# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HY_II_207_6
_database_code_depnum_ccdc_archive 'CCDC 1871565'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojtas'
;University of South Florida
United States of America
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C452.15 H656.60 Cl6.50 K2 N86 O94 Si16'
_chemical_formula_weight         9559.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0002 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0025 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0642 0.0611 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0318 0.0265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.0931 0.0976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_H-M_alt        'P 2'
_space_group_name_Hall           'P 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'

_cell_length_a                   30.320(3)
_cell_length_b                   22.277(2)
_cell_length_c                   44.399(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.4610(14)
_cell_angle_gamma                90
_cell_volume                     29038(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9242
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      13.9

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             10192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.030
_shelx_estimated_absorpt_T_min   0.999
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8842
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'Sadabs-2016/2, Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.44281
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Pilatus3 X CdTe 1M'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            734274
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         0.813
_diffrn_reflns_theta_max         16.169
_diffrn_reflns_theta_full        15.408
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             115388
_reflns_number_gt                92579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.949
_reflns_Friedel_fraction_full    0.962

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2073P)²+4.5400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 37612 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         115388
_refine_ls_number_parameters     6719
_refine_ls_number_restraints     12939
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0953
_refine_ls_wR_factor_ref         0.2830
_refine_ls_wR_factor_gt          0.2614
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.000000 0.46366(7) 0.500000 0.0530(4) Uani 1 2 d S T P . .
K2 K 0.000000 1.21613(8) 0.000000 0.0711(5) Uani 1 2 d S T P . .
K3 K 0.49317(4) 0.81824(8) 0.24523(3) 0.0662(3) Uani 1 1 d . . . . .
Si30_1 Si -0.16404(6) 0.53399(8) 0.30356(4) 0.0641(4) Uani 1 1 d D U . . .
O1_1 O -0.03959(13) 0.55262(15) 0.46367(8) 0.0477(7) Uani 1 1 d . . . . .
O19_1 O -0.08447(12) 0.73090(16) 0.34301(8) 0.0478(7) Uani 1 1 d D U . . .
O23_1 O 0.00610(14) 0.74155(18) 0.32374(9) 0.0566(9) Uani 1 1 d D U . . .
O25_1 O -0.04388(15) 0.6937(2) 0.28468(9) 0.0637(10) Uani 1 1 d D U . . .
O29_1 O -0.13207(15) 0.59422(19) 0.30304(10) 0.0600(9) Uani 1 1 d D U . . .
N3_1 N -0.03057(15) 0.52308(18) 0.41631(9) 0.0443(8) Uani 1 1 d . . . . .
H3_1 H -0.030478 0.485344 0.422179 0.053 Uiso 1 1 calc R U . . .
N5_1 N -0.02806(15) 0.58975(18) 0.37466(9) 0.0448(8) Uani 1 1 d . . . . .
N8_1 N -0.03661(14) 0.68042(18) 0.43955(10) 0.0440(8) Uani 1 1 d D . . . .
N10_1 N -0.03488(14) 0.69367(18) 0.38968(9) 0.0425(8) Uani 1 1 d D U . . .
N11_1 N -0.02208(17) 0.4878(2) 0.36898(10) 0.0524(10) Uani 1 1 d . . . . .
H11A_1 H -0.019865 0.493283 0.349786 0.063 Uiso 1 1 calc R U . . .
H11B_1 H -0.021206 0.451211 0.376615 0.063 Uiso 1 1 calc R U . . .
C2_1 C -0.03453(17) 0.5670(2) 0.43762(11) 0.0441(10) Uani 1 1 d . . . . .
C4_1 C -0.02676(18) 0.5346(2) 0.38641(11) 0.0457(10) Uani 1 1 d . . . . .
C6_1 C -0.03159(17) 0.6333(2) 0.39514(11) 0.0436(10) Uani 1 1 d D . . . .
C7_1 C -0.03292(17) 0.6260(2) 0.42593(11) 0.0429(9) Uani 1 1 d . . . . .
C9_1 C -0.03802(16) 0.7206(2) 0.41744(11) 0.0423(9) Uani 1 1 d D U . . .
C12_1 C -0.04106(16) 0.7856(2) 0.42270(11) 0.0431(9) Uani 1 1 d D U . . .
C13_1 C -0.01384(17) 0.8098(2) 0.44967(12) 0.0475(10) Uani 1 1 d D U . . .
H13_1 H 0.006691 0.784741 0.463911 0.057 Uiso 1 1 calc R U . . .
C14_1 C -0.01635(19) 0.8708(2) 0.45609(12) 0.0514(11) Uani 1 1 d D U . . .
H14_1 H 0.002646 0.887218 0.474554 0.062 Uiso 1 1 calc R U . . .
C15_1 C -0.04677(19) 0.9076(2) 0.43537(13) 0.0528(11) Uani 1 1 d D U . . .
H15_1 H -0.047961 0.949420 0.439328 0.063 Uiso 1 1 calc R U . . .
C16_1 C -0.07504(18) 0.8829(2) 0.40914(14) 0.0522(11) Uani 1 1 d D U . . .
H16_1 H -0.096922 0.907621 0.395670 0.063 Uiso 1 1 calc R U . . .
C17_1 C -0.07218(17) 0.8221(2) 0.40194(13) 0.0486(10) Uani 1 1 d D U . . .
H17_1 H -0.090965 0.805812 0.383345 0.058 Uiso 1 1 calc R U . . .
C18_1 C -0.03856(16) 0.7257(2) 0.36012(11) 0.0429(9) Uani 1 1 d D U . . .
H18_1 H -0.025862 0.767051 0.364967 0.052 Uiso 1 1 calc R U . . .
C20_1 C -0.09538(17) 0.6879(2) 0.31835(12) 0.0495(10) Uani 1 1 d D U . . .
H20_1 H -0.113850 0.708037 0.299201 0.059 Uiso 1 1 calc R U . . .
C21_1 C -0.05002(17) 0.6670(2) 0.31234(12) 0.0492(10) Uani 1 1 d D U . . .
H21_1 H -0.047676 0.622239 0.311901 0.059 Uiso 1 1 calc R U . . .
C22_1 C -0.01275(16) 0.6949(2) 0.33842(11) 0.0437(9) Uani 1 1 d D U . . .
H22_1 H 0.010417 0.665137 0.349398 0.052 Uiso 1 1 calc R U . . .
C24_1 C -0.0016(2) 0.7243(3) 0.29177(13) 0.0589(13) Uani 1 1 d D U . . .
C26_1 C 0.0358(2) 0.6823(3) 0.28725(16) 0.0674(15) Uani 1 1 d D U . . .
H26A_1 H 0.065031 0.703568 0.292172 0.101 Uiso 1 1 calc R U . . .
H26B_1 H 0.037765 0.647529 0.301071 0.101 Uiso 1 1 calc R U . . .
H26C_1 H 0.028773 0.668574 0.265591 0.101 Uiso 1 1 calc R U . . .
C27_1 C -0.0052(3) 0.7799(4) 0.2723(2) 0.083(2) Uani 1 1 d D U . . .
H27A_1 H 0.024161 0.800943 0.277284 0.124 Uiso 1 1 calc R U . . .
H27B_1 H -0.013287 0.768885 0.250227 0.124 Uiso 1 1 calc R U . . .
H27C_1 H -0.028705 0.806305 0.276628 0.124 Uiso 1 1 calc R U . . .
C28_1 C -0.12346(19) 0.6370(3) 0.32729(13) 0.0528(11) Uani 1 1 d D U . . .
H28A_1 H -0.106501 0.618215 0.346979 0.063 Uiso 1 1 calc R U . . .
H28B_1 H -0.152552 0.652927 0.330306 0.063 Uiso 1 1 calc R U . . .
C31_1 C -0.1504(3) 0.5000(4) 0.34310(18) 0.0784(18) Uani 1 1 d D U . . .
H31A_1 H -0.169526 0.464534 0.343039 0.118 Uiso 1 1 calc R U . . .
H31B_1 H -0.118241 0.488234 0.349008 0.118 Uiso 1 1 calc R U . . .
H31C_1 H -0.156232 0.529386 0.358078 0.118 Uiso 1 1 calc R U . . .
C32_1 C -0.2248(3) 0.5565(4) 0.2921(2) 0.086(2) Uani 1 1 d D U . . .
H32A_1 H -0.244060 0.521241 0.292345 0.129 Uiso 1 1 calc R U . . .
H32B_1 H -0.230630 0.586490 0.306824 0.129 Uiso 1 1 calc R U . . .
H32C_1 H -0.231924 0.573717 0.271143 0.129 Uiso 1 1 calc R U . . .
C33_1 C -0.1483(3) 0.4808(3) 0.27505(18) 0.0811(18) Uani 1 1 d D U . . .
C34_1 C -0.1601(3) 0.5091(4) 0.24230(18) 0.087(2) Uani 1 1 d D U . . .
H34A_1 H -0.143715 0.547105 0.242840 0.130 Uiso 1 1 calc R U . . .
H34B_1 H -0.151175 0.481585 0.227634 0.130 Uiso 1 1 calc R U . . .
H34C_1 H -0.192989 0.516476 0.235610 0.130 Uiso 1 1 calc R U . . .
C35_1 C -0.0961(4) 0.4685(5) 0.2848(2) 0.098(2) Uani 1 1 d D U . . .
H35A_1 H -0.079550 0.506455 0.285552 0.147 Uiso 1 1 calc R U . . .
H35B_1 H -0.088062 0.449656 0.305440 0.147 Uiso 1 1 calc R U . . .
H35C_1 H -0.087784 0.441565 0.269673 0.147 Uiso 1 1 calc R U . . .
C36_1 C -0.1742(5) 0.4212(5) 0.2739(3) 0.123(4) Uani 1 1 d D U . . .
H36A_1 H -0.166843 0.403015 0.294682 0.185 Uiso 1 1 calc R U . . .
H36B_1 H -0.207026 0.428810 0.267198 0.185 Uiso 1 1 calc R U . . .
H36C_1 H -0.165213 0.393920 0.259222 0.185 Uiso 1 1 calc R U . . .
O1_2 O 0.06188(13) 0.51460(15) 0.47227(8) 0.0465(7) Uani 1 1 d . . . . .
O19_2 O 0.16778(17) 0.7218(2) 0.40868(13) 0.0735(13) Uani 1 1 d D U . . .
O23_2 O 0.09010(19) 0.81003(18) 0.38304(10) 0.0679(11) Uani 1 1 d D U . . .
O25_2 O 0.1423(2) 0.85899(19) 0.41983(12) 0.0760(12) Uani 1 1 d D U . . .
N3_2 N 0.06688(14) 0.61338(18) 0.48811(9) 0.0422(8) Uani 1 1 d . . . . .
H3_2 H 0.057912 0.603392 0.504815 0.051 Uiso 1 1 calc R U . . .
N5_2 N 0.09083(14) 0.69398(18) 0.46065(10) 0.0435(8) Uani 1 1 d . . . . .
N8_2 N 0.08809(15) 0.56166(18) 0.41446(10) 0.0451(9) Uani 1 1 d D . . . .
N10_2 N 0.10522(15) 0.65879(18) 0.41183(10) 0.0456(9) Uani 1 1 d D U . . .
N11_2 N 0.07192(15) 0.71027(18) 0.50696(9) 0.0461(9) Uani 1 1 d . . . . .
H11A_2 H 0.078029 0.748682 0.505736 0.055 Uiso 1 1 calc R U . . .
H11B_2 H 0.062611 0.696647 0.522930 0.055 Uiso 1 1 calc R U . . .
C2_2 C 0.07007(17) 0.5678(2) 0.46703(11) 0.0427(9) Uani 1 1 d . . . . .
C4_2 C 0.07680(15) 0.6724(2) 0.48441(11) 0.0404(9) Uani 1 1 d . . . . .
C6_2 C 0.09282(16) 0.6507(2) 0.43957(11) 0.0406(9) Uani 1 1 d D . . . .
C7_2 C 0.08279(17) 0.5909(2) 0.44063(11) 0.0434(10) Uani 1 1 d . . . . .
C9_2 C 0.10197(18) 0.6028(2) 0.39778(12) 0.0461(10) Uani 1 1 d D U . . .
C12_2 C 0.11122(19) 0.5892(2) 0.36744(12) 0.0478(11) Uani 1 1 d D U . . .
C13_2 C 0.0836(2) 0.5482(2) 0.34828(13) 0.0547(12) Uani 1 1 d D U . . .
H13_2 H 0.057868 0.532216 0.354032 0.066 Uiso 1 1 calc R U . . .
C14_2 C 0.0932(3) 0.5301(3) 0.32069(15) 0.0667(16) Uani 1 1 d D U . . .
H14_2 H 0.073928 0.501850 0.307682 0.080 Uiso 1 1 calc R U . . .
C15_2 C 0.1306(3) 0.5532(3) 0.31204(16) 0.0711(17) Uani 1 1 d D U . . .
H15_2 H 0.137646 0.539692 0.293473 0.085 Uiso 1 1 calc R U . . .
C16_2 C 0.1573(3) 0.5950(3) 0.33017(17) 0.0698(17) Uani 1 1 d D U . . .
H16_2 H 0.182179 0.611951 0.323696 0.084 Uiso 1 1 calc R U . . .
C17_2 C 0.1485(2) 0.6137(3) 0.35835(15) 0.0595(14) Uani 1 1 d D U . . .
H17_2 H 0.167591 0.642530 0.371066 0.071 Uiso 1 1 calc R U . . .
C18_2 C 0.1197(2) 0.7144(2) 0.39928(13) 0.0538(12) Uani 1 1 d D U . . .
H18_2 H 0.110492 0.711838 0.376057 0.065 Uiso 1 1 calc R U . . .
C20_2 C 0.1810(2) 0.7637(3) 0.43431(19) 0.0721(15) Uani 1 1 d D U . . .
H20_2 H 0.204949 0.790777 0.429847 0.087 Uiso 1 1 calc R U . . .
C21_2 C 0.1383(2) 0.8019(3) 0.43301(15) 0.0621(13) Uani 1 1 d D U . . .
H21_2 H 0.131655 0.805437 0.453894 0.075 Uiso 1 1 calc R U . . .
C22_2 C 0.0989(2) 0.7710(2) 0.40902(13) 0.0546(12) Uani 1 1 d D U . . .
H22_2 H 0.071481 0.763102 0.417144 0.065 Uiso 1 1 calc R U . . .
C24_2 C 0.1027(3) 0.8684(2) 0.39635(15) 0.0716(17) Uani 1 1 d D U . . .
C26_2 C 0.0626(3) 0.8920(3) 0.40895(18) 0.080(2) Uani 1 1 d D U . . .
H26A_2 H 0.035763 0.897866 0.391594 0.120 Uiso 1 1 calc R U . . .
H26B_2 H 0.055576 0.862811 0.423577 0.120 Uiso 1 1 calc R U . . .
H26C_2 H 0.071188 0.930373 0.419645 0.120 Uiso 1 1 calc R U . . .
C27_2 C 0.1119(4) 0.9076(3) 0.37116(19) 0.090(3) Uani 1 1 d D U . . .
H27A_2 H 0.083657 0.913466 0.354989 0.135 Uiso 1 1 calc R U . . .
H27B_2 H 0.123508 0.946516 0.379946 0.135 Uiso 1 1 calc R U . . .
H27C_2 H 0.134648 0.888286 0.362064 0.135 Uiso 1 1 calc R U . . .
C28_2 C 0.2007(2) 0.7336(4) 0.4649(2) 0.0861(19) Uani 1 1 d D U . . .
H28A_2^a H 0.203553 0.763914 0.481571 0.103 Uiso 0.75 1 calc R U P A 1
H28B_2^a H 0.178763 0.702881 0.468161 0.103 Uiso 0.75 1 calc R U P A 1
H28A_2^b H 0.180409 0.703558 0.470915 0.103 Uiso 0.25 1 calc R U P B 2
H28B_2^b H 0.213688 0.761453 0.482212 0.103 Uiso 0.25 1 calc R U P B 2
Si30_2^a Si 0.2584(2) 0.6363(3) 0.46157(15) 0.0796(14) Uani 0.75 1 d D U P C 1
O29_2^a O 0.2442(2) 0.7052(4) 0.4685(2) 0.0828(19) Uani 0.75 1 d D U P C 1
C31_2^a C 0.2110(5) 0.5843(7) 0.4614(6) 0.100(6) Uani 0.75 1 d D U P C 1
H31A_2^a H 0.219972 0.543435 0.457244 0.151 Uiso 0.75 1 calc R U P C 1
H31B_2^a H 0.203743 0.585444 0.481675 0.151 Uiso 0.75 1 calc R U P C 1
H31C_2^a H 0.184209 0.596311 0.445138 0.151 Uiso 0.75 1 calc R U P C 1
C32_2^a C 0.2689(5) 0.6358(7) 0.4211(3) 0.098(3) Uani 0.75 1 d D U P C 1
H32A_2^a H 0.277456 0.595223 0.416214 0.148 Uiso 0.75 1 calc R U P C 1
H32B_2^a H 0.241081 0.648086 0.405872 0.148 Uiso 0.75 1 calc R U P C 1
H32C_2^a H 0.293577 0.663780 0.420498 0.148 Uiso 0.75 1 calc R U P C 1
C33_2^a C 0.3116(4) 0.6139(7) 0.4907(3) 0.112(4) Uani 0.75 1 d D U P C 1
C34_2^a C 0.3499(4) 0.6574(9) 0.4907(5) 0.134(5) Uani 0.75 1 d D U P C 1
H34A_2^a H 0.341233 0.697638 0.496119 0.202 Uiso 0.75 1 calc R U P C 1
H34B_2^a H 0.377439 0.644458 0.506040 0.202 Uiso 0.75 1 calc R U P C 1
H34C_2^a H 0.355773 0.658308 0.470009 0.202 Uiso 0.75 1 calc R U P C 1
C35_2^a C 0.3011(5) 0.6124(12) 0.5228(4) 0.139(6) Uani 0.75 1 d D U P C 1
H35A_2^a H 0.276277 0.584010 0.522410 0.209 Uiso 0.75 1 calc R U P C 1
H35B_2^a H 0.328372 0.599540 0.538489 0.209 Uiso 0.75 1 calc R U P C 1
H35C_2^a H 0.292110 0.652501 0.528048 0.209 Uiso 0.75 1 calc R U P C 1
C36_2^a C 0.3285(6) 0.5533(8) 0.4821(6) 0.148(6) Uani 0.75 1 d D U P C 1
H36A_2^a H 0.305117 0.522669 0.481675 0.222 Uiso 0.75 1 calc R U P C 1
H36B_2^a H 0.334787 0.556017 0.461549 0.222 Uiso 0.75 1 calc R U P C 1
H36C_2^a H 0.356453 0.542167 0.497580 0.222 Uiso 0.75 1 calc R U P C 1
Si30_2^b Si 0.2549(5) 0.6456(9) 0.4682(5) 0.093(5) Uani 0.25 1 d D U P C 2
O29_2^b O 0.2349(6) 0.7077(9) 0.4493(5) 0.074(4) Uani 0.25 1 d D U P C 2
C31_2^b C 0.2072(14) 0.595(2) 0.4699(12) 0.101(14) Uani 0.25 1 d D U P C 2
H31D_2^b H 0.219227 0.558134 0.481137 0.152 Uiso 0.25 1 calc R U P C 2
H31E_2^b H 0.186786 0.614975 0.480671 0.152 Uiso 0.25 1 calc R U P C 2
H31F_2^b H 0.190202 0.584492 0.448693 0.152 Uiso 0.25 1 calc R U P C 2
C32_2^b C 0.2942(9) 0.6635(17) 0.5072(6) 0.086(7) Uani 0.25 1 d D U P C 2
H32D_2^b H 0.305611 0.626135 0.517985 0.130 Uiso 0.25 1 calc R U P C 2
H32E_2^b H 0.319938 0.687437 0.504199 0.130 Uiso 0.25 1 calc R U P C 2
H32F_2^b H 0.277623 0.686410 0.519698 0.130 Uiso 0.25 1 calc R U P C 2
C33_2^b C 0.2910(8) 0.6149(11) 0.4425(6) 0.084(5) Uani 0.25 1 d D U P C 2
C34_2^b C 0.2591(13) 0.6020(16) 0.4094(7) 0.099(9) Uani 0.25 1 d D U P C 2
H34D_2^b H 0.243666 0.639153 0.400781 0.149 Uiso 0.25 1 calc R U P C 2
H34E_2^b H 0.277368 0.587046 0.395620 0.149 Uiso 0.25 1 calc R U P C 2
H34F_2^b H 0.236366 0.571804 0.411113 0.149 Uiso 0.25 1 calc R U P C 2
C35_2^b C 0.3274(10) 0.6613(13) 0.4382(9) 0.090(8) Uani 0.25 1 d D U P C 2
H35D_2^b H 0.312404 0.699440 0.430941 0.135 Uiso 0.25 1 calc R U P C 2
H35E_2^b H 0.349615 0.667463 0.458175 0.135 Uiso 0.25 1 calc R U P C 2
H35F_2^b H 0.342923 0.646085 0.422908 0.135 Uiso 0.25 1 calc R U P C 2
C36_2^b C 0.3134(11) 0.5546(12) 0.4539(10) 0.094(8) Uani 0.25 1 d D U P C 2
H36D_2^b H 0.290022 0.526064 0.456386 0.140 Uiso 0.25 1 calc R U P C 2
H36E_2^b H 0.328916 0.538983 0.438611 0.140 Uiso 0.25 1 calc R U P C 2
H36F_2^b H 0.335607 0.560360 0.473878 0.140 Uiso 0.25 1 calc R U P C 2
O1_3 O -0.03290(14) 0.41184(15) 0.44510(8) 0.0498(8) Uani 1 1 d . . . . .
O19_3 O -0.09294(14) 0.1963(2) 0.33910(8) 0.0581(9) Uani 1 1 d D U . . .
O23_3 O -0.00239(18) 0.1142(2) 0.36402(15) 0.0810(14) Uani 1 1 d D U . . .
O25_3 O -0.0649(2) 0.0582(3) 0.3637(2) 0.121(3) Uani 1 1 d D U . . .
N3_3 N -0.04881(16) 0.31553(18) 0.45621(9) 0.0461(9) Uani 1 1 d . . . . .
H3_3 H -0.050135 0.326905 0.474944 0.055 Uiso 1 1 calc R U . . .
N5_3 N -0.05592(17) 0.23290(19) 0.42147(9) 0.0510(10) Uani 1 1 d . . . . .
N8_3 N -0.02712(16) 0.36156(19) 0.38181(9) 0.0471(9) Uani 1 1 d D . . . .
N10_3 N -0.04210(16) 0.26334(19) 0.37202(9) 0.0473(9) Uani 1 1 d D U . . .
N11_3 N -0.0658(2) 0.2204(2) 0.47059(10) 0.0579(12) Uani 1 1 d . . . . .
H11A_3 H -0.071200 0.181976 0.466705 0.069 Uiso 1 1 calc R U . . .
H11B_3 H -0.066452 0.235210 0.488851 0.069 Uiso 1 1 calc R U . . .
C2_3 C -0.03876(18) 0.3599(2) 0.43638(10) 0.0454(10) Uani 1 1 d . . . . .
C4_3 C -0.0567(2) 0.2561(2) 0.44882(11) 0.0499(11) Uani 1 1 d . . . . .
C6_3 C -0.04555(19) 0.2744(2) 0.40209(11) 0.0486(11) Uani 1 1 d D . . . .
C7_3 C -0.03655(19) 0.3343(2) 0.40771(11) 0.0463(10) Uani 1 1 d . . . . .
C9_3 C -0.03153(18) 0.3184(2) 0.36085(11) 0.0474(10) Uani 1 1 d D U . . .
C12_3 C -0.0249(2) 0.3285(2) 0.32938(11) 0.0514(11) Uani 1 1 d D U . . .
C13_3 C 0.0094(2) 0.3683(2) 0.32610(14) 0.0579(13) Uani 1 1 d D U . . .
H13_3 H 0.028886 0.386699 0.343820 0.069 Uiso 1 1 calc R U . . .
C14_3 C 0.0145(3) 0.3804(3) 0.29632(16) 0.0688(16) Uani 1 1 d D U . . .
H14_3 H 0.037633 0.407272 0.293768 0.083 Uiso 1 1 calc R U . . .
C15_3 C -0.0136(3) 0.3540(3) 0.27062(15) 0.0720(16) Uani 1 1 d D U . . .
H15_3 H -0.009820 0.362758 0.250479 0.086 Uiso 1 1 calc R U . . .
C16_3 C -0.0472(3) 0.3149(3) 0.27391(14) 0.0713(16) Uani 1 1 d D U . . .
H16_3 H -0.066186 0.296203 0.256082 0.086 Uiso 1 1 calc R U . . .
C17_3 C -0.0536(2) 0.3026(3) 0.30320(12) 0.0591(13) Uani 1 1 d D U . . .
H17_3 H -0.077446 0.276599 0.305354 0.071 Uiso 1 1 calc R U . . .
C18_3 C -0.04705(19) 0.2063(2) 0.35519(11) 0.0511(11) Uani 1 1 d D U . . .
H18_3 H -0.028440 0.208387 0.339531 0.061 Uiso 1 1 calc R U . . .
C20_3 C -0.1133(2) 0.1495(3) 0.35360(14) 0.0611(13) Uani 1 1 d D U . . .
H20_3 H -0.130509 0.122080 0.336915 0.073 Uiso 1 1 calc R U . . .
C21_3 C -0.0748(2) 0.1140(3) 0.3743(2) 0.0742(16) Uani 1 1 d D U . . .
H21_3 H -0.080154 0.109920 0.395553 0.089 Uiso 1 1 calc R U . . .
C22_3 C -0.0312(2) 0.1514(2) 0.37608(16) 0.0617(13) Uani 1 1 d D U . . .
H22_3 H -0.016529 0.163740 0.397946 0.074 Uiso 1 1 calc R U . . .
C24_3 C -0.0264(2) 0.0597(3) 0.35306(17) 0.0680(15) Uani 1 1 d D U . . .
C26_3 C 0.0043(4) 0.0087(5) 0.3653(5) 0.161(7) Uani 1 1 d D U . . .
H26A_3 H 0.031540 0.011095 0.357320 0.241 Uiso 1 1 calc R U . . .
H26B_3 H 0.013106 0.010450 0.388095 0.241 Uiso 1 1 calc R U . . .
H26C_3 H -0.011646 -0.029166 0.358651 0.241 Uiso 1 1 calc R U . . .
C27_3 C -0.0414(4) 0.0669(7) 0.3182(3) 0.134(4) Uani 1 1 d D U . . .
H27A_3 H -0.014622 0.068211 0.309626 0.201 Uiso 1 1 calc R U . . .
H27B_3 H -0.060706 0.032808 0.309186 0.201 Uiso 1 1 calc R U . . .
H27C_3 H -0.058751 0.104247 0.313089 0.201 Uiso 1 1 calc DR U . . .
C28_3 C -0.1465(2) 0.1751(3) 0.37084(14) 0.0643(13) Uani 1 1 d D U . . .
H28A_3^a H -0.162283 0.141353 0.378278 0.077 Uiso 0.5 1 calc R U P D 1
H28B_3^a H -0.129028 0.197074 0.389362 0.077 Uiso 0.5 1 calc R U P D 1
H28A_3^b H -0.160014 0.142418 0.380760 0.077 Uiso 0.5 1 calc R U P E 2
H28B_3^b H -0.130707 0.203312 0.387211 0.077 Uiso 0.5 1 calc R U P E 2
Si30_3^b Si -0.20415(15) 0.27296(17) 0.35244(13) 0.0754(10) Uani 0.5 1 d D U P
F 2
O29_3^b O -0.1814(8) 0.2058(9) 0.3482(4) 0.068(3) Uani 0.5 1 d D U P F 2
C31_3^b C -0.1623(6) 0.3291(5) 0.3686(5) 0.110(7) Uani 0.5 1 d D U P F 2
H31A_3^b H -0.177642 0.367093 0.370512 0.165 Uiso 0.5 1 calc R U P F 2
H31B_3^b H -0.144708 0.316106 0.389184 0.165 Uiso 0.5 1 calc R U P F 2
H31C_3^b H -0.141820 0.334578 0.354897 0.165 Uiso 0.5 1 calc R U P F 2
C32_3^b C -0.2323(6) 0.2963(10) 0.3102(4) 0.102(5) Uani 0.5 1 d D U P F 2
H32A_3^b H -0.246784 0.335678 0.310185 0.153 Uiso 0.5 1 calc R U P F 2
H32B_3^b H -0.209061 0.298678 0.298388 0.153 Uiso 0.5 1 calc R U P F 2
H32C_3^b H -0.255335 0.266572 0.300665 0.153 Uiso 0.5 1 calc R U P F 2
C33_3^b C -0.2517(6) 0.2589(8) 0.3725(5) 0.103(4) Uani 0.5 1 d D U P F 2
C34_3^b C -0.2846(8) 0.2107(13) 0.3559(7) 0.165(11) Uani 0.5 1 d D U P F 2
H34A_3^b H -0.267588 0.174209 0.353800 0.248 Uiso 0.5 1 calc R U P F 2
H34B_3^b H -0.306730 0.201676 0.368086 0.248 Uiso 0.5 1 calc R U P F 2
H34C_3^b H -0.300739 0.225132 0.335269 0.248 Uiso 0.5 1 calc R U P F 2
C35_3^b C -0.2279(10) 0.2370(15) 0.4047(5) 0.164(11) Uani 0.5 1 d D U P F 2
H35A_3^b H -0.212659 0.198756 0.403074 0.246 Uiso 0.5 1 calc R U P F 2
H35B_3^b H -0.205292 0.266730 0.414927 0.246 Uiso 0.5 1 calc R U P F 2
H35C_3^b H -0.250339 0.231228 0.416969 0.246 Uiso 0.5 1 calc R U P F 2
C36_3^b C -0.2739(10) 0.3170(13) 0.3771(8) 0.171(12) Uani 0.5 1 d D U P F 2
H36A_3^b H -0.290017 0.333345 0.356882 0.256 Uiso 0.5 1 calc R U P F 2
H36B_3^b H -0.295701 0.310063 0.389804 0.256 Uiso 0.5 1 calc R U P F 2
H36C_3^b H -0.250653 0.345565 0.387762 0.256 Uiso 0.5 1 calc R U P F 2
Si30_3^a Si -0.2069(3) 0.2528(4) 0.3748(2) 0.124(2) Uani 0.5 1 d D U P F 1
O29_3^a O -0.1790(8) 0.2134(12) 0.3534(5) 0.086(5) Uani 0.5 1 d D U P F 1
C31_3^a C -0.1692(12) 0.2861(17) 0.4115(7) 0.189(14) Uani 0.5 1 d D U P F 1
H31D_3^a H -0.187958 0.308392 0.422715 0.284 Uiso 0.5 1 calc R U P F 1
H31E_3^a H -0.153035 0.253789 0.424756 0.284 Uiso 0.5 1 calc R U P F 1
H31F_3^a H -0.147035 0.313339 0.406014 0.284 Uiso 0.5 1 calc R U P F 1
C32_3^a C -0.2457(10) 0.1982(13) 0.3901(9) 0.161(10) Uani 0.5 1 d D U P F 1
H32D_3^a H -0.262417 0.220416 0.402784 0.241 Uiso 0.5 1 calc R U P F 1
H32E_3^a H -0.267325 0.179463 0.372512 0.241 Uiso 0.5 1 calc R U P F 1
H32F_3^a H -0.226994 0.167135 0.402835 0.241 Uiso 0.5 1 calc R U P F 1
C33_3^a C -0.2452(8) 0.3026(11) 0.3469(6) 0.146(6) Uani 0.5 1 d D U P F 1
C34_3^a C -0.2125(17) 0.341(2) 0.3347(13) 0.231(15) Uani 0.5 1 d D U P F 1
H34D_3^a H -0.193382 0.364528 0.351894 0.346 Uiso 0.5 1 calc R U P F 1
H34E_3^a H -0.193154 0.315895 0.325404 0.346 Uiso 0.5 1 calc R U P F 1
H34F_3^a H -0.229763 0.369118 0.318947 0.346 Uiso 0.5 1 calc R U P F 1
C35_3^a C -0.2772(15) 0.264(2) 0.3223(10) 0.214(16) Uani 0.5 1 d D U P F 1
H35D_3^a H -0.297088 0.240592 0.332109 0.321 Uiso 0.5 1 calc R U P F 1
H35E_3^a H -0.295774 0.290229 0.306291 0.321 Uiso 0.5 1 calc R U P F 1
H35F_3^a H -0.259165 0.237006 0.312748 0.321 Uiso 0.5 1 calc R U P F 1
C36_3^a C -0.2736(15) 0.341(2) 0.3642(12) 0.222(17) Uani 0.5 1 d D U P F 1
H36D_3^a H -0.294472 0.315302 0.371934 0.334 Uiso 0.5 1 calc R U P F 1
H36E_3^a H -0.253072 0.361695 0.381810 0.334 Uiso 0.5 1 calc R U P F 1
H36F_3^a H -0.291081 0.371112 0.349928 0.334 Uiso 0.5 1 calc R U P F 1
O1_4 O 0.05711(13) 0.37519(15) 0.48989(8) 0.0477(7) Uani 1 1 d . . . . .
O19_4 O 0.13708(15) 0.18409(19) 0.39760(11) 0.0627(10) Uani 1 1 d D U . . .
O23_4 O 0.05117(16) 0.2107(2) 0.33875(9) 0.0640(10) Uani 1 1 d D U . . .
O25_4 O 0.11681(18) 0.2336(2) 0.32516(10) 0.0728(12) Uani 1 1 d D U . . .
N3_4 N 0.07947(17) 0.40448(19) 0.44641(10) 0.0494(9) Uani 1 1 d . . . . .
H3_4 H 0.077537 0.442357 0.451567 0.059 Uiso 1 1 calc R U . . .
N5_4 N 0.09793(18) 0.3376(2) 0.40960(11) 0.0542(10) Uani 1 1 d . . . . .
N8_4 N 0.06207(17) 0.24720(18) 0.46571(9) 0.0482(9) Uani 1 1 d D . . . .
N10_4 N 0.08519(16) 0.23347(19) 0.42185(9) 0.0480(9) Uani 1 1 d D U . . .
N11_4 N 0.1033(2) 0.4394(2) 0.40398(13) 0.0669(14) Uani 1 1 d . . . . .
H11A_4 H 0.112869 0.433607 0.387040 0.080 Uiso 1 1 calc R U . . .
H11B_4 H 0.100410 0.476092 0.410534 0.080 Uiso 1 1 calc R U . . .
C2_4 C 0.06824(18) 0.3610(2) 0.46584(11) 0.0458(10) Uani 1 1 d . . . . .
C4_4 C 0.0934(2) 0.3925(2) 0.41972(12) 0.0511(11) Uani 1 1 d . . . . .
C6_4 C 0.08591(19) 0.2946(2) 0.42736(12) 0.0482(11) Uani 1 1 d D . . . .
C7_4 C 0.0718(2) 0.3016(2) 0.45425(11) 0.0475(10) Uani 1 1 d . . . . .
C9_4 C 0.07050(18) 0.2074(2) 0.44625(11) 0.0467(10) Uani 1 1 d D U . . .
C12_4 C 0.06517(19) 0.1422(2) 0.45001(11) 0.0471(10) Uani 1 1 d D U . . .
C13_4 C 0.0274(2) 0.1226(2) 0.45941(11) 0.0497(11) Uani 1 1 d D U . . .
H13_4 H 0.005646 0.150804 0.462762 0.060 Uiso 1 1 calc R U . . .
C14_4 C 0.0213(2) 0.0616(2) 0.46397(12) 0.0553(12) Uani 1 1 d D U . . .
H14_4 H -0.004757 0.048018 0.470226 0.066 Uiso 1 1 calc R U . . .
C15_4 C 0.0534(2) 0.0212(2) 0.45934(13) 0.0560(12) Uani 1 1 d D U . . .
H15_4 H 0.049111 -0.020423 0.462199 0.067 Uiso 1 1 calc R U . . .
C16_4 C 0.0914(2) 0.0404(3) 0.45062(14) 0.0591(12) Uani 1 1 d D U . . .
H16_4 H 0.113602 0.012118 0.447980 0.071 Uiso 1 1 calc R U . . .
C17_4 C 0.0976(2) 0.1011(2) 0.44566(14) 0.0554(12) Uani 1 1 d D U . . .
H17_4 H 0.123725 0.114459 0.439369 0.066 Uiso 1 1 calc R U . . .
C18_4 C 0.0917(2) 0.2026(2) 0.39420(12) 0.0520(11) Uani 1 1 d D U . . .
H18_4 H 0.071823 0.166160 0.390600 0.062 Uiso 1 1 calc R U . . .
C20_4 C 0.1606(2) 0.2229(3) 0.38047(16) 0.0670(14) Uani 1 1 d D U . . .
H20_4 H 0.179191 0.197728 0.369644 0.080 Uiso 1 1 calc R U . . .
C21_4 C 0.1235(2) 0.2561(3) 0.35589(14) 0.0645(14) Uani 1 1 d D U . . .
H21_4 H 0.129493 0.300312 0.356527 0.077 Uiso 1 1 calc R U . . .
C22_4 C 0.0787(2) 0.2422(3) 0.36489(12) 0.0592(12) Uani 1 1 d D U . . .
H22_4 H 0.063446 0.279949 0.369056 0.071 Uiso 1 1 calc R U . . .
C24_4 C 0.0793(2) 0.1924(3) 0.31846(13) 0.0649(14) Uani 1 1 d D U . . .
C26_4 C 0.0511(3) 0.2057(4) 0.28567(16) 0.0768(17) Uani 1 1 d D U . . .
H26A_4 H 0.025112 0.178175 0.280368 0.115 Uiso 1 1 calc R U . . .
H26B_4 H 0.040062 0.247176 0.284616 0.115 Uiso 1 1 calc R U . . .
H26C_4 H 0.070035 0.200339 0.270909 0.115 Uiso 1 1 calc R U . . .
C27_4 C 0.0935(3) 0.1295(4) 0.32398(18) 0.0780(17) Uani 1 1 d D U . . .
H27A_4 H 0.066648 0.103462 0.319044 0.117 Uiso 1 1 calc R U . . .
H27B_4 H 0.113799 0.118831 0.310727 0.117 Uiso 1 1 calc R U . . .
H27C_4 H 0.109713 0.124237 0.345871 0.117 Uiso 1 1 calc R U . . .
C28_4 C 0.1918(3) 0.2635(4) 0.40349(17) 0.0777(18) Uani 1 1 d D U . . .
H28A_4^a H 0.174999 0.280459 0.417974 0.093 Uiso 0.5 1 calc R U P G 1
H28B_4^a H 0.217635 0.239718 0.415849 0.093 Uiso 0.5 1 calc R U P G 1
H28A_4^b H 0.174635 0.296156 0.410542 0.093 Uiso 0.5 1 calc R U P H 2
H28B_4^b H 0.209107 0.240743 0.421803 0.093 Uiso 0.5 1 calc R U P H 2
O29_4^a O 0.2090(5) 0.3114(6) 0.3882(3) 0.079(3) Uani 0.5 1 d D U P I 1
Si30_4^a Si 0.2432(2) 0.3661(2) 0.40600(13) 0.0926(15) Uani 0.5 1 d D U P I 1
C31_4^a C 0.2296(14) 0.4321(14) 0.3779(8) 0.143(11) Uani 0.5 1 d D U P I 1
H31A_4^a H 0.248466 0.466531 0.386789 0.215 Uiso 0.5 1 calc R U P I 1
H31B_4^a H 0.235866 0.420880 0.358086 0.215 Uiso 0.5 1 calc R U P I 1
H31C_4^a H 0.197319 0.442721 0.374521 0.215 Uiso 0.5 1 calc R U P I 1
C32_4^a C 0.2364(12) 0.3839(19) 0.4456(5) 0.120(9) Uani 0.5 1 d D U P I 1
H32A_4^a H 0.257417 0.416321 0.454743 0.179 Uiso 0.5 1 calc R U P I 1
H32B_4^a H 0.205033 0.396723 0.444189 0.179 Uiso 0.5 1 calc R U P I 1
H32C_4^a H 0.243279 0.348159 0.458827 0.179 Uiso 0.5 1 calc R U P I 1
C33_4^a C 0.3028(5) 0.3437(9) 0.4085(5) 0.121(5) Uani 0.5 1 d D U P I 1
C34_4^a C 0.3113(12) 0.2819(13) 0.4241(9) 0.147(9) Uani 0.5 1 d D U P I 1
H34A_4^a H 0.303679 0.283406 0.444316 0.220 Uiso 0.5 1 calc R U P I 1
H34B_4^a H 0.292216 0.251884 0.410871 0.220 Uiso 0.5 1 calc R U P I 1
H34C_4^a H 0.343458 0.271082 0.427244 0.220 Uiso 0.5 1 calc R U P I 1
C35_4^a C 0.3151(13) 0.340(2) 0.3769(7) 0.171(13) Uani 0.5 1 d D U P I 1
H35A_4^a H 0.309837 0.379330 0.366568 0.256 Uiso 0.5 1 calc R U P I 1
H35B_4^a H 0.347204 0.329060 0.380185 0.256 Uiso 0.5 1 calc R U P I 1
H35C_4^a H 0.295962 0.309862 0.363812 0.256 Uiso 0.5 1 calc R U P I 1
C36_4^a C 0.3371(11) 0.3906(16) 0.4280(9) 0.179(13) Uani 0.5 1 d D U P I 1
H36A_4^a H 0.331627 0.430045 0.417977 0.269 Uiso 0.5 1 calc R U P I 1
H36B_4^a H 0.332531 0.393154 0.449054 0.269 Uiso 0.5 1 calc R U P I 1
H36C_4^a H 0.368377 0.377885 0.429116 0.269 Uiso 0.5 1 calc R U P I 1
O29_4^b O 0.2221(4) 0.2871(6) 0.3851(3) 0.078(3) Uani 0.5 1 d D U P I 2
Si30_4^b Si 0.2683(2) 0.3276(3) 0.39928(15) 0.1011(15) Uani 0.5 1 d D U P I 2
C31_4^b C 0.2988(7) 0.3306(14) 0.3678(6) 0.112(6) Uani 0.5 1 d D U P I 2
H31D_4^b H 0.326749 0.354177 0.374850 0.169 Uiso 0.5 1 calc R U P I 2
H31E_4^b H 0.306517 0.289768 0.362693 0.169 Uiso 0.5 1 calc R U P I 2
H31F_4^b H 0.279163 0.349431 0.349317 0.169 Uiso 0.5 1 calc R U P I 2
C32_4^b C 0.3000(14) 0.287(2) 0.4357(8) 0.174(15) Uani 0.5 1 d D U P I 2
H32D_4^b H 0.327957 0.308646 0.445311 0.261 Uiso 0.5 1 calc R U P I 2
H32E_4^b H 0.280646 0.284336 0.450346 0.261 Uiso 0.5 1 calc R U P I 2
H32F_4^b H 0.307669 0.246140 0.430204 0.261 Uiso 0.5 1 calc R U P I 2
C33_4^b C 0.2487(8) 0.4042(9) 0.4095(5) 0.128(5) Uani 0.5 1 d D U P I 2
C34_4^b C 0.2135(13) 0.4308(15) 0.3809(6) 0.138(11) Uani 0.5 1 d D U P I 2
H34D_4^b H 0.187835 0.402925 0.374392 0.206 Uiso 0.5 1 calc R U P I 2
H34E_4^b H 0.202329 0.469363 0.386668 0.206 Uiso 0.5 1 calc R U P I 2
H34F_4^b H 0.228007 0.436779 0.363778 0.206 Uiso 0.5 1 calc R U P I 2
C35_4^b C 0.2260(13) 0.3950(19) 0.4364(6) 0.132(10) Uani 0.5 1 d D U P I 2
H35D_4^b H 0.200944 0.366286 0.430174 0.197 Uiso 0.5 1 calc R U P I 2
H35E_4^b H 0.248518 0.379476 0.454589 0.197 Uiso 0.5 1 calc R U P I 2
H35F_4^b H 0.214163 0.433473 0.441722 0.197 Uiso 0.5 1 calc R U P I 2
C36_4^b C 0.2880(14) 0.4490(17) 0.4189(10) 0.207(15) Uani 0.5 1 d D U P I 2
H36D_4^b H 0.302230 0.454537 0.401510 0.311 Uiso 0.5 1 calc R U P I 2
H36E_4^b H 0.276289 0.487584 0.424104 0.311 Uiso 0.5 1 calc R U P I 2
H36F_4^b H 0.310643 0.433587 0.436970 0.311 Uiso 0.5 1 calc R U P I 2
O1_5 O 0.0450(2) 1.16340(19) 0.05574(11) 0.0754(13) Uani 1 1 d . . . . .
O19_5 O 0.1216(2) 0.9453(3) 0.14708(17) 0.1011(19) Uani 1 1 d D U . . .
O23_5 O 0.0449(2) 0.8584(2) 0.15009(10) 0.0741(12) Uani 1 1 d D U . . .
O25_5 O 0.0804(3) 0.8035(2) 0.11979(13) 0.0938(17) Uani 1 1 d D U . . .
N3_5 N 0.0535(2) 1.0662(2) 0.04175(12) 0.0645(12) Uani 1 1 d . . . . .
H3_5 H 0.052026 1.078224 0.022637 0.077 Uiso 1 1 calc R U . . .
N5_5 N 0.0632(2) 0.9823(2) 0.07579(12) 0.0632(12) Uani 1 1 d . . . . .
N8_5 N 0.0503(2) 1.1106(2) 0.12091(12) 0.0650(13) Uani 1 1 d D . . . .
N10_5 N 0.06194(19) 1.0114(2) 0.12765(12) 0.0609(11) Uani 1 1 d D U . . .
N11_5 N 0.0621(3) 0.9703(2) 0.02405(13) 0.0774(17) Uani 1 1 d . . . . .
H11A_5 H 0.066509 0.931461 0.027145 0.093 Uiso 1 1 calc R U . . .
H11B_5 H 0.059572 0.985495 0.005408 0.093 Uiso 1 1 calc R U . . .
C2_5 C 0.0497(3) 1.1101(3) 0.06349(15) 0.0655(15) Uani 1 1 d . . . . .
C4_5 C 0.0593(2) 1.0063(3) 0.04784(14) 0.0631(14) Uani 1 1 d . . . . .
C6_5 C 0.0595(2) 1.0241(3) 0.09687(13) 0.0592(13) Uani 1 1 d D . . . .
C7_5 C 0.0520(2) 1.0839(3) 0.09297(14) 0.0614(14) Uani 1 1 d . . . . .
C9_5 C 0.0563(2) 1.0671(3) 0.14074(13) 0.0636(14) Uani 1 1 d D U . . .
C12_5 C 0.0568(3) 1.0736(3) 0.17406(14) 0.0705(15) Uani 1 1 d D U . . .
C13_5 C 0.0229(3) 1.1087(4) 0.18157(19) 0.087(2) Uani 1 1 d D U . . .
H13_5 H 0.000969 1.128521 0.165635 0.104 Uiso 1 1 calc R U . . .
C14_5 C 0.0213(4) 1.1145(5) 0.2123(2) 0.112(3) Uani 1 1 d D U . . .
H14_5 H -0.000996 1.139455 0.217613 0.135 Uiso 1 1 calc R U . . .
C15_5 C 0.0521(5) 1.0843(5) 0.2351(2) 0.122(4) Uani 1 1 d D U . . .
H15_5 H 0.048800 1.085069 0.255838 0.146 Uiso 1 1 calc R U . . .
C16_5 C 0.0878(4) 1.0525(5) 0.22852(18) 0.105(3) Uani 1 1 d D U . . .
H16_5 H 0.110685 1.035204 0.244787 0.126 Uiso 1 1 calc R U . . .
C17_5 C 0.0895(3) 1.0464(4) 0.19788(16) 0.0807(19) Uani 1 1 d D U . . .
H17_5 H 0.113182 1.023493 0.192981 0.097 Uiso 1 1 calc R U . . .
C18_5 C 0.0744(3) 0.9541(3) 0.14356(15) 0.0693(15) Uani 1 1 d D U . . .
H18_5 H 0.068098 0.956103 0.164600 0.083 Uiso 1 1 calc R U . . .
C20_5 C 0.1310(3) 0.8908(4) 0.1323(2) 0.092(2) Uani 1 1 d D U . . .
H20_5 H 0.145419 0.861018 0.148679 0.111 Uiso 1 1 calc R U . . .
C21_5 C 0.0858(3) 0.8658(3) 0.11331(16) 0.0751(16) Uani 1 1 d D U . . .
H21_5 H 0.081517 0.873275 0.090547 0.090 Uiso 1 1 calc R U . . .
C22_5 C 0.0505(2) 0.8993(3) 0.12633(13) 0.0647(14) Uani 1 1 d D U . . .
H22_5 H 0.021577 0.908775 0.110451 0.078 Uiso 1 1 calc R U . . .
C24_5 C 0.0487(3) 0.8000(3) 0.13885(13) 0.0758(18) Uani 1 1 d D U . . .
C26_5 C 0.0691(4) 0.7591(4) 0.16643(17) 0.093(3) Uani 1 1 d D U . . .
H26A_5 H 0.071935 0.718286 0.158930 0.139 Uiso 1 1 calc R U . . .
H26B_5 H 0.099191 0.774106 0.177360 0.139 Uiso 1 1 calc R U . . .
H26C_5 H 0.049074 0.758725 0.180702 0.139 Uiso 1 1 calc R U . . .
C27_5 C 0.0033(4) 0.7783(4) 0.1187(2) 0.096(2) Uani 1 1 d D U . . .
H27A_5 H 0.006825 0.737628 0.111163 0.144 Uiso 1 1 calc R U . . .
H27B_5 H -0.019407 0.777811 0.131017 0.144 Uiso 1 1 calc R U . . .
H27C_5 H -0.006875 0.805346 0.100910 0.144 Uiso 1 1 calc R U . . .
C28_5 C 0.1628(3) 0.9039(9) 0.1125(3) 0.140(4) Uani 1 1 d D U . . .
H28A_5^a H 0.158444 0.872090 0.096489 0.168 Uiso 0.5 1 calc R U P J 1
H28B_5^a H 0.152666 0.942024 0.101477 0.168 Uiso 0.5 1 calc R U P J 1
H28A_5^b H 0.172913 0.866369 0.104364 0.168 Uiso 0.5 1 calc R U P K 2
H28B_5^b H 0.148115 0.929977 0.094789 0.168 Uiso 0.5 1 calc R U P K 2
O29_5^a O 0.2084(5) 0.9088(7) 0.1251(4) 0.103(4) Uani 0.5 1 d D U P L 1
Si30_5^a Si 0.2410(3) 0.9580(4) 0.11028(16) 0.100(2) Uani 0.5 1 d D U P L 1
C31_5^a C 0.2158(12) 1.0324(10) 0.1148(10) 0.153(11) Uani 0.5 1 d D U P L 1
H31A_5^a H 0.232497 1.063759 0.106855 0.230 Uiso 0.5 1 calc R U P L 1
H31B_5^a H 0.183766 1.032923 0.103179 0.230 Uiso 0.5 1 calc R U P L 1
H31C_5^a H 0.217842 1.039742 0.136914 0.230 Uiso 0.5 1 calc R U P L 1
C32_5^a C 0.2353(12) 0.9416(19) 0.0679(5) 0.163(12) Uani 0.5 1 d D U P L 1
H32A_5^a H 0.254021 0.969950 0.059632 0.244 Uiso 0.5 1 calc R U P L 1
H32B_5^a H 0.245493 0.900549 0.065583 0.244 Uiso 0.5 1 calc R U P L 1
H32C_5^a H 0.203323 0.945899 0.056433 0.244 Uiso 0.5 1 calc R U P L 1
C33_5^a C 0.3002(6) 0.9438(9) 0.1333(4) 0.102(5) Uani 0.5 1 d D U P L 1
C34_5^a C 0.3006(10) 0.9392(10) 0.1665(4) 0.128(9) Uani 0.5 1 d D U P L 1
H34A_5^a H 0.278583 0.908674 0.169150 0.192 Uiso 0.5 1 calc R U P L 1
H34B_5^a H 0.331134 0.927735 0.178531 0.192 Uiso 0.5 1 calc R U P L 1
H34C_5^a H 0.292327 0.978031 0.173862 0.192 Uiso 0.5 1 calc DR U P L 1
C35_5^a C 0.3154(10) 0.8785(10) 0.1264(9) 0.147(9) Uani 0.5 1 d D U P L 1
H35A_5^a H 0.316545 0.875694 0.104619 0.220 Uiso 0.5 1 calc R U P L 1
H35B_5^a H 0.345687 0.870012 0.139915 0.220 Uiso 0.5 1 calc R U P L 1
H35C_5^a H 0.293520 0.849203 0.130537 0.220 Uiso 0.5 1 calc R U P L 1
C36_5^a C 0.3331(8) 0.9898(12) 0.1259(6) 0.125(8) Uani 0.5 1 d D U P L 1
H36A_5^a H 0.330616 0.989887 0.103443 0.187 Uiso 0.5 1 calc R U P L 1
H36B_5^a H 0.325506 1.029756 0.132364 0.187 Uiso 0.5 1 calc R U P L 1
H36C_5^a H 0.364314 0.979459 0.137033 0.187 Uiso 0.5 1 calc R U P L 1
Si30_5^b Si 0.2484(4) 0.9498(5) 0.1235(3) 0.121(3) Uani 0.5 1 d D U P L 2
O29_5^b O 0.2019(5) 0.9352(12) 0.1336(5) 0.140(6) Uani 0.5 1 d D U P L 2
C31_5^b C 0.2497(7) 0.9028(12) 0.0889(6) 0.120(7) Uani 0.5 1 d D U P L 2
H31D_5^b H 0.277772 0.911066 0.082458 0.181 Uiso 0.5 1 calc R U P L 2
H31E_5^b H 0.248829 0.860216 0.094314 0.181 Uiso 0.5 1 calc R U P L 2
H31F_5^b H 0.223312 0.912361 0.071798 0.181 Uiso 0.5 1 calc R U P L 2
C32_5^b C 0.3010(8) 0.9420(15) 0.1536(7) 0.127(8) Uani 0.5 1 d D U P L 2
H32D_5^b H 0.326884 0.951952 0.144959 0.191 Uiso 0.5 1 calc R U P L 2
H32E_5^b H 0.300581 0.969301 0.170820 0.191 Uiso 0.5 1 calc R U P L 2
H32F_5^b H 0.304039 0.900550 0.161209 0.191 Uiso 0.5 1 calc R U P L 2
C33_5^b C 0.2377(11) 1.0306(10) 0.1100(6) 0.156(7) Uani 0.5 1 d D U P L 2
C34_5^b C 0.1903(9) 1.0372(16) 0.0866(8) 0.164(10) Uani 0.5 1 d D U P L 2
H34D_5^b H 0.166404 1.025455 0.096727 0.246 Uiso 0.5 1 calc R U P L 2
H34E_5^b H 0.185715 1.078989 0.079657 0.246 Uiso 0.5 1 calc R U P L 2
H34F_5^b H 0.188943 1.011146 0.068547 0.246 Uiso 0.5 1 calc R U P L 2
C35_5^b C 0.2404(13) 1.0749(18) 0.1371(9) 0.27(2) Uani 0.5 1 d D U P L 2
H35D_5^b H 0.216137 1.065770 0.147430 0.405 Uiso 0.5 1 calc R U P L 2
H35E_5^b H 0.270060 1.071015 0.152058 0.405 Uiso 0.5 1 calc R U P L 2
H35F_5^b H 0.236630 1.116025 0.129022 0.405 Uiso 0.5 1 calc R U P L 2
C36_5^b C 0.2764(11) 1.0482(15) 0.0954(9) 0.169(10) Uani 0.5 1 d D U P L 2
H36D_5^b H 0.276432 1.021487 0.077925 0.254 Uiso 0.5 1 calc R U P L 2
H36E_5^b H 0.272063 1.089759 0.088017 0.254 Uiso 0.5 1 calc R U P L 2
H36F_5^b H 0.305493 1.044749 0.111054 0.254 Uiso 0.5 1 calc R U P L 2
Si30_6 Si 0.15681(9) 1.33912(10) 0.23615(5) 0.0781(5) Uani 1 1 d D U . . .
O1_6 O 0.0470(2) 1.3034(2) 0.03796(11) 0.0822(16) Uani 1 1 d . . . . .
O19_6 O 0.0683(2) 1.4917(2) 0.15837(11) 0.0765(12) Uani 1 1 d D U . . .
O23_6 O -0.0378(2) 1.4716(2) 0.16112(12) 0.0801(13) Uani 1 1 d D U . . .
O25_6 O 0.0085(2) 1.4604(3) 0.20928(12) 0.0941(16) Uani 1 1 d D U . . .
O29_6 O 0.1291(3) 1.3993(3) 0.22131(14) 0.0990(18) Uani 1 1 d D U . . .
N3_6 N 0.0460(3) 1.2730(2) 0.08705(13) 0.0789(18) Uani 1 1 d . . . . .
H3_6 H 0.047062 1.235351 0.081330 0.095 Uiso 1 1 calc R U . . .
N5_6 N 0.0415(3) 1.3386(2) 0.12848(13) 0.0749(16) Uani 1 1 d . . . . .
N8_6 N 0.0385(3) 1.4312(2) 0.06132(14) 0.0728(15) Uani 1 1 d D . . . .
N10_6 N 0.0350(2) 1.4430(2) 0.11125(13) 0.0698(14) Uani 1 1 d D U . . .
N11_6 N 0.0468(3) 1.2371(3) 0.13608(15) 0.095(2) Uani 1 1 d . . . . .
H11A_6 H 0.045565 1.242618 0.155487 0.114 Uiso 1 1 calc R U . . .
H11B_6 H 0.049133 1.200591 0.129108 0.114 Uiso 1 1 calc R U . . .
C2_6 C 0.0452(3) 1.3177(3) 0.06471(17) 0.080(2) Uani 1 1 d . . . . .
C4_6 C 0.0450(3) 1.2843(3) 0.11720(17) 0.079(2) Uani 1 1 d . . . . .
C6_6 C 0.0392(3) 1.3819(3) 0.10706(16) 0.0736(18) Uani 1 1 d D . . . .
C7_6 C 0.0410(3) 1.3754(3) 0.07652(17) 0.0753(19) Uani 1 1 d . . . . .
C9_6 C 0.0353(3) 1.4706(3) 0.08267(15) 0.0682(16) Uani 1 1 d D U . . .
C12_6 C 0.0343(3) 1.5359(3) 0.07790(16) 0.0709(16) Uani 1 1 d D U . . .
C13_6 C 0.0075(3) 1.5587(3) 0.05047(16) 0.0769(18) Uani 1 1 d D U . . .
H13_6 H -0.009904 1.531906 0.035519 0.092 Uiso 1 1 calc R U . . .
C14_6 C 0.0055(3) 1.6189(3) 0.04424(17) 0.086(2) Uani 1 1 d D U . . .
H14_6 H -0.013753 1.633742 0.025457 0.103 Uiso 1 1 calc R U . . .
C15_6 C 0.0321(3) 1.6584(3) 0.06593(18) 0.082(2) Uani 1 1 d D U . . .
H15_6 H 0.031777 1.700210 0.061603 0.099 Uiso 1 1 calc R U . . .
C16_6 C 0.0587(3) 1.6367(3) 0.09337(19) 0.0760(17) Uani 1 1 d D U . . .
H16_6 H 0.075982 1.663469 0.108412 0.091 Uiso 1 1 calc R U . . .
C17_6 C 0.0603(3) 1.5749(3) 0.09920(18) 0.0718(16) Uani 1 1 d D U . . .
H17_6 H 0.079474 1.559761 0.117946 0.086 Uiso 1 1 calc R U . . .
C18_6 C 0.0270(3) 1.4749(3) 0.13815(15) 0.0696(15) Uani 1 1 d D U . . .
H18_6 H 0.009608 1.512357 0.130473 0.084 Uiso 1 1 calc R U . . .
C20_6 C 0.0772(3) 1.4608(3) 0.18737(16) 0.0748(16) Uani 1 1 d D U . . .
H20_6 H 0.085908 1.490691 0.204649 0.090 Uiso 1 1 calc R U . . .
C21_6 C 0.0322(3) 1.4308(3) 0.18880(17) 0.0781(17) Uani 1 1 d D U . . .
H21_6 H 0.036992 1.387293 0.194157 0.094 Uiso 1 1 calc R U . . .
C22_6 C -0.0004(3) 1.4388(3) 0.15656(16) 0.0719(15) Uani 1 1 d D U . . .
H22_6 H -0.010170 1.399229 0.146491 0.086 Uiso 1 1 calc R U . . .
C24_6 C -0.0260(3) 1.5005(4) 0.19111(19) 0.090(2) Uani 1 1 d D U . . .
C26_6 C -0.0091(4) 1.5624(4) 0.1891(2) 0.103(3) Uani 1 1 d D U . . .
H26A_6 H -0.001455 1.580643 0.209844 0.155 Uiso 1 1 calc R U . . .
H26B_6 H 0.018069 1.561301 0.180950 0.155 Uiso 1 1 calc R U . . .
H26C_6 H -0.032845 1.586299 0.175161 0.155 Uiso 1 1 calc R U . . .
C27_6 C -0.0665(4) 1.4959(6) 0.2043(3) 0.113(3) Uani 1 1 d D U . . .
H27A_6 H -0.059770 1.515225 0.224807 0.170 Uiso 1 1 calc R U . . .
H27B_6 H -0.092539 1.516016 0.190418 0.170 Uiso 1 1 calc R U . . .
H27C_6 H -0.073878 1.453557 0.206439 0.170 Uiso 1 1 calc R U . . .
C28_6 C 0.1159(3) 1.4166(4) 0.18980(17) 0.0811(18) Uani 1 1 d D U . . .
H28A_6 H 0.105599 1.381350 0.176316 0.097 Uiso 1 1 calc R U . . .
H28B_6 H 0.141618 1.435765 0.183451 0.097 Uiso 1 1 calc R U . . .
C31_6 C 0.2054(4) 1.3240(6) 0.2181(3) 0.115(3) Uani 1 1 d D U . . .
H31A_6 H 0.221532 1.287679 0.227349 0.172 Uiso 1 1 calc R U . . .
H31B_6 H 0.193636 1.318130 0.195657 0.172 Uiso 1 1 calc R U . . .
H31C_6 H 0.226416 1.358125 0.221903 0.172 Uiso 1 1 calc R U . . .
C32_6 C 0.1172(5) 1.2740(5) 0.2280(3) 0.124(4) Uani 1 1 d D U . . .
H32A_6 H 0.133452 1.237527 0.236828 0.186 Uiso 1 1 calc R U . . .
H32B_6 H 0.091686 1.281016 0.237470 0.186 Uiso 1 1 calc R U . . .
H32C_6 H 0.105575 1.269210 0.205491 0.186 Uiso 1 1 calc R U . . .
C33_6 C 0.1768(3) 1.3573(3) 0.27837(17) 0.0755(16) Uani 1 1 d D U . . .
C34_6 C 0.2094(3) 1.4106(4) 0.2830(2) 0.088(2) Uani 1 1 d D U . . .
H34A_6 H 0.235978 1.400396 0.275225 0.133 Uiso 1 1 calc R U . . .
H34B_6 H 0.193811 1.445374 0.271560 0.133 Uiso 1 1 calc R U . . .
H34C_6 H 0.219285 1.420365 0.305196 0.133 Uiso 1 1 calc R U . . .
C35_6 C 0.1354(3) 1.3741(4) 0.2907(2) 0.085(2) Uani 1 1 d D U . . .
H35A_6 H 0.114194 1.340158 0.287820 0.128 Uiso 1 1 calc R U . . .
H35B_6 H 0.145515 1.383956 0.312842 0.128 Uiso 1 1 calc R U . . .
H35C_6 H 0.120042 1.408965 0.279206 0.128 Uiso 1 1 calc R U . . .
C36_6 C 0.2005(4) 1.3029(4) 0.2975(2) 0.090(2) Uani 1 1 d D U . . .
H36A_6 H 0.179451 1.268736 0.294422 0.135 Uiso 1 1 calc R U . . .
H36B_6 H 0.227669 1.291916 0.290507 0.135 Uiso 1 1 calc R U . . .
H36C_6 H 0.209418 1.313495 0.319586 0.135 Uiso 1 1 calc R U . . .
O1_7 O 0.0506(2) 1.2683(2) -0.03410(12) 0.0816(15) Uani 1 1 d . . . . .
O19_7 O 0.1671(2) 1.4740(3) -0.08638(13) 0.0924(16) Uani 1 1 d D U . . .
O23_7 O 0.0969(5) 1.5686(3) -0.11524(18) 0.156(4) Uani 1 1 d D U . . .
O25_7 O 0.1419(3) 1.6146(3) -0.07277(15) 0.106(2) Uani 1 1 d D U . . .
N3_7 N 0.0609(3) 1.3635(3) -0.01504(15) 0.0829(19) Uani 1 1 d . . . . .
H3_7 H 0.052662 1.351514 0.001654 0.099 Uiso 1 1 calc R U . . .
N5_7 N 0.0864(3) 1.4460(3) -0.04056(14) 0.0834(19) Uani 1 1 d . . . . .
N8_7 N 0.0787(2) 1.3195(3) -0.09096(13) 0.0713(14) Uani 1 1 d D . . . .
N10_7 N 0.1003(2) 1.4155(3) -0.08958(13) 0.0725(14) Uani 1 1 d D U . . .
N11_7 N 0.0699(4) 1.4577(3) 0.00720(16) 0.100(3) Uani 1 1 d . . . . .
H11A_7 H 0.077274 1.495936 0.007055 0.120 Uiso 1 1 calc R U . . .
H11B_7 H 0.060864 1.442870 0.023014 0.120 Uiso 1 1 calc R U . . .
C2_7 C 0.0610(3) 1.3208(3) -0.03801(17) 0.0757(19) Uani 1 1 d . . . . .
C4_7 C 0.0725(3) 1.4224(3) -0.01652(17) 0.081(2) Uani 1 1 d . . . . .
C6_7 C 0.0873(3) 1.4054(3) -0.06267(16) 0.0758(19) Uani 1 1 d D . . . .
C7_7 C 0.0737(3) 1.3455(3) -0.06369(17) 0.0726(18) Uani 1 1 d . . . . .
C9_7 C 0.0949(3) 1.3606(3) -0.10581(15) 0.0713(16) Uani 1 1 d D U . . .
C12_7 C 0.1057(3) 1.3511(3) -0.13624(14) 0.0714(16) Uani 1 1 d D U . . .
C13_7 C 0.0732(3) 1.3187(3) -0.15882(16) 0.0770(17) Uani 1 1 d D U . . .
H13_7 H 0.045941 1.304455 -0.154379 0.092 Uiso 1 1 calc R U . . .
C14_7 C 0.0819(3) 1.3082(4) -0.18758(16) 0.085(2) Uani 1 1 d D U . . .
H14_7 H 0.060649 1.286609 -0.203128 0.102 Uiso 1 1 calc R U . . .
C15_7 C 0.1219(4) 1.3294(6) -0.19354(19) 0.106(3) Uani 1 1 d D U . . .
H15_7 H 0.128174 1.321275 -0.213044 0.128 Uiso 1 1 calc R U . . .
C16_7 C 0.1523(4) 1.3618(6) -0.17172(19) 0.107(3) Uani 1 1 d D U . . .
H16_7 H 0.178751 1.377663 -0.176572 0.129 Uiso 1 1 calc R U . . .
C17_7 C 0.1448(3) 1.3719(5) -0.14248(17) 0.088(2) Uani 1 1 d D U . . .
H17_7 H 0.166671 1.393055 -0.127061 0.106 Uiso 1 1 calc R U . . .
C18_7 C 0.1197(3) 1.4707(4) -0.09934(17) 0.0829(19) Uani 1 1 d D U . . .
H18_7 H 0.114223 1.469779 -0.122499 0.099 Uiso 1 1 calc R U . . .
C20_7 C 0.1792(4) 1.5168(4) -0.06180(18) 0.095(2) Uani 1 1 d D U . . .
H20_7 H 0.203427 1.543546 -0.066093 0.114 Uiso 1 1 calc R U . . .
C21_7 C 0.1372(4) 1.5539(4) -0.06365(19) 0.095(2) Uani 1 1 d D U . . .
H21_7 H 0.127664 1.552183 -0.043672 0.114 Uiso 1 1 calc R U . . .
C22_7 C 0.1001(4) 1.5278(4) -0.0906(2) 0.096(2) Uani 1 1 d D U . . .
H22_7 H 0.070413 1.521654 -0.085062 0.115 Uiso 1 1 calc R U . . .
C24_7 C 0.1145(4) 1.6237(4) -0.1032(2) 0.093(2) Uani 1 1 d D U . . .
C26_7 C 0.1435(7) 1.6502(12) -0.1223(4) 0.207(10) Uani 1 1 d D U . . .
H26A_7 H 0.155544 1.688945 -0.113459 0.310 Uiso 1 1 calc R U . . .
H26B_7 H 0.168819 1.623029 -0.122523 0.310 Uiso 1 1 calc R U . . .
H26C_7 H 0.125163 1.656259 -0.143673 0.310 Uiso 1 1 calc R U . . .
C27_7 C 0.0740(6) 1.6592(8) -0.1022(5) 0.163(6) Uani 1 1 d D U . . .
H27A_7 H 0.083473 1.699235 -0.093879 0.245 Uiso 1 1 calc R U . . .
H27B_7 H 0.054303 1.663010 -0.123282 0.245 Uiso 1 1 calc R U . . .
H27C_7 H 0.057311 1.639128 -0.088833 0.245 Uiso 1 1 calc R U . . .
C28_7 C 0.1981(4) 1.4862(5) -0.0304(2) 0.108(3) Uani 1 1 d D U . . .
H28A_7 H 0.204178 1.517194 -0.013897 0.130 Uiso 1 1 calc R U . . .
H28B_7 H 0.174692 1.458674 -0.026264 0.130 Uiso 1 1 calc R U . . .
O29_7 O 0.2374(3) 1.4543(4) -0.0287(2) 0.131(3) Uani 1 1 d D U . . .
Si30_7 Si 0.24690(17) 1.3846(2) -0.02012(11) 0.1491(17) Uani 1 1 d D U . . .
C31_7 C 0.2095(8) 1.3356(9) -0.0495(5) 0.224(11) Uani 1 1 d D U . . .
H31A_7 H 0.215972 1.293453 -0.043809 0.336 Uiso 1 1 calc R U . . .
H31B_7 H 0.177546 1.344404 -0.050360 0.336 Uiso 1 1 calc R U . . .
H31C_7 H 0.215211 1.343105 -0.069984 0.336 Uiso 1 1 calc R U . . .
C32_7 C 0.3069(6) 1.3752(12) -0.0182(6) 0.212(9) Uani 1 1 d D U . . .
H32A_7 H 0.315739 1.333349 -0.012996 0.317 Uiso 1 1 calc R U . . .
H32B_7 H 0.312639 1.385320 -0.038324 0.317 Uiso 1 1 calc R U . . .
H32C_7 H 0.324884 1.401673 -0.002085 0.317 Uiso 1 1 calc R U . . .
C33_7 C 0.2332(7) 1.3647(10) 0.0184(4) 0.228(9) Uani 1 1 d D U . . .
C34_7 C 0.1815(8) 1.3731(15) 0.0170(5) 0.281(15) Uani 1 1 d D U . . .
H34A_7 H 0.163235 1.349267 -0.000224 0.421 Uiso 1 1 calc R U . . .
H34B_7 H 0.175594 1.359643 0.036601 0.421 Uiso 1 1 calc R U . . .
H34C_7 H 0.173397 1.415568 0.013649 0.421 Uiso 1 1 calc R U . . .
C35_7 C 0.2586(10) 1.4002(16) 0.0437(4) 0.35(2) Uani 1 1 d D U . . .
H35A_7 H 0.249795 1.442460 0.040209 0.527 Uiso 1 1 calc R U . . .
H35B_7 H 0.252023 1.386521 0.063155 0.527 Uiso 1 1 calc R U . . .
H35C_7 H 0.291202 1.395920 0.045225 0.527 Uiso 1 1 calc R U . . .
C36_7 C 0.2509(10) 1.3003(13) 0.0275(7) 0.349(18) Uani 1 1 d D U . . .
H36A_7 H 0.235500 1.271953 0.011427 0.523 Uiso 1 1 calc R U . . .
H36B_7 H 0.283839 1.298754 0.029502 0.523 Uiso 1 1 calc R U . . .
H36C_7 H 0.244659 1.289355 0.047432 0.523 Uiso 1 1 calc R U . . .
O1_8 O 0.0491(2) 1.1265(2) -0.01499(11) 0.0749(13) Uani 1 1 d . . . . .
O19_8 O 0.1229(2) 0.9472(3) -0.11237(16) 0.1028(18) Uani 1 1 d D U . . .
O23_8 O 0.02034(17) 0.9527(3) -0.16384(12) 0.0795(14) Uani 1 1 d D U . . .
O25_8 O 0.0825(2) 0.9429(5) -0.18263(17) 0.136(3) Uani 1 1 d D U . . .
N3_8 N 0.0600(2) 1.1581(3) -0.06206(14) 0.0743(16) Uani 1 1 d . . . . .
H3_8 H 0.058015 1.195563 -0.056261 0.089 Uiso 1 1 calc R U . . .
N5_8 N 0.0715(2) 1.0933(3) -0.10198(13) 0.0692(14) Uani 1 1 d . . . . .
N8_8 N 0.0574(2) 0.9998(2) -0.03947(13) 0.0704(14) Uani 1 1 d D . . . .
N10_8 N 0.0706(2) 0.9885(3) -0.08647(14) 0.0695(13) Uani 1 1 d D U . . .
N11_8 N 0.0677(3) 1.1953(3) -0.10860(16) 0.0845(19) Uani 1 1 d . . . . .
H11A_8 H 0.070866 1.190482 -0.127627 0.101 Uiso 1 1 calc R U . . .
H11B_8 H 0.064927 1.231643 -0.101499 0.101 Uiso 1 1 calc R U . . .
C2_8 C 0.0555(3) 1.1131(3) -0.04106(16) 0.0678(16) Uani 1 1 d . . . . .
C4_8 C 0.0672(3) 1.1485(3) -0.09087(17) 0.0721(17) Uani 1 1 d . . . . .
C6_8 C 0.0680(3) 1.0494(3) -0.08170(17) 0.0685(16) Uani 1 1 d D . . . .
C7_8 C 0.0593(3) 1.0559(3) -0.05323(16) 0.0673(15) Uani 1 1 d . . . . .
C9_8 C 0.0651(3) 0.9609(3) -0.06009(16) 0.0747(17) Uani 1 1 d D U . . .
C12_8 C 0.0676(3) 0.8956(3) -0.05482(16) 0.0816(18) Uani 1 1 d D U . . .
C13_8 C 0.0360(3) 0.8692(3) -0.04188(15) 0.085(2) Uani 1 1 d D U . . .
H13_8 H 0.011876 0.892026 -0.037489 0.102 Uiso 1 1 calc R U . . .
C14_8 C 0.0401(4) 0.8071(3) -0.03518(16) 0.097(3) Uani 1 1 d D U . . .
H14_8 H 0.018559 0.787049 -0.026454 0.117 Uiso 1 1 calc R U . . .
C15_8 C 0.0767(5) 0.7760(4) -0.0417(2) 0.111(3) Uani 1 1 d D U . . .
H15_8 H 0.079613 0.734367 -0.037032 0.133 Uiso 1 1 calc R U . . .
C16_8 C 0.1079(5) 0.8019(5) -0.0544(3) 0.117(3) Uani 1 1 d D U . . .
H16_8 H 0.132250 0.779133 -0.058417 0.140 Uiso 1 1 calc R U . . .
C17_8 C 0.1036(3) 0.8624(4) -0.0613(2) 0.100(2) Uani 1 1 d D U . . .
H17_8 H 0.124978 0.881661 -0.070490 0.120 Uiso 1 1 calc R U . . .
C18_8 C 0.0760(3) 0.9573(4) -0.11443(16) 0.0764(17) Uani 1 1 d D U . . .
H18_8 H 0.060964 0.917171 -0.115098 0.092 Uiso 1 1 calc R U . . .
C20_8 C 0.1371(3) 0.9788(4) -0.1365(2) 0.096(2) Uani 1 1 d D U . . .
H20_8 H 0.156653 0.951726 -0.145618 0.115 Uiso 1 1 calc R U . . .
C21_8 C 0.0928(3) 0.9926(5) -0.1617(2) 0.100(3) Uani 1 1 d D U . . .
H21_8 H 0.093840 1.031821 -0.172485 0.120 Uiso 1 1 calc R U . . .
C22_8 C 0.0546(2) 0.9893(3) -0.14497(17) 0.0706(15) Uani 1 1 d D U . . .
H22_8 H 0.042847 1.029970 -0.141496 0.085 Uiso 1 1 calc R U . . .
C24_8 C 0.0377(3) 0.9250(4) -0.18778(19) 0.090(2) Uani 1 1 d D U . . .
C26_8 C 0.0291(8) 0.8599(6) -0.1886(5) 0.192(8) Uani 1 1 d D U . . .
H26A_8 H -0.003758 0.852647 -0.192353 0.287 Uiso 1 1 calc R U . . .
H26B_8 H 0.040353 0.841573 -0.205263 0.287 Uiso 1 1 calc R U . . .
H26C_8 H 0.044801 0.842071 -0.168581 0.287 Uiso 1 1 calc R U . . .
C27_8 C 0.0115(6) 0.9484(11) -0.2182(3) 0.183(7) Uani 1 1 d D U . . .
H27A_8 H -0.020320 0.935661 -0.221895 0.275 Uiso 1 1 calc R U . . .
H27B_8 H 0.013069 0.992321 -0.218072 0.275 Uiso 1 1 calc R U . . .
H27C_8 H 0.024487 0.932654 -0.234724 0.275 Uiso 1 1 calc R U . . .
C28_8 C 0.1643(3) 1.0296(4) -0.1216(2) 0.097(2) Uani 1 1 d D U . . .
H28A_8^b H 0.144678 1.060657 -0.115777 0.116 Uiso 0.5 1 calc R U P M 2
H28B_8^b H 0.187041 1.016372 -0.102670 0.116 Uiso 0.5 1 calc R U P M 2
H28A_8^a H 0.144591 1.056335 -0.112910 0.116 Uiso 0.5 1 calc R U P N 1
H28B_8^a H 0.188494 1.014195 -0.104011 0.116 Uiso 0.5 1 calc R U P N 1
O29_8^b O 0.1866(7) 1.0527(8) -0.1441(5) 0.088(4) Uani 0.5 1 d D U P O 2
Si30_8^b Si 0.19273(17) 1.1253(2) -0.15196(12) 0.0852(11) Uani 0.5 1 d D U P O
2
C31_8^b C 0.1337(8) 1.1587(16) -0.1627(6) 0.147(10) Uani 0.5 1 d D U P O 2
H31A_8^b H 0.135683 1.201359 -0.167554 0.221 Uiso 0.5 1 calc R U P O 2
H31B_8^b H 0.115250 1.137771 -0.180974 0.221 Uiso 0.5 1 calc R U P O 2
H31C_8^b H 0.119637 1.154198 -0.145256 0.221 Uiso 0.5 1 calc R U P O 2
C32_8^b C 0.2208(8) 1.1261(10) -0.1854(4) 0.104(6) Uani 0.5 1 d D U P O 2
H32A_8^b H 0.225330 1.167758 -0.191165 0.156 Uiso 0.5 1 calc R U P O 2
H32B_8^b H 0.250349 1.105798 -0.179214 0.156 Uiso 0.5 1 calc R U P O 2
H32C_8^b H 0.201311 1.105299 -0.203313 0.156 Uiso 0.5 1 calc R U P O 2
C33_8^b C 0.2326(7) 1.1619(8) -0.1179(4) 0.115(5) Uani 0.5 1 d D U P O 2
C34_8^b C 0.2149(13) 1.1631(17) -0.0884(6) 0.154(10) Uani 0.5 1 d D U P O 2
H34A_8^b H 0.186328 1.185698 -0.092458 0.231 Uiso 0.5 1 calc R U P O 2
H34B_8^b H 0.209645 1.121926 -0.082345 0.231 Uiso 0.5 1 calc R U P O 2
H34C_8^b H 0.237551 1.182435 -0.071507 0.231 Uiso 0.5 1 calc R U P O 2
C35_8^b C 0.2445(16) 1.2253(12) -0.1287(9) 0.168(13) Uani 0.5 1 d D U P O 2
H35A_8^b H 0.216381 1.248459 -0.136173 0.253 Uiso 0.5 1 calc R U P O 2
H35B_8^b H 0.264613 1.246313 -0.111191 0.253 Uiso 0.5 1 calc R U P O 2
H35C_8^b H 0.259817 1.220830 -0.145559 0.253 Uiso 0.5 1 calc R U P O 2
C36_8^b C 0.2755(9) 1.1259(14) -0.1063(8) 0.146(9) Uani 0.5 1 d D U P O 2
H36A_8^b H 0.290954 1.121254 -0.123145 0.220 Uiso 0.5 1 calc R U P O 2
H36B_8^b H 0.295722 1.146684 -0.088769 0.220 Uiso 0.5 1 calc R U P O 2
H36C_8^b H 0.267816 1.086176 -0.099607 0.220 Uiso 0.5 1 calc R U P O 2
Si30_8^a Si 0.2274(3) 1.1110(5) -0.1263(2) 0.138(3) Uani 0.5 1 d D U P O 1
O29_8^a O 0.1848(10) 1.0636(12) -0.1406(7) 0.121(7) Uani 0.5 1 d D U P O 1
C31_8^a C 0.2508(11) 1.1255(17) -0.1619(7) 0.157(10) Uani 0.5 1 d D U P O 1
H31D_8^a H 0.276545 1.153398 -0.156320 0.236 Uiso 0.5 1 calc R U P O 1
H31E_8^a H 0.260932 1.087590 -0.169100 0.236 Uiso 0.5 1 calc R U P O 1
H31F_8^a H 0.226784 1.143107 -0.178582 0.236 Uiso 0.5 1 calc R U P O 1
C32_8^a C 0.2719(9) 1.0822(15) -0.0930(7) 0.156(9) Uani 0.5 1 d D U P O 1
H32D_8^a H 0.295383 1.112899 -0.086187 0.235 Uiso 0.5 1 calc R U P O 1
H32E_8^a H 0.258127 1.072407 -0.075822 0.235 Uiso 0.5 1 calc R U P O 1
H32F_8^a H 0.285605 1.046015 -0.099309 0.235 Uiso 0.5 1 calc R U P O 1
C33_8^a C 0.2040(10) 1.1831(10) -0.1153(6) 0.156(7) Uani 0.5 1 d D U P O 1
C34_8^a C 0.1624(13) 1.2019(15) -0.1404(9) 0.184(12) Uani 0.5 1 d D U P O 1
H34D_8^a H 0.170504 1.205397 -0.160309 0.276 Uiso 0.5 1 calc R U P O 1
H34E_8^a H 0.138379 1.171655 -0.142096 0.276 Uiso 0.5 1 calc R U P O 1
H34F_8^a H 0.151372 1.240696 -0.134841 0.276 Uiso 0.5 1 calc R U P O 1
C35_8^a C 0.1890(10) 1.1783(16) -0.0847(6) 0.138(8) Uani 0.5 1 d D U P O 1
H35D_8^a H 0.214997 1.166237 -0.067814 0.206 Uiso 0.5 1 calc R U P O 1
H35E_8^a H 0.177688 1.217421 -0.079744 0.206 Uiso 0.5 1 calc R U P O 1
H35F_8^a H 0.164695 1.148381 -0.086999 0.206 Uiso 0.5 1 calc R U P O 1
C36_8^a C 0.2464(15) 1.226(2) -0.1084(13) 0.209(16) Uani 0.5 1 d D U P O 1
H36D_8^a H 0.270653 1.208133 -0.091913 0.314 Uiso 0.5 1 calc R U P O 1
H36E_8^a H 0.257256 1.230219 -0.127333 0.314 Uiso 0.5 1 calc R U P O 1
H36F_8^a H 0.237832 1.264850 -0.101795 0.314 Uiso 0.5 1 calc R U P O 1
Si30_9 Si 0.69038(14) 0.4751(2) 0.16746(11) 0.1305(12) Uani 1 1 d D U . . .
O1_9 O 0.48276(13) 0.6977(2) 0.22860(10) 0.0616(10) Uani 1 1 d . . . . .
O19_9 O 0.5138(3) 0.4661(3) 0.14834(17) 0.1060(19) Uani 1 1 d D U . . .
O23_9 O 0.4914(2) 0.5468(3) 0.07995(13) 0.0982(17) Uani 1 1 d D U . . .
O25_9 O 0.5309(3) 0.4605(4) 0.08267(17) 0.114(2) Uani 1 1 d D U . . .
O29_9 O 0.6374(3) 0.4558(5) 0.1513(2) 0.146(3) Uani 1 1 d D U . . .
N3_9 N 0.54561(16) 0.6796(3) 0.21019(12) 0.0615(12) Uani 1 1 d . . . . .
H3_9 H 0.560736 0.707185 0.222800 0.074 Uiso 1 1 calc R U . . .
N5_9 N 0.55005(18) 0.6057(3) 0.17231(13) 0.0681(14) Uani 1 1 d . . . . .
N8_9 N 0.43561(19) 0.6032(3) 0.18102(13) 0.0672(14) Uani 1 1 d D . . . .
N10_9 N 0.4775(2) 0.5563(3) 0.15317(14) 0.0742(15) Uani 1 1 d D U . . .
N11_9 N 0.61141(19) 0.6661(3) 0.19367(15) 0.0794(18) Uani 1 1 d . . . . .
H11A_9 H 0.627338 0.648361 0.182156 0.095 Uiso 1 1 calc R U . . .
H11B_9 H 0.623753 0.695065 0.206521 0.095 Uiso 1 1 calc R U . . .
C2_9 C 0.5001(2) 0.6695(3) 0.21034(15) 0.0605(13) Uani 1 1 d . . . . .
C4_9 C 0.5683(2) 0.6491(3) 0.19163(15) 0.0638(15) Uani 1 1 d . . . . .
C6_9 C 0.5058(2) 0.5952(3) 0.17188(16) 0.0671(16) Uani 1 1 d D . . . .
C7_9 C 0.4796(2) 0.6249(3) 0.18859(15) 0.0626(14) Uani 1 1 d . . . . .
C9_9 C 0.4350(2) 0.5616(4) 0.16014(17) 0.0741(18) Uani 1 1 d D U . . .
C12_9 C 0.3944(3) 0.5262(4) 0.14515(19) 0.087(2) Uani 1 1 d D U . . .
C13_9 C 0.3541(3) 0.5553(5) 0.13287(19) 0.093(2) Uani 1 1 d D U . . .
H13_9 H 0.353085 0.597825 0.133999 0.111 Uiso 1 1 calc R U . . .
C14_9 C 0.3150(3) 0.5240(5) 0.1188(2) 0.110(3) Uani 1 1 d D U . . .
H14_9 H 0.287415 0.544878 0.110091 0.132 Uiso 1 1 calc R U . . .
C15_9 C 0.3164(4) 0.4635(6) 0.1178(3) 0.137(4) Uani 1 1 d D U . . .
H15_9 H 0.289520 0.442072 0.108053 0.164 Uiso 1 1 calc R U . . .
C16_9 C 0.3565(4) 0.4313(5) 0.1306(3) 0.133(4) Uani 1 1 d D U . . .
H16_9 H 0.356959 0.388719 0.130183 0.159 Uiso 1 1 calc R U . . .
C17_9 C 0.3961(4) 0.4642(5) 0.1441(3) 0.114(3) Uani 1 1 d D U . . .
H17_9 H 0.423974 0.443909 0.152597 0.137 Uiso 1 1 calc R U . . .
C18_9 C 0.4891(3) 0.5135(4) 0.13120(18) 0.0802(18) Uani 1 1 d D U . . .
H18_9 H 0.460184 0.497055 0.117647 0.096 Uiso 1 1 calc R U . . .
C20_9 C 0.5544(4) 0.4533(6) 0.1378(2) 0.115(3) Uani 1 1 d D U . . .
H20_9 H 0.554739 0.409956 0.132002 0.138 Uiso 1 1 calc R U . . .
C21_9 C 0.5520(3) 0.4918(5) 0.1095(2) 0.102(3) Uani 1 1 d D U . . .
H21_9 H 0.582398 0.508143 0.108692 0.122 Uiso 1 1 calc R U . . .
C22_9 C 0.5174(2) 0.5412(4) 0.11028(16) 0.0762(17) Uani 1 1 d D U . . .
H22_9 H 0.532184 0.579821 0.118789 0.091 Uiso 1 1 calc R U . . .
C24_9 C 0.5054(4) 0.5045(5) 0.0610(2) 0.114(3) Uani 1 1 d D U . . .
C26_9 C 0.5367(7) 0.5351(7) 0.0436(3) 0.150(5) Uani 1 1 d D U . . .
H26A_9 H 0.546645 0.505731 0.030289 0.225 Uiso 1 1 calc R U . . .
H26B_9 H 0.520144 0.567694 0.030824 0.225 Uiso 1 1 calc R U . . .
H26C_9 H 0.563286 0.551466 0.058652 0.225 Uiso 1 1 calc R U . . .
C27_9 C 0.4645(5) 0.4763(7) 0.0398(3) 0.140(4) Uani 1 1 d D U . . .
H27A_9 H 0.474346 0.446717 0.026479 0.210 Uiso 1 1 calc R U . . .
H27B_9 H 0.446222 0.456442 0.052171 0.210 Uiso 1 1 calc R U . . .
H27C_9 H 0.446217 0.507410 0.026769 0.210 Uiso 1 1 calc R U . . .
C28_9 C 0.5980(4) 0.4682(6) 0.1631(3) 0.117(3) Uani 1 1 d D U . . .
H28A_9 H 0.597759 0.511110 0.168941 0.141 Uiso 1 1 calc R U . . .
H28B_9 H 0.599165 0.443703 0.181879 0.141 Uiso 1 1 calc R U . . .
C31_9 C 0.7160(6) 0.4148(10) 0.1961(5) 0.184(7) Uani 1 1 d D U . . .
H31A_9 H 0.747674 0.425068 0.206162 0.276 Uiso 1 1 calc R U . . .
H31B_9 H 0.698604 0.411554 0.211948 0.276 Uiso 1 1 calc R U . . .
H31C_9 H 0.714987 0.376401 0.185233 0.276 Uiso 1 1 calc R U . . .
C32_9 C 0.6904(6) 0.5471(9) 0.1873(6) 0.195(9) Uani 1 1 d D U . . .
H32A_9 H 0.721863 0.559099 0.196997 0.292 Uiso 1 1 calc R U . . .
H32B_9 H 0.675905 0.577718 0.172178 0.292 Uiso 1 1 calc R U . . .
H32C_9 H 0.673501 0.543189 0.203336 0.292 Uiso 1 1 calc R U . . .
C33_9 C 0.7208(5) 0.4781(8) 0.1352(4) 0.172(5) Uani 1 1 d D U . . .
C34_9 C 0.7209(7) 0.4154(12) 0.1205(6) 0.228(10) Uani 1 1 d D U . . .
H34A_9 H 0.689443 0.402297 0.111776 0.342 Uiso 1 1 calc R U . . .
H34B_9 H 0.737030 0.417238 0.103992 0.342 Uiso 1 1 calc R U . . .
H34C_9 H 0.736258 0.386827 0.136512 0.342 Uiso 1 1 calc R U . . .
C35_9 C 0.6950(9) 0.5192(18) 0.1090(7) 0.329(18) Uani 1 1 d D U . . .
H35A_9 H 0.663918 0.504168 0.101019 0.494 Uiso 1 1 calc R U . . .
H35B_9 H 0.693971 0.559962 0.117126 0.494 Uiso 1 1 calc R U . . .
H35C_9 H 0.710688 0.519773 0.092220 0.494 Uiso 1 1 calc R U . . .
C36_9 C 0.7697(6) 0.4987(9) 0.1489(5) 0.175(6) Uani 1 1 d D U . . .
H36A_9 H 0.784735 0.471121 0.165487 0.262 Uiso 1 1 calc R U . . .
H36B_9 H 0.786243 0.499062 0.132552 0.262 Uiso 1 1 calc R U . . .
H36C_9 H 0.769526 0.539250 0.157458 0.262 Uiso 1 1 calc R U . . .
O1_10 O 0.53299(13) 0.8411(2) 0.30616(10) 0.0617(10) Uani 1 1 d . . . . .
O19_10 O 0.54322(17) 0.9595(3) 0.44271(11) 0.0852(15) Uani 1 1 d D U . . .
O23_10 O 0.4917(2) 1.0886(3) 0.41225(16) 0.0986(17) Uani 1 1 d D U . . .
O25_10 O 0.4642(6) 1.0559(6) 0.4517(4) 0.209(6) Uani 1 1 d D U . . .
N3_10 N 0.47264(16) 0.8520(3) 0.32801(11) 0.0617(12) Uani 1 1 d . . . . .
H3_10 H 0.456819 0.826786 0.314225 0.074 Uiso 1 1 calc R U . . .
N5_10 N 0.47192(17) 0.9124(3) 0.37197(12) 0.0650(13) Uani 1 1 d . . . . .
N8_10 N 0.58210(17) 0.9298(3) 0.35647(12) 0.0620(12) Uani 1 1 d D . . . .
N10_10 N 0.54474(16) 0.9638(3) 0.39071(11) 0.0652(13) Uani 1 1 d D U . . .
N11_10 N 0.40948(18) 0.8585(3) 0.34763(13) 0.0739(16) Uani 1 1 d . . . . .
H11A_10 H 0.395093 0.872039 0.361180 0.089 Uiso 1 1 calc R U . . .
H11B_10 H 0.395633 0.833808 0.332804 0.089 Uiso 1 1 calc R U . . .
C2_10 C 0.51696(19) 0.8653(3) 0.32626(13) 0.0599(14) Uani 1 1 d . . . . .
C4_10 C 0.4519(2) 0.8753(3) 0.34953(13) 0.0619(14) Uani 1 1 d . . . . .
C6_10 C 0.5152(2) 0.9257(3) 0.37092(14) 0.0635(15) Uani 1 1 d D . . . .
C7_10 C 0.53838(18) 0.9055(3) 0.34981(14) 0.0611(14) Uani 1 1 d . . . . .
C9_10 C 0.58549(19) 0.9633(3) 0.38074(14) 0.0626(14) Uani 1 1 d D U . . .
C12_10 C 0.62717(19) 0.9950(3) 0.39672(15) 0.0630(14) Uani 1 1 d D U . . .
C13_10 C 0.6529(2) 1.0215(4) 0.37864(17) 0.0738(17) Uani 1 1 d D U . . .
H13_10 H 0.642335 1.020998 0.356618 0.089 Uiso 1 1 calc R U . . .
C14_10 C 0.6948(2) 1.0492(4) 0.39279(19) 0.0784(18) Uani 1 1 d D U . . .
H14_10 H 0.712648 1.067034 0.380365 0.094 Uiso 1 1 calc R U . . .
C15_10 C 0.7095(2) 1.0502(4) 0.4243(2) 0.0824(19) Uani 1 1 d D U . . .
H15_10 H 0.737293 1.069780 0.433853 0.099 Uiso 1 1 calc R U . . .
C16_10 C 0.6846(2) 1.0233(4) 0.44259(18) 0.0816(19) Uani 1 1 d D U . . .
H16_10 H 0.695670 1.023700 0.464587 0.098 Uiso 1 1 calc R U . . .
C17_10 C 0.6434(2) 0.9956(4) 0.42903(16) 0.0748(17) Uani 1 1 d D U . . .
H17_10 H 0.626338 0.976965 0.441716 0.090 Uiso 1 1 calc R U . . .
C18_10 C 0.5373(2) 0.9975(4) 0.41671(16) 0.0775(17) Uani 1 1 d D U . . .
H18_10 H 0.560719 1.030013 0.421776 0.093 Uiso 1 1 calc R U . . .
C20_10 C 0.5042(3) 0.9595(5) 0.4568(2) 0.105(2) Uani 1 1 d D U . . .
H20_10 H 0.514311 0.970237 0.479346 0.126 Uiso 1 1 calc R U . . .
C21_10 C 0.4725(4) 1.0067(6) 0.4393(4) 0.135(4) Uani 1 1 d D U . . .
H21_10 H 0.442519 0.986556 0.430777 0.162 Uiso 1 1 calc R U . . .
C22_10 C 0.4897(2) 1.0266(4) 0.4113(2) 0.089(2) Uani 1 1 d D U . . .
H22_10 H 0.469031 1.012284 0.391384 0.107 Uiso 1 1 calc R U . . .
C24_10 C 0.4879(3) 1.1046(6) 0.4446(3) 0.152(5) Uani 1 1 d D U . . .
C26_10 C 0.4512(8) 1.1540(9) 0.4372(5) 0.202(8) Uani 1 1 d D U . . .
H26A_10 H 0.464529 1.191178 0.431748 0.302 Uiso 1 1 calc R U . . .
H26B_10 H 0.426252 1.141196 0.419776 0.302 Uiso 1 1 calc R U . . .
H26C_10 H 0.439326 1.160907 0.455571 0.302 Uiso 1 1 calc R U . . .
C27_10 C 0.5327(5) 1.1163(17) 0.4630(5) 0.298(16) Uani 1 1 d D U . . .
H27A_10 H 0.544878 1.152012 0.454982 0.448 Uiso 1 1 calc R U . . .
H27B_10 H 0.531680 1.123199 0.484576 0.448 Uiso 1 1 calc R U . . .
H27C_10 H 0.552298 1.081769 0.461991 0.448 Uiso 1 1 calc R U . . .
C28_10 C 0.4831(3) 0.8994(6) 0.4529(2) 0.105(3) Uani 1 1 d D U . . .
H28A_10^a H 0.464555 0.894390 0.431329 0.126 Uiso 0.4 1 calc R U P P 1
H28B_10^a H 0.507031 0.868151 0.457121 0.126 Uiso 0.4 1 calc R U P P 1
H28A_10^b H 0.477393 0.887218 0.430872 0.126 Uiso 0.4 1 calc R U P Q 2
H28B_10^b H 0.504540 0.870156 0.465557 0.126 Uiso 0.4 1 calc R U P Q 2
H28A_10^c H 0.472058 0.887755 0.430826 0.126 Uiso 0.2 1 calc R U P R 3
H28B_10^c H 0.503592 0.868042 0.464522 0.126 Uiso 0.2 1 calc R U P R 3
Si30_10^a Si 0.4150(2) 0.8435(4) 0.47659(18) 0.0924(17) Uani 0.4 1 d D U P S 1
O29_10^a O 0.4542(5) 0.8929(10) 0.4747(3) 0.088(4) Uani 0.4 1 d D U P S 1
C31_10^a C 0.3857(8) 0.8795(15) 0.5053(5) 0.124(8) Uani 0.4 1 d D U P S 1
H31A_10^a H 0.361184 0.853144 0.508224 0.186 Uiso 0.4 1 calc R U P S 1
H31B_10^a H 0.407899 0.885413 0.525292 0.186 Uiso 0.4 1 calc R U P S 1
H31C_10^a H 0.372876 0.918320 0.497178 0.186 Uiso 0.4 1 calc R U P S 1
C32_10^a C 0.4451(8) 0.7734(11) 0.4930(7) 0.122(8) Uani 0.4 1 d D U P S 1
H32A_10^a H 0.422694 0.742638 0.494571 0.183 Uiso 0.4 1 calc R U P S 1
H32B_10^a H 0.463820 0.759130 0.479422 0.183 Uiso 0.4 1 calc R U P S 1
H32C_10^a H 0.464658 0.781687 0.513782 0.183 Uiso 0.4 1 calc R U P S 1
C33_10^a C 0.3725(7) 0.8345(10) 0.4390(4) 0.103(5) Uani 0.4 1 d D U P S 1
C34_10^a C 0.3600(8) 0.8971(12) 0.4235(5) 0.115(7) Uani 0.4 1 d D U P S 1
H34A_10^a H 0.387914 0.918971 0.423256 0.173 Uiso 0.4 1 calc R U P S 1
H34B_10^a H 0.341699 0.891598 0.402084 0.173 Uiso 0.4 1 calc R U P S 1
H34C_10^a H 0.342385 0.920005 0.435304 0.173 Uiso 0.4 1 calc R U P S 1
C35_10^a C 0.3999(12) 0.8103(17) 0.4162(6) 0.173(14) Uani 0.4 1 d D U P S 1
H35A_10^a H 0.422961 0.839803 0.414271 0.260 Uiso 0.4 1 calc R U P S 1
H35B_10^a H 0.414784 0.772474 0.424223 0.260 Uiso 0.4 1 calc R U P S 1
H35C_10^a H 0.379061 0.803347 0.395742 0.260 Uiso 0.4 1 calc R U P S 1
C36_10^a C 0.3363(9) 0.7902(14) 0.4427(7) 0.174(16) Uani 0.4 1 d D U P S 1
H36A_10^a H 0.319686 0.806612 0.457192 0.260 Uiso 0.4 1 calc R U P S 1
H36B_10^a H 0.315030 0.783117 0.422475 0.260 Uiso 0.4 1 calc R U P S 1
H36C_10^a H 0.350753 0.752244 0.450955 0.260 Uiso 0.4 1 calc R U P S 1
Si30_10^b Si 0.4013(3) 0.8460(4) 0.45656(18) 0.108(2) Uani 0.4 1 d D U P S 2
O29_10^b O 0.4415(6) 0.8976(12) 0.4620(5) 0.111(6) Uani 0.4 1 d D U P S 2
C31_10^b C 0.4226(8) 0.7874(12) 0.4858(7) 0.120(8) Uani 0.4 1 d D U P S 2
H31D_10^b H 0.399964 0.755352 0.483652 0.180 Uiso 0.4 1 calc R U P S 2
H31E_10^b H 0.451109 0.770911 0.482655 0.180 Uiso 0.4 1 calc R U P S 2
H31F_10^b H 0.428247 0.804895 0.506683 0.180 Uiso 0.4 1 calc R U P S 2
C32_10^b C 0.3863(7) 0.8044(13) 0.4177(5) 0.113(9) Uani 0.4 1 d D U P S 2
H32D_10^b H 0.362009 0.775291 0.417580 0.170 Uiso 0.4 1 calc R U P S 2
H32E_10^b H 0.375793 0.833306 0.400727 0.170 Uiso 0.4 1 calc R U P S 2
H32F_10^b H 0.413258 0.783383 0.414733 0.170 Uiso 0.4 1 calc R U P S 2
C33_10^b C 0.3500(6) 0.8859(9) 0.4637(4) 0.093(4) Uani 0.4 1 d D U P S 2
C34_10^b C 0.3604(7) 0.9151(12) 0.4954(4) 0.098(7) Uani 0.4 1 d D U P S 2
H34D_10^b H 0.385401 0.943856 0.497132 0.147 Uiso 0.4 1 calc R U P S 2
H34E_10^b H 0.333258 0.936206 0.498018 0.147 Uiso 0.4 1 calc R U P S 2
H34F_10^b H 0.369276 0.884302 0.511489 0.147 Uiso 0.4 1 calc R U P S 2
C35_10^b C 0.3363(8) 0.9344(10) 0.4379(5) 0.122(7) Uani 0.4 1 d D U P S 2
H35D_10^b H 0.329623 0.915148 0.417391 0.182 Uiso 0.4 1 calc R U P S 2
H35E_10^b H 0.309173 0.955832 0.440354 0.182 Uiso 0.4 1 calc R U P S 2
H35F_10^b H 0.361404 0.962974 0.439594 0.182 Uiso 0.4 1 calc R U P S 2
C36_10^b C 0.3107(6) 0.8406(10) 0.4609(5) 0.101(7) Uani 0.4 1 d D U P S 2
H36D_10^b H 0.303937 0.821624 0.440371 0.151 Uiso 0.4 1 calc R U P S 2
H36E_10^b H 0.319563 0.809824 0.477057 0.151 Uiso 0.4 1 calc R U P S 2
H36F_10^b H 0.283545 0.861729 0.463586 0.151 Uiso 0.4 1 calc R U P S 2
Si30_10^c Si 0.3908(4) 0.9024(5) 0.4588(3) 0.079(2) Uiso 0.2 1 d D U P S 3
O29_10^c O 0.4458(7) 0.9138(13) 0.4673(9) 0.079(9) Uiso 0.2 1 d D U P S 3
C31_10^c C 0.3620(13) 0.9474(14) 0.4238(8) 0.096(12) Uiso 0.2 1 d D U P S 3
H31G_10^c H 0.329125 0.940272 0.418993 0.144 Uiso 0.2 1 calc R U P S 3
H31H_10^c H 0.368186 0.990143 0.428089 0.144 Uiso 0.2 1 calc R U P S 3
H31I_10^c H 0.373776 0.935248 0.406088 0.144 Uiso 0.2 1 calc R U P S 3
C32_10^c C 0.3743(17) 0.929(2) 0.4953(9) 0.12(2) Uiso 0.2 1 d D U P S 3
H32G_10^c H 0.341432 0.924519 0.492517 0.186 Uiso 0.2 1 calc R U P S 3
H32H_10^c H 0.390690 0.905887 0.513200 0.186 Uiso 0.2 1 calc R U P S 3
H32I_10^c H 0.382340 0.971973 0.498767 0.186 Uiso 0.2 1 calc R U P S 3
C33_10^c C 0.3797(10) 0.8198(11) 0.4530(9) 0.106(11) Uiso 0.2 1 d D U P S 3
C34_10^c C 0.3993(17) 0.7992(16) 0.4264(11) 0.16(3) Uiso 0.2 1 d D U P S 3
H34G_10^c H 0.432094 0.807400 0.431566 0.241 Uiso 0.2 1 calc R U P S 3
H34H_10^c H 0.394116 0.756016 0.423141 0.241 Uiso 0.2 1 calc R U P S 3
H34I_10^c H 0.384346 0.820893 0.407409 0.241 Uiso 0.2 1 calc R U P S 3
C35_10^c C 0.4087(16) 0.7848(14) 0.4810(12) 0.14(2) Uiso 0.2 1 d D U P S 3
H35G_10^c H 0.398791 0.794948 0.499736 0.214 Uiso 0.2 1 calc R U P S 3
H35H_10^c H 0.404965 0.741621 0.476985 0.214 Uiso 0.2 1 calc R U P S 3
H35I_10^c H 0.440876 0.795636 0.484009 0.214 Uiso 0.2 1 calc R U P S 3
C36_10^c C 0.3282(8) 0.8097(11) 0.4481(6) 0.045(5) Uiso 0.2 1 d D U P S 3
H36G_10^c H 0.318651 0.824301 0.466299 0.067 Uiso 0.2 1 calc R U P S 3
H36H_10^c H 0.311695 0.831630 0.429553 0.067 Uiso 0.2 1 calc R U P S 3
H36I_10^c H 0.321464 0.766753 0.445284 0.067 Uiso 0.2 1 calc R U P S 3
Si30_11 Si 0.75931(6) 0.64913(9) 0.38444(4) 0.0637(4) Uani 1 1 d D U . . .
O1_11 O 0.57654(13) 0.7712(2) 0.25385(10) 0.0648(11) Uani 1 1 d . . . . .
O19_11 O 0.79816(13) 0.7477(2) 0.30222(11) 0.0634(10) Uani 1 1 d D U . . .
O25_11 O 0.84683(13) 0.8602(2) 0.34487(11) 0.0636(10) Uani 1 1 d D U . . .
O29_11 O 0.77257(15) 0.6811(2) 0.35398(12) 0.0665(10) Uani 1 1 d D U . . .
O23_11 O 0.83464(13) 0.8709(2) 0.29262(11) 0.0624(10) Uani 1 1 d D U . . .
N3_11 N 0.61881(14) 0.8292(2) 0.29276(11) 0.0544(10) Uani 1 1 d . . . . .
H3_11 H 0.593930 0.838374 0.298565 0.065 Uiso 1 1 calc R U . . .
N5_11 N 0.69902(16) 0.8410(2) 0.30363(12) 0.0579(11) Uani 1 1 d . . . . .
N8_11 N 0.66651(17) 0.7484(3) 0.23610(14) 0.0660(13) Uani 1 1 d D . . . .
N10_11 N 0.73072(15) 0.7844(3) 0.26714(13) 0.0606(11) Uani 1 1 d D U . . .
N11_11 N 0.65831(16) 0.8881(3) 0.33361(12) 0.0615(12) Uani 1 1 d . . . . .
H11A_11 H 0.683697 0.903358 0.345163 0.074 Uiso 1 1 calc R U . . .
H11B_11 H 0.632121 0.896152 0.337881 0.074 Uiso 1 1 calc R U . . .
C2_11 C 0.61380(19) 0.7916(3) 0.26685(15) 0.0591(13) Uani 1 1 d . . . . .
C4_11 C 0.65952(17) 0.8534(3) 0.31015(14) 0.0558(12) Uani 1 1 d . . . . .
C6_11 C 0.69542(17) 0.8053(3) 0.27874(15) 0.0573(13) Uani 1 1 d D . . . .
C7_11 C 0.65656(19) 0.7816(3) 0.25970(15) 0.0593(13) Uani 1 1 d . . . . .
C9_11 C 0.7112(2) 0.7505(3) 0.24119(17) 0.0653(14) Uani 1 1 d D U . . .
C12_11 C 0.7360(2) 0.7227(3) 0.22036(19) 0.0739(16) Uani 1 1 d D U . . .
C13_11 C 0.7188(3) 0.7282(4) 0.1890(2) 0.093(2) Uani 1 1 d D U . . .
H13_11 H 0.691025 0.749274 0.181218 0.112 Uiso 1 1 calc R U . . .
C14_11 C 0.7413(4) 0.7034(6) 0.1684(3) 0.124(4) Uani 1 1 d D U . . .
H14_11 H 0.729306 0.707295 0.146548 0.149 Uiso 1 1 calc R U . . .
C15_11 C 0.7819(4) 0.6727(7) 0.1803(3) 0.138(4) Uani 1 1 d D U . . .
H15_11 H 0.798235 0.656654 0.166403 0.166 Uiso 1 1 calc R U . . .
C16_11 C 0.7993(4) 0.6651(5) 0.2128(3) 0.117(3) Uani 1 1 d D U . . .
H16_11 H 0.826413 0.642828 0.220604 0.141 Uiso 1 1 calc R U . . .
C17_11 C 0.7769(3) 0.6898(4) 0.2327(3) 0.092(2) Uani 1 1 d D U . . .
H17_11 H 0.788353 0.685223 0.254535 0.111 Uiso 1 1 calc R U . . .
C18_11 C 0.78015(17) 0.7930(3) 0.28038(16) 0.0608(13) Uani 1 1 d D U . . .
H18_11 H 0.795823 0.790950 0.263088 0.073 Uiso 1 1 calc R U . . .
C20_11 C 0.80123(19) 0.7687(3) 0.33409(17) 0.0621(13) Uani 1 1 d D U . . .
H20_11 H 0.831050 0.755163 0.347676 0.075 Uiso 1 1 calc R U . . .
C21_11 C 0.80189(18) 0.8382(3) 0.33191(15) 0.0598(13) Uani 1 1 d D U . . .
H21_11 H 0.779141 0.857144 0.341850 0.072 Uiso 1 1 calc R U . . .
C22_11 C 0.79180(17) 0.8525(3) 0.29701(15) 0.0582(12) Uani 1 1 d D U . . .
H22_11 H 0.767454 0.883465 0.290252 0.070 Uiso 1 1 calc R U . . .
C24_11 C 0.86001(19) 0.8953(3) 0.32132(17) 0.0655(14) Uani 1 1 d D U . . .
C26_11 C 0.9102(2) 0.8849(3) 0.3235(2) 0.0753(18) Uani 1 1 d D U . . .
H26A_11 H 0.928479 0.901371 0.343144 0.113 Uiso 1 1 calc R U . . .
H26B_11 H 0.916022 0.841694 0.322722 0.113 Uiso 1 1 calc R U . . .
H26C_11 H 0.918607 0.904833 0.306054 0.113 Uiso 1 1 calc R U . . .
C27_11 C 0.8476(2) 0.9609(3) 0.3246(2) 0.0765(19) Uani 1 1 d D U . . .
H27A_11 H 0.865561 0.976605 0.344547 0.115 Uiso 1 1 calc R U . . .
H27B_11 H 0.854231 0.984359 0.307573 0.115 Uiso 1 1 calc R U . . .
H27C_11 H 0.815114 0.964022 0.323838 0.115 Uiso 1 1 calc R U . . .
C28_11 C 0.7637(2) 0.7431(3) 0.34677(19) 0.0681(15) Uani 1 1 d D U . . .
H28A_11 H 0.761857 0.765234 0.365759 0.082 Uiso 1 1 calc R U . . .
H28B_11 H 0.734149 0.747462 0.331194 0.082 Uiso 1 1 calc R U . . .
C31_11 C 0.7474(3) 0.5685(4) 0.3741(2) 0.083(2) Uani 1 1 d D U . . .
H31A_11 H 0.739339 0.547700 0.391460 0.125 Uiso 1 1 calc R U . . .
H31B_11 H 0.721961 0.565631 0.355539 0.125 Uiso 1 1 calc R U . . .
H31C_11 H 0.774504 0.549879 0.369938 0.125 Uiso 1 1 calc R U . . .
C32_11 C 0.7075(3) 0.6852(5) 0.3917(2) 0.089(2) Uani 1 1 d D U . . .
H32A_11 H 0.699996 0.666087 0.409712 0.134 Uiso 1 1 calc R U . . .
H32B_11 H 0.713389 0.727982 0.395987 0.134 Uiso 1 1 calc R U . . .
H32C_11 H 0.682011 0.680359 0.373381 0.134 Uiso 1 1 calc R U . . .
C33_11 C 0.8098(2) 0.6575(3) 0.41927(16) 0.0705(15) Uani 1 1 d D U . . .
C34_11 C 0.8511(2) 0.6249(4) 0.4136(2) 0.0785(18) Uani 1 1 d D U . . .
H34A_11 H 0.858437 0.641099 0.394972 0.118 Uiso 1 1 calc R U . . .
H34B_11 H 0.877083 0.630471 0.431599 0.118 Uiso 1 1 calc R U . . .
H34C_11 H 0.844219 0.581935 0.410702 0.118 Uiso 1 1 calc R U . . .
C35_11 C 0.8226(4) 0.7241(5) 0.4251(3) 0.129(4) Uani 1 1 d D U . . .
H35A_11 H 0.829346 0.741355 0.406458 0.193 Uiso 1 1 calc R U . . .
H35B_11 H 0.797096 0.745801 0.429931 0.193 Uiso 1 1 calc R U . . .
H35C_11 H 0.849490 0.727479 0.442654 0.193 Uiso 1 1 calc R U . . .
C36_11 C 0.7994(4) 0.6313(8) 0.4482(3) 0.132(5) Uani 1 1 d D U . . .
H36A_11 H 0.772901 0.651652 0.452332 0.198 Uiso 1 1 calc R U . . .
H36B_11 H 0.792916 0.588310 0.445069 0.198 Uiso 1 1 calc R U . . .
H36C_11 H 0.825781 0.636846 0.465966 0.198 Uiso 1 1 calc R U . . .
O1_12 O 0.43845(13) 0.7683(2) 0.27968(9) 0.0606(10) Uani 1 1 d . . . . .
O23_12 O 0.18730(14) 0.6697(2) 0.24074(11) 0.0638(10) Uani 1 1 d D U . . .
O25_12 O 0.18089(15) 0.5722(2) 0.25140(10) 0.0635(10) Uani 1 1 d D U . . .
O19_12 O 0.25484(14) 0.6277(2) 0.30537(10) 0.0594(9) Uani 1 1 d D U . . .
N3_12 N 0.40267(16) 0.6920(2) 0.24934(12) 0.0572(11) Uani 1 1 d . . . . .
H3_12 H 0.425605 0.689755 0.240540 0.069 Uiso 1 1 calc R U . . .
N5_12 N 0.33008(16) 0.6511(2) 0.25033(12) 0.0558(10) Uani 1 1 d . . . . .
N8_12 N 0.35439(16) 0.7710(2) 0.30613(10) 0.0546(10) Uani 1 1 d D . . . .
N10_12 N 0.29834(15) 0.7037(2) 0.28797(10) 0.0510(9) Uani 1 1 d D U . . .
N11_12 N 0.37009(18) 0.6134(3) 0.21688(15) 0.0707(15) Uani 1 1 d . . . . .
H11A_12 H 0.348105 0.587365 0.209951 0.085 Uiso 1 1 calc R U . . .
H11B_12 H 0.394185 0.613800 0.209200 0.085 Uiso 1 1 calc R U . . .
C2_12 C 0.40537(18) 0.7345(3) 0.27222(12) 0.0532(12) Uani 1 1 d . . . . .
C4_12 C 0.36691(19) 0.6524(3) 0.23903(14) 0.0561(12) Uani 1 1 d . . . . .
C6_12 C 0.33150(19) 0.6932(3) 0.27252(13) 0.0541(12) Uani 1 1 d D . . . .
C7_12 C 0.36524(18) 0.7345(3) 0.28393(12) 0.0543(12) Uani 1 1 d . . . . .
C9_12 C 0.31471(18) 0.7512(3) 0.30869(12) 0.0528(11) Uani 1 1 d D U . . .
C12_12 C 0.28996(18) 0.7797(3) 0.32976(12) 0.0546(11) Uani 1 1 d D U . . .
C13_12 C 0.29039(19) 0.8410(3) 0.33233(12) 0.0572(12) Uani 1 1 d D U . . .
H13_12 H 0.306067 0.864155 0.320327 0.069 Uiso 1 1 calc R U . . .
C14_12 C 0.2683(2) 0.8700(4) 0.35214(15) 0.0710(15) Uani 1 1 d D U . . .
H14_12 H 0.268550 0.912591 0.353400 0.085 Uiso 1 1 calc R U . . .
C15_12 C 0.2460(2) 0.8362(4) 0.37012(15) 0.0717(16) Uani 1 1 d D U . . .
H15_12 H 0.230645 0.855615 0.383647 0.086 Uiso 1 1 calc R U . . .
C16_12 C 0.2461(2) 0.7746(3) 0.36826(15) 0.0695(15) Uani 1 1 d D U . . .
H16_12 H 0.231370 0.751740 0.380993 0.083 Uiso 1 1 calc R U . . .
C17_12 C 0.2675(2) 0.7448(3) 0.34788(13) 0.0602(13) Uani 1 1 d D U . . .
H17_12 H 0.266876 0.702211 0.346345 0.072 Uiso 1 1 calc R U . . .
C18_12 C 0.25353(18) 0.6755(3) 0.28437(12) 0.0514(11) Uani 1 1 d D U . . .
H18_12 H 0.232146 0.706600 0.288695 0.062 Uiso 1 1 calc R U . . .
C20_12 C 0.2532(2) 0.5713(3) 0.29067(16) 0.0659(14) Uani 1 1 d D U . . .
H20_12 H 0.234299 0.543549 0.299960 0.079 Uiso 1 1 calc R U . . .
C21_12 C 0.2288(2) 0.5814(3) 0.25625(15) 0.0620(13) Uani 1 1 d D U . . .
H21_12 H 0.242221 0.557023 0.241829 0.074 Uiso 1 1 calc R U . . .
C22_12 C 0.23293(18) 0.6498(3) 0.25136(13) 0.0531(11) Uani 1 1 d D U . . .
H22_12 H 0.251778 0.659455 0.236454 0.064 Uiso 1 1 calc R U . . .
C24_12 C 0.15897(19) 0.6185(3) 0.23134(14) 0.0592(13) Uani 1 1 d D U . . .
C26_12 C 0.1133(2) 0.6296(4) 0.23771(17) 0.0740(18) Uani 1 1 d D U . . .
H26A_12 H 0.097506 0.661544 0.224037 0.111 Uiso 1 1 calc R U . . .
H26B_12 H 0.095137 0.592681 0.233778 0.111 Uiso 1 1 calc R U . . .
H26C_12 H 0.117441 0.641622 0.259461 0.111 Uiso 1 1 calc R U . . .
C27_12 C 0.1560(3) 0.6043(4) 0.19775(15) 0.0721(17) Uani 1 1 d D U . . .
H27A_12 H 0.140684 0.637275 0.184617 0.108 Uiso 1 1 calc R U . . .
H27B_12 H 0.186759 0.599171 0.194800 0.108 Uiso 1 1 calc R U . . .
H27C_12 H 0.138647 0.567140 0.191954 0.108 Uiso 1 1 calc R U . . .
C28_12 C 0.3002(2) 0.5434(4) 0.29458(19) 0.0768(17) Uani 1 1 d D U . . .
H28A_12^a H 0.297028 0.502729 0.285326 0.092 Uiso 0.75 1 calc R U P T 1
H28B_12^a H 0.318321 0.568127 0.283555 0.092 Uiso 0.75 1 calc R U P T 1
H28A_12^b H 0.297841 0.502988 0.285060 0.092 Uiso 0.25 1 calc R U P U 2
H28B_12^b H 0.319643 0.568944 0.284966 0.092 Uiso 0.25 1 calc R U P U 2
O29_12^a O 0.3230(3) 0.5398(7) 0.3267(2) 0.096(3) Uani 0.75 1 d D U P V 1
Si30_12^a Si 0.37827(11) 0.53048(16) 0.33942(9) 0.0844(8) Uani 0.75 1 d D U P V
1
C31_12^a C 0.4093(5) 0.5463(10) 0.3086(4) 0.118(5) Uani 0.75 1 d D U P V 1
H31A_12^a H 0.442084 0.540195 0.317153 0.176 Uiso 0.75 1 calc R U P V 1
H31B_12^a H 0.398391 0.519004 0.290957 0.176 Uiso 0.75 1 calc R U P V 1
H31C_12^a H 0.403747 0.587892 0.301460 0.176 Uiso 0.75 1 calc R U P V 1
C32_12^a C 0.3884(6) 0.4488(7) 0.3532(6) 0.135(6) Uani 0.75 1 d D U P V 1
H32A_12^a H 0.421190 0.441709 0.360964 0.203 Uiso 0.75 1 calc R U P V 1
H32B_12^a H 0.373203 0.441358 0.369876 0.203 Uiso 0.75 1 calc R U P V 1
H32C_12^a H 0.376040 0.421708 0.335740 0.203 Uiso 0.75 1 calc R U P V 1
C33_12^a C 0.3975(4) 0.5837(6) 0.3732(3) 0.105(3) Uani 0.75 1 d D U P V 1
C34_12^a C 0.3881(7) 0.6463(7) 0.3613(5) 0.130(5) Uani 0.75 1 d D U P V 1
H34A_12^a H 0.355390 0.651095 0.352104 0.194 Uiso 0.75 1 calc R U P V 1
H34B_12^a H 0.397862 0.674649 0.378602 0.194 Uiso 0.75 1 calc R U P V 1
H34C_12^a H 0.404901 0.654264 0.345554 0.194 Uiso 0.75 1 calc R U P V 1
C35_12^a C 0.3733(6) 0.5721(12) 0.3991(4) 0.137(6) Uani 0.75 1 d D U P V 1
H35A_12^a H 0.379496 0.530989 0.406829 0.205 Uiso 0.75 1 calc R U P V 1
H35B_12^a H 0.384484 0.600495 0.416171 0.205 Uiso 0.75 1 calc R U P V 1
H35C_12^a H 0.340382 0.577486 0.390889 0.205 Uiso 0.75 1 calc R U P V 1
C36_12^a C 0.4484(4) 0.5782(9) 0.3873(4) 0.120(5) Uani 0.75 1 d D U P V 1
H36A_12^a H 0.455556 0.537378 0.395228 0.180 Uiso 0.75 1 calc R U P V 1
H36B_12^a H 0.464808 0.586630 0.371289 0.180 Uiso 0.75 1 calc R U P V 1
H36C_12^a H 0.457769 0.607015 0.404337 0.180 Uiso 0.75 1 calc R U P V 1
O29_12^b O 0.3177(11) 0.540(3) 0.3269(6) 0.122(14) Uiso 0.25 1 d D U P V 2
Si30_12^b Si 0.3671(7) 0.5574(10) 0.3497(4) 0.144(6) Uiso 0.25 1 d D U P V 2
C31_12^b C 0.3688(17) 0.523(2) 0.3886(8) 0.134(16) Uiso 0.25 1 d D U P V 2
H31D_12^b H 0.398089 0.532406 0.403137 0.201 Uiso 0.25 1 calc R U P V 2
H31E_12^b H 0.344007 0.539609 0.396596 0.201 Uiso 0.25 1 calc R U P V 2
H31F_12^b H 0.365298 0.479504 0.386387 0.201 Uiso 0.25 1 calc R U P V 2
C32_12^b C 0.383(2) 0.6362(14) 0.3458(16) 0.18(3) Uiso 0.25 1 d D U P V 2
H32D_12^b H 0.412897 0.644069 0.359954 0.264 Uiso 0.25 1 calc R U P V 2
H32E_12^b H 0.384498 0.643875 0.324346 0.264 Uiso 0.25 1 calc R U P V 2
H32F_12^b H 0.360242 0.662640 0.351085 0.264 Uiso 0.25 1 calc R U P V 2
C33_12^b C 0.4074(13) 0.5093(19) 0.3316(10) 0.138(14) Uiso 0.25 1 d D U P V 2
C34_12^b C 0.395(2) 0.4419(18) 0.3317(15) 0.19(3) Uiso 0.25 1 d D U P V 2
H34D_12^b H 0.397312 0.428816 0.353117 0.290 Uiso 0.25 1 calc R U P V 2
H34E_12^b H 0.363900 0.435823 0.319158 0.290 Uiso 0.25 1 calc R U P V 2
H34F_12^b H 0.416224 0.418495 0.322936 0.290 Uiso 0.25 1 calc R U P V 2
C35_12^b C 0.404(2) 0.528(3) 0.2980(11) 0.27(5) Uiso 0.25 1 d D U P V 2
H35D_12^b H 0.372513 0.520993 0.285587 0.401 Uiso 0.25 1 calc R U P V 2
H35E_12^b H 0.410862 0.570954 0.297394 0.401 Uiso 0.25 1 calc R U P V 2
H35F_12^b H 0.425055 0.504687 0.289538 0.401 Uiso 0.25 1 calc R U P V 2
C36_12^b C 0.4547(12) 0.518(3) 0.3534(13) 0.18(3) Uiso 0.25 1 d D U P V 2
H36D_12^b H 0.454564 0.505428 0.374398 0.266 Uiso 0.25 1 calc R U P V 2
H36E_12^b H 0.477099 0.494823 0.345856 0.266 Uiso 0.25 1 calc R U P V 2
H36F_12^b H 0.462906 0.561090 0.353712 0.266 Uiso 0.25 1 calc R U P V 2
Si30_13 Si 0.22908(12) 1.07933(13) 0.23255(8) 0.1064(8) Uani 1 1 d D U . . .
O1_13 O 0.40807(14) 0.8327(2) 0.21615(10) 0.0643(11) Uani 1 1 d . . . . .
O23_13 O 0.1857(2) 0.7966(3) 0.27046(15) 0.0848(15) Uani 1 1 d D U . . .
O25_13 O 0.16283(14) 0.8929(2) 0.27337(11) 0.0716(12) Uani 1 1 d D U . . .
O29_13 O 0.2021(2) 1.0156(2) 0.23092(15) 0.0885(15) Uani 1 1 d D U . . .
O19_13 O 0.18644(15) 0.8601(2) 0.20548(10) 0.0642(10) Uani 1 1 d D U . . .
N3_13 N 0.37898(16) 0.8891(3) 0.24936(11) 0.0591(11) Uani 1 1 d . . . . .
H3_13 H 0.405786 0.906005 0.256451 0.071 Uiso 1 1 calc R U . . .
N5_13 N 0.30227(16) 0.8862(2) 0.25338(11) 0.0560(11) Uani 1 1 d . . . . .
N8_13 N 0.31392(16) 0.7760(2) 0.19683(11) 0.0552(10) Uani 1 1 d D . . . .
N10_13 N 0.25857(14) 0.8104(2) 0.21764(10) 0.0500(9) Uani 1 1 d D U . . .
N11_13 N 0.35295(18) 0.9501(3) 0.28378(13) 0.0668(14) Uani 1 1 d . . . . .
H11A_13 H 0.331607 0.962900 0.292493 0.080 Uiso 1 1 calc R U . . .
H11B_13 H 0.380623 0.965128 0.289595 0.080 Uiso 1 1 calc R U . . .
C2_13 C 0.3752(2) 0.8457(3) 0.22675(13) 0.0572(13) Uani 1 1 d . . . . .
C4_13 C 0.3434(2) 0.9083(3) 0.26188(13) 0.0573(13) Uani 1 1 d . . . . .
C6_13 C 0.29755(17) 0.8422(3) 0.23134(12) 0.0506(11) Uani 1 1 d D . . . .
C7_13 C 0.33113(19) 0.8204(3) 0.21853(12) 0.0549(12) Uani 1 1 d . . . . .
C9_13 C 0.27067(18) 0.7718(3) 0.19662(12) 0.0508(11) Uani 1 1 d D U . . .
C12_13 C 0.23962(18) 0.7308(2) 0.17487(12) 0.0509(10) Uani 1 1 d D U . . .
C13_13 C 0.25592(19) 0.6744(3) 0.16913(14) 0.0584(12) Uani 1 1 d D U . . .
H13_13 H 0.284848 0.660877 0.180852 0.070 Uiso 1 1 calc R U . . .
C14_13 C 0.2292(2) 0.6379(3) 0.14596(15) 0.0624(13) Uani 1 1 d D U . . .
H14_13 H 0.240101 0.599618 0.141801 0.075 Uiso 1 1 calc R U . . .
C15_13 C 0.1874(2) 0.6573(3) 0.12928(14) 0.0618(13) Uani 1 1 d D U . . .
H15_13 H 0.169570 0.632026 0.113699 0.074 Uiso 1 1 calc R U . . .
C16_13 C 0.1706(2) 0.7128(3) 0.13458(14) 0.0624(13) Uani 1 1 d D U . . .
H16_13 H 0.141557 0.725731 0.122785 0.075 Uiso 1 1 calc R U . . .
C17_13 C 0.1972(2) 0.7499(3) 0.15778(14) 0.0607(13) Uani 1 1 d D U . . .
H17_13 H 0.186104 0.788237 0.161734 0.073 Uiso 1 1 calc R U . . .
C18_13 C 0.21351(18) 0.8160(3) 0.22389(13) 0.0548(11) Uani 1 1 d D U . . .
H18_13 H 0.197547 0.776618 0.219058 0.066 Uiso 1 1 calc R U . . .
C20_13 C 0.1826(2) 0.9144(3) 0.22299(15) 0.0635(13) Uani 1 1 d D U . . .
H20_13 H 0.149809 0.926544 0.218217 0.076 Uiso 1 1 calc R U . . .
C21_13 C 0.1981(2) 0.8967(3) 0.25763(15) 0.0633(13) Uani 1 1 d D U . . .
H21_13 H 0.222944 0.923932 0.269011 0.076 Uiso 1 1 calc R U . . .
C22_13 C 0.2155(2) 0.8317(3) 0.25795(14) 0.0588(12) Uani 1 1 d D U . . .
H22_13 H 0.247370 0.828536 0.271093 0.071 Uiso 1 1 calc R U . . .
C24_13 C 0.1478(2) 0.8326(4) 0.27343(16) 0.0730(17) Uani 1 1 d D U . . .
C26_13 C 0.1375(3) 0.8162(5) 0.30389(17) 0.089(2) Uani 1 1 d D U . . .
H26A_13 H 0.127256 0.774439 0.303095 0.134 Uiso 1 1 calc R U . . .
H26B_13 H 0.165138 0.820994 0.320784 0.134 Uiso 1 1 calc R U . . .
H26C_13 H 0.113585 0.842629 0.307609 0.134 Uiso 1 1 calc R U . . .
C27_13 C 0.1077(3) 0.8196(5) 0.2463(2) 0.097(3) Uani 1 1 d D U . . .
H27A_13 H 0.098396 0.777637 0.247265 0.146 Uiso 1 1 calc R U . . .
H27B_13 H 0.082275 0.846026 0.247365 0.146 Uiso 1 1 calc R U . . .
H27C_13 H 0.116393 0.826627 0.226811 0.146 Uiso 1 1 calc R U . . .
C28_13 C 0.2092(2) 0.9638(3) 0.21370(17) 0.0704(15) Uani 1 1 d D U . . .
H28A_13 H 0.241910 0.953257 0.218633 0.085 Uiso 1 1 calc R U . . .
H28B_13 H 0.198540 0.971414 0.191081 0.085 Uiso 1 1 calc R U . . .
C31_13 C 0.1949(6) 1.1317(6) 0.2030(4) 0.140(5) Uani 1 1 d D U . . .
H31A_13 H 0.211008 1.170100 0.203901 0.211 Uiso 1 1 calc R U . . .
H31B_13 H 0.190585 1.114245 0.182213 0.211 Uiso 1 1 calc R U . . .
H31C_13 H 0.165150 1.138429 0.207355 0.211 Uiso 1 1 calc R U . . .
C32_13 C 0.2874(5) 1.0695(6) 0.2249(4) 0.136(4) Uani 1 1 d D U . . .
H32A_13 H 0.302528 1.108608 0.226063 0.205 Uiso 1 1 calc R U . . .
H32B_13 H 0.305719 1.042476 0.240527 0.205 Uiso 1 1 calc R U . . .
H32C_13 H 0.284094 1.052329 0.204124 0.205 Uiso 1 1 calc DR U . . .
C33_13 C 0.2401(4) 1.1069(5) 0.2734(3) 0.121(3) Uani 1 1 d D U . . .
C34_13 C 0.1953(4) 1.1158(7) 0.2801(3) 0.143(5) Uani 1 1 d D U . . .
H34A_13 H 0.177510 1.144724 0.265330 0.214 Uiso 1 1 calc R U . . .
H34B_13 H 0.178990 1.077389 0.278105 0.214 Uiso 1 1 calc R U . . .
H34C_13 H 0.199530 1.131070 0.301338 0.214 Uiso 1 1 calc DR U . . .
C35_13 C 0.2631(5) 1.1687(5) 0.2764(5) 0.173(7) Uani 1 1 d D U . . .
H35A_13 H 0.293224 1.165044 0.272178 0.259 Uiso 1 1 calc R U . . .
H35B_13 H 0.244360 1.196527 0.261482 0.259 Uiso 1 1 calc R U . . .
H35C_13 H 0.266562 1.184056 0.297587 0.259 Uiso 1 1 calc R U . . .
C36_13 C 0.2722(4) 1.0632(6) 0.2942(3) 0.136(5) Uani 1 1 d D U . . .
H36A_13 H 0.300715 1.060944 0.287641 0.204 Uiso 1 1 calc R U . . .
H36B_13 H 0.278584 1.077110 0.315793 0.204 Uiso 1 1 calc R U . . .
H36C_13 H 0.258044 1.023429 0.292560 0.204 Uiso 1 1 calc R U . . .
O1_14 O 0.54789(14) 0.9005(2) 0.23257(9) 0.0643(11) Uani 1 1 d . . . . .
O19_14 O 0.7305(2) 0.9863(3) 0.18924(16) 0.1004(18) Uani 1 1 d D U . . .
O23_14 O 0.78732(19) 0.8660(4) 0.22525(16) 0.105(2) Uani 1 1 d D U . . .
O25_14 O 0.8103(3) 0.8944(5) 0.18253(19) 0.131(3) Uani 1 1 d D U . . .
N3_14 N 0.57255(18) 0.8582(3) 0.19295(11) 0.0662(14) Uani 1 1 d . . . . .
H3_14 H 0.546568 0.838903 0.186404 0.079 Uiso 1 1 calc R U . . .
N5_14 N 0.6456(2) 0.8759(4) 0.18348(14) 0.0784(18) Uani 1 1 d . . . . .
N11_14 N 0.5943(2) 0.8129(4) 0.15202(14) 0.085(2) Uani 1 1 d . . . . .
H11A_14 H 0.613866 0.805918 0.140751 0.102 Uiso 1 1 calc R U . . .
H11B_14 H 0.567419 0.795416 0.147234 0.102 Uiso 1 1 calc R U . . .
C2_14 C 0.5779(2) 0.8946(3) 0.21911(13) 0.0634(15) Uani 1 1 d . . . . .
C4_14 C 0.6055(2) 0.8502(4) 0.17656(14) 0.0702(17) Uani 1 1 d . . . . .
C6_14 C 0.6510(2) 0.9127(4) 0.20865(16) 0.076(2) Uani 1 1 d D . . . .
C7_14 C 0.6216(2) 0.9233(4) 0.22639(14) 0.0676(16) Uani 1 1 d . . . . .
N8_14 N 0.63995(19) 0.9621(3) 0.25069(13) 0.0712(15) Uani 1 1 d D . . . .
C9_14 C 0.6802(3) 0.9757(4) 0.24681(17) 0.079(2) Uani 1 1 d D U . . .
N10_14 N 0.6894(2) 0.9459(4) 0.22230(16) 0.0831(18) Uani 1 1 d D U . . .
C12_14 C 0.7107(3) 1.0196(4) 0.26635(19) 0.083(2) Uani 1 1 d D U . . .
C13_14 C 0.7208(2) 1.0157(3) 0.29810(17) 0.0721(16) Uani 1 1 d D U . . .
H13_14 H 0.709482 0.983021 0.307710 0.087 Uiso 1 1 calc R U . . .
C14_14 C 0.7474(2) 1.0594(4) 0.31636(19) 0.0763(17) Uani 1 1 d D U . . .
H14_14 H 0.754469 1.056401 0.338393 0.092 Uiso 1 1 calc R U . . .
C15_14 C 0.7637(3) 1.1072(4) 0.3026(2) 0.095(2) Uani 1 1 d D U . . .
H15_14 H 0.780953 1.137733 0.315142 0.114 Uiso 1 1 calc R U . . .
C16_14 C 0.7552(4) 1.1108(6) 0.2707(3) 0.124(4) Uani 1 1 d D U . . .
H16_14 H 0.767363 1.142901 0.261212 0.148 Uiso 1 1 calc R U . . .
C17_14 C 0.7287(4) 1.0670(5) 0.2528(2) 0.118(4) Uani 1 1 d D U . . .
H17_14 H 0.722703 1.069345 0.230743 0.142 Uiso 1 1 calc R U . . .
C18_14 C 0.7330(3) 0.9471(4) 0.2131(2) 0.088(2) Uani 1 1 d D U . . .
H18_14 H 0.757257 0.961487 0.231331 0.106 Uiso 1 1 calc R U . . .
C20_14 C 0.7444(3) 0.9603(5) 0.1632(2) 0.096(2) Uani 1 1 d D U . . .
H20_14 H 0.768889 0.985133 0.157837 0.115 Uiso 1 1 calc R U . . .
C21_14 C 0.7619(3) 0.8984(5) 0.1731(2) 0.100(2) Uani 1 1 d D U . . .
H21_14 H 0.748758 0.867776 0.156863 0.120 Uiso 1 1 calc R U . . .
C22_14 C 0.7473(3) 0.8868(4) 0.2033(2) 0.091(2) Uani 1 1 d D U . . .
H22_14 H 0.722004 0.856847 0.200177 0.109 Uiso 1 1 calc R U . . .
C24_14 C 0.8252(3) 0.8848(6) 0.2134(3) 0.122(3) Uani 1 1 d D U . . .
C26_14 C 0.8616(5) 0.8436(10) 0.2239(5) 0.214(10) Uani 1 1 d D U . . .
H26A_14 H 0.868929 0.840979 0.246653 0.321 Uiso 1 1 calc R U . . .
H26B_14 H 0.852604 0.803953 0.214929 0.321 Uiso 1 1 calc R U . . .
H26C_14 H 0.888469 0.857554 0.217380 0.321 Uiso 1 1 calc R U . . .
C27_14 C 0.8436(5) 0.9453(8) 0.2277(4) 0.160(5) Uani 1 1 d D U . . .
H27A_14 H 0.854985 0.940914 0.250231 0.240 Uiso 1 1 calc R U . . .
H27B_14 H 0.868509 0.958383 0.218738 0.240 Uiso 1 1 calc R U . . .
H27C_14 H 0.819163 0.975207 0.223098 0.240 Uiso 1 1 calc R U . . .
C28_14 C 0.7028(4) 0.9587(7) 0.1363(2) 0.128(4) Uani 1 1 d D U . . .
H28A_14^a H 0.679036 0.931976 0.140660 0.154 Uiso 0.5 1 calc R U P W 1
H28B_14^a H 0.689886 0.999348 0.131160 0.154 Uiso 0.5 1 calc R U P W 1
H28A_14^b H 0.679689 0.930710 0.140527 0.154 Uiso 0.5 1 calc R U P X 2
H28B_14^b H 0.689060 0.999133 0.132115 0.154 Uiso 0.5 1 calc R U P X 2
O29_14^a O 0.7211(10) 0.9352(16) 0.1119(6) 0.159(4) Uani 0.5 1 d D U P Y 1
Si30_14^a Si 0.6879(3) 0.8869(7) 0.08642(19) 0.165(4) Uani 0.5 1 d D U P Y 1
C31_14^a C 0.6251(8) 0.901(2) 0.0779(10) 0.237(18) Uani 0.5 1 d D U P Y 1
H31A_14^a H 0.608914 0.871375 0.063009 0.356 Uiso 0.5 1 calc R U P Y 1
H31B_14^a H 0.615110 0.898626 0.097164 0.356 Uiso 0.5 1 calc R U P Y 1
H31C_14^a H 0.618543 0.941565 0.068941 0.356 Uiso 0.5 1 calc R U P Y 1
C32_14^a C 0.6964(14) 0.8117(11) 0.1082(5) 0.173(10) Uani 0.5 1 d D U P Y 1
H32A_14^a H 0.678286 0.780607 0.095054 0.260 Uiso 0.5 1 calc R U P Y 1
H32B_14^a H 0.728693 0.800587 0.113013 0.260 Uiso 0.5 1 calc R U P Y 1
H32C_14^a H 0.686621 0.815484 0.127502 0.260 Uiso 0.5 1 calc R U P Y 1
C33_14^a C 0.7127(8) 0.8875(15) 0.0527(4) 0.176(9) Uani 0.5 1 d D U P Y 1
C34_14^a C 0.7062(15) 0.9507(18) 0.0375(7) 0.240(16) Uani 0.5 1 d D U P Y 1
H34A_14^a H 0.720922 0.980785 0.052842 0.360 Uiso 0.5 1 calc R U P Y 1
H34B_14^a H 0.720027 0.951498 0.019782 0.360 Uiso 0.5 1 calc R U P Y 1
H34C_14^a H 0.673630 0.959592 0.030348 0.360 Uiso 0.5 1 calc R U P Y 1
C35_14^a C 0.7641(8) 0.872(2) 0.0603(6) 0.185(14) Uani 0.5 1 d D U P Y 1
H35A_14^a H 0.780941 0.901002 0.075737 0.278 Uiso 0.5 1 calc R U P Y 1
H35B_14^a H 0.768987 0.831640 0.068644 0.278 Uiso 0.5 1 calc R U P Y 1
H35C_14^a H 0.774870 0.875290 0.041285 0.278 Uiso 0.5 1 calc R U P Y 1
C36_14^a C 0.6894(11) 0.8404(18) 0.0284(5) 0.206(15) Uani 0.5 1 d D U P Y 1
H36A_14^a H 0.656482 0.847536 0.022509 0.310 Uiso 0.5 1 calc R U P Y 1
H36B_14^a H 0.701449 0.843769 0.009893 0.310 Uiso 0.5 1 calc R U P Y 1
H36C_14^a H 0.695566 0.800120 0.037252 0.310 Uiso 0.5 1 calc R U P Y 1
O29_14^b O 0.7192(10) 0.9385(17) 0.1111(5) 0.159(4) Uani 0.5 1 d D U P Y 2
Si30_14^b Si 0.7001(5) 0.9196(7) 0.0747(2) 0.198(5) Uani 0.5 1 d D U P Y 2
C31_14^b C 0.7574(10) 0.891(2) 0.0660(11) 0.240(17) Uani 0.5 1 d D U P Y 2
H31D_14^b H 0.751418 0.877405 0.044371 0.360 Uiso 0.5 1 calc R U P Y 2
H31E_14^b H 0.779751 0.923487 0.069540 0.360 Uiso 0.5 1 calc R U P Y 2
H31F_14^b H 0.769491 0.857198 0.079913 0.360 Uiso 0.5 1 calc R U P Y 2
C32_14^b C 0.6801(16) 0.9843(14) 0.0501(9) 0.27(2) Uani 0.5 1 d D U P Y 2
H32D_14^b H 0.668895 0.971080 0.028501 0.410 Uiso 0.5 1 calc R U P Y 2
H32E_14^b H 0.655312 1.003881 0.056969 0.410 Uiso 0.5 1 calc R U P Y 2
H32F_14^b H 0.705197 1.012690 0.051636 0.410 Uiso 0.5 1 calc R U P Y 2
C33_14^b C 0.6606(11) 0.8556(13) 0.0709(6) 0.201(9) Uani 0.5 1 d D U P Y 2
C34_14^b C 0.6777(16) 0.8051(14) 0.0958(7) 0.225(15) Uani 0.5 1 d D U P Y 2
H34D_14^b H 0.705239 0.786557 0.092191 0.337 Uiso 0.5 1 calc R U P Y 2
H34E_14^b H 0.684610 0.822794 0.116647 0.337 Uiso 0.5 1 calc R U P Y 2
H34F_14^b H 0.653921 0.774612 0.094009 0.337 Uiso 0.5 1 calc R U P Y 2
C35_14^b C 0.6197(10) 0.8750(19) 0.0819(8) 0.210(13) Uani 0.5 1 d D U P Y 2
H35D_14^b H 0.629784 0.891517 0.102973 0.315 Uiso 0.5 1 calc R U P Y 2
H35E_14^b H 0.602875 0.905721 0.067859 0.315 Uiso 0.5 1 calc R U P Y 2
H35F_14^b H 0.599917 0.840295 0.082112 0.315 Uiso 0.5 1 calc R U P Y 2
C36_14^b C 0.6469(12) 0.8297(15) 0.0385(6) 0.189(13) Uani 0.5 1 d D U P Y 2
H36D_14^b H 0.674289 0.817639 0.032007 0.284 Uiso 0.5 1 calc R U P Y 2
H36E_14^b H 0.627367 0.794671 0.038276 0.284 Uiso 0.5 1 calc R U P Y 2
H36F_14^b H 0.630325 0.860096 0.024023 0.284 Uiso 0.5 1 calc R U P Y 2
O1_15 O 0.46743(14) 0.9322(2) 0.26670(10) 0.0611(10) Uani 1 1 d . . . . .
O19_15 O 0.4864(3) 1.1988(4) 0.3301(2) 0.135(3) Uani 1 1 d D U . . .
O23_15 O 0.5518(2) 1.1864(4) 0.39316(17) 0.112(2) Uani 1 1 d D U . . .
O25_15 O 0.5935(4) 1.2388(4) 0.3667(2) 0.143(3) Uani 1 1 d D U . . .
N3_15 N 0.53369(19) 0.9856(3) 0.27878(12) 0.0645(12) Uani 1 1 d . . . . .
H3_15 H 0.544863 0.962419 0.266428 0.077 Uiso 1 1 calc R U . . .
N5_15 N 0.5479(2) 1.0701(3) 0.31253(14) 0.0748(15) Uani 1 1 d . . . . .
N8_15 N 0.43538(19) 1.0187(3) 0.31102(15) 0.0756(16) Uani 1 1 d D . . . .
N10_15 N 0.4821(2) 1.0927(3) 0.33267(16) 0.0820(17) Uani 1 1 d D U . . .
N11_15 N 0.6030(2) 1.0340(4) 0.28997(17) 0.090(2) Uani 1 1 d . . . . .
H11A_15 H 0.621844 1.062253 0.299161 0.108 Uiso 1 1 calc R U . . .
H11B_15 H 0.611755 1.007671 0.277844 0.108 Uiso 1 1 calc R U . . .
C2_15 C 0.4892(2) 0.9742(3) 0.28138(14) 0.0635(14) Uani 1 1 d . . . . .
C4_15 C 0.5607(3) 1.0309(4) 0.29444(17) 0.0725(17) Uani 1 1 d . . . . .
C6_15 C 0.5051(2) 1.0612(3) 0.31550(16) 0.0714(17) Uani 1 1 d D . . . .
C7_15 C 0.4758(2) 1.0152(3) 0.30184(16) 0.0696(16) Uani 1 1 d . . . . .
C9_15 C 0.4400(3) 1.0667(4) 0.3286(2) 0.087(2) Uani 1 1 d D U . . .
C12_15 C 0.4044(3) 1.0845(5) 0.3446(2) 0.107(3) Uani 1 1 d D U . . .
C13_15 C 0.3829(3) 1.0418(6) 0.3582(2) 0.112(3) Uani 1 1 d D U . . .
H13_15 H 0.390740 1.000517 0.357867 0.134 Uiso 1 1 calc R U . . .
C14_15 C 0.3493(3) 1.0606(7) 0.3725(3) 0.150(5) Uani 1 1 d D U . . .
H14_15 H 0.333789 1.031346 0.381570 0.180 Uiso 1 1 calc R U . . .
C15_15 C 0.3379(4) 1.1188(8) 0.3738(4) 0.181(6) Uani 1 1 d D U . . .
H15_15 H 0.315687 1.130111 0.384562 0.218 Uiso 1 1 calc DR U . . .
C16_15 C 0.3579(5) 1.1614(8) 0.3599(4) 0.176(6) Uani 1 1 d D U . . .
H16_15 H 0.348901 1.202118 0.360404 0.212 Uiso 1 1 calc R U . . .
C17_15 C 0.3917(4) 1.1463(6) 0.3448(3) 0.145(4) Uani 1 1 d D U . . .
H17_15 H 0.405658 1.176071 0.334980 0.174 Uiso 1 1 calc R U . . .
C18_15 C 0.4962(3) 1.1493(4) 0.3501(2) 0.096(2) Uani 1 1 d D U . . .
H18_15 H 0.479166 1.153417 0.366578 0.115 Uiso 1 1 calc R U . . .
C20_15 C 0.5251(5) 1.2242(6) 0.3230(3) 0.145(4) Uani 1 1 d D U . . .
H20_15 H 0.525179 1.268307 0.327288 0.175 Uiso 1 1 calc R U . . .
C21_15 C 0.5677(4) 1.1956(5) 0.3457(3) 0.115(3) Uani 1 1 d D U . . .
H21_15 H 0.587150 1.174056 0.334062 0.138 Uiso 1 1 calc R U . . .
C22_15 C 0.5478(3) 1.1521(4) 0.3653(2) 0.097(2) Uani 1 1 d D U . . .
H22_15 H 0.563244 1.112133 0.368637 0.116 Uiso 1 1 calc R U . . .
C24_15 C 0.5912(4) 1.2227(5) 0.3972(3) 0.120(3) Uani 1 1 d D U . . .
C26_15 C 0.6338(4) 1.1884(7) 0.4138(4) 0.143(4) Uani 1 1 d D U . . .
H26A_15 H 0.660488 1.214471 0.416262 0.214 Uiso 1 1 calc R U . . .
H26B_15 H 0.630809 1.175616 0.434309 0.214 Uiso 1 1 calc R U . . .
H26C_15 H 0.637425 1.153065 0.401496 0.214 Uiso 1 1 calc R U . . .
C27_15 C 0.5850(7) 1.2795(8) 0.4144(5) 0.186(8) Uani 1 1 d D U . . .
H27A_15 H 0.612299 1.304634 0.417195 0.280 Uiso 1 1 calc R U . . .
H27B_15 H 0.558500 1.301623 0.402423 0.280 Uiso 1 1 calc R U . . .
H27C_15 H 0.580339 1.269004 0.434832 0.280 Uiso 1 1 calc R U . . .
C28_15 C 0.5224(5) 1.2156(6) 0.2898(3) 0.160(5) Uani 1 1 d D U . . .
H28A_15^a H 0.525754 1.172214 0.286039 0.192 Uiso 0.5 1 calc R U P Z 1
H28B_15^a H 0.491603 1.227737 0.277760 0.192 Uiso 0.5 1 calc R U P Z 1
H28A_15^b H 0.516789 1.172808 0.284043 0.192 Uiso 0.25 1 calc R U P A 2
H28B_15^b H 0.497220 1.239802 0.276963 0.192 Uiso 0.25 1 calc R U P A 2
H28A_15^c H 0.552593 1.223476 0.285877 0.192 Uiso 0.25 1 calc R U P B 3
H28B_15^c H 0.514136 1.173368 0.284036 0.192 Uiso 0.25 1 calc R U P B 3
O29_15^a O 0.5549(7) 1.2473(11) 0.2781(3) 0.160(8) Uiso 0.5 1 d D U P C 1
Si30_15^a Si 0.5568(5) 1.2446(8) 0.2410(3) 0.226(7) Uiso 0.5 1 d D U P C 1
C31_15^a C 0.5121(10) 1.2960(16) 0.2174(7) 0.26(3) Uiso 0.5 1 d D U P C 1
H31A_15^a H 0.513104 1.294489 0.195546 0.389 Uiso 0.5 1 calc R U P C 1
H31B_15^a H 0.481932 1.283136 0.219245 0.389 Uiso 0.5 1 calc R U P C 1
H31C_15^a H 0.517864 1.337154 0.225186 0.389 Uiso 0.5 1 calc R U P C 1
C32_15^a C 0.5476(13) 1.1652(11) 0.2264(7) 0.23(2) Uiso 0.5 1 d D U P C 1
H32A_15^a H 0.548709 1.163802 0.204536 0.343 Uiso 0.5 1 calc R U P C 1
H32B_15^a H 0.571486 1.139424 0.238797 0.343 Uiso 0.5 1 calc R U P C 1
H32C_15^a H 0.517749 1.151141 0.228233 0.343 Uiso 0.5 1 calc R U P C 1
C33_15^a C 0.6156(7) 1.2711(14) 0.2409(6) 0.214(17) Uiso 0.5 1 d D U P C 1
C34_15^a C 0.6232(12) 1.3353(15) 0.2539(9) 0.27(3) Uiso 0.5 1 d D U P C 1
H34A_15^a H 0.600448 1.362214 0.241165 0.411 Uiso 0.5 1 calc R U P C 1
H34B_15^a H 0.620307 1.335812 0.275394 0.411 Uiso 0.5 1 calc R U P C 1
H34C_15^a H 0.653794 1.348877 0.253431 0.411 Uiso 0.5 1 calc R U P C 1
C35_15^a C 0.6515(7) 1.229(2) 0.2611(10) 0.29(3) Uiso 0.5 1 d D U P C 1
H35A_15^a H 0.646767 1.188306 0.252904 0.428 Uiso 0.5 1 calc R U P C 1
H35B_15^a H 0.681989 1.243033 0.260578 0.428 Uiso 0.5 1 calc R U P C 1
H35C_15^a H 0.648501 1.229968 0.282541 0.428 Uiso 0.5 1 calc R U P C 1
C36_15^a C 0.6213(13) 1.271(2) 0.2074(8) 0.42(5) Uiso 0.5 1 d D U P C 1
H36A_15^a H 0.616487 1.230130 0.198950 0.637 Uiso 0.5 1 calc R U P C 1
H36B_15^a H 0.598954 1.298093 0.194558 0.637 Uiso 0.5 1 calc R U P C 1
H36C_15^a H 0.652118 1.284268 0.207518 0.637 Uiso 0.5 1 calc R U P C 1
Si30_15^b Si 0.5813(8) 1.2725(11) 0.2580(5) 0.200(10) Uiso 0.25 1 d D U P C 2
O29_15^b O 0.5648(6) 1.2344(15) 0.2849(5) 0.161(15) Uiso 0.25 1 d D U P C 2
C31_15^b C 0.6256(14) 1.3295(17) 0.2768(11) 0.16(2) Uiso 0.25 1 d D U P C 2
H31D_15^b H 0.635324 1.352045 0.260619 0.245 Uiso 0.25 1 calc R U P C 2
H31E_15^b H 0.612608 1.357127 0.289411 0.245 Uiso 0.25 1 calc R U P C 2
H31F_15^b H 0.651899 1.308814 0.290065 0.245 Uiso 0.25 1 calc R U P C 2
C32_15^b C 0.5313(13) 1.310(2) 0.2311(10) 0.23(4) Uiso 0.25 1 d D U P C 2
H32D_15^b H 0.541743 1.332946 0.215184 0.344 Uiso 0.25 1 calc R U P C 2
H32E_15^b H 0.509063 1.280132 0.221012 0.344 Uiso 0.25 1 calc R U P C 2
H32F_15^b H 0.517059 1.338086 0.243008 0.344 Uiso 0.25 1 calc R U P C 2
C33_15^b C 0.6068(14) 1.2144(18) 0.2366(8) 0.25(3) Uiso 0.25 1 d D U P C 2
C34_15^b C 0.6466(15) 1.182(2) 0.2591(12) 0.16(2) Uiso 0.25 1 d D U P C 2
H34D_15^b H 0.635518 1.162622 0.275585 0.237 Uiso 0.25 1 calc R U P C 2
H34E_15^b H 0.659272 1.151643 0.247666 0.237 Uiso 0.25 1 calc R U P C 2
H34F_15^b H 0.670246 1.211296 0.268264 0.237 Uiso 0.25 1 calc R U P C 2
C35_15^b C 0.571(2) 1.167(2) 0.2218(11) 0.32(6) Uiso 0.25 1 d D U P C 2
H35D_15^b H 0.559276 1.147703 0.238148 0.478 Uiso 0.25 1 calc R U P C 2
H35E_15^b H 0.545447 1.186919 0.207007 0.478 Uiso 0.25 1 calc R U P C 2
H35F_15^b H 0.584456 1.137040 0.210925 0.478 Uiso 0.25 1 calc R U P C 2
C36_15^b C 0.6245(19) 1.245(3) 0.2107(10) 0.38(6) Uiso 0.25 1 d D U P C 2
H36D_15^b H 0.599299 1.265334 0.196323 0.566 Uiso 0.25 1 calc R U P C 2
H36E_15^b H 0.648191 1.273817 0.220019 0.566 Uiso 0.25 1 calc R U P C 2
H36F_15^b H 0.637217 1.214164 0.199420 0.566 Uiso 0.25 1 calc R U P C 2
Si30_15^c Si 0.4474(9) 1.2371(15) 0.2409(5) 0.32(2) Uiso 0.25 1 d D U P C 3
O29_15^c O 0.4896(11) 1.2543(11) 0.2710(5) 0.176(15) Uiso 0.25 1 d D U P C 3
C31_15^c C 0.4042(14) 1.190(3) 0.2540(13) 0.21(4) Uiso 0.25 1 d D U P C 3
H31G_15^c H 0.379147 1.179892 0.236089 0.315 Uiso 0.25 1 calc R U P C 3
H31H_15^c H 0.418660 1.153016 0.263676 0.315 Uiso 0.25 1 calc R U P C 3
H31I_15^c H 0.392246 1.212573 0.269231 0.315 Uiso 0.25 1 calc R U P C 3
C32_15^c C 0.4700(18) 1.196(3) 0.2109(8) 0.19(3) Uiso 0.25 1 d D U P C 3
H32G_15^c H 0.444775 1.185802 0.193084 0.279 Uiso 0.25 1 calc R U P C 3
H32H_15^c H 0.491887 1.221485 0.203971 0.279 Uiso 0.25 1 calc R U P C 3
H32I_15^c H 0.485234 1.158967 0.220038 0.279 Uiso 0.25 1 calc R U P C 3
C33_15^c C 0.4221(14) 1.3113(19) 0.2252(9) 0.32(4) Uiso 0.25 1 d D U P C 3
C34_15^c C 0.405(2) 1.345(3) 0.2500(14) 0.38(9) Uiso 0.25 1 d D U P C 3
H34G_15^c H 0.430003 1.352254 0.268304 0.563 Uiso 0.25 1 calc R U P C 3
H34H_15^c H 0.391815 1.383942 0.241574 0.563 Uiso 0.25 1 calc R U P C 3
H34I_15^c H 0.381120 1.321441 0.256053 0.563 Uiso 0.25 1 calc R U P C 3
C35_15^c C 0.458(2) 1.350(2) 0.2156(12) 0.25(5) Uiso 0.25 1 d D U P C 3
H35G_15^c H 0.469727 1.329176 0.199703 0.372 Uiso 0.25 1 calc R U P C 3
H35H_15^c H 0.444532 1.388468 0.207093 0.372 Uiso 0.25 1 calc R U P C 3
H35I_15^c H 0.483481 1.357995 0.233788 0.372 Uiso 0.25 1 calc R U P C 3
C36_15^c C 0.3823(17) 1.301(3) 0.1965(12) 0.24(5) Uiso 0.25 1 d D U P C 3
H36G_15^c H 0.393257 1.278841 0.180642 0.357 Uiso 0.25 1 calc R U P C 3
H36H_15^c H 0.358720 1.276692 0.202617 0.357 Uiso 0.25 1 calc R U P C 3
H36I_15^c H 0.369415 1.339193 0.188138 0.357 Uiso 0.25 1 calc R U P C 3
O1_16 O 0.48998(13) 0.8013(2) 0.18423(9) 0.0627(11) Uani 1 1 d . . . . .
O19_16 O 0.42747(15) 0.7167(3) 0.03788(10) 0.0690(11) Uani 1 1 d D U . . .
O23_16 O 0.39349(19) 0.5867(3) 0.04028(12) 0.0801(13) Uani 1 1 d D U . . .
O25_16 O 0.3360(3) 0.6424(4) 0.01421(16) 0.113(2) Uani 1 1 d D U . . .
N3_16 N 0.41896(15) 0.7641(3) 0.16341(11) 0.0564(11) Uani 1 1 d . . . . .
H3_16 H 0.409781 0.779541 0.179038 0.068 Uiso 1 1 calc R U . . .
N5_16 N 0.39624(16) 0.7105(3) 0.11572(11) 0.0606(12) Uani 1 1 d . . . . .
N8_16 N 0.51531(16) 0.7406(3) 0.12867(11) 0.0634(13) Uani 1 1 d D . . . .
N10_16 N 0.45998(16) 0.6973(3) 0.09185(11) 0.0641(13) Uani 1 1 d D U . . .
N11_16 N 0.34541(16) 0.7281(3) 0.14513(13) 0.0740(17) Uani 1 1 d . . . . .
H11A_16 H 0.324270 0.709121 0.131185 0.089 Uiso 1 1 calc R U . . .
H11B_16 H 0.338926 0.743295 0.161802 0.089 Uiso 1 1 calc R U . . .
C2_16 C 0.46403(18) 0.7718(3) 0.16310(12) 0.0548(12) Uani 1 1 d . . . . .
C4_16 C 0.38760(18) 0.7338(3) 0.14095(13) 0.0584(13) Uani 1 1 d . . . . .
C6_16 C 0.44044(19) 0.7167(3) 0.11520(12) 0.0596(14) Uani 1 1 d D . . . .
C7_16 C 0.47481(18) 0.7434(3) 0.13708(13) 0.0581(14) Uani 1 1 d . . . . .
C9_16 C 0.5057(2) 0.7140(4) 0.10154(14) 0.0670(16) Uani 1 1 d D U . . .
C12_16 C 0.5408(2) 0.7008(4) 0.08461(14) 0.0731(18) Uani 1 1 d D U . . .
C13_16 C 0.5830(2) 0.6816(4) 0.10203(16) 0.078(2) Uani 1 1 d D U . . .
H13_16 H 0.588102 0.674718 0.123749 0.093 Uiso 1 1 calc R U . . .
C14_16 C 0.6183(3) 0.6723(5) 0.08699(18) 0.094(3) Uani 1 1 d D U . . .
H14_16 H 0.647502 0.659339 0.098588 0.113 Uiso 1 1 calc R U . . .
C15_16 C 0.6104(3) 0.6820(6) 0.05558(18) 0.109(3) Uani 1 1 d D U . . .
H15_16 H 0.634211 0.675023 0.045558 0.130 Uiso 1 1 calc R U . . .
C16_16 C 0.5690(3) 0.7014(6) 0.03842(17) 0.111(4) Uani 1 1 d D U . . .
H16_16 H 0.564401 0.708596 0.016770 0.133 Uiso 1 1 calc R U . . .
C17_16 C 0.5333(2) 0.7108(5) 0.05266(15) 0.092(3) Uani 1 1 d D U . . .
H17_16 H 0.504270 0.723718 0.040772 0.110 Uiso 1 1 calc R U . . .
C18_16 C 0.4381(2) 0.6726(3) 0.06103(13) 0.0623(13) Uani 1 1 d D U . . .
H18_16 H 0.460197 0.644173 0.055235 0.075 Uiso 1 1 calc R U . . .
C20_16 C 0.3795(2) 0.7328(4) 0.0312(2) 0.0792(17) Uani 1 1 d D U . . .
H20_16 H 0.367555 0.739300 0.008288 0.095 Uiso 1 1 calc R U . . .
C21_16 C 0.3563(2) 0.6787(4) 0.04104(18) 0.0786(17) Uani 1 1 d D U . . .
H21_16 H 0.333773 0.690307 0.053060 0.094 Uiso 1 1 calc R U . . .
C22_16 C 0.3939(2) 0.6376(3) 0.05980(14) 0.0642(14) Uani 1 1 d D U . . .
H22_16 H 0.389782 0.627046 0.080818 0.077 Uiso 1 1 calc R U . . .
C24_16 C 0.3494(3) 0.5803(5) 0.02060(18) 0.094(2) Uani 1 1 d D U . . .
C26_16 C 0.3179(4) 0.5500(6) 0.0379(2) 0.114(4) Uani 1 1 d D U . . .
H26A_16 H 0.287423 0.545915 0.023951 0.170 Uiso 1 1 calc R U . . .
H26B_16 H 0.329899 0.510211 0.044955 0.170 Uiso 1 1 calc R U . . .
H26C_16 H 0.316169 0.574479 0.055917 0.170 Uiso 1 1 calc R U . . .
C27_16 C 0.3498(5) 0.5507(7) -0.0094(2) 0.125(4) Uani 1 1 d D U . . .
H27A_16 H 0.318514 0.547243 -0.022230 0.188 Uiso 1 1 calc R U . . .
H27B_16 H 0.367880 0.574776 -0.020349 0.188 Uiso 1 1 calc R U . . .
H27C_16 H 0.363209 0.510605 -0.005240 0.188 Uiso 1 1 calc R U . . .
C28_16 C 0.3722(3) 0.7897(4) 0.0486(2) 0.0841(18) Uani 1 1 d D U . . .
H28A_16^a H 0.339720 0.801466 0.042027 0.101 Uiso 0.5 1 calc R U P D -1
H28B_16^a H 0.379718 0.781287 0.071172 0.101 Uiso 0.5 1 calc R U P D -1
H28A_16^b H 0.339268 0.798467 0.044840 0.101 Uiso 0.5 1 calc R U P E -2
H28B_16^b H 0.385039 0.784466 0.071207 0.101 Uiso 0.5 1 calc R U P E -2
O29_16^a O 0.3988(9) 0.8366(8) 0.0430(5) 0.087(4) Uani 0.5 1 d D U P F -1
Si30_16^a Si 0.3979(3) 0.8988(3) 0.06146(15) 0.1043(18) Uani 0.5 1 d D U P F -1
C31_16^a C 0.3512(9) 0.9489(12) 0.0399(6) 0.131(8) Uani 0.5 1 d D U P F -1
H31A_16^a H 0.351450 0.986320 0.051625 0.197 Uiso 0.5 1 calc R U P F -1
H31B_16^a H 0.355921 0.958082 0.019377 0.197 Uiso 0.5 1 calc R U P F -1
H31C_16^a H 0.321851 0.928744 0.037545 0.197 Uiso 0.5 1 calc R U P F -1
C32_16^a C 0.3910(10) 0.8911(12) 0.1021(5) 0.124(7) Uani 0.5 1 d D U P F -1
H32A_16^a H 0.390879 0.931006 0.111401 0.185 Uiso 0.5 1 calc R U P F -1
H32B_16^a H 0.362186 0.870704 0.101633 0.185 Uiso 0.5 1 calc R U P F -1
H32C_16^a H 0.416345 0.867529 0.114623 0.185 Uiso 0.5 1 calc R U P F -1
C33_16^a C 0.4510(8) 0.9382(11) 0.0591(6) 0.145(6) Uani 0.5 1 d D U P F -1
C34_16^a C 0.4433(15) 0.952(2) 0.0237(7) 0.216(15) Uani 0.5 1 d D U P F -1
H34A_16^a H 0.416692 0.978052 0.016895 0.324 Uiso 0.5 1 calc R U P F -1
H34B_16^a H 0.470248 0.971910 0.020069 0.324 Uiso 0.5 1 calc R U P F -1
H34C_16^a H 0.438031 0.914198 0.011953 0.324 Uiso 0.5 1 calc R U P F -1
C35_16^a C 0.4876(10) 0.9000(16) 0.0805(9) 0.173(10) Uani 0.5 1 d D U P F -1
H35A_16^a H 0.489159 0.860706 0.070935 0.259 Uiso 0.5 1 calc R U P F -1
H35B_16^a H 0.517145 0.920166 0.083874 0.259 Uiso 0.5 1 calc R U P F -1
H35C_16^a H 0.479897 0.894673 0.100521 0.259 Uiso 0.5 1 calc R U P F -1
C36_16^a C 0.4488(15) 1.0002(12) 0.0744(10) 0.189(14) Uani 0.5 1 d D U P F -1
H36A_16^a H 0.425347 1.024873 0.060674 0.284 Uiso 0.5 1 calc R U P F -1
H36B_16^a H 0.441128 0.994713 0.094371 0.284 Uiso 0.5 1 calc R U P F -1
H36C_16^a H 0.478376 1.020206 0.077724 0.284 Uiso 0.5 1 calc R U P F -1
Si30_16^b Si 0.4277(5) 0.8927(4) 0.0548(3) 0.165(4) Uani 0.5 1 d D U P F -2
O29_16^b O 0.3948(12) 0.8378(11) 0.0372(7) 0.118(8) Uani 0.5 1 d D U P F -2
C31_16^b C 0.4523(17) 0.8714(19) 0.0964(6) 0.226(17) Uani 0.5 1 d D U P F -2
H31D_16^b H 0.471914 0.903925 0.107013 0.340 Uiso 0.5 1 calc R U P F -2
H31E_16^b H 0.427570 0.864643 0.106585 0.340 Uiso 0.5 1 calc R U P F -2
H31F_16^b H 0.470278 0.834632 0.097287 0.340 Uiso 0.5 1 calc R U P F -2
C32_16^b C 0.3862(15) 0.9578(16) 0.0542(10) 0.202(14) Uani 0.5 1 d D U P F -2
H32D_16^b H 0.403051 0.992877 0.064299 0.303 Uiso 0.5 1 calc R U P F -2
H32E_16^b H 0.370979 0.967705 0.032563 0.303 Uiso 0.5 1 calc R U P F -2
H32F_16^b H 0.363442 0.945989 0.065273 0.303 Uiso 0.5 1 calc R U P F -2
C33_16^b C 0.4715(9) 0.9181(14) 0.0351(7) 0.183(9) Uani 0.5 1 d D U P F -2
C34_16^b C 0.5087(14) 0.869(2) 0.0402(14) 0.262(19) Uani 0.5 1 d D U P F -2
H34D_16^b H 0.519858 0.860384 0.062477 0.393 Uiso 0.5 1 calc R U P F -2
H34E_16^b H 0.495654 0.831795 0.029414 0.393 Uiso 0.5 1 calc R U P F -2
H34F_16^b H 0.534008 0.882180 0.031844 0.393 Uiso 0.5 1 calc R U P F -2
C35_16^b C 0.4553(18) 0.929(2) 0.0003(7) 0.211(15) Uani 0.5 1 d D U P F -2
H35D_16^b H 0.431734 0.960319 -0.003715 0.316 Uiso 0.5 1 calc R U P F -2
H35E_16^b H 0.481036 0.942315 -0.007748 0.316 Uiso 0.5 1 calc R U P F -2
H35F_16^b H 0.442682 0.891931 -0.010178 0.316 Uiso 0.5 1 calc R U P F -2
C36_16^b C 0.4951(18) 0.9748(18) 0.0526(11) 0.241(18) Uani 0.5 1 d D U P F -2
H36D_16^b H 0.505097 0.966288 0.074882 0.362 Uiso 0.5 1 calc R U P F -2
H36E_16^b H 0.521520 0.985462 0.044687 0.362 Uiso 0.5 1 calc R U P F -2
H36F_16^b H 0.473486 1.008359 0.049079 0.362 Uiso 0.5 1 calc R U P F -2
O41_21^a O 0.0744(2) 0.7063(4) 0.01478(19) 0.068(3) Uani 0.574(18) 1 d D U P G
1
O42_21^b O 0.2167(5) 0.6117(8) 0.0447(5) 0.128(9) Uani 0.426(18) 1 d D U P G 2
O49_21 O 0.1295(5) 0.8609(4) 0.0361(4) 0.274(9) Uani 1 1 d D U . . .
O50_21 O 0.0702(3) 0.8108(5) 0.03772(16) 0.164(4) Uani 1 1 d D U . . .
O52_21 O 0.0918(2) 0.5916(3) 0.00576(15) 0.0906(15) Uani 1 1 d D U . . .
O53_21 O 0.1334(5) 0.5558(4) 0.0471(3) 0.181(6) Uani 1 1 d D U . . .
O55_21 O 0.27638(18) 0.6702(4) 0.08776(14) 0.0957(17) Uani 1 1 d D U . . .
O56_21 O 0.2772(3) 0.7631(4) 0.0761(3) 0.143(3) Uani 1 1 d D U . . .
N48_21 N 0.1099(4) 0.8132(4) 0.0385(2) 0.141(4) Uani 1 1 d D U . . .
N51_21 N 0.1236(3) 0.5969(3) 0.0267(2) 0.107(3) Uani 1 1 d D U . . .
N54_21 N 0.2577(2) 0.7149(4) 0.07584(19) 0.0918(18) Uani 1 1 d D U . . .
C42_21 C 0.11474(19) 0.7056(3) 0.03079(13) 0.0583(12) Uani 1 1 d D U . . .
H42_21^b H 0.083233 0.703232 0.020698 0.070 Uiso 0.426(18) 1 calc R U P G 2
C43_21 C 0.1442(2) 0.6548(3) 0.03574(14) 0.0622(13) Uani 1 1 d D U . . .
C44_21 C 0.1903(2) 0.6562(3) 0.05013(17) 0.0722(15) Uani 1 1 d D U . . .
H44_21^a H 0.207965 0.620488 0.053406 0.087 Uiso 0.574(18) 1 calc R U P G 1
C45_21 C 0.2096(2) 0.7110(3) 0.05951(15) 0.0662(14) Uani 1 1 d D U . . .
C46_21 C 0.1839(3) 0.7642(3) 0.0541(2) 0.082(2) Uani 1 1 d D U . . .
H46_21 H 0.198114 0.802357 0.058360 0.098 Uiso 1 1 calc R U . . .
C47_21 C 0.1366(2) 0.7591(3) 0.04219(16) 0.0731(17) Uani 1 1 d D U . . .
O41_22 O 0.80404(15) 1.0428(2) 0.39467(10) 0.0635(10) Uani 1 1 d D U . . .
O49_22 O 0.84093(19) 1.1198(2) 0.44363(14) 0.0783(13) Uani 1 1 d D U . . .
O50_22 O 0.91058(15) 1.08707(19) 0.45745(10) 0.0628(10) Uani 1 1 d D U . . .
O52_22 O 0.75226(16) 0.9512(2) 0.36646(12) 0.0740(12) Uani 1 1 d D U . . .
O53_22 O 0.74891(18) 0.8713(3) 0.39254(14) 0.0857(15) Uani 1 1 d D U . . .
O55_22 O 0.86329(16) 0.82104(18) 0.48185(11) 0.0636(10) Uani 1 1 d D U . . .
O56_22 O 0.90860(15) 0.88876(19) 0.50685(10) 0.0616(9) Uani 1 1 d D U . . .
N48_22 N 0.86932(17) 1.0791(2) 0.44846(10) 0.0517(9) Uani 1 1 d D U . . .
N51_22 N 0.76570(17) 0.9208(2) 0.38942(13) 0.0629(12) Uani 1 1 d D U . . .
N54_22 N 0.87751(16) 0.87322(19) 0.48522(11) 0.0514(9) Uani 1 1 d D U . . .
C42_22 C 0.81759(17) 1.0055(2) 0.41499(12) 0.0498(10) Uani 1 1 d D U . . .
C43_22 C 0.80291(17) 0.9427(2) 0.41483(13) 0.0529(11) Uani 1 1 d D U . . .
C44_22 C 0.82157(17) 0.9009(2) 0.43723(13) 0.0504(10) Uani 1 1 d D U . . .
H44_22 H 0.810355 0.860929 0.435517 0.060 Uiso 1 1 calc R U . . .
C45_22 C 0.85660(17) 0.9174(2) 0.46215(12) 0.0468(10) Uani 1 1 d D U . . .
C46_22 C 0.87299(17) 0.9765(2) 0.46552(12) 0.0447(9) Uani 1 1 d D U . . .
H46_22 H 0.897455 0.987545 0.482557 0.054 Uiso 1 1 calc R U . . .
C47_22 C 0.85289(16) 1.0176(2) 0.44373(11) 0.0436(9) Uani 1 1 d D U . . .
C61_31 C 0.5060(5) 0.7468(12) 0.3952(5) 0.188(10) Uani 0.75 1 d D U P . .
H61A_31 H 0.486737 0.713336 0.398508 0.282 Uiso 0.75 1 calc R U P . .
H61B_31 H 0.492758 0.784731 0.399894 0.282 Uiso 0.75 1 calc R U P . .
H61C_31 H 0.507760 0.746972 0.373438 0.282 Uiso 0.75 1 calc R U P . .
C62_31 C 0.5533(5) 0.7396(8) 0.4163(4) 0.154(6) Uani 0.75 1 d D U P . .
H62A_31 H 0.565993 0.700667 0.411732 0.185 Uiso 0.75 1 calc R U P . .
H62B_31 H 0.551010 0.738380 0.438156 0.185 Uiso 0.75 1 calc R U P . .
C63_31 C 0.5862(5) 0.7894(8) 0.4130(4) 0.147(5) Uani 0.75 1 d D U P . .
H63A_31 H 0.588704 0.790535 0.391244 0.176 Uiso 0.75 1 calc R U P . .
H63B_31 H 0.573607 0.828359 0.417621 0.176 Uiso 0.75 1 calc R U P . .
C64_31 C 0.6333(4) 0.7813(8) 0.4345(4) 0.149(6) Uani 0.75 1 d D U P . .
H64A_31 H 0.630555 0.781667 0.456222 0.179 Uiso 0.75 1 calc R U P . .
H64B_31 H 0.644889 0.741294 0.430502 0.179 Uiso 0.75 1 calc R U P . .
C65_31 C 0.6678(6) 0.8281(9) 0.4312(5) 0.169(7) Uani 0.75 1 d D U P . .
H65A_31 H 0.654276 0.868337 0.431742 0.203 Uiso 0.75 1 calc R U P . .
H65B_31 H 0.674430 0.823257 0.410565 0.203 Uiso 0.75 1 calc R U P . .
C66_31 C 0.7123(6) 0.8251(13) 0.4560(5) 0.182(9) Uani 0.75 1 d D U P . .
H66A_31 H 0.732813 0.856678 0.452322 0.273 Uiso 0.75 1 calc R U P . .
H66B_31 H 0.706302 0.830939 0.476526 0.273 Uiso 0.75 1 calc R U P . .
H66C_31 H 0.726488 0.785787 0.455315 0.273 Uiso 0.75 1 calc R U P . .
C61_32^a C 0.7793(8) 1.0698(12) 0.6404(4) 0.226(19) Uani 0.6 1 d D U P H 1
H61A_32^a H 0.799169 1.100067 0.652948 0.339 Uiso 0.6 1 calc DR U P H 1
H61B_32^a H 0.748168 1.085434 0.633862 0.339 Uiso 0.6 1 calc R U P H 1
H61C_32^a H 0.779557 1.033350 0.652833 0.339 Uiso 0.6 1 calc R U P H 1
C62_32^a C 0.7962(6) 1.0552(8) 0.6122(4) 0.130(6) Uani 0.6 1 d D U P H 1
H62A_32^a H 0.827961 1.040485 0.619100 0.156 Uiso 0.6 1 calc R U P H 1
H62B_32^a H 0.796620 1.092491 0.600158 0.156 Uiso 0.6 1 calc R U P H 1
C63_32^a C 0.7679(5) 1.0084(7) 0.5908(3) 0.113(5) Uani 0.6 1 d D U P H 1
H63A_32^a H 0.766887 0.971001 0.602699 0.135 Uiso 0.6 1 calc R U P H 1
H63B_32^a H 0.736338 1.023256 0.583122 0.135 Uiso 0.6 1 calc R U P H 1
C64_32^a C 0.7878(4) 0.9949(6) 0.5634(3) 0.089(3) Uani 0.6 1 d D U P H 1
H64A_32^a H 0.819175 0.979432 0.571288 0.106 Uiso 0.6 1 calc R U P H 1
H64B_32^a H 0.789685 1.032716 0.552076 0.106 Uiso 0.6 1 calc R U P H 1
C65_32^a C 0.7603(5) 0.9493(7) 0.5406(3) 0.110(4) Uani 0.6 1 d D U P H 1
H65A_32^a H 0.757569 0.911750 0.551862 0.132 Uiso 0.6 1 calc R U P H 1
H65B_32^a H 0.729289 0.965269 0.531904 0.132 Uiso 0.6 1 calc R U P H 1
C66_32^a C 0.7823(6) 0.9355(11) 0.5141(3) 0.129(8) Uani 0.6 1 d D U P H 1
H66A_32^a H 0.763621 0.906164 0.500036 0.194 Uiso 0.6 1 calc R U P H 1
H66B_32^a H 0.784546 0.972468 0.502601 0.194 Uiso 0.6 1 calc R U P H 1
H66C_32^a H 0.812818 0.918962 0.522555 0.194 Uiso 0.6 1 calc R U P H 1
C61_33 C 0.1798(6) 0.4843(6) 0.1165(5) 0.166(6) Uani 1 1 d D U . . .
H61A_33 H 0.166613 0.516744 0.102126 0.248 Uiso 1 1 calc R U . . .
H61B_33 H 0.171915 0.490380 0.136376 0.248 Uiso 1 1 calc R U . . .
H61C_33 H 0.212953 0.484369 0.119844 0.248 Uiso 1 1 calc R U . . .
C62_33 C 0.1609(9) 0.4247(6) 0.1027(5) 0.245(13) Uani 1 1 d D U . . .
H62A_33 H 0.168300 0.419623 0.082378 0.294 Uiso 1 1 calc R U . . .
H62B_33 H 0.127319 0.425626 0.098887 0.294 Uiso 1 1 calc R U . . .
C63_33 C 0.1790(5) 0.3710(6) 0.1231(5) 0.208(9) Uani 1 1 d D U . . .
H63A_33 H 0.212352 0.368792 0.125694 0.249 Uiso 1 1 calc R U . . .
H63B_33 H 0.173561 0.377718 0.143869 0.249 Uiso 1 1 calc R U . . .
C64_33 C 0.1586(6) 0.3113(6) 0.1111(5) 0.194(8) Uani 1 1 d D U . . .
H64A_33 H 0.159782 0.307811 0.089037 0.233 Uiso 1 1 calc R U . . .
H64B_33 H 0.126088 0.311867 0.111343 0.233 Uiso 1 1 calc R U . . .
C65_33 C 0.1798(7) 0.2552(6) 0.1278(5) 0.208(9) Uani 1 1 d D U . . .
H65A_33 H 0.177960 0.257413 0.149728 0.250 Uiso 1 1 calc R U . . .
H65B_33 H 0.212382 0.254036 0.127767 0.250 Uiso 1 1 calc R U . . .
C66_33 C 0.1573(7) 0.1971(6) 0.1136(6) 0.198(9) Uani 1 1 d D U . . .
H66A_33 H 0.172755 0.162822 0.125640 0.297 Uiso 1 1 calc DR U . . .
H66B_33 H 0.125171 0.197172 0.114050 0.297 Uiso 1 1 calc R U . . .
H66C_33 H 0.159640 0.193790 0.092058 0.297 Uiso 1 1 calc R U . . .
C61_34^a C 0.4157(11) 1.1409(9) 0.2520(5) 0.220(14) Uani 0.75 1 d D U P I 1
H61A_34^a H 0.391885 1.151003 0.262605 0.330 Uiso 0.75 1 calc R U P I 1
H61B_34^a H 0.444585 1.134525 0.267536 0.330 Uiso 0.75 1 calc R U P I 1
H61C_34^a H 0.419074 1.173853 0.238181 0.330 Uiso 0.75 1 calc R U P I 1
C62_34^a C 0.4026(7) 1.0844(10) 0.2333(5) 0.203(11) Uani 0.75 1 d D U P I 1
H62A_34^a H 0.372806 1.091294 0.218336 0.243 Uiso 0.75 1 calc R U P I 1
H62B_34^a H 0.398224 1.052108 0.247585 0.243 Uiso 0.75 1 calc R U P I 1
C63_34^a C 0.4357(7) 1.0617(8) 0.2152(4) 0.214(11) Uani 0.75 1 d D U P I 1
H63A_34^a H 0.442115 1.094123 0.201603 0.257 Uiso 0.75 1 calc R U P I 1
H63B_34^a H 0.464810 1.050287 0.229845 0.257 Uiso 0.75 1 calc R U P I 1
C64_34^a C 0.4161(6) 1.0077(8) 0.1954(4) 0.176(8) Uani 0.75 1 d D U P I 1
H64A_34^a H 0.395790 0.985951 0.205986 0.212 Uiso 0.75 1 calc R U P I 1
H64B_34^a H 0.396950 1.022560 0.175317 0.212 Uiso 0.75 1 calc R U P I 1
C65_34^a C 0.4500(7) 0.9633(7) 0.1885(5) 0.168(7) Uani 0.75 1 d D U P I 1
H65A_34^a H 0.432850 0.928494 0.177591 0.202 Uiso 0.75 1 calc R U P I 1
H65B_34^a H 0.469079 0.948503 0.208548 0.202 Uiso 0.75 1 calc R U P I 1
C66_34^a C 0.4818(5) 0.9854(7) 0.1691(3) 0.112(4) Uani 0.75 1 d D U P I 1
H66A_34^a H 0.501983 0.952637 0.166277 0.167 Uiso 0.75 1 calc R U P I 1
H66B_34^a H 0.463735 0.998841 0.148705 0.167 Uiso 0.75 1 calc R U P I 1
H66C_34^a H 0.500112 1.018932 0.179788 0.167 Uiso 0.75 1 calc R U P I 1
C61_35^a C 0.6568(9) 0.6096(15) 0.2834(8) 0.30(2) Uani 0.75 1 d D U P J 1
H61A_35^a H 0.686100 0.610187 0.277779 0.457 Uiso 0.75 1 calc R U P J 1
H61B_35^a H 0.643302 0.649781 0.280659 0.457 Uiso 0.75 1 calc R U P J 1
H61C_35^a H 0.661667 0.597255 0.305172 0.457 Uiso 0.75 1 calc R U P J 1
C62_35^a C 0.6250(9) 0.5654(15) 0.2626(7) 0.289(18) Uani 0.75 1 d D U P J 1
H62A_35^a H 0.620988 0.577657 0.240667 0.346 Uiso 0.75 1 calc R U P J 1
H62B_35^a H 0.639330 0.525197 0.265150 0.346 Uiso 0.75 1 calc R U P J 1
C63_35^a C 0.5784(9) 0.5608(12) 0.2693(6) 0.233(13) Uani 0.75 1 d D U P J 1
H63A_35^a H 0.582476 0.550971 0.291609 0.280 Uiso 0.75 1 calc R U P J 1
H63B_35^a H 0.563312 0.600516 0.265614 0.280 Uiso 0.75 1 calc R U P J 1
C64_35^a C 0.5472(10) 0.5143(13) 0.2500(6) 0.275(15) Uani 0.75 1 d D U P J 1
H64A_35^a H 0.560335 0.474008 0.255876 0.330 Uiso 0.75 1 calc R U P J 1
H64B_35^a H 0.546659 0.520767 0.227821 0.330 Uiso 0.75 1 calc R U P J 1
C65_35^a C 0.4986(10) 0.5149(15) 0.2533(8) 0.280(15) Uani 0.75 1 d D U P J 1
H65A_35^a H 0.486024 0.555844 0.248761 0.336 Uiso 0.75 1 calc R U P J 1
H65B_35^a H 0.498798 0.505253 0.275053 0.336 Uiso 0.75 1 calc R U P J 1
C66_35^a C 0.4677(12) 0.4707(17) 0.2318(8) 0.33(2) Uani 0.75 1 d D U P J 1
H66A_35^a H 0.436909 0.473207 0.235013 0.494 Uiso 0.75 1 calc R U P J 1
H66B_35^a H 0.466708 0.480519 0.210136 0.494 Uiso 0.75 1 calc R U P J 1
H66C_35^a H 0.479492 0.429889 0.236450 0.494 Uiso 0.75 1 calc R U P J 1
C61_37^a C 0.2859(10) 0.4850(8) 0.1945(4) 0.190(10) Uani 0.75 1 d D U P K 1
H61A_37^a H 0.274210 0.525516 0.196342 0.285 Uiso 0.75 1 calc R U P K 1
H61B_37^a H 0.308711 0.486589 0.182295 0.285 Uiso 0.75 1 calc R U P K 1
H61C_37^a H 0.260711 0.458849 0.184009 0.285 Uiso 0.75 1 calc R U P K 1
C62_37^a C 0.3074(12) 0.4605(9) 0.2265(5) 0.263(16) Uani 0.75 1 d D U P K 1
H62A_37^a H 0.332033 0.488159 0.237009 0.316 Uiso 0.75 1 calc R U P K 1
H62B_37^a H 0.284165 0.460495 0.238717 0.316 Uiso 0.75 1 calc R U P K 1
C63_37^a C 0.3271(11) 0.3980(9) 0.2275(5) 0.285(17) Uani 0.75 1 d D U P K 1
H63A_37^a H 0.349349 0.397434 0.214594 0.342 Uiso 0.75 1 calc R U P K 1
H63B_37^a H 0.302216 0.369937 0.218016 0.342 Uiso 0.75 1 calc R U P K 1
C64_37^a C 0.3505(14) 0.3750(11) 0.2597(6) 0.36(2) Uani 0.75 1 d D U P K 1
H64A_37^a H 0.328686 0.376648 0.272988 0.438 Uiso 0.75 1 calc R U P K 1
H64B_37^a H 0.376255 0.401957 0.269032 0.438 Uiso 0.75 1 calc R U P K 1
C65_37^a C 0.368(2) 0.3111(14) 0.2599(8) 0.42(3) Uani 0.75 1 d D U P K 1
H65A_37^a H 0.344250 0.285729 0.246819 0.509 Uiso 0.75 1 calc R U P K 1
H65B_37^a H 0.394571 0.311123 0.250299 0.509 Uiso 0.75 1 calc R U P K 1
C66_37^a C 0.3834(17) 0.2832(15) 0.2921(9) 0.45(4) Uani 0.75 1 d D U P K 1
H66A_37^a H 0.394405 0.242351 0.290352 0.676 Uiso 0.75 1 calc R U P K 1
H66B_37^a H 0.407868 0.307406 0.305078 0.676 Uiso 0.75 1 calc R U P K 1
H66C_37^a H 0.357477 0.281977 0.301593 0.676 Uiso 0.75 1 calc R U P K 1
C61_38^a C 0.6398(8) 1.0858(18) 0.5191(7) 0.29(2) Uani 0.8 1 d D U P L 1
H61A_38^a H 0.609251 1.096445 0.521084 0.438 Uiso 0.8 1 calc R U P L 1
H61B_38^a H 0.637199 1.059111 0.501217 0.438 Uiso 0.8 1 calc R U P L 1
H61C_38^a H 0.656525 1.065417 0.538067 0.438 Uiso 0.8 1 calc R U P L 1
C62_38^a C 0.6651(8) 1.1426(16) 0.5144(9) 0.311(19) Uani 0.8 1 d D U P L 1
H62A_38^a H 0.647435 1.163366 0.495481 0.373 Uiso 0.8 1 calc R U P L 1
H62B_38^a H 0.666733 1.169662 0.532276 0.373 Uiso 0.8 1 calc R U P L 1
C63_38^a C 0.7129(7) 1.1317(14) 0.5110(6) 0.279(16) Uani 0.8 1 d D U P L 1
H63A_38^a H 0.711376 1.102134 0.494108 0.335 Uiso 0.8 1 calc R U P L 1
H63B_38^a H 0.731067 1.113457 0.530491 0.335 Uiso 0.8 1 calc R U P L 1
C64_38^a C 0.7380(7) 1.1869(13) 0.5040(7) 0.268(15) Uani 0.8 1 d D U P L 1
H64A_38^a H 0.720798 1.204218 0.483920 0.321 Uiso 0.8 1 calc R U P L 1
H64B_38^a H 0.738603 1.217308 0.520326 0.321 Uiso 0.8 1 calc R U P L 1
C65_38^a C 0.7864(8) 1.1750(14) 0.5021(8) 0.286(17) Uani 0.8 1 d D U P L 1
H65A_38^a H 0.785536 1.151699 0.482965 0.344 Uiso 0.8 1 calc R U P L 1
H65B_38^a H 0.801697 1.149886 0.520065 0.344 Uiso 0.8 1 calc R U P L 1
C66_38^a C 0.8149(8) 1.2311(16) 0.5018(4) 0.246(16) Uani 0.8 1 d D U P L 1
H66A_38^a H 0.845621 1.219564 0.500598 0.369 Uiso 0.8 1 calc R U P L 1
H66B_38^a H 0.800678 1.255892 0.483783 0.369 Uiso 0.8 1 calc R U P L 1
H66C_38^a H 0.816867 1.254076 0.520949 0.369 Uiso 0.8 1 calc R U P L 1
C61_39^a C 0.623(3) 1.296(4) 0.1405(10) 0.25(5) Uiso 0.25 1 d D U P M -1
H61D_39^a H 0.628563 1.263288 0.155817 0.373 Uiso 0.25 1 calc R U P M -1
H61E_39^a H 0.650570 1.318824 0.141936 0.373 Uiso 0.25 1 calc R U P M -1
H61F_39^a H 0.599079 1.322533 0.144835 0.373 Uiso 0.25 1 calc R U P M -1
C62_39^a C 0.606(3) 1.270(3) 0.1081(10) 0.18(3) Uiso 0.25 1 d D U P M -1
H62C_39^a H 0.578245 1.245931 0.107158 0.214 Uiso 0.25 1 calc R U P M -1
H62D_39^a H 0.629655 1.242227 0.104264 0.214 Uiso 0.25 1 calc R U P M -1
C63_39^a C 0.596(2) 1.316(2) 0.0823(9) 0.21(3) Uiso 0.25 1 d D U P M -1
H63C_39^a H 0.623445 1.340042 0.083008 0.249 Uiso 0.25 1 calc R U P M -1
H63D_39^a H 0.572193 1.344359 0.086198 0.249 Uiso 0.25 1 calc R U P M -1
C64_39^a C 0.579(2) 1.290(2) 0.0498(10) 0.20(3) Uiso 0.25 1 d D U P M -1
H64C_39^a H 0.601803 1.261995 0.045946 0.244 Uiso 0.25 1 calc R U P M -1
H64D_39^a H 0.550526 1.266663 0.049060 0.244 Uiso 0.25 1 calc R U P M -1
C65_39^a C 0.568(2) 1.337(2) 0.0241(10) 0.132(16) Uiso 0.25 1 d D U P M -1
H65C_39^a H 0.543932 1.363568 0.027430 0.158 Uiso 0.25 1 calc R U P M -1
H65D_39^a H 0.595851 1.361474 0.025563 0.158 Uiso 0.25 1 calc R U P M -1
C66_39^a C 0.553(3) 1.311(3) -0.0085(9) 0.24(5) Uiso 0.25 1 d D U P M -1
H66D_39^a H 0.547530 1.343647 -0.023740 0.357 Uiso 0.25 1 calc R U P M -1
H66E_39^a H 0.577658 1.285066 -0.012410 0.357 Uiso 0.25 1 calc R U P M -1
H66F_39^a H 0.525650 1.287163 -0.010540 0.357 Uiso 0.25 1 calc R U P M -1
C61_40^a C 0.615(2) 1.056(3) 0.1725(12) 0.140(18) Uiso 0.25 1 d D U P N -1
H61A_40^a H 0.608393 1.075113 0.190774 0.210 Uiso 0.25 1 calc R U P N -1
H61B_40^a H 0.600340 1.016661 0.169135 0.210 Uiso 0.25 1 calc R U P N -1
H61C_40^a H 0.647994 1.051415 0.175800 0.210 Uiso 0.25 1 calc R U P N -1
C62_40^a C 0.597(4) 1.095(4) 0.1441(13) 0.28(5) Uiso 0.25 1 d D U P N -1
H62A_40^a H 0.563557 1.100732 0.141227 0.339 Uiso 0.25 1 calc R U P N -1
H62B_40^a H 0.611159 1.135448 0.147886 0.339 Uiso 0.25 1 calc R U P N -1
C63_40^a C 0.605(3) 1.070(3) 0.1143(12) 0.32(5) Uiso 0.25 1 d D U P N -1
H63A_40^a H 0.590906 1.029804 0.110518 0.383 Uiso 0.25 1 calc R U P N -1
H63B_40^a H 0.638442 1.064606 0.117139 0.383 Uiso 0.25 1 calc R U P N -1
C64_40^a C 0.587(4) 1.109(4) 0.0856(13) 0.30(4) Uiso 0.25 1 d D U P N -1
H64A_40^a H 0.600889 1.149111 0.089485 0.361 Uiso 0.25 1 calc R U P N -1
H64B_40^a H 0.553748 1.113226 0.082395 0.361 Uiso 0.25 1 calc R U P N -1
C65_40^a C 0.597(4) 1.083(5) 0.0562(13) 0.31(5) Uiso 0.25 1 d D U P N -1
H65A_40^a H 0.630223 1.080333 0.059184 0.372 Uiso 0.25 1 calc R U P N -1
H65B_40^a H 0.584300 1.041983 0.052977 0.372 Uiso 0.25 1 calc R U P N -1
C66_40^a C 0.577(4) 1.120(6) 0.0271(13) 0.29(5) Uiso 0.25 1 d D U P N -1
H66A_40^a H 0.584834 1.100554 0.009169 0.438 Uiso 0.25 1 calc R U P N -1
H66B_40^a H 0.543962 1.121970 0.023489 0.438 Uiso 0.25 1 calc R U P N -1
H66C_40^a H 0.589958 1.160381 0.029706 0.438 Uiso 0.25 1 calc R U P N -1
C61_40^b C 0.522(2) 1.141(5) 0.046(2) 0.23(4) Uiso 0.25 1 d D U P O -2
H61D_40^b H 0.515752 1.124940 0.064687 0.344 Uiso 0.25 1 calc R U P O -2
H61E_40^b H 0.519886 1.185062 0.045854 0.344 Uiso 0.25 1 calc R U P O -2
H61F_40^b H 0.498685 1.125710 0.027547 0.344 Uiso 0.25 1 calc R U P O -2
C62_40^b C 0.569(3) 1.122(5) 0.0432(19) 0.31(4) Uiso 0.25 1 d D U P O -2
H62C_40^b H 0.570253 1.077723 0.043460 0.371 Uiso 0.25 1 calc R U P O -2
H62D_40^b H 0.591423 1.136989 0.061741 0.371 Uiso 0.25 1 calc R U P O -2
C63_40^b C 0.5816(19) 1.145(4) 0.0142(15) 0.29(4) Uiso 0.25 1 d D U P O -2
H63C_40^b H 0.559290 1.129244 -0.004406 0.351 Uiso 0.25 1 calc R U P O -2
H63D_40^b H 0.579585 1.189139 0.013682 0.351 Uiso 0.25 1 calc R U P O -2
C64_40^b C 0.6292(19) 1.126(4) 0.0126(14) 0.26(4) Uiso 0.25 1 d D U P O -2
H64C_40^b H 0.651287 1.141565 0.031316 0.316 Uiso 0.25 1 calc R U P O -2
H64D_40^b H 0.630993 1.081843 0.013145 0.316 Uiso 0.25 1 calc R U P O -2
C65_40^b C 0.643(2) 1.148(4) -0.0160(15) 0.19(3) Uiso 0.25 1 d D U P O -2
H65C_40^b H 0.643766 1.192727 -0.015812 0.228 Uiso 0.25 1 calc R U P O -2
H65D_40^b H 0.619940 1.135472 -0.034839 0.228 Uiso 0.25 1 calc R U P O -2
C66_40^b C 0.690(2) 1.125(4) -0.0181(17) 0.17(3) Uiso 0.25 1 d D U P O -2
H66D_40^b H 0.696653 1.140782 -0.036932 0.259 Uiso 0.25 1 calc R U P O -2
H66E_40^b H 0.712836 1.138410 0.000226 0.259 Uiso 0.25 1 calc R U P O -2
H66F_40^b H 0.688993 1.081116 -0.018814 0.259 Uiso 0.25 1 calc R U P O -2
Cl72_41 Cl 0.2347(3) 0.7394(3) -0.01224(15) 0.194(2) Uani 1 1 d D U . . .
Cl73_41 Cl 0.25922(16) 0.6684(5) -0.06177(12) 0.221(3) Uani 1 1 d D U . . .
C71_41 C 0.2347(5) 0.6687(8) -0.0294(3) 0.158(5) Uani 1 1 d D U . . .
H71A_41 H 0.202951 0.654067 -0.036245 0.189 Uiso 1 1 calc R U . . .
H71B_41 H 0.251795 0.640292 -0.013576 0.189 Uiso 1 1 calc R U . . .
Cl72_42 Cl 0.84688(16) 0.44726(19) 0.42556(10) 0.1482(14) Uani 1 1 d D U . . .
Cl73_42 Cl 0.83034(14) 0.4597(3) 0.48766(13) 0.182(2) Uani 1 1 d D U . . .
C71_42 C 0.8683(3) 0.4643(4) 0.4636(2) 0.095(2) Uani 1 1 d D U . . .
H71A_42 H 0.880464 0.505743 0.464909 0.114 Uiso 1 1 calc R U . . .
H71B_42 H 0.894212 0.437151 0.472092 0.114 Uiso 1 1 calc R U . . .
Cl72_44 Cl 0.50201(12) 0.6381(2) 0.31482(12) 0.1231(14) Uani 0.75 1 d D U P . .
Cl73_44 Cl 0.58881(12) 0.7002(2) 0.33461(10) 0.1229(14) Uani 0.75 1 d D U P . .
C71_44 C 0.5359(3) 0.6957(5) 0.3071(3) 0.080(3) Uani 0.75 1 d D U P . .
H71A_44 H 0.519593 0.734261 0.306777 0.096 Uiso 0.75 1 calc R U P . .
H71B_44 H 0.541207 0.689482 0.286189 0.096 Uiso 0.75 1 calc R U P . .
C71_45 C -0.1302(5) 0.1558(9) 0.2666(4) 0.238(10) Uani 0.5 1 d D U P . .
H71A_45 H -0.153253 0.123382 0.262881 0.286 Uiso 0.5 1 calc R U P . .
H71B_45 H -0.116604 0.158173 0.289289 0.286 Uiso 0.5 1 calc DR U P . .
Cl72_45 Cl -0.1569(4) 0.2236(6) 0.2538(2) 0.259(8) Uani 0.5 1 d D U P . .
Cl73_45 Cl -0.0876(4) 0.1375(11) 0.2479(3) 0.379(14) Uani 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1_1_$3 2.646(4) 2_556 ?
K1 O1_1 2.646(4) . ?
K1 O1_3_$3 2.656(4) 2_556 ?
K1 O1_3 2.656(4) . ?
K1 O1_4 2.733(4) . ?
K1 O1_4_$3 2.733(4) 2_556 ?
K1 O1_2_$3 2.735(3) 2_556 ?
K1 O1_2 2.735(3) . ?
K2 O1_8 2.673(5) . ?
K2 O1_8_$4 2.673(5) 2 ?
K2 O1_7_$4 2.674(5) 2 ?
K2 O1_7 2.674(5) . ?
K2 O1_6 2.731(5) . ?
K2 O1_6_$4 2.731(5) 2 ?
K2 O1_5 2.771(5) . ?
K2 O1_5_$4 2.771(5) 2 ?
K3 O1_13 2.601(4) . ?
K3 O1_14 2.626(4) . ?
K3 O1_11 2.674(4) . ?
K3 O1_16 2.712(4) . ?
K3 O1_10 2.721(4) . ?
K3 O1_12 2.757(4) . ?
K3 O1_9 2.782(5) . ?
K3 O1_15 2.887(5) . ?
K3 C2_14 3.511(6) . ?
K3 C2_13 3.516(6) . ?
Si30_1 O29_1 1.659(4) . ?
Si30_1 C32_1 1.855(8) . ?
Si30_1 C31_1 1.861(8) . ?
Si30_1 C33_1 1.881(7) . ?
O1_1 C2_1 1.246(6) . ?
O19_1 C18_1 1.414(6) . ?
O19_1 C20_1 1.430(6) . ?
O23_1 C22_1 1.420(5) . ?
O23_1 C24_1 1.432(7) . ?
O25_1 C24_1 1.417(8) . ?
O25_1 C21_1 1.418(6) . ?
O29_1 C28_1 1.413(7) . ?
N3_1 C4_1 1.385(6) . ?
N3_1 C2_1 1.387(6) . ?
N3_1 H3_1 0.8800 . ?
N5_1 C4_1 1.332(6) . ?
N5_1 C6_1 1.351(7) . ?
N8_1 C9_1 1.322(6) . ?
N8_1 C7_1 1.373(6) . ?
N10_1 C6_1 1.367(6) . ?
N10_1 C9_1 1.395(6) . ?
N10_1 C18_1 1.474(6) . ?
N11_1 C4_1 1.327(7) . ?
N11_1 H11A_1 0.8800 . ?
N11_1 H11B_1 0.8800 . ?
C2_1 C7_1 1.418(7) . ?
C6_1 C7_1 1.387(6) . ?
C9_1 C12_1 1.472(7) . ?
C12_1 C13_1 1.383(7) . ?
C12_1 C17_1 1.402(7) . ?
C13_1 C14_1 1.393(8) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.396(8) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.376(8) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.400(8) . ?
C16_1 H16_1 0.9500 . ?
C17_1 H17_1 0.9500 . ?
C18_1 C22_1 1.546(6) . ?
C18_1 H18_1 1.0000 . ?
C20_1 C28_1 1.528(7) . ?
C20_1 C21_1 1.537(7) . ?
C20_1 H20_1 1.0000 . ?
C21_1 C22_1 1.534(7) . ?
C21_1 H21_1 1.0000 . ?
C22_1 H22_1 1.0000 . ?
C24_1 C27_1 1.499(8) . ?
C24_1 C26_1 1.523(8) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 C36_1 1.535(12) . ?
C33_1 C34_1 1.543(11) . ?
C33_1 C35_1 1.559(13) . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
O1_2 C2_2 1.245(6) . ?
O19_2 C18_2 1.422(8) . ?
O19_2 C20_2 1.450(8) . ?
O23_2 C22_2 1.416(7) . ?
O23_2 C24_2 1.440(7) . ?
O25_2 C24_2 1.395(10) . ?
O25_2 C21_2 1.417(7) . ?
N3_2 C4_2 1.367(6) . ?
N3_2 C2_2 1.400(6) . ?
N3_2 H3_2 0.8800 . ?
N5_2 C4_2 1.323(6) . ?
N5_2 C6_2 1.355(6) . ?
N8_2 C9_2 1.311(6) . ?
N8_2 C7_2 1.376(6) . ?
N10_2 C6_2 1.386(6) . ?
N10_2 C9_2 1.387(6) . ?
N10_2 C18_2 1.469(6) . ?
N11_2 C4_2 1.346(6) . ?
N11_2 H11A_2 0.8800 . ?
N11_2 H11B_2 0.8800 . ?
C2_2 C7_2 1.419(6) . ?
C6_2 C7_2 1.370(7) . ?
C9_2 C12_2 1.475(6) . ?
C12_2 C13_2 1.378(8) . ?
C12_2 C17_2 1.403(7) . ?
C13_2 C14_2 1.386(7) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.385(9) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.359(10) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.405(8) . ?
C16_2 H16_2 0.9500 . ?
C17_2 H17_2 0.9500 . ?
C18_2 C22_2 1.521(7) . ?
C18_2 H18_2 1.0000 . ?
C20_2 C28_2 1.499(12) . ?
C20_2 C21_2 1.538(9) . ?
C20_2 H20_2 1.0000 . ?
C21_2 C22_2 1.551(9) . ?
C21_2 H21_2 1.0000 . ?
C22_2 H22_2 1.0000 . ?
C24_2 C27_2 1.498(8) . ?
C24_2 C26_2 1.553(10) . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 O29_2^a 1.435(10) . ?
C28_2 O29_2^b 1.499(17) . ?
C28_2 H28A_2^a 0.9900 . ?
C28_2 H28B_2^a 0.9900 . ?
C28_2 H28A_2^b 0.9900 . ?
C28_2 H28B_2^b 0.9900 . ?
Si30_2^a O29_2^a 1.642(9) . ?
Si30_2^a C31_2^a 1.843(12) . ?
Si30_2^a C33_2^a 1.867(13) . ?
Si30_2^a C32_2^a 1.900(13) . ?
C31_2^a H31A_2^a 0.9800 . ?
C31_2^a H31B_2^a 0.9800 . ?
C31_2^a H31C_2^a 0.9800 . ?
C32_2^a H32A_2^a 0.9800 . ?
C32_2^a H32B_2^a 0.9800 . ?
C32_2^a H32C_2^a 0.9800 . ?
C33_2^a C34_2^a 1.512(18) . ?
C33_2^a C36_2^a 1.528(19) . ?
C33_2^a C35_2^a 1.535(18) . ?
C34_2^a H34A_2^a 0.9800 . ?
C34_2^a H34B_2^a 0.9800 . ?
C34_2^a H34C_2^a 0.9800 . ?
C35_2^a H35A_2^a 0.9800 . ?
C35_2^a H35B_2^a 0.9800 . ?
C35_2^a H35C_2^a 0.9800 . ?
C36_2^a H36A_2^a 0.9800 . ?
C36_2^a H36B_2^a 0.9800 . ?
C36_2^a H36C_2^a 0.9800 . ?
Si30_2^b O29_2^b 1.65(2) . ?
Si30_2^b C31_2^b 1.85(2) . ?
Si30_2^b C32_2^b 1.88(2) . ?
Si30_2^b C33_2^b 1.90(2) . ?
C31_2^b H31D_2^b 0.9800 . ?
C31_2^b H31E_2^b 0.9800 . ?
C31_2^b H31F_2^b 0.9800 . ?
C32_2^b H32D_2^b 0.9800 . ?
C32_2^b H32E_2^b 0.9800 . ?
C32_2^b H32F_2^b 0.9800 . ?
C33_2^b C36_2^b 1.53(2) . ?
C33_2^b C35_2^b 1.56(2) . ?
C33_2^b C34_2^b 1.57(2) . ?
C34_2^b H34D_2^b 0.9800 . ?
C34_2^b H34E_2^b 0.9800 . ?
C34_2^b H34F_2^b 0.9800 . ?
C35_2^b H35D_2^b 0.9800 . ?
C35_2^b H35E_2^b 0.9800 . ?
C35_2^b H35F_2^b 0.9800 . ?
C36_2^b H36D_2^b 0.9800 . ?
C36_2^b H36E_2^b 0.9800 . ?
C36_2^b H36F_2^b 0.9800 . ?
O1_3 C2_3 1.220(6) . ?
O19_3 C18_3 1.414(7) . ?
O19_3 C20_3 1.442(7) . ?
O23_3 C22_3 1.404(8) . ?
O23_3 C24_3 1.435(7) . ?
O25_3 C24_3 1.365(10) . ?
O25_3 C21_3 1.390(9) . ?
N3_3 C4_3 1.371(7) . ?
N3_3 C2_3 1.406(6) . ?
N3_3 H3_3 0.8800 . ?
N5_3 C4_3 1.326(7) . ?
N5_3 C6_3 1.352(6) . ?
N8_3 C9_3 1.322(6) . ?
N8_3 C7_3 1.392(6) . ?
N10_3 C6_3 1.387(6) . ?
N10_3 C9_3 1.389(6) . ?
N10_3 C18_3 1.463(6) . ?
N11_3 C4_3 1.333(7) . ?
N11_3 H11A_3 0.8800 . ?
N11_3 H11B_3 0.8800 . ?
C2_3 C7_3 1.412(7) . ?
C6_3 C7_3 1.372(7) . ?
C9_3 C12_3 1.477(6) . ?
C12_3 C17_3 1.390(8) . ?
C12_3 C13_3 1.405(8) . ?
C13_3 C14_3 1.395(8) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.375(10) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.376(10) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.388(7) . ?
C16_3 H16_3 0.9500 . ?
C17_3 H17_3 0.9500 . ?
C18_3 C22_3 1.537(8) . ?
C18_3 H18_3 1.0000 . ?
C20_3 C21_3 1.514(10) . ?
C20_3 C28_3 1.521(8) . ?
C20_3 H20_3 1.0000 . ?
C21_3 C22_3 1.548(8) . ?
C21_3 H21_3 1.0000 . ?
C22_3 H22_3 1.0000 . ?
C24_3 C26_3 1.483(12) . ?
C24_3 C27_3 1.509(13) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C28_3 O29_3^a 1.386(19) . ?
C28_3 O29_3^b 1.439(18) . ?
C28_3 H28A_3^a 0.9900 . ?
C28_3 H28B_3^a 0.9900 . ?
C28_3 H28A_3^b 0.9900 . ?
C28_3 H28B_3^b 0.9900 . ?
Si30_3^b O29_3^b 1.677(15) . ?
Si30_3^b C31_3^b 1.797(12) . ?
Si30_3^b C33_3^b 1.901(15) . ?
Si30_3^b C32_3^b 1.927(16) . ?
C31_3^b H31A_3^b 0.9800 . ?
C31_3^b H31B_3^b 0.9800 . ?
C31_3^b H31C_3^b 0.9800 . ?
C32_3^b H32A_3^b 0.9800 . ?
C32_3^b H32B_3^b 0.9800 . ?
C32_3^b H32C_3^b 0.9800 . ?
C33_3^b C36_3^b 1.50(2) . ?
C33_3^b C35_3^b 1.51(2) . ?
C33_3^b C34_3^b 1.52(2) . ?
C34_3^b H34A_3^b 0.9800 . ?
C34_3^b H34B_3^b 0.9800 . ?
C34_3^b H34C_3^b 0.9800 . ?
C35_3^b H35A_3^b 0.9800 . ?
C35_3^b H35B_3^b 0.9800 . ?
C35_3^b H35C_3^b 0.9800 . ?
C36_3^b H36A_3^b 0.9800 . ?
C36_3^b H36B_3^b 0.9800 . ?
C36_3^b H36C_3^b 0.9800 . ?
Si30_3^a O29_3^a 1.672(18) . ?
Si30_3^a C33_3^a 1.84(2) . ?
Si30_3^a C31_3^a 1.89(2) . ?
Si30_3^a C32_3^a 1.93(2) . ?
C31_3^a H31D_3^a 0.9800 . ?
C31_3^a H31E_3^a 0.9800 . ?
C31_3^a H31F_3^a 0.9800 . ?
C32_3^a H32D_3^a 0.9800 . ?
C32_3^a H32E_3^a 0.9800 . ?
C32_3^a H32F_3^a 0.9800 . ?
C33_3^a C34_3^a 1.52(2) . ?
C33_3^a C35_3^a 1.53(2) . ?
C33_3^a C36_3^a 1.55(2) . ?
C34_3^a H34D_3^a 0.9800 . ?
C34_3^a H34E_3^a 0.9800 . ?
C34_3^a H34F_3^a 0.9800 . ?
C35_3^a H35D_3^a 0.9800 . ?
C35_3^a H35E_3^a 0.9800 . ?
C35_3^a H35F_3^a 0.9800 . ?
C36_3^a H36D_3^a 0.9800 . ?
C36_3^a H36E_3^a 0.9800 . ?
C36_3^a H36F_3^a 0.9800 . ?
O1_4 C2_4 1.239(6) . ?
O19_4 C18_4 1.408(7) . ?
O19_4 C20_4 1.451(7) . ?
O23_4 C22_4 1.433(7) . ?
O23_4 C24_4 1.446(7) . ?
O25_4 C21_4 1.420(7) . ?
O25_4 C24_4 1.434(8) . ?
N3_4 C4_4 1.379(6) . ?
N3_4 C2_4 1.395(6) . ?
N3_4 H3_4 0.8800 . ?
N5_4 C4_4 1.323(7) . ?
N5_4 C6_4 1.347(7) . ?
N8_4 C9_4 1.307(6) . ?
N8_4 C7_4 1.375(7) . ?
N10_4 C6_4 1.383(7) . ?
N10_4 C9_4 1.396(6) . ?
N10_4 C18_4 1.463(6) . ?
N11_4 C4_4 1.332(7) . ?
N11_4 H11A_4 0.8800 . ?
N11_4 H11B_4 0.8800 . ?
C2_4 C7_4 1.432(7) . ?
C6_4 C7_4 1.374(7) . ?
C9_4 C12_4 1.477(7) . ?
C12_4 C13_4 1.382(8) . ?
C12_4 C17_4 1.391(8) . ?
C13_4 C14_4 1.393(7) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.378(8) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.374(9) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.391(8) . ?
C16_4 H16_4 0.9500 . ?
C17_4 H17_4 0.9500 . ?
C18_4 C22_4 1.539(8) . ?
C18_4 H18_4 1.0000 . ?
C20_4 C28_4 1.509(10) . ?
C20_4 C21_4 1.545(10) . ?
C20_4 H20_4 1.0000 . ?
C21_4 C22_4 1.539(8) . ?
C21_4 H21_4 1.0000 . ?
C22_4 H22_4 1.0000 . ?
C24_4 C27_4 1.468(10) . ?
C24_4 C26_4 1.522(10) . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C27_4 H27A_4 0.9800 . ?
C27_4 H27B_4 0.9800 . ?
C27_4 H27C_4 0.9800 . ?
C28_4 O29_4^a 1.431(13) . ?
C28_4 O29_4^b 1.471(13) . ?
C28_4 H28A_4^a 0.9900 . ?
C28_4 H28B_4^a 0.9900 . ?
C28_4 H28A_4^b 0.9900 . ?
C28_4 H28B_4^b 0.9900 . ?
O29_4^a Si30_4^a 1.664(11) . ?
Si30_4^a C33_4^a 1.854(17) . ?
Si30_4^a C32_4^a 1.865(18) . ?
Si30_4^a C31_4^a 1.90(2) . ?
C31_4^a H31A_4^a 0.9800 . ?
C31_4^a H31B_4^a 0.9800 . ?
C31_4^a H31C_4^a 0.9800 . ?
C32_4^a H32A_4^a 0.9800 . ?
C32_4^a H32B_4^a 0.9800 . ?
C32_4^a H32C_4^a 0.9800 . ?
C33_4^a C34_4^a 1.53(2) . ?
C33_4^a C35_4^a 1.54(2) . ?
C33_4^a C36_4^a 1.57(2) . ?
C34_4^a H34A_4^a 0.9800 . ?
C34_4^a H34B_4^a 0.9800 . ?
C34_4^a H34C_4^a 0.9800 . ?
C35_4^a H35A_4^a 0.9800 . ?
C35_4^a H35B_4^a 0.9800 . ?
C35_4^a H35C_4^a 0.9800 . ?
C36_4^a H36A_4^a 0.9800 . ?
C36_4^a H36B_4^a 0.9800 . ?
C36_4^a H36C_4^a 0.9800 . ?
O29_4^b Si30_4^b 1.651(12) . ?
Si30_4^b C31_4^b 1.860(19) . ?
Si30_4^b C32_4^b 1.89(2) . ?
Si30_4^b C33_4^b 1.899(19) . ?
C31_4^b H31D_4^b 0.9800 . ?
C31_4^b H31E_4^b 0.9800 . ?
C31_4^b H31F_4^b 0.9800 . ?
C32_4^b H32D_4^b 0.9800 . ?
C32_4^b H32E_4^b 0.9800 . ?
C32_4^b H32F_4^b 0.9800 . ?
C33_4^b C36_4^b 1.53(2) . ?
C33_4^b C35_4^b 1.54(2) . ?
C33_4^b C34_4^b 1.56(2) . ?
C34_4^b H34D_4^b 0.9800 . ?
C34_4^b H34E_4^b 0.9800 . ?
C34_4^b H34F_4^b 0.9800 . ?
C35_4^b H35D_4^b 0.9800 . ?
C35_4^b H35E_4^b 0.9800 . ?
C35_4^b H35F_4^b 0.9800 . ?
C36_4^b H36D_4^b 0.9800 . ?
C36_4^b H36E_4^b 0.9800 . ?
C36_4^b H36F_4^b 0.9800 . ?
O1_5 C2_5 1.235(8) . ?
O19_5 C18_5 1.414(10) . ?
O19_5 C20_5 1.441(11) . ?
O23_5 C24_5 1.409(8) . ?
O23_5 C22_5 1.436(8) . ?
O25_5 C24_5 1.432(10) . ?
O25_5 C21_5 1.435(9) . ?
N3_5 C4_5 1.365(8) . ?
N3_5 C2_5 1.398(8) . ?
N3_5 H3_5 0.8800 . ?
N5_5 C4_5 1.329(8) . ?
N5_5 C6_5 1.345(8) . ?
N8_5 C9_5 1.293(9) . ?
N8_5 C7_5 1.389(8) . ?
N10_5 C6_5 1.379(8) . ?
N10_5 C9_5 1.398(8) . ?
N10_5 C18_5 1.462(8) . ?
N11_5 C4_5 1.346(8) . ?
N11_5 H11A_5 0.8800 . ?
N11_5 H11B_5 0.8800 . ?
C2_5 C7_5 1.419(9) . ?
C6_5 C7_5 1.355(9) . ?
C9_5 C12_5 1.483(8) . ?
C12_5 C17_5 1.394(10) . ?
C12_5 C13_5 1.397(11) . ?
C13_5 C14_5 1.383(12) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.369(14) . ?
C14_5 H14_5 0.9500 . ?
C15_5 C16_5 1.384(15) . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.381(11) . ?
C16_5 H16_5 0.9500 . ?
C17_5 H17_5 0.9500 . ?
C18_5 C22_5 1.524(9) . ?
C18_5 H18_5 1.0000 . ?
C20_5 C28_5 1.488(15) . ?
C20_5 C21_5 1.524(12) . ?
C20_5 H20_5 1.0000 . ?
C21_5 C22_5 1.534(9) . ?
C21_5 H21_5 1.0000 . ?
C22_5 H22_5 1.0000 . ?
C24_5 C27_5 1.523(12) . ?
C24_5 C26_5 1.527(9) . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C27_5 H27A_5 0.9800 . ?
C27_5 H27B_5 0.9800 . ?
C27_5 H27C_5 0.9800 . ?
C28_5 O29_5^a 1.359(16) . ?
C28_5 O29_5^b 1.49(2) . ?
C28_5 H28A_5^a 0.9900 . ?
C28_5 H28B_5^a 0.9900 . ?
C28_5 H28A_5^b 0.9900 . ?
C28_5 H28B_5^b 0.9900 . ?
O29_5^a Si30_5^a 1.713(15) . ?
Si30_5^a C31_5^a 1.86(2) . ?
Si30_5^a C33_5^a 1.859(18) . ?
Si30_5^a C32_5^a 1.881(18) . ?
C31_5^a H31A_5^a 0.9800 . ?
C31_5^a H31B_5^a 0.9800 . ?
C31_5^a H31C_5^a 0.9800 . ?
C32_5^a H32A_5^a 0.9800 . ?
C32_5^a H32B_5^a 0.9800 . ?
C32_5^a H32C_5^a 0.9800 . ?
C33_5^a C34_5^a 1.47(2) . ?
C33_5^a C36_5^a 1.52(2) . ?
C33_5^a C35_5^a 1.58(2) . ?
C34_5^a H34A_5^a 0.9800 . ?
C34_5^a H34B_5^a 0.9800 . ?
C34_5^a H34C_5^a 0.9800 . ?
C35_5^a H35A_5^a 0.9800 . ?
C35_5^a H35B_5^a 0.9800 . ?
C35_5^a H35C_5^a 0.9800 . ?
C36_5^a H36A_5^a 0.9800 . ?
C36_5^a H36B_5^a 0.9800 . ?
C36_5^a H36C_5^a 0.9800 . ?
Si30_5^b O29_5^b 1.613(17) . ?
Si30_5^b C32_5^b 1.82(2) . ?
Si30_5^b C31_5^b 1.869(19) . ?
Si30_5^b C33_5^b 1.90(2) . ?
C31_5^b H31D_5^b 0.9800 . ?
C31_5^b H31E_5^b 0.9800 . ?
C31_5^b H31F_5^b 0.9800 . ?
C32_5^b H32D_5^b 0.9800 . ?
C32_5^b H32E_5^b 0.9800 . ?
C32_5^b H32F_5^b 0.9800 . ?
C33_5^b C36_5^b 1.52(2) . ?
C33_5^b C35_5^b 1.54(2) . ?
C33_5^b C34_5^b 1.56(2) . ?
C34_5^b H34D_5^b 0.9800 . ?
C34_5^b H34E_5^b 0.9800 . ?
C34_5^b H34F_5^b 0.9800 . ?
C35_5^b H35D_5^b 0.9800 . ?
C35_5^b H35E_5^b 0.9800 . ?
C35_5^b H35F_5^b 0.9800 . ?
C36_5^b H36D_5^b 0.9800 . ?
C36_5^b H36E_5^b 0.9800 . ?
C36_5^b H36F_5^b 0.9800 . ?
Si30_6 O29_6 1.632(6) . ?
Si30_6 C32_6 1.860(11) . ?
Si30_6 C33_6 1.865(8) . ?
Si30_6 C31_6 1.875(10) . ?
O1_6 C2_6 1.244(8) . ?
O19_6 C18_6 1.396(9) . ?
O19_6 C20_6 1.425(8) . ?
O23_6 C22_6 1.404(9) . ?
O23_6 C24_6 1.442(9) . ?
O25_6 C21_6 1.451(9) . ?
O25_6 C24_6 1.457(11) . ?
O29_6 C28_6 1.410(9) . ?
N3_6 C4_6 1.369(9) . ?
N3_6 C2_6 1.402(9) . ?
N3_6 H3_6 0.8800 . ?
N5_6 C4_6 1.324(9) . ?
N5_6 C6_6 1.345(9) . ?
N8_6 C9_6 1.312(8) . ?
N8_6 C7_6 1.407(9) . ?
N10_6 C6_6 1.384(9) . ?
N10_6 C9_6 1.412(8) . ?
N10_6 C18_6 1.462(7) . ?
N11_6 C4_6 1.337(10) . ?
N11_6 H11A_6 0.8800 . ?
N11_6 H11B_6 0.8800 . ?
C2_6 C7_6 1.406(9) . ?
C6_6 C7_6 1.378(9) . ?
C9_6 C12_6 1.469(9) . ?
C12_6 C17_6 1.378(10) . ?
C12_6 C13_6 1.381(11) . ?
C13_6 C14_6 1.366(10) . ?
C13_6 H13_6 0.9500 . ?
C14_6 C15_6 1.402(11) . ?
C14_6 H14_6 0.9500 . ?
C15_6 C16_6 1.371(12) . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.398(10) . ?
C16_6 H16_6 0.9500 . ?
C17_6 H17_6 0.9500 . ?
C18_6 C22_6 1.532(9) . ?
C18_6 H18_6 1.0000 . ?
C20_6 C28_6 1.515(11) . ?
C20_6 C21_6 1.533(11) . ?
C20_6 H20_6 1.0000 . ?
C21_6 C22_6 1.535(11) . ?
C21_6 H21_6 1.0000 . ?
C22_6 H22_6 1.0000 . ?
C24_6 C26_6 1.481(13) . ?
C24_6 C27_6 1.492(12) . ?
C26_6 H26A_6 0.9800 . ?
C26_6 H26B_6 0.9800 . ?
C26_6 H26C_6 0.9800 . ?
C27_6 H27A_6 0.9800 . ?
C27_6 H27B_6 0.9800 . ?
C27_6 H27C_6 0.9800 . ?
C28_6 H28A_6 0.9900 . ?
C28_6 H28B_6 0.9900 . ?
C31_6 H31A_6 0.9800 . ?
C31_6 H31B_6 0.9800 . ?
C31_6 H31C_6 0.9800 . ?
C32_6 H32A_6 0.9800 . ?
C32_6 H32B_6 0.9800 . ?
C32_6 H32C_6 0.9800 . ?
C33_6 C34_6 1.527(11) . ?
C33_6 C35_6 1.535(10) . ?
C33_6 C36_6 1.550(11) . ?
C34_6 H34A_6 0.9800 . ?
C34_6 H34B_6 0.9800 . ?
C34_6 H34C_6 0.9800 . ?
C35_6 H35A_6 0.9800 . ?
C35_6 H35B_6 0.9800 . ?
C35_6 H35C_6 0.9800 . ?
C36_6 H36A_6 0.9800 . ?
C36_6 H36B_6 0.9800 . ?
C36_6 H36C_6 0.9800 . ?
O1_7 C2_7 1.236(9) . ?
O19_7 C18_7 1.412(11) . ?
O19_7 C20_7 1.426(10) . ?
O23_7 C24_7 1.390(11) . ?
O23_7 C22_7 1.408(11) . ?
O25_7 C24_7 1.411(12) . ?
O25_7 C21_7 1.428(10) . ?
N3_7 C4_7 1.366(9) . ?
N3_7 C2_7 1.395(8) . ?
N3_7 H3_7 0.8800 . ?
N5_7 C6_7 1.339(9) . ?
N5_7 C4_7 1.349(9) . ?
N8_7 C9_7 1.294(9) . ?
N8_7 C7_7 1.384(8) . ?
N10_7 C6_7 1.367(8) . ?
N10_7 C9_7 1.407(9) . ?
N10_7 C18_7 1.474(9) . ?
N11_7 C4_7 1.332(9) . ?
N11_7 H11A_7 0.8800 . ?
N11_7 H11B_7 0.8800 . ?
C2_7 C7_7 1.403(10) . ?
C6_7 C7_7 1.395(10) . ?
C9_7 C12_7 1.483(8) . ?
C12_7 C17_7 1.364(11) . ?
C12_7 C13_7 1.417(10) . ?
C13_7 C14_7 1.388(9) . ?
C13_7 H13_7 0.9500 . ?
C14_7 C15_7 1.385(12) . ?
C14_7 H14_7 0.9500 . ?
C15_7 C16_7 1.365(13) . ?
C15_7 H15_7 0.9500 . ?
C16_7 C17_7 1.390(10) . ?
C16_7 H16_7 0.9500 . ?
C17_7 H17_7 0.9500 . ?
C18_7 C22_7 1.494(13) . ?
C18_7 H18_7 1.0000 . ?
C20_7 C21_7 1.504(14) . ?
C20_7 C28_7 1.529(12) . ?
C20_7 H20_7 1.0000 . ?
C21_7 C22_7 1.538(12) . ?
C21_7 H21_7 1.0000 . ?
C22_7 H22_7 1.0000 . ?
C24_7 C27_7 1.471(16) . ?
C24_7 C26_7 1.490(14) . ?
C26_7 H26A_7 0.9800 . ?
C26_7 H26B_7 0.9800 . ?
C26_7 H26C_7 0.9800 . ?
C27_7 H27A_7 0.9800 . ?
C27_7 H27B_7 0.9800 . ?
C27_7 H27C_7 0.9800 . ?
C28_7 O29_7 1.370(14) . ?
C28_7 H28A_7 0.9900 . ?
C28_7 H28B_7 0.9900 . ?
O29_7 Si30_7 1.608(10) . ?
Si30_7 C32_7 1.813(17) . ?
Si30_7 C31_7 1.856(14) . ?
Si30_7 C33_7 1.909(16) . ?
C31_7 H31A_7 0.9800 . ?
C31_7 H31B_7 0.9800 . ?
C31_7 H31C_7 0.9800 . ?
C32_7 H32A_7 0.9800 . ?
C32_7 H32B_7 0.9800 . ?
C32_7 H32C_7 0.9800 . ?
C33_7 C35_7 1.43(2) . ?
C33_7 C36_7 1.55(2) . ?
C33_7 C34_7 1.56(2) . ?
C34_7 H34A_7 0.9800 . ?
C34_7 H34B_7 0.9800 . ?
C34_7 H34C_7 0.9800 . ?
C35_7 H35A_7 0.9800 . ?
C35_7 H35B_7 0.9800 . ?
C35_7 H35C_7 0.9800 . ?
C36_7 H36A_7 0.9800 . ?
C36_7 H36B_7 0.9800 . ?
C36_7 H36C_7 0.9800 . ?
O1_8 C2_8 1.255(8) . ?
O19_8 C18_8 1.419(9) . ?
O19_8 C20_8 1.436(12) . ?
O23_8 C22_8 1.419(8) . ?
O23_8 C24_8 1.438(8) . ?
O25_8 C24_8 1.378(10) . ?
O25_8 C21_8 1.429(11) . ?
N3_8 C4_8 1.367(8) . ?
N3_8 C2_8 1.398(9) . ?
N3_8 H3_8 0.8800 . ?
N5_8 C4_8 1.343(9) . ?
N5_8 C6_8 1.352(10) . ?
N8_8 C9_8 1.324(8) . ?
N8_8 C7_8 1.397(10) . ?
N10_8 C9_8 1.370(10) . ?
N10_8 C6_8 1.379(9) . ?
N10_8 C18_8 1.467(7) . ?
N11_8 C4_8 1.309(10) . ?
N11_8 H11A_8 0.8800 . ?
N11_8 H11B_8 0.8800 . ?
C2_8 C7_8 1.402(9) . ?
C6_8 C7_8 1.361(9) . ?
C9_8 C12_8 1.470(10) . ?
C12_8 C13_8 1.367(12) . ?
C12_8 C17_8 1.407(12) . ?
C13_8 C14_8 1.414(10) . ?
C13_8 H13_8 0.9500 . ?
C14_8 C15_8 1.399(14) . ?
C14_8 H14_8 0.9500 . ?
C15_8 C16_8 1.344(16) . ?
C15_8 H15_8 0.9500 . ?
C16_8 C17_8 1.383(14) . ?
C16_8 H16_8 0.9500 . ?
C17_8 H17_8 0.9500 . ?
C18_8 C22_8 1.526(11) . ?
C18_8 H18_8 1.0000 . ?
C20_8 C28_8 1.458(12) . ?
C20_8 C21_8 1.547(14) . ?
C20_8 H20_8 1.0000 . ?
C21_8 C22_8 1.525(9) . ?
C21_8 H21_8 1.0000 . ?
C22_8 H22_8 1.0000 . ?
C24_8 C26_8 1.473(16) . ?
C24_8 C27_8 1.480(16) . ?
C26_8 H26A_8 0.9800 . ?
C26_8 H26B_8 0.9800 . ?
C26_8 H26C_8 0.9800 . ?
C27_8 H27A_8 0.9800 . ?
C27_8 H27B_8 0.9800 . ?
C27_8 H27C_8 0.9800 . ?
C28_8 O29_8^a 1.39(2) . ?
C28_8 O29_8^b 1.432(19) . ?
C28_8 H28A_8^b 0.9900 . ?
C28_8 H28B_8^b 0.9900 . ?
C28_8 H28A_8^a 0.9900 . ?
C28_8 H28B_8^a 0.9900 . ?
O29_8^b Si30_8^b 1.674(17) . ?
Si30_8^b C33_8^b 1.872(17) . ?
Si30_8^b C31_8^b 1.885(17) . ?
Si30_8^b C32_8^b 1.889(14) . ?
C31_8^b H31A_8^b 0.9800 . ?
C31_8^b H31B_8^b 0.9800 . ?
C31_8^b H31C_8^b 0.9800 . ?
C32_8^b H32A_8^b 0.9800 . ?
C32_8^b H32B_8^b 0.9800 . ?
C32_8^b H32C_8^b 0.9800 . ?
C33_8^b C36_8^b 1.51(2) . ?
C33_8^b C34_8^b 1.53(2) . ?
C33_8^b C35_8^b 1.56(2) . ?
C34_8^b H34A_8^b 0.9800 . ?
C34_8^b H34B_8^b 0.9800 . ?
C34_8^b H34C_8^b 0.9800 . ?
C35_8^b H35A_8^b 0.9800 . ?
C35_8^b H35B_8^b 0.9800 . ?
C35_8^b H35C_8^b 0.9800 . ?
C36_8^b H36A_8^b 0.9800 . ?
C36_8^b H36B_8^b 0.9800 . ?
C36_8^b H36C_8^b 0.9800 . ?
Si30_8^a O29_8^a 1.67(2) . ?
Si30_8^a C32_8^a 1.85(2) . ?
Si30_8^a C33_8^a 1.87(2) . ?
Si30_8^a C31_8^a 1.91(2) . ?
C31_8^a H31D_8^a 0.9800 . ?
C31_8^a H31E_8^a 0.9800 . ?
C31_8^a H31F_8^a 0.9800 . ?
C32_8^a H32D_8^a 0.9800 . ?
C32_8^a H32E_8^a 0.9800 . ?
C32_8^a H32F_8^a 0.9800 . ?
C33_8^a C34_8^a 1.52(2) . ?
C33_8^a C35_8^a 1.54(2) . ?
C33_8^a C36_8^a 1.56(2) . ?
C34_8^a H34D_8^a 0.9800 . ?
C34_8^a H34E_8^a 0.9800 . ?
C34_8^a H34F_8^a 0.9800 . ?
C35_8^a H35D_8^a 0.9800 . ?
C35_8^a H35E_8^a 0.9800 . ?
C35_8^a H35F_8^a 0.9800 . ?
C36_8^a H36D_8^a 0.9800 . ?
C36_8^a H36E_8^a 0.9800 . ?
C36_8^a H36F_8^a 0.9800 . ?
Si30_9 O29_9 1.645(11) . ?
Si30_9 C32_9 1.830(15) . ?
Si30_9 C31_9 1.880(16) . ?
Si30_9 C33_9 1.888(15) . ?
O1_9 C2_9 1.241(7) . ?
O19_9 C18_9 1.403(11) . ?
O19_9 C20_9 1.453(12) . ?
O23_9 C22_9 1.385(9) . ?
O23_9 C24_9 1.398(12) . ?
O25_9 C21_9 1.392(12) . ?
O25_9 C24_9 1.454(13) . ?
O29_9 C28_9 1.445(13) . ?
N3_9 C4_9 1.377(8) . ?
N3_9 C2_9 1.400(8) . ?
N3_9 H3_9 0.8800 . ?
N5_9 C4_9 1.319(9) . ?
N5_9 C6_9 1.356(8) . ?
N8_9 C9_9 1.307(9) . ?
N8_9 C7_9 1.380(8) . ?
N10_9 C6_9 1.350(9) . ?
N10_9 C9_9 1.404(8) . ?
N10_9 C18_9 1.467(8) . ?
N11_9 C4_9 1.341(8) . ?
N11_9 H11A_9 0.8800 . ?
N11_9 H11B_9 0.8800 . ?
C2_9 C7_9 1.416(9) . ?
C6_9 C7_9 1.384(9) . ?
C9_9 C12_9 1.473(9) . ?
C12_9 C13_9 1.368(13) . ?
C12_9 C17_9 1.383(13) . ?
C13_9 C14_9 1.383(10) . ?
C13_9 H13_9 0.9500 . ?
C14_9 C15_9 1.350(16) . ?
C14_9 H14_9 0.9500 . ?
C15_9 C16_9 1.405(18) . ?
C15_9 H15_9 0.9500 . ?
C16_9 C17_9 1.405(14) . ?
C16_9 H16_9 0.9500 . ?
C17_9 H17_9 0.9500 . ?
C18_9 C22_9 1.542(10) . ?
C18_9 H18_9 1.0000 . ?
C20_9 C21_9 1.508(14) . ?
C20_9 C28_9 1.540(15) . ?
C20_9 H20_9 1.0000 . ?
C21_9 C22_9 1.528(11) . ?
C21_9 H21_9 1.0000 . ?
C22_9 H22_9 1.0000 . ?
C24_9 C27_9 1.496(16) . ?
C24_9 C26_9 1.522(15) . ?
C26_9 H26A_9 0.9800 . ?
C26_9 H26B_9 0.9800 . ?
C26_9 H26C_9 0.9800 . ?
C27_9 H27A_9 0.9800 . ?
C27_9 H27B_9 0.9800 . ?
C27_9 H27C_9 0.9800 . ?
C28_9 H28A_9 0.9900 . ?
C28_9 H28B_9 0.9900 . ?
C31_9 H31A_9 0.9800 . ?
C31_9 H31B_9 0.9800 . ?
C31_9 H31C_9 0.9800 . ?
C32_9 H32A_9 0.9800 . ?
C32_9 H32B_9 0.9800 . ?
C32_9 H32C_9 0.9800 . ?
C33_9 C36_9 1.53(2) . ?
C33_9 C35_9 1.53(2) . ?
C33_9 C34_9 1.54(2) . ?
C34_9 H34A_9 0.9800 . ?
C34_9 H34B_9 0.9800 . ?
C34_9 H34C_9 0.9800 . ?
C35_9 H35A_9 0.9800 . ?
C35_9 H35B_9 0.9800 . ?
C35_9 H35C_9 0.9800 . ?
C36_9 H36A_9 0.9800 . ?
C36_9 H36B_9 0.9800 . ?
C36_9 H36C_9 0.9800 . ?
O1_10 C2_10 1.241(7) . ?
O19_10 C18_10 1.406(10) . ?
O19_10 C20_10 1.470(8) . ?
O23_10 C22_10 1.382(11) . ?
O23_10 C24_10 1.509(12) . ?
O25_10 C21_10 1.283(15) . ?
O25_10 C24_10 1.383(16) . ?
N3_10 C4_10 1.371(8) . ?
N3_10 C2_10 1.397(7) . ?
N3_10 H3_10 0.8800 . ?
N5_10 C4_10 1.320(8) . ?
N5_10 C6_10 1.357(8) . ?
N8_10 C9_10 1.294(8) . ?
N8_10 C7_10 1.394(7) . ?
N10_10 C6_10 1.379(8) . ?
N10_10 C9_10 1.413(8) . ?
N10_10 C18_10 1.441(8) . ?
N11_10 C4_10 1.320(8) . ?
N11_10 H11A_10 0.8800 . ?
N11_10 H11B_10 0.8800 . ?
C2_10 C7_10 1.406(9) . ?
C6_10 C7_10 1.380(9) . ?
C9_10 C12_10 1.467(8) . ?
C12_10 C13_10 1.383(9) . ?
C12_10 C17_10 1.396(9) . ?
C13_10 C14_10 1.411(9) . ?
C13_10 H13_10 0.9500 . ?
C14_10 C15_10 1.359(11) . ?
C14_10 H14_10 0.9500 . ?
C15_10 C16_10 1.376(12) . ?
C15_10 H15_10 0.9500 . ?
C16_10 C17_10 1.389(10) . ?
C16_10 H16_10 0.9500 . ?
C17_10 H17_10 0.9500 . ?
C18_10 C22_10 1.545(10) . ?
C18_10 H18_10 1.0000 . ?
C20_10 C28_10 1.476(14) . ?
C20_10 C21_10 1.502(16) . ?
C20_10 H20_10 1.0000 . ?
C21_10 C22_10 1.529(13) . ?
C21_10 H21_10 1.0000 . ?
C22_10 H22_10 1.0000 . ?
C24_10 C27_10 1.422(16) . ?
C24_10 C26_10 1.542(19) . ?
C26_10 H26A_10 0.9800 . ?
C26_10 H26B_10 0.9800 . ?
C26_10 H26C_10 0.9800 . ?
C27_10 H27A_10 0.9800 . ?
C27_10 H27B_10 0.9800 . ?
C27_10 H27C_10 0.9800 . ?
C28_10 O29_10^b 1.416(16) . ?
C28_10 O29_10^a 1.463(16) . ?
C28_10 O29_10^c 1.46(2) . ?
C28_10 H28A_10^a 0.9900 . ?
C28_10 H28B_10^a 0.9900 . ?
C28_10 H28A_10^b 0.9900 . ?
C28_10 H28B_10^b 0.9900 . ?
C28_10 H28A_10^c 0.9900 . ?
C28_10 H28B_10^c 0.9900 . ?
Si30_10^a O29_10^a 1.637(15) . ?
Si30_10^a C33_10^a 1.847(17) . ?
Si30_10^a C32_10^a 1.86(2) . ?
Si30_10^a C31_10^a 1.90(2) . ?
C31_10^a H31A_10^a 0.9800 . ?
C31_10^a H31B_10^a 0.9800 . ?
C31_10^a H31C_10^a 0.9800 . ?
C32_10^a H32A_10^a 0.9800 . ?
C32_10^a H32B_10^a 0.9800 . ?
C32_10^a H32C_10^a 0.9800 . ?
C33_10^a C36_10^a 1.51(2) . ?
C33_10^a C35_10^a 1.56(2) . ?
C33_10^a C34_10^a 1.56(2) . ?
C34_10^a H34A_10^a 0.9800 . ?
C34_10^a H34B_10^a 0.9800 . ?
C34_10^a H34C_10^a 0.9800 . ?
C35_10^a H35A_10^a 0.9800 . ?
C35_10^a H35B_10^a 0.9800 . ?
C35_10^a H35C_10^a 0.9800 . ?
C36_10^a H36A_10^a 0.9800 . ?
C36_10^a H36B_10^a 0.9800 . ?
C36_10^a H36C_10^a 0.9800 . ?
Si30_10^b O29_10^b 1.650(17) . ?
Si30_10^b C31_10^b 1.84(2) . ?
Si30_10^b C33_10^b 1.882(18) . ?
Si30_10^b C32_10^b 1.912(17) . ?
C31_10^b H31D_10^b 0.9800 . ?
C31_10^b H31E_10^b 0.9800 . ?
C31_10^b H31F_10^b 0.9800 . ?
C32_10^b H32D_10^b 0.9800 . ?
C32_10^b H32E_10^b 0.9800 . ?
C32_10^b H32F_10^b 0.9800 . ?
C33_10^b C34_10^b 1.511(19) . ?
C33_10^b C36_10^b 1.543(19) . ?
C33_10^b C35_10^b 1.56(2) . ?
C34_10^b H34D_10^b 0.9800 . ?
C34_10^b H34E_10^b 0.9800 . ?
C34_10^b H34F_10^b 0.9800 . ?
C35_10^b H35D_10^b 0.9800 . ?
C35_10^b H35E_10^b 0.9800 . ?
C35_10^b H35F_10^b 0.9800 . ?
C36_10^b H36D_10^b 0.9800 . ?
C36_10^b H36E_10^b 0.9800 . ?
C36_10^b H36F_10^b 0.9800 . ?
Si30_10^c O29_10^c 1.63(2) . ?
Si30_10^c C31_10^c 1.87(2) . ?
Si30_10^c C33_10^c 1.88(2) . ?
Si30_10^c C32_10^c 1.90(2) . ?
C31_10^c H31G_10^c 0.9800 . ?
C31_10^c H31H_10^c 0.9800 . ?
C31_10^c H31I_10^c 0.9800 . ?
C32_10^c H32G_10^c 0.9800 . ?
C32_10^c H32H_10^c 0.9800 . ?
C32_10^c H32I_10^c 0.9800 . ?
C33_10^c C34_10^c 1.52(3) . ?
C33_10^c C36_10^c 1.54(2) . ?
C33_10^c C35_10^c 1.54(3) . ?
C34_10^c H34G_10^c 0.9800 . ?
C34_10^c H34H_10^c 0.9800 . ?
C34_10^c H34I_10^c 0.9800 . ?
C35_10^c H35G_10^c 0.9800 . ?
C35_10^c H35H_10^c 0.9800 . ?
C35_10^c H35I_10^c 0.9800 . ?
C36_10^c H36G_10^c 0.9800 . ?
C36_10^c H36H_10^c 0.9800 . ?
C36_10^c H36I_10^c 0.9800 . ?
Si30_11 O29_11 1.664(5) . ?
Si30_11 C32_11 1.862(8) . ?
Si30_11 C31_11 1.866(8) . ?
Si30_11 C33_11 1.894(7) . ?
O1_11 C2_11 1.220(7) . ?
O19_11 C18_11 1.412(8) . ?
O19_11 C20_11 1.471(9) . ?
O25_11 C21_11 1.427(7) . ?
O25_11 C24_11 1.441(8) . ?
O29_11 C28_11 1.429(8) . ?
O23_11 C22_11 1.421(7) . ?
O23_11 C24_11 1.422(8) . ?
N3_11 C4_11 1.390(7) . ?
N3_11 C2_11 1.400(8) . ?
N3_11 H3_11 0.8800 . ?
N5_11 C4_11 1.329(8) . ?
N5_11 C6_11 1.344(8) . ?
N8_11 C9_11 1.317(8) . ?
N8_11 C7_11 1.377(8) . ?
N10_11 C6_11 1.380(8) . ?
N10_11 C9_11 1.381(9) . ?
N10_11 C18_11 1.479(7) . ?
N11_11 C4_11 1.305(8) . ?
N11_11 H11A_11 0.8800 . ?
N11_11 H11B_11 0.8800 . ?
C2_11 C7_11 1.427(8) . ?
C6_11 C7_11 1.373(8) . ?
C9_11 C12_11 1.467(9) . ?
C12_11 C13_11 1.365(12) . ?
C12_11 C17_11 1.427(11) . ?
C13_11 C14_11 1.388(11) . ?
C13_11 H13_11 0.9500 . ?
C14_11 C15_11 1.391(16) . ?
C14_11 H14_11 0.9500 . ?
C15_11 C16_11 1.418(17) . ?
C15_11 H15_11 0.9500 . ?
C16_11 C17_11 1.357(13) . ?
C16_11 H16_11 0.9500 . ?
C17_11 H17_11 0.9500 . ?
C18_11 C22_11 1.515(9) . ?
C18_11 H18_11 1.0000 . ?
C20_11 C28_11 1.503(8) . ?
C20_11 C21_11 1.552(8) . ?
C20_11 H20_11 1.0000 . ?
C21_11 C22_11 1.536(9) . ?
C21_11 H21_11 1.0000 . ?
C22_11 H22_11 1.0000 . ?
C24_11 C26_11 1.519(9) . ?
C24_11 C27_11 1.526(10) . ?
C26_11 H26A_11 0.9800 . ?
C26_11 H26B_11 0.9800 . ?
C26_11 H26C_11 0.9800 . ?
C27_11 H27A_11 0.9800 . ?
C27_11 H27B_11 0.9800 . ?
C27_11 H27C_11 0.9800 . ?
C28_11 H28A_11 0.9900 . ?
C28_11 H28B_11 0.9900 . ?
C31_11 H31A_11 0.9800 . ?
C31_11 H31B_11 0.9800 . ?
C31_11 H31C_11 0.9800 . ?
C32_11 H32A_11 0.9800 . ?
C32_11 H32B_11 0.9800 . ?
C32_11 H32C_11 0.9800 . ?
C33_11 C36_11 1.515(11) . ?
C33_11 C34_11 1.521(9) . ?
C33_11 C35_11 1.538(12) . ?
C34_11 H34A_11 0.9800 . ?
C34_11 H34B_11 0.9800 . ?
C34_11 H34C_11 0.9800 . ?
C35_11 H35A_11 0.9800 . ?
C35_11 H35B_11 0.9800 . ?
C35_11 H35C_11 0.9800 . ?
C36_11 H36A_11 0.9800 . ?
C36_11 H36B_11 0.9800 . ?
C36_11 H36C_11 0.9800 . ?
O1_12 C2_12 1.231(7) . ?
O23_12 C22_12 1.417(7) . ?
O23_12 C24_12 1.426(7) . ?
O25_12 C24_12 1.416(8) . ?
O25_12 C21_12 1.430(7) . ?
O19_12 C18_12 1.410(7) . ?
O19_12 C20_12 1.410(8) . ?
N3_12 C2_12 1.377(8) . ?
N3_12 C4_12 1.383(8) . ?
N3_12 H3_12 0.8800 . ?
N5_12 C4_12 1.334(7) . ?
N5_12 C6_12 1.353(8) . ?
N8_12 C9_12 1.313(7) . ?
N8_12 C7_12 1.380(8) . ?
N10_12 C6_12 1.371(7) . ?
N10_12 C9_12 1.409(7) . ?
N10_12 C18_12 1.469(6) . ?
N11_12 C4_12 1.334(8) . ?
N11_12 H11A_12 0.8800 . ?
N11_12 H11B_12 0.8800 . ?
C2_12 C7_12 1.437(7) . ?
C6_12 C7_12 1.375(8) . ?
C9_12 C12_12 1.481(7) . ?
C12_12 C13_12 1.370(9) . ?
C12_12 C17_12 1.411(7) . ?
C13_12 C14_12 1.390(9) . ?
C13_12 H13_12 0.9500 . ?
C14_12 C15_12 1.391(9) . ?
C14_12 H14_12 0.9500 . ?
C15_12 C16_12 1.375(11) . ?
C15_12 H15_12 0.9500 . ?
C16_12 C17_12 1.406(8) . ?
C16_12 H16_12 0.9500 . ?
C17_12 H17_12 0.9500 . ?
C18_12 C22_12 1.552(8) . ?
C18_12 H18_12 1.0000 . ?
C20_12 C28_12 1.523(9) . ?
C20_12 C21_12 1.539(10) . ?
C20_12 H20_12 1.0000 . ?
C21_12 C22_12 1.548(8) . ?
C21_12 H21_12 1.0000 . ?
C22_12 H22_12 1.0000 . ?
C24_12 C26_12 1.501(8) . ?
C24_12 C27_12 1.505(8) . ?
C26_12 H26A_12 0.9800 . ?
C26_12 H26B_12 0.9800 . ?
C26_12 H26C_12 0.9800 . ?
C27_12 H27A_12 0.9800 . ?
C27_12 H27B_12 0.9800 . ?
C27_12 H27C_12 0.9800 . ?
C28_12 O29_12^b 1.40(2) . ?
C28_12 O29_12^a 1.423(13) . ?
C28_12 H28A_12^a 0.9900 . ?
C28_12 H28B_12^a 0.9900 . ?
C28_12 H28A_12^b 0.9900 . ?
C28_12 H28B_12^b 0.9900 . ?
O29_12^a Si30_12^a 1.643(10) . ?
Si30_12^a C31_12^a 1.880(13) . ?
Si30_12^a C33_12^a 1.885(14) . ?
Si30_12^a C32_12^a 1.919(14) . ?
C31_12^a H31A_12^a 0.9800 . ?
C31_12^a H31B_12^a 0.9800 . ?
C31_12^a H31C_12^a 0.9800 . ?
C32_12^a H32A_12^a 0.9800 . ?
C32_12^a H32B_12^a 0.9800 . ?
C32_12^a H32C_12^a 0.9800 . ?
C33_12^a C34_12^a 1.492(18) . ?
C33_12^a C36_12^a 1.519(16) . ?
C33_12^a C35_12^a 1.534(17) . ?
C34_12^a H34A_12^a 0.9800 . ?
C34_12^a H34B_12^a 0.9800 . ?
C34_12^a H34C_12^a 0.9800 . ?
C35_12^a H35A_12^a 0.9800 . ?
C35_12^a H35B_12^a 0.9800 . ?
C35_12^a H35C_12^a 0.9800 . ?
C36_12^a H36A_12^a 0.9800 . ?
C36_12^a H36B_12^a 0.9800 . ?
C36_12^a H36C_12^a 0.9800 . ?
O29_12^b Si30_12^b 1.63(2) . ?
Si30_12^b C32_12^b 1.84(3) . ?
Si30_12^b C31_12^b 1.88(2) . ?
Si30_12^b C33_12^b 1.94(2) . ?
C31_12^b H31D_12^b 0.9800 . ?
C31_12^b H31E_12^b 0.9800 . ?
C31_12^b H31F_12^b 0.9800 . ?
C32_12^b H32D_12^b 0.9800 . ?
C32_12^b H32E_12^b 0.9800 . ?
C32_12^b H32F_12^b 0.9800 . ?
C33_12^b C35_12^b 1.53(3) . ?
C33_12^b C36_12^b 1.53(3) . ?
C33_12^b C34_12^b 1.55(3) . ?
C34_12^b H34D_12^b 0.9800 . ?
C34_12^b H34E_12^b 0.9800 . ?
C34_12^b H34F_12^b 0.9800 . ?
C35_12^b H35D_12^b 0.9800 . ?
C35_12^b H35E_12^b 0.9800 . ?
C35_12^b H35F_12^b 0.9800 . ?
C36_12^b H36D_12^b 0.9800 . ?
C36_12^b H36E_12^b 0.9800 . ?
C36_12^b H36F_12^b 0.9800 . ?
Si30_13 O29_13 1.630(6) . ?
Si30_13 C31_13 1.865(13) . ?
Si30_13 C33_13 1.865(11) . ?
Si30_13 C32_13 1.895(13) . ?
O1_13 C2_13 1.237(7) . ?
O23_13 C22_13 1.409(8) . ?
O23_13 C24_13 1.436(8) . ?
O25_13 C24_13 1.417(10) . ?
O25_13 C21_13 1.419(8) . ?
O29_13 C28_13 1.431(9) . ?
O19_13 C18_13 1.404(7) . ?
O19_13 C20_13 1.457(7) . ?
N3_13 C2_13 1.378(8) . ?
N3_13 C4_13 1.398(7) . ?
N3_13 H3_13 0.8800 . ?
N5_13 C4_13 1.305(8) . ?
N5_13 C6_13 1.368(7) . ?
N8_13 C9_13 1.312(7) . ?
N8_13 C7_13 1.387(7) . ?
N10_13 C6_13 1.381(7) . ?
N10_13 C9_13 1.384(7) . ?
N10_13 C18_13 1.466(6) . ?
N11_13 C4_13 1.326(8) . ?
N11_13 H11A_13 0.8800 . ?
N11_13 H11B_13 0.8800 . ?
C2_13 C7_13 1.413(8) . ?
C6_13 C7_13 1.373(7) . ?
C9_13 C12_13 1.483(7) . ?
C12_13 C17_13 1.386(8) . ?
C12_13 C13_13 1.398(8) . ?
C13_13 C14_13 1.399(8) . ?
C13_13 H13_13 0.9500 . ?
C14_13 C15_13 1.368(10) . ?
C14_13 H14_13 0.9500 . ?
C15_13 C16_13 1.379(9) . ?
C15_13 H15_13 0.9500 . ?
C16_13 C17_13 1.407(8) . ?
C16_13 H16_13 0.9500 . ?
C17_13 H17_13 0.9500 . ?
C18_13 C22_13 1.539(7) . ?
C18_13 H18_13 1.0000 . ?
C20_13 C28_13 1.482(10) . ?
C20_13 C21_13 1.543(9) . ?
C20_13 H20_13 1.0000 . ?
C21_13 C22_13 1.539(9) . ?
C21_13 H21_13 1.0000 . ?
C22_13 H22_13 1.0000 . ?
C24_13 C26_13 1.506(10) . ?
C24_13 C27_13 1.509(10) . ?
C26_13 H26A_13 0.9800 . ?
C26_13 H26B_13 0.9800 . ?
C26_13 H26C_13 0.9800 . ?
C27_13 H27A_13 0.9800 . ?
C27_13 H27B_13 0.9800 . ?
C27_13 H27C_13 0.9800 . ?
C28_13 H28A_13 0.9900 . ?
C28_13 H28B_13 0.9900 . ?
C31_13 H31A_13 0.9800 . ?
C31_13 H31B_13 0.9800 . ?
C31_13 H31C_13 0.9800 . ?
C32_13 H32A_13 0.9800 . ?
C32_13 H32B_13 0.9800 . ?
C32_13 H32C_13 0.9800 . ?
C33_13 C34_13 1.475(16) . ?
C33_13 C36_13 1.514(15) . ?
C33_13 C35_13 1.535(16) . ?
C34_13 H34A_13 0.9800 . ?
C34_13 H34B_13 0.9800 . ?
C34_13 H34C_13 0.9800 . ?
C35_13 H35A_13 0.9800 . ?
C35_13 H35B_13 0.9800 . ?
C35_13 H35C_13 0.9800 . ?
C36_13 H36A_13 0.9800 . ?
C36_13 H36B_13 0.9800 . ?
C36_13 H36C_13 0.9800 . ?
O1_14 C2_14 1.213(8) . ?
O19_14 C18_14 1.361(11) . ?
O19_14 C20_14 1.449(11) . ?
O23_14 C22_14 1.430(11) . ?
O23_14 C24_14 1.439(9) . ?
O25_14 C24_14 1.349(13) . ?
O25_14 C21_14 1.424(12) . ?
N3_14 C4_14 1.386(8) . ?
N3_14 C2_14 1.394(8) . ?
N3_14 H3_14 0.8800 . ?
N5_14 C4_14 1.308(9) . ?
N5_14 C6_14 1.362(10) . ?
N11_14 C4_14 1.345(9) . ?
N11_14 H11A_14 0.8800 . ?
N11_14 H11B_14 0.8800 . ?
C2_14 C7_14 1.433(8) . ?
C6_14 C7_14 1.351(10) . ?
C6_14 N10_14 1.384(9) . ?
C7_14 N8_14 1.387(9) . ?
N8_14 C9_14 1.309(9) . ?
C9_14 N10_14 1.362(10) . ?
C9_14 C12_14 1.471(10) . ?
N10_14 C18_14 1.477(9) . ?
C12_14 C13_14 1.368(11) . ?
C12_14 C17_14 1.396(11) . ?
C13_14 C14_14 1.390(10) . ?
C13_14 H13_14 0.9500 . ?
C14_14 C15_14 1.379(12) . ?
C14_14 H14_14 0.9500 . ?
C15_14 C16_14 1.374(14) . ?
C15_14 H15_14 0.9500 . ?
C16_14 C17_14 1.383(13) . ?
C16_14 H16_14 0.9500 . ?
C17_14 H17_14 0.9500 . ?
C18_14 C22_14 1.509(13) . ?
C18_14 H18_14 1.0000 . ?
C20_14 C21_14 1.504(14) . ?
C20_14 C28_14 1.506(14) . ?
C20_14 H20_14 1.0000 . ?
C21_14 C22_14 1.535(11) . ?
C21_14 H21_14 1.0000 . ?
C22_14 H22_14 1.0000 . ?
C24_14 C26_14 1.422(16) . ?
C24_14 C27_14 1.533(18) . ?
C26_14 H26A_14 0.9800 . ?
C26_14 H26B_14 0.9800 . ?
C26_14 H26C_14 0.9800 . ?
C27_14 H27A_14 0.9800 . ?
C27_14 H27B_14 0.9800 . ?
C27_14 H27C_14 0.9800 . ?
C28_14 O29_14^b 1.41(2) . ?
C28_14 O29_14^a 1.43(2) . ?
C28_14 H28A_14^a 0.9900 . ?
C28_14 H28B_14^a 0.9900 . ?
C28_14 H28A_14^b 0.9900 . ?
C28_14 H28B_14^b 0.9900 . ?
O29_14^a Si30_14^a 1.70(2) . ?
Si30_14^a C33_14^a 1.836(19) . ?
Si30_14^a C31_14^a 1.87(2) . ?
Si30_14^a C32_14^a 1.92(2) . ?
C31_14^a H31A_14^a 0.9800 . ?
C31_14^a H31B_14^a 0.9800 . ?
C31_14^a H31C_14^a 0.9800 . ?
C32_14^a H32A_14^a 0.9800 . ?
C32_14^a H32B_14^a 0.9800 . ?
C32_14^a H32C_14^a 0.9800 . ?
C33_14^a C36_14^a 1.54(2) . ?
C33_14^a C35_14^a 1.55(2) . ?
C33_14^a C34_14^a 1.55(3) . ?
C34_14^a H34A_14^a 0.9800 . ?
C34_14^a H34B_14^a 0.9800 . ?
C34_14^a H34C_14^a 0.9800 . ?
C35_14^a H35A_14^a 0.9800 . ?
C35_14^a H35B_14^a 0.9800 . ?
C35_14^a H35C_14^a 0.9800 . ?
C36_14^a H36A_14^a 0.9800 . ?
C36_14^a H36B_14^a 0.9800 . ?
C36_14^a H36C_14^a 0.9800 . ?
O29_14^b Si30_14^b 1.628(18) . ?
Si30_14^b C32_14^b 1.82(2) . ?
Si30_14^b C33_14^b 1.84(2) . ?
Si30_14^b C31_14^b 1.98(2) . ?
C31_14^b H31D_14^b 0.9800 . ?
C31_14^b H31E_14^b 0.9800 . ?
C31_14^b H31F_14^b 0.9800 . ?
C32_14^b H32D_14^b 0.9800 . ?
C32_14^b H32E_14^b 0.9800 . ?
C32_14^b H32F_14^b 0.9800 . ?
C33_14^b C35_14^b 1.50(3) . ?
C33_14^b C36_14^b 1.51(2) . ?
C33_14^b C34_14^b 1.57(3) . ?
C34_14^b H34D_14^b 0.9800 . ?
C34_14^b H34E_14^b 0.9800 . ?
C34_14^b H34F_14^b 0.9800 . ?
C35_14^b H35D_14^b 0.9800 . ?
C35_14^b H35E_14^b 0.9800 . ?
C35_14^b H35F_14^b 0.9800 . ?
C36_14^b H36D_14^b 0.9800 . ?
C36_14^b H36E_14^b 0.9800 . ?
C36_14^b H36F_14^b 0.9800 . ?
O1_15 C2_15 1.233(8) . ?
O19_15 C18_15 1.400(13) . ?
O19_15 C20_15 1.407(15) . ?
O23_15 C24_15 1.419(12) . ?
O23_15 C22_15 1.431(9) . ?
O25_15 C24_15 1.419(15) . ?
O25_15 C21_15 1.430(11) . ?
N3_15 C4_15 1.374(9) . ?
N3_15 C2_15 1.406(8) . ?
N3_15 H3_15 0.8800 . ?
N5_15 C4_15 1.311(10) . ?
N5_15 C6_15 1.350(10) . ?
N8_15 C9_15 1.312(10) . ?
N8_15 C7_15 1.386(10) . ?
N10_15 C6_15 1.351(10) . ?
N10_15 C9_15 1.370(11) . ?
N10_15 C18_15 1.485(9) . ?
N11_15 C4_15 1.346(10) . ?
N11_15 H11A_15 0.8800 . ?
N11_15 H11B_15 0.8800 . ?
C2_15 C7_15 1.418(10) . ?
C6_15 C7_15 1.393(10) . ?
C9_15 C12_15 1.485(12) . ?
C12_15 C13_15 1.377(15) . ?
C12_15 C17_15 1.430(15) . ?
C13_15 C14_15 1.393(12) . ?
C13_15 H13_15 0.9500 . ?
C14_15 C15_15 1.348(19) . ?
C14_15 H14_15 0.9500 . ?
C15_15 C16_15 1.36(2) . ?
C15_15 H15_15 0.9500 . ?
C16_15 C17_15 1.396(17) . ?
C16_15 H16_15 0.9500 . ?
C17_15 H17_15 0.9500 . ?
C18_15 C22_15 1.545(12) . ?
C18_15 H18_15 1.0000 . ?
C20_15 C28_15 1.470(13) . ?
C20_15 C21_15 1.563(16) . ?
C20_15 H20_15 1.0000 . ?
C21_15 C22_15 1.522(15) . ?
C21_15 H21_15 1.0000 . ?
C22_15 H22_15 1.0000 . ?
C24_15 C27_15 1.515(14) . ?
C24_15 C26_15 1.522(17) . ?
C26_15 H26A_15 0.9800 . ?
C26_15 H26B_15 0.9800 . ?
C26_15 H26C_15 0.9800 . ?
C27_15 H27A_15 0.9800 . ?
C27_15 H27B_15 0.9800 . ?
C27_15 H27C_15 0.9800 . ?
C28_15 O29_15^a 1.413(7) . ?
C28_15 O29_15^c 1.418(7) . ?
C28_15 O29_15^b 1.421(7) . ?
C28_15 H28A_15^a 0.9900 . ?
C28_15 H28B_15^a 0.9900 . ?
C28_15 H28A_15^b 0.9900 . ?
C28_15 H28B_15^b 0.9900 . ?
C28_15 H28A_15^c 0.9900 . ?
C28_15 H28B_15^c 0.9900 . ?
O29_15^a Si30_15^a 1.663(6) . ?
Si30_15^a C32_15^a 1.879(6) . ?
Si30_15^a C33_15^a 1.879(6) . ?
Si30_15^a C31_15^a 1.880(6) . ?
C31_15^a H31A_15^a 0.9800 . ?
C31_15^a H31B_15^a 0.9800 . ?
C31_15^a H31C_15^a 0.9800 . ?
C32_15^a H32A_15^a 0.9800 . ?
C32_15^a H32B_15^a 0.9800 . ?
C32_15^a H32C_15^a 0.9800 . ?
C33_15^a C34_15^a 1.538(7) . ?
C33_15^a C35_15^a 1.538(7) . ?
C33_15^a C36_15^a 1.539(7) . ?
C34_15^a H34A_15^a 0.9800 . ?
C34_15^a H34B_15^a 0.9800 . ?
C34_15^a H34C_15^a 0.9800 . ?
C35_15^a H35A_15^a 0.9800 . ?
C35_15^a H35B_15^a 0.9800 . ?
C35_15^a H35C_15^a 0.9800 . ?
C36_15^a H36A_15^a 0.9800 . ?
C36_15^a H36B_15^a 0.9800 . ?
C36_15^a H36C_15^a 0.9800 . ?
Si30_15^b O29_15^b 1.641(6) . ?
Si30_15^b C32_15^b 1.881(7) . ?
Si30_15^b C33_15^b 1.883(6) . ?
Si30_15^b C31_15^b 1.884(7) . ?
C31_15^b H31D_15^b 0.9800 . ?
C31_15^b H31E_15^b 0.9800 . ?
C31_15^b H31F_15^b 0.9800 . ?
C32_15^b H32D_15^b 0.9800 . ?
C32_15^b H32E_15^b 0.9800 . ?
C32_15^b H32F_15^b 0.9800 . ?
C33_15^b C36_15^b 1.538(7) . ?
C33_15^b C34_15^b 1.539(7) . ?
C33_15^b C35_15^b 1.539(7) . ?
C34_15^b H34D_15^b 0.9800 . ?
C34_15^b H34E_15^b 0.9800 . ?
C34_15^b H34F_15^b 0.9800 . ?
C35_15^b H35D_15^b 0.9800 . ?
C35_15^b H35E_15^b 0.9800 . ?
C35_15^b H35F_15^b 0.9800 . ?
C36_15^b H36D_15^b 0.9800 . ?
C36_15^b H36E_15^b 0.9800 . ?
C36_15^b H36F_15^b 0.9800 . ?
Si30_15^c O29_15^c 1.648(7) . ?
Si30_15^c C32_15^c 1.881(7) . ?
Si30_15^c C31_15^c 1.882(7) . ?
Si30_15^c C33_15^c 1.882(6) . ?
C31_15^c H31G_15^c 0.9800 . ?
C31_15^c H31H_15^c 0.9800 . ?
C31_15^c H31I_15^c 0.9800 . ?
C32_15^c H32G_15^c 0.9800 . ?
C32_15^c H32H_15^c 0.9800 . ?
C32_15^c H32I_15^c 0.9800 . ?
C33_15^c C34_15^c 1.538(7) . ?
C33_15^c C36_15^c 1.538(7) . ?
C33_15^c C35_15^c 1.539(7) . ?
C34_15^c H34G_15^c 0.9800 . ?
C34_15^c H34H_15^c 0.9800 . ?
C34_15^c H34I_15^c 0.9800 . ?
C35_15^c H35G_15^c 0.9800 . ?
C35_15^c H35H_15^c 0.9800 . ?
C35_15^c H35I_15^c 0.9800 . ?
C36_15^c H36G_15^c 0.9800 . ?
C36_15^c H36H_15^c 0.9800 . ?
C36_15^c H36I_15^c 0.9800 . ?
O1_16 C2_16 1.250(7) . ?
O19_16 C18_16 1.399(8) . ?
O19_16 C20_16 1.456(9) . ?
O23_16 C24_16 1.411(10) . ?
O23_16 C22_16 1.425(8) . ?
O25_16 C21_16 1.445(10) . ?
O25_16 C24_16 1.448(13) . ?
N3_16 C4_16 1.371(7) . ?
N3_16 C2_16 1.381(7) . ?
N3_16 H3_16 0.8800 . ?
N5_16 C4_16 1.319(7) . ?
N5_16 C6_16 1.353(7) . ?
N8_16 C9_16 1.308(8) . ?
N8_16 C7_16 1.371(7) . ?
N10_16 C6_16 1.385(7) . ?
N10_16 C9_16 1.395(8) . ?
N10_16 C18_16 1.471(7) . ?
N11_16 C4_16 1.343(7) . ?
N11_16 H11A_16 0.8800 . ?
N11_16 H11B_16 0.8800 . ?
C2_16 C7_16 1.425(7) . ?
C6_16 C7_16 1.371(8) . ?
C9_16 C12_16 1.478(7) . ?
C12_16 C13_16 1.388(10) . ?
C12_16 C17_16 1.397(9) . ?
C13_16 C14_16 1.411(8) . ?
C13_16 H13_16 0.9500 . ?
C14_16 C15_16 1.372(11) . ?
C14_16 H14_16 0.9500 . ?
C15_16 C16_16 1.368(13) . ?
C15_16 H15_16 0.9500 . ?
C16_16 C17_16 1.399(9) . ?
C16_16 H16_16 0.9500 . ?
C17_16 H17_16 0.9500 . ?
C18_16 C22_16 1.540(8) . ?
C18_16 H18_16 1.0000 . ?
C20_16 C21_16 1.514(11) . ?
C20_16 C28_16 1.528(11) . ?
C20_16 H20_16 1.0000 . ?
C21_16 C22_16 1.537(10) . ?
C21_16 H21_16 1.0000 . ?
C22_16 H22_16 1.0000 . ?
C24_16 C27_16 1.488(12) . ?
C24_16 C26_16 1.523(12) . ?
C26_16 H26A_16 0.9800 . ?
C26_16 H26B_16 0.9800 . ?
C26_16 H26C_16 0.9800 . ?
C27_16 H27A_16 0.9800 . ?
C27_16 H27B_16 0.9800 . ?
C27_16 H27C_16 0.9800 . ?
C28_16 O29_16^a 1.379(19) . ?
C28_16 O29_16^b 1.43(2) . ?
C28_16 H28A_16^a 0.9900 . ?
C28_16 H28B_16^a 0.9900 . ?
C28_16 H28A_16^b 0.9900 . ?
C28_16 H28B_16^b 0.9900 . ?
O29_16^a Si30_16^a 1.615(18) . ?
Si30_16^a C33_16^a 1.861(19) . ?
Si30_16^a C31_16^a 1.87(2) . ?
Si30_16^a C32_16^a 1.877(16) . ?
C31_16^a H31A_16^a 0.9800 . ?
C31_16^a H31B_16^a 0.9800 . ?
C31_16^a H31C_16^a 0.9800 . ?
C32_16^a H32A_16^a 0.9800 . ?
C32_16^a H32B_16^a 0.9800 . ?
C32_16^a H32C_16^a 0.9800 . ?
C33_16^a C35_16^a 1.53(2) . ?
C33_16^a C36_16^a 1.55(2) . ?
C33_16^a C34_16^a 1.56(2) . ?
C34_16^a H34A_16^a 0.9800 . ?
C34_16^a H34B_16^a 0.9800 . ?
C34_16^a H34C_16^a 0.9800 . ?
C35_16^a H35A_16^a 0.9800 . ?
C35_16^a H35B_16^a 0.9800 . ?
C35_16^a H35C_16^a 0.9800 . ?
C36_16^a H36A_16^a 0.9800 . ?
C36_16^a H36B_16^a 0.9800 . ?
C36_16^a H36C_16^a 0.9800 . ?
Si30_16^b O29_16^b 1.646(19) . ?
Si30_16^b C33_16^b 1.85(2) . ?
Si30_16^b C31_16^b 1.87(2) . ?
Si30_16^b C32_16^b 1.91(2) . ?
C31_16^b H31D_16^b 0.9800 . ?
C31_16^b H31E_16^b 0.9800 . ?
C31_16^b H31F_16^b 0.9800 . ?
C32_16^b H32D_16^b 0.9800 . ?
C32_16^b H32E_16^b 0.9800 . ?
C32_16^b H32F_16^b 0.9800 . ?
C33_16^b C35_16^b 1.52(2) . ?
C33_16^b C34_16^b 1.55(3) . ?
C33_16^b C36_16^b 1.56(2) . ?
C34_16^b H34D_16^b 0.9800 . ?
C34_16^b H34E_16^b 0.9800 . ?
C34_16^b H34F_16^b 0.9800 . ?
C35_16^b H35D_16^b 0.9800 . ?
C35_16^b H35E_16^b 0.9800 . ?
C35_16^b H35F_16^b 0.9800 . ?
C36_16^b H36D_16^b 0.9800 . ?
C36_16^b H36E_16^b 0.9800 . ?
C36_16^b H36F_16^b 0.9800 . ?
O41_21^a C42_21 1.252(9) . ?
O42_21^b C44_21 1.335(14) . ?
O49_21 N48_21 1.236(16) . ?
O50_21 N48_21 1.195(14) . ?
O52_21 N51_21 1.167(10) . ?
O53_21 N51_21 1.269(12) . ?
O55_21 N54_21 1.202(10) . ?
O56_21 N54_21 1.223(11) . ?
N48_21 C47_21 1.439(10) . ?
N51_21 C43_21 1.444(10) . ?
N54_21 C45_21 1.461(9) . ?
C42_21 C47_21 1.396(9) . ?
C42_21 C43_21 1.425(9) . ?
C42_21 H42_21^b 0.9500 . ?
C43_21 C44_21 1.383(9) . ?
C44_21 C45_21 1.373(10) . ?
C44_21 H44_21^a 0.9500 . ?
C45_21 C46_21 1.405(10) . ?
C46_21 C47_21 1.406(10) . ?
C46_21 H46_21 0.9500 . ?
O41_22 C42_22 1.219(7) . ?
O49_22 N48_22 1.231(7) . ?
O50_22 N48_22 1.227(7) . ?
O52_22 N51_22 1.207(7) . ?
O53_22 N51_22 1.236(7) . ?
O55_22 N54_22 1.236(6) . ?
O56_22 N54_22 1.216(6) . ?
N48_22 C47_22 1.456(6) . ?
N51_22 C43_22 1.466(7) . ?
N54_22 C45_22 1.448(7) . ?
C42_22 C43_22 1.467(7) . ?
C42_22 C47_22 1.471(7) . ?
C43_22 C44_22 1.377(8) . ?
C44_22 C45_22 1.378(7) . ?
C44_22 H44_22 0.9500 . ?
C45_22 C46_22 1.402(7) . ?
C46_22 C47_22 1.360(7) . ?
C46_22 H46_22 0.9500 . ?
C61_31 C62_31 1.515(7) . ?
C61_31 H61A_31 0.9800 . ?
C61_31 H61B_31 0.9800 . ?
C61_31 H61C_31 0.9800 . ?
C62_31 C63_31 1.521(7) . ?
C62_31 H62A_31 0.9900 . ?
C62_31 H62B_31 0.9900 . ?
C63_31 C64_31 1.516(7) . ?
C63_31 H63A_31 0.9900 . ?
C63_31 H63B_31 0.9900 . ?
C64_31 C65_31 1.511(7) . ?
C64_31 H64A_31 0.9900 . ?
C64_31 H64B_31 0.9900 . ?
C65_31 C66_31 1.515(7) . ?
C65_31 H65A_31 0.9900 . ?
C65_31 H65B_31 0.9900 . ?
C66_31 H66A_31 0.9800 . ?
C66_31 H66B_31 0.9800 . ?
C66_31 H66C_31 0.9800 . ?
C61_32^a C62_32^a 1.504(7) . ?
C61_32^a H61A_32^a 0.9800 . ?
C61_32^a H61B_32^a 0.9800 . ?
C61_32^a H61C_32^a 0.9800 . ?
C62_32^a C63_32^a 1.521(7) . ?
C62_32^a H62A_32^a 0.9900 . ?
C62_32^a H62B_32^a 0.9900 . ?
C63_32^a C64_32^a 1.519(7) . ?
C63_32^a H63A_32^a 0.9900 . ?
C63_32^a H63B_32^a 0.9900 . ?
C64_32^a C65_32^a 1.524(7) . ?
C64_32^a H64A_32^a 0.9900 . ?
C64_32^a H64B_32^a 0.9900 . ?
C65_32^a C66_32^a 1.521(7) . ?
C65_32^a H65A_32^a 0.9900 . ?
C65_32^a H65B_32^a 0.9900 . ?
C66_32^a H66A_32^a 0.9800 . ?
C66_32^a H66B_32^a 0.9800 . ?
C66_32^a H66C_32^a 0.9800 . ?
C61_33 C62_33 1.512(7) . ?
C61_33 H61A_33 0.9800 . ?
C61_33 H61B_33 0.9800 . ?
C61_33 H61C_33 0.9800 . ?
C62_33 C63_33 1.518(7) . ?
C62_33 H62A_33 0.9900 . ?
C62_33 H62B_33 0.9900 . ?
C63_33 C64_33 1.506(7) . ?
C63_33 H63A_33 0.9900 . ?
C63_33 H63B_33 0.9900 . ?
C64_33 C65_33 1.512(7) . ?
C64_33 H64A_33 0.9900 . ?
C64_33 H64B_33 0.9900 . ?
C65_33 C66_33 1.523(7) . ?
C65_33 H65A_33 0.9900 . ?
C65_33 H65B_33 0.9900 . ?
C66_33 H66A_33 0.9800 . ?
C66_33 H66B_33 0.9800 . ?
C66_33 H66C_33 0.9800 . ?
C61_34^a C62_34^a 1.507(7) . ?
C61_34^a H61A_34^a 0.9800 . ?
C61_34^a H61B_34^a 0.9800 . ?
C61_34^a H61C_34^a 0.9800 . ?
C62_34^a C63_34^a 1.521(7) . ?
C62_34^a H62A_34^a 0.9900 . ?
C62_34^a H62B_34^a 0.9900 . ?
C63_34^a C64_34^a 1.521(7) . ?
C63_34^a H63A_34^a 0.9900 . ?
C63_34^a H63B_34^a 0.9900 . ?
C64_34^a C65_34^a 1.514(7) . ?
C64_34^a H64A_34^a 0.9900 . ?
C64_34^a H64B_34^a 0.9900 . ?
C65_34^a C66_34^a 1.524(7) . ?
C65_34^a H65A_34^a 0.9900 . ?
C65_34^a H65B_34^a 0.9900 . ?
C66_34^a H66A_34^a 0.9800 . ?
C66_34^a H66B_34^a 0.9800 . ?
C66_34^a H66C_34^a 0.9800 . ?
C61_35^a C62_35^a 1.520(7) . ?
C61_35^a H61A_35^a 0.9800 . ?
C61_35^a H61B_35^a 0.9800 . ?
C61_35^a H61C_35^a 0.9800 . ?
C62_35^a C63_35^a 1.518(7) . ?
C62_35^a H62A_35^a 0.9900 . ?
C62_35^a H62B_35^a 0.9900 . ?
C63_35^a C64_35^a 1.516(7) . ?
C63_35^a H63A_35^a 0.9900 . ?
C63_35^a H63B_35^a 0.9900 . ?
C64_35^a C65_35^a 1.517(7) . ?
C64_35^a H64A_35^a 0.9900 . ?
C64_35^a H64B_35^a 0.9900 . ?
C65_35^a C66_35^a 1.520(7) . ?
C65_35^a H65A_35^a 0.9900 . ?
C65_35^a H65B_35^a 0.9900 . ?
C66_35^a H66A_35^a 0.9800 . ?
C66_35^a H66B_35^a 0.9800 . ?
C66_35^a H66C_35^a 0.9800 . ?
C61_37^a C62_37^a 1.513(7) . ?
C61_37^a H61A_37^a 0.9800 . ?
C61_37^a H61B_37^a 0.9800 . ?
C61_37^a H61C_37^a 0.9800 . ?
C62_37^a C63_37^a 1.510(7) . ?
C62_37^a H62A_37^a 0.9900 . ?
C62_37^a H62B_37^a 0.9900 . ?
C63_37^a C64_37^a 1.517(7) . ?
C63_37^a H63A_37^a 0.9900 . ?
C63_37^a H63B_37^a 0.9900 . ?
C64_37^a C65_37^a 1.522(7) . ?
C64_37^a H64A_37^a 0.9900 . ?
C64_37^a H64B_37^a 0.9900 . ?
C65_37^a C66_37^a 1.521(7) . ?
C65_37^a H65A_37^a 0.9900 . ?
C65_37^a H65B_37^a 0.9900 . ?
C66_37^a H66A_37^a 0.9800 . ?
C66_37^a H66B_37^a 0.9800 . ?
C66_37^a H66C_37^a 0.9800 . ?
C61_38^a C62_38^a 1.521(7) . ?
C61_38^a H61A_38^a 0.9800 . ?
C61_38^a H61B_38^a 0.9800 . ?
C61_38^a H61C_38^a 0.9800 . ?
C62_38^a C63_38^a 1.514(7) . ?
C62_38^a H62A_38^a 0.9900 . ?
C62_38^a H62B_38^a 0.9900 . ?
C63_38^a C64_38^a 1.519(7) . ?
C63_38^a H63A_38^a 0.9900 . ?
C63_38^a H63B_38^a 0.9900 . ?
C64_38^a C65_38^a 1.514(7) . ?
C64_38^a H64A_38^a 0.9900 . ?
C64_38^a H64B_38^a 0.9900 . ?
C65_38^a C66_38^a 1.521(7) . ?
C65_38^a H65A_38^a 0.9900 . ?
C65_38^a H65B_38^a 0.9900 . ?
C66_38^a H66A_38^a 0.9800 . ?
C66_38^a H66B_38^a 0.9800 . ?
C66_38^a H66C_38^a 0.9800 . ?
C61_39^a C62_39^a 1.518(7) . ?
C61_39^a H61D_39^a 0.9800 . ?
C61_39^a H61E_39^a 0.9800 . ?
C61_39^a H61F_39^a 0.9800 . ?
C62_39^a C63_39^a 1.519(7) . ?
C62_39^a H62C_39^a 0.9900 . ?
C62_39^a H62D_39^a 0.9900 . ?
C63_39^a C64_39^a 1.521(7) . ?
C63_39^a H63C_39^a 0.9900 . ?
C63_39^a H63D_39^a 0.9900 . ?
C64_39^a C65_39^a 1.519(7) . ?
C64_39^a H64C_39^a 0.9900 . ?
C64_39^a H64D_39^a 0.9900 . ?
C65_39^a C66_39^a 1.518(7) . ?
C65_39^a H65C_39^a 0.9900 . ?
C65_39^a H65D_39^a 0.9900 . ?
C66_39^a H66D_39^a 0.9800 . ?
C66_39^a H66E_39^a 0.9800 . ?
C66_39^a H66F_39^a 0.9800 . ?
C61_40^a C62_40^a 1.520(7) . ?
C61_40^a H61A_40^a 0.9800 . ?
C61_40^a H61B_40^a 0.9800 . ?
C61_40^a H61C_40^a 0.9800 . ?
C62_40^a C63_40^a 1.519(7) . ?
C62_40^a H62A_40^a 0.9900 . ?
C62_40^a H62B_40^a 0.9900 . ?
C63_40^a C64_40^a 1.520(7) . ?
C63_40^a H63A_40^a 0.9900 . ?
C63_40^a H63B_40^a 0.9900 . ?
C64_40^a C65_40^a 1.521(7) . ?
C64_40^a H64A_40^a 0.9900 . ?
C64_40^a H64B_40^a 0.9900 . ?
C65_40^a C66_40^a 1.519(7) . ?
C65_40^a H65A_40^a 0.9900 . ?
C65_40^a H65B_40^a 0.9900 . ?
C66_40^a H66A_40^a 0.9800 . ?
C66_40^a H66B_40^a 0.9800 . ?
C66_40^a H66C_40^a 0.9800 . ?
C61_40^b C62_40^b 1.519(7) . ?
C61_40^b H61D_40^b 0.9800 . ?
C61_40^b H61E_40^b 0.9800 . ?
C61_40^b H61F_40^b 0.9800 . ?
C62_40^b C63_40^b 1.521(7) . ?
C62_40^b H62C_40^b 0.9900 . ?
C62_40^b H62D_40^b 0.9900 . ?
C63_40^b C64_40^b 1.519(7) . ?
C63_40^b H63C_40^b 0.9900 . ?
C63_40^b H63D_40^b 0.9900 . ?
C64_40^b C65_40^b 1.518(7) . ?
C64_40^b H64C_40^b 0.9900 . ?
C64_40^b H64D_40^b 0.9900 . ?
C65_40^b C66_40^b 1.523(7) . ?
C65_40^b H65C_40^b 0.9900 . ?
C65_40^b H65D_40^b 0.9900 . ?
C66_40^b H66D_40^b 0.9800 . ?
C66_40^b H66E_40^b 0.9800 . ?
C66_40^b H66F_40^b 0.9800 . ?
Cl72_41 C71_41 1.750(17) . ?
Cl73_41 C71_41 1.774(16) . ?
C71_41 H71A_41 0.9900 . ?
C71_41 H71B_41 0.9900 . ?
Cl72_42 C71_42 1.695(11) . ?
Cl73_42 C71_42 1.756(10) . ?
C71_42 H71A_42 0.9900 . ?
C71_42 H71B_42 0.9900 . ?
Cl72_44 C71_44 1.730(10) . ?
Cl73_44 C71_44 1.760(9) . ?
C71_44 H71A_44 0.9900 . ?
C71_44 H71B_44 0.9900 . ?
C71_45 Cl72_45 1.740(7) . ?
C71_45 Cl73_45 1.748(7) . ?
C71_45 H71A_45 0.9900 . ?
C71_45 H71B_45 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 K1 O1_1 83.00(16) 2_556 . ?
O1_1 K1 O1_3_$3 75.94(11) 2_556 2_556 ?
O1_1 K1 O1_3_$3 153.39(11) . 2_556 ?
O1_1 K1 O1_3 153.39(11) 2_556 . ?
O1_1 K1 O1_3 75.93(11) . . ?
O1_3 K1 O1_3 128.48(16) 2_556 . ?
O1_1 K1 O1_4 115.50(11) 2_556 . ?
O1_1 K1 O1_4 130.50(10) . . ?
O1_3 K1 O1_4 74.29(11) 2_556 . ?
O1_3 K1 O1_4 69.15(12) . . ?
O1_1 K1 O1_4_$3 130.50(10) 2_556 2_556 ?
O1_1 K1 O1_4_$3 115.50(11) . 2_556 ?
O1_3 K1 O1_4_$3 69.15(12) 2_556 2_556 ?
O1_3 K1 O1_4_$3 74.29(11) . 2_556 ?
O1_4 K1 O1_4_$3 87.73(16) . 2_556 ?
O1_1 K1 O1_2_$3 70.89(11) 2_556 2_556 ?
O1_1 K1 O1_2_$3 72.90(10) . 2_556 ?
O1_3 K1 O1_2_$3 84.83(11) 2_556 2_556 ?
O1_3 K1 O1_2_$3 116.80(12) . 2_556 ?
O1_4 K1 O1_2_$3 155.11(11) . 2_556 ?
O1_4 K1 O1_2_$3 72.02(10) 2_556 2_556 ?
O1_1 K1 O1_2 72.90(10) 2_556 . ?
O1_1 K1 O1_2 70.89(11) . . ?
O1_3 K1 O1_2 116.80(12) 2_556 . ?
O1_3 K1 O1_2 84.83(11) . . ?
O1_4 K1 O1_2 72.02(10) . . ?
O1_4 K1 O1_2 155.11(11) 2_556 . ?
O1_2 K1 O1_2 130.97(15) 2_556 . ?
O1_8 K2 O1_8_$4 83.4(2) . 2 ?
O1_8 K2 O1_7_$4 154.10(15) . 2 ?
O1_8 K2 O1_7_$4 75.50(15) 2 2 ?
O1_8 K2 O1_7 75.50(15) . . ?
O1_8 K2 O1_7 154.10(15) 2 . ?
O1_7 K2 O1_7 128.5(2) 2 . ?
O1_8 K2 O1_6 116.60(18) . . ?
O1_8 K2 O1_6 128.03(14) 2 . ?
O1_7 K2 O1_6 68.04(19) 2 . ?
O1_7 K2 O1_6 75.82(15) . . ?
O1_8 K2 O1_6_$4 128.03(14) . 2 ?
O1_8 K2 O1_6_$4 116.60(18) 2 2 ?
O1_7 K2 O1_6_$4 75.82(15) 2 2 ?
O1_7 K2 O1_6_$4 68.04(19) . 2 ?
O1_6 K2 O1_6_$4 89.2(3) . 2 ?
O1_8 K2 O1_5 74.03(15) . . ?
O1_8 K2 O1_5 69.02(17) 2 . ?
O1_7 K2 O1_5 84.41(16) 2 . ?
O1_7 K2 O1_5 117.76(19) . . ?
O1_6 K2 O1_5 71.69(15) . . ?
O1_6 K2 O1_5 156.62(14) 2 . ?
O1_8 K2 O1_5_$4 69.02(17) . 2 ?
O1_8 K2 O1_5_$4 74.04(15) 2 2 ?
O1_7 K2 O1_5_$4 117.76(19) 2 2 ?
O1_7 K2 O1_5_$4 84.42(16) . 2 ?
O1_6 K2 O1_5_$4 156.62(14) . 2 ?
O1_6 K2 O1_5_$4 71.69(15) 2 2 ?
O1_5 K2 O1_5_$4 129.84(19) . 2 ?
O1_13 K3 O1_14 114.13(17) . . ?
O1_13 K3 O1_11 154.81(14) . . ?
O1_14 K3 O1_11 71.26(16) . . ?
O1_13 K3 O1_16 74.81(12) . . ?
O1_14 K3 O1_16 75.52(13) . . ?
O1_11 K3 O1_16 83.42(13) . . ?
O1_13 K3 O1_10 127.52(13) . . ?
O1_14 K3 O1_10 86.27(13) . . ?
O1_11 K3 O1_10 76.24(13) . . ?
O1_16 K3 O1_10 156.23(12) . . ?
O1_13 K3 O1_12 70.46(14) . . ?
O1_14 K3 O1_12 154.25(14) . . ?
O1_11 K3 O1_12 116.17(16) . . ?
O1_16 K3 O1_12 128.45(13) . . ?
O1_10 K3 O1_12 72.72(12) . . ?
O1_13 K3 O1_9 87.43(14) . . ?
O1_14 K3 O1_9 130.76(14) . . ?
O1_11 K3 O1_9 72.58(14) . . ?
O1_16 K3 O1_9 68.13(15) . . ?
O1_10 K3 O1_9 115.94(15) . . ?
O1_12 K3 O1_9 73.35(13) . . ?
O1_13 K3 O1_15 74.84(13) . . ?
O1_14 K3 O1_15 72.19(14) . . ?
O1_11 K3 O1_15 128.38(13) . . ?
O1_16 K3 O1_15 120.45(16) . . ?
O1_10 K3 O1_15 66.20(14) . . ?
O1_12 K3 O1_15 85.52(14) . . ?
O1_9 K3 O1_15 156.11(13) . . ?
O1_13 K3 C2_14 119.53(16) . . ?
O1_14 K3 C2_14 15.71(16) . . ?
O1_11 K3 C2_14 59.58(17) . . ?
O1_16 K3 C2_14 65.42(13) . . ?
O1_10 K3 C2_14 93.34(13) . . ?
O1_12 K3 C2_14 166.02(13) . . ?
O1_9 K3 C2_14 115.09(15) . . ?
O1_15 K3 C2_14 87.89(16) . . ?
O1_13 K3 C2_13 15.80(13) . . ?
O1_14 K3 C2_13 119.26(17) . . ?
O1_11 K3 C2_13 166.23(16) . . ?
O1_16 K3 C2_13 90.60(13) . . ?
O1_10 K3 C2_13 111.85(13) . . ?
O1_12 K3 C2_13 58.79(14) . . ?
O1_9 K3 C2_13 93.69(14) . . ?
O1_15 K3 C2_13 65.25(13) . . ?
C2_14 K3 C2_13 128.59(17) . . ?
O29_1 Si30_1 C32_1 108.8(4) . . ?
O29_1 Si30_1 C31_1 110.4(3) . . ?
C32_1 Si30_1 C31_1 109.9(4) . . ?
O29_1 Si30_1 C33_1 104.7(3) . . ?
C32_1 Si30_1 C33_1 112.8(4) . . ?
C31_1 Si30_1 C33_1 110.2(4) . . ?
C2_1 O1_1 K1 128.0(3) . . ?
C18_1 O19_1 C20_1 111.4(4) . . ?
C22_1 O23_1 C24_1 105.9(4) . . ?
C24_1 O25_1 C21_1 108.5(4) . . ?
C28_1 O29_1 Si30_1 122.2(3) . . ?
C4_1 N3_1 C2_1 124.5(4) . . ?
C4_1 N3_1 H3_1 117.8 . . ?
C2_1 N3_1 H3_1 117.8 . . ?
C4_1 N5_1 C6_1 113.4(4) . . ?
C9_1 N8_1 C7_1 105.2(4) . . ?
C6_1 N10_1 C9_1 106.6(4) . . ?
C6_1 N10_1 C18_1 128.4(4) . . ?
C9_1 N10_1 C18_1 124.8(4) . . ?
C4_1 N11_1 H11A_1 120.0 . . ?
C4_1 N11_1 H11B_1 120.0 . . ?
H11A_1 N11_1 H11B_1 120.0 . . ?
O1_1 C2_1 N3_1 120.3(4) . . ?
O1_1 C2_1 C7_1 126.9(4) . . ?
N3_1 C2_1 C7_1 112.7(4) . . ?
N11_1 C4_1 N5_1 119.6(4) . . ?
N11_1 C4_1 N3_1 117.4(4) . . ?
N5_1 C4_1 N3_1 123.0(4) . . ?
N5_1 C6_1 N10_1 127.0(4) . . ?
N5_1 C6_1 C7_1 127.3(4) . . ?
N10_1 C6_1 C7_1 105.7(4) . . ?
N8_1 C7_1 C6_1 110.9(4) . . ?
N8_1 C7_1 C2_1 130.1(4) . . ?
C6_1 C7_1 C2_1 118.8(4) . . ?
N8_1 C9_1 N10_1 111.6(4) . . ?
N8_1 C9_1 C12_1 122.7(4) . . ?
N10_1 C9_1 C12_1 125.7(4) . . ?
C13_1 C12_1 C17_1 120.1(5) . . ?
C13_1 C12_1 C9_1 118.3(4) . . ?
C17_1 C12_1 C9_1 121.6(5) . . ?
C12_1 C13_1 C14_1 120.4(5) . . ?
C12_1 C13_1 H13_1 119.8 . . ?
C14_1 C13_1 H13_1 119.8 . . ?
C13_1 C14_1 C15_1 120.0(5) . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C16_1 C15_1 C14_1 119.5(5) . . ?
C16_1 C15_1 H15_1 120.3 . . ?
C14_1 C15_1 H15_1 120.3 . . ?
C15_1 C16_1 C17_1 121.3(5) . . ?
C15_1 C16_1 H16_1 119.4 . . ?
C17_1 C16_1 H16_1 119.4 . . ?
C16_1 C17_1 C12_1 118.8(5) . . ?
C16_1 C17_1 H17_1 120.6 . . ?
C12_1 C17_1 H17_1 120.6 . . ?
O19_1 C18_1 N10_1 111.3(4) . . ?
O19_1 C18_1 C22_1 106.5(4) . . ?
N10_1 C18_1 C22_1 113.7(4) . . ?
O19_1 C18_1 H18_1 108.4 . . ?
N10_1 C18_1 H18_1 108.4 . . ?
C22_1 C18_1 H18_1 108.4 . . ?
O19_1 C20_1 C28_1 109.6(4) . . ?
O19_1 C20_1 C21_1 106.9(4) . . ?
C28_1 C20_1 C21_1 113.7(4) . . ?
O19_1 C20_1 H20_1 108.9 . . ?
C28_1 C20_1 H20_1 108.9 . . ?
C21_1 C20_1 H20_1 108.9 . . ?
O25_1 C21_1 C22_1 104.6(4) . . ?
O25_1 C21_1 C20_1 109.9(4) . . ?
C22_1 C21_1 C20_1 105.6(4) . . ?
O25_1 C21_1 H21_1 112.1 . . ?
C22_1 C21_1 H21_1 112.1 . . ?
C20_1 C21_1 H21_1 112.1 . . ?
O23_1 C22_1 C21_1 104.8(4) . . ?
O23_1 C22_1 C18_1 106.6(4) . . ?
C21_1 C22_1 C18_1 105.0(4) . . ?
O23_1 C22_1 H22_1 113.2 . . ?
C21_1 C22_1 H22_1 113.2 . . ?
C18_1 C22_1 H22_1 113.2 . . ?
O25_1 C24_1 O23_1 105.3(4) . . ?
O25_1 C24_1 C27_1 109.8(6) . . ?
O23_1 C24_1 C27_1 108.7(6) . . ?
O25_1 C24_1 C26_1 109.7(6) . . ?
O23_1 C24_1 C26_1 110.7(5) . . ?
C27_1 C24_1 C26_1 112.4(5) . . ?
C24_1 C26_1 H26A_1 109.5 . . ?
C24_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C24_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C24_1 C27_1 H27A_1 109.5 . . ?
C24_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C24_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
O29_1 C28_1 C20_1 108.1(4) . . ?
O29_1 C28_1 H28A_1 110.1 . . ?
C20_1 C28_1 H28A_1 110.1 . . ?
O29_1 C28_1 H28B_1 110.1 . . ?
C20_1 C28_1 H28B_1 110.1 . . ?
H28A_1 C28_1 H28B_1 108.4 . . ?
Si30_1 C31_1 H31A_1 109.5 . . ?
Si30_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
Si30_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
Si30_1 C32_1 H32A_1 109.5 . . ?
Si30_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
Si30_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C36_1 C33_1 C34_1 109.0(8) . . ?
C36_1 C33_1 C35_1 109.4(9) . . ?
C34_1 C33_1 C35_1 108.4(7) . . ?
C36_1 C33_1 Si30_1 110.7(6) . . ?
C34_1 C33_1 Si30_1 109.8(5) . . ?
C35_1 C33_1 Si30_1 109.5(5) . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C33_1 C35_1 H35A_1 109.5 . . ?
C33_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C33_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C33_1 C36_1 H36A_1 109.5 . . ?
C33_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C33_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C2_2 O1_2 K1 132.1(3) . . ?
C18_2 O19_2 C20_2 111.6(4) . . ?
C22_2 O23_2 C24_2 104.1(4) . . ?
C24_2 O25_2 C21_2 107.3(5) . . ?
C4_2 N3_2 C2_2 124.2(4) . . ?
C4_2 N3_2 H3_2 117.9 . . ?
C2_2 N3_2 H3_2 117.9 . . ?
C4_2 N5_2 C6_2 111.8(4) . . ?
C9_2 N8_2 C7_2 105.5(4) . . ?
C6_2 N10_2 C9_2 106.2(4) . . ?
C6_2 N10_2 C18_2 128.2(4) . . ?
C9_2 N10_2 C18_2 125.6(4) . . ?
C4_2 N11_2 H11A_2 120.0 . . ?
C4_2 N11_2 H11B_2 120.0 . . ?
H11A_2 N11_2 H11B_2 120.0 . . ?
O1_2 C2_2 N3_2 121.0(4) . . ?
O1_2 C2_2 C7_2 127.4(4) . . ?
N3_2 C2_2 C7_2 111.6(4) . . ?
N5_2 C4_2 N11_2 118.8(4) . . ?
N5_2 C4_2 N3_2 124.7(4) . . ?
N11_2 C4_2 N3_2 116.4(4) . . ?
N5_2 C6_2 C7_2 128.2(4) . . ?
N5_2 C6_2 N10_2 126.2(4) . . ?
C7_2 C6_2 N10_2 105.5(4) . . ?
C6_2 C7_2 N8_2 111.0(4) . . ?
C6_2 C7_2 C2_2 119.3(4) . . ?
N8_2 C7_2 C2_2 129.7(4) . . ?
N8_2 C9_2 N10_2 111.8(4) . . ?
N8_2 C9_2 C12_2 122.2(4) . . ?
N10_2 C9_2 C12_2 126.0(4) . . ?
C13_2 C12_2 C17_2 119.3(5) . . ?
C13_2 C12_2 C9_2 118.4(4) . . ?
C17_2 C12_2 C9_2 122.2(5) . . ?
C12_2 C13_2 C14_2 120.6(5) . . ?
C12_2 C13_2 H13_2 119.7 . . ?
C14_2 C13_2 H13_2 119.7 . . ?
C15_2 C14_2 C13_2 120.2(6) . . ?
C15_2 C14_2 H14_2 119.9 . . ?
C13_2 C14_2 H14_2 119.9 . . ?
C16_2 C15_2 C14_2 119.8(5) . . ?
C16_2 C15_2 H15_2 120.1 . . ?
C14_2 C15_2 H15_2 120.1 . . ?
C15_2 C16_2 C17_2 120.9(5) . . ?
C15_2 C16_2 H16_2 119.5 . . ?
C17_2 C16_2 H16_2 119.5 . . ?
C12_2 C17_2 C16_2 119.1(6) . . ?
C12_2 C17_2 H17_2 120.5 . . ?
C16_2 C17_2 H17_2 120.5 . . ?
O19_2 C18_2 N10_2 111.6(5) . . ?
O19_2 C18_2 C22_2 106.7(4) . . ?
N10_2 C18_2 C22_2 114.0(4) . . ?
O19_2 C18_2 H18_2 108.1 . . ?
N10_2 C18_2 H18_2 108.1 . . ?
C22_2 C18_2 H18_2 108.1 . . ?
O19_2 C20_2 C28_2 113.1(6) . . ?
O19_2 C20_2 C21_2 105.2(5) . . ?
C28_2 C20_2 C21_2 115.0(6) . . ?
O19_2 C20_2 H20_2 107.8 . . ?
C28_2 C20_2 H20_2 107.8 . . ?
C21_2 C20_2 H20_2 107.8 . . ?
O25_2 C21_2 C20_2 110.7(5) . . ?
O25_2 C21_2 C22_2 104.2(5) . . ?
C20_2 C21_2 C22_2 106.1(4) . . ?
O25_2 C21_2 H21_2 111.8 . . ?
C20_2 C21_2 H21_2 111.8 . . ?
C22_2 C21_2 H21_2 111.8 . . ?
O23_2 C22_2 C18_2 106.5(4) . . ?
O23_2 C22_2 C21_2 104.0(4) . . ?
C18_2 C22_2 C21_2 105.1(5) . . ?
O23_2 C22_2 H22_2 113.4 . . ?
C18_2 C22_2 H22_2 113.4 . . ?
C21_2 C22_2 H22_2 113.4 . . ?
O25_2 C24_2 O23_2 105.2(5) . . ?
O25_2 C24_2 C27_2 111.1(7) . . ?
O23_2 C24_2 C27_2 107.4(5) . . ?
O25_2 C24_2 C26_2 112.8(5) . . ?
O23_2 C24_2 C26_2 107.6(6) . . ?
C27_2 C24_2 C26_2 112.3(6) . . ?
C24_2 C26_2 H26A_2 109.5 . . ?
C24_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C24_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C24_2 C27_2 H27A_2 109.5 . . ?
C24_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
C24_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
O29_2^a C28_2 C20_2 116.4(7) . . ?
C20_2 C28_2 O29_2^b 85.3(10) . . ?
O29_2^a C28_2 H28A_2^a 108.2 . . ?
C20_2 C28_2 H28A_2^a 108.2 . . ?
O29_2^a C28_2 H28B_2^a 108.2 . . ?
C20_2 C28_2 H28B_2^a 108.2 . . ?
H28A_2^a C28_2 H28B_2^a 107.3 . . ?
C20_2 C28_2 H28A_2^b 114.4 . . ?
O29_2^b C28_2 H28A_2^b 114.4 . . ?
C20_2 C28_2 H28B_2^b 114.4 . . ?
O29_2^b C28_2 H28B_2^b 114.4 . . ?
H28A_2^b C28_2 H28B_2^b 111.6 . . ?
O29_2^a Si30_2^a C31_2^a 110.4(6) . . ?
O29_2^a Si30_2^a C33_2^a 109.9(7) . . ?
C31_2^a Si30_2^a C33_2^a 111.8(8) . . ?
O29_2^a Si30_2^a C32_2^a 107.2(6) . . ?
C31_2^a Si30_2^a C32_2^a 107.8(9) . . ?
C33_2^a Si30_2^a C32_2^a 109.5(7) . . ?
C28_2 O29_2^a Si30_2^a 131.8(7) . . ?
Si30_2^a C31_2^a H31A_2^a 109.5 . . ?
Si30_2^a C31_2^a H31B_2^a 109.5 . . ?
H31A_2^a C31_2^a H31B_2^a 109.5 . . ?
Si30_2^a C31_2^a H31C_2^a 109.5 . . ?
H31A_2^a C31_2^a H31C_2^a 109.5 . . ?
H31B_2^a C31_2^a H31C_2^a 109.5 . . ?
Si30_2^a C32_2^a H32A_2^a 109.5 . . ?
Si30_2^a C32_2^a H32B_2^a 109.5 . . ?
H32A_2^a C32_2^a H32B_2^a 109.5 . . ?
Si30_2^a C32_2^a H32C_2^a 109.5 . . ?
H32A_2^a C32_2^a H32C_2^a 109.5 . . ?
H32B_2^a C32_2^a H32C_2^a 109.5 . . ?
C34_2^a C33_2^a C36_2^a 105.1(12) . . ?
C34_2^a C33_2^a C35_2^a 110.6(15) . . ?
C36_2^a C33_2^a C35_2^a 111.8(15) . . ?
C34_2^a C33_2^a Si30_2^a 111.1(10) . . ?
C36_2^a C33_2^a Si30_2^a 110.4(12) . . ?
C35_2^a C33_2^a Si30_2^a 107.9(9) . . ?
C33_2^a C34_2^a H34A_2^a 109.5 . . ?
C33_2^a C34_2^a H34B_2^a 109.5 . . ?
H34A_2^a C34_2^a H34B_2^a 109.5 . . ?
C33_2^a C34_2^a H34C_2^a 109.5 . . ?
H34A_2^a C34_2^a H34C_2^a 109.5 . . ?
H34B_2^a C34_2^a H34C_2^a 109.5 . . ?
C33_2^a C35_2^a H35A_2^a 109.5 . . ?
C33_2^a C35_2^a H35B_2^a 109.5 . . ?
H35A_2^a C35_2^a H35B_2^a 109.5 . . ?
C33_2^a C35_2^a H35C_2^a 109.5 . . ?
H35A_2^a C35_2^a H35C_2^a 109.5 . . ?
H35B_2^a C35_2^a H35C_2^a 109.5 . . ?
C33_2^a C36_2^a H36A_2^a 109.5 . . ?
C33_2^a C36_2^a H36B_2^a 109.5 . . ?
H36A_2^a C36_2^a H36B_2^a 109.5 . . ?
C33_2^a C36_2^a H36C_2^a 109.5 . . ?
H36A_2^a C36_2^a H36C_2^a 109.5 . . ?
H36B_2^a C36_2^a H36C_2^a 109.5 . . ?
O29_2^b Si30_2^b C31_2^b 110(2) . . ?
O29_2^b Si30_2^b C32_2^b 110.9(17) . . ?
C31_2^b Si30_2^b C32_2^b 115(2) . . ?
O29_2^b Si30_2^b C33_2^b 100.8(13) . . ?
C31_2^b Si30_2^b C33_2^b 112(2) . . ?
C32_2^b Si30_2^b C33_2^b 107.6(14) . . ?
C28_2 O29_2^b Si30_2^b 107.1(13) . . ?
Si30_2^b C31_2^b H31D_2^b 109.5 . . ?
Si30_2^b C31_2^b H31E_2^b 109.5 . . ?
H31D_2^b C31_2^b H31E_2^b 109.5 . . ?
Si30_2^b C31_2^b H31F_2^b 109.5 . . ?
H31D_2^b C31_2^b H31F_2^b 109.5 . . ?
H31E_2^b C31_2^b H31F_2^b 109.5 . . ?
Si30_2^b C32_2^b H32D_2^b 109.5 . . ?
Si30_2^b C32_2^b H32E_2^b 109.5 . . ?
H32D_2^b C32_2^b H32E_2^b 109.5 . . ?
Si30_2^b C32_2^b H32F_2^b 109.5 . . ?
H32D_2^b C32_2^b H32F_2^b 109.5 . . ?
H32E_2^b C32_2^b H32F_2^b 109.5 . . ?
C36_2^b C33_2^b C35_2^b 111(2) . . ?
C36_2^b C33_2^b C34_2^b 106(2) . . ?
C35_2^b C33_2^b C34_2^b 107(2) . . ?
C36_2^b C33_2^b Si30_2^b 113(2) . . ?
C35_2^b C33_2^b Si30_2^b 111.5(19) . . ?
C34_2^b C33_2^b Si30_2^b 108(2) . . ?
C33_2^b C34_2^b H34D_2^b 109.5 . . ?
C33_2^b C34_2^b H34E_2^b 109.5 . . ?
H34D_2^b C34_2^b H34E_2^b 109.5 . . ?
C33_2^b C34_2^b H34F_2^b 109.5 . . ?
H34D_2^b C34_2^b H34F_2^b 109.5 . . ?
H34E_2^b C34_2^b H34F_2^b 109.5 . . ?
C33_2^b C35_2^b H35D_2^b 109.5 . . ?
C33_2^b C35_2^b H35E_2^b 109.5 . . ?
H35D_2^b C35_2^b H35E_2^b 109.5 . . ?
C33_2^b C35_2^b H35F_2^b 109.5 . . ?
H35D_2^b C35_2^b H35F_2^b 109.5 . . ?
H35E_2^b C35_2^b H35F_2^b 109.5 . . ?
C33_2^b C36_2^b H36D_2^b 109.5 . . ?
C33_2^b C36_2^b H36E_2^b 109.5 . . ?
H36D_2^b C36_2^b H36E_2^b 109.5 . . ?
C33_2^b C36_2^b H36F_2^b 109.5 . . ?
H36D_2^b C36_2^b H36F_2^b 109.5 . . ?
H36E_2^b C36_2^b H36F_2^b 109.5 . . ?
C2_3 O1_3 K1 134.1(3) . . ?
C18_3 O19_3 C20_3 111.4(4) . . ?
C22_3 O23_3 C24_3 108.5(5) . . ?
C24_3 O25_3 C21_3 111.7(5) . . ?
C4_3 N3_3 C2_3 125.5(4) . . ?
C4_3 N3_3 H3_3 117.2 . . ?
C2_3 N3_3 H3_3 117.2 . . ?
C4_3 N5_3 C6_3 112.1(4) . . ?
C9_3 N8_3 C7_3 104.9(4) . . ?
C6_3 N10_3 C9_3 105.4(4) . . ?
C6_3 N10_3 C18_3 128.6(4) . . ?
C9_3 N10_3 C18_3 126.0(4) . . ?
C4_3 N11_3 H11A_3 120.0 . . ?
C4_3 N11_3 H11B_3 120.0 . . ?
H11A_3 N11_3 H11B_3 120.0 . . ?
O1_3 C2_3 N3_3 120.3(4) . . ?
O1_3 C2_3 C7_3 129.3(4) . . ?
N3_3 C2_3 C7_3 110.3(4) . . ?
N5_3 C4_3 N11_3 119.1(5) . . ?
N5_3 C4_3 N3_3 123.6(4) . . ?
N11_3 C4_3 N3_3 117.3(4) . . ?
N5_3 C6_3 C7_3 128.0(4) . . ?
N5_3 C6_3 N10_3 125.2(4) . . ?
C7_3 C6_3 N10_3 106.8(4) . . ?
C6_3 C7_3 N8_3 110.3(4) . . ?
C6_3 C7_3 C2_3 120.3(4) . . ?
N8_3 C7_3 C2_3 129.4(4) . . ?
N8_3 C9_3 N10_3 112.5(4) . . ?
N8_3 C9_3 C12_3 122.8(4) . . ?
N10_3 C9_3 C12_3 124.7(4) . . ?
C17_3 C12_3 C13_3 120.0(5) . . ?
C17_3 C12_3 C9_3 121.6(5) . . ?
C13_3 C12_3 C9_3 118.3(5) . . ?
C14_3 C13_3 C12_3 118.7(6) . . ?
C14_3 C13_3 H13_3 120.6 . . ?
C12_3 C13_3 H13_3 120.6 . . ?
C15_3 C14_3 C13_3 120.8(6) . . ?
C15_3 C14_3 H14_3 119.6 . . ?
C13_3 C14_3 H14_3 119.6 . . ?
C14_3 C15_3 C16_3 120.3(5) . . ?
C14_3 C15_3 H15_3 119.8 . . ?
C16_3 C15_3 H15_3 119.8 . . ?
C15_3 C16_3 C17_3 120.2(6) . . ?
C15_3 C16_3 H16_3 119.9 . . ?
C17_3 C16_3 H16_3 119.9 . . ?
C16_3 C17_3 C12_3 119.8(6) . . ?
C16_3 C17_3 H17_3 120.1 . . ?
C12_3 C17_3 H17_3 120.1 . . ?
O19_3 C18_3 N10_3 111.0(5) . . ?
O19_3 C18_3 C22_3 107.4(4) . . ?
N10_3 C18_3 C22_3 114.0(4) . . ?
O19_3 C18_3 H18_3 108.1 . . ?
N10_3 C18_3 H18_3 108.1 . . ?
C22_3 C18_3 H18_3 108.1 . . ?
O19_3 C20_3 C21_3 107.3(5) . . ?
O19_3 C20_3 C28_3 111.4(5) . . ?
C21_3 C20_3 C28_3 113.4(5) . . ?
O19_3 C20_3 H20_3 108.2 . . ?
C21_3 C20_3 H20_3 108.2 . . ?
C28_3 C20_3 H20_3 108.2 . . ?
O25_3 C21_3 C20_3 117.3(7) . . ?
O25_3 C21_3 C22_3 104.2(6) . . ?
C20_3 C21_3 C22_3 105.6(5) . . ?
O25_3 C21_3 H21_3 109.8 . . ?
C20_3 C21_3 H21_3 109.8 . . ?
C22_3 C21_3 H21_3 109.8 . . ?
O23_3 C22_3 C18_3 111.7(5) . . ?
O23_3 C22_3 C21_3 105.5(5) . . ?
C18_3 C22_3 C21_3 105.3(5) . . ?
O23_3 C22_3 H22_3 111.3 . . ?
C18_3 C22_3 H22_3 111.3 . . ?
C21_3 C22_3 H22_3 111.3 . . ?
O25_3 C24_3 O23_3 108.1(5) . . ?
O25_3 C24_3 C26_3 111.4(9) . . ?
O23_3 C24_3 C26_3 107.8(7) . . ?
O25_3 C24_3 C27_3 106.9(8) . . ?
O23_3 C24_3 C27_3 104.9(7) . . ?
C26_3 C24_3 C27_3 117.3(11) . . ?
C24_3 C26_3 H26A_3 109.5 . . ?
C24_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
C24_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C24_3 C27_3 H27A_3 109.5 . . ?
C24_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
C24_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
O29_3^a C28_3 C20_3 114.7(10) . . ?
O29_3^b C28_3 C20_3 106.9(9) . . ?
O29_3^a C28_3 H28A_3^a 108.6 . . ?
C20_3 C28_3 H28A_3^a 108.6 . . ?
O29_3^a C28_3 H28B_3^a 108.6 . . ?
C20_3 C28_3 H28B_3^a 108.6 . . ?
H28A_3^a C28_3 H28B_3^a 107.6 . . ?
O29_3^b C28_3 H28A_3^b 110.3 . . ?
C20_3 C28_3 H28A_3^b 110.3 . . ?
O29_3^b C28_3 H28B_3^b 110.3 . . ?
C20_3 C28_3 H28B_3^b 110.3 . . ?
H28A_3^b C28_3 H28B_3^b 108.6 . . ?
O29_3^b Si30_3^b C31_3^b 113.4(10) . . ?
O29_3^b Si30_3^b C33_3^b 106.7(10) . . ?
C31_3^b Si30_3^b C33_3^b 118.0(10) . . ?
O29_3^b Si30_3^b C32_3^b 103.0(9) . . ?
C31_3^b Si30_3^b C32_3^b 107.3(9) . . ?
C33_3^b Si30_3^b C32_3^b 107.3(9) . . ?
C28_3 O29_3^b Si30_3^b 126.6(13) . . ?
Si30_3^b C31_3^b H31A_3^b 109.5 . . ?
Si30_3^b C31_3^b H31B_3^b 109.5 . . ?
H31A_3^b C31_3^b H31B_3^b 109.5 . . ?
Si30_3^b C31_3^b H31C_3^b 109.5 . . ?
H31A_3^b C31_3^b H31C_3^b 109.5 . . ?
H31B_3^b C31_3^b H31C_3^b 109.5 . . ?
Si30_3^b C32_3^b H32A_3^b 109.5 . . ?
Si30_3^b C32_3^b H32B_3^b 109.5 . . ?
H32A_3^b C32_3^b H32B_3^b 109.5 . . ?
Si30_3^b C32_3^b H32C_3^b 109.5 . . ?
H32A_3^b C32_3^b H32C_3^b 109.5 . . ?
H32B_3^b C32_3^b H32C_3^b 109.5 . . ?
C36_3^b C33_3^b C35_3^b 105.9(19) . . ?
C36_3^b C33_3^b C34_3^b 114(2) . . ?
C35_3^b C33_3^b C34_3^b 109(2) . . ?
C36_3^b C33_3^b Si30_3^b 110.0(14) . . ?
C35_3^b C33_3^b Si30_3^b 104.9(13) . . ?
C34_3^b C33_3^b Si30_3^b 111.8(12) . . ?
C33_3^b C34_3^b H34A_3^b 109.5 . . ?
C33_3^b C34_3^b H34B_3^b 109.5 . . ?
H34A_3^b C34_3^b H34B_3^b 109.5 . . ?
C33_3^b C34_3^b H34C_3^b 109.5 . . ?
H34A_3^b C34_3^b H34C_3^b 109.5 . . ?
H34B_3^b C34_3^b H34C_3^b 109.5 . . ?
C33_3^b C35_3^b H35A_3^b 109.5 . . ?
C33_3^b C35_3^b H35B_3^b 109.5 . . ?
H35A_3^b C35_3^b H35B_3^b 109.5 . . ?
C33_3^b C35_3^b H35C_3^b 109.5 . . ?
H35A_3^b C35_3^b H35C_3^b 109.5 . . ?
H35B_3^b C35_3^b H35C_3^b 109.5 . . ?
C33_3^b C36_3^b H36A_3^b 109.5 . . ?
C33_3^b C36_3^b H36B_3^b 109.5 . . ?
H36A_3^b C36_3^b H36B_3^b 109.5 . . ?
C33_3^b C36_3^b H36C_3^b 109.5 . . ?
H36A_3^b C36_3^b H36C_3^b 109.5 . . ?
H36B_3^b C36_3^b H36C_3^b 109.5 . . ?
O29_3^a Si30_3^a C33_3^a 104.9(11) . . ?
O29_3^a Si30_3^a C31_3^a 114.4(14) . . ?
C33_3^a Si30_3^a C31_3^a 119.1(14) . . ?
O29_3^a Si30_3^a C32_3^a 108.0(14) . . ?
C33_3^a Si30_3^a C32_3^a 106.2(14) . . ?
C31_3^a Si30_3^a C32_3^a 103.5(18) . . ?
C28_3 O29_3^a Si30_3^a 113.2(15) . . ?
Si30_3^a C31_3^a H31D_3^a 109.5 . . ?
Si30_3^a C31_3^a H31E_3^a 109.5 . . ?
H31D_3^a C31_3^a H31E_3^a 109.5 . . ?
Si30_3^a C31_3^a H31F_3^a 109.5 . . ?
H31D_3^a C31_3^a H31F_3^a 109.5 . . ?
H31E_3^a C31_3^a H31F_3^a 109.5 . . ?
Si30_3^a C32_3^a H32D_3^a 109.5 . . ?
Si30_3^a C32_3^a H32E_3^a 109.5 . . ?
H32D_3^a C32_3^a H32E_3^a 109.5 . . ?
Si30_3^a C32_3^a H32F_3^a 109.5 . . ?
H32D_3^a C32_3^a H32F_3^a 109.5 . . ?
H32E_3^a C32_3^a H32F_3^a 109.5 . . ?
C34_3^a C33_3^a C35_3^a 115(3) . . ?
C34_3^a C33_3^a C36_3^a 111(3) . . ?
C35_3^a C33_3^a C36_3^a 110(3) . . ?
C34_3^a C33_3^a Si30_3^a 103(2) . . ?
C35_3^a C33_3^a Si30_3^a 109(2) . . ?
C36_3^a C33_3^a Si30_3^a 110(2) . . ?
C33_3^a C34_3^a H34D_3^a 109.5 . . ?
C33_3^a C34_3^a H34E_3^a 109.5 . . ?
H34D_3^a C34_3^a H34E_3^a 109.5 . . ?
C33_3^a C34_3^a H34F_3^a 109.5 . . ?
H34D_3^a C34_3^a H34F_3^a 109.5 . . ?
H34E_3^a C34_3^a H34F_3^a 109.5 . . ?
C33_3^a C35_3^a H35D_3^a 109.5 . . ?
C33_3^a C35_3^a H35E_3^a 109.5 . . ?
H35D_3^a C35_3^a H35E_3^a 109.5 . . ?
C33_3^a C35_3^a H35F_3^a 109.5 . . ?
H35D_3^a C35_3^a H35F_3^a 109.5 . . ?
H35E_3^a C35_3^a H35F_3^a 109.5 . . ?
C33_3^a C36_3^a H36D_3^a 109.5 . . ?
C33_3^a C36_3^a H36E_3^a 109.5 . . ?
H36D_3^a C36_3^a H36E_3^a 109.5 . . ?
C33_3^a C36_3^a H36F_3^a 109.5 . . ?
H36D_3^a C36_3^a H36F_3^a 109.5 . . ?
H36E_3^a C36_3^a H36F_3^a 109.5 . . ?
C2_4 O1_4 K1 130.3(3) . . ?
C18_4 O19_4 C20_4 111.3(5) . . ?
C22_4 O23_4 C24_4 109.1(5) . . ?
C21_4 O25_4 C24_4 110.0(4) . . ?
C4_4 N3_4 C2_4 124.8(4) . . ?
C4_4 N3_4 H3_4 117.6 . . ?
C2_4 N3_4 H3_4 117.6 . . ?
C4_4 N5_4 C6_4 113.1(4) . . ?
C9_4 N8_4 C7_4 104.9(4) . . ?
C6_4 N10_4 C9_4 105.4(4) . . ?
C6_4 N10_4 C18_4 127.7(4) . . ?
C9_4 N10_4 C18_4 126.3(4) . . ?
C4_4 N11_4 H11A_4 120.0 . . ?
C4_4 N11_4 H11B_4 120.0 . . ?
H11A_4 N11_4 H11B_4 120.0 . . ?
O1_4 C2_4 N3_4 121.1(4) . . ?
O1_4 C2_4 C7_4 127.4(4) . . ?
N3_4 C2_4 C7_4 111.6(4) . . ?
N5_4 C4_4 N11_4 119.3(4) . . ?
N5_4 C4_4 N3_4 123.4(4) . . ?
N11_4 C4_4 N3_4 117.2(4) . . ?
N5_4 C6_4 C7_4 128.0(5) . . ?
N5_4 C6_4 N10_4 126.2(4) . . ?
C7_4 C6_4 N10_4 105.7(4) . . ?
C6_4 C7_4 N8_4 111.3(4) . . ?
C6_4 C7_4 C2_4 119.0(4) . . ?
N8_4 C7_4 C2_4 129.7(4) . . ?
N8_4 C9_4 N10_4 112.6(4) . . ?
N8_4 C9_4 C12_4 123.2(4) . . ?
N10_4 C9_4 C12_4 124.2(4) . . ?
C13_4 C12_4 C17_4 120.2(5) . . ?
C13_4 C12_4 C9_4 117.8(4) . . ?
C17_4 C12_4 C9_4 122.0(5) . . ?
C12_4 C13_4 C14_4 120.1(5) . . ?
C12_4 C13_4 H13_4 119.9 . . ?
C14_4 C13_4 H13_4 119.9 . . ?
C15_4 C14_4 C13_4 119.4(5) . . ?
C15_4 C14_4 H14_4 120.3 . . ?
C13_4 C14_4 H14_4 120.3 . . ?
C16_4 C15_4 C14_4 120.9(5) . . ?
C16_4 C15_4 H15_4 119.6 . . ?
C14_4 C15_4 H15_4 119.6 . . ?
C15_4 C16_4 C17_4 120.2(5) . . ?
C15_4 C16_4 H16_4 119.9 . . ?
C17_4 C16_4 H16_4 119.9 . . ?
C16_4 C17_4 C12_4 119.2(5) . . ?
C16_4 C17_4 H17_4 120.4 . . ?
C12_4 C17_4 H17_4 120.4 . . ?
O19_4 C18_4 N10_4 112.4(5) . . ?
O19_4 C18_4 C22_4 107.1(4) . . ?
N10_4 C18_4 C22_4 112.4(4) . . ?
O19_4 C18_4 H18_4 108.3 . . ?
N10_4 C18_4 H18_4 108.3 . . ?
C22_4 C18_4 H18_4 108.3 . . ?
O19_4 C20_4 C28_4 108.0(5) . . ?
O19_4 C20_4 C21_4 106.9(5) . . ?
C28_4 C20_4 C21_4 114.5(6) . . ?
O19_4 C20_4 H20_4 109.1 . . ?
C28_4 C20_4 H20_4 109.1 . . ?
C21_4 C20_4 H20_4 109.1 . . ?
O25_4 C21_4 C22_4 104.7(5) . . ?
O25_4 C21_4 C20_4 114.4(5) . . ?
C22_4 C21_4 C20_4 104.6(5) . . ?
O25_4 C21_4 H21_4 110.9 . . ?
C22_4 C21_4 H21_4 110.9 . . ?
C20_4 C21_4 H21_4 110.9 . . ?
O23_4 C22_4 C21_4 105.2(4) . . ?
O23_4 C22_4 C18_4 112.2(5) . . ?
C21_4 C22_4 C18_4 106.2(5) . . ?
O23_4 C22_4 H22_4 111.0 . . ?
C21_4 C22_4 H22_4 111.0 . . ?
C18_4 C22_4 H22_4 111.0 . . ?
O25_4 C24_4 O23_4 104.5(4) . . ?
O25_4 C24_4 C27_4 113.0(6) . . ?
O23_4 C24_4 C27_4 111.1(5) . . ?
O25_4 C24_4 C26_4 107.5(5) . . ?
O23_4 C24_4 C26_4 105.3(6) . . ?
C27_4 C24_4 C26_4 114.7(6) . . ?
C24_4 C26_4 H26A_4 109.5 . . ?
C24_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
C24_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
C24_4 C27_4 H27A_4 109.5 . . ?
C24_4 C27_4 H27B_4 109.5 . . ?
H27A_4 C27_4 H27B_4 109.5 . . ?
C24_4 C27_4 H27C_4 109.5 . . ?
H27A_4 C27_4 H27C_4 109.5 . . ?
H27B_4 C27_4 H27C_4 109.5 . . ?
O29_4^a C28_4 C20_4 111.6(7) . . ?
O29_4^b C28_4 C20_4 102.2(7) . . ?
O29_4^a C28_4 H28A_4^a 109.3 . . ?
C20_4 C28_4 H28A_4^a 109.3 . . ?
O29_4^a C28_4 H28B_4^a 109.3 . . ?
C20_4 C28_4 H28B_4^a 109.3 . . ?
H28A_4^a C28_4 H28B_4^a 108.0 . . ?
O29_4^b C28_4 H28A_4^b 111.3 . . ?
C20_4 C28_4 H28A_4^b 111.3 . . ?
O29_4^b C28_4 H28B_4^b 111.3 . . ?
C20_4 C28_4 H28B_4^b 111.3 . . ?
H28A_4^b C28_4 H28B_4^b 109.2 . . ?
C28_4 O29_4^a Si30_4^a 125.3(9) . . ?
O29_4^a Si30_4^a C33_4^a 108.3(8) . . ?
O29_4^a Si30_4^a C32_4^a 113.7(14) . . ?
C33_4^a Si30_4^a C32_4^a 109.7(12) . . ?
O29_4^a Si30_4^a C31_4^a 104.3(13) . . ?
C33_4^a Si30_4^a C31_4^a 107.2(14) . . ?
C32_4^a Si30_4^a C31_4^a 113.3(17) . . ?
Si30_4^a C31_4^a H31A_4^a 109.5 . . ?
Si30_4^a C31_4^a H31B_4^a 109.5 . . ?
H31A_4^a C31_4^a H31B_4^a 109.5 . . ?
Si30_4^a C31_4^a H31C_4^a 109.5 . . ?
H31A_4^a C31_4^a H31C_4^a 109.5 . . ?
H31B_4^a C31_4^a H31C_4^a 109.5 . . ?
Si30_4^a C32_4^a H32A_4^a 109.5 . . ?
Si30_4^a C32_4^a H32B_4^a 109.5 . . ?
H32A_4^a C32_4^a H32B_4^a 109.5 . . ?
Si30_4^a C32_4^a H32C_4^a 109.5 . . ?
H32A_4^a C32_4^a H32C_4^a 109.5 . . ?
H32B_4^a C32_4^a H32C_4^a 109.5 . . ?
C34_4^a C33_4^a C35_4^a 108(2) . . ?
C34_4^a C33_4^a C36_4^a 110(2) . . ?
C35_4^a C33_4^a C36_4^a 105(2) . . ?
C34_4^a C33_4^a Si30_4^a 108.6(16) . . ?
C35_4^a C33_4^a Si30_4^a 114(2) . . ?
C36_4^a C33_4^a Si30_4^a 110.7(18) . . ?
C33_4^a C34_4^a H34A_4^a 109.5 . . ?
C33_4^a C34_4^a H34B_4^a 109.5 . . ?
H34A_4^a C34_4^a H34B_4^a 109.5 . . ?
C33_4^a C34_4^a H34C_4^a 109.5 . . ?
H34A_4^a C34_4^a H34C_4^a 109.5 . . ?
H34B_4^a C34_4^a H34C_4^a 109.5 . . ?
C33_4^a C35_4^a H35A_4^a 109.5 . . ?
C33_4^a C35_4^a H35B_4^a 109.5 . . ?
H35A_4^a C35_4^a H35B_4^a 109.5 . . ?
C33_4^a C35_4^a H35C_4^a 109.5 . . ?
H35A_4^a C35_4^a H35C_4^a 109.5 . . ?
H35B_4^a C35_4^a H35C_4^a 109.5 . . ?
C33_4^a C36_4^a H36A_4^a 109.5 . . ?
C33_4^a C36_4^a H36B_4^a 109.5 . . ?
H36A_4^a C36_4^a H36B_4^a 109.5 . . ?
C33_4^a C36_4^a H36C_4^a 109.5 . . ?
H36A_4^a C36_4^a H36C_4^a 109.5 . . ?
H36B_4^a C36_4^a H36C_4^a 109.5 . . ?
C28_4 O29_4^b Si30_4^b 124.8(10) . . ?
O29_4^b Si30_4^b C31_4^b 105.4(10) . . ?
O29_4^b Si30_4^b C32_4^b 105.4(15) . . ?
C31_4^b Si30_4^b C32_4^b 114.6(17) . . ?
O29_4^b Si30_4^b C33_4^b 107.3(9) . . ?
C31_4^b Si30_4^b C33_4^b 112.9(12) . . ?
C32_4^b Si30_4^b C33_4^b 110.5(17) . . ?
Si30_4^b C31_4^b H31D_4^b 109.5 . . ?
Si30_4^b C31_4^b H31E_4^b 109.5 . . ?
H31D_4^b C31_4^b H31E_4^b 109.5 . . ?
Si30_4^b C31_4^b H31F_4^b 109.5 . . ?
H31D_4^b C31_4^b H31F_4^b 109.5 . . ?
H31E_4^b C31_4^b H31F_4^b 109.5 . . ?
Si30_4^b C32_4^b H32D_4^b 109.5 . . ?
Si30_4^b C32_4^b H32E_4^b 109.5 . . ?
H32D_4^b C32_4^b H32E_4^b 109.5 . . ?
Si30_4^b C32_4^b H32F_4^b 109.5 . . ?
H32D_4^b C32_4^b H32F_4^b 109.5 . . ?
H32E_4^b C32_4^b H32F_4^b 109.5 . . ?
C36_4^b C33_4^b C35_4^b 110(2) . . ?
C36_4^b C33_4^b C34_4^b 108(2) . . ?
C35_4^b C33_4^b C34_4^b 110(2) . . ?
C36_4^b C33_4^b Si30_4^b 113(2) . . ?
C35_4^b C33_4^b Si30_4^b 107.0(19) . . ?
C34_4^b C33_4^b Si30_4^b 109.9(16) . . ?
C33_4^b C34_4^b H34D_4^b 109.5 . . ?
C33_4^b C34_4^b H34E_4^b 109.5 . . ?
H34D_4^b C34_4^b H34E_4^b 109.5 . . ?
C33_4^b C34_4^b H34F_4^b 109.5 . . ?
H34D_4^b C34_4^b H34F_4^b 109.5 . . ?
H34E_4^b C34_4^b H34F_4^b 109.5 . . ?
C33_4^b C35_4^b H35D_4^b 109.5 . . ?
C33_4^b C35_4^b H35E_4^b 109.5 . . ?
H35D_4^b C35_4^b H35E_4^b 109.5 . . ?
C33_4^b C35_4^b H35F_4^b 109.5 . . ?
H35D_4^b C35_4^b H35F_4^b 109.5 . . ?
H35E_4^b C35_4^b H35F_4^b 109.5 . . ?
C33_4^b C36_4^b H36D_4^b 109.5 . . ?
C33_4^b C36_4^b H36E_4^b 109.5 . . ?
H36D_4^b C36_4^b H36E_4^b 109.5 . . ?
C33_4^b C36_4^b H36F_4^b 109.5 . . ?
H36D_4^b C36_4^b H36F_4^b 109.5 . . ?
H36E_4^b C36_4^b H36F_4^b 109.5 . . ?
C2_5 O1_5 K2 130.8(4) . . ?
C18_5 O19_5 C20_5 112.1(6) . . ?
C24_5 O23_5 C22_5 106.9(4) . . ?
C24_5 O25_5 C21_5 107.3(5) . . ?
C4_5 N3_5 C2_5 125.1(5) . . ?
C4_5 N3_5 H3_5 117.4 . . ?
C2_5 N3_5 H3_5 117.4 . . ?
C4_5 N5_5 C6_5 111.6(5) . . ?
C9_5 N8_5 C7_5 104.8(5) . . ?
C6_5 N10_5 C9_5 104.4(5) . . ?
C6_5 N10_5 C18_5 126.9(5) . . ?
C9_5 N10_5 C18_5 128.1(5) . . ?
C4_5 N11_5 H11A_5 120.0 . . ?
C4_5 N11_5 H11B_5 120.0 . . ?
H11A_5 N11_5 H11B_5 120.0 . . ?
O1_5 C2_5 N3_5 120.2(6) . . ?
O1_5 C2_5 C7_5 128.9(6) . . ?
N3_5 C2_5 C7_5 110.8(5) . . ?
N5_5 C4_5 N11_5 119.0(5) . . ?
N5_5 C4_5 N3_5 123.7(5) . . ?
N11_5 C4_5 N3_5 117.3(6) . . ?
N5_5 C6_5 C7_5 129.2(6) . . ?
N5_5 C6_5 N10_5 123.7(6) . . ?
C7_5 C6_5 N10_5 107.1(5) . . ?
C6_5 C7_5 N8_5 110.5(6) . . ?
C6_5 C7_5 C2_5 119.4(5) . . ?
N8_5 C7_5 C2_5 130.0(6) . . ?
N8_5 C9_5 N10_5 113.2(5) . . ?
N8_5 C9_5 C12_5 124.8(6) . . ?
N10_5 C9_5 C12_5 122.0(6) . . ?
C17_5 C12_5 C13_5 119.2(7) . . ?
C17_5 C12_5 C9_5 122.9(7) . . ?
C13_5 C12_5 C9_5 117.9(7) . . ?
C14_5 C13_5 C12_5 119.7(8) . . ?
C14_5 C13_5 H13_5 120.1 . . ?
C12_5 C13_5 H13_5 120.1 . . ?
C15_5 C14_5 C13_5 119.9(9) . . ?
C15_5 C14_5 H14_5 120.0 . . ?
C13_5 C14_5 H14_5 120.0 . . ?
C14_5 C15_5 C16_5 121.3(8) . . ?
C14_5 C15_5 H15_5 119.4 . . ?
C16_5 C15_5 H15_5 119.4 . . ?
C17_5 C16_5 C15_5 118.8(8) . . ?
C17_5 C16_5 H16_5 120.6 . . ?
C15_5 C16_5 H16_5 120.6 . . ?
C16_5 C17_5 C12_5 120.7(8) . . ?
C16_5 C17_5 H17_5 119.7 . . ?
C12_5 C17_5 H17_5 119.7 . . ?
O19_5 C18_5 N10_5 107.9(6) . . ?
O19_5 C18_5 C22_5 106.6(6) . . ?
N10_5 C18_5 C22_5 115.1(5) . . ?
O19_5 C18_5 H18_5 109.1 . . ?
N10_5 C18_5 H18_5 109.1 . . ?
C22_5 C18_5 H18_5 109.1 . . ?
O19_5 C20_5 C28_5 109.5(10) . . ?
O19_5 C20_5 C21_5 107.9(6) . . ?
C28_5 C20_5 C21_5 111.7(8) . . ?
O19_5 C20_5 H20_5 109.2 . . ?
C28_5 C20_5 H20_5 109.2 . . ?
C21_5 C20_5 H20_5 109.2 . . ?
O25_5 C21_5 C20_5 112.0(6) . . ?
O25_5 C21_5 C22_5 105.7(6) . . ?
C20_5 C21_5 C22_5 103.2(6) . . ?
O25_5 C21_5 H21_5 111.8 . . ?
C20_5 C21_5 H21_5 111.8 . . ?
C22_5 C21_5 H21_5 111.8 . . ?
O23_5 C22_5 C18_5 105.6(5) . . ?
O23_5 C22_5 C21_5 100.9(5) . . ?
C18_5 C22_5 C21_5 106.8(6) . . ?
O23_5 C22_5 H22_5 114.1 . . ?
C18_5 C22_5 H22_5 114.1 . . ?
C21_5 C22_5 H22_5 114.1 . . ?
O23_5 C24_5 O25_5 106.7(6) . . ?
O23_5 C24_5 C27_5 111.0(6) . . ?
O25_5 C24_5 C27_5 108.2(6) . . ?
O23_5 C24_5 C26_5 108.6(5) . . ?
O25_5 C24_5 C26_5 108.1(7) . . ?
C27_5 C24_5 C26_5 114.0(7) . . ?
C24_5 C26_5 H26A_5 109.5 . . ?
C24_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
C24_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
C24_5 C27_5 H27A_5 109.5 . . ?
C24_5 C27_5 H27B_5 109.5 . . ?
H27A_5 C27_5 H27B_5 109.5 . . ?
C24_5 C27_5 H27C_5 109.5 . . ?
H27A_5 C27_5 H27C_5 109.5 . . ?
H27B_5 C27_5 H27C_5 109.5 . . ?
O29_5^a C28_5 C20_5 121.0(12) . . ?
O29_5^b C28_5 C20_5 104.7(12) . . ?
O29_5^a C28_5 H28A_5^a 107.1 . . ?
C20_5 C28_5 H28A_5^a 107.1 . . ?
O29_5^a C28_5 H28B_5^a 107.1 . . ?
C20_5 C28_5 H28B_5^a 107.1 . . ?
H28A_5^a C28_5 H28B_5^a 106.8 . . ?
O29_5^b C28_5 H28A_5^b 110.8 . . ?
C20_5 C28_5 H28A_5^b 110.8 . . ?
O29_5^b C28_5 H28B_5^b 110.8 . . ?
C20_5 C28_5 H28B_5^b 110.8 . . ?
H28A_5^b C28_5 H28B_5^b 108.9 . . ?
C28_5 O29_5^a Si30_5^a 121.2(12) . . ?
O29_5^a Si30_5^a C31_5^a 103.6(14) . . ?
O29_5^a Si30_5^a C33_5^a 104.5(8) . . ?
C31_5^a Si30_5^a C33_5^a 117.3(14) . . ?
O29_5^a Si30_5^a C32_5^a 110.1(12) . . ?
C31_5^a Si30_5^a C32_5^a 110.1(17) . . ?
C33_5^a Si30_5^a C32_5^a 110.6(14) . . ?
Si30_5^a C31_5^a H31A_5^a 109.5 . . ?
Si30_5^a C31_5^a H31B_5^a 109.5 . . ?
H31A_5^a C31_5^a H31B_5^a 109.5 . . ?
Si30_5^a C31_5^a H31C_5^a 109.5 . . ?
H31A_5^a C31_5^a H31C_5^a 109.5 . . ?
H31B_5^a C31_5^a H31C_5^a 109.5 . . ?
Si30_5^a C32_5^a H32A_5^a 109.5 . . ?
Si30_5^a C32_5^a H32B_5^a 109.5 . . ?
H32A_5^a C32_5^a H32B_5^a 109.5 . . ?
Si30_5^a C32_5^a H32C_5^a 109.5 . . ?
H32A_5^a C32_5^a H32C_5^a 109.5 . . ?
H32B_5^a C32_5^a H32C_5^a 109.5 . . ?
C34_5^a C33_5^a C36_5^a 115.0(19) . . ?
C34_5^a C33_5^a C35_5^a 101.5(19) . . ?
C36_5^a C33_5^a C35_5^a 109.9(19) . . ?
C34_5^a C33_5^a Si30_5^a 109.1(16) . . ?
C36_5^a C33_5^a Si30_5^a 111.2(15) . . ?
C35_5^a C33_5^a Si30_5^a 109.8(15) . . ?
C33_5^a C34_5^a H34A_5^a 109.5 . . ?
C33_5^a C34_5^a H34B_5^a 109.5 . . ?
H34A_5^a C34_5^a H34B_5^a 109.5 . . ?
C33_5^a C34_5^a H34C_5^a 109.5 . . ?
H34A_5^a C34_5^a H34C_5^a 109.5 . . ?
H34B_5^a C34_5^a H34C_5^a 109.5 . . ?
C33_5^a C35_5^a H35A_5^a 109.5 . . ?
C33_5^a C35_5^a H35B_5^a 109.5 . . ?
H35A_5^a C35_5^a H35B_5^a 109.5 . . ?
C33_5^a C35_5^a H35C_5^a 109.5 . . ?
H35A_5^a C35_5^a H35C_5^a 109.5 . . ?
H35B_5^a C35_5^a H35C_5^a 109.5 . . ?
C33_5^a C36_5^a H36A_5^a 109.5 . . ?
C33_5^a C36_5^a H36B_5^a 109.5 . . ?
H36A_5^a C36_5^a H36B_5^a 109.5 . . ?
C33_5^a C36_5^a H36C_5^a 109.5 . . ?
H36A_5^a C36_5^a H36C_5^a 109.5 . . ?
H36B_5^a C36_5^a H36C_5^a 109.5 . . ?
O29_5^b Si30_5^b C32_5^b 116.5(14) . . ?
O29_5^b Si30_5^b C31_5^b 108.3(11) . . ?
C32_5^b Si30_5^b C31_5^b 110.8(14) . . ?
O29_5^b Si30_5^b C33_5^b 100.8(13) . . ?
C32_5^b Si30_5^b C33_5^b 111.9(14) . . ?
C31_5^b Si30_5^b C33_5^b 107.9(13) . . ?
C28_5 O29_5^b Si30_5^b 122.4(14) . . ?
Si30_5^b C31_5^b H31D_5^b 109.5 . . ?
Si30_5^b C31_5^b H31E_5^b 109.5 . . ?
H31D_5^b C31_5^b H31E_5^b 109.5 . . ?
Si30_5^b C31_5^b H31F_5^b 109.5 . . ?
H31D_5^b C31_5^b H31F_5^b 109.5 . . ?
H31E_5^b C31_5^b H31F_5^b 109.5 . . ?
Si30_5^b C32_5^b H32D_5^b 109.5 . . ?
Si30_5^b C32_5^b H32E_5^b 109.5 . . ?
H32D_5^b C32_5^b H32E_5^b 109.5 . . ?
Si30_5^b C32_5^b H32F_5^b 109.5 . . ?
H32D_5^b C32_5^b H32F_5^b 109.5 . . ?
H32E_5^b C32_5^b H32F_5^b 109.5 . . ?
C36_5^b C33_5^b C35_5^b 106(3) . . ?
C36_5^b C33_5^b C34_5^b 112(2) . . ?
C35_5^b C33_5^b C34_5^b 109(2) . . ?
C36_5^b C33_5^b Si30_5^b 106.8(18) . . ?
C35_5^b C33_5^b Si30_5^b 113(2) . . ?
C34_5^b C33_5^b Si30_5^b 110.9(19) . . ?
C33_5^b C34_5^b H34D_5^b 109.5 . . ?
C33_5^b C34_5^b H34E_5^b 109.5 . . ?
H34D_5^b C34_5^b H34E_5^b 109.5 . . ?
C33_5^b C34_5^b H34F_5^b 109.5 . . ?
H34D_5^b C34_5^b H34F_5^b 109.5 . . ?
H34E_5^b C34_5^b H34F_5^b 109.5 . . ?
C33_5^b C35_5^b H35D_5^b 109.5 . . ?
C33_5^b C35_5^b H35E_5^b 109.5 . . ?
H35D_5^b C35_5^b H35E_5^b 109.5 . . ?
C33_5^b C35_5^b H35F_5^b 109.5 . . ?
H35D_5^b C35_5^b H35F_5^b 109.5 . . ?
H35E_5^b C35_5^b H35F_5^b 109.5 . . ?
C33_5^b C36_5^b H36D_5^b 109.5 . . ?
C33_5^b C36_5^b H36E_5^b 109.5 . . ?
H36D_5^b C36_5^b H36E_5^b 109.5 . . ?
C33_5^b C36_5^b H36F_5^b 109.5 . . ?
H36D_5^b C36_5^b H36F_5^b 109.5 . . ?
H36E_5^b C36_5^b H36F_5^b 109.5 . . ?
O29_6 Si30_6 C32_6 108.7(6) . . ?
O29_6 Si30_6 C33_6 103.5(3) . . ?
C32_6 Si30_6 C33_6 113.3(5) . . ?
O29_6 Si30_6 C31_6 110.9(5) . . ?
C32_6 Si30_6 C31_6 108.3(6) . . ?
C33_6 Si30_6 C31_6 112.1(5) . . ?
C2_6 O1_6 K2 129.1(5) . . ?
C18_6 O19_6 C20_6 112.9(5) . . ?
C22_6 O23_6 C24_6 110.0(6) . . ?
C21_6 O25_6 C24_6 109.4(6) . . ?
C28_6 O29_6 Si30_6 128.0(5) . . ?
C4_6 N3_6 C2_6 124.1(6) . . ?
C4_6 N3_6 H3_6 117.9 . . ?
C2_6 N3_6 H3_6 117.9 . . ?
C4_6 N5_6 C6_6 112.5(6) . . ?
C9_6 N8_6 C7_6 104.4(5) . . ?
C6_6 N10_6 C9_6 106.6(5) . . ?
C6_6 N10_6 C18_6 128.9(6) . . ?
C9_6 N10_6 C18_6 124.2(5) . . ?
C4_6 N11_6 H11A_6 120.0 . . ?
C4_6 N11_6 H11B_6 120.0 . . ?
H11A_6 N11_6 H11B_6 120.0 . . ?
O1_6 C2_6 N3_6 119.8(6) . . ?
O1_6 C2_6 C7_6 128.4(7) . . ?
N3_6 C2_6 C7_6 111.8(6) . . ?
N5_6 C4_6 N11_6 118.4(6) . . ?
N5_6 C4_6 N3_6 124.1(7) . . ?
N11_6 C4_6 N3_6 117.5(6) . . ?
N5_6 C6_6 C7_6 127.8(6) . . ?
N5_6 C6_6 N10_6 127.0(6) . . ?
C7_6 C6_6 N10_6 105.2(6) . . ?
C6_6 C7_6 C2_6 119.5(7) . . ?
C6_6 C7_6 N8_6 111.6(6) . . ?
C2_6 C7_6 N8_6 128.9(6) . . ?
N8_6 C9_6 N10_6 112.1(5) . . ?
N8_6 C9_6 C12_6 124.1(6) . . ?
N10_6 C9_6 C12_6 123.8(5) . . ?
C17_6 C12_6 C13_6 118.9(6) . . ?
C17_6 C12_6 C9_6 122.5(7) . . ?
C13_6 C12_6 C9_6 118.6(6) . . ?
C14_6 C13_6 C12_6 121.8(7) . . ?
C14_6 C13_6 H13_6 119.1 . . ?
C12_6 C13_6 H13_6 119.1 . . ?
C13_6 C14_6 C15_6 119.2(8) . . ?
C13_6 C14_6 H14_6 120.4 . . ?
C15_6 C14_6 H14_6 120.4 . . ?
C16_6 C15_6 C14_6 119.9(6) . . ?
C16_6 C15_6 H15_6 120.1 . . ?
C14_6 C15_6 H15_6 120.1 . . ?
C15_6 C16_6 C17_6 119.9(7) . . ?
C15_6 C16_6 H16_6 120.1 . . ?
C17_6 C16_6 H16_6 120.1 . . ?
C12_6 C17_6 C16_6 120.4(7) . . ?
C12_6 C17_6 H17_6 119.8 . . ?
C16_6 C17_6 H17_6 119.8 . . ?
O19_6 C18_6 N10_6 110.5(6) . . ?
O19_6 C18_6 C22_6 108.4(5) . . ?
N10_6 C18_6 C22_6 113.8(5) . . ?
O19_6 C18_6 H18_6 108.0 . . ?
N10_6 C18_6 H18_6 108.0 . . ?
C22_6 C18_6 H18_6 108.0 . . ?
O19_6 C20_6 C28_6 110.3(6) . . ?
O19_6 C20_6 C21_6 106.2(6) . . ?
C28_6 C20_6 C21_6 113.2(6) . . ?
O19_6 C20_6 H20_6 109.0 . . ?
C28_6 C20_6 H20_6 109.0 . . ?
C21_6 C20_6 H20_6 109.0 . . ?
O25_6 C21_6 C20_6 114.4(6) . . ?
O25_6 C21_6 C22_6 103.1(6) . . ?
C20_6 C21_6 C22_6 106.5(6) . . ?
O25_6 C21_6 H21_6 110.9 . . ?
C20_6 C21_6 H21_6 110.9 . . ?
C22_6 C21_6 H21_6 110.9 . . ?
O23_6 C22_6 C18_6 111.7(6) . . ?
O23_6 C22_6 C21_6 106.4(5) . . ?
C18_6 C22_6 C21_6 104.4(6) . . ?
O23_6 C22_6 H22_6 111.3 . . ?
C18_6 C22_6 H22_6 111.3 . . ?
C21_6 C22_6 H22_6 111.3 . . ?
O23_6 C24_6 O25_6 102.4(6) . . ?
O23_6 C24_6 C26_6 111.8(7) . . ?
O25_6 C24_6 C26_6 113.2(9) . . ?
O23_6 C24_6 C27_6 107.1(8) . . ?
O25_6 C24_6 C27_6 106.7(8) . . ?
C26_6 C24_6 C27_6 114.7(8) . . ?
C24_6 C26_6 H26A_6 109.5 . . ?
C24_6 C26_6 H26B_6 109.5 . . ?
H26A_6 C26_6 H26B_6 109.5 . . ?
C24_6 C26_6 H26C_6 109.5 . . ?
H26A_6 C26_6 H26C_6 109.5 . . ?
H26B_6 C26_6 H26C_6 109.5 . . ?
C24_6 C27_6 H27A_6 109.5 . . ?
C24_6 C27_6 H27B_6 109.5 . . ?
H27A_6 C27_6 H27B_6 109.5 . . ?
C24_6 C27_6 H27C_6 109.5 . . ?
H27A_6 C27_6 H27C_6 109.5 . . ?
H27B_6 C27_6 H27C_6 109.5 . . ?
O29_6 C28_6 C20_6 105.8(6) . . ?
O29_6 C28_6 H28A_6 110.6 . . ?
C20_6 C28_6 H28A_6 110.6 . . ?
O29_6 C28_6 H28B_6 110.6 . . ?
C20_6 C28_6 H28B_6 110.6 . . ?
H28A_6 C28_6 H28B_6 108.7 . . ?
Si30_6 C31_6 H31A_6 109.5 . . ?
Si30_6 C31_6 H31B_6 109.5 . . ?
H31A_6 C31_6 H31B_6 109.5 . . ?
Si30_6 C31_6 H31C_6 109.5 . . ?
H31A_6 C31_6 H31C_6 109.5 . . ?
H31B_6 C31_6 H31C_6 109.5 . . ?
Si30_6 C32_6 H32A_6 109.5 . . ?
Si30_6 C32_6 H32B_6 109.5 . . ?
H32A_6 C32_6 H32B_6 109.5 . . ?
Si30_6 C32_6 H32C_6 109.5 . . ?
H32A_6 C32_6 H32C_6 109.5 . . ?
H32B_6 C32_6 H32C_6 109.5 . . ?
C34_6 C33_6 C35_6 108.7(7) . . ?
C34_6 C33_6 C36_6 109.8(7) . . ?
C35_6 C33_6 C36_6 107.8(6) . . ?
C34_6 C33_6 Si30_6 109.9(5) . . ?
C35_6 C33_6 Si30_6 108.8(6) . . ?
C36_6 C33_6 Si30_6 111.8(6) . . ?
C33_6 C34_6 H34A_6 109.5 . . ?
C33_6 C34_6 H34B_6 109.5 . . ?
H34A_6 C34_6 H34B_6 109.5 . . ?
C33_6 C34_6 H34C_6 109.5 . . ?
H34A_6 C34_6 H34C_6 109.5 . . ?
H34B_6 C34_6 H34C_6 109.5 . . ?
C33_6 C35_6 H35A_6 109.5 . . ?
C33_6 C35_6 H35B_6 109.5 . . ?
H35A_6 C35_6 H35B_6 109.5 . . ?
C33_6 C35_6 H35C_6 109.5 . . ?
H35A_6 C35_6 H35C_6 109.5 . . ?
H35B_6 C35_6 H35C_6 109.5 . . ?
C33_6 C36_6 H36A_6 109.5 . . ?
C33_6 C36_6 H36B_6 109.5 . . ?
H36A_6 C36_6 H36B_6 109.5 . . ?
C33_6 C36_6 H36C_6 109.5 . . ?
H36A_6 C36_6 H36C_6 109.5 . . ?
H36B_6 C36_6 H36C_6 109.5 . . ?
C2_7 O1_7 K2 134.0(4) . . ?
C18_7 O19_7 C20_7 112.9(7) . . ?
C24_7 O23_7 C22_7 109.0(7) . . ?
C24_7 O25_7 C21_7 109.3(6) . . ?
C4_7 N3_7 C2_7 124.9(6) . . ?
C4_7 N3_7 H3_7 117.6 . . ?
C2_7 N3_7 H3_7 117.6 . . ?
C6_7 N5_7 C4_7 112.6(6) . . ?
C9_7 N8_7 C7_7 106.8(6) . . ?
C6_7 N10_7 C9_7 106.5(5) . . ?
C6_7 N10_7 C18_7 128.1(6) . . ?
C9_7 N10_7 C18_7 125.3(6) . . ?
C4_7 N11_7 H11A_7 120.0 . . ?
C4_7 N11_7 H11B_7 120.0 . . ?
H11A_7 N11_7 H11B_7 120.0 . . ?
O1_7 C2_7 N3_7 119.7(6) . . ?
O1_7 C2_7 C7_7 128.1(6) . . ?
N3_7 C2_7 C7_7 112.3(6) . . ?
N11_7 C4_7 N5_7 119.2(6) . . ?
N11_7 C4_7 N3_7 117.6(6) . . ?
N5_7 C4_7 N3_7 123.2(6) . . ?
N5_7 C6_7 N10_7 126.3(6) . . ?
N5_7 C6_7 C7_7 127.6(6) . . ?
N10_7 C6_7 C7_7 106.0(6) . . ?
N8_7 C7_7 C6_7 109.4(6) . . ?
N8_7 C7_7 C2_7 131.3(6) . . ?
C6_7 C7_7 C2_7 119.2(6) . . ?
N8_7 C9_7 N10_7 111.3(5) . . ?
N8_7 C9_7 C12_7 124.1(6) . . ?
N10_7 C9_7 C12_7 124.5(6) . . ?
C17_7 C12_7 C13_7 121.1(6) . . ?
C17_7 C12_7 C9_7 122.5(7) . . ?
C13_7 C12_7 C9_7 116.4(6) . . ?
C14_7 C13_7 C12_7 118.5(7) . . ?
C14_7 C13_7 H13_7 120.7 . . ?
C12_7 C13_7 H13_7 120.7 . . ?
C15_7 C14_7 C13_7 119.7(8) . . ?
C15_7 C14_7 H14_7 120.1 . . ?
C13_7 C14_7 H14_7 120.1 . . ?
C16_7 C15_7 C14_7 120.8(7) . . ?
C16_7 C15_7 H15_7 119.6 . . ?
C14_7 C15_7 H15_7 119.6 . . ?
C15_7 C16_7 C17_7 120.7(8) . . ?
C15_7 C16_7 H16_7 119.7 . . ?
C17_7 C16_7 H16_7 119.7 . . ?
C12_7 C17_7 C16_7 119.1(8) . . ?
C12_7 C17_7 H17_7 120.4 . . ?
C16_7 C17_7 H17_7 120.4 . . ?
O19_7 C18_7 N10_7 111.3(7) . . ?
O19_7 C18_7 C22_7 106.2(7) . . ?
N10_7 C18_7 C22_7 114.9(7) . . ?
O19_7 C18_7 H18_7 108.1 . . ?
N10_7 C18_7 H18_7 108.1 . . ?
C22_7 C18_7 H18_7 108.1 . . ?
O19_7 C20_7 C21_7 105.8(7) . . ?
O19_7 C20_7 C28_7 111.5(7) . . ?
C21_7 C20_7 C28_7 114.5(8) . . ?
O19_7 C20_7 H20_7 108.3 . . ?
C21_7 C20_7 H20_7 108.3 . . ?
C28_7 C20_7 H20_7 108.3 . . ?
O25_7 C21_7 C20_7 113.2(8) . . ?
O25_7 C21_7 C22_7 104.1(7) . . ?
C20_7 C21_7 C22_7 106.2(7) . . ?
O25_7 C21_7 H21_7 111.0 . . ?
C20_7 C21_7 H21_7 111.0 . . ?
C22_7 C21_7 H21_7 111.0 . . ?
O23_7 C22_7 C18_7 107.7(8) . . ?
O23_7 C22_7 C21_7 104.7(7) . . ?
C18_7 C22_7 C21_7 105.3(8) . . ?
O23_7 C22_7 H22_7 112.8 . . ?
C18_7 C22_7 H22_7 112.8 . . ?
C21_7 C22_7 H22_7 112.8 . . ?
O23_7 C24_7 O25_7 108.7(7) . . ?
O23_7 C24_7 C27_7 104.1(11) . . ?
O25_7 C24_7 C27_7 110.1(10) . . ?
O23_7 C24_7 C26_7 110.8(12) . . ?
O25_7 C24_7 C26_7 108.3(10) . . ?
C27_7 C24_7 C26_7 114.7(15) . . ?
C24_7 C26_7 H26A_7 109.5 . . ?
C24_7 C26_7 H26B_7 109.5 . . ?
H26A_7 C26_7 H26B_7 109.5 . . ?
C24_7 C26_7 H26C_7 109.5 . . ?
H26A_7 C26_7 H26C_7 109.5 . . ?
H26B_7 C26_7 H26C_7 109.5 . . ?
C24_7 C27_7 H27A_7 109.5 . . ?
C24_7 C27_7 H27B_7 109.5 . . ?
H27A_7 C27_7 H27B_7 109.5 . . ?
C24_7 C27_7 H27C_7 109.5 . . ?
H27A_7 C27_7 H27C_7 109.5 . . ?
H27B_7 C27_7 H27C_7 109.5 . . ?
O29_7 C28_7 C20_7 113.9(10) . . ?
O29_7 C28_7 H28A_7 108.8 . . ?
C20_7 C28_7 H28A_7 108.8 . . ?
O29_7 C28_7 H28B_7 108.8 . . ?
C20_7 C28_7 H28B_7 108.8 . . ?
H28A_7 C28_7 H28B_7 107.7 . . ?
C28_7 O29_7 Si30_7 128.0(8) . . ?
O29_7 Si30_7 C32_7 104.1(9) . . ?
O29_7 Si30_7 C31_7 111.1(8) . . ?
C32_7 Si30_7 C31_7 113.3(13) . . ?
O29_7 Si30_7 C33_7 111.6(9) . . ?
C32_7 Si30_7 C33_7 111.7(10) . . ?
C31_7 Si30_7 C33_7 105.2(10) . . ?
Si30_7 C31_7 H31A_7 109.5 . . ?
Si30_7 C31_7 H31B_7 109.5 . . ?
H31A_7 C31_7 H31B_7 109.5 . . ?
Si30_7 C31_7 H31C_7 109.5 . . ?
H31A_7 C31_7 H31C_7 109.5 . . ?
H31B_7 C31_7 H31C_7 109.5 . . ?
Si30_7 C32_7 H32A_7 109.5 . . ?
Si30_7 C32_7 H32B_7 109.5 . . ?
H32A_7 C32_7 H32B_7 109.5 . . ?
Si30_7 C32_7 H32C_7 109.5 . . ?
H32A_7 C32_7 H32C_7 109.5 . . ?
H32B_7 C32_7 H32C_7 109.5 . . ?
C35_7 C33_7 C36_7 103(2) . . ?
C35_7 C33_7 C34_7 108(2) . . ?
C36_7 C33_7 C34_7 113.5(18) . . ?
C35_7 C33_7 Si30_7 112.5(12) . . ?
C36_7 C33_7 Si30_7 108.1(15) . . ?
C34_7 C33_7 Si30_7 112.1(12) . . ?
C33_7 C34_7 H34A_7 109.5 . . ?
C33_7 C34_7 H34B_7 109.5 . . ?
H34A_7 C34_7 H34B_7 109.5 . . ?
C33_7 C34_7 H34C_7 109.5 . . ?
H34A_7 C34_7 H34C_7 109.5 . . ?
H34B_7 C34_7 H34C_7 109.5 . . ?
C33_7 C35_7 H35A_7 109.5 . . ?
C33_7 C35_7 H35B_7 109.5 . . ?
H35A_7 C35_7 H35B_7 109.5 . . ?
C33_7 C35_7 H35C_7 109.5 . . ?
H35A_7 C35_7 H35C_7 109.5 . . ?
H35B_7 C35_7 H35C_7 109.5 . . ?
C33_7 C36_7 H36A_7 109.5 . . ?
C33_7 C36_7 H36B_7 109.5 . . ?
H36A_7 C36_7 H36B_7 109.5 . . ?
C33_7 C36_7 H36C_7 109.5 . . ?
H36A_7 C36_7 H36C_7 109.5 . . ?
H36B_7 C36_7 H36C_7 109.5 . . ?
C2_8 O1_8 K2 129.0(5) . . ?
C18_8 O19_8 C20_8 110.9(7) . . ?
C22_8 O23_8 C24_8 109.5(5) . . ?
C24_8 O25_8 C21_8 112.3(6) . . ?
C4_8 N3_8 C2_8 125.3(6) . . ?
C4_8 N3_8 H3_8 117.4 . . ?
C2_8 N3_8 H3_8 117.4 . . ?
C4_8 N5_8 C6_8 112.8(5) . . ?
C9_8 N8_8 C7_8 104.5(6) . . ?
C9_8 N10_8 C6_8 106.7(5) . . ?
C9_8 N10_8 C18_8 125.0(6) . . ?
C6_8 N10_8 C18_8 128.2(7) . . ?
C4_8 N11_8 H11A_8 120.0 . . ?
C4_8 N11_8 H11B_8 120.0 . . ?
H11A_8 N11_8 H11B_8 120.0 . . ?
O1_8 C2_8 N3_8 120.5(6) . . ?
O1_8 C2_8 C7_8 128.2(7) . . ?
N3_8 C2_8 C7_8 111.3(6) . . ?
N11_8 C4_8 N5_8 119.4(6) . . ?
N11_8 C4_8 N3_8 117.9(6) . . ?
N5_8 C4_8 N3_8 122.6(7) . . ?
N5_8 C6_8 C7_8 127.4(6) . . ?
N5_8 C6_8 N10_8 126.4(6) . . ?
C7_8 C6_8 N10_8 106.1(6) . . ?
C6_8 C7_8 N8_8 110.5(6) . . ?
C6_8 C7_8 C2_8 120.6(7) . . ?
N8_8 C7_8 C2_8 128.8(6) . . ?
N8_8 C9_8 N10_8 112.1(6) . . ?
N8_8 C9_8 C12_8 123.3(7) . . ?
N10_8 C9_8 C12_8 124.6(6) . . ?
C13_8 C12_8 C17_8 121.4(8) . . ?
C13_8 C12_8 C9_8 118.6(7) . . ?
C17_8 C12_8 C9_8 119.9(9) . . ?
C12_8 C13_8 C14_8 118.4(8) . . ?
C12_8 C13_8 H13_8 120.8 . . ?
C14_8 C13_8 H13_8 120.8 . . ?
C15_8 C14_8 C13_8 118.3(10) . . ?
C15_8 C14_8 H14_8 120.9 . . ?
C13_8 C14_8 H14_8 120.9 . . ?
C16_8 C15_8 C14_8 123.5(8) . . ?
C16_8 C15_8 H15_8 118.3 . . ?
C14_8 C15_8 H15_8 118.3 . . ?
C15_8 C16_8 C17_8 118.4(10) . . ?
C15_8 C16_8 H16_8 120.8 . . ?
C17_8 C16_8 H16_8 120.8 . . ?
C16_8 C17_8 C12_8 120.1(11) . . ?
C16_8 C17_8 H17_8 119.9 . . ?
C12_8 C17_8 H17_8 119.9 . . ?
O19_8 C18_8 N10_8 110.0(6) . . ?
O19_8 C18_8 C22_8 109.1(6) . . ?
N10_8 C18_8 C22_8 114.7(6) . . ?
O19_8 C18_8 H18_8 107.6 . . ?
N10_8 C18_8 H18_8 107.6 . . ?
C22_8 C18_8 H18_8 107.6 . . ?
O19_8 C20_8 C28_8 106.4(7) . . ?
O19_8 C20_8 C21_8 105.6(6) . . ?
C28_8 C20_8 C21_8 117.7(9) . . ?
O19_8 C20_8 H20_8 108.9 . . ?
C28_8 C20_8 H20_8 108.9 . . ?
C21_8 C20_8 H20_8 108.9 . . ?
O25_8 C21_8 C22_8 102.1(6) . . ?
O25_8 C21_8 C20_8 109.0(9) . . ?
C22_8 C21_8 C20_8 105.4(7) . . ?
O25_8 C21_8 H21_8 113.2 . . ?
C22_8 C21_8 H21_8 113.2 . . ?
C20_8 C21_8 H21_8 113.2 . . ?
O23_8 C22_8 C21_8 105.9(5) . . ?
O23_8 C22_8 C18_8 110.0(6) . . ?
C21_8 C22_8 C18_8 104.5(7) . . ?
O23_8 C22_8 H22_8 112.0 . . ?
C21_8 C22_8 H22_8 112.0 . . ?
C18_8 C22_8 H22_8 112.0 . . ?
O25_8 C24_8 O23_8 106.3(6) . . ?
O25_8 C24_8 C26_8 116.9(12) . . ?
O23_8 C24_8 C26_8 110.1(8) . . ?
O25_8 C24_8 C27_8 109.3(11) . . ?
O23_8 C24_8 C27_8 108.1(9) . . ?
C26_8 C24_8 C27_8 105.9(14) . . ?
C24_8 C26_8 H26A_8 109.5 . . ?
C24_8 C26_8 H26B_8 109.5 . . ?
H26A_8 C26_8 H26B_8 109.5 . . ?
C24_8 C26_8 H26C_8 109.5 . . ?
H26A_8 C26_8 H26C_8 109.5 . . ?
H26B_8 C26_8 H26C_8 109.5 . . ?
C24_8 C27_8 H27A_8 109.5 . . ?
C24_8 C27_8 H27B_8 109.5 . . ?
H27A_8 C27_8 H27B_8 109.5 . . ?
C24_8 C27_8 H27C_8 109.5 . . ?
H27A_8 C27_8 H27C_8 109.5 . . ?
H27B_8 C27_8 H27C_8 109.5 . . ?
O29_8^a C28_8 C20_8 115.9(13) . . ?
O29_8^b C28_8 C20_8 106.0(10) . . ?
O29_8^b C28_8 H28A_8^b 110.5 . . ?
C20_8 C28_8 H28A_8^b 110.5 . . ?
O29_8^b C28_8 H28B_8^b 110.5 . . ?
C20_8 C28_8 H28B_8^b 110.5 . . ?
H28A_8^b C28_8 H28B_8^b 108.7 . . ?
O29_8^a C28_8 H28A_8^a 108.3 . . ?
C20_8 C28_8 H28A_8^a 108.3 . . ?
O29_8^a C28_8 H28B_8^a 108.3 . . ?
C20_8 C28_8 H28B_8^a 108.3 . . ?
H28A_8^a C28_8 H28B_8^a 107.4 . . ?
C28_8 O29_8^b Si30_8^b 126.1(15) . . ?
O29_8^b Si30_8^b C33_8^b 109.6(10) . . ?
O29_8^b Si30_8^b C31_8^b 106.6(13) . . ?
C33_8^b Si30_8^b C31_8^b 114.4(12) . . ?
O29_8^b Si30_8^b C32_8^b 105.6(10) . . ?
C33_8^b Si30_8^b C32_8^b 107.7(11) . . ?
C31_8^b Si30_8^b C32_8^b 112.5(10) . . ?
Si30_8^b C31_8^b H31A_8^b 109.5 . . ?
Si30_8^b C31_8^b H31B_8^b 109.5 . . ?
H31A_8^b C31_8^b H31B_8^b 109.5 . . ?
Si30_8^b C31_8^b H31C_8^b 109.5 . . ?
H31A_8^b C31_8^b H31C_8^b 109.5 . . ?
H31B_8^b C31_8^b H31C_8^b 109.5 . . ?
Si30_8^b C32_8^b H32A_8^b 109.5 . . ?
Si30_8^b C32_8^b H32B_8^b 109.5 . . ?
H32A_8^b C32_8^b H32B_8^b 109.5 . . ?
Si30_8^b C32_8^b H32C_8^b 109.5 . . ?
H32A_8^b C32_8^b H32C_8^b 109.5 . . ?
H32B_8^b C32_8^b H32C_8^b 109.5 . . ?
C36_8^b C33_8^b C34_8^b 100(2) . . ?
C36_8^b C33_8^b C35_8^b 110(2) . . ?
C34_8^b C33_8^b C35_8^b 114(2) . . ?
C36_8^b C33_8^b Si30_8^b 111.8(14) . . ?
C34_8^b C33_8^b Si30_8^b 113.9(16) . . ?
C35_8^b C33_8^b Si30_8^b 107.2(18) . . ?
C33_8^b C34_8^b H34A_8^b 109.5 . . ?
C33_8^b C34_8^b H34B_8^b 109.5 . . ?
H34A_8^b C34_8^b H34B_8^b 109.5 . . ?
C33_8^b C34_8^b H34C_8^b 109.5 . . ?
H34A_8^b C34_8^b H34C_8^b 109.5 . . ?
H34B_8^b C34_8^b H34C_8^b 109.5 . . ?
C33_8^b C35_8^b H35A_8^b 109.5 . . ?
C33_8^b C35_8^b H35B_8^b 109.5 . . ?
H35A_8^b C35_8^b H35B_8^b 109.5 . . ?
C33_8^b C35_8^b H35C_8^b 109.5 . . ?
H35A_8^b C35_8^b H35C_8^b 109.5 . . ?
H35B_8^b C35_8^b H35C_8^b 109.5 . . ?
C33_8^b C36_8^b H36A_8^b 109.5 . . ?
C33_8^b C36_8^b H36B_8^b 109.5 . . ?
H36A_8^b C36_8^b H36B_8^b 109.5 . . ?
C33_8^b C36_8^b H36C_8^b 109.5 . . ?
H36A_8^b C36_8^b H36C_8^b 109.5 . . ?
H36B_8^b C36_8^b H36C_8^b 109.5 . . ?
O29_8^a Si30_8^a C32_8^a 115.2(15) . . ?
O29_8^a Si30_8^a C33_8^a 109.5(14) . . ?
C32_8^a Si30_8^a C33_8^a 109.7(15) . . ?
O29_8^a Si30_8^a C31_8^a 101.8(13) . . ?
C32_8^a Si30_8^a C31_8^a 112.0(16) . . ?
C33_8^a Si30_8^a C31_8^a 108.2(15) . . ?
C28_8 O29_8^a Si30_8^a 122.4(19) . . ?
Si30_8^a C31_8^a H31D_8^a 109.5 . . ?
Si30_8^a C31_8^a H31E_8^a 109.5 . . ?
H31D_8^a C31_8^a H31E_8^a 109.5 . . ?
Si30_8^a C31_8^a H31F_8^a 109.5 . . ?
H31D_8^a C31_8^a H31F_8^a 109.5 . . ?
H31E_8^a C31_8^a H31F_8^a 109.5 . . ?
Si30_8^a C32_8^a H32D_8^a 109.5 . . ?
Si30_8^a C32_8^a H32E_8^a 109.5 . . ?
H32D_8^a C32_8^a H32E_8^a 109.5 . . ?
Si30_8^a C32_8^a H32F_8^a 109.5 . . ?
H32D_8^a C32_8^a H32F_8^a 109.5 . . ?
H32E_8^a C32_8^a H32F_8^a 109.5 . . ?
C34_8^a C33_8^a C35_8^a 107(2) . . ?
C34_8^a C33_8^a C36_8^a 118(3) . . ?
C35_8^a C33_8^a C36_8^a 106(2) . . ?
C34_8^a C33_8^a Si30_8^a 110.3(19) . . ?
C35_8^a C33_8^a Si30_8^a 112.8(19) . . ?
C36_8^a C33_8^a Si30_8^a 103(2) . . ?
C33_8^a C34_8^a H34D_8^a 109.5 . . ?
C33_8^a C34_8^a H34E_8^a 109.5 . . ?
H34D_8^a C34_8^a H34E_8^a 109.5 . . ?
C33_8^a C34_8^a H34F_8^a 109.5 . . ?
H34D_8^a C34_8^a H34F_8^a 109.5 . . ?
H34E_8^a C34_8^a H34F_8^a 109.5 . . ?
C33_8^a C35_8^a H35D_8^a 109.5 . . ?
C33_8^a C35_8^a H35E_8^a 109.5 . . ?
H35D_8^a C35_8^a H35E_8^a 109.5 . . ?
C33_8^a C35_8^a H35F_8^a 109.5 . . ?
H35D_8^a C35_8^a H35F_8^a 109.5 . . ?
H35E_8^a C35_8^a H35F_8^a 109.5 . . ?
C33_8^a C36_8^a H36D_8^a 109.5 . . ?
C33_8^a C36_8^a H36E_8^a 109.5 . . ?
H36D_8^a C36_8^a H36E_8^a 109.5 . . ?
C33_8^a C36_8^a H36F_8^a 109.5 . . ?
H36D_8^a C36_8^a H36F_8^a 109.5 . . ?
H36E_8^a C36_8^a H36F_8^a 109.5 . . ?
O29_9 Si30_9 C32_9 108.8(7) . . ?
O29_9 Si30_9 C31_9 107.5(8) . . ?
C32_9 Si30_9 C31_9 110.5(12) . . ?
O29_9 Si30_9 C33_9 106.8(7) . . ?
C32_9 Si30_9 C33_9 113.2(10) . . ?
C31_9 Si30_9 C33_9 109.9(8) . . ?
C2_9 O1_9 K3 128.6(4) . . ?
C18_9 O19_9 C20_9 110.8(7) . . ?
C22_9 O23_9 C24_9 109.9(7) . . ?
C21_9 O25_9 C24_9 106.4(8) . . ?
C28_9 O29_9 Si30_9 126.8(8) . . ?
C4_9 N3_9 C2_9 124.4(5) . . ?
C4_9 N3_9 H3_9 117.8 . . ?
C2_9 N3_9 H3_9 117.8 . . ?
C4_9 N5_9 C6_9 112.9(5) . . ?
C9_9 N8_9 C7_9 105.3(5) . . ?
C6_9 N10_9 C9_9 106.7(5) . . ?
C6_9 N10_9 C18_9 127.2(6) . . ?
C9_9 N10_9 C18_9 125.9(6) . . ?
C4_9 N11_9 H11A_9 120.0 . . ?
C4_9 N11_9 H11B_9 120.0 . . ?
H11A_9 N11_9 H11B_9 120.0 . . ?
O1_9 C2_9 N3_9 120.1(5) . . ?
O1_9 C2_9 C7_9 128.0(5) . . ?
N3_9 C2_9 C7_9 111.9(5) . . ?
N5_9 C4_9 N11_9 119.7(6) . . ?
N5_9 C4_9 N3_9 123.9(5) . . ?
N11_9 C4_9 N3_9 116.4(6) . . ?
N10_9 C6_9 N5_9 126.5(6) . . ?
N10_9 C6_9 C7_9 106.0(5) . . ?
N5_9 C6_9 C7_9 127.4(6) . . ?
N8_9 C7_9 C6_9 110.5(5) . . ?
N8_9 C7_9 C2_9 130.1(5) . . ?
C6_9 C7_9 C2_9 119.3(5) . . ?
N8_9 C9_9 N10_9 111.4(6) . . ?
N8_9 C9_9 C12_9 124.2(6) . . ?
N10_9 C9_9 C12_9 124.4(6) . . ?
C13_9 C12_9 C17_9 119.8(8) . . ?
C13_9 C12_9 C9_9 119.2(8) . . ?
C17_9 C12_9 C9_9 121.0(9) . . ?
C12_9 C13_9 C14_9 121.4(9) . . ?
C12_9 C13_9 H13_9 119.3 . . ?
C14_9 C13_9 H13_9 119.3 . . ?
C15_9 C14_9 C13_9 119.1(11) . . ?
C15_9 C14_9 H14_9 120.4 . . ?
C13_9 C14_9 H14_9 120.4 . . ?
C14_9 C15_9 C16_9 121.8(9) . . ?
C14_9 C15_9 H15_9 119.1 . . ?
C16_9 C15_9 H15_9 119.1 . . ?
C15_9 C16_9 C17_9 117.9(11) . . ?
C15_9 C16_9 H16_9 121.1 . . ?
C17_9 C16_9 H16_9 121.1 . . ?
C12_9 C17_9 C16_9 120.0(12) . . ?
C12_9 C17_9 H17_9 120.0 . . ?
C16_9 C17_9 H17_9 120.0 . . ?
O19_9 C18_9 N10_9 108.2(6) . . ?
O19_9 C18_9 C22_9 109.0(6) . . ?
N10_9 C18_9 C22_9 113.7(7) . . ?
O19_9 C18_9 H18_9 108.6 . . ?
N10_9 C18_9 H18_9 108.6 . . ?
C22_9 C18_9 H18_9 108.6 . . ?
O19_9 C20_9 C21_9 106.7(8) . . ?
O19_9 C20_9 C28_9 111.4(8) . . ?
C21_9 C20_9 C28_9 109.8(11) . . ?
O19_9 C20_9 H20_9 109.6 . . ?
C21_9 C20_9 H20_9 109.6 . . ?
C28_9 C20_9 H20_9 109.6 . . ?
O25_9 C21_9 C20_9 110.2(10) . . ?
O25_9 C21_9 C22_9 102.0(7) . . ?
C20_9 C21_9 C22_9 106.4(7) . . ?
O25_9 C21_9 H21_9 112.5 . . ?
C20_9 C21_9 H21_9 112.5 . . ?
C22_9 C21_9 H21_9 112.5 . . ?
O23_9 C22_9 C21_9 105.6(6) . . ?
O23_9 C22_9 C18_9 110.8(6) . . ?
C21_9 C22_9 C18_9 102.4(7) . . ?
O23_9 C22_9 H22_9 112.5 . . ?
C21_9 C22_9 H22_9 112.5 . . ?
C18_9 C22_9 H22_9 112.5 . . ?
O23_9 C24_9 O25_9 104.3(7) . . ?
O23_9 C24_9 C27_9 109.5(10) . . ?
O25_9 C24_9 C27_9 110.6(10) . . ?
O23_9 C24_9 C26_9 108.9(9) . . ?
O25_9 C24_9 C26_9 110.1(12) . . ?
C27_9 C24_9 C26_9 113.1(11) . . ?
C24_9 C26_9 H26A_9 109.5 . . ?
C24_9 C26_9 H26B_9 109.5 . . ?
H26A_9 C26_9 H26B_9 109.5 . . ?
C24_9 C26_9 H26C_9 109.5 . . ?
H26A_9 C26_9 H26C_9 109.5 . . ?
H26B_9 C26_9 H26C_9 109.5 . . ?
C24_9 C27_9 H27A_9 109.5 . . ?
C24_9 C27_9 H27B_9 109.5 . . ?
H27A_9 C27_9 H27B_9 109.5 . . ?
C24_9 C27_9 H27C_9 109.5 . . ?
H27A_9 C27_9 H27C_9 109.5 . . ?
H27B_9 C27_9 H27C_9 109.5 . . ?
O29_9 C28_9 C20_9 109.3(9) . . ?
O29_9 C28_9 H28A_9 109.8 . . ?
C20_9 C28_9 H28A_9 109.8 . . ?
O29_9 C28_9 H28B_9 109.8 . . ?
C20_9 C28_9 H28B_9 109.8 . . ?
H28A_9 C28_9 H28B_9 108.3 . . ?
Si30_9 C31_9 H31A_9 109.5 . . ?
Si30_9 C31_9 H31B_9 109.5 . . ?
H31A_9 C31_9 H31B_9 109.5 . . ?
Si30_9 C31_9 H31C_9 109.5 . . ?
H31A_9 C31_9 H31C_9 109.5 . . ?
H31B_9 C31_9 H31C_9 109.5 . . ?
Si30_9 C32_9 H32A_9 109.5 . . ?
Si30_9 C32_9 H32B_9 109.5 . . ?
H32A_9 C32_9 H32B_9 109.5 . . ?
Si30_9 C32_9 H32C_9 109.5 . . ?
H32A_9 C32_9 H32C_9 109.5 . . ?
H32B_9 C32_9 H32C_9 109.5 . . ?
C36_9 C33_9 C35_9 112.5(19) . . ?
C36_9 C33_9 C34_9 109.7(12) . . ?
C35_9 C33_9 C34_9 106(2) . . ?
C36_9 C33_9 Si30_9 108.6(12) . . ?
C35_9 C33_9 Si30_9 110.0(10) . . ?
C34_9 C33_9 Si30_9 110.0(14) . . ?
C33_9 C34_9 H34A_9 109.5 . . ?
C33_9 C34_9 H34B_9 109.5 . . ?
H34A_9 C34_9 H34B_9 109.5 . . ?
C33_9 C34_9 H34C_9 109.5 . . ?
H34A_9 C34_9 H34C_9 109.5 . . ?
H34B_9 C34_9 H34C_9 109.5 . . ?
C33_9 C35_9 H35A_9 109.5 . . ?
C33_9 C35_9 H35B_9 109.5 . . ?
H35A_9 C35_9 H35B_9 109.5 . . ?
C33_9 C35_9 H35C_9 109.5 . . ?
H35A_9 C35_9 H35C_9 109.5 . . ?
H35B_9 C35_9 H35C_9 109.5 . . ?
C33_9 C36_9 H36A_9 109.5 . . ?
C33_9 C36_9 H36B_9 109.5 . . ?
H36A_9 C36_9 H36B_9 109.5 . . ?
C33_9 C36_9 H36C_9 109.5 . . ?
H36A_9 C36_9 H36C_9 109.5 . . ?
H36B_9 C36_9 H36C_9 109.5 . . ?
C2_10 O1_10 K3 129.8(4) . . ?
C18_10 O19_10 C20_10 113.5(7) . . ?
C22_10 O23_10 C24_10 104.6(9) . . ?
C21_10 O25_10 C24_10 113.6(9) . . ?
C4_10 N3_10 C2_10 125.1(5) . . ?
C4_10 N3_10 H3_10 117.5 . . ?
C2_10 N3_10 H3_10 117.5 . . ?
C4_10 N5_10 C6_10 112.2(5) . . ?
C9_10 N8_10 C7_10 106.0(5) . . ?
C6_10 N10_10 C9_10 106.0(5) . . ?
C6_10 N10_10 C18_10 128.6(5) . . ?
C9_10 N10_10 C18_10 125.4(5) . . ?
C4_10 N11_10 H11A_10 120.0 . . ?
C4_10 N11_10 H11B_10 120.0 . . ?
H11A_10 N11_10 H11B_10 120.0 . . ?
O1_10 C2_10 N3_10 120.2(5) . . ?
O1_10 C2_10 C7_10 128.3(5) . . ?
N3_10 C2_10 C7_10 111.4(5) . . ?
N11_10 C4_10 N5_10 118.9(5) . . ?
N11_10 C4_10 N3_10 117.2(5) . . ?
N5_10 C4_10 N3_10 123.9(5) . . ?
N5_10 C6_10 N10_10 126.3(6) . . ?
N5_10 C6_10 C7_10 127.8(6) . . ?
N10_10 C6_10 C7_10 105.9(5) . . ?
C6_10 C7_10 N8_10 110.3(5) . . ?
C6_10 C7_10 C2_10 119.6(5) . . ?
N8_10 C7_10 C2_10 130.1(5) . . ?
N8_10 C9_10 N10_10 111.8(5) . . ?
N8_10 C9_10 C12_10 124.1(5) . . ?
N10_10 C9_10 C12_10 124.0(5) . . ?
C13_10 C12_10 C17_10 119.2(6) . . ?
C13_10 C12_10 C9_10 117.9(6) . . ?
C17_10 C12_10 C9_10 122.8(6) . . ?
C12_10 C13_10 C14_10 120.3(7) . . ?
C12_10 C13_10 H13_10 119.9 . . ?
C14_10 C13_10 H13_10 119.9 . . ?
C15_10 C14_10 C13_10 119.5(7) . . ?
C15_10 C14_10 H14_10 120.3 . . ?
C13_10 C14_10 H14_10 120.3 . . ?
C14_10 C15_10 C16_10 121.0(6) . . ?
C14_10 C15_10 H15_10 119.5 . . ?
C16_10 C15_10 H15_10 119.5 . . ?
C15_10 C16_10 C17_10 120.3(7) . . ?
C15_10 C16_10 H16_10 119.9 . . ?
C17_10 C16_10 H16_10 119.9 . . ?
C16_10 C17_10 C12_10 119.8(7) . . ?
C16_10 C17_10 H17_10 120.1 . . ?
C12_10 C17_10 H17_10 120.1 . . ?
O19_10 C18_10 N10_10 109.3(7) . . ?
O19_10 C18_10 C22_10 107.7(6) . . ?
N10_10 C18_10 C22_10 114.9(6) . . ?
O19_10 C18_10 H18_10 108.3 . . ?
N10_10 C18_10 H18_10 108.3 . . ?
C22_10 C18_10 H18_10 108.3 . . ?
O19_10 C20_10 C28_10 108.8(8) . . ?
O19_10 C20_10 C21_10 105.0(7) . . ?
C28_10 C20_10 C21_10 111.8(10) . . ?
O19_10 C20_10 H20_10 110.4 . . ?
C28_10 C20_10 H20_10 110.4 . . ?
C21_10 C20_10 H20_10 110.4 . . ?
O25_10 C21_10 C20_10 123.0(16) . . ?
O25_10 C21_10 C22_10 104.2(10) . . ?
C20_10 C21_10 C22_10 108.7(7) . . ?
O25_10 C21_10 H21_10 106.6 . . ?
C20_10 C21_10 H21_10 106.6 . . ?
C22_10 C21_10 H21_10 106.6 . . ?
O23_10 C22_10 C21_10 106.6(8) . . ?
O23_10 C22_10 C18_10 112.6(7) . . ?
C21_10 C22_10 C18_10 104.2(8) . . ?
O23_10 C22_10 H22_10 111.0 . . ?
C21_10 C22_10 H22_10 111.0 . . ?
C18_10 C22_10 H22_10 111.0 . . ?
O25_10 C24_10 C27_10 119(2) . . ?
O25_10 C24_10 O23_10 101.6(8) . . ?
C27_10 C24_10 O23_10 107.6(9) . . ?
O25_10 C24_10 C26_10 102.5(12) . . ?
C27_10 C24_10 C26_10 121.7(18) . . ?
O23_10 C24_10 C26_10 101.0(12) . . ?
C24_10 C26_10 H26A_10 109.5 . . ?
C24_10 C26_10 H26B_10 109.5 . . ?
H26A_10 C26_10 H26B_10 109.5 . . ?
C24_10 C26_10 H26C_10 109.5 . . ?
H26A_10 C26_10 H26C_10 109.5 . . ?
H26B_10 C26_10 H26C_10 109.5 . . ?
C24_10 C27_10 H27A_10 109.5 . . ?
C24_10 C27_10 H27B_10 109.5 . . ?
H27A_10 C27_10 H27B_10 109.5 . . ?
C24_10 C27_10 H27C_10 109.5 . . ?
H27A_10 C27_10 H27C_10 109.5 . . ?
H27B_10 C27_10 H27C_10 109.5 . . ?
O29_10^b C28_10 C20_10 112.6(13) . . ?
O29_10^a C28_10 C20_10 109.1(11) . . ?
O29_10^c C28_10 C20_10 96.4(13) . . ?
O29_10^a C28_10 H28A_10^a 109.9 . . ?
C20_10 C28_10 H28A_10^a 109.9 . . ?
O29_10^a C28_10 H28B_10^a 109.9 . . ?
C20_10 C28_10 H28B_10^a 109.9 . . ?
H28A_10^a C28_10 H28B_10^a 108.3 . . ?
O29_10^b C28_10 H28A_10^b 109.1 . . ?
C20_10 C28_10 H28A_10^b 109.1 . . ?
O29_10^b C28_10 H28B_10^b 109.1 . . ?
C20_10 C28_10 H28B_10^b 109.1 . . ?
H28A_10^b C28_10 H28B_10^b 107.8 . . ?
O29_10^c C28_10 H28A_10^c 112.5 . . ?
C20_10 C28_10 H28A_10^c 112.5 . . ?
O29_10^c C28_10 H28B_10^c 112.5 . . ?
C20_10 C28_10 H28B_10^c 112.5 . . ?
H28A_10^c C28_10 H28B_10^c 110.0 . . ?
O29_10^a Si30_10^a C33_10^a 112.2(9) . . ?
O29_10^a Si30_10^a C32_10^a 107.0(11) . . ?
C33_10^a Si30_10^a C32_10^a 115.2(12) . . ?
O29_10^a Si30_10^a C31_10^a 102.6(11) . . ?
C33_10^a Si30_10^a C31_10^a 108.3(11) . . ?
C32_10^a Si30_10^a C31_10^a 110.8(14) . . ?
C28_10 O29_10^a Si30_10^a 131.5(14) . . ?
Si30_10^a C31_10^a H31A_10^a 109.5 . . ?
Si30_10^a C31_10^a H31B_10^a 109.5 . . ?
H31A_10^a C31_10^a H31B_10^a 109.5 . . ?
Si30_10^a C31_10^a H31C_10^a 109.5 . . ?
H31A_10^a C31_10^a H31C_10^a 109.5 . . ?
H31B_10^a C31_10^a H31C_10^a 109.5 . . ?
Si30_10^a C32_10^a H32A_10^a 109.5 . . ?
Si30_10^a C32_10^a H32B_10^a 109.5 . . ?
H32A_10^a C32_10^a H32B_10^a 109.5 . . ?
Si30_10^a C32_10^a H32C_10^a 109.5 . . ?
H32A_10^a C32_10^a H32C_10^a 109.5 . . ?
H32B_10^a C32_10^a H32C_10^a 109.5 . . ?
C36_10^a C33_10^a C35_10^a 111(2) . . ?
C36_10^a C33_10^a C34_10^a 121.8(19) . . ?
C35_10^a C33_10^a C34_10^a 98(2) . . ?
C36_10^a C33_10^a Si30_10^a 109.5(14) . . ?
C35_10^a C33_10^a Si30_10^a 105.1(14) . . ?
C34_10^a C33_10^a Si30_10^a 109.8(13) . . ?
C33_10^a C34_10^a H34A_10^a 109.5 . . ?
C33_10^a C34_10^a H34B_10^a 109.5 . . ?
H34A_10^a C34_10^a H34B_10^a 109.5 . . ?
C33_10^a C34_10^a H34C_10^a 109.5 . . ?
H34A_10^a C34_10^a H34C_10^a 109.5 . . ?
H34B_10^a C34_10^a H34C_10^a 109.5 . . ?
C33_10^a C35_10^a H35A_10^a 109.5 . . ?
C33_10^a C35_10^a H35B_10^a 109.5 . . ?
H35A_10^a C35_10^a H35B_10^a 109.5 . . ?
C33_10^a C35_10^a H35C_10^a 109.5 . . ?
H35A_10^a C35_10^a H35C_10^a 109.5 . . ?
H35B_10^a C35_10^a H35C_10^a 109.5 . . ?
C33_10^a C36_10^a H36A_10^a 109.5 . . ?
C33_10^a C36_10^a H36B_10^a 109.5 . . ?
H36A_10^a C36_10^a H36B_10^a 109.5 . . ?
C33_10^a C36_10^a H36C_10^a 109.5 . . ?
H36A_10^a C36_10^a H36C_10^a 109.5 . . ?
H36B_10^a C36_10^a H36C_10^a 109.5 . . ?
O29_10^b Si30_10^b C31_10^b 105.8(13) . . ?
O29_10^b Si30_10^b C33_10^b 104.9(11) . . ?
C31_10^b Si30_10^b C33_10^b 112.1(10) . . ?
O29_10^b Si30_10^b C32_10^b 118.1(9) . . ?
C31_10^b Si30_10^b C32_10^b 104.8(14) . . ?
C33_10^b Si30_10^b C32_10^b 111.1(9) . . ?
C28_10 O29_10^b Si30_10^b 131.0(17) . . ?
Si30_10^b C31_10^b H31D_10^b 109.5 . . ?
Si30_10^b C31_10^b H31E_10^b 109.5 . . ?
H31D_10^b C31_10^b H31E_10^b 109.5 . . ?
Si30_10^b C31_10^b H31F_10^b 109.5 . . ?
H31D_10^b C31_10^b H31F_10^b 109.5 . . ?
H31E_10^b C31_10^b H31F_10^b 109.5 . . ?
Si30_10^b C32_10^b H32D_10^b 109.5 . . ?
Si30_10^b C32_10^b H32E_10^b 109.5 . . ?
H32D_10^b C32_10^b H32E_10^b 109.5 . . ?
Si30_10^b C32_10^b H32F_10^b 109.5 . . ?
H32D_10^b C32_10^b H32F_10^b 109.5 . . ?
H32E_10^b C32_10^b H32F_10^b 109.5 . . ?
C34_10^b C33_10^b C36_10^b 109.4(15) . . ?
C34_10^b C33_10^b C35_10^b 109.9(17) . . ?
C36_10^b C33_10^b C35_10^b 109.6(16) . . ?
C34_10^b C33_10^b Si30_10^b 111.8(13) . . ?
C36_10^b C33_10^b Si30_10^b 109.4(13) . . ?
C35_10^b C33_10^b Si30_10^b 106.6(12) . . ?
C33_10^b C34_10^b H34D_10^b 109.5 . . ?
C33_10^b C34_10^b H34E_10^b 109.5 . . ?
H34D_10^b C34_10^b H34E_10^b 109.5 . . ?
C33_10^b C34_10^b H34F_10^b 109.5 . . ?
H34D_10^b C34_10^b H34F_10^b 109.5 . . ?
H34E_10^b C34_10^b H34F_10^b 109.5 . . ?
C33_10^b C35_10^b H35D_10^b 109.5 . . ?
C33_10^b C35_10^b H35E_10^b 109.5 . . ?
H35D_10^b C35_10^b H35E_10^b 109.5 . . ?
C33_10^b C35_10^b H35F_10^b 109.5 . . ?
H35D_10^b C35_10^b H35F_10^b 109.5 . . ?
H35E_10^b C35_10^b H35F_10^b 109.5 . . ?
C33_10^b C36_10^b H36D_10^b 109.5 . . ?
C33_10^b C36_10^b H36E_10^b 109.5 . . ?
H36D_10^b C36_10^b H36E_10^b 109.5 . . ?
C33_10^b C36_10^b H36F_10^b 109.5 . . ?
H36D_10^b C36_10^b H36F_10^b 109.5 . . ?
H36E_10^b C36_10^b H36F_10^b 109.5 . . ?
O29_10^c Si30_10^c C31_10^c 110.1(17) . . ?
O29_10^c Si30_10^c C33_10^c 108.6(14) . . ?
C31_10^c Si30_10^c C33_10^c 112.3(16) . . ?
O29_10^c Si30_10^c C32_10^c 103.0(18) . . ?
C31_10^c Si30_10^c C32_10^c 111.7(19) . . ?
C33_10^c Si30_10^c C32_10^c 110.6(16) . . ?
C28_10 O29_10^c Si30_10^c 136(2) . . ?
Si30_10^c C31_10^c H31G_10^c 109.5 . . ?
Si30_10^c C31_10^c H31H_10^c 109.5 . . ?
H31G_10^c C31_10^c H31H_10^c 109.5 . . ?
Si30_10^c C31_10^c H31I_10^c 109.5 . . ?
H31G_10^c C31_10^c H31I_10^c 109.5 . . ?
H31H_10^c C31_10^c H31I_10^c 109.5 . . ?
Si30_10^c C32_10^c H32G_10^c 109.5 . . ?
Si30_10^c C32_10^c H32H_10^c 109.5 . . ?
H32G_10^c C32_10^c H32H_10^c 109.5 . . ?
Si30_10^c C32_10^c H32I_10^c 109.5 . . ?
H32G_10^c C32_10^c H32I_10^c 109.5 . . ?
H32H_10^c C32_10^c H32I_10^c 109.5 . . ?
C34_10^c C33_10^c C36_10^c 115(3) . . ?
C34_10^c C33_10^c C35_10^c 103(3) . . ?
C36_10^c C33_10^c C35_10^c 113(3) . . ?
C34_10^c C33_10^c Si30_10^c 108.3(18) . . ?
C36_10^c C33_10^c Si30_10^c 107.7(16) . . ?
C35_10^c C33_10^c Si30_10^c 109.8(18) . . ?
C33_10^c C34_10^c H34G_10^c 109.5 . . ?
C33_10^c C34_10^c H34H_10^c 109.5 . . ?
H34G_10^c C34_10^c H34H_10^c 109.5 . . ?
C33_10^c C34_10^c H34I_10^c 109.5 . . ?
H34G_10^c C34_10^c H34I_10^c 109.5 . . ?
H34H_10^c C34_10^c H34I_10^c 109.5 . . ?
C33_10^c C35_10^c H35G_10^c 109.5 . . ?
C33_10^c C35_10^c H35H_10^c 109.5 . . ?
H35G_10^c C35_10^c H35H_10^c 109.5 . . ?
C33_10^c C35_10^c H35I_10^c 109.5 . . ?
H35G_10^c C35_10^c H35I_10^c 109.5 . . ?
H35H_10^c C35_10^c H35I_10^c 109.5 . . ?
C33_10^c C36_10^c H36G_10^c 109.5 . . ?
C33_10^c C36_10^c H36H_10^c 109.5 . . ?
H36G_10^c C36_10^c H36H_10^c 109.5 . . ?
C33_10^c C36_10^c H36I_10^c 109.5 . . ?
H36G_10^c C36_10^c H36I_10^c 109.5 . . ?
H36H_10^c C36_10^c H36I_10^c 109.5 . . ?
O29_11 Si30_11 C32_11 110.0(4) . . ?
O29_11 Si30_11 C31_11 106.4(3) . . ?
C32_11 Si30_11 C31_11 109.7(4) . . ?
O29_11 Si30_11 C33_11 108.1(3) . . ?
C32_11 Si30_11 C33_11 111.1(4) . . ?
C31_11 Si30_11 C33_11 111.3(4) . . ?
C2_11 O1_11 K3 130.8(4) . . ?
C18_11 O19_11 C20_11 110.7(5) . . ?
C21_11 O25_11 C24_11 107.7(4) . . ?
C28_11 O29_11 Si30_11 121.7(5) . . ?
C22_11 O23_11 C24_11 107.2(5) . . ?
C4_11 N3_11 C2_11 125.9(5) . . ?
C4_11 N3_11 H3_11 117.0 . . ?
C2_11 N3_11 H3_11 117.0 . . ?
C4_11 N5_11 C6_11 114.1(5) . . ?
C9_11 N8_11 C7_11 105.2(5) . . ?
C6_11 N10_11 C9_11 106.6(5) . . ?
C6_11 N10_11 C18_11 127.6(5) . . ?
C9_11 N10_11 C18_11 125.7(5) . . ?
C4_11 N11_11 H11A_11 120.0 . . ?
C4_11 N11_11 H11B_11 120.0 . . ?
H11A_11 N11_11 H11B_11 120.0 . . ?
O1_11 C2_11 N3_11 120.5(5) . . ?
O1_11 C2_11 C7_11 128.5(6) . . ?
N3_11 C2_11 C7_11 111.0(5) . . ?
N11_11 C4_11 N5_11 120.2(5) . . ?
N11_11 C4_11 N3_11 118.3(5) . . ?
N5_11 C4_11 N3_11 121.5(5) . . ?
N5_11 C6_11 C7_11 128.0(5) . . ?
N5_11 C6_11 N10_11 126.6(5) . . ?
C7_11 C6_11 N10_11 105.4(6) . . ?
C6_11 C7_11 N8_11 111.0(5) . . ?
C6_11 C7_11 C2_11 119.4(6) . . ?
N8_11 C7_11 C2_11 129.6(5) . . ?
N8_11 C9_11 N10_11 111.8(6) . . ?
N8_11 C9_11 C12_11 122.9(6) . . ?
N10_11 C9_11 C12_11 125.2(5) . . ?
C13_11 C12_11 C17_11 120.8(7) . . ?
C13_11 C12_11 C9_11 118.6(7) . . ?
C17_11 C12_11 C9_11 120.6(7) . . ?
C12_11 C13_11 C14_11 120.8(9) . . ?
C12_11 C13_11 H13_11 119.6 . . ?
C14_11 C13_11 H13_11 119.6 . . ?
C13_11 C14_11 C15_11 118.7(11) . . ?
C13_11 C14_11 H14_11 120.6 . . ?
C15_11 C14_11 H14_11 120.6 . . ?
C14_11 C15_11 C16_11 120.8(9) . . ?
C14_11 C15_11 H15_11 119.6 . . ?
C16_11 C15_11 H15_11 119.6 . . ?
C17_11 C16_11 C15_11 119.8(10) . . ?
C17_11 C16_11 H16_11 120.1 . . ?
C15_11 C16_11 H16_11 120.1 . . ?
C16_11 C17_11 C12_11 119.0(10) . . ?
C16_11 C17_11 H17_11 120.5 . . ?
C12_11 C17_11 H17_11 120.5 . . ?
O19_11 C18_11 N10_11 111.1(5) . . ?
O19_11 C18_11 C22_11 106.7(5) . . ?
N10_11 C18_11 C22_11 113.4(5) . . ?
O19_11 C18_11 H18_11 108.5 . . ?
N10_11 C18_11 H18_11 108.5 . . ?
C22_11 C18_11 H18_11 108.5 . . ?
O19_11 C20_11 C28_11 111.6(5) . . ?
O19_11 C20_11 C21_11 104.8(5) . . ?
C28_11 C20_11 C21_11 115.1(5) . . ?
O19_11 C20_11 H20_11 108.4 . . ?
C28_11 C20_11 H20_11 108.4 . . ?
C21_11 C20_11 H20_11 108.3 . . ?
O25_11 C21_11 C22_11 105.4(5) . . ?
O25_11 C21_11 C20_11 110.0(4) . . ?
C22_11 C21_11 C20_11 105.5(5) . . ?
O25_11 C21_11 H21_11 111.8 . . ?
C22_11 C21_11 H21_11 111.8 . . ?
C20_11 C21_11 H21_11 111.8 . . ?
O23_11 C22_11 C18_11 107.2(5) . . ?
O23_11 C22_11 C21_11 103.9(4) . . ?
C18_11 C22_11 C21_11 105.9(5) . . ?
O23_11 C22_11 H22_11 113.1 . . ?
C18_11 C22_11 H22_11 113.1 . . ?
C21_11 C22_11 H22_11 113.1 . . ?
O23_11 C24_11 O25_11 104.9(4) . . ?
O23_11 C24_11 C26_11 107.9(6) . . ?
O25_11 C24_11 C26_11 109.0(5) . . ?
O23_11 C24_11 C27_11 111.2(5) . . ?
O25_11 C24_11 C27_11 109.4(6) . . ?
C26_11 C24_11 C27_11 114.0(5) . . ?
C24_11 C26_11 H26A_11 109.5 . . ?
C24_11 C26_11 H26B_11 109.5 . . ?
H26A_11 C26_11 H26B_11 109.5 . . ?
C24_11 C26_11 H26C_11 109.5 . . ?
H26A_11 C26_11 H26C_11 109.5 . . ?
H26B_11 C26_11 H26C_11 109.5 . . ?
C24_11 C27_11 H27A_11 109.5 . . ?
C24_11 C27_11 H27B_11 109.5 . . ?
H27A_11 C27_11 H27B_11 109.5 . . ?
C24_11 C27_11 H27C_11 109.5 . . ?
H27A_11 C27_11 H27C_11 109.5 . . ?
H27B_11 C27_11 H27C_11 109.5 . . ?
O29_11 C28_11 C20_11 109.4(5) . . ?
O29_11 C28_11 H28A_11 109.8 . . ?
C20_11 C28_11 H28A_11 109.8 . . ?
O29_11 C28_11 H28B_11 109.8 . . ?
C20_11 C28_11 H28B_11 109.8 . . ?
H28A_11 C28_11 H28B_11 108.2 . . ?
Si30_11 C31_11 H31A_11 109.5 . . ?
Si30_11 C31_11 H31B_11 109.5 . . ?
H31A_11 C31_11 H31B_11 109.5 . . ?
Si30_11 C31_11 H31C_11 109.5 . . ?
H31A_11 C31_11 H31C_11 109.5 . . ?
H31B_11 C31_11 H31C_11 109.5 . . ?
Si30_11 C32_11 H32A_11 109.5 . . ?
Si30_11 C32_11 H32B_11 109.5 . . ?
H32A_11 C32_11 H32B_11 109.5 . . ?
Si30_11 C32_11 H32C_11 109.5 . . ?
H32A_11 C32_11 H32C_11 109.5 . . ?
H32B_11 C32_11 H32C_11 109.5 . . ?
C36_11 C33_11 C34_11 108.0(7) . . ?
C36_11 C33_11 C35_11 109.0(10) . . ?
C34_11 C33_11 C35_11 107.8(8) . . ?
C36_11 C33_11 Si30_11 111.0(6) . . ?
C34_11 C33_11 Si30_11 110.4(5) . . ?
C35_11 C33_11 Si30_11 110.6(6) . . ?
C33_11 C34_11 H34A_11 109.5 . . ?
C33_11 C34_11 H34B_11 109.5 . . ?
H34A_11 C34_11 H34B_11 109.5 . . ?
C33_11 C34_11 H34C_11 109.5 . . ?
H34A_11 C34_11 H34C_11 109.5 . . ?
H34B_11 C34_11 H34C_11 109.5 . . ?
C33_11 C35_11 H35A_11 109.5 . . ?
C33_11 C35_11 H35B_11 109.5 . . ?
H35A_11 C35_11 H35B_11 109.5 . . ?
C33_11 C35_11 H35C_11 109.5 . . ?
H35A_11 C35_11 H35C_11 109.5 . . ?
H35B_11 C35_11 H35C_11 109.5 . . ?
C33_11 C36_11 H36A_11 109.5 . . ?
C33_11 C36_11 H36B_11 109.5 . . ?
H36A_11 C36_11 H36B_11 109.5 . . ?
C33_11 C36_11 H36C_11 109.5 . . ?
H36A_11 C36_11 H36C_11 109.5 . . ?
H36B_11 C36_11 H36C_11 109.5 . . ?
C2_12 O1_12 K3 131.3(3) . . ?
C22_12 O23_12 C24_12 108.3(5) . . ?
C24_12 O25_12 C21_12 106.9(4) . . ?
C18_12 O19_12 C20_12 112.0(4) . . ?
C2_12 N3_12 C4_12 125.4(4) . . ?
C2_12 N3_12 H3_12 117.3 . . ?
C4_12 N3_12 H3_12 117.3 . . ?
C4_12 N5_12 C6_12 112.4(5) . . ?
C9_12 N8_12 C7_12 104.5(5) . . ?
C6_12 N10_12 C9_12 105.8(4) . . ?
C6_12 N10_12 C18_12 130.3(5) . . ?
C9_12 N10_12 C18_12 123.9(4) . . ?
C4_12 N11_12 H11A_12 120.0 . . ?
C4_12 N11_12 H11B_12 120.0 . . ?
H11A_12 N11_12 H11B_12 120.0 . . ?
O1_12 C2_12 N3_12 120.9(5) . . ?
O1_12 C2_12 C7_12 127.5(5) . . ?
N3_12 C2_12 C7_12 111.5(5) . . ?
N11_12 C4_12 N5_12 118.9(5) . . ?
N11_12 C4_12 N3_12 117.6(5) . . ?
N5_12 C4_12 N3_12 123.4(5) . . ?
N5_12 C6_12 N10_12 126.0(5) . . ?
N5_12 C6_12 C7_12 128.1(5) . . ?
N10_12 C6_12 C7_12 105.9(5) . . ?
C6_12 C7_12 N8_12 111.7(5) . . ?
C6_12 C7_12 C2_12 119.1(5) . . ?
N8_12 C7_12 C2_12 129.2(5) . . ?
N8_12 C9_12 N10_12 112.2(5) . . ?
N8_12 C9_12 C12_12 122.0(5) . . ?
N10_12 C9_12 C12_12 125.7(5) . . ?
C13_12 C12_12 C17_12 119.9(5) . . ?
C13_12 C12_12 C9_12 119.0(5) . . ?
C17_12 C12_12 C9_12 121.1(6) . . ?
C12_12 C13_12 C14_12 121.3(6) . . ?
C12_12 C13_12 H13_12 119.3 . . ?
C14_12 C13_12 H13_12 119.3 . . ?
C13_12 C14_12 C15_12 119.5(7) . . ?
C13_12 C14_12 H14_12 120.3 . . ?
C15_12 C14_12 H14_12 120.3 . . ?
C16_12 C15_12 C14_12 119.8(6) . . ?
C16_12 C15_12 H15_12 120.1 . . ?
C14_12 C15_12 H15_12 120.1 . . ?
C15_12 C16_12 C17_12 121.2(6) . . ?
C15_12 C16_12 H16_12 119.4 . . ?
C17_12 C16_12 H16_12 119.4 . . ?
C16_12 C17_12 C12_12 118.2(6) . . ?
C16_12 C17_12 H17_12 120.9 . . ?
C12_12 C17_12 H17_12 120.9 . . ?
O19_12 C18_12 N10_12 112.2(4) . . ?
O19_12 C18_12 C22_12 106.5(4) . . ?
N10_12 C18_12 C22_12 113.8(4) . . ?
O19_12 C18_12 H18_12 108.0 . . ?
N10_12 C18_12 H18_12 108.0 . . ?
C22_12 C18_12 H18_12 108.0 . . ?
O19_12 C20_12 C28_12 112.8(6) . . ?
O19_12 C20_12 C21_12 106.4(5) . . ?
C28_12 C20_12 C21_12 112.1(5) . . ?
O19_12 C20_12 H20_12 108.5 . . ?
C28_12 C20_12 H20_12 108.5 . . ?
C21_12 C20_12 H20_12 108.5 . . ?
O25_12 C21_12 C20_12 110.3(5) . . ?
O25_12 C21_12 C22_12 103.5(5) . . ?
C20_12 C21_12 C22_12 104.3(5) . . ?
O25_12 C21_12 H21_12 112.7 . . ?
C20_12 C21_12 H21_12 112.7 . . ?
C22_12 C21_12 H21_12 112.7 . . ?
O23_12 C22_12 C21_12 104.4(4) . . ?
O23_12 C22_12 C18_12 109.2(5) . . ?
C21_12 C22_12 C18_12 104.9(4) . . ?
O23_12 C22_12 H22_12 112.6 . . ?
C21_12 C22_12 H22_12 112.6 . . ?
C18_12 C22_12 H22_12 112.6 . . ?
O25_12 C24_12 O23_12 104.2(5) . . ?
O25_12 C24_12 C26_12 108.1(5) . . ?
O23_12 C24_12 C26_12 109.3(5) . . ?
O25_12 C24_12 C27_12 111.8(6) . . ?
O23_12 C24_12 C27_12 109.9(5) . . ?
C26_12 C24_12 C27_12 113.0(6) . . ?
C24_12 C26_12 H26A_12 109.5 . . ?
C24_12 C26_12 H26B_12 109.5 . . ?
H26A_12 C26_12 H26B_12 109.5 . . ?
C24_12 C26_12 H26C_12 109.5 . . ?
H26A_12 C26_12 H26C_12 109.5 . . ?
H26B_12 C26_12 H26C_12 109.5 . . ?
C24_12 C27_12 H27A_12 109.5 . . ?
C24_12 C27_12 H27B_12 109.5 . . ?
H27A_12 C27_12 H27B_12 109.5 . . ?
C24_12 C27_12 H27C_12 109.5 . . ?
H27A_12 C27_12 H27C_12 109.5 . . ?
H27B_12 C27_12 H27C_12 109.5 . . ?
O29_12^b C28_12 C20_12 104(2) . . ?
O29_12^a C28_12 C20_12 110.1(8) . . ?
O29_12^a C28_12 H28A_12^a 109.6 . . ?
C20_12 C28_12 H28A_12^a 109.6 . . ?
O29_12^a C28_12 H28B_12^a 109.6 . . ?
C20_12 C28_12 H28B_12^a 109.6 . . ?
H28A_12^a C28_12 H28B_12^a 108.1 . . ?
O29_12^b C28_12 H28A_12^b 111.0 . . ?
C20_12 C28_12 H28A_12^b 111.0 . . ?
O29_12^b C28_12 H28B_12^b 111.0 . . ?
C20_12 C28_12 H28B_12^b 111.0 . . ?
H28A_12^b C28_12 H28B_12^b 109.0 . . ?
C28_12 O29_12^a Si30_12^a 123.4(8) . . ?
O29_12^a Si30_12^a C31_12^a 112.3(6) . . ?
O29_12^a Si30_12^a C33_12^a 106.3(7) . . ?
C31_12^a Si30_12^a C33_12^a 110.5(8) . . ?
O29_12^a Si30_12^a C32_12^a 107.3(8) . . ?
C31_12^a Si30_12^a C32_12^a 109.9(9) . . ?
C33_12^a Si30_12^a C32_12^a 110.5(9) . . ?
Si30_12^a C31_12^a H31A_12^a 109.5 . . ?
Si30_12^a C31_12^a H31B_12^a 109.5 . . ?
H31A_12^a C31_12^a H31B_12^a 109.5 . . ?
Si30_12^a C31_12^a H31C_12^a 109.5 . . ?
H31A_12^a C31_12^a H31C_12^a 109.5 . . ?
H31B_12^a C31_12^a H31C_12^a 109.5 . . ?
Si30_12^a C32_12^a H32A_12^a 109.5 . . ?
Si30_12^a C32_12^a H32B_12^a 109.5 . . ?
H32A_12^a C32_12^a H32B_12^a 109.5 . . ?
Si30_12^a C32_12^a H32C_12^a 109.5 . . ?
H32A_12^a C32_12^a H32C_12^a 109.5 . . ?
H32B_12^a C32_12^a H32C_12^a 109.5 . . ?
C34_12^a C33_12^a C36_12^a 107.8(14) . . ?
C34_12^a C33_12^a C35_12^a 109.6(15) . . ?
C36_12^a C33_12^a C35_12^a 107.8(12) . . ?
C34_12^a C33_12^a Si30_12^a 108.3(11) . . ?
C36_12^a C33_12^a Si30_12^a 110.9(11) . . ?
C35_12^a C33_12^a Si30_12^a 112.3(11) . . ?
C33_12^a C34_12^a H34A_12^a 109.5 . . ?
C33_12^a C34_12^a H34B_12^a 109.5 . . ?
H34A_12^a C34_12^a H34B_12^a 109.5 . . ?
C33_12^a C34_12^a H34C_12^a 109.5 . . ?
H34A_12^a C34_12^a H34C_12^a 109.5 . . ?
H34B_12^a C34_12^a H34C_12^a 109.5 . . ?
C33_12^a C35_12^a H35A_12^a 109.5 . . ?
C33_12^a C35_12^a H35B_12^a 109.5 . . ?
H35A_12^a C35_12^a H35B_12^a 109.5 . . ?
C33_12^a C35_12^a H35C_12^a 109.5 . . ?
H35A_12^a C35_12^a H35C_12^a 109.5 . . ?
H35B_12^a C35_12^a H35C_12^a 109.5 . . ?
C33_12^a C36_12^a H36A_12^a 109.5 . . ?
C33_12^a C36_12^a H36B_12^a 109.5 . . ?
H36A_12^a C36_12^a H36B_12^a 109.5 . . ?
C33_12^a C36_12^a H36C_12^a 109.5 . . ?
H36A_12^a C36_12^a H36C_12^a 109.5 . . ?
H36B_12^a C36_12^a H36C_12^a 109.5 . . ?
C28_12 O29_12^b Si30_12^b 133(3) . . ?
O29_12^b Si30_12^b C32_12^b 113(2) . . ?
O29_12^b Si30_12^b C31_12^b 107(2) . . ?
C32_12^b Si30_12^b C31_12^b 122(2) . . ?
O29_12^b Si30_12^b C33_12^b 101(2) . . ?
C32_12^b Si30_12^b C33_12^b 106(2) . . ?
C31_12^b Si30_12^b C33_12^b 106.2(19) . . ?
Si30_12^b C31_12^b H31D_12^b 109.5 . . ?
Si30_12^b C31_12^b H31E_12^b 109.5 . . ?
H31D_12^b C31_12^b H31E_12^b 109.5 . . ?
Si30_12^b C31_12^b H31F_12^b 109.5 . . ?
H31D_12^b C31_12^b H31F_12^b 109.5 . . ?
H31E_12^b C31_12^b H31F_12^b 109.5 . . ?
Si30_12^b C32_12^b H32D_12^b 109.5 . . ?
Si30_12^b C32_12^b H32E_12^b 109.5 . . ?
H32D_12^b C32_12^b H32E_12^b 109.5 . . ?
Si30_12^b C32_12^b H32F_12^b 109.5 . . ?
H32D_12^b C32_12^b H32F_12^b 109.5 . . ?
H32E_12^b C32_12^b H32F_12^b 109.5 . . ?
C35_12^b C33_12^b C36_12^b 114(3) . . ?
C35_12^b C33_12^b C34_12^b 108(3) . . ?
C36_12^b C33_12^b C34_12^b 109(3) . . ?
C35_12^b C33_12^b Si30_12^b 110(2) . . ?
C36_12^b C33_12^b Si30_12^b 105(2) . . ?
C34_12^b C33_12^b Si30_12^b 111(2) . . ?
C33_12^b C34_12^b H34D_12^b 109.5 . . ?
C33_12^b C34_12^b H34E_12^b 109.5 . . ?
H34D_12^b C34_12^b H34E_12^b 109.5 . . ?
C33_12^b C34_12^b H34F_12^b 109.5 . . ?
H34D_12^b C34_12^b H34F_12^b 109.5 . . ?
H34E_12^b C34_12^b H34F_12^b 109.5 . . ?
C33_12^b C35_12^b H35D_12^b 109.5 . . ?
C33_12^b C35_12^b H35E_12^b 109.5 . . ?
H35D_12^b C35_12^b H35E_12^b 109.5 . . ?
C33_12^b C35_12^b H35F_12^b 109.5 . . ?
H35D_12^b C35_12^b H35F_12^b 109.5 . . ?
H35E_12^b C35_12^b H35F_12^b 109.5 . . ?
C33_12^b C36_12^b H36D_12^b 109.5 . . ?
C33_12^b C36_12^b H36E_12^b 109.5 . . ?
H36D_12^b C36_12^b H36E_12^b 109.5 . . ?
C33_12^b C36_12^b H36F_12^b 109.5 . . ?
H36D_12^b C36_12^b H36F_12^b 109.5 . . ?
H36E_12^b C36_12^b H36F_12^b 109.5 . . ?
O29_13 Si30_13 C31_13 109.2(6) . . ?
O29_13 Si30_13 C33_13 107.2(5) . . ?
C31_13 Si30_13 C33_13 114.3(7) . . ?
O29_13 Si30_13 C32_13 111.8(5) . . ?
C31_13 Si30_13 C32_13 109.0(8) . . ?
C33_13 Si30_13 C32_13 105.3(6) . . ?
C2_13 O1_13 K3 129.3(4) . . ?
C22_13 O23_13 C24_13 109.4(6) . . ?
C24_13 O25_13 C21_13 109.9(4) . . ?
C28_13 O29_13 Si30_13 125.9(6) . . ?
C18_13 O19_13 C20_13 112.5(4) . . ?
C2_13 N3_13 C4_13 125.0(5) . . ?
C2_13 N3_13 H3_13 117.5 . . ?
C4_13 N3_13 H3_13 117.5 . . ?
C4_13 N5_13 C6_13 113.5(5) . . ?
C9_13 N8_13 C7_13 104.9(4) . . ?
C6_13 N10_13 C9_13 105.9(4) . . ?
C6_13 N10_13 C18_13 127.5(4) . . ?
C9_13 N10_13 C18_13 126.7(5) . . ?
C4_13 N11_13 H11A_13 120.0 . . ?
C4_13 N11_13 H11B_13 120.0 . . ?
H11A_13 N11_13 H11B_13 120.0 . . ?
O1_13 C2_13 N3_13 120.9(5) . . ?
O1_13 C2_13 C7_13 127.5(5) . . ?
N3_13 C2_13 C7_13 111.6(5) . . ?
O1_13 C2_13 K3 34.9(3) . . ?
N3_13 C2_13 K3 93.3(3) . . ?
C7_13 C2_13 K3 146.4(4) . . ?
N5_13 C4_13 N11_13 119.6(5) . . ?
N5_13 C4_13 N3_13 123.1(5) . . ?
N11_13 C4_13 N3_13 117.2(5) . . ?
N5_13 C6_13 C7_13 126.5(5) . . ?
N5_13 C6_13 N10_13 127.4(5) . . ?
C7_13 C6_13 N10_13 106.1(5) . . ?
C6_13 C7_13 N8_13 110.5(5) . . ?
C6_13 C7_13 C2_13 120.3(5) . . ?
N8_13 C7_13 C2_13 129.1(5) . . ?
N8_13 C9_13 N10_13 112.5(5) . . ?
N8_13 C9_13 C12_13 121.3(5) . . ?
N10_13 C9_13 C12_13 126.1(5) . . ?
C17_13 C12_13 C13_13 119.9(5) . . ?
C17_13 C12_13 C9_13 121.2(5) . . ?
C13_13 C12_13 C9_13 118.5(5) . . ?
C12_13 C13_13 C14_13 119.3(6) . . ?
C12_13 C13_13 H13_13 120.3 . . ?
C14_13 C13_13 H13_13 120.3 . . ?
C15_13 C14_13 C13_13 120.2(6) . . ?
C15_13 C14_13 H14_13 119.9 . . ?
C13_13 C14_13 H14_13 119.9 . . ?
C14_13 C15_13 C16_13 121.5(6) . . ?
C14_13 C15_13 H15_13 119.3 . . ?
C16_13 C15_13 H15_13 119.3 . . ?
C15_13 C16_13 C17_13 118.8(6) . . ?
C15_13 C16_13 H16_13 120.6 . . ?
C17_13 C16_13 H16_13 120.6 . . ?
C12_13 C17_13 C16_13 120.3(6) . . ?
C12_13 C17_13 H17_13 119.9 . . ?
C16_13 C17_13 H17_13 119.9 . . ?
O19_13 C18_13 N10_13 112.7(5) . . ?
O19_13 C18_13 C22_13 106.7(5) . . ?
N10_13 C18_13 C22_13 113.4(4) . . ?
O19_13 C18_13 H18_13 108.0 . . ?
N10_13 C18_13 H18_13 108.0 . . ?
C22_13 C18_13 H18_13 108.0 . . ?
O19_13 C20_13 C28_13 110.2(5) . . ?
O19_13 C20_13 C21_13 106.0(5) . . ?
C28_13 C20_13 C21_13 114.5(5) . . ?
O19_13 C20_13 H20_13 108.7 . . ?
C28_13 C20_13 H20_13 108.7 . . ?
C21_13 C20_13 H20_13 108.7 . . ?
O25_13 C21_13 C22_13 103.7(5) . . ?
O25_13 C21_13 C20_13 115.2(5) . . ?
C22_13 C21_13 C20_13 105.5(5) . . ?
O25_13 C21_13 H21_13 110.7 . . ?
C22_13 C21_13 H21_13 110.7 . . ?
C20_13 C21_13 H21_13 110.7 . . ?
O23_13 C22_13 C21_13 106.0(5) . . ?
O23_13 C22_13 C18_13 112.9(5) . . ?
C21_13 C22_13 C18_13 106.0(5) . . ?
O23_13 C22_13 H22_13 110.6 . . ?
C21_13 C22_13 H22_13 110.6 . . ?
C18_13 C22_13 H22_13 110.6 . . ?
O25_13 C24_13 O23_13 105.3(5) . . ?
O25_13 C24_13 C26_13 111.7(6) . . ?
O23_13 C24_13 C26_13 107.2(7) . . ?
O25_13 C24_13 C27_13 112.1(7) . . ?
O23_13 C24_13 C27_13 108.9(6) . . ?
C26_13 C24_13 C27_13 111.3(6) . . ?
C24_13 C26_13 H26A_13 109.5 . . ?
C24_13 C26_13 H26B_13 109.5 . . ?
H26A_13 C26_13 H26B_13 109.5 . . ?
C24_13 C26_13 H26C_13 109.5 . . ?
H26A_13 C26_13 H26C_13 109.5 . . ?
H26B_13 C26_13 H26C_13 109.5 . . ?
C24_13 C27_13 H27A_13 109.5 . . ?
C24_13 C27_13 H27B_13 109.5 . . ?
H27A_13 C27_13 H27B_13 109.5 . . ?
C24_13 C27_13 H27C_13 109.5 . . ?
H27A_13 C27_13 H27C_13 109.5 . . ?
H27B_13 C27_13 H27C_13 109.5 . . ?
O29_13 C28_13 C20_13 106.7(6) . . ?
O29_13 C28_13 H28A_13 110.4 . . ?
C20_13 C28_13 H28A_13 110.4 . . ?
O29_13 C28_13 H28B_13 110.4 . . ?
C20_13 C28_13 H28B_13 110.4 . . ?
H28A_13 C28_13 H28B_13 108.6 . . ?
Si30_13 C31_13 H31A_13 109.5 . . ?
Si30_13 C31_13 H31B_13 109.5 . . ?
H31A_13 C31_13 H31B_13 109.5 . . ?
Si30_13 C31_13 H31C_13 109.5 . . ?
H31A_13 C31_13 H31C_13 109.5 . . ?
H31B_13 C31_13 H31C_13 109.5 . . ?
Si30_13 C32_13 H32A_13 109.5 . . ?
Si30_13 C32_13 H32B_13 109.5 . . ?
H32A_13 C32_13 H32B_13 109.5 . . ?
Si30_13 C32_13 H32C_13 109.5 . . ?
H32A_13 C32_13 H32C_13 109.5 . . ?
H32B_13 C32_13 H32C_13 109.5 . . ?
C34_13 C33_13 C36_13 116.6(13) . . ?
C34_13 C33_13 C35_13 106.5(11) . . ?
C36_13 C33_13 C35_13 108.3(10) . . ?
C34_13 C33_13 Si30_13 106.8(7) . . ?
C36_13 C33_13 Si30_13 108.2(7) . . ?
C35_13 C33_13 Si30_13 110.3(11) . . ?
C33_13 C34_13 H34A_13 109.5 . . ?
C33_13 C34_13 H34B_13 109.5 . . ?
H34A_13 C34_13 H34B_13 109.5 . . ?
C33_13 C34_13 H34C_13 109.5 . . ?
H34A_13 C34_13 H34C_13 109.5 . . ?
H34B_13 C34_13 H34C_13 109.5 . . ?
C33_13 C35_13 H35A_13 109.5 . . ?
C33_13 C35_13 H35B_13 109.5 . . ?
H35A_13 C35_13 H35B_13 109.5 . . ?
C33_13 C35_13 H35C_13 109.5 . . ?
H35A_13 C35_13 H35C_13 109.5 . . ?
H35B_13 C35_13 H35C_13 109.5 . . ?
C33_13 C36_13 H36A_13 109.5 . . ?
C33_13 C36_13 H36B_13 109.5 . . ?
H36A_13 C36_13 H36B_13 109.5 . . ?
C33_13 C36_13 H36C_13 109.5 . . ?
H36A_13 C36_13 H36C_13 109.5 . . ?
H36B_13 C36_13 H36C_13 109.5 . . ?
C2_14 O1_14 K3 128.4(5) . . ?
C18_14 O19_14 C20_14 113.3(7) . . ?
C22_14 O23_14 C24_14 106.0(7) . . ?
C24_14 O25_14 C21_14 111.5(6) . . ?
C4_14 N3_14 C2_14 124.3(5) . . ?
C4_14 N3_14 H3_14 117.9 . . ?
C2_14 N3_14 H3_14 117.9 . . ?
C4_14 N5_14 C6_14 111.8(5) . . ?
C4_14 N11_14 H11A_14 120.0 . . ?
C4_14 N11_14 H11B_14 120.0 . . ?
H11A_14 N11_14 H11B_14 120.0 . . ?
O1_14 C2_14 N3_14 121.9(5) . . ?
O1_14 C2_14 C7_14 127.2(6) . . ?
N3_14 C2_14 C7_14 110.9(5) . . ?
O1_14 C2_14 K3 35.9(3) . . ?
N3_14 C2_14 K3 92.9(3) . . ?
C7_14 C2_14 K3 148.5(4) . . ?
N5_14 C4_14 N11_14 119.5(6) . . ?
N5_14 C4_14 N3_14 124.7(6) . . ?
N11_14 C4_14 N3_14 115.8(5) . . ?
C7_14 C6_14 N5_14 128.4(6) . . ?
C7_14 C6_14 N10_14 104.9(6) . . ?
N5_14 C6_14 N10_14 126.7(6) . . ?
C6_14 C7_14 N8_14 111.5(5) . . ?
C6_14 C7_14 C2_14 120.0(6) . . ?
N8_14 C7_14 C2_14 128.5(6) . . ?
C9_14 N8_14 C7_14 104.3(6) . . ?
N8_14 C9_14 N10_14 112.2(6) . . ?
N8_14 C9_14 C12_14 123.0(7) . . ?
N10_14 C9_14 C12_14 124.8(6) . . ?
C9_14 N10_14 C6_14 107.0(6) . . ?
C9_14 N10_14 C18_14 126.0(6) . . ?
C6_14 N10_14 C18_14 127.0(7) . . ?
C13_14 C12_14 C17_14 118.8(7) . . ?
C13_14 C12_14 C9_14 120.8(7) . . ?
C17_14 C12_14 C9_14 120.4(8) . . ?
C12_14 C13_14 C14_14 120.3(7) . . ?
C12_14 C13_14 H13_14 119.8 . . ?
C14_14 C13_14 H13_14 119.8 . . ?
C15_14 C14_14 C13_14 120.1(8) . . ?
C15_14 C14_14 H14_14 119.9 . . ?
C13_14 C14_14 H14_14 119.9 . . ?
C16_14 C15_14 C14_14 120.4(8) . . ?
C16_14 C15_14 H15_14 119.8 . . ?
C14_14 C15_14 H15_14 119.8 . . ?
C15_14 C16_14 C17_14 119.0(9) . . ?
C15_14 C16_14 H16_14 120.5 . . ?
C17_14 C16_14 H16_14 120.5 . . ?
C16_14 C17_14 C12_14 121.3(9) . . ?
C16_14 C17_14 H17_14 119.4 . . ?
C12_14 C17_14 H17_14 119.4 . . ?
O19_14 C18_14 N10_14 110.3(8) . . ?
O19_14 C18_14 C22_14 108.1(7) . . ?
N10_14 C18_14 C22_14 113.8(6) . . ?
O19_14 C18_14 H18_14 108.1 . . ?
N10_14 C18_14 H18_14 108.1 . . ?
C22_14 C18_14 H18_14 108.1 . . ?
O19_14 C20_14 C21_14 106.5(7) . . ?
O19_14 C20_14 C28_14 106.7(8) . . ?
C21_14 C20_14 C28_14 112.0(9) . . ?
O19_14 C20_14 H20_14 110.5 . . ?
C21_14 C20_14 H20_14 110.5 . . ?
C28_14 C20_14 H20_14 110.5 . . ?
O25_14 C21_14 C20_14 113.8(9) . . ?
O25_14 C21_14 C22_14 103.5(7) . . ?
C20_14 C21_14 C22_14 104.6(8) . . ?
O25_14 C21_14 H21_14 111.5 . . ?
C20_14 C21_14 H21_14 111.5 . . ?
C22_14 C21_14 H21_14 111.5 . . ?
O23_14 C22_14 C18_14 110.4(8) . . ?
O23_14 C22_14 C21_14 105.6(7) . . ?
C18_14 C22_14 C21_14 105.6(7) . . ?
O23_14 C22_14 H22_14 111.6 . . ?
C18_14 C22_14 H22_14 111.6 . . ?
C21_14 C22_14 H22_14 111.6 . . ?
O25_14 C24_14 C26_14 118.1(13) . . ?
O25_14 C24_14 O23_14 108.8(8) . . ?
C26_14 C24_14 O23_14 108.5(9) . . ?
O25_14 C24_14 C27_14 105.9(11) . . ?
C26_14 C24_14 C27_14 105.0(14) . . ?
O23_14 C24_14 C27_14 110.4(9) . . ?
C24_14 C26_14 H26A_14 109.5 . . ?
C24_14 C26_14 H26B_14 109.5 . . ?
H26A_14 C26_14 H26B_14 109.5 . . ?
C24_14 C26_14 H26C_14 109.5 . . ?
H26A_14 C26_14 H26C_14 109.5 . . ?
H26B_14 C26_14 H26C_14 109.5 . . ?
C24_14 C27_14 H27A_14 109.5 . . ?
C24_14 C27_14 H27B_14 109.5 . . ?
H27A_14 C27_14 H27B_14 109.5 . . ?
C24_14 C27_14 H27C_14 109.5 . . ?
H27A_14 C27_14 H27C_14 109.5 . . ?
H27B_14 C27_14 H27C_14 109.5 . . ?
O29_14^b C28_14 C20_14 104.2(15) . . ?
O29_14^a C28_14 C20_14 101.6(14) . . ?
O29_14^a C28_14 H28A_14^a 111.5 . . ?
C20_14 C28_14 H28A_14^a 111.5 . . ?
O29_14^a C28_14 H28B_14^a 111.5 . . ?
C20_14 C28_14 H28B_14^a 111.5 . . ?
H28A_14^a C28_14 H28B_14^a 109.3 . . ?
O29_14^b C28_14 H28A_14^b 110.9 . . ?
C20_14 C28_14 H28A_14^b 110.9 . . ?
O29_14^b C28_14 H28B_14^b 110.9 . . ?
C20_14 C28_14 H28B_14^b 110.9 . . ?
H28A_14^b C28_14 H28B_14^b 108.9 . . ?
C28_14 O29_14^a Si30_14^a 117.3(19) . . ?
O29_14^a Si30_14^a C33_14^a 104.1(13) . . ?
O29_14^a Si30_14^a C31_14^a 115.5(18) . . ?
C33_14^a Si30_14^a C31_14^a 115.8(14) . . ?
O29_14^a Si30_14^a C32_14^a 103.6(16) . . ?
C33_14^a Si30_14^a C32_14^a 112.7(14) . . ?
C31_14^a Si30_14^a C32_14^a 104.8(17) . . ?
Si30_14^a C31_14^a H31A_14^a 109.5 . . ?
Si30_14^a C31_14^a H31B_14^a 109.5 . . ?
H31A_14^a C31_14^a H31B_14^a 109.5 . . ?
Si30_14^a C31_14^a H31C_14^a 109.5 . . ?
H31A_14^a C31_14^a H31C_14^a 109.5 . . ?
H31B_14^a C31_14^a H31C_14^a 109.5 . . ?
Si30_14^a C32_14^a H32A_14^a 109.5 . . ?
Si30_14^a C32_14^a H32B_14^a 109.5 . . ?
H32A_14^a C32_14^a H32B_14^a 109.5 . . ?
Si30_14^a C32_14^a H32C_14^a 109.5 . . ?
H32A_14^a C32_14^a H32C_14^a 109.5 . . ?
H32B_14^a C32_14^a H32C_14^a 109.5 . . ?
C36_14^a C33_14^a C35_14^a 105(2) . . ?
C36_14^a C33_14^a C34_14^a 109(2) . . ?
C35_14^a C33_14^a C34_14^a 108(2) . . ?
C36_14^a C33_14^a Si30_14^a 110.9(16) . . ?
C35_14^a C33_14^a Si30_14^a 114.6(14) . . ?
C34_14^a C33_14^a Si30_14^a 109.1(17) . . ?
C33_14^a C34_14^a H34A_14^a 109.5 . . ?
C33_14^a C34_14^a H34B_14^a 109.5 . . ?
H34A_14^a C34_14^a H34B_14^a 109.5 . . ?
C33_14^a C34_14^a H34C_14^a 109.5 . . ?
H34A_14^a C34_14^a H34C_14^a 109.5 . . ?
H34B_14^a C34_14^a H34C_14^a 109.5 . . ?
C33_14^a C35_14^a H35A_14^a 109.5 . . ?
C33_14^a C35_14^a H35B_14^a 109.5 . . ?
H35A_14^a C35_14^a H35B_14^a 109.5 . . ?
C33_14^a C35_14^a H35C_14^a 109.5 . . ?
H35A_14^a C35_14^a H35C_14^a 109.5 . . ?
H35B_14^a C35_14^a H35C_14^a 109.5 . . ?
C33_14^a C36_14^a H36A_14^a 109.5 . . ?
C33_14^a C36_14^a H36B_14^a 109.5 . . ?
H36A_14^a C36_14^a H36B_14^a 109.5 . . ?
C33_14^a C36_14^a H36C_14^a 109.5 . . ?
H36A_14^a C36_14^a H36C_14^a 109.5 . . ?
H36B_14^a C36_14^a H36C_14^a 109.5 . . ?
C28_14 O29_14^b Si30_14^b 140(2) . . ?
O29_14^b Si30_14^b C32_14^b 111.9(19) . . ?
O29_14^b Si30_14^b C33_14^b 110.8(15) . . ?
C32_14^b Si30_14^b C33_14^b 116.4(16) . . ?
O29_14^b Si30_14^b C31_14^b 99.5(17) . . ?
C32_14^b Si30_14^b C31_14^b 109(2) . . ?
C33_14^b Si30_14^b C31_14^b 108.2(16) . . ?
Si30_14^b C31_14^b H31D_14^b 109.5 . . ?
Si30_14^b C31_14^b H31E_14^b 109.5 . . ?
H31D_14^b C31_14^b H31E_14^b 109.5 . . ?
Si30_14^b C31_14^b H31F_14^b 109.5 . . ?
H31D_14^b C31_14^b H31F_14^b 109.5 . . ?
H31E_14^b C31_14^b H31F_14^b 109.5 . . ?
Si30_14^b C32_14^b H32D_14^b 109.5 . . ?
Si30_14^b C32_14^b H32E_14^b 109.5 . . ?
H32D_14^b C32_14^b H32E_14^b 109.5 . . ?
Si30_14^b C32_14^b H32F_14^b 109.5 . . ?
H32D_14^b C32_14^b H32F_14^b 109.5 . . ?
H32E_14^b C32_14^b H32F_14^b 109.5 . . ?
C35_14^b C33_14^b C36_14^b 112(2) . . ?
C35_14^b C33_14^b C34_14^b 97(2) . . ?
C36_14^b C33_14^b C34_14^b 111(2) . . ?
C35_14^b C33_14^b Si30_14^b 108.5(17) . . ?
C36_14^b C33_14^b Si30_14^b 113.7(18) . . ?
C34_14^b C33_14^b Si30_14^b 113.3(17) . . ?
C33_14^b C34_14^b H34D_14^b 109.5 . . ?
C33_14^b C34_14^b H34E_14^b 109.5 . . ?
H34D_14^b C34_14^b H34E_14^b 109.5 . . ?
C33_14^b C34_14^b H34F_14^b 109.5 . . ?
H34D_14^b C34_14^b H34F_14^b 109.5 . . ?
H34E_14^b C34_14^b H34F_14^b 109.5 . . ?
C33_14^b C35_14^b H35D_14^b 109.5 . . ?
C33_14^b C35_14^b H35E_14^b 109.5 . . ?
H35D_14^b C35_14^b H35E_14^b 109.5 . . ?
C33_14^b C35_14^b H35F_14^b 109.5 . . ?
H35D_14^b C35_14^b H35F_14^b 109.5 . . ?
H35E_14^b C35_14^b H35F_14^b 109.5 . . ?
C33_14^b C36_14^b H36D_14^b 109.5 . . ?
C33_14^b C36_14^b H36E_14^b 109.5 . . ?
H36D_14^b C36_14^b H36E_14^b 109.5 . . ?
C33_14^b C36_14^b H36F_14^b 109.5 . . ?
H36D_14^b C36_14^b H36F_14^b 109.5 . . ?
H36E_14^b C36_14^b H36F_14^b 109.5 . . ?
C2_15 O1_15 K3 133.5(4) . . ?
C18_15 O19_15 C20_15 113.7(9) . . ?
C24_15 O23_15 C22_15 107.4(7) . . ?
C24_15 O25_15 C21_15 107.5(8) . . ?
C4_15 N3_15 C2_15 123.7(6) . . ?
C4_15 N3_15 H3_15 118.2 . . ?
C2_15 N3_15 H3_15 118.2 . . ?
C4_15 N5_15 C6_15 113.7(6) . . ?
C9_15 N8_15 C7_15 104.5(6) . . ?
C6_15 N10_15 C9_15 107.6(6) . . ?
C6_15 N10_15 C18_15 127.8(7) . . ?
C9_15 N10_15 C18_15 124.2(7) . . ?
C4_15 N11_15 H11A_15 120.0 . . ?
C4_15 N11_15 H11B_15 120.0 . . ?
H11A_15 N11_15 H11B_15 120.0 . . ?
O1_15 C2_15 N3_15 119.4(6) . . ?
O1_15 C2_15 C7_15 128.7(6) . . ?
N3_15 C2_15 C7_15 111.8(6) . . ?
N5_15 C4_15 N11_15 119.7(6) . . ?
N5_15 C4_15 N3_15 124.7(7) . . ?
N11_15 C4_15 N3_15 115.6(7) . . ?
N5_15 C6_15 N10_15 128.5(6) . . ?
N5_15 C6_15 C7_15 126.2(7) . . ?
N10_15 C6_15 C7_15 105.3(7) . . ?
N8_15 C7_15 C6_15 110.2(6) . . ?
N8_15 C7_15 C2_15 129.9(6) . . ?
C6_15 C7_15 C2_15 119.9(7) . . ?
N8_15 C9_15 N10_15 112.3(7) . . ?
N8_15 C9_15 C12_15 121.3(8) . . ?
N10_15 C9_15 C12_15 126.1(7) . . ?
C13_15 C12_15 C17_15 120.3(10) . . ?
C13_15 C12_15 C9_15 120.4(9) . . ?
C17_15 C12_15 C9_15 119.3(11) . . ?
C12_15 C13_15 C14_15 118.2(12) . . ?
C12_15 C13_15 H13_15 120.9 . . ?
C14_15 C13_15 H13_15 120.9 . . ?
C15_15 C14_15 C13_15 122.4(14) . . ?
C15_15 C14_15 H14_15 118.8 . . ?
C13_15 C14_15 H14_15 118.8 . . ?
C14_15 C15_15 C16_15 120.2(12) . . ?
C14_15 C15_15 H15_15 119.9 . . ?
C16_15 C15_15 H15_15 119.9 . . ?
C15_15 C16_15 C17_15 121.1(13) . . ?
C15_15 C16_15 H16_15 119.4 . . ?
C17_15 C16_15 H16_15 119.4 . . ?
C16_15 C17_15 C12_15 117.8(14) . . ?
C16_15 C17_15 H17_15 121.1 . . ?
C12_15 C17_15 H17_15 121.1 . . ?
O19_15 C18_15 N10_15 110.6(7) . . ?
O19_15 C18_15 C22_15 106.1(9) . . ?
N10_15 C18_15 C22_15 113.0(7) . . ?
O19_15 C18_15 H18_15 109.0 . . ?
N10_15 C18_15 H18_15 109.0 . . ?
C22_15 C18_15 H18_15 109.0 . . ?
O19_15 C20_15 C28_15 109.3(10) . . ?
O19_15 C20_15 C21_15 107.0(9) . . ?
C28_15 C20_15 C21_15 115.1(11) . . ?
O19_15 C20_15 H20_15 108.4 . . ?
C28_15 C20_15 H20_15 108.4 . . ?
C21_15 C20_15 H20_15 108.4 . . ?
O25_15 C21_15 C22_15 106.7(9) . . ?
O25_15 C21_15 C20_15 112.0(10) . . ?
C22_15 C21_15 C20_15 104.4(9) . . ?
O25_15 C21_15 H21_15 111.2 . . ?
C22_15 C21_15 H21_15 111.2 . . ?
C20_15 C21_15 H21_15 111.2 . . ?
O23_15 C22_15 C21_15 101.3(7) . . ?
O23_15 C22_15 C18_15 104.9(7) . . ?
C21_15 C22_15 C18_15 106.1(9) . . ?
O23_15 C22_15 H22_15 114.4 . . ?
C21_15 C22_15 H22_15 114.4 . . ?
C18_15 C22_15 H22_15 114.4 . . ?
O23_15 C24_15 O25_15 105.4(8) . . ?
O23_15 C24_15 C27_15 109.5(10) . . ?
O25_15 C24_15 C27_15 108.3(14) . . ?
O23_15 C24_15 C26_15 111.1(11) . . ?
O25_15 C24_15 C26_15 110.6(11) . . ?
C27_15 C24_15 C26_15 111.8(12) . . ?
C24_15 C26_15 H26A_15 109.5 . . ?
C24_15 C26_15 H26B_15 109.5 . . ?
H26A_15 C26_15 H26B_15 109.5 . . ?
C24_15 C26_15 H26C_15 109.5 . . ?
H26A_15 C26_15 H26C_15 109.5 . . ?
H26B_15 C26_15 H26C_15 109.5 . . ?
C24_15 C27_15 H27A_15 109.5 . . ?
C24_15 C27_15 H27B_15 109.5 . . ?
H27A_15 C27_15 H27B_15 109.5 . . ?
C24_15 C27_15 H27C_15 109.5 . . ?
H27A_15 C27_15 H27C_15 109.5 . . ?
H27B_15 C27_15 H27C_15 109.5 . . ?
O29_15^a C28_15 C20_15 115.8(10) . . ?
O29_15^c C28_15 C20_15 111.6(12) . . ?
O29_15^b C28_15 C20_15 106.8(11) . . ?
O29_15^a C28_15 H28A_15^a 108.3 . . ?
C20_15 C28_15 H28A_15^a 108.3 . . ?
O29_15^a C28_15 H28B_15^a 108.3 . . ?
C20_15 C28_15 H28B_15^a 108.3 . . ?
H28A_15^a C28_15 H28B_15^a 107.4 . . ?
O29_15^b C28_15 H28A_15^b 110.4 . . ?
C20_15 C28_15 H28A_15^b 110.4 . . ?
O29_15^b C28_15 H28B_15^b 110.4 . . ?
C20_15 C28_15 H28B_15^b 110.4 . . ?
H28A_15^b C28_15 H28B_15^b 108.6 . . ?
O29_15^c C28_15 H28A_15^c 109.3 . . ?
C20_15 C28_15 H28A_15^c 109.3 . . ?
O29_15^c C28_15 H28B_15^c 109.3 . . ?
C20_15 C28_15 H28B_15^c 109.3 . . ?
H28A_15^c C28_15 H28B_15^c 108.0 . . ?
C28_15 O29_15^a Si30_15^a 123.1(10) . . ?
O29_15^a Si30_15^a C32_15^a 109.7(7) . . ?
O29_15^a Si30_15^a C33_15^a 104.9(6) . . ?
C32_15^a Si30_15^a C33_15^a 110.8(6) . . ?
O29_15^a Si30_15^a C31_15^a 109.3(7) . . ?
C32_15^a Si30_15^a C31_15^a 110.9(7) . . ?
C33_15^a Si30_15^a C31_15^a 111.1(6) . . ?
Si30_15^a C31_15^a H31A_15^a 109.5 . . ?
Si30_15^a C31_15^a H31B_15^a 109.5 . . ?
H31A_15^a C31_15^a H31B_15^a 109.5 . . ?
Si30_15^a C31_15^a H31C_15^a 109.5 . . ?
H31A_15^a C31_15^a H31C_15^a 109.5 . . ?
H31B_15^a C31_15^a H31C_15^a 109.5 . . ?
Si30_15^a C32_15^a H32A_15^a 109.5 . . ?
Si30_15^a C32_15^a H32B_15^a 109.5 . . ?
H32A_15^a C32_15^a H32B_15^a 109.5 . . ?
Si30_15^a C32_15^a H32C_15^a 109.5 . . ?
H32A_15^a C32_15^a H32C_15^a 109.5 . . ?
H32B_15^a C32_15^a H32C_15^a 109.5 . . ?
C34_15^a C33_15^a C35_15^a 109.1(8) . . ?
C34_15^a C33_15^a C36_15^a 108.8(8) . . ?
C35_15^a C33_15^a C36_15^a 109.0(8) . . ?
C34_15^a C33_15^a Si30_15^a 110.3(7) . . ?
C35_15^a C33_15^a Si30_15^a 110.0(7) . . ?
C36_15^a C33_15^a Si30_15^a 109.6(7) . . ?
C33_15^a C34_15^a H34A_15^a 109.5 . . ?
C33_15^a C34_15^a H34B_15^a 109.5 . . ?
H34A_15^a C34_15^a H34B_15^a 109.5 . . ?
C33_15^a C34_15^a H34C_15^a 109.5 . . ?
H34A_15^a C34_15^a H34C_15^a 109.5 . . ?
H34B_15^a C34_15^a H34C_15^a 109.5 . . ?
C33_15^a C35_15^a H35A_15^a 109.5 . . ?
C33_15^a C35_15^a H35B_15^a 109.5 . . ?
H35A_15^a C35_15^a H35B_15^a 109.5 . . ?
C33_15^a C35_15^a H35C_15^a 109.5 . . ?
H35A_15^a C35_15^a H35C_15^a 109.5 . . ?
H35B_15^a C35_15^a H35C_15^a 109.5 . . ?
C33_15^a C36_15^a H36A_15^a 109.5 . . ?
C33_15^a C36_15^a H36B_15^a 109.5 . . ?
H36A_15^a C36_15^a H36B_15^a 109.5 . . ?
C33_15^a C36_15^a H36C_15^a 109.5 . . ?
H36A_15^a C36_15^a H36C_15^a 109.5 . . ?
H36B_15^a C36_15^a H36C_15^a 109.5 . . ?
O29_15^b Si30_15^b C32_15^b 110.5(7) . . ?
O29_15^b Si30_15^b C33_15^b 104.5(6) . . ?
C32_15^b Si30_15^b C33_15^b 110.8(6) . . ?
O29_15^b Si30_15^b C31_15^b 109.8(7) . . ?
C32_15^b Si30_15^b C31_15^b 110.5(7) . . ?
C33_15^b Si30_15^b C31_15^b 110.5(6) . . ?
C28_15 O29_15^b Si30_15^b 135.7(14) . . ?
Si30_15^b C31_15^b H31D_15^b 109.5 . . ?
Si30_15^b C31_15^b H31E_15^b 109.5 . . ?
H31D_15^b C31_15^b H31E_15^b 109.5 . . ?
Si30_15^b C31_15^b H31F_15^b 109.5 . . ?
H31D_15^b C31_15^b H31F_15^b 109.5 . . ?
H31E_15^b C31_15^b H31F_15^b 109.5 . . ?
Si30_15^b C32_15^b H32D_15^b 109.5 . . ?
Si30_15^b C32_15^b H32E_15^b 109.5 . . ?
H32D_15^b C32_15^b H32E_15^b 109.5 . . ?
Si30_15^b C32_15^b H32F_15^b 109.5 . . ?
H32D_15^b C32_15^b H32F_15^b 109.5 . . ?
H32E_15^b C32_15^b H32F_15^b 109.5 . . ?
C36_15^b C33_15^b C34_15^b 109.1(8) . . ?
C36_15^b C33_15^b C35_15^b 109.0(8) . . ?
C34_15^b C33_15^b C35_15^b 108.4(8) . . ?
C36_15^b C33_15^b Si30_15^b 109.8(7) . . ?
C34_15^b C33_15^b Si30_15^b 110.3(7) . . ?
C35_15^b C33_15^b Si30_15^b 110.3(7) . . ?
C33_15^b C34_15^b H34D_15^b 109.5 . . ?
C33_15^b C34_15^b H34E_15^b 109.5 . . ?
H34D_15^b C34_15^b H34E_15^b 109.5 . . ?
C33_15^b C34_15^b H34F_15^b 109.5 . . ?
H34D_15^b C34_15^b H34F_15^b 109.5 . . ?
H34E_15^b C34_15^b H34F_15^b 109.5 . . ?
C33_15^b C35_15^b H35D_15^b 109.5 . . ?
C33_15^b C35_15^b H35E_15^b 109.5 . . ?
H35D_15^b C35_15^b H35E_15^b 109.5 . . ?
C33_15^b C35_15^b H35F_15^b 109.5 . . ?
H35D_15^b C35_15^b H35F_15^b 109.5 . . ?
H35E_15^b C35_15^b H35F_15^b 109.5 . . ?
C33_15^b C36_15^b H36D_15^b 109.5 . . ?
C33_15^b C36_15^b H36E_15^b 109.5 . . ?
H36D_15^b C36_15^b H36E_15^b 109.5 . . ?
C33_15^b C36_15^b H36F_15^b 109.5 . . ?
H36D_15^b C36_15^b H36F_15^b 109.5 . . ?
H36E_15^b C36_15^b H36F_15^b 109.5 . . ?
O29_15^c Si30_15^c C32_15^c 109.9(7) . . ?
O29_15^c Si30_15^c C31_15^c 109.8(7) . . ?
C32_15^c Si30_15^c C31_15^c 110.7(7) . . ?
O29_15^c Si30_15^c C33_15^c 105.0(6) . . ?
C32_15^c Si30_15^c C33_15^c 110.6(6) . . ?
C31_15^c Si30_15^c C33_15^c 110.8(6) . . ?
C28_15 O29_15^c Si30_15^c 128.6(13) . . ?
Si30_15^c C31_15^c H31G_15^c 109.5 . . ?
Si30_15^c C31_15^c H31H_15^c 109.5 . . ?
H31G_15^c C31_15^c H31H_15^c 109.5 . . ?
Si30_15^c C31_15^c H31I_15^c 109.5 . . ?
H31G_15^c C31_15^c H31I_15^c 109.5 . . ?
H31H_15^c C31_15^c H31I_15^c 109.5 . . ?
Si30_15^c C32_15^c H32G_15^c 109.5 . . ?
Si30_15^c C32_15^c H32H_15^c 109.5 . . ?
H32G_15^c C32_15^c H32H_15^c 109.5 . . ?
Si30_15^c C32_15^c H32I_15^c 109.5 . . ?
H32G_15^c C32_15^c H32I_15^c 109.5 . . ?
H32H_15^c C32_15^c H32I_15^c 109.5 . . ?
C34_15^c C33_15^c C36_15^c 109.2(8) . . ?
C34_15^c C33_15^c C35_15^c 108.5(9) . . ?
C36_15^c C33_15^c C35_15^c 109.0(8) . . ?
C34_15^c C33_15^c Si30_15^c 110.4(7) . . ?
C36_15^c C33_15^c Si30_15^c 109.4(7) . . ?
C35_15^c C33_15^c Si30_15^c 110.3(7) . . ?
C33_15^c C34_15^c H34G_15^c 109.5 . . ?
C33_15^c C34_15^c H34H_15^c 109.5 . . ?
H34G_15^c C34_15^c H34H_15^c 109.5 . . ?
C33_15^c C34_15^c H34I_15^c 109.5 . . ?
H34G_15^c C34_15^c H34I_15^c 109.5 . . ?
H34H_15^c C34_15^c H34I_15^c 109.5 . . ?
C33_15^c C35_15^c H35G_15^c 109.5 . . ?
C33_15^c C35_15^c H35H_15^c 109.5 . . ?
H35G_15^c C35_15^c H35H_15^c 109.5 . . ?
C33_15^c C35_15^c H35I_15^c 109.5 . . ?
H35G_15^c C35_15^c H35I_15^c 109.5 . . ?
H35H_15^c C35_15^c H35I_15^c 109.5 . . ?
C33_15^c C36_15^c H36G_15^c 109.5 . . ?
C33_15^c C36_15^c H36H_15^c 109.5 . . ?
H36G_15^c C36_15^c H36H_15^c 109.5 . . ?
C33_15^c C36_15^c H36I_15^c 109.5 . . ?
H36G_15^c C36_15^c H36I_15^c 109.5 . . ?
H36H_15^c C36_15^c H36I_15^c 109.5 . . ?
C2_16 O1_16 K3 132.9(3) . . ?
C18_16 O19_16 C20_16 111.1(5) . . ?
C24_16 O23_16 C22_16 108.7(6) . . ?
C21_16 O25_16 C24_16 109.5(6) . . ?
C4_16 N3_16 C2_16 124.3(4) . . ?
C4_16 N3_16 H3_16 117.9 . . ?
C2_16 N3_16 H3_16 117.9 . . ?
C4_16 N5_16 C6_16 112.5(5) . . ?
C9_16 N8_16 C7_16 105.3(5) . . ?
C6_16 N10_16 C9_16 105.3(5) . . ?
C6_16 N10_16 C18_16 129.5(5) . . ?
C9_16 N10_16 C18_16 124.6(4) . . ?
C4_16 N11_16 H11A_16 120.0 . . ?
C4_16 N11_16 H11B_16 120.0 . . ?
H11A_16 N11_16 H11B_16 120.0 . . ?
O1_16 C2_16 N3_16 119.8(5) . . ?
O1_16 C2_16 C7_16 127.8(5) . . ?
N3_16 C2_16 C7_16 112.4(5) . . ?
N5_16 C4_16 N11_16 118.5(5) . . ?
N5_16 C4_16 N3_16 124.2(5) . . ?
N11_16 C4_16 N3_16 117.3(5) . . ?
N5_16 C6_16 C7_16 127.8(5) . . ?
N5_16 C6_16 N10_16 126.3(5) . . ?
C7_16 C6_16 N10_16 105.9(5) . . ?
C6_16 C7_16 N8_16 111.1(5) . . ?
C6_16 C7_16 C2_16 118.7(5) . . ?
N8_16 C7_16 C2_16 130.1(5) . . ?
N8_16 C9_16 N10_16 112.3(5) . . ?
N8_16 C9_16 C12_16 122.3(5) . . ?
N10_16 C9_16 C12_16 125.3(5) . . ?
C13_16 C12_16 C17_16 120.6(6) . . ?
C13_16 C12_16 C9_16 117.4(5) . . ?
C17_16 C12_16 C9_16 121.9(6) . . ?
C12_16 C13_16 C14_16 119.0(6) . . ?
C12_16 C13_16 H13_16 120.5 . . ?
C14_16 C13_16 H13_16 120.5 . . ?
C15_16 C14_16 C13_16 119.8(7) . . ?
C15_16 C14_16 H14_16 120.1 . . ?
C13_16 C14_16 H14_16 120.1 . . ?
C16_16 C15_16 C14_16 121.3(6) . . ?
C16_16 C15_16 H15_16 119.4 . . ?
C14_16 C15_16 H15_16 119.4 . . ?
C15_16 C16_16 C17_16 120.2(7) . . ?
C15_16 C16_16 H16_16 119.9 . . ?
C17_16 C16_16 H16_16 119.9 . . ?
C12_16 C17_16 C16_16 119.1(7) . . ?
C12_16 C17_16 H17_16 120.5 . . ?
C16_16 C17_16 H17_16 120.5 . . ?
O19_16 C18_16 N10_16 112.9(6) . . ?
O19_16 C18_16 C22_16 106.8(5) . . ?
N10_16 C18_16 C22_16 114.1(4) . . ?
O19_16 C18_16 H18_16 107.6 . . ?
N10_16 C18_16 H18_16 107.6 . . ?
C22_16 C18_16 H18_16 107.6 . . ?
O19_16 C20_16 C21_16 104.8(6) . . ?
O19_16 C20_16 C28_16 111.4(6) . . ?
C21_16 C20_16 C28_16 112.2(6) . . ?
O19_16 C20_16 H20_16 109.4 . . ?
C21_16 C20_16 H20_16 109.4 . . ?
C28_16 C20_16 H20_16 109.4 . . ?
O25_16 C21_16 C20_16 109.9(7) . . ?
O25_16 C21_16 C22_16 102.6(6) . . ?
C20_16 C21_16 C22_16 107.3(5) . . ?
O25_16 C21_16 H21_16 112.2 . . ?
C20_16 C21_16 H21_16 112.2 . . ?
C22_16 C21_16 H21_16 112.2 . . ?
O23_16 C22_16 C21_16 104.6(5) . . ?
O23_16 C22_16 C18_16 107.5(5) . . ?
C21_16 C22_16 C18_16 103.8(6) . . ?
O23_16 C22_16 H22_16 113.4 . . ?
C21_16 C22_16 H22_16 113.4 . . ?
C18_16 C22_16 H22_16 113.4 . . ?
O23_16 C24_16 O25_16 101.6(6) . . ?
O23_16 C24_16 C27_16 112.3(9) . . ?
O25_16 C24_16 C27_16 108.2(9) . . ?
O23_16 C24_16 C26_16 110.4(7) . . ?
O25_16 C24_16 C26_16 110.0(10) . . ?
C27_16 C24_16 C26_16 113.6(8) . . ?
C24_16 C26_16 H26A_16 109.5 . . ?
C24_16 C26_16 H26B_16 109.5 . . ?
H26A_16 C26_16 H26B_16 109.5 . . ?
C24_16 C26_16 H26C_16 109.5 . . ?
H26A_16 C26_16 H26C_16 109.5 . . ?
H26B_16 C26_16 H26C_16 109.5 . . ?
C24_16 C27_16 H27A_16 109.5 . . ?
C24_16 C27_16 H27B_16 109.5 . . ?
H27A_16 C27_16 H27B_16 109.5 . . ?
C24_16 C27_16 H27C_16 109.5 . . ?
H27A_16 C27_16 H27C_16 109.5 . . ?
H27B_16 C27_16 H27C_16 109.5 . . ?
O29_16^a C28_16 C20_16 111.9(11) . . ?
O29_16^b C28_16 C20_16 107.4(14) . . ?
O29_16^a C28_16 H28A_16^a 109.2 . . ?
C20_16 C28_16 H28A_16^a 109.2 . . ?
O29_16^a C28_16 H28B_16^a 109.2 . . ?
C20_16 C28_16 H28B_16^a 109.2 . . ?
H28A_16^a C28_16 H28B_16^a 107.9 . . ?
O29_16^b C28_16 H28A_16^b 110.2 . . ?
C20_16 C28_16 H28A_16^b 110.2 . . ?
O29_16^b C28_16 H28B_16^b 110.2 . . ?
C20_16 C28_16 H28B_16^b 110.2 . . ?
H28A_16^b C28_16 H28B_16^b 108.5 . . ?
C28_16 O29_16^a Si30_16^a 118.3(16) . . ?
O29_16^a Si30_16^a C33_16^a 104.6(12) . . ?
O29_16^a Si30_16^a C31_16^a 111.1(14) . . ?
C33_16^a Si30_16^a C31_16^a 104.2(13) . . ?
O29_16^a Si30_16^a C32_16^a 115.5(11) . . ?
C33_16^a Si30_16^a C32_16^a 113.9(13) . . ?
C31_16^a Si30_16^a C32_16^a 107.2(11) . . ?
Si30_16^a C31_16^a H31A_16^a 109.5 . . ?
Si30_16^a C31_16^a H31B_16^a 109.5 . . ?
H31A_16^a C31_16^a H31B_16^a 109.5 . . ?
Si30_16^a C31_16^a H31C_16^a 109.5 . . ?
H31A_16^a C31_16^a H31C_16^a 109.5 . . ?
H31B_16^a C31_16^a H31C_16^a 109.5 . . ?
Si30_16^a C32_16^a H32A_16^a 109.5 . . ?
Si30_16^a C32_16^a H32B_16^a 109.5 . . ?
H32A_16^a C32_16^a H32B_16^a 109.5 . . ?
Si30_16^a C32_16^a H32C_16^a 109.5 . . ?
H32A_16^a C32_16^a H32C_16^a 109.5 . . ?
H32B_16^a C32_16^a H32C_16^a 109.5 . . ?
C35_16^a C33_16^a C36_16^a 109(2) . . ?
C35_16^a C33_16^a C34_16^a 130(3) . . ?
C36_16^a C33_16^a C34_16^a 105(2) . . ?
C35_16^a C33_16^a Si30_16^a 101.9(17) . . ?
C36_16^a C33_16^a Si30_16^a 105.1(19) . . ?
C34_16^a C33_16^a Si30_16^a 103.6(16) . . ?
C33_16^a C34_16^a H34A_16^a 109.5 . . ?
C33_16^a C34_16^a H34B_16^a 109.5 . . ?
H34A_16^a C34_16^a H34B_16^a 109.5 . . ?
C33_16^a C34_16^a H34C_16^a 109.5 . . ?
H34A_16^a C34_16^a H34C_16^a 109.5 . . ?
H34B_16^a C34_16^a H34C_16^a 109.5 . . ?
C33_16^a C35_16^a H35A_16^a 109.5 . . ?
C33_16^a C35_16^a H35B_16^a 109.5 . . ?
H35A_16^a C35_16^a H35B_16^a 109.5 . . ?
C33_16^a C35_16^a H35C_16^a 109.5 . . ?
H35A_16^a C35_16^a H35C_16^a 109.5 . . ?
H35B_16^a C35_16^a H35C_16^a 109.5 . . ?
C33_16^a C36_16^a H36A_16^a 109.5 . . ?
C33_16^a C36_16^a H36B_16^a 109.5 . . ?
H36A_16^a C36_16^a H36B_16^a 109.5 . . ?
C33_16^a C36_16^a H36C_16^a 109.5 . . ?
H36A_16^a C36_16^a H36C_16^a 109.5 . . ?
H36B_16^a C36_16^a H36C_16^a 109.5 . . ?
O29_16^b Si30_16^b C33_16^b 115.1(15) . . ?
O29_16^b Si30_16^b C31_16^b 109.0(16) . . ?
C33_16^b Si30_16^b C31_16^b 112.8(18) . . ?
O29_16^b Si30_16^b C32_16^b 103.8(19) . . ?
C33_16^b Si30_16^b C32_16^b 107.9(17) . . ?
C31_16^b Si30_16^b C32_16^b 108(2) . . ?
C28_16 O29_16^b Si30_16^b 132(2) . . ?
Si30_16^b C31_16^b H31D_16^b 109.5 . . ?
Si30_16^b C31_16^b H31E_16^b 109.5 . . ?
H31D_16^b C31_16^b H31E_16^b 109.5 . . ?
Si30_16^b C31_16^b H31F_16^b 109.5 . . ?
H31D_16^b C31_16^b H31F_16^b 109.5 . . ?
H31E_16^b C31_16^b H31F_16^b 109.5 . . ?
Si30_16^b C32_16^b H32D_16^b 109.5 . . ?
Si30_16^b C32_16^b H32E_16^b 109.5 . . ?
H32D_16^b C32_16^b H32E_16^b 109.5 . . ?
Si30_16^b C32_16^b H32F_16^b 109.5 . . ?
H32D_16^b C32_16^b H32F_16^b 109.5 . . ?
H32E_16^b C32_16^b H32F_16^b 109.5 . . ?
C35_16^b C33_16^b C34_16^b 107(3) . . ?
C35_16^b C33_16^b C36_16^b 111(3) . . ?
C34_16^b C33_16^b C36_16^b 106(3) . . ?
C35_16^b C33_16^b Si30_16^b 116(2) . . ?
C34_16^b C33_16^b Si30_16^b 107(2) . . ?
C36_16^b C33_16^b Si30_16^b 108(2) . . ?
C33_16^b C34_16^b H34D_16^b 109.5 . . ?
C33_16^b C34_16^b H34E_16^b 109.5 . . ?
H34D_16^b C34_16^b H34E_16^b 109.5 . . ?
C33_16^b C34_16^b H34F_16^b 109.5 . . ?
H34D_16^b C34_16^b H34F_16^b 109.5 . . ?
H34E_16^b C34_16^b H34F_16^b 109.5 . . ?
C33_16^b C35_16^b H35D_16^b 109.5 . . ?
C33_16^b C35_16^b H35E_16^b 109.5 . . ?
H35D_16^b C35_16^b H35E_16^b 109.5 . . ?
C33_16^b C35_16^b H35F_16^b 109.5 . . ?
H35D_16^b C35_16^b H35F_16^b 109.5 . . ?
H35E_16^b C35_16^b H35F_16^b 109.5 . . ?
C33_16^b C36_16^b H36D_16^b 109.5 . . ?
C33_16^b C36_16^b H36E_16^b 109.5 . . ?
H36D_16^b C36_16^b H36E_16^b 109.5 . . ?
C33_16^b C36_16^b H36F_16^b 109.5 . . ?
H36D_16^b C36_16^b H36F_16^b 109.5 . . ?
H36E_16^b C36_16^b H36F_16^b 109.5 . . ?
O50_21 N48_21 O49_21 122.7(10) . . ?
O50_21 N48_21 C47_21 119.9(10) . . ?
O49_21 N48_21 C47_21 117.3(11) . . ?
O52_21 N51_21 O53_21 119.6(9) . . ?
O52_21 N51_21 C43_21 121.8(7) . . ?
O53_21 N51_21 C43_21 115.9(8) . . ?
O55_21 N54_21 O56_21 123.4(8) . . ?
O55_21 N54_21 C45_21 118.1(8) . . ?
O56_21 N54_21 C45_21 118.5(8) . . ?
O41_21^a C42_21 C47_21 120.2(7) . . ?
O41_21^a C42_21 C43_21 125.7(7) . . ?
C47_21 C42_21 C43_21 113.6(5) . . ?
C47_21 C42_21 H42_21^b 123.2 . . ?
C43_21 C42_21 H42_21^b 123.2 . . ?
C44_21 C43_21 C42_21 125.1(6) . . ?
C44_21 C43_21 N51_21 117.8(6) . . ?
C42_21 C43_21 N51_21 117.0(6) . . ?
O42_21^b C44_21 C45_21 119.1(10) . . ?
O42_21^b C44_21 C43_21 118.9(9) . . ?
C45_21 C44_21 C43_21 117.7(6) . . ?
C45_21 C44_21 H44_21^a 121.1 . . ?
C43_21 C44_21 H44_21^a 121.1 . . ?
C44_21 C45_21 C46_21 121.5(6) . . ?
C44_21 C45_21 N54_21 120.1(6) . . ?
C46_21 C45_21 N54_21 118.4(7) . . ?
C45_21 C46_21 C47_21 117.8(7) . . ?
C45_21 C46_21 H46_21 121.1 . . ?
C47_21 C46_21 H46_21 121.1 . . ?
C42_21 C47_21 C46_21 123.6(6) . . ?
C42_21 C47_21 N48_21 118.2(6) . . ?
C46_21 C47_21 N48_21 117.9(7) . . ?
O50_22 N48_22 O49_22 124.2(5) . . ?
O50_22 N48_22 C47_22 117.8(5) . . ?
O49_22 N48_22 C47_22 117.9(5) . . ?
O52_22 N51_22 O53_22 122.3(5) . . ?
O52_22 N51_22 C43_22 119.6(5) . . ?
O53_22 N51_22 C43_22 118.1(5) . . ?
O56_22 N54_22 O55_22 122.8(5) . . ?
O56_22 N54_22 C45_22 118.8(4) . . ?
O55_22 N54_22 C45_22 118.4(5) . . ?
O41_22 C42_22 C43_22 126.9(5) . . ?
O41_22 C42_22 C47_22 123.7(5) . . ?
C43_22 C42_22 C47_22 109.4(4) . . ?
C44_22 C43_22 N51_22 115.4(5) . . ?
C44_22 C43_22 C42_22 124.9(5) . . ?
N51_22 C43_22 C42_22 119.7(5) . . ?
C43_22 C44_22 C45_22 119.7(5) . . ?
C43_22 C44_22 H44_22 120.2 . . ?
C45_22 C44_22 H44_22 120.2 . . ?
C44_22 C45_22 C46_22 121.2(5) . . ?
C44_22 C45_22 N54_22 120.0(4) . . ?
C46_22 C45_22 N54_22 118.8(5) . . ?
C47_22 C46_22 C45_22 118.1(5) . . ?
C47_22 C46_22 H46_22 120.9 . . ?
C45_22 C46_22 H46_22 120.9 . . ?
C46_22 C47_22 N48_22 117.0(4) . . ?
C46_22 C47_22 C42_22 126.5(4) . . ?
N48_22 C47_22 C42_22 116.4(4) . . ?
C62_31 C61_31 H61A_31 109.5 . . ?
C62_31 C61_31 H61B_31 109.5 . . ?
H61A_31 C61_31 H61B_31 109.5 . . ?
C62_31 C61_31 H61C_31 109.5 . . ?
H61A_31 C61_31 H61C_31 109.5 . . ?
H61B_31 C61_31 H61C_31 109.5 . . ?
C61_31 C62_31 C63_31 113.9(10) . . ?
C61_31 C62_31 H62A_31 108.8 . . ?
C63_31 C62_31 H62A_31 108.8 . . ?
C61_31 C62_31 H62B_31 108.8 . . ?
C63_31 C62_31 H62B_31 108.8 . . ?
H62A_31 C62_31 H62B_31 107.7 . . ?
C64_31 C63_31 C62_31 113.0(9) . . ?
C64_31 C63_31 H63A_31 109.0 . . ?
C62_31 C63_31 H63A_31 109.0 . . ?
C64_31 C63_31 H63B_31 109.0 . . ?
C62_31 C63_31 H63B_31 109.0 . . ?
H63A_31 C63_31 H63B_31 107.8 . . ?
C65_31 C64_31 C63_31 115.2(10) . . ?
C65_31 C64_31 H64A_31 108.5 . . ?
C63_31 C64_31 H64A_31 108.5 . . ?
C65_31 C64_31 H64B_31 108.5 . . ?
C63_31 C64_31 H64B_31 108.5 . . ?
H64A_31 C64_31 H64B_31 107.5 . . ?
C64_31 C65_31 C66_31 114.4(10) . . ?
C64_31 C65_31 H65A_31 108.7 . . ?
C66_31 C65_31 H65A_31 108.7 . . ?
C64_31 C65_31 H65B_31 108.7 . . ?
C66_31 C65_31 H65B_31 108.7 . . ?
H65A_31 C65_31 H65B_31 107.6 . . ?
C65_31 C66_31 H66A_31 109.5 . . ?
C65_31 C66_31 H66B_31 109.5 . . ?
H66A_31 C66_31 H66B_31 109.5 . . ?
C65_31 C66_31 H66C_31 109.5 . . ?
H66A_31 C66_31 H66C_31 109.5 . . ?
H66B_31 C66_31 H66C_31 109.5 . . ?
C62_32^a C61_32^a H61A_32^a 109.5 . . ?
C62_32^a C61_32^a H61B_32^a 109.5 . . ?
H61A_32^a C61_32^a H61B_32^a 109.5 . . ?
C62_32^a C61_32^a H61C_32^a 109.5 . . ?
H61A_32^a C61_32^a H61C_32^a 109.5 . . ?
H61B_32^a C61_32^a H61C_32^a 109.5 . . ?
C61_32^a C62_32^a C63_32^a 114.3(10) . . ?
C61_32^a C62_32^a H62A_32^a 108.7 . . ?
C63_32^a C62_32^a H62A_32^a 108.7 . . ?
C61_32^a C62_32^a H62B_32^a 108.7 . . ?
C63_32^a C62_32^a H62B_32^a 108.7 . . ?
H62A_32^a C62_32^a H62B_32^a 107.6 . . ?
C64_32^a C63_32^a C62_32^a 111.2(8) . . ?
C64_32^a C63_32^a H63A_32^a 109.4 . . ?
C62_32^a C63_32^a H63A_32^a 109.4 . . ?
C64_32^a C63_32^a H63B_32^a 109.4 . . ?
C62_32^a C63_32^a H63B_32^a 109.4 . . ?
H63A_32^a C63_32^a H63B_32^a 108.0 . . ?
C63_32^a C64_32^a C65_32^a 113.8(8) . . ?
C63_32^a C64_32^a H64A_32^a 108.8 . . ?
C65_32^a C64_32^a H64A_32^a 108.8 . . ?
C63_32^a C64_32^a H64B_32^a 108.8 . . ?
C65_32^a C64_32^a H64B_32^a 108.8 . . ?
H64A_32^a C64_32^a H64B_32^a 107.7 . . ?
C66_32^a C65_32^a C64_32^a 112.1(9) . . ?
C66_32^a C65_32^a H65A_32^a 109.2 . . ?
C64_32^a C65_32^a H65A_32^a 109.2 . . ?
C66_32^a C65_32^a H65B_32^a 109.2 . . ?
C64_32^a C65_32^a H65B_32^a 109.2 . . ?
H65A_32^a C65_32^a H65B_32^a 107.9 . . ?
C65_32^a C66_32^a H66A_32^a 109.5 . . ?
C65_32^a C66_32^a H66B_32^a 109.5 . . ?
H66A_32^a C66_32^a H66B_32^a 109.5 . . ?
C65_32^a C66_32^a H66C_32^a 109.5 . . ?
H66A_32^a C66_32^a H66C_32^a 109.5 . . ?
H66B_32^a C66_32^a H66C_32^a 109.5 . . ?
C62_33 C61_33 H61A_33 109.5 . . ?
C62_33 C61_33 H61B_33 109.5 . . ?
H61A_33 C61_33 H61B_33 109.5 . . ?
C62_33 C61_33 H61C_33 109.5 . . ?
H61A_33 C61_33 H61C_33 109.5 . . ?
H61B_33 C61_33 H61C_33 109.5 . . ?
C61_33 C62_33 C63_33 114.1(10) . . ?
C61_33 C62_33 H62A_33 108.7 . . ?
C63_33 C62_33 H62A_33 108.7 . . ?
C61_33 C62_33 H62B_33 108.7 . . ?
C63_33 C62_33 H62B_33 108.7 . . ?
H62A_33 C62_33 H62B_33 107.6 . . ?
C64_33 C63_33 C62_33 115.6(10) . . ?
C64_33 C63_33 H63A_33 108.4 . . ?
C62_33 C63_33 H63A_33 108.4 . . ?
C64_33 C63_33 H63B_33 108.4 . . ?
C62_33 C63_33 H63B_33 108.4 . . ?
H63A_33 C63_33 H63B_33 107.5 . . ?
C63_33 C64_33 C65_33 118.0(10) . . ?
C63_33 C64_33 H64A_33 107.8 . . ?
C65_33 C64_33 H64A_33 107.8 . . ?
C63_33 C64_33 H64B_33 107.8 . . ?
C65_33 C64_33 H64B_33 107.8 . . ?
H64A_33 C64_33 H64B_33 107.1 . . ?
C64_33 C65_33 C66_33 114.1(10) . . ?
C64_33 C65_33 H65A_33 108.7 . . ?
C66_33 C65_33 H65A_33 108.7 . . ?
C64_33 C65_33 H65B_33 108.7 . . ?
C66_33 C65_33 H65B_33 108.7 . . ?
H65A_33 C65_33 H65B_33 107.6 . . ?
C65_33 C66_33 H66A_33 109.5 . . ?
C65_33 C66_33 H66B_33 109.5 . . ?
H66A_33 C66_33 H66B_33 109.5 . . ?
C65_33 C66_33 H66C_33 109.5 . . ?
H66A_33 C66_33 H66C_33 109.5 . . ?
H66B_33 C66_33 H66C_33 109.5 . . ?
C62_34^a C61_34^a H61A_34^a 109.5 . . ?
C62_34^a C61_34^a H61B_34^a 109.5 . . ?
H61A_34^a C61_34^a H61B_34^a 109.5 . . ?
C62_34^a C61_34^a H61C_34^a 109.5 . . ?
H61A_34^a C61_34^a H61C_34^a 109.5 . . ?
H61B_34^a C61_34^a H61C_34^a 109.5 . . ?
C61_34^a C62_34^a C63_34^a 116.9(11) . . ?
C61_34^a C62_34^a H62A_34^a 108.1 . . ?
C63_34^a C62_34^a H62A_34^a 108.1 . . ?
C61_34^a C62_34^a H62B_34^a 108.1 . . ?
C63_34^a C62_34^a H62B_34^a 108.1 . . ?
H62A_34^a C62_34^a H62B_34^a 107.3 . . ?
C64_34^a C63_34^a C62_34^a 110.7(10) . . ?
C64_34^a C63_34^a H63A_34^a 109.5 . . ?
C62_34^a C63_34^a H63A_34^a 109.5 . . ?
C64_34^a C63_34^a H63B_34^a 109.5 . . ?
C62_34^a C63_34^a H63B_34^a 109.5 . . ?
H63A_34^a C63_34^a H63B_34^a 108.1 . . ?
C65_34^a C64_34^a C63_34^a 116.5(10) . . ?
C65_34^a C64_34^a H64A_34^a 108.2 . . ?
C63_34^a C64_34^a H64A_34^a 108.2 . . ?
C65_34^a C64_34^a H64B_34^a 108.2 . . ?
C63_34^a C64_34^a H64B_34^a 108.2 . . ?
H64A_34^a C64_34^a H64B_34^a 107.3 . . ?
C64_34^a C65_34^a C66_34^a 117.5(10) . . ?
C64_34^a C65_34^a H65A_34^a 107.9 . . ?
C66_34^a C65_34^a H65A_34^a 107.9 . . ?
C64_34^a C65_34^a H65B_34^a 107.9 . . ?
C66_34^a C65_34^a H65B_34^a 107.9 . . ?
H65A_34^a C65_34^a H65B_34^a 107.2 . . ?
C65_34^a C66_34^a H66A_34^a 109.5 . . ?
C65_34^a C66_34^a H66B_34^a 109.5 . . ?
H66A_34^a C66_34^a H66B_34^a 109.5 . . ?
C65_34^a C66_34^a H66C_34^a 109.5 . . ?
H66A_34^a C66_34^a H66C_34^a 109.5 . . ?
H66B_34^a C66_34^a H66C_34^a 109.5 . . ?
C62_35^a C61_35^a H61A_35^a 109.5 . . ?
C62_35^a C61_35^a H61B_35^a 109.5 . . ?
H61A_35^a C61_35^a H61B_35^a 109.5 . . ?
C62_35^a C61_35^a H61C_35^a 109.5 . . ?
H61A_35^a C61_35^a H61C_35^a 109.5 . . ?
H61B_35^a C61_35^a H61C_35^a 109.5 . . ?
C63_35^a C62_35^a C61_35^a 114.0(11) . . ?
C63_35^a C62_35^a H62A_35^a 108.8 . . ?
C61_35^a C62_35^a H62A_35^a 108.8 . . ?
C63_35^a C62_35^a H62B_35^a 108.8 . . ?
C61_35^a C62_35^a H62B_35^a 108.8 . . ?
H62A_35^a C62_35^a H62B_35^a 107.7 . . ?
C64_35^a C63_35^a C62_35^a 114.4(10) . . ?
C64_35^a C63_35^a H63A_35^a 108.7 . . ?
C62_35^a C63_35^a H63A_35^a 108.7 . . ?
C64_35^a C63_35^a H63B_35^a 108.7 . . ?
C62_35^a C63_35^a H63B_35^a 108.7 . . ?
H63A_35^a C63_35^a H63B_35^a 107.6 . . ?
C63_35^a C64_35^a C65_35^a 115.0(10) . . ?
C63_35^a C64_35^a H64A_35^a 108.5 . . ?
C65_35^a C64_35^a H64A_35^a 108.5 . . ?
C63_35^a C64_35^a H64B_35^a 108.5 . . ?
C65_35^a C64_35^a H64B_35^a 108.5 . . ?
H64A_35^a C64_35^a H64B_35^a 107.5 . . ?
C64_35^a C65_35^a C66_35^a 113.4(11) . . ?
C64_35^a C65_35^a H65A_35^a 108.9 . . ?
C66_35^a C65_35^a H65A_35^a 108.9 . . ?
C64_35^a C65_35^a H65B_35^a 108.9 . . ?
C66_35^a C65_35^a H65B_35^a 108.9 . . ?
H65A_35^a C65_35^a H65B_35^a 107.7 . . ?
C65_35^a C66_35^a H66A_35^a 109.5 . . ?
C65_35^a C66_35^a H66B_35^a 109.5 . . ?
H66A_35^a C66_35^a H66B_35^a 109.5 . . ?
C65_35^a C66_35^a H66C_35^a 109.5 . . ?
H66A_35^a C66_35^a H66C_35^a 109.5 . . ?
H66B_35^a C66_35^a H66C_35^a 109.5 . . ?
C62_37^a C61_37^a H61A_37^a 109.5 . . ?
C62_37^a C61_37^a H61B_37^a 109.5 . . ?
H61A_37^a C61_37^a H61B_37^a 109.5 . . ?
C62_37^a C61_37^a H61C_37^a 109.5 . . ?
H61A_37^a C61_37^a H61C_37^a 109.5 . . ?
H61B_37^a C61_37^a H61C_37^a 109.5 . . ?
C63_37^a C62_37^a C61_37^a 115.8(10) . . ?
C63_37^a C62_37^a H62A_37^a 108.3 . . ?
C61_37^a C62_37^a H62A_37^a 108.3 . . ?
C63_37^a C62_37^a H62B_37^a 108.3 . . ?
C61_37^a C62_37^a H62B_37^a 108.3 . . ?
H62A_37^a C62_37^a H62B_37^a 107.4 . . ?
C62_37^a C63_37^a C64_37^a 115.3(10) . . ?
C62_37^a C63_37^a H63A_37^a 108.4 . . ?
C64_37^a C63_37^a H63A_37^a 108.4 . . ?
C62_37^a C63_37^a H63B_37^a 108.4 . . ?
C64_37^a C63_37^a H63B_37^a 108.4 . . ?
H63A_37^a C63_37^a H63B_37^a 107.5 . . ?
C63_37^a C64_37^a C65_37^a 113.8(11) . . ?
C63_37^a C64_37^a H64A_37^a 108.8 . . ?
C65_37^a C64_37^a H64A_37^a 108.8 . . ?
C63_37^a C64_37^a H64B_37^a 108.8 . . ?
C65_37^a C64_37^a H64B_37^a 108.8 . . ?
H64A_37^a C64_37^a H64B_37^a 107.7 . . ?
C66_37^a C65_37^a C64_37^a 114.1(11) . . ?
C66_37^a C65_37^a H65A_37^a 108.7 . . ?
C64_37^a C65_37^a H65A_37^a 108.7 . . ?
C66_37^a C65_37^a H65B_37^a 108.7 . . ?
C64_37^a C65_37^a H65B_37^a 108.7 . . ?
H65A_37^a C65_37^a H65B_37^a 107.6 . . ?
C65_37^a C66_37^a H66A_37^a 109.5 . . ?
C65_37^a C66_37^a H66B_37^a 109.5 . . ?
H66A_37^a C66_37^a H66B_37^a 109.5 . . ?
C65_37^a C66_37^a H66C_37^a 109.5 . . ?
H66A_37^a C66_37^a H66C_37^a 109.5 . . ?
H66B_37^a C66_37^a H66C_37^a 109.5 . . ?
C62_38^a C61_38^a H61A_38^a 109.5 . . ?
C62_38^a C61_38^a H61B_38^a 109.5 . . ?
H61A_38^a C61_38^a H61B_38^a 109.5 . . ?
C62_38^a C61_38^a H61C_38^a 109.5 . . ?
H61A_38^a C61_38^a H61C_38^a 109.5 . . ?
H61B_38^a C61_38^a H61C_38^a 109.5 . . ?
C63_38^a C62_38^a C61_38^a 114.2(11) . . ?
C63_38^a C62_38^a H62A_38^a 108.7 . . ?
C61_38^a C62_38^a H62A_38^a 108.7 . . ?
C63_38^a C62_38^a H62B_38^a 108.7 . . ?
C61_38^a C62_38^a H62B_38^a 108.7 . . ?
H62A_38^a C62_38^a H62B_38^a 107.6 . . ?
C62_38^a C63_38^a C64_38^a 115.6(11) . . ?
C62_38^a C63_38^a H63A_38^a 108.4 . . ?
C64_38^a C63_38^a H63A_38^a 108.4 . . ?
C62_38^a C63_38^a H63B_38^a 108.4 . . ?
C64_38^a C63_38^a H63B_38^a 108.4 . . ?
H63A_38^a C63_38^a H63B_38^a 107.4 . . ?
C65_38^a C64_38^a C63_38^a 114.3(11) . . ?
C65_38^a C64_38^a H64A_38^a 108.7 . . ?
C63_38^a C64_38^a H64A_38^a 108.7 . . ?
C65_38^a C64_38^a H64B_38^a 108.7 . . ?
C63_38^a C64_38^a H64B_38^a 108.7 . . ?
H64A_38^a C64_38^a H64B_38^a 107.6 . . ?
C64_38^a C65_38^a C66_38^a 114.6(11) . . ?
C64_38^a C65_38^a H65A_38^a 108.6 . . ?
C66_38^a C65_38^a H65A_38^a 108.6 . . ?
C64_38^a C65_38^a H65B_38^a 108.6 . . ?
C66_38^a C65_38^a H65B_38^a 108.6 . . ?
H65A_38^a C65_38^a H65B_38^a 107.6 . . ?
C65_38^a C66_38^a H66A_38^a 109.5 . . ?
C65_38^a C66_38^a H66B_38^a 109.5 . . ?
H66A_38^a C66_38^a H66B_38^a 109.5 . . ?
C65_38^a C66_38^a H66C_38^a 109.5 . . ?
H66A_38^a C66_38^a H66C_38^a 109.5 . . ?
H66B_38^a C66_38^a H66C_38^a 109.5 . . ?
C62_39^a C61_39^a H61D_39^a 109.5 . . ?
C62_39^a C61_39^a H61E_39^a 109.5 . . ?
H61D_39^a C61_39^a H61E_39^a 109.5 . . ?
C62_39^a C61_39^a H61F_39^a 109.5 . . ?
H61D_39^a C61_39^a H61F_39^a 109.5 . . ?
H61E_39^a C61_39^a H61F_39^a 109.5 . . ?
C61_39^a C62_39^a C63_39^a 114.3(12) . . ?
C61_39^a C62_39^a H62C_39^a 108.7 . . ?
C63_39^a C62_39^a H62C_39^a 108.7 . . ?
C61_39^a C62_39^a H62D_39^a 108.7 . . ?
C63_39^a C62_39^a H62D_39^a 108.7 . . ?
H62C_39^a C62_39^a H62D_39^a 107.6 . . ?
C62_39^a C63_39^a C64_39^a 114.1(11) . . ?
C62_39^a C63_39^a H63C_39^a 108.7 . . ?
C64_39^a C63_39^a H63C_39^a 108.7 . . ?
C62_39^a C63_39^a H63D_39^a 108.7 . . ?
C64_39^a C63_39^a H63D_39^a 108.7 . . ?
H63C_39^a C63_39^a H63D_39^a 107.6 . . ?
C65_39^a C64_39^a C63_39^a 114.0(11) . . ?
C65_39^a C64_39^a H64C_39^a 108.8 . . ?
C63_39^a C64_39^a H64C_39^a 108.8 . . ?
C65_39^a C64_39^a H64D_39^a 108.7 . . ?
C63_39^a C64_39^a H64D_39^a 108.7 . . ?
H64C_39^a C64_39^a H64D_39^a 107.6 . . ?
C66_39^a C65_39^a C64_39^a 114.5(11) . . ?
C66_39^a C65_39^a H65C_39^a 108.6 . . ?
C64_39^a C65_39^a H65C_39^a 108.6 . . ?
C66_39^a C65_39^a H65D_39^a 108.6 . . ?
C64_39^a C65_39^a H65D_39^a 108.6 . . ?
H65C_39^a C65_39^a H65D_39^a 107.6 . . ?
C65_39^a C66_39^a H66D_39^a 109.5 . . ?
C65_39^a C66_39^a H66E_39^a 109.5 . . ?
H66D_39^a C66_39^a H66E_39^a 109.5 . . ?
C65_39^a C66_39^a H66F_39^a 109.5 . . ?
H66D_39^a C66_39^a H66F_39^a 109.5 . . ?
H66E_39^a C66_39^a H66F_39^a 109.5 . . ?
C62_40^a C61_40^a H61A_40^a 109.5 . . ?
C62_40^a C61_40^a H61B_40^a 109.5 . . ?
H61A_40^a C61_40^a H61B_40^a 109.5 . . ?
C62_40^a C61_40^a H61C_40^a 109.5 . . ?
H61A_40^a C61_40^a H61C_40^a 109.5 . . ?
H61B_40^a C61_40^a H61C_40^a 109.5 . . ?
C63_40^a C62_40^a C61_40^a 113.8(11) . . ?
C63_40^a C62_40^a H62A_40^a 108.8 . . ?
C61_40^a C62_40^a H62A_40^a 108.8 . . ?
C63_40^a C62_40^a H62B_40^a 108.8 . . ?
C61_40^a C62_40^a H62B_40^a 108.8 . . ?
H62A_40^a C62_40^a H62B_40^a 107.7 . . ?
C62_40^a C63_40^a C64_40^a 114.3(11) . . ?
C62_40^a C63_40^a H63A_40^a 108.7 . . ?
C64_40^a C63_40^a H63A_40^a 108.7 . . ?
C62_40^a C63_40^a H63B_40^a 108.7 . . ?
C64_40^a C63_40^a H63B_40^a 108.7 . . ?
H63A_40^a C63_40^a H63B_40^a 107.6 . . ?
C63_40^a C64_40^a C65_40^a 113.5(11) . . ?
C63_40^a C64_40^a H64A_40^a 108.9 . . ?
C65_40^a C64_40^a H64A_40^a 108.9 . . ?
C63_40^a C64_40^a H64B_40^a 108.9 . . ?
C65_40^a C64_40^a H64B_40^a 108.9 . . ?
H64A_40^a C64_40^a H64B_40^a 107.7 . . ?
C66_40^a C65_40^a C64_40^a 114.4(12) . . ?
C66_40^a C65_40^a H65A_40^a 108.7 . . ?
C64_40^a C65_40^a H65A_40^a 108.7 . . ?
C66_40^a C65_40^a H65B_40^a 108.7 . . ?
C64_40^a C65_40^a H65B_40^a 108.7 . . ?
H65A_40^a C65_40^a H65B_40^a 107.6 . . ?
C65_40^a C66_40^a H66A_40^a 109.5 . . ?
C65_40^a C66_40^a H66B_40^a 109.5 . . ?
H66A_40^a C66_40^a H66B_40^a 109.5 . . ?
C65_40^a C66_40^a H66C_40^a 109.5 . . ?
H66A_40^a C66_40^a H66C_40^a 109.5 . . ?
H66B_40^a C66_40^a H66C_40^a 109.5 . . ?
C62_40^b C61_40^b H61D_40^b 109.5 . . ?
C62_40^b C61_40^b H61E_40^b 109.5 . . ?
H61D_40^b C61_40^b H61E_40^b 109.5 . . ?
C62_40^b C61_40^b H61F_40^b 109.5 . . ?
H61D_40^b C61_40^b H61F_40^b 109.5 . . ?
H61E_40^b C61_40^b H61F_40^b 109.5 . . ?
C61_40^b C62_40^b C63_40^b 114.2(12) . . ?
C61_40^b C62_40^b H62C_40^b 108.7 . . ?
C63_40^b C62_40^b H62C_40^b 108.7 . . ?
C61_40^b C62_40^b H62D_40^b 108.7 . . ?
C63_40^b C62_40^b H62D_40^b 108.7 . . ?
H62C_40^b C62_40^b H62D_40^b 107.6 . . ?
C64_40^b C63_40^b C62_40^b 113.4(11) . . ?
C64_40^b C63_40^b H63C_40^b 108.9 . . ?
C62_40^b C63_40^b H63C_40^b 108.9 . . ?
C64_40^b C63_40^b H63D_40^b 108.9 . . ?
C62_40^b C63_40^b H63D_40^b 108.9 . . ?
H63C_40^b C63_40^b H63D_40^b 107.7 . . ?
C65_40^b C64_40^b C63_40^b 114.7(11) . . ?
C65_40^b C64_40^b H64C_40^b 108.6 . . ?
C63_40^b C64_40^b H64C_40^b 108.6 . . ?
C65_40^b C64_40^b H64D_40^b 108.6 . . ?
C63_40^b C64_40^b H64D_40^b 108.6 . . ?
H64C_40^b C64_40^b H64D_40^b 107.6 . . ?
C64_40^b C65_40^b C66_40^b 113.3(11) . . ?
C64_40^b C65_40^b H65C_40^b 108.9 . . ?
C66_40^b C65_40^b H65C_40^b 108.9 . . ?
C64_40^b C65_40^b H65D_40^b 108.9 . . ?
C66_40^b C65_40^b H65D_40^b 108.9 . . ?
H65C_40^b C65_40^b H65D_40^b 107.7 . . ?
C65_40^b C66_40^b H66D_40^b 109.5 . . ?
C65_40^b C66_40^b H66E_40^b 109.5 . . ?
H66D_40^b C66_40^b H66E_40^b 109.5 . . ?
C65_40^b C66_40^b H66F_40^b 109.5 . . ?
H66D_40^b C66_40^b H66F_40^b 109.5 . . ?
H66E_40^b C66_40^b H66F_40^b 109.5 . . ?
Cl72_41 C71_41 Cl73_41 113.7(9) . . ?
Cl72_41 C71_41 H71A_41 108.8 . . ?
Cl73_41 C71_41 H71A_41 108.8 . . ?
Cl72_41 C71_41 H71B_41 108.8 . . ?
Cl73_41 C71_41 H71B_41 108.8 . . ?
H71A_41 C71_41 H71B_41 107.7 . . ?
Cl72_42 C71_42 Cl73_42 116.6(6) . . ?
Cl72_42 C71_42 H71A_42 108.2 . . ?
Cl73_42 C71_42 H71A_42 108.2 . . ?
Cl72_42 C71_42 H71B_42 108.2 . . ?
Cl73_42 C71_42 H71B_42 108.2 . . ?
H71A_42 C71_42 H71B_42 107.3 . . ?
Cl72_44 C71_44 Cl73_44 112.8(6) . . ?
Cl72_44 C71_44 H71A_44 109.0 . . ?
Cl73_44 C71_44 H71A_44 109.0 . . ?
Cl72_44 C71_44 H71B_44 109.0 . . ?
Cl73_44 C71_44 H71B_44 109.0 . . ?
H71A_44 C71_44 H71B_44 107.8 . . ?
Cl72_45 C71_45 Cl73_45 112.8(9) . . ?
Cl72_45 C71_45 H71A_45 109.0 . . ?
Cl73_45 C71_45 H71A_45 109.0 . . ?
Cl72_45 C71_45 H71B_45 109.0 . . ?
Cl73_45 C71_45 H71B_45 109.0 . . ?
H71A_45 C71_45 H71B_45 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32_1 Si30_1 O29_1 C28_1 78.2(5) . . . . ?
C31_1 Si30_1 O29_1 C28_1 -42.4(6) . . . . ?
C33_1 Si30_1 O29_1 C28_1 -161.0(5) . . . . ?
K1 O1_1 C2_1 N3_1 39.4(7) . . . . ?
K1 O1_1 C2_1 C7_1 -141.8(4) . . . . ?
C4_1 N3_1 C2_1 O1_1 177.2(5) . . . . ?
C4_1 N3_1 C2_1 C7_1 -1.8(7) . . . . ?
C6_1 N5_1 C4_1 N11_1 -178.2(5) . . . . ?
C6_1 N5_1 C4_1 N3_1 2.5(7) . . . . ?
C2_1 N3_1 C4_1 N11_1 178.4(5) . . . . ?
C2_1 N3_1 C4_1 N5_1 -2.3(8) . . . . ?
C4_1 N5_1 C6_1 N10_1 -178.1(5) . . . . ?
C4_1 N5_1 C6_1 C7_1 1.4(8) . . . . ?
C9_1 N10_1 C6_1 N5_1 179.7(5) . . . . ?
C18_1 N10_1 C6_1 N5_1 4.6(8) . . . . ?
C9_1 N10_1 C6_1 C7_1 0.1(5) . . . . ?
C18_1 N10_1 C6_1 C7_1 -175.0(4) . . . . ?
C9_1 N8_1 C7_1 C6_1 0.6(6) . . . . ?
C9_1 N8_1 C7_1 C2_1 -173.0(5) . . . . ?
N5_1 C6_1 C7_1 N8_1 179.9(5) . . . . ?
N10_1 C6_1 C7_1 N8_1 -0.4(6) . . . . ?
N5_1 C6_1 C7_1 C2_1 -5.6(8) . . . . ?
N10_1 C6_1 C7_1 C2_1 174.0(4) . . . . ?
O1_1 C2_1 C7_1 N8_1 -0.4(9) . . . . ?
N3_1 C2_1 C7_1 N8_1 178.5(5) . . . . ?
O1_1 C2_1 C7_1 C6_1 -173.7(5) . . . . ?
N3_1 C2_1 C7_1 C6_1 5.2(7) . . . . ?
C7_1 N8_1 C9_1 N10_1 -0.6(5) . . . . ?
C7_1 N8_1 C9_1 C12_1 -178.8(4) . . . . ?
C6_1 N10_1 C9_1 N8_1 0.3(5) . . . . ?
C18_1 N10_1 C9_1 N8_1 175.6(4) . . . . ?
C6_1 N10_1 C9_1 C12_1 178.4(5) . . . . ?
C18_1 N10_1 C9_1 C12_1 -6.2(7) . . . . ?
N8_1 C9_1 C12_1 C13_1 43.7(6) . . . . ?
N10_1 C9_1 C12_1 C13_1 -134.2(5) . . . . ?
N8_1 C9_1 C12_1 C17_1 -133.1(5) . . . . ?
N10_1 C9_1 C12_1 C17_1 49.0(7) . . . . ?
C17_1 C12_1 C13_1 C14_1 -1.5(7) . . . . ?
C9_1 C12_1 C13_1 C14_1 -178.3(4) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.6(7) . . . . ?
C13_1 C14_1 C15_1 C16_1 1.9(8) . . . . ?
C14_1 C15_1 C16_1 C17_1 -3.5(8) . . . . ?
C15_1 C16_1 C17_1 C12_1 2.7(8) . . . . ?
C13_1 C12_1 C17_1 C16_1 -0.1(7) . . . . ?
C9_1 C12_1 C17_1 C16_1 176.6(4) . . . . ?
C20_1 O19_1 C18_1 N10_1 -101.7(4) . . . . ?
C20_1 O19_1 C18_1 C22_1 22.8(5) . . . . ?
C6_1 N10_1 C18_1 O19_1 87.5(6) . . . . ?
C9_1 N10_1 C18_1 O19_1 -86.8(5) . . . . ?
C6_1 N10_1 C18_1 C22_1 -32.8(7) . . . . ?
C9_1 N10_1 C18_1 C22_1 152.9(4) . . . . ?
C18_1 O19_1 C20_1 C28_1 104.2(5) . . . . ?
C18_1 O19_1 C20_1 C21_1 -19.4(5) . . . . ?
C24_1 O25_1 C21_1 C22_1 11.7(6) . . . . ?
C24_1 O25_1 C21_1 C20_1 124.6(5) . . . . ?
O19_1 C20_1 C21_1 O25_1 -104.7(5) . . . . ?
C28_1 C20_1 C21_1 O25_1 134.3(5) . . . . ?
O19_1 C20_1 C21_1 C22_1 7.6(5) . . . . ?
C28_1 C20_1 C21_1 C22_1 -113.4(5) . . . . ?
C24_1 O23_1 C22_1 C21_1 -26.2(5) . . . . ?
C24_1 O23_1 C22_1 C18_1 -137.2(4) . . . . ?
O25_1 C21_1 C22_1 O23_1 9.1(5) . . . . ?
C20_1 C21_1 C22_1 O23_1 -106.8(4) . . . . ?
O25_1 C21_1 C22_1 C18_1 121.2(4) . . . . ?
C20_1 C21_1 C22_1 C18_1 5.3(5) . . . . ?
O19_1 C18_1 C22_1 O23_1 94.2(4) . . . . ?
N10_1 C18_1 C22_1 O23_1 -142.8(4) . . . . ?
O19_1 C18_1 C22_1 C21_1 -16.6(5) . . . . ?
N10_1 C18_1 C22_1 C21_1 106.4(4) . . . . ?
C21_1 O25_1 C24_1 O23_1 -28.3(6) . . . . ?
C21_1 O25_1 C24_1 C27_1 -145.2(5) . . . . ?
C21_1 O25_1 C24_1 C26_1 90.8(5) . . . . ?
C22_1 O23_1 C24_1 O25_1 34.1(5) . . . . ?
C22_1 O23_1 C24_1 C27_1 151.7(5) . . . . ?
C22_1 O23_1 C24_1 C26_1 -84.4(5) . . . . ?
Si30_1 O29_1 C28_1 C20_1 -176.8(4) . . . . ?
O19_1 C20_1 C28_1 O29_1 -177.7(4) . . . . ?
C21_1 C20_1 C28_1 O29_1 -58.2(6) . . . . ?
O29_1 Si30_1 C33_1 C36_1 177.8(8) . . . . ?
C32_1 Si30_1 C33_1 C36_1 -64.1(9) . . . . ?
C31_1 Si30_1 C33_1 C36_1 59.1(9) . . . . ?
O29_1 Si30_1 C33_1 C34_1 -61.8(7) . . . . ?
C32_1 Si30_1 C33_1 C34_1 56.3(7) . . . . ?
C31_1 Si30_1 C33_1 C34_1 179.5(6) . . . . ?
O29_1 Si30_1 C33_1 C35_1 57.1(6) . . . . ?
C32_1 Si30_1 C33_1 C35_1 175.2(6) . . . . ?
C31_1 Si30_1 C33_1 C35_1 -61.6(7) . . . . ?
K1 O1_2 C2_2 N3_2 35.9(7) . . . . ?
K1 O1_2 C2_2 C7_2 -143.5(4) . . . . ?
C4_2 N3_2 C2_2 O1_2 177.7(5) . . . . ?
C4_2 N3_2 C2_2 C7_2 -2.8(7) . . . . ?
C6_2 N5_2 C4_2 N11_2 -178.3(4) . . . . ?
C6_2 N5_2 C4_2 N3_2 2.1(7) . . . . ?
C2_2 N3_2 C4_2 N5_2 -0.3(8) . . . . ?
C2_2 N3_2 C4_2 N11_2 -179.9(4) . . . . ?
C4_2 N5_2 C6_2 C7_2 -0.6(7) . . . . ?
C4_2 N5_2 C6_2 N10_2 178.5(5) . . . . ?
C9_2 N10_2 C6_2 N5_2 -179.5(5) . . . . ?
C18_2 N10_2 C6_2 N5_2 1.4(9) . . . . ?
C9_2 N10_2 C6_2 C7_2 -0.1(6) . . . . ?
C18_2 N10_2 C6_2 C7_2 -179.3(5) . . . . ?
N5_2 C6_2 C7_2 N8_2 178.7(5) . . . . ?
N10_2 C6_2 C7_2 N8_2 -0.6(6) . . . . ?
N5_2 C6_2 C7_2 C2_2 -2.6(8) . . . . ?
N10_2 C6_2 C7_2 C2_2 178.1(5) . . . . ?
C9_2 N8_2 C7_2 C6_2 1.1(6) . . . . ?
C9_2 N8_2 C7_2 C2_2 -177.5(5) . . . . ?
O1_2 C2_2 C7_2 C6_2 -176.6(5) . . . . ?
N3_2 C2_2 C7_2 C6_2 3.9(7) . . . . ?
O1_2 C2_2 C7_2 N8_2 1.8(9) . . . . ?
N3_2 C2_2 C7_2 N8_2 -177.6(5) . . . . ?
C7_2 N8_2 C9_2 N10_2 -1.2(6) . . . . ?
C7_2 N8_2 C9_2 C12_2 -179.5(5) . . . . ?
C6_2 N10_2 C9_2 N8_2 0.8(6) . . . . ?
C18_2 N10_2 C9_2 N8_2 -180.0(5) . . . . ?
C6_2 N10_2 C9_2 C12_2 179.1(5) . . . . ?
C18_2 N10_2 C9_2 C12_2 -1.7(9) . . . . ?
N8_2 C9_2 C12_2 C13_2 36.5(8) . . . . ?
N10_2 C9_2 C12_2 C13_2 -141.5(6) . . . . ?
N8_2 C9_2 C12_2 C17_2 -139.7(6) . . . . ?
N10_2 C9_2 C12_2 C17_2 42.3(9) . . . . ?
C17_2 C12_2 C13_2 C14_2 1.7(8) . . . . ?
C9_2 C12_2 C13_2 C14_2 -174.6(6) . . . . ?
C12_2 C13_2 C14_2 C15_2 -0.1(10) . . . . ?
C13_2 C14_2 C15_2 C16_2 -2.1(11) . . . . ?
C14_2 C15_2 C16_2 C17_2 2.6(12) . . . . ?
C13_2 C12_2 C17_2 C16_2 -1.1(9) . . . . ?
C9_2 C12_2 C17_2 C16_2 175.0(6) . . . . ?
C15_2 C16_2 C17_2 C12_2 -1.0(11) . . . . ?
C20_2 O19_2 C18_2 N10_2 -100.7(5) . . . . ?
C20_2 O19_2 C18_2 C22_2 24.4(6) . . . . ?
C6_2 N10_2 C18_2 O19_2 90.9(6) . . . . ?
C9_2 N10_2 C18_2 O19_2 -88.1(6) . . . . ?
C6_2 N10_2 C18_2 C22_2 -30.1(8) . . . . ?
C9_2 N10_2 C18_2 C22_2 150.9(5) . . . . ?
C18_2 O19_2 C20_2 C28_2 104.7(6) . . . . ?
C18_2 O19_2 C20_2 C21_2 -21.6(7) . . . . ?
C24_2 O25_2 C21_2 C20_2 129.3(6) . . . . ?
C24_2 O25_2 C21_2 C22_2 15.6(6) . . . . ?
O19_2 C20_2 C21_2 O25_2 -102.6(5) . . . . ?
C28_2 C20_2 C21_2 O25_2 132.3(6) . . . . ?
O19_2 C20_2 C21_2 C22_2 9.9(6) . . . . ?
C28_2 C20_2 C21_2 C22_2 -115.2(6) . . . . ?
C24_2 O23_2 C22_2 C18_2 -139.7(5) . . . . ?
C24_2 O23_2 C22_2 C21_2 -29.0(6) . . . . ?
O19_2 C18_2 C22_2 O23_2 93.5(6) . . . . ?
N10_2 C18_2 C22_2 O23_2 -142.8(5) . . . . ?
O19_2 C18_2 C22_2 C21_2 -16.5(5) . . . . ?
N10_2 C18_2 C22_2 C21_2 107.2(5) . . . . ?
O25_2 C21_2 C22_2 O23_2 8.9(5) . . . . ?
C20_2 C21_2 C22_2 O23_2 -108.0(5) . . . . ?
O25_2 C21_2 C22_2 C18_2 120.7(4) . . . . ?
C20_2 C21_2 C22_2 C18_2 3.8(6) . . . . ?
C21_2 O25_2 C24_2 O23_2 -34.5(6) . . . . ?
C21_2 O25_2 C24_2 C27_2 -150.4(5) . . . . ?
C21_2 O25_2 C24_2 C26_2 82.5(6) . . . . ?
C22_2 O23_2 C24_2 O25_2 40.1(6) . . . . ?
C22_2 O23_2 C24_2 C27_2 158.5(7) . . . . ?
C22_2 O23_2 C24_2 C26_2 -80.4(6) . . . . ?
O19_2 C20_2 C28_2 O29_2^a 68.3(8) . . . . ?
C21_2 C20_2 C28_2 O29_2^a -170.9(6) . . . . ?
O19_2 C20_2 C28_2 O29_2^b 57.6(10) . . . . ?
C21_2 C20_2 C28_2 O29_2^b 178.5(9) . . . . ?
C20_2 C28_2 O29_2^a Si30_2^a -91.4(11) . . . . ?
C31_2^a Si30_2^a O29_2^a C28_2 -21.7(14) . . . . ?
C33_2^a Si30_2^a O29_2^a C28_2 -145.6(10) . . . . ?
C32_2^a Si30_2^a O29_2^a C28_2 95.5(11) . . . . ?
O29_2^a Si30_2^a C33_2^a C34_2^a -56.5(13) . . . . ?
C31_2^a Si30_2^a C33_2^a C34_2^a -179.5(13) . . . . ?
C32_2^a Si30_2^a C33_2^a C34_2^a 61.0(14) . . . . ?
O29_2^a Si30_2^a C33_2^a C36_2^a -172.7(10) . . . . ?
C31_2^a Si30_2^a C33_2^a C36_2^a 64.3(13) . . . . ?
C32_2^a Si30_2^a C33_2^a C36_2^a -55.2(13) . . . . ?
O29_2^a Si30_2^a C33_2^a C35_2^a 64.8(14) . . . . ?
C31_2^a Si30_2^a C33_2^a C35_2^a -58.2(15) . . . . ?
C32_2^a Si30_2^a C33_2^a C35_2^a -177.7(13) . . . . ?
C20_2 C28_2 O29_2^b Si30_2^b -156.3(13) . . . . ?
C31_2^b Si30_2^b O29_2^b C28_2 55(2) . . . . ?
C32_2^b Si30_2^b O29_2^b C28_2 -73.2(18) . . . . ?
C33_2^b Si30_2^b O29_2^b C28_2 173.1(13) . . . . ?
O29_2^b Si30_2^b C33_2^b C36_2^b -178(2) . . . . ?
C31_2^b Si30_2^b C33_2^b C36_2^b -61(3) . . . . ?
C32_2^b Si30_2^b C33_2^b C36_2^b 66(2) . . . . ?
O29_2^b Si30_2^b C33_2^b C35_2^b 56(2) . . . . ?
C31_2^b Si30_2^b C33_2^b C35_2^b 173(3) . . . . ?
C32_2^b Si30_2^b C33_2^b C35_2^b -60(2) . . . . ?
O29_2^b Si30_2^b C33_2^b C34_2^b -62(2) . . . . ?
C31_2^b Si30_2^b C33_2^b C34_2^b 55(3) . . . . ?
C32_2^b Si30_2^b C33_2^b C34_2^b -178(2) . . . . ?
K1 O1_3 C2_3 N3_3 31.2(8) . . . . ?
K1 O1_3 C2_3 C7_3 -147.9(4) . . . . ?
C4_3 N3_3 C2_3 O1_3 179.0(5) . . . . ?
C4_3 N3_3 C2_3 C7_3 -1.7(8) . . . . ?
C6_3 N5_3 C4_3 N11_3 -179.1(6) . . . . ?
C6_3 N5_3 C4_3 N3_3 1.2(8) . . . . ?
C2_3 N3_3 C4_3 N5_3 -0.2(9) . . . . ?
C2_3 N3_3 C4_3 N11_3 -179.9(5) . . . . ?
C4_3 N5_3 C6_3 C7_3 -0.2(9) . . . . ?
C4_3 N5_3 C6_3 N10_3 179.8(5) . . . . ?
C9_3 N10_3 C6_3 N5_3 179.3(6) . . . . ?
C18_3 N10_3 C6_3 N5_3 -2.3(9) . . . . ?
C9_3 N10_3 C6_3 C7_3 -0.7(6) . . . . ?
C18_3 N10_3 C6_3 C7_3 177.8(5) . . . . ?
N5_3 C6_3 C7_3 N8_3 179.6(6) . . . . ?
N10_3 C6_3 C7_3 N8_3 -0.4(6) . . . . ?
N5_3 C6_3 C7_3 C2_3 -1.8(9) . . . . ?
N10_3 C6_3 C7_3 C2_3 178.1(5) . . . . ?
C9_3 N8_3 C7_3 C6_3 1.4(6) . . . . ?
C9_3 N8_3 C7_3 C2_3 -177.0(6) . . . . ?
O1_3 C2_3 C7_3 C6_3 -178.2(6) . . . . ?
N3_3 C2_3 C7_3 C6_3 2.6(7) . . . . ?
O1_3 C2_3 C7_3 N8_3 0.0(10) . . . . ?
N3_3 C2_3 C7_3 N8_3 -179.2(5) . . . . ?
C7_3 N8_3 C9_3 N10_3 -1.8(6) . . . . ?
C7_3 N8_3 C9_3 C12_3 179.2(5) . . . . ?
C6_3 N10_3 C9_3 N8_3 1.6(6) . . . . ?
C18_3 N10_3 C9_3 N8_3 -176.9(5) . . . . ?
C6_3 N10_3 C9_3 C12_3 -179.4(5) . . . . ?
C18_3 N10_3 C9_3 C12_3 2.0(9) . . . . ?
N8_3 C9_3 C12_3 C17_3 -138.8(6) . . . . ?
N10_3 C9_3 C12_3 C17_3 42.4(8) . . . . ?
N8_3 C9_3 C12_3 C13_3 37.1(8) . . . . ?
N10_3 C9_3 C12_3 C13_3 -141.7(6) . . . . ?
C17_3 C12_3 C13_3 C14_3 -1.0(8) . . . . ?
C9_3 C12_3 C13_3 C14_3 -176.9(5) . . . . ?
C12_3 C13_3 C14_3 C15_3 0.1(9) . . . . ?
C13_3 C14_3 C15_3 C16_3 -0.2(10) . . . . ?
C14_3 C15_3 C16_3 C17_3 1.1(11) . . . . ?
C15_3 C16_3 C17_3 C12_3 -2.0(11) . . . . ?
C13_3 C12_3 C17_3 C16_3 1.9(9) . . . . ?
C9_3 C12_3 C17_3 C16_3 177.7(6) . . . . ?
C20_3 O19_3 C18_3 N10_3 -108.1(5) . . . . ?
C20_3 O19_3 C18_3 C22_3 17.1(6) . . . . ?
C6_3 N10_3 C18_3 O19_3 89.2(6) . . . . ?
C9_3 N10_3 C18_3 O19_3 -92.6(6) . . . . ?
C6_3 N10_3 C18_3 C22_3 -32.2(8) . . . . ?
C9_3 N10_3 C18_3 C22_3 146.0(5) . . . . ?
C18_3 O19_3 C20_3 C21_3 -18.2(6) . . . . ?
C18_3 O19_3 C20_3 C28_3 106.4(6) . . . . ?
C24_3 O25_3 C21_3 C20_3 104.3(8) . . . . ?
C24_3 O25_3 C21_3 C22_3 -12.0(10) . . . . ?
O19_3 C20_3 C21_3 O25_3 -104.1(6) . . . . ?
C28_3 C20_3 C21_3 O25_3 132.5(6) . . . . ?
O19_3 C20_3 C21_3 C22_3 11.4(7) . . . . ?
C28_3 C20_3 C21_3 C22_3 -112.0(6) . . . . ?
C24_3 O23_3 C22_3 C18_3 -109.5(6) . . . . ?
C24_3 O23_3 C22_3 C21_3 4.4(8) . . . . ?
O19_3 C18_3 C22_3 O23_3 105.1(5) . . . . ?
N10_3 C18_3 C22_3 O23_3 -131.6(5) . . . . ?
O19_3 C18_3 C22_3 C21_3 -9.0(6) . . . . ?
N10_3 C18_3 C22_3 C21_3 114.4(6) . . . . ?
O25_3 C21_3 C22_3 O23_3 4.2(9) . . . . ?
C20_3 C21_3 C22_3 O23_3 -119.9(6) . . . . ?
O25_3 C21_3 C22_3 C18_3 122.6(7) . . . . ?
C20_3 C21_3 C22_3 C18_3 -1.6(7) . . . . ?
C21_3 O25_3 C24_3 O23_3 15.2(11) . . . . ?
C21_3 O25_3 C24_3 C26_3 133.4(10) . . . . ?
C21_3 O25_3 C24_3 C27_3 -97.2(10) . . . . ?
C22_3 O23_3 C24_3 O25_3 -11.8(9) . . . . ?
C22_3 O23_3 C24_3 C26_3 -132.4(11) . . . . ?
C22_3 O23_3 C24_3 C27_3 102.0(8) . . . . ?
O19_3 C20_3 C28_3 O29_3^a 51.8(15) . . . . ?
C21_3 C20_3 C28_3 O29_3^a 172.9(15) . . . . ?
O19_3 C20_3 C28_3 O29_3^b 60.4(12) . . . . ?
C21_3 C20_3 C28_3 O29_3^b -178.5(11) . . . . ?
C20_3 C28_3 O29_3^b Si30_3^b -136.9(16) . . . . ?
C31_3^b Si30_3^b O29_3^b C28_3 47(2) . . . . ?
C33_3^b Si30_3^b O29_3^b C28_3 -85(2) . . . . ?
C32_3^b Si30_3^b O29_3^b C28_3 162.1(18) . . . . ?
C20_3 C28_3 O29_3^a Si30_3^a -166.6(13) . . . . ?
C33_3^a Si30_3^a O29_3^a C28_3 176.9(19) . . . . ?
C31_3^a Si30_3^a O29_3^a C28_3 45(3) . . . . ?
C32_3^a Si30_3^a O29_3^a C28_3 -70(2) . . . . ?
O29_3^a Si30_3^a C33_3^a C34_3^a -63(3) . . . . ?
C31_3^a Si30_3^a C33_3^a C34_3^a 67(3) . . . . ?
C32_3^a Si30_3^a C33_3^a C34_3^a -177(3) . . . . ?
O29_3^a Si30_3^a C33_3^a C35_3^a 59(3) . . . . ?
C31_3^a Si30_3^a C33_3^a C35_3^a -171(3) . . . . ?
C32_3^a Si30_3^a C33_3^a C35_3^a -55(3) . . . . ?
O29_3^a Si30_3^a C33_3^a C36_3^a 179(3) . . . . ?
C31_3^a Si30_3^a C33_3^a C36_3^a -51(3) . . . . ?
C32_3^a Si30_3^a C33_3^a C36_3^a 65(3) . . . . ?
K1 O1_4 C2_4 N3_4 44.0(7) . . . . ?
K1 O1_4 C2_4 C7_4 -136.4(5) . . . . ?
C4_4 N3_4 C2_4 O1_4 178.2(6) . . . . ?
C4_4 N3_4 C2_4 C7_4 -1.5(8) . . . . ?
C6_4 N5_4 C4_4 N11_4 -178.9(6) . . . . ?
C6_4 N5_4 C4_4 N3_4 2.5(9) . . . . ?
C2_4 N3_4 C4_4 N5_4 -0.5(10) . . . . ?
C2_4 N3_4 C4_4 N11_4 -179.2(6) . . . . ?
C4_4 N5_4 C6_4 C7_4 -2.6(9) . . . . ?
C4_4 N5_4 C6_4 N10_4 177.0(6) . . . . ?
C9_4 N10_4 C6_4 N5_4 -179.8(6) . . . . ?
C18_4 N10_4 C6_4 N5_4 -8.1(10) . . . . ?
C9_4 N10_4 C6_4 C7_4 -0.1(6) . . . . ?
C18_4 N10_4 C6_4 C7_4 171.7(5) . . . . ?
N5_4 C6_4 C7_4 N8_4 179.5(6) . . . . ?
N10_4 C6_4 C7_4 N8_4 -0.2(7) . . . . ?
N5_4 C6_4 C7_4 C2_4 0.7(10) . . . . ?
N10_4 C6_4 C7_4 C2_4 -179.0(5) . . . . ?
C9_4 N8_4 C7_4 C6_4 0.5(7) . . . . ?
C9_4 N8_4 C7_4 C2_4 179.1(6) . . . . ?
O1_4 C2_4 C7_4 C6_4 -178.3(6) . . . . ?
N3_4 C2_4 C7_4 C6_4 1.3(8) . . . . ?
O1_4 C2_4 C7_4 N8_4 3.2(10) . . . . ?
N3_4 C2_4 C7_4 N8_4 -177.2(6) . . . . ?
C7_4 N8_4 C9_4 N10_4 -0.6(6) . . . . ?
C7_4 N8_4 C9_4 C12_4 179.1(5) . . . . ?
C6_4 N10_4 C9_4 N8_4 0.4(6) . . . . ?
C18_4 N10_4 C9_4 N8_4 -171.5(5) . . . . ?
C6_4 N10_4 C9_4 C12_4 -179.3(5) . . . . ?
C18_4 N10_4 C9_4 C12_4 8.8(9) . . . . ?
N8_4 C9_4 C12_4 C13_4 41.4(8) . . . . ?
N10_4 C9_4 C12_4 C13_4 -138.9(5) . . . . ?
N8_4 C9_4 C12_4 C17_4 -135.8(6) . . . . ?
N10_4 C9_4 C12_4 C17_4 43.8(8) . . . . ?
C17_4 C12_4 C13_4 C14_4 -1.3(8) . . . . ?
C9_4 C12_4 C13_4 C14_4 -178.6(5) . . . . ?
C12_4 C13_4 C14_4 C15_4 0.6(8) . . . . ?
C13_4 C14_4 C15_4 C16_4 0.7(9) . . . . ?
C14_4 C15_4 C16_4 C17_4 -1.5(9) . . . . ?
C15_4 C16_4 C17_4 C12_4 0.8(9) . . . . ?
C13_4 C12_4 C17_4 C16_4 0.5(8) . . . . ?
C9_4 C12_4 C17_4 C16_4 177.7(5) . . . . ?
C20_4 O19_4 C18_4 N10_4 -104.0(5) . . . . ?
C20_4 O19_4 C18_4 C22_4 19.9(6) . . . . ?
C6_4 N10_4 C18_4 O19_4 95.1(7) . . . . ?
C9_4 N10_4 C18_4 O19_4 -94.8(6) . . . . ?
C6_4 N10_4 C18_4 C22_4 -25.9(8) . . . . ?
C9_4 N10_4 C18_4 C22_4 144.3(5) . . . . ?
C18_4 O19_4 C20_4 C28_4 104.1(6) . . . . ?
C18_4 O19_4 C20_4 C21_4 -19.5(6) . . . . ?
C24_4 O25_4 C21_4 C22_4 -17.4(7) . . . . ?
C24_4 O25_4 C21_4 C20_4 96.6(6) . . . . ?
O19_4 C20_4 C21_4 O25_4 -103.4(5) . . . . ?
C28_4 C20_4 C21_4 O25_4 137.1(6) . . . . ?
O19_4 C20_4 C21_4 C22_4 10.6(6) . . . . ?
C28_4 C20_4 C21_4 C22_4 -108.9(6) . . . . ?
C24_4 O23_4 C22_4 C21_4 13.5(6) . . . . ?
C24_4 O23_4 C22_4 C18_4 -101.6(5) . . . . ?
O25_4 C21_4 C22_4 O23_4 2.2(7) . . . . ?
C20_4 C21_4 C22_4 O23_4 -118.5(5) . . . . ?
O25_4 C21_4 C22_4 C18_4 121.4(5) . . . . ?
C20_4 C21_4 C22_4 C18_4 0.7(6) . . . . ?
O19_4 C18_4 C22_4 O23_4 102.3(5) . . . . ?
N10_4 C18_4 C22_4 O23_4 -133.8(5) . . . . ?
O19_4 C18_4 C22_4 C21_4 -12.2(5) . . . . ?
N10_4 C18_4 C22_4 C21_4 111.8(5) . . . . ?
C21_4 O25_4 C24_4 O23_4 25.8(7) . . . . ?
C21_4 O25_4 C24_4 C27_4 -95.2(6) . . . . ?
C21_4 O25_4 C24_4 C26_4 137.3(6) . . . . ?
C22_4 O23_4 C24_4 O25_4 -23.9(6) . . . . ?
C22_4 O23_4 C24_4 C27_4 98.2(6) . . . . ?
C22_4 O23_4 C24_4 C26_4 -137.1(5) . . . . ?
O19_4 C20_4 C28_4 O29_4^a -167.7(9) . . . . ?
C21_4 C20_4 C28_4 O29_4^a -48.8(10) . . . . ?
O19_4 C20_4 C28_4 O29_4^b 164.5(7) . . . . ?
C21_4 C20_4 C28_4 O29_4^b -76.6(9) . . . . ?
C20_4 C28_4 O29_4^a Si30_4^a 178.1(10) . . . . ?
C28_4 O29_4^a Si30_4^a C33_4^a 94.1(14) . . . . ?
C28_4 O29_4^a Si30_4^a C32_4^a -28.1(19) . . . . ?
C28_4 O29_4^a Si30_4^a C31_4^a -152.0(17) . . . . ?
O29_4^a Si30_4^a C33_4^a C34_4^a -54(2) . . . . ?
C32_4^a Si30_4^a C33_4^a C34_4^a 70(2) . . . . ?
C31_4^a Si30_4^a C33_4^a C34_4^a -166(2) . . . . ?
O29_4^a Si30_4^a C33_4^a C35_4^a 67(2) . . . . ?
C32_4^a Si30_4^a C33_4^a C35_4^a -168(2) . . . . ?
C31_4^a Si30_4^a C33_4^a C35_4^a -45(2) . . . . ?
O29_4^a Si30_4^a C33_4^a C36_4^a -174.4(19) . . . . ?
C32_4^a Si30_4^a C33_4^a C36_4^a -50(3) . . . . ?
C31_4^a Si30_4^a C33_4^a C36_4^a 74(2) . . . . ?
C20_4 C28_4 O29_4^b Si30_4^b -171.4(9) . . . . ?
C28_4 O29_4^b Si30_4^b C31_4^b 168.4(13) . . . . ?
C28_4 O29_4^b Si30_4^b C32_4^b 47(2) . . . . ?
C28_4 O29_4^b Si30_4^b C33_4^b -71.1(14) . . . . ?
O29_4^b Si30_4^b C33_4^b C36_4^b -172(2) . . . . ?
C31_4^b Si30_4^b C33_4^b C36_4^b -57(2) . . . . ?
C32_4^b Si30_4^b C33_4^b C36_4^b 73(3) . . . . ?
O29_4^b Si30_4^b C33_4^b C35_4^b 66.5(19) . . . . ?
C31_4^b Si30_4^b C33_4^b C35_4^b -177.8(18) . . . . ?
C32_4^b Si30_4^b C33_4^b C35_4^b -48(2) . . . . ?
O29_4^b Si30_4^b C33_4^b C34_4^b -52(2) . . . . ?
C31_4^b Si30_4^b C33_4^b C34_4^b 63(2) . . . . ?
C32_4^b Si30_4^b C33_4^b C34_4^b -167(2) . . . . ?
K2 O1_5 C2_5 N3_5 34.1(11) . . . . ?
K2 O1_5 C2_5 C7_5 -145.8(6) . . . . ?
C4_5 N3_5 C2_5 O1_5 179.2(7) . . . . ?
C4_5 N3_5 C2_5 C7_5 -0.9(10) . . . . ?
C6_5 N5_5 C4_5 N11_5 -179.8(7) . . . . ?
C6_5 N5_5 C4_5 N3_5 1.8(10) . . . . ?
C2_5 N3_5 C4_5 N5_5 -1.8(12) . . . . ?
C2_5 N3_5 C4_5 N11_5 179.7(7) . . . . ?
C4_5 N5_5 C6_5 C7_5 1.1(10) . . . . ?
C4_5 N5_5 C6_5 N10_5 179.5(6) . . . . ?
C9_5 N10_5 C6_5 N5_5 -179.8(6) . . . . ?
C18_5 N10_5 C6_5 N5_5 8.3(10) . . . . ?
C9_5 N10_5 C6_5 C7_5 -1.1(7) . . . . ?
C18_5 N10_5 C6_5 C7_5 -173.0(6) . . . . ?
N5_5 C6_5 C7_5 N8_5 179.7(7) . . . . ?
N10_5 C6_5 C7_5 N8_5 1.1(8) . . . . ?
N5_5 C6_5 C7_5 C2_5 -3.9(11) . . . . ?
N10_5 C6_5 C7_5 C2_5 177.5(6) . . . . ?
C9_5 N8_5 C7_5 C6_5 -0.6(8) . . . . ?
C9_5 N8_5 C7_5 C2_5 -176.6(8) . . . . ?
O1_5 C2_5 C7_5 C6_5 -176.8(8) . . . . ?
N3_5 C2_5 C7_5 C6_5 3.4(10) . . . . ?
O1_5 C2_5 C7_5 N8_5 -1.2(14) . . . . ?
N3_5 C2_5 C7_5 N8_5 179.0(7) . . . . ?
C7_5 N8_5 C9_5 N10_5 -0.1(8) . . . . ?
C7_5 N8_5 C9_5 C12_5 -179.4(7) . . . . ?
C6_5 N10_5 C9_5 N8_5 0.8(8) . . . . ?
C18_5 N10_5 C9_5 N8_5 172.6(7) . . . . ?
C6_5 N10_5 C9_5 C12_5 -179.9(6) . . . . ?
C18_5 N10_5 C9_5 C12_5 -8.1(11) . . . . ?
N8_5 C9_5 C12_5 C17_5 -134.7(8) . . . . ?
N10_5 C9_5 C12_5 C17_5 46.0(11) . . . . ?
N8_5 C9_5 C12_5 C13_5 45.1(11) . . . . ?
N10_5 C9_5 C12_5 C13_5 -134.2(8) . . . . ?
C17_5 C12_5 C13_5 C14_5 -2.1(12) . . . . ?
C9_5 C12_5 C13_5 C14_5 178.1(9) . . . . ?
C12_5 C13_5 C14_5 C15_5 -2.2(15) . . . . ?
C13_5 C14_5 C15_5 C16_5 6.6(19) . . . . ?
C14_5 C15_5 C16_5 C17_5 -6.7(19) . . . . ?
C15_5 C16_5 C17_5 C12_5 2.3(15) . . . . ?
C13_5 C12_5 C17_5 C16_5 2.0(13) . . . . ?
C9_5 C12_5 C17_5 C16_5 -178.2(8) . . . . ?
C20_5 O19_5 C18_5 N10_5 -121.2(7) . . . . ?
C20_5 O19_5 C18_5 C22_5 2.9(8) . . . . ?
C6_5 N10_5 C18_5 O19_5 71.3(8) . . . . ?
C9_5 N10_5 C18_5 O19_5 -98.8(8) . . . . ?
C6_5 N10_5 C18_5 C22_5 -47.5(10) . . . . ?
C9_5 N10_5 C18_5 C22_5 142.4(7) . . . . ?
C18_5 O19_5 C20_5 C28_5 130.7(8) . . . . ?
C18_5 O19_5 C20_5 C21_5 8.9(9) . . . . ?
C24_5 O25_5 C21_5 C20_5 104.6(7) . . . . ?
C24_5 O25_5 C21_5 C22_5 -7.1(8) . . . . ?
O19_5 C20_5 C21_5 O25_5 -129.6(7) . . . . ?
C28_5 C20_5 C21_5 O25_5 109.9(10) . . . . ?
O19_5 C20_5 C21_5 C22_5 -16.4(8) . . . . ?
C28_5 C20_5 C21_5 C22_5 -136.9(9) . . . . ?
C24_5 O23_5 C22_5 C18_5 -146.4(6) . . . . ?
C24_5 O23_5 C22_5 C21_5 -35.3(7) . . . . ?
O19_5 C18_5 C22_5 O23_5 93.4(7) . . . . ?
N10_5 C18_5 C22_5 O23_5 -147.0(6) . . . . ?
O19_5 C18_5 C22_5 C21_5 -13.4(7) . . . . ?
N10_5 C18_5 C22_5 C21_5 106.1(7) . . . . ?
O25_5 C21_5 C22_5 O23_5 25.6(7) . . . . ?
C20_5 C21_5 C22_5 O23_5 -92.2(6) . . . . ?
O25_5 C21_5 C22_5 C18_5 135.7(6) . . . . ?
C20_5 C21_5 C22_5 C18_5 17.9(7) . . . . ?
C22_5 O23_5 C24_5 O25_5 32.7(7) . . . . ?
C22_5 O23_5 C24_5 C27_5 -85.0(7) . . . . ?
C22_5 O23_5 C24_5 C26_5 149.0(7) . . . . ?
C21_5 O25_5 C24_5 O23_5 -14.9(8) . . . . ?
C21_5 O25_5 C24_5 C27_5 104.6(7) . . . . ?
C21_5 O25_5 C24_5 C26_5 -131.5(7) . . . . ?
O19_5 C20_5 C28_5 O29_5^a 80.7(17) . . . . ?
C21_5 C20_5 C28_5 O29_5^a -159.8(14) . . . . ?
O19_5 C20_5 C28_5 O29_5^b 53.1(15) . . . . ?
C21_5 C20_5 C28_5 O29_5^b 172.6(13) . . . . ?
C20_5 C28_5 O29_5^a Si30_5^a -146.0(15) . . . . ?
C28_5 O29_5^a Si30_5^a C31_5^a 61(2) . . . . ?
C28_5 O29_5^a Si30_5^a C33_5^a -176.0(16) . . . . ?
C28_5 O29_5^a Si30_5^a C32_5^a -57(2) . . . . ?
O29_5^a Si30_5^a C33_5^a C34_5^a -44.7(17) . . . . ?
C31_5^a Si30_5^a C33_5^a C34_5^a 69(2) . . . . ?
C32_5^a Si30_5^a C33_5^a C34_5^a -163.2(18) . . . . ?
O29_5^a Si30_5^a C33_5^a C36_5^a -172.5(17) . . . . ?
C31_5^a Si30_5^a C33_5^a C36_5^a -58(2) . . . . ?
C32_5^a Si30_5^a C33_5^a C36_5^a 69(2) . . . . ?
O29_5^a Si30_5^a C33_5^a C35_5^a 65.7(18) . . . . ?
C31_5^a Si30_5^a C33_5^a C35_5^a 180(2) . . . . ?
C32_5^a Si30_5^a C33_5^a C35_5^a -53(2) . . . . ?
C20_5 C28_5 O29_5^b Si30_5^b 171.0(17) . . . . ?
C32_5^b Si30_5^b O29_5^b C28_5 -142(2) . . . . ?
C31_5^b Si30_5^b O29_5^b C28_5 -16(3) . . . . ?
C33_5^b Si30_5^b O29_5^b C28_5 97(2) . . . . ?
O29_5^b Si30_5^b C33_5^b C36_5^b -172(2) . . . . ?
C32_5^b Si30_5^b C33_5^b C36_5^b 63(2) . . . . ?
C31_5^b Si30_5^b C33_5^b C36_5^b -59(2) . . . . ?
O29_5^b Si30_5^b C33_5^b C35_5^b 72(2) . . . . ?
C32_5^b Si30_5^b C33_5^b C35_5^b -52(3) . . . . ?
C31_5^b Si30_5^b C33_5^b C35_5^b -175(2) . . . . ?
O29_5^b Si30_5^b C33_5^b C34_5^b -50(2) . . . . ?
C32_5^b Si30_5^b C33_5^b C34_5^b -175(2) . . . . ?
C31_5^b Si30_5^b C33_5^b C34_5^b 63(2) . . . . ?
C32_6 Si30_6 O29_6 C28_6 -75.6(9) . . . . ?
C33_6 Si30_6 O29_6 C28_6 163.7(8) . . . . ?
C31_6 Si30_6 O29_6 C28_6 43.4(10) . . . . ?
K2 O1_6 C2_6 N3_6 45.8(13) . . . . ?
K2 O1_6 C2_6 C7_6 -132.0(8) . . . . ?
C4_6 N3_6 C2_6 O1_6 178.6(9) . . . . ?
C4_6 N3_6 C2_6 C7_6 -3.2(13) . . . . ?
C6_6 N5_6 C4_6 N11_6 -178.8(9) . . . . ?
C6_6 N5_6 C4_6 N3_6 -0.4(13) . . . . ?
C2_6 N3_6 C4_6 N5_6 2.9(15) . . . . ?
C2_6 N3_6 C4_6 N11_6 -178.8(9) . . . . ?
C4_6 N5_6 C6_6 C7_6 -1.3(14) . . . . ?
C4_6 N5_6 C6_6 N10_6 179.5(9) . . . . ?
C9_6 N10_6 C6_6 N5_6 178.4(8) . . . . ?
C18_6 N10_6 C6_6 N5_6 -7.6(15) . . . . ?
C9_6 N10_6 C6_6 C7_6 -1.0(9) . . . . ?
C18_6 N10_6 C6_6 C7_6 173.1(8) . . . . ?
N5_6 C6_6 C7_6 C2_6 0.7(15) . . . . ?
N10_6 C6_6 C7_6 C2_6 -180.0(9) . . . . ?
N5_6 C6_6 C7_6 N8_6 -178.8(9) . . . . ?
N10_6 C6_6 C7_6 N8_6 0.6(10) . . . . ?
O1_6 C2_6 C7_6 C6_6 179.5(10) . . . . ?
N3_6 C2_6 C7_6 C6_6 1.5(13) . . . . ?
O1_6 C2_6 C7_6 N8_6 -1.2(18) . . . . ?
N3_6 C2_6 C7_6 N8_6 -179.1(9) . . . . ?
C9_6 N8_6 C7_6 C6_6 0.1(10) . . . . ?
C9_6 N8_6 C7_6 C2_6 -179.3(10) . . . . ?
C7_6 N8_6 C9_6 N10_6 -0.8(9) . . . . ?
C7_6 N8_6 C9_6 C12_6 176.6(8) . . . . ?
C6_6 N10_6 C9_6 N8_6 1.2(10) . . . . ?
C18_6 N10_6 C9_6 N8_6 -173.3(7) . . . . ?
C6_6 N10_6 C9_6 C12_6 -176.2(8) . . . . ?
C18_6 N10_6 C9_6 C12_6 9.4(12) . . . . ?
N8_6 C9_6 C12_6 C17_6 -133.8(8) . . . . ?
N10_6 C9_6 C12_6 C17_6 43.3(11) . . . . ?
N8_6 C9_6 C12_6 C13_6 43.6(11) . . . . ?
N10_6 C9_6 C12_6 C13_6 -139.3(7) . . . . ?
C17_6 C12_6 C13_6 C14_6 -1.5(10) . . . . ?
C9_6 C12_6 C13_6 C14_6 -179.0(7) . . . . ?
C12_6 C13_6 C14_6 C15_6 1.7(11) . . . . ?
C13_6 C14_6 C15_6 C16_6 -2.0(12) . . . . ?
C14_6 C15_6 C16_6 C17_6 2.2(12) . . . . ?
C13_6 C12_6 C17_6 C16_6 1.6(10) . . . . ?
C9_6 C12_6 C17_6 C16_6 179.0(7) . . . . ?
C15_6 C16_6 C17_6 C12_6 -2.0(11) . . . . ?
C20_6 O19_6 C18_6 N10_6 -112.8(6) . . . . ?
C20_6 O19_6 C18_6 C22_6 12.6(7) . . . . ?
C6_6 N10_6 C18_6 O19_6 92.5(9) . . . . ?
C9_6 N10_6 C18_6 O19_6 -94.4(8) . . . . ?
C6_6 N10_6 C18_6 C22_6 -29.8(12) . . . . ?
C9_6 N10_6 C18_6 C22_6 143.3(7) . . . . ?
C18_6 O19_6 C20_6 C28_6 109.7(7) . . . . ?
C18_6 O19_6 C20_6 C21_6 -13.3(7) . . . . ?
C24_6 O25_6 C21_6 C20_6 96.4(8) . . . . ?
C24_6 O25_6 C21_6 C22_6 -18.8(8) . . . . ?
O19_6 C20_6 C21_6 O25_6 -104.6(7) . . . . ?
C28_6 C20_6 C21_6 O25_6 134.3(6) . . . . ?
O19_6 C20_6 C21_6 C22_6 8.5(7) . . . . ?
C28_6 C20_6 C21_6 C22_6 -112.6(7) . . . . ?
C24_6 O23_6 C22_6 C18_6 -95.8(7) . . . . ?
C24_6 O23_6 C22_6 C21_6 17.6(8) . . . . ?
O19_6 C18_6 C22_6 O23_6 108.3(7) . . . . ?
N10_6 C18_6 C22_6 O23_6 -128.2(7) . . . . ?
O19_6 C18_6 C22_6 C21_6 -6.3(7) . . . . ?
N10_6 C18_6 C22_6 C21_6 117.2(7) . . . . ?
O25_6 C21_6 C22_6 O23_6 0.9(7) . . . . ?
C20_6 C21_6 C22_6 O23_6 -119.8(6) . . . . ?
O25_6 C21_6 C22_6 C18_6 119.2(6) . . . . ?
C20_6 C21_6 C22_6 C18_6 -1.5(7) . . . . ?
C22_6 O23_6 C24_6 O25_6 -28.6(8) . . . . ?
C22_6 O23_6 C24_6 C26_6 92.9(9) . . . . ?
C22_6 O23_6 C24_6 C27_6 -140.7(8) . . . . ?
C21_6 O25_6 C24_6 O23_6 29.1(9) . . . . ?
C21_6 O25_6 C24_6 C26_6 -91.5(8) . . . . ?
C21_6 O25_6 C24_6 C27_6 141.4(8) . . . . ?
Si30_6 O29_6 C28_6 C20_6 158.9(7) . . . . ?
O19_6 C20_6 C28_6 O29_6 166.4(6) . . . . ?
C21_6 C20_6 C28_6 O29_6 -74.8(8) . . . . ?
O29_6 Si30_6 C33_6 C34_6 -63.1(7) . . . . ?
C32_6 Si30_6 C33_6 C34_6 179.5(7) . . . . ?
C31_6 Si30_6 C33_6 C34_6 56.4(7) . . . . ?
O29_6 Si30_6 C33_6 C35_6 55.9(6) . . . . ?
C32_6 Si30_6 C33_6 C35_6 -61.6(8) . . . . ?
C31_6 Si30_6 C33_6 C35_6 175.4(6) . . . . ?
O29_6 Si30_6 C33_6 C36_6 174.7(6) . . . . ?
C32_6 Si30_6 C33_6 C36_6 57.2(8) . . . . ?
C31_6 Si30_6 C33_6 C36_6 -65.8(7) . . . . ?
K2 O1_7 C2_7 N3_7 24.7(14) . . . . ?
K2 O1_7 C2_7 C7_7 -155.2(7) . . . . ?
C4_7 N3_7 C2_7 O1_7 178.8(10) . . . . ?
C4_7 N3_7 C2_7 C7_7 -1.3(14) . . . . ?
C6_7 N5_7 C4_7 N11_7 -179.9(10) . . . . ?
C6_7 N5_7 C4_7 N3_7 0.4(14) . . . . ?
C2_7 N3_7 C4_7 N11_7 179.0(10) . . . . ?
C2_7 N3_7 C4_7 N5_7 -1.3(16) . . . . ?
C4_7 N5_7 C6_7 N10_7 -179.3(9) . . . . ?
C4_7 N5_7 C6_7 C7_7 3.3(15) . . . . ?
C9_7 N10_7 C6_7 N5_7 -178.9(9) . . . . ?
C18_7 N10_7 C6_7 N5_7 5.4(15) . . . . ?
C9_7 N10_7 C6_7 C7_7 -1.1(10) . . . . ?
C18_7 N10_7 C6_7 C7_7 -176.7(8) . . . . ?
C9_7 N8_7 C7_7 C6_7 0.6(10) . . . . ?
C9_7 N8_7 C7_7 C2_7 -174.5(10) . . . . ?
N5_7 C6_7 C7_7 N8_7 178.1(9) . . . . ?
N10_7 C6_7 C7_7 N8_7 0.3(10) . . . . ?
N5_7 C6_7 C7_7 C2_7 -6.1(15) . . . . ?
N10_7 C6_7 C7_7 C2_7 176.1(8) . . . . ?
O1_7 C2_7 C7_7 N8_7 -1.0(17) . . . . ?
N3_7 C2_7 C7_7 N8_7 179.1(9) . . . . ?
O1_7 C2_7 C7_7 C6_7 -175.6(10) . . . . ?
N3_7 C2_7 C7_7 C6_7 4.5(13) . . . . ?
C7_7 N8_7 C9_7 N10_7 -1.3(10) . . . . ?
C7_7 N8_7 C9_7 C12_7 179.4(8) . . . . ?
C6_7 N10_7 C9_7 N8_7 1.5(10) . . . . ?
C18_7 N10_7 C9_7 N8_7 177.3(8) . . . . ?
C6_7 N10_7 C9_7 C12_7 -179.2(8) . . . . ?
C18_7 N10_7 C9_7 C12_7 -3.4(13) . . . . ?
N8_7 C9_7 C12_7 C17_7 -135.9(9) . . . . ?
N10_7 C9_7 C12_7 C17_7 44.9(13) . . . . ?
N8_7 C9_7 C12_7 C13_7 43.8(11) . . . . ?
N10_7 C9_7 C12_7 C13_7 -135.3(8) . . . . ?
C17_7 C12_7 C13_7 C14_7 0.2(11) . . . . ?
C9_7 C12_7 C13_7 C14_7 -179.5(8) . . . . ?
C12_7 C13_7 C14_7 C15_7 0.0(12) . . . . ?
C13_7 C14_7 C15_7 C16_7 -1.7(17) . . . . ?
C14_7 C15_7 C16_7 C17_7 3(2) . . . . ?
C13_7 C12_7 C17_7 C16_7 1.1(14) . . . . ?
C9_7 C12_7 C17_7 C16_7 -179.2(9) . . . . ?
C15_7 C16_7 C17_7 C12_7 -2.7(18) . . . . ?
C20_7 O19_7 C18_7 N10_7 -106.0(7) . . . . ?
C20_7 O19_7 C18_7 C22_7 19.8(8) . . . . ?
C6_7 N10_7 C18_7 O19_7 83.3(10) . . . . ?
C9_7 N10_7 C18_7 O19_7 -91.6(9) . . . . ?
C6_7 N10_7 C18_7 C22_7 -37.5(12) . . . . ?
C9_7 N10_7 C18_7 C22_7 147.6(8) . . . . ?
C18_7 O19_7 C20_7 C21_7 -13.3(8) . . . . ?
C18_7 O19_7 C20_7 C28_7 111.8(9) . . . . ?
C24_7 O25_7 C21_7 C20_7 109.4(9) . . . . ?
C24_7 O25_7 C21_7 C22_7 -5.5(11) . . . . ?
O19_7 C20_7 C21_7 O25_7 -112.1(7) . . . . ?
C28_7 C20_7 C21_7 O25_7 124.7(8) . . . . ?
O19_7 C20_7 C21_7 C22_7 1.4(8) . . . . ?
C28_7 C20_7 C21_7 C22_7 -121.8(7) . . . . ?
C24_7 O23_7 C22_7 C18_7 -132.8(10) . . . . ?
C24_7 O23_7 C22_7 C21_7 -21.1(14) . . . . ?
O19_7 C18_7 C22_7 O23_7 94.0(9) . . . . ?
N10_7 C18_7 C22_7 O23_7 -142.5(8) . . . . ?
O19_7 C18_7 C22_7 C21_7 -17.4(8) . . . . ?
N10_7 C18_7 C22_7 C21_7 106.2(8) . . . . ?
O25_7 C21_7 C22_7 O23_7 16.0(12) . . . . ?
C20_7 C21_7 C22_7 O23_7 -103.7(9) . . . . ?
O25_7 C21_7 C22_7 C18_7 129.4(8) . . . . ?
C20_7 C21_7 C22_7 C18_7 9.7(8) . . . . ?
C22_7 O23_7 C24_7 O25_7 18.4(14) . . . . ?
C22_7 O23_7 C24_7 C27_7 -98.9(14) . . . . ?
C22_7 O23_7 C24_7 C26_7 137.3(14) . . . . ?
C21_7 O25_7 C24_7 O23_7 -7.3(12) . . . . ?
C21_7 O25_7 C24_7 C27_7 106.1(12) . . . . ?
C21_7 O25_7 C24_7 C26_7 -127.7(14) . . . . ?
O19_7 C20_7 C28_7 O29_7 62.2(11) . . . . ?
C21_7 C20_7 C28_7 O29_7 -177.7(7) . . . . ?
C20_7 C28_7 O29_7 Si30_7 -123.8(9) . . . . ?
C28_7 O29_7 Si30_7 C32_7 -174.1(12) . . . . ?
C28_7 O29_7 Si30_7 C31_7 63.7(14) . . . . ?
C28_7 O29_7 Si30_7 C33_7 -53.4(11) . . . . ?
K2 O1_8 C2_8 N3_8 36.9(11) . . . . ?
K2 O1_8 C2_8 C7_8 -143.7(7) . . . . ?
C4_8 N3_8 C2_8 O1_8 179.6(8) . . . . ?
C4_8 N3_8 C2_8 C7_8 0.1(12) . . . . ?
C6_8 N5_8 C4_8 N11_8 -176.9(8) . . . . ?
C6_8 N5_8 C4_8 N3_8 -0.2(11) . . . . ?
C2_8 N3_8 C4_8 N11_8 175.6(8) . . . . ?
C2_8 N3_8 C4_8 N5_8 -1.1(13) . . . . ?
C4_8 N5_8 C6_8 C7_8 2.6(11) . . . . ?
C4_8 N5_8 C6_8 N10_8 179.4(8) . . . . ?
C9_8 N10_8 C6_8 N5_8 -179.6(7) . . . . ?
C18_8 N10_8 C6_8 N5_8 -2.2(13) . . . . ?
C9_8 N10_8 C6_8 C7_8 -2.3(8) . . . . ?
C18_8 N10_8 C6_8 C7_8 175.1(7) . . . . ?
N5_8 C6_8 C7_8 N8_8 178.7(7) . . . . ?
N10_8 C6_8 C7_8 N8_8 1.4(9) . . . . ?
N5_8 C6_8 C7_8 C2_8 -3.8(13) . . . . ?
N10_8 C6_8 C7_8 C2_8 178.9(7) . . . . ?
C9_8 N8_8 C7_8 C6_8 0.1(9) . . . . ?
C9_8 N8_8 C7_8 C2_8 -177.2(8) . . . . ?
O1_8 C2_8 C7_8 C6_8 -177.3(8) . . . . ?
N3_8 C2_8 C7_8 C6_8 2.1(11) . . . . ?
O1_8 C2_8 C7_8 N8_8 -0.3(14) . . . . ?
N3_8 C2_8 C7_8 N8_8 179.1(8) . . . . ?
C7_8 N8_8 C9_8 N10_8 -1.6(9) . . . . ?
C7_8 N8_8 C9_8 C12_8 178.0(8) . . . . ?
C6_8 N10_8 C9_8 N8_8 2.5(9) . . . . ?
C18_8 N10_8 C9_8 N8_8 -175.0(7) . . . . ?
C6_8 N10_8 C9_8 C12_8 -177.1(8) . . . . ?
C18_8 N10_8 C9_8 C12_8 5.4(12) . . . . ?
N8_8 C9_8 C12_8 C13_8 43.4(11) . . . . ?
N10_8 C9_8 C12_8 C13_8 -137.0(8) . . . . ?
N8_8 C9_8 C12_8 C17_8 -132.8(9) . . . . ?
N10_8 C9_8 C12_8 C17_8 46.8(12) . . . . ?
C17_8 C12_8 C13_8 C14_8 -0.3(10) . . . . ?
C9_8 C12_8 C13_8 C14_8 -176.4(7) . . . . ?
C12_8 C13_8 C14_8 C15_8 0.9(10) . . . . ?
C13_8 C14_8 C15_8 C16_8 -0.7(13) . . . . ?
C14_8 C15_8 C16_8 C17_8 -0.1(16) . . . . ?
C15_8 C16_8 C17_8 C12_8 0.8(15) . . . . ?
C13_8 C12_8 C17_8 C16_8 -0.6(13) . . . . ?
C9_8 C12_8 C17_8 C16_8 175.5(8) . . . . ?
C20_8 O19_8 C18_8 N10_8 -116.8(7) . . . . ?
C20_8 O19_8 C18_8 C22_8 9.9(8) . . . . ?
C9_8 N10_8 C18_8 O19_8 -90.8(9) . . . . ?
C6_8 N10_8 C18_8 O19_8 92.1(9) . . . . ?
C9_8 N10_8 C18_8 C22_8 145.7(7) . . . . ?
C6_8 N10_8 C18_8 C22_8 -31.3(11) . . . . ?
C18_8 O19_8 C20_8 C28_8 106.3(8) . . . . ?
C18_8 O19_8 C20_8 C21_8 -19.6(9) . . . . ?
C24_8 O25_8 C21_8 C22_8 20.3(12) . . . . ?
C24_8 O25_8 C21_8 C20_8 131.4(9) . . . . ?
O19_8 C20_8 C21_8 O25_8 -87.5(7) . . . . ?
C28_8 C20_8 C21_8 O25_8 153.9(7) . . . . ?
O19_8 C20_8 C21_8 C22_8 21.4(9) . . . . ?
C28_8 C20_8 C21_8 C22_8 -97.2(9) . . . . ?
C24_8 O23_8 C22_8 C21_8 10.0(9) . . . . ?
C24_8 O23_8 C22_8 C18_8 -102.4(7) . . . . ?
O25_8 C21_8 C22_8 O23_8 -17.7(10) . . . . ?
C20_8 C21_8 C22_8 O23_8 -131.5(7) . . . . ?
O25_8 C21_8 C22_8 C18_8 98.4(8) . . . . ?
C20_8 C21_8 C22_8 C18_8 -15.4(9) . . . . ?
O19_8 C18_8 C22_8 O23_8 117.5(6) . . . . ?
N10_8 C18_8 C22_8 O23_8 -118.6(7) . . . . ?
O19_8 C18_8 C22_8 C21_8 4.2(8) . . . . ?
N10_8 C18_8 C22_8 C21_8 128.2(7) . . . . ?
C21_8 O25_8 C24_8 O23_8 -14.9(12) . . . . ?
C21_8 O25_8 C24_8 C26_8 -138.2(12) . . . . ?
C21_8 O25_8 C24_8 C27_8 101.6(12) . . . . ?
C22_8 O23_8 C24_8 O25_8 2.2(11) . . . . ?
C22_8 O23_8 C24_8 C26_8 129.7(13) . . . . ?
C22_8 O23_8 C24_8 C27_8 -115.1(12) . . . . ?
O19_8 C20_8 C28_8 O29_8^a 174.8(18) . . . . ?
C21_8 C20_8 C28_8 O29_8^a -67.0(19) . . . . ?
O19_8 C20_8 C28_8 O29_8^b 167.3(12) . . . . ?
C21_8 C20_8 C28_8 O29_8^b -74.4(13) . . . . ?
C20_8 C28_8 O29_8^b Si30_8^b 137.3(15) . . . . ?
C28_8 O29_8^b Si30_8^b C33_8^b 68(2) . . . . ?
C28_8 O29_8^b Si30_8^b C31_8^b -56(2) . . . . ?
C28_8 O29_8^b Si30_8^b C32_8^b -175.9(17) . . . . ?
O29_8^b Si30_8^b C33_8^b C36_8^b 49(2) . . . . ?
C31_8^b Si30_8^b C33_8^b C36_8^b 168(2) . . . . ?
C32_8^b Si30_8^b C33_8^b C36_8^b -66(2) . . . . ?
O29_8^b Si30_8^b C33_8^b C34_8^b -64(2) . . . . ?
C31_8^b Si30_8^b C33_8^b C34_8^b 56(2) . . . . ?
C32_8^b Si30_8^b C33_8^b C34_8^b -178(2) . . . . ?
O29_8^b Si30_8^b C33_8^b C35_8^b 169(2) . . . . ?
C31_8^b Si30_8^b C33_8^b C35_8^b -71(2) . . . . ?
C32_8^b Si30_8^b C33_8^b C35_8^b 55(2) . . . . ?
C20_8 C28_8 O29_8^a Si30_8^a -163.4(18) . . . . ?
C32_8^a Si30_8^a O29_8^a C28_8 43(3) . . . . ?
C33_8^a Si30_8^a O29_8^a C28_8 -81(3) . . . . ?
C31_8^a Si30_8^a O29_8^a C28_8 165(3) . . . . ?
O29_8^a Si30_8^a C33_8^a C34_8^a -43(3) . . . . ?
C32_8^a Si30_8^a C33_8^a C34_8^a -171(2) . . . . ?
C31_8^a Si30_8^a C33_8^a C34_8^a 67(2) . . . . ?
O29_8^a Si30_8^a C33_8^a C35_8^a 76(2) . . . . ?
C32_8^a Si30_8^a C33_8^a C35_8^a -51(2) . . . . ?
C31_8^a Si30_8^a C33_8^a C35_8^a -174(2) . . . . ?
O29_8^a Si30_8^a C33_8^a C36_8^a -170(2) . . . . ?
C32_8^a Si30_8^a C33_8^a C36_8^a 63(3) . . . . ?
C31_8^a Si30_8^a C33_8^a C36_8^a -60(3) . . . . ?
C32_9 Si30_9 O29_9 C28_9 -33.4(16) . . . . ?
C31_9 Si30_9 O29_9 C28_9 86.3(14) . . . . ?
C33_9 Si30_9 O29_9 C28_9 -155.8(12) . . . . ?
K3 O1_9 C2_9 N3_9 40.9(9) . . . . ?
K3 O1_9 C2_9 C7_9 -140.5(6) . . . . ?
C4_9 N3_9 C2_9 O1_9 177.6(7) . . . . ?
C4_9 N3_9 C2_9 C7_9 -1.2(10) . . . . ?
C6_9 N5_9 C4_9 N11_9 -177.5(7) . . . . ?
C6_9 N5_9 C4_9 N3_9 1.8(11) . . . . ?
C2_9 N3_9 C4_9 N5_9 -1.8(12) . . . . ?
C2_9 N3_9 C4_9 N11_9 177.6(7) . . . . ?
C9_9 N10_9 C6_9 N5_9 -178.2(8) . . . . ?
C18_9 N10_9 C6_9 N5_9 5.6(14) . . . . ?
C9_9 N10_9 C6_9 C7_9 -2.7(9) . . . . ?
C18_9 N10_9 C6_9 C7_9 -178.9(8) . . . . ?
C4_9 N5_9 C6_9 N10_9 175.7(8) . . . . ?
C4_9 N5_9 C6_9 C7_9 1.1(12) . . . . ?
C9_9 N8_9 C7_9 C6_9 -0.3(9) . . . . ?
C9_9 N8_9 C7_9 C2_9 -178.6(8) . . . . ?
N10_9 C6_9 C7_9 N8_9 2.0(9) . . . . ?
N5_9 C6_9 C7_9 N8_9 177.5(8) . . . . ?
N10_9 C6_9 C7_9 C2_9 -179.6(7) . . . . ?
N5_9 C6_9 C7_9 C2_9 -4.1(12) . . . . ?
O1_9 C2_9 C7_9 N8_9 3.1(13) . . . . ?
N3_9 C2_9 C7_9 N8_9 -178.2(7) . . . . ?
O1_9 C2_9 C7_9 C6_9 -174.9(7) . . . . ?
N3_9 C2_9 C7_9 C6_9 3.7(10) . . . . ?
C7_9 N8_9 C9_9 N10_9 -1.4(9) . . . . ?
C7_9 N8_9 C9_9 C12_9 -179.6(8) . . . . ?
C6_9 N10_9 C9_9 N8_9 2.7(10) . . . . ?
C18_9 N10_9 C9_9 N8_9 179.0(8) . . . . ?
C6_9 N10_9 C9_9 C12_9 -179.2(9) . . . . ?
C18_9 N10_9 C9_9 C12_9 -2.9(14) . . . . ?
N8_9 C9_9 C12_9 C13_9 49.0(12) . . . . ?
N10_9 C9_9 C12_9 C13_9 -128.9(9) . . . . ?
N8_9 C9_9 C12_9 C17_9 -129.1(10) . . . . ?
N10_9 C9_9 C12_9 C17_9 53.0(13) . . . . ?
C17_9 C12_9 C13_9 C14_9 -1.2(12) . . . . ?
C9_9 C12_9 C13_9 C14_9 -179.3(7) . . . . ?
C12_9 C13_9 C14_9 C15_9 1.2(13) . . . . ?
C13_9 C14_9 C15_9 C16_9 0.3(16) . . . . ?
C14_9 C15_9 C16_9 C17_9 -1.6(18) . . . . ?
C13_9 C12_9 C17_9 C16_9 -0.2(14) . . . . ?
C9_9 C12_9 C17_9 C16_9 177.9(9) . . . . ?
C15_9 C16_9 C17_9 C12_9 1.5(17) . . . . ?
C20_9 O19_9 C18_9 N10_9 -131.9(8) . . . . ?
C20_9 O19_9 C18_9 C22_9 -7.9(10) . . . . ?
C6_9 N10_9 C18_9 O19_9 73.8(10) . . . . ?
C9_9 N10_9 C18_9 O19_9 -101.7(9) . . . . ?
C6_9 N10_9 C18_9 C22_9 -47.4(11) . . . . ?
C9_9 N10_9 C18_9 C22_9 137.1(8) . . . . ?
C18_9 O19_9 C20_9 C21_9 -6.4(11) . . . . ?
C18_9 O19_9 C20_9 C28_9 113.5(10) . . . . ?
C24_9 O25_9 C21_9 C20_9 145.9(8) . . . . ?
C24_9 O25_9 C21_9 C22_9 33.3(10) . . . . ?
O19_9 C20_9 C21_9 O25_9 -91.8(9) . . . . ?
C28_9 C20_9 C21_9 O25_9 147.3(8) . . . . ?
O19_9 C20_9 C21_9 C22_9 18.0(11) . . . . ?
C28_9 C20_9 C21_9 C22_9 -102.9(9) . . . . ?
C24_9 O23_9 C22_9 C21_9 2.2(10) . . . . ?
C24_9 O23_9 C22_9 C18_9 -107.9(8) . . . . ?
O25_9 C21_9 C22_9 O23_9 -22.2(10) . . . . ?
C20_9 C21_9 C22_9 O23_9 -137.7(8) . . . . ?
O25_9 C21_9 C22_9 C18_9 93.8(8) . . . . ?
C20_9 C21_9 C22_9 C18_9 -21.6(10) . . . . ?
O19_9 C18_9 C22_9 O23_9 130.6(7) . . . . ?
N10_9 C18_9 C22_9 O23_9 -108.6(8) . . . . ?
O19_9 C18_9 C22_9 C21_9 18.4(8) . . . . ?
N10_9 C18_9 C22_9 C21_9 139.1(7) . . . . ?
C22_9 O23_9 C24_9 O25_9 17.9(11) . . . . ?
C22_9 O23_9 C24_9 C27_9 136.3(10) . . . . ?
C22_9 O23_9 C24_9 C26_9 -99.6(11) . . . . ?
C21_9 O25_9 C24_9 O23_9 -33.1(11) . . . . ?
C21_9 O25_9 C24_9 C27_9 -150.7(10) . . . . ?
C21_9 O25_9 C24_9 C26_9 83.7(10) . . . . ?
Si30_9 O29_9 C28_9 C20_9 169.0(10) . . . . ?
O19_9 C20_9 C28_9 O29_9 -178.9(10) . . . . ?
C21_9 C20_9 C28_9 O29_9 -60.9(12) . . . . ?
O29_9 Si30_9 C33_9 C36_9 177.4(11) . . . . ?
C32_9 Si30_9 C33_9 C36_9 57.8(14) . . . . ?
C31_9 Si30_9 C33_9 C36_9 -66.3(15) . . . . ?
O29_9 Si30_9 C33_9 C35_9 54(2) . . . . ?
C32_9 Si30_9 C33_9 C35_9 -66(2) . . . . ?
C31_9 Si30_9 C33_9 C35_9 170(2) . . . . ?
O29_9 Si30_9 C33_9 C34_9 -62.6(13) . . . . ?
C32_9 Si30_9 C33_9 C34_9 177.8(14) . . . . ?
C31_9 Si30_9 C33_9 C34_9 53.8(16) . . . . ?
K3 O1_10 C2_10 N3_10 41.0(9) . . . . ?
K3 O1_10 C2_10 C7_10 -141.1(6) . . . . ?
C4_10 N3_10 C2_10 O1_10 178.9(7) . . . . ?
C4_10 N3_10 C2_10 C7_10 0.7(10) . . . . ?
C6_10 N5_10 C4_10 N11_10 -179.8(7) . . . . ?
C6_10 N5_10 C4_10 N3_10 1.1(10) . . . . ?
C2_10 N3_10 C4_10 N11_10 179.2(7) . . . . ?
C2_10 N3_10 C4_10 N5_10 -1.8(11) . . . . ?
C4_10 N5_10 C6_10 N10_10 178.8(7) . . . . ?
C4_10 N5_10 C6_10 C7_10 0.3(11) . . . . ?
C9_10 N10_10 C6_10 N5_10 179.8(7) . . . . ?
C18_10 N10_10 C6_10 N5_10 0.5(13) . . . . ?
C9_10 N10_10 C6_10 C7_10 -1.5(8) . . . . ?
C18_10 N10_10 C6_10 C7_10 179.2(7) . . . . ?
N5_10 C6_10 C7_10 N8_10 179.5(7) . . . . ?
N10_10 C6_10 C7_10 N8_10 0.8(8) . . . . ?
N5_10 C6_10 C7_10 C2_10 -1.3(12) . . . . ?
N10_10 C6_10 C7_10 C2_10 -180.0(6) . . . . ?
C9_10 N8_10 C7_10 C6_10 0.3(8) . . . . ?
C9_10 N8_10 C7_10 C2_10 -178.8(8) . . . . ?
O1_10 C2_10 C7_10 C6_10 -177.3(7) . . . . ?
N3_10 C2_10 C7_10 C6_10 0.7(10) . . . . ?
O1_10 C2_10 C7_10 N8_10 1.7(13) . . . . ?
N3_10 C2_10 C7_10 N8_10 179.7(7) . . . . ?
C7_10 N8_10 C9_10 N10_10 -1.3(8) . . . . ?
C7_10 N8_10 C9_10 C12_10 176.4(7) . . . . ?
C6_10 N10_10 C9_10 N8_10 1.8(8) . . . . ?
C18_10 N10_10 C9_10 N8_10 -178.9(7) . . . . ?
C6_10 N10_10 C9_10 C12_10 -175.9(7) . . . . ?
C18_10 N10_10 C9_10 C12_10 3.4(12) . . . . ?
N8_10 C9_10 C12_10 C13_10 40.1(11) . . . . ?
N10_10 C9_10 C12_10 C13_10 -142.5(7) . . . . ?
N8_10 C9_10 C12_10 C17_10 -134.9(8) . . . . ?
N10_10 C9_10 C12_10 C17_10 42.5(11) . . . . ?
C17_10 C12_10 C13_10 C14_10 -0.7(11) . . . . ?
C9_10 C12_10 C13_10 C14_10 -175.9(7) . . . . ?
C12_10 C13_10 C14_10 C15_10 -0.6(11) . . . . ?
C13_10 C14_10 C15_10 C16_10 1.6(13) . . . . ?
C14_10 C15_10 C16_10 C17_10 -1.3(13) . . . . ?
C15_10 C16_10 C17_10 C12_10 -0.1(13) . . . . ?
C13_10 C12_10 C17_10 C16_10 1.0(12) . . . . ?
C9_10 C12_10 C17_10 C16_10 176.0(8) . . . . ?
C20_10 O19_10 C18_10 N10_10 -126.3(7) . . . . ?
C20_10 O19_10 C18_10 C22_10 -0.9(9) . . . . ?
C6_10 N10_10 C18_10 O19_10 80.3(9) . . . . ?
C9_10 N10_10 C18_10 O19_10 -98.9(8) . . . . ?
C6_10 N10_10 C18_10 C22_10 -40.9(11) . . . . ?
C9_10 N10_10 C18_10 C22_10 140.0(7) . . . . ?
C18_10 O19_10 C20_10 C28_10 114.5(9) . . . . ?
C18_10 O19_10 C20_10 C21_10 -5.4(11) . . . . ?
C24_10 O25_10 C21_10 C20_10 101.0(16) . . . . ?
C24_10 O25_10 C21_10 C22_10 -23(2) . . . . ?
O19_10 C20_10 C21_10 O25_10 -112.5(11) . . . . ?
C28_10 C20_10 C21_10 O25_10 129.7(12) . . . . ?
O19_10 C20_10 C21_10 C22_10 9.5(13) . . . . ?
C28_10 C20_10 C21_10 C22_10 -108.4(10) . . . . ?
C24_10 O23_10 C22_10 C21_10 14.5(9) . . . . ?
C24_10 O23_10 C22_10 C18_10 -99.2(8) . . . . ?
O25_10 C21_10 C22_10 O23_10 3.6(15) . . . . ?
C20_10 C21_10 C22_10 O23_10 -129.2(10) . . . . ?
O25_10 C21_10 C22_10 C18_10 122.8(13) . . . . ?
C20_10 C21_10 C22_10 C18_10 -9.9(12) . . . . ?
O19_10 C18_10 C22_10 O23_10 121.8(8) . . . . ?
N10_10 C18_10 C22_10 O23_10 -116.2(8) . . . . ?
O19_10 C18_10 C22_10 C21_10 6.6(10) . . . . ?
N10_10 C18_10 C22_10 C21_10 128.7(9) . . . . ?
C21_10 O25_10 C24_10 C27_10 -86(2) . . . . ?
C21_10 O25_10 C24_10 O23_10 32(2) . . . . ?
C21_10 O25_10 C24_10 C26_10 136.0(17) . . . . ?
C22_10 O23_10 C24_10 O25_10 -26.5(12) . . . . ?
C22_10 O23_10 C24_10 C27_10 99(2) . . . . ?
C22_10 O23_10 C24_10 C26_10 -131.9(12) . . . . ?
O19_10 C20_10 C28_10 O29_10^b -171.8(13) . . . . ?
C21_10 C20_10 C28_10 O29_10^b -56.4(15) . . . . ?
O19_10 C20_10 C28_10 O29_10^a 162.5(10) . . . . ?
C21_10 C20_10 C28_10 O29_10^a -82.0(12) . . . . ?
O19_10 C20_10 C28_10 O29_10^c -177.5(16) . . . . ?
C21_10 C20_10 C28_10 O29_10^c -62.1(17) . . . . ?
C20_10 C28_10 O29_10^a Si30_10^a 166.0(15) . . . . ?
C33_10^a Si30_10^a O29_10^a C28_10 -51(2) . . . . ?
C32_10^a Si30_10^a O29_10^a C28_10 76(2) . . . . ?
C31_10^a Si30_10^a O29_10^a C28_10 -166.9(19) . . . . ?
O29_10^a Si30_10^a C33_10^a C36_10^a -177.7(18) . . . . ?
C32_10^a Si30_10^a C33_10^a C36_10^a 60(2) . . . . ?
C31_10^a Si30_10^a C33_10^a C36_10^a -65(2) . . . . ?
O29_10^a Si30_10^a C33_10^a C35_10^a 63(2) . . . . ?
C32_10^a Si30_10^a C33_10^a C35_10^a -60.2(19) . . . . ?
C31_10^a Si30_10^a C33_10^a C35_10^a 175.2(18) . . . . ?
O29_10^a Si30_10^a C33_10^a C34_10^a -41.5(19) . . . . ?
C32_10^a Si30_10^a C33_10^a C34_10^a -164.2(16) . . . . ?
C31_10^a Si30_10^a C33_10^a C34_10^a 71.1(17) . . . . ?
C20_10 C28_10 O29_10^b Si30_10^b 167.8(18) . . . . ?
C31_10^b Si30_10^b O29_10^b C28_10 79(3) . . . . ?
C33_10^b Si30_10^b O29_10^b C28_10 -162(2) . . . . ?
C32_10^b Si30_10^b O29_10^b C28_10 -38(3) . . . . ?
O29_10^b Si30_10^b C33_10^b C34_10^b -55.6(17) . . . . ?
C31_10^b Si30_10^b C33_10^b C34_10^b 58.8(17) . . . . ?
C32_10^b Si30_10^b C33_10^b C34_10^b 175.8(15) . . . . ?
O29_10^b Si30_10^b C33_10^b C36_10^b -177.0(14) . . . . ?
C31_10^b Si30_10^b C33_10^b C36_10^b -62.6(15) . . . . ?
C32_10^b Si30_10^b C33_10^b C36_10^b 54.4(16) . . . . ?
O29_10^b Si30_10^b C33_10^b C35_10^b 64.6(14) . . . . ?
C31_10^b Si30_10^b C33_10^b C35_10^b 179.0(14) . . . . ?
C32_10^b Si30_10^b C33_10^b C35_10^b -64.1(15) . . . . ?
C20_10 C28_10 O29_10^c Si30_10^c 134(3) . . . . ?
C31_10^c Si30_10^c O29_10^c C28_10 -68(4) . . . . ?
C33_10^c Si30_10^c O29_10^c C28_10 55(4) . . . . ?
C32_10^c Si30_10^c O29_10^c C28_10 173(3) . . . . ?
O29_10^c Si30_10^c C33_10^c C34_10^c -60(3) . . . . ?
C31_10^c Si30_10^c C33_10^c C34_10^c 62(3) . . . . ?
C32_10^c Si30_10^c C33_10^c C34_10^c -172(2) . . . . ?
O29_10^c Si30_10^c C33_10^c C36_10^c 175(2) . . . . ?
C31_10^c Si30_10^c C33_10^c C36_10^c -63(3) . . . . ?
C32_10^c Si30_10^c C33_10^c C36_10^c 62(3) . . . . ?
O29_10^c Si30_10^c C33_10^c C35_10^c 51(3) . . . . ?
C31_10^c Si30_10^c C33_10^c C35_10^c 173(2) . . . . ?
C32_10^c Si30_10^c C33_10^c C35_10^c -61(3) . . . . ?
C32_11 Si30_11 O29_11 C28_11 32.0(6) . . . . ?
C31_11 Si30_11 O29_11 C28_11 150.8(5) . . . . ?
C33_11 Si30_11 O29_11 C28_11 -89.5(5) . . . . ?
K3 O1_11 C2_11 N3_11 33.6(9) . . . . ?
K3 O1_11 C2_11 C7_11 -147.8(6) . . . . ?
C4_11 N3_11 C2_11 O1_11 177.6(6) . . . . ?
C4_11 N3_11 C2_11 C7_11 -1.2(9) . . . . ?
C6_11 N5_11 C4_11 N11_11 -179.3(6) . . . . ?
C6_11 N5_11 C4_11 N3_11 1.8(9) . . . . ?
C2_11 N3_11 C4_11 N11_11 179.6(6) . . . . ?
C2_11 N3_11 C4_11 N5_11 -1.5(10) . . . . ?
C4_11 N5_11 C6_11 C7_11 0.8(10) . . . . ?
C4_11 N5_11 C6_11 N10_11 -178.5(6) . . . . ?
C9_11 N10_11 C6_11 N5_11 -178.8(6) . . . . ?
C18_11 N10_11 C6_11 N5_11 4.2(11) . . . . ?
C9_11 N10_11 C6_11 C7_11 1.7(7) . . . . ?
C18_11 N10_11 C6_11 C7_11 -175.3(6) . . . . ?
N5_11 C6_11 C7_11 N8_11 178.4(6) . . . . ?
N10_11 C6_11 C7_11 N8_11 -2.1(8) . . . . ?
N5_11 C6_11 C7_11 C2_11 -3.7(11) . . . . ?
N10_11 C6_11 C7_11 C2_11 175.7(6) . . . . ?
C9_11 N8_11 C7_11 C6_11 1.6(8) . . . . ?
C9_11 N8_11 C7_11 C2_11 -175.9(7) . . . . ?
O1_11 C2_11 C7_11 C6_11 -175.2(7) . . . . ?
N3_11 C2_11 C7_11 C6_11 3.5(9) . . . . ?
O1_11 C2_11 C7_11 N8_11 2.2(13) . . . . ?
N3_11 C2_11 C7_11 N8_11 -179.1(7) . . . . ?
C7_11 N8_11 C9_11 N10_11 -0.5(8) . . . . ?
C7_11 N8_11 C9_11 C12_11 -177.3(7) . . . . ?
C6_11 N10_11 C9_11 N8_11 -0.8(8) . . . . ?
C18_11 N10_11 C9_11 N8_11 176.3(6) . . . . ?
C6_11 N10_11 C9_11 C12_11 175.9(7) . . . . ?
C18_11 N10_11 C9_11 C12_11 -7.0(11) . . . . ?
N8_11 C9_11 C12_11 C13_11 42.0(11) . . . . ?
N10_11 C9_11 C12_11 C13_11 -134.4(8) . . . . ?
N8_11 C9_11 C12_11 C17_11 -137.0(8) . . . . ?
N10_11 C9_11 C12_11 C17_11 46.7(11) . . . . ?
C17_11 C12_11 C13_11 C14_11 -1.9(12) . . . . ?
C9_11 C12_11 C13_11 C14_11 179.1(9) . . . . ?
C12_11 C13_11 C14_11 C15_11 0.0(16) . . . . ?
C13_11 C14_11 C15_11 C16_11 2(2) . . . . ?
C14_11 C15_11 C16_11 C17_11 -2(2) . . . . ?
C15_11 C16_11 C17_11 C12_11 0.4(16) . . . . ?
C13_11 C12_11 C17_11 C16_11 1.7(13) . . . . ?
C9_11 C12_11 C17_11 C16_11 -179.4(8) . . . . ?
C20_11 O19_11 C18_11 N10_11 -97.3(6) . . . . ?
C20_11 O19_11 C18_11 C22_11 26.8(5) . . . . ?
C6_11 N10_11 C18_11 O19_11 87.6(8) . . . . ?
C9_11 N10_11 C18_11 O19_11 -88.8(8) . . . . ?
C6_11 N10_11 C18_11 C22_11 -32.5(9) . . . . ?
C9_11 N10_11 C18_11 C22_11 151.0(6) . . . . ?
C18_11 O19_11 C20_11 C28_11 103.2(5) . . . . ?
C18_11 O19_11 C20_11 C21_11 -22.0(5) . . . . ?
C24_11 O25_11 C21_11 C22_11 10.2(6) . . . . ?
C24_11 O25_11 C21_11 C20_11 123.5(6) . . . . ?
O19_11 C20_11 C21_11 O25_11 -104.9(5) . . . . ?
C28_11 C20_11 C21_11 O25_11 132.1(6) . . . . ?
O19_11 C20_11 C21_11 C22_11 8.3(5) . . . . ?
C28_11 C20_11 C21_11 C22_11 -114.7(6) . . . . ?
C24_11 O23_11 C22_11 C18_11 -139.3(5) . . . . ?
C24_11 O23_11 C22_11 C21_11 -27.5(6) . . . . ?
O19_11 C18_11 C22_11 O23_11 90.3(5) . . . . ?
N10_11 C18_11 C22_11 O23_11 -147.0(5) . . . . ?
O19_11 C18_11 C22_11 C21_11 -20.1(5) . . . . ?
N10_11 C18_11 C22_11 C21_11 102.5(6) . . . . ?
O25_11 C21_11 C22_11 O23_11 10.4(6) . . . . ?
C20_11 C21_11 C22_11 O23_11 -106.0(5) . . . . ?
O25_11 C21_11 C22_11 C18_11 123.1(5) . . . . ?
C20_11 C21_11 C22_11 C18_11 6.7(5) . . . . ?
C22_11 O23_11 C24_11 O25_11 34.5(6) . . . . ?
C22_11 O23_11 C24_11 C26_11 150.6(5) . . . . ?
C22_11 O23_11 C24_11 C27_11 -83.6(6) . . . . ?
C21_11 O25_11 C24_11 O23_11 -27.2(6) . . . . ?
C21_11 O25_11 C24_11 C26_11 -142.6(6) . . . . ?
C21_11 O25_11 C24_11 C27_11 92.1(6) . . . . ?
Si30_11 O29_11 C28_11 C20_11 144.3(5) . . . . ?
O19_11 C20_11 C28_11 O29_11 73.3(7) . . . . ?
C21_11 C20_11 C28_11 O29_11 -167.3(6) . . . . ?
O29_11 Si30_11 C33_11 C36_11 178.0(8) . . . . ?
C32_11 Si30_11 C33_11 C36_11 57.1(9) . . . . ?
C31_11 Si30_11 C33_11 C36_11 -65.4(8) . . . . ?
O29_11 Si30_11 C33_11 C34_11 -62.3(6) . . . . ?
C32_11 Si30_11 C33_11 C34_11 176.8(6) . . . . ?
C31_11 Si30_11 C33_11 C34_11 54.2(6) . . . . ?
O29_11 Si30_11 C33_11 C35_11 56.9(8) . . . . ?
C32_11 Si30_11 C33_11 C35_11 -64.0(9) . . . . ?
C31_11 Si30_11 C33_11 C35_11 173.5(8) . . . . ?
K3 O1_12 C2_12 N3_12 33.5(9) . . . . ?
K3 O1_12 C2_12 C7_12 -143.7(5) . . . . ?
C4_12 N3_12 C2_12 O1_12 -179.3(6) . . . . ?
C4_12 N3_12 C2_12 C7_12 -1.7(9) . . . . ?
C6_12 N5_12 C4_12 N11_12 -179.8(6) . . . . ?
C6_12 N5_12 C4_12 N3_12 1.0(9) . . . . ?
C2_12 N3_12 C4_12 N11_12 -179.1(6) . . . . ?
C2_12 N3_12 C4_12 N5_12 0.1(10) . . . . ?
C4_12 N5_12 C6_12 N10_12 178.6(6) . . . . ?
C4_12 N5_12 C6_12 C7_12 -0.4(9) . . . . ?
C9_12 N10_12 C6_12 N5_12 179.9(6) . . . . ?
C18_12 N10_12 C6_12 N5_12 -2.5(10) . . . . ?
C9_12 N10_12 C6_12 C7_12 -0.9(6) . . . . ?
C18_12 N10_12 C6_12 C7_12 176.7(5) . . . . ?
N5_12 C6_12 C7_12 N8_12 178.9(6) . . . . ?
N10_12 C6_12 C7_12 N8_12 -0.3(7) . . . . ?
N5_12 C6_12 C7_12 C2_12 -1.3(10) . . . . ?
N10_12 C6_12 C7_12 C2_12 179.6(5) . . . . ?
C9_12 N8_12 C7_12 C6_12 1.4(7) . . . . ?
C9_12 N8_12 C7_12 C2_12 -178.4(6) . . . . ?
O1_12 C2_12 C7_12 C6_12 179.5(6) . . . . ?
N3_12 C2_12 C7_12 C6_12 2.1(8) . . . . ?
O1_12 C2_12 C7_12 N8_12 -0.7(11) . . . . ?
N3_12 C2_12 C7_12 N8_12 -178.1(6) . . . . ?
C7_12 N8_12 C9_12 N10_12 -2.0(6) . . . . ?
C7_12 N8_12 C9_12 C12_12 -178.1(5) . . . . ?
C6_12 N10_12 C9_12 N8_12 1.9(7) . . . . ?
C18_12 N10_12 C9_12 N8_12 -175.9(5) . . . . ?
C6_12 N10_12 C9_12 C12_12 177.9(6) . . . . ?
C18_12 N10_12 C9_12 C12_12 0.1(9) . . . . ?
N8_12 C9_12 C12_12 C13_12 39.2(8) . . . . ?
N10_12 C9_12 C12_12 C13_12 -136.4(6) . . . . ?
N8_12 C9_12 C12_12 C17_12 -138.6(6) . . . . ?
N10_12 C9_12 C12_12 C17_12 45.8(8) . . . . ?
C17_12 C12_12 C13_12 C14_12 -1.2(8) . . . . ?
C9_12 C12_12 C13_12 C14_12 -178.9(5) . . . . ?
C12_12 C13_12 C14_12 C15_12 1.0(9) . . . . ?
C13_12 C14_12 C15_12 C16_12 0.4(11) . . . . ?
C14_12 C15_12 C16_12 C17_12 -1.6(11) . . . . ?
C15_12 C16_12 C17_12 C12_12 1.4(10) . . . . ?
C13_12 C12_12 C17_12 C16_12 -0.1(9) . . . . ?
C9_12 C12_12 C17_12 C16_12 177.7(6) . . . . ?
C20_12 O19_12 C18_12 N10_12 -104.4(5) . . . . ?
C20_12 O19_12 C18_12 C22_12 20.8(6) . . . . ?
C6_12 N10_12 C18_12 O19_12 94.5(7) . . . . ?
C9_12 N10_12 C18_12 O19_12 -88.3(6) . . . . ?
C6_12 N10_12 C18_12 C22_12 -26.6(8) . . . . ?
C9_12 N10_12 C18_12 C22_12 150.6(5) . . . . ?
C18_12 O19_12 C20_12 C28_12 97.4(6) . . . . ?
C18_12 O19_12 C20_12 C21_12 -25.9(6) . . . . ?
C24_12 O25_12 C21_12 C20_12 137.7(5) . . . . ?
C24_12 O25_12 C21_12 C22_12 26.6(6) . . . . ?
O19_12 C20_12 C21_12 O25_12 -91.0(5) . . . . ?
C28_12 C20_12 C21_12 O25_12 145.3(6) . . . . ?
O19_12 C20_12 C21_12 C22_12 19.6(6) . . . . ?
C28_12 C20_12 C21_12 C22_12 -104.1(6) . . . . ?
C24_12 O23_12 C22_12 C21_12 -15.2(6) . . . . ?
C24_12 O23_12 C22_12 C18_12 -127.0(5) . . . . ?
O25_12 C21_12 C22_12 O23_12 -6.9(6) . . . . ?
C20_12 C21_12 C22_12 O23_12 -122.3(5) . . . . ?
O25_12 C21_12 C22_12 C18_12 107.9(5) . . . . ?
C20_12 C21_12 C22_12 C18_12 -7.5(5) . . . . ?
O19_12 C18_12 C22_12 O23_12 104.6(5) . . . . ?
N10_12 C18_12 C22_12 O23_12 -131.2(5) . . . . ?
O19_12 C18_12 C22_12 C21_12 -6.9(5) . . . . ?
N10_12 C18_12 C22_12 C21_12 117.3(5) . . . . ?
C21_12 O25_12 C24_12 O23_12 -36.6(5) . . . . ?
C21_12 O25_12 C24_12 C26_12 -152.8(5) . . . . ?
C21_12 O25_12 C24_12 C27_12 82.2(6) . . . . ?
C22_12 O23_12 C24_12 O25_12 32.0(5) . . . . ?
C22_12 O23_12 C24_12 C26_12 147.4(5) . . . . ?
C22_12 O23_12 C24_12 C27_12 -88.0(6) . . . . ?
O19_12 C20_12 C28_12 O29_12^b 57(2) . . . . ?
C21_12 C20_12 C28_12 O29_12^b 178(2) . . . . ?
O19_12 C20_12 C28_12 O29_12^a 54.9(9) . . . . ?
C21_12 C20_12 C28_12 O29_12^a 174.9(8) . . . . ?
C20_12 C28_12 O29_12^a Si30_12^a -162.0(10) . . . . ?
C28_12 O29_12^a Si30_12^a C31_12^a 15.7(17) . . . . ?
C28_12 O29_12^a Si30_12^a C33_12^a 136.6(12) . . . . ?
C28_12 O29_12^a Si30_12^a C32_12^a -105.1(14) . . . . ?
O29_12^a Si30_12^a C33_12^a C34_12^a -62.9(12) . . . . ?
C31_12^a Si30_12^a C33_12^a C34_12^a 59.2(13) . . . . ?
C32_12^a Si30_12^a C33_12^a C34_12^a -179.0(12) . . . . ?
O29_12^a Si30_12^a C33_12^a C36_12^a 179.1(10) . . . . ?
C31_12^a Si30_12^a C33_12^a C36_12^a -58.9(12) . . . . ?
C32_12^a Si30_12^a C33_12^a C36_12^a 62.9(12) . . . . ?
O29_12^a Si30_12^a C33_12^a C35_12^a 58.4(13) . . . . ?
C31_12^a Si30_12^a C33_12^a C35_12^a -179.5(12) . . . . ?
C32_12^a Si30_12^a C33_12^a C35_12^a -57.7(14) . . . . ?
C20_12 C28_12 O29_12^b Si30_12^b -134(5) . . . . ?
C28_12 O29_12^b Si30_12^b C32_12^b 57(6) . . . . ?
C28_12 O29_12^b Si30_12^b C31_12^b -167(5) . . . . ?
C28_12 O29_12^b Si30_12^b C33_12^b -56(6) . . . . ?
C31_13 Si30_13 O29_13 C28_13 95.1(9) . . . . ?
C33_13 Si30_13 O29_13 C28_13 -140.6(6) . . . . ?
C32_13 Si30_13 O29_13 C28_13 -25.6(9) . . . . ?
K3 O1_13 C2_13 N3_13 42.4(9) . . . . ?
K3 O1_13 C2_13 C7_13 -137.3(5) . . . . ?
C4_13 N3_13 C2_13 O1_13 177.5(6) . . . . ?
C4_13 N3_13 C2_13 C7_13 -2.7(9) . . . . ?
C4_13 N3_13 C2_13 K3 -159.7(6) . . . . ?
C6_13 N5_13 C4_13 N11_13 -178.1(6) . . . . ?
C6_13 N5_13 C4_13 N3_13 0.7(9) . . . . ?
C2_13 N3_13 C4_13 N5_13 0.5(10) . . . . ?
C2_13 N3_13 C4_13 N11_13 179.3(6) . . . . ?
C4_13 N5_13 C6_13 C7_13 0.7(9) . . . . ?
C4_13 N5_13 C6_13 N10_13 -179.8(6) . . . . ?
C9_13 N10_13 C6_13 N5_13 179.1(6) . . . . ?
C18_13 N10_13 C6_13 N5_13 -0.9(9) . . . . ?
C9_13 N10_13 C6_13 C7_13 -1.3(6) . . . . ?
C18_13 N10_13 C6_13 C7_13 178.7(5) . . . . ?
N5_13 C6_13 C7_13 N8_13 -179.8(6) . . . . ?
N10_13 C6_13 C7_13 N8_13 0.6(7) . . . . ?
N5_13 C6_13 C7_13 C2_13 -3.2(10) . . . . ?
N10_13 C6_13 C7_13 C2_13 177.2(5) . . . . ?
C9_13 N8_13 C7_13 C6_13 0.4(7) . . . . ?
C9_13 N8_13 C7_13 C2_13 -175.8(6) . . . . ?
O1_13 C2_13 C7_13 C6_13 -176.4(7) . . . . ?
N3_13 C2_13 C7_13 C6_13 3.9(8) . . . . ?
K3 C2_13 C7_13 C6_13 139.0(6) . . . . ?
O1_13 C2_13 C7_13 N8_13 -0.6(12) . . . . ?
N3_13 C2_13 C7_13 N8_13 179.7(6) . . . . ?
K3 C2_13 C7_13 N8_13 -45.1(11) . . . . ?
C7_13 N8_13 C9_13 N10_13 -1.3(7) . . . . ?
C7_13 N8_13 C9_13 C12_13 176.8(5) . . . . ?
C6_13 N10_13 C9_13 N8_13 1.7(7) . . . . ?
C18_13 N10_13 C9_13 N8_13 -178.3(5) . . . . ?
C6_13 N10_13 C9_13 C12_13 -176.2(5) . . . . ?
C18_13 N10_13 C9_13 C12_13 3.8(9) . . . . ?
N8_13 C9_13 C12_13 C17_13 -133.3(6) . . . . ?
N10_13 C9_13 C12_13 C17_13 44.5(8) . . . . ?
N8_13 C9_13 C12_13 C13_13 39.4(8) . . . . ?
N10_13 C9_13 C12_13 C13_13 -142.8(6) . . . . ?
C17_13 C12_13 C13_13 C14_13 0.4(8) . . . . ?
C9_13 C12_13 C13_13 C14_13 -172.4(5) . . . . ?
C12_13 C13_13 C14_13 C15_13 -0.5(8) . . . . ?
C13_13 C14_13 C15_13 C16_13 0.3(9) . . . . ?
C14_13 C15_13 C16_13 C17_13 -0.2(10) . . . . ?
C13_13 C12_13 C17_13 C16_13 -0.3(9) . . . . ?
C9_13 C12_13 C17_13 C16_13 172.3(5) . . . . ?
C15_13 C16_13 C17_13 C12_13 0.1(10) . . . . ?
C20_13 O19_13 C18_13 N10_13 -105.5(6) . . . . ?
C20_13 O19_13 C18_13 C22_13 19.6(7) . . . . ?
C6_13 N10_13 C18_13 O19_13 88.0(7) . . . . ?
C9_13 N10_13 C18_13 O19_13 -92.0(7) . . . . ?
C6_13 N10_13 C18_13 C22_13 -33.3(8) . . . . ?
C9_13 N10_13 C18_13 C22_13 146.7(6) . . . . ?
C18_13 O19_13 C20_13 C28_13 108.1(6) . . . . ?
C18_13 O19_13 C20_13 C21_13 -16.3(7) . . . . ?
C24_13 O25_13 C21_13 C22_13 -19.4(6) . . . . ?
C24_13 O25_13 C21_13 C20_13 95.4(6) . . . . ?
O19_13 C20_13 C21_13 O25_13 -107.8(6) . . . . ?
C28_13 C20_13 C21_13 O25_13 130.5(6) . . . . ?
O19_13 C20_13 C21_13 C22_13 5.9(6) . . . . ?
C28_13 C20_13 C21_13 C22_13 -115.8(6) . . . . ?
C24_13 O23_13 C22_13 C21_13 8.7(7) . . . . ?
C24_13 O23_13 C22_13 C18_13 -106.9(6) . . . . ?
O25_13 C21_13 C22_13 O23_13 6.3(6) . . . . ?
C20_13 C21_13 C22_13 O23_13 -115.2(6) . . . . ?
O25_13 C21_13 C22_13 C18_13 126.6(5) . . . . ?
C20_13 C21_13 C22_13 C18_13 5.0(6) . . . . ?
O19_13 C18_13 C22_13 O23_13 101.0(6) . . . . ?
N10_13 C18_13 C22_13 O23_13 -134.4(6) . . . . ?
O19_13 C18_13 C22_13 C21_13 -14.6(6) . . . . ?
N10_13 C18_13 C22_13 C21_13 110.0(5) . . . . ?
C21_13 O25_13 C24_13 O23_13 25.1(7) . . . . ?
C21_13 O25_13 C24_13 C26_13 141.2(6) . . . . ?
C21_13 O25_13 C24_13 C27_13 -93.1(6) . . . . ?
C22_13 O23_13 C24_13 O25_13 -20.5(7) . . . . ?
C22_13 O23_13 C24_13 C26_13 -139.6(6) . . . . ?
C22_13 O23_13 C24_13 C27_13 99.9(7) . . . . ?
Si30_13 O29_13 C28_13 C20_13 171.4(5) . . . . ?
O19_13 C20_13 C28_13 O29_13 177.7(5) . . . . ?
C21_13 C20_13 C28_13 O29_13 -63.0(7) . . . . ?
O29_13 Si30_13 C33_13 C34_13 -61.4(9) . . . . ?
C31_13 Si30_13 C33_13 C34_13 59.8(11) . . . . ?
C32_13 Si30_13 C33_13 C34_13 179.3(9) . . . . ?
O29_13 Si30_13 C33_13 C36_13 64.9(10) . . . . ?
C31_13 Si30_13 C33_13 C36_13 -173.9(10) . . . . ?
C32_13 Si30_13 C33_13 C36_13 -54.4(11) . . . . ?
O29_13 Si30_13 C33_13 C35_13 -176.8(8) . . . . ?
C31_13 Si30_13 C33_13 C35_13 -55.6(11) . . . . ?
C32_13 Si30_13 C33_13 C35_13 64.0(10) . . . . ?
K3 O1_14 C2_14 N3_14 40.6(9) . . . . ?
K3 O1_14 C2_14 C7_14 -141.0(6) . . . . ?
C4_14 N3_14 C2_14 O1_14 179.5(7) . . . . ?
C4_14 N3_14 C2_14 C7_14 0.9(10) . . . . ?
C4_14 N3_14 C2_14 K3 -158.1(7) . . . . ?
C6_14 N5_14 C4_14 N11_14 179.3(8) . . . . ?
C6_14 N5_14 C4_14 N3_14 -1.0(12) . . . . ?
C2_14 N3_14 C4_14 N5_14 -0.2(13) . . . . ?
C2_14 N3_14 C4_14 N11_14 179.5(7) . . . . ?
C4_14 N5_14 C6_14 C7_14 1.7(13) . . . . ?
C4_14 N5_14 C6_14 N10_14 179.0(9) . . . . ?
N5_14 C6_14 C7_14 N8_14 178.0(8) . . . . ?
N10_14 C6_14 C7_14 N8_14 0.2(10) . . . . ?
N5_14 C6_14 C7_14 C2_14 -1.1(14) . . . . ?
N10_14 C6_14 C7_14 C2_14 -178.8(7) . . . . ?
O1_14 C2_14 C7_14 C6_14 -178.8(8) . . . . ?
N3_14 C2_14 C7_14 C6_14 -0.3(11) . . . . ?
K3 C2_14 C7_14 C6_14 136.2(8) . . . . ?
O1_14 C2_14 C7_14 N8_14 2.3(14) . . . . ?
N3_14 C2_14 C7_14 N8_14 -179.2(7) . . . . ?
K3 C2_14 C7_14 N8_14 -42.6(16) . . . . ?
C6_14 C7_14 N8_14 C9_14 1.5(10) . . . . ?
C2_14 C7_14 N8_14 C9_14 -179.6(8) . . . . ?
C7_14 N8_14 C9_14 N10_14 -2.6(10) . . . . ?
C7_14 N8_14 C9_14 C12_14 175.6(8) . . . . ?
N8_14 C9_14 N10_14 C6_14 2.8(11) . . . . ?
C12_14 C9_14 N10_14 C6_14 -175.3(9) . . . . ?
N8_14 C9_14 N10_14 C18_14 -174.8(8) . . . . ?
C12_14 C9_14 N10_14 C18_14 7.0(15) . . . . ?
C7_14 C6_14 N10_14 C9_14 -1.7(10) . . . . ?
N5_14 C6_14 N10_14 C9_14 -179.6(9) . . . . ?
C7_14 C6_14 N10_14 C18_14 175.9(8) . . . . ?
N5_14 C6_14 N10_14 C18_14 -2.0(15) . . . . ?
N8_14 C9_14 C12_14 C13_14 51.1(13) . . . . ?
N10_14 C9_14 C12_14 C13_14 -131.0(9) . . . . ?
N8_14 C9_14 C12_14 C17_14 -127.0(11) . . . . ?
N10_14 C9_14 C12_14 C17_14 51.0(15) . . . . ?
C17_14 C12_14 C13_14 C14_14 1.9(13) . . . . ?
C9_14 C12_14 C13_14 C14_14 -176.2(8) . . . . ?
C12_14 C13_14 C14_14 C15_14 0.3(11) . . . . ?
C13_14 C14_14 C15_14 C16_14 -2.5(14) . . . . ?
C14_14 C15_14 C16_14 C17_14 2.3(19) . . . . ?
C15_14 C16_14 C17_14 C12_14 0(2) . . . . ?
C13_14 C12_14 C17_14 C16_14 -2.0(19) . . . . ?
C9_14 C12_14 C17_14 C16_14 176.1(12) . . . . ?
C20_14 O19_14 C18_14 N10_14 -128.4(7) . . . . ?
C20_14 O19_14 C18_14 C22_14 -3.4(9) . . . . ?
C9_14 N10_14 C18_14 O19_14 -99.3(10) . . . . ?
C6_14 N10_14 C18_14 O19_14 83.5(11) . . . . ?
C9_14 N10_14 C18_14 C22_14 139.0(9) . . . . ?
C6_14 N10_14 C18_14 C22_14 -38.2(13) . . . . ?
C18_14 O19_14 C20_14 C21_14 -5.6(9) . . . . ?
C18_14 O19_14 C20_14 C28_14 114.2(9) . . . . ?
C24_14 O25_14 C21_14 C20_14 110.6(11) . . . . ?
C24_14 O25_14 C21_14 C22_14 -2.4(13) . . . . ?
O19_14 C20_14 C21_14 O25_14 -100.5(8) . . . . ?
C28_14 C20_14 C21_14 O25_14 143.1(8) . . . . ?
O19_14 C20_14 C21_14 C22_14 11.8(9) . . . . ?
C28_14 C20_14 C21_14 C22_14 -104.6(8) . . . . ?
C24_14 O23_14 C22_14 C18_14 -94.0(9) . . . . ?
C24_14 O23_14 C22_14 C21_14 19.7(11) . . . . ?
O19_14 C18_14 C22_14 O23_14 124.4(7) . . . . ?
N10_14 C18_14 C22_14 O23_14 -112.7(7) . . . . ?
O19_14 C18_14 C22_14 C21_14 10.7(9) . . . . ?
N10_14 C18_14 C22_14 C21_14 133.7(7) . . . . ?
O25_14 C21_14 C22_14 O23_14 -11.1(11) . . . . ?
C20_14 C21_14 C22_14 O23_14 -130.6(8) . . . . ?
O25_14 C21_14 C22_14 C18_14 105.9(9) . . . . ?
C20_14 C21_14 C22_14 C18_14 -13.6(9) . . . . ?
C21_14 O25_14 C24_14 C26_14 139.3(13) . . . . ?
C21_14 O25_14 C24_14 O23_14 15.1(15) . . . . ?
C21_14 O25_14 C24_14 C27_14 -103.5(11) . . . . ?
C22_14 O23_14 C24_14 O25_14 -22.0(13) . . . . ?
C22_14 O23_14 C24_14 C26_14 -151.7(15) . . . . ?
C22_14 O23_14 C24_14 C27_14 93.8(12) . . . . ?
O19_14 C20_14 C28_14 O29_14^b 174.6(18) . . . . ?
C21_14 C20_14 C28_14 O29_14^b -69.1(19) . . . . ?
O19_14 C20_14 C28_14 O29_14^a 177.4(17) . . . . ?
C21_14 C20_14 C28_14 O29_14^a -66.4(18) . . . . ?
C20_14 C28_14 O29_14^a Si30_14^a 143(2) . . . . ?
C28_14 O29_14^a Si30_14^a C33_14^a 161(2) . . . . ?
C28_14 O29_14^a Si30_14^a C31_14^a 33(3) . . . . ?
C28_14 O29_14^a Si30_14^a C32_14^a -81(3) . . . . ?
O29_14^a Si30_14^a C33_14^a C36_14^a 174(2) . . . . ?
C31_14^a Si30_14^a C33_14^a C36_14^a -58(3) . . . . ?
C32_14^a Si30_14^a C33_14^a C36_14^a 63(2) . . . . ?
O29_14^a Si30_14^a C33_14^a C35_14^a 55(3) . . . . ?
C31_14^a Si30_14^a C33_14^a C35_14^a -177(2) . . . . ?
C32_14^a Si30_14^a C33_14^a C35_14^a -57(2) . . . . ?
O29_14^a Si30_14^a C33_14^a C34_14^a -66(2) . . . . ?
C31_14^a Si30_14^a C33_14^a C34_14^a 62(2) . . . . ?
C32_14^a Si30_14^a C33_14^a C34_14^a -177.4(19) . . . . ?
C20_14 C28_14 O29_14^b Si30_14^b 175(4) . . . . ?
C28_14 O29_14^b Si30_14^b C32_14^b 71(5) . . . . ?
C28_14 O29_14^b Si30_14^b C33_14^b -60(5) . . . . ?
C28_14 O29_14^b Si30_14^b C31_14^b -174(4) . . . . ?
O29_14^b Si30_14^b C33_14^b C35_14^b 64(2) . . . . ?
C32_14^b Si30_14^b C33_14^b C35_14^b -66(2) . . . . ?
C31_14^b Si30_14^b C33_14^b C35_14^b 172(2) . . . . ?
O29_14^b Si30_14^b C33_14^b C36_14^b -171(2) . . . . ?
C32_14^b Si30_14^b C33_14^b C36_14^b 59(3) . . . . ?
C31_14^b Si30_14^b C33_14^b C36_14^b -63(3) . . . . ?
O29_14^b Si30_14^b C33_14^b C34_14^b -43(3) . . . . ?
C32_14^b Si30_14^b C33_14^b C34_14^b -173(2) . . . . ?
C31_14^b Si30_14^b C33_14^b C34_14^b 65(2) . . . . ?
K3 O1_15 C2_15 N3_15 29.2(9) . . . . ?
K3 O1_15 C2_15 C7_15 -150.4(6) . . . . ?
C4_15 N3_15 C2_15 O1_15 -179.3(7) . . . . ?
C4_15 N3_15 C2_15 C7_15 0.4(10) . . . . ?
C6_15 N5_15 C4_15 N11_15 -178.7(8) . . . . ?
C6_15 N5_15 C4_15 N3_15 2.1(11) . . . . ?
C2_15 N3_15 C4_15 N5_15 -3.0(12) . . . . ?
C2_15 N3_15 C4_15 N11_15 177.9(7) . . . . ?
C4_15 N5_15 C6_15 N10_15 178.7(8) . . . . ?
C4_15 N5_15 C6_15 C7_15 1.0(12) . . . . ?
C9_15 N10_15 C6_15 N5_15 -179.4(8) . . . . ?
C18_15 N10_15 C6_15 N5_15 7.3(14) . . . . ?
C9_15 N10_15 C6_15 C7_15 -1.3(9) . . . . ?
C18_15 N10_15 C6_15 C7_15 -174.7(8) . . . . ?
C9_15 N8_15 C7_15 C6_15 2.3(9) . . . . ?
C9_15 N8_15 C7_15 C2_15 -176.5(8) . . . . ?
N5_15 C6_15 C7_15 N8_15 177.6(7) . . . . ?
N10_15 C6_15 C7_15 N8_15 -0.6(9) . . . . ?
N5_15 C6_15 C7_15 C2_15 -3.5(12) . . . . ?
N10_15 C6_15 C7_15 C2_15 178.4(7) . . . . ?
O1_15 C2_15 C7_15 N8_15 0.8(13) . . . . ?
N3_15 C2_15 C7_15 N8_15 -178.8(8) . . . . ?
O1_15 C2_15 C7_15 C6_15 -177.9(7) . . . . ?
N3_15 C2_15 C7_15 C6_15 2.5(10) . . . . ?
C7_15 N8_15 C9_15 N10_15 -3.2(10) . . . . ?
C7_15 N8_15 C9_15 C12_15 -176.8(9) . . . . ?
C6_15 N10_15 C9_15 N8_15 3.0(11) . . . . ?
C18_15 N10_15 C9_15 N8_15 176.6(8) . . . . ?
C6_15 N10_15 C9_15 C12_15 176.2(10) . . . . ?
C18_15 N10_15 C9_15 C12_15 -10.1(15) . . . . ?
N8_15 C9_15 C12_15 C13_15 40.9(13) . . . . ?
N10_15 C9_15 C12_15 C13_15 -131.8(10) . . . . ?
N8_15 C9_15 C12_15 C17_15 -137.0(10) . . . . ?
N10_15 C9_15 C12_15 C17_15 50.3(14) . . . . ?
C17_15 C12_15 C13_15 C14_15 -1.1(12) . . . . ?
C9_15 C12_15 C13_15 C14_15 -179.0(8) . . . . ?
C12_15 C13_15 C14_15 C15_15 -1.2(15) . . . . ?
C13_15 C14_15 C15_15 C16_15 3(2) . . . . ?
C14_15 C15_15 C16_15 C17_15 -2(2) . . . . ?
C15_15 C16_15 C17_15 C12_15 0(2) . . . . ?
C13_15 C12_15 C17_15 C16_15 1.8(15) . . . . ?
C9_15 C12_15 C17_15 C16_15 179.7(10) . . . . ?
C20_15 O19_15 C18_15 N10_15 -105.6(9) . . . . ?
C20_15 O19_15 C18_15 C22_15 17.3(10) . . . . ?
C6_15 N10_15 C18_15 O19_15 81.7(11) . . . . ?
C9_15 N10_15 C18_15 O19_15 -90.6(12) . . . . ?
C6_15 N10_15 C18_15 C22_15 -37.1(13) . . . . ?
C9_15 N10_15 C18_15 C22_15 150.6(9) . . . . ?
C18_15 O19_15 C20_15 C28_15 113.8(11) . . . . ?
C18_15 O19_15 C20_15 C21_15 -11.4(12) . . . . ?
C24_15 O25_15 C21_15 C22_15 1.6(13) . . . . ?
C24_15 O25_15 C21_15 C20_15 115.2(11) . . . . ?
O19_15 C20_15 C21_15 O25_15 -114.6(11) . . . . ?
C28_15 C20_15 C21_15 O25_15 123.7(11) . . . . ?
O19_15 C20_15 C21_15 C22_15 0.5(11) . . . . ?
C28_15 C20_15 C21_15 C22_15 -121.2(10) . . . . ?
C24_15 O23_15 C22_15 C21_15 -32.3(11) . . . . ?
C24_15 O23_15 C22_15 C18_15 -142.6(10) . . . . ?
O25_15 C21_15 C22_15 O23_15 18.5(11) . . . . ?
C20_15 C21_15 C22_15 O23_15 -100.2(8) . . . . ?
O25_15 C21_15 C22_15 C18_15 127.9(9) . . . . ?
C20_15 C21_15 C22_15 C18_15 9.1(9) . . . . ?
O19_15 C18_15 C22_15 O23_15 90.9(9) . . . . ?
N10_15 C18_15 C22_15 O23_15 -147.7(9) . . . . ?
O19_15 C18_15 C22_15 C21_15 -15.8(9) . . . . ?
N10_15 C18_15 C22_15 C21_15 105.6(9) . . . . ?
C22_15 O23_15 C24_15 O25_15 34.9(12) . . . . ?
C22_15 O23_15 C24_15 C27_15 151.1(13) . . . . ?
C22_15 O23_15 C24_15 C26_15 -84.9(12) . . . . ?
C21_15 O25_15 C24_15 O23_15 -21.6(13) . . . . ?
C21_15 O25_15 C24_15 C27_15 -138.7(12) . . . . ?
C21_15 O25_15 C24_15 C26_15 98.5(11) . . . . ?
O19_15 C20_15 C28_15 O29_15^a 169.9(17) . . . . ?
C21_15 C20_15 C28_15 O29_15^a -69.7(19) . . . . ?
O19_15 C20_15 C28_15 O29_15^c 73.8(19) . . . . ?
C21_15 C20_15 C28_15 O29_15^c -165.8(16) . . . . ?
O19_15 C20_15 C28_15 O29_15^b -172.1(17) . . . . ?
C21_15 C20_15 C28_15 O29_15^b -51.7(19) . . . . ?
C20_15 C28_15 O29_15^a Si30_15^a -178.7(15) . . . . ?
C28_15 O29_15^a Si30_15^a C32_15^a -42(2) . . . . ?
C28_15 O29_15^a Si30_15^a C33_15^a -161(2) . . . . ?
C28_15 O29_15^a Si30_15^a C31_15^a 80(2) . . . . ?
O29_15^a Si30_15^a C33_15^a C34_15^a -59.9(11) . . . . ?
C32_15^a Si30_15^a C33_15^a C34_15^a -178.1(11) . . . . ?
C31_15^a Si30_15^a C33_15^a C34_15^a 58.1(11) . . . . ?
O29_15^a Si30_15^a C33_15^a C35_15^a 60.5(11) . . . . ?
C32_15^a Si30_15^a C33_15^a C35_15^a -57.8(11) . . . . ?
C31_15^a Si30_15^a C33_15^a C35_15^a 178.4(11) . . . . ?
O29_15^a Si30_15^a C33_15^a C36_15^a -179.7(10) . . . . ?
C32_15^a Si30_15^a C33_15^a C36_15^a 62.0(11) . . . . ?
C31_15^a Si30_15^a C33_15^a C36_15^a -61.7(11) . . . . ?
C20_15 C28_15 O29_15^b Si30_15^b -139(3) . . . . ?
C32_15^b Si30_15^b O29_15^b C28_15 12(3) . . . . ?
C33_15^b Si30_15^b O29_15^b C28_15 -107(3) . . . . ?
C31_15^b Si30_15^b O29_15^b C28_15 135(3) . . . . ?
O29_15^b Si30_15^b C33_15^b C36_15^b -179.1(11) . . . . ?
C32_15^b Si30_15^b C33_15^b C36_15^b 61.8(11) . . . . ?
C31_15^b Si30_15^b C33_15^b C36_15^b -61.1(11) . . . . ?
O29_15^b Si30_15^b C33_15^b C34_15^b -58.9(11) . . . . ?
C32_15^b Si30_15^b C33_15^b C34_15^b -178.0(11) . . . . ?
C31_15^b Si30_15^b C33_15^b C34_15^b 59.2(11) . . . . ?
O29_15^b Si30_15^b C33_15^b C35_15^b 60.8(11) . . . . ?
C32_15^b Si30_15^b C33_15^b C35_15^b -58.3(11) . . . . ?
C31_15^b Si30_15^b C33_15^b C35_15^b 178.9(11) . . . . ?
C20_15 C28_15 O29_15^c Si30_15^c -128(2) . . . . ?
C32_15^c Si30_15^c O29_15^c C28_15 -55(3) . . . . ?
C31_15^c Si30_15^c O29_15^c C28_15 66(3) . . . . ?
C33_15^c Si30_15^c O29_15^c C28_15 -174(3) . . . . ?
O29_15^c Si30_15^c C33_15^c C34_15^c -60.3(11) . . . . ?
C32_15^c Si30_15^c C33_15^c C34_15^c -178.7(11) . . . . ?
C31_15^c Si30_15^c C33_15^c C34_15^c 58.1(11) . . . . ?
O29_15^c Si30_15^c C33_15^c C36_15^c 179.5(11) . . . . ?
C32_15^c Si30_15^c C33_15^c C36_15^c 61.0(11) . . . . ?
C31_15^c Si30_15^c C33_15^c C36_15^c -62.1(11) . . . . ?
O29_15^c Si30_15^c C33_15^c C35_15^c 59.6(11) . . . . ?
C32_15^c Si30_15^c C33_15^c C35_15^c -58.9(11) . . . . ?
C31_15^c Si30_15^c C33_15^c C35_15^c 178.0(11) . . . . ?
K3 O1_16 C2_16 N3_16 31.3(10) . . . . ?
K3 O1_16 C2_16 C7_16 -149.0(5) . . . . ?
C4_16 N3_16 C2_16 O1_16 178.3(6) . . . . ?
C4_16 N3_16 C2_16 C7_16 -1.5(9) . . . . ?
C6_16 N5_16 C4_16 N11_16 -176.8(7) . . . . ?
C6_16 N5_16 C4_16 N3_16 3.6(10) . . . . ?
C2_16 N3_16 C4_16 N5_16 -2.8(11) . . . . ?
C2_16 N3_16 C4_16 N11_16 177.5(7) . . . . ?
C4_16 N5_16 C6_16 C7_16 -0.2(11) . . . . ?
C4_16 N5_16 C6_16 N10_16 -179.6(7) . . . . ?
C9_16 N10_16 C6_16 N5_16 179.6(7) . . . . ?
C18_16 N10_16 C6_16 N5_16 8.0(13) . . . . ?
C9_16 N10_16 C6_16 C7_16 0.1(8) . . . . ?
C18_16 N10_16 C6_16 C7_16 -171.5(7) . . . . ?
N5_16 C6_16 C7_16 N8_16 179.3(7) . . . . ?
N10_16 C6_16 C7_16 N8_16 -1.2(9) . . . . ?
N5_16 C6_16 C7_16 C2_16 -4.0(12) . . . . ?
N10_16 C6_16 C7_16 C2_16 175.5(6) . . . . ?
C9_16 N8_16 C7_16 C6_16 1.8(9) . . . . ?
C9_16 N8_16 C7_16 C2_16 -174.4(8) . . . . ?
O1_16 C2_16 C7_16 C6_16 -175.3(7) . . . . ?
N3_16 C2_16 C7_16 C6_16 4.4(9) . . . . ?
O1_16 C2_16 C7_16 N8_16 0.6(13) . . . . ?
N3_16 C2_16 C7_16 N8_16 -179.6(7) . . . . ?
C7_16 N8_16 C9_16 N10_16 -1.7(9) . . . . ?
C7_16 N8_16 C9_16 C12_16 -178.5(7) . . . . ?
C6_16 N10_16 C9_16 N8_16 1.0(9) . . . . ?
C18_16 N10_16 C9_16 N8_16 173.2(7) . . . . ?
C6_16 N10_16 C9_16 C12_16 177.7(8) . . . . ?
C18_16 N10_16 C9_16 C12_16 -10.1(12) . . . . ?
N8_16 C9_16 C12_16 C13_16 39.3(12) . . . . ?
N10_16 C9_16 C12_16 C13_16 -137.1(8) . . . . ?
N8_16 C9_16 C12_16 C17_16 -136.8(9) . . . . ?
N10_16 C9_16 C12_16 C17_16 46.8(13) . . . . ?
C17_16 C12_16 C13_16 C14_16 0.2(12) . . . . ?
C9_16 C12_16 C13_16 C14_16 -176.0(8) . . . . ?
C12_16 C13_16 C14_16 C15_16 -0.4(13) . . . . ?
C13_16 C14_16 C15_16 C16_16 1.0(18) . . . . ?
C14_16 C15_16 C16_16 C17_16 -1.2(19) . . . . ?
C13_16 C12_16 C17_16 C16_16 -0.4(15) . . . . ?
C9_16 C12_16 C17_16 C16_16 175.6(9) . . . . ?
C15_16 C16_16 C17_16 C12_16 0.9(18) . . . . ?
C20_16 O19_16 C18_16 N10_16 -100.2(6) . . . . ?
C20_16 O19_16 C18_16 C22_16 26.0(7) . . . . ?
C6_16 N10_16 C18_16 O19_16 91.6(8) . . . . ?
C9_16 N10_16 C18_16 O19_16 -78.5(8) . . . . ?
C6_16 N10_16 C18_16 C22_16 -30.6(10) . . . . ?
C9_16 N10_16 C18_16 C22_16 159.3(7) . . . . ?
C18_16 O19_16 C20_16 C21_16 -23.9(7) . . . . ?
C18_16 O19_16 C20_16 C28_16 97.6(7) . . . . ?
C24_16 O25_16 C21_16 C20_16 130.5(7) . . . . ?
C24_16 O25_16 C21_16 C22_16 16.7(9) . . . . ?
O19_16 C20_16 C21_16 O25_16 -98.9(7) . . . . ?
C28_16 C20_16 C21_16 O25_16 140.1(7) . . . . ?
O19_16 C20_16 C21_16 C22_16 11.9(8) . . . . ?
C28_16 C20_16 C21_16 C22_16 -109.1(7) . . . . ?
C24_16 O23_16 C22_16 C21_16 -27.0(7) . . . . ?
C24_16 O23_16 C22_16 C18_16 -136.9(6) . . . . ?
O25_16 C21_16 C22_16 O23_16 5.7(7) . . . . ?
C20_16 C21_16 C22_16 O23_16 -110.0(6) . . . . ?
O25_16 C21_16 C22_16 C18_16 118.2(6) . . . . ?
C20_16 C21_16 C22_16 C18_16 2.5(7) . . . . ?
O19_16 C18_16 C22_16 O23_16 93.7(6) . . . . ?
N10_16 C18_16 C22_16 O23_16 -140.9(6) . . . . ?
O19_16 C18_16 C22_16 C21_16 -16.7(6) . . . . ?
N10_16 C18_16 C22_16 C21_16 108.7(6) . . . . ?
C22_16 O23_16 C24_16 O25_16 36.7(8) . . . . ?
C22_16 O23_16 C24_16 C27_16 152.1(8) . . . . ?
C22_16 O23_16 C24_16 C26_16 -80.0(10) . . . . ?
C21_16 O25_16 C24_16 O23_16 -32.8(9) . . . . ?
C21_16 O25_16 C24_16 C27_16 -151.2(8) . . . . ?
C21_16 O25_16 C24_16 C26_16 84.2(8) . . . . ?
O19_16 C20_16 C28_16 O29_16^a 53.8(15) . . . . ?
C21_16 C20_16 C28_16 O29_16^a 171.0(14) . . . . ?
O19_16 C20_16 C28_16 O29_16^b 63.6(17) . . . . ?
C21_16 C20_16 C28_16 O29_16^b -179.2(17) . . . . ?
C20_16 C28_16 O29_16^a Si30_16^a -175.8(14) . . . . ?
C28_16 O29_16^a Si30_16^a C33_16^a 160(2) . . . . ?
C28_16 O29_16^a Si30_16^a C31_16^a -88(2) . . . . ?
C28_16 O29_16^a Si30_16^a C32_16^a 34(3) . . . . ?
O29_16^a Si30_16^a C33_16^a C35_16^a -71(2) . . . . ?
C31_16^a Si30_16^a C33_16^a C35_16^a 173(2) . . . . ?
C32_16^a Si30_16^a C33_16^a C35_16^a 56(2) . . . . ?
O29_16^a Si30_16^a C33_16^a C36_16^a 176(2) . . . . ?
C31_16^a Si30_16^a C33_16^a C36_16^a 59(2) . . . . ?
C32_16^a Si30_16^a C33_16^a C36_16^a -58(2) . . . . ?
O29_16^a Si30_16^a C33_16^a C34_16^a 66(3) . . . . ?
C31_16^a Si30_16^a C33_16^a C34_16^a -51(3) . . . . ?
C32_16^a Si30_16^a C33_16^a C34_16^a -167(2) . . . . ?
C20_16 C28_16 O29_16^b Si30_16^b -136(3) . . . . ?
C33_16^b Si30_16^b O29_16^b C28_16 149(3) . . . . ?
C31_16^b Si30_16^b O29_16^b C28_16 21(4) . . . . ?
C32_16^b Si30_16^b O29_16^b C28_16 -93(4) . . . . ?
O29_16^b Si30_16^b C33_16^b C35_16^b 47(3) . . . . ?
C31_16^b Si30_16^b C33_16^b C35_16^b 173(3) . . . . ?
C32_16^b Si30_16^b C33_16^b C35_16^b -68(3) . . . . ?
O29_16^b Si30_16^b C33_16^b C34_16^b -73(3) . . . . ?
C31_16^b Si30_16^b C33_16^b C34_16^b 53(3) . . . . ?
C32_16^b Si30_16^b C33_16^b C34_16^b 172(3) . . . . ?
O29_16^b Si30_16^b C33_16^b C36_16^b 173(3) . . . . ?
C31_16^b Si30_16^b C33_16^b C36_16^b -61(3) . . . . ?
C32_16^b Si30_16^b C33_16^b C36_16^b 58(3) . . . . ?
O41_21^a C42_21 C43_21 C44_21 171.3(8) . . . . ?
C47_21 C42_21 C43_21 C44_21 -0.4(10) . . . . ?
O41_21^a C42_21 C43_21 N51_21 -12.7(11) . . . . ?
C47_21 C42_21 C43_21 N51_21 175.6(7) . . . . ?
O52_21 N51_21 C43_21 C44_21 -152.0(9) . . . . ?
O53_21 N51_21 C43_21 C44_21 46.8(14) . . . . ?
O52_21 N51_21 C43_21 C42_21 31.7(13) . . . . ?
O53_21 N51_21 C43_21 C42_21 -129.5(11) . . . . ?
C42_21 C43_21 C44_21 O42_21^b -158.7(14) . . . . ?
N51_21 C43_21 C44_21 O42_21^b 25.3(16) . . . . ?
C42_21 C43_21 C44_21 C45_21 -2.2(11) . . . . ?
N51_21 C43_21 C44_21 C45_21 -178.2(7) . . . . ?
O42_21^b C44_21 C45_21 C46_21 154.9(13) . . . . ?
C43_21 C44_21 C45_21 C46_21 -1.5(11) . . . . ?
O42_21^b C44_21 C45_21 N54_21 -25.9(15) . . . . ?
C43_21 C44_21 C45_21 N54_21 177.8(7) . . . . ?
O55_21 N54_21 C45_21 C44_21 -19.0(11) . . . . ?
O56_21 N54_21 C45_21 C44_21 159.5(9) . . . . ?
O55_21 N54_21 C45_21 C46_21 160.3(8) . . . . ?
O56_21 N54_21 C45_21 C46_21 -21.2(12) . . . . ?
C44_21 C45_21 C46_21 C47_21 7.6(12) . . . . ?
N54_21 C45_21 C46_21 C47_21 -171.6(7) . . . . ?
O41_21^a C42_21 C47_21 C46_21 -165.1(8) . . . . ?
C43_21 C42_21 C47_21 C46_21 7.1(11) . . . . ?
O41_21^a C42_21 C47_21 N48_21 8.0(12) . . . . ?
C43_21 C42_21 C47_21 N48_21 -179.7(8) . . . . ?
C45_21 C46_21 C47_21 C42_21 -10.8(13) . . . . ?
C45_21 C46_21 C47_21 N48_21 176.0(8) . . . . ?
O50_21 N48_21 C47_21 C42_21 29.0(13) . . . . ?
O49_21 N48_21 C47_21 C42_21 -150.3(11) . . . . ?
O50_21 N48_21 C47_21 C46_21 -157.5(8) . . . . ?
O49_21 N48_21 C47_21 C46_21 23.3(15) . . . . ?
O52_22 N51_22 C43_22 C44_22 -168.4(6) . . . . ?
O53_22 N51_22 C43_22 C44_22 12.2(8) . . . . ?
O52_22 N51_22 C43_22 C42_22 11.7(9) . . . . ?
O53_22 N51_22 C43_22 C42_22 -167.8(6) . . . . ?
O41_22 C42_22 C43_22 C44_22 174.9(6) . . . . ?
C47_22 C42_22 C43_22 C44_22 -3.9(8) . . . . ?
O41_22 C42_22 C43_22 N51_22 -5.2(9) . . . . ?
C47_22 C42_22 C43_22 N51_22 176.1(5) . . . . ?
N51_22 C43_22 C44_22 C45_22 -179.6(5) . . . . ?
C42_22 C43_22 C44_22 C45_22 0.3(9) . . . . ?
C43_22 C44_22 C45_22 C46_22 1.5(8) . . . . ?
C43_22 C44_22 C45_22 N54_22 -177.8(5) . . . . ?
O56_22 N54_22 C45_22 C44_22 179.4(5) . . . . ?
O55_22 N54_22 C45_22 C44_22 0.3(7) . . . . ?
O56_22 N54_22 C45_22 C46_22 0.1(7) . . . . ?
O55_22 N54_22 C45_22 C46_22 -179.0(5) . . . . ?
C44_22 C45_22 C46_22 C47_22 1.0(7) . . . . ?
N54_22 C45_22 C46_22 C47_22 -179.7(4) . . . . ?
C45_22 C46_22 C47_22 N48_22 177.6(4) . . . . ?
C45_22 C46_22 C47_22 C42_22 -5.5(7) . . . . ?
O50_22 N48_22 C47_22 C46_22 42.0(6) . . . . ?
O49_22 N48_22 C47_22 C46_22 -137.0(5) . . . . ?
O50_22 N48_22 C47_22 C42_22 -135.3(5) . . . . ?
O49_22 N48_22 C47_22 C42_22 45.8(7) . . . . ?
O41_22 C42_22 C47_22 C46_22 -172.1(5) . . . . ?
C43_22 C42_22 C47_22 C46_22 6.6(7) . . . . ?
O41_22 C42_22 C47_22 N48_22 4.8(8) . . . . ?
C43_22 C42_22 C47_22 N48_22 -176.5(4) . . . . ?
C61_31 C62_31 C63_31 C64_31 179.9(12) . . . . ?
C62_31 C63_31 C64_31 C65_31 177.5(16) . . . . ?
C63_31 C64_31 C65_31 C66_31 170.8(18) . . . . ?
C61_32^a C62_32^a C63_32^a C64_32^a -178.5(12) . . . . ?
C62_32^a C63_32^a C64_32^a C65_32^a -178.6(15) . . . . ?
C63_32^a C64_32^a C65_32^a C66_32^a -178.0(14) . . . . ?
C61_33 C62_33 C63_33 C64_33 176.1(14) . . . . ?
C62_33 C63_33 C64_33 C65_33 172(2) . . . . ?
C63_33 C64_33 C65_33 C66_33 -179(2) . . . . ?
C61_34^a C62_34^a C63_34^a C64_34^a -175.2(14) . . . . ?
C62_34^a C63_34^a C64_34^a C65_34^a -152.0(15) . . . . ?
C63_34^a C64_34^a C65_34^a C66_34^a -64(2) . . . . ?
C61_35^a C62_35^a C63_35^a C64_35^a -176.7(14) . . . . ?
C62_35^a C63_35^a C64_35^a C65_35^a -172(2) . . . . ?
C63_35^a C64_35^a C65_35^a C66_35^a 176(2) . . . . ?
C61_37^a C62_37^a C63_37^a C64_37^a 177.4(17) . . . . ?
C62_37^a C63_37^a C64_37^a C65_37^a 178(3) . . . . ?
C63_37^a C64_37^a C65_37^a C66_37^a -169(3) . . . . ?
C61_38^a C62_38^a C63_38^a C64_38^a 175.9(15) . . . . ?
C62_38^a C63_38^a C64_38^a C65_38^a 178(2) . . . . ?
C63_38^a C64_38^a C65_38^a C66_38^a -168(2) . . . . ?
C61_39^a C62_39^a C63_39^a C64_39^a -179(2) . . . . ?
C62_39^a C63_39^a C64_39^a C65_39^a -180(3) . . . . ?
C63_39^a C64_39^a C65_39^a C66_39^a 177(4) . . . . ?
C61_40^a C62_40^a C63_40^a C64_40^a 180(2) . . . . ?
C62_40^a C63_40^a C64_40^a C65_40^a 179(3) . . . . ?
C63_40^a C64_40^a C65_40^a C66_40^a 177(4) . . . . ?
C61_40^b C62_40^b C63_40^b C64_40^b 179(2) . . . . ?
C62_40^b C63_40^b C64_40^b C65_40^b -180(3) . . . . ?
C63_40^b C64_40^b C65_40^b C66_40^b -176(4) . . . . ?

_refine_diff_density_max         1.220
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.097


# start Validation Reply Form
_vrf_PLAT602_HY_II_207_6         
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Voids in the structure are filled with 
heavily disordered solvent that cannot be modeled. 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HY-8PhGSrPic
_database_code_depnum_ccdc_archive 'CCDC 1871568'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojtas'
;University of South Florida
United States of America
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C236.35 H284 N46.61 O54 Si8 Sr'
_chemical_formula_weight         4954.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   29.4434(14)
_cell_length_b                   30.9027(14)
_cell_length_c                   33.2881(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.387(2)
_cell_angle_gamma                90
_cell_volume                     30288(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      53.4

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_F_000             10441
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.138
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7379
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            360882
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.456
_diffrn_reflns_theta_max         54.384
_diffrn_reflns_theta_full        54.384
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             71854
_reflns_number_gt                51296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_fraction_full    0.946

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 19274 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.138(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         71854
_refine_ls_number_parameters     6077
_refine_ls_number_restraints     16575
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.1308
_refine_ls_wR_factor_ref         0.3598
_refine_ls_wR_factor_gt          0.3310
_refine_ls_goodness_of_fit_ref   1.437
_refine_ls_restrained_S_all      1.354
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.26159(4) 0.56357(7) -0.04220(3) 0.0658(3) Uani 1 1 d . U . . .
Sr2 Sr 0.75770(4) 0.47067(8) 0.45393(4) 0.0882(5) Uani 1 1 d . U . . .
O1_1 O 0.3471(3) 0.5472(3) -0.0214(2) 0.070(2) Uani 1 1 d D U . . .
C2_1 C 0.3756(4) 0.5622(5) 0.0023(3) 0.072(3) Uani 1 1 d D U . . .
N3_1 N 0.3617(4) 0.5809(4) 0.0383(3) 0.079(3) Uani 1 1 d D U . . .
H3_1 H 0.332334 0.583262 0.042727 0.095 Uiso 1 1 calc R U . . .
C4_1 C 0.3915(5) 0.5959(6) 0.0673(4) 0.092(4) Uani 1 1 d D U . . .
N5_1 N 0.4367(4) 0.5943(5) 0.0640(3) 0.088(3) Uani 1 1 d D U . . .
C6_1 C 0.4494(4) 0.5770(5) 0.0291(4) 0.083(4) Uani 1 1 d D U . . .
C7_1 C 0.4225(4) 0.5632(5) -0.0021(3) 0.073(3) Uani 1 1 d D U . . .
N8_1 N 0.4496(3) 0.5471(4) -0.0330(3) 0.075(3) Uani 1 1 d D U . . .
C9_1 C 0.4914(4) 0.5507(5) -0.0206(4) 0.076(3) Uani 1 1 d D U . . .
N10_1 N 0.4940(3) 0.5706(4) 0.0173(3) 0.078(3) Uani 1 1 d D U . . .
N11_1 N 0.3714(5) 0.6146(6) 0.0999(4) 0.108(5) Uani 1 1 d D U . . .
H11A_1 H 0.388305 0.625800 0.119160 0.130 Uiso 1 1 calc R U . . .
H11B_1 H 0.341627 0.615402 0.101593 0.130 Uiso 1 1 calc R U . . .
C12_1 C 0.5309(4) 0.5378(5) -0.0450(4) 0.087(4) Uani 1 1 d D U . . .
C13_1 C 0.5291(5) 0.5445(5) -0.0856(4) 0.089(4) Uani 1 1 d D U . . .
H13_1 H 0.504037 0.559396 -0.097132 0.106 Uiso 1 1 calc R U . . .
C14_1 C 0.5643(5) 0.5294(5) -0.1106(5) 0.099(4) Uani 1 1 d D U . . .
H14_1 H 0.563358 0.534350 -0.138780 0.119 Uiso 1 1 calc R U . . .
C15_1 C 0.6002(5) 0.5071(6) -0.0932(6) 0.108(5) Uani 1 1 d D U . . .
H15_1 H 0.624260 0.497236 -0.109655 0.130 Uiso 1 1 calc R U . . .
C16_1 C 0.6017(6) 0.4990(6) -0.0521(6) 0.118(5) Uani 1 1 d D U . . .
H16_1 H 0.625658 0.482310 -0.040854 0.141 Uiso 1 1 calc R U . . .
C17_1 C 0.5676(5) 0.5156(5) -0.0276(5) 0.101(4) Uani 1 1 d D U . . .
H17_1 H 0.569242 0.511865 0.000672 0.121 Uiso 1 1 calc R U . . .
C18_1 C 0.5351(5) 0.5771(5) 0.0410(4) 0.089(3) Uani 1 1 d D U . . .
H18_1 H 0.561449 0.580407 0.022426 0.107 Uiso 1 1 calc R U . . .
O19_1 O 0.5430(4) 0.5417(4) 0.0660(3) 0.101(3) Uani 1 1 d D U . . .
C20_1 C 0.5346(6) 0.5496(5) 0.1080(4) 0.103(4) Uani 1 1 d D U . . .
H20_1 H 0.561998 0.541310 0.124103 0.123 Uiso 1 1 calc R U . . .
C21_1 C 0.5270(5) 0.5977(5) 0.1113(4) 0.096(4) Uani 1 1 d D U . . .
H21_1 H 0.495573 0.603754 0.121102 0.115 Uiso 1 1 calc R U . . .
C22_1 C 0.5334(5) 0.6169(5) 0.0694(4) 0.096(4) Uani 1 1 d D U . . .
H22_1 H 0.509643 0.638522 0.061694 0.115 Uiso 1 1 calc R U . . .
O23_1 O 0.5778(3) 0.6344(4) 0.0715(3) 0.105(3) Uani 1 1 d D U . . .
C24_1 C 0.5848(5) 0.6495(6) 0.1123(5) 0.109(4) Uani 1 1 d D U . . .
O25_1 O 0.5602(4) 0.6191(4) 0.1366(3) 0.111(3) Uani 1 1 d D U . . .
C26_1 C 0.6343(5) 0.6456(7) 0.1207(6) 0.112(5) Uani 1 1 d D U . . .
H26A_1 H 0.650904 0.666319 0.104139 0.167 Uiso 1 1 calc R U . . .
H26B_1 H 0.640112 0.651661 0.149185 0.167 Uiso 1 1 calc R U . . .
H26C_1 H 0.644353 0.616131 0.114437 0.167 Uiso 1 1 calc R U . . .
C27_1 C 0.5649(7) 0.6937(6) 0.1185(6) 0.117(5) Uani 1 1 d D U . . .
H27A_1 H 0.581283 0.714767 0.102142 0.176 Uiso 1 1 calc R U . . .
H27B_1 H 0.532740 0.693457 0.110592 0.176 Uiso 1 1 calc R U . . .
H27C_1 H 0.567539 0.701625 0.146944 0.176 Uiso 1 1 calc R U . . .
C28_1 C 0.4934(6) 0.5233(5) 0.1221(5) 0.107(4) Uani 1 1 d D U . . .
H28A_1 H 0.484846 0.532776 0.149450 0.128 Uiso 1 1 calc R U . . .
H28B_1 H 0.467307 0.528848 0.103927 0.128 Uiso 1 1 calc R U . . .
O29_1 O 0.5034(4) 0.4780(4) 0.1225(3) 0.113(3) Uani 1 1 d D U . . .
Si30_1 Si 0.49356(19) 0.44148(19) 0.08588(16) 0.1103(15) Uani 1 1 d D U . . .
C31_1 C 0.4512(5) 0.4649(5) 0.0501(4) 0.098(5) Uani 1 1 d D U . . .
H31A_1 H 0.445004 0.444036 0.028542 0.147 Uiso 1 1 calc R U . . .
H31B_1 H 0.422953 0.471194 0.064399 0.147 Uiso 1 1 calc R U . . .
H31C_1 H 0.463280 0.491621 0.038575 0.147 Uiso 1 1 calc R U . . .
C32_1 C 0.5487(5) 0.4286(6) 0.0616(5) 0.124(6) Uani 1 1 d D U . . .
H32A_1 H 0.543682 0.407356 0.040122 0.186 Uiso 1 1 calc R U . . .
H32B_1 H 0.561668 0.455033 0.050189 0.186 Uiso 1 1 calc R U . . .
H32C_1 H 0.569677 0.416557 0.081625 0.186 Uiso 1 1 calc DR U . . .
C33_1 C 0.4703(7) 0.3925(6) 0.1121(5) 0.124(5) Uani 1 1 d D U . . .
C34_1 C 0.4260(6) 0.4042(6) 0.1342(5) 0.149(7) Uani 1 1 d D U . . .
H34A_1 H 0.432412 0.426349 0.154595 0.224 Uiso 1 1 calc R U . . .
H34B_1 H 0.403674 0.415426 0.114898 0.224 Uiso 1 1 calc R U . . .
H34C_1 H 0.413767 0.378326 0.147290 0.224 Uiso 1 1 calc R U . . .
C35_1 C 0.5035(7) 0.3753(4) 0.1435(5) 0.158(9) Uani 1 1 d D U . . .
H35A_1 H 0.509648 0.397875 0.163532 0.237 Uiso 1 1 calc R U . . .
H35B_1 H 0.490401 0.349979 0.156752 0.237 Uiso 1 1 calc R U . . .
H35C_1 H 0.531991 0.367094 0.130437 0.237 Uiso 1 1 calc R U . . .
C36_1 C 0.4602(6) 0.3582(4) 0.0806(6) 0.142(7) Uani 1 1 d D U . . .
H36A_1 H 0.438731 0.369793 0.060652 0.212 Uiso 1 1 calc R U . . .
H36B_1 H 0.488391 0.349844 0.067194 0.212 Uiso 1 1 calc R U . . .
H36C_1 H 0.446801 0.332729 0.093508 0.212 Uiso 1 1 calc R U . . .
O1_2 O 0.2792(3) 0.4862(3) -0.0692(2) 0.0676(19) Uani 1 1 d D U . . .
C2_2 C 0.3106(4) 0.4716(4) -0.0904(3) 0.065(3) Uani 1 1 d D U . . .
N3_2 N 0.3547(3) 0.4863(4) -0.0853(3) 0.068(3) Uani 1 1 d D U . . .
H3_2 H 0.359768 0.506648 -0.067266 0.081 Uiso 1 1 calc R U . . .
C4_2 C 0.3909(4) 0.4711(5) -0.1066(4) 0.074(3) Uani 1 1 d D U . . .
N5_2 N 0.3881(3) 0.4419(4) -0.1350(3) 0.070(3) Uani 1 1 d D U . . .
C6_2 C 0.3455(4) 0.4265(4) -0.1402(4) 0.069(3) Uani 1 1 d D U . . .
C7_2 C 0.3072(4) 0.4412(4) -0.1216(4) 0.068(3) Uani 1 1 d D U . . .
N8_2 N 0.2697(3) 0.4173(4) -0.1347(3) 0.068(2) Uani 1 1 d D U . . .
C9_2 C 0.2853(4) 0.3902(5) -0.1613(4) 0.075(3) Uani 1 1 d D U . . .
N10_2 N 0.3321(3) 0.3944(4) -0.1666(3) 0.073(3) Uani 1 1 d D U . . .
N11_2 N 0.4316(4) 0.4892(4) -0.0992(4) 0.084(3) Uani 1 1 d D U . . .
H11A_2 H 0.455347 0.481362 -0.113358 0.101 Uiso 1 1 calc R U . . .
H11B_2 H 0.434463 0.508920 -0.080303 0.101 Uiso 1 1 calc R U . . .
C12_2 C 0.2563(4) 0.3583(4) -0.1832(4) 0.076(3) Uani 1 1 d D U . . .
C13_2 C 0.2147(4) 0.3723(5) -0.1968(3) 0.076(3) Uani 1 1 d D U . . .
H13_2 H 0.206222 0.401739 -0.193480 0.091 Uiso 1 1 calc R U . . .
C14_2 C 0.1847(5) 0.3432(5) -0.2155(4) 0.086(4) Uani 1 1 d D U . . .
H14_2 H 0.156152 0.352817 -0.225483 0.103 Uiso 1 1 calc R U . . .
C15_2 C 0.1975(5) 0.2999(5) -0.2193(4) 0.093(4) Uani 1 1 d D U . . .
H15_2 H 0.177046 0.279555 -0.230812 0.112 Uiso 1 1 calc R U . . .
C16_2 C 0.2399(5) 0.2867(5) -0.2063(5) 0.094(4) Uani 1 1 d D U . . .
H16_2 H 0.249176 0.257587 -0.210598 0.113 Uiso 1 1 calc R U . . .
C17_2 C 0.2696(5) 0.3159(5) -0.1868(4) 0.080(3) Uani 1 1 d D U . . .
H17_2 H 0.298049 0.306440 -0.176377 0.096 Uiso 1 1 calc R U . . .
C18_2 C 0.3618(4) 0.3653(4) -0.1904(4) 0.075(3) Uani 1 1 d D U . . .
H18_2 H 0.343774 0.355087 -0.214141 0.090 Uiso 1 1 calc R U . . .
O19_2 O 0.3742(3) 0.3287(3) -0.1680(3) 0.081(2) Uani 1 1 d D U . . .
C20_2 C 0.4211(4) 0.3331(5) -0.1546(4) 0.087(3) Uani 1 1 d D U . . .
H20_2 H 0.437239 0.304987 -0.158425 0.104 Uiso 1 1 calc R U . . .
C21_2 C 0.4430(4) 0.3673(5) -0.1804(4) 0.083(3) Uani 1 1 d D U . . .
H21_2 H 0.460103 0.389265 -0.164201 0.100 Uiso 1 1 calc R U . . .
C22_2 C 0.4050(4) 0.3877(5) -0.2064(4) 0.080(3) Uani 1 1 d D U . . .
H22_2 H 0.403909 0.420026 -0.204934 0.096 Uiso 1 1 calc R U . . .
O23_2 O 0.4134(3) 0.3716(4) -0.2455(3) 0.091(3) Uani 1 1 d D U . . .
C24_2 C 0.4613(5) 0.3633(5) -0.2482(4) 0.092(4) Uani 1 1 d D U . . .
O25_2 O 0.4717(3) 0.3452(4) -0.2098(3) 0.094(3) Uani 1 1 d D U . . .
C26_2 C 0.4879(6) 0.4037(6) -0.2548(6) 0.105(5) Uani 1 1 d D U . . .
H26A_2 H 0.480362 0.415752 -0.281252 0.157 Uiso 1 1 calc R U . . .
H26B_2 H 0.480451 0.424907 -0.233934 0.157 Uiso 1 1 calc R U . . .
H26C_2 H 0.520470 0.397145 -0.253547 0.157 Uiso 1 1 calc R U . . .
C27_2 C 0.4686(6) 0.3285(6) -0.2791(5) 0.105(5) Uani 1 1 d D U . . .
H27A_2 H 0.461633 0.340025 -0.305917 0.157 Uiso 1 1 calc R U . . .
H27B_2 H 0.500252 0.318842 -0.278159 0.157 Uiso 1 1 calc R U . . .
H27C_2 H 0.448495 0.303951 -0.273520 0.157 Uiso 1 1 calc R U . . .
C28_2 C 0.4235(5) 0.3463(5) -0.1101(4) 0.087(4) Uani 1 1 d D U . . .
H28A_2 H 0.455745 0.349888 -0.102034 0.104 Uiso 1 1 calc R U . . .
H28B_2 H 0.408071 0.374428 -0.106485 0.104 Uiso 1 1 calc R U . . .
O29_2 O 0.4032(3) 0.3153(3) -0.0854(3) 0.088(3) Uani 1 1 d D U . . .
Si30_2 Si 0.37607(15) 0.32033(16) -0.04179(14) 0.0868(11) Uani 1 1 d D U . . .
C31_2 C 0.4081(4) 0.2867(6) -0.0055(5) 0.100(5) Uani 1 1 d D U . . .
H31A_2 H 0.393675 0.288377 0.020881 0.151 Uiso 1 1 calc R U . . .
H31B_2 H 0.408229 0.256559 -0.014711 0.151 Uiso 1 1 calc R U . . .
H31C_2 H 0.439413 0.297269 -0.003474 0.151 Uiso 1 1 calc R U . . .
C32_2 C 0.3734(5) 0.3780(4) -0.0250(5) 0.100(5) Uani 1 1 d D U . . .
H32A_2 H 0.357293 0.379730 0.000633 0.150 Uiso 1 1 calc R U . . .
H32B_2 H 0.404290 0.389298 -0.021546 0.150 Uiso 1 1 calc R U . . .
H32C_2 H 0.357226 0.395245 -0.045234 0.150 Uiso 1 1 calc R U . . .
C33_2 C 0.3173(4) 0.2973(5) -0.0506(4) 0.089(3) Uani 1 1 d D U . . .
C34_2 C 0.3194(5) 0.2508(5) -0.0660(5) 0.126(6) Uani 1 1 d D U . . .
H34A_2 H 0.335192 0.232687 -0.046170 0.189 Uiso 1 1 calc R U . . .
H34B_2 H 0.288533 0.239885 -0.070186 0.189 Uiso 1 1 calc R U . . .
H34C_2 H 0.335933 0.250090 -0.091440 0.189 Uiso 1 1 calc R U . . .
C35_2 C 0.2931(3) 0.3238(6) -0.0817(5) 0.130(7) Uani 1 1 d D U . . .
H35A_2 H 0.291228 0.353891 -0.072630 0.195 Uiso 1 1 calc R U . . .
H35B_2 H 0.309787 0.322492 -0.107045 0.195 Uiso 1 1 calc R U . . .
H35C_2 H 0.262387 0.312286 -0.085792 0.195 Uiso 1 1 calc R U . . .
C36_2 C 0.2917(4) 0.2993(6) -0.0088(5) 0.111(5) Uani 1 1 d D U . . .
H36A_2 H 0.308154 0.281731 0.011029 0.167 Uiso 1 1 calc R U . . .
H36B_2 H 0.290283 0.329324 0.000471 0.167 Uiso 1 1 calc R U . . .
H36C_2 H 0.260804 0.287932 -0.012147 0.167 Uiso 1 1 calc R U . . .
O1_3 O 0.2001(3) 0.5131(3) -0.0100(3) 0.076(2) Uani 1 1 d D U . . .
C2_3 C 0.1741(4) 0.4856(4) -0.0249(4) 0.072(3) Uani 1 1 d D U . . .
N3_3 N 0.1892(4) 0.4577(3) -0.0536(3) 0.074(3) Uani 1 1 d D U . . .
H3_3 H 0.217978 0.459618 -0.060368 0.089 Uiso 1 1 calc R U . . .
C4_3 C 0.1637(5) 0.4273(5) -0.0725(5) 0.085(4) Uani 1 1 d D U . . .
N5_3 N 0.1204(4) 0.4184(4) -0.0626(3) 0.079(3) Uani 1 1 d D U . . .
C6_3 C 0.1049(4) 0.4476(5) -0.0348(5) 0.086(4) Uani 1 1 d D U . . .
C7_3 C 0.1281(4) 0.4811(5) -0.0167(4) 0.080(3) Uani 1 1 d D U . . .
N8_3 N 0.0997(4) 0.5029(4) 0.0095(4) 0.084(3) Uani 1 1 d D U . . .
C9_3 C 0.0599(5) 0.4840(5) 0.0072(5) 0.088(4) Uani 1 1 d D U . . .
N10_3 N 0.0606(4) 0.4497(4) -0.0207(4) 0.092(4) Uani 1 1 d D U . . .
N11_3 N 0.1822(4) 0.4015(4) -0.0996(4) 0.084(3) Uani 1 1 d D U . . .
H11A_3 H 0.166294 0.380127 -0.110063 0.100 Uiso 1 1 calc R U . . .
H11B_3 H 0.210420 0.405776 -0.107279 0.100 Uiso 1 1 calc R U . . .
C12_3 C 0.0196(5) 0.4963(5) 0.0301(4) 0.093(4) Uani 1 1 d D U . . .
C13_3 C 0.0116(5) 0.5396(5) 0.0350(5) 0.104(5) Uani 1 1 d D U . . .
H13_3 H 0.032133 0.560236 0.024155 0.124 Uiso 1 1 calc R U . . .
C14_3 C -0.0265(5) 0.5535(6) 0.0557(6) 0.124(6) Uani 1 1 d D U . . .
H14_3 H -0.031448 0.583580 0.059812 0.149 Uiso 1 1 calc R U . . .
C15_3 C -0.0573(7) 0.5237(6) 0.0705(7) 0.141(8) Uani 1 1 d D U . . .
H15_3 H -0.084557 0.533073 0.082935 0.169 Uiso 1 1 calc R U . . .
C16_3 C -0.0476(6) 0.4796(6) 0.0666(7) 0.135(7) Uani 1 1 d D U . . .
H16_3 H -0.067533 0.458660 0.077796 0.162 Uiso 1 1 calc R U . . .
C17_3 C -0.0082(5) 0.4662(5) 0.0462(5) 0.103(5) Uani 1 1 d D U . . .
H17_3 H -0.001311 0.436250 0.043791 0.123 Uiso 1 1 calc R U . . .
C18_3 C 0.0220(5) 0.4225(5) -0.0317(4) 0.094(4) Uani 1 1 d D U . . .
H18_3 H -0.006282 0.439919 -0.028290 0.113 Uiso 1 1 calc R U . . .
O19_3 O 0.0189(4) 0.3860(3) -0.0067(3) 0.095(3) Uani 1 1 d D U . . .
C20_3 C 0.0282(5) 0.3468(5) -0.0281(4) 0.089(3) Uani 1 1 d D U . . .
H20_3 H 0.004289 0.325202 -0.021169 0.106 Uiso 1 1 calc R U . . .
C21_3 C 0.0240(5) 0.3570(5) -0.0731(4) 0.087(3) Uani 1 1 d D U . . .
H21_3 H 0.050825 0.345673 -0.088048 0.104 Uiso 1 1 calc R U . . .
C22_3 C 0.0228(5) 0.4058(5) -0.0748(4) 0.090(3) Uani 1 1 d D U . . .
H22_3 H 0.050092 0.417071 -0.089035 0.108 Uiso 1 1 calc R U . . .
O23_3 O -0.0173(3) 0.4165(4) -0.0965(3) 0.094(3) Uani 1 1 d D U . . .
C24_3 C -0.0464(5) 0.3793(5) -0.0941(5) 0.101(4) Uani 1 1 d D U . . .
O25_3 O -0.0167(3) 0.3435(3) -0.0917(3) 0.092(3) Uani 1 1 d D U . . .
C26_3 C -0.0724(6) 0.3763(7) -0.1332(6) 0.122(6) Uani 1 1 d D U . . .
H26A_3 H -0.093237 0.400912 -0.135492 0.182 Uiso 1 1 calc R U . . .
H26B_3 H -0.050988 0.376863 -0.155644 0.182 Uiso 1 1 calc R U . . .
H26C_3 H -0.089707 0.349263 -0.133922 0.182 Uiso 1 1 calc R U . . .
C27_3 C -0.0768(6) 0.3840(7) -0.0575(6) 0.119(6) Uani 1 1 d D U . . .
H27A_3 H -0.096569 0.409314 -0.061035 0.179 Uiso 1 1 calc R U . . .
H27B_3 H -0.095550 0.357993 -0.054657 0.179 Uiso 1 1 calc R U . . .
H27C_3 H -0.058009 0.387826 -0.033417 0.179 Uiso 1 1 calc R U . . .
C28_3 C 0.0737(5) 0.3281(6) -0.0165(5) 0.102(4) Uani 1 1 d D U . . .
H28A_3 H 0.079411 0.301320 -0.031930 0.123 Uiso 1 1 calc R U . . .
H28B_3 H 0.098103 0.349108 -0.022586 0.123 Uiso 1 1 calc R U . . .
O29_3 O 0.0733(5) 0.3191(5) 0.0246(3) 0.123(4) Uani 1 1 d D U . . .
Si30_3 Si 0.1129(3) 0.3314(3) 0.0591(2) 0.160(3) Uani 1 1 d D U . . .
C31_3 C 0.1620(8) 0.2932(10) 0.0530(8) 0.213(12) Uani 1 1 d D U . . .
H31A_3 H 0.185501 0.299969 0.072982 0.319 Uiso 1 1 calc R U . . .
H31B_3 H 0.151536 0.263410 0.056752 0.319 Uiso 1 1 calc R U . . .
H31C_3 H 0.174557 0.296417 0.025942 0.319 Uiso 1 1 calc R U . . .
C32_3 C 0.1309(12) 0.3896(8) 0.0494(8) 0.260(18) Uani 1 1 d D U . . .
H32A_3 H 0.154110 0.398104 0.069039 0.390 Uiso 1 1 calc R U . . .
H32B_3 H 0.143299 0.391924 0.022211 0.390 Uiso 1 1 calc R U . . .
H32C_3 H 0.104477 0.408709 0.051800 0.390 Uiso 1 1 calc R U . . .
C33_3 C 0.0862(10) 0.3242(10) 0.1090(6) 0.215(10) Uani 1 1 d D U . . .
C34_3 C 0.0688(10) 0.2773(11) 0.1139(6) 0.30(2) Uani 1 1 d D U . . .
H34A_3 H 0.046609 0.270957 0.092617 0.446 Uiso 1 1 calc R U . . .
H34B_3 H 0.094390 0.257182 0.111920 0.446 Uiso 1 1 calc DR U . . .
H34C_3 H 0.054388 0.274176 0.140150 0.446 Uiso 1 1 calc DR U . . .
C35_3 C 0.0455(11) 0.3554(13) 0.1126(7) 0.33(2) Uani 1 1 d D U . . .
H35A_3 H 0.022257 0.347640 0.092662 0.488 Uiso 1 1 calc R U . . .
H35B_3 H 0.032638 0.353196 0.139632 0.488 Uiso 1 1 calc R U . . .
H35C_3 H 0.055721 0.385104 0.107880 0.488 Uiso 1 1 calc R U . . .
C36_3 C 0.1215(11) 0.3378(10) 0.1410(5) 0.255(18) Uani 1 1 d D U . . .
H36A_3 H 0.130951 0.367747 0.136040 0.383 Uiso 1 1 calc R U . . .
H36B_3 H 0.107988 0.335700 0.167739 0.383 Uiso 1 1 calc R U . . .
H36C_3 H 0.147990 0.318706 0.139510 0.383 Uiso 1 1 calc R U . . .
O1_4 O 0.2669(3) 0.5744(3) 0.0366(3) 0.076(2) Uani 1 1 d D U . . .
C2_4 C 0.2373(4) 0.5825(5) 0.0636(4) 0.078(3) Uani 1 1 d D U . . .
N3_4 N 0.1950(3) 0.5633(4) 0.0609(3) 0.073(3) Uani 1 1 d D U . . .
H3_4 H 0.189585 0.546039 0.040418 0.088 Uiso 1 1 calc R U . . .
C4_4 C 0.1610(4) 0.5695(5) 0.0883(4) 0.080(4) Uani 1 1 d D U . . .
N5_4 N 0.1657(4) 0.5920(4) 0.1213(4) 0.087(3) Uani 1 1 d D U . . .
C6_4 C 0.2068(4) 0.6107(4) 0.1245(4) 0.073(3) Uani 1 1 d D U . . .
C7_4 C 0.2432(4) 0.6063(5) 0.0989(4) 0.081(4) Uani 1 1 d D U . . .
N8_4 N 0.2798(4) 0.6312(5) 0.1121(3) 0.087(3) Uani 1 1 d D U . . .
C9_4 C 0.2668(5) 0.6489(6) 0.1462(4) 0.097(4) Uani 1 1 d D U . . .
N10_4 N 0.2219(4) 0.6367(5) 0.1563(4) 0.101(4) Uani 1 1 d D U . . .
N11_4 N 0.1215(4) 0.5498(4) 0.0814(4) 0.086(4) Uani 1 1 d D U . . .
H11A_4 H 0.099356 0.552116 0.098815 0.103 Uiso 1 1 calc R U . . .
H11B_4 H 0.117627 0.534496 0.059328 0.103 Uiso 1 1 calc R U . . .
C12_4 C 0.2933(5) 0.6788(5) 0.1721(4) 0.103(5) Uani 1 1 d D U . . .
C13_4 C 0.3177(6) 0.7105(6) 0.1546(5) 0.121(6) Uani 1 1 d D U . . .
H13_4 H 0.313375 0.716498 0.126807 0.145 Uiso 1 1 calc R U . . .
C14_4 C 0.3500(7) 0.7351(7) 0.1773(6) 0.151(9) Uani 1 1 d D U . . .
H14_4 H 0.367397 0.757167 0.164871 0.181 Uiso 1 1 calc R U . . .
C15_4 C 0.3553(9) 0.7260(9) 0.2176(6) 0.170(10) Uani 1 1 d D U . . .
H15_4 H 0.376042 0.742464 0.233329 0.204 Uiso 1 1 calc R U . . .
C16_4 C 0.3305(8) 0.6927(8) 0.2354(6) 0.143(8) Uani 1 1 d D U . . .
H16_4 H 0.335082 0.686187 0.262996 0.171 Uiso 1 1 calc R U . . .
C17_4 C 0.2985(7) 0.6687(7) 0.2127(4) 0.123(6) Uani 1 1 d D U . . .
H17_4 H 0.281125 0.646408 0.224797 0.147 Uiso 1 1 calc R U . . .
C18_4 C 0.1973(5) 0.6508(6) 0.1910(4) 0.102(4) Uani 1 1 d D U . . .
H18_4 H 0.208502 0.680343 0.198246 0.123 Uiso 1 1 calc R U . . .
O19_4 O 0.2045(4) 0.6238(4) 0.2244(3) 0.116(3) Uani 1 1 d D U . . .
C20_4 C 0.1668(6) 0.5940(5) 0.2292(6) 0.117(4) Uani 1 1 d D U . . .
H20_4 H 0.159216 0.592762 0.258425 0.141 Uiso 1 1 calc R U . . .
C21_4 C 0.1267(6) 0.6135(5) 0.2072(5) 0.109(4) Uani 1 1 d D U . . .
H21_4 H 0.112528 0.592730 0.187783 0.130 Uiso 1 1 calc R U . . .
C22_4 C 0.1459(5) 0.6533(5) 0.1866(4) 0.095(3) Uani 1 1 d D U . . .
H22_4 H 0.136166 0.655070 0.157777 0.114 Uiso 1 1 calc R U . . .
O23_4 O 0.1296(5) 0.6893(4) 0.2094(4) 0.115(4) Uani 1 1 d D U . . .
C24_4 C 0.0861(6) 0.6757(5) 0.2251(5) 0.121(5) Uani 1 1 d D U . . .
O25_4 O 0.0947(5) 0.6308(4) 0.2346(4) 0.123(4) Uani 1 1 d D U . . .
C26_4 C 0.0474(8) 0.6819(9) 0.1963(7) 0.160(8) Uani 1 1 d D U . . .
H26A_4 H 0.043181 0.712888 0.191034 0.240 Uiso 1 1 calc R U . . .
H26B_4 H 0.054039 0.666988 0.171017 0.240 Uiso 1 1 calc R U . . .
H26C_4 H 0.019553 0.669984 0.207866 0.240 Uiso 1 1 calc R U . . .
C27_4 C 0.0783(12) 0.6984(8) 0.2648(6) 0.180(11) Uani 1 1 d D U . . .
H27A_4 H 0.072184 0.729130 0.260005 0.269 Uiso 1 1 calc R U . . .
H27B_4 H 0.052175 0.685277 0.278343 0.269 Uiso 1 1 calc R U . . .
H27C_4 H 0.105360 0.695391 0.281863 0.269 Uiso 1 1 calc R U . . .
C28_4 C 0.1820(7) 0.5496(5) 0.2164(6) 0.119(5) Uani 1 1 d D U . . .
H28A_4 H 0.186408 0.548833 0.186980 0.143 Uiso 1 1 calc R U . . .
H28B_4 H 0.211211 0.542238 0.229649 0.143 Uiso 1 1 calc R U . . .
O29_4 O 0.1492(5) 0.5203(4) 0.2273(4) 0.132(4) Uani 1 1 d D U . . .
Si30_4 Si 0.1461(3) 0.4682(2) 0.2153(2) 0.149(2) Uani 1 1 d D U . . .
C31_4 C 0.0825(6) 0.4525(7) 0.2242(9) 0.197(12) Uani 1 1 d D U . . .
H31A_4 H 0.077939 0.421912 0.217706 0.296 Uiso 1 1 calc R U . . .
H31B_4 H 0.074756 0.457611 0.252400 0.296 Uiso 1 1 calc R U . . .
H31C_4 H 0.062881 0.470320 0.206922 0.296 Uiso 1 1 calc R U . . .
C32_4 C 0.1630(9) 0.4599(8) 0.1628(5) 0.170(9) Uani 1 1 d D U . . .
H32A_4 H 0.161077 0.429010 0.156212 0.255 Uiso 1 1 calc R U . . .
H32B_4 H 0.142733 0.476285 0.145062 0.255 Uiso 1 1 calc R U . . .
H32C_4 H 0.194341 0.469854 0.159227 0.255 Uiso 1 1 calc R U . . .
C33_4 C 0.1807(9) 0.4376(7) 0.2524(7) 0.182(8) Uani 1 1 d D U . . .
C34_4 C 0.1678(10) 0.4476(7) 0.2959(6) 0.215(13) Uani 1 1 d D U . . .
H34A_4 H 0.170550 0.478811 0.300712 0.323 Uiso 1 1 calc R U . . .
H34B_4 H 0.136401 0.438521 0.300606 0.323 Uiso 1 1 calc R U . . .
H34C_4 H 0.188192 0.431993 0.314185 0.323 Uiso 1 1 calc R U . . .
C35_4 C 0.2311(7) 0.4531(7) 0.2476(8) 0.212(12) Uani 1 1 d D U . . .
H35A_4 H 0.241154 0.447385 0.220123 0.318 Uiso 1 1 calc R U . . .
H35B_4 H 0.232971 0.484159 0.253142 0.318 Uiso 1 1 calc R U . . .
H35C_4 H 0.250528 0.437308 0.266601 0.318 Uiso 1 1 calc R U . . .
C36_4 C 0.1772(9) 0.3893(6) 0.2426(8) 0.257(18) Uani 1 1 d D U . . .
H36A_4 H 0.185689 0.384450 0.214566 0.386 Uiso 1 1 calc R U . . .
H36B_4 H 0.197660 0.372973 0.260306 0.386 Uiso 1 1 calc R U . . .
H36C_4 H 0.145869 0.379502 0.246727 0.386 Uiso 1 1 calc R U . . .
O1_5 O 0.3134(3) 0.6302(3) -0.0488(2) 0.069(2) Uani 1 1 d D U . . .
C2_5 C 0.3530(4) 0.6342(5) -0.0605(4) 0.072(3) Uani 1 1 d D U . . .
N3_5 N 0.3662(3) 0.6138(4) -0.0962(3) 0.071(3) Uani 1 1 d D U . . .
H3_5 H 0.346013 0.598179 -0.109330 0.086 Uiso 1 1 calc R U . . .
C4_5 C 0.4093(4) 0.6169(5) -0.1117(4) 0.073(3) Uani 1 1 d D U . . .
N5_5 N 0.4439(3) 0.6379(4) -0.0950(3) 0.070(3) Uani 1 1 d D U . . .
C6_5 C 0.4314(4) 0.6573(4) -0.0597(4) 0.071(3) Uani 1 1 d D U . . .
C7_5 C 0.3891(4) 0.6571(5) -0.0419(4) 0.071(3) Uani 1 1 d D U . . .
N8_5 N 0.3905(4) 0.6794(4) -0.0053(3) 0.077(3) Uani 1 1 d D U . . .
C9_5 C 0.4315(4) 0.6941(5) -0.0026(4) 0.076(3) Uani 1 1 d D U . . .
N10_5 N 0.4588(3) 0.6808(4) -0.0339(3) 0.077(3) Uani 1 1 d D U . . .
N11_5 N 0.4160(4) 0.5961(4) -0.1463(4) 0.086(4) Uani 1 1 d D U . . .
H11A_5 H 0.442917 0.596482 -0.157611 0.103 Uiso 1 1 calc R U . . .
H11B_5 H 0.393421 0.582027 -0.157852 0.103 Uiso 1 1 calc R U . . .
C12_5 C 0.4481(4) 0.7196(5) 0.0338(4) 0.081(3) Uani 1 1 d D U . . .
C13_5 C 0.4301(4) 0.7096(5) 0.0696(4) 0.091(4) Uani 1 1 d D U . . .
H13_5 H 0.409902 0.685806 0.072481 0.109 Uiso 1 1 calc R U . . .
C14_5 C 0.4421(5) 0.7356(5) 0.1029(4) 0.101(5) Uani 1 1 d D U . . .
H14_5 H 0.429590 0.729542 0.128467 0.122 Uiso 1 1 calc R U . . .
C15_5 C 0.4710(5) 0.7685(6) 0.0987(5) 0.099(5) Uani 1 1 d D U . . .
H15_5 H 0.478929 0.785649 0.121339 0.119 Uiso 1 1 calc R U . . .
C16_5 C 0.4897(5) 0.7780(5) 0.0610(4) 0.090(4) Uani 1 1 d D U . . .
H16_5 H 0.510813 0.801002 0.058016 0.108 Uiso 1 1 calc R U . . .
C17_5 C 0.4770(5) 0.7535(5) 0.0291(4) 0.087(4) Uani 1 1 d D U . . .
H17_5 H 0.488439 0.760089 0.003193 0.104 Uiso 1 1 calc R U . . .
C18_5 C 0.5074(4) 0.6911(4) -0.0385(5) 0.079(3) Uani 1 1 d D U . . .
H18_5 H 0.520049 0.694937 -0.010744 0.095 Uiso 1 1 calc R U . . .
O19_5 O 0.5132(4) 0.7312(3) -0.0587(3) 0.093(3) Uani 1 1 d D U . . .
C20_5 C 0.5380(5) 0.7256(6) -0.0944(5) 0.104(4) Uani 1 1 d D U . . .
H20_5 H 0.560933 0.749281 -0.096400 0.124 Uiso 1 1 calc R U . . .
C21_5 C 0.5623(5) 0.6835(5) -0.0915(5) 0.097(3) Uani 1 1 d D U . . .
H21_5 H 0.564854 0.667945 -0.117714 0.117 Uiso 1 1 calc R U . . .
C22_5 C 0.5372(4) 0.6576(5) -0.0592(4) 0.085(3) Uani 1 1 d D U . . .
H22_5 H 0.518327 0.634122 -0.071572 0.102 Uiso 1 1 calc R U . . .
O23_5 O 0.5699(3) 0.6402(4) -0.0317(3) 0.096(3) Uani 1 1 d D U . . .
C24_5 C 0.6143(5) 0.6533(5) -0.0471(5) 0.107(4) Uani 1 1 d D U . . .
O25_5 O 0.6060(3) 0.6901(4) -0.0710(4) 0.114(3) Uani 1 1 d D U . . .
C26_5 C 0.6353(7) 0.6168(6) -0.0683(7) 0.126(7) Uani 1 1 d D U . . .
H26A_5 H 0.639768 0.592764 -0.049481 0.190 Uiso 1 1 calc R U . . .
H26B_5 H 0.615331 0.607542 -0.090319 0.190 Uiso 1 1 calc R U . . .
H26C_5 H 0.664649 0.625836 -0.079069 0.190 Uiso 1 1 calc R U . . .
C27_5 C 0.6414(7) 0.6672(7) -0.0096(7) 0.133(6) Uani 1 1 d D U . . .
H27A_5 H 0.647392 0.641817 0.007283 0.199 Uiso 1 1 calc R U . . .
H27B_5 H 0.670243 0.680150 -0.017806 0.199 Uiso 1 1 calc R U . . .
H27C_5 H 0.623745 0.688416 0.005600 0.199 Uiso 1 1 calc R U . . .
C28_5 C 0.5044(7) 0.7303(7) -0.1285(5) 0.119(5) Uani 1 1 d D U . . .
H28A_5 H 0.483198 0.705409 -0.128769 0.143 Uiso 1 1 calc R U . . .
H28B_5 H 0.486391 0.757105 -0.124993 0.143 Uiso 1 1 calc R U . . .
O29_5 O 0.5282(6) 0.7320(6) -0.1647(4) 0.179(7) Uani 1 1 d D U . . .
Si30_5 Si 0.5153(5) 0.7196(5) -0.2095(3) 0.257(7) Uani 1 1 d D U . . .
C31_5 C 0.5629(9) 0.7344(13) -0.2437(8) 0.290(18) Uani 1 1 d D U . . .
H31A_5 H 0.554752 0.726646 -0.271355 0.435 Uiso 1 1 calc R U . . .
H31B_5 H 0.568407 0.765626 -0.242019 0.435 Uiso 1 1 calc R U . . .
H31C_5 H 0.590370 0.718746 -0.235576 0.435 Uiso 1 1 calc R U . . .
C32_5 C 0.5093(16) 0.6562(8) -0.2111(12) 0.35(2) Uani 1 1 d D U . . .
H32A_5 H 0.501282 0.647013 -0.238409 0.528 Uiso 1 1 calc R U . . .
H32B_5 H 0.538152 0.642867 -0.203075 0.528 Uiso 1 1 calc R U . . .
H32C_5 H 0.485391 0.647118 -0.192529 0.528 Uiso 1 1 calc R U . . .
C33_5 C 0.4595(11) 0.7434(16) -0.2257(12) 0.379(19) Uani 1 1 d D U . . .
C34_5 C 0.4658(15) 0.7929(14) -0.2224(12) 0.41(3) Uani 1 1 d D U . . .
H34A_5 H 0.472725 0.800707 -0.194528 0.618 Uiso 1 1 calc R U . . .
H34B_5 H 0.490941 0.801986 -0.239698 0.618 Uiso 1 1 calc R U . . .
H34C_5 H 0.437846 0.807458 -0.231071 0.618 Uiso 1 1 calc R U . . .
C35_5 C 0.4232(7) 0.7302(19) -0.1954(14) 0.49(4) Uani 1 1 d D U . . .
H35A_5 H 0.432253 0.739933 -0.168493 0.731 Uiso 1 1 calc R U . . .
H35B_5 H 0.394166 0.743551 -0.202854 0.731 Uiso 1 1 calc R U . . .
H35C_5 H 0.419935 0.698630 -0.195442 0.731 Uiso 1 1 calc R U . . .
C36_5 C 0.4488(12) 0.7298(19) -0.2686(11) 0.44(3) Uani 1 1 d D U . . .
H36A_5 H 0.473289 0.739172 -0.286286 0.666 Uiso 1 1 calc R U . . .
H36B_5 H 0.445908 0.698182 -0.269815 0.666 Uiso 1 1 calc R U . . .
H36C_5 H 0.420139 0.743104 -0.277227 0.666 Uiso 1 1 calc R U . . .
O1_6 O 0.2867(3) 0.5668(3) -0.1167(2) 0.070(2) Uani 1 1 d D U . . .
C2_6 C 0.2771(4) 0.5436(5) -0.1473(4) 0.068(3) Uani 1 1 d D U . . .
N3_6 N 0.2342(3) 0.5281(4) -0.1525(3) 0.070(3) Uani 1 1 d D U . . .
H3_6 H 0.213615 0.534800 -0.134509 0.084 Uiso 1 1 calc R U . . .
C4_6 C 0.2212(4) 0.5027(5) -0.1843(4) 0.070(3) Uani 1 1 d D U . . .
N5_6 N 0.2489(3) 0.4890(4) -0.2132(3) 0.076(3) Uani 1 1 d D U . . .
C6_6 C 0.2919(4) 0.5049(5) -0.2081(4) 0.072(3) Uani 1 1 d D U . . .
C7_6 C 0.3082(4) 0.5303(5) -0.1775(4) 0.070(3) Uani 1 1 d D U . . .
N8_6 N 0.3536(3) 0.5375(4) -0.1806(3) 0.075(3) Uani 1 1 d D U . . .
C9_6 C 0.3655(4) 0.5171(5) -0.2146(4) 0.078(3) Uani 1 1 d D U . . .
N10_6 N 0.3288(4) 0.4963(4) -0.2326(3) 0.080(3) Uani 1 1 d D U . . .
N11_6 N 0.1782(4) 0.4881(4) -0.1858(3) 0.078(3) Uani 1 1 d D U . . .
H11A_6 H 0.169547 0.470429 -0.205079 0.093 Uiso 1 1 calc R U . . .
H11B_6 H 0.158606 0.496265 -0.167359 0.093 Uiso 1 1 calc R U . . .
C12_6 C 0.4125(5) 0.5184(5) -0.2301(4) 0.097(4) Uani 1 1 d D U . . .
C13_6 C 0.4469(5) 0.5113(5) -0.2041(5) 0.103(5) Uani 1 1 d D U . . .
H13_6 H 0.440444 0.503316 -0.177210 0.124 Uiso 1 1 calc R U . . .
C14_6 C 0.4918(6) 0.5155(7) -0.2164(6) 0.140(7) Uani 1 1 d D U . . .
H14_6 H 0.516301 0.509405 -0.198545 0.168 Uiso 1 1 calc R U . . .
C15_6 C 0.4993(7) 0.5285(10) -0.2546(7) 0.178(9) Uani 1 1 d D U . . .
H15_6 H 0.529676 0.533684 -0.262743 0.214 Uiso 1 1 calc R U . . .
C16_6 C 0.4650(8) 0.5346(11) -0.2819(7) 0.187(10) Uani 1 1 d D U . . .
H16_6 H 0.471631 0.542304 -0.308914 0.225 Uiso 1 1 calc R U . . .
C17_6 C 0.4214(6) 0.5296(8) -0.2699(5) 0.141(7) Uani 1 1 d D U . . .
H17_6 H 0.397070 0.533577 -0.288494 0.169 Uiso 1 1 calc R U . . .
C18_6 C 0.3310(5) 0.4709(6) -0.2702(4) 0.100(4) Uani 1 1 d D U . . .
H18_6 H 0.362134 0.458293 -0.272836 0.120 Uiso 1 1 calc R U . . .
O19_6 O 0.3223(4) 0.4974(5) -0.3028(3) 0.122(4) Uani 1 1 d D U . . .
C20_6 C 0.2784(6) 0.4901(6) -0.3201(5) 0.122(4) Uani 1 1 d D U . . .
H20_6 H 0.281526 0.489177 -0.350018 0.146 Uiso 1 1 calc R U . . .
C21_6 C 0.2634(6) 0.4458(6) -0.3057(5) 0.113(4) Uani 1 1 d D U . . .
H21_6 H 0.231027 0.446012 -0.296731 0.136 Uiso 1 1 calc R U . . .
C22_6 C 0.2959(5) 0.4340(5) -0.2713(4) 0.096(3) Uani 1 1 d D U . . .
H22_6 H 0.280303 0.429366 -0.245055 0.115 Uiso 1 1 calc R U . . .
O23_6 O 0.3177(4) 0.3965(5) -0.2861(5) 0.150(5) Uani 1 1 d D U . . .
C24_6 C 0.2913(7) 0.3795(7) -0.3185(6) 0.144(6) Uani 1 1 d D U . . .
O25_6 O 0.2705(6) 0.4155(6) -0.3372(4) 0.154(5) Uani 1 1 d D U . . .
C26_6 C 0.2550(8) 0.3505(10) -0.3019(6) 0.159(10) Uani 1 1 d D U . . .
H26A_6 H 0.269147 0.325414 -0.288792 0.239 Uiso 1 1 calc R U . . .
H26B_6 H 0.237054 0.366559 -0.282164 0.239 Uiso 1 1 calc R U . . .
H26C_6 H 0.235177 0.340637 -0.323761 0.239 Uiso 1 1 calc R U . . .
C27_6 C 0.3196(13) 0.3551(9) -0.3478(10) 0.248(16) Uani 1 1 d D U . . .
H27A_6 H 0.333788 0.330284 -0.334303 0.372 Uiso 1 1 calc R U . . .
H27B_6 H 0.300397 0.344843 -0.369946 0.372 Uiso 1 1 calc R U . . .
H27C_6 H 0.343320 0.374167 -0.358339 0.372 Uiso 1 1 calc R U . . .
C28_6 C 0.2469(9) 0.5260(7) -0.3095(6) 0.162(7) Uani 1 1 d D U . . .
H28A_6 H 0.216712 0.519914 -0.321469 0.195 Uiso 1 1 calc R U . . .
H28B_6 H 0.243470 0.526838 -0.279998 0.195 Uiso 1 1 calc R U . . .
O29_6 O 0.2620(10) 0.5671(6) -0.3230(6) 0.252(10) Uani 1 1 d D U . . .
Si30_6 Si 0.2516(8) 0.6132(5) -0.2998(4) 0.298(8) Uani 1 1 d D U . . .
C31_6 C 0.2079(11) 0.6465(12) -0.3244(10) 0.34(2) Uani 1 1 d D U . . .
H31A_6 H 0.203518 0.673237 -0.309095 0.505 Uiso 1 1 calc R U . . .
H31B_6 H 0.217505 0.653660 -0.351765 0.505 Uiso 1 1 calc DR U . . .
H31C_6 H 0.179227 0.630382 -0.325574 0.505 Uiso 1 1 calc R U . . .
C32_6 C 0.2297(15) 0.6023(15) -0.2463(8) 0.34(2) Uani 1 1 d D U . . .
H32A_6 H 0.223677 0.629847 -0.232829 0.517 Uiso 1 1 calc R U . . .
H32B_6 H 0.201669 0.585286 -0.247826 0.517 Uiso 1 1 calc R U . . .
H32C_6 H 0.252739 0.586118 -0.231081 0.517 Uiso 1 1 calc R U . . .
C33_6 C 0.3080(12) 0.6408(13) -0.2960(14) 0.39(2) Uani 1 1 d D U . . .
C34_6 C 0.3240(13) 0.6524(12) -0.3383(15) 0.43(3) Uani 1 1 d D U . . .
H34A_6 H 0.300458 0.669483 -0.351981 0.639 Uiso 1 1 calc R U . . .
H34B_6 H 0.352052 0.669346 -0.336548 0.639 Uiso 1 1 calc R U . . .
H34C_6 H 0.329619 0.625822 -0.353564 0.639 Uiso 1 1 calc R U . . .
C35_6 C 0.3426(11) 0.6139(16) -0.2720(15) 0.49(4) Uani 1 1 d D U . . .
H35A_6 H 0.330412 0.607563 -0.245362 0.737 Uiso 1 1 calc R U . . .
H35B_6 H 0.348545 0.586715 -0.286235 0.737 Uiso 1 1 calc R U . . .
H35C_6 H 0.370978 0.630239 -0.269219 0.737 Uiso 1 1 calc R U . . .
C36_6 C 0.3027(17) 0.6846(13) -0.2738(16) 0.51(4) Uani 1 1 d D U . . .
H36A_6 H 0.292456 0.679391 -0.246309 0.762 Uiso 1 1 calc R U . . .
H36B_6 H 0.331961 0.699688 -0.273189 0.762 Uiso 1 1 calc R U . . .
H36C_6 H 0.280234 0.702478 -0.288035 0.762 Uiso 1 1 calc R U . . .
O1_7 O 0.1863(3) 0.5598(3) -0.0862(3) 0.075(2) Uani 1 1 d D U . . .
C2_7 C 0.1439(4) 0.5656(5) -0.0800(4) 0.074(3) Uani 1 1 d D U . . .
N3_7 N 0.1297(4) 0.5946(4) -0.0507(4) 0.084(3) Uani 1 1 d D U . . .
H3_7 H 0.150421 0.608977 -0.037053 0.100 Uiso 1 1 calc R U . . .
C4_7 C 0.0857(4) 0.6017(5) -0.0422(4) 0.077(3) Uani 1 1 d D U . . .
N5_7 N 0.0524(4) 0.5818(4) -0.0598(4) 0.084(3) Uani 1 1 d D U . . .
C6_7 C 0.0646(4) 0.5523(4) -0.0883(4) 0.079(3) Uani 1 1 d D U . . .
C7_7 C 0.1083(4) 0.5426(4) -0.0987(4) 0.075(3) Uani 1 1 d D U . . .
N8_7 N 0.1087(3) 0.5114(4) -0.1284(3) 0.075(3) Uani 1 1 d D U . . .
C9_7 C 0.0654(4) 0.5028(5) -0.1354(4) 0.078(3) Uani 1 1 d D U . . .
N10_7 N 0.0369(3) 0.5260(4) -0.1110(3) 0.077(3) Uani 1 1 d D U . . .
N11_7 N 0.0770(4) 0.6308(4) -0.0122(4) 0.090(4) Uani 1 1 d D U . . .
H11A_7 H 0.048845 0.635970 -0.004919 0.108 Uiso 1 1 calc R U . . .
H11B_7 H 0.099606 0.644389 -0.000173 0.108 Uiso 1 1 calc R U . . .
C12_7 C 0.0506(4) 0.4701(4) -0.1653(4) 0.077(3) Uani 1 1 d D U . . .
C13_7 C 0.0749(4) 0.4322(4) -0.1688(4) 0.084(4) Uani 1 1 d D U . . .
H13_7 H 0.100772 0.427241 -0.152155 0.100 Uiso 1 1 calc R U . . .
C14_7 C 0.0616(5) 0.4011(5) -0.1968(4) 0.084(4) Uani 1 1 d D U . . .
H14_7 H 0.078325 0.374931 -0.199375 0.101 Uiso 1 1 calc R U . . .
C15_7 C 0.0240(5) 0.4084(5) -0.2206(5) 0.095(4) Uani 1 1 d D U . . .
H15_7 H 0.015156 0.386837 -0.239413 0.114 Uiso 1 1 calc R U . . .
C16_7 C -0.0009(5) 0.4454(5) -0.2182(5) 0.091(4) Uani 1 1 d D U . . .
H16_7 H -0.026645 0.449706 -0.235177 0.109 Uiso 1 1 calc R U . . .
C17_7 C 0.0124(4) 0.4771(5) -0.1899(4) 0.085(4) Uani 1 1 d D U . . .
H17_7 H -0.004520 0.503174 -0.187574 0.103 Uiso 1 1 calc R U . . .
C18_7 C -0.0132(4) 0.5223(5) -0.1098(4) 0.083(3) Uani 1 1 d D U . . .
H18_7 H -0.021399 0.492093 -0.117946 0.100 Uiso 1 1 calc R U . . .
O19_7 O -0.0328(3) 0.5505(4) -0.1379(3) 0.097(3) Uani 1 1 d D U . . .
C20_7 C -0.0546(6) 0.5864(5) -0.1179(5) 0.108(4) Uani 1 1 d D U . . .
H20_7 H -0.085360 0.590952 -0.130103 0.130 Uiso 1 1 calc R U . . .
C21_7 C -0.0603(5) 0.5731(5) -0.0735(5) 0.105(4) Uani 1 1 d D U . . .
H21_7 H -0.048097 0.595937 -0.055094 0.126 Uiso 1 1 calc R U . . .
C22_7 C -0.0337(5) 0.5304(5) -0.0686(5) 0.091(3) Uani 1 1 d D U . . .
H22_7 H -0.009858 0.532420 -0.047134 0.110 Uiso 1 1 calc R U . . .
O23_7 O -0.0669(4) 0.4988(4) -0.0597(4) 0.117(4) Uani 1 1 d D U . . .
C24_7 C -0.1111(5) 0.5181(6) -0.0601(6) 0.128(5) Uani 1 1 d D U . . .
O25_7 O -0.1048(4) 0.5634(5) -0.0644(5) 0.142(5) Uani 1 1 d D U . . .
C26_7 C -0.1302(11) 0.5027(13) -0.1006(8) 0.216(13) Uani 1 1 d D U . . .
H26A_7 H -0.135379 0.471371 -0.099595 0.324 Uiso 1 1 calc R U . . .
H26B_7 H -0.158965 0.517505 -0.106196 0.324 Uiso 1 1 calc R U . . .
H26C_7 H -0.108429 0.509298 -0.121870 0.324 Uiso 1 1 calc R U . . .
C27_7 C -0.1372(9) 0.5026(12) -0.0246(9) 0.195(12) Uani 1 1 d D U . . .
H27A_7 H -0.139131 0.470935 -0.025188 0.292 Uiso 1 1 calc R U . . .
H27B_7 H -0.121702 0.511783 0.000128 0.292 Uiso 1 1 calc R U . . .
H27C_7 H -0.167875 0.514888 -0.025348 0.292 Uiso 1 1 calc R U . . .
C28_7 C -0.0271(7) 0.6275(6) -0.1227(6) 0.127(5) Uani 1 1 d D U . . .
H28A_7 H -0.041953 0.651525 -0.108180 0.152 Uiso 1 1 calc R U . . .
H28B_7 H 0.003639 0.623327 -0.111038 0.152 Uiso 1 1 calc DR U . . .
O29_7 O -0.0235(6) 0.6381(5) -0.1644(5) 0.172(6) Uani 1 1 d D U . . .
Si30_7 Si 0.0134(5) 0.6667(4) -0.1876(4) 0.214(4) Uani 1 1 d D U . . .
C31_7 C -0.0157(12) 0.6803(13) -0.2391(9) 0.33(2) Uani 1 1 d D U . . .
H31A_7 H 0.004885 0.697954 -0.255296 0.496 Uiso 1 1 calc R U . . .
H31B_7 H -0.022724 0.653402 -0.253392 0.496 Uiso 1 1 calc R U . . .
H31C_7 H -0.043837 0.696410 -0.234323 0.496 Uiso 1 1 calc R U . . .
C32_7 C 0.0270(9) 0.7198(7) -0.1683(11) 0.276(18) Uani 1 1 d D U . . .
H32A_7 H 0.049867 0.733341 -0.185391 0.414 Uiso 1 1 calc R U . . .
H32B_7 H -0.000509 0.737636 -0.168085 0.414 Uiso 1 1 calc R U . . .
H32C_7 H 0.038953 0.717102 -0.140838 0.414 Uiso 1 1 calc R U . . .
C33_7 C 0.0643(11) 0.6340(12) -0.2017(12) 0.340(18) Uani 1 1 d D U . . .
C34_7 C 0.0514(15) 0.5907(11) -0.2204(13) 0.49(4) Uani 1 1 d D U . . .
H34A_7 H 0.037295 0.595587 -0.246783 0.731 Uiso 1 1 calc R U . . .
H34B_7 H 0.078767 0.572961 -0.223633 0.731 Uiso 1 1 calc R U . . .
H34C_7 H 0.029947 0.575648 -0.202936 0.731 Uiso 1 1 calc R U . . .
C35_7 C 0.0858(7) 0.6232(11) -0.1613(12) 0.40(3) Uani 1 1 d D U . . .
H35A_7 H 0.094846 0.650007 -0.147719 0.600 Uiso 1 1 calc R U . . .
H35B_7 H 0.063778 0.607654 -0.144704 0.600 Uiso 1 1 calc DR U . . .
H35C_7 H 0.112598 0.604967 -0.165400 0.600 Uiso 1 1 calc R U . . .
C36_7 C 0.0989(11) 0.6591(14) -0.2276(13) 0.45(4) Uani 1 1 d D U . . .
H36A_7 H 0.085163 0.666118 -0.253657 0.672 Uiso 1 1 calc R U . . .
H36B_7 H 0.107542 0.685929 -0.213760 0.672 Uiso 1 1 calc R U . . .
H36C_7 H 0.125992 0.641242 -0.231647 0.672 Uiso 1 1 calc R U . . .
O1_8 O 0.2119(3) 0.6279(3) -0.0183(3) 0.072(2) Uani 1 1 d D U . . .
C2_8 C 0.2201(4) 0.6574(5) 0.0068(4) 0.070(3) Uani 1 1 d D U . . .
N3_8 N 0.2621(4) 0.6752(4) 0.0100(3) 0.077(3) Uani 1 1 d D U . . .
H3_8 H 0.283290 0.665004 -0.005913 0.092 Uiso 1 1 calc R U . . .
C4_8 C 0.2744(4) 0.7078(5) 0.0359(4) 0.073(3) Uani 1 1 d D U . . .
N5_8 N 0.2451(3) 0.7276(4) 0.0605(4) 0.076(3) Uani 1 1 d D U . . .
C6_8 C 0.2030(4) 0.7113(5) 0.0566(4) 0.075(3) Uani 1 1 d D U . . .
C7_8 C 0.1884(4) 0.6775(5) 0.0330(4) 0.076(3) Uani 1 1 d D U . . .
N8_8 N 0.1429(3) 0.6690(4) 0.0387(3) 0.076(3) Uani 1 1 d D U . . .
C9_8 C 0.1296(4) 0.6989(5) 0.0647(4) 0.081(4) Uani 1 1 d D U . . .
N10_8 N 0.1653(4) 0.7244(4) 0.0774(4) 0.081(3) Uani 1 1 d D U . . .
N11_8 N 0.3171(4) 0.7212(4) 0.0359(4) 0.086(3) Uani 1 1 d D U . . .
H11A_8 H 0.325564 0.742549 0.051748 0.103 Uiso 1 1 calc R U . . .
H11B_8 H 0.337008 0.708707 0.020082 0.103 Uiso 1 1 calc R U . . .
C12_8 C 0.0828(4) 0.6990(5) 0.0804(5) 0.092(4) Uani 1 1 d D U . . .
C13_8 C 0.0613(5) 0.6611(5) 0.0865(4) 0.101(5) Uani 1 1 d D U . . .
H13_8 H 0.077649 0.634941 0.082752 0.122 Uiso 1 1 calc R U . . .
C14_8 C 0.0164(5) 0.6588(5) 0.0978(5) 0.097(4) Uani 1 1 d D U . . .
H14_8 H 0.001980 0.631701 0.101877 0.116 Uiso 1 1 calc R U . . .
C15_8 C -0.0073(5) 0.6976(5) 0.1032(6) 0.101(5) Uani 1 1 d D U . . .
H15_8 H -0.038171 0.697166 0.111435 0.122 Uiso 1 1 calc R U . . .
C16_8 C 0.0136(5) 0.7353(5) 0.0967(6) 0.108(5) Uani 1 1 d D U . . .
H16_8 H -0.003080 0.761429 0.099791 0.130 Uiso 1 1 calc R U . . .
C17_8 C 0.0597(5) 0.7375(5) 0.0855(5) 0.093(4) Uani 1 1 d D U . . .
H17_8 H 0.074306 0.764528 0.081583 0.112 Uiso 1 1 calc R U . . .
C18_8 C 0.1606(5) 0.7659(5) 0.1017(5) 0.105(4) Uani 1 1 d D U . . .
H18_8 H 0.137667 0.761161 0.123353 0.126 Uiso 1 1 calc R U . . .
O19_8 O 0.1466(4) 0.7994(4) 0.0781(4) 0.109(3) Uani 1 1 d D U . . .
C20_8 C 0.1846(6) 0.8254(6) 0.0641(5) 0.126(4) Uani 1 1 d D U . . .
H20_8 H 0.175236 0.856422 0.065833 0.151 Uiso 1 1 calc R U . . .
C21_8 C 0.2214(7) 0.8179(6) 0.0964(6) 0.141(5) Uani 1 1 d D U . . .
H21_8 H 0.251687 0.812834 0.083856 0.170 Uiso 1 1 calc R U . . .
C22_8 C 0.2065(6) 0.7779(7) 0.1213(5) 0.134(5) Uani 1 1 d D U . . .
H22_8 H 0.229170 0.753981 0.123862 0.161 Uiso 1 1 calc R U . . .
O23_8 O 0.1928(5) 0.7992(6) 0.1591(5) 0.178(7) Uani 1 1 d D U . . .
C24_8 C 0.2238(7) 0.8338(8) 0.1636(7) 0.208(9) Uani 1 1 d D U . . .
O25_8 O 0.2234(6) 0.8530(6) 0.1238(6) 0.196(7) Uani 1 1 d D U . . .
C26_8 C 0.2726(7) 0.8239(14) 0.1736(8) 0.257(16) Uani 1 1 d D U . . .
H26A_8 H 0.289731 0.851006 0.175695 0.386 Uiso 1 1 calc R U . . .
H26B_8 H 0.274241 0.808358 0.199181 0.386 Uiso 1 1 calc DR U . . .
H26C_8 H 0.285569 0.805934 0.152283 0.386 Uiso 1 1 calc R U . . .
C27_8 C 0.2018(10) 0.8643(14) 0.1930(12) 0.30(2) Uani 1 1 d D U . . .
H27A_8 H 0.221649 0.889328 0.197477 0.453 Uiso 1 1 calc R U . . .
H27B_8 H 0.172576 0.874230 0.181990 0.453 Uiso 1 1 calc R U . . .
H27C_8 H 0.196732 0.849336 0.218475 0.453 Uiso 1 1 calc R U . . .
C28_8 C 0.1979(6) 0.8167(7) 0.0212(5) 0.125(5) Uani 1 1 d D U . . .
H28A_8 H 0.224886 0.834299 0.014458 0.150 Uiso 1 1 calc R U . . .
H28B_8 H 0.206280 0.785808 0.018303 0.150 Uiso 1 1 calc R U . . .
O29_8 O 0.1615(5) 0.8267(5) -0.0067(5) 0.169(6) Uani 1 1 d D U . . .
Si30_8 Si 0.1539(3) 0.8052(3) -0.0527(3) 0.165(3) Uani 1 1 d D U . . .
C31_8 C 0.1981(6) 0.8323(10) -0.0851(9) 0.210(12) Uani 1 1 d D U . . .
H31A_8 H 0.195687 0.821240 -0.112586 0.315 Uiso 1 1 calc R U . . .
H31B_8 H 0.192962 0.863633 -0.085097 0.315 Uiso 1 1 calc R U . . .
H31C_8 H 0.228408 0.826077 -0.074266 0.315 Uiso 1 1 calc R U . . .
C32_8 C 0.1657(7) 0.7463(6) -0.0529(7) 0.168(9) Uani 1 1 d D U . . .
H32A_8 H 0.160942 0.734818 -0.079995 0.252 Uiso 1 1 calc R U . . .
H32B_8 H 0.197191 0.741251 -0.044457 0.252 Uiso 1 1 calc R U . . .
H32C_8 H 0.145116 0.731750 -0.034186 0.252 Uiso 1 1 calc R U . . .
C33_8 C 0.0965(7) 0.8191(7) -0.0696(7) 0.162(6) Uani 1 1 d D U . . .
C34_8 C 0.0886(8) 0.8686(7) -0.0691(7) 0.216(13) Uani 1 1 d D U . . .
H34A_8 H 0.110078 0.882606 -0.087297 0.324 Uiso 1 1 calc R U . . .
H34B_8 H 0.057449 0.874833 -0.078000 0.324 Uiso 1 1 calc R U . . .
H34C_8 H 0.093141 0.879607 -0.041801 0.324 Uiso 1 1 calc R U . . .
C35_8 C 0.0624(5) 0.7978(8) -0.0409(7) 0.171(9) Uani 1 1 d D U . . .
H35A_8 H 0.067375 0.808755 -0.013628 0.256 Uiso 1 1 calc R U . . .
H35B_8 H 0.031425 0.804572 -0.049691 0.256 Uiso 1 1 calc R U . . .
H35C_8 H 0.066844 0.766320 -0.041184 0.256 Uiso 1 1 calc R U . . .
C36_8 C 0.0892(8) 0.8021(8) -0.1128(6) 0.199(12) Uani 1 1 d D U . . .
H36A_8 H 0.111103 0.815966 -0.130775 0.298 Uiso 1 1 calc R U . . .
H36B_8 H 0.093706 0.770721 -0.113266 0.298 Uiso 1 1 calc R U . . .
H36C_8 H 0.058287 0.808973 -0.121773 0.298 Uiso 1 1 calc R U . . .
O1_9 O 0.6814(3) 0.5041(4) 0.4791(3) 0.102(3) Uani 1 1 d D U . . .
C2_9 C 0.6497(5) 0.4929(6) 0.5028(4) 0.097(4) Uani 1 1 d D U . . .
N3_9 N 0.6605(4) 0.4710(6) 0.5372(4) 0.106(4) Uani 1 1 d D U . . .
H3_9 H 0.689152 0.464192 0.541605 0.127 Uiso 1 1 calc R U . . .
C4_9 C 0.6288(5) 0.4589(8) 0.5652(5) 0.120(6) Uani 1 1 d D U . . .
N5_9 N 0.5843(4) 0.4711(7) 0.5646(4) 0.117(5) Uani 1 1 d D U . . .
C6_9 C 0.5743(5) 0.4908(7) 0.5292(4) 0.110(5) Uani 1 1 d D U . . .
C7_9 C 0.6037(4) 0.5041(7) 0.5000(5) 0.101(5) Uani 1 1 d D U . . .
N8_9 N 0.5805(4) 0.5245(5) 0.4682(4) 0.093(3) Uani 1 1 d D U . . .
C9_9 C 0.5387(5) 0.5276(7) 0.4831(5) 0.103(5) Uani 1 1 d D U . . .
N10_9 N 0.5320(4) 0.5079(6) 0.5194(4) 0.115(4) Uani 1 1 d D U . . .
N11_9 N 0.6434(5) 0.4359(9) 0.5959(5) 0.165(9) Uani 1 1 d D U . . .
H11A_9 H 0.624558 0.428856 0.615239 0.198 Uiso 1 1 calc R U . . .
H11B_9 H 0.671932 0.427587 0.597096 0.198 Uiso 1 1 calc R U . . .
C12_9 C 0.5017(5) 0.5482(5) 0.4596(5) 0.104(4) Uani 1 1 d D U . . .
C13_9 C 0.5005(5) 0.5441(5) 0.4195(5) 0.108(5) Uani 1 1 d D U . . .
H13_9 H 0.522265 0.526353 0.406453 0.130 Uiso 1 1 calc R U . . .
C14_9 C 0.4669(5) 0.5660(6) 0.3964(6) 0.114(5) Uani 1 1 d D U . . .
H14_9 H 0.466180 0.562971 0.367952 0.137 Uiso 1 1 calc R U . . .
C15_9 C 0.4358(6) 0.5913(7) 0.4152(7) 0.133(6) Uani 1 1 d D U . . .
H15_9 H 0.413238 0.605998 0.399884 0.159 Uiso 1 1 calc R U . . .
C16_9 C 0.4366(7) 0.5958(9) 0.4561(7) 0.155(8) Uani 1 1 d D U . . .
H16_9 H 0.415071 0.614092 0.468651 0.186 Uiso 1 1 calc R U . . .
C17_9 C 0.4686(6) 0.5738(7) 0.4797(6) 0.128(6) Uani 1 1 d D U . . .
H17_9 H 0.468377 0.575948 0.508191 0.154 Uiso 1 1 calc R U . . .
C18_9 C 0.4894(6) 0.5094(8) 0.5413(6) 0.146(6) Uani 1 1 d D U . . .
H18_9 H 0.463183 0.509865 0.521970 0.175 Uiso 1 1 calc R U . . .
O19_9 O 0.4873(6) 0.5454(7) 0.5669(5) 0.175(6) Uani 1 1 d D U . . .
C20_9 C 0.4930(10) 0.5348(9) 0.6088(6) 0.204(8) Uani 1 1 d D U . . .
H20_9 H 0.467212 0.547007 0.624652 0.245 Uiso 1 1 calc R U . . .
C21_9 C 0.4930(7) 0.4862(9) 0.6119(6) 0.182(7) Uani 1 1 d D U . . .
H21_9 H 0.522500 0.475565 0.623292 0.219 Uiso 1 1 calc R U . . .
C22_9 C 0.4858(6) 0.4694(8) 0.5693(5) 0.161(6) Uani 1 1 d D U . . .
H22_9 H 0.505858 0.444555 0.561753 0.193 Uiso 1 1 calc R U . . .
O23_9 O 0.4382(4) 0.4599(6) 0.5685(4) 0.140(5) Uani 1 1 d D U . . .
C24_9 C 0.4262(6) 0.4464(9) 0.6086(6) 0.164(7) Uani 1 1 d D U . . .
O25_9 O 0.4558(6) 0.4700(10) 0.6344(5) 0.227(9) Uani 1 1 d D U . . .
C26_9 C 0.4334(10) 0.3987(10) 0.6145(9) 0.198(9) Uani 1 1 d D U . . .
H26A_9 H 0.412974 0.382599 0.596622 0.297 Uiso 1 1 calc R U . . .
H26B_9 H 0.464989 0.391353 0.608274 0.297 Uiso 1 1 calc R U . . .
H26C_9 H 0.427046 0.391080 0.642470 0.297 Uiso 1 1 calc R U . . .
C27_9 C 0.3794(7) 0.4638(12) 0.6164(8) 0.193(11) Uani 1 1 d D U . . .
H27A_9 H 0.357347 0.448606 0.599334 0.289 Uiso 1 1 calc R U . . .
H27B_9 H 0.371747 0.459248 0.644713 0.289 Uiso 1 1 calc R U . . .
H27C_9 H 0.378650 0.494790 0.610326 0.289 Uiso 1 1 calc R U . . .
C28_9 C 0.5379(10) 0.5539(9) 0.6237(10) 0.202(9) Uani 1 1 d D U . . .
H28A_9 H 0.544092 0.544891 0.651794 0.242 Uiso 1 1 calc R U . . .
H28B_9 H 0.563324 0.543992 0.606692 0.242 Uiso 1 1 calc R U . . .
O29_9 O 0.5332(8) 0.6005(7) 0.6213(6) 0.213(7) Uani 1 1 d D U . . .
Si30_9 Si 0.5609(6) 0.6358(5) 0.5956(4) 0.246(5) Uani 1 1 d D U . . .
C31_9 C 0.6109(9) 0.6565(12) 0.6265(9) 0.249(15) Uani 1 1 d D U . . .
H31A_9 H 0.627760 0.677961 0.610785 0.373 Uiso 1 1 calc R U . . .
H31B_9 H 0.599764 0.669998 0.651157 0.373 Uiso 1 1 calc R U . . .
H31C_9 H 0.631036 0.632333 0.633356 0.373 Uiso 1 1 calc R U . . .
C32_9 C 0.5782(12) 0.6136(10) 0.5467(8) 0.232(15) Uani 1 1 d D U . . .
H32A_9 H 0.595011 0.635655 0.531707 0.348 Uiso 1 1 calc R U . . .
H32B_9 H 0.597714 0.588252 0.550932 0.348 Uiso 1 1 calc R U . . .
H32C_9 H 0.551187 0.605021 0.531278 0.348 Uiso 1 1 calc R U . . .
C33_9 C 0.5187(13) 0.6828(11) 0.5899(11) 0.286(14) Uani 1 1 d D U . . .
C34_9 C 0.5034(13) 0.7011(9) 0.6312(12) 0.38(3) Uani 1 1 d D U . . .
H34A_9 H 0.488955 0.678068 0.646833 0.566 Uiso 1 1 calc R U . . .
H34B_9 H 0.529904 0.712101 0.645969 0.566 Uiso 1 1 calc R U . . .
H34C_9 H 0.481654 0.724690 0.626883 0.566 Uiso 1 1 calc R U . . .
C35_9 C 0.4773(11) 0.6674(14) 0.5642(11) 0.40(3) Uani 1 1 d D U . . .
H35A_9 H 0.461032 0.644555 0.578596 0.607 Uiso 1 1 calc R U . . .
H35B_9 H 0.456831 0.691822 0.559282 0.607 Uiso 1 1 calc R U . . .
H35C_9 H 0.488060 0.656007 0.538425 0.607 Uiso 1 1 calc R U . . .
C36_9 C 0.5415(16) 0.7180(9) 0.5648(11) 0.34(2) Uani 1 1 d D U . . .
H36A_9 H 0.550837 0.705781 0.538935 0.515 Uiso 1 1 calc R U . . .
H36B_9 H 0.519914 0.741647 0.560070 0.515 Uiso 1 1 calc R U . . .
H36C_9 H 0.568164 0.729058 0.579156 0.515 Uiso 1 1 calc R U . . .
O1_10 O 0.7548(4) 0.4617(6) 0.5328(3) 0.127(4) Uani 1 1 d D U . . .
C2_10 C 0.7843(5) 0.4488(9) 0.5577(5) 0.131(7) Uani 1 1 d D U . . .
N3_10 N 0.8293(4) 0.4556(6) 0.5537(4) 0.111(5) Uani 1 1 d D U . . .
H3_10 H 0.838196 0.468872 0.531719 0.133 Uiso 1 1 calc R U . . .
C4_10 C 0.8622(5) 0.4440(7) 0.5802(5) 0.105(5) Uani 1 1 d D U . . .
N5_10 N 0.8544(4) 0.4263(5) 0.6157(4) 0.095(4) Uani 1 1 d D U . . .
C6_10 C 0.8098(4) 0.4171(6) 0.6210(4) 0.096(4) Uani 1 1 d D U . . .
C7_10 C 0.7748(5) 0.4261(9) 0.5939(5) 0.126(7) Uani 1 1 d D U . . .
N8_10 N 0.7335(4) 0.4100(7) 0.6099(4) 0.121(5) Uani 1 1 d D U . . .
C9_10 C 0.7436(5) 0.3961(7) 0.6450(5) 0.104(5) Uani 1 1 d D U . . .
N10_10 N 0.7911(4) 0.3968(5) 0.6539(4) 0.098(4) Uani 1 1 d D U . . .
N11_10 N 0.9050(4) 0.4559(5) 0.5725(4) 0.108(5) Uani 1 1 d D U . . .
H11A_10 H 0.926472 0.451904 0.590709 0.129 Uiso 1 1 calc R U . . .
H11B_10 H 0.911739 0.467789 0.549278 0.129 Uiso 1 1 calc R U . . .
C12_10 C 0.7087(5) 0.3764(6) 0.6709(4) 0.109(5) Uani 1 1 d D U . . .
C13_10 C 0.6773(5) 0.3498(6) 0.6542(6) 0.118(5) Uani 1 1 d D U . . .
H13_10 H 0.679179 0.342367 0.626545 0.141 Uiso 1 1 calc R U . . .
C14_10 C 0.6423(6) 0.3334(7) 0.6776(6) 0.138(6) Uani 1 1 d D U . . .
H14_10 H 0.620546 0.314497 0.665838 0.165 Uiso 1 1 calc R U . . .
C15_10 C 0.6386(7) 0.3443(8) 0.7183(6) 0.140(7) Uani 1 1 d D U . . .
H15_10 H 0.614449 0.333021 0.733903 0.168 Uiso 1 1 calc R U . . .
C16_10 C 0.6713(7) 0.3722(8) 0.7359(6) 0.133(6) Uani 1 1 d D U . . .
H16_10 H 0.669166 0.380200 0.763401 0.160 Uiso 1 1 calc R U . . .
C17_10 C 0.7064(6) 0.3877(7) 0.7123(5) 0.116(5) Uani 1 1 d D U . . .
H17_10 H 0.729050 0.405870 0.723800 0.139 Uiso 1 1 calc R U . . .
C18_10 C 0.8112(5) 0.3832(6) 0.6913(5) 0.104(4) Uani 1 1 d D U . . .
H18_10 H 0.792565 0.359178 0.702806 0.124 Uiso 1 1 calc R U . . .
O19_10 O 0.8121(5) 0.4178(4) 0.7185(3) 0.118(3) Uani 1 1 d D U . . .
C20_10 C 0.8555(7) 0.4353(6) 0.7226(6) 0.128(5) Uani 1 1 d D U . . .
H20_10 H 0.863229 0.440729 0.751490 0.154 Uiso 1 1 calc R U . . .
C21_10 C 0.8889(6) 0.4041(5) 0.7037(5) 0.111(4) Uani 1 1 d D U . . .
H21_10 H 0.907008 0.419033 0.682521 0.133 Uiso 1 1 calc R U . . .
C22_10 C 0.8611(5) 0.3669(5) 0.6854(5) 0.105(4) Uani 1 1 d D U . . .
H22_10 H 0.869249 0.358767 0.657324 0.126 Uiso 1 1 calc R U . . .
O23_10 O 0.8674(4) 0.3339(4) 0.7146(4) 0.112(4) Uani 1 1 d D U . . .
C24_10 C 0.9107(6) 0.3386(5) 0.7319(6) 0.123(5) Uani 1 1 d D U . . .
O25_10 O 0.9184(6) 0.3842(4) 0.7329(6) 0.166(6) Uani 1 1 d D U . . .
C26_10 C 0.9111(8) 0.3198(7) 0.7730(6) 0.132(6) Uani 1 1 d D U . . .
H26A_10 H 0.941451 0.323185 0.784881 0.198 Uiso 1 1 calc R U . . .
H26B_10 H 0.888788 0.334800 0.789603 0.198 Uiso 1 1 calc R U . . .
H26C_10 H 0.903475 0.288971 0.771458 0.198 Uiso 1 1 calc R U . . .
C27_10 C 0.9450(6) 0.3200(7) 0.7024(6) 0.131(6) Uani 1 1 d D U . . .
H27A_10 H 0.975735 0.322895 0.713681 0.197 Uiso 1 1 calc R U . . .
H27B_10 H 0.938339 0.289360 0.697710 0.197 Uiso 1 1 calc R U . . .
H27C_10 H 0.943125 0.335830 0.676947 0.197 Uiso 1 1 calc R U . . .
C28_10 C 0.8550(12) 0.4780(6) 0.6981(8) 0.190(10) Uani 1 1 d D U . . .
H28A_10 H 0.880787 0.479209 0.679211 0.228 Uiso 1 1 calc R U . . .
H28B_10 H 0.826212 0.481276 0.682868 0.228 Uiso 1 1 calc R U . . .
Si30_10 Si 0.8813(9) 0.5530(5) 0.7294(7) 0.370(11) Uani 1 1 d D U . . .
O29_10 O 0.8588(13) 0.5074(6) 0.7260(8) 0.322(13) Uani 1 1 d D U . . .
C31_10 C 0.9435(11) 0.5506(15) 0.7465(15) 0.46(3) Uani 1 1 d D U . . .
H31A_10 H 0.955788 0.580032 0.748026 0.685 Uiso 1 1 calc R U . . .
H31B_10 H 0.945351 0.536954 0.772997 0.685 Uiso 1 1 calc R U . . .
H31C_10 H 0.961036 0.533662 0.727163 0.685 Uiso 1 1 calc R U . . .
C32_10 C 0.8843(14) 0.5860(12) 0.6803(10) 0.33(2) Uani 1 1 d D U . . .
H32A_10 H 0.898968 0.613946 0.685678 0.500 Uiso 1 1 calc R U . . .
H32B_10 H 0.901988 0.570032 0.660356 0.500 Uiso 1 1 calc R U . . .
H32C_10 H 0.853528 0.590954 0.669906 0.500 Uiso 1 1 calc R U . . .
C33_10 C 0.8493(13) 0.5874(12) 0.7664(11) 0.390(18) Uani 1 1 d D U . . .
C34_10 C 0.8503(16) 0.5638(15) 0.8080(8) 0.44(3) Uani 1 1 d D U . . .
H34A_10 H 0.881847 0.561034 0.817263 0.657 Uiso 1 1 calc R U . . .
H34B_10 H 0.832962 0.580607 0.827534 0.657 Uiso 1 1 calc R U . . .
H34C_10 H 0.836848 0.534947 0.805137 0.657 Uiso 1 1 calc R U . . .
C35_10 C 0.8000(11) 0.5917(12) 0.7518(12) 0.35(2) Uani 1 1 d D U . . .
H35A_10 H 0.787087 0.562876 0.747277 0.521 Uiso 1 1 calc R U . . .
H35B_10 H 0.782115 0.606908 0.772167 0.521 Uiso 1 1 calc R U . . .
H35C_10 H 0.799186 0.608168 0.726641 0.521 Uiso 1 1 calc R U . . .
C36_10 C 0.8701(15) 0.6327(10) 0.7737(13) 0.42(3) Uani 1 1 d D U . . .
H36A_10 H 0.901548 0.629618 0.783050 0.632 Uiso 1 1 calc R U . . .
H36B_10 H 0.869463 0.649269 0.748609 0.632 Uiso 1 1 calc R U . . .
H36C_10 H 0.852392 0.648008 0.794134 0.632 Uiso 1 1 calc R U . . .
O1_11 O 0.8356(3) 0.5042(4) 0.4811(3) 0.097(3) Uani 1 1 d D U . . .
C2_11 C 0.8666(5) 0.5282(6) 0.4681(5) 0.097(4) Uani 1 1 d D U . . .
N3_11 N 0.8560(4) 0.5593(5) 0.4408(4) 0.093(3) Uani 1 1 d D U . . .
H3_11 H 0.827579 0.561297 0.432783 0.112 Uiso 1 1 calc R U . . .
C4_11 C 0.8866(5) 0.5877(6) 0.4250(5) 0.098(4) Uani 1 1 d D U . . .
N5_11 N 0.9311(4) 0.5880(5) 0.4341(5) 0.105(4) Uani 1 1 d D U . . .
C6_11 C 0.9422(5) 0.5559(6) 0.4604(5) 0.108(5) Uani 1 1 d D U . . .
C7_11 C 0.9142(5) 0.5245(6) 0.4756(5) 0.104(5) Uani 1 1 d D U . . .
N8_11 N 0.9367(4) 0.4979(6) 0.5027(5) 0.119(5) Uani 1 1 d D U . . .
C9_11 C 0.9797(5) 0.5093(7) 0.4989(6) 0.125(6) Uani 1 1 d D U . . .
N10_11 N 0.9851(4) 0.5447(5) 0.4745(4) 0.105(4) Uani 1 1 d D U . . .
N11_11 N 0.8732(4) 0.6159(5) 0.3981(5) 0.107(4) Uani 1 1 d D U . . .
H11A_11 H 0.892986 0.633628 0.387111 0.129 Uiso 1 1 calc R U . . .
H11B_11 H 0.844384 0.617228 0.390917 0.129 Uiso 1 1 calc R U . . .
C12_11 C 1.0160(5) 0.4909(8) 0.5265(5) 0.146(7) Uani 1 1 d D U . . .
C13_11 C 1.0155(6) 0.4475(8) 0.5303(6) 0.161(8) Uani 1 1 d D U . . .
H13_11 H 0.993434 0.430577 0.516422 0.193 Uiso 1 1 calc R U . . .
C14_11 C 1.0485(7) 0.4276(9) 0.5552(7) 0.190(10) Uani 1 1 d D U . . .
H14_11 H 1.048974 0.397014 0.558058 0.228 Uiso 1 1 calc R U . . .
C15_11 C 1.0797(8) 0.4526(11) 0.5752(7) 0.194(10) Uani 1 1 d D U . . .
H15_11 H 1.101391 0.439269 0.592491 0.233 Uiso 1 1 calc R U . . .
C16_11 C 1.0800(8) 0.4976(11) 0.5703(8) 0.202(11) Uani 1 1 d D U . . .
H16_11 H 1.102182 0.514763 0.583743 0.243 Uiso 1 1 calc R U . . .
C17_11 C 1.0474(6) 0.5170(9) 0.5455(6) 0.175(8) Uani 1 1 d D U . . .
H17_11 H 1.046978 0.547482 0.541759 0.210 Uiso 1 1 calc R U . . .
C18_11 C 1.0278(5) 0.5660(7) 0.4656(5) 0.124(4) Uani 1 1 d D U . . .
H18_11 H 1.052885 0.544283 0.467542 0.149 Uiso 1 1 calc R U . . .
O19_11 O 1.0362(5) 0.5997(6) 0.4937(5) 0.161(5) Uani 1 1 d D U . . .
C20_11 C 1.0310(8) 0.6425(8) 0.4770(7) 0.166(6) Uani 1 1 d D U . . .
H20_11 H 1.056849 0.661955 0.484435 0.199 Uiso 1 1 calc R U . . .
C21_11 C 1.0274(7) 0.6354(6) 0.4311(6) 0.138(5) Uani 1 1 d D U . . .
H21_11 H 0.998573 0.648201 0.420414 0.166 Uiso 1 1 calc R U . . .
C22_11 C 1.0285(6) 0.5868(6) 0.4235(6) 0.122(4) Uani 1 1 d D U . . .
H22_11 H 1.003421 0.576500 0.405447 0.147 Uiso 1 1 calc R U . . .
O23_11 O 1.0736(5) 0.5802(5) 0.4067(5) 0.142(5) Uani 1 1 d D U . . .
C24_11 C 1.0942(6) 0.6195(6) 0.3984(7) 0.151(7) Uani 1 1 d D U . . .
O25_11 O 1.0652(5) 0.6529(5) 0.4109(6) 0.156(5) Uani 1 1 d D U . . .
C26_11 C 1.1102(14) 0.6237(15) 0.3568(10) 0.276(18) Uani 1 1 d D U . . .
H26A_11 H 1.124306 0.652110 0.353193 0.413 Uiso 1 1 calc R U . . .
H26B_11 H 1.132579 0.600968 0.351344 0.413 Uiso 1 1 calc R U . . .
H26C_11 H 1.084445 0.620671 0.338244 0.413 Uiso 1 1 calc R U . . .
C27_11 C 1.1350(11) 0.6198(13) 0.4274(13) 0.270(18) Uani 1 1 d D U . . .
H27A_11 H 1.152195 0.646717 0.423951 0.406 Uiso 1 1 calc R U . . .
H27B_11 H 1.124234 0.617891 0.455144 0.406 Uiso 1 1 calc DR U . . .
H27C_11 H 1.154717 0.595047 0.421643 0.406 Uiso 1 1 calc DR U . . .
C28_11 C 0.9849(11) 0.6571(9) 0.4970(11) 0.206(11) Uani 1 1 d D U . . .
H28A_11 H 0.959414 0.638733 0.487574 0.248 Uiso 1 1 calc R U . . .
H28B_11 H 0.987005 0.655235 0.526602 0.248 Uiso 1 1 calc R U . . .
O29_11 O 0.9787(7) 0.7011(7) 0.4843(7) 0.214(8) Uani 1 1 d D U . . .
Si30_11 Si 0.9503(5) 0.7418(4) 0.5062(4) 0.226(4) Uani 1 1 d D U . . .
C31_11 C 0.9419(13) 0.7281(16) 0.5601(7) 0.33(2) Uani 1 1 d D U . . .
H31A_11 H 0.925369 0.751643 0.573340 0.499 Uiso 1 1 calc R U . . .
H31B_11 H 0.924311 0.701277 0.562191 0.499 Uiso 1 1 calc R U . . .
H31C_11 H 0.971479 0.724226 0.573283 0.499 Uiso 1 1 calc R U . . .
C32_11 C 0.9819(10) 0.7927(10) 0.4987(12) 0.30(2) Uani 1 1 d D U . . .
H32A_11 H 0.965508 0.816570 0.511436 0.454 Uiso 1 1 calc R U . . .
H32B_11 H 1.012218 0.790110 0.510757 0.454 Uiso 1 1 calc R U . . .
H32C_11 H 0.984699 0.798400 0.469855 0.454 Uiso 1 1 calc R U . . .
C33_11 C 0.8973(9) 0.7405(10) 0.4764(9) 0.233(11) Uani 1 1 d D U . . .
C34_11 C 0.8684(7) 0.6983(11) 0.4836(12) 0.31(2) Uani 1 1 d D U . . .
H34A_11 H 0.866463 0.692573 0.512437 0.458 Uiso 1 1 calc R U . . .
H34B_11 H 0.837743 0.702433 0.472490 0.458 Uiso 1 1 calc R U . . .
H34C_11 H 0.882938 0.673800 0.470166 0.458 Uiso 1 1 calc R U . . .
C35_11 C 0.9020(9) 0.7519(12) 0.4321(9) 0.266(17) Uani 1 1 d D U . . .
H35A_11 H 0.920166 0.778278 0.429423 0.399 Uiso 1 1 calc R U . . .
H35B_11 H 0.916963 0.728051 0.418043 0.399 Uiso 1 1 calc R U . . .
H35C_11 H 0.871768 0.756684 0.420367 0.399 Uiso 1 1 calc R U . . .
C36_11 C 0.8657(8) 0.7772(12) 0.4951(13) 0.31(2) Uani 1 1 d D U . . .
H36A_11 H 0.861396 0.771593 0.523847 0.468 Uiso 1 1 calc R U . . .
H36B_11 H 0.880076 0.805553 0.491642 0.468 Uiso 1 1 calc R U . . .
H36C_11 H 0.836086 0.777076 0.481456 0.468 Uiso 1 1 calc R U . . .
O1_12 O 0.7597(3) 0.5519(4) 0.4330(3) 0.092(2) Uani 1 1 d D U . . .
C2_12 C 0.7320(4) 0.5776(5) 0.4158(4) 0.086(4) Uani 1 1 d D U . . .
N3_12 N 0.6859(4) 0.5731(4) 0.4230(4) 0.087(3) Uani 1 1 d D U . . .
H3_12 H 0.677518 0.552501 0.439685 0.104 Uiso 1 1 calc R U . . .
C4_12 C 0.6523(5) 0.5981(6) 0.4064(5) 0.099(5) Uani 1 1 d D U . . .
N5_12 N 0.6614(4) 0.6312(5) 0.3814(4) 0.094(3) Uani 1 1 d D U . . .
C6_12 C 0.7052(4) 0.6341(5) 0.3727(5) 0.087(4) Uani 1 1 d D U . . .
C7_12 C 0.7416(4) 0.6112(5) 0.3891(5) 0.085(4) Uani 1 1 d D U . . .
N8_12 N 0.7821(4) 0.6266(4) 0.3746(4) 0.084(3) Uani 1 1 d D U . . .
C9_12 C 0.7707(4) 0.6612(5) 0.3516(4) 0.082(3) Uani 1 1 d D U . . .
N10_12 N 0.7243(4) 0.6669(4) 0.3501(4) 0.090(3) Uani 1 1 d D U . . .
N11_12 N 0.6095(4) 0.5896(7) 0.4148(6) 0.130(6) Uani 1 1 d D U . . .
H11A_12 H 0.587687 0.605442 0.404064 0.157 Uiso 1 1 calc R U . . .
H11B_12 H 0.602698 0.568171 0.431044 0.157 Uiso 1 1 calc R U . . .
C12_12 C 0.8046(4) 0.6888(5) 0.3326(4) 0.083(3) Uani 1 1 d D U . . .
C13_12 C 0.8409(4) 0.6709(5) 0.3120(4) 0.086(4) Uani 1 1 d D U . . .
H13_12 H 0.842818 0.640444 0.308906 0.103 Uiso 1 1 calc R U . . .
C14_12 C 0.8748(5) 0.6975(5) 0.2958(5) 0.095(4) Uani 1 1 d D U . . .
H14_12 H 0.899884 0.685194 0.282134 0.115 Uiso 1 1 calc R U . . .
C15_12 C 0.8712(5) 0.7410(5) 0.2998(5) 0.091(4) Uani 1 1 d D U . . .
H15_12 H 0.893370 0.758972 0.287618 0.109 Uiso 1 1 calc R U . . .
C16_12 C 0.8360(5) 0.7603(5) 0.3215(5) 0.089(4) Uani 1 1 d D U . . .
H16_12 H 0.835181 0.790777 0.325238 0.107 Uiso 1 1 calc R U . . .
C17_12 C 0.8028(5) 0.7344(5) 0.3371(4) 0.083(3) Uani 1 1 d D U . . .
H17_12 H 0.778226 0.747154 0.351065 0.100 Uiso 1 1 calc R U . . .
C18_12 C 0.6996(5) 0.7009(5) 0.3273(5) 0.092(4) Uani 1 1 d D U . . .
H18_12 H 0.720117 0.712946 0.306229 0.110 Uiso 1 1 calc R U . . .
O19_12 O 0.6860(4) 0.7339(4) 0.3520(4) 0.106(3) Uani 1 1 d D U . . .
C20_12 C 0.6375(5) 0.7372(6) 0.3548(5) 0.105(4) Uani 1 1 d D U . . .
H20_12 H 0.628976 0.767587 0.347638 0.125 Uiso 1 1 calc R U . . .
C21_12 C 0.6174(5) 0.7084(6) 0.3239(4) 0.100(4) Uani 1 1 d D U . . .
H21_12 H 0.594737 0.688531 0.336511 0.120 Uiso 1 1 calc R U . . .
C22_12 C 0.6567(5) 0.6825(6) 0.3068(4) 0.100(4) Uani 1 1 d D U . . .
H22_12 H 0.653247 0.650634 0.310740 0.120 Uiso 1 1 calc R U . . .
O23_12 O 0.6577(4) 0.6949(4) 0.2650(3) 0.111(3) Uani 1 1 d D U . . .
C24_12 C 0.6177(6) 0.7185(7) 0.2556(5) 0.134(6) Uani 1 1 d D U . . .
O25_12 O 0.5975(5) 0.7302(5) 0.2909(4) 0.133(4) Uani 1 1 d D U . . .
C26_12 C 0.5862(10) 0.6826(12) 0.2347(10) 0.217(12) Uani 1 1 d D U . . .
H26A_12 H 0.599845 0.673534 0.209315 0.325 Uiso 1 1 calc R U . . .
H26B_12 H 0.583520 0.657489 0.252587 0.325 Uiso 1 1 calc R U . . .
H26C_12 H 0.555991 0.694723 0.229541 0.325 Uiso 1 1 calc R U . . .
C27_12 C 0.6214(12) 0.7489(10) 0.2229(7) 0.198(12) Uani 1 1 d D U . . .
H27A_12 H 0.636717 0.735034 0.200192 0.297 Uiso 1 1 calc R U . . .
H27B_12 H 0.591045 0.758334 0.214463 0.297 Uiso 1 1 calc R U . . .
H27C_12 H 0.639144 0.774093 0.231700 0.297 Uiso 1 1 calc R U . . .
C28_12 C 0.6217(8) 0.7291(8) 0.3966(5) 0.130(6) Uani 1 1 d D U . . .
H28A_12 H 0.588154 0.731510 0.397496 0.156 Uiso 1 1 calc R U . . .
H28B_12 H 0.630043 0.699275 0.404736 0.156 Uiso 1 1 calc R U . . .
Si30_12 Si 0.6715(3) 0.7454(3) 0.4630(2) 0.172(3) Uani 1 1 d D U . . .
O29_12 O 0.6413(5) 0.7591(5) 0.4239(4) 0.142(4) Uani 1 1 d D U . . .
C31_12 C 0.6405(14) 0.6977(8) 0.4864(9) 0.28(2) Uani 1 1 d D U . . .
H31A_12 H 0.657102 0.687843 0.510294 0.426 Uiso 1 1 calc R U . . .
H31B_12 H 0.609781 0.706622 0.494029 0.426 Uiso 1 1 calc R U . . .
H31C_12 H 0.638522 0.673977 0.466877 0.426 Uiso 1 1 calc R U . . .
C32_12 C 0.7298(8) 0.7274(10) 0.4472(7) 0.260(18) Uani 1 1 d D U . . .
H32A_12 H 0.747588 0.719269 0.471042 0.390 Uiso 1 1 calc R U . . .
H32B_12 H 0.727145 0.702461 0.429196 0.390 Uiso 1 1 calc R U . . .
H32C_12 H 0.745069 0.751168 0.433220 0.390 Uiso 1 1 calc R U . . .
C33_12 C 0.6755(11) 0.7912(8) 0.5000(7) 0.215(10) Uani 1 1 d D U . . .
C34_12 C 0.6266(13) 0.8057(11) 0.5103(7) 0.33(2) Uani 1 1 d D U . . .
H34A_12 H 0.610993 0.815026 0.485661 0.496 Uiso 1 1 calc R U . . .
H34B_12 H 0.610094 0.781473 0.522267 0.496 Uiso 1 1 calc R U . . .
H34C_12 H 0.627869 0.829832 0.529345 0.496 Uiso 1 1 calc R U . . .
C35_12 C 0.6971(11) 0.8299(7) 0.4769(8) 0.247(16) Uani 1 1 d D U . . .
H35A_12 H 0.678059 0.837188 0.453598 0.371 Uiso 1 1 calc R U . . .
H35B_12 H 0.699291 0.855019 0.494769 0.371 Uiso 1 1 calc R U . . .
H35C_12 H 0.727520 0.821798 0.467795 0.371 Uiso 1 1 calc R U . . .
C36_12 C 0.7016(11) 0.7763(9) 0.5371(6) 0.251(18) Uani 1 1 d D U . . .
H36A_12 H 0.732225 0.767388 0.529363 0.376 Uiso 1 1 calc R U . . .
H36B_12 H 0.703517 0.800137 0.556435 0.376 Uiso 1 1 calc R U . . .
H36C_12 H 0.685742 0.751777 0.549357 0.376 Uiso 1 1 calc R U . . .
O1_13 O 0.6878(3) 0.4155(4) 0.4497(3) 0.094(3) Uani 1 1 d D U . . .
C2_13 C 0.6482(4) 0.4209(6) 0.4377(4) 0.091(4) Uani 1 1 d D U . . .
N3_13 N 0.6400(4) 0.4451(5) 0.4041(4) 0.090(4) Uani 1 1 d D U . . .
H3_13 H 0.663382 0.456111 0.391286 0.109 Uiso 1 1 calc R U . . .
C4_13 C 0.5966(4) 0.4534(6) 0.3892(4) 0.099(5) Uani 1 1 d D U . . .
N5_13 N 0.5587(4) 0.4356(5) 0.4042(4) 0.092(4) Uani 1 1 d D U . . .
C6_13 C 0.5675(4) 0.4120(6) 0.4370(4) 0.088(4) Uani 1 1 d D U . . .
C7_13 C 0.6092(4) 0.4042(6) 0.4554(4) 0.093(4) Uani 1 1 d D U . . .
N8_13 N 0.6030(4) 0.3791(6) 0.4906(5) 0.113(5) Uani 1 1 d D U . . .
C9_13 C 0.5591(5) 0.3730(6) 0.4938(5) 0.099(5) Uani 1 1 d D U . . .
N10_13 N 0.5347(4) 0.3936(5) 0.4624(4) 0.097(4) Uani 1 1 d D U . . .
N11_13 N 0.5937(4) 0.4779(6) 0.3566(4) 0.113(5) Uani 1 1 d D U . . .
H11A_13 H 0.567173 0.482402 0.345040 0.136 Uiso 1 1 calc R U . . .
H11B_13 H 0.618365 0.489641 0.346486 0.136 Uiso 1 1 calc R U . . .
C12_13 C 0.5377(5) 0.3488(6) 0.5272(5) 0.110(5) Uani 1 1 d D U . . .
C13_13 C 0.5547(5) 0.3555(6) 0.5648(5) 0.120(6) Uani 1 1 d D U . . .
H13_13 H 0.579390 0.374877 0.568450 0.143 Uiso 1 1 calc R U . . .
C14_13 C 0.5366(6) 0.3345(7) 0.5982(6) 0.147(8) Uani 1 1 d D U . . .
H14_13 H 0.548747 0.339309 0.624346 0.176 Uiso 1 1 calc R U . . .
C15_13 C 0.5005(6) 0.3065(7) 0.5922(6) 0.122(6) Uani 1 1 d D U . . .
H15_13 H 0.487626 0.291654 0.614388 0.147 Uiso 1 1 calc R U . . .
C16_13 C 0.4834(6) 0.3002(7) 0.5541(6) 0.118(6) Uani 1 1 d D U . . .
H16_13 H 0.458476 0.281079 0.550309 0.142 Uiso 1 1 calc R U . . .
C17_13 C 0.5014(5) 0.3210(7) 0.5215(6) 0.121(6) Uani 1 1 d D U . . .
H17_13 H 0.489087 0.316335 0.495406 0.145 Uiso 1 1 calc R U . . .
C18_13 C 0.4853(5) 0.3922(6) 0.4565(5) 0.108(4) Uani 1 1 d D U . . .
H18_13 H 0.470813 0.384084 0.482486 0.129 Uiso 1 1 calc R U . . .
O19_13 O 0.4751(4) 0.3599(5) 0.4277(4) 0.131(4) Uani 1 1 d D U . . .
C20_13 C 0.4466(6) 0.3754(8) 0.3969(5) 0.138(5) Uani 1 1 d D U . . .
H20_13 H 0.419423 0.355991 0.395536 0.165 Uiso 1 1 calc R U . . .
C21_13 C 0.4303(5) 0.4197(7) 0.4110(5) 0.125(5) Uani 1 1 d D U . . .
H21_13 H 0.426502 0.440684 0.388361 0.149 Uiso 1 1 calc R U . . .
C22_13 C 0.4652(5) 0.4352(6) 0.4422(5) 0.111(4) Uani 1 1 d D U . . .
H22_13 H 0.488513 0.454954 0.430489 0.134 Uiso 1 1 calc R U . . .
O23_13 O 0.4390(4) 0.4557(5) 0.4728(4) 0.121(4) Uani 1 1 d D U . . .
C24_13 C 0.3917(5) 0.4500(7) 0.4628(6) 0.129(5) Uani 1 1 d D U . . .
O25_13 O 0.3883(4) 0.4142(6) 0.4343(4) 0.130(4) Uani 1 1 d D U . . .
C26_13 C 0.3748(9) 0.4899(9) 0.4395(10) 0.187(10) Uani 1 1 d D U . . .
H26A_13 H 0.342581 0.486233 0.432637 0.281 Uiso 1 1 calc R U . . .
H26B_13 H 0.378541 0.515814 0.456207 0.281 Uiso 1 1 calc R U . . .
H26C_13 H 0.392393 0.493197 0.414814 0.281 Uiso 1 1 calc R U . . .
C27_13 C 0.3663(7) 0.4360(12) 0.4993(6) 0.169(10) Uani 1 1 d D U . . .
H27A_13 H 0.334123 0.432163 0.492450 0.254 Uiso 1 1 calc R U . . .
H27B_13 H 0.378791 0.408552 0.509145 0.254 Uiso 1 1 calc R U . . .
H27C_13 H 0.369317 0.458102 0.520271 0.254 Uiso 1 1 calc R U . . .
C28_13 C 0.4684(8) 0.3743(11) 0.3572(6) 0.162(7) Uani 1 1 d D U . . .
H28A_13 H 0.496644 0.391689 0.358013 0.194 Uiso 1 1 calc R U . . .
H28B_13 H 0.476534 0.344157 0.350365 0.194 Uiso 1 1 calc R U . . .
O29_13 O 0.4385(6) 0.3912(7) 0.3276(4) 0.187(7) Uani 1 1 d D U . . .
Si30_13 Si 0.4426(5) 0.4117(5) 0.2823(3) 0.233(5) Uani 1 1 d D U . . .
C31_13 C 0.4305(15) 0.3722(11) 0.2416(8) 0.37(3) Uani 1 1 d D U . . .
H31A_13 H 0.433470 0.386460 0.215430 0.551 Uiso 1 1 calc R U . . .
H31B_13 H 0.452056 0.348104 0.243345 0.551 Uiso 1 1 calc R U . . .
H31C_13 H 0.399463 0.361094 0.244415 0.551 Uiso 1 1 calc R U . . .
C32_13 C 0.3817(7) 0.4398(12) 0.2770(13) 0.38(3) Uani 1 1 d D U . . .
H32A_13 H 0.379134 0.453800 0.250691 0.565 Uiso 1 1 calc R U . . .
H32B_13 H 0.357870 0.417907 0.279670 0.565 Uiso 1 1 calc R U . . .
H32C_13 H 0.378278 0.461615 0.298205 0.565 Uiso 1 1 calc R U . . .
C33_13 C 0.4855(11) 0.4531(9) 0.2738(8) 0.233(11) Uani 1 1 d D U . . .
C34_13 C 0.5267(8) 0.4235(13) 0.2775(10) 0.305(19) Uani 1 1 d D U . . .
H34A_13 H 0.527252 0.403400 0.254772 0.457 Uiso 1 1 calc R U . . .
H34B_13 H 0.554471 0.440990 0.277605 0.457 Uiso 1 1 calc R U . . .
H34C_13 H 0.524942 0.407063 0.302670 0.457 Uiso 1 1 calc R U . . .
C35_13 C 0.4832(11) 0.4851(7) 0.3088(8) 0.250(16) Uani 1 1 d D U . . .
H35A_13 H 0.456374 0.503616 0.305566 0.375 Uiso 1 1 calc R U . . .
H35B_13 H 0.481074 0.469140 0.334167 0.375 Uiso 1 1 calc R U . . .
H35C_13 H 0.510603 0.503067 0.309102 0.375 Uiso 1 1 calc R U . . .
C36_13 C 0.4806(13) 0.4727(11) 0.2308(8) 0.27(2) Uani 1 1 d D U . . .
H36A_13 H 0.453803 0.491430 0.229723 0.408 Uiso 1 1 calc R U . . .
H36B_13 H 0.507780 0.489723 0.224622 0.408 Uiso 1 1 calc R U . . .
H36C_13 H 0.477301 0.449296 0.211174 0.408 Uiso 1 1 calc R U . . .
O1_14 O 0.7901(3) 0.3953(4) 0.4726(3) 0.104(3) Uani 1 1 d D U . . .
C2_14 C 0.7776(5) 0.3668(7) 0.4985(6) 0.111(5) Uani 1 1 d D U . . .
N3_14 N 0.7325(4) 0.3618(6) 0.5063(5) 0.118(5) Uani 1 1 d D U . . .
H3_14 H 0.713256 0.379896 0.494904 0.142 Uiso 1 1 calc R U . . .
C4_14 C 0.7159(5) 0.3309(8) 0.5302(6) 0.126(7) Uani 1 1 d D U . . .
N5_14 N 0.7409(4) 0.3059(6) 0.5550(5) 0.120(5) Uani 1 1 d D U . . .
C6_14 C 0.7850(5) 0.3156(7) 0.5517(5) 0.107(5) Uani 1 1 d D U . . .
C7_14 C 0.8054(5) 0.3430(6) 0.5250(5) 0.099(5) Uani 1 1 d D U . . .
N8_14 N 0.8529(4) 0.3438(5) 0.5304(4) 0.108(4) Uani 1 1 d D U . . .
C9_14 C 0.8595(5) 0.3171(6) 0.5608(5) 0.098(4) Uani 1 1 d D U . . .
N10_14 N 0.8203(4) 0.2982(5) 0.5744(4) 0.110(4) Uani 1 1 d D U . . .
N11_14 N 0.6697(4) 0.3300(6) 0.5365(5) 0.114(5) Uani 1 1 d D U . . .
H11A_14 H 0.652048 0.349293 0.524923 0.137 Uiso 1 1 calc R U . . .
H11B_14 H 0.657910 0.310007 0.552154 0.137 Uiso 1 1 calc R U . . .
C12_14 C 0.9059(5) 0.3054(5) 0.5762(5) 0.098(4) Uani 1 1 d D U . . .
C13_14 C 0.9344(5) 0.3386(6) 0.5831(5) 0.114(5) Uani 1 1 d D U . . .
H13_14 H 0.924324 0.367194 0.577256 0.137 Uiso 1 1 calc R U . . .
C14_14 C 0.9782(6) 0.3327(6) 0.5985(6) 0.141(7) Uani 1 1 d D U . . .
H14_14 H 0.997962 0.356541 0.602898 0.170 Uiso 1 1 calc R U . . .
C15_14 C 0.9919(7) 0.2902(7) 0.6073(8) 0.156(8) Uani 1 1 d D U . . .
H15_14 H 1.020994 0.284877 0.618733 0.187 Uiso 1 1 calc R U . . .
C16_14 C 0.9627(6) 0.2562(7) 0.5991(8) 0.139(7) Uani 1 1 d D U . . .
H16_14 H 0.972780 0.227322 0.603271 0.167 Uiso 1 1 calc R U . . .
C17_14 C 0.9188(6) 0.2636(6) 0.5849(5) 0.108(5) Uani 1 1 d D U . . .
H17_14 H 0.898144 0.240314 0.581196 0.130 Uiso 1 1 calc R U . . .
C18_14 C 0.8154(6) 0.2676(5) 0.6072(5) 0.106(4) Uani 1 1 d D U . . .
H18_14 H 0.843097 0.269503 0.624655 0.128 Uiso 1 1 calc R U . . .
O19_14 O 0.8098(6) 0.2246(5) 0.5954(5) 0.154(5) Uani 1 1 d D U . . .
C20_14 C 0.7651(7) 0.2071(8) 0.6085(8) 0.199(7) Uani 1 1 d D U . . .
H20_14 H 0.770136 0.179973 0.624290 0.239 Uiso 1 1 calc R U . . .
C21_14 C 0.7423(7) 0.2410(7) 0.6353(6) 0.150(5) Uani 1 1 d D U . . .
H21_14 H 0.710891 0.248242 0.625701 0.180 Uiso 1 1 calc R U . . .
C22_14 C 0.7735(5) 0.2790(6) 0.6330(5) 0.109(4) Uani 1 1 d D U . . .
H22_14 H 0.757185 0.304536 0.621338 0.130 Uiso 1 1 calc R U . . .
O23_14 O 0.7865(5) 0.2879(6) 0.6752(4) 0.148(5) Uani 1 1 d D U . . .
C24_14 C 0.7732(7) 0.2519(8) 0.7001(6) 0.168(7) Uani 1 1 d D U . . .
O25_14 O 0.7428(5) 0.2270(6) 0.6764(6) 0.190(6) Uani 1 1 d D U . . .
C26_14 C 0.7627(13) 0.2701(12) 0.7408(7) 0.235(13) Uani 1 1 d D U . . .
H26A_14 H 0.789066 0.286010 0.751090 0.352 Uiso 1 1 calc R U . . .
H26B_14 H 0.736588 0.289658 0.738720 0.352 Uiso 1 1 calc R U . . .
H26C_14 H 0.755417 0.246358 0.759279 0.352 Uiso 1 1 calc R U . . .
C27_14 C 0.8173(8) 0.2256(9) 0.7058(11) 0.186(10) Uani 1 1 d D U . . .
H27A_14 H 0.838865 0.242262 0.722131 0.279 Uiso 1 1 calc R U . . .
H27B_14 H 0.810357 0.198263 0.719298 0.279 Uiso 1 1 calc R U . . .
H27C_14 H 0.830621 0.219628 0.679461 0.279 Uiso 1 1 calc R U . . .
C28_14 C 0.7373(10) 0.1971(14) 0.5722(10) 0.275(15) Uani 1 1 d D U . . .
H28A_14 H 0.705666 0.189772 0.579387 0.330 Uiso 1 1 calc R U . . .
H28B_14 H 0.737083 0.221661 0.553068 0.330 Uiso 1 1 calc DR U . . .
Si30_14 Si 0.7415(8) 0.1375(9) 0.5160(7) 0.421(15) Uani 1 1 d D U . . .
O29_14 O 0.7600(10) 0.1613(11) 0.5562(7) 0.345(16) Uani 1 1 d D U . . .
C31_14 C 0.7636(19) 0.0790(11) 0.5276(11) 0.48(3) Uani 1 1 d D U . . .
H31D_14 H 0.755064 0.059608 0.505506 0.727 Uiso 1 1 calc R U . . .
H31E_14 H 0.796716 0.079505 0.530510 0.727 Uiso 1 1 calc R U . . .
H31F_14 H 0.749981 0.068625 0.552603 0.727 Uiso 1 1 calc R U . . .
C32_14 C 0.6812(10) 0.137(2) 0.5038(15) 0.48(3) Uani 1 1 d D U . . .
H32D_14 H 0.676242 0.121275 0.478537 0.724 Uiso 1 1 calc R U . . .
H32E_14 H 0.664460 0.122699 0.525380 0.724 Uiso 1 1 calc R U . . .
H32F_14 H 0.670266 0.166817 0.500768 0.724 Uiso 1 1 calc R U . . .
C33_14 C 0.7790(13) 0.1614(14) 0.4758(11) 0.50(3) Uani 1 1 d D U . . .
C34_14 C 0.8303(11) 0.1563(19) 0.4816(10) 0.54(4) Uani 1 1 d D U . . .
H34D_14 H 0.840013 0.172306 0.505642 0.805 Uiso 1 1 calc R U . . .
H34E_14 H 0.837798 0.125605 0.484945 0.805 Uiso 1 1 calc R U . . .
H34F_14 H 0.846087 0.167788 0.458088 0.805 Uiso 1 1 calc R U . . .
C35_14 C 0.7628(19) 0.2078(13) 0.4688(11) 0.55(4) Uani 1 1 d D U . . .
H35D_14 H 0.767722 0.224876 0.493195 0.821 Uiso 1 1 calc DR U . . .
H35E_14 H 0.779856 0.220622 0.446572 0.821 Uiso 1 1 calc DR U . . .
H35F_14 H 0.730333 0.207605 0.461979 0.821 Uiso 1 1 calc R U . . .
C36_14 C 0.7714(17) 0.1347(15) 0.4379(8) 0.54(4) Uani 1 1 d D U . . .
H36D_14 H 0.781843 0.104971 0.442459 0.813 Uiso 1 1 calc R U . . .
H36E_14 H 0.738966 0.134451 0.431068 0.813 Uiso 1 1 calc R U . . .
H36F_14 H 0.788489 0.147468 0.415661 0.813 Uiso 1 1 calc R U . . .
O1_15 O 0.8251(3) 0.4566(4) 0.4056(3) 0.090(3) Uani 1 1 d D U . . .
C2_15 C 0.8665(5) 0.4455(6) 0.4119(5) 0.099(5) Uani 1 1 d D U . . .
N3_15 N 0.8761(4) 0.4145(5) 0.4405(4) 0.106(4) Uani 1 1 d D U . . .
H3_15 H 0.853262 0.403722 0.454139 0.127 Uiso 1 1 calc R U . . .
C4_15 C 0.9182(5) 0.3996(6) 0.4489(5) 0.105(5) Uani 1 1 d D U . . .
N5_15 N 0.9555(4) 0.4133(5) 0.4311(4) 0.100(4) Uani 1 1 d D U . . .
C6_15 C 0.9459(4) 0.4436(5) 0.4026(5) 0.088(4) Uani 1 1 d D U . . .
C7_15 C 0.9054(4) 0.4615(5) 0.3932(4) 0.083(4) Uani 1 1 d D U . . .
N8_15 N 0.9096(4) 0.4929(5) 0.3641(4) 0.094(4) Uani 1 1 d D U . . .
C9_15 C 0.9538(5) 0.4970(5) 0.3580(5) 0.094(4) Uani 1 1 d D U . . .
N10_15 N 0.9785(4) 0.4667(5) 0.3813(4) 0.094(3) Uani 1 1 d D U . . .
N11_15 N 0.9213(5) 0.3693(5) 0.4781(5) 0.119(5) Uani 1 1 d D U . . .
H11A_15 H 0.948010 0.358828 0.485132 0.142 Uiso 1 1 calc R U . . .
H11B_15 H 0.896604 0.359992 0.490124 0.142 Uiso 1 1 calc R U . . .
C12_15 C 0.9741(5) 0.5289(5) 0.3304(5) 0.095(4) Uani 1 1 d D U . . .
C13_15 C 0.9553(5) 0.5692(5) 0.3282(5) 0.107(5) Uani 1 1 d D U . . .
H13_15 H 0.929751 0.575869 0.344441 0.128 Uiso 1 1 calc R U . . .
C14_15 C 0.9727(6) 0.6009(6) 0.3027(6) 0.124(6) Uani 1 1 d D U . . .
H14_15 H 0.959814 0.629099 0.301939 0.149 Uiso 1 1 calc R U . . .
C15_15 C 1.0098(7) 0.5903(7) 0.2783(7) 0.137(7) Uani 1 1 d D U . . .
H15_15 H 1.022026 0.611016 0.260338 0.164 Uiso 1 1 calc R U . . .
C16_15 C 1.0278(6) 0.5500(6) 0.2808(7) 0.126(6) Uani 1 1 d D U . . .
H16_15 H 1.052875 0.542785 0.264170 0.151 Uiso 1 1 calc R U . . .
C17_15 C 1.0110(6) 0.5192(6) 0.3066(5) 0.112(5) Uani 1 1 d D U . . .
H17_15 H 1.024608 0.491343 0.307959 0.134 Uiso 1 1 calc R U . . .
C18_15 C 1.0282(5) 0.4660(7) 0.3830(5) 0.116(4) Uani 1 1 d D U . . .
H18_15 H 1.040017 0.495401 0.376083 0.139 Uiso 1 1 calc R U . . .
O19_15 O 1.0454(4) 0.4359(5) 0.3556(5) 0.135(4) Uani 1 1 d D U . . .
C20_15 C 1.0640(7) 0.3986(6) 0.3742(7) 0.153(5) Uani 1 1 d D U . . .
H20_15 H 1.093481 0.391034 0.361181 0.184 Uiso 1 1 calc R U . . .
C21_15 C 1.0727(6) 0.4103(6) 0.4188(7) 0.154(6) Uani 1 1 d D U . . .
H21_15 H 1.060511 0.387175 0.436752 0.185 Uiso 1 1 calc R U . . .
C22_15 C 1.0469(6) 0.4527(6) 0.4253(6) 0.127(5) Uani 1 1 d D U . . .
H22_15 H 1.021502 0.448639 0.444741 0.153 Uiso 1 1 calc R U . . .
O23_15 O 1.0795(4) 0.4820(5) 0.4407(5) 0.135(4) Uani 1 1 d D U . . .
C24_15 C 1.1247(6) 0.4661(8) 0.4356(8) 0.163(7) Uani 1 1 d D U . . .
O25_15 O 1.1178(5) 0.4211(7) 0.4302(9) 0.212(8) Uani 1 1 d D U . . .
C26_15 C 1.1495(10) 0.4757(16) 0.4748(10) 0.244(16) Uani 1 1 d D U . . .
H26A_15 H 1.153688 0.506968 0.477565 0.366 Uiso 1 1 calc R U . . .
H26B_15 H 1.131496 0.464833 0.497330 0.366 Uiso 1 1 calc R U . . .
H26C_15 H 1.179161 0.461333 0.474739 0.366 Uiso 1 1 calc R U . . .
C27_15 C 1.1453(10) 0.4868(13) 0.3996(10) 0.216(13) Uani 1 1 d D U . . .
H27A_15 H 1.149473 0.517835 0.404649 0.324 Uiso 1 1 calc R U . . .
H27B_15 H 1.174804 0.473487 0.394110 0.324 Uiso 1 1 calc R U . . .
H27C_15 H 1.125137 0.482861 0.376331 0.324 Uiso 1 1 calc R U . . .
C28_15 C 1.0309(9) 0.3609(8) 0.3698(8) 0.180(7) Uani 1 1 d D U . . .
H28A_15 H 1.043449 0.334735 0.383011 0.216 Uiso 1 1 calc R U . . .
H28B_15 H 1.001609 0.368100 0.382551 0.216 Uiso 1 1 calc R U . . .
O29_15 O 1.0246(6) 0.3533(7) 0.3292(6) 0.203(7) Uani 1 1 d D U . . .
Si30_15 Si 0.9776(5) 0.3332(4) 0.3077(5) 0.248(6) Uani 1 1 d D U . . .
C31_15 C 0.9770(15) 0.2733(8) 0.3184(11) 0.32(2) Uani 1 1 d D U . . .
H31A_15 H 0.949812 0.260294 0.306251 0.483 Uiso 1 1 calc R U . . .
H31B_15 H 1.004162 0.259901 0.307047 0.483 Uiso 1 1 calc R U . . .
H31C_15 H 0.976601 0.268586 0.347527 0.483 Uiso 1 1 calc R U . . .
C32_15 C 0.9254(11) 0.3616(13) 0.3273(10) 0.33(2) Uani 1 1 d D U . . .
H32A_15 H 0.898195 0.349383 0.314468 0.495 Uiso 1 1 calc R U . . .
H32B_15 H 0.923512 0.357514 0.356486 0.495 Uiso 1 1 calc R U . . .
H32C_15 H 0.927297 0.392537 0.321253 0.495 Uiso 1 1 calc R U . . .
C33_15 C 0.9879(13) 0.3444(11) 0.2532(8) 0.283(13) Uani 1 1 d D U . . .
C34_15 C 1.0301(14) 0.3201(13) 0.2369(7) 0.32(2) Uani 1 1 d D U . . .
H34A_15 H 1.027700 0.289240 0.243426 0.483 Uiso 1 1 calc R U . . .
H34B_15 H 1.031610 0.323637 0.207677 0.483 Uiso 1 1 calc R U . . .
H34C_15 H 1.057656 0.332014 0.249306 0.483 Uiso 1 1 calc R U . . .
C35_15 C 0.9878(12) 0.3930(11) 0.2447(8) 0.34(2) Uani 1 1 d D U . . .
H35A_15 H 0.960195 0.406010 0.255861 0.515 Uiso 1 1 calc R U . . .
H35B_15 H 1.014534 0.406347 0.257295 0.515 Uiso 1 1 calc R U . . .
H35C_15 H 0.988488 0.397970 0.215666 0.515 Uiso 1 1 calc R U . . .
C36_15 C 0.9454(15) 0.3255(14) 0.2307(8) 0.34(2) Uani 1 1 d D U . . .
H36A_15 H 0.943824 0.294233 0.235173 0.509 Uiso 1 1 calc R U . . .
H36B_15 H 0.917815 0.339230 0.241104 0.509 Uiso 1 1 calc R U . . .
H36C_15 H 0.947891 0.331392 0.201906 0.509 Uiso 1 1 calc R U . . .
O1_16 O 0.7249(3) 0.4809(4) 0.3818(3) 0.087(3) Uani 1 1 d D U . . .
C2_16 C 0.7375(4) 0.5037(5) 0.3534(4) 0.081(4) Uani 1 1 d D U . . .
N3_16 N 0.7835(4) 0.5064(4) 0.3444(4) 0.085(3) Uani 1 1 d D U . . .
H3_16 H 0.802876 0.491965 0.359462 0.102 Uiso 1 1 calc R U . . .
C4_16 C 0.7999(4) 0.5303(5) 0.3132(4) 0.082(4) Uani 1 1 d D U . . .
N5_16 N 0.7748(4) 0.5508(5) 0.2855(3) 0.085(3) Uani 1 1 d D U . . .
C6_16 C 0.7300(4) 0.5484(5) 0.2941(4) 0.087(4) Uani 1 1 d D U . . .
C7_16 C 0.7097(4) 0.5278(6) 0.3261(4) 0.090(4) Uani 1 1 d D U . . .
N8_16 N 0.6634(4) 0.5322(6) 0.3239(4) 0.101(4) Uani 1 1 d D U . . .
C9_16 C 0.6557(4) 0.5552(7) 0.2916(5) 0.105(5) Uani 1 1 d D U . . .
N10_16 N 0.6954(4) 0.5671(5) 0.2719(3) 0.096(4) Uani 1 1 d D U . . .
N11_16 N 0.8456(4) 0.5320(4) 0.3090(4) 0.087(4) Uani 1 1 d D U . . .
H11A_16 H 0.857489 0.546148 0.288652 0.105 Uiso 1 1 calc R U . . .
H11B_16 H 0.863392 0.518974 0.326541 0.105 Uiso 1 1 calc R U . . .
C12_16 C 0.6085(5) 0.5711(7) 0.2798(5) 0.125(6) Uani 1 1 d D U . . .
C13_16 C 0.5798(5) 0.5831(7) 0.3098(6) 0.133(7) Uani 1 1 d D U . . .
H13_16 H 0.590470 0.583311 0.336821 0.159 Uiso 1 1 calc R U . . .
C14_16 C 0.5347(6) 0.5952(9) 0.3013(6) 0.169(9) Uani 1 1 d D U . . .
H14_16 H 0.514443 0.602635 0.322259 0.203 Uiso 1 1 calc R U . . .
C15_16 C 0.5206(7) 0.5960(12) 0.2611(7) 0.204(11) Uani 1 1 d D U . . .
H15_16 H 0.491821 0.607619 0.254025 0.244 Uiso 1 1 calc R U . . .
C16_16 C 0.5488(6) 0.5797(12) 0.2317(7) 0.201(11) Uani 1 1 d D U . . .
H16_16 H 0.537208 0.574038 0.205531 0.241 Uiso 1 1 calc R U . . .
C17_16 C 0.5948(6) 0.5716(10) 0.2409(6) 0.166(9) Uani 1 1 d D U . . .
H17_16 H 0.615984 0.566469 0.220041 0.200 Uiso 1 1 calc R U . . .
C18_16 C 0.6981(5) 0.5922(6) 0.2340(4) 0.095(4) Uani 1 1 d D U . . .
H18_16 H 0.673644 0.614642 0.233102 0.114 Uiso 1 1 calc R U . . .
O19_16 O 0.6932(4) 0.5636(5) 0.2013(3) 0.113(3) Uani 1 1 d D U . . .
C20_16 C 0.7359(5) 0.5497(5) 0.1849(5) 0.101(4) Uani 1 1 d D U . . .
H20_16 H 0.733629 0.549623 0.154916 0.121 Uiso 1 1 calc R U . . .
C21_16 C 0.7706(5) 0.5836(5) 0.1980(4) 0.092(3) Uani 1 1 d D U . . .
H21_16 H 0.798147 0.570320 0.210843 0.111 Uiso 1 1 calc R U . . .
C22_16 C 0.7450(5) 0.6133(5) 0.2268(4) 0.089(3) Uani 1 1 d D U . . .
H22_16 H 0.762171 0.618564 0.252373 0.107 Uiso 1 1 calc R U . . .
O23_16 O 0.7368(3) 0.6523(4) 0.2048(3) 0.099(3) Uani 1 1 d D U . . .
C24_16 C 0.7733(5) 0.6538(6) 0.1766(4) 0.093(3) Uani 1 1 d D U . . .
O25_16 O 0.7817(4) 0.6104(4) 0.1652(3) 0.099(3) Uani 1 1 d D U . . .
C26_16 C 0.8164(5) 0.6712(6) 0.1972(5) 0.095(4) Uani 1 1 d D U . . .
H26A_16 H 0.811499 0.701304 0.205381 0.143 Uiso 1 1 calc R U . . .
H26B_16 H 0.823349 0.653586 0.220910 0.143 Uiso 1 1 calc R U . . .
H26C_16 H 0.841848 0.669839 0.178407 0.143 Uiso 1 1 calc R U . . .
C27_16 C 0.7582(6) 0.6785(7) 0.1401(5) 0.115(6) Uani 1 1 d D U . . .
H27A_16 H 0.752180 0.708665 0.147419 0.172 Uiso 1 1 calc R U . . .
H27B_16 H 0.782059 0.677519 0.119727 0.172 Uiso 1 1 calc R U . . .
H27C_16 H 0.730359 0.665448 0.129146 0.172 Uiso 1 1 calc R U . . .
C28_16 C 0.7480(7) 0.5042(6) 0.1993(6) 0.116(5) Uani 1 1 d D U . . .
H28A_16 H 0.779115 0.496386 0.190827 0.139 Uiso 1 1 calc R U . . .
H28B_16 H 0.746514 0.502549 0.228988 0.139 Uiso 1 1 calc R U . . .
Si30_16 Si 0.6957(7) 0.4315(5) 0.1998(4) 0.304(9) Uani 1 1 d D U . . .
O29_16 O 0.7152(6) 0.4756(6) 0.1813(5) 0.177(6) Uani 1 1 d D U . . .
C31_16 C 0.7448(9) 0.3900(11) 0.1962(11) 0.344(18) Uani 1 1 d D U . . .
H31A_16 H 0.734861 0.362191 0.207189 0.517 Uiso 1 1 calc R U . . .
H31B_16 H 0.753306 0.386310 0.168009 0.517 Uiso 1 1 calc R U . . .
H31C_16 H 0.771036 0.400580 0.211587 0.517 Uiso 1 1 calc R U . . .
C32_16 C 0.6853(13) 0.4384(12) 0.2556(6) 0.38(3) Uani 1 1 d D U . . .
H32A_16 H 0.673425 0.411362 0.266687 0.574 Uiso 1 1 calc R U . . .
H32B_16 H 0.713937 0.445805 0.269148 0.574 Uiso 1 1 calc R U . . .
H32C_16 H 0.663229 0.461691 0.259778 0.574 Uiso 1 1 calc R U . . .
C33_16 C 0.6466(10) 0.4121(11) 0.1696(8) 0.334(16) Uani 1 1 d D U . . .
C34_16 C 0.6601(10) 0.4069(9) 0.1255(8) 0.37(3) Uani 1 1 d D U . . .
H34A_16 H 0.670811 0.434718 0.115047 0.557 Uiso 1 1 calc R U . . .
H34B_16 H 0.684501 0.385405 0.123427 0.557 Uiso 1 1 calc R U . . .
H34C_16 H 0.633775 0.397207 0.109777 0.557 Uiso 1 1 calc DR U . . .
C35_16 C 0.6090(6) 0.4474(14) 0.1767(11) 0.39(2) Uani 1 1 d D U . . .
H35A_16 H 0.618612 0.474848 0.164624 0.580 Uiso 1 1 calc R U . . .
H35B_16 H 0.580430 0.437991 0.164269 0.580 Uiso 1 1 calc R U . . .
H35C_16 H 0.604615 0.451464 0.205611 0.580 Uiso 1 1 calc R U . . .
C36_16 C 0.6294(11) 0.3706(11) 0.1891(10) 0.38(3) Uani 1 1 d D U . . .
H36A_16 H 0.621445 0.376458 0.217130 0.577 Uiso 1 1 calc R U . . .
H36B_16 H 0.602476 0.360313 0.174531 0.577 Uiso 1 1 calc R U . . .
H36C_16 H 0.653203 0.348510 0.188181 0.577 Uiso 1 1 calc R U . . .
O41_21 O 1.1477(4) 0.4472(4) 0.7394(3) 0.104(3) Uani 1 1 d D U . . .
C42_21 C 1.1145(5) 0.4524(5) 0.7168(5) 0.091(4) Uani 1 1 d D U . . .
C43_21 C 1.0930(6) 0.4940(5) 0.7085(6) 0.118(5) Uani 1 1 d D U . . .
C44_21 C 1.0534(6) 0.4986(6) 0.6879(6) 0.119(5) Uani 1 1 d D U . . .
H44_21 H 1.040386 0.526549 0.684540 0.143 Uiso 1 1 calc R U . . .
C45_21 C 1.0322(5) 0.4631(6) 0.6719(5) 0.102(4) Uani 1 1 d D U . . .
C46_21 C 1.0497(5) 0.4217(6) 0.6770(5) 0.099(4) Uani 1 1 d D U . . .
H46_21 H 1.034026 0.397136 0.666744 0.119 Uiso 1 1 calc R U . . .
C47_21 C 1.0900(5) 0.4171(5) 0.6974(4) 0.091(4) Uani 1 1 d D U . . .
N48_21 N 1.1086(5) 0.3746(5) 0.7000(4) 0.105(4) Uani 1 1 d D U . . .
O49_21 O 1.1497(5) 0.3717(5) 0.6959(4) 0.128(4) Uani 1 1 d D U . . .
O50_21 O 1.0827(6) 0.3437(5) 0.7053(5) 0.144(5) Uani 1 1 d D U . . .
N51_21 N 1.1152(7) 0.5327(6) 0.7200(7) 0.174(9) Uani 1 1 d D U . . .
O52_21 O 1.1392(10) 0.5348(6) 0.7482(8) 0.239(13) Uani 1 1 d D U . . .
O53_21 O 1.1094(13) 0.5672(8) 0.7025(11) 0.33(2) Uani 1 1 d D U . . .
N54_21 N 0.9922(5) 0.4677(6) 0.6470(5) 0.121(5) Uani 1 1 d D U . . .
O55_21 O 0.9751(6) 0.5048(6) 0.6441(6) 0.166(6) Uani 1 1 d D U . . .
O56_21 O 0.9733(5) 0.4355(5) 0.6344(4) 0.133(5) Uani 1 1 d D U . . .
O41_22 O 0.6353(4) 0.2616(6) 0.5910(5) 0.138(5) Uani 1 1 d D U . . .
C42_22 C 0.6021(7) 0.2379(8) 0.5874(5) 0.132(6) Uani 1 1 d D U . . .
C43_22 C 0.5812(7) 0.2278(9) 0.5498(5) 0.142(7) Uani 1 1 d D U . . .
C44_22 C 0.5406(7) 0.2049(8) 0.5459(6) 0.133(6) Uani 1 1 d D U . . .
H44_22 H 0.527767 0.198918 0.520296 0.160 Uiso 1 1 calc R U . . .
C45_22 C 0.5203(6) 0.1915(7) 0.5801(6) 0.126(5) Uani 1 1 d D U . . .
C46_22 C 0.5364(6) 0.1984(6) 0.6196(6) 0.113(5) Uani 1 1 d D U . . .
H46_22 H 0.520426 0.189099 0.642744 0.135 Uiso 1 1 calc R U . . .
C47_22 C 0.5768(5) 0.2195(7) 0.6215(5) 0.112(5) Uani 1 1 d D U . . .
N48_22 N 0.5961(7) 0.2271(7) 0.6618(6) 0.164(7) Uani 1 1 d D U . . .
O49_22 O 0.6366(7) 0.2196(9) 0.6649(7) 0.221(10) Uani 1 1 d D U . . .
O50_22 O 0.5733(10) 0.2411(14) 0.6883(6) 0.305(19) Uani 1 1 d D U . . .
N51_22 N 0.6036(7) 0.2413(8) 0.5129(5) 0.171(8) Uani 1 1 d D U . . .
O52_22 O 0.6447(7) 0.2386(11) 0.5103(7) 0.231(12) Uani 1 1 d D U . . .
O53_22 O 0.5787(7) 0.2535(8) 0.4843(5) 0.185(8) Uani 1 1 d D U . . .
N54_22 N 0.4795(6) 0.1689(6) 0.5770(6) 0.139(6) Uani 1 1 d D U . . .
O55_22 O 0.4604(6) 0.1648(7) 0.5434(5) 0.172(7) Uani 1 1 d D U . . .
O56_22 O 0.4615(5) 0.1536(5) 0.6103(5) 0.134(4) Uani 1 1 d D U . . .
O41_23 O -0.1378(4) 0.5195(5) 0.2204(4) 0.115(4) Uani 1 1 d D U . . .
C42_23 C -0.0990(6) 0.5220(5) 0.2051(6) 0.105(5) Uani 1 1 d D U . . .
C43_23 C -0.0770(6) 0.4840(5) 0.1862(7) 0.126(6) Uani 1 1 d D U . . .
C44_23 C -0.0351(6) 0.4859(6) 0.1706(6) 0.109(5) Uani 1 1 d D U . . .
H44_23 H -0.019876 0.459996 0.163138 0.131 Uiso 1 1 calc R U . . .
C45_23 C -0.0136(5) 0.5261(5) 0.1654(5) 0.098(4) Uani 1 1 d D U . . .
C46_23 C -0.0312(5) 0.5628(6) 0.1812(5) 0.099(4) Uani 1 1 d D U . . .
H46_23 H -0.016950 0.590053 0.177382 0.119 Uiso 1 1 calc R U . . .
C47_23 C -0.0710(5) 0.5592(5) 0.2034(5) 0.100(4) Uani 1 1 d D U . . .
N48_23 N -0.0865(4) 0.5995(4) 0.2220(4) 0.098(4) Uani 1 1 d D U . . .
O49_23 O -0.1157(4) 0.5974(5) 0.2479(4) 0.113(4) Uani 1 1 d D U . . .
O50_23 O -0.0693(5) 0.6346(4) 0.2094(4) 0.117(4) Uani 1 1 d D U . . .
N51_23 N -0.1007(6) 0.4434(5) 0.1872(6) 0.153(7) Uani 1 1 d D U . . .
O52_23 O -0.1268(9) 0.4334(7) 0.2138(8) 0.233(13) Uani 1 1 d D U . . .
O53_23 O -0.0937(7) 0.4160(6) 0.1606(7) 0.196(9) Uani 1 1 d D U . . .
N54_23 N 0.0284(5) 0.5269(5) 0.1447(5) 0.108(4) Uani 1 1 d D U . . .
O55_23 O 0.0433(5) 0.4927(4) 0.1304(5) 0.127(5) Uani 1 1 d D U . . .
O56_23 O 0.0485(5) 0.5617(5) 0.1414(4) 0.129(5) Uani 1 1 d D U . . .
O41_24 O 0.5074(3) 0.4381(3) -0.1261(3) 0.084(3) Uani 1 1 d D U . . .
C42_24 C 0.5386(5) 0.4134(5) -0.1133(4) 0.086(4) Uani 1 1 d D U . . .
C43_24 C 0.5760(5) 0.3976(5) -0.1367(5) 0.095(4) Uani 1 1 d D U . . .
C44_24 C 0.6058(6) 0.3661(6) -0.1241(6) 0.112(5) Uani 1 1 d D U . . .
H44_24 H 0.628220 0.354965 -0.141790 0.134 Uiso 1 1 calc R U . . .
C45_24 C 0.6024(6) 0.3507(6) -0.0844(6) 0.110(5) Uani 1 1 d D U . . .
C46_24 C 0.5681(5) 0.3643(5) -0.0585(6) 0.108(5) Uani 1 1 d D U . . .
H46_24 H 0.565302 0.353042 -0.032078 0.130 Uiso 1 1 calc R U . . .
C47_24 C 0.5392(5) 0.3943(5) -0.0733(4) 0.091(4) Uani 1 1 d D U . . .
N48_24 N 0.5040(4) 0.4068(5) -0.0446(3) 0.087(3) Uani 1 1 d D U . . .
O49_24 O 0.4890(4) 0.4441(4) -0.0448(3) 0.101(3) Uani 1 1 d D U . . .
O50_24 O 0.4908(4) 0.3788(4) -0.0210(4) 0.103(3) Uani 1 1 d D U . . .
N51_24 N 0.5813(5) 0.4133(5) -0.1766(5) 0.111(4) Uani 1 1 d D U . . .
O52_24 O 0.5736(5) 0.4510(5) -0.1853(4) 0.126(4) Uani 1 1 d D U . . .
O53_24 O 0.5932(5) 0.3887(6) -0.2037(5) 0.140(5) Uani 1 1 d D U . . .
N54_24 N 0.6342(5) 0.3189(5) -0.0704(6) 0.133(5) Uani 1 1 d D U . . .
O55_24 O 0.6611(5) 0.3028(5) -0.0942(6) 0.160(6) Uani 1 1 d D U . . .
O56_24 O 0.6299(6) 0.3056(6) -0.0350(6) 0.168(7) Uani 1 1 d D U . . .
C61_31 C 0.1737(7) 0.2734(9) -0.0731(6) 0.136(7) Uani 1 1 d D U . . .
C62_31 C 0.1458(6) 0.2942(7) -0.1053(5) 0.115(5) Uani 1 1 d D U . . .
C63_31 C 0.1213(6) 0.2614(6) -0.1313(5) 0.120(6) Uani 1 1 d D U . . .
C64_31 C 0.0910(6) 0.2807(6) -0.1633(5) 0.107(5) Uani 1 1 d D U . . .
C65_31 C 0.0708(6) 0.2471(6) -0.1925(5) 0.111(5) Uani 1 1 d D U . . .
C66_31 C 0.0377(6) 0.2668(7) -0.2234(5) 0.112(6) Uani 1 1 d D U . . .
C61_32 C 0.2674(10) 0.4248(10) 0.0298(9) 0.162(9) Uiso 1 1 d D U . . .
C62_32 C 0.2638(18) 0.4592(17) 0.0616(14) 0.31(3) Uiso 1 1 d D U . . .
C63_32 C 0.2996(15) 0.4638(13) 0.0924(11) 0.257(19) Uiso 1 1 d D U . . .
C64_32 C 0.2971(17) 0.4977(15) 0.1244(13) 0.28(2) Uiso 1 1 d D U . . .
C65_32 C 0.333(2) 0.5013(19) 0.1554(16) 0.35(3) Uiso 1 1 d D U . . .
C66_32 C 0.3277(16) 0.5375(15) 0.1855(13) 0.231(17) Uiso 1 1 d D U . . .
C61_33 C 0.1839(15) 0.3754(14) -0.4106(13) 0.239(18) Uiso 1 1 d D U . . .
C62_33 C 0.2170(16) 0.4084(15) -0.4272(14) 0.28(2) Uiso 1 1 d D U . . .
C63_33 C 0.2109(19) 0.4543(15) -0.4086(16) 0.30(2) Uiso 1 1 d D U . . .
C64_33 C 0.2474(19) 0.4813(16) -0.4296(17) 0.37(3) Uiso 1 1 d D U . . .
C65_33 C 0.252(2) 0.5285(15) -0.421(2) 0.45(4) Uiso 1 1 d D U . . .
C66_33 C 0.293(2) 0.545(2) -0.445(2) 0.58(8) Uiso 1 1 d D U . . .
C61_34 C -0.1233(13) 0.6148(12) 0.1090(11) 0.191(12) Uiso 1 1 d D U . . .
C62_34 C -0.1501(18) 0.6277(16) 0.0741(14) 0.38(3) Uiso 1 1 d D U . . .
C63_34 C -0.1381(16) 0.6494(19) 0.0358(15) 0.35(3) Uiso 1 1 d D U . . .
C64_34 C -0.0905(13) 0.6593(12) 0.0252(11) 0.205(13) Uiso 1 1 d D U . . .
C65_34 C -0.0796(14) 0.6908(17) -0.0093(15) 0.29(2) Uiso 1 1 d D U . . .
C66_34 C -0.0273(12) 0.6955(11) -0.0164(11) 0.186(12) Uiso 1 1 d D U . . .
C66_35^a C 0.748(3) 0.480(3) -0.177(2) 0.33(5) Uiso 0.62(3) 1 d D U P A 1
C65_35^a C 0.721(3) 0.450(3) -0.1487(16) 0.30(4) Uiso 0.62(3) 1 d D U P A 1
C64_35^a C 0.7341(18) 0.4530(17) -0.1043(14) 0.21(2) Uiso 0.62(3) 1 d D U P A 1
C63_35^a C 0.7073(17) 0.4247(16) -0.0765(13) 0.22(2) Uiso 0.62(3) 1 d D U P A 1
C62_35^a C 0.7206(15) 0.4279(15) -0.0322(12) 0.158(15) Uiso 0.62(3) 1 d D U P A
1
C61_35^a C 0.6907(17) 0.3973(16) -0.0072(15) 0.180(19) Uiso 0.62(3) 1 d D U P A
1
C66_36 C 0.6057(18) 0.2902(17) 0.0718(17) 0.28(2) Uiso 1 1 d D U . . .
C65_36 C 0.6486(17) 0.2700(16) 0.0860(16) 0.27(2) Uiso 1 1 d D U . . .
C64_36 C 0.6580(18) 0.2392(19) 0.1191(17) 0.34(3) Uiso 1 1 d D U . . .
C63_36 C 0.7032(16) 0.2166(13) 0.1137(15) 0.29(2) Uiso 1 1 d D U . . .
C62_36 C 0.7209(18) 0.1864(19) 0.1464(16) 0.31(3) Uiso 1 1 d D U . . .
C61_36 C 0.7678(17) 0.1667(16) 0.1367(16) 0.26(2) Uiso 1 1 d D U . . .
C66_37 C 0.373(2) 0.281(3) 0.316(2) 0.35(5) Uiso 0.71(5) 1 d D U P . .
C65_37 C 0.3415(17) 0.3026(17) 0.3449(15) 0.21(2) Uiso 0.71(5) 1 d D U P . .
C64_37 C 0.332(3) 0.3504(19) 0.339(2) 0.40(4) Uiso 0.71(5) 1 d D U P . .
C63_37 C 0.3029(17) 0.369(2) 0.372(2) 0.39(5) Uiso 0.71(5) 1 d D U P . .
C62_37 C 0.289(3) 0.416(2) 0.371(2) 0.35(4) Uiso 0.71(5) 1 d D U P . .
C61_37 C 0.260(2) 0.421(2) 0.409(2) 0.25(3) Uiso 0.71(5) 1 d D U P . .
C66_39 C 0.791(3) 0.347(3) 0.364(4) 0.31(5) Uiso 0.5 1 d D U P . .
C65_39 C 0.744(2) 0.339(3) 0.377(2) 0.22(3) Uiso 0.5 1 d D U P . .
C64_39 C 0.706(2) 0.319(3) 0.352(2) 0.24(3) Uiso 0.5 1 d D U P . .
C63_39 C 0.662(2) 0.314(2) 0.375(3) 0.31(4) Uiso 0.5 1 d D U P . .
C62_39 C 0.621(3) 0.295(3) 0.354(3) 0.33(5) Uiso 0.5 1 d D U P . .
C61_39 C 0.579(3) 0.293(3) 0.381(3) 0.27(4) Uiso 0.5 1 d D U P . .
C66_41 C 0.770(2) 0.6260(19) 0.5175(17) 0.16(2) Uiso 0.50(4) 1 d D U P . .
C65_41 C 0.731(2) 0.605(3) 0.540(2) 0.26(4) Uiso 0.50(4) 1 d D U P . .
C64_41 C 0.754(3) 0.583(2) 0.5756(19) 0.37(5) Uiso 0.50(4) 1 d D U P . .
C63_41 C 0.724(3) 0.559(3) 0.606(2) 0.39(5) Uiso 0.50(4) 1 d D U P . .
C62_41 C 0.756(3) 0.538(3) 0.637(2) 0.34(5) Uiso 0.50(4) 1 d D U P . .
C61_41 C 0.7327(19) 0.5128(18) 0.6695(17) 0.17(2) Uiso 0.50(4) 1 d D U P . .
C66_42^b C 0.835(2) 0.476(2) 0.107(2) 0.16(3) Uiso 0.38(3) 1 d D U P A 2
C65_42^b C 0.789(2) 0.459(3) 0.0942(17) 0.21(3) Uiso 0.38(3) 1 d D U P A 2
C64_42^b C 0.7864(18) 0.4504(17) 0.0497(16) 0.15(2) Uiso 0.38(3) 1 d D U P A 2
C63_42^b C 0.7441(18) 0.4309(18) 0.0331(15) 0.16(2) Uiso 0.38(3) 1 d D U P A 2
C62_42^b C 0.7467(18) 0.4234(19) -0.0118(15) 0.15(2) Uiso 0.38(3) 1 d D U P A 2
C61_42^b C 0.704(2) 0.4046(18) -0.0301(19) 0.129(19) Uiso 0.38(3) 1 d D U P A 2
C2_51 C 0.4734(14) 0.7124(11) 0.2094(12) 0.156(15) Uiso 0.72(5) 1 d D U P . .
C1_51 C 0.4584(16) 0.6694(13) 0.1929(15) 0.182(18) Uiso 0.72(5) 1 d D U P . .
N_51 N 0.4325(12) 0.6416(11) 0.1848(11) 0.171(15) Uiso 0.72(5) 1 d D U P . .
C2_52 C 0.626(2) 0.514(3) 0.708(3) 0.26(4) Uiso 0.5 1 d D U P . .
C1_52 C 0.613(3) 0.471(2) 0.696(2) 0.20(3) Uiso 0.5 1 d D U P . .
N_52 N 0.593(2) 0.443(2) 0.680(2) 0.22(2) Uiso 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O1_5 2.572(9) . ?
Sr1 O1_6 2.596(8) . ?
Sr1 O1_8 2.596(9) . ?
Sr1 O1_2 2.606(9) . ?
Sr1 O1_3 2.625(9) . ?
Sr1 O1_4 2.649(9) . ?
Sr1 O1_7 2.651(9) . ?
Sr1 O1_1 2.655(8) . ?
Sr2 O1_14 2.592(12) . ?
Sr2 O1_15 2.598(10) . ?
Sr2 O1_16 2.603(10) . ?
Sr2 O1_12 2.607(11) . ?
Sr2 O1_9 2.614(11) . ?
Sr2 O1_10 2.643(11) . ?
Sr2 O1_11 2.669(11) . ?
Sr2 O1_13 2.674(11) . ?
O1_1 C2_1 1.237(13) . ?
C2_1 C7_1 1.391(15) . ?
C2_1 N3_1 1.395(15) . ?
N3_1 C4_1 1.382(16) . ?
N3_1 H3_1 0.8800 . ?
C4_1 N5_1 1.336(16) . ?
C4_1 N11_1 1.366(17) . ?
N5_1 C6_1 1.337(15) . ?
C6_1 C7_1 1.368(16) . ?
C6_1 N10_1 1.385(15) . ?
C7_1 N8_1 1.399(15) . ?
N8_1 C9_1 1.301(15) . ?
C9_1 N10_1 1.405(15) . ?
C9_1 C12_1 1.478(16) . ?
N10_1 C18_1 1.456(15) . ?
N11_1 H11A_1 0.8800 . ?
N11_1 H11B_1 0.8800 . ?
C12_1 C13_1 1.368(17) . ?
C12_1 C17_1 1.402(18) . ?
C13_1 C14_1 1.412(18) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.383(19) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.39(2) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.394(19) . ?
C16_1 H16_1 0.9500 . ?
C17_1 H17_1 0.9500 . ?
C18_1 O19_1 1.392(16) . ?
C18_1 C22_1 1.551(19) . ?
C18_1 H18_1 1.0000 . ?
O19_1 C20_1 1.442(17) . ?
C20_1 C21_1 1.507(19) . ?
C20_1 C28_1 1.536(19) . ?
C20_1 H20_1 1.0000 . ?
C21_1 O25_1 1.445(15) . ?
C21_1 C22_1 1.528(18) . ?
C21_1 H21_1 1.0000 . ?
C22_1 O23_1 1.416(16) . ?
C22_1 H22_1 1.0000 . ?
O23_1 C24_1 1.448(18) . ?
C24_1 O25_1 1.439(18) . ?
C24_1 C26_1 1.487(19) . ?
C24_1 C27_1 1.50(2) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 O29_1 1.432(18) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
O29_1 Si30_1 1.685(12) . ?
Si30_1 C32_1 1.861(15) . ?
Si30_1 C31_1 1.865(13) . ?
Si30_1 C33_1 1.879(17) . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 C36_1 1.52(2) . ?
C33_1 C35_1 1.52(2) . ?
C33_1 C34_1 1.55(2) . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
O1_2 C2_2 1.252(13) . ?
C2_2 N3_2 1.388(14) . ?
C2_2 C7_2 1.404(15) . ?
N3_2 C4_2 1.365(14) . ?
N3_2 H3_2 0.8800 . ?
C4_2 N5_2 1.311(15) . ?
C4_2 N11_2 1.344(15) . ?
N5_2 C6_2 1.351(14) . ?
C6_2 C7_2 1.367(15) . ?
C6_2 N10_2 1.380(15) . ?
C7_2 N8_2 1.393(14) . ?
N8_2 C9_2 1.305(15) . ?
C9_2 N10_2 1.398(14) . ?
C9_2 C12_2 1.489(16) . ?
N10_2 C18_2 1.486(15) . ?
N11_2 H11A_2 0.8800 . ?
N11_2 H11B_2 0.8800 . ?
C12_2 C13_2 1.370(16) . ?
C12_2 C17_2 1.375(17) . ?
C13_2 C14_2 1.404(17) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.396(19) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.379(18) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.414(18) . ?
C16_2 H16_2 0.9500 . ?
C17_2 H17_2 0.9500 . ?
C18_2 O19_2 1.401(15) . ?
C18_2 C22_2 1.547(16) . ?
C18_2 H18_2 1.0000 . ?
O19_2 C20_2 1.453(15) . ?
C20_2 C21_2 1.508(18) . ?
C20_2 C28_2 1.538(18) . ?
C20_2 H20_2 1.0000 . ?
C21_2 O25_2 1.469(15) . ?
C21_2 C22_2 1.545(17) . ?
C21_2 H21_2 1.0000 . ?
C22_2 O23_2 1.417(15) . ?
C22_2 H22_2 1.0000 . ?
O23_2 C24_2 1.436(15) . ?
C24_2 O25_2 1.425(17) . ?
C24_2 C26_2 1.493(19) . ?
C24_2 C27_2 1.506(18) . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 O29_2 1.401(16) . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
O29_2 Si30_2 1.669(10) . ?
Si30_2 C31_2 1.848(13) . ?
Si30_2 C32_2 1.870(13) . ?
Si30_2 C33_2 1.891(14) . ?
C31_2 H31A_2 0.9800 . ?
C31_2 H31B_2 0.9800 . ?
C31_2 H31C_2 0.9800 . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 C35_2 1.496(18) . ?
C33_2 C34_2 1.526(19) . ?
C33_2 C36_2 1.589(18) . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 H35A_2 0.9800 . ?
C35_2 H35B_2 0.9800 . ?
C35_2 H35C_2 0.9800 . ?
C36_2 H36A_2 0.9800 . ?
C36_2 H36B_2 0.9800 . ?
C36_2 H36C_2 0.9800 . ?
O1_3 C2_3 1.246(14) . ?
C2_3 N3_3 1.362(15) . ?
C2_3 C7_3 1.391(15) . ?
N3_3 C4_3 1.356(15) . ?
N3_3 H3_3 0.8800 . ?
C4_3 N11_3 1.324(15) . ?
C4_3 N5_3 1.349(15) . ?
N5_3 C6_3 1.373(15) . ?
C6_3 C7_3 1.376(16) . ?
C6_3 N10_3 1.390(15) . ?
C7_3 N8_3 1.388(15) . ?
N8_3 C9_3 1.309(15) . ?
C9_3 N10_3 1.410(15) . ?
C9_3 C12_3 1.465(16) . ?
N10_3 C18_3 1.459(16) . ?
N11_3 H11A_3 0.8800 . ?
N11_3 H11B_3 0.8800 . ?
C12_3 C17_3 1.355(18) . ?
C12_3 C13_3 1.369(18) . ?
C13_3 C14_3 1.390(18) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.39(2) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.40(2) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.410(18) . ?
C16_3 H16_3 0.9500 . ?
C17_3 H17_3 0.9500 . ?
C18_3 O19_3 1.404(17) . ?
C18_3 C22_3 1.522(18) . ?
C18_3 H18_3 1.0000 . ?
O19_3 C20_3 1.433(16) . ?
C20_3 C28_3 1.505(18) . ?
C20_3 C21_3 1.535(18) . ?
C20_3 H20_3 1.0000 . ?
C21_3 O25_3 1.408(15) . ?
C21_3 C22_3 1.508(18) . ?
C21_3 H21_3 1.0000 . ?
C22_3 O23_3 1.419(16) . ?
C22_3 H22_3 1.0000 . ?
O23_3 C24_3 1.437(17) . ?
C24_3 O25_3 1.411(17) . ?
C24_3 C26_3 1.51(2) . ?
C24_3 C27_3 1.522(19) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C28_3 O29_3 1.396(17) . ?
C28_3 H28A_3 0.9900 . ?
C28_3 H28B_3 0.9900 . ?
O29_3 Si30_3 1.676(13) . ?
Si30_3 C33_3 1.85(2) . ?
Si30_3 C31_3 1.88(2) . ?
Si30_3 C32_3 1.90(2) . ?
C31_3 H31A_3 0.9800 . ?
C31_3 H31B_3 0.9800 . ?
C31_3 H31C_3 0.9800 . ?
C32_3 H32A_3 0.9800 . ?
C32_3 H32B_3 0.9800 . ?
C32_3 H32C_3 0.9800 . ?
C33_3 C36_3 1.54(2) . ?
C33_3 C34_3 1.54(2) . ?
C33_3 C35_3 1.54(3) . ?
C34_3 H34A_3 0.9800 . ?
C34_3 H34B_3 0.9800 . ?
C34_3 H34C_3 0.9800 . ?
C35_3 H35A_3 0.9800 . ?
C35_3 H35B_3 0.9800 . ?
C35_3 H35C_3 0.9800 . ?
C36_3 H36A_3 0.9800 . ?
C36_3 H36B_3 0.9800 . ?
C36_3 H36C_3 0.9800 . ?
O1_4 C2_4 1.279(14) . ?
C2_4 N3_4 1.383(15) . ?
C2_4 C7_4 1.397(16) . ?
N3_4 C4_4 1.372(15) . ?
N3_4 H3_4 0.8800 . ?
C4_4 N5_4 1.308(15) . ?
C4_4 N11_4 1.330(15) . ?
N5_4 C6_4 1.344(15) . ?
C6_4 C7_4 1.381(16) . ?
C6_4 N10_4 1.398(15) . ?
C7_4 N8_4 1.392(15) . ?
N8_4 C9_4 1.318(16) . ?
C9_4 N10_4 1.419(16) . ?
C9_4 C12_4 1.482(17) . ?
N10_4 C18_4 1.435(16) . ?
N11_4 H11A_4 0.8800 . ?
N11_4 H11B_4 0.8800 . ?
C12_4 C13_4 1.349(19) . ?
C12_4 C17_4 1.397(19) . ?
C13_4 C14_4 1.430(19) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.38(2) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.40(2) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.412(19) . ?
C16_4 H16_4 0.9500 . ?
C17_4 H17_4 0.9500 . ?
C18_4 O19_4 1.403(18) . ?
C18_4 C22_4 1.522(19) . ?
C18_4 H18_4 1.0000 . ?
O19_4 C20_4 1.452(18) . ?
C20_4 C28_4 1.51(2) . ?
C20_4 C21_4 1.51(2) . ?
C20_4 H20_4 1.0000 . ?
C21_4 O25_4 1.420(16) . ?
C21_4 C22_4 1.521(18) . ?
C21_4 H21_4 1.0000 . ?
C22_4 O23_4 1.429(16) . ?
C22_4 H22_4 1.0000 . ?
O23_4 C24_4 1.450(18) . ?
C24_4 O25_4 1.446(19) . ?
C24_4 C26_4 1.50(2) . ?
C24_4 C27_4 1.52(2) . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C27_4 H27A_4 0.9800 . ?
C27_4 H27B_4 0.9800 . ?
C27_4 H27C_4 0.9800 . ?
C28_4 O29_4 1.374(18) . ?
C28_4 H28A_4 0.9900 . ?
C28_4 H28B_4 0.9900 . ?
O29_4 Si30_4 1.663(13) . ?
Si30_4 C32_4 1.838(18) . ?
Si30_4 C33_4 1.85(2) . ?
Si30_4 C31_4 1.960(19) . ?
C31_4 H31A_4 0.9800 . ?
C31_4 H31B_4 0.9800 . ?
C31_4 H31C_4 0.9800 . ?
C32_4 H32A_4 0.9800 . ?
C32_4 H32B_4 0.9800 . ?
C32_4 H32C_4 0.9800 . ?
C33_4 C34_4 1.53(2) . ?
C33_4 C36_4 1.53(2) . ?
C33_4 C35_4 1.57(2) . ?
C34_4 H34A_4 0.9800 . ?
C34_4 H34B_4 0.9800 . ?
C34_4 H34C_4 0.9800 . ?
C35_4 H35A_4 0.9800 . ?
C35_4 H35B_4 0.9800 . ?
C35_4 H35C_4 0.9800 . ?
C36_4 H36A_4 0.9800 . ?
C36_4 H36B_4 0.9800 . ?
C36_4 H36C_4 0.9800 . ?
O1_5 C2_5 1.237(13) . ?
C2_5 N3_5 1.405(15) . ?
C2_5 C7_5 1.417(16) . ?
N3_5 C4_5 1.376(14) . ?
N3_5 H3_5 0.8800 . ?
C4_5 N5_5 1.326(15) . ?
C4_5 N11_5 1.335(15) . ?
N5_5 C6_5 1.368(14) . ?
C6_5 N10_5 1.380(15) . ?
C6_5 C7_5 1.384(15) . ?
C7_5 N8_5 1.400(15) . ?
N8_5 C9_5 1.293(15) . ?
C9_5 N10_5 1.381(15) . ?
C9_5 C12_5 1.523(16) . ?
N10_5 C18_5 1.475(14) . ?
N11_5 H11A_5 0.8800 . ?
N11_5 H11B_5 0.8800 . ?
C12_5 C13_5 1.346(17) . ?
C12_5 C17_5 1.359(17) . ?
C13_5 C14_5 1.410(17) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.334(19) . ?
C14_5 H14_5 0.9500 . ?
C15_5 C16_5 1.403(19) . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.355(17) . ?
C16_5 H16_5 0.9500 . ?
C17_5 H17_5 0.9500 . ?
C18_5 O19_5 1.423(16) . ?
C18_5 C22_5 1.525(17) . ?
C18_5 H18_5 1.0000 . ?
O19_5 C20_5 1.410(16) . ?
C20_5 C21_5 1.488(19) . ?
C20_5 C28_5 1.51(2) . ?
C20_5 H20_5 1.0000 . ?
C21_5 O25_5 1.467(17) . ?
C21_5 C22_5 1.533(18) . ?
C21_5 H21_5 1.0000 . ?
C22_5 O23_5 1.429(16) . ?
C22_5 H22_5 1.0000 . ?
O23_5 C24_5 1.467(17) . ?
C24_5 O25_5 1.410(18) . ?
C24_5 C26_5 1.465(19) . ?
C24_5 C27_5 1.54(2) . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C27_5 H27A_5 0.9800 . ?
C27_5 H27B_5 0.9800 . ?
C27_5 H27C_5 0.9800 . ?
C28_5 O29_5 1.399(19) . ?
C28_5 H28A_5 0.9900 . ?
C28_5 H28B_5 0.9900 . ?
O29_5 Si30_5 1.586(15) . ?
Si30_5 C31_5 1.87(2) . ?
Si30_5 C33_5 1.87(2) . ?
Si30_5 C32_5 1.97(2) . ?
C31_5 H31A_5 0.9800 . ?
C31_5 H31B_5 0.9800 . ?
C31_5 H31C_5 0.9800 . ?
C32_5 H32A_5 0.9800 . ?
C32_5 H32B_5 0.9800 . ?
C32_5 H32C_5 0.9800 . ?
C33_5 C36_5 1.52(3) . ?
C33_5 C35_5 1.53(3) . ?
C33_5 C34_5 1.55(3) . ?
C34_5 H34A_5 0.9800 . ?
C34_5 H34B_5 0.9800 . ?
C34_5 H34C_5 0.9800 . ?
C35_5 H35A_5 0.9800 . ?
C35_5 H35B_5 0.9800 . ?
C35_5 H35C_5 0.9800 . ?
C36_5 H36A_5 0.9800 . ?
C36_5 H36B_5 0.9800 . ?
C36_5 H36C_5 0.9800 . ?
O1_6 C2_6 1.273(14) . ?
C2_6 N3_6 1.363(14) . ?
C2_6 C7_6 1.425(15) . ?
N3_6 C4_6 1.371(15) . ?
N3_6 H3_6 0.8800 . ?
C4_6 N5_6 1.335(15) . ?
C4_6 N11_6 1.344(14) . ?
N5_6 C6_6 1.366(14) . ?
C6_6 C7_6 1.368(16) . ?
C6_6 N10_6 1.389(15) . ?
C7_6 N8_6 1.362(14) . ?
N8_6 C9_6 1.344(15) . ?
C9_6 N10_6 1.391(15) . ?
C9_6 C12_6 1.480(16) . ?
N10_6 C18_6 1.480(16) . ?
N11_6 H11A_6 0.8800 . ?
N11_6 H11B_6 0.8800 . ?
C12_6 C13_6 1.346(18) . ?
C12_6 C17_6 1.396(19) . ?
C13_6 C14_6 1.393(19) . ?
C13_6 H13_6 0.9500 . ?
C14_6 C15_6 1.35(2) . ?
C14_6 H14_6 0.9500 . ?
C15_6 C16_6 1.37(2) . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.36(2) . ?
C16_6 H16_6 0.9500 . ?
C17_6 H17_6 0.9500 . ?
C18_6 O19_6 1.383(18) . ?
C18_6 C22_6 1.538(18) . ?
C18_6 H18_6 1.0000 . ?
O19_6 C20_6 1.429(18) . ?
C20_6 C28_6 1.49(2) . ?
C20_6 C21_6 1.52(2) . ?
C20_6 H20_6 1.0000 . ?
C21_6 O25_6 1.424(18) . ?
C21_6 C22_6 1.532(19) . ?
C21_6 H21_6 1.0000 . ?
C22_6 O23_6 1.415(17) . ?
C22_6 H22_6 1.0000 . ?
O23_6 C24_6 1.42(2) . ?
C24_6 O25_6 1.41(2) . ?
C24_6 C27_6 1.49(2) . ?
C24_6 C26_6 1.50(2) . ?
C26_6 H26A_6 0.9800 . ?
C26_6 H26B_6 0.9800 . ?
C26_6 H26C_6 0.9800 . ?
C27_6 H27A_6 0.9800 . ?
C27_6 H27B_6 0.9800 . ?
C27_6 H27C_6 0.9800 . ?
C28_6 O29_6 1.42(2) . ?
C28_6 H28A_6 0.9900 . ?
C28_6 H28B_6 0.9900 . ?
O29_6 Si30_6 1.65(2) . ?
Si30_6 C31_6 1.84(2) . ?
Si30_6 C33_6 1.87(2) . ?
Si30_6 C32_6 1.93(2) . ?
C31_6 H31A_6 0.9800 . ?
C31_6 H31B_6 0.9800 . ?
C31_6 H31C_6 0.9800 . ?
C32_6 H32A_6 0.9800 . ?
C32_6 H32B_6 0.9800 . ?
C32_6 H32C_6 0.9800 . ?
C33_6 C34_6 1.53(3) . ?
C33_6 C35_6 1.53(3) . ?
C33_6 C36_6 1.55(3) . ?
C34_6 H34A_6 0.9800 . ?
C34_6 H34B_6 0.9800 . ?
C34_6 H34C_6 0.9800 . ?
C35_6 H35A_6 0.9800 . ?
C35_6 H35B_6 0.9800 . ?
C35_6 H35C_6 0.9800 . ?
C36_6 H36A_6 0.9800 . ?
C36_6 H36B_6 0.9800 . ?
C36_6 H36C_6 0.9800 . ?
O1_7 C2_7 1.281(13) . ?
C2_7 N3_7 1.389(15) . ?
C2_7 C7_7 1.409(16) . ?
N3_7 C4_7 1.344(15) . ?
N3_7 H3_7 0.8800 . ?
C4_7 N5_7 1.294(15) . ?
C4_7 N11_7 1.372(16) . ?
N5_7 C6_7 1.366(15) . ?
C6_7 C7_7 1.367(16) . ?
C6_7 N10_7 1.373(15) . ?
C7_7 N8_7 1.380(15) . ?
N8_7 C9_7 1.319(14) . ?
C9_7 N10_7 1.374(15) . ?
C9_7 C12_7 1.480(16) . ?
N10_7 C18_7 1.482(15) . ?
N11_7 H11A_7 0.8800 . ?
N11_7 H11B_7 0.8800 . ?
C12_7 C13_7 1.380(17) . ?
C12_7 C17_7 1.406(16) . ?
C13_7 C14_7 1.393(17) . ?
C13_7 H13_7 0.9500 . ?
C14_7 C15_7 1.376(18) . ?
C14_7 H14_7 0.9500 . ?
C15_7 C16_7 1.361(19) . ?
C15_7 H15_7 0.9500 . ?
C16_7 C17_7 1.415(18) . ?
C16_7 H16_7 0.9500 . ?
C17_7 H17_7 0.9500 . ?
C18_7 O19_7 1.401(16) . ?
C18_7 C22_7 1.521(18) . ?
C18_7 H18_7 1.0000 . ?
O19_7 C20_7 1.445(17) . ?
C20_7 C28_7 1.52(2) . ?
C20_7 C21_7 1.54(2) . ?
C20_7 H20_7 1.0000 . ?
C21_7 O25_7 1.378(16) . ?
C21_7 C22_7 1.544(18) . ?
C21_7 H21_7 1.0000 . ?
C22_7 O23_7 1.415(16) . ?
C22_7 H22_7 1.0000 . ?
O23_7 C24_7 1.432(18) . ?
C24_7 O25_7 1.421(19) . ?
C24_7 C27_7 1.49(2) . ?
C24_7 C26_7 1.53(2) . ?
C26_7 H26A_7 0.9800 . ?
C26_7 H26B_7 0.9800 . ?
C26_7 H26C_7 0.9800 . ?
C27_7 H27A_7 0.9800 . ?
C27_7 H27B_7 0.9800 . ?
C27_7 H27C_7 0.9800 . ?
C28_7 O29_7 1.43(2) . ?
C28_7 H28A_7 0.9900 . ?
C28_7 H28B_7 0.9900 . ?
O29_7 Si30_7 1.602(16) . ?
Si30_7 C32_7 1.80(2) . ?
Si30_7 C33_7 1.87(2) . ?
Si30_7 C31_7 1.96(2) . ?
C31_7 H31A_7 0.9800 . ?
C31_7 H31B_7 0.9800 . ?
C31_7 H31C_7 0.9800 . ?
C32_7 H32A_7 0.9800 . ?
C32_7 H32B_7 0.9800 . ?
C32_7 H32C_7 0.9800 . ?
C33_7 C35_7 1.52(3) . ?
C33_7 C34_7 1.52(3) . ?
C33_7 C36_7 1.55(3) . ?
C34_7 H34A_7 0.9800 . ?
C34_7 H34B_7 0.9800 . ?
C34_7 H34C_7 0.9800 . ?
C35_7 H35A_7 0.9800 . ?
C35_7 H35B_7 0.9800 . ?
C35_7 H35C_7 0.9800 . ?
C36_7 H36A_7 0.9800 . ?
C36_7 H36B_7 0.9800 . ?
C36_7 H36C_7 0.9800 . ?
O1_8 C2_8 1.261(14) . ?
C2_8 N3_8 1.358(15) . ?
C2_8 C7_8 1.423(15) . ?
N3_8 C4_8 1.373(15) . ?
N3_8 H3_8 0.8800 . ?
C4_8 N11_8 1.323(15) . ?
C4_8 N5_8 1.341(15) . ?
N5_8 C6_8 1.343(14) . ?
C6_8 N10_8 1.373(15) . ?
C6_8 C7_8 1.374(16) . ?
C7_8 N8_8 1.380(15) . ?
N8_8 C9_8 1.328(15) . ?
C9_8 N10_8 1.378(15) . ?
C9_8 C12_8 1.478(16) . ?
N10_8 C18_8 1.523(17) . ?
N11_8 H11A_8 0.8800 . ?
N11_8 H11B_8 0.8800 . ?
C12_8 C13_8 1.348(18) . ?
C12_8 C17_8 1.380(18) . ?
C13_8 C14_8 1.378(18) . ?
C13_8 H13_8 0.9500 . ?
C14_8 C15_8 1.400(19) . ?
C14_8 H14_8 0.9500 . ?
C15_8 C16_8 1.335(19) . ?
C15_8 H15_8 0.9500 . ?
C16_8 C17_8 1.412(18) . ?
C16_8 H16_8 0.9500 . ?
C17_8 H17_8 0.9500 . ?
C18_8 O19_8 1.362(18) . ?
C18_8 C22_8 1.541(19) . ?
C18_8 H18_8 1.0000 . ?
O19_8 C20_8 1.456(17) . ?
C20_8 C28_8 1.51(2) . ?
C20_8 C21_8 1.54(2) . ?
C20_8 H20_8 1.0000 . ?
C21_8 O25_8 1.419(19) . ?
C21_8 C22_8 1.55(2) . ?
C21_8 H21_8 1.0000 . ?
C22_8 O23_8 1.479(18) . ?
C22_8 H22_8 1.0000 . ?
O23_8 C24_8 1.41(2) . ?
C24_8 O25_8 1.45(2) . ?
C24_8 C26_8 1.50(2) . ?
C24_8 C27_8 1.51(2) . ?
C26_8 H26A_8 0.9800 . ?
C26_8 H26B_8 0.9800 . ?
C26_8 H26C_8 0.9800 . ?
C27_8 H27A_8 0.9800 . ?
C27_8 H27B_8 0.9800 . ?
C27_8 H27C_8 0.9800 . ?
C28_8 O29_8 1.448(19) . ?
C28_8 H28A_8 0.9900 . ?
C28_8 H28B_8 0.9900 . ?
O29_8 Si30_8 1.682(16) . ?
Si30_8 C33_8 1.83(2) . ?
Si30_8 C32_8 1.851(18) . ?
Si30_8 C31_8 1.89(2) . ?
C31_8 H31A_8 0.9800 . ?
C31_8 H31B_8 0.9800 . ?
C31_8 H31C_8 0.9800 . ?
C32_8 H32A_8 0.9800 . ?
C32_8 H32B_8 0.9800 . ?
C32_8 H32C_8 0.9800 . ?
C33_8 C35_8 1.54(2) . ?
C33_8 C36_8 1.54(2) . ?
C33_8 C34_8 1.55(2) . ?
C34_8 H34A_8 0.9800 . ?
C34_8 H34B_8 0.9800 . ?
C34_8 H34C_8 0.9800 . ?
C35_8 H35A_8 0.9800 . ?
C35_8 H35B_8 0.9800 . ?
C35_8 H35C_8 0.9800 . ?
C36_8 H36A_8 0.9800 . ?
C36_8 H36B_8 0.9800 . ?
C36_8 H36C_8 0.9800 . ?
O1_9 C2_9 1.276(15) . ?
C2_9 N3_9 1.364(17) . ?
C2_9 C7_9 1.402(17) . ?
N3_9 C4_9 1.375(17) . ?
N3_9 H3_9 0.8800 . ?
C4_9 N11_9 1.314(19) . ?
C4_9 N5_9 1.363(17) . ?
N5_9 C6_9 1.358(17) . ?
C6_9 C7_9 1.368(17) . ?
C6_9 N10_9 1.391(17) . ?
C7_9 N8_9 1.405(17) . ?
N8_9 C9_9 1.335(16) . ?
C9_9 N10_9 1.369(17) . ?
C9_9 C12_9 1.481(17) . ?
N10_9 C18_9 1.455(17) . ?
N11_9 H11A_9 0.8800 . ?
N11_9 H11B_9 0.8800 . ?
C12_9 C13_9 1.342(19) . ?
C12_9 C17_9 1.425(19) . ?
C13_9 C14_9 1.421(19) . ?
C13_9 H13_9 0.9500 . ?
C14_9 C15_9 1.36(2) . ?
C14_9 H14_9 0.9500 . ?
C15_9 C16_9 1.37(2) . ?
C15_9 H15_9 0.9500 . ?
C16_9 C17_9 1.40(2) . ?
C16_9 H16_9 0.9500 . ?
C17_9 H17_9 0.9500 . ?
C18_9 O19_9 1.40(2) . ?
C18_9 C22_9 1.55(2) . ?
C18_9 H18_9 1.0000 . ?
O19_9 C20_9 1.44(2) . ?
C20_9 C21_9 1.50(2) . ?
C20_9 C28_9 1.53(2) . ?
C20_9 H20_9 1.0000 . ?
C21_9 O25_9 1.424(19) . ?
C21_9 C22_9 1.52(2) . ?
C21_9 H21_9 1.0000 . ?
C22_9 O23_9 1.433(18) . ?
C22_9 H22_9 1.0000 . ?
O23_9 C24_9 1.442(19) . ?
C24_9 O25_9 1.42(2) . ?
C24_9 C26_9 1.50(2) . ?
C24_9 C27_9 1.50(2) . ?
C26_9 H26A_9 0.9800 . ?
C26_9 H26B_9 0.9800 . ?
C26_9 H26C_9 0.9800 . ?
C27_9 H27A_9 0.9800 . ?
C27_9 H27B_9 0.9800 . ?
C27_9 H27C_9 0.9800 . ?
C28_9 O29_9 1.45(2) . ?
C28_9 H28A_9 0.9900 . ?
C28_9 H28B_9 0.9900 . ?
O29_9 Si30_9 1.61(2) . ?
Si30_9 C32_9 1.84(2) . ?
Si30_9 C31_9 1.90(2) . ?
Si30_9 C33_9 1.92(2) . ?
C31_9 H31A_9 0.9800 . ?
C31_9 H31B_9 0.9800 . ?
C31_9 H31C_9 0.9800 . ?
C32_9 H32A_9 0.9800 . ?
C32_9 H32B_9 0.9800 . ?
C32_9 H32C_9 0.9800 . ?
C33_9 C36_9 1.53(3) . ?
C33_9 C34_9 1.56(3) . ?
C33_9 C35_9 1.56(3) . ?
C34_9 H34A_9 0.9800 . ?
C34_9 H34B_9 0.9800 . ?
C34_9 H34C_9 0.9800 . ?
C35_9 H35A_9 0.9800 . ?
C35_9 H35B_9 0.9800 . ?
C35_9 H35C_9 0.9800 . ?
C36_9 H36A_9 0.9800 . ?
C36_9 H36B_9 0.9800 . ?
C36_9 H36C_9 0.9800 . ?
O1_10 C2_10 1.261(16) . ?
C2_10 N3_10 1.350(17) . ?
C2_10 C7_10 1.422(18) . ?
N3_10 C4_10 1.355(17) . ?
N3_10 H3_10 0.8800 . ?
C4_10 N5_10 1.323(17) . ?
C4_10 N11_10 1.340(17) . ?
N5_10 C6_10 1.355(16) . ?
C6_10 N10_10 1.382(16) . ?
C6_10 C7_10 1.395(17) . ?
C7_10 N8_10 1.421(17) . ?
N8_10 C9_10 1.277(17) . ?
C9_10 N10_10 1.430(17) . ?
C9_10 C12_10 1.476(18) . ?
N10_10 C18_10 1.436(16) . ?
N11_10 H11A_10 0.8800 . ?
N11_10 H11B_10 0.8800 . ?
C12_10 C13_10 1.36(2) . ?
C12_10 C17_10 1.422(19) . ?
C13_10 C14_10 1.39(2) . ?
C13_10 H13_10 0.9500 . ?
C14_10 C15_10 1.40(2) . ?
C14_10 H14_10 0.9500 . ?
C15_10 C16_10 1.42(2) . ?
C15_10 H15_10 0.9500 . ?
C16_10 C17_10 1.39(2) . ?
C16_10 H16_10 0.9500 . ?
C17_10 H17_10 0.9500 . ?
C18_10 O19_10 1.403(18) . ?
C18_10 C22_10 1.567(19) . ?
C18_10 H18_10 1.0000 . ?
O19_10 C20_10 1.393(19) . ?
C20_10 C21_10 1.52(2) . ?
C20_10 C28_10 1.55(2) . ?
C20_10 H20_10 1.0000 . ?
C21_10 O25_10 1.438(17) . ?
C21_10 C22_10 1.535(19) . ?
C21_10 H21_10 1.0000 . ?
C22_10 O23_10 1.421(17) . ?
C22_10 H22_10 1.0000 . ?
O23_10 C24_10 1.402(17) . ?
C24_10 O25_10 1.427(18) . ?
C24_10 C26_10 1.49(2) . ?
C24_10 C27_10 1.53(2) . ?
C26_10 H26A_10 0.9800 . ?
C26_10 H26B_10 0.9800 . ?
C26_10 H26C_10 0.9800 . ?
C27_10 H27A_10 0.9800 . ?
C27_10 H27B_10 0.9800 . ?
C27_10 H27C_10 0.9800 . ?
C28_10 O29_10 1.30(2) . ?
C28_10 H28A_10 0.9900 . ?
C28_10 H28B_10 0.9900 . ?
Si30_10 O29_10 1.56(2) . ?
Si30_10 C33_10 1.89(2) . ?
Si30_10 C31_10 1.91(2) . ?
Si30_10 C32_10 1.93(2) . ?
C31_10 H31A_10 0.9800 . ?
C31_10 H31B_10 0.9800 . ?
C31_10 H31C_10 0.9800 . ?
C32_10 H32A_10 0.9800 . ?
C32_10 H32B_10 0.9800 . ?
C32_10 H32C_10 0.9800 . ?
C33_10 C35_10 1.53(3) . ?
C33_10 C36_10 1.55(3) . ?
C33_10 C34_10 1.56(3) . ?
C34_10 H34A_10 0.9800 . ?
C34_10 H34B_10 0.9800 . ?
C34_10 H34C_10 0.9800 . ?
C35_10 H35A_10 0.9800 . ?
C35_10 H35B_10 0.9800 . ?
C35_10 H35C_10 0.9800 . ?
C36_10 H36A_10 0.9800 . ?
C36_10 H36B_10 0.9800 . ?
C36_10 H36C_10 0.9800 . ?
O1_11 C2_11 1.255(16) . ?
C2_11 N3_11 1.357(17) . ?
C2_11 C7_11 1.426(17) . ?
N3_11 C4_11 1.365(17) . ?
N3_11 H3_11 0.8800 . ?
C4_11 N11_11 1.309(17) . ?
C4_11 N5_11 1.345(17) . ?
N5_11 C6_11 1.362(17) . ?
C6_11 C7_11 1.373(18) . ?
C6_11 N10_11 1.390(16) . ?
C7_11 N8_11 1.385(17) . ?
N8_11 C9_11 1.320(17) . ?
C9_11 N10_11 1.371(18) . ?
C9_11 C12_11 1.517(18) . ?
N10_11 C18_11 1.451(17) . ?
N11_11 H11A_11 0.8800 . ?
N11_11 H11B_11 0.8800 . ?
C12_11 C13_11 1.35(2) . ?
C12_11 C17_11 1.38(2) . ?
C13_11 C14_11 1.41(2) . ?
C13_11 H13_11 0.9500 . ?
C14_11 C15_11 1.37(2) . ?
C14_11 H14_11 0.9500 . ?
C15_11 C16_11 1.40(2) . ?
C15_11 H15_11 0.9500 . ?
C16_11 C17_11 1.40(2) . ?
C16_11 H16_11 0.9500 . ?
C17_11 H17_11 0.9500 . ?
C18_11 O19_11 1.42(2) . ?
C18_11 C22_11 1.54(2) . ?
C18_11 H18_11 1.0000 . ?
O19_11 C20_11 1.44(2) . ?
C20_11 C21_11 1.54(2) . ?
C20_11 C28_11 1.58(2) . ?
C20_11 H20_11 1.0000 . ?
C21_11 O25_11 1.413(19) . ?
C21_11 C22_11 1.52(2) . ?
C21_11 H21_11 1.0000 . ?
C22_11 O23_11 1.458(18) . ?
C22_11 H22_11 1.0000 . ?
O23_11 C24_11 1.38(2) . ?
C24_11 O25_11 1.40(2) . ?
C24_11 C26_11 1.47(2) . ?
C24_11 C27_11 1.54(2) . ?
C26_11 H26A_11 0.9800 . ?
C26_11 H26B_11 0.9800 . ?
C26_11 H26C_11 0.9800 . ?
C27_11 H27A_11 0.9800 . ?
C27_11 H27B_11 0.9800 . ?
C27_11 H27C_11 0.9800 . ?
C28_11 O29_11 1.43(2) . ?
C28_11 H28A_11 0.9900 . ?
C28_11 H28B_11 0.9900 . ?
O29_11 Si30_11 1.680(19) . ?
Si30_11 C32_11 1.84(2) . ?
Si30_11 C33_11 1.85(2) . ?
Si30_11 C31_11 1.86(2) . ?
C31_11 H31A_11 0.9800 . ?
C31_11 H31B_11 0.9800 . ?
C31_11 H31C_11 0.9800 . ?
C32_11 H32A_11 0.9800 . ?
C32_11 H32B_11 0.9800 . ?
C32_11 H32C_11 0.9800 . ?
C33_11 C35_11 1.52(2) . ?
C33_11 C34_11 1.58(2) . ?
C33_11 C36_11 1.60(3) . ?
C34_11 H34A_11 0.9800 . ?
C34_11 H34B_11 0.9800 . ?
C34_11 H34C_11 0.9800 . ?
C35_11 H35A_11 0.9800 . ?
C35_11 H35B_11 0.9800 . ?
C35_11 H35C_11 0.9800 . ?
C36_11 H36A_11 0.9800 . ?
C36_11 H36B_11 0.9800 . ?
C36_11 H36C_11 0.9800 . ?
O1_12 C2_12 1.272(15) . ?
C2_12 N3_12 1.388(15) . ?
C2_12 C7_12 1.398(17) . ?
N3_12 C4_12 1.367(16) . ?
N3_12 H3_12 0.8800 . ?
C4_12 N11_12 1.320(17) . ?
C4_12 N5_12 1.347(17) . ?
N5_12 C6_12 1.326(15) . ?
C6_12 N10_12 1.383(16) . ?
C6_12 C7_12 1.391(17) . ?
C7_12 N8_12 1.374(15) . ?
N8_12 C9_12 1.356(16) . ?
C9_12 N10_12 1.380(15) . ?
C9_12 C12_12 1.458(16) . ?
N10_12 C18_12 1.486(16) . ?
N11_12 H11A_12 0.8800 . ?
N11_12 H11B_12 0.8800 . ?
C12_12 C13_12 1.387(17) . ?
C12_12 C17_12 1.418(17) . ?
C13_12 C14_12 1.404(18) . ?
C13_12 H13_12 0.9500 . ?
C14_12 C15_12 1.354(18) . ?
C14_12 H14_12 0.9500 . ?
C15_12 C16_12 1.400(18) . ?
C15_12 H15_12 0.9500 . ?
C16_12 C17_12 1.368(17) . ?
C16_12 H16_12 0.9500 . ?
C17_12 H17_12 0.9500 . ?
C18_12 O19_12 1.372(17) . ?
C18_12 C22_12 1.539(18) . ?
C18_12 H18_12 1.0000 . ?
O19_12 C20_12 1.434(17) . ?
C20_12 C21_12 1.480(19) . ?
C20_12 C28_12 1.49(2) . ?
C20_12 H20_12 1.0000 . ?
C21_12 O25_12 1.411(16) . ?
C21_12 C22_12 1.522(19) . ?
C21_12 H21_12 1.0000 . ?
C22_12 O23_12 1.442(17) . ?
C22_12 H22_12 1.0000 . ?
O23_12 C24_12 1.418(18) . ?
C24_12 O25_12 1.369(19) . ?
C24_12 C27_12 1.45(2) . ?
C24_12 C26_12 1.60(2) . ?
C26_12 H26A_12 0.9800 . ?
C26_12 H26B_12 0.9800 . ?
C26_12 H26C_12 0.9800 . ?
C27_12 H27A_12 0.9800 . ?
C27_12 H27B_12 0.9800 . ?
C27_12 H27C_12 0.9800 . ?
C28_12 O29_12 1.42(2) . ?
C28_12 H28A_12 0.9900 . ?
C28_12 H28B_12 0.9900 . ?
Si30_12 O29_12 1.627(15) . ?
Si30_12 C33_12 1.88(2) . ?
Si30_12 C32_12 1.88(2) . ?
Si30_12 C31_12 1.90(2) . ?
C31_12 H31A_12 0.9800 . ?
C31_12 H31B_12 0.9800 . ?
C31_12 H31C_12 0.9800 . ?
C32_12 H32A_12 0.9800 . ?
C32_12 H32B_12 0.9800 . ?
C32_12 H32C_12 0.9800 . ?
C33_12 C36_12 1.52(2) . ?
C33_12 C34_12 1.55(3) . ?
C33_12 C35_12 1.56(2) . ?
C34_12 H34A_12 0.9800 . ?
C34_12 H34B_12 0.9800 . ?
C34_12 H34C_12 0.9800 . ?
C35_12 H35A_12 0.9800 . ?
C35_12 H35B_12 0.9800 . ?
C35_12 H35C_12 0.9800 . ?
C36_12 H36A_12 0.9800 . ?
C36_12 H36B_12 0.9800 . ?
C36_12 H36C_12 0.9800 . ?
O1_13 C2_13 1.244(15) . ?
C2_13 N3_13 1.365(16) . ?
C2_13 C7_13 1.394(17) . ?
N3_13 C4_13 1.391(16) . ?
N3_13 H3_13 0.8800 . ?
C4_13 N11_13 1.325(16) . ?
C4_13 N5_13 1.343(16) . ?
N5_13 C6_13 1.338(15) . ?
C6_13 C7_13 1.390(17) . ?
C6_13 N10_13 1.407(15) . ?
C7_13 N8_13 1.416(16) . ?
N8_13 C9_13 1.310(16) . ?
C9_13 N10_13 1.417(16) . ?
C9_13 C12_13 1.485(17) . ?
N10_13 C18_13 1.467(16) . ?
N11_13 H11A_13 0.8800 . ?
N11_13 H11B_13 0.8800 . ?
C12_13 C13_13 1.361(19) . ?
C12_13 C17_13 1.384(19) . ?
C13_13 C14_13 1.395(19) . ?
C13_13 H13_13 0.9500 . ?
C14_13 C15_13 1.38(2) . ?
C14_13 H14_13 0.9500 . ?
C15_13 C16_13 1.38(2) . ?
C15_13 H15_13 0.9500 . ?
C16_13 C17_13 1.369(19) . ?
C16_13 H16_13 0.9500 . ?
C17_13 H17_13 0.9500 . ?
C18_13 O19_13 1.413(19) . ?
C18_13 C22_13 1.53(2) . ?
C18_13 H18_13 1.0000 . ?
O19_13 C20_13 1.406(19) . ?
C20_13 C28_13 1.47(2) . ?
C20_13 C21_13 1.53(2) . ?
C20_13 H20_13 1.0000 . ?
C21_13 O25_13 1.475(17) . ?
C21_13 C22_13 1.53(2) . ?
C21_13 H21_13 1.0000 . ?
C22_13 O23_13 1.427(18) . ?
C22_13 H22_13 1.0000 . ?
O23_13 C24_13 1.439(18) . ?
C24_13 O25_13 1.46(2) . ?
C24_13 C27_13 1.50(2) . ?
C24_13 C26_13 1.54(2) . ?
C26_13 H26A_13 0.9800 . ?
C26_13 H26B_13 0.9800 . ?
C26_13 H26C_13 0.9800 . ?
C27_13 H27A_13 0.9800 . ?
C27_13 H27B_13 0.9800 . ?
C27_13 H27C_13 0.9800 . ?
C28_13 O29_13 1.42(2) . ?
C28_13 H28A_13 0.9900 . ?
C28_13 H28B_13 0.9900 . ?
O29_13 Si30_13 1.641(16) . ?
Si30_13 C33_13 1.82(2) . ?
Si30_13 C31_13 1.86(2) . ?
Si30_13 C32_13 2.00(2) . ?
C31_13 H31A_13 0.9800 . ?
C31_13 H31B_13 0.9800 . ?
C31_13 H31C_13 0.9800 . ?
C32_13 H32A_13 0.9800 . ?
C32_13 H32B_13 0.9800 . ?
C32_13 H32C_13 0.9800 . ?
C33_13 C34_13 1.52(3) . ?
C33_13 C35_13 1.53(2) . ?
C33_13 C36_13 1.56(2) . ?
C34_13 H34A_13 0.9800 . ?
C34_13 H34B_13 0.9800 . ?
C34_13 H34C_13 0.9800 . ?
C35_13 H35A_13 0.9800 . ?
C35_13 H35B_13 0.9800 . ?
C35_13 H35C_13 0.9800 . ?
C36_13 H36A_13 0.9800 . ?
C36_13 H36B_13 0.9800 . ?
C36_13 H36C_13 0.9800 . ?
O1_14 C2_14 1.286(16) . ?
C2_14 N3_14 1.363(17) . ?
C2_14 C7_14 1.407(17) . ?
N3_14 C4_14 1.339(18) . ?
N3_14 H3_14 0.8800 . ?
C4_14 N5_14 1.347(17) . ?
C4_14 N11_14 1.376(17) . ?
N5_14 C6_14 1.339(17) . ?
C6_14 C7_14 1.369(18) . ?
C6_14 N10_14 1.390(16) . ?
C7_14 N8_14 1.410(17) . ?
N8_14 C9_14 1.319(17) . ?
C9_14 N10_14 1.374(17) . ?
C9_14 C12_14 1.500(17) . ?
N10_14 C18_14 1.452(17) . ?
N11_14 H11A_14 0.8800 . ?
N11_14 H11B_14 0.8800 . ?
C12_14 C13_14 1.345(19) . ?
C12_14 C17_14 1.374(19) . ?
C13_14 C14_14 1.40(2) . ?
C13_14 H13_14 0.9500 . ?
C14_14 C15_14 1.40(2) . ?
C14_14 H14_14 0.9500 . ?
C15_14 C16_14 1.38(2) . ?
C15_14 H15_14 0.9500 . ?
C16_14 C17_14 1.39(2) . ?
C16_14 H16_14 0.9500 . ?
C17_14 H17_14 0.9500 . ?
C18_14 O19_14 1.395(19) . ?
C18_14 C22_14 1.550(19) . ?
C18_14 H18_14 1.0000 . ?
O19_14 C20_14 1.49(2) . ?
C20_14 C28_14 1.49(2) . ?
C20_14 C21_14 1.53(2) . ?
C20_14 H20_14 1.0000 . ?
C21_14 O25_14 1.44(2) . ?
C21_14 C22_14 1.49(2) . ?
C21_14 H21_14 1.0000 . ?
C22_14 O23_14 1.478(18) . ?
C22_14 H22_14 1.0000 . ?
O23_14 C24_14 1.44(2) . ?
C24_14 O25_14 1.42(2) . ?
C24_14 C26_14 1.50(2) . ?
C24_14 C27_14 1.54(2) . ?
C26_14 H26A_14 0.9800 . ?
C26_14 H26B_14 0.9800 . ?
C26_14 H26C_14 0.9800 . ?
C27_14 H27A_14 0.9800 . ?
C27_14 H27B_14 0.9800 . ?
C27_14 H27C_14 0.9800 . ?
C28_14 O29_14 1.40(2) . ?
C28_14 H28A_14 0.9900 . ?
C28_14 H28B_14 0.9900 . ?
Si30_14 O29_14 1.62(2) . ?
Si30_14 C32_14 1.82(2) . ?
Si30_14 C33_14 1.89(2) . ?
Si30_14 C31_14 1.96(3) . ?
C31_14 H31D_14 0.9800 . ?
C31_14 H31E_14 0.9800 . ?
C31_14 H31F_14 0.9800 . ?
C32_14 H32D_14 0.9800 . ?
C32_14 H32E_14 0.9800 . ?
C32_14 H32F_14 0.9800 . ?
C33_14 C36_14 1.52(3) . ?
C33_14 C35_14 1.53(3) . ?
C33_14 C34_14 1.53(3) . ?
C34_14 H34D_14 0.9800 . ?
C34_14 H34E_14 0.9800 . ?
C34_14 H34F_14 0.9800 . ?
C35_14 H35D_14 0.9800 . ?
C35_14 H35E_14 0.9800 . ?
C35_14 H35F_14 0.9800 . ?
C36_14 H36D_14 0.9800 . ?
C36_14 H36E_14 0.9800 . ?
C36_14 H36F_14 0.9800 . ?
O1_15 C2_15 1.282(15) . ?
C2_15 N3_15 1.378(16) . ?
C2_15 C7_15 1.398(17) . ?
N3_15 C4_15 1.351(17) . ?
N3_15 H3_15 0.8800 . ?
C4_15 N5_15 1.321(17) . ?
C4_15 N11_15 1.352(17) . ?
N5_15 C6_15 1.364(16) . ?
C6_15 C7_15 1.348(16) . ?
C6_15 N10_15 1.394(16) . ?
C7_15 N8_15 1.377(16) . ?
N8_15 C9_15 1.325(16) . ?
C9_15 N10_15 1.413(16) . ?
C9_15 C12_15 1.477(17) . ?
N10_15 C18_15 1.465(16) . ?
N11_15 H11A_15 0.8800 . ?
N11_15 H11B_15 0.8800 . ?
C12_15 C13_15 1.367(19) . ?
C12_15 C17_15 1.382(18) . ?
C13_15 C14_15 1.397(19) . ?
C13_15 H13_15 0.9500 . ?
C14_15 C15_15 1.40(2) . ?
C14_15 H14_15 0.9500 . ?
C15_15 C16_15 1.36(2) . ?
C15_15 H15_15 0.9500 . ?
C16_15 C17_15 1.377(19) . ?
C16_15 H16_15 0.9500 . ?
C17_15 H17_15 0.9500 . ?
C18_15 O19_15 1.401(19) . ?
C18_15 C22_15 1.56(2) . ?
C18_15 H18_15 1.0000 . ?
O19_15 C20_15 1.42(2) . ?
C20_15 C28_15 1.53(2) . ?
C20_15 C21_15 1.55(2) . ?
C20_15 H20_15 1.0000 . ?
C21_15 O25_15 1.42(2) . ?
C21_15 C22_15 1.53(2) . ?
C21_15 H21_15 1.0000 . ?
C22_15 O23_15 1.412(19) . ?
C22_15 H22_15 1.0000 . ?
O23_15 C24_15 1.43(2) . ?
C24_15 O25_15 1.42(2) . ?
C24_15 C27_15 1.49(2) . ?
C24_15 C26_15 1.52(2) . ?
C26_15 H26A_15 0.9800 . ?
C26_15 H26B_15 0.9800 . ?
C26_15 H26C_15 0.9800 . ?
C27_15 H27A_15 0.9800 . ?
C27_15 H27B_15 0.9800 . ?
C27_15 H27C_15 0.9800 . ?
C28_15 O29_15 1.38(2) . ?
C28_15 H28A_15 0.9900 . ?
C28_15 H28B_15 0.9900 . ?
O29_15 Si30_15 1.674(19) . ?
Si30_15 C33_15 1.88(2) . ?
Si30_15 C31_15 1.88(2) . ?
Si30_15 C32_15 1.89(2) . ?
C31_15 H31A_15 0.9800 . ?
C31_15 H31B_15 0.9800 . ?
C31_15 H31C_15 0.9800 . ?
C32_15 H32A_15 0.9800 . ?
C32_15 H32B_15 0.9800 . ?
C32_15 H32C_15 0.9800 . ?
C33_15 C35_15 1.53(2) . ?
C33_15 C34_15 1.55(3) . ?
C33_15 C36_15 1.56(3) . ?
C34_15 H34A_15 0.9800 . ?
C34_15 H34B_15 0.9800 . ?
C34_15 H34C_15 0.9800 . ?
C35_15 H35A_15 0.9800 . ?
C35_15 H35B_15 0.9800 . ?
C35_15 H35C_15 0.9800 . ?
C36_15 H36A_15 0.9800 . ?
C36_15 H36B_15 0.9800 . ?
C36_15 H36C_15 0.9800 . ?
O1_16 C2_16 1.236(14) . ?
C2_16 N3_16 1.390(15) . ?
C2_16 C7_16 1.429(17) . ?
N3_16 C4_16 1.365(15) . ?
N3_16 H3_16 0.8800 . ?
C4_16 N5_16 1.338(15) . ?
C4_16 N11_16 1.354(15) . ?
N5_16 C6_16 1.355(15) . ?
C6_16 N10_16 1.381(16) . ?
C6_16 C7_16 1.382(16) . ?
C7_16 N8_16 1.370(16) . ?
N8_16 C9_16 1.307(16) . ?
C9_16 N10_16 1.393(15) . ?
C9_16 C12_16 1.523(18) . ?
N10_16 C18_16 1.485(16) . ?
N11_16 H11A_16 0.8800 . ?
N11_16 H11B_16 0.8800 . ?
C12_16 C17_16 1.352(19) . ?
C12_16 C13_16 1.365(19) . ?
C13_16 C14_16 1.41(2) . ?
C13_16 H13_16 0.9500 . ?
C14_16 C15_16 1.40(2) . ?
C14_16 H14_16 0.9500 . ?
C15_16 C16_16 1.38(2) . ?
C15_16 H15_16 0.9500 . ?
C16_16 C17_16 1.41(2) . ?
C16_16 H16_16 0.9500 . ?
C17_16 H17_16 0.9500 . ?
C18_16 O19_16 1.405(18) . ?
C18_16 C22_16 1.550(17) . ?
C18_16 H18_16 1.0000 . ?
O19_16 C20_16 1.440(17) . ?
C20_16 C28_16 1.53(2) . ?
C20_16 C21_16 1.526(18) . ?
C20_16 H20_16 1.0000 . ?
C21_16 O25_16 1.412(15) . ?
C21_16 C22_16 1.530(18) . ?
C21_16 H21_16 1.0000 . ?
C22_16 O23_16 1.429(16) . ?
C22_16 H22_16 1.0000 . ?
O23_16 C24_16 1.432(16) . ?
C24_16 O25_16 1.417(18) . ?
C24_16 C27_16 1.500(18) . ?
C24_16 C26_16 1.536(18) . ?
C26_16 H26A_16 0.9800 . ?
C26_16 H26B_16 0.9800 . ?
C26_16 H26C_16 0.9800 . ?
C27_16 H27A_16 0.9800 . ?
C27_16 H27B_16 0.9800 . ?
C27_16 H27C_16 0.9800 . ?
C28_16 O29_16 1.439(18) . ?
C28_16 H28A_16 0.9900 . ?
C28_16 H28B_16 0.9900 . ?
Si30_16 O29_16 1.605(17) . ?
Si30_16 C33_16 1.85(2) . ?
Si30_16 C32_16 1.90(2) . ?
Si30_16 C31_16 1.94(2) . ?
C31_16 H31A_16 0.9800 . ?
C31_16 H31B_16 0.9800 . ?
C31_16 H31C_16 0.9800 . ?
C32_16 H32A_16 0.9800 . ?
C32_16 H32B_16 0.9800 . ?
C32_16 H32C_16 0.9800 . ?
C33_16 C36_16 1.52(3) . ?
C33_16 C34_16 1.53(2) . ?
C33_16 C35_16 1.57(3) . ?
C34_16 H34A_16 0.9800 . ?
C34_16 H34B_16 0.9800 . ?
C34_16 H34C_16 0.9800 . ?
C35_16 H35A_16 0.9800 . ?
C35_16 H35B_16 0.9800 . ?
C35_16 H35C_16 0.9800 . ?
C36_16 H36A_16 0.9800 . ?
C36_16 H36B_16 0.9800 . ?
C36_16 H36C_16 0.9800 . ?
O41_21 C42_21 1.243(15) . ?
C42_21 C43_21 1.456(18) . ?
C42_21 C47_21 1.458(18) . ?
C43_21 C44_21 1.357(19) . ?
C43_21 N51_21 1.413(19) . ?
C44_21 C45_21 1.371(19) . ?
C44_21 H44_21 0.9500 . ?
C45_21 C46_21 1.389(19) . ?
C45_21 N54_21 1.442(17) . ?
C46_21 C47_21 1.369(17) . ?
C46_21 H46_21 0.9500 . ?
C47_21 N48_21 1.425(18) . ?
N48_21 O49_21 1.222(16) . ?
N48_21 O50_21 1.237(17) . ?
N51_21 O52_21 1.173(18) . ?
N51_21 O53_21 1.23(2) . ?
N54_21 O56_21 1.213(17) . ?
N54_21 O55_21 1.255(18) . ?
O41_22 C42_22 1.227(18) . ?
C42_22 C43_22 1.42(2) . ?
C42_22 C47_22 1.475(19) . ?
C43_22 C44_22 1.39(2) . ?
C43_22 N51_22 1.46(2) . ?
C44_22 C45_22 1.35(2) . ?
C44_22 H44_22 0.9500 . ?
C45_22 N54_22 1.393(19) . ?
C45_22 C46_22 1.41(2) . ?
C46_22 C47_22 1.359(19) . ?
C46_22 H46_22 0.9500 . ?
C47_22 N48_22 1.47(2) . ?
N48_22 O50_22 1.19(2) . ?
N48_22 O49_22 1.22(2) . ?
N51_22 O52_22 1.215(19) . ?
N51_22 O53_22 1.257(19) . ?
N54_22 O55_22 1.256(18) . ?
N54_22 O56_22 1.319(19) . ?
O41_23 C42_23 1.258(16) . ?
C42_23 C47_23 1.416(18) . ?
C42_23 C43_23 1.484(19) . ?
C43_23 C44_23 1.344(18) . ?
C43_23 N51_23 1.437(19) . ?
C44_23 C45_23 1.407(19) . ?
C44_23 H44_23 0.9500 . ?
C45_23 C46_23 1.355(18) . ?
C45_23 N54_23 1.420(16) . ?
C46_23 C47_23 1.391(17) . ?
C46_23 H46_23 0.9500 . ?
C47_23 N48_23 1.466(17) . ?
N48_23 O49_23 1.222(14) . ?
N48_23 O50_23 1.269(15) . ?
N51_23 O52_23 1.216(18) . ?
N51_23 O53_23 1.243(18) . ?
N54_23 O56_23 1.234(16) . ?
N54_23 O55_23 1.238(16) . ?
O41_24 C42_24 1.267(15) . ?
C42_24 C43_24 1.438(17) . ?
C42_24 C47_24 1.456(17) . ?
C43_24 C44_24 1.374(18) . ?
C43_24 N51_24 1.426(18) . ?
C44_24 C45_24 1.41(2) . ?
C44_24 H44_24 0.9500 . ?
C45_24 C46_24 1.395(19) . ?
C45_24 N54_24 1.435(18) . ?
C46_24 C47_24 1.351(18) . ?
C46_24 H46_24 0.9500 . ?
C47_24 N48_24 1.466(16) . ?
N48_24 O50_24 1.233(15) . ?
N48_24 O49_24 1.233(15) . ?
N51_24 O52_24 1.221(16) . ?
N51_24 O53_24 1.231(16) . ?
N54_24 O55_24 1.228(18) . ?
N54_24 O56_24 1.255(19) . ?
C61_31 C62_31 1.49(2) . ?
C62_31 C63_31 1.51(2) . ?
C63_31 C64_31 1.51(2) . ?
C64_31 C65_31 1.54(2) . ?
C65_31 C66_31 1.54(2) . ?
C61_32 C62_32 1.50(3) . ?
C62_32 C63_32 1.47(3) . ?
C63_32 C64_32 1.50(3) . ?
C64_32 C65_32 1.48(3) . ?
C65_32 C66_32 1.51(3) . ?
C61_33 C62_33 1.52(3) . ?
C62_33 C63_33 1.56(3) . ?
C63_33 C64_33 1.53(3) . ?
C64_33 C65_33 1.49(3) . ?
C65_33 C66_33 1.53(3) . ?
C61_34 C62_34 1.46(3) . ?
C62_34 C63_34 1.48(3) . ?
C63_34 C64_34 1.48(3) . ?
C64_34 C65_34 1.54(3) . ?
C65_34 C66_34 1.57(3) . ?
C66_35^a C65_35^a 1.53(3) . ?
C65_35^a C64_35^a 1.53(3) . ?
C64_35^a C63_35^a 1.50(3) . ?
C63_35^a C62_35^a 1.52(3) . ?
C62_35^a C61_35^a 1.54(3) . ?
C66_36 C65_36 1.48(3) . ?
C65_36 C64_36 1.48(3) . ?
C64_36 C63_36 1.52(3) . ?
C63_36 C62_36 1.52(3) . ?
C62_36 C61_36 1.54(3) . ?
C66_37 C65_37 1.50(3) . ?
C65_37 C64_37 1.52(3) . ?
C64_37 C63_37 1.51(3) . ?
C63_37 C62_37 1.52(3) . ?
C62_37 C61_37 1.55(3) . ?
C66_39 C65_39 1.48(3) . ?
C65_39 C64_39 1.51(3) . ?
C64_39 C63_39 1.54(3) . ?
C63_39 C62_39 1.52(3) . ?
C62_39 C61_39 1.53(3) . ?
C66_41 C65_41 1.53(3) . ?
C65_41 C64_41 1.52(3) . ?
C64_41 C63_41 1.52(3) . ?
C63_41 C62_41 1.53(3) . ?
C62_41 C61_41 1.51(3) . ?
C66_42^b C65_42^b 1.51(3) . ?
C65_42^b C64_42^b 1.51(3) . ?
C64_42^b C63_42^b 1.49(3) . ?
C63_42^b C62_42^b 1.51(3) . ?
C62_42^b C61_42^b 1.51(3) . ?
C2_51 C1_51 1.50(3) . ?
C1_51 N_51 1.18(2) . ?
C2_52 C1_52 1.46(3) . ?
C1_52 N_52 1.16(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_5 Sr1 O1_6 73.5(3) . . ?
O1_5 Sr1 O1_8 75.5(3) . . ?
O1_6 Sr1 O1_8 115.4(3) . . ?
O1_5 Sr1 O1_2 125.8(3) . . ?
O1_6 Sr1 O1_2 69.3(3) . . ?
O1_8 Sr1 O1_2 157.1(3) . . ?
O1_5 Sr1 O1_3 157.2(3) . . ?
O1_6 Sr1 O1_3 127.9(3) . . ?
O1_8 Sr1 O1_3 86.5(3) . . ?
O1_2 Sr1 O1_3 74.6(3) . . ?
O1_5 Sr1 O1_4 87.3(3) . . ?
O1_6 Sr1 O1_4 158.0(3) . . ?
O1_8 Sr1 O1_4 68.2(3) . . ?
O1_2 Sr1 O1_4 116.6(3) . . ?
O1_3 Sr1 O1_4 72.9(3) . . ?
O1_5 Sr1 O1_7 118.8(3) . . ?
O1_6 Sr1 O1_7 73.5(3) . . ?
O1_8 Sr1 O1_7 74.4(3) . . ?
O1_2 Sr1 O1_7 86.4(3) . . ?
O1_3 Sr1 O1_7 67.9(3) . . ?
O1_4 Sr1 O1_7 126.6(3) . . ?
O1_5 Sr1 O1_1 67.2(3) . . ?
O1_6 Sr1 O1_1 88.9(3) . . ?
O1_8 Sr1 O1_1 127.0(3) . . ?
O1_2 Sr1 O1_1 74.1(3) . . ?
O1_3 Sr1 O1_1 115.9(3) . . ?
O1_4 Sr1 O1_1 73.6(3) . . ?
O1_7 Sr1 O1_1 157.4(3) . . ?
O1_14 Sr2 O1_15 73.5(3) . . ?
O1_14 Sr2 O1_16 117.7(4) . . ?
O1_15 Sr2 O1_16 74.3(3) . . ?
O1_14 Sr2 O1_12 157.1(3) . . ?
O1_15 Sr2 O1_12 88.7(3) . . ?
O1_16 Sr2 O1_12 69.2(3) . . ?
O1_14 Sr2 O1_9 126.4(3) . . ?
O1_15 Sr2 O1_9 157.7(3) . . ?
O1_16 Sr2 O1_9 86.2(3) . . ?
O1_12 Sr2 O1_9 74.1(4) . . ?
O1_14 Sr2 O1_10 71.4(5) . . ?
O1_15 Sr2 O1_10 128.8(3) . . ?
O1_16 Sr2 O1_10 156.3(3) . . ?
O1_12 Sr2 O1_10 111.6(5) . . ?
O1_9 Sr2 O1_10 71.9(4) . . ?
O1_14 Sr2 O1_11 87.3(4) . . ?
O1_15 Sr2 O1_11 67.5(3) . . ?
O1_16 Sr2 O1_11 125.3(3) . . ?
O1_12 Sr2 O1_11 72.3(3) . . ?
O1_9 Sr2 O1_11 118.4(4) . . ?
O1_10 Sr2 O1_11 74.8(4) . . ?
O1_14 Sr2 O1_13 73.8(3) . . ?
O1_15 Sr2 O1_13 116.8(4) . . ?
O1_16 Sr2 O1_13 75.5(3) . . ?
O1_12 Sr2 O1_13 128.2(3) . . ?
O1_9 Sr2 O1_13 66.8(4) . . ?
O1_10 Sr2 O1_13 87.4(4) . . ?
O1_11 Sr2 O1_13 157.5(3) . . ?
C2_1 O1_1 Sr1 137.1(8) . . ?
O1_1 C2_1 C7_1 127.7(11) . . ?
O1_1 C2_1 N3_1 120.1(11) . . ?
C7_1 C2_1 N3_1 112.2(10) . . ?
C4_1 N3_1 C2_1 123.4(11) . . ?
C4_1 N3_1 H3_1 118.3 . . ?
C2_1 N3_1 H3_1 118.3 . . ?
N5_1 C4_1 N11_1 121.1(12) . . ?
N5_1 C4_1 N3_1 124.0(12) . . ?
N11_1 C4_1 N3_1 114.9(12) . . ?
C4_1 N5_1 C6_1 111.8(11) . . ?
N5_1 C6_1 C7_1 128.3(12) . . ?
N5_1 C6_1 N10_1 125.1(11) . . ?
C7_1 C6_1 N10_1 106.6(10) . . ?
C6_1 C7_1 C2_1 119.9(11) . . ?
C6_1 C7_1 N8_1 109.9(10) . . ?
C2_1 C7_1 N8_1 129.8(11) . . ?
C9_1 N8_1 C7_1 106.1(10) . . ?
N8_1 C9_1 N10_1 111.6(10) . . ?
N8_1 C9_1 C12_1 123.1(11) . . ?
N10_1 C9_1 C12_1 125.1(11) . . ?
C6_1 N10_1 C9_1 105.7(9) . . ?
C6_1 N10_1 C18_1 127.9(11) . . ?
C9_1 N10_1 C18_1 125.8(11) . . ?
C4_1 N11_1 H11A_1 120.0 . . ?
C4_1 N11_1 H11B_1 120.0 . . ?
H11A_1 N11_1 H11B_1 120.0 . . ?
C13_1 C12_1 C17_1 120.3(13) . . ?
C13_1 C12_1 C9_1 118.6(12) . . ?
C17_1 C12_1 C9_1 120.8(13) . . ?
C12_1 C13_1 C14_1 120.7(14) . . ?
C12_1 C13_1 H13_1 119.7 . . ?
C14_1 C13_1 H13_1 119.7 . . ?
C15_1 C14_1 C13_1 118.5(15) . . ?
C15_1 C14_1 H14_1 120.7 . . ?
C13_1 C14_1 H14_1 120.7 . . ?
C14_1 C15_1 C16_1 121.4(15) . . ?
C14_1 C15_1 H15_1 119.3 . . ?
C16_1 C15_1 H15_1 119.3 . . ?
C15_1 C16_1 C17_1 119.3(15) . . ?
C15_1 C16_1 H16_1 120.3 . . ?
C17_1 C16_1 H16_1 120.3 . . ?
C16_1 C17_1 C12_1 119.6(15) . . ?
C16_1 C17_1 H17_1 120.2 . . ?
C12_1 C17_1 H17_1 120.2 . . ?
O19_1 C18_1 N10_1 110.5(11) . . ?
O19_1 C18_1 C22_1 105.4(11) . . ?
N10_1 C18_1 C22_1 114.0(12) . . ?
O19_1 C18_1 H18_1 108.9 . . ?
N10_1 C18_1 H18_1 108.9 . . ?
C22_1 C18_1 H18_1 108.9 . . ?
C18_1 O19_1 C20_1 114.5(12) . . ?
O19_1 C20_1 C21_1 105.4(12) . . ?
O19_1 C20_1 C28_1 110.3(12) . . ?
C21_1 C20_1 C28_1 112.4(14) . . ?
O19_1 C20_1 H20_1 109.6 . . ?
C21_1 C20_1 H20_1 109.5 . . ?
C28_1 C20_1 H20_1 109.5 . . ?
O25_1 C21_1 C20_1 113.1(13) . . ?
O25_1 C21_1 C22_1 105.5(11) . . ?
C20_1 C21_1 C22_1 107.2(13) . . ?
O25_1 C21_1 H21_1 110.3 . . ?
C20_1 C21_1 H21_1 110.3 . . ?
C22_1 C21_1 H21_1 110.3 . . ?
O23_1 C22_1 C21_1 102.8(11) . . ?
O23_1 C22_1 C18_1 107.4(12) . . ?
C21_1 C22_1 C18_1 104.7(12) . . ?
O23_1 C22_1 H22_1 113.7 . . ?
C21_1 C22_1 H22_1 113.7 . . ?
C18_1 C22_1 H22_1 113.7 . . ?
C22_1 O23_1 C24_1 107.1(11) . . ?
O25_1 C24_1 O23_1 104.3(11) . . ?
O25_1 C24_1 C26_1 109.7(14) . . ?
O23_1 C24_1 C26_1 106.4(14) . . ?
O25_1 C24_1 C27_1 108.5(15) . . ?
O23_1 C24_1 C27_1 111.8(14) . . ?
C26_1 C24_1 C27_1 115.5(15) . . ?
C24_1 O25_1 C21_1 108.2(11) . . ?
C24_1 C26_1 H26A_1 109.5 . . ?
C24_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C24_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C24_1 C27_1 H27A_1 109.5 . . ?
C24_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C24_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
O29_1 C28_1 C20_1 111.0(14) . . ?
O29_1 C28_1 H28A_1 109.4 . . ?
C20_1 C28_1 H28A_1 109.4 . . ?
O29_1 C28_1 H28B_1 109.4 . . ?
C20_1 C28_1 H28B_1 109.4 . . ?
H28A_1 C28_1 H28B_1 108.0 . . ?
C28_1 O29_1 Si30_1 127.8(10) . . ?
O29_1 Si30_1 C32_1 108.2(8) . . ?
O29_1 Si30_1 C31_1 108.3(7) . . ?
C32_1 Si30_1 C31_1 112.8(8) . . ?
O29_1 Si30_1 C33_1 105.3(7) . . ?
C32_1 Si30_1 C33_1 110.6(8) . . ?
C31_1 Si30_1 C33_1 111.4(8) . . ?
Si30_1 C31_1 H31A_1 109.5 . . ?
Si30_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
Si30_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
Si30_1 C32_1 H32A_1 109.5 . . ?
Si30_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
Si30_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C36_1 C33_1 C35_1 110.7(15) . . ?
C36_1 C33_1 C34_1 109.3(15) . . ?
C35_1 C33_1 C34_1 107.2(14) . . ?
C36_1 C33_1 Si30_1 108.2(10) . . ?
C35_1 C33_1 Si30_1 111.4(11) . . ?
C34_1 C33_1 Si30_1 110.1(11) . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C33_1 C35_1 H35A_1 109.5 . . ?
C33_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C33_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C33_1 C36_1 H36A_1 109.5 . . ?
C33_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C33_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C2_2 O1_2 Sr1 132.5(8) . . ?
O1_2 C2_2 N3_2 120.4(11) . . ?
O1_2 C2_2 C7_2 127.6(11) . . ?
N3_2 C2_2 C7_2 111.9(10) . . ?
C4_2 N3_2 C2_2 123.7(10) . . ?
C4_2 N3_2 H3_2 118.1 . . ?
C2_2 N3_2 H3_2 118.1 . . ?
N5_2 C4_2 N11_2 118.0(11) . . ?
N5_2 C4_2 N3_2 124.5(11) . . ?
N11_2 C4_2 N3_2 117.3(11) . . ?
C4_2 N5_2 C6_2 112.9(10) . . ?
N5_2 C6_2 C7_2 126.3(11) . . ?
N5_2 C6_2 N10_2 126.5(10) . . ?
C7_2 C6_2 N10_2 107.1(10) . . ?
C6_2 C7_2 N8_2 109.7(10) . . ?
C6_2 C7_2 C2_2 120.2(10) . . ?
N8_2 C7_2 C2_2 129.6(10) . . ?
C9_2 N8_2 C7_2 105.8(10) . . ?
N8_2 C9_2 N10_2 112.1(10) . . ?
N8_2 C9_2 C12_2 123.7(10) . . ?
N10_2 C9_2 C12_2 124.3(11) . . ?
C6_2 N10_2 C9_2 105.3(9) . . ?
C6_2 N10_2 C18_2 127.4(10) . . ?
C9_2 N10_2 C18_2 126.5(10) . . ?
C4_2 N11_2 H11A_2 120.0 . . ?
C4_2 N11_2 H11B_2 120.0 . . ?
H11A_2 N11_2 H11B_2 120.0 . . ?
C13_2 C12_2 C17_2 121.8(12) . . ?
C13_2 C12_2 C9_2 117.4(12) . . ?
C17_2 C12_2 C9_2 120.6(11) . . ?
C12_2 C13_2 C14_2 120.1(13) . . ?
C12_2 C13_2 H13_2 119.9 . . ?
C14_2 C13_2 H13_2 119.9 . . ?
C15_2 C14_2 C13_2 119.0(13) . . ?
C15_2 C14_2 H14_2 120.5 . . ?
C13_2 C14_2 H14_2 120.5 . . ?
C16_2 C15_2 C14_2 120.0(14) . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C15_2 C16_2 C17_2 120.7(14) . . ?
C15_2 C16_2 H16_2 119.7 . . ?
C17_2 C16_2 H16_2 119.7 . . ?
C12_2 C17_2 C16_2 118.3(13) . . ?
C12_2 C17_2 H17_2 120.9 . . ?
C16_2 C17_2 H17_2 120.9 . . ?
O19_2 C18_2 N10_2 111.0(10) . . ?
O19_2 C18_2 C22_2 109.4(10) . . ?
N10_2 C18_2 C22_2 113.6(11) . . ?
O19_2 C18_2 H18_2 107.5 . . ?
N10_2 C18_2 H18_2 107.5 . . ?
C22_2 C18_2 H18_2 107.5 . . ?
C18_2 O19_2 C20_2 109.4(10) . . ?
O19_2 C20_2 C21_2 107.5(11) . . ?
O19_2 C20_2 C28_2 111.0(11) . . ?
C21_2 C20_2 C28_2 110.2(12) . . ?
O19_2 C20_2 H20_2 109.4 . . ?
C21_2 C20_2 H20_2 109.4 . . ?
C28_2 C20_2 H20_2 109.4 . . ?
O25_2 C21_2 C20_2 107.7(12) . . ?
O25_2 C21_2 C22_2 103.5(10) . . ?
C20_2 C21_2 C22_2 107.1(11) . . ?
O25_2 C21_2 H21_2 112.7 . . ?
C20_2 C21_2 H21_2 112.7 . . ?
C22_2 C21_2 H21_2 112.7 . . ?
O23_2 C22_2 C21_2 103.9(10) . . ?
O23_2 C22_2 C18_2 108.0(11) . . ?
C21_2 C22_2 C18_2 102.6(11) . . ?
O23_2 C22_2 H22_2 113.8 . . ?
C21_2 C22_2 H22_2 113.8 . . ?
C18_2 C22_2 H22_2 113.8 . . ?
C22_2 O23_2 C24_2 107.3(9) . . ?
O25_2 C24_2 O23_2 102.7(10) . . ?
O25_2 C24_2 C26_2 110.6(13) . . ?
O23_2 C24_2 C26_2 112.1(13) . . ?
O25_2 C24_2 C27_2 107.6(13) . . ?
O23_2 C24_2 C27_2 108.2(12) . . ?
C26_2 C24_2 C27_2 114.8(13) . . ?
C24_2 O25_2 C21_2 107.1(10) . . ?
C24_2 C26_2 H26A_2 109.5 . . ?
C24_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C24_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C24_2 C27_2 H27A_2 109.5 . . ?
C24_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
C24_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
O29_2 C28_2 C20_2 111.6(12) . . ?
O29_2 C28_2 H28A_2 109.3 . . ?
C20_2 C28_2 H28A_2 109.3 . . ?
O29_2 C28_2 H28B_2 109.3 . . ?
C20_2 C28_2 H28B_2 109.3 . . ?
H28A_2 C28_2 H28B_2 108.0 . . ?
C28_2 O29_2 Si30_2 131.0(9) . . ?
O29_2 Si30_2 C31_2 105.7(6) . . ?
O29_2 Si30_2 C32_2 111.8(6) . . ?
C31_2 Si30_2 C32_2 111.3(8) . . ?
O29_2 Si30_2 C33_2 105.8(6) . . ?
C31_2 Si30_2 C33_2 110.6(7) . . ?
C32_2 Si30_2 C33_2 111.4(7) . . ?
Si30_2 C31_2 H31A_2 109.5 . . ?
Si30_2 C31_2 H31B_2 109.5 . . ?
H31A_2 C31_2 H31B_2 109.5 . . ?
Si30_2 C31_2 H31C_2 109.5 . . ?
H31A_2 C31_2 H31C_2 109.5 . . ?
H31B_2 C31_2 H31C_2 109.5 . . ?
Si30_2 C32_2 H32A_2 109.5 . . ?
Si30_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
Si30_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C35_2 C33_2 C34_2 107.6(13) . . ?
C35_2 C33_2 C36_2 110.9(12) . . ?
C34_2 C33_2 C36_2 110.5(12) . . ?
C35_2 C33_2 Si30_2 109.5(9) . . ?
C34_2 C33_2 Si30_2 111.5(9) . . ?
C36_2 C33_2 Si30_2 106.8(9) . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C33_2 C35_2 H35A_2 109.5 . . ?
C33_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35B_2 109.5 . . ?
C33_2 C35_2 H35C_2 109.5 . . ?
H35A_2 C35_2 H35C_2 109.5 . . ?
H35B_2 C35_2 H35C_2 109.5 . . ?
C33_2 C36_2 H36A_2 109.5 . . ?
C33_2 C36_2 H36B_2 109.5 . . ?
H36A_2 C36_2 H36B_2 109.5 . . ?
C33_2 C36_2 H36C_2 109.5 . . ?
H36A_2 C36_2 H36C_2 109.5 . . ?
H36B_2 C36_2 H36C_2 109.5 . . ?
C2_3 O1_3 Sr1 131.8(8) . . ?
O1_3 C2_3 N3_3 120.5(11) . . ?
O1_3 C2_3 C7_3 126.0(12) . . ?
N3_3 C2_3 C7_3 113.4(11) . . ?
C4_3 N3_3 C2_3 125.5(11) . . ?
C4_3 N3_3 H3_3 117.2 . . ?
C2_3 N3_3 H3_3 117.2 . . ?
N11_3 C4_3 N5_3 116.0(12) . . ?
N11_3 C4_3 N3_3 120.4(12) . . ?
N5_3 C4_3 N3_3 123.3(12) . . ?
C4_3 N5_3 C6_3 110.5(11) . . ?
N5_3 C6_3 C7_3 128.6(11) . . ?
N5_3 C6_3 N10_3 125.1(11) . . ?
C7_3 C6_3 N10_3 106.3(10) . . ?
C6_3 C7_3 N8_3 110.0(10) . . ?
C6_3 C7_3 C2_3 118.1(11) . . ?
N8_3 C7_3 C2_3 131.8(12) . . ?
C9_3 N8_3 C7_3 106.8(11) . . ?
N8_3 C9_3 N10_3 110.9(10) . . ?
N8_3 C9_3 C12_3 125.5(12) . . ?
N10_3 C9_3 C12_3 123.5(11) . . ?
C6_3 N10_3 C9_3 105.9(10) . . ?
C6_3 N10_3 C18_3 128.2(11) . . ?
C9_3 N10_3 C18_3 125.8(11) . . ?
C4_3 N11_3 H11A_3 120.0 . . ?
C4_3 N11_3 H11B_3 120.0 . . ?
H11A_3 N11_3 H11B_3 120.0 . . ?
C17_3 C12_3 C13_3 121.4(13) . . ?
C17_3 C12_3 C9_3 121.4(13) . . ?
C13_3 C12_3 C9_3 117.2(13) . . ?
C12_3 C13_3 C14_3 120.1(15) . . ?
C12_3 C13_3 H13_3 120.0 . . ?
C14_3 C13_3 H13_3 120.0 . . ?
C15_3 C14_3 C13_3 120.3(16) . . ?
C15_3 C14_3 H14_3 119.9 . . ?
C13_3 C14_3 H14_3 119.9 . . ?
C14_3 C15_3 C16_3 118.7(15) . . ?
C14_3 C15_3 H15_3 120.6 . . ?
C16_3 C15_3 H15_3 120.6 . . ?
C15_3 C16_3 C17_3 120.0(15) . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C17_3 C16_3 H16_3 120.0 . . ?
C12_3 C17_3 C16_3 119.4(15) . . ?
C12_3 C17_3 H17_3 120.3 . . ?
C16_3 C17_3 H17_3 120.3 . . ?
O19_3 C18_3 N10_3 111.6(13) . . ?
O19_3 C18_3 C22_3 106.7(11) . . ?
N10_3 C18_3 C22_3 114.5(11) . . ?
O19_3 C18_3 H18_3 107.9 . . ?
N10_3 C18_3 H18_3 107.9 . . ?
C22_3 C18_3 H18_3 107.9 . . ?
C18_3 O19_3 C20_3 111.7(10) . . ?
O19_3 C20_3 C28_3 111.6(12) . . ?
O19_3 C20_3 C21_3 107.3(11) . . ?
C28_3 C20_3 C21_3 113.4(12) . . ?
O19_3 C20_3 H20_3 108.1 . . ?
C28_3 C20_3 H20_3 108.1 . . ?
C21_3 C20_3 H20_3 108.1 . . ?
O25_3 C21_3 C22_3 105.1(11) . . ?
O25_3 C21_3 C20_3 115.5(12) . . ?
C22_3 C21_3 C20_3 104.0(11) . . ?
O25_3 C21_3 H21_3 110.6 . . ?
C22_3 C21_3 H21_3 110.6 . . ?
C20_3 C21_3 H21_3 110.6 . . ?
O23_3 C22_3 C21_3 105.7(11) . . ?
O23_3 C22_3 C18_3 112.5(12) . . ?
C21_3 C22_3 C18_3 107.7(12) . . ?
O23_3 C22_3 H22_3 110.2 . . ?
C21_3 C22_3 H22_3 110.2 . . ?
C18_3 C22_3 H22_3 110.2 . . ?
C22_3 O23_3 C24_3 106.2(11) . . ?
O25_3 C24_3 O23_3 105.1(11) . . ?
O25_3 C24_3 C26_3 108.1(14) . . ?
O23_3 C24_3 C26_3 107.4(13) . . ?
O25_3 C24_3 C27_3 113.4(14) . . ?
O23_3 C24_3 C27_3 108.7(13) . . ?
C26_3 C24_3 C27_3 113.5(15) . . ?
C21_3 O25_3 C24_3 108.6(11) . . ?
C24_3 C26_3 H26A_3 109.5 . . ?
C24_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
C24_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C24_3 C27_3 H27A_3 109.5 . . ?
C24_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
C24_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
O29_3 C28_3 C20_3 108.4(13) . . ?
O29_3 C28_3 H28A_3 110.0 . . ?
C20_3 C28_3 H28A_3 110.0 . . ?
O29_3 C28_3 H28B_3 110.0 . . ?
C20_3 C28_3 H28B_3 110.0 . . ?
H28A_3 C28_3 H28B_3 108.4 . . ?
C28_3 O29_3 Si30_3 128.1(11) . . ?
O29_3 Si30_3 C33_3 106.9(10) . . ?
O29_3 Si30_3 C31_3 108.4(11) . . ?
C33_3 Si30_3 C31_3 110.7(12) . . ?
O29_3 Si30_3 C32_3 106.9(11) . . ?
C33_3 Si30_3 C32_3 112.8(13) . . ?
C31_3 Si30_3 C32_3 111.0(14) . . ?
Si30_3 C31_3 H31A_3 109.5 . . ?
Si30_3 C31_3 H31B_3 109.5 . . ?
H31A_3 C31_3 H31B_3 109.5 . . ?
Si30_3 C31_3 H31C_3 109.5 . . ?
H31A_3 C31_3 H31C_3 109.5 . . ?
H31B_3 C31_3 H31C_3 109.5 . . ?
Si30_3 C32_3 H32A_3 109.5 . . ?
Si30_3 C32_3 H32B_3 109.5 . . ?
H32A_3 C32_3 H32B_3 109.5 . . ?
Si30_3 C32_3 H32C_3 109.5 . . ?
H32A_3 C32_3 H32C_3 109.5 . . ?
H32B_3 C32_3 H32C_3 109.5 . . ?
C36_3 C33_3 C34_3 114(2) . . ?
C36_3 C33_3 C35_3 107(2) . . ?
C34_3 C33_3 C35_3 109(2) . . ?
C36_3 C33_3 Si30_3 107.3(15) . . ?
C34_3 C33_3 Si30_3 110.4(14) . . ?
C35_3 C33_3 Si30_3 109.2(14) . . ?
C33_3 C34_3 H34A_3 109.5 . . ?
C33_3 C34_3 H34B_3 109.5 . . ?
H34A_3 C34_3 H34B_3 109.5 . . ?
C33_3 C34_3 H34C_3 109.5 . . ?
H34A_3 C34_3 H34C_3 109.5 . . ?
H34B_3 C34_3 H34C_3 109.5 . . ?
C33_3 C35_3 H35A_3 109.5 . . ?
C33_3 C35_3 H35B_3 109.5 . . ?
H35A_3 C35_3 H35B_3 109.5 . . ?
C33_3 C35_3 H35C_3 109.5 . . ?
H35A_3 C35_3 H35C_3 109.5 . . ?
H35B_3 C35_3 H35C_3 109.5 . . ?
C33_3 C36_3 H36A_3 109.5 . . ?
C33_3 C36_3 H36B_3 109.5 . . ?
H36A_3 C36_3 H36B_3 109.5 . . ?
C33_3 C36_3 H36C_3 109.5 . . ?
H36A_3 C36_3 H36C_3 109.5 . . ?
H36B_3 C36_3 H36C_3 109.5 . . ?
C2_4 O1_4 Sr1 133.2(8) . . ?
O1_4 C2_4 N3_4 119.2(11) . . ?
O1_4 C2_4 C7_4 127.9(11) . . ?
N3_4 C2_4 C7_4 112.7(11) . . ?
C4_4 N3_4 C2_4 124.0(11) . . ?
C4_4 N3_4 H3_4 118.0 . . ?
C2_4 N3_4 H3_4 118.0 . . ?
N5_4 C4_4 N11_4 118.5(11) . . ?
N5_4 C4_4 N3_4 123.9(12) . . ?
N11_4 C4_4 N3_4 117.5(11) . . ?
C4_4 N5_4 C6_4 112.7(11) . . ?
N5_4 C6_4 C7_4 127.6(11) . . ?
N5_4 C6_4 N10_4 126.1(11) . . ?
C7_4 C6_4 N10_4 106.2(10) . . ?
C6_4 C7_4 N8_4 110.7(11) . . ?
C6_4 C7_4 C2_4 118.7(11) . . ?
N8_4 C7_4 C2_4 130.3(11) . . ?
C9_4 N8_4 C7_4 105.8(11) . . ?
N8_4 C9_4 N10_4 111.7(11) . . ?
N8_4 C9_4 C12_4 127.3(13) . . ?
N10_4 C9_4 C12_4 121.0(12) . . ?
C6_4 N10_4 C9_4 105.3(10) . . ?
C6_4 N10_4 C18_4 128.6(12) . . ?
C9_4 N10_4 C18_4 126.0(12) . . ?
C4_4 N11_4 H11A_4 120.0 . . ?
C4_4 N11_4 H11B_4 120.0 . . ?
H11A_4 N11_4 H11B_4 120.0 . . ?
C13_4 C12_4 C17_4 121.6(14) . . ?
C13_4 C12_4 C9_4 118.7(13) . . ?
C17_4 C12_4 C9_4 118.7(14) . . ?
C12_4 C13_4 C14_4 120.8(15) . . ?
C12_4 C13_4 H13_4 119.6 . . ?
C14_4 C13_4 H13_4 119.6 . . ?
C15_4 C14_4 C13_4 118.5(17) . . ?
C15_4 C14_4 H14_4 120.7 . . ?
C13_4 C14_4 H14_4 120.7 . . ?
C14_4 C15_4 C16_4 120.4(17) . . ?
C14_4 C15_4 H15_4 119.8 . . ?
C16_4 C15_4 H15_4 119.8 . . ?
C15_4 C16_4 C17_4 120.6(16) . . ?
C15_4 C16_4 H16_4 119.7 . . ?
C17_4 C16_4 H16_4 119.7 . . ?
C12_4 C17_4 C16_4 118.0(15) . . ?
C12_4 C17_4 H17_4 121.0 . . ?
C16_4 C17_4 H17_4 121.0 . . ?
O19_4 C18_4 N10_4 112.5(14) . . ?
O19_4 C18_4 C22_4 104.6(12) . . ?
N10_4 C18_4 C22_4 116.4(12) . . ?
O19_4 C18_4 H18_4 107.7 . . ?
N10_4 C18_4 H18_4 107.7 . . ?
C22_4 C18_4 H18_4 107.7 . . ?
C18_4 O19_4 C20_4 110.7(13) . . ?
O19_4 C20_4 C28_4 108.6(14) . . ?
O19_4 C20_4 C21_4 106.8(13) . . ?
C28_4 C20_4 C21_4 117.3(16) . . ?
O19_4 C20_4 H20_4 108.0 . . ?
C28_4 C20_4 H20_4 108.0 . . ?
C21_4 C20_4 H20_4 108.0 . . ?
O25_4 C21_4 C20_4 111.0(15) . . ?
O25_4 C21_4 C22_4 103.5(11) . . ?
C20_4 C21_4 C22_4 104.5(13) . . ?
O25_4 C21_4 H21_4 112.4 . . ?
C20_4 C21_4 H21_4 112.4 . . ?
C22_4 C21_4 H21_4 112.4 . . ?
O23_4 C22_4 C21_4 105.3(10) . . ?
O23_4 C22_4 C18_4 109.0(12) . . ?
C21_4 C22_4 C18_4 106.6(13) . . ?
O23_4 C22_4 H22_4 111.9 . . ?
C21_4 C22_4 H22_4 111.9 . . ?
C18_4 C22_4 H22_4 111.9 . . ?
C22_4 O23_4 C24_4 105.5(11) . . ?
O25_4 C24_4 O23_4 101.6(13) . . ?
O25_4 C24_4 C26_4 113.3(17) . . ?
O23_4 C24_4 C26_4 113.7(17) . . ?
O25_4 C24_4 C27_4 106.3(16) . . ?
O23_4 C24_4 C27_4 108.8(17) . . ?
C26_4 C24_4 C27_4 112.4(19) . . ?
C21_4 O25_4 C24_4 109.8(11) . . ?
C24_4 C26_4 H26A_4 109.5 . . ?
C24_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
C24_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
C24_4 C27_4 H27A_4 109.5 . . ?
C24_4 C27_4 H27B_4 109.5 . . ?
H27A_4 C27_4 H27B_4 109.5 . . ?
C24_4 C27_4 H27C_4 109.5 . . ?
H27A_4 C27_4 H27C_4 109.5 . . ?
H27B_4 C27_4 H27C_4 109.5 . . ?
O29_4 C28_4 C20_4 108.4(14) . . ?
O29_4 C28_4 H28A_4 110.0 . . ?
C20_4 C28_4 H28A_4 110.0 . . ?
O29_4 C28_4 H28B_4 110.0 . . ?
C20_4 C28_4 H28B_4 110.0 . . ?
H28A_4 C28_4 H28B_4 108.4 . . ?
C28_4 O29_4 Si30_4 127.8(11) . . ?
O29_4 Si30_4 C32_4 110.4(10) . . ?
O29_4 Si30_4 C33_4 107.8(9) . . ?
C32_4 Si30_4 C33_4 114.3(11) . . ?
O29_4 Si30_4 C31_4 104.6(9) . . ?
C32_4 Si30_4 C31_4 112.0(12) . . ?
C33_4 Si30_4 C31_4 107.2(11) . . ?
Si30_4 C31_4 H31A_4 109.5 . . ?
Si30_4 C31_4 H31B_4 109.5 . . ?
H31A_4 C31_4 H31B_4 109.5 . . ?
Si30_4 C31_4 H31C_4 109.5 . . ?
H31A_4 C31_4 H31C_4 109.5 . . ?
H31B_4 C31_4 H31C_4 109.5 . . ?
Si30_4 C32_4 H32A_4 109.5 . . ?
Si30_4 C32_4 H32B_4 109.5 . . ?
H32A_4 C32_4 H32B_4 109.5 . . ?
Si30_4 C32_4 H32C_4 109.5 . . ?
H32A_4 C32_4 H32C_4 109.5 . . ?
H32B_4 C32_4 H32C_4 109.5 . . ?
C34_4 C33_4 C36_4 112(2) . . ?
C34_4 C33_4 C35_4 105.9(19) . . ?
C36_4 C33_4 C35_4 110(2) . . ?
C34_4 C33_4 Si30_4 112.9(14) . . ?
C36_4 C33_4 Si30_4 108.6(13) . . ?
C35_4 C33_4 Si30_4 107.0(13) . . ?
C33_4 C34_4 H34A_4 109.5 . . ?
C33_4 C34_4 H34B_4 109.5 . . ?
H34A_4 C34_4 H34B_4 109.5 . . ?
C33_4 C34_4 H34C_4 109.5 . . ?
H34A_4 C34_4 H34C_4 109.5 . . ?
H34B_4 C34_4 H34C_4 109.5 . . ?
C33_4 C35_4 H35A_4 109.5 . . ?
C33_4 C35_4 H35B_4 109.5 . . ?
H35A_4 C35_4 H35B_4 109.5 . . ?
C33_4 C35_4 H35C_4 109.5 . . ?
H35A_4 C35_4 H35C_4 109.5 . . ?
H35B_4 C35_4 H35C_4 109.5 . . ?
C33_4 C36_4 H36A_4 109.5 . . ?
C33_4 C36_4 H36B_4 109.5 . . ?
H36A_4 C36_4 H36B_4 109.5 . . ?
C33_4 C36_4 H36C_4 109.5 . . ?
H36A_4 C36_4 H36C_4 109.5 . . ?
H36B_4 C36_4 H36C_4 109.5 . . ?
C2_5 O1_5 Sr1 131.9(9) . . ?
O1_5 C2_5 N3_5 119.3(11) . . ?
O1_5 C2_5 C7_5 128.3(11) . . ?
N3_5 C2_5 C7_5 112.4(10) . . ?
C4_5 N3_5 C2_5 123.3(10) . . ?
C4_5 N3_5 H3_5 118.4 . . ?
C2_5 N3_5 H3_5 118.4 . . ?
N5_5 C4_5 N11_5 118.8(11) . . ?
N5_5 C4_5 N3_5 125.6(11) . . ?
N11_5 C4_5 N3_5 115.5(11) . . ?
C4_5 N5_5 C6_5 111.5(10) . . ?
N5_5 C6_5 N10_5 127.3(10) . . ?
N5_5 C6_5 C7_5 127.8(11) . . ?
N10_5 C6_5 C7_5 104.9(10) . . ?
C6_5 C7_5 N8_5 110.5(10) . . ?
C6_5 C7_5 C2_5 119.4(11) . . ?
N8_5 C7_5 C2_5 130.0(11) . . ?
C9_5 N8_5 C7_5 104.8(10) . . ?
N8_5 C9_5 N10_5 113.0(10) . . ?
N8_5 C9_5 C12_5 122.1(11) . . ?
N10_5 C9_5 C12_5 124.7(11) . . ?
C6_5 N10_5 C9_5 106.7(9) . . ?
C6_5 N10_5 C18_5 127.7(11) . . ?
C9_5 N10_5 C18_5 125.6(11) . . ?
C4_5 N11_5 H11A_5 120.0 . . ?
C4_5 N11_5 H11B_5 120.0 . . ?
H11A_5 N11_5 H11B_5 120.0 . . ?
C13_5 C12_5 C17_5 122.0(12) . . ?
C13_5 C12_5 C9_5 117.4(12) . . ?
C17_5 C12_5 C9_5 120.3(12) . . ?
C12_5 C13_5 C14_5 117.7(13) . . ?
C12_5 C13_5 H13_5 121.1 . . ?
C14_5 C13_5 H13_5 121.1 . . ?
C15_5 C14_5 C13_5 120.7(14) . . ?
C15_5 C14_5 H14_5 119.7 . . ?
C13_5 C14_5 H14_5 119.7 . . ?
C14_5 C15_5 C16_5 120.5(14) . . ?
C14_5 C15_5 H15_5 119.8 . . ?
C16_5 C15_5 H15_5 119.8 . . ?
C17_5 C16_5 C15_5 118.4(14) . . ?
C17_5 C16_5 H16_5 120.8 . . ?
C15_5 C16_5 H16_5 120.8 . . ?
C16_5 C17_5 C12_5 120.7(14) . . ?
C16_5 C17_5 H17_5 119.7 . . ?
C12_5 C17_5 H17_5 119.7 . . ?
O19_5 C18_5 N10_5 110.8(11) . . ?
O19_5 C18_5 C22_5 107.8(10) . . ?
N10_5 C18_5 C22_5 117.6(11) . . ?
O19_5 C18_5 H18_5 106.7 . . ?
N10_5 C18_5 H18_5 106.7 . . ?
C22_5 C18_5 H18_5 106.7 . . ?
C20_5 O19_5 C18_5 110.8(11) . . ?
O19_5 C20_5 C21_5 107.7(12) . . ?
O19_5 C20_5 C28_5 106.4(12) . . ?
C21_5 C20_5 C28_5 116.6(16) . . ?
O19_5 C20_5 H20_5 108.6 . . ?
C21_5 C20_5 H20_5 108.6 . . ?
C28_5 C20_5 H20_5 108.6 . . ?
O25_5 C21_5 C20_5 109.2(13) . . ?
O25_5 C21_5 C22_5 100.1(11) . . ?
C20_5 C21_5 C22_5 105.5(12) . . ?
O25_5 C21_5 H21_5 113.7 . . ?
C20_5 C21_5 H21_5 113.7 . . ?
C22_5 C21_5 H21_5 113.7 . . ?
O23_5 C22_5 C18_5 110.6(12) . . ?
O23_5 C22_5 C21_5 108.6(10) . . ?
C18_5 C22_5 C21_5 104.2(11) . . ?
O23_5 C22_5 H22_5 111.1 . . ?
C18_5 C22_5 H22_5 111.1 . . ?
C21_5 C22_5 H22_5 111.1 . . ?
C22_5 O23_5 C24_5 105.7(11) . . ?
O25_5 C24_5 C26_5 115.0(16) . . ?
O25_5 C24_5 O23_5 105.6(10) . . ?
C26_5 C24_5 O23_5 109.6(13) . . ?
O25_5 C24_5 C27_5 108.6(14) . . ?
C26_5 C24_5 C27_5 112.8(15) . . ?
O23_5 C24_5 C27_5 104.6(14) . . ?
C24_5 O25_5 C21_5 107.2(11) . . ?
C24_5 C26_5 H26A_5 109.5 . . ?
C24_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
C24_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
C24_5 C27_5 H27A_5 109.5 . . ?
C24_5 C27_5 H27B_5 109.5 . . ?
H27A_5 C27_5 H27B_5 109.5 . . ?
C24_5 C27_5 H27C_5 109.5 . . ?
H27A_5 C27_5 H27C_5 109.5 . . ?
H27B_5 C27_5 H27C_5 109.5 . . ?
O29_5 C28_5 C20_5 108.8(16) . . ?
O29_5 C28_5 H28A_5 109.9 . . ?
C20_5 C28_5 H28A_5 109.9 . . ?
O29_5 C28_5 H28B_5 109.9 . . ?
C20_5 C28_5 H28B_5 109.9 . . ?
H28A_5 C28_5 H28B_5 108.3 . . ?
C28_5 O29_5 Si30_5 133.1(15) . . ?
O29_5 Si30_5 C31_5 109.7(13) . . ?
O29_5 Si30_5 C33_5 112.2(15) . . ?
C31_5 Si30_5 C33_5 112.8(15) . . ?
O29_5 Si30_5 C32_5 106.7(15) . . ?
C31_5 Si30_5 C32_5 107.3(16) . . ?
C33_5 Si30_5 C32_5 107.8(15) . . ?
Si30_5 C31_5 H31A_5 109.5 . . ?
Si30_5 C31_5 H31B_5 109.5 . . ?
H31A_5 C31_5 H31B_5 109.5 . . ?
Si30_5 C31_5 H31C_5 109.5 . . ?
H31A_5 C31_5 H31C_5 109.5 . . ?
H31B_5 C31_5 H31C_5 109.5 . . ?
Si30_5 C32_5 H32A_5 109.5 . . ?
Si30_5 C32_5 H32B_5 109.5 . . ?
H32A_5 C32_5 H32B_5 109.5 . . ?
Si30_5 C32_5 H32C_5 109.5 . . ?
H32A_5 C32_5 H32C_5 109.5 . . ?
H32B_5 C32_5 H32C_5 109.5 . . ?
C36_5 C33_5 C35_5 114(3) . . ?
C36_5 C33_5 C34_5 111(3) . . ?
C35_5 C33_5 C34_5 108(3) . . ?
C36_5 C33_5 Si30_5 109.7(18) . . ?
C35_5 C33_5 Si30_5 108.7(17) . . ?
C34_5 C33_5 Si30_5 105.3(17) . . ?
C33_5 C34_5 H34A_5 109.5 . . ?
C33_5 C34_5 H34B_5 109.5 . . ?
H34A_5 C34_5 H34B_5 109.5 . . ?
C33_5 C34_5 H34C_5 109.5 . . ?
H34A_5 C34_5 H34C_5 109.5 . . ?
H34B_5 C34_5 H34C_5 109.5 . . ?
C33_5 C35_5 H35A_5 109.5 . . ?
C33_5 C35_5 H35B_5 109.5 . . ?
H35A_5 C35_5 H35B_5 109.5 . . ?
C33_5 C35_5 H35C_5 109.5 . . ?
H35A_5 C35_5 H35C_5 109.5 . . ?
H35B_5 C35_5 H35C_5 109.5 . . ?
C33_5 C36_5 H36A_5 109.5 . . ?
C33_5 C36_5 H36B_5 109.5 . . ?
H36A_5 C36_5 H36B_5 109.5 . . ?
C33_5 C36_5 H36C_5 109.5 . . ?
H36A_5 C36_5 H36C_5 109.5 . . ?
H36B_5 C36_5 H36C_5 109.5 . . ?
C2_6 O1_6 Sr1 132.8(8) . . ?
O1_6 C2_6 N3_6 120.0(10) . . ?
O1_6 C2_6 C7_6 126.0(10) . . ?
N3_6 C2_6 C7_6 114.0(11) . . ?
C2_6 N3_6 C4_6 123.7(11) . . ?
C2_6 N3_6 H3_6 118.1 . . ?
C4_6 N3_6 H3_6 118.1 . . ?
N5_6 C4_6 N11_6 116.8(11) . . ?
N5_6 C4_6 N3_6 124.6(11) . . ?
N11_6 C4_6 N3_6 118.5(11) . . ?
C4_6 N5_6 C6_6 111.5(10) . . ?
N5_6 C6_6 C7_6 128.2(11) . . ?
N5_6 C6_6 N10_6 125.7(11) . . ?
C7_6 C6_6 N10_6 106.0(10) . . ?
N8_6 C7_6 C6_6 112.2(10) . . ?
N8_6 C7_6 C2_6 129.9(11) . . ?
C6_6 C7_6 C2_6 117.9(10) . . ?
C9_6 N8_6 C7_6 104.4(10) . . ?
N8_6 C9_6 N10_6 111.9(10) . . ?
N8_6 C9_6 C12_6 122.1(11) . . ?
N10_6 C9_6 C12_6 126.0(11) . . ?
C6_6 N10_6 C9_6 105.5(9) . . ?
C6_6 N10_6 C18_6 129.7(11) . . ?
C9_6 N10_6 C18_6 124.8(10) . . ?
C4_6 N11_6 H11A_6 120.0 . . ?
C4_6 N11_6 H11B_6 120.0 . . ?
H11A_6 N11_6 H11B_6 120.0 . . ?
C13_6 C12_6 C17_6 120.4(14) . . ?
C13_6 C12_6 C9_6 118.2(13) . . ?
C17_6 C12_6 C9_6 121.3(14) . . ?
C12_6 C13_6 C14_6 120.6(16) . . ?
C12_6 C13_6 H13_6 119.7 . . ?
C14_6 C13_6 H13_6 119.7 . . ?
C15_6 C14_6 C13_6 117.6(18) . . ?
C15_6 C14_6 H14_6 121.2 . . ?
C13_6 C14_6 H14_6 121.2 . . ?
C14_6 C15_6 C16_6 122.8(18) . . ?
C14_6 C15_6 H15_6 118.6 . . ?
C16_6 C15_6 H15_6 118.6 . . ?
C17_6 C16_6 C15_6 118.9(19) . . ?
C17_6 C16_6 H16_6 120.5 . . ?
C15_6 C16_6 H16_6 120.5 . . ?
C16_6 C17_6 C12_6 119.5(17) . . ?
C16_6 C17_6 H17_6 120.3 . . ?
C12_6 C17_6 H17_6 120.3 . . ?
O19_6 C18_6 N10_6 109.9(13) . . ?
O19_6 C18_6 C22_6 107.4(11) . . ?
N10_6 C18_6 C22_6 112.3(11) . . ?
O19_6 C18_6 H18_6 109.1 . . ?
N10_6 C18_6 H18_6 109.1 . . ?
C22_6 C18_6 H18_6 109.1 . . ?
C18_6 O19_6 C20_6 112.6(12) . . ?
O19_6 C20_6 C28_6 110.5(16) . . ?
O19_6 C20_6 C21_6 106.3(13) . . ?
C28_6 C20_6 C21_6 114.4(16) . . ?
O19_6 C20_6 H20_6 108.5 . . ?
C28_6 C20_6 H20_6 108.5 . . ?
C21_6 C20_6 H20_6 108.5 . . ?
O25_6 C21_6 C20_6 108.4(14) . . ?
O25_6 C21_6 C22_6 107.4(14) . . ?
C20_6 C21_6 C22_6 105.6(12) . . ?
O25_6 C21_6 H21_6 111.7 . . ?
C20_6 C21_6 H21_6 111.7 . . ?
C22_6 C21_6 H21_6 111.7 . . ?
O23_6 C22_6 C21_6 102.5(12) . . ?
O23_6 C22_6 C18_6 108.0(13) . . ?
C21_6 C22_6 C18_6 105.0(13) . . ?
O23_6 C22_6 H22_6 113.5 . . ?
C21_6 C22_6 H22_6 113.5 . . ?
C18_6 C22_6 H22_6 113.5 . . ?
C22_6 O23_6 C24_6 108.8(13) . . ?
O25_6 C24_6 O23_6 105.9(15) . . ?
O25_6 C24_6 C27_6 111(2) . . ?
O23_6 C24_6 C27_6 112(2) . . ?
O25_6 C24_6 C26_6 108.9(19) . . ?
O23_6 C24_6 C26_6 109.1(16) . . ?
C27_6 C24_6 C26_6 110.0(19) . . ?
C24_6 O25_6 C21_6 105.1(13) . . ?
C24_6 C26_6 H26A_6 109.5 . . ?
C24_6 C26_6 H26B_6 109.5 . . ?
H26A_6 C26_6 H26B_6 109.5 . . ?
C24_6 C26_6 H26C_6 109.5 . . ?
H26A_6 C26_6 H26C_6 109.5 . . ?
H26B_6 C26_6 H26C_6 109.5 . . ?
C24_6 C27_6 H27A_6 109.5 . . ?
C24_6 C27_6 H27B_6 109.5 . . ?
H27A_6 C27_6 H27B_6 109.5 . . ?
C24_6 C27_6 H27C_6 109.5 . . ?
H27A_6 C27_6 H27C_6 109.5 . . ?
H27B_6 C27_6 H27C_6 109.5 . . ?
O29_6 C28_6 C20_6 113(2) . . ?
O29_6 C28_6 H28A_6 108.9 . . ?
C20_6 C28_6 H28A_6 108.9 . . ?
O29_6 C28_6 H28B_6 108.9 . . ?
C20_6 C28_6 H28B_6 108.9 . . ?
H28A_6 C28_6 H28B_6 107.7 . . ?
C28_6 O29_6 Si30_6 124.5(18) . . ?
O29_6 Si30_6 C31_6 114.0(15) . . ?
O29_6 Si30_6 C33_6 104.9(17) . . ?
C31_6 Si30_6 C33_6 113.3(16) . . ?
O29_6 Si30_6 C32_6 110.1(16) . . ?
C31_6 Si30_6 C32_6 105.8(18) . . ?
C33_6 Si30_6 C32_6 108.6(16) . . ?
Si30_6 C31_6 H31A_6 109.5 . . ?
Si30_6 C31_6 H31B_6 109.5 . . ?
H31A_6 C31_6 H31B_6 109.5 . . ?
Si30_6 C31_6 H31C_6 109.5 . . ?
H31A_6 C31_6 H31C_6 109.5 . . ?
H31B_6 C31_6 H31C_6 109.5 . . ?
Si30_6 C32_6 H32A_6 109.5 . . ?
Si30_6 C32_6 H32B_6 109.5 . . ?
H32A_6 C32_6 H32B_6 109.5 . . ?
Si30_6 C32_6 H32C_6 109.5 . . ?
H32A_6 C32_6 H32C_6 109.5 . . ?
H32B_6 C32_6 H32C_6 109.5 . . ?
C34_6 C33_6 C35_6 114(3) . . ?
C34_6 C33_6 C36_6 105(3) . . ?
C35_6 C33_6 C36_6 107(3) . . ?
C34_6 C33_6 Si30_6 108.7(17) . . ?
C35_6 C33_6 Si30_6 112.1(18) . . ?
C36_6 C33_6 Si30_6 109.7(18) . . ?
C33_6 C34_6 H34A_6 109.5 . . ?
C33_6 C34_6 H34B_6 109.5 . . ?
H34A_6 C34_6 H34B_6 109.5 . . ?
C33_6 C34_6 H34C_6 109.5 . . ?
H34A_6 C34_6 H34C_6 109.5 . . ?
H34B_6 C34_6 H34C_6 109.5 . . ?
C33_6 C35_6 H35A_6 109.5 . . ?
C33_6 C35_6 H35B_6 109.5 . . ?
H35A_6 C35_6 H35B_6 109.5 . . ?
C33_6 C35_6 H35C_6 109.5 . . ?
H35A_6 C35_6 H35C_6 109.5 . . ?
H35B_6 C35_6 H35C_6 109.5 . . ?
C33_6 C36_6 H36A_6 109.5 . . ?
C33_6 C36_6 H36B_6 109.5 . . ?
H36A_6 C36_6 H36B_6 109.5 . . ?
C33_6 C36_6 H36C_6 109.5 . . ?
H36A_6 C36_6 H36C_6 109.5 . . ?
H36B_6 C36_6 H36C_6 109.5 . . ?
C2_7 O1_7 Sr1 135.8(8) . . ?
O1_7 C2_7 N3_7 120.2(11) . . ?
O1_7 C2_7 C7_7 125.5(12) . . ?
N3_7 C2_7 C7_7 114.2(10) . . ?
C4_7 N3_7 C2_7 123.1(11) . . ?
C4_7 N3_7 H3_7 118.4 . . ?
C2_7 N3_7 H3_7 118.4 . . ?
N5_7 C4_7 N3_7 123.7(12) . . ?
N5_7 C4_7 N11_7 119.8(11) . . ?
N3_7 C4_7 N11_7 116.4(12) . . ?
C4_7 N5_7 C6_7 115.5(11) . . ?
N5_7 C6_7 C7_7 125.0(11) . . ?
N5_7 C6_7 N10_7 128.3(11) . . ?
C7_7 C6_7 N10_7 106.7(11) . . ?
C6_7 C7_7 N8_7 110.3(10) . . ?
C6_7 C7_7 C2_7 118.4(11) . . ?
N8_7 C7_7 C2_7 131.3(11) . . ?
C9_7 N8_7 C7_7 104.7(10) . . ?
N8_7 C9_7 N10_7 112.5(10) . . ?
N8_7 C9_7 C12_7 122.4(11) . . ?
N10_7 C9_7 C12_7 125.1(11) . . ?
C6_7 N10_7 C9_7 105.7(10) . . ?
C6_7 N10_7 C18_7 128.2(11) . . ?
C9_7 N10_7 C18_7 126.0(11) . . ?
C4_7 N11_7 H11A_7 120.0 . . ?
C4_7 N11_7 H11B_7 120.0 . . ?
H11A_7 N11_7 H11B_7 120.0 . . ?
C13_7 C12_7 C17_7 119.7(12) . . ?
C13_7 C12_7 C9_7 119.1(11) . . ?
C17_7 C12_7 C9_7 121.2(12) . . ?
C12_7 C13_7 C14_7 120.0(12) . . ?
C12_7 C13_7 H13_7 120.0 . . ?
C14_7 C13_7 H13_7 120.0 . . ?
C15_7 C14_7 C13_7 119.6(14) . . ?
C15_7 C14_7 H14_7 120.2 . . ?
C13_7 C14_7 H14_7 120.2 . . ?
C16_7 C15_7 C14_7 122.6(14) . . ?
C16_7 C15_7 H15_7 118.7 . . ?
C14_7 C15_7 H15_7 118.7 . . ?
C15_7 C16_7 C17_7 118.2(13) . . ?
C15_7 C16_7 H16_7 120.9 . . ?
C17_7 C16_7 H16_7 120.9 . . ?
C12_7 C17_7 C16_7 120.0(13) . . ?
C12_7 C17_7 H17_7 120.0 . . ?
C16_7 C17_7 H17_7 120.0 . . ?
O19_7 C18_7 N10_7 109.8(11) . . ?
O19_7 C18_7 C22_7 109.5(11) . . ?
N10_7 C18_7 C22_7 114.4(11) . . ?
O19_7 C18_7 H18_7 107.7 . . ?
N10_7 C18_7 H18_7 107.7 . . ?
C22_7 C18_7 H18_7 107.6 . . ?
C18_7 O19_7 C20_7 110.7(11) . . ?
O19_7 C20_7 C28_7 110.7(14) . . ?
O19_7 C20_7 C21_7 106.7(12) . . ?
C28_7 C20_7 C21_7 112.8(14) . . ?
O19_7 C20_7 H20_7 108.8 . . ?
C28_7 C20_7 H20_7 108.8 . . ?
C21_7 C20_7 H20_7 108.8 . . ?
O25_7 C21_7 C20_7 112.2(15) . . ?
O25_7 C21_7 C22_7 105.9(12) . . ?
C20_7 C21_7 C22_7 105.6(12) . . ?
O25_7 C21_7 H21_7 110.9 . . ?
C20_7 C21_7 H21_7 110.9 . . ?
C22_7 C21_7 H21_7 110.9 . . ?
O23_7 C22_7 C18_7 110.7(12) . . ?
O23_7 C22_7 C21_7 105.0(11) . . ?
C18_7 C22_7 C21_7 104.5(12) . . ?
O23_7 C22_7 H22_7 112.1 . . ?
C18_7 C22_7 H22_7 112.1 . . ?
C21_7 C22_7 H22_7 112.1 . . ?
C22_7 O23_7 C24_7 110.0(12) . . ?
O25_7 C24_7 O23_7 106.9(12) . . ?
O25_7 C24_7 C27_7 118(2) . . ?
O23_7 C24_7 C27_7 109.3(17) . . ?
O25_7 C24_7 C26_7 105(2) . . ?
O23_7 C24_7 C26_7 102.0(19) . . ?
C27_7 C24_7 C26_7 114(2) . . ?
C21_7 O25_7 C24_7 111.2(12) . . ?
C24_7 C26_7 H26A_7 109.5 . . ?
C24_7 C26_7 H26B_7 109.5 . . ?
H26A_7 C26_7 H26B_7 109.5 . . ?
C24_7 C26_7 H26C_7 109.5 . . ?
H26A_7 C26_7 H26C_7 109.5 . . ?
H26B_7 C26_7 H26C_7 109.5 . . ?
C24_7 C27_7 H27A_7 109.5 . . ?
C24_7 C27_7 H27B_7 109.5 . . ?
H27A_7 C27_7 H27B_7 109.5 . . ?
C24_7 C27_7 H27C_7 109.5 . . ?
H27A_7 C27_7 H27C_7 109.5 . . ?
H27B_7 C27_7 H27C_7 109.5 . . ?
O29_7 C28_7 C20_7 109.8(16) . . ?
O29_7 C28_7 H28A_7 109.7 . . ?
C20_7 C28_7 H28A_7 109.7 . . ?
O29_7 C28_7 H28B_7 109.7 . . ?
C20_7 C28_7 H28B_7 109.7 . . ?
H28A_7 C28_7 H28B_7 108.2 . . ?
C28_7 O29_7 Si30_7 130.5(13) . . ?
O29_7 Si30_7 C32_7 118.5(14) . . ?
O29_7 Si30_7 C33_7 111.7(13) . . ?
C32_7 Si30_7 C33_7 113.9(15) . . ?
O29_7 Si30_7 C31_7 104.3(14) . . ?
C32_7 Si30_7 C31_7 102.2(16) . . ?
C33_7 Si30_7 C31_7 104.0(15) . . ?
Si30_7 C31_7 H31A_7 109.5 . . ?
Si30_7 C31_7 H31B_7 109.5 . . ?
H31A_7 C31_7 H31B_7 109.5 . . ?
Si30_7 C31_7 H31C_7 109.5 . . ?
H31A_7 C31_7 H31C_7 109.5 . . ?
H31B_7 C31_7 H31C_7 109.5 . . ?
Si30_7 C32_7 H32A_7 109.5 . . ?
Si30_7 C32_7 H32B_7 109.5 . . ?
H32A_7 C32_7 H32B_7 109.5 . . ?
Si30_7 C32_7 H32C_7 109.5 . . ?
H32A_7 C32_7 H32C_7 109.5 . . ?
H32B_7 C32_7 H32C_7 109.5 . . ?
C35_7 C33_7 C34_7 106(3) . . ?
C35_7 C33_7 C36_7 109(3) . . ?
C34_7 C33_7 C36_7 112(3) . . ?
C35_7 C33_7 Si30_7 103.0(16) . . ?
C34_7 C33_7 Si30_7 112.4(17) . . ?
C36_7 C33_7 Si30_7 113.6(17) . . ?
C33_7 C34_7 H34A_7 109.5 . . ?
C33_7 C34_7 H34B_7 109.5 . . ?
H34A_7 C34_7 H34B_7 109.5 . . ?
C33_7 C34_7 H34C_7 109.5 . . ?
H34A_7 C34_7 H34C_7 109.5 . . ?
H34B_7 C34_7 H34C_7 109.5 . . ?
C33_7 C35_7 H35A_7 109.5 . . ?
C33_7 C35_7 H35B_7 109.5 . . ?
H35A_7 C35_7 H35B_7 109.5 . . ?
C33_7 C35_7 H35C_7 109.5 . . ?
H35A_7 C35_7 H35C_7 109.5 . . ?
H35B_7 C35_7 H35C_7 109.5 . . ?
C33_7 C36_7 H36A_7 109.5 . . ?
C33_7 C36_7 H36B_7 109.5 . . ?
H36A_7 C36_7 H36B_7 109.5 . . ?
C33_7 C36_7 H36C_7 109.5 . . ?
H36A_7 C36_7 H36C_7 109.5 . . ?
H36B_7 C36_7 H36C_7 109.5 . . ?
C2_8 O1_8 Sr1 130.7(7) . . ?
O1_8 C2_8 N3_8 121.1(11) . . ?
O1_8 C2_8 C7_8 126.8(11) . . ?
N3_8 C2_8 C7_8 112.1(11) . . ?
C2_8 N3_8 C4_8 125.7(11) . . ?
C2_8 N3_8 H3_8 117.2 . . ?
C4_8 N3_8 H3_8 117.2 . . ?
N11_8 C4_8 N5_8 118.3(11) . . ?
N11_8 C4_8 N3_8 118.4(11) . . ?
N5_8 C4_8 N3_8 123.2(11) . . ?
C4_8 N5_8 C6_8 111.7(11) . . ?
N5_8 C6_8 N10_8 126.1(11) . . ?
N5_8 C6_8 C7_8 128.6(11) . . ?
N10_8 C6_8 C7_8 105.2(10) . . ?
C6_8 C7_8 N8_8 111.5(10) . . ?
C6_8 C7_8 C2_8 118.5(11) . . ?
N8_8 C7_8 C2_8 130.0(11) . . ?
C9_8 N8_8 C7_8 104.3(10) . . ?
N8_8 C9_8 N10_8 111.7(10) . . ?
N8_8 C9_8 C12_8 120.8(11) . . ?
N10_8 C9_8 C12_8 127.0(11) . . ?
C6_8 N10_8 C9_8 107.1(10) . . ?
C6_8 N10_8 C18_8 126.4(11) . . ?
C9_8 N10_8 C18_8 124.9(10) . . ?
C4_8 N11_8 H11A_8 120.0 . . ?
C4_8 N11_8 H11B_8 120.0 . . ?
H11A_8 N11_8 H11B_8 120.0 . . ?
C13_8 C12_8 C17_8 119.9(12) . . ?
C13_8 C12_8 C9_8 119.4(13) . . ?
C17_8 C12_8 C9_8 120.4(13) . . ?
C12_8 C13_8 C14_8 122.5(14) . . ?
C12_8 C13_8 H13_8 118.8 . . ?
C14_8 C13_8 H13_8 118.8 . . ?
C13_8 C14_8 C15_8 118.2(14) . . ?
C13_8 C14_8 H14_8 120.9 . . ?
C15_8 C14_8 H14_8 120.9 . . ?
C16_8 C15_8 C14_8 119.7(13) . . ?
C16_8 C15_8 H15_8 120.2 . . ?
C14_8 C15_8 H15_8 120.2 . . ?
C15_8 C16_8 C17_8 122.0(15) . . ?
C15_8 C16_8 H16_8 119.0 . . ?
C17_8 C16_8 H16_8 119.0 . . ?
C12_8 C17_8 C16_8 117.8(13) . . ?
C12_8 C17_8 H17_8 121.1 . . ?
C16_8 C17_8 H17_8 121.1 . . ?
O19_8 C18_8 N10_8 111.2(13) . . ?
O19_8 C18_8 C22_8 108.7(14) . . ?
N10_8 C18_8 C22_8 110.1(12) . . ?
O19_8 C18_8 H18_8 108.9 . . ?
N10_8 C18_8 H18_8 108.9 . . ?
C22_8 C18_8 H18_8 108.9 . . ?
C18_8 O19_8 C20_8 112.0(13) . . ?
O19_8 C20_8 C28_8 114.2(14) . . ?
O19_8 C20_8 C21_8 103.4(14) . . ?
C28_8 C20_8 C21_8 116.7(14) . . ?
O19_8 C20_8 H20_8 107.3 . . ?
C28_8 C20_8 H20_8 107.3 . . ?
C21_8 C20_8 H20_8 107.3 . . ?
O25_8 C21_8 C20_8 111.0(17) . . ?
O25_8 C21_8 C22_8 106.2(15) . . ?
C20_8 C21_8 C22_8 106.9(13) . . ?
O25_8 C21_8 H21_8 110.9 . . ?
C20_8 C21_8 H21_8 110.9 . . ?
C22_8 C21_8 H21_8 110.9 . . ?
O23_8 C22_8 C18_8 102.9(13) . . ?
O23_8 C22_8 C21_8 100.3(15) . . ?
C18_8 C22_8 C21_8 102.6(15) . . ?
O23_8 C22_8 H22_8 116.2 . . ?
C18_8 C22_8 H22_8 116.2 . . ?
C21_8 C22_8 H22_8 116.2 . . ?
C24_8 O23_8 C22_8 104.3(13) . . ?
O23_8 C24_8 O25_8 102.2(16) . . ?
O23_8 C24_8 C26_8 119(2) . . ?
O25_8 C24_8 C26_8 106.6(19) . . ?
O23_8 C24_8 C27_8 105.2(18) . . ?
O25_8 C24_8 C27_8 110(3) . . ?
C26_8 C24_8 C27_8 114(2) . . ?
C21_8 O25_8 C24_8 105.8(16) . . ?
C24_8 C26_8 H26A_8 109.5 . . ?
C24_8 C26_8 H26B_8 109.5 . . ?
H26A_8 C26_8 H26B_8 109.5 . . ?
C24_8 C26_8 H26C_8 109.5 . . ?
H26A_8 C26_8 H26C_8 109.5 . . ?
H26B_8 C26_8 H26C_8 109.5 . . ?
C24_8 C27_8 H27A_8 109.5 . . ?
C24_8 C27_8 H27B_8 109.5 . . ?
H27A_8 C27_8 H27B_8 109.5 . . ?
C24_8 C27_8 H27C_8 109.5 . . ?
H27A_8 C27_8 H27C_8 109.5 . . ?
H27B_8 C27_8 H27C_8 109.5 . . ?
O29_8 C28_8 C20_8 112.0(14) . . ?
O29_8 C28_8 H28A_8 109.2 . . ?
C20_8 C28_8 H28A_8 109.2 . . ?
O29_8 C28_8 H28B_8 109.2 . . ?
C20_8 C28_8 H28B_8 109.2 . . ?
H28A_8 C28_8 H28B_8 107.9 . . ?
C28_8 O29_8 Si30_8 126.3(12) . . ?
O29_8 Si30_8 C33_8 107.6(9) . . ?
O29_8 Si30_8 C32_8 111.6(10) . . ?
C33_8 Si30_8 C32_8 113.8(11) . . ?
O29_8 Si30_8 C31_8 104.8(13) . . ?
C33_8 Si30_8 C31_8 111.0(11) . . ?
C32_8 Si30_8 C31_8 107.7(12) . . ?
Si30_8 C31_8 H31A_8 109.5 . . ?
Si30_8 C31_8 H31B_8 109.5 . . ?
H31A_8 C31_8 H31B_8 109.5 . . ?
Si30_8 C31_8 H31C_8 109.5 . . ?
H31A_8 C31_8 H31C_8 109.5 . . ?
H31B_8 C31_8 H31C_8 109.5 . . ?
Si30_8 C32_8 H32A_8 109.5 . . ?
Si30_8 C32_8 H32B_8 109.5 . . ?
H32A_8 C32_8 H32B_8 109.5 . . ?
Si30_8 C32_8 H32C_8 109.5 . . ?
H32A_8 C32_8 H32C_8 109.5 . . ?
H32B_8 C32_8 H32C_8 109.5 . . ?
C35_8 C33_8 C36_8 110.2(18) . . ?
C35_8 C33_8 C34_8 108.6(19) . . ?
C36_8 C33_8 C34_8 108.9(18) . . ?
C35_8 C33_8 Si30_8 108.3(13) . . ?
C36_8 C33_8 Si30_8 109.1(13) . . ?
C34_8 C33_8 Si30_8 111.7(13) . . ?
C33_8 C34_8 H34A_8 109.5 . . ?
C33_8 C34_8 H34B_8 109.5 . . ?
H34A_8 C34_8 H34B_8 109.5 . . ?
C33_8 C34_8 H34C_8 109.5 . . ?
H34A_8 C34_8 H34C_8 109.5 . . ?
H34B_8 C34_8 H34C_8 109.5 . . ?
C33_8 C35_8 H35A_8 109.5 . . ?
C33_8 C35_8 H35B_8 109.5 . . ?
H35A_8 C35_8 H35B_8 109.5 . . ?
C33_8 C35_8 H35C_8 109.5 . . ?
H35A_8 C35_8 H35C_8 109.5 . . ?
H35B_8 C35_8 H35C_8 109.5 . . ?
C33_8 C36_8 H36A_8 109.5 . . ?
C33_8 C36_8 H36B_8 109.5 . . ?
H36A_8 C36_8 H36B_8 109.5 . . ?
C33_8 C36_8 H36C_8 109.5 . . ?
H36A_8 C36_8 H36C_8 109.5 . . ?
H36B_8 C36_8 H36C_8 109.5 . . ?
C2_9 O1_9 Sr2 136.5(11) . . ?
O1_9 C2_9 N3_9 119.1(12) . . ?
O1_9 C2_9 C7_9 127.1(13) . . ?
N3_9 C2_9 C7_9 113.5(12) . . ?
C2_9 N3_9 C4_9 123.2(12) . . ?
C2_9 N3_9 H3_9 118.4 . . ?
C4_9 N3_9 H3_9 118.4 . . ?
N11_9 C4_9 N5_9 117.9(13) . . ?
N11_9 C4_9 N3_9 117.0(14) . . ?
N5_9 C4_9 N3_9 125.0(14) . . ?
C6_9 N5_9 C4_9 109.8(11) . . ?
N5_9 C6_9 C7_9 128.2(12) . . ?
N5_9 C6_9 N10_9 124.2(12) . . ?
C7_9 C6_9 N10_9 106.8(12) . . ?
C6_9 C7_9 C2_9 119.5(13) . . ?
C6_9 C7_9 N8_9 111.4(11) . . ?
C2_9 C7_9 N8_9 128.8(12) . . ?
C9_9 N8_9 C7_9 101.3(11) . . ?
N8_9 C9_9 N10_9 115.8(12) . . ?
N8_9 C9_9 C12_9 120.7(13) . . ?
N10_9 C9_9 C12_9 123.2(12) . . ?
C9_9 N10_9 C6_9 104.0(11) . . ?
C9_9 N10_9 C18_9 123.8(14) . . ?
C6_9 N10_9 C18_9 132.1(14) . . ?
C4_9 N11_9 H11A_9 120.0 . . ?
C4_9 N11_9 H11B_9 120.0 . . ?
H11A_9 N11_9 H11B_9 120.0 . . ?
C13_9 C12_9 C17_9 120.5(14) . . ?
C13_9 C12_9 C9_9 120.0(14) . . ?
C17_9 C12_9 C9_9 119.5(15) . . ?
C12_9 C13_9 C14_9 120.5(16) . . ?
C12_9 C13_9 H13_9 119.8 . . ?
C14_9 C13_9 H13_9 119.8 . . ?
C15_9 C14_9 C13_9 119.5(17) . . ?
C15_9 C14_9 H14_9 120.3 . . ?
C13_9 C14_9 H14_9 120.3 . . ?
C14_9 C15_9 C16_9 120.6(18) . . ?
C14_9 C15_9 H15_9 119.7 . . ?
C16_9 C15_9 H15_9 119.7 . . ?
C15_9 C16_9 C17_9 121.3(19) . . ?
C15_9 C16_9 H16_9 119.4 . . ?
C17_9 C16_9 H16_9 119.4 . . ?
C16_9 C17_9 C12_9 117.7(17) . . ?
C16_9 C17_9 H17_9 121.2 . . ?
C12_9 C17_9 H17_9 121.2 . . ?
O19_9 C18_9 N10_9 111.6(17) . . ?
O19_9 C18_9 C22_9 105.3(15) . . ?
N10_9 C18_9 C22_9 109.6(15) . . ?
O19_9 C18_9 H18_9 110.1 . . ?
N10_9 C18_9 H18_9 110.1 . . ?
C22_9 C18_9 H18_9 110.1 . . ?
C18_9 O19_9 C20_9 113.7(19) . . ?
O19_9 C20_9 C21_9 107.0(18) . . ?
O19_9 C20_9 C28_9 109(2) . . ?
C21_9 C20_9 C28_9 111(2) . . ?
O19_9 C20_9 H20_9 110.0 . . ?
C21_9 C20_9 H20_9 110.0 . . ?
C28_9 C20_9 H20_9 110.0 . . ?
O25_9 C21_9 C20_9 113(2) . . ?
O25_9 C21_9 C22_9 105.4(15) . . ?
C20_9 C21_9 C22_9 106.1(18) . . ?
O25_9 C21_9 H21_9 110.8 . . ?
C20_9 C21_9 H21_9 110.8 . . ?
C22_9 C21_9 H21_9 110.8 . . ?
O23_9 C22_9 C21_9 102.5(13) . . ?
O23_9 C22_9 C18_9 102.8(16) . . ?
C21_9 C22_9 C18_9 106.1(18) . . ?
O23_9 C22_9 H22_9 114.7 . . ?
C21_9 C22_9 H22_9 114.7 . . ?
C18_9 C22_9 H22_9 114.7 . . ?
C22_9 O23_9 C24_9 106.7(13) . . ?
O25_9 C24_9 O23_9 105.0(15) . . ?
O25_9 C24_9 C26_9 110(2) . . ?
O23_9 C24_9 C26_9 112(2) . . ?
O25_9 C24_9 C27_9 106(2) . . ?
O23_9 C24_9 C27_9 106.7(18) . . ?
C26_9 C24_9 C27_9 117(2) . . ?
C24_9 O25_9 C21_9 109.5(14) . . ?
C24_9 C26_9 H26A_9 109.5 . . ?
C24_9 C26_9 H26B_9 109.5 . . ?
H26A_9 C26_9 H26B_9 109.5 . . ?
C24_9 C26_9 H26C_9 109.5 . . ?
H26A_9 C26_9 H26C_9 109.5 . . ?
H26B_9 C26_9 H26C_9 109.5 . . ?
C24_9 C27_9 H27A_9 109.5 . . ?
C24_9 C27_9 H27B_9 109.5 . . ?
H27A_9 C27_9 H27B_9 109.5 . . ?
C24_9 C27_9 H27C_9 109.5 . . ?
H27A_9 C27_9 H27C_9 109.5 . . ?
H27B_9 C27_9 H27C_9 109.5 . . ?
O29_9 C28_9 C20_9 106(2) . . ?
O29_9 C28_9 H28A_9 110.5 . . ?
C20_9 C28_9 H28A_9 110.5 . . ?
O29_9 C28_9 H28B_9 110.5 . . ?
C20_9 C28_9 H28B_9 110.5 . . ?
H28A_9 C28_9 H28B_9 108.6 . . ?
C28_9 O29_9 Si30_9 131(2) . . ?
O29_9 Si30_9 C32_9 111.2(15) . . ?
O29_9 Si30_9 C31_9 109.6(14) . . ?
C32_9 Si30_9 C31_9 112.7(16) . . ?
O29_9 Si30_9 C33_9 103.6(15) . . ?
C32_9 Si30_9 C33_9 112.1(14) . . ?
C31_9 Si30_9 C33_9 107.2(15) . . ?
Si30_9 C31_9 H31A_9 109.5 . . ?
Si30_9 C31_9 H31B_9 109.5 . . ?
H31A_9 C31_9 H31B_9 109.5 . . ?
Si30_9 C31_9 H31C_9 109.5 . . ?
H31A_9 C31_9 H31C_9 109.5 . . ?
H31B_9 C31_9 H31C_9 109.5 . . ?
Si30_9 C32_9 H32A_9 109.5 . . ?
Si30_9 C32_9 H32B_9 109.5 . . ?
H32A_9 C32_9 H32B_9 109.5 . . ?
Si30_9 C32_9 H32C_9 109.5 . . ?
H32A_9 C32_9 H32C_9 109.5 . . ?
H32B_9 C32_9 H32C_9 109.5 . . ?
C36_9 C33_9 C34_9 111(3) . . ?
C36_9 C33_9 C35_9 105(2) . . ?
C34_9 C33_9 C35_9 111(3) . . ?
C36_9 C33_9 Si30_9 107.9(17) . . ?
C34_9 C33_9 Si30_9 112.3(16) . . ?
C35_9 C33_9 Si30_9 109.0(16) . . ?
C33_9 C34_9 H34A_9 109.5 . . ?
C33_9 C34_9 H34B_9 109.5 . . ?
H34A_9 C34_9 H34B_9 109.5 . . ?
C33_9 C34_9 H34C_9 109.5 . . ?
H34A_9 C34_9 H34C_9 109.5 . . ?
H34B_9 C34_9 H34C_9 109.5 . . ?
C33_9 C35_9 H35A_9 109.5 . . ?
C33_9 C35_9 H35B_9 109.5 . . ?
H35A_9 C35_9 H35B_9 109.5 . . ?
C33_9 C35_9 H35C_9 109.5 . . ?
H35A_9 C35_9 H35C_9 109.5 . . ?
H35B_9 C35_9 H35C_9 109.5 . . ?
C33_9 C36_9 H36A_9 109.5 . . ?
C33_9 C36_9 H36B_9 109.5 . . ?
H36A_9 C36_9 H36B_9 109.5 . . ?
C33_9 C36_9 H36C_9 109.5 . . ?
H36A_9 C36_9 H36C_9 109.5 . . ?
H36B_9 C36_9 H36C_9 109.5 . . ?
C2_10 O1_10 Sr2 131.2(11) . . ?
O1_10 C2_10 N3_10 124.0(14) . . ?
O1_10 C2_10 C7_10 124.9(14) . . ?
N3_10 C2_10 C7_10 111.1(12) . . ?
C2_10 N3_10 C4_10 126.3(13) . . ?
C2_10 N3_10 H3_10 116.8 . . ?
C4_10 N3_10 H3_10 116.8 . . ?
N5_10 C4_10 N11_10 117.1(12) . . ?
N5_10 C4_10 N3_10 124.2(14) . . ?
N11_10 C4_10 N3_10 118.1(14) . . ?
C4_10 N5_10 C6_10 112.1(11) . . ?
N5_10 C6_10 N10_10 126.1(12) . . ?
N5_10 C6_10 C7_10 126.0(13) . . ?
N10_10 C6_10 C7_10 107.9(12) . . ?
C6_10 C7_10 N8_10 108.5(12) . . ?
C6_10 C7_10 C2_10 119.7(13) . . ?
N8_10 C7_10 C2_10 131.7(13) . . ?
C9_10 N8_10 C7_10 105.5(12) . . ?
N8_10 C9_10 N10_10 114.0(12) . . ?
N8_10 C9_10 C12_10 121.0(13) . . ?
N10_10 C9_10 C12_10 124.5(12) . . ?
C6_10 N10_10 C9_10 103.7(10) . . ?
C6_10 N10_10 C18_10 131.1(12) . . ?
C9_10 N10_10 C18_10 124.9(12) . . ?
C4_10 N11_10 H11A_10 120.0 . . ?
C4_10 N11_10 H11B_10 120.0 . . ?
H11A_10 N11_10 H11B_10 120.0 . . ?
C13_10 C12_10 C17_10 120.7(15) . . ?
C13_10 C12_10 C9_10 118.9(14) . . ?
C17_10 C12_10 C9_10 120.2(16) . . ?
C12_10 C13_10 C14_10 119.7(17) . . ?
C12_10 C13_10 H13_10 120.1 . . ?
C14_10 C13_10 H13_10 120.1 . . ?
C13_10 C14_10 C15_10 121.2(19) . . ?
C13_10 C14_10 H14_10 119.4 . . ?
C15_10 C14_10 H14_10 119.4 . . ?
C14_10 C15_10 C16_10 119.4(18) . . ?
C14_10 C15_10 H15_10 120.3 . . ?
C16_10 C15_10 H15_10 120.3 . . ?
C17_10 C16_10 C15_10 118.8(18) . . ?
C17_10 C16_10 H16_10 120.6 . . ?
C15_10 C16_10 H16_10 120.6 . . ?
C16_10 C17_10 C12_10 120.3(17) . . ?
C16_10 C17_10 H17_10 119.8 . . ?
C12_10 C17_10 H17_10 119.8 . . ?
O19_10 C18_10 N10_10 110.0(13) . . ?
O19_10 C18_10 C22_10 108.1(12) . . ?
N10_10 C18_10 C22_10 111.6(13) . . ?
O19_10 C18_10 H18_10 109.1 . . ?
N10_10 C18_10 H18_10 109.1 . . ?
C22_10 C18_10 H18_10 109.1 . . ?
C20_10 O19_10 C18_10 111.9(14) . . ?
O19_10 C20_10 C21_10 108.1(14) . . ?
O19_10 C20_10 C28_10 105.8(18) . . ?
C21_10 C20_10 C28_10 109.0(17) . . ?
O19_10 C20_10 H20_10 111.3 . . ?
C21_10 C20_10 H20_10 111.3 . . ?
C28_10 C20_10 H20_10 111.3 . . ?
O25_10 C21_10 C20_10 112.4(16) . . ?
O25_10 C21_10 C22_10 105.4(12) . . ?
C20_10 C21_10 C22_10 107.2(14) . . ?
O25_10 C21_10 H21_10 110.6 . . ?
C20_10 C21_10 H21_10 110.6 . . ?
C22_10 C21_10 H21_10 110.6 . . ?
O23_10 C22_10 C21_10 101.6(12) . . ?
O23_10 C22_10 C18_10 105.3(13) . . ?
C21_10 C22_10 C18_10 102.0(13) . . ?
O23_10 C22_10 H22_10 115.4 . . ?
C21_10 C22_10 H22_10 115.4 . . ?
C18_10 C22_10 H22_10 115.4 . . ?
C24_10 O23_10 C22_10 108.6(12) . . ?
O23_10 C24_10 O25_10 104.9(12) . . ?
O23_10 C24_10 C26_10 109.7(16) . . ?
O25_10 C24_10 C26_10 111.3(16) . . ?
O23_10 C24_10 C27_10 107.6(15) . . ?
O25_10 C24_10 C27_10 106.4(17) . . ?
C26_10 C24_10 C27_10 116.2(15) . . ?
C24_10 O25_10 C21_10 108.1(12) . . ?
C24_10 C26_10 H26A_10 109.5 . . ?
C24_10 C26_10 H26B_10 109.5 . . ?
H26A_10 C26_10 H26B_10 109.5 . . ?
C24_10 C26_10 H26C_10 109.5 . . ?
H26A_10 C26_10 H26C_10 109.5 . . ?
H26B_10 C26_10 H26C_10 109.5 . . ?
C24_10 C27_10 H27A_10 109.5 . . ?
C24_10 C27_10 H27B_10 109.5 . . ?
H27A_10 C27_10 H27B_10 109.5 . . ?
C24_10 C27_10 H27C_10 109.5 . . ?
H27A_10 C27_10 H27C_10 109.5 . . ?
H27B_10 C27_10 H27C_10 109.5 . . ?
O29_10 C28_10 C20_10 103(2) . . ?
O29_10 C28_10 H28A_10 111.2 . . ?
C20_10 C28_10 H28A_10 111.3 . . ?
O29_10 C28_10 H28B_10 111.3 . . ?
C20_10 C28_10 H28B_10 111.3 . . ?
H28A_10 C28_10 H28B_10 109.2 . . ?
O29_10 Si30_10 C33_10 109.9(18) . . ?
O29_10 Si30_10 C31_10 113(2) . . ?
C33_10 Si30_10 C31_10 108.0(16) . . ?
O29_10 Si30_10 C32_10 116.1(19) . . ?
C33_10 Si30_10 C32_10 106.3(15) . . ?
C31_10 Si30_10 C32_10 103(2) . . ?
C28_10 O29_10 Si30_10 136(2) . . ?
Si30_10 C31_10 H31A_10 109.5 . . ?
Si30_10 C31_10 H31B_10 109.5 . . ?
H31A_10 C31_10 H31B_10 109.5 . . ?
Si30_10 C31_10 H31C_10 109.5 . . ?
H31A_10 C31_10 H31C_10 109.5 . . ?
H31B_10 C31_10 H31C_10 109.5 . . ?
Si30_10 C32_10 H32A_10 109.5 . . ?
Si30_10 C32_10 H32B_10 109.5 . . ?
H32A_10 C32_10 H32B_10 109.5 . . ?
Si30_10 C32_10 H32C_10 109.5 . . ?
H32A_10 C32_10 H32C_10 109.5 . . ?
H32B_10 C32_10 H32C_10 109.5 . . ?
C35_10 C33_10 C36_10 110(3) . . ?
C35_10 C33_10 C34_10 110(3) . . ?
C36_10 C33_10 C34_10 106(3) . . ?
C35_10 C33_10 Si30_10 108.6(18) . . ?
C36_10 C33_10 Si30_10 114.4(19) . . ?
C34_10 C33_10 Si30_10 108.0(18) . . ?
C33_10 C34_10 H34A_10 109.5 . . ?
C33_10 C34_10 H34B_10 109.5 . . ?
H34A_10 C34_10 H34B_10 109.5 . . ?
C33_10 C34_10 H34C_10 109.5 . . ?
H34A_10 C34_10 H34C_10 109.5 . . ?
H34B_10 C34_10 H34C_10 109.5 . . ?
C33_10 C35_10 H35A_10 109.5 . . ?
C33_10 C35_10 H35B_10 109.5 . . ?
H35A_10 C35_10 H35B_10 109.5 . . ?
C33_10 C35_10 H35C_10 109.5 . . ?
H35A_10 C35_10 H35C_10 109.5 . . ?
H35B_10 C35_10 H35C_10 109.5 . . ?
C33_10 C36_10 H36A_10 109.5 . . ?
C33_10 C36_10 H36B_10 109.5 . . ?
H36A_10 C36_10 H36B_10 109.5 . . ?
C33_10 C36_10 H36C_10 109.5 . . ?
H36A_10 C36_10 H36C_10 109.5 . . ?
H36B_10 C36_10 H36C_10 109.5 . . ?
C2_11 O1_11 Sr2 137.5(9) . . ?
O1_11 C2_11 N3_11 119.0(12) . . ?
O1_11 C2_11 C7_11 127.4(14) . . ?
N3_11 C2_11 C7_11 113.3(13) . . ?
C2_11 N3_11 C4_11 124.5(13) . . ?
C2_11 N3_11 H3_11 117.8 . . ?
C4_11 N3_11 H3_11 117.8 . . ?
N11_11 C4_11 N5_11 116.0(14) . . ?
N11_11 C4_11 N3_11 119.8(13) . . ?
N5_11 C4_11 N3_11 124.2(14) . . ?
C4_11 N5_11 C6_11 111.6(13) . . ?
N5_11 C6_11 C7_11 127.7(13) . . ?
N5_11 C6_11 N10_11 127.7(14) . . ?
C7_11 C6_11 N10_11 104.2(12) . . ?
C6_11 C7_11 N8_11 111.9(12) . . ?
C6_11 C7_11 C2_11 118.0(13) . . ?
N8_11 C7_11 C2_11 128.9(14) . . ?
C9_11 N8_11 C7_11 103.6(13) . . ?
N8_11 C9_11 N10_11 112.6(12) . . ?
N8_11 C9_11 C12_11 120.9(14) . . ?
N10_11 C9_11 C12_11 125.0(15) . . ?
C9_11 N10_11 C6_11 106.8(11) . . ?
C9_11 N10_11 C18_11 126.0(13) . . ?
C6_11 N10_11 C18_11 127.2(14) . . ?
C4_11 N11_11 H11A_11 120.0 . . ?
C4_11 N11_11 H11B_11 120.0 . . ?
H11A_11 N11_11 H11B_11 120.0 . . ?
C13_11 C12_11 C17_11 123.3(16) . . ?
C13_11 C12_11 C9_11 115.0(18) . . ?
C17_11 C12_11 C9_11 121.8(19) . . ?
C12_11 C13_11 C14_11 119(2) . . ?
C12_11 C13_11 H13_11 120.7 . . ?
C14_11 C13_11 H13_11 120.7 . . ?
C15_11 C14_11 C13_11 120(2) . . ?
C15_11 C14_11 H14_11 120.1 . . ?
C13_11 C14_11 H14_11 120.1 . . ?
C14_11 C15_11 C16_11 121(2) . . ?
C14_11 C15_11 H15_11 119.7 . . ?
C16_11 C15_11 H15_11 119.7 . . ?
C17_11 C16_11 C15_11 119(2) . . ?
C17_11 C16_11 H16_11 120.3 . . ?
C15_11 C16_11 H16_11 120.3 . . ?
C12_11 C17_11 C16_11 118(2) . . ?
C12_11 C17_11 H17_11 120.8 . . ?
C16_11 C17_11 H17_11 120.8 . . ?
O19_11 C18_11 N10_11 110.2(15) . . ?
O19_11 C18_11 C22_11 106.8(15) . . ?
N10_11 C18_11 C22_11 113.1(13) . . ?
O19_11 C18_11 H18_11 108.9 . . ?
N10_11 C18_11 H18_11 108.9 . . ?
C22_11 C18_11 H18_11 108.9 . . ?
C18_11 O19_11 C20_11 113.6(16) . . ?
O19_11 C20_11 C21_11 105.0(16) . . ?
O19_11 C20_11 C28_11 100.8(18) . . ?
C21_11 C20_11 C28_11 114(2) . . ?
O19_11 C20_11 H20_11 112.2 . . ?
C21_11 C20_11 H20_11 112.2 . . ?
C28_11 C20_11 H20_11 112.2 . . ?
O25_11 C21_11 C22_11 106.3(14) . . ?
O25_11 C21_11 C20_11 111.5(18) . . ?
C22_11 C21_11 C20_11 107.7(16) . . ?
O25_11 C21_11 H21_11 110.4 . . ?
C22_11 C21_11 H21_11 110.4 . . ?
C20_11 C21_11 H21_11 110.4 . . ?
O23_11 C22_11 C21_11 102.8(13) . . ?
O23_11 C22_11 C18_11 108.0(15) . . ?
C21_11 C22_11 C18_11 104.9(15) . . ?
O23_11 C22_11 H22_11 113.4 . . ?
C21_11 C22_11 H22_11 113.4 . . ?
C18_11 C22_11 H22_11 113.4 . . ?
C24_11 O23_11 C22_11 110.8(13) . . ?
O23_11 C24_11 O25_11 108.6(14) . . ?
O23_11 C24_11 C26_11 114(2) . . ?
O25_11 C24_11 C26_11 114(2) . . ?
O23_11 C24_11 C27_11 103(2) . . ?
O25_11 C24_11 C27_11 106(2) . . ?
C26_11 C24_11 C27_11 110(2) . . ?
C24_11 O25_11 C21_11 109.9(14) . . ?
C24_11 C26_11 H26A_11 109.5 . . ?
C24_11 C26_11 H26B_11 109.5 . . ?
H26A_11 C26_11 H26B_11 109.5 . . ?
C24_11 C26_11 H26C_11 109.5 . . ?
H26A_11 C26_11 H26C_11 109.5 . . ?
H26B_11 C26_11 H26C_11 109.5 . . ?
C24_11 C27_11 H27A_11 109.5 . . ?
C24_11 C27_11 H27B_11 109.5 . . ?
H27A_11 C27_11 H27B_11 109.5 . . ?
C24_11 C27_11 H27C_11 109.5 . . ?
H27A_11 C27_11 H27C_11 109.5 . . ?
H27B_11 C27_11 H27C_11 109.5 . . ?
O29_11 C28_11 C20_11 105(2) . . ?
O29_11 C28_11 H28A_11 110.8 . . ?
C20_11 C28_11 H28A_11 110.8 . . ?
O29_11 C28_11 H28B_11 110.8 . . ?
C20_11 C28_11 H28B_11 110.8 . . ?
H28A_11 C28_11 H28B_11 108.9 . . ?
C28_11 O29_11 Si30_11 130.2(19) . . ?
O29_11 Si30_11 C32_11 109.1(15) . . ?
O29_11 Si30_11 C33_11 99.8(14) . . ?
C32_11 Si30_11 C33_11 111.7(14) . . ?
O29_11 Si30_11 C31_11 108.6(17) . . ?
C32_11 Si30_11 C31_11 113.3(18) . . ?
C33_11 Si30_11 C31_11 113.3(15) . . ?
Si30_11 C31_11 H31A_11 109.5 . . ?
Si30_11 C31_11 H31B_11 109.5 . . ?
H31A_11 C31_11 H31B_11 109.5 . . ?
Si30_11 C31_11 H31C_11 109.5 . . ?
H31A_11 C31_11 H31C_11 109.5 . . ?
H31B_11 C31_11 H31C_11 109.5 . . ?
Si30_11 C32_11 H32A_11 109.5 . . ?
Si30_11 C32_11 H32B_11 109.5 . . ?
H32A_11 C32_11 H32B_11 109.5 . . ?
Si30_11 C32_11 H32C_11 109.5 . . ?
H32A_11 C32_11 H32C_11 109.5 . . ?
H32B_11 C32_11 H32C_11 109.5 . . ?
C35_11 C33_11 C34_11 113(2) . . ?
C35_11 C33_11 C36_11 106(2) . . ?
C34_11 C33_11 C36_11 102(2) . . ?
C35_11 C33_11 Si30_11 115.7(16) . . ?
C34_11 C33_11 Si30_11 113.1(16) . . ?
C36_11 C33_11 Si30_11 105.6(16) . . ?
C33_11 C34_11 H34A_11 109.5 . . ?
C33_11 C34_11 H34B_11 109.5 . . ?
H34A_11 C34_11 H34B_11 109.5 . . ?
C33_11 C34_11 H34C_11 109.5 . . ?
H34A_11 C34_11 H34C_11 109.5 . . ?
H34B_11 C34_11 H34C_11 109.5 . . ?
C33_11 C35_11 H35A_11 109.5 . . ?
C33_11 C35_11 H35B_11 109.5 . . ?
H35A_11 C35_11 H35B_11 109.5 . . ?
C33_11 C35_11 H35C_11 109.5 . . ?
H35A_11 C35_11 H35C_11 109.5 . . ?
H35B_11 C35_11 H35C_11 109.5 . . ?
C33_11 C36_11 H36A_11 109.5 . . ?
C33_11 C36_11 H36B_11 109.5 . . ?
H36A_11 C36_11 H36B_11 109.5 . . ?
C33_11 C36_11 H36C_11 109.5 . . ?
H36A_11 C36_11 H36C_11 109.5 . . ?
H36B_11 C36_11 H36C_11 109.5 . . ?
C2_12 O1_12 Sr2 134.9(9) . . ?
O1_12 C2_12 N3_12 119.0(12) . . ?
O1_12 C2_12 C7_12 128.2(12) . . ?
N3_12 C2_12 C7_12 112.8(11) . . ?
C4_12 N3_12 C2_12 125.3(12) . . ?
C4_12 N3_12 H3_12 117.4 . . ?
C2_12 N3_12 H3_12 117.4 . . ?
N11_12 C4_12 N5_12 118.3(14) . . ?
N11_12 C4_12 N3_12 119.4(14) . . ?
N5_12 C4_12 N3_12 122.2(12) . . ?
C6_12 N5_12 C4_12 112.6(12) . . ?
N5_12 C6_12 N10_12 124.5(12) . . ?
N5_12 C6_12 C7_12 128.8(13) . . ?
N10_12 C6_12 C7_12 105.7(11) . . ?
N8_12 C7_12 C6_12 110.7(11) . . ?
N8_12 C7_12 C2_12 131.3(12) . . ?
C6_12 C7_12 C2_12 118.0(12) . . ?
C9_12 N8_12 C7_12 105.1(10) . . ?
N8_12 C9_12 N10_12 111.0(11) . . ?
N8_12 C9_12 C12_12 122.6(11) . . ?
N10_12 C9_12 C12_12 126.4(12) . . ?
C9_12 N10_12 C6_12 107.1(10) . . ?
C9_12 N10_12 C18_12 126.1(12) . . ?
C6_12 N10_12 C18_12 126.8(11) . . ?
C4_12 N11_12 H11A_12 120.0 . . ?
C4_12 N11_12 H11B_12 120.0 . . ?
H11A_12 N11_12 H11B_12 120.0 . . ?
C13_12 C12_12 C17_12 118.4(12) . . ?
C13_12 C12_12 C9_12 120.8(13) . . ?
C17_12 C12_12 C9_12 120.6(13) . . ?
C12_12 C13_12 C14_12 120.6(14) . . ?
C12_12 C13_12 H13_12 119.7 . . ?
C14_12 C13_12 H13_12 119.7 . . ?
C15_12 C14_12 C13_12 119.1(14) . . ?
C15_12 C14_12 H14_12 120.4 . . ?
C13_12 C14_12 H14_12 120.4 . . ?
C14_12 C15_12 C16_12 122.2(14) . . ?
C14_12 C15_12 H15_12 118.9 . . ?
C16_12 C15_12 H15_12 118.9 . . ?
C17_12 C16_12 C15_12 118.6(14) . . ?
C17_12 C16_12 H16_12 120.7 . . ?
C15_12 C16_12 H16_12 120.7 . . ?
C16_12 C17_12 C12_12 121.0(13) . . ?
C16_12 C17_12 H17_12 119.5 . . ?
C12_12 C17_12 H17_12 119.5 . . ?
O19_12 C18_12 N10_12 111.2(12) . . ?
O19_12 C18_12 C22_12 107.4(11) . . ?
N10_12 C18_12 C22_12 111.2(12) . . ?
O19_12 C18_12 H18_12 109.0 . . ?
N10_12 C18_12 H18_12 109.0 . . ?
C22_12 C18_12 H18_12 109.0 . . ?
C18_12 O19_12 C20_12 112.6(12) . . ?
O19_12 C20_12 C21_12 107.9(12) . . ?
O19_12 C20_12 C28_12 111.4(14) . . ?
C21_12 C20_12 C28_12 114.8(14) . . ?
O19_12 C20_12 H20_12 107.5 . . ?
C21_12 C20_12 H20_12 107.5 . . ?
C28_12 C20_12 H20_12 107.5 . . ?
O25_12 C21_12 C20_12 114.6(15) . . ?
O25_12 C21_12 C22_12 105.7(12) . . ?
C20_12 C21_12 C22_12 105.8(12) . . ?
O25_12 C21_12 H21_12 110.2 . . ?
C20_12 C21_12 H21_12 110.2 . . ?
C22_12 C21_12 H21_12 110.2 . . ?
O23_12 C22_12 C21_12 104.0(11) . . ?
O23_12 C22_12 C18_12 107.9(13) . . ?
C21_12 C22_12 C18_12 105.3(12) . . ?
O23_12 C22_12 H22_12 113.0 . . ?
C21_12 C22_12 H22_12 113.0 . . ?
C18_12 C22_12 H22_12 113.0 . . ?
C24_12 O23_12 C22_12 109.1(12) . . ?
O25_12 C24_12 O23_12 108.1(13) . . ?
O25_12 C24_12 C27_12 120.8(18) . . ?
O23_12 C24_12 C27_12 115.6(17) . . ?
O25_12 C24_12 C26_12 107.6(19) . . ?
O23_12 C24_12 C26_12 102.6(18) . . ?
C27_12 C24_12 C26_12 100(2) . . ?
C24_12 O25_12 C21_12 111.2(12) . . ?
C24_12 C26_12 H26A_12 109.5 . . ?
C24_12 C26_12 H26B_12 109.5 . . ?
H26A_12 C26_12 H26B_12 109.5 . . ?
C24_12 C26_12 H26C_12 109.5 . . ?
H26A_12 C26_12 H26C_12 109.5 . . ?
H26B_12 C26_12 H26C_12 109.5 . . ?
C24_12 C27_12 H27A_12 109.5 . . ?
C24_12 C27_12 H27B_12 109.5 . . ?
H27A_12 C27_12 H27B_12 109.5 . . ?
C24_12 C27_12 H27C_12 109.5 . . ?
H27A_12 C27_12 H27C_12 109.5 . . ?
H27B_12 C27_12 H27C_12 109.5 . . ?
O29_12 C28_12 C20_12 110.9(16) . . ?
O29_12 C28_12 H28A_12 109.5 . . ?
C20_12 C28_12 H28A_12 109.5 . . ?
O29_12 C28_12 H28B_12 109.5 . . ?
C20_12 C28_12 H28B_12 109.5 . . ?
H28A_12 C28_12 H28B_12 108.0 . . ?
O29_12 Si30_12 C33_12 111.1(11) . . ?
O29_12 Si30_12 C32_12 110.3(10) . . ?
C33_12 Si30_12 C32_12 110.6(13) . . ?
O29_12 Si30_12 C31_12 105.5(12) . . ?
C33_12 Si30_12 C31_12 110.0(13) . . ?
C32_12 Si30_12 C31_12 109.1(16) . . ?
C28_12 O29_12 Si30_12 124.0(14) . . ?
Si30_12 C31_12 H31A_12 109.5 . . ?
Si30_12 C31_12 H31B_12 109.5 . . ?
H31A_12 C31_12 H31B_12 109.5 . . ?
Si30_12 C31_12 H31C_12 109.5 . . ?
H31A_12 C31_12 H31C_12 109.5 . . ?
H31B_12 C31_12 H31C_12 109.5 . . ?
Si30_12 C32_12 H32A_12 109.5 . . ?
Si30_12 C32_12 H32B_12 109.5 . . ?
H32A_12 C32_12 H32B_12 109.5 . . ?
Si30_12 C32_12 H32C_12 109.5 . . ?
H32A_12 C32_12 H32C_12 109.5 . . ?
H32B_12 C32_12 H32C_12 109.5 . . ?
C36_12 C33_12 C34_12 112(2) . . ?
C36_12 C33_12 C35_12 115(2) . . ?
C34_12 C33_12 C35_12 106(2) . . ?
C36_12 C33_12 Si30_12 109.5(15) . . ?
C34_12 C33_12 Si30_12 108.0(15) . . ?
C35_12 C33_12 Si30_12 106.1(14) . . ?
C33_12 C34_12 H34A_12 109.5 . . ?
C33_12 C34_12 H34B_12 109.5 . . ?
H34A_12 C34_12 H34B_12 109.5 . . ?
C33_12 C34_12 H34C_12 109.5 . . ?
H34A_12 C34_12 H34C_12 109.5 . . ?
H34B_12 C34_12 H34C_12 109.5 . . ?
C33_12 C35_12 H35A_12 109.5 . . ?
C33_12 C35_12 H35B_12 109.5 . . ?
H35A_12 C35_12 H35B_12 109.5 . . ?
C33_12 C35_12 H35C_12 109.5 . . ?
H35A_12 C35_12 H35C_12 109.5 . . ?
H35B_12 C35_12 H35C_12 109.5 . . ?
C33_12 C36_12 H36A_12 109.5 . . ?
C33_12 C36_12 H36B_12 109.5 . . ?
H36A_12 C36_12 H36B_12 109.5 . . ?
C33_12 C36_12 H36C_12 109.5 . . ?
H36A_12 C36_12 H36C_12 109.5 . . ?
H36B_12 C36_12 H36C_12 109.5 . . ?
C2_13 O1_13 Sr2 130.7(10) . . ?
O1_13 C2_13 N3_13 119.8(12) . . ?
O1_13 C2_13 C7_13 126.0(13) . . ?
N3_13 C2_13 C7_13 114.2(12) . . ?
C2_13 N3_13 C4_13 123.3(11) . . ?
C2_13 N3_13 H3_13 118.4 . . ?
C4_13 N3_13 H3_13 118.4 . . ?
N11_13 C4_13 N5_13 119.3(12) . . ?
N11_13 C4_13 N3_13 116.8(12) . . ?
N5_13 C4_13 N3_13 123.8(12) . . ?
C6_13 N5_13 C4_13 111.7(11) . . ?
N5_13 C6_13 C7_13 128.3(12) . . ?
N5_13 C6_13 N10_13 125.6(11) . . ?
C7_13 C6_13 N10_13 105.8(11) . . ?
C6_13 C7_13 C2_13 118.4(12) . . ?
C6_13 C7_13 N8_13 110.0(11) . . ?
C2_13 C7_13 N8_13 131.6(12) . . ?
C9_13 N8_13 C7_13 106.2(11) . . ?
N8_13 C9_13 N10_13 111.7(11) . . ?
N8_13 C9_13 C12_13 123.9(13) . . ?
N10_13 C9_13 C12_13 124.3(12) . . ?
C6_13 N10_13 C9_13 106.1(10) . . ?
C6_13 N10_13 C18_13 128.0(11) . . ?
C9_13 N10_13 C18_13 125.7(11) . . ?
C4_13 N11_13 H11A_13 120.0 . . ?
C4_13 N11_13 H11B_13 120.0 . . ?
H11A_13 N11_13 H11B_13 120.0 . . ?
C13_13 C12_13 C17_13 120.0(14) . . ?
C13_13 C12_13 C9_13 117.2(14) . . ?
C17_13 C12_13 C9_13 122.8(15) . . ?
C12_13 C13_13 C14_13 121.5(16) . . ?
C12_13 C13_13 H13_13 119.3 . . ?
C14_13 C13_13 H13_13 119.3 . . ?
C15_13 C14_13 C13_13 118.2(17) . . ?
C15_13 C14_13 H14_13 120.9 . . ?
C13_13 C14_13 H14_13 120.9 . . ?
C16_13 C15_13 C14_13 119.8(16) . . ?
C16_13 C15_13 H15_13 120.1 . . ?
C14_13 C15_13 H15_13 120.1 . . ?
C17_13 C16_13 C15_13 121.5(17) . . ?
C17_13 C16_13 H16_13 119.2 . . ?
C15_13 C16_13 H16_13 119.2 . . ?
C16_13 C17_13 C12_13 119.0(16) . . ?
C16_13 C17_13 H17_13 120.5 . . ?
C12_13 C17_13 H17_13 120.5 . . ?
O19_13 C18_13 N10_13 108.5(14) . . ?
O19_13 C18_13 C22_13 108.9(13) . . ?
N10_13 C18_13 C22_13 113.4(13) . . ?
O19_13 C18_13 H18_13 108.6 . . ?
N10_13 C18_13 H18_13 108.6 . . ?
C22_13 C18_13 H18_13 108.6 . . ?
C20_13 O19_13 C18_13 112.2(15) . . ?
O19_13 C20_13 C28_13 112.6(16) . . ?
O19_13 C20_13 C21_13 105.5(14) . . ?
C28_13 C20_13 C21_13 115.9(19) . . ?
O19_13 C20_13 H20_13 107.5 . . ?
C28_13 C20_13 H20_13 107.5 . . ?
C21_13 C20_13 H20_13 107.5 . . ?
O25_13 C21_13 C20_13 108.8(15) . . ?
O25_13 C21_13 C22_13 104.0(12) . . ?
C20_13 C21_13 C22_13 106.3(13) . . ?
O25_13 C21_13 H21_13 112.4 . . ?
C20_13 C21_13 H21_13 112.4 . . ?
C22_13 C21_13 H21_13 112.4 . . ?
O23_13 C22_13 C18_13 112.0(14) . . ?
O23_13 C22_13 C21_13 105.0(12) . . ?
C18_13 C22_13 C21_13 101.2(14) . . ?
O23_13 C22_13 H22_13 112.6 . . ?
C18_13 C22_13 H22_13 112.6 . . ?
C21_13 C22_13 H22_13 112.6 . . ?
C22_13 O23_13 C24_13 108.0(13) . . ?
O23_13 C24_13 O25_13 107.7(13) . . ?
O23_13 C24_13 C27_13 109.6(15) . . ?
O25_13 C24_13 C27_13 106.0(18) . . ?
O23_13 C24_13 C26_13 109.2(17) . . ?
O25_13 C24_13 C26_13 105.1(18) . . ?
C27_13 C24_13 C26_13 119(2) . . ?
C24_13 O25_13 C21_13 101.4(13) . . ?
C24_13 C26_13 H26A_13 109.5 . . ?
C24_13 C26_13 H26B_13 109.5 . . ?
H26A_13 C26_13 H26B_13 109.5 . . ?
C24_13 C26_13 H26C_13 109.5 . . ?
H26A_13 C26_13 H26C_13 109.5 . . ?
H26B_13 C26_13 H26C_13 109.5 . . ?
C24_13 C27_13 H27A_13 109.5 . . ?
C24_13 C27_13 H27B_13 109.5 . . ?
H27A_13 C27_13 H27B_13 109.5 . . ?
C24_13 C27_13 H27C_13 109.5 . . ?
H27A_13 C27_13 H27C_13 109.5 . . ?
H27B_13 C27_13 H27C_13 109.5 . . ?
O29_13 C28_13 C20_13 110.1(17) . . ?
O29_13 C28_13 H28A_13 109.6 . . ?
C20_13 C28_13 H28A_13 109.6 . . ?
O29_13 C28_13 H28B_13 109.6 . . ?
C20_13 C28_13 H28B_13 109.6 . . ?
H28A_13 C28_13 H28B_13 108.2 . . ?
C28_13 O29_13 Si30_13 137.2(15) . . ?
O29_13 Si30_13 C33_13 117.9(12) . . ?
O29_13 Si30_13 C31_13 113.8(14) . . ?
C33_13 Si30_13 C31_13 118.6(13) . . ?
O29_13 Si30_13 C32_13 100.2(15) . . ?
C33_13 Si30_13 C32_13 107.6(14) . . ?
C31_13 Si30_13 C32_13 93.2(17) . . ?
Si30_13 C31_13 H31A_13 109.5 . . ?
Si30_13 C31_13 H31B_13 109.5 . . ?
H31A_13 C31_13 H31B_13 109.5 . . ?
Si30_13 C31_13 H31C_13 109.5 . . ?
H31A_13 C31_13 H31C_13 109.5 . . ?
H31B_13 C31_13 H31C_13 109.5 . . ?
Si30_13 C32_13 H32A_13 109.5 . . ?
Si30_13 C32_13 H32B_13 109.5 . . ?
H32A_13 C32_13 H32B_13 109.5 . . ?
Si30_13 C32_13 H32C_13 109.5 . . ?
H32A_13 C32_13 H32C_13 109.5 . . ?
H32B_13 C32_13 H32C_13 109.5 . . ?
C34_13 C33_13 C35_13 111(2) . . ?
C34_13 C33_13 C36_13 112(2) . . ?
C35_13 C33_13 C36_13 116(2) . . ?
C34_13 C33_13 Si30_13 96.9(15) . . ?
C35_13 C33_13 Si30_13 107.6(15) . . ?
C36_13 C33_13 Si30_13 110.9(16) . . ?
C33_13 C34_13 H34A_13 109.5 . . ?
C33_13 C34_13 H34B_13 109.5 . . ?
H34A_13 C34_13 H34B_13 109.5 . . ?
C33_13 C34_13 H34C_13 109.5 . . ?
H34A_13 C34_13 H34C_13 109.5 . . ?
H34B_13 C34_13 H34C_13 109.5 . . ?
C33_13 C35_13 H35A_13 109.5 . . ?
C33_13 C35_13 H35B_13 109.5 . . ?
H35A_13 C35_13 H35B_13 109.5 . . ?
C33_13 C35_13 H35C_13 109.5 . . ?
H35A_13 C35_13 H35C_13 109.5 . . ?
H35B_13 C35_13 H35C_13 109.5 . . ?
C33_13 C36_13 H36A_13 109.5 . . ?
C33_13 C36_13 H36B_13 109.5 . . ?
H36A_13 C36_13 H36B_13 109.5 . . ?
C33_13 C36_13 H36C_13 109.5 . . ?
H36A_13 C36_13 H36C_13 109.5 . . ?
H36B_13 C36_13 H36C_13 109.5 . . ?
C2_14 O1_14 Sr2 131.9(11) . . ?
O1_14 C2_14 N3_14 119.3(13) . . ?
O1_14 C2_14 C7_14 127.5(13) . . ?
N3_14 C2_14 C7_14 112.6(12) . . ?
C4_14 N3_14 C2_14 123.8(14) . . ?
C4_14 N3_14 H3_14 118.1 . . ?
C2_14 N3_14 H3_14 118.1 . . ?
N3_14 C4_14 N5_14 125.0(14) . . ?
N3_14 C4_14 N11_14 118.2(14) . . ?
N5_14 C4_14 N11_14 115.5(13) . . ?
C6_14 N5_14 C4_14 110.2(13) . . ?
N5_14 C6_14 C7_14 128.6(12) . . ?
N5_14 C6_14 N10_14 126.1(13) . . ?
C7_14 C6_14 N10_14 105.3(12) . . ?
C6_14 C7_14 C2_14 118.3(12) . . ?
C6_14 C7_14 N8_14 111.5(11) . . ?
C2_14 C7_14 N8_14 130.1(13) . . ?
C9_14 N8_14 C7_14 103.2(12) . . ?
N8_14 C9_14 N10_14 113.5(12) . . ?
N8_14 C9_14 C12_14 122.9(13) . . ?
N10_14 C9_14 C12_14 123.3(13) . . ?
C9_14 N10_14 C6_14 106.4(11) . . ?
C9_14 N10_14 C18_14 127.8(12) . . ?
C6_14 N10_14 C18_14 125.7(13) . . ?
C4_14 N11_14 H11A_14 120.0 . . ?
C4_14 N11_14 H11B_14 120.0 . . ?
H11A_14 N11_14 H11B_14 120.0 . . ?
C13_14 C12_14 C17_14 120.8(14) . . ?
C13_14 C12_14 C9_14 116.0(14) . . ?
C17_14 C12_14 C9_14 123.2(15) . . ?
C12_14 C13_14 C14_14 122.3(16) . . ?
C12_14 C13_14 H13_14 118.9 . . ?
C14_14 C13_14 H13_14 118.9 . . ?
C13_14 C14_14 C15_14 117.6(17) . . ?
C13_14 C14_14 H14_14 121.2 . . ?
C15_14 C14_14 H14_14 121.2 . . ?
C16_14 C15_14 C14_14 119.5(17) . . ?
C16_14 C15_14 H15_14 120.2 . . ?
C14_14 C15_14 H15_14 120.2 . . ?
C15_14 C16_14 C17_14 121.0(17) . . ?
C15_14 C16_14 H16_14 119.5 . . ?
C17_14 C16_14 H16_14 119.5 . . ?
C12_14 C17_14 C16_14 118.7(16) . . ?
C12_14 C17_14 H17_14 120.7 . . ?
C16_14 C17_14 H17_14 120.7 . . ?
O19_14 C18_14 N10_14 114.8(15) . . ?
O19_14 C18_14 C22_14 106.3(14) . . ?
N10_14 C18_14 C22_14 110.6(12) . . ?
O19_14 C18_14 H18_14 108.3 . . ?
N10_14 C18_14 H18_14 108.3 . . ?
C22_14 C18_14 H18_14 108.3 . . ?
C18_14 O19_14 C20_14 111.4(15) . . ?
C28_14 C20_14 O19_14 109(2) . . ?
C28_14 C20_14 C21_14 111.9(19) . . ?
O19_14 C20_14 C21_14 108.3(16) . . ?
C28_14 C20_14 H20_14 109.3 . . ?
O19_14 C20_14 H20_14 109.3 . . ?
C21_14 C20_14 H20_14 109.3 . . ?
O25_14 C21_14 C22_14 106.3(14) . . ?
O25_14 C21_14 C20_14 110.2(18) . . ?
C22_14 C21_14 C20_14 103.6(16) . . ?
O25_14 C21_14 H21_14 112.1 . . ?
C22_14 C21_14 H21_14 112.1 . . ?
C20_14 C21_14 H21_14 112.1 . . ?
O23_14 C22_14 C21_14 104.7(13) . . ?
O23_14 C22_14 C18_14 111.5(13) . . ?
C21_14 C22_14 C18_14 109.9(15) . . ?
O23_14 C22_14 H22_14 110.2 . . ?
C21_14 C22_14 H22_14 110.2 . . ?
C18_14 C22_14 H22_14 110.2 . . ?
C24_14 O23_14 C22_14 109.6(14) . . ?
O25_14 C24_14 O23_14 105.7(14) . . ?
O25_14 C24_14 C26_14 125(2) . . ?
O23_14 C24_14 C26_14 107(2) . . ?
O25_14 C24_14 C27_14 108.0(19) . . ?
O23_14 C24_14 C27_14 104.2(19) . . ?
C26_14 C24_14 C27_14 105(2) . . ?
C24_14 O25_14 C21_14 111.8(13) . . ?
C24_14 C26_14 H26A_14 109.5 . . ?
C24_14 C26_14 H26B_14 109.5 . . ?
H26A_14 C26_14 H26B_14 109.5 . . ?
C24_14 C26_14 H26C_14 109.5 . . ?
H26A_14 C26_14 H26C_14 109.5 . . ?
H26B_14 C26_14 H26C_14 109.5 . . ?
C24_14 C27_14 H27A_14 109.5 . . ?
C24_14 C27_14 H27B_14 109.5 . . ?
H27A_14 C27_14 H27B_14 109.5 . . ?
C24_14 C27_14 H27C_14 109.5 . . ?
H27A_14 C27_14 H27C_14 109.5 . . ?
H27B_14 C27_14 H27C_14 109.5 . . ?
O29_14 C28_14 C20_14 102(2) . . ?
O29_14 C28_14 H28A_14 111.3 . . ?
C20_14 C28_14 H28A_14 111.3 . . ?
O29_14 C28_14 H28B_14 111.3 . . ?
C20_14 C28_14 H28B_14 111.3 . . ?
H28A_14 C28_14 H28B_14 109.2 . . ?
O29_14 Si30_14 C32_14 121(2) . . ?
O29_14 Si30_14 C33_14 102.3(18) . . ?
C32_14 Si30_14 C33_14 114.8(18) . . ?
O29_14 Si30_14 C31_14 98.4(18) . . ?
C32_14 Si30_14 C31_14 111(2) . . ?
C33_14 Si30_14 C31_14 107.8(16) . . ?
C28_14 O29_14 Si30_14 121(2) . . ?
Si30_14 C31_14 H31D_14 109.5 . . ?
Si30_14 C31_14 H31E_14 109.5 . . ?
H31D_14 C31_14 H31E_14 109.5 . . ?
Si30_14 C31_14 H31F_14 109.5 . . ?
H31D_14 C31_14 H31F_14 109.5 . . ?
H31E_14 C31_14 H31F_14 109.5 . . ?
Si30_14 C32_14 H32D_14 109.5 . . ?
Si30_14 C32_14 H32E_14 109.5 . . ?
H32D_14 C32_14 H32E_14 109.5 . . ?
Si30_14 C32_14 H32F_14 109.5 . . ?
H32D_14 C32_14 H32F_14 109.5 . . ?
H32E_14 C32_14 H32F_14 109.5 . . ?
C36_14 C33_14 C35_14 110(3) . . ?
C36_14 C33_14 C34_14 101(3) . . ?
C35_14 C33_14 C34_14 115(3) . . ?
C36_14 C33_14 Si30_14 106.9(19) . . ?
C35_14 C33_14 Si30_14 106.9(19) . . ?
C34_14 C33_14 Si30_14 116.8(19) . . ?
C33_14 C34_14 H34D_14 109.5 . . ?
C33_14 C34_14 H34E_14 109.5 . . ?
H34D_14 C34_14 H34E_14 109.5 . . ?
C33_14 C34_14 H34F_14 109.5 . . ?
H34D_14 C34_14 H34F_14 109.5 . . ?
H34E_14 C34_14 H34F_14 109.5 . . ?
C33_14 C35_14 H35D_14 109.5 . . ?
C33_14 C35_14 H35E_14 109.5 . . ?
H35D_14 C35_14 H35E_14 109.5 . . ?
C33_14 C35_14 H35F_14 109.5 . . ?
H35D_14 C35_14 H35F_14 109.5 . . ?
H35E_14 C35_14 H35F_14 109.5 . . ?
C33_14 C36_14 H36D_14 109.5 . . ?
C33_14 C36_14 H36E_14 109.5 . . ?
H36D_14 C36_14 H36E_14 109.5 . . ?
C33_14 C36_14 H36F_14 109.5 . . ?
H36D_14 C36_14 H36F_14 109.5 . . ?
H36E_14 C36_14 H36F_14 109.5 . . ?
C2_15 O1_15 Sr2 132.4(9) . . ?
O1_15 C2_15 N3_15 119.3(12) . . ?
O1_15 C2_15 C7_15 127.9(12) . . ?
N3_15 C2_15 C7_15 112.8(12) . . ?
C4_15 N3_15 C2_15 124.5(13) . . ?
C4_15 N3_15 H3_15 117.8 . . ?
C2_15 N3_15 H3_15 117.8 . . ?
N5_15 C4_15 N3_15 124.1(13) . . ?
N5_15 C4_15 N11_15 119.5(13) . . ?
N3_15 C4_15 N11_15 116.4(13) . . ?
C4_15 N5_15 C6_15 111.4(12) . . ?
C7_15 C6_15 N5_15 128.5(12) . . ?
C7_15 C6_15 N10_15 106.5(11) . . ?
N5_15 C6_15 N10_15 124.4(12) . . ?
C6_15 C7_15 N8_15 111.6(11) . . ?
C6_15 C7_15 C2_15 118.6(12) . . ?
N8_15 C7_15 C2_15 129.7(12) . . ?
C9_15 N8_15 C7_15 105.5(11) . . ?
N8_15 C9_15 N10_15 110.9(11) . . ?
N8_15 C9_15 C12_15 124.1(12) . . ?
N10_15 C9_15 C12_15 125.0(12) . . ?
C6_15 N10_15 C9_15 105.2(10) . . ?
C6_15 N10_15 C18_15 131.7(12) . . ?
C9_15 N10_15 C18_15 122.8(12) . . ?
C4_15 N11_15 H11A_15 120.0 . . ?
C4_15 N11_15 H11B_15 120.0 . . ?
H11A_15 N11_15 H11B_15 120.0 . . ?
C13_15 C12_15 C17_15 119.2(13) . . ?
C13_15 C12_15 C9_15 118.4(13) . . ?
C17_15 C12_15 C9_15 122.4(14) . . ?
C12_15 C13_15 C14_15 121.4(14) . . ?
C12_15 C13_15 H13_15 119.3 . . ?
C14_15 C13_15 H13_15 119.3 . . ?
C13_15 C14_15 C15_15 118.5(16) . . ?
C13_15 C14_15 H14_15 120.7 . . ?
C15_15 C14_15 H14_15 120.7 . . ?
C16_15 C15_15 C14_15 119.1(16) . . ?
C16_15 C15_15 H15_15 120.4 . . ?
C14_15 C15_15 H15_15 120.4 . . ?
C15_15 C16_15 C17_15 121.9(16) . . ?
C15_15 C16_15 H16_15 119.0 . . ?
C17_15 C16_15 H16_15 119.0 . . ?
C16_15 C17_15 C12_15 119.8(16) . . ?
C16_15 C17_15 H17_15 120.1 . . ?
C12_15 C17_15 H17_15 120.1 . . ?
O19_15 C18_15 N10_15 110.6(14) . . ?
O19_15 C18_15 C22_15 106.6(14) . . ?
N10_15 C18_15 C22_15 112.6(13) . . ?
O19_15 C18_15 H18_15 109.0 . . ?
N10_15 C18_15 H18_15 109.0 . . ?
C22_15 C18_15 H18_15 109.0 . . ?
C18_15 O19_15 C20_15 113.4(15) . . ?
O19_15 C20_15 C28_15 109.5(18) . . ?
O19_15 C20_15 C21_15 106.9(16) . . ?
C28_15 C20_15 C21_15 111.9(18) . . ?
O19_15 C20_15 H20_15 109.5 . . ?
C28_15 C20_15 H20_15 109.5 . . ?
C21_15 C20_15 H20_15 109.5 . . ?
O25_15 C21_15 C22_15 103.0(15) . . ?
O25_15 C21_15 C20_15 117(2) . . ?
C22_15 C21_15 C20_15 104.9(15) . . ?
O25_15 C21_15 H21_15 110.4 . . ?
C22_15 C21_15 H21_15 110.4 . . ?
C20_15 C21_15 H21_15 110.4 . . ?
O23_15 C22_15 C21_15 105.2(13) . . ?
O23_15 C22_15 C18_15 113.2(15) . . ?
C21_15 C22_15 C18_15 105.6(15) . . ?
O23_15 C22_15 H22_15 110.9 . . ?
C21_15 C22_15 H22_15 110.9 . . ?
C18_15 C22_15 H22_15 110.9 . . ?
C22_15 O23_15 C24_15 111.6(15) . . ?
O25_15 C24_15 O23_15 102.6(15) . . ?
O25_15 C24_15 C27_15 112(2) . . ?
O23_15 C24_15 C27_15 109.3(19) . . ?
O25_15 C24_15 C26_15 112(2) . . ?
O23_15 C24_15 C26_15 105.8(19) . . ?
C27_15 C24_15 C26_15 114(2) . . ?
C24_15 O25_15 C21_15 113.5(15) . . ?
C24_15 C26_15 H26A_15 109.5 . . ?
C24_15 C26_15 H26B_15 109.5 . . ?
H26A_15 C26_15 H26B_15 109.5 . . ?
C24_15 C26_15 H26C_15 109.5 . . ?
H26A_15 C26_15 H26C_15 109.5 . . ?
H26B_15 C26_15 H26C_15 109.5 . . ?
C24_15 C27_15 H27A_15 109.5 . . ?
C24_15 C27_15 H27B_15 109.5 . . ?
H27A_15 C27_15 H27B_15 109.5 . . ?
C24_15 C27_15 H27C_15 109.5 . . ?
H27A_15 C27_15 H27C_15 109.5 . . ?
H27B_15 C27_15 H27C_15 109.5 . . ?
O29_15 C28_15 C20_15 108(2) . . ?
O29_15 C28_15 H28A_15 110.1 . . ?
C20_15 C28_15 H28A_15 110.1 . . ?
O29_15 C28_15 H28B_15 110.1 . . ?
C20_15 C28_15 H28B_15 110.1 . . ?
H28A_15 C28_15 H28B_15 108.5 . . ?
C28_15 O29_15 Si30_15 125.9(16) . . ?
O29_15 Si30_15 C33_15 101.9(13) . . ?
O29_15 Si30_15 C31_15 107.1(17) . . ?
C33_15 Si30_15 C31_15 111.5(14) . . ?
O29_15 Si30_15 C32_15 110.5(15) . . ?
C33_15 Si30_15 C32_15 112.7(15) . . ?
C31_15 Si30_15 C32_15 112.5(16) . . ?
Si30_15 C31_15 H31A_15 109.5 . . ?
Si30_15 C31_15 H31B_15 109.5 . . ?
H31A_15 C31_15 H31B_15 109.5 . . ?
Si30_15 C31_15 H31C_15 109.5 . . ?
H31A_15 C31_15 H31C_15 109.5 . . ?
H31B_15 C31_15 H31C_15 109.5 . . ?
Si30_15 C32_15 H32A_15 109.5 . . ?
Si30_15 C32_15 H32B_15 109.5 . . ?
H32A_15 C32_15 H32B_15 109.5 . . ?
Si30_15 C32_15 H32C_15 109.5 . . ?
H32A_15 C32_15 H32C_15 109.5 . . ?
H32B_15 C32_15 H32C_15 109.5 . . ?
C35_15 C33_15 C34_15 114(2) . . ?
C35_15 C33_15 C36_15 106(2) . . ?
C34_15 C33_15 C36_15 107(2) . . ?
C35_15 C33_15 Si30_15 111.0(16) . . ?
C34_15 C33_15 Si30_15 112.6(16) . . ?
C36_15 C33_15 Si30_15 105.0(17) . . ?
C33_15 C34_15 H34A_15 109.5 . . ?
C33_15 C34_15 H34B_15 109.5 . . ?
H34A_15 C34_15 H34B_15 109.5 . . ?
C33_15 C34_15 H34C_15 109.5 . . ?
H34A_15 C34_15 H34C_15 109.5 . . ?
H34B_15 C34_15 H34C_15 109.5 . . ?
C33_15 C35_15 H35A_15 109.5 . . ?
C33_15 C35_15 H35B_15 109.5 . . ?
H35A_15 C35_15 H35B_15 109.5 . . ?
C33_15 C35_15 H35C_15 109.5 . . ?
H35A_15 C35_15 H35C_15 109.5 . . ?
H35B_15 C35_15 H35C_15 109.5 . . ?
C33_15 C36_15 H36A_15 109.5 . . ?
C33_15 C36_15 H36B_15 109.5 . . ?
H36A_15 C36_15 H36B_15 109.5 . . ?
C33_15 C36_15 H36C_15 109.5 . . ?
H36A_15 C36_15 H36C_15 109.5 . . ?
H36B_15 C36_15 H36C_15 109.5 . . ?
C2_16 O1_16 Sr2 131.4(9) . . ?
O1_16 C2_16 N3_16 119.9(12) . . ?
O1_16 C2_16 C7_16 127.3(12) . . ?
N3_16 C2_16 C7_16 112.7(11) . . ?
C4_16 N3_16 C2_16 123.2(11) . . ?
C4_16 N3_16 H3_16 118.4 . . ?
C2_16 N3_16 H3_16 118.4 . . ?
N5_16 C4_16 N11_16 117.0(11) . . ?
N5_16 C4_16 N3_16 125.7(12) . . ?
N11_16 C4_16 N3_16 117.3(12) . . ?
C4_16 N5_16 C6_16 111.2(11) . . ?
N5_16 C6_16 N10_16 125.5(11) . . ?
N5_16 C6_16 C7_16 128.1(12) . . ?
N10_16 C6_16 C7_16 106.4(10) . . ?
N8_16 C7_16 C6_16 110.4(11) . . ?
N8_16 C7_16 C2_16 130.7(12) . . ?
C6_16 C7_16 C2_16 118.7(12) . . ?
C9_16 N8_16 C7_16 105.4(11) . . ?
N8_16 C9_16 N10_16 112.9(11) . . ?
N8_16 C9_16 C12_16 122.8(12) . . ?
N10_16 C9_16 C12_16 124.0(12) . . ?
C6_16 N10_16 C9_16 104.9(10) . . ?
C6_16 N10_16 C18_16 129.0(11) . . ?
C9_16 N10_16 C18_16 126.0(11) . . ?
C4_16 N11_16 H11A_16 120.0 . . ?
C4_16 N11_16 H11B_16 120.0 . . ?
H11A_16 N11_16 H11B_16 120.0 . . ?
C17_16 C12_16 C13_16 121.0(15) . . ?
C17_16 C12_16 C9_16 121.2(15) . . ?
C13_16 C12_16 C9_16 117.7(14) . . ?
C12_16 C13_16 C14_16 120.8(16) . . ?
C12_16 C13_16 H13_16 119.6 . . ?
C14_16 C13_16 H13_16 119.6 . . ?
C15_16 C14_16 C13_16 118.1(18) . . ?
C15_16 C14_16 H14_16 121.0 . . ?
C13_16 C14_16 H14_16 120.9 . . ?
C16_16 C15_16 C14_16 119.7(19) . . ?
C16_16 C15_16 H15_16 120.1 . . ?
C14_16 C15_16 H15_16 120.1 . . ?
C15_16 C16_16 C17_16 119.4(19) . . ?
C15_16 C16_16 H16_16 120.3 . . ?
C17_16 C16_16 H16_16 120.3 . . ?
C12_16 C17_16 C16_16 119.3(17) . . ?
C12_16 C17_16 H17_16 120.3 . . ?
C16_16 C17_16 H17_16 120.3 . . ?
O19_16 C18_16 N10_16 108.9(13) . . ?
O19_16 C18_16 C22_16 103.4(11) . . ?
N10_16 C18_16 C22_16 113.8(11) . . ?
O19_16 C18_16 H18_16 110.2 . . ?
N10_16 C18_16 H18_16 110.2 . . ?
C22_16 C18_16 H18_16 110.2 . . ?
C18_16 O19_16 C20_16 113.4(11) . . ?
O19_16 C20_16 C28_16 111.0(13) . . ?
O19_16 C20_16 C21_16 105.7(12) . . ?
C28_16 C20_16 C21_16 112.7(13) . . ?
O19_16 C20_16 H20_16 109.1 . . ?
C28_16 C20_16 H20_16 109.1 . . ?
C21_16 C20_16 H20_16 109.1 . . ?
O25_16 C21_16 C20_16 109.8(12) . . ?
O25_16 C21_16 C22_16 104.4(11) . . ?
C20_16 C21_16 C22_16 105.1(11) . . ?
O25_16 C21_16 H21_16 112.4 . . ?
C20_16 C21_16 H21_16 112.4 . . ?
C22_16 C21_16 H21_16 112.4 . . ?
O23_16 C22_16 C21_16 105.6(10) . . ?
O23_16 C22_16 C18_16 106.6(11) . . ?
C21_16 C22_16 C18_16 106.7(12) . . ?
O23_16 C22_16 H22_16 112.5 . . ?
C21_16 C22_16 H22_16 112.5 . . ?
C18_16 C22_16 H22_16 112.5 . . ?
C22_16 O23_16 C24_16 103.8(10) . . ?
O25_16 C24_16 O23_16 106.1(12) . . ?
O25_16 C24_16 C27_16 108.5(14) . . ?
O23_16 C24_16 C27_16 109.2(12) . . ?
O25_16 C24_16 C26_16 107.7(12) . . ?
O23_16 C24_16 C26_16 109.8(12) . . ?
C27_16 C24_16 C26_16 115.1(14) . . ?
C21_16 O25_16 C24_16 108.0(11) . . ?
C24_16 C26_16 H26A_16 109.5 . . ?
C24_16 C26_16 H26B_16 109.5 . . ?
H26A_16 C26_16 H26B_16 109.5 . . ?
C24_16 C26_16 H26C_16 109.5 . . ?
H26A_16 C26_16 H26C_16 109.5 . . ?
H26B_16 C26_16 H26C_16 109.5 . . ?
C24_16 C27_16 H27A_16 109.5 . . ?
C24_16 C27_16 H27B_16 109.5 . . ?
H27A_16 C27_16 H27B_16 109.5 . . ?
C24_16 C27_16 H27C_16 109.5 . . ?
H27A_16 C27_16 H27C_16 109.5 . . ?
H27B_16 C27_16 H27C_16 109.5 . . ?
O29_16 C28_16 C20_16 106.2(15) . . ?
O29_16 C28_16 H28A_16 110.5 . . ?
C20_16 C28_16 H28A_16 110.5 . . ?
O29_16 C28_16 H28B_16 110.5 . . ?
C20_16 C28_16 H28B_16 110.5 . . ?
H28A_16 C28_16 H28B_16 108.7 . . ?
O29_16 Si30_16 C33_16 110.2(14) . . ?
O29_16 Si30_16 C32_16 110.0(12) . . ?
C33_16 Si30_16 C32_16 115.9(14) . . ?
O29_16 Si30_16 C31_16 105.6(15) . . ?
C33_16 Si30_16 C31_16 109.3(14) . . ?
C32_16 Si30_16 C31_16 105.1(17) . . ?
C28_16 O29_16 Si30_16 127.0(14) . . ?
Si30_16 C31_16 H31A_16 109.5 . . ?
Si30_16 C31_16 H31B_16 109.5 . . ?
H31A_16 C31_16 H31B_16 109.5 . . ?
Si30_16 C31_16 H31C_16 109.5 . . ?
H31A_16 C31_16 H31C_16 109.5 . . ?
H31B_16 C31_16 H31C_16 109.5 . . ?
Si30_16 C32_16 H32A_16 109.5 . . ?
Si30_16 C32_16 H32B_16 109.5 . . ?
H32A_16 C32_16 H32B_16 109.5 . . ?
Si30_16 C32_16 H32C_16 109.5 . . ?
H32A_16 C32_16 H32C_16 109.5 . . ?
H32B_16 C32_16 H32C_16 109.5 . . ?
C36_16 C33_16 C34_16 114(2) . . ?
C36_16 C33_16 C35_16 106(2) . . ?
C34_16 C33_16 C35_16 114(2) . . ?
C36_16 C33_16 Si30_16 107.5(16) . . ?
C34_16 C33_16 Si30_16 110.3(15) . . ?
C35_16 C33_16 Si30_16 103.9(15) . . ?
C33_16 C34_16 H34A_16 109.5 . . ?
C33_16 C34_16 H34B_16 109.5 . . ?
H34A_16 C34_16 H34B_16 109.5 . . ?
C33_16 C34_16 H34C_16 109.5 . . ?
H34A_16 C34_16 H34C_16 109.5 . . ?
H34B_16 C34_16 H34C_16 109.5 . . ?
C33_16 C35_16 H35A_16 109.5 . . ?
C33_16 C35_16 H35B_16 109.5 . . ?
H35A_16 C35_16 H35B_16 109.5 . . ?
C33_16 C35_16 H35C_16 109.5 . . ?
H35A_16 C35_16 H35C_16 109.5 . . ?
H35B_16 C35_16 H35C_16 109.5 . . ?
C33_16 C36_16 H36A_16 109.5 . . ?
C33_16 C36_16 H36B_16 109.5 . . ?
H36A_16 C36_16 H36B_16 109.5 . . ?
C33_16 C36_16 H36C_16 109.5 . . ?
H36A_16 C36_16 H36C_16 109.5 . . ?
H36B_16 C36_16 H36C_16 109.5 . . ?
O41_21 C42_21 C43_21 124.7(14) . . ?
O41_21 C42_21 C47_21 123.8(13) . . ?
C43_21 C42_21 C47_21 111.3(12) . . ?
C44_21 C43_21 N51_21 116.2(15) . . ?
C44_21 C43_21 C42_21 124.0(15) . . ?
N51_21 C43_21 C42_21 119.7(14) . . ?
C43_21 C44_21 C45_21 120.0(16) . . ?
C43_21 C44_21 H44_21 120.0 . . ?
C45_21 C44_21 H44_21 120.0 . . ?
C44_21 C45_21 C46_21 121.5(14) . . ?
C44_21 C45_21 N54_21 120.8(15) . . ?
C46_21 C45_21 N54_21 117.6(15) . . ?
C47_21 C46_21 C45_21 118.4(15) . . ?
C47_21 C46_21 H46_21 120.8 . . ?
C45_21 C46_21 H46_21 120.8 . . ?
C46_21 C47_21 N48_21 117.3(13) . . ?
C46_21 C47_21 C42_21 124.5(14) . . ?
N48_21 C47_21 C42_21 118.2(11) . . ?
O49_21 N48_21 O50_21 124.8(16) . . ?
O49_21 N48_21 C47_21 116.4(16) . . ?
O50_21 N48_21 C47_21 118.8(15) . . ?
O52_21 N51_21 O53_21 114(2) . . ?
O52_21 N51_21 C43_21 122.6(18) . . ?
O53_21 N51_21 C43_21 122.9(18) . . ?
O56_21 N54_21 O55_21 122.7(15) . . ?
O56_21 N54_21 C45_21 119.2(15) . . ?
O55_21 N54_21 C45_21 117.4(16) . . ?
O41_22 C42_22 C43_22 123.7(17) . . ?
O41_22 C42_22 C47_22 124.1(16) . . ?
C43_22 C42_22 C47_22 112.0(15) . . ?
C44_22 C43_22 C42_22 123.9(16) . . ?
C44_22 C43_22 N51_22 117.3(16) . . ?
C42_22 C43_22 N51_22 118.8(16) . . ?
C45_22 C44_22 C43_22 117.4(18) . . ?
C45_22 C44_22 H44_22 121.3 . . ?
C43_22 C44_22 H44_22 121.3 . . ?
C44_22 C45_22 N54_22 118.6(17) . . ?
C44_22 C45_22 C46_22 126.1(17) . . ?
N54_22 C45_22 C46_22 115.2(16) . . ?
C47_22 C46_22 C45_22 113.8(17) . . ?
C47_22 C46_22 H46_22 123.1 . . ?
C45_22 C46_22 H46_22 123.1 . . ?
C46_22 C47_22 N48_22 116.8(15) . . ?
C46_22 C47_22 C42_22 126.5(15) . . ?
N48_22 C47_22 C42_22 116.6(14) . . ?
O50_22 N48_22 O49_22 124(2) . . ?
O50_22 N48_22 C47_22 121(2) . . ?
O49_22 N48_22 C47_22 115(2) . . ?
O52_22 N51_22 O53_22 123(2) . . ?
O52_22 N51_22 C43_22 119.7(19) . . ?
O53_22 N51_22 C43_22 117.4(18) . . ?
O55_22 N54_22 O56_22 122.2(17) . . ?
O55_22 N54_22 C45_22 119.7(19) . . ?
O56_22 N54_22 C45_22 118.1(16) . . ?
O41_23 C42_23 C47_23 126.7(14) . . ?
O41_23 C42_23 C43_23 121.5(14) . . ?
C47_23 C42_23 C43_23 111.7(12) . . ?
C44_23 C43_23 N51_23 119.7(14) . . ?
C44_23 C43_23 C42_23 122.2(14) . . ?
N51_23 C43_23 C42_23 118.0(13) . . ?
C43_23 C44_23 C45_23 120.0(15) . . ?
C43_23 C44_23 H44_23 120.0 . . ?
C45_23 C44_23 H44_23 120.0 . . ?
C46_23 C45_23 C44_23 121.2(13) . . ?
C46_23 C45_23 N54_23 120.9(13) . . ?
C44_23 C45_23 N54_23 117.8(14) . . ?
C45_23 C46_23 C47_23 117.7(15) . . ?
C45_23 C46_23 H46_23 121.1 . . ?
C47_23 C46_23 H46_23 121.1 . . ?
C46_23 C47_23 C42_23 125.4(14) . . ?
C46_23 C47_23 N48_23 115.0(13) . . ?
C42_23 C47_23 N48_23 119.2(12) . . ?
O49_23 N48_23 O50_23 124.2(14) . . ?
O49_23 N48_23 C47_23 118.5(13) . . ?
O50_23 N48_23 C47_23 117.2(12) . . ?
O52_23 N51_23 O53_23 117.1(17) . . ?
O52_23 N51_23 C43_23 123.1(18) . . ?
O53_23 N51_23 C43_23 119.7(16) . . ?
O56_23 N54_23 O55_23 122.6(13) . . ?
O56_23 N54_23 C45_23 118.4(13) . . ?
O55_23 N54_23 C45_23 119.0(13) . . ?
O41_24 C42_24 C43_24 125.3(13) . . ?
O41_24 C42_24 C47_24 123.8(12) . . ?
C43_24 C42_24 C47_24 110.7(12) . . ?
C44_24 C43_24 N51_24 116.7(13) . . ?
C44_24 C43_24 C42_24 124.5(14) . . ?
N51_24 C43_24 C42_24 118.6(12) . . ?
C43_24 C44_24 C45_24 118.2(15) . . ?
C43_24 C44_24 H44_24 120.9 . . ?
C45_24 C44_24 H44_24 120.9 . . ?
C46_24 C45_24 C44_24 122.4(14) . . ?
C46_24 C45_24 N54_24 118.6(16) . . ?
C44_24 C45_24 N54_24 118.9(15) . . ?
C47_24 C46_24 C45_24 116.0(16) . . ?
C47_24 C46_24 H46_24 122.0 . . ?
C45_24 C46_24 H46_24 122.0 . . ?
C46_24 C47_24 C42_24 127.9(14) . . ?
C46_24 C47_24 N48_24 113.0(13) . . ?
C42_24 C47_24 N48_24 119.1(11) . . ?
O50_24 N48_24 O49_24 123.1(13) . . ?
O50_24 N48_24 C47_24 117.2(13) . . ?
O49_24 N48_24 C47_24 119.7(13) . . ?
O52_24 N51_24 O53_24 118.1(16) . . ?
O52_24 N51_24 C43_24 121.5(14) . . ?
O53_24 N51_24 C43_24 120.4(16) . . ?
O55_24 N54_24 O56_24 122.9(16) . . ?
O55_24 N54_24 C45_24 119.4(18) . . ?
O56_24 N54_24 C45_24 117.3(16) . . ?
C61_31 C62_31 C63_31 112.3(17) . . ?
C64_31 C63_31 C62_31 114.5(16) . . ?
C63_31 C64_31 C65_31 113.8(14) . . ?
C66_31 C65_31 C64_31 113.4(16) . . ?
C63_32 C62_32 C61_32 120(4) . . ?
C62_32 C63_32 C64_32 122(4) . . ?
C65_32 C64_32 C63_32 121(4) . . ?
C64_32 C65_32 C66_32 116(4) . . ?
C61_33 C62_33 C63_33 113(3) . . ?
C64_33 C63_33 C62_33 103(3) . . ?
C65_33 C64_33 C63_33 121(4) . . ?
C64_33 C65_33 C66_33 107(4) . . ?
C61_34 C62_34 C63_34 133(4) . . ?
C64_34 C63_34 C62_34 122(4) . . ?
C63_34 C64_34 C65_34 121(3) . . ?
C64_34 C65_34 C66_34 112(3) . . ?
C66_35^a C65_35^a C64_35^a 115(4) . . ?
C63_35^a C64_35^a C65_35^a 116(4) . . ?
C64_35^a C63_35^a C62_35^a 115(3) . . ?
C63_35^a C62_35^a C61_35^a 110(3) . . ?
C64_36 C65_36 C66_36 131(4) . . ?
C65_36 C64_36 C63_36 112(4) . . ?
C64_36 C63_36 C62_36 120(4) . . ?
C63_36 C62_36 C61_36 113(4) . . ?
C66_37 C65_37 C64_37 118(4) . . ?
C63_37 C64_37 C65_37 113(4) . . ?
C64_37 C63_37 C62_37 121(5) . . ?
C63_37 C62_37 C61_37 104(4) . . ?
C66_39 C65_39 C64_39 126(5) . . ?
C65_39 C64_39 C63_39 112(4) . . ?
C62_39 C63_39 C64_39 119(4) . . ?
C63_39 C62_39 C61_39 113(4) . . ?
C64_41 C65_41 C66_41 104(4) . . ?
C63_41 C64_41 C65_41 119(4) . . ?
C64_41 C63_41 C62_41 108(4) . . ?
C61_41 C62_41 C63_41 115(4) . . ?
C64_42^b C65_42^b C66_42^b 112(4) . . ?
C63_42^b C64_42^b C65_42^b 118(4) . . ?
C64_42^b C63_42^b C62_42^b 112(4) . . ?
C61_42^b C62_42^b C63_42^b 114(4) . . ?
N_51 C1_51 C2_51 156(5) . . ?
N_52 C1_52 C2_52 160(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 O1_1 C2_1 C7_1 -149.1(12) . . . . ?
Sr1 O1_1 C2_1 N3_1 31(2) . . . . ?
O1_1 C2_1 N3_1 C4_1 176.0(15) . . . . ?
C7_1 C2_1 N3_1 C4_1 -4(2) . . . . ?
C2_1 N3_1 C4_1 N5_1 0(3) . . . . ?
C2_1 N3_1 C4_1 N11_1 177.8(15) . . . . ?
N11_1 C4_1 N5_1 C6_1 -176.6(17) . . . . ?
N3_1 C4_1 N5_1 C6_1 1(2) . . . . ?
C4_1 N5_1 C6_1 C7_1 2(2) . . . . ?
C4_1 N5_1 C6_1 N10_1 -179.2(16) . . . . ?
N5_1 C6_1 C7_1 C2_1 -7(3) . . . . ?
N10_1 C6_1 C7_1 C2_1 174.6(14) . . . . ?
N5_1 C6_1 C7_1 N8_1 -179.9(15) . . . . ?
N10_1 C6_1 C7_1 N8_1 1.5(17) . . . . ?
O1_1 C2_1 C7_1 C6_1 -173.2(15) . . . . ?
N3_1 C2_1 C7_1 C6_1 7(2) . . . . ?
O1_1 C2_1 C7_1 N8_1 -2(3) . . . . ?
N3_1 C2_1 C7_1 N8_1 178.4(14) . . . . ?
C6_1 C7_1 N8_1 C9_1 0.7(17) . . . . ?
C2_1 C7_1 N8_1 C9_1 -171.5(16) . . . . ?
C7_1 N8_1 C9_1 N10_1 -2.6(16) . . . . ?
C7_1 N8_1 C9_1 C12_1 -179.1(13) . . . . ?
N5_1 C6_1 N10_1 C9_1 178.4(15) . . . . ?
C7_1 C6_1 N10_1 C9_1 -3.0(16) . . . . ?
N5_1 C6_1 N10_1 C18_1 7(2) . . . . ?
C7_1 C6_1 N10_1 C18_1 -174.9(14) . . . . ?
N8_1 C9_1 N10_1 C6_1 3.6(16) . . . . ?
C12_1 C9_1 N10_1 C6_1 180.0(14) . . . . ?
N8_1 C9_1 N10_1 C18_1 175.7(13) . . . . ?
C12_1 C9_1 N10_1 C18_1 -8(2) . . . . ?
N8_1 C9_1 C12_1 C13_1 36.3(19) . . . . ?
N10_1 C9_1 C12_1 C13_1 -139.6(13) . . . . ?
N8_1 C9_1 C12_1 C17_1 -138.0(15) . . . . ?
N10_1 C9_1 C12_1 C17_1 46(2) . . . . ?
C17_1 C12_1 C13_1 C14_1 -0.3(13) . . . . ?
C9_1 C12_1 C13_1 C14_1 -174.7(13) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.9(13) . . . . ?
C13_1 C14_1 C15_1 C16_1 1(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 -4(3) . . . . ?
C15_1 C16_1 C17_1 C12_1 4(3) . . . . ?
C13_1 C12_1 C17_1 C16_1 -2(2) . . . . ?
C9_1 C12_1 C17_1 C16_1 172.0(15) . . . . ?
C6_1 N10_1 C18_1 O19_1 80.8(18) . . . . ?
C9_1 N10_1 C18_1 O19_1 -89.6(16) . . . . ?
C6_1 N10_1 C18_1 C22_1 -38(2) . . . . ?
C9_1 N10_1 C18_1 C22_1 151.9(13) . . . . ?
N10_1 C18_1 O19_1 C20_1 -107.5(13) . . . . ?
C22_1 C18_1 O19_1 C20_1 16.1(15) . . . . ?
C18_1 O19_1 C20_1 C21_1 -9.0(16) . . . . ?
C18_1 O19_1 C20_1 C28_1 112.5(14) . . . . ?
O19_1 C20_1 C21_1 O25_1 -118.2(14) . . . . ?
C28_1 C20_1 C21_1 O25_1 121.6(15) . . . . ?
O19_1 C20_1 C21_1 C22_1 -2.3(16) . . . . ?
C28_1 C20_1 C21_1 C22_1 -122.6(14) . . . . ?
O25_1 C21_1 C22_1 O23_1 19.9(17) . . . . ?
C20_1 C21_1 C22_1 O23_1 -100.9(14) . . . . ?
O25_1 C21_1 C22_1 C18_1 132.0(12) . . . . ?
C20_1 C21_1 C22_1 C18_1 11.2(15) . . . . ?
O19_1 C18_1 C22_1 O23_1 92.6(13) . . . . ?
N10_1 C18_1 C22_1 O23_1 -146.1(12) . . . . ?
O19_1 C18_1 C22_1 C21_1 -16.2(14) . . . . ?
N10_1 C18_1 C22_1 C21_1 105.1(14) . . . . ?
C21_1 C22_1 O23_1 C24_1 -33.4(16) . . . . ?
C18_1 C22_1 O23_1 C24_1 -143.5(12) . . . . ?
C22_1 O23_1 C24_1 O25_1 34.6(16) . . . . ?
C22_1 O23_1 C24_1 C26_1 150.6(15) . . . . ?
C22_1 O23_1 C24_1 C27_1 -82.5(17) . . . . ?
O23_1 C24_1 O25_1 C21_1 -20.8(16) . . . . ?
C26_1 C24_1 O25_1 C21_1 -134.4(15) . . . . ?
C27_1 C24_1 O25_1 C21_1 98.5(15) . . . . ?
C20_1 C21_1 O25_1 C24_1 117.6(14) . . . . ?
C22_1 C21_1 O25_1 C24_1 0.8(17) . . . . ?
O19_1 C20_1 C28_1 O29_1 68.7(17) . . . . ?
C21_1 C20_1 C28_1 O29_1 -174.0(12) . . . . ?
C20_1 C28_1 O29_1 Si30_1 -93.5(15) . . . . ?
C28_1 O29_1 Si30_1 C32_1 105.0(14) . . . . ?
C28_1 O29_1 Si30_1 C31_1 -17.5(15) . . . . ?
C28_1 O29_1 Si30_1 C33_1 -136.8(14) . . . . ?
O29_1 Si30_1 C33_1 C36_1 179.5(12) . . . . ?
C32_1 Si30_1 C33_1 C36_1 -63.9(14) . . . . ?
C31_1 Si30_1 C33_1 C36_1 62.3(14) . . . . ?
O29_1 Si30_1 C33_1 C35_1 -58.7(14) . . . . ?
C32_1 Si30_1 C33_1 C35_1 57.9(14) . . . . ?
C31_1 Si30_1 C33_1 C35_1 -175.9(12) . . . . ?
O29_1 Si30_1 C33_1 C34_1 60.1(13) . . . . ?
C32_1 Si30_1 C33_1 C34_1 176.7(11) . . . . ?
C31_1 Si30_1 C33_1 C34_1 -57.1(13) . . . . ?
Sr1 O1_2 C2_2 N3_2 38.4(16) . . . . ?
Sr1 O1_2 C2_2 C7_2 -139.4(11) . . . . ?
O1_2 C2_2 N3_2 C4_2 178.3(12) . . . . ?
C7_2 C2_2 N3_2 C4_2 -3.6(18) . . . . ?
C2_2 N3_2 C4_2 N5_2 2(2) . . . . ?
C2_2 N3_2 C4_2 N11_2 178.2(13) . . . . ?
N11_2 C4_2 N5_2 C6_2 -178.9(13) . . . . ?
N3_2 C4_2 N5_2 C6_2 -3(2) . . . . ?
C4_2 N5_2 C6_2 C7_2 6(2) . . . . ?
C4_2 N5_2 C6_2 N10_2 -177.3(13) . . . . ?
N5_2 C6_2 C7_2 N8_2 180.0(13) . . . . ?
N10_2 C6_2 C7_2 N8_2 2.7(15) . . . . ?
N5_2 C6_2 C7_2 C2_2 -8(2) . . . . ?
N10_2 C6_2 C7_2 C2_2 174.6(12) . . . . ?
O1_2 C2_2 C7_2 C6_2 -175.9(13) . . . . ?
N3_2 C2_2 C7_2 C6_2 6.2(18) . . . . ?
O1_2 C2_2 C7_2 N8_2 -6(2) . . . . ?
N3_2 C2_2 C7_2 N8_2 176.2(13) . . . . ?
C6_2 C7_2 N8_2 C9_2 -2.0(15) . . . . ?
C2_2 C7_2 N8_2 C9_2 -172.9(14) . . . . ?
C7_2 N8_2 C9_2 N10_2 0.5(15) . . . . ?
C7_2 N8_2 C9_2 C12_2 -179.7(13) . . . . ?
N5_2 C6_2 N10_2 C9_2 -179.5(13) . . . . ?
C7_2 C6_2 N10_2 C9_2 -2.3(15) . . . . ?
N5_2 C6_2 N10_2 C18_2 10(2) . . . . ?
C7_2 C6_2 N10_2 C18_2 -172.6(12) . . . . ?
N8_2 C9_2 N10_2 C6_2 1.1(16) . . . . ?
C12_2 C9_2 N10_2 C6_2 -178.7(13) . . . . ?
N8_2 C9_2 N10_2 C18_2 171.5(12) . . . . ?
C12_2 C9_2 N10_2 C18_2 -8(2) . . . . ?
N8_2 C9_2 C12_2 C13_2 42.0(18) . . . . ?
N10_2 C9_2 C12_2 C13_2 -138.3(12) . . . . ?
N8_2 C9_2 C12_2 C17_2 -133.3(14) . . . . ?
N10_2 C9_2 C12_2 C17_2 46.4(19) . . . . ?
C17_2 C12_2 C13_2 C14_2 -1.0(12) . . . . ?
C9_2 C12_2 C13_2 C14_2 -176.2(12) . . . . ?
C12_2 C13_2 C14_2 C15_2 1.3(12) . . . . ?
C13_2 C14_2 C15_2 C16_2 -2.9(19) . . . . ?
C14_2 C15_2 C16_2 C17_2 4(2) . . . . ?
C13_2 C12_2 C17_2 C16_2 2.2(17) . . . . ?
C9_2 C12_2 C17_2 C16_2 177.3(12) . . . . ?
C15_2 C16_2 C17_2 C12_2 -4(2) . . . . ?
C6_2 N10_2 C18_2 O19_2 86.1(15) . . . . ?
C9_2 N10_2 C18_2 O19_2 -82.2(16) . . . . ?
C6_2 N10_2 C18_2 C22_2 -37.6(18) . . . . ?
C9_2 N10_2 C18_2 C22_2 154.1(13) . . . . ?
N10_2 C18_2 O19_2 C20_2 -104.5(11) . . . . ?
C22_2 C18_2 O19_2 C20_2 21.6(14) . . . . ?
C18_2 O19_2 C20_2 C21_2 -18.1(14) . . . . ?
C18_2 O19_2 C20_2 C28_2 102.5(13) . . . . ?
O19_2 C20_2 C21_2 O25_2 -103.4(12) . . . . ?
C28_2 C20_2 C21_2 O25_2 135.5(12) . . . . ?
O19_2 C20_2 C21_2 C22_2 7.4(15) . . . . ?
C28_2 C20_2 C21_2 C22_2 -113.7(13) . . . . ?
O25_2 C21_2 C22_2 O23_2 5.9(14) . . . . ?
C20_2 C21_2 C22_2 O23_2 -107.7(12) . . . . ?
O25_2 C21_2 C22_2 C18_2 118.3(11) . . . . ?
C20_2 C21_2 C22_2 C18_2 4.7(14) . . . . ?
O19_2 C18_2 C22_2 O23_2 93.5(13) . . . . ?
N10_2 C18_2 C22_2 O23_2 -141.9(11) . . . . ?
O19_2 C18_2 C22_2 C21_2 -15.9(13) . . . . ?
N10_2 C18_2 C22_2 C21_2 108.7(12) . . . . ?
C21_2 C22_2 O23_2 C24_2 -28.1(14) . . . . ?
C18_2 C22_2 O23_2 C24_2 -136.6(11) . . . . ?
C22_2 O23_2 C24_2 O25_2 40.2(14) . . . . ?
C22_2 O23_2 C24_2 C26_2 -78.5(15) . . . . ?
C22_2 O23_2 C24_2 C27_2 153.8(14) . . . . ?
O23_2 C24_2 O25_2 C21_2 -35.5(14) . . . . ?
C26_2 C24_2 O25_2 C21_2 84.3(14) . . . . ?
C27_2 C24_2 O25_2 C21_2 -149.6(12) . . . . ?
C20_2 C21_2 O25_2 C24_2 131.6(11) . . . . ?
C22_2 C21_2 O25_2 C24_2 18.4(14) . . . . ?
O19_2 C20_2 C28_2 O29_2 60.7(16) . . . . ?
C21_2 C20_2 C28_2 O29_2 179.6(11) . . . . ?
C20_2 C28_2 O29_2 Si30_2 -149.0(10) . . . . ?
C28_2 O29_2 Si30_2 C31_2 -120.9(13) . . . . ?
C28_2 O29_2 Si30_2 C32_2 0.4(14) . . . . ?
C28_2 O29_2 Si30_2 C33_2 121.8(12) . . . . ?
O29_2 Si30_2 C33_2 C35_2 -63.0(11) . . . . ?
C31_2 Si30_2 C33_2 C35_2 -177.0(10) . . . . ?
C32_2 Si30_2 C33_2 C35_2 58.7(11) . . . . ?
O29_2 Si30_2 C33_2 C34_2 56.0(11) . . . . ?
C31_2 Si30_2 C33_2 C34_2 -58.0(11) . . . . ?
C32_2 Si30_2 C33_2 C34_2 177.7(10) . . . . ?
O29_2 Si30_2 C33_2 C36_2 176.8(9) . . . . ?
C31_2 Si30_2 C33_2 C36_2 62.8(11) . . . . ?
C32_2 Si30_2 C33_2 C36_2 -61.5(10) . . . . ?
Sr1 O1_3 C2_3 N3_3 41.9(18) . . . . ?
Sr1 O1_3 C2_3 C7_3 -134.6(13) . . . . ?
O1_3 C2_3 N3_3 C4_3 -178.4(14) . . . . ?
C7_3 C2_3 N3_3 C4_3 -2(2) . . . . ?
C2_3 N3_3 C4_3 N11_3 -179.3(14) . . . . ?
C2_3 N3_3 C4_3 N5_3 -6(2) . . . . ?
N11_3 C4_3 N5_3 C6_3 -179.0(14) . . . . ?
N3_3 C4_3 N5_3 C6_3 7(2) . . . . ?
C4_3 N5_3 C6_3 C7_3 -3(2) . . . . ?
C4_3 N5_3 C6_3 N10_3 174.5(16) . . . . ?
N5_3 C6_3 C7_3 N8_3 179.9(16) . . . . ?
N10_3 C6_3 C7_3 N8_3 2.5(19) . . . . ?
N5_3 C6_3 C7_3 C2_3 -4(3) . . . . ?
N10_3 C6_3 C7_3 C2_3 178.2(14) . . . . ?
O1_3 C2_3 C7_3 C6_3 -177.3(15) . . . . ?
N3_3 C2_3 C7_3 C6_3 6(2) . . . . ?
O1_3 C2_3 C7_3 N8_3 -3(3) . . . . ?
N3_3 C2_3 C7_3 N8_3 -179.3(15) . . . . ?
C6_3 C7_3 N8_3 C9_3 -1.1(19) . . . . ?
C2_3 C7_3 N8_3 C9_3 -176.1(17) . . . . ?
C7_3 N8_3 C9_3 N10_3 -0.7(19) . . . . ?
C7_3 N8_3 C9_3 C12_3 179.7(16) . . . . ?
N5_3 C6_3 N10_3 C9_3 179.7(16) . . . . ?
C7_3 C6_3 N10_3 C9_3 -2.8(19) . . . . ?
N5_3 C6_3 N10_3 C18_3 0(3) . . . . ?
C7_3 C6_3 N10_3 C18_3 177.7(16) . . . . ?
N8_3 C9_3 N10_3 C6_3 2(2) . . . . ?
C12_3 C9_3 N10_3 C6_3 -178.2(16) . . . . ?
N8_3 C9_3 N10_3 C18_3 -178.2(15) . . . . ?
C12_3 C9_3 N10_3 C18_3 1(3) . . . . ?
N8_3 C9_3 C12_3 C17_3 -138.9(18) . . . . ?
N10_3 C9_3 C12_3 C17_3 42(2) . . . . ?
N8_3 C9_3 C12_3 C13_3 40(2) . . . . ?
N10_3 C9_3 C12_3 C13_3 -139.5(15) . . . . ?
C17_3 C12_3 C13_3 C14_3 -2.1(14) . . . . ?
C9_3 C12_3 C13_3 C14_3 178.9(15) . . . . ?
C12_3 C13_3 C14_3 C15_3 -2.0(15) . . . . ?
C13_3 C14_3 C15_3 C16_3 5(3) . . . . ?
C14_3 C15_3 C16_3 C17_3 -3(3) . . . . ?
C13_3 C12_3 C17_3 C16_3 3(2) . . . . ?
C9_3 C12_3 C17_3 C16_3 -177.6(17) . . . . ?
C15_3 C16_3 C17_3 C12_3 -1(3) . . . . ?
C6_3 N10_3 C18_3 O19_3 89.9(19) . . . . ?
C9_3 N10_3 C18_3 O19_3 -89.6(19) . . . . ?
C6_3 N10_3 C18_3 C22_3 -32(2) . . . . ?
C9_3 N10_3 C18_3 C22_3 149.0(16) . . . . ?
N10_3 C18_3 O19_3 C20_3 -112.2(13) . . . . ?
C22_3 C18_3 O19_3 C20_3 13.7(15) . . . . ?
C18_3 O19_3 C20_3 C28_3 107.7(14) . . . . ?
C18_3 O19_3 C20_3 C21_3 -17.1(15) . . . . ?
O19_3 C20_3 C21_3 O25_3 -101.7(13) . . . . ?
C28_3 C20_3 C21_3 O25_3 134.5(14) . . . . ?
O19_3 C20_3 C21_3 C22_3 12.9(14) . . . . ?
C28_3 C20_3 C21_3 C22_3 -110.9(14) . . . . ?
O25_3 C21_3 C22_3 O23_3 -3.7(14) . . . . ?
C20_3 C21_3 C22_3 O23_3 -125.4(11) . . . . ?
O25_3 C21_3 C22_3 C18_3 116.9(12) . . . . ?
C20_3 C21_3 C22_3 C18_3 -4.9(15) . . . . ?
O19_3 C18_3 C22_3 O23_3 111.4(13) . . . . ?
N10_3 C18_3 C22_3 O23_3 -124.6(14) . . . . ?
O19_3 C18_3 C22_3 C21_3 -4.8(16) . . . . ?
N10_3 C18_3 C22_3 C21_3 119.2(14) . . . . ?
C21_3 C22_3 O23_3 C24_3 20.9(14) . . . . ?
C18_3 C22_3 O23_3 C24_3 -96.5(13) . . . . ?
C22_3 O23_3 C24_3 O25_3 -30.6(14) . . . . ?
C22_3 O23_3 C24_3 C26_3 -145.6(14) . . . . ?
C22_3 O23_3 C24_3 C27_3 91.2(15) . . . . ?
C22_3 C21_3 O25_3 C24_3 -15.5(15) . . . . ?
C20_3 C21_3 O25_3 C24_3 98.5(14) . . . . ?
O23_3 C24_3 O25_3 C21_3 28.7(15) . . . . ?
C26_3 C24_3 O25_3 C21_3 143.2(13) . . . . ?
C27_3 C24_3 O25_3 C21_3 -89.9(15) . . . . ?
O19_3 C20_3 C28_3 O29_3 60.3(17) . . . . ?
C21_3 C20_3 C28_3 O29_3 -178.4(13) . . . . ?
C20_3 C28_3 O29_3 Si30_3 -132.8(14) . . . . ?
C28_3 O29_3 Si30_3 C33_3 165.2(17) . . . . ?
C28_3 O29_3 Si30_3 C31_3 -75.5(19) . . . . ?
C28_3 O29_3 Si30_3 C32_3 44(2) . . . . ?
O29_3 Si30_3 C33_3 C36_3 -176.9(16) . . . . ?
C31_3 Si30_3 C33_3 C36_3 65(2) . . . . ?
C32_3 Si30_3 C33_3 C36_3 -60(2) . . . . ?
O29_3 Si30_3 C33_3 C34_3 58(2) . . . . ?
C31_3 Si30_3 C33_3 C34_3 -59.6(19) . . . . ?
C32_3 Si30_3 C33_3 C34_3 175.4(17) . . . . ?
O29_3 Si30_3 C33_3 C35_3 -61.1(19) . . . . ?
C31_3 Si30_3 C33_3 C35_3 -178.9(18) . . . . ?
C32_3 Si30_3 C33_3 C35_3 56.1(19) . . . . ?
Sr1 O1_4 C2_4 N3_4 38(2) . . . . ?
Sr1 O1_4 C2_4 C7_4 -147.8(13) . . . . ?
O1_4 C2_4 N3_4 C4_4 179.5(14) . . . . ?
C7_4 C2_4 N3_4 C4_4 5(2) . . . . ?
C2_4 N3_4 C4_4 N5_4 -5(2) . . . . ?
C2_4 N3_4 C4_4 N11_4 178.2(14) . . . . ?
N11_4 C4_4 N5_4 C6_4 -179.1(14) . . . . ?
N3_4 C4_4 N5_4 C6_4 4(2) . . . . ?
C4_4 N5_4 C6_4 C7_4 -4(2) . . . . ?
C4_4 N5_4 C6_4 N10_4 180.0(15) . . . . ?
N5_4 C6_4 C7_4 N8_4 179.4(15) . . . . ?
N10_4 C6_4 C7_4 N8_4 -4.2(18) . . . . ?
N5_4 C6_4 C7_4 C2_4 5(3) . . . . ?
N10_4 C6_4 C7_4 C2_4 -178.4(15) . . . . ?
O1_4 C2_4 C7_4 C6_4 -179.0(15) . . . . ?
N3_4 C2_4 C7_4 C6_4 -5(2) . . . . ?
O1_4 C2_4 C7_4 N8_4 8(3) . . . . ?
N3_4 C2_4 C7_4 N8_4 -177.7(16) . . . . ?
C6_4 C7_4 N8_4 C9_4 2.8(19) . . . . ?
C2_4 C7_4 N8_4 C9_4 176.1(18) . . . . ?
C7_4 N8_4 C9_4 N10_4 0(2) . . . . ?
C7_4 N8_4 C9_4 C12_4 -179.2(18) . . . . ?
N5_4 C6_4 N10_4 C9_4 -179.8(16) . . . . ?
C7_4 C6_4 N10_4 C9_4 3.8(18) . . . . ?
N5_4 C6_4 N10_4 C18_4 -3(3) . . . . ?
C7_4 C6_4 N10_4 C18_4 -179.6(17) . . . . ?
N8_4 C9_4 N10_4 C6_4 -2(2) . . . . ?
C12_4 C9_4 N10_4 C6_4 176.7(16) . . . . ?
N8_4 C9_4 N10_4 C18_4 -178.9(16) . . . . ?
C12_4 C9_4 N10_4 C18_4 0(3) . . . . ?
N8_4 C9_4 C12_4 C13_4 42(3) . . . . ?
N10_4 C9_4 C12_4 C13_4 -137.0(17) . . . . ?
N8_4 C9_4 C12_4 C17_4 -127(2) . . . . ?
N10_4 C9_4 C12_4 C17_4 54(3) . . . . ?
C17_4 C12_4 C13_4 C14_4 -0.2(15) . . . . ?
C9_4 C12_4 C13_4 C14_4 -168.6(18) . . . . ?
C12_4 C13_4 C14_4 C15_4 -0.6(17) . . . . ?
C13_4 C14_4 C15_4 C16_4 2(3) . . . . ?
C14_4 C15_4 C16_4 C17_4 -2(4) . . . . ?
C13_4 C12_4 C17_4 C16_4 0(3) . . . . ?
C9_4 C12_4 C17_4 C16_4 168(2) . . . . ?
C15_4 C16_4 C17_4 C12_4 1(3) . . . . ?
C6_4 N10_4 C18_4 O19_4 95(2) . . . . ?
C9_4 N10_4 C18_4 O19_4 -89(2) . . . . ?
C6_4 N10_4 C18_4 C22_4 -25(3) . . . . ?
C9_4 N10_4 C18_4 C22_4 150.4(17) . . . . ?
N10_4 C18_4 O19_4 C20_4 -100.1(15) . . . . ?
C22_4 C18_4 O19_4 C20_4 27.1(16) . . . . ?
C18_4 O19_4 C20_4 C28_4 106.3(17) . . . . ?
C18_4 O19_4 C20_4 C21_4 -21.1(18) . . . . ?
O19_4 C20_4 C21_4 O25_4 -105.5(15) . . . . ?
C28_4 C20_4 C21_4 O25_4 132.5(15) . . . . ?
O19_4 C20_4 C21_4 C22_4 5.5(17) . . . . ?
C28_4 C20_4 C21_4 C22_4 -116.5(15) . . . . ?
O25_4 C21_4 C22_4 O23_4 10.8(17) . . . . ?
C20_4 C21_4 C22_4 O23_4 -105.5(15) . . . . ?
O25_4 C21_4 C22_4 C18_4 126.5(14) . . . . ?
C20_4 C21_4 C22_4 C18_4 10.2(16) . . . . ?
O19_4 C18_4 C22_4 O23_4 90.6(14) . . . . ?
N10_4 C18_4 C22_4 O23_4 -144.7(14) . . . . ?
O19_4 C18_4 C22_4 C21_4 -22.6(15) . . . . ?
N10_4 C18_4 C22_4 C21_4 102.1(16) . . . . ?
C21_4 C22_4 O23_4 C24_4 -30.7(17) . . . . ?
C18_4 C22_4 O23_4 C24_4 -144.8(14) . . . . ?
C22_4 O23_4 C24_4 O25_4 38.1(16) . . . . ?
C22_4 O23_4 C24_4 C26_4 -84.0(18) . . . . ?
C22_4 O23_4 C24_4 C27_4 149.9(17) . . . . ?
C20_4 C21_4 O25_4 C24_4 125.0(15) . . . . ?
C22_4 C21_4 O25_4 C24_4 13.3(19) . . . . ?
O23_4 C24_4 O25_4 C21_4 -31.8(18) . . . . ?
C26_4 C24_4 O25_4 C21_4 90.5(19) . . . . ?
C27_4 C24_4 O25_4 C21_4 -145.6(19) . . . . ?
O19_4 C20_4 C28_4 O29_4 170.0(16) . . . . ?
C21_4 C20_4 C28_4 O29_4 -69(2) . . . . ?
C20_4 C28_4 O29_4 Si30_4 171.8(13) . . . . ?
C28_4 O29_4 Si30_4 C32_4 -40(2) . . . . ?
C28_4 O29_4 Si30_4 C33_4 85.4(19) . . . . ?
C28_4 O29_4 Si30_4 C31_4 -160.7(17) . . . . ?
O29_4 Si30_4 C33_4 C34_4 53(2) . . . . ?
C32_4 Si30_4 C33_4 C34_4 176.1(16) . . . . ?
C31_4 Si30_4 C33_4 C34_4 -59.2(18) . . . . ?
O29_4 Si30_4 C33_4 C36_4 178.3(15) . . . . ?
C32_4 Si30_4 C33_4 C36_4 -59(2) . . . . ?
C31_4 Si30_4 C33_4 C36_4 66.2(18) . . . . ?
O29_4 Si30_4 C33_4 C35_4 -63.2(16) . . . . ?
C32_4 Si30_4 C33_4 C35_4 59.9(17) . . . . ?
C31_4 Si30_4 C33_4 C35_4 -175.3(14) . . . . ?
Sr1 O1_5 C2_5 N3_5 46.6(17) . . . . ?
Sr1 O1_5 C2_5 C7_5 -132.1(13) . . . . ?
O1_5 C2_5 N3_5 C4_5 179.2(13) . . . . ?
C7_5 C2_5 N3_5 C4_5 -1.9(19) . . . . ?
C2_5 N3_5 C4_5 N5_5 2(2) . . . . ?
C2_5 N3_5 C4_5 N11_5 -178.9(13) . . . . ?
N11_5 C4_5 N5_5 C6_5 -179.8(13) . . . . ?
N3_5 C4_5 N5_5 C6_5 -1(2) . . . . ?
C4_5 N5_5 C6_5 N10_5 178.3(14) . . . . ?
C4_5 N5_5 C6_5 C7_5 -1(2) . . . . ?
N5_5 C6_5 C7_5 N8_5 178.1(13) . . . . ?
N10_5 C6_5 C7_5 N8_5 -1.0(16) . . . . ?
N5_5 C6_5 C7_5 C2_5 1(2) . . . . ?
N10_5 C6_5 C7_5 C2_5 -178.3(13) . . . . ?
O1_5 C2_5 C7_5 C6_5 179.3(14) . . . . ?
N3_5 C2_5 C7_5 C6_5 0.5(19) . . . . ?
O1_5 C2_5 C7_5 N8_5 3(3) . . . . ?
N3_5 C2_5 C7_5 N8_5 -176.3(14) . . . . ?
C6_5 C7_5 N8_5 C9_5 2.8(16) . . . . ?
C2_5 C7_5 N8_5 C9_5 179.8(15) . . . . ?
C7_5 N8_5 C9_5 N10_5 -3.6(17) . . . . ?
C7_5 N8_5 C9_5 C12_5 -178.1(13) . . . . ?
N5_5 C6_5 N10_5 C9_5 179.7(14) . . . . ?
C7_5 C6_5 N10_5 C9_5 -1.2(15) . . . . ?
N5_5 C6_5 N10_5 C18_5 1(2) . . . . ?
C7_5 C6_5 N10_5 C18_5 179.9(13) . . . . ?
N8_5 C9_5 N10_5 C6_5 3.2(17) . . . . ?
C12_5 C9_5 N10_5 C6_5 177.4(13) . . . . ?
N8_5 C9_5 N10_5 C18_5 -177.8(13) . . . . ?
C12_5 C9_5 N10_5 C18_5 -4(2) . . . . ?
N8_5 C9_5 C12_5 C13_5 32.0(19) . . . . ?
N10_5 C9_5 C12_5 C13_5 -141.8(14) . . . . ?
N8_5 C9_5 C12_5 C17_5 -142.4(15) . . . . ?
N10_5 C9_5 C12_5 C17_5 44(2) . . . . ?
C17_5 C12_5 C13_5 C14_5 -0.1(13) . . . . ?
C9_5 C12_5 C13_5 C14_5 -174.3(13) . . . . ?
C12_5 C13_5 C14_5 C15_5 -0.9(14) . . . . ?
C13_5 C14_5 C15_5 C16_5 0(2) . . . . ?
C14_5 C15_5 C16_5 C17_5 1(2) . . . . ?
C15_5 C16_5 C17_5 C12_5 -2(2) . . . . ?
C13_5 C12_5 C17_5 C16_5 2(2) . . . . ?
C9_5 C12_5 C17_5 C16_5 175.9(14) . . . . ?
C6_5 N10_5 C18_5 O19_5 91.5(16) . . . . ?
C9_5 N10_5 C18_5 O19_5 -87.3(17) . . . . ?
C6_5 N10_5 C18_5 C22_5 -33(2) . . . . ?
C9_5 N10_5 C18_5 C22_5 148.2(14) . . . . ?
N10_5 C18_5 O19_5 C20_5 -120.4(13) . . . . ?
C22_5 C18_5 O19_5 C20_5 9.6(15) . . . . ?
C18_5 O19_5 C20_5 C21_5 -18.8(16) . . . . ?
C18_5 O19_5 C20_5 C28_5 106.9(15) . . . . ?
O19_5 C20_5 C21_5 O25_5 -86.8(15) . . . . ?
C28_5 C20_5 C21_5 O25_5 153.8(14) . . . . ?
O19_5 C20_5 C21_5 C22_5 20.0(17) . . . . ?
C28_5 C20_5 C21_5 C22_5 -99.4(16) . . . . ?
O19_5 C18_5 C22_5 O23_5 119.7(12) . . . . ?
N10_5 C18_5 C22_5 O23_5 -114.3(13) . . . . ?
O19_5 C18_5 C22_5 C21_5 3.2(14) . . . . ?
N10_5 C18_5 C22_5 C21_5 129.2(13) . . . . ?
O25_5 C21_5 C22_5 O23_5 -18.5(14) . . . . ?
C20_5 C21_5 C22_5 O23_5 -131.7(13) . . . . ?
O25_5 C21_5 C22_5 C18_5 99.5(12) . . . . ?
C20_5 C21_5 C22_5 C18_5 -13.8(15) . . . . ?
C18_5 C22_5 O23_5 C24_5 -115.9(12) . . . . ?
C21_5 C22_5 O23_5 C24_5 -2.1(15) . . . . ?
C22_5 O23_5 C24_5 O25_5 23.2(15) . . . . ?
C22_5 O23_5 C24_5 C26_5 -101.1(16) . . . . ?
C22_5 O23_5 C24_5 C27_5 137.8(14) . . . . ?
C26_5 C24_5 O25_5 C21_5 84.4(16) . . . . ?
O23_5 C24_5 O25_5 C21_5 -36.5(15) . . . . ?
C27_5 C24_5 O25_5 C21_5 -148.2(13) . . . . ?
C20_5 C21_5 O25_5 C24_5 143.8(13) . . . . ?
C22_5 C21_5 O25_5 C24_5 33.3(14) . . . . ?
O19_5 C20_5 C28_5 O29_5 170.5(16) . . . . ?
C21_5 C20_5 C28_5 O29_5 -69(2) . . . . ?
C20_5 C28_5 O29_5 Si30_5 153(2) . . . . ?
C28_5 O29_5 Si30_5 C31_5 176(2) . . . . ?
C28_5 O29_5 Si30_5 C33_5 49(3) . . . . ?
C28_5 O29_5 Si30_5 C32_5 -68(3) . . . . ?
O29_5 Si30_5 C33_5 C36_5 -179(2) . . . . ?
C31_5 Si30_5 C33_5 C36_5 56(3) . . . . ?
C32_5 Si30_5 C33_5 C36_5 -62(3) . . . . ?
O29_5 Si30_5 C33_5 C35_5 -54(3) . . . . ?
C31_5 Si30_5 C33_5 C35_5 -179(2) . . . . ?
C32_5 Si30_5 C33_5 C35_5 63(2) . . . . ?
O29_5 Si30_5 C33_5 C34_5 61(2) . . . . ?
C31_5 Si30_5 C33_5 C34_5 -64(2) . . . . ?
C32_5 Si30_5 C33_5 C34_5 178(2) . . . . ?
Sr1 O1_6 C2_6 N3_6 38.2(18) . . . . ?
Sr1 O1_6 C2_6 C7_6 -139.7(11) . . . . ?
O1_6 C2_6 N3_6 C4_6 -179.4(12) . . . . ?
C7_6 C2_6 N3_6 C4_6 -1.3(19) . . . . ?
C2_6 N3_6 C4_6 N5_6 2(2) . . . . ?
C2_6 N3_6 C4_6 N11_6 177.9(13) . . . . ?
N11_6 C4_6 N5_6 C6_6 -178.4(12) . . . . ?
N3_6 C4_6 N5_6 C6_6 -2.5(19) . . . . ?
C4_6 N5_6 C6_6 C7_6 3(2) . . . . ?
C4_6 N5_6 C6_6 N10_6 179.0(14) . . . . ?
N5_6 C6_6 C7_6 N8_6 175.6(14) . . . . ?
N10_6 C6_6 C7_6 N8_6 -1.3(16) . . . . ?
N5_6 C6_6 C7_6 C2_6 -2(2) . . . . ?
N10_6 C6_6 C7_6 C2_6 -179.2(12) . . . . ?
O1_6 C2_6 C7_6 N8_6 2(2) . . . . ?
N3_6 C2_6 C7_6 N8_6 -176.1(14) . . . . ?
O1_6 C2_6 C7_6 C6_6 179.3(13) . . . . ?
N3_6 C2_6 C7_6 C6_6 1.3(19) . . . . ?
C6_6 C7_6 N8_6 C9_6 1.7(16) . . . . ?
C2_6 C7_6 N8_6 C9_6 179.2(15) . . . . ?
C7_6 N8_6 C9_6 N10_6 -1.4(16) . . . . ?
C7_6 N8_6 C9_6 C12_6 177.7(14) . . . . ?
N5_6 C6_6 N10_6 C9_6 -176.6(14) . . . . ?
C7_6 C6_6 N10_6 C9_6 0.4(16) . . . . ?
N5_6 C6_6 N10_6 C18_6 4(2) . . . . ?
C7_6 C6_6 N10_6 C18_6 -179.3(14) . . . . ?
N8_6 C9_6 N10_6 C6_6 0.6(17) . . . . ?
C12_6 C9_6 N10_6 C6_6 -178.4(15) . . . . ?
N8_6 C9_6 N10_6 C18_6 -179.7(14) . . . . ?
C12_6 C9_6 N10_6 C18_6 1(2) . . . . ?
N8_6 C9_6 C12_6 C13_6 46(2) . . . . ?
N10_6 C9_6 C12_6 C13_6 -134.9(15) . . . . ?
N8_6 C9_6 C12_6 C17_6 -129.3(17) . . . . ?
N10_6 C9_6 C12_6 C17_6 50(2) . . . . ?
C17_6 C12_6 C13_6 C14_6 0.8(15) . . . . ?
C9_6 C12_6 C13_6 C14_6 -174.8(15) . . . . ?
C12_6 C13_6 C14_6 C15_6 2.6(16) . . . . ?
C13_6 C14_6 C15_6 C16_6 -5(3) . . . . ?
C14_6 C15_6 C16_6 C17_6 3(4) . . . . ?
C15_6 C16_6 C17_6 C12_6 0(4) . . . . ?
C13_6 C12_6 C17_6 C16_6 -2(3) . . . . ?
C9_6 C12_6 C17_6 C16_6 173(2) . . . . ?
C6_6 N10_6 C18_6 O19_6 89.1(17) . . . . ?
C9_6 N10_6 C18_6 O19_6 -90.6(17) . . . . ?
C6_6 N10_6 C18_6 C22_6 -30(2) . . . . ?
C9_6 N10_6 C18_6 C22_6 149.9(14) . . . . ?
N10_6 C18_6 O19_6 C20_6 -106.7(14) . . . . ?
C22_6 C18_6 O19_6 C20_6 15.8(18) . . . . ?
C18_6 O19_6 C20_6 C28_6 105.7(17) . . . . ?
C18_6 O19_6 C20_6 C21_6 -18.9(18) . . . . ?
O19_6 C20_6 C21_6 O25_6 -101.1(16) . . . . ?
C28_6 C20_6 C21_6 O25_6 136.8(17) . . . . ?
O19_6 C20_6 C21_6 C22_6 13.8(17) . . . . ?
C28_6 C20_6 C21_6 C22_6 -108.4(17) . . . . ?
O25_6 C21_6 C22_6 O23_6 -2.1(17) . . . . ?
C20_6 C21_6 C22_6 O23_6 -117.6(14) . . . . ?
O25_6 C21_6 C22_6 C18_6 110.7(14) . . . . ?
C20_6 C21_6 C22_6 C18_6 -4.9(16) . . . . ?
O19_6 C18_6 C22_6 O23_6 102.8(16) . . . . ?
N10_6 C18_6 C22_6 O23_6 -136.2(15) . . . . ?
O19_6 C18_6 C22_6 C21_6 -6.0(16) . . . . ?
N10_6 C18_6 C22_6 C21_6 115.0(14) . . . . ?
C21_6 C22_6 O23_6 C24_6 -17.5(18) . . . . ?
C18_6 C22_6 O23_6 C24_6 -128.0(14) . . . . ?
C22_6 O23_6 C24_6 O25_6 31.6(19) . . . . ?
C22_6 O23_6 C24_6 C27_6 152.3(19) . . . . ?
C22_6 O23_6 C24_6 C26_6 -85(2) . . . . ?
O23_6 C24_6 O25_6 C21_6 -31.7(18) . . . . ?
C27_6 C24_6 O25_6 C21_6 -153.5(19) . . . . ?
C26_6 C24_6 O25_6 C21_6 85.5(17) . . . . ?
C20_6 C21_6 O25_6 C24_6 134.4(15) . . . . ?
C22_6 C21_6 O25_6 C24_6 20.7(18) . . . . ?
O19_6 C20_6 C28_6 O29_6 60(2) . . . . ?
C21_6 C20_6 C28_6 O29_6 179.4(16) . . . . ?
C20_6 C28_6 O29_6 Si30_6 -148.8(19) . . . . ?
C28_6 O29_6 Si30_6 C31_6 -105(2) . . . . ?
C28_6 O29_6 Si30_6 C33_6 131(2) . . . . ?
C28_6 O29_6 Si30_6 C32_6 14(3) . . . . ?
O29_6 Si30_6 C33_6 C34_6 66(2) . . . . ?
C31_6 Si30_6 C33_6 C34_6 -59(3) . . . . ?
C32_6 Si30_6 C33_6 C34_6 -176(2) . . . . ?
O29_6 Si30_6 C33_6 C35_6 -60(3) . . . . ?
C31_6 Si30_6 C33_6 C35_6 175(2) . . . . ?
C32_6 Si30_6 C33_6 C35_6 58(3) . . . . ?
O29_6 Si30_6 C33_6 C36_6 -179(2) . . . . ?
C31_6 Si30_6 C33_6 C36_6 56(3) . . . . ?
C32_6 Si30_6 C33_6 C36_6 -61(3) . . . . ?
Sr1 O1_7 C2_7 N3_7 30(2) . . . . ?
Sr1 O1_7 C2_7 C7_7 -145.4(12) . . . . ?
O1_7 C2_7 N3_7 C4_7 -179.0(14) . . . . ?
C7_7 C2_7 N3_7 C4_7 -3(2) . . . . ?
C2_7 N3_7 C4_7 N5_7 1(2) . . . . ?
C2_7 N3_7 C4_7 N11_7 179.1(14) . . . . ?
N3_7 C4_7 N5_7 C6_7 0(2) . . . . ?
N11_7 C4_7 N5_7 C6_7 -177.7(14) . . . . ?
C4_7 N5_7 C6_7 C7_7 1(2) . . . . ?
C4_7 N5_7 C6_7 N10_7 178.6(15) . . . . ?
N5_7 C6_7 C7_7 N8_7 179.9(14) . . . . ?
N10_7 C6_7 C7_7 N8_7 1.5(17) . . . . ?
N5_7 C6_7 C7_7 C2_7 -2(2) . . . . ?
N10_7 C6_7 C7_7 C2_7 179.2(13) . . . . ?
O1_7 C2_7 C7_7 C6_7 179.1(14) . . . . ?
N3_7 C2_7 C7_7 C6_7 3(2) . . . . ?
O1_7 C2_7 C7_7 N8_7 -4(3) . . . . ?
N3_7 C2_7 C7_7 N8_7 -179.5(15) . . . . ?
C6_7 C7_7 N8_7 C9_7 0.0(17) . . . . ?
C2_7 C7_7 N8_7 C9_7 -177.3(16) . . . . ?
C7_7 N8_7 C9_7 N10_7 -1.6(17) . . . . ?
C7_7 N8_7 C9_7 C12_7 -179.1(14) . . . . ?
N5_7 C6_7 N10_7 C9_7 179.3(15) . . . . ?
C7_7 C6_7 N10_7 C9_7 -2.3(16) . . . . ?
N5_7 C6_7 N10_7 C18_7 -2(2) . . . . ?
C7_7 C6_7 N10_7 C18_7 176.7(13) . . . . ?
N8_7 C9_7 N10_7 C6_7 2.5(17) . . . . ?
C12_7 C9_7 N10_7 C6_7 180.0(14) . . . . ?
N8_7 C9_7 N10_7 C18_7 -176.6(13) . . . . ?
C12_7 C9_7 N10_7 C18_7 1(2) . . . . ?
N8_7 C9_7 C12_7 C13_7 38.9(19) . . . . ?
N10_7 C9_7 C12_7 C13_7 -138.4(13) . . . . ?
N8_7 C9_7 C12_7 C17_7 -141.2(15) . . . . ?
N10_7 C9_7 C12_7 C17_7 42(2) . . . . ?
C17_7 C12_7 C13_7 C14_7 0.2(12) . . . . ?
C9_7 C12_7 C13_7 C14_7 -179.9(12) . . . . ?
C12_7 C13_7 C14_7 C15_7 -0.3(12) . . . . ?
C13_7 C14_7 C15_7 C16_7 0(2) . . . . ?
C14_7 C15_7 C16_7 C17_7 0(2) . . . . ?
C13_7 C12_7 C17_7 C16_7 -0.1(18) . . . . ?
C9_7 C12_7 C17_7 C16_7 179.9(13) . . . . ?
C15_7 C16_7 C17_7 C12_7 0(2) . . . . ?
C6_7 N10_7 C18_7 O19_7 92.3(17) . . . . ?
C9_7 N10_7 C18_7 O19_7 -88.8(16) . . . . ?
C6_7 N10_7 C18_7 C22_7 -31(2) . . . . ?
C9_7 N10_7 C18_7 C22_7 147.7(14) . . . . ?
N10_7 C18_7 O19_7 C20_7 -108.4(13) . . . . ?
C22_7 C18_7 O19_7 C20_7 17.9(15) . . . . ?
C18_7 O19_7 C20_7 C28_7 106.6(15) . . . . ?
C18_7 O19_7 C20_7 C21_7 -16.5(15) . . . . ?
O19_7 C20_7 C21_7 O25_7 -106.4(14) . . . . ?
C28_7 C20_7 C21_7 O25_7 131.8(16) . . . . ?
O19_7 C20_7 C21_7 C22_7 8.5(16) . . . . ?
C28_7 C20_7 C21_7 C22_7 -113.3(15) . . . . ?
O19_7 C18_7 C22_7 O23_7 101.1(14) . . . . ?
N10_7 C18_7 C22_7 O23_7 -135.2(13) . . . . ?
O19_7 C18_7 C22_7 C21_7 -11.5(15) . . . . ?
N10_7 C18_7 C22_7 C21_7 112.2(13) . . . . ?
O25_7 C21_7 C22_7 O23_7 4.1(18) . . . . ?
C20_7 C21_7 C22_7 O23_7 -115.1(14) . . . . ?
O25_7 C21_7 C22_7 C18_7 120.7(14) . . . . ?
C20_7 C21_7 C22_7 C18_7 1.5(15) . . . . ?
C18_7 C22_7 O23_7 C24_7 -110.2(15) . . . . ?
C21_7 C22_7 O23_7 C24_7 2.0(18) . . . . ?
C22_7 O23_7 C24_7 O25_7 -7(2) . . . . ?
C22_7 O23_7 C24_7 C27_7 -136(2) . . . . ?
C22_7 O23_7 C24_7 C26_7 103.1(19) . . . . ?
C20_7 C21_7 O25_7 C24_7 105.9(17) . . . . ?
C22_7 C21_7 O25_7 C24_7 -9(2) . . . . ?
O23_7 C24_7 O25_7 C21_7 10(2) . . . . ?
C27_7 C24_7 O25_7 C21_7 134(2) . . . . ?
C26_7 C24_7 O25_7 C21_7 -98(2) . . . . ?
O19_7 C20_7 C28_7 O29_7 61(2) . . . . ?
C21_7 C20_7 C28_7 O29_7 -179.5(14) . . . . ?
C20_7 C28_7 O29_7 Si30_7 -156.8(16) . . . . ?
C28_7 O29_7 Si30_7 C32_7 -50(2) . . . . ?
C28_7 O29_7 Si30_7 C33_7 85(2) . . . . ?
C28_7 O29_7 Si30_7 C31_7 -162.8(19) . . . . ?
O29_7 Si30_7 C33_7 C35_7 -67(2) . . . . ?
C32_7 Si30_7 C33_7 C35_7 70(2) . . . . ?
C31_7 Si30_7 C33_7 C35_7 -179.1(19) . . . . ?
O29_7 Si30_7 C33_7 C34_7 46(3) . . . . ?
C32_7 Si30_7 C33_7 C34_7 -176(2) . . . . ?
C31_7 Si30_7 C33_7 C34_7 -66(2) . . . . ?
O29_7 Si30_7 C33_7 C36_7 175(2) . . . . ?
C32_7 Si30_7 C33_7 C36_7 -48(3) . . . . ?
C31_7 Si30_7 C33_7 C36_7 63(3) . . . . ?
Sr1 O1_8 C2_8 N3_8 37.2(19) . . . . ?
Sr1 O1_8 C2_8 C7_8 -146.1(11) . . . . ?
O1_8 C2_8 N3_8 C4_8 179.2(13) . . . . ?
C7_8 C2_8 N3_8 C4_8 2(2) . . . . ?
C2_8 N3_8 C4_8 N11_8 178.8(14) . . . . ?
C2_8 N3_8 C4_8 N5_8 -3(2) . . . . ?
N11_8 C4_8 N5_8 C6_8 178.6(14) . . . . ?
N3_8 C4_8 N5_8 C6_8 1(2) . . . . ?
C4_8 N5_8 C6_8 N10_8 179.9(14) . . . . ?
C4_8 N5_8 C6_8 C7_8 3(2) . . . . ?
N5_8 C6_8 C7_8 N8_8 177.1(14) . . . . ?
N10_8 C6_8 C7_8 N8_8 -0.4(17) . . . . ?
N5_8 C6_8 C7_8 C2_8 -4(2) . . . . ?
N10_8 C6_8 C7_8 C2_8 178.6(13) . . . . ?
O1_8 C2_8 C7_8 C6_8 -175.8(14) . . . . ?
N3_8 C2_8 C7_8 C6_8 1.2(19) . . . . ?
O1_8 C2_8 C7_8 N8_8 3(3) . . . . ?
N3_8 C2_8 C7_8 N8_8 179.9(15) . . . . ?
C6_8 C7_8 N8_8 C9_8 2.4(17) . . . . ?
C2_8 C7_8 N8_8 C9_8 -176.4(16) . . . . ?
C7_8 N8_8 C9_8 N10_8 -3.5(17) . . . . ?
C7_8 N8_8 C9_8 C12_8 -176.3(14) . . . . ?
N5_8 C6_8 N10_8 C9_8 -179.3(15) . . . . ?
C7_8 C6_8 N10_8 C9_8 -1.7(16) . . . . ?
N5_8 C6_8 N10_8 C18_8 15(2) . . . . ?
C7_8 C6_8 N10_8 C18_8 -167.6(14) . . . . ?
N8_8 C9_8 N10_8 C6_8 3.4(18) . . . . ?
C12_8 C9_8 N10_8 C6_8 175.7(16) . . . . ?
N8_8 C9_8 N10_8 C18_8 169.6(14) . . . . ?
C12_8 C9_8 N10_8 C18_8 -18(3) . . . . ?
N8_8 C9_8 C12_8 C13_8 34(2) . . . . ?
N10_8 C9_8 C12_8 C13_8 -137.5(15) . . . . ?
N8_8 C9_8 C12_8 C17_8 -140.1(16) . . . . ?
N10_8 C9_8 C12_8 C17_8 48(2) . . . . ?
C17_8 C12_8 C13_8 C14_8 -0.1(14) . . . . ?
C9_8 C12_8 C13_8 C14_8 -174.4(14) . . . . ?
C12_8 C13_8 C14_8 C15_8 -0.1(14) . . . . ?
C13_8 C14_8 C15_8 C16_8 1(2) . . . . ?
C14_8 C15_8 C16_8 C17_8 -2(3) . . . . ?
C13_8 C12_8 C17_8 C16_8 -1(2) . . . . ?
C9_8 C12_8 C17_8 C16_8 173.7(15) . . . . ?
C15_8 C16_8 C17_8 C12_8 1(3) . . . . ?
C6_8 N10_8 C18_8 O19_8 86.9(17) . . . . ?
C9_8 N10_8 C18_8 O19_8 -76.6(18) . . . . ?
C6_8 N10_8 C18_8 C22_8 -34(2) . . . . ?
C9_8 N10_8 C18_8 C22_8 162.8(15) . . . . ?
N10_8 C18_8 O19_8 C20_8 -95.7(14) . . . . ?
C22_8 C18_8 O19_8 C20_8 25.7(17) . . . . ?
C18_8 O19_8 C20_8 C28_8 102.2(17) . . . . ?
C18_8 O19_8 C20_8 C21_8 -25.6(17) . . . . ?
O19_8 C20_8 C21_8 O25_8 -100.3(17) . . . . ?
C28_8 C20_8 C21_8 O25_8 133.5(18) . . . . ?
O19_8 C20_8 C21_8 C22_8 15.1(17) . . . . ?
C28_8 C20_8 C21_8 C22_8 -111.1(17) . . . . ?
O19_8 C18_8 C22_8 O23_8 89.9(17) . . . . ?
N10_8 C18_8 C22_8 O23_8 -148.0(16) . . . . ?
O19_8 C18_8 C22_8 C21_8 -13.9(16) . . . . ?
N10_8 C18_8 C22_8 C21_8 108.1(15) . . . . ?
O25_8 C21_8 C22_8 O23_8 11.2(18) . . . . ?
C20_8 C21_8 C22_8 O23_8 -107.4(15) . . . . ?
O25_8 C21_8 C22_8 C18_8 117.1(15) . . . . ?
C20_8 C21_8 C22_8 C18_8 -1.5(17) . . . . ?
C18_8 C22_8 O23_8 C24_8 -141.2(18) . . . . ?
C21_8 C22_8 O23_8 C24_8 -36(2) . . . . ?
C22_8 O23_8 C24_8 O25_8 47(2) . . . . ?
C22_8 O23_8 C24_8 C26_8 -70(3) . . . . ?
C22_8 O23_8 C24_8 C27_8 161(3) . . . . ?
C20_8 C21_8 O25_8 C24_8 132.2(16) . . . . ?
C22_8 C21_8 O25_8 C24_8 16(2) . . . . ?
O23_8 C24_8 O25_8 C21_8 -39(2) . . . . ?
C26_8 C24_8 O25_8 C21_8 86(2) . . . . ?
C27_8 C24_8 O25_8 C21_8 -150.4(17) . . . . ?
O19_8 C20_8 C28_8 O29_8 62(2) . . . . ?
C21_8 C20_8 C28_8 O29_8 -177.3(16) . . . . ?
C20_8 C28_8 O29_8 Si30_8 -154.9(15) . . . . ?
C28_8 O29_8 Si30_8 C33_8 166.6(17) . . . . ?
C28_8 O29_8 Si30_8 C32_8 41(2) . . . . ?
C28_8 O29_8 Si30_8 C31_8 -75(2) . . . . ?
O29_8 Si30_8 C33_8 C35_8 -63.4(16) . . . . ?
C32_8 Si30_8 C33_8 C35_8 60.8(17) . . . . ?
C31_8 Si30_8 C33_8 C35_8 -177.4(15) . . . . ?
O29_8 Si30_8 C33_8 C36_8 176.7(15) . . . . ?
C32_8 Si30_8 C33_8 C36_8 -59.2(18) . . . . ?
C31_8 Si30_8 C33_8 C36_8 62.6(17) . . . . ?
O29_8 Si30_8 C33_8 C34_8 56.2(18) . . . . ?
C32_8 Si30_8 C33_8 C34_8 -179.7(15) . . . . ?
C31_8 Si30_8 C33_8 C34_8 -57.9(19) . . . . ?
Sr2 O1_9 C2_9 N3_9 37(3) . . . . ?
Sr2 O1_9 C2_9 C7_9 -149.1(16) . . . . ?
O1_9 C2_9 N3_9 C4_9 178(2) . . . . ?
C7_9 C2_9 N3_9 C4_9 3(3) . . . . ?
C2_9 N3_9 C4_9 N11_9 177(2) . . . . ?
C2_9 N3_9 C4_9 N5_9 -7(3) . . . . ?
N11_9 C4_9 N5_9 C6_9 -174(2) . . . . ?
N3_9 C4_9 N5_9 C6_9 10(3) . . . . ?
C4_9 N5_9 C6_9 C7_9 -10(3) . . . . ?
C4_9 N5_9 C6_9 N10_9 -179(2) . . . . ?
N5_9 C6_9 C7_9 C2_9 8(4) . . . . ?
N10_9 C6_9 C7_9 C2_9 177.7(19) . . . . ?
N5_9 C6_9 C7_9 N8_9 -178(2) . . . . ?
N10_9 C6_9 C7_9 N8_9 -8(2) . . . . ?
O1_9 C2_9 C7_9 C6_9 -177(2) . . . . ?
N3_9 C2_9 C7_9 C6_9 -3(3) . . . . ?
O1_9 C2_9 C7_9 N8_9 10(4) . . . . ?
N3_9 C2_9 C7_9 N8_9 -176.2(19) . . . . ?
C6_9 C7_9 N8_9 C9_9 8(2) . . . . ?
C2_9 C7_9 N8_9 C9_9 -178(2) . . . . ?
C7_9 N8_9 C9_9 N10_9 -6(2) . . . . ?
C7_9 N8_9 C9_9 C12_9 179.1(18) . . . . ?
N8_9 C9_9 N10_9 C6_9 1(2) . . . . ?
C12_9 C9_9 N10_9 C6_9 176.1(18) . . . . ?
N8_9 C9_9 N10_9 C18_9 177.3(18) . . . . ?
C12_9 C9_9 N10_9 C18_9 -8(3) . . . . ?
N5_9 C6_9 N10_9 C9_9 175(2) . . . . ?
C7_9 C6_9 N10_9 C9_9 4(2) . . . . ?
N5_9 C6_9 N10_9 C18_9 -1(4) . . . . ?
C7_9 C6_9 N10_9 C18_9 -171(2) . . . . ?
N8_9 C9_9 C12_9 C13_9 34(2) . . . . ?
N10_9 C9_9 C12_9 C13_9 -140.5(18) . . . . ?
N8_9 C9_9 C12_9 C17_9 -143.2(18) . . . . ?
N10_9 C9_9 C12_9 C17_9 42(3) . . . . ?
C17_9 C12_9 C13_9 C14_9 1.5(14) . . . . ?
C9_9 C12_9 C13_9 C14_9 -175.9(16) . . . . ?
C12_9 C13_9 C14_9 C15_9 0.0(15) . . . . ?
C13_9 C14_9 C15_9 C16_9 0(3) . . . . ?
C14_9 C15_9 C16_9 C17_9 -1(4) . . . . ?
C15_9 C16_9 C17_9 C12_9 3(3) . . . . ?
C13_9 C12_9 C17_9 C16_9 -3(2) . . . . ?
C9_9 C12_9 C17_9 C16_9 174.6(19) . . . . ?
C9_9 N10_9 C18_9 O19_9 -89(2) . . . . ?
C6_9 N10_9 C18_9 O19_9 86(3) . . . . ?
C9_9 N10_9 C18_9 C22_9 154.9(19) . . . . ?
C6_9 N10_9 C18_9 C22_9 -30(3) . . . . ?
N10_9 C18_9 O19_9 C20_9 -106(2) . . . . ?
C22_9 C18_9 O19_9 C20_9 13(2) . . . . ?
C18_9 O19_9 C20_9 C21_9 -8(3) . . . . ?
C18_9 O19_9 C20_9 C28_9 113(2) . . . . ?
O19_9 C20_9 C21_9 O25_9 -116(2) . . . . ?
C28_9 C20_9 C21_9 O25_9 125(2) . . . . ?
O19_9 C20_9 C21_9 C22_9 -1(3) . . . . ?
C28_9 C20_9 C21_9 C22_9 -120(2) . . . . ?
O25_9 C21_9 C22_9 O23_9 21(3) . . . . ?
C20_9 C21_9 C22_9 O23_9 -99(2) . . . . ?
O25_9 C21_9 C22_9 C18_9 129(2) . . . . ?
C20_9 C21_9 C22_9 C18_9 9(2) . . . . ?
O19_9 C18_9 C22_9 O23_9 94.2(18) . . . . ?
N10_9 C18_9 C22_9 O23_9 -145.6(17) . . . . ?
O19_9 C18_9 C22_9 C21_9 -13.0(19) . . . . ?
N10_9 C18_9 C22_9 C21_9 107.2(18) . . . . ?
C21_9 C22_9 O23_9 C24_9 -32(2) . . . . ?
C18_9 C22_9 O23_9 C24_9 -142.3(18) . . . . ?
C22_9 O23_9 C24_9 O25_9 32(2) . . . . ?
C22_9 O23_9 C24_9 C26_9 -87(2) . . . . ?
C22_9 O23_9 C24_9 C27_9 144(2) . . . . ?
O23_9 C24_9 O25_9 C21_9 -18(3) . . . . ?
C26_9 C24_9 O25_9 C21_9 103(3) . . . . ?
C27_9 C24_9 O25_9 C21_9 -130(2) . . . . ?
C20_9 C21_9 O25_9 C24_9 113(2) . . . . ?
C22_9 C21_9 O25_9 C24_9 -2(3) . . . . ?
O19_9 C20_9 C28_9 O29_9 65(3) . . . . ?
C21_9 C20_9 C28_9 O29_9 -177(2) . . . . ?
C20_9 C28_9 O29_9 Si30_9 -118(2) . . . . ?
C28_9 O29_9 Si30_9 C32_9 34(3) . . . . ?
C28_9 O29_9 Si30_9 C31_9 -91(3) . . . . ?
C28_9 O29_9 Si30_9 C33_9 155(2) . . . . ?
Sr2 O1_10 C2_10 N3_10 33(4) . . . . ?
Sr2 O1_10 C2_10 C7_10 -148(2) . . . . ?
O1_10 C2_10 N3_10 C4_10 177(2) . . . . ?
C7_10 C2_10 N3_10 C4_10 -2(4) . . . . ?
C2_10 N3_10 C4_10 N5_10 -4(4) . . . . ?
C2_10 N3_10 C4_10 N11_10 -176(2) . . . . ?
N11_10 C4_10 N5_10 C6_10 177.4(18) . . . . ?
N3_10 C4_10 N5_10 C6_10 6(3) . . . . ?
C4_10 N5_10 C6_10 N10_10 176.9(18) . . . . ?
C4_10 N5_10 C6_10 C7_10 -2(3) . . . . ?
N5_10 C6_10 C7_10 N8_10 177.8(19) . . . . ?
N10_10 C6_10 C7_10 N8_10 -2(3) . . . . ?
N5_10 C6_10 C7_10 C2_10 -3(4) . . . . ?
N10_10 C6_10 C7_10 C2_10 177(2) . . . . ?
O1_10 C2_10 C7_10 C6_10 -174(3) . . . . ?
N3_10 C2_10 C7_10 C6_10 5(4) . . . . ?
O1_10 C2_10 C7_10 N8_10 5(5) . . . . ?
N3_10 C2_10 C7_10 N8_10 -176(3) . . . . ?
C6_10 C7_10 N8_10 C9_10 5(3) . . . . ?
C2_10 C7_10 N8_10 C9_10 -174(3) . . . . ?
C7_10 N8_10 C9_10 N10_10 -7(3) . . . . ?
C7_10 N8_10 C9_10 C12_10 -179(2) . . . . ?
N5_10 C6_10 N10_10 C9_10 178.5(19) . . . . ?
C7_10 C6_10 N10_10 C9_10 -2(2) . . . . ?
N5_10 C6_10 N10_10 C18_10 5(3) . . . . ?
C7_10 C6_10 N10_10 C18_10 -176(2) . . . . ?
N8_10 C9_10 N10_10 C6_10 6(2) . . . . ?
C12_10 C9_10 N10_10 C6_10 178.3(19) . . . . ?
N8_10 C9_10 N10_10 C18_10 179.7(18) . . . . ?
C12_10 C9_10 N10_10 C18_10 -8(3) . . . . ?
N8_10 C9_10 C12_10 C13_10 40(3) . . . . ?
N10_10 C9_10 C12_10 C13_10 -132.3(18) . . . . ?
N8_10 C9_10 C12_10 C17_10 -136(2) . . . . ?
N10_10 C9_10 C12_10 C17_10 52(3) . . . . ?
C17_10 C12_10 C13_10 C14_10 0.2(13) . . . . ?
C9_10 C12_10 C13_10 C14_10 -175.4(16) . . . . ?
C12_10 C13_10 C14_10 C15_10 0.7(15) . . . . ?
C13_10 C14_10 C15_10 C16_10 0(3) . . . . ?
C14_10 C15_10 C16_10 C17_10 -1(3) . . . . ?
C15_10 C16_10 C17_10 C12_10 2(3) . . . . ?
C13_10 C12_10 C17_10 C16_10 -1(2) . . . . ?
C9_10 C12_10 C17_10 C16_10 174.3(17) . . . . ?
C6_10 N10_10 C18_10 O19_10 85(2) . . . . ?
C9_10 N10_10 C18_10 O19_10 -87(2) . . . . ?
C6_10 N10_10 C18_10 C22_10 -35(3) . . . . ?
C9_10 N10_10 C18_10 C22_10 152.6(17) . . . . ?
N10_10 C18_10 O19_10 C20_10 -104.4(15) . . . . ?
C22_10 C18_10 O19_10 C20_10 17.6(17) . . . . ?
C18_10 O19_10 C20_10 C21_10 -13.1(18) . . . . ?
C18_10 O19_10 C20_10 C28_10 103.5(16) . . . . ?
O19_10 C20_10 C21_10 O25_10 -112.2(16) . . . . ?
C28_10 C20_10 C21_10 O25_10 133.3(19) . . . . ?
O19_10 C20_10 C21_10 C22_10 3.1(19) . . . . ?
C28_10 C20_10 C21_10 C22_10 -111.4(19) . . . . ?
O25_10 C21_10 C22_10 O23_10 17.9(19) . . . . ?
C20_10 C21_10 C22_10 O23_10 -102.0(15) . . . . ?
O25_10 C21_10 C22_10 C18_10 126.5(16) . . . . ?
C20_10 C21_10 C22_10 C18_10 6.6(17) . . . . ?
O19_10 C18_10 C22_10 O23_10 91.4(14) . . . . ?
N10_10 C18_10 C22_10 O23_10 -147.6(14) . . . . ?
O19_10 C18_10 C22_10 C21_10 -14.3(16) . . . . ?
N10_10 C18_10 C22_10 C21_10 106.7(15) . . . . ?
C21_10 C22_10 O23_10 C24_10 -32.2(17) . . . . ?
C18_10 C22_10 O23_10 C24_10 -138.3(14) . . . . ?
C22_10 O23_10 C24_10 O25_10 35(2) . . . . ?
C22_10 O23_10 C24_10 C26_10 154.2(15) . . . . ?
C22_10 O23_10 C24_10 C27_10 -78.4(17) . . . . ?
O23_10 C24_10 O25_10 C21_10 -21(2) . . . . ?
C26_10 C24_10 O25_10 C21_10 -140.1(18) . . . . ?
C27_10 C24_10 O25_10 C21_10 92.4(18) . . . . ?
C20_10 C21_10 O25_10 C24_10 118.2(18) . . . . ?
C22_10 C21_10 O25_10 C24_10 2(2) . . . . ?
O19_10 C20_10 C28_10 O29_10 112(3) . . . . ?
C21_10 C20_10 C28_10 O29_10 -132(3) . . . . ?
C20_10 C28_10 O29_10 Si30_10 147(3) . . . . ?
C33_10 Si30_10 O29_10 C28_10 151(4) . . . . ?
C31_10 Si30_10 O29_10 C28_10 -89(5) . . . . ?
C32_10 Si30_10 O29_10 C28_10 30(5) . . . . ?
O29_10 Si30_10 C33_10 C35_10 -59(3) . . . . ?
C31_10 Si30_10 C33_10 C35_10 177(2) . . . . ?
C32_10 Si30_10 C33_10 C35_10 67(2) . . . . ?
O29_10 Si30_10 C33_10 C36_10 177(2) . . . . ?
C31_10 Si30_10 C33_10 C36_10 53(3) . . . . ?
C32_10 Si30_10 C33_10 C36_10 -56(3) . . . . ?
O29_10 Si30_10 C33_10 C34_10 59(3) . . . . ?
C31_10 Si30_10 C33_10 C34_10 -64(2) . . . . ?
C32_10 Si30_10 C33_10 C34_10 -174(2) . . . . ?
Sr2 O1_11 C2_11 N3_11 32(3) . . . . ?
Sr2 O1_11 C2_11 C7_11 -141.7(15) . . . . ?
O1_11 C2_11 N3_11 C4_11 178.9(17) . . . . ?
C7_11 C2_11 N3_11 C4_11 -7(3) . . . . ?
C2_11 N3_11 C4_11 N11_11 178.3(17) . . . . ?
C2_11 N3_11 C4_11 N5_11 1(3) . . . . ?
N11_11 C4_11 N5_11 C6_11 -176.3(18) . . . . ?
N3_11 C4_11 N5_11 C6_11 1(3) . . . . ?
C4_11 N5_11 C6_11 C7_11 3(3) . . . . ?
C4_11 N5_11 C6_11 N10_11 175.6(19) . . . . ?
N5_11 C6_11 C7_11 N8_11 -178(2) . . . . ?
N10_11 C6_11 C7_11 N8_11 8(2) . . . . ?
N5_11 C6_11 C7_11 C2_11 -9(3) . . . . ?
N10_11 C6_11 C7_11 C2_11 176.8(17) . . . . ?
O1_11 C2_11 C7_11 C6_11 -176(2) . . . . ?
N3_11 C2_11 C7_11 C6_11 10(3) . . . . ?
O1_11 C2_11 C7_11 N8_11 -9(4) . . . . ?
N3_11 C2_11 C7_11 N8_11 177(2) . . . . ?
C6_11 C7_11 N8_11 C9_11 -9(2) . . . . ?
C2_11 C7_11 N8_11 C9_11 -177(2) . . . . ?
C7_11 N8_11 C9_11 N10_11 7(3) . . . . ?
C7_11 N8_11 C9_11 C12_11 174(2) . . . . ?
N8_11 C9_11 N10_11 C6_11 -2(3) . . . . ?
C12_11 C9_11 N10_11 C6_11 -169(2) . . . . ?
N8_11 C9_11 N10_11 C18_11 177.6(19) . . . . ?
C12_11 C9_11 N10_11 C18_11 11(3) . . . . ?
N5_11 C6_11 N10_11 C9_11 -177(2) . . . . ?
C7_11 C6_11 N10_11 C9_11 -4(2) . . . . ?
N5_11 C6_11 N10_11 C18_11 3(3) . . . . ?
C7_11 C6_11 N10_11 C18_11 176.6(18) . . . . ?
N8_11 C9_11 C12_11 C13_11 50(3) . . . . ?
N10_11 C9_11 C12_11 C13_11 -145(2) . . . . ?
N8_11 C9_11 C12_11 C17_11 -132(2) . . . . ?
N10_11 C9_11 C12_11 C17_11 34(3) . . . . ?
C17_11 C12_11 C13_11 C14_11 0.8(15) . . . . ?
C9_11 C12_11 C13_11 C14_11 179.4(16) . . . . ?
C12_11 C13_11 C14_11 C15_11 0.6(16) . . . . ?
C13_11 C14_11 C15_11 C16_11 -2(3) . . . . ?
C14_11 C15_11 C16_11 C17_11 1(4) . . . . ?
C13_11 C12_11 C17_11 C16_11 -1(3) . . . . ?
C9_11 C12_11 C17_11 C16_11 -180(2) . . . . ?
C15_11 C16_11 C17_11 C12_11 0(4) . . . . ?
C9_11 N10_11 C18_11 O19_11 -91(2) . . . . ?
C6_11 N10_11 C18_11 O19_11 89(2) . . . . ?
C9_11 N10_11 C18_11 C22_11 149.6(19) . . . . ?
C6_11 N10_11 C18_11 C22_11 -31(3) . . . . ?
N10_11 C18_11 O19_11 C20_11 -108.1(18) . . . . ?
C22_11 C18_11 O19_11 C20_11 15(2) . . . . ?
C18_11 O19_11 C20_11 C21_11 -11(2) . . . . ?
C18_11 O19_11 C20_11 C28_11 107(2) . . . . ?
O19_11 C20_11 C21_11 O25_11 -113.5(18) . . . . ?
C28_11 C20_11 C21_11 O25_11 137.2(19) . . . . ?
O19_11 C20_11 C21_11 C22_11 3(2) . . . . ?
C28_11 C20_11 C21_11 C22_11 -107(2) . . . . ?
O25_11 C21_11 C22_11 O23_11 12(2) . . . . ?
C20_11 C21_11 C22_11 O23_11 -107.2(17) . . . . ?
O25_11 C21_11 C22_11 C18_11 125.3(16) . . . . ?
C20_11 C21_11 C22_11 C18_11 5.7(19) . . . . ?
O19_11 C18_11 C22_11 O23_11 96.9(17) . . . . ?
N10_11 C18_11 C22_11 O23_11 -141.7(17) . . . . ?
O19_11 C18_11 C22_11 C21_11 -12.2(18) . . . . ?
N10_11 C18_11 C22_11 C21_11 109.2(18) . . . . ?
C21_11 C22_11 O23_11 C24_11 -9(2) . . . . ?
C18_11 C22_11 O23_11 C24_11 -120.0(19) . . . . ?
C22_11 O23_11 C24_11 O25_11 3(3) . . . . ?
C22_11 O23_11 C24_11 C26_11 -126(2) . . . . ?
C22_11 O23_11 C24_11 C27_11 115(2) . . . . ?
O23_11 C24_11 O25_11 C21_11 6(3) . . . . ?
C26_11 C24_11 O25_11 C21_11 134(3) . . . . ?
C27_11 C24_11 O25_11 C21_11 -104(2) . . . . ?
C22_11 C21_11 O25_11 C24_11 -12(2) . . . . ?
C20_11 C21_11 O25_11 C24_11 106(2) . . . . ?
O19_11 C20_11 C28_11 O29_11 176(2) . . . . ?
C21_11 C20_11 C28_11 O29_11 -72(3) . . . . ?
C20_11 C28_11 O29_11 Si30_11 -153.7(19) . . . . ?
C28_11 O29_11 Si30_11 C32_11 143(3) . . . . ?
C28_11 O29_11 Si30_11 C33_11 -100(3) . . . . ?
C28_11 O29_11 Si30_11 C31_11 19(3) . . . . ?
O29_11 Si30_11 C33_11 C35_11 -65(2) . . . . ?
C32_11 Si30_11 C33_11 C35_11 50(3) . . . . ?
C31_11 Si30_11 C33_11 C35_11 179(2) . . . . ?
O29_11 Si30_11 C33_11 C34_11 67(2) . . . . ?
C32_11 Si30_11 C33_11 C34_11 -178(2) . . . . ?
C31_11 Si30_11 C33_11 C34_11 -48(3) . . . . ?
O29_11 Si30_11 C33_11 C36_11 178.1(18) . . . . ?
C32_11 Si30_11 C33_11 C36_11 -67(2) . . . . ?
C31_11 Si30_11 C33_11 C36_11 63(2) . . . . ?
Sr2 O1_12 C2_12 N3_12 35(2) . . . . ?
Sr2 O1_12 C2_12 C7_12 -144.8(14) . . . . ?
O1_12 C2_12 N3_12 C4_12 -179.5(16) . . . . ?
C7_12 C2_12 N3_12 C4_12 0(2) . . . . ?
C2_12 N3_12 C4_12 N11_12 177.8(18) . . . . ?
C2_12 N3_12 C4_12 N5_12 -2(3) . . . . ?
N11_12 C4_12 N5_12 C6_12 -174.5(18) . . . . ?
N3_12 C4_12 N5_12 C6_12 5(2) . . . . ?
C4_12 N5_12 C6_12 N10_12 -175.1(16) . . . . ?
C4_12 N5_12 C6_12 C7_12 -8(3) . . . . ?
N5_12 C6_12 C7_12 N8_12 -174.2(17) . . . . ?
N10_12 C6_12 C7_12 N8_12 -5.1(19) . . . . ?
N5_12 C6_12 C7_12 C2_12 7(3) . . . . ?
N10_12 C6_12 C7_12 C2_12 175.8(15) . . . . ?
O1_12 C2_12 C7_12 N8_12 -1(3) . . . . ?
N3_12 C2_12 C7_12 N8_12 178.9(16) . . . . ?
O1_12 C2_12 C7_12 C6_12 177.5(16) . . . . ?
N3_12 C2_12 C7_12 C6_12 -2(2) . . . . ?
C6_12 C7_12 N8_12 C9_12 4.5(18) . . . . ?
C2_12 C7_12 N8_12 C9_12 -176.5(17) . . . . ?
C7_12 N8_12 C9_12 N10_12 -2.2(18) . . . . ?
C7_12 N8_12 C9_12 C12_12 175.8(14) . . . . ?
N8_12 C9_12 N10_12 C6_12 -0.9(18) . . . . ?
C12_12 C9_12 N10_12 C6_12 -178.8(15) . . . . ?
N8_12 C9_12 N10_12 C18_12 -178.9(14) . . . . ?
C12_12 C9_12 N10_12 C18_12 3(3) . . . . ?
N5_12 C6_12 N10_12 C9_12 173.3(16) . . . . ?
C7_12 C6_12 N10_12 C9_12 3.6(18) . . . . ?
N5_12 C6_12 N10_12 C18_12 -9(3) . . . . ?
C7_12 C6_12 N10_12 C18_12 -178.5(15) . . . . ?
N8_12 C9_12 C12_12 C13_12 46.6(19) . . . . ?
N10_12 C9_12 C12_12 C13_12 -135.8(15) . . . . ?
N8_12 C9_12 C12_12 C17_12 -129.3(15) . . . . ?
N10_12 C9_12 C12_12 C17_12 48(2) . . . . ?
C17_12 C12_12 C13_12 C14_12 -0.4(11) . . . . ?
C9_12 C12_12 C13_12 C14_12 -176.4(12) . . . . ?
C12_12 C13_12 C14_12 C15_12 -1.2(13) . . . . ?
C13_12 C14_12 C15_12 C16_12 3(2) . . . . ?
C14_12 C15_12 C16_12 C17_12 -4(2) . . . . ?
C15_12 C16_12 C17_12 C12_12 2(2) . . . . ?
C13_12 C12_12 C17_12 C16_12 0.0(18) . . . . ?
C9_12 C12_12 C17_12 C16_12 176.0(13) . . . . ?
C9_12 N10_12 C18_12 O19_12 -101.7(18) . . . . ?
C6_12 N10_12 C18_12 O19_12 80.7(19) . . . . ?
C9_12 N10_12 C18_12 C22_12 138.7(16) . . . . ?
C6_12 N10_12 C18_12 C22_12 -39(2) . . . . ?
N10_12 C18_12 O19_12 C20_12 -114.9(13) . . . . ?
C22_12 C18_12 O19_12 C20_12 7.0(17) . . . . ?
C18_12 O19_12 C20_12 C21_12 -9.9(18) . . . . ?
C18_12 O19_12 C20_12 C28_12 116.9(16) . . . . ?
O19_12 C20_12 C21_12 O25_12 -107.7(15) . . . . ?
C28_12 C20_12 C21_12 O25_12 127.4(17) . . . . ?
O19_12 C20_12 C21_12 C22_12 8.3(17) . . . . ?
C28_12 C20_12 C21_12 C22_12 -116.5(16) . . . . ?
O25_12 C21_12 C22_12 O23_12 4.3(17) . . . . ?
C20_12 C21_12 C22_12 O23_12 -117.6(13) . . . . ?
O25_12 C21_12 C22_12 C18_12 117.7(15) . . . . ?
C20_12 C21_12 C22_12 C18_12 -4.2(16) . . . . ?
O19_12 C18_12 C22_12 O23_12 109.2(14) . . . . ?
N10_12 C18_12 C22_12 O23_12 -128.9(14) . . . . ?
O19_12 C18_12 C22_12 C21_12 -1.4(16) . . . . ?
N10_12 C18_12 C22_12 C21_12 120.5(14) . . . . ?
C21_12 C22_12 O23_12 C24_12 -11.1(18) . . . . ?
C18_12 C22_12 O23_12 C24_12 -122.6(15) . . . . ?
C22_12 O23_12 C24_12 O25_12 14(2) . . . . ?
C22_12 O23_12 C24_12 C27_12 153(2) . . . . ?
C22_12 O23_12 C24_12 C26_12 -99.3(19) . . . . ?
O23_12 C24_12 O25_12 C21_12 -11(2) . . . . ?
C27_12 C24_12 O25_12 C21_12 -148(2) . . . . ?
C26_12 C24_12 O25_12 C21_12 99(2) . . . . ?
C20_12 C21_12 O25_12 C24_12 120.4(17) . . . . ?
C22_12 C21_12 O25_12 C24_12 4(2) . . . . ?
O19_12 C20_12 C28_12 O29_12 59(2) . . . . ?
C21_12 C20_12 C28_12 O29_12 -177.8(15) . . . . ?
C20_12 C28_12 O29_12 Si30_12 -122.7(16) . . . . ?
C33_12 Si30_12 O29_12 C28_12 -161.6(18) . . . . ?
C32_12 Si30_12 O29_12 C28_12 75(2) . . . . ?
C31_12 Si30_12 O29_12 C28_12 -42(2) . . . . ?
O29_12 Si30_12 C33_12 C36_12 176.8(17) . . . . ?
C32_12 Si30_12 C33_12 C36_12 -60(2) . . . . ?
C31_12 Si30_12 C33_12 C36_12 60(2) . . . . ?
O29_12 Si30_12 C33_12 C34_12 55(2) . . . . ?
C32_12 Si30_12 C33_12 C34_12 177.5(18) . . . . ?
C31_12 Si30_12 C33_12 C34_12 -61.9(19) . . . . ?
O29_12 Si30_12 C33_12 C35_12 -58(2) . . . . ?
C32_12 Si30_12 C33_12 C35_12 64.7(18) . . . . ?
C31_12 Si30_12 C33_12 C35_12 -174.8(18) . . . . ?
Sr2 O1_13 C2_13 N3_13 41(2) . . . . ?
Sr2 O1_13 C2_13 C7_13 -139.4(16) . . . . ?
O1_13 C2_13 N3_13 C4_13 -178.8(17) . . . . ?
C7_13 C2_13 N3_13 C4_13 1(3) . . . . ?
C2_13 N3_13 C4_13 N11_13 179.1(18) . . . . ?
C2_13 N3_13 C4_13 N5_13 -5(3) . . . . ?
N11_13 C4_13 N5_13 C6_13 -179.8(18) . . . . ?
N3_13 C4_13 N5_13 C6_13 5(3) . . . . ?
C4_13 N5_13 C6_13 C7_13 -1(3) . . . . ?
C4_13 N5_13 C6_13 N10_13 172.2(18) . . . . ?
N5_13 C6_13 C7_13 C2_13 -3(3) . . . . ?
N10_13 C6_13 C7_13 C2_13 -177.0(17) . . . . ?
N5_13 C6_13 C7_13 N8_13 177.4(18) . . . . ?
N10_13 C6_13 C7_13 N8_13 3(2) . . . . ?
O1_13 C2_13 C7_13 C6_13 -177.5(19) . . . . ?
N3_13 C2_13 C7_13 C6_13 2(3) . . . . ?
O1_13 C2_13 C7_13 N8_13 2(4) . . . . ?
N3_13 C2_13 C7_13 N8_13 -178(2) . . . . ?
C6_13 C7_13 N8_13 C9_13 -2(2) . . . . ?
C2_13 C7_13 N8_13 C9_13 179(2) . . . . ?
C7_13 N8_13 C9_13 N10_13 -1(2) . . . . ?
C7_13 N8_13 C9_13 C12_13 -178.7(19) . . . . ?
N5_13 C6_13 N10_13 C9_13 -178.0(18) . . . . ?
C7_13 C6_13 N10_13 C9_13 -4(2) . . . . ?
N5_13 C6_13 N10_13 C18_13 7(3) . . . . ?
C7_13 C6_13 N10_13 C18_13 -178.9(17) . . . . ?
N8_13 C9_13 N10_13 C6_13 3(2) . . . . ?
C12_13 C9_13 N10_13 C6_13 -179.3(18) . . . . ?
N8_13 C9_13 N10_13 C18_13 178.3(18) . . . . ?
C12_13 C9_13 N10_13 C18_13 -4(3) . . . . ?
N8_13 C9_13 C12_13 C13_13 41(3) . . . . ?
N10_13 C9_13 C12_13 C13_13 -136.7(17) . . . . ?
N8_13 C9_13 C12_13 C17_13 -140(2) . . . . ?
N10_13 C9_13 C12_13 C17_13 42(3) . . . . ?
C17_13 C12_13 C13_13 C14_13 0.8(14) . . . . ?
C9_13 C12_13 C13_13 C14_13 179.5(17) . . . . ?
C12_13 C13_13 C14_13 C15_13 -0.2(15) . . . . ?
C13_13 C14_13 C15_13 C16_13 0(2) . . . . ?
C14_13 C15_13 C16_13 C17_13 0(3) . . . . ?
C15_13 C16_13 C17_13 C12_13 0(3) . . . . ?
C13_13 C12_13 C17_13 C16_13 -1(2) . . . . ?
C9_13 C12_13 C17_13 C16_13 -179.4(18) . . . . ?
C6_13 N10_13 C18_13 O19_13 77(2) . . . . ?
C9_13 N10_13 C18_13 O19_13 -98(2) . . . . ?
C6_13 N10_13 C18_13 C22_13 -44(2) . . . . ?
C9_13 N10_13 C18_13 C22_13 141.3(18) . . . . ?
N10_13 C18_13 O19_13 C20_13 -129.1(14) . . . . ?
C22_13 C18_13 O19_13 C20_13 -5.2(18) . . . . ?
C18_13 O19_13 C20_13 C28_13 117(2) . . . . ?
C18_13 O19_13 C20_13 C21_13 -10.5(18) . . . . ?
O19_13 C20_13 C21_13 O25_13 -89.4(15) . . . . ?
C28_13 C20_13 C21_13 O25_13 145.3(16) . . . . ?
O19_13 C20_13 C21_13 C22_13 22.1(18) . . . . ?
C28_13 C20_13 C21_13 C22_13 -103.2(18) . . . . ?
O19_13 C18_13 C22_13 O23_13 129.6(14) . . . . ?
N10_13 C18_13 C22_13 O23_13 -109.4(15) . . . . ?
O19_13 C18_13 C22_13 C21_13 18.3(16) . . . . ?
N10_13 C18_13 C22_13 C21_13 139.2(14) . . . . ?
O25_13 C21_13 C22_13 O23_13 -25.8(18) . . . . ?
C20_13 C21_13 C22_13 O23_13 -140.6(14) . . . . ?
O25_13 C21_13 C22_13 C18_13 90.8(15) . . . . ?
C20_13 C21_13 C22_13 C18_13 -24.0(16) . . . . ?
C18_13 C22_13 O23_13 C24_13 -104.6(15) . . . . ?
C21_13 C22_13 O23_13 C24_13 4.4(18) . . . . ?
C22_13 O23_13 C24_13 O25_13 19.1(18) . . . . ?
C22_13 O23_13 C24_13 C27_13 134(2) . . . . ?
C22_13 O23_13 C24_13 C26_13 -94(2) . . . . ?
O23_13 C24_13 O25_13 C21_13 -34.8(16) . . . . ?
C27_13 C24_13 O25_13 C21_13 -152.0(16) . . . . ?
C26_13 C24_13 O25_13 C21_13 81.5(17) . . . . ?
C20_13 C21_13 O25_13 C24_13 149.2(14) . . . . ?
C22_13 C21_13 O25_13 C24_13 36.2(17) . . . . ?
O19_13 C20_13 C28_13 O29_13 -179(2) . . . . ?
C21_13 C20_13 C28_13 O29_13 -57(3) . . . . ?
C20_13 C28_13 O29_13 Si30_13 160(2) . . . . ?
C28_13 O29_13 Si30_13 C33_13 -48(3) . . . . ?
C28_13 O29_13 Si30_13 C31_13 98(3) . . . . ?
C28_13 O29_13 Si30_13 C32_13 -164(3) . . . . ?
O29_13 Si30_13 C33_13 C34_13 70(2) . . . . ?
C31_13 Si30_13 C33_13 C34_13 -74(2) . . . . ?
C32_13 Si30_13 C33_13 C34_13 -177.7(17) . . . . ?
O29_13 Si30_13 C33_13 C35_13 -45(2) . . . . ?
C31_13 Si30_13 C33_13 C35_13 171(2) . . . . ?
C32_13 Si30_13 C33_13 C35_13 67(2) . . . . ?
O29_13 Si30_13 C33_13 C36_13 -173(2) . . . . ?
C31_13 Si30_13 C33_13 C36_13 43(3) . . . . ?
C32_13 Si30_13 C33_13 C36_13 -61(2) . . . . ?
Sr2 O1_14 C2_14 N3_14 34(3) . . . . ?
Sr2 O1_14 C2_14 C7_14 -136.2(19) . . . . ?
O1_14 C2_14 N3_14 C4_14 175(2) . . . . ?
C7_14 C2_14 N3_14 C4_14 -14(3) . . . . ?
C2_14 N3_14 C4_14 N5_14 12(4) . . . . ?
C2_14 N3_14 C4_14 N11_14 178(2) . . . . ?
N3_14 C4_14 N5_14 C6_14 -1(4) . . . . ?
N11_14 C4_14 N5_14 C6_14 -168(2) . . . . ?
C4_14 N5_14 C6_14 C7_14 -7(4) . . . . ?
C4_14 N5_14 C6_14 N10_14 176(2) . . . . ?
N5_14 C6_14 C7_14 C2_14 4(4) . . . . ?
N10_14 C6_14 C7_14 C2_14 -177.8(19) . . . . ?
N5_14 C6_14 C7_14 N8_14 -179(2) . . . . ?
N10_14 C6_14 C7_14 N8_14 -1(2) . . . . ?
O1_14 C2_14 C7_14 C6_14 177(2) . . . . ?
N3_14 C2_14 C7_14 C6_14 6(3) . . . . ?
O1_14 C2_14 C7_14 N8_14 0(4) . . . . ?
N3_14 C2_14 C7_14 N8_14 -171(2) . . . . ?
C6_14 C7_14 N8_14 C9_14 -1(2) . . . . ?
C2_14 C7_14 N8_14 C9_14 176(2) . . . . ?
C7_14 N8_14 C9_14 N10_14 2(2) . . . . ?
C7_14 N8_14 C9_14 C12_14 176.4(17) . . . . ?
N8_14 C9_14 N10_14 C6_14 -2(2) . . . . ?
C12_14 C9_14 N10_14 C6_14 -176.8(18) . . . . ?
N8_14 C9_14 N10_14 C18_14 -179.7(18) . . . . ?
C12_14 C9_14 N10_14 C18_14 6(3) . . . . ?
N5_14 C6_14 N10_14 C9_14 180(2) . . . . ?
C7_14 C6_14 N10_14 C9_14 2(2) . . . . ?
N5_14 C6_14 N10_14 C18_14 -3(3) . . . . ?
C7_14 C6_14 N10_14 C18_14 179.1(18) . . . . ?
N8_14 C9_14 C12_14 C13_14 49(2) . . . . ?
N10_14 C9_14 C12_14 C13_14 -137.4(18) . . . . ?
N8_14 C9_14 C12_14 C17_14 -134.2(19) . . . . ?
N10_14 C9_14 C12_14 C17_14 40(3) . . . . ?
C17_14 C12_14 C13_14 C14_14 1.1(14) . . . . ?
C9_14 C12_14 C13_14 C14_14 178.2(15) . . . . ?
C12_14 C13_14 C14_14 C15_14 -0.7(16) . . . . ?
C13_14 C14_14 C15_14 C16_14 2(3) . . . . ?
C14_14 C15_14 C16_14 C17_14 -4(4) . . . . ?
C13_14 C12_14 C17_14 C16_14 -3(2) . . . . ?
C9_14 C12_14 C17_14 C16_14 -180.0(18) . . . . ?
C15_14 C16_14 C17_14 C12_14 5(3) . . . . ?
C9_14 N10_14 C18_14 O19_14 -102(2) . . . . ?
C6_14 N10_14 C18_14 O19_14 81(2) . . . . ?
C9_14 N10_14 C18_14 C22_14 137.4(19) . . . . ?
C6_14 N10_14 C18_14 C22_14 -39(3) . . . . ?
N10_14 C18_14 O19_14 C20_14 -117.9(17) . . . . ?
C22_14 C18_14 O19_14 C20_14 4.7(19) . . . . ?
C18_14 O19_14 C20_14 C28_14 115(2) . . . . ?
C18_14 O19_14 C20_14 C21_14 -7(2) . . . . ?
C28_14 C20_14 C21_14 O25_14 132(3) . . . . ?
O19_14 C20_14 C21_14 O25_14 -108.0(19) . . . . ?
C28_14 C20_14 C21_14 C22_14 -114(3) . . . . ?
O19_14 C20_14 C21_14 C22_14 5(2) . . . . ?
O25_14 C21_14 C22_14 O23_14 -6(2) . . . . ?
C20_14 C21_14 C22_14 O23_14 -122.5(17) . . . . ?
O25_14 C21_14 C22_14 C18_14 113.5(16) . . . . ?
C20_14 C21_14 C22_14 C18_14 -2.7(19) . . . . ?
O19_14 C18_14 C22_14 O23_14 114.5(15) . . . . ?
N10_14 C18_14 C22_14 O23_14 -120.2(15) . . . . ?
O19_14 C18_14 C22_14 C21_14 -1.2(17) . . . . ?
N10_14 C18_14 C22_14 C21_14 124.1(16) . . . . ?
C21_14 C22_14 O23_14 C24_14 13(2) . . . . ?
C18_14 C22_14 O23_14 C24_14 -106.0(16) . . . . ?
C22_14 O23_14 C24_14 O25_14 -14(2) . . . . ?
C22_14 O23_14 C24_14 C26_14 -149(2) . . . . ?
C22_14 O23_14 C24_14 C27_14 99(2) . . . . ?
O23_14 C24_14 O25_14 C21_14 10(2) . . . . ?
C26_14 C24_14 O25_14 C21_14 135(2) . . . . ?
C27_14 C24_14 O25_14 C21_14 -101(2) . . . . ?
C22_14 C21_14 O25_14 C24_14 -2(2) . . . . ?
C20_14 C21_14 O25_14 C24_14 109.3(19) . . . . ?
O19_14 C20_14 C28_14 O29_14 70(3) . . . . ?
C21_14 C20_14 C28_14 O29_14 -170(2) . . . . ?
C20_14 C28_14 O29_14 Si30_14 179(3) . . . . ?
C32_14 Si30_14 O29_14 C28_14 -30(3) . . . . ?
C33_14 Si30_14 O29_14 C28_14 99(3) . . . . ?
C31_14 Si30_14 O29_14 C28_14 -150(3) . . . . ?
O29_14 Si30_14 C33_14 C36_14 169(2) . . . . ?
C32_14 Si30_14 C33_14 C36_14 -59(3) . . . . ?
C31_14 Si30_14 C33_14 C36_14 65(3) . . . . ?
O29_14 Si30_14 C33_14 C35_14 -74(3) . . . . ?
C32_14 Si30_14 C33_14 C35_14 59(3) . . . . ?
C31_14 Si30_14 C33_14 C35_14 -177(2) . . . . ?
O29_14 Si30_14 C33_14 C34_14 57(3) . . . . ?
C32_14 Si30_14 C33_14 C34_14 -171(3) . . . . ?
C31_14 Si30_14 C33_14 C34_14 -47(3) . . . . ?
Sr2 O1_15 C2_15 N3_15 41(3) . . . . ?
Sr2 O1_15 C2_15 C7_15 -138.1(15) . . . . ?
O1_15 C2_15 N3_15 C4_15 178.4(19) . . . . ?
C7_15 C2_15 N3_15 C4_15 -2(3) . . . . ?
C2_15 N3_15 C4_15 N5_15 1(3) . . . . ?
C2_15 N3_15 C4_15 N11_15 179.6(19) . . . . ?
N3_15 C4_15 N5_15 C6_15 -1(3) . . . . ?
N11_15 C4_15 N5_15 C6_15 180.0(18) . . . . ?
C4_15 N5_15 C6_15 C7_15 4(3) . . . . ?
C4_15 N5_15 C6_15 N10_15 174.1(18) . . . . ?
N5_15 C6_15 C7_15 N8_15 176.5(17) . . . . ?
N10_15 C6_15 C7_15 N8_15 5.0(19) . . . . ?
N5_15 C6_15 C7_15 C2_15 -6(3) . . . . ?
N10_15 C6_15 C7_15 C2_15 -177.3(16) . . . . ?
O1_15 C2_15 C7_15 C6_15 -176.5(19) . . . . ?
N3_15 C2_15 C7_15 C6_15 4(2) . . . . ?
O1_15 C2_15 C7_15 N8_15 1(3) . . . . ?
N3_15 C2_15 C7_15 N8_15 -178.4(17) . . . . ?
C6_15 C7_15 N8_15 C9_15 -5(2) . . . . ?
C2_15 C7_15 N8_15 C9_15 177.5(19) . . . . ?
C7_15 N8_15 C9_15 N10_15 3.1(19) . . . . ?
C7_15 N8_15 C9_15 C12_15 -177.0(16) . . . . ?
C7_15 C6_15 N10_15 C9_15 -2.9(18) . . . . ?
N5_15 C6_15 N10_15 C9_15 -174.8(17) . . . . ?
C7_15 C6_15 N10_15 C18_15 171.4(17) . . . . ?
N5_15 C6_15 N10_15 C18_15 -1(3) . . . . ?
N8_15 C9_15 N10_15 C6_15 0(2) . . . . ?
C12_15 C9_15 N10_15 C6_15 179.9(16) . . . . ?
N8_15 C9_15 N10_15 C18_15 -175.1(16) . . . . ?
C12_15 C9_15 N10_15 C18_15 5(3) . . . . ?
N8_15 C9_15 C12_15 C13_15 38(2) . . . . ?
N10_15 C9_15 C12_15 C13_15 -141.8(16) . . . . ?
N8_15 C9_15 C12_15 C17_15 -141.0(18) . . . . ?
N10_15 C9_15 C12_15 C17_15 39(3) . . . . ?
C17_15 C12_15 C13_15 C14_15 -0.6(14) . . . . ?
C9_15 C12_15 C13_15 C14_15 -179.9(15) . . . . ?
C12_15 C13_15 C14_15 C15_15 1.5(15) . . . . ?
C13_15 C14_15 C15_15 C16_15 -1(3) . . . . ?
C14_15 C15_15 C16_15 C17_15 0(3) . . . . ?
C15_15 C16_15 C17_15 C12_15 1(3) . . . . ?
C13_15 C12_15 C17_15 C16_15 -1(2) . . . . ?
C9_15 C12_15 C17_15 C16_15 178.6(18) . . . . ?
C6_15 N10_15 C18_15 O19_15 91(2) . . . . ?
C9_15 N10_15 C18_15 O19_15 -95.7(19) . . . . ?
C6_15 N10_15 C18_15 C22_15 -28(3) . . . . ?
C9_15 N10_15 C18_15 C22_15 145.2(16) . . . . ?
N10_15 C18_15 O19_15 C20_15 -108.6(16) . . . . ?
C22_15 C18_15 O19_15 C20_15 14.1(19) . . . . ?
C18_15 O19_15 C20_15 C28_15 103.7(19) . . . . ?
C18_15 O19_15 C20_15 C21_15 -18(2) . . . . ?
O19_15 C20_15 C21_15 O25_15 -100.2(19) . . . . ?
C28_15 C20_15 C21_15 O25_15 140(2) . . . . ?
O19_15 C20_15 C21_15 C22_15 13(2) . . . . ?
C28_15 C20_15 C21_15 C22_15 -106.5(19) . . . . ?
O25_15 C21_15 C22_15 O23_15 -2(2) . . . . ?
C20_15 C21_15 C22_15 O23_15 -125.2(16) . . . . ?
O25_15 C21_15 C22_15 C18_15 118.0(19) . . . . ?
C20_15 C21_15 C22_15 C18_15 -5.3(19) . . . . ?
O19_15 C18_15 C22_15 O23_15 109.9(17) . . . . ?
N10_15 C18_15 C22_15 O23_15 -128.7(16) . . . . ?
O19_15 C18_15 C22_15 C21_15 -4.6(18) . . . . ?
N10_15 C18_15 C22_15 C21_15 116.8(17) . . . . ?
C21_15 C22_15 O23_15 C24_15 14(2) . . . . ?
C18_15 C22_15 O23_15 C24_15 -100.8(18) . . . . ?
C22_15 O23_15 C24_15 O25_15 -20(2) . . . . ?
C22_15 O23_15 C24_15 C27_15 99(2) . . . . ?
C22_15 O23_15 C24_15 C26_15 -137(2) . . . . ?
O23_15 C24_15 O25_15 C21_15 19(3) . . . . ?
C27_15 C24_15 O25_15 C21_15 -98(3) . . . . ?
C26_15 C24_15 O25_15 C21_15 132(2) . . . . ?
C22_15 C21_15 O25_15 C24_15 -11(3) . . . . ?
C20_15 C21_15 O25_15 C24_15 104(2) . . . . ?
O19_15 C20_15 C28_15 O29_15 60(2) . . . . ?
C21_15 C20_15 C28_15 O29_15 178.8(19) . . . . ?
C20_15 C28_15 O29_15 Si30_15 -150.7(18) . . . . ?
C28_15 O29_15 Si30_15 C33_15 167(2) . . . . ?
C28_15 O29_15 Si30_15 C31_15 -76(3) . . . . ?
C28_15 O29_15 Si30_15 C32_15 47(3) . . . . ?
O29_15 Si30_15 C33_15 C35_15 -67(2) . . . . ?
C31_15 Si30_15 C33_15 C35_15 179(2) . . . . ?
C32_15 Si30_15 C33_15 C35_15 52(3) . . . . ?
O29_15 Si30_15 C33_15 C34_15 63(2) . . . . ?
C31_15 Si30_15 C33_15 C34_15 -51(3) . . . . ?
C32_15 Si30_15 C33_15 C34_15 -179(2) . . . . ?
O29_15 Si30_15 C33_15 C36_15 179.0(19) . . . . ?
C31_15 Si30_15 C33_15 C36_15 65(2) . . . . ?
C32_15 Si30_15 C33_15 C36_15 -62(2) . . . . ?
Sr2 O1_16 C2_16 N3_16 43(2) . . . . ?
Sr2 O1_16 C2_16 C7_16 -140.0(14) . . . . ?
O1_16 C2_16 N3_16 C4_16 179.0(15) . . . . ?
C7_16 C2_16 N3_16 C4_16 1(2) . . . . ?
C2_16 N3_16 C4_16 N5_16 -6(3) . . . . ?
C2_16 N3_16 C4_16 N11_16 176.5(15) . . . . ?
N11_16 C4_16 N5_16 C6_16 -177.1(15) . . . . ?
N3_16 C4_16 N5_16 C6_16 6(2) . . . . ?
C4_16 N5_16 C6_16 N10_16 178.4(17) . . . . ?
C4_16 N5_16 C6_16 C7_16 -1(3) . . . . ?
N5_16 C6_16 C7_16 N8_16 -179.0(17) . . . . ?
N10_16 C6_16 C7_16 N8_16 2(2) . . . . ?
N5_16 C6_16 C7_16 C2_16 -4(3) . . . . ?
N10_16 C6_16 C7_16 C2_16 177.1(16) . . . . ?
O1_16 C2_16 C7_16 N8_16 0(3) . . . . ?
N3_16 C2_16 C7_16 N8_16 177.5(18) . . . . ?
O1_16 C2_16 C7_16 C6_16 -174.4(17) . . . . ?
N3_16 C2_16 C7_16 C6_16 3(2) . . . . ?
C6_16 C7_16 N8_16 C9_16 -1(2) . . . . ?
C2_16 C7_16 N8_16 C9_16 -175(2) . . . . ?
C7_16 N8_16 C9_16 N10_16 -1(2) . . . . ?
C7_16 N8_16 C9_16 C12_16 -174.6(18) . . . . ?
N5_16 C6_16 N10_16 C9_16 178.8(18) . . . . ?
C7_16 C6_16 N10_16 C9_16 -2(2) . . . . ?
N5_16 C6_16 N10_16 C18_16 2(3) . . . . ?
C7_16 C6_16 N10_16 C18_16 -178.4(17) . . . . ?
N8_16 C9_16 N10_16 C6_16 2(2) . . . . ?
C12_16 C9_16 N10_16 C6_16 175.4(18) . . . . ?
N8_16 C9_16 N10_16 C18_16 178.3(17) . . . . ?
C12_16 C9_16 N10_16 C18_16 -8(3) . . . . ?
N8_16 C9_16 C12_16 C17_16 -141(2) . . . . ?
N10_16 C9_16 C12_16 C17_16 46(3) . . . . ?
N8_16 C9_16 C12_16 C13_16 36(3) . . . . ?
N10_16 C9_16 C12_16 C13_16 -137.2(18) . . . . ?
C17_16 C12_16 C13_16 C14_16 1.7(17) . . . . ?
C9_16 C12_16 C13_16 C14_16 -175.5(18) . . . . ?
C12_16 C13_16 C14_16 C15_16 -2.1(17) . . . . ?
C13_16 C14_16 C15_16 C16_16 8(3) . . . . ?
C14_16 C15_16 C16_16 C17_16 -14(4) . . . . ?
C13_16 C12_16 C17_16 C16_16 -7(3) . . . . ?
C9_16 C12_16 C17_16 C16_16 170(2) . . . . ?
C15_16 C16_16 C17_16 C12_16 14(4) . . . . ?
C6_16 N10_16 C18_16 O19_16 91.3(19) . . . . ?
C9_16 N10_16 C18_16 O19_16 -85(2) . . . . ?
C6_16 N10_16 C18_16 C22_16 -23(2) . . . . ?
C9_16 N10_16 C18_16 C22_16 160.7(17) . . . . ?
N10_16 C18_16 O19_16 C20_16 -95.9(13) . . . . ?
C22_16 C18_16 O19_16 C20_16 25.4(16) . . . . ?
C18_16 O19_16 C20_16 C28_16 101.4(15) . . . . ?
C18_16 O19_16 C20_16 C21_16 -21.2(16) . . . . ?
O19_16 C20_16 C21_16 O25_16 -104.9(13) . . . . ?
C28_16 C20_16 C21_16 O25_16 133.6(15) . . . . ?
O19_16 C20_16 C21_16 C22_16 6.8(14) . . . . ?
C28_16 C20_16 C21_16 C22_16 -114.6(15) . . . . ?
O25_16 C21_16 C22_16 O23_16 9.9(14) . . . . ?
C20_16 C21_16 C22_16 O23_16 -105.6(12) . . . . ?
O25_16 C21_16 C22_16 C18_16 123.1(11) . . . . ?
C20_16 C21_16 C22_16 C18_16 7.5(14) . . . . ?
O19_16 C18_16 C22_16 O23_16 93.1(14) . . . . ?
N10_16 C18_16 C22_16 O23_16 -148.9(14) . . . . ?
O19_16 C18_16 C22_16 C21_16 -19.3(14) . . . . ?
N10_16 C18_16 C22_16 C21_16 98.7(15) . . . . ?
C21_16 C22_16 O23_16 C24_16 -27.5(14) . . . . ?
C18_16 C22_16 O23_16 C24_16 -140.7(12) . . . . ?
C22_16 O23_16 C24_16 O25_16 35.8(13) . . . . ?
C22_16 O23_16 C24_16 C27_16 152.5(15) . . . . ?
C22_16 O23_16 C24_16 C26_16 -80.4(15) . . . . ?
C20_16 C21_16 O25_16 C24_16 124.3(13) . . . . ?
C22_16 C21_16 O25_16 C24_16 12.1(14) . . . . ?
O23_16 C24_16 O25_16 C21_16 -30.1(14) . . . . ?
C27_16 C24_16 O25_16 C21_16 -147.4(12) . . . . ?
C26_16 C24_16 O25_16 C21_16 87.4(13) . . . . ?
O19_16 C20_16 C28_16 O29_16 67.5(18) . . . . ?
C21_16 C20_16 C28_16 O29_16 -174.1(14) . . . . ?
C20_16 C28_16 O29_16 Si30_16 -148.2(18) . . . . ?
C33_16 Si30_16 O29_16 C28_16 169(2) . . . . ?
C32_16 Si30_16 O29_16 C28_16 40(3) . . . . ?
C31_16 Si30_16 O29_16 C28_16 -73(2) . . . . ?
O29_16 Si30_16 C33_16 C36_16 -179.3(18) . . . . ?
C32_16 Si30_16 C33_16 C36_16 -53(3) . . . . ?
C31_16 Si30_16 C33_16 C36_16 65(2) . . . . ?
O29_16 Si30_16 C33_16 C34_16 56(2) . . . . ?
C32_16 Si30_16 C33_16 C34_16 -179(2) . . . . ?
C31_16 Si30_16 C33_16 C34_16 -60(2) . . . . ?
O29_16 Si30_16 C33_16 C35_16 -67(2) . . . . ?
C32_16 Si30_16 C33_16 C35_16 59(2) . . . . ?
C31_16 Si30_16 C33_16 C35_16 177.7(18) . . . . ?
O41_21 C42_21 C43_21 C44_21 -171.3(19) . . . . ?
C47_21 C42_21 C43_21 C44_21 5(3) . . . . ?
O41_21 C42_21 C43_21 N51_21 13(3) . . . . ?
C47_21 C42_21 C43_21 N51_21 -171.2(19) . . . . ?
N51_21 C43_21 C44_21 C45_21 173(2) . . . . ?
C42_21 C43_21 C44_21 C45_21 -3(3) . . . . ?
C43_21 C44_21 C45_21 C46_21 2(3) . . . . ?
C43_21 C44_21 C45_21 N54_21 -174.7(18) . . . . ?
C44_21 C45_21 C46_21 C47_21 -3(3) . . . . ?
N54_21 C45_21 C46_21 C47_21 173.9(15) . . . . ?
C45_21 C46_21 C47_21 N48_21 -176.0(16) . . . . ?
C45_21 C46_21 C47_21 C42_21 5(3) . . . . ?
O41_21 C42_21 C47_21 C46_21 170.4(16) . . . . ?
C43_21 C42_21 C47_21 C46_21 -6(2) . . . . ?
O41_21 C42_21 C47_21 N48_21 -9(2) . . . . ?
C43_21 C42_21 C47_21 N48_21 175.2(16) . . . . ?
C46_21 C47_21 N48_21 O49_21 139.5(16) . . . . ?
C42_21 C47_21 N48_21 O49_21 -41(2) . . . . ?
C46_21 C47_21 N48_21 O50_21 -39(2) . . . . ?
C42_21 C47_21 N48_21 O50_21 140.0(17) . . . . ?
C44_21 C43_21 N51_21 O52_21 153(3) . . . . ?
C42_21 C43_21 N51_21 O52_21 -31(4) . . . . ?
C44_21 C43_21 N51_21 O53_21 -24(4) . . . . ?
C42_21 C43_21 N51_21 O53_21 152(3) . . . . ?
C44_21 C45_21 N54_21 O56_21 -177.4(19) . . . . ?
C46_21 C45_21 N54_21 O56_21 6(2) . . . . ?
C44_21 C45_21 N54_21 O55_21 -7(3) . . . . ?
C46_21 C45_21 N54_21 O55_21 176.4(18) . . . . ?
O41_22 C42_22 C43_22 C44_22 -173(3) . . . . ?
C47_22 C42_22 C43_22 C44_22 3(4) . . . . ?
O41_22 C42_22 C43_22 N51_22 9(4) . . . . ?
C47_22 C42_22 C43_22 N51_22 -176(2) . . . . ?
C42_22 C43_22 C44_22 C45_22 0(4) . . . . ?
N51_22 C43_22 C44_22 C45_22 179(2) . . . . ?
C43_22 C44_22 C45_22 N54_22 179(2) . . . . ?
C43_22 C44_22 C45_22 C46_22 0(4) . . . . ?
C44_22 C45_22 C46_22 C47_22 -2(3) . . . . ?
N54_22 C45_22 C46_22 C47_22 178.4(18) . . . . ?
C45_22 C46_22 C47_22 N48_22 -179(2) . . . . ?
C45_22 C46_22 C47_22 C42_22 5(3) . . . . ?
O41_22 C42_22 C47_22 C46_22 170(2) . . . . ?
C43_22 C42_22 C47_22 C46_22 -5(3) . . . . ?
O41_22 C42_22 C47_22 N48_22 -6(4) . . . . ?
C43_22 C42_22 C47_22 N48_22 179(2) . . . . ?
C46_22 C47_22 N48_22 O50_22 -47(3) . . . . ?
C42_22 C47_22 N48_22 O50_22 130(3) . . . . ?
C46_22 C47_22 N48_22 O49_22 136(2) . . . . ?
C42_22 C47_22 N48_22 O49_22 -48(3) . . . . ?
C44_22 C43_22 N51_22 O52_22 -139(3) . . . . ?
C42_22 C43_22 N51_22 O52_22 40(4) . . . . ?
C44_22 C43_22 N51_22 O53_22 38(3) . . . . ?
C42_22 C43_22 N51_22 O53_22 -143(3) . . . . ?
C44_22 C45_22 N54_22 O55_22 -6(3) . . . . ?
C46_22 C45_22 N54_22 O55_22 173(2) . . . . ?
C44_22 C45_22 N54_22 O56_22 176(2) . . . . ?
C46_22 C45_22 N54_22 O56_22 -5(3) . . . . ?
O41_23 C42_23 C43_23 C44_23 -178(2) . . . . ?
C47_23 C42_23 C43_23 C44_23 2(3) . . . . ?
O41_23 C42_23 C43_23 N51_23 -2(3) . . . . ?
C47_23 C42_23 C43_23 N51_23 177(2) . . . . ?
N51_23 C43_23 C44_23 C45_23 173(2) . . . . ?
C42_23 C43_23 C44_23 C45_23 -11(3) . . . . ?
C43_23 C44_23 C45_23 C46_23 10(3) . . . . ?
C43_23 C44_23 C45_23 N54_23 -173(2) . . . . ?
C44_23 C45_23 C46_23 C47_23 1(3) . . . . ?
N54_23 C45_23 C46_23 C47_23 -175.9(16) . . . . ?
C45_23 C46_23 C47_23 C42_23 -12(3) . . . . ?
C45_23 C46_23 C47_23 N48_23 176.0(16) . . . . ?
O41_23 C42_23 C47_23 C46_23 -170.1(19) . . . . ?
C43_23 C42_23 C47_23 C46_23 10(3) . . . . ?
O41_23 C42_23 C47_23 N48_23 2(3) . . . . ?
C43_23 C42_23 C47_23 N48_23 -177.7(17) . . . . ?
C46_23 C47_23 N48_23 O49_23 -166.0(16) . . . . ?
C42_23 C47_23 N48_23 O49_23 21(2) . . . . ?
C46_23 C47_23 N48_23 O50_23 15(2) . . . . ?
C42_23 C47_23 N48_23 O50_23 -157.4(17) . . . . ?
C44_23 C43_23 N51_23 O52_23 147(3) . . . . ?
C42_23 C43_23 N51_23 O52_23 -29(3) . . . . ?
C44_23 C43_23 N51_23 O53_23 -31(3) . . . . ?
C42_23 C43_23 N51_23 O53_23 153(2) . . . . ?
C46_23 C45_23 N54_23 O56_23 0(3) . . . . ?
C44_23 C45_23 N54_23 O56_23 -176.9(18) . . . . ?
C46_23 C45_23 N54_23 O55_23 -179.7(18) . . . . ?
C44_23 C45_23 N54_23 O55_23 3(3) . . . . ?
O41_24 C42_24 C43_24 C44_24 -170.2(17) . . . . ?
C47_24 C42_24 C43_24 C44_24 5(2) . . . . ?
O41_24 C42_24 C43_24 N51_24 6(2) . . . . ?
C47_24 C42_24 C43_24 N51_24 -179.2(15) . . . . ?
N51_24 C43_24 C44_24 C45_24 178.2(17) . . . . ?
C42_24 C43_24 C44_24 C45_24 -6(3) . . . . ?
C43_24 C44_24 C45_24 C46_24 4(3) . . . . ?
C43_24 C44_24 C45_24 N54_24 -178.0(16) . . . . ?
C44_24 C45_24 C46_24 C47_24 -2(3) . . . . ?
N54_24 C45_24 C46_24 C47_24 -180.0(16) . . . . ?
C45_24 C46_24 C47_24 C42_24 2(3) . . . . ?
C45_24 C46_24 C47_24 N48_24 179.7(15) . . . . ?
O41_24 C42_24 C47_24 C46_24 172.3(17) . . . . ?
C43_24 C42_24 C47_24 C46_24 -3(2) . . . . ?
O41_24 C42_24 C47_24 N48_24 -5(2) . . . . ?
C43_24 C42_24 C47_24 N48_24 179.2(14) . . . . ?
C46_24 C47_24 N48_24 O50_24 -32.2(19) . . . . ?
C42_24 C47_24 N48_24 O50_24 145.9(14) . . . . ?
C46_24 C47_24 N48_24 O49_24 147.6(15) . . . . ?
C42_24 C47_24 N48_24 O49_24 -34(2) . . . . ?
C44_24 C43_24 N51_24 O52_24 -145.9(18) . . . . ?
C42_24 C43_24 N51_24 O52_24 38(2) . . . . ?
C44_24 C43_24 N51_24 O53_24 35(2) . . . . ?
C42_24 C43_24 N51_24 O53_24 -140.6(17) . . . . ?
C46_24 C45_24 N54_24 O55_24 171.4(18) . . . . ?
C44_24 C45_24 N54_24 O55_24 -6(3) . . . . ?
C46_24 C45_24 N54_24 O56_24 -2(3) . . . . ?
C44_24 C45_24 N54_24 O56_24 -179(2) . . . . ?
C61_31 C62_31 C63_31 C64_31 177.6(11) . . . . ?
C62_31 C63_31 C64_31 C65_31 173.1(15) . . . . ?
C63_31 C64_31 C65_31 C66_31 176.5(14) . . . . ?
C61_32 C62_32 C63_32 C64_32 180(2) . . . . ?
C62_32 C63_32 C64_32 C65_32 179(4) . . . . ?
C63_32 C64_32 C65_32 C66_32 179(4) . . . . ?
C61_33 C62_33 C63_33 C64_33 179.9(17) . . . . ?
C62_33 C63_33 C64_33 C65_33 178(4) . . . . ?
C63_33 C64_33 C65_33 C66_33 176(4) . . . . ?
C61_34 C62_34 C63_34 C64_34 5(2) . . . . ?
C62_34 C63_34 C64_34 C65_34 -166(3) . . . . ?
C63_34 C64_34 C65_34 C66_34 -178(4) . . . . ?
C66_35^a C65_35^a C64_35^a C63_35^a 179(4) . . . . ?
C65_35^a C64_35^a C63_35^a C62_35^a -180(3) . . . . ?
C64_35^a C63_35^a C62_35^a C61_35^a -180.0(18) . . . . ?
C66_36 C65_36 C64_36 C63_36 161(5) . . . . ?
C65_36 C64_36 C63_36 C62_36 175(3) . . . . ?
C64_36 C63_36 C62_36 C61_36 -179(2) . . . . ?
C66_37 C65_37 C64_37 C63_37 -175(4) . . . . ?
C65_37 C64_37 C63_37 C62_37 -179(3) . . . . ?
C64_37 C63_37 C62_37 C61_37 179(2) . . . . ?
C66_39 C65_39 C64_39 C63_39 179(5) . . . . ?
C65_39 C64_39 C63_39 C62_39 179(3) . . . . ?
C64_39 C63_39 C62_39 C61_39 180(2) . . . . ?
C66_41 C65_41 C64_41 C63_41 179(4) . . . . ?
C65_41 C64_41 C63_41 C62_41 177(4) . . . . ?
C64_41 C63_41 C62_41 C61_41 179(2) . . . . ?
C66_42^b C65_42^b C64_42^b C63_42^b 177(4) . . . . ?
C65_42^b C64_42^b C63_42^b C62_42^b -178(4) . . . . ?
C64_42^b C63_42^b C62_42^b C61_42^b -178.6(19) . . . . ?

_refine_diff_density_max         0.947
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.127


# start Validation Reply Form
_vrf_THETM01_HY-8PhGSrPic        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals diffracted only up to 0.95A resolution
;
_vrf_PLAT602_HY-8PhGSrPic        
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Diffuse electron density visible in voids could not be modeled
reliably.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HY_III_88_2_CGKPIC
_database_code_depnum_ccdc_archive 'CCDC 1871570'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojtas'
;University of South Florida
United States of America
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C166.30 H168 K N40 O49.15 S5.10'
_chemical_formula_weight         3715.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.0812 0.0847 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0444 0.0408 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   56.969(16)
_cell_length_b                   56.969(16)
_cell_length_c                   56.969(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     184889(161)
_cell_formula_units_Z            24
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.165
_cell_measurement_theta_max      10.98

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_F_000             46550
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.016
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            265353
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.018
_diffrn_reflns_theta_max         10.827
_diffrn_reflns_theta_full        10.827
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             24224
_reflns_number_gt                16734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5786 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         24224
_refine_ls_number_parameters     2525
_refine_ls_number_restraints     5791
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.1286
_refine_ls_wR_factor_ref         0.3403
_refine_ls_wR_factor_gt          0.3204
_refine_ls_goodness_of_fit_ref   1.970
_refine_ls_restrained_S_all      1.817
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.00169(8) 0.26412(7) 0.23593(7) 0.0661(12) Uani 1 1 d . U . . .
O1_1 O 0.0270(3) 0.2251(2) 0.2486(2) 0.076(3) Uani 1 1 d D U . . .
C2_1 C 0.0290(4) 0.2053(3) 0.2394(3) 0.072(5) Uani 1 1 d D U . . .
N3_1 N 0.0305(3) 0.2033(3) 0.2148(2) 0.070(4) Uani 1 1 d D U . . .
H3_1 H 0.029203 0.216184 0.206411 0.085 Uiso 1 1 calc R U . . .
C4_1 C 0.0338(4) 0.1828(3) 0.2033(3) 0.067(5) Uani 1 1 d D U . . .
N5_1 N 0.0367(3) 0.1620(3) 0.2137(3) 0.067(4) Uani 1 1 d D U . . .
C6_1 C 0.0339(3) 0.1632(3) 0.2371(3) 0.064(5) Uani 1 1 d D U . . .
C7_1 C 0.0301(4) 0.1830(3) 0.2505(3) 0.070(5) Uani 1 1 d D U . . .
N8_1 N 0.0295(3) 0.1777(3) 0.2743(3) 0.080(5) Uani 1 1 d D U . . .
C9_1 C 0.0331(4) 0.1547(3) 0.2753(3) 0.072(5) Uani 1 1 d D U . . .
N10_1 N 0.0358(3) 0.1451(2) 0.2524(3) 0.067(4) Uani 1 1 d D U . . .
N11_1 N 0.0353(3) 0.1838(3) 0.1798(3) 0.073(5) Uani 1 1 d D U . . .
H11A_1 H 0.038123 0.170940 0.171698 0.088 Uiso 1 1 calc R U . . .
H11B_1 H 0.033480 0.197277 0.172486 0.088 Uiso 1 1 calc R U . . .
C12_1 C 0.0311(4) 0.1417(3) 0.2976(3) 0.078(5) Uani 1 1 d D U . . .
C13_1 C 0.0151(3) 0.1487(3) 0.3132(3) 0.082(6) Uani 1 1 d D U . . .
H13_1 H 0.004644 0.161049 0.309171 0.099 Uiso 1 1 calc R U . . .
C14_1 C 0.0135(4) 0.1384(3) 0.3353(3) 0.089(6) Uani 1 1 d D U . . .
C15_1 C 0.0289(4) 0.1199(4) 0.3410(4) 0.101(7) Uani 1 1 d D U . . .
H15_1 H 0.027688 0.111956 0.355610 0.122 Uiso 1 1 calc R U . . .
C16_1 C 0.0457(4) 0.1137(4) 0.3250(4) 0.093(6) Uani 1 1 d D U . . .
H16_1 H 0.056717 0.101760 0.328825 0.111 Uiso 1 1 calc R U . . .
C17_1 C 0.0468(4) 0.1243(3) 0.3034(3) 0.085(6) Uani 1 1 d D U . . .
H17_1 H 0.058542 0.119735 0.292441 0.102 Uiso 1 1 calc R U . . .
C18_1 C 0.0396(3) 0.1202(3) 0.2481(3) 0.073(4) Uani 1 1 d D U . . .
H18_1 H 0.031379 0.111009 0.260564 0.088 Uiso 1 1 calc R U . . .
O19_1 O 0.0642(2) 0.1154(2) 0.2494(2) 0.083(4) Uani 1 1 d D U . . .
C20_1 C 0.0747(3) 0.1131(4) 0.2267(4) 0.092(5) Uani 1 1 d D U . . .
H20_1 H 0.084975 0.098926 0.226486 0.110 Uiso 1 1 calc R U . . .
C21_1 C 0.0540(3) 0.1095(3) 0.2095(3) 0.084(5) Uani 1 1 d D U . . .
H21_1 H 0.054275 0.120808 0.196127 0.100 Uiso 1 1 calc R U . . .
C22_1 C 0.0317(3) 0.1114(3) 0.2243(3) 0.075(5) Uani 1 1 d D U . . .
H22_1 H 0.019854 0.122091 0.216923 0.090 Uiso 1 1 calc R U . . .
O23_1 O 0.0233(2) 0.0884(2) 0.2265(2) 0.079(4) Uani 1 1 d D U . . .
C24_1 C 0.0319(4) 0.0762(3) 0.2068(4) 0.093(5) Uani 1 1 d D U . . .
O25_1 O 0.0539(3) 0.0859(2) 0.2020(3) 0.097(4) Uani 1 1 d D U . . .
C26_1 C 0.0158(4) 0.0805(5) 0.1860(4) 0.124(9) Uani 1 1 d D U . . .
H26A_1 H 0.000330 0.073752 0.189227 0.186 Uiso 1 1 calc R U . . .
H26B_1 H 0.014268 0.097441 0.183422 0.186 Uiso 1 1 calc R U . . .
H26C_1 H 0.022503 0.073139 0.171989 0.186 Uiso 1 1 calc R U . . .
C27_1 C 0.0349(4) 0.0504(3) 0.2134(5) 0.112(8) Uani 1 1 d D U . . .
H27A_1 H 0.019541 0.043527 0.216847 0.167 Uiso 1 1 calc R U . . .
H27B_1 H 0.042217 0.041978 0.200339 0.167 Uiso 1 1 calc R U . . .
H27C_1 H 0.044970 0.049212 0.227342 0.167 Uiso 1 1 calc R U . . .
C28_1 C 0.0891(4) 0.1344(4) 0.2206(4) 0.103(7) Uani 1 1 d D U . . .
H28A_1^a H 0.096451 0.132591 0.204980 0.124 Uiso 0.5 1 calc R U P A 1
H28B_1^a H 0.079210 0.148712 0.220495 0.124 Uiso 0.5 1 calc R U P A 1
H28A_1^b H 0.079266 0.148746 0.220985 0.124 Uiso 0.5 1 calc R U P B 2
H28B_1^b H 0.102122 0.136386 0.232005 0.124 Uiso 0.5 1 calc R U P B 2
O29_1^a O 0.1071(5) 0.1361(6) 0.2389(6) 0.113(11) Uani 0.5 1 d D U P C 1
O29_1^b O 0.0985(8) 0.1305(7) 0.1967(6) 0.166(16) Uani 0.5 1 d D U P C 2
C30_1 C -0.0040(4) 0.1466(3) 0.3529(3) 0.095(6) Uani 1 1 d D U . . .
H30A_1 H -0.008987 0.133179 0.362698 0.114 Uiso 1 1 calc R U . . .
H30B_1 H -0.018088 0.152558 0.344508 0.114 Uiso 1 1 calc R U . . .
O1_2 O 0.0276(3) 0.2499(2) 0.1972(2) 0.071(3) Uani 1 1 d D U . . .
C2_2 C 0.0283(4) 0.2600(3) 0.1775(3) 0.065(5) Uani 1 1 d D U . . .
N3_2 N 0.0301(3) 0.2838(2) 0.1758(2) 0.062(4) Uani 1 1 d D U . . .
H3_2 H 0.029225 0.292111 0.188852 0.075 Uiso 1 1 calc R U . . .
C4_2 C 0.0330(4) 0.2954(3) 0.1555(3) 0.062(5) Uani 1 1 d D U . . .
N5_2 N 0.0347(3) 0.2854(2) 0.1347(2) 0.063(4) Uani 1 1 d D U . . .
C6_2 C 0.0327(3) 0.2617(3) 0.1362(3) 0.058(4) Uani 1 1 d D U . . .
C7_2 C 0.0289(4) 0.2486(3) 0.1557(3) 0.061(5) Uani 1 1 d D U . . .
N8_2 N 0.0283(3) 0.2248(2) 0.1503(2) 0.058(4) Uani 1 1 d D U . . .
C9_2 C 0.0302(3) 0.2240(3) 0.1275(3) 0.057(4) Uani 1 1 d D U . . .
N10_2 N 0.0332(3) 0.2460(2) 0.1172(2) 0.063(4) Uani 1 1 d D U . . .
N11_2 N 0.0346(3) 0.3189(2) 0.1563(3) 0.074(5) Uani 1 1 d D U . . .
H11A_2 H 0.036656 0.326928 0.143233 0.089 Uiso 1 1 calc R U . . .
H11B_2 H 0.033579 0.326261 0.169802 0.089 Uiso 1 1 calc R U . . .
C12_2 C 0.0293(3) 0.2013(3) 0.1144(3) 0.064(5) Uani 1 1 d D U . . .
C13_2 C 0.0131(3) 0.1853(3) 0.1217(3) 0.074(6) Uani 1 1 d D U . . .
H13_2 H 0.002577 0.189347 0.134042 0.089 Uiso 1 1 calc R U . . .
C14_2 C 0.0117(3) 0.1633(3) 0.1114(3) 0.078(6) Uani 1 1 d D U . . .
C15_2 C 0.0272(4) 0.1581(3) 0.0938(4) 0.091(7) Uani 1 1 d D U . . .
H15_2 H 0.026274 0.143204 0.086412 0.109 Uiso 1 1 calc R U . . .
C16_2 C 0.0441(4) 0.1737(3) 0.0864(4) 0.099(7) Uani 1 1 d D U . . .
H16_2 H 0.055144 0.169399 0.074748 0.119 Uiso 1 1 calc R U . . .
C17_2 C 0.0446(3) 0.1959(3) 0.0964(3) 0.075(6) Uani 1 1 d D U . . .
H17_2 H 0.055366 0.207325 0.090892 0.090 Uiso 1 1 calc R U . . .
C18_2 C 0.0346(3) 0.2512(3) 0.0921(3) 0.066(4) Uani 1 1 d D U . . .
H18_2 H 0.026013 0.238744 0.083290 0.080 Uiso 1 1 calc R U . . .
O19_2 O 0.0582(2) 0.2514(2) 0.0845(2) 0.074(4) Uani 1 1 d D U . . .
C20_2 C 0.0669(3) 0.2750(3) 0.0811(3) 0.073(5) Uani 1 1 d D U . . .
H20_2 H 0.076438 0.275480 0.066418 0.088 Uiso 1 1 calc R U . . .
C21_2 C 0.0450(3) 0.2904(3) 0.0779(4) 0.087(5) Uani 1 1 d D U . . .
H21_2 H 0.046041 0.305165 0.087290 0.104 Uiso 1 1 calc R U . . .
C22_2 C 0.0239(3) 0.2755(3) 0.0854(3) 0.070(4) Uani 1 1 d D U . . .
H22_2 H 0.015340 0.282715 0.098919 0.084 Uiso 1 1 calc R U . . .
O23_2 O 0.0096(3) 0.2734(3) 0.0656(2) 0.103(5) Uani 1 1 d D U . . .
C24_2 C 0.0191(4) 0.2864(5) 0.0467(4) 0.128(8) Uani 1 1 d D U . . .
O25_2 O 0.0412(3) 0.2951(4) 0.0536(3) 0.153(7) Uani 1 1 d D U . . .
C26_2 C 0.0041(5) 0.3066(6) 0.0411(7) 0.226(17) Uani 1 1 d D U . . .
H26A_2 H -0.011399 0.301093 0.036216 0.340 Uiso 1 1 calc R U . . .
H26B_2 H 0.002553 0.316626 0.055009 0.340 Uiso 1 1 calc R U . . .
H26C_2 H 0.011267 0.315687 0.028320 0.340 Uiso 1 1 calc R U . . .
C27_2 C 0.0212(10) 0.2713(8) 0.0251(5) 0.32(2) Uani 1 1 d D U . . .
H27A_2 H 0.005658 0.265485 0.020609 0.479 Uiso 1 1 calc R U . . .
H27B_2 H 0.027733 0.280669 0.012168 0.479 Uiso 1 1 calc R U . . .
H27C_2 H 0.031617 0.258014 0.028317 0.479 Uiso 1 1 calc R U . . .
C28_2 C 0.0823(4) 0.2815(4) 0.1016(4) 0.087(6) Uani 1 1 d D U . . .
H28A_2 H 0.073215 0.280448 0.116403 0.104 Uiso 1 1 calc R U . . .
H28B_2 H 0.095676 0.270458 0.102697 0.104 Uiso 1 1 calc R U . . .
O29_2 O 0.0909(3) 0.3048(3) 0.0988(3) 0.117(6) Uani 1 1 d D U . . .
C30_2 C -0.0068(4) 0.1465(3) 0.1198(4) 0.087(6) Uani 1 1 d D U . . .
H30A_2 H -0.012985 0.137435 0.106314 0.104 Uiso 1 1 calc R U . . .
H30B_2 H -0.020030 0.155412 0.126787 0.104 Uiso 1 1 calc R U . . .
O1_3 O 0.0284(2) 0.3018(2) 0.2222(2) 0.067(3) Uani 1 1 d D U . . .
C2_3 C 0.0297(4) 0.3213(3) 0.2318(3) 0.064(5) Uani 1 1 d D U . . .
N3_3 N 0.0320(3) 0.3229(2) 0.2561(2) 0.066(4) Uani 1 1 d D U . . .
H3_3 H 0.031475 0.309837 0.264414 0.080 Uiso 1 1 calc R U . . .
C4_3 C 0.0351(4) 0.3436(3) 0.2677(3) 0.064(5) Uani 1 1 d D U . . .
N5_3 N 0.0359(3) 0.3647(2) 0.2577(2) 0.064(4) Uani 1 1 d D U . . .
C6_3 C 0.0345(3) 0.3633(3) 0.2342(3) 0.060(5) Uani 1 1 d D U . . .
C7_3 C 0.0308(4) 0.3435(3) 0.2207(3) 0.062(5) Uani 1 1 d D U . . .
N8_3 N 0.0298(3) 0.3493(2) 0.1971(2) 0.064(4) Uani 1 1 d D U . . .
C9_3 C 0.0319(4) 0.3724(3) 0.1963(3) 0.064(5) Uani 1 1 d D U . . .
N10_3 N 0.0346(3) 0.3818(2) 0.2188(2) 0.064(4) Uani 1 1 d D U . . .
N11_3 N 0.0369(3) 0.3424(3) 0.2913(2) 0.068(5) Uani 1 1 d D U . . .
H11A_3 H 0.038613 0.355354 0.299610 0.082 Uiso 1 1 calc R U . . .
H11B_3 H 0.036424 0.328716 0.298410 0.082 Uiso 1 1 calc R U . . .
C12_3 C 0.0311(3) 0.3852(3) 0.1735(3) 0.065(5) Uani 1 1 d D U . . .
C13_3 C 0.0154(3) 0.3784(3) 0.1571(3) 0.072(6) Uani 1 1 d D U . . .
H13_3 H 0.004473 0.366434 0.161022 0.087 Uiso 1 1 calc R U . . .
C14_3 C 0.0145(4) 0.3882(3) 0.1350(3) 0.088(6) Uani 1 1 d D U . . .
C15_3 C 0.0307(4) 0.4047(4) 0.1297(3) 0.091(7) Uani 1 1 d D U . . .
H15_3 H 0.031069 0.410903 0.114222 0.110 Uiso 1 1 calc R U . . .
C16_3 C 0.0467(4) 0.4130(4) 0.1458(3) 0.096(7) Uani 1 1 d D U . . .
H16_3 H 0.057412 0.425150 0.141844 0.115 Uiso 1 1 calc R U . . .
C17_3 C 0.0469(4) 0.4029(3) 0.1684(3) 0.079(6) Uani 1 1 d D U . . .
H17_3 H 0.057622 0.408223 0.179997 0.095 Uiso 1 1 calc R U . . .
C18_3 C 0.0362(3) 0.4072(3) 0.2237(3) 0.066(4) Uani 1 1 d D U . . .
H18_3 H 0.027414 0.415897 0.211308 0.079 Uiso 1 1 calc R U . . .
O19_3 O 0.0603(2) 0.4144(2) 0.2231(2) 0.080(4) Uani 1 1 d D U . . .
C20_3 C 0.0693(3) 0.4188(4) 0.2466(3) 0.082(5) Uani 1 1 d D U . . .
H20_3 H 0.079334 0.433181 0.246606 0.098 Uiso 1 1 calc R U . . .
C21_3 C 0.0473(3) 0.4230(4) 0.2617(4) 0.094(5) Uani 1 1 d D U . . .
H21_3 H 0.048501 0.415969 0.277743 0.112 Uiso 1 1 calc R U . . .
C22_3 C 0.0260(3) 0.4139(3) 0.2478(3) 0.064(4) Uani 1 1 d D U . . .
H22_3 H 0.018384 0.400212 0.255753 0.077 Uiso 1 1 calc R U . . .
O23_3 O 0.0107(2) 0.4331(2) 0.2456(3) 0.088(4) Uani 1 1 d D U . . .
C24_3 C 0.0204(4) 0.4532(3) 0.2552(4) 0.124(7) Uani 1 1 d D U . . .
O25_3 O 0.0432(3) 0.4477(3) 0.2621(4) 0.173(8) Uani 1 1 d D U . . .
C26_3 C 0.0187(9) 0.4713(6) 0.2355(7) 0.29(2) Uani 1 1 d D U . . .
H26A_3 H 0.025329 0.486272 0.240878 0.442 Uiso 1 1 calc R U . . .
H26B_3 H 0.027574 0.465747 0.221831 0.442 Uiso 1 1 calc R U . . .
H26C_3 H 0.002249 0.473551 0.231150 0.442 Uiso 1 1 calc R U . . .
C27_3 C 0.0080(5) 0.4608(6) 0.2770(5) 0.184(13) Uani 1 1 d D U . . .
H27A_3 H 0.015473 0.475093 0.283154 0.277 Uiso 1 1 calc R U . . .
H27B_3 H -0.008468 0.464070 0.273433 0.277 Uiso 1 1 calc R U . . .
H27C_3 H 0.009012 0.448345 0.288805 0.277 Uiso 1 1 calc R U . . .
C28_3 C 0.0837(4) 0.3979(4) 0.2537(4) 0.097(6) Uani 1 1 d D U . . .
H28A_3 H 0.073782 0.383586 0.253557 0.116 Uiso 1 1 calc R U . . .
H28B_3 H 0.096692 0.395577 0.242429 0.116 Uiso 1 1 calc R U . . .
O29_3 O 0.0929(3) 0.4013(3) 0.2764(3) 0.135(7) Uani 1 1 d D U . . .
C30_3 C -0.0045(4) 0.3812(4) 0.1179(4) 0.109(7) Uani 1 1 d D U . . .
H30A_3 H -0.009405 0.395131 0.108758 0.131 Uiso 1 1 calc R U . . .
H30B_3 H -0.018300 0.375403 0.126698 0.131 Uiso 1 1 calc R U . . .
O1_4 O 0.0284(3) 0.2769(2) 0.2735(2) 0.079(4) Uani 1 1 d D U . . .
C2_4 C 0.0304(4) 0.2674(3) 0.2936(3) 0.074(5) Uani 1 1 d D U . . .
N3_4 N 0.0319(3) 0.2429(2) 0.2953(3) 0.076(5) Uani 1 1 d D U . . .
H3_4 H 0.030157 0.234651 0.282403 0.091 Uiso 1 1 calc R U . . .
C4_4 C 0.0360(4) 0.2311(3) 0.3157(3) 0.070(5) Uani 1 1 d D U . . .
N5_4 N 0.0372(3) 0.2411(3) 0.3363(3) 0.067(4) Uani 1 1 d D U . . .
C6_4 C 0.0346(4) 0.2645(3) 0.3352(3) 0.065(5) Uani 1 1 d D U . . .
C7_4 C 0.0317(4) 0.2784(3) 0.3154(3) 0.070(5) Uani 1 1 d D U . . .
N8_4 N 0.0307(3) 0.3018(2) 0.3211(2) 0.069(4) Uani 1 1 d D U . . .
C9_4 C 0.0323(4) 0.3026(3) 0.3442(3) 0.068(5) Uani 1 1 d D U . . .
N10_4 N 0.0354(3) 0.2802(2) 0.3539(2) 0.065(4) Uani 1 1 d D U . . .
N11_4 N 0.0373(3) 0.2077(2) 0.3141(3) 0.077(5) Uani 1 1 d D U . . .
H11A_4 H 0.038821 0.199166 0.326897 0.093 Uiso 1 1 calc R U . . .
H11B_4 H 0.036509 0.200807 0.300293 0.093 Uiso 1 1 calc R U . . .
C12_4 C 0.0322(3) 0.3248(3) 0.3575(3) 0.078(5) Uani 1 1 d D U . . .
C13_4 C 0.0171(3) 0.3418(3) 0.3503(3) 0.072(5) Uani 1 1 d D U . . .
H13_4 H 0.006782 0.338642 0.337555 0.086 Uiso 1 1 calc R U . . .
C14_4 C 0.0162(3) 0.3640(3) 0.3614(3) 0.083(6) Uani 1 1 d D U . . .
C15_4 C 0.0315(4) 0.3682(4) 0.3799(4) 0.099(7) Uani 1 1 d D U . . .
H15_4 H 0.030859 0.382778 0.388025 0.118 Uiso 1 1 calc R U . . .
C16_4 C 0.0474(4) 0.3513(4) 0.3867(4) 0.099(7) Uani 1 1 d D U . . .
H16_4 H 0.058416 0.354757 0.398758 0.119 Uiso 1 1 calc R U . . .
C17_4 C 0.0477(4) 0.3297(4) 0.3764(4) 0.100(7) Uani 1 1 d D U . . .
H17_4 H 0.058237 0.318014 0.381786 0.120 Uiso 1 1 calc R U . . .
C18_4 C 0.0370(3) 0.2748(3) 0.3786(3) 0.074(5) Uani 1 1 d D U . . .
H18_4 H 0.028481 0.287261 0.387620 0.089 Uiso 1 1 calc R U . . .
O19_4 O 0.0605(3) 0.2744(3) 0.3860(2) 0.092(4) Uani 1 1 d D U . . .
C20_4 C 0.0690(3) 0.2507(3) 0.3885(4) 0.089(5) Uani 1 1 d D U . . .
H20_4 H 0.078042 0.249615 0.403519 0.107 Uiso 1 1 calc R U . . .
C21_4 C 0.0473(3) 0.2349(3) 0.3903(3) 0.082(5) Uani 1 1 d D U . . .
H21_4 H 0.048260 0.221321 0.379251 0.098 Uiso 1 1 calc R U . . .
C22_4 C 0.0263(3) 0.2506(3) 0.3849(3) 0.084(5) Uani 1 1 d D U . . .
H22_4 H 0.017054 0.244172 0.371440 0.101 Uiso 1 1 calc R U . . .
O23_4 O 0.0129(3) 0.2511(3) 0.4049(3) 0.125(6) Uani 1 1 d D U . . .
C24_4 C 0.0240(4) 0.2394(4) 0.4236(3) 0.094(6) Uani 1 1 d D U . . .
O25_4 O 0.0435(3) 0.2272(3) 0.4140(2) 0.105(5) Uani 1 1 d D U . . .
C26_4 C 0.0319(5) 0.2562(6) 0.4420(5) 0.176(13) Uani 1 1 d D U . . .
H26A_4 H 0.039649 0.247520 0.454708 0.264 Uiso 1 1 calc R U . . .
H26B_4 H 0.043041 0.267400 0.435152 0.264 Uiso 1 1 calc R U . . .
H26C_4 H 0.018343 0.264652 0.448251 0.264 Uiso 1 1 calc R U . . .
C27_4 C 0.0048(4) 0.2225(5) 0.4320(5) 0.139(10) Uani 1 1 d D U . . .
H27A_4 H 0.010656 0.213191 0.445235 0.208 Uiso 1 1 calc R U . . .
H27B_4 H -0.009013 0.231477 0.436997 0.208 Uiso 1 1 calc R U . . .
H27C_4 H 0.000364 0.211935 0.419127 0.208 Uiso 1 1 calc R U . . .
C28_4 C 0.0851(4) 0.2442(5) 0.3684(4) 0.105(7) Uani 1 1 d D U . . .
H28A_4^a H 0.076308 0.245387 0.353429 0.126 Uiso 0.5 1 calc R U P D 1
H28B_4^a H 0.098283 0.255516 0.367715 0.126 Uiso 0.5 1 calc R U P D 1
H28A_4^b H 0.089893 0.227594 0.370012 0.126 Uiso 0.5 1 calc R U P E 2
H28B_4^b H 0.076473 0.245850 0.353376 0.126 Uiso 0.5 1 calc R U P E 2
O29_4^a O 0.0940(6) 0.2216(6) 0.3707(7) 0.137(13) Uani 0.5 1 d D U P F 1
O29_4^b O 0.1057(6) 0.2588(7) 0.3678(7) 0.152(15) Uani 0.5 1 d D U P F 2
C30_4 C -0.0010(4) 0.3819(4) 0.3520(3) 0.095(6) Uani 1 1 d D U . . .
H30A_4 H -0.006078 0.392149 0.365016 0.114 Uiso 1 1 calc R U . . .
H30B_4 H -0.015057 0.373492 0.346088 0.114 Uiso 1 1 calc R U . . .
O1_5 O -0.0251(3) 0.2247(2) 0.2288(2) 0.078(3) Uani 1 1 d D U . . .
C2_5 C -0.0275(4) 0.2070(3) 0.2419(3) 0.072(5) Uani 1 1 d D U . . .
N3_5 N -0.0286(3) 0.2092(3) 0.2661(2) 0.077(5) Uani 1 1 d D U . . .
H3_5 H -0.026861 0.223336 0.272062 0.092 Uiso 1 1 calc R U . . .
C4_5 C -0.0322(4) 0.1911(3) 0.2812(3) 0.078(6) Uani 1 1 d D U . . .
N5_5 N -0.0341(3) 0.1689(3) 0.2747(3) 0.080(5) Uani 1 1 d D U . . .
C6_5 C -0.0317(4) 0.1664(3) 0.2512(3) 0.067(5) Uani 1 1 d D U . . .
C7_5 C -0.0290(4) 0.1834(3) 0.2345(3) 0.067(5) Uani 1 1 d D U . . .
N8_5 N -0.0276(3) 0.1740(3) 0.2119(3) 0.072(4) Uani 1 1 d D U . . .
C9_5 C -0.0294(4) 0.1515(3) 0.2152(3) 0.067(5) Uani 1 1 d D U . . .
N10_5 N -0.0326(3) 0.1453(2) 0.2390(2) 0.072(4) Uani 1 1 d D U . . .
N11_5 N -0.0337(4) 0.1956(3) 0.3046(3) 0.094(6) Uani 1 1 d D U . . .
H11A_5 H -0.035839 0.184077 0.314595 0.113 Uiso 1 1 calc R U . . .
H11B_5 H -0.032463 0.210163 0.309698 0.113 Uiso 1 1 calc R U . . .
C12_5 C -0.0302(3) 0.1344(3) 0.1957(3) 0.072(5) Uani 1 1 d D U . . .
C13_5 C -0.0150(3) 0.1387(3) 0.1775(3) 0.079(6) Uani 1 1 d D U . . .
H13_5 H -0.004821 0.151862 0.178359 0.095 Uiso 1 1 calc R U . . .
C14_5 C -0.0143(3) 0.1243(3) 0.1576(3) 0.078(6) Uani 1 1 d D U . . .
C15_5 C -0.0302(4) 0.1055(3) 0.1566(3) 0.084(6) Uani 1 1 d D U . . .
H15_5 H -0.030425 0.095769 0.143121 0.101 Uiso 1 1 calc R U . . .
C16_5 C -0.0457(4) 0.1008(4) 0.1750(3) 0.086(6) Uani 1 1 d D U . . .
H16_5 H -0.056009 0.087715 0.174355 0.103 Uiso 1 1 calc R U . . .
C17_5 C -0.0457(4) 0.1157(3) 0.1939(3) 0.082(6) Uani 1 1 d D U . . .
H17_5 H -0.056700 0.113093 0.206185 0.098 Uiso 1 1 calc R U . . .
C18_5 C -0.0352(3) 0.1219(3) 0.2482(3) 0.079(5) Uani 1 1 d D U . . .
H18_5 H -0.027142 0.110715 0.237298 0.095 Uiso 1 1 calc R U . . .
O19_5 O -0.0587(3) 0.1150(2) 0.2503(2) 0.090(4) Uani 1 1 d D U . . .
C20_5 C -0.0671(3) 0.1155(4) 0.2742(3) 0.091(5) Uani 1 1 d D U . . .
H20_5 H -0.076113 0.100700 0.277120 0.110 Uiso 1 1 calc R U . . .
C21_5 C -0.0448(3) 0.1151(3) 0.2896(3) 0.082(5) Uani 1 1 d D U . . .
H21_5 H -0.045588 0.127956 0.301605 0.098 Uiso 1 1 calc R U . . .
C22_5 C -0.0242(3) 0.1192(3) 0.2731(3) 0.083(5) Uani 1 1 d D U . . .
H22_5 H -0.015276 0.133609 0.277574 0.099 Uiso 1 1 calc R U . . .
O23_5 O -0.0099(3) 0.0991(3) 0.2752(3) 0.111(5) Uani 1 1 d D U . . .
C24_5 C -0.0214(4) 0.0811(3) 0.2886(4) 0.105(6) Uani 1 1 d D U . . .
O25_5 O -0.0402(3) 0.0932(3) 0.3008(3) 0.112(5) Uani 1 1 d D U . . .
C26_5 C -0.0321(5) 0.0636(5) 0.2719(6) 0.180(13) Uani 1 1 d D U . . .
H26A_5 H -0.039964 0.051212 0.280762 0.271 Uiso 1 1 calc R U . . .
H26B_5 H -0.043475 0.071579 0.261736 0.271 Uiso 1 1 calc R U . . .
H26C_5 H -0.019648 0.056704 0.262155 0.271 Uiso 1 1 calc R U . . .
C27_5 C -0.0028(5) 0.0716(5) 0.3052(5) 0.161(11) Uani 1 1 d D U . . .
H27A_5 H -0.009599 0.059184 0.314911 0.241 Uiso 1 1 calc R U . . .
H27B_5 H 0.010288 0.065260 0.296025 0.241 Uiso 1 1 calc R U . . .
H27C_5 H 0.002907 0.084335 0.315281 0.241 Uiso 1 1 calc R U . . .
C28_5 C -0.0830(4) 0.1359(4) 0.2793(5) 0.115(8) Uani 1 1 d D U . . .
H28A_5^a H -0.074153 0.150798 0.277721 0.138 Uiso 0.5 1 calc R U P G 1
H28B_5^a H -0.096194 0.136149 0.268058 0.138 Uiso 0.5 1 calc R U P G 1
H28A_5^b H -0.087004 0.135880 0.296236 0.138 Uiso 0.5 1 calc R U P H 2
H28B_5^b H -0.074529 0.150703 0.275885 0.138 Uiso 0.5 1 calc R U P H 2
O29_5^a O -0.0916(8) 0.1337(6) 0.3025(6) 0.151(15) Uani 0.5 1 d D U P I 1
O29_5^b O -0.1042(6) 0.1351(7) 0.2657(9) 0.169(17) Uani 0.5 1 d D U P I 2
C30_5 C 0.0037(4) 0.1292(4) 0.1386(3) 0.090(6) Uani 1 1 d D U . . .
H30A_5 H 0.008330 0.114337 0.130924 0.107 Uiso 1 1 calc R U . . .
H30B_5 H 0.017908 0.136278 0.145725 0.107 Uiso 1 1 calc R U . . .
O1_6 O -0.0241(3) 0.2719(2) 0.1962(2) 0.076(3) Uani 1 1 d D U . . .
C2_6 C -0.0268(4) 0.2589(3) 0.1782(3) 0.068(5) Uani 1 1 d D U . . .
N3_6 N -0.0284(3) 0.2351(2) 0.1807(2) 0.061(4) Uani 1 1 d D U . . .
H3_6 H -0.026895 0.229147 0.194858 0.073 Uiso 1 1 calc R U . . .
C4_6 C -0.0321(4) 0.2200(3) 0.1627(3) 0.067(5) Uani 1 1 d D U . . .
N5_6 N -0.0344(3) 0.2269(2) 0.1401(3) 0.063(4) Uani 1 1 d D U . . .
C6_6 C -0.0325(3) 0.2500(3) 0.1375(3) 0.060(4) Uani 1 1 d D U . . .
C7_6 C -0.0281(4) 0.2663(3) 0.1548(3) 0.065(5) Uani 1 1 d D U . . .
N8_6 N -0.0278(3) 0.2890(2) 0.1453(2) 0.063(4) Uani 1 1 d D U . . .
C9_6 C -0.0318(3) 0.2859(3) 0.1228(3) 0.060(4) Uani 1 1 d D U . . .
N10_6 N -0.0344(3) 0.2626(2) 0.1166(2) 0.062(4) Uani 1 1 d D U . . .
N11_6 N -0.0337(3) 0.1967(2) 0.1678(3) 0.074(5) Uani 1 1 d D U . . .
H11A_6 H -0.036261 0.186485 0.156520 0.088 Uiso 1 1 calc R U . . .
H11B_6 H -0.032293 0.191935 0.182412 0.088 Uiso 1 1 calc R U . . .
C12_6 C -0.0313(3) 0.3058(3) 0.1059(3) 0.070(5) Uani 1 1 d D U . . .
C13_6 C -0.0150(3) 0.3230(3) 0.1099(3) 0.069(5) Uani 1 1 d D U . . .
H13_6 H -0.004257 0.321169 0.122461 0.082 Uiso 1 1 calc R U . . .
C14_6 C -0.0139(4) 0.3430(3) 0.0960(3) 0.091(6) Uani 1 1 d D U . . .
C15_6 C -0.0301(4) 0.3451(4) 0.0781(4) 0.106(8) Uani 1 1 d D U . . .
H15_6 H -0.029672 0.358487 0.068151 0.127 Uiso 1 1 calc R U . . .
C16_6 C -0.0473(5) 0.3278(4) 0.0742(4) 0.122(9) Uani 1 1 d D U . . .
H16_6 H -0.058484 0.329651 0.062016 0.147 Uiso 1 1 calc R U . . .
C17_6 C -0.0478(4) 0.3084(3) 0.0882(3) 0.089(7) Uani 1 1 d D U . . .
H17_6 H -0.059430 0.296649 0.085843 0.107 Uiso 1 1 calc R U . . .
C18_6 C -0.0390(3) 0.2536(3) 0.0931(3) 0.068(4) Uani 1 1 d D U . . .
H18_6 H -0.031522 0.264259 0.081288 0.082 Uiso 1 1 calc R U . . .
O19_6 O -0.0635(2) 0.2528(2) 0.0889(2) 0.082(4) Uani 1 1 d D U . . .
C20_6 C -0.0725(3) 0.2289(3) 0.0899(4) 0.099(6) Uani 1 1 d D U . . .
H20_6 H -0.082707 0.225898 0.075983 0.118 Uiso 1 1 calc R U . . .
C21_6 C -0.0512(3) 0.2125(3) 0.0891(4) 0.092(5) Uani 1 1 d D U . . .
H21_6 H -0.051110 0.201297 0.102630 0.110 Uiso 1 1 calc R U . . .
C22_6 C -0.0298(3) 0.2285(3) 0.0892(3) 0.072(4) Uani 1 1 d D U . . .
H22_6 H -0.017824 0.223710 0.101170 0.087 Uiso 1 1 calc R U . . .
O23_6 O -0.0212(3) 0.2270(3) 0.0657(3) 0.120(5) Uani 1 1 d D U . . .
C24_6 C -0.0303(5) 0.2069(4) 0.0543(4) 0.131(8) Uani 1 1 d D U . . .
O25_6 O -0.0505(3) 0.2008(3) 0.0675(3) 0.134(6) Uani 1 1 d D U . . .
C26_6 C -0.0340(9) 0.2088(7) 0.0286(4) 0.264(19) Uani 1 1 d D U . . .
H26A_6 H -0.040327 0.193988 0.022584 0.396 Uiso 1 1 calc R U . . .
H26B_6 H -0.045031 0.221551 0.025279 0.396 Uiso 1 1 calc R U . . .
H26C_6 H -0.018936 0.212119 0.020899 0.396 Uiso 1 1 calc R U . . .
C27_6 C -0.0136(5) 0.1857(4) 0.0583(6) 0.168(11) Uani 1 1 d D U . . .
H27A_6 H -0.019942 0.171810 0.050425 0.253 Uiso 1 1 calc R U . . .
H27B_6 H 0.001938 0.189370 0.051852 0.253 Uiso 1 1 calc R U . . .
H27C_6 H -0.012177 0.182594 0.075175 0.253 Uiso 1 1 calc R U . . .
C28_6 C -0.0866(4) 0.2259(4) 0.1121(5) 0.128(8) Uani 1 1 d D U . . .
H28A_6 H -0.076473 0.228379 0.126023 0.153 Uiso 1 1 calc R U . . .
H28B_6 H -0.099497 0.237544 0.112589 0.153 Uiso 1 1 calc R U . . .
O29_6 O -0.0961(4) 0.2025(4) 0.1124(6) 0.207(11) Uani 1 1 d D U . . .
C30_6 C 0.0042(4) 0.3616(3) 0.1006(3) 0.101(7) Uani 1 1 d D U . . .
H30A_6 H 0.008755 0.368920 0.085545 0.121 Uiso 1 1 calc R U . . .
H30B_6 H 0.018399 0.354043 0.107310 0.121 Uiso 1 1 calc R U . . .
O1_7 O -0.0230(2) 0.3055(2) 0.2431(2) 0.072(3) Uani 1 1 d D U . . .
C2_7 C -0.0262(3) 0.3231(3) 0.2304(3) 0.063(5) Uani 1 1 d D U . . .
N3_7 N -0.0276(3) 0.3206(3) 0.2065(2) 0.068(4) Uani 1 1 d D U . . .
H3_7 H -0.026182 0.306389 0.200534 0.082 Uiso 1 1 calc R U . . .
C4_7 C -0.0311(4) 0.3389(3) 0.1913(3) 0.065(5) Uani 1 1 d D U . . .
N5_7 N -0.0331(3) 0.3613(3) 0.1980(2) 0.064(4) Uani 1 1 d D U . . .
C6_7 C -0.0306(3) 0.3635(3) 0.2215(3) 0.061(4) Uani 1 1 d D U . . .
C7_7 C -0.0268(3) 0.3460(3) 0.2379(3) 0.060(4) Uani 1 1 d D U . . .
N8_7 N -0.0255(3) 0.3557(3) 0.2607(3) 0.065(4) Uani 1 1 d D U . . .
C9_7 C -0.0288(3) 0.3786(3) 0.2574(3) 0.064(5) Uani 1 1 d D U . . .
N10_7 N -0.0328(2) 0.3844(2) 0.2338(2) 0.057(3) Uani 1 1 d D U . . .
N11_7 N -0.0329(3) 0.3344(3) 0.1681(2) 0.074(5) Uani 1 1 d D U . . .
H11A_7 H -0.035382 0.345995 0.158124 0.089 Uiso 1 1 calc R U . . .
H11B_7 H -0.031673 0.319929 0.162885 0.089 Uiso 1 1 calc R U . . .
C12_7 C -0.0284(3) 0.3948(3) 0.2777(3) 0.065(5) Uani 1 1 d D U . . .
C13_7 C -0.0115(3) 0.3902(3) 0.2943(3) 0.068(5) Uani 1 1 d D U . . .
H13_7 H -0.000739 0.377650 0.291905 0.081 Uiso 1 1 calc R U . . .
C14_7 C -0.0100(3) 0.4036(3) 0.3147(3) 0.085(6) Uani 1 1 d D U . . .
C15_7 C -0.0256(4) 0.4219(4) 0.3179(4) 0.108(8) Uani 1 1 d D U . . .
H15_7 H -0.024597 0.431297 0.331596 0.129 Uiso 1 1 calc R U . . .
C16_7 C -0.0429(4) 0.4266(4) 0.3008(4) 0.104(7) Uani 1 1 d D U . . .
H16_7 H -0.053567 0.439270 0.302983 0.124 Uiso 1 1 calc R U . . .
C17_7 C -0.0443(4) 0.4126(4) 0.2805(3) 0.089(7) Uani 1 1 d D U . . .
H17_7 H -0.056116 0.415375 0.269039 0.107 Uiso 1 1 calc R U . . .
C18_7 C -0.0373(3) 0.4077(3) 0.2252(3) 0.070(4) Uani 1 1 d D U . . .
H18_7 H -0.030105 0.419136 0.236409 0.084 Uiso 1 1 calc R U . . .
O19_7 O -0.0615(2) 0.4121(2) 0.2242(2) 0.083(4) Uani 1 1 d D U . . .
C20_7 C -0.0698(3) 0.4115(4) 0.2004(3) 0.099(6) Uani 1 1 d D U . . .
H20_7 H -0.080367 0.425296 0.197627 0.119 Uiso 1 1 calc R U . . .
C21_7 C -0.0485(3) 0.4134(4) 0.1842(3) 0.095(5) Uani 1 1 d D U . . .
H21_7 H -0.048106 0.400346 0.172497 0.113 Uiso 1 1 calc R U . . .
C22_7 C -0.0272(3) 0.4130(3) 0.2003(3) 0.075(4) Uani 1 1 d D U . . .
H22_7 H -0.015003 0.401445 0.195224 0.090 Uiso 1 1 calc R U . . .
O23_7 O -0.0190(3) 0.4365(2) 0.2003(3) 0.125(6) Uani 1 1 d D U . . .
C24_7 C -0.0254(5) 0.4471(4) 0.1789(4) 0.134(7) Uani 1 1 d D U . . .
O25_7 O -0.0475(3) 0.4359(3) 0.1731(3) 0.147(6) Uani 1 1 d D U . . .
C26_7 C -0.0271(8) 0.4735(4) 0.1821(7) 0.245(17) Uani 1 1 d D U . . .
H26A_7 H -0.031555 0.480777 0.167120 0.368 Uiso 1 1 calc R U . . .
H26B_7 H -0.039081 0.477031 0.193924 0.368 Uiso 1 1 calc R U . . .
H26C_7 H -0.011935 0.479666 0.187193 0.368 Uiso 1 1 calc R U . . .
C27_7 C -0.0091(5) 0.4406(5) 0.1589(4) 0.154(11) Uani 1 1 d D U . . .
H27A_7 H -0.014316 0.448332 0.144496 0.232 Uiso 1 1 calc R U . . .
H27B_7 H 0.006904 0.445620 0.162702 0.232 Uiso 1 1 calc R U . . .
H27C_7 H -0.009338 0.423509 0.156669 0.232 Uiso 1 1 calc R U . . .
C28_7 C -0.0841(4) 0.3891(5) 0.1979(5) 0.139(9) Uani 1 1 d D U . . .
H28A_7 H -0.074059 0.375127 0.200595 0.166 Uiso 1 1 calc R U . . .
H28B_7 H -0.097180 0.388820 0.209324 0.166 Uiso 1 1 calc R U . . .
O29_7 O -0.0928(4) 0.3892(5) 0.1746(4) 0.189(10) Uani 1 1 d D U . . .
C30_7 C 0.0089(4) 0.3974(4) 0.3320(3) 0.096(7) Uani 1 1 d D U . . .
H30A_7 H 0.015616 0.411920 0.338708 0.116 Uiso 1 1 calc R U . . .
H30B_7 H 0.021651 0.388846 0.323796 0.116 Uiso 1 1 calc R U . . .
O1_8 O -0.0238(3) 0.2582(2) 0.2767(2) 0.084(4) Uani 1 1 d D U . . .
C2_8 C -0.0265(4) 0.2709(3) 0.2941(3) 0.075(5) Uani 1 1 d D U . . .
N3_8 N -0.0280(3) 0.2952(2) 0.2922(3) 0.068(4) Uani 1 1 d D U . . .
H3_8 H -0.027033 0.301338 0.278097 0.082 Uiso 1 1 calc R U . . .
C4_8 C -0.0308(4) 0.3099(3) 0.3104(3) 0.069(5) Uani 1 1 d D U . . .
N5_8 N -0.0337(3) 0.3029(3) 0.3327(3) 0.073(4) Uani 1 1 d D U . . .
C6_8 C -0.0315(4) 0.2796(3) 0.3346(3) 0.072(5) Uani 1 1 d D U . . .
C7_8 C -0.0276(4) 0.2633(3) 0.3173(3) 0.071(5) Uani 1 1 d D U . . .
N8_8 N -0.0259(3) 0.2409(3) 0.3266(2) 0.073(4) Uani 1 1 d D U . . .
C9_8 C -0.0302(4) 0.2432(3) 0.3492(3) 0.073(5) Uani 1 1 d D U . . .
N10_8 N -0.0333(3) 0.2668(3) 0.3555(2) 0.075(4) Uani 1 1 d D U . . .
N11_8 N -0.0324(3) 0.3326(3) 0.3054(3) 0.086(5) Uani 1 1 d D U . . .
H11A_8 H -0.031641 0.337408 0.290731 0.103 Uiso 1 1 calc R U . . .
H11B_8 H -0.034232 0.342927 0.316782 0.103 Uiso 1 1 calc R U . . .
C12_8 C -0.0304(4) 0.2234(3) 0.3657(3) 0.078(5) Uani 1 1 d D U . . .
C13_8 C -0.0134(3) 0.2059(3) 0.3609(3) 0.084(6) Uani 1 1 d D U . . .
H13_8 H -0.002590 0.208040 0.348437 0.100 Uiso 1 1 calc R U . . .
C14_8 C -0.0126(4) 0.1851(3) 0.3747(3) 0.084(6) Uani 1 1 d D U . . .
C15_8 C -0.0287(4) 0.1824(4) 0.3926(4) 0.095(7) Uani 1 1 d D U . . .
H15_8 H -0.028673 0.168555 0.401958 0.114 Uiso 1 1 calc R U . . .
C16_8 C -0.0450(4) 0.1998(4) 0.3968(4) 0.097(7) Uani 1 1 d D U . . .
H16_8 H -0.055869 0.197687 0.409219 0.116 Uiso 1 1 calc R U . . .
C17_8 C -0.0463(4) 0.2206(4) 0.3836(3) 0.088(6) Uani 1 1 d D U . . .
H17_8 H -0.057791 0.232223 0.386980 0.105 Uiso 1 1 calc R U . . .
C18_8 C -0.0383(3) 0.2751(3) 0.3793(3) 0.079(5) Uani 1 1 d D U . . .
H18_8 H -0.031393 0.263742 0.390792 0.094 Uiso 1 1 calc R U . . .
O19_8 O -0.0623(3) 0.2763(3) 0.3828(3) 0.096(4) Uani 1 1 d D U . . .
C20_8 C -0.0709(4) 0.2999(4) 0.3819(4) 0.112(6) Uani 1 1 d D U . . .
H20_8 H -0.081422 0.302475 0.395738 0.134 Uiso 1 1 calc R U . . .
C21_8 C -0.0498(4) 0.3160(4) 0.3843(3) 0.098(6) Uani 1 1 d D U . . .
H21_8 H -0.049087 0.327707 0.371278 0.118 Uiso 1 1 calc R U . . .
C22_8 C -0.0285(3) 0.2996(3) 0.3843(3) 0.083(5) Uani 1 1 d D U . . .
H22_8 H -0.015920 0.304515 0.373040 0.100 Uiso 1 1 calc R U . . .
O23_8 O -0.0213(3) 0.3002(2) 0.4082(2) 0.089(4) Uani 1 1 d D U . . .
C24_8 C -0.0287(4) 0.3219(4) 0.4176(3) 0.096(6) Uani 1 1 d D U . . .
O25_8 O -0.0502(3) 0.3269(3) 0.4066(3) 0.133(6) Uani 1 1 d D U . . .
C26_8 C -0.0121(5) 0.3411(5) 0.4115(5) 0.171(12) Uani 1 1 d D U . . .
H26A_8 H 0.003111 0.338056 0.418899 0.256 Uiso 1 1 calc R U . . .
H26B_8 H -0.010152 0.341745 0.394412 0.256 Uiso 1 1 calc R U . . .
H26C_8 H -0.018401 0.356036 0.417147 0.256 Uiso 1 1 calc R U . . .
C27_8 C -0.0329(5) 0.3182(6) 0.4437(3) 0.158(12) Uani 1 1 d D U . . .
H27A_8 H -0.017917 0.314664 0.451475 0.238 Uiso 1 1 calc R U . . .
H27B_8 H -0.039662 0.332422 0.450496 0.238 Uiso 1 1 calc R U . . .
H27C_8 H -0.043709 0.304996 0.445956 0.238 Uiso 1 1 calc R U . . .
C28_8 C -0.0854(5) 0.3026(6) 0.3598(5) 0.145(10) Uani 1 1 d D U . . .
H28A_8^a H -0.075298 0.300525 0.345756 0.173 Uiso 0.5 1 calc R U P J 1
H28B_8^a H -0.097954 0.290625 0.359334 0.173 Uiso 0.5 1 calc R U P J 1
H28A_8^b H -0.089112 0.319359 0.357234 0.173 Uiso 0.5 1 calc R U P K 2
H28B_8^b H -0.076236 0.296932 0.346107 0.173 Uiso 0.5 1 calc R U P K 2
O29_8^a O -0.0951(9) 0.3253(8) 0.3600(10) 0.22(2) Uani 0.5 1 d D U P L 1
O29_8^b O -0.1068(6) 0.2892(9) 0.3619(8) 0.183(18) Uani 0.5 1 d D U P L 2
C30_8 C 0.0058(4) 0.1663(3) 0.3689(3) 0.093(6) Uani 1 1 d D U . . .
H30A_8 H 0.011505 0.159200 0.383686 0.111 Uiso 1 1 calc R U . . .
H30B_8 H 0.019301 0.173807 0.361002 0.111 Uiso 1 1 calc R U . . .
O_11 O -0.0643(4) 0.3675(4) 0.1420(4) 0.121(13) Uani 0.73(5) 1 d D U . . .
S_11 S -0.0724(5) 0.3736(5) 0.1189(4) 0.155(15) Uani 0.35(2) 1 d D U . . .
O_12 O -0.0614(5) 0.3603(4) 0.3382(4) 0.184(10) Uani 1 1 d D U . . .
S_12 S -0.0690(7) 0.3793(6) 0.3514(5) 0.21(2) Uani 0.36(3) 1 d D U . . .
O_13 O -0.0659(4) 0.1715(3) 0.1355(4) 0.151(8) Uani 1 1 d D U . . .
S_13 S -0.0711(3) 0.1479(3) 0.1294(3) 0.133(9) Uani 0.45(2) 1 d D U P . .
C2_13 C -0.0764(11) 0.1494(11) 0.0986(5) 0.14(2) Uiso 0.45(2) 1 d D U P . .
C1_13 C -0.0984(8) 0.1401(12) 0.1414(12) 0.18(3) Uiso 0.45(2) 1 d D U P . .
O_14 O 0.0634(4) 0.3400(4) 0.1176(4) 0.134(13) Uani 0.76(5) 1 d D U . . .
S_14 S 0.0755(6) 0.3627(4) 0.1191(8) 0.26(2) Uani 0.41(3) 1 d D U . . .
O_15 O 0.0647(4) 0.1865(3) 0.3525(3) 0.157(8) Uani 1 1 d D U . . .
S_15 S 0.0716(4) 0.1676(3) 0.3684(3) 0.131(9) Uani 0.43(2) 1 d D U P . .
C2_15 C 0.0731(11) 0.1777(11) 0.3978(6) 0.13(2) Uiso 0.43(2) 1 d D U P . .
C1_15 C 0.1029(7) 0.1657(18) 0.3642(14) 0.26(4) Uiso 0.43(2) 1 d D U P . .
O_17 O 0.0642(4) 0.1480(3) 0.1592(3) 0.133(11) Uani 0.89(5) 1 d D U . . .
S_17 S 0.0736(3) 0.1344(3) 0.1401(3) 0.134(6) Uani 0.5 1 d D U P . .
C2_17 C 0.0946(11) 0.1162(12) 0.1556(12) 0.22(3) Uiso 0.5 1 d D U P . .
C1_17 C 0.0956(11) 0.1535(11) 0.1289(13) 0.22(3) Uiso 0.5 1 d D U P . .
O_18 O 0.0658(3) 0.3818(4) 0.3110(3) 0.139(7) Uani 1 1 d D U . . .
S_18 S 0.0801(5) 0.3789(7) 0.3318(4) 0.207(17) Uani 0.44(3) 1 d D U . . .
O_19 O -0.0632(4) 0.1623(4) 0.3321(4) 0.181(10) Uani 1 1 d D U . . .
S_19 S -0.0680(7) 0.1482(6) 0.3521(4) 0.206(19) Uani 0.39(3) 1 d D U . . .
S_21 S 0.0716(6) 0.2620(6) 0.2345(6) 0.162(11) Uani 0.3 1 d D U P . .
O_21^b O 0.0866(17) 0.2418(14) 0.243(2) 0.14(4) Uiso 0.15 1 d D U P M 2
C2_21^b C 0.085(2) 0.272(2) 0.2087(13) 0.11(4) Uiso 0.15 1 d D U P M 2
C1_21^b C 0.0803(11) 0.2855(18) 0.2533(19) 0.17(5) Uiso 0.15 1 d D U P M 2
O_21^c O 0.086(2) 0.2471(19) 0.2174(18) 0.16(4) Uiso 0.15 1 d D U P M 3
C2_21^c C 0.087(3) 0.2890(15) 0.234(3) 0.16(5) Uiso 0.15 1 d D U P M 3
C1_21^c C 0.080(3) 0.252(3) 0.2626(13) 0.13(4) Uiso 0.15 1 d D U P M 3
O_22^a O -0.0868(11) 0.2857(12) 0.2470(12) 0.31(4) Uani 0.50(3) 1 d D U P N 1
S_22^a S -0.0695(6) 0.2691(6) 0.2351(7) 0.270(19) Uani 0.50(3) 1 d D U P N 1
C2_22^a C -0.0790(16) 0.2668(16) 0.2057(8) 0.24(4) Uiso 0.50(3) 1 d D U P N 1
C1_22^a C -0.080(2) 0.2416(11) 0.2457(17) 0.37(6) Uiso 0.50(3) 1 d D U P N 1
O_23^b O -0.0959(13) 0.3208(12) 0.2473(10) 0.23(4) Uani 0.306(18) 1 d D U P O 2
S_23^b S -0.0814(4) 0.3302(4) 0.2670(5) 0.118(11) Uani 0.306(18) 1 d D U P O 2
C2_23^b C -0.0942(13) 0.3221(11) 0.2938(8) 0.10(2) Uiso 0.306(18) 1 d D U P O 2
C1_23^b C -0.0869(11) 0.3608(6) 0.2692(10) 0.07(2) Uiso 0.306(18) 1 d D U P O 2
O_24^b O -0.0879(8) 0.2937(14) 0.1423(7) 0.17(3) Uani 0.287(19) 1 d D U P P 2
S_24^b S -0.0815(6) 0.2938(7) 0.1688(6) 0.177(18) Uani 0.287(19) 1 d D U P P 2
C2_24^b C -0.097(2) 0.2692(12) 0.1789(17) 0.19(4) Uiso 0.287(19) 1 d D U P P 2
C1_24^b C -0.0966(16) 0.3184(11) 0.1798(14) 0.14(3) Uiso 0.287(19) 1 d D U P P
2
O_25^a O 0.0891(7) 0.2147(11) 0.1472(5) 0.19(3) Uani 0.382(19) 1 d D U P Q 1
S_25^a S 0.0858(4) 0.2203(5) 0.1743(4) 0.151(12) Uani 0.382(19) 1 d D U P Q 1
C2_25^a C 0.1027(12) 0.2444(8) 0.1793(12) 0.15(3) Uiso 0.382(19) 1 d D U P Q 1
C1_25^a C 0.0973(12) 0.1950(8) 0.1876(10) 0.12(2) Uiso 0.382(19) 1 d D U P Q 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1_4 2.725(14) . ?
K1 O1_6 2.735(14) . ?
K1 O1_3 2.743(13) . ?
K1 O1_1 2.745(14) . ?
K1 O1_5 2.748(13) . ?
K1 O1_8 2.760(14) . ?
K1 O1_7 2.773(14) . ?
K1 O1_2 2.775(13) . ?
O1_1 C2_1 1.253(17) . ?
C2_1 N3_1 1.405(18) . ?
C2_1 C7_1 1.422(18) . ?
N3_1 C4_1 1.350(18) . ?
N3_1 H3_1 0.8800 . ?
C4_1 N5_1 1.336(18) . ?
C4_1 N11_1 1.344(18) . ?
N5_1 C6_1 1.342(17) . ?
C6_1 N10_1 1.358(17) . ?
C6_1 C7_1 1.377(18) . ?
C7_1 N8_1 1.387(17) . ?
N8_1 C9_1 1.328(18) . ?
C9_1 N10_1 1.420(18) . ?
C9_1 C12_1 1.476(18) . ?
N10_1 C18_1 1.454(17) . ?
N11_1 H11A_1 0.8800 . ?
N11_1 H11B_1 0.8800 . ?
C12_1 C13_1 1.333(19) . ?
C12_1 C17_1 1.37(2) . ?
C13_1 C14_1 1.392(19) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.41(2) . ?
C14_1 C30_1 1.49(2) . ?
C15_1 C16_1 1.37(2) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.37(2) . ?
C16_1 H16_1 0.9500 . ?
C17_1 H17_1 0.9500 . ?
C18_1 O19_1 1.426(18) . ?
C18_1 C22_1 1.516(19) . ?
C18_1 H18_1 1.0000 . ?
O19_1 C20_1 1.432(19) . ?
C20_1 C28_1 1.51(2) . ?
C20_1 C21_1 1.55(2) . ?
C20_1 H20_1 1.0000 . ?
C21_1 O25_1 1.409(18) . ?
C21_1 C22_1 1.53(2) . ?
C21_1 H21_1 1.0000 . ?
C22_1 O23_1 1.401(17) . ?
C22_1 H22_1 1.0000 . ?
O23_1 C24_1 1.409(19) . ?
C24_1 O25_1 1.399(19) . ?
C24_1 C26_1 1.52(2) . ?
C24_1 C27_1 1.52(2) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 O29_1^a 1.46(2) . ?
C28_1 O29_1^b 1.48(3) . ?
C28_1 H28A_1^a 0.9900 . ?
C28_1 H28B_1^a 0.9900 . ?
C28_1 H28A_1^b 0.9900 . ?
C28_1 H28B_1^b 0.9900 . ?
C30_1 C30_8 1.55(2) . ?
C30_1 H30A_1 0.9900 . ?
C30_1 H30B_1 0.9900 . ?
O1_2 C2_2 1.260(16) . ?
C2_2 N3_2 1.364(17) . ?
C2_2 C7_2 1.402(18) . ?
N3_2 C4_2 1.345(17) . ?
N3_2 H3_2 0.8800 . ?
C4_2 N5_2 1.322(17) . ?
C4_2 N11_2 1.339(17) . ?
N5_2 C6_2 1.354(17) . ?
C6_2 C7_2 1.356(18) . ?
C6_2 N10_2 1.409(17) . ?
C7_2 N8_2 1.391(17) . ?
N8_2 C9_2 1.302(17) . ?
C9_2 N10_2 1.392(17) . ?
C9_2 C12_2 1.495(18) . ?
N10_2 C18_2 1.462(17) . ?
N11_2 H11A_2 0.8800 . ?
N11_2 H11B_2 0.8800 . ?
C12_2 C13_2 1.361(18) . ?
C12_2 C17_2 1.378(19) . ?
C13_2 C14_2 1.387(19) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.369(19) . ?
C14_2 C30_2 1.504(19) . ?
C15_2 C16_2 1.37(2) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.39(2) . ?
C16_2 H16_2 0.9500 . ?
C17_2 H17_2 0.9500 . ?
C18_2 O19_2 1.411(17) . ?
C18_2 C22_2 1.556(19) . ?
C18_2 H18_2 1.0000 . ?
O19_2 C20_2 1.443(18) . ?
C20_2 C28_2 1.51(2) . ?
C20_2 C21_2 1.54(2) . ?
C20_2 H20_2 1.0000 . ?
C21_2 O25_2 1.428(19) . ?
C21_2 C22_2 1.53(2) . ?
C21_2 H21_2 1.0000 . ?
C22_2 O23_2 1.400(18) . ?
C22_2 H22_2 1.0000 . ?
O23_2 C24_2 1.41(2) . ?
C24_2 O25_2 1.41(2) . ?
C24_2 C26_2 1.47(2) . ?
C24_2 C27_2 1.51(2) . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 O29_2 1.421(19) . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
C30_2 C30_5 1.58(2) . ?
C30_2 H30A_2 0.9900 . ?
C30_2 H30B_2 0.9900 . ?
O1_3 C2_3 1.242(16) . ?
C2_3 N3_3 1.396(17) . ?
C2_3 C7_3 1.414(18) . ?
N3_3 C4_3 1.366(17) . ?
N3_3 H3_3 0.8800 . ?
C4_3 N5_3 1.328(17) . ?
C4_3 N11_3 1.352(18) . ?
N5_3 C6_3 1.341(17) . ?
C6_3 N10_3 1.374(17) . ?
C6_3 C7_3 1.378(18) . ?
C7_3 N8_3 1.388(17) . ?
N8_3 C9_3 1.322(17) . ?
C9_3 N10_3 1.394(17) . ?
C9_3 C12_3 1.491(18) . ?
N10_3 C18_3 1.477(17) . ?
N11_3 H11A_3 0.8800 . ?
N11_3 H11B_3 0.8800 . ?
C12_3 C13_3 1.348(18) . ?
C12_3 C17_3 1.381(19) . ?
C13_3 C14_3 1.378(19) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.35(2) . ?
C14_3 C30_3 1.51(2) . ?
C15_3 C16_3 1.38(2) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.41(2) . ?
C16_3 H16_3 0.9500 . ?
C17_3 H17_3 0.9500 . ?
C18_3 O19_3 1.432(17) . ?
C18_3 C22_3 1.537(19) . ?
C18_3 H18_3 1.0000 . ?
O19_3 C20_3 1.456(18) . ?
C20_3 C28_3 1.50(2) . ?
C20_3 C21_3 1.54(2) . ?
C20_3 H20_3 1.0000 . ?
C21_3 O25_3 1.43(2) . ?
C21_3 C22_3 1.535(19) . ?
C21_3 H21_3 1.0000 . ?
C22_3 O23_3 1.406(17) . ?
C22_3 H22_3 1.0000 . ?
O23_3 C24_3 1.39(2) . ?
C24_3 O25_3 1.39(2) . ?
C24_3 C27_3 1.49(2) . ?
C24_3 C26_3 1.53(2) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C28_3 O29_3 1.41(2) . ?
C28_3 H28A_3 0.9900 . ?
C28_3 H28B_3 0.9900 . ?
C30_3 C30_6 1.57(2) . ?
C30_3 H30A_3 0.9900 . ?
C30_3 H30B_3 0.9900 . ?
O1_4 C2_4 1.271(16) . ?
C2_4 C7_4 1.394(18) . ?
C2_4 N3_4 1.400(18) . ?
N3_4 C4_4 1.360(18) . ?
N3_4 H3_4 0.8800 . ?
C4_4 N5_4 1.308(18) . ?
C4_4 N11_4 1.338(18) . ?
N5_4 C6_4 1.342(17) . ?
C6_4 C7_4 1.389(18) . ?
C6_4 N10_4 1.395(17) . ?
C7_4 N8_4 1.370(17) . ?
N8_4 C9_4 1.320(17) . ?
C9_4 N10_4 1.402(17) . ?
C9_4 C12_4 1.475(18) . ?
N10_4 C18_4 1.442(17) . ?
N11_4 H11A_4 0.8800 . ?
N11_4 H11B_4 0.8800 . ?
C12_4 C13_4 1.358(19) . ?
C12_4 C17_4 1.42(2) . ?
C13_4 C14_4 1.416(19) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.39(2) . ?
C14_4 C30_4 1.51(2) . ?
C15_4 C16_4 1.38(2) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.36(2) . ?
C16_4 H16_4 0.9500 . ?
C17_4 H17_4 0.9500 . ?
C18_4 O19_4 1.404(18) . ?
C18_4 C22_4 1.55(2) . ?
C18_4 H18_4 1.0000 . ?
O19_4 C20_4 1.440(19) . ?
C20_4 C28_4 1.52(2) . ?
C20_4 C21_4 1.53(2) . ?
C20_4 H20_4 1.0000 . ?
C21_4 O25_4 1.435(18) . ?
C21_4 C22_4 1.53(2) . ?
C21_4 H21_4 1.0000 . ?
C22_4 O23_4 1.373(18) . ?
C22_4 H22_4 1.0000 . ?
O23_4 C24_4 1.406(19) . ?
C24_4 O25_4 1.42(2) . ?
C24_4 C26_4 1.49(2) . ?
C24_4 C27_4 1.54(2) . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C27_4 H27A_4 0.9800 . ?
C27_4 H27B_4 0.9800 . ?
C27_4 H27C_4 0.9800 . ?
C28_4 O29_4^a 1.39(2) . ?
C28_4 O29_4^b 1.44(2) . ?
C28_4 H28A_4^a 0.9900 . ?
C28_4 H28B_4^a 0.9900 . ?
C28_4 H28A_4^b 0.9900 . ?
C28_4 H28B_4^b 0.9900 . ?
C30_4 C30_7 1.55(2) . ?
C30_4 H30A_4 0.9900 . ?
C30_4 H30B_4 0.9900 . ?
O1_5 C2_5 1.258(16) . ?
C2_5 N3_5 1.386(18) . ?
C2_5 C7_5 1.413(18) . ?
N3_5 C4_5 1.362(18) . ?
N3_5 H3_5 0.8800 . ?
C4_5 N5_5 1.323(18) . ?
C4_5 N11_5 1.360(18) . ?
N5_5 C6_5 1.349(17) . ?
C6_5 C7_5 1.367(18) . ?
C6_5 N10_5 1.391(17) . ?
C7_5 N8_5 1.396(18) . ?
N8_5 C9_5 1.300(17) . ?
C9_5 N10_5 1.415(17) . ?
C9_5 C12_5 1.479(18) . ?
N10_5 C18_5 1.441(17) . ?
N11_5 H11A_5 0.8800 . ?
N11_5 H11B_5 0.8800 . ?
C12_5 C13_5 1.372(19) . ?
C12_5 C17_5 1.389(19) . ?
C13_5 C14_5 1.401(19) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.402(19) . ?
C14_5 C30_5 1.52(2) . ?
C15_5 C16_5 1.39(2) . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.370(19) . ?
C16_5 H16_5 0.9500 . ?
C17_5 H17_5 0.9500 . ?
C18_5 O19_5 1.401(18) . ?
C18_5 C22_5 1.56(2) . ?
C18_5 H18_5 1.0000 . ?
O19_5 C20_5 1.440(19) . ?
C20_5 C28_5 1.50(2) . ?
C20_5 C21_5 1.55(2) . ?
C20_5 H20_5 1.0000 . ?
C21_5 O25_5 1.427(18) . ?
C21_5 C22_5 1.53(2) . ?
C21_5 H21_5 1.0000 . ?
C22_5 O23_5 1.404(18) . ?
C22_5 H22_5 1.0000 . ?
O23_5 C24_5 1.44(2) . ?
C24_5 O25_5 1.45(2) . ?
C24_5 C26_5 1.51(2) . ?
C24_5 C27_5 1.52(2) . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C27_5 H27A_5 0.9800 . ?
C27_5 H27B_5 0.9800 . ?
C27_5 H27C_5 0.9800 . ?
C28_5 O29_5^a 1.41(3) . ?
C28_5 O29_5^b 1.44(2) . ?
C28_5 H28A_5^a 0.9900 . ?
C28_5 H28B_5^a 0.9900 . ?
C28_5 H28A_5^b 0.9900 . ?
C28_5 H28B_5^b 0.9900 . ?
C30_5 H30A_5 0.9900 . ?
C30_5 H30B_5 0.9900 . ?
O1_6 C2_6 1.269(16) . ?
C2_6 N3_6 1.368(17) . ?
C2_6 C7_6 1.402(18) . ?
N3_6 C4_6 1.356(17) . ?
N3_6 H3_6 0.8800 . ?
C4_6 N5_6 1.350(18) . ?
C4_6 N11_6 1.358(18) . ?
N5_6 C6_6 1.325(17) . ?
C6_6 C7_6 1.379(18) . ?
C6_6 N10_6 1.394(17) . ?
C7_6 N8_6 1.402(17) . ?
N8_6 C9_6 1.314(17) . ?
C9_6 N10_6 1.381(17) . ?
C9_6 C12_6 1.488(18) . ?
N10_6 C18_6 1.462(17) . ?
N11_6 H11A_6 0.8800 . ?
N11_6 H11B_6 0.8800 . ?
C12_6 C13_6 1.366(18) . ?
C12_6 C17_6 1.385(19) . ?
C13_6 C14_6 1.391(19) . ?
C13_6 H13_6 0.9500 . ?
C14_6 C15_6 1.38(2) . ?
C14_6 C30_6 1.50(2) . ?
C15_6 C16_6 1.40(2) . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.36(2) . ?
C16_6 H16_6 0.9500 . ?
C17_6 H17_6 0.9500 . ?
C18_6 O19_6 1.415(17) . ?
C18_6 C22_6 1.539(19) . ?
C18_6 H18_6 1.0000 . ?
O19_6 C20_6 1.455(19) . ?
C20_6 C28_6 1.51(2) . ?
C20_6 C21_6 1.53(2) . ?
C20_6 H20_6 1.0000 . ?
C21_6 O25_6 1.400(19) . ?
C21_6 C22_6 1.52(2) . ?
C21_6 H21_6 1.0000 . ?
C22_6 O23_6 1.429(18) . ?
C22_6 H22_6 1.0000 . ?
O23_6 C24_6 1.42(2) . ?
C24_6 O25_6 1.42(2) . ?
C24_6 C26_6 1.49(2) . ?
C24_6 C27_6 1.56(2) . ?
C26_6 H26A_6 0.9800 . ?
C26_6 H26B_6 0.9800 . ?
C26_6 H26C_6 0.9800 . ?
C27_6 H27A_6 0.9800 . ?
C27_6 H27B_6 0.9800 . ?
C27_6 H27C_6 0.9800 . ?
C28_6 O29_6 1.44(2) . ?
C28_6 H28A_6 0.9900 . ?
C28_6 H28B_6 0.9900 . ?
C30_6 H30A_6 0.9900 . ?
C30_6 H30B_6 0.9900 . ?
O1_7 C2_7 1.250(16) . ?
C2_7 N3_7 1.375(18) . ?
C2_7 C7_7 1.375(18) . ?
N3_7 C4_7 1.371(18) . ?
N3_7 H3_7 0.8800 . ?
C4_7 N5_7 1.337(18) . ?
C4_7 N11_7 1.353(18) . ?
N5_7 C6_7 1.349(17) . ?
C6_7 C7_7 1.384(18) . ?
C6_7 N10_7 1.390(17) . ?
C7_7 N8_7 1.411(17) . ?
N8_7 C9_7 1.331(17) . ?
C9_7 N10_7 1.403(17) . ?
C9_7 C12_7 1.483(18) . ?
N10_7 C18_7 1.440(17) . ?
N11_7 H11A_7 0.8800 . ?
N11_7 H11B_7 0.8800 . ?
C12_7 C17_7 1.371(19) . ?
C12_7 C13_7 1.375(19) . ?
C13_7 C14_7 1.391(19) . ?
C13_7 H13_7 0.9500 . ?
C14_7 C15_7 1.38(2) . ?
C14_7 C30_7 1.503(19) . ?
C15_7 C16_7 1.41(2) . ?
C15_7 H15_7 0.9500 . ?
C16_7 C17_7 1.41(2) . ?
C16_7 H16_7 0.9500 . ?
C17_7 H17_7 0.9500 . ?
C18_7 O19_7 1.407(18) . ?
C18_7 C22_7 1.556(19) . ?
C18_7 H18_7 1.0000 . ?
O19_7 C20_7 1.437(19) . ?
C20_7 C28_7 1.52(2) . ?
C20_7 C21_7 1.53(2) . ?
C20_7 H20_7 1.0000 . ?
C21_7 O25_7 1.43(2) . ?
C21_7 C22_7 1.52(2) . ?
C21_7 H21_7 1.0000 . ?
C22_7 O23_7 1.422(18) . ?
C22_7 H22_7 1.0000 . ?
O23_7 C24_7 1.41(2) . ?
C24_7 O25_7 1.45(2) . ?
C24_7 C27_7 1.51(2) . ?
C24_7 C26_7 1.52(2) . ?
C26_7 H26A_7 0.9800 . ?
C26_7 H26B_7 0.9800 . ?
C26_7 H26C_7 0.9800 . ?
C27_7 H27A_7 0.9800 . ?
C27_7 H27B_7 0.9800 . ?
C27_7 H27C_7 0.9800 . ?
C28_7 O29_7 1.42(2) . ?
C28_7 H28A_7 0.9900 . ?
C28_7 H28B_7 0.9900 . ?
C30_7 H30A_7 0.9900 . ?
C30_7 H30B_7 0.9900 . ?
O1_8 C2_8 1.238(16) . ?
C2_8 N3_8 1.388(18) . ?
C2_8 C7_8 1.392(18) . ?
N3_8 C4_8 1.341(18) . ?
N3_8 H3_8 0.8800 . ?
C4_8 N11_8 1.329(18) . ?
C4_8 N5_8 1.343(18) . ?
N5_8 C6_8 1.332(17) . ?
C6_8 C7_8 1.373(19) . ?
C6_8 N10_8 1.403(17) . ?
C7_8 N8_8 1.387(18) . ?
N8_8 C9_8 1.319(17) . ?
C9_8 N10_8 1.401(18) . ?
C9_8 C12_8 1.466(18) . ?
N10_8 C18_8 1.462(18) . ?
N11_8 H11A_8 0.8800 . ?
N11_8 H11B_8 0.8800 . ?
C12_8 C17_8 1.380(19) . ?
C12_8 C13_8 1.41(2) . ?
C13_8 C14_8 1.423(19) . ?
C13_8 H13_8 0.9500 . ?
C14_8 C15_8 1.38(2) . ?
C14_8 C30_8 1.53(2) . ?
C15_8 C16_8 1.38(2) . ?
C15_8 H15_8 0.9500 . ?
C16_8 C17_8 1.40(2) . ?
C16_8 H16_8 0.9500 . ?
C17_8 H17_8 0.9500 . ?
C18_8 O19_8 1.387(18) . ?
C18_8 C22_8 1.53(2) . ?
C18_8 H18_8 1.0000 . ?
O19_8 C20_8 1.43(2) . ?
C20_8 C28_8 1.51(2) . ?
C20_8 C21_8 1.52(2) . ?
C20_8 H20_8 1.0000 . ?
C21_8 O25_8 1.414(19) . ?
C21_8 C22_8 1.53(2) . ?
C21_8 H21_8 1.0000 . ?
C22_8 O23_8 1.428(18) . ?
C22_8 H22_8 1.0000 . ?
O23_8 C24_8 1.408(19) . ?
C24_8 O25_8 1.41(2) . ?
C24_8 C26_8 1.48(2) . ?
C24_8 C27_8 1.52(2) . ?
C26_8 H26A_8 0.9800 . ?
C26_8 H26B_8 0.9800 . ?
C26_8 H26C_8 0.9800 . ?
C27_8 H27A_8 0.9800 . ?
C27_8 H27B_8 0.9800 . ?
C27_8 H27C_8 0.9800 . ?
C28_8 O29_8^a 1.41(3) . ?
C28_8 O29_8^b 1.45(3) . ?
C28_8 H28A_8^a 0.9900 . ?
C28_8 H28B_8^a 0.9900 . ?
C28_8 H28A_8^b 0.9900 . ?
C28_8 H28B_8^b 0.9900 . ?
C30_8 H30A_8 0.9900 . ?
C30_8 H30B_8 0.9900 . ?
O_11 S_11 1.44(2) . ?
O_12 S_12 1.39(2) . ?
O_13 S_13 1.417(19) . ?
S_13 C1_13 1.76(3) . ?
S_13 C2_13 1.78(3) . ?
O_14 S_14 1.47(2) . ?
O_15 S_15 1.459(19) . ?
S_15 C2_15 1.77(3) . ?
S_15 C1_15 1.80(3) . ?
O_17 S_17 1.438(18) . ?
S_17 C1_17 1.78(3) . ?
S_17 C2_17 1.81(3) . ?
O_18 S_18 1.45(2) . ?
O_19 S_19 1.42(2) . ?
S_21 O_21^b 1.52(3) . ?
S_21 O_21^c 1.53(3) . ?
S_21 C2_21^b 1.77(3) . ?
S_21 C1_21^c 1.77(3) . ?
S_21 C2_21^c 1.78(3) . ?
S_21 C1_21^b 1.78(3) . ?
O_22^a S_22^a 1.53(3) . ?
S_22^a C2_22^a 1.76(3) . ?
S_22^a C1_22^a 1.78(3) . ?
O_23^b S_23^b 1.49(3) . ?
S_23^b C2_23^b 1.75(3) . ?
S_23^b C1_23^b 1.78(3) . ?
O_24^b S_24^b 1.55(3) . ?
S_24^b C2_24^b 1.75(3) . ?
S_24^b C1_24^b 1.76(3) . ?
O_25^a S_25^a 1.58(3) . ?
S_25^a C2_25^a 1.70(3) . ?
S_25^a C1_25^a 1.75(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_4 K1 O1_6 155.1(4) . . ?
O1_4 K1 O1_3 72.9(4) . . ?
O1_6 K1 O1_3 86.2(4) . . ?
O1_4 K1 O1_1 73.5(4) . . ?
O1_6 K1 O1_1 129.0(4) . . ?
O1_3 K1 O1_1 114.6(4) . . ?
O1_4 K1 O1_5 130.1(4) . . ?
O1_6 K1 O1_5 73.2(4) . . ?
O1_3 K1 O1_5 154.9(4) . . ?
O1_1 K1 O1_5 70.7(4) . . ?
O1_4 K1 O1_8 70.5(4) . . ?
O1_6 K1 O1_8 115.8(5) . . ?
O1_3 K1 O1_8 128.9(4) . . ?
O1_1 K1 O1_8 87.5(4) . . ?
O1_5 K1 O1_8 74.4(4) . . ?
O1_4 K1 O1_7 86.6(4) . . ?
O1_6 K1 O1_7 73.3(4) . . ?
O1_3 K1 O1_7 70.1(4) . . ?
O1_1 K1 O1_7 156.2(4) . . ?
O1_5 K1 O1_7 115.8(4) . . ?
O1_8 K1 O1_7 73.3(4) . . ?
O1_4 K1 O1_2 114.0(5) . . ?
O1_6 K1 O1_2 70.9(4) . . ?
O1_3 K1 O1_2 73.0(4) . . ?
O1_1 K1 O1_2 72.2(4) . . ?
O1_5 K1 O1_2 86.5(4) . . ?
O1_8 K1 O1_2 156.0(4) . . ?
O1_7 K1 O1_2 129.4(4) . . ?
C2_1 O1_1 K1 132.0(12) . . ?
O1_1 C2_1 N3_1 119.7(15) . . ?
O1_1 C2_1 C7_1 128.6(16) . . ?
N3_1 C2_1 C7_1 111.7(14) . . ?
C4_1 N3_1 C2_1 124.1(15) . . ?
C4_1 N3_1 H3_1 118.0 . . ?
C2_1 N3_1 H3_1 118.0 . . ?
N5_1 C4_1 N11_1 118.0(16) . . ?
N5_1 C4_1 N3_1 124.7(16) . . ?
N11_1 C4_1 N3_1 117.2(15) . . ?
C4_1 N5_1 C6_1 112.2(15) . . ?
N5_1 C6_1 N10_1 126.1(15) . . ?
N5_1 C6_1 C7_1 127.7(15) . . ?
N10_1 C6_1 C7_1 106.0(14) . . ?
C6_1 C7_1 N8_1 111.6(14) . . ?
C6_1 C7_1 C2_1 119.2(15) . . ?
N8_1 C7_1 C2_1 129.0(15) . . ?
C9_1 N8_1 C7_1 104.7(14) . . ?
N8_1 C9_1 N10_1 110.7(14) . . ?
N8_1 C9_1 C12_1 121.4(15) . . ?
N10_1 C9_1 C12_1 127.3(15) . . ?
C6_1 N10_1 C9_1 106.9(13) . . ?
C6_1 N10_1 C18_1 130.1(15) . . ?
C9_1 N10_1 C18_1 123.0(14) . . ?
C4_1 N11_1 H11A_1 120.0 . . ?
C4_1 N11_1 H11B_1 120.0 . . ?
H11A_1 N11_1 H11B_1 120.0 . . ?
C13_1 C12_1 C17_1 120.2(16) . . ?
C13_1 C12_1 C9_1 118.4(17) . . ?
C17_1 C12_1 C9_1 121.0(18) . . ?
C12_1 C13_1 C14_1 121.3(17) . . ?
C12_1 C13_1 H13_1 119.4 . . ?
C14_1 C13_1 H13_1 119.4 . . ?
C13_1 C14_1 C15_1 118.9(17) . . ?
C13_1 C14_1 C30_1 121.2(17) . . ?
C15_1 C14_1 C30_1 119.9(17) . . ?
C16_1 C15_1 C14_1 118.3(18) . . ?
C16_1 C15_1 H15_1 120.8 . . ?
C14_1 C15_1 H15_1 120.8 . . ?
C15_1 C16_1 C17_1 121.0(19) . . ?
C15_1 C16_1 H16_1 119.5 . . ?
C17_1 C16_1 H16_1 119.5 . . ?
C16_1 C17_1 C12_1 120.1(18) . . ?
C16_1 C17_1 H17_1 120.0 . . ?
C12_1 C17_1 H17_1 120.0 . . ?
O19_1 C18_1 N10_1 109.2(14) . . ?
O19_1 C18_1 C22_1 105.9(14) . . ?
N10_1 C18_1 C22_1 115.4(15) . . ?
O19_1 C18_1 H18_1 108.7 . . ?
N10_1 C18_1 H18_1 108.7 . . ?
C22_1 C18_1 H18_1 108.7 . . ?
C18_1 O19_1 C20_1 112.4(14) . . ?
O19_1 C20_1 C28_1 111.4(17) . . ?
O19_1 C20_1 C21_1 105.4(14) . . ?
C28_1 C20_1 C21_1 112.3(17) . . ?
O19_1 C20_1 H20_1 109.2 . . ?
C28_1 C20_1 H20_1 109.2 . . ?
C21_1 C20_1 H20_1 109.2 . . ?
O25_1 C21_1 C22_1 103.5(14) . . ?
O25_1 C21_1 C20_1 109.0(16) . . ?
C22_1 C21_1 C20_1 105.9(15) . . ?
O25_1 C21_1 H21_1 112.6 . . ?
C22_1 C21_1 H21_1 112.6 . . ?
C20_1 C21_1 H21_1 112.6 . . ?
O23_1 C22_1 C18_1 109.2(15) . . ?
O23_1 C22_1 C21_1 105.3(14) . . ?
C18_1 C22_1 C21_1 105.7(14) . . ?
O23_1 C22_1 H22_1 112.1 . . ?
C18_1 C22_1 H22_1 112.1 . . ?
C21_1 C22_1 H22_1 112.1 . . ?
C22_1 O23_1 C24_1 105.9(13) . . ?
O25_1 C24_1 O23_1 105.7(14) . . ?
O25_1 C24_1 C26_1 108.7(19) . . ?
O23_1 C24_1 C26_1 109.4(17) . . ?
O25_1 C24_1 C27_1 109.2(17) . . ?
O23_1 C24_1 C27_1 108.7(18) . . ?
C26_1 C24_1 C27_1 114.7(18) . . ?
C24_1 O25_1 C21_1 108.8(14) . . ?
C24_1 C26_1 H26A_1 109.5 . . ?
C24_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C24_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C24_1 C27_1 H27A_1 109.5 . . ?
C24_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C24_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
O29_1^a C28_1 C20_1 105.8(19) . . ?
O29_1^b C28_1 C20_1 107(2) . . ?
O29_1^a C28_1 H28A_1^a 110.6 . . ?
C20_1 C28_1 H28A_1^a 110.6 . . ?
O29_1^a C28_1 H28B_1^a 110.6 . . ?
C20_1 C28_1 H28B_1^a 110.6 . . ?
H28A_1^a C28_1 H28B_1^a 108.7 . . ?
O29_1^b C28_1 H28A_1^b 110.4 . . ?
C20_1 C28_1 H28A_1^b 110.4 . . ?
O29_1^b C28_1 H28B_1^b 110.4 . . ?
C20_1 C28_1 H28B_1^b 110.4 . . ?
H28A_1^b C28_1 H28B_1^b 108.6 . . ?
C14_1 C30_1 C30_8 112.3(18) . . ?
C14_1 C30_1 H30A_1 109.1 . . ?
C30_8 C30_1 H30A_1 109.1 . . ?
C14_1 C30_1 H30B_1 109.1 . . ?
C30_8 C30_1 H30B_1 109.1 . . ?
H30A_1 C30_1 H30B_1 107.9 . . ?
C2_2 O1_2 K1 126.3(12) . . ?
O1_2 C2_2 N3_2 121.4(15) . . ?
O1_2 C2_2 C7_2 125.2(15) . . ?
N3_2 C2_2 C7_2 113.4(14) . . ?
C4_2 N3_2 C2_2 124.0(14) . . ?
C4_2 N3_2 H3_2 118.0 . . ?
C2_2 N3_2 H3_2 118.0 . . ?
N5_2 C4_2 N11_2 117.2(15) . . ?
N5_2 C4_2 N3_2 124.7(15) . . ?
N11_2 C4_2 N3_2 118.1(15) . . ?
C4_2 N5_2 C6_2 111.5(14) . . ?
N5_2 C6_2 C7_2 128.0(14) . . ?
N5_2 C6_2 N10_2 125.6(14) . . ?
C7_2 C6_2 N10_2 106.4(13) . . ?
C6_2 C7_2 N8_2 111.0(13) . . ?
C6_2 C7_2 C2_2 118.3(14) . . ?
N8_2 C7_2 C2_2 130.4(14) . . ?
C9_2 N8_2 C7_2 104.8(13) . . ?
N8_2 C9_2 N10_2 113.4(13) . . ?
N8_2 C9_2 C12_2 121.7(14) . . ?
N10_2 C9_2 C12_2 124.8(14) . . ?
C9_2 N10_2 C6_2 104.2(12) . . ?
C9_2 N10_2 C18_2 127.2(13) . . ?
C6_2 N10_2 C18_2 128.4(13) . . ?
C4_2 N11_2 H11A_2 120.0 . . ?
C4_2 N11_2 H11B_2 120.0 . . ?
H11A_2 N11_2 H11B_2 120.0 . . ?
C13_2 C12_2 C17_2 120.5(15) . . ?
C13_2 C12_2 C9_2 116.5(15) . . ?
C17_2 C12_2 C9_2 123.0(15) . . ?
C12_2 C13_2 C14_2 120.8(16) . . ?
C12_2 C13_2 H13_2 119.6 . . ?
C14_2 C13_2 H13_2 119.6 . . ?
C15_2 C14_2 C13_2 118.0(16) . . ?
C15_2 C14_2 C30_2 123.2(17) . . ?
C13_2 C14_2 C30_2 118.7(16) . . ?
C14_2 C15_2 C16_2 122.3(17) . . ?
C14_2 C15_2 H15_2 118.8 . . ?
C16_2 C15_2 H15_2 118.8 . . ?
C15_2 C16_2 C17_2 118.6(17) . . ?
C15_2 C16_2 H16_2 120.7 . . ?
C17_2 C16_2 H16_2 120.7 . . ?
C12_2 C17_2 C16_2 119.7(16) . . ?
C12_2 C17_2 H17_2 120.1 . . ?
C16_2 C17_2 H17_2 120.1 . . ?
O19_2 C18_2 N10_2 110.7(14) . . ?
O19_2 C18_2 C22_2 106.9(13) . . ?
N10_2 C18_2 C22_2 113.6(14) . . ?
O19_2 C18_2 H18_2 108.5 . . ?
N10_2 C18_2 H18_2 108.5 . . ?
C22_2 C18_2 H18_2 108.5 . . ?
C18_2 O19_2 C20_2 112.0(13) . . ?
O19_2 C20_2 C28_2 109.1(15) . . ?
O19_2 C20_2 C21_2 105.4(13) . . ?
C28_2 C20_2 C21_2 115.1(16) . . ?
O19_2 C20_2 H20_2 109.0 . . ?
C28_2 C20_2 H20_2 109.0 . . ?
C21_2 C20_2 H20_2 109.0 . . ?
O25_2 C21_2 C22_2 105.0(15) . . ?
O25_2 C21_2 C20_2 110.2(17) . . ?
C22_2 C21_2 C20_2 106.7(14) . . ?
O25_2 C21_2 H21_2 111.5 . . ?
C22_2 C21_2 H21_2 111.5 . . ?
C20_2 C21_2 H21_2 111.5 . . ?
O23_2 C22_2 C21_2 106.1(13) . . ?
O23_2 C22_2 C18_2 110.5(15) . . ?
C21_2 C22_2 C18_2 104.7(14) . . ?
O23_2 C22_2 H22_2 111.7 . . ?
C21_2 C22_2 H22_2 111.7 . . ?
C18_2 C22_2 H22_2 111.7 . . ?
C22_2 O23_2 C24_2 110.3(15) . . ?
O25_2 C24_2 O23_2 108.3(16) . . ?
O25_2 C24_2 C26_2 108(2) . . ?
O23_2 C24_2 C26_2 111(2) . . ?
O25_2 C24_2 C27_2 111(3) . . ?
O23_2 C24_2 C27_2 111(2) . . ?
C26_2 C24_2 C27_2 108(2) . . ?
C24_2 O25_2 C21_2 109.8(15) . . ?
C24_2 C26_2 H26A_2 109.5 . . ?
C24_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C24_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C24_2 C27_2 H27A_2 109.5 . . ?
C24_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
C24_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
O29_2 C28_2 C20_2 110.1(17) . . ?
O29_2 C28_2 H28A_2 109.6 . . ?
C20_2 C28_2 H28A_2 109.6 . . ?
O29_2 C28_2 H28B_2 109.6 . . ?
C20_2 C28_2 H28B_2 109.6 . . ?
H28A_2 C28_2 H28B_2 108.1 . . ?
C14_2 C30_2 C30_5 110.2(16) . . ?
C14_2 C30_2 H30A_2 109.6 . . ?
C30_5 C30_2 H30A_2 109.6 . . ?
C14_2 C30_2 H30B_2 109.6 . . ?
C30_5 C30_2 H30B_2 109.6 . . ?
H30A_2 C30_2 H30B_2 108.1 . . ?
C2_3 O1_3 K1 127.4(12) . . ?
O1_3 C2_3 N3_3 120.0(15) . . ?
O1_3 C2_3 C7_3 127.4(15) . . ?
N3_3 C2_3 C7_3 112.4(14) . . ?
C4_3 N3_3 C2_3 123.1(14) . . ?
C4_3 N3_3 H3_3 118.5 . . ?
C2_3 N3_3 H3_3 118.5 . . ?
N5_3 C4_3 N11_3 118.1(15) . . ?
N5_3 C4_3 N3_3 125.4(15) . . ?
N11_3 C4_3 N3_3 116.5(15) . . ?
C4_3 N5_3 C6_3 111.8(14) . . ?
N5_3 C6_3 N10_3 126.3(14) . . ?
N5_3 C6_3 C7_3 127.9(15) . . ?
N10_3 C6_3 C7_3 105.7(13) . . ?
C6_3 C7_3 N8_3 110.7(13) . . ?
C6_3 C7_3 C2_3 119.3(14) . . ?
N8_3 C7_3 C2_3 130.0(14) . . ?
C9_3 N8_3 C7_3 105.4(13) . . ?
N8_3 C9_3 N10_3 111.1(13) . . ?
N8_3 C9_3 C12_3 120.8(14) . . ?
N10_3 C9_3 C12_3 128.1(14) . . ?
C6_3 N10_3 C9_3 107.1(12) . . ?
C6_3 N10_3 C18_3 129.0(14) . . ?
C9_3 N10_3 C18_3 123.9(13) . . ?
C4_3 N11_3 H11A_3 120.0 . . ?
C4_3 N11_3 H11B_3 120.0 . . ?
H11A_3 N11_3 H11B_3 120.0 . . ?
C13_3 C12_3 C17_3 119.7(15) . . ?
C13_3 C12_3 C9_3 118.9(15) . . ?
C17_3 C12_3 C9_3 121.3(16) . . ?
C12_3 C13_3 C14_3 122.7(16) . . ?
C12_3 C13_3 H13_3 118.6 . . ?
C14_3 C13_3 H13_3 118.6 . . ?
C15_3 C14_3 C13_3 117.4(17) . . ?
C15_3 C14_3 C30_3 121.9(18) . . ?
C13_3 C14_3 C30_3 120.7(17) . . ?
C14_3 C15_3 C16_3 122.7(18) . . ?
C14_3 C15_3 H15_3 118.7 . . ?
C16_3 C15_3 H15_3 118.7 . . ?
C15_3 C16_3 C17_3 118.3(18) . . ?
C15_3 C16_3 H16_3 120.9 . . ?
C17_3 C16_3 H16_3 120.9 . . ?
C12_3 C17_3 C16_3 119.0(17) . . ?
C12_3 C17_3 H17_3 120.5 . . ?
C16_3 C17_3 H17_3 120.5 . . ?
O19_3 C18_3 N10_3 109.7(14) . . ?
O19_3 C18_3 C22_3 108.1(13) . . ?
N10_3 C18_3 C22_3 113.0(13) . . ?
O19_3 C18_3 H18_3 108.7 . . ?
N10_3 C18_3 H18_3 108.7 . . ?
C22_3 C18_3 H18_3 108.7 . . ?
C18_3 O19_3 C20_3 111.4(13) . . ?
O19_3 C20_3 C28_3 107.7(16) . . ?
O19_3 C20_3 C21_3 104.5(14) . . ?
C28_3 C20_3 C21_3 114.8(17) . . ?
O19_3 C20_3 H20_3 109.9 . . ?
C28_3 C20_3 H20_3 109.9 . . ?
C21_3 C20_3 H20_3 109.9 . . ?
O25_3 C21_3 C22_3 102.3(15) . . ?
O25_3 C21_3 C20_3 107.2(17) . . ?
C22_3 C21_3 C20_3 107.7(14) . . ?
O25_3 C21_3 H21_3 113.0 . . ?
C22_3 C21_3 H21_3 113.0 . . ?
C20_3 C21_3 H21_3 113.0 . . ?
O23_3 C22_3 C21_3 105.9(13) . . ?
O23_3 C22_3 C18_3 110.3(14) . . ?
C21_3 C22_3 C18_3 104.2(13) . . ?
O23_3 C22_3 H22_3 112.0 . . ?
C21_3 C22_3 H22_3 112.0 . . ?
C18_3 C22_3 H22_3 112.0 . . ?
C24_3 O23_3 C22_3 111.1(15) . . ?
O23_3 C24_3 O25_3 107.2(16) . . ?
O23_3 C24_3 C27_3 112(2) . . ?
O25_3 C24_3 C27_3 106(2) . . ?
O23_3 C24_3 C26_3 104(2) . . ?
O25_3 C24_3 C26_3 115(3) . . ?
C27_3 C24_3 C26_3 113(2) . . ?
C24_3 O25_3 C21_3 111.8(15) . . ?
C24_3 C26_3 H26A_3 109.5 . . ?
C24_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
C24_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C24_3 C27_3 H27A_3 109.5 . . ?
C24_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
C24_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
O29_3 C28_3 C20_3 109.9(18) . . ?
O29_3 C28_3 H28A_3 109.7 . . ?
C20_3 C28_3 H28A_3 109.7 . . ?
O29_3 C28_3 H28B_3 109.7 . . ?
C20_3 C28_3 H28B_3 109.7 . . ?
H28A_3 C28_3 H28B_3 108.2 . . ?
C14_3 C30_3 C30_6 111.6(18) . . ?
C14_3 C30_3 H30A_3 109.3 . . ?
C30_6 C30_3 H30A_3 109.3 . . ?
C14_3 C30_3 H30B_3 109.3 . . ?
C30_6 C30_3 H30B_3 109.3 . . ?
H30A_3 C30_3 H30B_3 108.0 . . ?
C2_4 O1_4 K1 130.0(12) . . ?
O1_4 C2_4 C7_4 128.0(16) . . ?
O1_4 C2_4 N3_4 119.5(15) . . ?
C7_4 C2_4 N3_4 112.5(14) . . ?
C4_4 N3_4 C2_4 124.4(15) . . ?
C4_4 N3_4 H3_4 117.8 . . ?
C2_4 N3_4 H3_4 117.8 . . ?
N5_4 C4_4 N11_4 119.4(16) . . ?
N5_4 C4_4 N3_4 123.9(15) . . ?
N11_4 C4_4 N3_4 116.5(15) . . ?
C4_4 N5_4 C6_4 112.6(14) . . ?
N5_4 C6_4 C7_4 128.3(15) . . ?
N5_4 C6_4 N10_4 126.7(15) . . ?
C7_4 C6_4 N10_4 104.9(13) . . ?
N8_4 C7_4 C6_4 111.6(14) . . ?
N8_4 C7_4 C2_4 130.3(15) . . ?
C6_4 C7_4 C2_4 118.1(15) . . ?
C9_4 N8_4 C7_4 105.5(13) . . ?
N8_4 C9_4 N10_4 111.8(13) . . ?
N8_4 C9_4 C12_4 122.8(15) . . ?
N10_4 C9_4 C12_4 125.3(14) . . ?
C6_4 N10_4 C9_4 106.1(12) . . ?
C6_4 N10_4 C18_4 127.7(14) . . ?
C9_4 N10_4 C18_4 126.0(14) . . ?
C4_4 N11_4 H11A_4 120.0 . . ?
C4_4 N11_4 H11B_4 120.0 . . ?
H11A_4 N11_4 H11B_4 120.0 . . ?
C13_4 C12_4 C17_4 118.9(15) . . ?
C13_4 C12_4 C9_4 117.2(15) . . ?
C17_4 C12_4 C9_4 123.9(17) . . ?
C12_4 C13_4 C14_4 121.5(16) . . ?
C12_4 C13_4 H13_4 119.3 . . ?
C14_4 C13_4 H13_4 119.3 . . ?
C15_4 C14_4 C13_4 118.3(16) . . ?
C15_4 C14_4 C30_4 124.0(17) . . ?
C13_4 C14_4 C30_4 117.7(16) . . ?
C16_4 C15_4 C14_4 120.2(17) . . ?
C16_4 C15_4 H15_4 119.9 . . ?
C14_4 C15_4 H15_4 119.9 . . ?
C17_4 C16_4 C15_4 121.1(18) . . ?
C17_4 C16_4 H16_4 119.5 . . ?
C15_4 C16_4 H16_4 119.5 . . ?
C16_4 C17_4 C12_4 119.9(18) . . ?
C16_4 C17_4 H17_4 120.0 . . ?
C12_4 C17_4 H17_4 120.0 . . ?
O19_4 C18_4 N10_4 110.8(15) . . ?
O19_4 C18_4 C22_4 106.8(14) . . ?
N10_4 C18_4 C22_4 113.1(15) . . ?
O19_4 C18_4 H18_4 108.7 . . ?
N10_4 C18_4 H18_4 108.7 . . ?
C22_4 C18_4 H18_4 108.7 . . ?
C18_4 O19_4 C20_4 111.6(14) . . ?
O19_4 C20_4 C28_4 110.9(17) . . ?
O19_4 C20_4 C21_4 106.6(14) . . ?
C28_4 C20_4 C21_4 113.3(16) . . ?
O19_4 C20_4 H20_4 108.6 . . ?
C28_4 C20_4 H20_4 108.6 . . ?
C21_4 C20_4 H20_4 108.6 . . ?
O25_4 C21_4 C22_4 104.4(14) . . ?
O25_4 C21_4 C20_4 111.4(16) . . ?
C22_4 C21_4 C20_4 105.9(15) . . ?
O25_4 C21_4 H21_4 111.6 . . ?
C22_4 C21_4 H21_4 111.6 . . ?
C20_4 C21_4 H21_4 111.6 . . ?
O23_4 C22_4 C21_4 106.3(14) . . ?
O23_4 C22_4 C18_4 113.2(17) . . ?
C21_4 C22_4 C18_4 105.1(15) . . ?
O23_4 C22_4 H22_4 110.7 . . ?
C21_4 C22_4 H22_4 110.7 . . ?
C18_4 C22_4 H22_4 110.7 . . ?
C22_4 O23_4 C24_4 111.4(15) . . ?
O23_4 C24_4 O25_4 107.2(14) . . ?
O23_4 C24_4 C26_4 111(2) . . ?
O25_4 C24_4 C26_4 110.4(19) . . ?
O23_4 C24_4 C27_4 102.0(17) . . ?
O25_4 C24_4 C27_4 111.8(19) . . ?
C26_4 C24_4 C27_4 114(2) . . ?
C24_4 O25_4 C21_4 109.3(14) . . ?
C24_4 C26_4 H26A_4 109.5 . . ?
C24_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
C24_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
C24_4 C27_4 H27A_4 109.5 . . ?
C24_4 C27_4 H27B_4 109.5 . . ?
H27A_4 C27_4 H27B_4 109.5 . . ?
C24_4 C27_4 H27C_4 109.5 . . ?
H27A_4 C27_4 H27C_4 109.5 . . ?
H27B_4 C27_4 H27C_4 109.5 . . ?
O29_4^a C28_4 C20_4 112(2) . . ?
O29_4^b C28_4 C20_4 112(2) . . ?
O29_4^a C28_4 H28A_4^a 109.2 . . ?
C20_4 C28_4 H28A_4^a 109.2 . . ?
O29_4^a C28_4 H28B_4^a 109.2 . . ?
C20_4 C28_4 H28B_4^a 109.2 . . ?
H28A_4^a C28_4 H28B_4^a 107.9 . . ?
O29_4^b C28_4 H28A_4^b 109.3 . . ?
C20_4 C28_4 H28A_4^b 109.3 . . ?
O29_4^b C28_4 H28B_4^b 109.3 . . ?
C20_4 C28_4 H28B_4^b 109.3 . . ?
H28A_4^b C28_4 H28B_4^b 107.9 . . ?
C14_4 C30_4 C30_7 114.1(18) . . ?
C14_4 C30_4 H30A_4 108.7 . . ?
C30_7 C30_4 H30A_4 108.7 . . ?
C14_4 C30_4 H30B_4 108.7 . . ?
C30_7 C30_4 H30B_4 108.7 . . ?
H30A_4 C30_4 H30B_4 107.6 . . ?
C2_5 O1_5 K1 128.8(12) . . ?
O1_5 C2_5 N3_5 121.3(15) . . ?
O1_5 C2_5 C7_5 126.4(16) . . ?
N3_5 C2_5 C7_5 112.3(15) . . ?
C4_5 N3_5 C2_5 124.6(15) . . ?
C4_5 N3_5 H3_5 117.7 . . ?
C2_5 N3_5 H3_5 117.7 . . ?
N5_5 C4_5 N11_5 117.0(16) . . ?
N5_5 C4_5 N3_5 124.1(16) . . ?
N11_5 C4_5 N3_5 119.0(16) . . ?
C4_5 N5_5 C6_5 111.6(15) . . ?
N5_5 C6_5 C7_5 129.1(15) . . ?
N5_5 C6_5 N10_5 125.5(15) . . ?
C7_5 C6_5 N10_5 105.3(13) . . ?
C6_5 C7_5 N8_5 112.4(13) . . ?
C6_5 C7_5 C2_5 118.1(15) . . ?
N8_5 C7_5 C2_5 129.4(15) . . ?
C9_5 N8_5 C7_5 103.8(13) . . ?
N8_5 C9_5 N10_5 113.3(14) . . ?
N8_5 C9_5 C12_5 123.0(15) . . ?
N10_5 C9_5 C12_5 123.6(14) . . ?
C6_5 N10_5 C9_5 105.1(12) . . ?
C6_5 N10_5 C18_5 128.5(14) . . ?
C9_5 N10_5 C18_5 126.3(14) . . ?
C4_5 N11_5 H11A_5 120.0 . . ?
C4_5 N11_5 H11B_5 120.0 . . ?
H11A_5 N11_5 H11B_5 120.0 . . ?
C13_5 C12_5 C17_5 118.9(15) . . ?
C13_5 C12_5 C9_5 115.5(15) . . ?
C17_5 C12_5 C9_5 125.4(16) . . ?
C12_5 C13_5 C14_5 121.7(16) . . ?
C12_5 C13_5 H13_5 119.2 . . ?
C14_5 C13_5 H13_5 119.2 . . ?
C13_5 C14_5 C15_5 117.3(16) . . ?
C13_5 C14_5 C30_5 119.3(16) . . ?
C15_5 C14_5 C30_5 123.5(16) . . ?
C16_5 C15_5 C14_5 121.9(17) . . ?
C16_5 C15_5 H15_5 119.1 . . ?
C14_5 C15_5 H15_5 119.1 . . ?
C17_5 C16_5 C15_5 118.1(17) . . ?
C17_5 C16_5 H16_5 121.0 . . ?
C15_5 C16_5 H16_5 121.0 . . ?
C16_5 C17_5 C12_5 122.1(17) . . ?
C16_5 C17_5 H17_5 119.0 . . ?
C12_5 C17_5 H17_5 119.0 . . ?
O19_5 C18_5 N10_5 112.9(16) . . ?
O19_5 C18_5 C22_5 106.2(14) . . ?
N10_5 C18_5 C22_5 112.4(15) . . ?
O19_5 C18_5 H18_5 108.4 . . ?
N10_5 C18_5 H18_5 108.4 . . ?
C22_5 C18_5 H18_5 108.4 . . ?
C18_5 O19_5 C20_5 113.3(14) . . ?
O19_5 C20_5 C28_5 113.5(18) . . ?
O19_5 C20_5 C21_5 105.3(14) . . ?
C28_5 C20_5 C21_5 113.1(17) . . ?
O19_5 C20_5 H20_5 108.2 . . ?
C28_5 C20_5 H20_5 108.2 . . ?
C21_5 C20_5 H20_5 108.2 . . ?
O25_5 C21_5 C22_5 105.2(14) . . ?
O25_5 C21_5 C20_5 114.7(17) . . ?
C22_5 C21_5 C20_5 106.2(14) . . ?
O25_5 C21_5 H21_5 110.1 . . ?
C22_5 C21_5 H21_5 110.1 . . ?
C20_5 C21_5 H21_5 110.1 . . ?
O23_5 C22_5 C21_5 105.7(14) . . ?
O23_5 C22_5 C18_5 113.1(16) . . ?
C21_5 C22_5 C18_5 105.4(15) . . ?
O23_5 C22_5 H22_5 110.8 . . ?
C21_5 C22_5 H22_5 110.8 . . ?
C18_5 C22_5 H22_5 110.8 . . ?
C22_5 O23_5 C24_5 111.3(15) . . ?
O23_5 C24_5 O25_5 104.6(14) . . ?
O23_5 C24_5 C26_5 108(2) . . ?
O25_5 C24_5 C26_5 108.7(19) . . ?
O23_5 C24_5 C27_5 105.5(18) . . ?
O25_5 C24_5 C27_5 113(2) . . ?
C26_5 C24_5 C27_5 116(2) . . ?
C21_5 O25_5 C24_5 109.9(14) . . ?
C24_5 C26_5 H26A_5 109.5 . . ?
C24_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
C24_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
C24_5 C27_5 H27A_5 109.5 . . ?
C24_5 C27_5 H27B_5 109.5 . . ?
H27A_5 C27_5 H27B_5 109.5 . . ?
C24_5 C27_5 H27C_5 109.5 . . ?
H27A_5 C27_5 H27C_5 109.5 . . ?
H27B_5 C27_5 H27C_5 109.5 . . ?
O29_5^a C28_5 C20_5 109(2) . . ?
O29_5^b C28_5 C20_5 112(2) . . ?
O29_5^a C28_5 H28A_5^a 109.9 . . ?
C20_5 C28_5 H28A_5^a 109.9 . . ?
O29_5^a C28_5 H28B_5^a 109.9 . . ?
C20_5 C28_5 H28B_5^a 109.9 . . ?
H28A_5^a C28_5 H28B_5^a 108.3 . . ?
O29_5^b C28_5 H28A_5^b 109.2 . . ?
C20_5 C28_5 H28A_5^b 109.2 . . ?
O29_5^b C28_5 H28B_5^b 109.2 . . ?
C20_5 C28_5 H28B_5^b 109.2 . . ?
H28A_5^b C28_5 H28B_5^b 107.9 . . ?
C14_5 C30_5 C30_2 110.1(16) . . ?
C14_5 C30_5 H30A_5 109.6 . . ?
C30_2 C30_5 H30A_5 109.6 . . ?
C14_5 C30_5 H30B_5 109.6 . . ?
C30_2 C30_5 H30B_5 109.6 . . ?
H30A_5 C30_5 H30B_5 108.2 . . ?
C2_6 O1_6 K1 129.7(12) . . ?
O1_6 C2_6 N3_6 120.3(15) . . ?
O1_6 C2_6 C7_6 126.7(15) . . ?
N3_6 C2_6 C7_6 113.0(15) . . ?
C4_6 N3_6 C2_6 124.3(14) . . ?
C4_6 N3_6 H3_6 117.8 . . ?
C2_6 N3_6 H3_6 117.8 . . ?
N5_6 C4_6 N3_6 123.2(15) . . ?
N5_6 C4_6 N11_6 119.0(15) . . ?
N3_6 C4_6 N11_6 117.8(15) . . ?
C6_6 N5_6 C4_6 113.0(14) . . ?
N5_6 C6_6 C7_6 127.0(15) . . ?
N5_6 C6_6 N10_6 127.1(15) . . ?
C7_6 C6_6 N10_6 105.9(13) . . ?
C6_6 C7_6 N8_6 110.5(13) . . ?
C6_6 C7_6 C2_6 119.2(15) . . ?
N8_6 C7_6 C2_6 130.0(15) . . ?
C9_6 N8_6 C7_6 104.4(13) . . ?
N8_6 C9_6 N10_6 113.4(13) . . ?
N8_6 C9_6 C12_6 121.9(15) . . ?
N10_6 C9_6 C12_6 124.5(14) . . ?
C9_6 N10_6 C6_6 105.7(12) . . ?
C9_6 N10_6 C18_6 126.4(13) . . ?
C6_6 N10_6 C18_6 127.9(13) . . ?
C4_6 N11_6 H11A_6 120.0 . . ?
C4_6 N11_6 H11B_6 120.0 . . ?
H11A_6 N11_6 H11B_6 120.0 . . ?
C13_6 C12_6 C17_6 120.3(15) . . ?
C13_6 C12_6 C9_6 116.8(15) . . ?
C17_6 C12_6 C9_6 122.6(16) . . ?
C12_6 C13_6 C14_6 121.6(15) . . ?
C12_6 C13_6 H13_6 119.2 . . ?
C14_6 C13_6 H13_6 119.2 . . ?
C15_6 C14_6 C13_6 117.4(16) . . ?
C15_6 C14_6 C30_6 122.0(17) . . ?
C13_6 C14_6 C30_6 120.6(17) . . ?
C14_6 C15_6 C16_6 121.3(17) . . ?
C14_6 C15_6 H15_6 119.4 . . ?
C16_6 C15_6 H15_6 119.4 . . ?
C17_6 C16_6 C15_6 119.6(18) . . ?
C17_6 C16_6 H16_6 120.2 . . ?
C15_6 C16_6 H16_6 120.2 . . ?
C16_6 C17_6 C12_6 119.7(17) . . ?
C16_6 C17_6 H17_6 120.1 . . ?
C12_6 C17_6 H17_6 120.1 . . ?
O19_6 C18_6 N10_6 110.0(14) . . ?
O19_6 C18_6 C22_6 106.3(13) . . ?
N10_6 C18_6 C22_6 113.4(14) . . ?
O19_6 C18_6 H18_6 109.0 . . ?
N10_6 C18_6 H18_6 109.0 . . ?
C22_6 C18_6 H18_6 109.0 . . ?
C18_6 O19_6 C20_6 111.8(13) . . ?
O19_6 C20_6 C28_6 109.1(18) . . ?
O19_6 C20_6 C21_6 107.0(14) . . ?
C28_6 C20_6 C21_6 112.2(18) . . ?
O19_6 C20_6 H20_6 109.5 . . ?
C28_6 C20_6 H20_6 109.5 . . ?
C21_6 C20_6 H20_6 109.5 . . ?
O25_6 C21_6 C22_6 105.3(15) . . ?
O25_6 C21_6 C20_6 110.0(18) . . ?
C22_6 C21_6 C20_6 105.6(14) . . ?
O25_6 C21_6 H21_6 111.8 . . ?
C22_6 C21_6 H21_6 111.8 . . ?
C20_6 C21_6 H21_6 111.8 . . ?
O23_6 C22_6 C21_6 103.6(14) . . ?
O23_6 C22_6 C18_6 107.7(15) . . ?
C21_6 C22_6 C18_6 106.4(14) . . ?
O23_6 C22_6 H22_6 112.8 . . ?
C21_6 C22_6 H22_6 112.8 . . ?
C18_6 C22_6 H22_6 112.8 . . ?
C24_6 O23_6 C22_6 110.5(15) . . ?
O23_6 C24_6 O25_6 104.8(17) . . ?
O23_6 C24_6 C26_6 116(2) . . ?
O25_6 C24_6 C26_6 115(3) . . ?
O23_6 C24_6 C27_6 110(2) . . ?
O25_6 C24_6 C27_6 103(2) . . ?
C26_6 C24_6 C27_6 107(2) . . ?
C21_6 O25_6 C24_6 111.9(16) . . ?
C24_6 C26_6 H26A_6 109.5 . . ?
C24_6 C26_6 H26B_6 109.5 . . ?
H26A_6 C26_6 H26B_6 109.5 . . ?
C24_6 C26_6 H26C_6 109.5 . . ?
H26A_6 C26_6 H26C_6 109.5 . . ?
H26B_6 C26_6 H26C_6 109.5 . . ?
C24_6 C27_6 H27A_6 109.5 . . ?
C24_6 C27_6 H27B_6 109.5 . . ?
H27A_6 C27_6 H27B_6 109.5 . . ?
C24_6 C27_6 H27C_6 109.5 . . ?
H27A_6 C27_6 H27C_6 109.5 . . ?
H27B_6 C27_6 H27C_6 109.5 . . ?
O29_6 C28_6 C20_6 108(2) . . ?
O29_6 C28_6 H28A_6 110.0 . . ?
C20_6 C28_6 H28A_6 110.0 . . ?
O29_6 C28_6 H28B_6 110.0 . . ?
C20_6 C28_6 H28B_6 110.0 . . ?
H28A_6 C28_6 H28B_6 108.4 . . ?
C14_6 C30_6 C30_3 113.2(18) . . ?
C14_6 C30_6 H30A_6 108.9 . . ?
C30_3 C30_6 H30A_6 108.9 . . ?
C14_6 C30_6 H30B_6 108.9 . . ?
C30_3 C30_6 H30B_6 108.9 . . ?
H30A_6 C30_6 H30B_6 107.7 . . ?
C2_7 O1_7 K1 132.2(11) . . ?
O1_7 C2_7 N3_7 119.9(15) . . ?
O1_7 C2_7 C7_7 126.0(16) . . ?
N3_7 C2_7 C7_7 113.8(15) . . ?
C4_7 N3_7 C2_7 123.8(15) . . ?
C4_7 N3_7 H3_7 118.1 . . ?
C2_7 N3_7 H3_7 118.1 . . ?
N5_7 C4_7 N11_7 117.0(15) . . ?
N5_7 C4_7 N3_7 124.1(15) . . ?
N11_7 C4_7 N3_7 118.9(15) . . ?
C4_7 N5_7 C6_7 111.1(14) . . ?
N5_7 C6_7 C7_7 128.4(15) . . ?
N5_7 C6_7 N10_7 124.8(15) . . ?
C7_7 C6_7 N10_7 106.7(13) . . ?
C2_7 C7_7 C6_7 118.6(15) . . ?
C2_7 C7_7 N8_7 130.9(15) . . ?
C6_7 C7_7 N8_7 110.5(13) . . ?
C9_7 N8_7 C7_7 104.2(13) . . ?
N8_7 C9_7 N10_7 112.9(13) . . ?
N8_7 C9_7 C12_7 120.0(15) . . ?
N10_7 C9_7 C12_7 127.0(14) . . ?
C6_7 N10_7 C9_7 105.5(12) . . ?
C6_7 N10_7 C18_7 129.3(14) . . ?
C9_7 N10_7 C18_7 125.2(14) . . ?
C4_7 N11_7 H11A_7 120.0 . . ?
C4_7 N11_7 H11B_7 120.0 . . ?
H11A_7 N11_7 H11B_7 120.0 . . ?
C17_7 C12_7 C13_7 121.8(15) . . ?
C17_7 C12_7 C9_7 122.8(16) . . ?
C13_7 C12_7 C9_7 115.3(15) . . ?
C12_7 C13_7 C14_7 120.6(15) . . ?
C12_7 C13_7 H13_7 119.7 . . ?
C14_7 C13_7 H13_7 119.7 . . ?
C15_7 C14_7 C13_7 119.2(16) . . ?
C15_7 C14_7 C30_7 123.5(17) . . ?
C13_7 C14_7 C30_7 117.3(16) . . ?
C14_7 C15_7 C16_7 120.2(17) . . ?
C14_7 C15_7 H15_7 119.9 . . ?
C16_7 C15_7 H15_7 119.9 . . ?
C17_7 C16_7 C15_7 119.8(17) . . ?
C17_7 C16_7 H16_7 120.1 . . ?
C15_7 C16_7 H16_7 120.1 . . ?
C12_7 C17_7 C16_7 118.4(17) . . ?
C12_7 C17_7 H17_7 120.8 . . ?
C16_7 C17_7 H17_7 120.8 . . ?
O19_7 C18_7 N10_7 110.6(14) . . ?
O19_7 C18_7 C22_7 106.9(13) . . ?
N10_7 C18_7 C22_7 115.2(14) . . ?
O19_7 C18_7 H18_7 108.0 . . ?
N10_7 C18_7 H18_7 108.0 . . ?
C22_7 C18_7 H18_7 108.0 . . ?
C18_7 O19_7 C20_7 110.8(14) . . ?
O19_7 C20_7 C28_7 106.5(18) . . ?
O19_7 C20_7 C21_7 107.8(14) . . ?
C28_7 C20_7 C21_7 115.3(18) . . ?
O19_7 C20_7 H20_7 109.0 . . ?
C28_7 C20_7 H20_7 109.0 . . ?
C21_7 C20_7 H20_7 109.0 . . ?
O25_7 C21_7 C22_7 104.4(15) . . ?
O25_7 C21_7 C20_7 111.3(17) . . ?
C22_7 C21_7 C20_7 105.7(14) . . ?
O25_7 C21_7 H21_7 111.7 . . ?
C22_7 C21_7 H21_7 111.7 . . ?
C20_7 C21_7 H21_7 111.7 . . ?
O23_7 C22_7 C21_7 104.4(15) . . ?
O23_7 C22_7 C18_7 107.5(15) . . ?
C21_7 C22_7 C18_7 104.9(14) . . ?
O23_7 C22_7 H22_7 113.1 . . ?
C21_7 C22_7 H22_7 113.1 . . ?
C18_7 C22_7 H22_7 113.1 . . ?
C24_7 O23_7 C22_7 108.4(15) . . ?
O23_7 C24_7 O25_7 103.5(17) . . ?
O23_7 C24_7 C27_7 113(2) . . ?
O25_7 C24_7 C27_7 105(2) . . ?
O23_7 C24_7 C26_7 110(2) . . ?
O25_7 C24_7 C26_7 114(3) . . ?
C27_7 C24_7 C26_7 112(2) . . ?
C21_7 O25_7 C24_7 109.1(16) . . ?
C24_7 C26_7 H26A_7 109.5 . . ?
C24_7 C26_7 H26B_7 109.5 . . ?
H26A_7 C26_7 H26B_7 109.5 . . ?
C24_7 C26_7 H26C_7 109.5 . . ?
H26A_7 C26_7 H26C_7 109.5 . . ?
H26B_7 C26_7 H26C_7 109.5 . . ?
C24_7 C27_7 H27A_7 109.5 . . ?
C24_7 C27_7 H27B_7 109.5 . . ?
H27A_7 C27_7 H27B_7 109.5 . . ?
C24_7 C27_7 H27C_7 109.5 . . ?
H27A_7 C27_7 H27C_7 109.5 . . ?
H27B_7 C27_7 H27C_7 109.5 . . ?
O29_7 C28_7 C20_7 106(2) . . ?
O29_7 C28_7 H28A_7 110.6 . . ?
C20_7 C28_7 H28A_7 110.6 . . ?
O29_7 C28_7 H28B_7 110.6 . . ?
C20_7 C28_7 H28B_7 110.6 . . ?
H28A_7 C28_7 H28B_7 108.8 . . ?
C14_7 C30_7 C30_4 110.9(17) . . ?
C14_7 C30_7 H30A_7 109.5 . . ?
C30_4 C30_7 H30A_7 109.5 . . ?
C14_7 C30_7 H30B_7 109.5 . . ?
C30_4 C30_7 H30B_7 109.5 . . ?
H30A_7 C30_7 H30B_7 108.1 . . ?
C2_8 O1_8 K1 131.9(12) . . ?
O1_8 C2_8 N3_8 122.0(16) . . ?
O1_8 C2_8 C7_8 125.7(16) . . ?
N3_8 C2_8 C7_8 112.3(15) . . ?
C4_8 N3_8 C2_8 124.8(15) . . ?
C4_8 N3_8 H3_8 117.6 . . ?
C2_8 N3_8 H3_8 117.6 . . ?
N11_8 C4_8 N3_8 117.0(16) . . ?
N11_8 C4_8 N5_8 119.0(16) . . ?
N3_8 C4_8 N5_8 123.8(16) . . ?
C6_8 N5_8 C4_8 111.3(15) . . ?
N5_8 C6_8 C7_8 128.9(15) . . ?
N5_8 C6_8 N10_8 125.6(15) . . ?
C7_8 C6_8 N10_8 105.5(14) . . ?
C6_8 C7_8 N8_8 111.1(14) . . ?
C6_8 C7_8 C2_8 118.6(15) . . ?
N8_8 C7_8 C2_8 130.3(15) . . ?
C9_8 N8_8 C7_8 105.6(14) . . ?
N8_8 C9_8 N10_8 111.6(14) . . ?
N8_8 C9_8 C12_8 123.3(15) . . ?
N10_8 C9_8 C12_8 125.0(15) . . ?
C9_8 N10_8 C6_8 106.0(12) . . ?
C9_8 N10_8 C18_8 124.8(14) . . ?
C6_8 N10_8 C18_8 129.1(15) . . ?
C4_8 N11_8 H11A_8 120.0 . . ?
C4_8 N11_8 H11B_8 120.0 . . ?
H11A_8 N11_8 H11B_8 120.0 . . ?
C17_8 C12_8 C13_8 120.7(16) . . ?
C17_8 C12_8 C9_8 124.5(18) . . ?
C13_8 C12_8 C9_8 114.7(16) . . ?
C12_8 C13_8 C14_8 120.4(16) . . ?
C12_8 C13_8 H13_8 119.8 . . ?
C14_8 C13_8 H13_8 119.8 . . ?
C15_8 C14_8 C13_8 118.5(17) . . ?
C15_8 C14_8 C30_8 122.3(17) . . ?
C13_8 C14_8 C30_8 119.1(17) . . ?
C16_8 C15_8 C14_8 119.5(18) . . ?
C16_8 C15_8 H15_8 120.3 . . ?
C14_8 C15_8 H15_8 120.3 . . ?
C15_8 C16_8 C17_8 123.6(19) . . ?
C15_8 C16_8 H16_8 118.2 . . ?
C17_8 C16_8 H16_8 118.2 . . ?
C12_8 C17_8 C16_8 117.3(18) . . ?
C12_8 C17_8 H17_8 121.3 . . ?
C16_8 C17_8 H17_8 121.3 . . ?
O19_8 C18_8 N10_8 109.9(15) . . ?
O19_8 C18_8 C22_8 106.6(15) . . ?
N10_8 C18_8 C22_8 113.4(15) . . ?
O19_8 C18_8 H18_8 108.9 . . ?
N10_8 C18_8 H18_8 108.9 . . ?
C22_8 C18_8 H18_8 108.9 . . ?
C18_8 O19_8 C20_8 112.4(16) . . ?
O19_8 C20_8 C28_8 108(2) . . ?
O19_8 C20_8 C21_8 107.0(16) . . ?
C28_8 C20_8 C21_8 116.3(19) . . ?
O19_8 C20_8 H20_8 108.4 . . ?
C28_8 C20_8 H20_8 108.4 . . ?
C21_8 C20_8 H20_8 108.4 . . ?
O25_8 C21_8 C20_8 109.5(19) . . ?
O25_8 C21_8 C22_8 106.3(14) . . ?
C20_8 C21_8 C22_8 105.1(16) . . ?
O25_8 C21_8 H21_8 111.9 . . ?
C20_8 C21_8 H21_8 111.9 . . ?
C22_8 C21_8 H21_8 111.9 . . ?
O23_8 C22_8 C18_8 107.7(15) . . ?
O23_8 C22_8 C21_8 102.3(13) . . ?
C18_8 C22_8 C21_8 105.5(15) . . ?
O23_8 C22_8 H22_8 113.5 . . ?
C18_8 C22_8 H22_8 113.5 . . ?
C21_8 C22_8 H22_8 113.5 . . ?
C24_8 O23_8 C22_8 107.2(13) . . ?
O25_8 C24_8 O23_8 105.7(15) . . ?
O25_8 C24_8 C26_8 108(2) . . ?
O23_8 C24_8 C26_8 111.6(18) . . ?
O25_8 C24_8 C27_8 109.0(19) . . ?
O23_8 C24_8 C27_8 107.1(19) . . ?
C26_8 C24_8 C27_8 115(2) . . ?
C24_8 O25_8 C21_8 107.3(15) . . ?
C24_8 C26_8 H26A_8 109.5 . . ?
C24_8 C26_8 H26B_8 109.5 . . ?
H26A_8 C26_8 H26B_8 109.5 . . ?
C24_8 C26_8 H26C_8 109.5 . . ?
H26A_8 C26_8 H26C_8 109.5 . . ?
H26B_8 C26_8 H26C_8 109.5 . . ?
C24_8 C27_8 H27A_8 109.5 . . ?
C24_8 C27_8 H27B_8 109.5 . . ?
H27A_8 C27_8 H27B_8 109.5 . . ?
C24_8 C27_8 H27C_8 109.5 . . ?
H27A_8 C27_8 H27C_8 109.5 . . ?
H27B_8 C27_8 H27C_8 109.5 . . ?
O29_8^a C28_8 C20_8 107(3) . . ?
O29_8^b C28_8 C20_8 110(2) . . ?
O29_8^a C28_8 H28A_8^a 110.2 . . ?
C20_8 C28_8 H28A_8^a 110.2 . . ?
O29_8^a C28_8 H28B_8^a 110.2 . . ?
C20_8 C28_8 H28B_8^a 110.2 . . ?
H28A_8^a C28_8 H28B_8^a 108.5 . . ?
O29_8^b C28_8 H28A_8^b 109.7 . . ?
C20_8 C28_8 H28A_8^b 109.7 . . ?
O29_8^b C28_8 H28B_8^b 109.7 . . ?
C20_8 C28_8 H28B_8^b 109.7 . . ?
H28A_8^b C28_8 H28B_8^b 108.2 . . ?
C14_8 C30_8 C30_1 112.7(17) . . ?
C14_8 C30_8 H30A_8 109.0 . . ?
C30_1 C30_8 H30A_8 109.0 . . ?
C14_8 C30_8 H30B_8 109.0 . . ?
C30_1 C30_8 H30B_8 109.0 . . ?
H30A_8 C30_8 H30B_8 107.8 . . ?
O_13 S_13 C1_13 109(3) . . ?
O_13 S_13 C2_13 103(2) . . ?
C1_13 S_13 C2_13 104(3) . . ?
O_15 S_15 C2_15 111(2) . . ?
O_15 S_15 C1_15 103(3) . . ?
C2_15 S_15 C1_15 96(3) . . ?
O_17 S_17 C1_17 102(3) . . ?
O_17 S_17 C2_17 101(3) . . ?
C1_17 S_17 C2_17 94(3) . . ?
O_21^b S_21 C2_21^b 106(4) . . ?
O_21^c S_21 C1_21^c 104(4) . . ?
O_21^c S_21 C2_21^c 102(4) . . ?
C1_21^c S_21 C2_21^c 98(3) . . ?
O_21^b S_21 C1_21^b 103(4) . . ?
C2_21^b S_21 C1_21^b 97(3) . . ?
O_22^a S_22^a C2_22^a 106(3) . . ?
O_22^a S_22^a C1_22^a 101(3) . . ?
C2_22^a S_22^a C1_22^a 99(3) . . ?
O_23^b S_23^b C2_23^b 109(3) . . ?
O_23^b S_23^b C1_23^b 108(3) . . ?
C2_23^b S_23^b C1_23^b 97(2) . . ?
O_24^b S_24^b C2_24^b 101(3) . . ?
O_24^b S_24^b C1_24^b 104(3) . . ?
C2_24^b S_24^b C1_24^b 106(3) . . ?
O_25^a S_25^a C2_25^a 105(3) . . ?
O_25^a S_25^a C1_25^a 102(3) . . ?
C2_25^a S_25^a C1_25^a 112(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1_1 C2_1 N3_1 40(3) . . . . ?
K1 O1_1 C2_1 C7_1 -140.2(19) . . . . ?
O1_1 C2_1 N3_1 C4_1 177(2) . . . . ?
C7_1 C2_1 N3_1 C4_1 -3(3) . . . . ?
C2_1 N3_1 C4_1 N5_1 -2(3) . . . . ?
C2_1 N3_1 C4_1 N11_1 -178.6(19) . . . . ?
N11_1 C4_1 N5_1 C6_1 -177.7(18) . . . . ?
N3_1 C4_1 N5_1 C6_1 6(3) . . . . ?
C4_1 N5_1 C6_1 N10_1 -179.7(19) . . . . ?
C4_1 N5_1 C6_1 C7_1 -5(3) . . . . ?
N5_1 C6_1 C7_1 N8_1 -176(2) . . . . ?
N10_1 C6_1 C7_1 N8_1 0(2) . . . . ?
N5_1 C6_1 C7_1 C2_1 0(3) . . . . ?
N10_1 C6_1 C7_1 C2_1 175.7(19) . . . . ?
O1_1 C2_1 C7_1 C6_1 -176(2) . . . . ?
N3_1 C2_1 C7_1 C6_1 4(3) . . . . ?
O1_1 C2_1 C7_1 N8_1 -1(4) . . . . ?
N3_1 C2_1 C7_1 N8_1 179(2) . . . . ?
C6_1 C7_1 N8_1 C9_1 1(3) . . . . ?
C2_1 C7_1 N8_1 C9_1 -175(2) . . . . ?
C7_1 N8_1 C9_1 N10_1 -1(2) . . . . ?
C7_1 N8_1 C9_1 C12_1 -173.1(19) . . . . ?
N5_1 C6_1 N10_1 C9_1 176(2) . . . . ?
C7_1 C6_1 N10_1 C9_1 0(2) . . . . ?
N5_1 C6_1 N10_1 C18_1 -4(3) . . . . ?
C7_1 C6_1 N10_1 C18_1 179.2(19) . . . . ?
N8_1 C9_1 N10_1 C6_1 1(2) . . . . ?
C12_1 C9_1 N10_1 C6_1 172(2) . . . . ?
N8_1 C9_1 N10_1 C18_1 -179.2(17) . . . . ?
C12_1 C9_1 N10_1 C18_1 -7(3) . . . . ?
N8_1 C9_1 C12_1 C13_1 34(3) . . . . ?
N10_1 C9_1 C12_1 C13_1 -137(2) . . . . ?
N8_1 C9_1 C12_1 C17_1 -139(2) . . . . ?
N10_1 C9_1 C12_1 C17_1 50(3) . . . . ?
C17_1 C12_1 C13_1 C14_1 -2(2) . . . . ?
C9_1 C12_1 C13_1 C14_1 -175.0(18) . . . . ?
C12_1 C13_1 C14_1 C15_1 -1(2) . . . . ?
C12_1 C13_1 C14_1 C30_1 178.9(19) . . . . ?
C13_1 C14_1 C15_1 C16_1 3(3) . . . . ?
C30_1 C14_1 C15_1 C16_1 -176(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 -3(4) . . . . ?
C15_1 C16_1 C17_1 C12_1 0(3) . . . . ?
C13_1 C12_1 C17_1 C16_1 2(3) . . . . ?
C9_1 C12_1 C17_1 C16_1 175.2(19) . . . . ?
C6_1 N10_1 C18_1 O19_1 94(2) . . . . ?
C9_1 N10_1 C18_1 O19_1 -87(2) . . . . ?
C6_1 N10_1 C18_1 C22_1 -25(3) . . . . ?
C9_1 N10_1 C18_1 C22_1 154.4(17) . . . . ?
N10_1 C18_1 O19_1 C20_1 -101.7(17) . . . . ?
C22_1 C18_1 O19_1 C20_1 23.1(19) . . . . ?
C18_1 O19_1 C20_1 C28_1 105.3(18) . . . . ?
C18_1 O19_1 C20_1 C21_1 -17(2) . . . . ?
O19_1 C20_1 C21_1 O25_1 -107.3(17) . . . . ?
C28_1 C20_1 C21_1 O25_1 131.2(19) . . . . ?
O19_1 C20_1 C21_1 C22_1 4(2) . . . . ?
C28_1 C20_1 C21_1 C22_1 -117.9(19) . . . . ?
O19_1 C18_1 C22_1 O23_1 93.6(17) . . . . ?
N10_1 C18_1 C22_1 O23_1 -145.5(16) . . . . ?
O19_1 C18_1 C22_1 C21_1 -19.3(19) . . . . ?
N10_1 C18_1 C22_1 C21_1 101.6(18) . . . . ?
O25_1 C21_1 C22_1 O23_1 8.6(19) . . . . ?
C20_1 C21_1 C22_1 O23_1 -106.0(16) . . . . ?
O25_1 C21_1 C22_1 C18_1 124.2(15) . . . . ?
C20_1 C21_1 C22_1 C18_1 9.5(19) . . . . ?
C18_1 C22_1 O23_1 C24_1 -138.9(15) . . . . ?
C21_1 C22_1 O23_1 C24_1 -25.8(19) . . . . ?
C22_1 O23_1 C24_1 O25_1 33.9(19) . . . . ?
C22_1 O23_1 C24_1 C26_1 -83(2) . . . . ?
C22_1 O23_1 C24_1 C27_1 151.0(16) . . . . ?
O23_1 C24_1 O25_1 C21_1 -29(2) . . . . ?
C26_1 C24_1 O25_1 C21_1 89(2) . . . . ?
C27_1 C24_1 O25_1 C21_1 -145.4(18) . . . . ?
C22_1 C21_1 O25_1 C24_1 12(2) . . . . ?
C20_1 C21_1 O25_1 C24_1 124.4(17) . . . . ?
O19_1 C20_1 C28_1 O29_1^a 60(3) . . . . ?
C21_1 C20_1 C28_1 O29_1^a 178(2) . . . . ?
O19_1 C20_1 C28_1 O29_1^b -178(2) . . . . ?
C21_1 C20_1 C28_1 O29_1^b -60(3) . . . . ?
C13_1 C14_1 C30_1 C30_8 -91(2) . . . . ?
C15_1 C14_1 C30_1 C30_8 89(2) . . . . ?
K1 O1_2 C2_2 N3_2 43(3) . . . . ?
K1 O1_2 C2_2 C7_2 -140.8(17) . . . . ?
O1_2 C2_2 N3_2 C4_2 174.0(19) . . . . ?
C7_2 C2_2 N3_2 C4_2 -3(3) . . . . ?
C2_2 N3_2 C4_2 N5_2 0(3) . . . . ?
C2_2 N3_2 C4_2 N11_2 -179.7(19) . . . . ?
N11_2 C4_2 N5_2 C6_2 -179.6(17) . . . . ?
N3_2 C4_2 N5_2 C6_2 1(3) . . . . ?
C4_2 N5_2 C6_2 C7_2 2(3) . . . . ?
C4_2 N5_2 C6_2 N10_2 178.7(18) . . . . ?
N5_2 C6_2 C7_2 N8_2 -178.8(18) . . . . ?
N10_2 C6_2 C7_2 N8_2 4(2) . . . . ?
N5_2 C6_2 C7_2 C2_2 -5(3) . . . . ?
N10_2 C6_2 C7_2 C2_2 177.8(18) . . . . ?
O1_2 C2_2 C7_2 C6_2 -172(2) . . . . ?
N3_2 C2_2 C7_2 C6_2 5(3) . . . . ?
O1_2 C2_2 C7_2 N8_2 1(4) . . . . ?
N3_2 C2_2 C7_2 N8_2 178(2) . . . . ?
C6_2 C7_2 N8_2 C9_2 -4(2) . . . . ?
C2_2 C7_2 N8_2 C9_2 -178(2) . . . . ?
C7_2 N8_2 C9_2 N10_2 3(2) . . . . ?
C7_2 N8_2 C9_2 C12_2 -177.5(17) . . . . ?
N8_2 C9_2 N10_2 C6_2 -1(2) . . . . ?
C12_2 C9_2 N10_2 C6_2 179.6(17) . . . . ?
N8_2 C9_2 N10_2 C18_2 -176.6(16) . . . . ?
C12_2 C9_2 N10_2 C18_2 4(3) . . . . ?
N5_2 C6_2 N10_2 C9_2 -179.2(18) . . . . ?
C7_2 C6_2 N10_2 C9_2 -1(2) . . . . ?
N5_2 C6_2 N10_2 C18_2 -4(3) . . . . ?
C7_2 C6_2 N10_2 C18_2 173.8(17) . . . . ?
N8_2 C9_2 C12_2 C13_2 41(2) . . . . ?
N10_2 C9_2 C12_2 C13_2 -139.5(18) . . . . ?
N8_2 C9_2 C12_2 C17_2 -136(2) . . . . ?
N10_2 C9_2 C12_2 C17_2 43(3) . . . . ?
C17_2 C12_2 C13_2 C14_2 1(2) . . . . ?
C9_2 C12_2 C13_2 C14_2 -176.8(17) . . . . ?
C12_2 C13_2 C14_2 C15_2 0(2) . . . . ?
C12_2 C13_2 C14_2 C30_2 -178.7(18) . . . . ?
C13_2 C14_2 C15_2 C16_2 1(3) . . . . ?
C30_2 C14_2 C15_2 C16_2 -180(2) . . . . ?
C14_2 C15_2 C16_2 C17_2 -3(4) . . . . ?
C13_2 C12_2 C17_2 C16_2 -3(3) . . . . ?
C9_2 C12_2 C17_2 C16_2 174(2) . . . . ?
C15_2 C16_2 C17_2 C12_2 4(3) . . . . ?
C9_2 N10_2 C18_2 O19_2 -93(2) . . . . ?
C6_2 N10_2 C18_2 O19_2 93(2) . . . . ?
C9_2 N10_2 C18_2 C22_2 146.5(17) . . . . ?
C6_2 N10_2 C18_2 C22_2 -28(3) . . . . ?
N10_2 C18_2 O19_2 C20_2 -103.9(16) . . . . ?
C22_2 C18_2 O19_2 C20_2 20.3(18) . . . . ?
C18_2 O19_2 C20_2 C28_2 102.9(16) . . . . ?
C18_2 O19_2 C20_2 C21_2 -21.3(19) . . . . ?
O19_2 C20_2 C21_2 O25_2 -100.3(18) . . . . ?
C28_2 C20_2 C21_2 O25_2 139.4(18) . . . . ?
O19_2 C20_2 C21_2 C22_2 13(2) . . . . ?
C28_2 C20_2 C21_2 C22_2 -107.1(19) . . . . ?
O25_2 C21_2 C22_2 O23_2 -2(2) . . . . ?
C20_2 C21_2 C22_2 O23_2 -118.7(17) . . . . ?
O25_2 C21_2 C22_2 C18_2 115.2(17) . . . . ?
C20_2 C21_2 C22_2 C18_2 -1.8(19) . . . . ?
O19_2 C18_2 C22_2 O23_2 103.2(16) . . . . ?
N10_2 C18_2 C22_2 O23_2 -134.4(16) . . . . ?
O19_2 C18_2 C22_2 C21_2 -10.6(18) . . . . ?
N10_2 C18_2 C22_2 C21_2 111.8(17) . . . . ?
C21_2 C22_2 O23_2 C24_2 -3(2) . . . . ?
C18_2 C22_2 O23_2 C24_2 -115.6(18) . . . . ?
C22_2 O23_2 C24_2 O25_2 6(3) . . . . ?
C22_2 O23_2 C24_2 C26_2 -112(2) . . . . ?
C22_2 O23_2 C24_2 C27_2 128(3) . . . . ?
O23_2 C24_2 O25_2 C21_2 -7(3) . . . . ?
C26_2 C24_2 O25_2 C21_2 113(2) . . . . ?
C27_2 C24_2 O25_2 C21_2 -129(3) . . . . ?
C22_2 C21_2 O25_2 C24_2 5(2) . . . . ?
C20_2 C21_2 O25_2 C24_2 120(2) . . . . ?
O19_2 C20_2 C28_2 O29_2 -179.4(16) . . . . ?
C21_2 C20_2 C28_2 O29_2 -61(2) . . . . ?
C15_2 C14_2 C30_2 C30_5 85(2) . . . . ?
C13_2 C14_2 C30_2 C30_5 -96.3(19) . . . . ?
K1 O1_3 C2_3 N3_3 45(3) . . . . ?
K1 O1_3 C2_3 C7_3 -139.8(17) . . . . ?
O1_3 C2_3 N3_3 C4_3 175.6(19) . . . . ?
C7_3 C2_3 N3_3 C4_3 0(3) . . . . ?
C2_3 N3_3 C4_3 N5_3 1(3) . . . . ?
C2_3 N3_3 C4_3 N11_3 179.5(18) . . . . ?
N11_3 C4_3 N5_3 C6_3 178.6(18) . . . . ?
N3_3 C4_3 N5_3 C6_3 -3(3) . . . . ?
C4_3 N5_3 C6_3 N10_3 179.4(18) . . . . ?
C4_3 N5_3 C6_3 C7_3 5(3) . . . . ?
N5_3 C6_3 C7_3 N8_3 178.5(19) . . . . ?
N10_3 C6_3 C7_3 N8_3 3(2) . . . . ?
N5_3 C6_3 C7_3 C2_3 -4(3) . . . . ?
N10_3 C6_3 C7_3 C2_3 -179.9(18) . . . . ?
O1_3 C2_3 C7_3 C6_3 -174(2) . . . . ?
N3_3 C2_3 C7_3 C6_3 2(3) . . . . ?
O1_3 C2_3 C7_3 N8_3 3(4) . . . . ?
N3_3 C2_3 C7_3 N8_3 178(2) . . . . ?
C6_3 C7_3 N8_3 C9_3 -2(2) . . . . ?
C2_3 C7_3 N8_3 C9_3 -179(2) . . . . ?
C7_3 N8_3 C9_3 N10_3 1(2) . . . . ?
C7_3 N8_3 C9_3 C12_3 -178.8(17) . . . . ?
N5_3 C6_3 N10_3 C9_3 -178.0(19) . . . . ?
C7_3 C6_3 N10_3 C9_3 -2(2) . . . . ?
N5_3 C6_3 N10_3 C18_3 0(3) . . . . ?
C7_3 C6_3 N10_3 C18_3 175.3(17) . . . . ?
N8_3 C9_3 N10_3 C6_3 1(2) . . . . ?
C12_3 C9_3 N10_3 C6_3 -179.5(19) . . . . ?
N8_3 C9_3 N10_3 C18_3 -176.8(16) . . . . ?
C12_3 C9_3 N10_3 C18_3 3(3) . . . . ?
N8_3 C9_3 C12_3 C13_3 41(3) . . . . ?
N10_3 C9_3 C12_3 C13_3 -138.7(19) . . . . ?
N8_3 C9_3 C12_3 C17_3 -136(2) . . . . ?
N10_3 C9_3 C12_3 C17_3 44(3) . . . . ?
C17_3 C12_3 C13_3 C14_3 1(2) . . . . ?
C9_3 C12_3 C13_3 C14_3 -175.7(18) . . . . ?
C12_3 C13_3 C14_3 C15_3 2(2) . . . . ?
C12_3 C13_3 C14_3 C30_3 -176.0(19) . . . . ?
C13_3 C14_3 C15_3 C16_3 -4(3) . . . . ?
C30_3 C14_3 C15_3 C16_3 174(2) . . . . ?
C14_3 C15_3 C16_3 C17_3 3(4) . . . . ?
C13_3 C12_3 C17_3 C16_3 -2(3) . . . . ?
C9_3 C12_3 C17_3 C16_3 174.4(19) . . . . ?
C15_3 C16_3 C17_3 C12_3 0(3) . . . . ?
C6_3 N10_3 C18_3 O19_3 92(2) . . . . ?
C9_3 N10_3 C18_3 O19_3 -90(2) . . . . ?
C6_3 N10_3 C18_3 C22_3 -28(3) . . . . ?
C9_3 N10_3 C18_3 C22_3 148.8(17) . . . . ?
N10_3 C18_3 O19_3 C20_3 -106.1(16) . . . . ?
C22_3 C18_3 O19_3 C20_3 17.5(19) . . . . ?
C18_3 O19_3 C20_3 C28_3 101.5(17) . . . . ?
C18_3 O19_3 C20_3 C21_3 -21.0(19) . . . . ?
O19_3 C20_3 C21_3 O25_3 -93.2(18) . . . . ?
C28_3 C20_3 C21_3 O25_3 149.0(18) . . . . ?
O19_3 C20_3 C21_3 C22_3 16(2) . . . . ?
C28_3 C20_3 C21_3 C22_3 -101.6(19) . . . . ?
O25_3 C21_3 C22_3 O23_3 -10(2) . . . . ?
C20_3 C21_3 C22_3 O23_3 -122.7(16) . . . . ?
O25_3 C21_3 C22_3 C18_3 106.5(17) . . . . ?
C20_3 C21_3 C22_3 C18_3 -6(2) . . . . ?
O19_3 C18_3 C22_3 O23_3 107.1(15) . . . . ?
N10_3 C18_3 C22_3 O23_3 -131.3(15) . . . . ?
O19_3 C18_3 C22_3 C21_3 -6.2(18) . . . . ?
N10_3 C18_3 C22_3 C21_3 115.3(16) . . . . ?
C21_3 C22_3 O23_3 C24_3 4(2) . . . . ?
C18_3 C22_3 O23_3 C24_3 -108.7(17) . . . . ?
C22_3 O23_3 C24_3 O25_3 5(2) . . . . ?
C22_3 O23_3 C24_3 C27_3 -111(2) . . . . ?
C22_3 O23_3 C24_3 C26_3 127(2) . . . . ?
O23_3 C24_3 O25_3 C21_3 -12(3) . . . . ?
C27_3 C24_3 O25_3 C21_3 108(2) . . . . ?
C26_3 C24_3 O25_3 C21_3 -127(3) . . . . ?
C22_3 C21_3 O25_3 C24_3 13(3) . . . . ?
C20_3 C21_3 O25_3 C24_3 127(2) . . . . ?
O19_3 C20_3 C28_3 O29_3 179.8(16) . . . . ?
C21_3 C20_3 C28_3 O29_3 -64(2) . . . . ?
C15_3 C14_3 C30_3 C30_6 86(2) . . . . ?
C13_3 C14_3 C30_3 C30_6 -96(2) . . . . ?
K1 O1_4 C2_4 C7_4 -139.0(19) . . . . ?
K1 O1_4 C2_4 N3_4 43(3) . . . . ?
O1_4 C2_4 N3_4 C4_4 174(2) . . . . ?
C7_4 C2_4 N3_4 C4_4 -4(3) . . . . ?
C2_4 N3_4 C4_4 N5_4 6(3) . . . . ?
C2_4 N3_4 C4_4 N11_4 -179(2) . . . . ?
N11_4 C4_4 N5_4 C6_4 -177.1(19) . . . . ?
N3_4 C4_4 N5_4 C6_4 -2(3) . . . . ?
C4_4 N5_4 C6_4 C7_4 -2(3) . . . . ?
C4_4 N5_4 C6_4 N10_4 -179(2) . . . . ?
N5_4 C6_4 C7_4 N8_4 -177(2) . . . . ?
N10_4 C6_4 C7_4 N8_4 0(2) . . . . ?
N5_4 C6_4 C7_4 C2_4 3(4) . . . . ?
N10_4 C6_4 C7_4 C2_4 180(2) . . . . ?
O1_4 C2_4 C7_4 N8_4 2(4) . . . . ?
N3_4 C2_4 C7_4 N8_4 -179(2) . . . . ?
O1_4 C2_4 C7_4 C6_4 -178(2) . . . . ?
N3_4 C2_4 C7_4 C6_4 1(3) . . . . ?
C6_4 C7_4 N8_4 C9_4 -2(3) . . . . ?
C2_4 C7_4 N8_4 C9_4 178(2) . . . . ?
C7_4 N8_4 C9_4 N10_4 3(2) . . . . ?
C7_4 N8_4 C9_4 C12_4 179.1(19) . . . . ?
N5_4 C6_4 N10_4 C9_4 179(2) . . . . ?
C7_4 C6_4 N10_4 C9_4 2(2) . . . . ?
N5_4 C6_4 N10_4 C18_4 -6(3) . . . . ?
C7_4 C6_4 N10_4 C18_4 176.5(18) . . . . ?
N8_4 C9_4 N10_4 C6_4 -3(2) . . . . ?
C12_4 C9_4 N10_4 C6_4 -179.1(19) . . . . ?
N8_4 C9_4 N10_4 C18_4 -177.9(17) . . . . ?
C12_4 C9_4 N10_4 C18_4 6(3) . . . . ?
N8_4 C9_4 C12_4 C13_4 41(3) . . . . ?
N10_4 C9_4 C12_4 C13_4 -143.2(19) . . . . ?
N8_4 C9_4 C12_4 C17_4 -136(2) . . . . ?
N10_4 C9_4 C12_4 C17_4 40(3) . . . . ?
C17_4 C12_4 C13_4 C14_4 -1(2) . . . . ?
C9_4 C12_4 C13_4 C14_4 -177.9(18) . . . . ?
C12_4 C13_4 C14_4 C15_4 0(2) . . . . ?
C12_4 C13_4 C14_4 C30_4 179.2(19) . . . . ?
C13_4 C14_4 C15_4 C16_4 2(3) . . . . ?
C30_4 C14_4 C15_4 C16_4 -177(2) . . . . ?
C14_4 C15_4 C16_4 C17_4 -4(4) . . . . ?
C15_4 C16_4 C17_4 C12_4 3(4) . . . . ?
C13_4 C12_4 C17_4 C16_4 -1(3) . . . . ?
C9_4 C12_4 C17_4 C16_4 176(2) . . . . ?
C6_4 N10_4 C18_4 O19_4 93(2) . . . . ?
C9_4 N10_4 C18_4 O19_4 -94(2) . . . . ?
C6_4 N10_4 C18_4 C22_4 -27(3) . . . . ?
C9_4 N10_4 C18_4 C22_4 146.6(18) . . . . ?
N10_4 C18_4 O19_4 C20_4 -102.5(17) . . . . ?
C22_4 C18_4 O19_4 C20_4 21.0(19) . . . . ?
C18_4 O19_4 C20_4 C28_4 105.0(18) . . . . ?
C18_4 O19_4 C20_4 C21_4 -19(2) . . . . ?
O19_4 C20_4 C21_4 O25_4 -104.5(17) . . . . ?
C28_4 C20_4 C21_4 O25_4 133.2(18) . . . . ?
O19_4 C20_4 C21_4 C22_4 8(2) . . . . ?
C28_4 C20_4 C21_4 C22_4 -113.9(19) . . . . ?
O25_4 C21_4 C22_4 O23_4 1(2) . . . . ?
C20_4 C21_4 C22_4 O23_4 -116.8(17) . . . . ?
O25_4 C21_4 C22_4 C18_4 121.1(16) . . . . ?
C20_4 C21_4 C22_4 C18_4 3.5(19) . . . . ?
O19_4 C18_4 C22_4 O23_4 101.1(18) . . . . ?
N10_4 C18_4 C22_4 O23_4 -136.8(17) . . . . ?
O19_4 C18_4 C22_4 C21_4 -14.5(19) . . . . ?
N10_4 C18_4 C22_4 C21_4 107.6(17) . . . . ?
C21_4 C22_4 O23_4 C24_4 6(2) . . . . ?
C18_4 C22_4 O23_4 C24_4 -108.7(18) . . . . ?
C22_4 O23_4 C24_4 O25_4 -11(2) . . . . ?
C22_4 O23_4 C24_4 C26_4 110(2) . . . . ?
C22_4 O23_4 C24_4 C27_4 -129(2) . . . . ?
O23_4 C24_4 O25_4 C21_4 11(2) . . . . ?
C26_4 C24_4 O25_4 C21_4 -110(2) . . . . ?
C27_4 C24_4 O25_4 C21_4 122.3(19) . . . . ?
C22_4 C21_4 O25_4 C24_4 -7(2) . . . . ?
C20_4 C21_4 O25_4 C24_4 106.4(18) . . . . ?
O19_4 C20_4 C28_4 O29_4^a 179(2) . . . . ?
C21_4 C20_4 C28_4 O29_4^a -62(3) . . . . ?
O19_4 C20_4 C28_4 O29_4^b 62(3) . . . . ?
C21_4 C20_4 C28_4 O29_4^b -178(3) . . . . ?
C15_4 C14_4 C30_4 C30_7 90(2) . . . . ?
C13_4 C14_4 C30_4 C30_7 -89(2) . . . . ?
K1 O1_5 C2_5 N3_5 38(3) . . . . ?
K1 O1_5 C2_5 C7_5 -140.7(18) . . . . ?
O1_5 C2_5 N3_5 C4_5 177(2) . . . . ?
C7_5 C2_5 N3_5 C4_5 -4(3) . . . . ?
C2_5 N3_5 C4_5 N5_5 3(4) . . . . ?
C2_5 N3_5 C4_5 N11_5 -178(2) . . . . ?
N11_5 C4_5 N5_5 C6_5 -178(2) . . . . ?
N3_5 C4_5 N5_5 C6_5 1(3) . . . . ?
C4_5 N5_5 C6_5 C7_5 -4(3) . . . . ?
C4_5 N5_5 C6_5 N10_5 179(2) . . . . ?
N5_5 C6_5 C7_5 N8_5 -178(2) . . . . ?
N10_5 C6_5 C7_5 N8_5 -1(2) . . . . ?
N5_5 C6_5 C7_5 C2_5 3(4) . . . . ?
N10_5 C6_5 C7_5 C2_5 -179.8(19) . . . . ?
O1_5 C2_5 C7_5 C6_5 -180(2) . . . . ?
N3_5 C2_5 C7_5 C6_5 1(3) . . . . ?
O1_5 C2_5 C7_5 N8_5 2(4) . . . . ?
N3_5 C2_5 C7_5 N8_5 -177(2) . . . . ?
C6_5 C7_5 N8_5 C9_5 0(2) . . . . ?
C2_5 C7_5 N8_5 C9_5 178(2) . . . . ?
C7_5 N8_5 C9_5 N10_5 1(2) . . . . ?
C7_5 N8_5 C9_5 C12_5 176.5(19) . . . . ?
N5_5 C6_5 N10_5 C9_5 179(2) . . . . ?
C7_5 C6_5 N10_5 C9_5 2(2) . . . . ?
N5_5 C6_5 N10_5 C18_5 -3(3) . . . . ?
C7_5 C6_5 N10_5 C18_5 179.9(19) . . . . ?
N8_5 C9_5 N10_5 C6_5 -2(2) . . . . ?
C12_5 C9_5 N10_5 C6_5 -177.3(19) . . . . ?
N8_5 C9_5 N10_5 C18_5 179.9(18) . . . . ?
C12_5 C9_5 N10_5 C18_5 5(3) . . . . ?
N8_5 C9_5 C12_5 C13_5 41(3) . . . . ?
N10_5 C9_5 C12_5 C13_5 -144.5(18) . . . . ?
N8_5 C9_5 C12_5 C17_5 -135(2) . . . . ?
N10_5 C9_5 C12_5 C17_5 40(3) . . . . ?
C17_5 C12_5 C13_5 C14_5 -2(2) . . . . ?
C9_5 C12_5 C13_5 C14_5 -178.4(18) . . . . ?
C12_5 C13_5 C14_5 C15_5 2(2) . . . . ?
C12_5 C13_5 C14_5 C30_5 -176.7(18) . . . . ?
C13_5 C14_5 C15_5 C16_5 -2(3) . . . . ?
C30_5 C14_5 C15_5 C16_5 177(2) . . . . ?
C14_5 C15_5 C16_5 C17_5 2(3) . . . . ?
C15_5 C16_5 C17_5 C12_5 -3(3) . . . . ?
C13_5 C12_5 C17_5 C16_5 3(3) . . . . ?
C9_5 C12_5 C17_5 C16_5 178(2) . . . . ?
C6_5 N10_5 C18_5 O19_5 89(2) . . . . ?
C9_5 N10_5 C18_5 O19_5 -93(2) . . . . ?
C6_5 N10_5 C18_5 C22_5 -31(3) . . . . ?
C9_5 N10_5 C18_5 C22_5 146.6(19) . . . . ?
N10_5 C18_5 O19_5 C20_5 -104.0(17) . . . . ?
C22_5 C18_5 O19_5 C20_5 20(2) . . . . ?
C18_5 O19_5 C20_5 C28_5 105.0(19) . . . . ?
C18_5 O19_5 C20_5 C21_5 -19(2) . . . . ?
O19_5 C20_5 C21_5 O25_5 -105.3(17) . . . . ?
C28_5 C20_5 C21_5 O25_5 130.2(19) . . . . ?
O19_5 C20_5 C21_5 C22_5 11(2) . . . . ?
C28_5 C20_5 C21_5 C22_5 -114.0(19) . . . . ?
O25_5 C21_5 C22_5 O23_5 2(2) . . . . ?
C20_5 C21_5 C22_5 O23_5 -119.7(17) . . . . ?
O25_5 C21_5 C22_5 C18_5 122.3(16) . . . . ?
C20_5 C21_5 C22_5 C18_5 0.3(19) . . . . ?
O19_5 C18_5 C22_5 O23_5 103.6(18) . . . . ?
N10_5 C18_5 C22_5 O23_5 -132.5(17) . . . . ?
O19_5 C18_5 C22_5 C21_5 -11(2) . . . . ?
N10_5 C18_5 C22_5 C21_5 112.6(17) . . . . ?
C21_5 C22_5 O23_5 C24_5 9(2) . . . . ?
C18_5 C22_5 O23_5 C24_5 -105.5(18) . . . . ?
C22_5 O23_5 C24_5 O25_5 -17(2) . . . . ?
C22_5 O23_5 C24_5 C26_5 99(2) . . . . ?
C22_5 O23_5 C24_5 C27_5 -136(2) . . . . ?
C22_5 C21_5 O25_5 C24_5 -13(2) . . . . ?
C20_5 C21_5 O25_5 C24_5 103.4(19) . . . . ?
O23_5 C24_5 O25_5 C21_5 18(2) . . . . ?
C26_5 C24_5 O25_5 C21_5 -97(2) . . . . ?
C27_5 C24_5 O25_5 C21_5 133(2) . . . . ?
O19_5 C20_5 C28_5 O29_5^a 175(3) . . . . ?
C21_5 C20_5 C28_5 O29_5^a -65(3) . . . . ?
O19_5 C20_5 C28_5 O29_5^b 64(3) . . . . ?
C21_5 C20_5 C28_5 O29_5^b -177(3) . . . . ?
C13_5 C14_5 C30_5 C30_2 -90(2) . . . . ?
C15_5 C14_5 C30_5 C30_2 91(2) . . . . ?
C14_2 C30_2 C30_5 C14_5 142.7(17) . . . . ?
K1 O1_6 C2_6 N3_6 37(3) . . . . ?
K1 O1_6 C2_6 C7_6 -141.7(18) . . . . ?
O1_6 C2_6 N3_6 C4_6 177.9(19) . . . . ?
C7_6 C2_6 N3_6 C4_6 -3(3) . . . . ?
C2_6 N3_6 C4_6 N5_6 1(3) . . . . ?
C2_6 N3_6 C4_6 N11_6 -178.6(18) . . . . ?
N3_6 C4_6 N5_6 C6_6 0(3) . . . . ?
N11_6 C4_6 N5_6 C6_6 179.7(18) . . . . ?
C4_6 N5_6 C6_6 C7_6 2(3) . . . . ?
C4_6 N5_6 C6_6 N10_6 -178.9(19) . . . . ?
N5_6 C6_6 C7_6 N8_6 -179.1(19) . . . . ?
N10_6 C6_6 C7_6 N8_6 1(2) . . . . ?
N5_6 C6_6 C7_6 C2_6 -4(3) . . . . ?
N10_6 C6_6 C7_6 C2_6 176.0(18) . . . . ?
O1_6 C2_6 C7_6 C6_6 -176(2) . . . . ?
N3_6 C2_6 C7_6 C6_6 5(3) . . . . ?
O1_6 C2_6 C7_6 N8_6 -3(4) . . . . ?
N3_6 C2_6 C7_6 N8_6 178.3(19) . . . . ?
C6_6 C7_6 N8_6 C9_6 0(2) . . . . ?
C2_6 C7_6 N8_6 C9_6 -174(2) . . . . ?
C7_6 N8_6 C9_6 N10_6 -1(2) . . . . ?
C7_6 N8_6 C9_6 C12_6 -175.7(18) . . . . ?
N8_6 C9_6 N10_6 C6_6 2(2) . . . . ?
C12_6 C9_6 N10_6 C6_6 176.3(17) . . . . ?
N8_6 C9_6 N10_6 C18_6 -179.9(16) . . . . ?
C12_6 C9_6 N10_6 C18_6 -6(3) . . . . ?
N5_6 C6_6 N10_6 C9_6 178.4(19) . . . . ?
C7_6 C6_6 N10_6 C9_6 -2(2) . . . . ?
N5_6 C6_6 N10_6 C18_6 0(3) . . . . ?
C7_6 C6_6 N10_6 C18_6 -179.9(17) . . . . ?
N8_6 C9_6 C12_6 C13_6 36(3) . . . . ?
N10_6 C9_6 C12_6 C13_6 -138.1(18) . . . . ?
N8_6 C9_6 C12_6 C17_6 -138(2) . . . . ?
N10_6 C9_6 C12_6 C17_6 49(3) . . . . ?
C17_6 C12_6 C13_6 C14_6 -3(2) . . . . ?
C9_6 C12_6 C13_6 C14_6 -176.1(18) . . . . ?
C12_6 C13_6 C14_6 C15_6 1(2) . . . . ?
C12_6 C13_6 C14_6 C30_6 -180(2) . . . . ?
C13_6 C14_6 C15_6 C16_6 1(3) . . . . ?
C30_6 C14_6 C15_6 C16_6 -179(2) . . . . ?
C14_6 C15_6 C16_6 C17_6 -1(4) . . . . ?
C15_6 C16_6 C17_6 C12_6 -1(4) . . . . ?
C13_6 C12_6 C17_6 C16_6 2(3) . . . . ?
C9_6 C12_6 C17_6 C16_6 175(2) . . . . ?
C9_6 N10_6 C18_6 O19_6 -88(2) . . . . ?
C6_6 N10_6 C18_6 O19_6 89(2) . . . . ?
C9_6 N10_6 C18_6 C22_6 153.0(17) . . . . ?
C6_6 N10_6 C18_6 C22_6 -30(2) . . . . ?
N10_6 C18_6 O19_6 C20_6 -105.3(17) . . . . ?
C22_6 C18_6 O19_6 C20_6 18(2) . . . . ?
C18_6 O19_6 C20_6 C28_6 107.8(19) . . . . ?
C18_6 O19_6 C20_6 C21_6 -14(2) . . . . ?
O19_6 C20_6 C21_6 O25_6 -109.5(19) . . . . ?
C28_6 C20_6 C21_6 O25_6 131(2) . . . . ?
O19_6 C20_6 C21_6 C22_6 4(2) . . . . ?
C28_6 C20_6 C21_6 C22_6 -115.9(19) . . . . ?
O25_6 C21_6 C22_6 O23_6 9(2) . . . . ?
C20_6 C21_6 C22_6 O23_6 -106.9(18) . . . . ?
O25_6 C21_6 C22_6 C18_6 123.0(16) . . . . ?
C20_6 C21_6 C22_6 C18_6 7(2) . . . . ?
O19_6 C18_6 C22_6 O23_6 95.9(17) . . . . ?
N10_6 C18_6 C22_6 O23_6 -143.1(16) . . . . ?
O19_6 C18_6 C22_6 C21_6 -14.8(19) . . . . ?
N10_6 C18_6 C22_6 C21_6 106.2(17) . . . . ?
C21_6 C22_6 O23_6 C24_6 -18(2) . . . . ?
C18_6 C22_6 O23_6 C24_6 -130.9(18) . . . . ?
C22_6 O23_6 C24_6 O25_6 20(2) . . . . ?
C22_6 O23_6 C24_6 C26_6 149(3) . . . . ?
C22_6 O23_6 C24_6 C27_6 -90(2) . . . . ?
C22_6 C21_6 O25_6 C24_6 2(2) . . . . ?
C20_6 C21_6 O25_6 C24_6 116(2) . . . . ?
O23_6 C24_6 O25_6 C21_6 -13(3) . . . . ?
C26_6 C24_6 O25_6 C21_6 -143(2) . . . . ?
C27_6 C24_6 O25_6 C21_6 101(2) . . . . ?
O19_6 C20_6 C28_6 O29_6 177.9(19) . . . . ?
C21_6 C20_6 C28_6 O29_6 -64(3) . . . . ?
C15_6 C14_6 C30_6 C30_3 89(2) . . . . ?
C13_6 C14_6 C30_6 C30_3 -91(2) . . . . ?
C14_3 C30_3 C30_6 C14_6 139.3(19) . . . . ?
K1 O1_7 C2_7 N3_7 33(3) . . . . ?
K1 O1_7 C2_7 C7_7 -141.6(16) . . . . ?
O1_7 C2_7 N3_7 C4_7 -179.8(18) . . . . ?
C7_7 C2_7 N3_7 C4_7 -5(3) . . . . ?
C2_7 N3_7 C4_7 N5_7 1(3) . . . . ?
C2_7 N3_7 C4_7 N11_7 -177.8(19) . . . . ?
N11_7 C4_7 N5_7 C6_7 -179.2(18) . . . . ?
N3_7 C4_7 N5_7 C6_7 2(3) . . . . ?
C4_7 N5_7 C6_7 C7_7 -1(3) . . . . ?
C4_7 N5_7 C6_7 N10_7 -177.2(18) . . . . ?
O1_7 C2_7 C7_7 C6_7 -180.0(19) . . . . ?
N3_7 C2_7 C7_7 C6_7 5(3) . . . . ?
O1_7 C2_7 C7_7 N8_7 -4(4) . . . . ?
N3_7 C2_7 C7_7 N8_7 -178.9(18) . . . . ?
N5_7 C6_7 C7_7 C2_7 -3(3) . . . . ?
N10_7 C6_7 C7_7 C2_7 173.9(17) . . . . ?
N5_7 C6_7 C7_7 N8_7 -179.4(18) . . . . ?
N10_7 C6_7 C7_7 N8_7 -3(2) . . . . ?
C2_7 C7_7 N8_7 C9_7 -175(2) . . . . ?
C6_7 C7_7 N8_7 C9_7 1(2) . . . . ?
C7_7 N8_7 C9_7 N10_7 2(2) . . . . ?
C7_7 N8_7 C9_7 C12_7 -179.4(17) . . . . ?
N5_7 C6_7 N10_7 C9_7 -179.7(18) . . . . ?
C7_7 C6_7 N10_7 C9_7 3(2) . . . . ?
N5_7 C6_7 N10_7 C18_7 -2(3) . . . . ?
C7_7 C6_7 N10_7 C18_7 -179.1(17) . . . . ?
N8_7 C9_7 N10_7 C6_7 -3(2) . . . . ?
C12_7 C9_7 N10_7 C6_7 177.9(18) . . . . ?
N8_7 C9_7 N10_7 C18_7 179.1(16) . . . . ?
C12_7 C9_7 N10_7 C18_7 0(3) . . . . ?
N8_7 C9_7 C12_7 C17_7 -137(2) . . . . ?
N10_7 C9_7 C12_7 C17_7 42(3) . . . . ?
N8_7 C9_7 C12_7 C13_7 40(2) . . . . ?
N10_7 C9_7 C12_7 C13_7 -141.0(18) . . . . ?
C17_7 C12_7 C13_7 C14_7 0(2) . . . . ?
C9_7 C12_7 C13_7 C14_7 -177.3(17) . . . . ?
C12_7 C13_7 C14_7 C15_7 -1(2) . . . . ?
C12_7 C13_7 C14_7 C30_7 179.9(18) . . . . ?
C13_7 C14_7 C15_7 C16_7 1(3) . . . . ?
C30_7 C14_7 C15_7 C16_7 -180(2) . . . . ?
C14_7 C15_7 C16_7 C17_7 0(4) . . . . ?
C13_7 C12_7 C17_7 C16_7 1(3) . . . . ?
C9_7 C12_7 C17_7 C16_7 178(2) . . . . ?
C15_7 C16_7 C17_7 C12_7 -1(4) . . . . ?
C6_7 N10_7 C18_7 O19_7 90(2) . . . . ?
C9_7 N10_7 C18_7 O19_7 -93(2) . . . . ?
C6_7 N10_7 C18_7 C22_7 -31(3) . . . . ?
C9_7 N10_7 C18_7 C22_7 145.8(17) . . . . ?
N10_7 C18_7 O19_7 C20_7 -105.5(17) . . . . ?
C22_7 C18_7 O19_7 C20_7 21(2) . . . . ?
C18_7 O19_7 C20_7 C28_7 107.9(19) . . . . ?
C18_7 O19_7 C20_7 C21_7 -16(2) . . . . ?
O19_7 C20_7 C21_7 O25_7 -107.8(19) . . . . ?
C28_7 C20_7 C21_7 O25_7 133(2) . . . . ?
O19_7 C20_7 C21_7 C22_7 5(2) . . . . ?
C28_7 C20_7 C21_7 C22_7 -114(2) . . . . ?
O25_7 C21_7 C22_7 O23_7 11(2) . . . . ?
C20_7 C21_7 C22_7 O23_7 -106.2(17) . . . . ?
O25_7 C21_7 C22_7 C18_7 124.2(16) . . . . ?
C20_7 C21_7 C22_7 C18_7 6.8(19) . . . . ?
O19_7 C18_7 C22_7 O23_7 94.2(17) . . . . ?
N10_7 C18_7 C22_7 O23_7 -142.6(16) . . . . ?
O19_7 C18_7 C22_7 C21_7 -16.5(19) . . . . ?
N10_7 C18_7 C22_7 C21_7 106.7(17) . . . . ?
C21_7 C22_7 O23_7 C24_7 -28(2) . . . . ?
C18_7 C22_7 O23_7 C24_7 -139.0(18) . . . . ?
C22_7 O23_7 C24_7 O25_7 33(2) . . . . ?
C22_7 O23_7 C24_7 C27_7 -80(3) . . . . ?
C22_7 O23_7 C24_7 C26_7 155(2) . . . . ?
C22_7 C21_7 O25_7 C24_7 8(2) . . . . ?
C20_7 C21_7 O25_7 C24_7 122.0(19) . . . . ?
O23_7 C24_7 O25_7 C21_7 -25(2) . . . . ?
C27_7 C24_7 O25_7 C21_7 93(2) . . . . ?
C26_7 C24_7 O25_7 C21_7 -144(2) . . . . ?
O19_7 C20_7 C28_7 O29_7 178.0(19) . . . . ?
C21_7 C20_7 C28_7 O29_7 -63(3) . . . . ?
C15_7 C14_7 C30_7 C30_4 83(3) . . . . ?
C13_7 C14_7 C30_7 C30_4 -98(2) . . . . ?
C14_4 C30_4 C30_7 C14_7 146.6(17) . . . . ?
K1 O1_8 C2_8 N3_8 36(3) . . . . ?
K1 O1_8 C2_8 C7_8 -141.1(18) . . . . ?
O1_8 C2_8 N3_8 C4_8 -179(2) . . . . ?
C7_8 C2_8 N3_8 C4_8 -2(3) . . . . ?
C2_8 N3_8 C4_8 N11_8 -178(2) . . . . ?
C2_8 N3_8 C4_8 N5_8 -3(3) . . . . ?
N11_8 C4_8 N5_8 C6_8 180(2) . . . . ?
N3_8 C4_8 N5_8 C6_8 5(3) . . . . ?
C4_8 N5_8 C6_8 C7_8 -2(3) . . . . ?
C4_8 N5_8 C6_8 N10_8 179(2) . . . . ?
N5_8 C6_8 C7_8 N8_8 179(2) . . . . ?
N10_8 C6_8 C7_8 N8_8 -3(2) . . . . ?
N5_8 C6_8 C7_8 C2_8 -3(4) . . . . ?
N10_8 C6_8 C7_8 C2_8 175.8(19) . . . . ?
O1_8 C2_8 C7_8 C6_8 -178(2) . . . . ?
N3_8 C2_8 C7_8 C6_8 5(3) . . . . ?
O1_8 C2_8 C7_8 N8_8 0(4) . . . . ?
N3_8 C2_8 C7_8 N8_8 -177(2) . . . . ?
C6_8 C7_8 N8_8 C9_8 4(3) . . . . ?
C2_8 C7_8 N8_8 C9_8 -174(2) . . . . ?
C7_8 N8_8 C9_8 N10_8 -4(2) . . . . ?
C7_8 N8_8 C9_8 C12_8 179.6(19) . . . . ?
N8_8 C9_8 N10_8 C6_8 2(2) . . . . ?
C12_8 C9_8 N10_8 C6_8 179(2) . . . . ?
N8_8 C9_8 N10_8 C18_8 -179.6(18) . . . . ?
C12_8 C9_8 N10_8 C18_8 -3(3) . . . . ?
N5_8 C6_8 N10_8 C9_8 179(2) . . . . ?
C7_8 C6_8 N10_8 C9_8 0(2) . . . . ?
N5_8 C6_8 N10_8 C18_8 1(4) . . . . ?
C7_8 C6_8 N10_8 C18_8 -177.7(19) . . . . ?
N8_8 C9_8 C12_8 C17_8 -140(2) . . . . ?
N10_8 C9_8 C12_8 C17_8 44(3) . . . . ?
N8_8 C9_8 C12_8 C13_8 36(3) . . . . ?
N10_8 C9_8 C12_8 C13_8 -140.2(19) . . . . ?
C17_8 C12_8 C13_8 C14_8 0(2) . . . . ?
C9_8 C12_8 C13_8 C14_8 -176.3(17) . . . . ?
C12_8 C13_8 C14_8 C15_8 1(2) . . . . ?
C12_8 C13_8 C14_8 C30_8 179.2(17) . . . . ?
C13_8 C14_8 C15_8 C16_8 -1(3) . . . . ?
C30_8 C14_8 C15_8 C16_8 -179(2) . . . . ?
C14_8 C15_8 C16_8 C17_8 1(4) . . . . ?
C13_8 C12_8 C17_8 C16_8 0(3) . . . . ?
C9_8 C12_8 C17_8 C16_8 175.6(19) . . . . ?
C15_8 C16_8 C17_8 C12_8 0(3) . . . . ?
C9_8 N10_8 C18_8 O19_8 -91(2) . . . . ?
C6_8 N10_8 C18_8 O19_8 87(2) . . . . ?
C9_8 N10_8 C18_8 C22_8 149.6(19) . . . . ?
C6_8 N10_8 C18_8 C22_8 -33(3) . . . . ?
N10_8 C18_8 O19_8 C20_8 -103.8(18) . . . . ?
C22_8 C18_8 O19_8 C20_8 20(2) . . . . ?
C18_8 O19_8 C20_8 C28_8 110(2) . . . . ?
C18_8 O19_8 C20_8 C21_8 -16(2) . . . . ?
O19_8 C20_8 C21_8 O25_8 -108.7(18) . . . . ?
C28_8 C20_8 C21_8 O25_8 130(2) . . . . ?
O19_8 C20_8 C21_8 C22_8 5(2) . . . . ?
C28_8 C20_8 C21_8 C22_8 -116(2) . . . . ?
O19_8 C18_8 C22_8 O23_8 93.6(17) . . . . ?
N10_8 C18_8 C22_8 O23_8 -145.3(16) . . . . ?
O19_8 C18_8 C22_8 C21_8 -15(2) . . . . ?
N10_8 C18_8 C22_8 C21_8 106.0(18) . . . . ?
O25_8 C21_8 C22_8 O23_8 9(2) . . . . ?
C20_8 C21_8 C22_8 O23_8 -106.8(17) . . . . ?
O25_8 C21_8 C22_8 C18_8 121.8(18) . . . . ?
C20_8 C21_8 C22_8 C18_8 6(2) . . . . ?
C18_8 C22_8 O23_8 C24_8 -137.6(16) . . . . ?
C21_8 C22_8 O23_8 C24_8 -27(2) . . . . ?
C22_8 O23_8 C24_8 O25_8 35(2) . . . . ?
C22_8 O23_8 C24_8 C26_8 -82(2) . . . . ?
C22_8 O23_8 C24_8 C27_8 151.2(18) . . . . ?
O23_8 C24_8 O25_8 C21_8 -28(2) . . . . ?
C26_8 C24_8 O25_8 C21_8 91(2) . . . . ?
C27_8 C24_8 O25_8 C21_8 -143(2) . . . . ?
C20_8 C21_8 O25_8 C24_8 124.5(19) . . . . ?
C22_8 C21_8 O25_8 C24_8 11(2) . . . . ?
O19_8 C20_8 C28_8 O29_8^a 176(3) . . . . ?
C21_8 C20_8 C28_8 O29_8^a -64(4) . . . . ?
O19_8 C20_8 C28_8 O29_8^b 70(4) . . . . ?
C21_8 C20_8 C28_8 O29_8^b -170(3) . . . . ?
C15_8 C14_8 C30_8 C30_1 83(2) . . . . ?
C13_8 C14_8 C30_8 C30_1 -95(2) . . . . ?
C14_1 C30_1 C30_8 C14_8 142.4(18) . . . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.105


_vrf_THETM01_HY_III_88_2_CGKPIC  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite the use of synchrotron radiation, crystals 
diffracted only up to ca. 1.1A resolution.
;
_vrf_PLAT260_HY_III_88_2_CGKPIC  
;
PROBLEM: Large Average Ueq of Residue Including S10# 0.288 Check
RESPONSE: Disordered DMSO. Occupancy was refined as free variable. 
;
_vrf_PLAT430_HY_III_88_2_CGKPIC  
;
PROBLEM: Short Inter D...A Contact S_17 ..O_17 . 1.44 Ang.
RESPONSE: Disordered DMSO / water or DMSO / MeOH.
Occupancy of S and O atoms were refined independently. 
;
_vrf_PLAT602_HY_III_88_2_CGKPIC  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: Highly disordered content (including anion) of structural 
voids could not be modeled reliably. 
;
_vrf_PLAT934_HY_III_88_2_CGKPIC  
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 65 Check
RESPONSE: Diffuse solvent content have not been included in the model. 
There are a significant number of reflections present 
with Iobs>>Icalc.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HY_III_8_4_8Ph_G_KPF6
_database_code_depnum_ccdc_archive 'CCDC 1871566'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojtas'
;University of South Florida
United States of America
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C216.50 H304.75 F6 K N48.25 O40 P Si8'
_chemical_formula_weight         4632.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   43.3567(17)
_cell_length_b                   43.6708(16)
_cell_length_c                   14.0917(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26681.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9660
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      67.3

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             9846
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.202
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7047
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'SADABS-2016/2,Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            317194
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.136
_diffrn_reflns_theta_max         68.477
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             48890
_reflns_number_gt                37176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1870P)²+15.2374P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 13199 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.103(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         48890
_refine_ls_number_parameters     3715
_refine_ls_number_restraints     6703
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.2889
_refine_ls_wR_factor_gt          0.2632
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.71562(3) 0.78489(3) 0.27960(10) 0.0421(3) Uani 1 1 d . . . . .
O1_1 O 0.71724(11) 0.84331(10) 0.3501(4) 0.0585(13) Uani 1 1 d . . . . .
O19_1 O 0.65844(19) 0.98212(15) 0.3890(7) 0.114(3) Uani 1 1 d D U . . .
O23_1 O 0.62186(19) 0.97807(18) 0.1809(7) 0.115(3) Uani 1 1 d D U . . .
O25_1 O 0.5881(3) 0.9959(3) 0.2846(9) 0.153(4) Uani 1 1 d D U . . .
N3_1 N 0.66598(13) 0.85356(13) 0.3740(5) 0.0534(15) Uani 1 1 d . . . . .
H3_1 H 0.662732 0.834096 0.386615 0.064 Uiso 1 1 calc R U . . .
N5_1 N 0.64287(14) 0.90330(13) 0.3602(5) 0.0593(16) Uani 1 1 d . . . . .
N8_1 N 0.72276(14) 0.91121(13) 0.2967(5) 0.0536(14) Uani 1 1 d D . . . .
N10_1 N 0.68046(14) 0.94113(12) 0.3074(5) 0.0554(15) Uani 1 1 d D U . . .
N11_1 N 0.61440(15) 0.86130(16) 0.4057(7) 0.081(3) Uani 1 1 d . . . . .
H11A_1 H 0.598053 0.873172 0.409377 0.097 Uiso 1 1 calc R U . . .
H11B_1 H 0.612855 0.841665 0.418933 0.097 Uiso 1 1 calc R U . . .
C2_1 C 0.69575(16) 0.86229(15) 0.3493(6) 0.0519(17) Uani 1 1 d . . . . .
C4_1 C 0.64146(17) 0.87301(16) 0.3800(7) 0.0585(19) Uani 1 1 d . . . . .
C6_1 C 0.67190(17) 0.91171(15) 0.3340(6) 0.0538(17) Uani 1 1 d D . . . .
C7_1 C 0.69752(16) 0.89421(16) 0.3256(6) 0.0515(16) Uani 1 1 d . . . . .
C9_1 C 0.71183(17) 0.93944(16) 0.2867(6) 0.0574(18) Uani 1 1 d D U . . .
C12_1 C 0.73098(19) 0.96592(17) 0.2574(7) 0.066(2) Uani 1 1 d D U . . .
C13_1 C 0.7524(2) 0.9622(2) 0.1851(8) 0.088(3) Uani 1 1 d D U . . .
H13_1 H 0.754623 0.942808 0.155253 0.106 Uiso 1 1 calc R U . . .
C14_1 C 0.7706(3) 0.9865(3) 0.1563(10) 0.111(4) Uani 1 1 d D U . . .
H14_1 H 0.785223 0.983951 0.106797 0.133 Uiso 1 1 calc R U . . .
C15_1 C 0.7672(3) 1.0145(3) 0.1998(11) 0.128(5) Uani 1 1 d D U . . .
H15_1 H 0.779780 1.031164 0.180074 0.153 Uiso 1 1 calc R U . . .
C16_1 C 0.7462(3) 1.0190(2) 0.2707(11) 0.111(4) Uani 1 1 d D U . . .
H16_1 H 0.743745 1.038621 0.298671 0.133 Uiso 1 1 calc R U . . .
C17_1 C 0.7280(3) 0.9938(2) 0.3022(8) 0.086(3) Uani 1 1 d D U . . .
H17_1 H 0.713997 0.996242 0.353453 0.104 Uiso 1 1 calc R U . . .
C18_1 C 0.66106(19) 0.96793(16) 0.3009(8) 0.076(2) Uani 1 1 d D U . . .
H18_1 H 0.671177 0.982695 0.256440 0.092 Uiso 1 1 calc R U . . .
C20_1 C 0.6259(3) 0.9842(2) 0.4159(9) 0.098(3) Uani 1 1 d D U . . .
H20_1 H 0.620683 1.006027 0.430665 0.117 Uiso 1 1 calc R U . . .
C21_1 C 0.6061(3) 0.9734(2) 0.3361(9) 0.103(3) Uani 1 1 d D U . . .
H21_1 H 0.592341 0.956496 0.358542 0.123 Uiso 1 1 calc R U . . .
C22_1 C 0.6283(2) 0.9613(2) 0.2630(8) 0.090(3) Uani 1 1 d D U . . .
H22_1 H 0.625170 0.938918 0.252313 0.108 Uiso 1 1 calc R U . . .
C24_1 C 0.6037(3) 1.0044(3) 0.2026(12) 0.126(4) Uani 1 1 d D U . . .
C26_1 C 0.5778(6) 1.0067(5) 0.130(2) 0.215(11) Uani 1 1 d D U . . .
H26A_1 H 0.586378 1.012692 0.068025 0.323 Uiso 1 1 calc R U . . .
H26B_1 H 0.567528 0.986800 0.123661 0.323 Uiso 1 1 calc R U . . .
H26C_1 H 0.562770 1.022109 0.150304 0.323 Uiso 1 1 calc R U . . .
C27_1 C 0.6236(4) 1.0324(3) 0.2033(15) 0.134(5) Uani 1 1 d D U . . .
H27A_1 H 0.632894 1.035224 0.140583 0.201 Uiso 1 1 calc R U . . .
H27B_1 H 0.610914 1.050352 0.218850 0.201 Uiso 1 1 calc R U . . .
H27C_1 H 0.639847 1.030096 0.250978 0.201 Uiso 1 1 calc R U . . .
C28_1 C 0.6242(3) 0.9652(4) 0.5070(10) 0.138(5) Uani 1 1 d D U . . .
H28A_1^a H 0.625115 0.942975 0.494098 0.166 Uiso 0.5 1 calc R U P A 1
H28B_1^a H 0.640550 0.970940 0.552718 0.166 Uiso 0.5 1 calc R U P A 1
H28A_1^b H 0.618251 0.944530 0.485029 0.166 Uiso 0.5 1 calc R U P B 2
H28B_1^b H 0.645935 0.963449 0.527675 0.166 Uiso 0.5 1 calc R U P B 2
O29_1^a O 0.5928(3) 0.9751(4) 0.5401(8) 0.102(5) Uani 0.5 1 d D U P C 1
Si30_1^a Si 0.5778(3) 0.9659(2) 0.6439(7) 0.128(3) Uani 0.5 1 d D U P C 1
C31_1^a C 0.5613(10) 1.0005(6) 0.704(3) 0.248(19) Uani 0.5 1 d D U P C 1
H31A_1^a H 0.552535 0.994616 0.765125 0.371 Uiso 0.5 1 calc R U P C 1
H31B_1^a H 0.577672 1.015665 0.713543 0.371 Uiso 0.5 1 calc R U P C 1
H31C_1^a H 0.545119 1.009364 0.663697 0.371 Uiso 0.5 1 calc R U P C 1
C32_1^a C 0.6063(7) 0.9455(9) 0.721(2) 0.230(19) Uani 0.5 1 d D U P C 1
H32A_1^a H 0.596678 0.940372 0.781938 0.345 Uiso 0.5 1 calc R U P C 1
H32B_1^a H 0.613106 0.926644 0.689567 0.345 Uiso 0.5 1 calc R U P C 1
H32C_1^a H 0.624201 0.958774 0.732197 0.345 Uiso 0.5 1 calc R U P C 1
C33_1^a C 0.5470(5) 0.9377(6) 0.6047(19) 0.168(9) Uani 0.5 1 d D U P C 1
C34_1^a C 0.5255(9) 0.9531(10) 0.530(3) 0.226(19) Uani 0.5 1 d D U P C 1
H34A_1^a H 0.538102 0.962072 0.479164 0.339 Uiso 0.5 1 calc R U P C 1
H34B_1^a H 0.511620 0.937716 0.502847 0.339 Uiso 0.5 1 calc R U P C 1
H34C_1^a H 0.513361 0.969250 0.560450 0.339 Uiso 0.5 1 calc R U P C 1
C35_1^a C 0.5629(9) 0.9100(7) 0.550(3) 0.171(12) Uani 0.5 1 d D U P C 1
H35A_1^a H 0.575809 0.918030 0.498501 0.256 Uiso 0.5 1 calc R U P C 1
H35B_1^a H 0.575730 0.898280 0.594163 0.256 Uiso 0.5 1 calc R U P C 1
H35C_1^a H 0.546961 0.896603 0.523204 0.256 Uiso 0.5 1 calc R U P C 1
C36_1^a C 0.5276(10) 0.9240(13) 0.682(3) 0.28(2) Uani 0.5 1 d D U P C 1
H36A_1^a H 0.540977 0.914298 0.729521 0.415 Uiso 0.5 1 calc R U P C 1
H36B_1^a H 0.515396 0.940159 0.712815 0.415 Uiso 0.5 1 calc R U P C 1
H36C_1^a H 0.513655 0.908625 0.655212 0.415 Uiso 0.5 1 calc R U P C 1
O29_1^b O 0.6087(6) 0.9689(6) 0.5868(17) 0.189(9) Uani 0.5 1 d D U P C 2
Si30_1^b Si 0.5823(3) 0.9452(4) 0.6251(9) 0.161(4) Uani 0.5 1 d D U P C 2
C31_1^b C 0.5988(9) 0.9139(7) 0.700(2) 0.203(18) Uani 0.5 1 d D U P C 2
H31D_1^b H 0.582174 0.900316 0.720908 0.304 Uiso 0.5 1 calc R U P C 2
H31E_1^b H 0.613742 0.902146 0.662330 0.304 Uiso 0.5 1 calc R U P C 2
H31F_1^b H 0.609127 0.922796 0.755066 0.304 Uiso 0.5 1 calc R U P C 2
C32_1^b C 0.5627(9) 0.9280(8) 0.517(2) 0.200(15) Uani 0.5 1 d D U P C 2
H32D_1^b H 0.546715 0.913628 0.538033 0.300 Uiso 0.5 1 calc R U P C 2
H32E_1^b H 0.553276 0.944386 0.479693 0.300 Uiso 0.5 1 calc R U P C 2
H32F_1^b H 0.577984 0.917164 0.478694 0.300 Uiso 0.5 1 calc R U P C 2
C33_1^b C 0.5552(6) 0.9699(7) 0.6948(19) 0.186(10) Uani 0.5 1 d D U P C 2
C34_1^b C 0.5804(10) 0.9841(10) 0.766(3) 0.227(18) Uani 0.5 1 d D U P C 2
H34D_1^b H 0.596772 0.993940 0.729028 0.340 Uiso 0.5 1 calc R U P C 2
H34E_1^b H 0.570480 0.999304 0.806985 0.340 Uiso 0.5 1 calc R U P C 2
H34F_1^b H 0.589195 0.967725 0.804880 0.340 Uiso 0.5 1 calc R U P C 2
C35_1^b C 0.5430(11) 0.9968(10) 0.638(3) 0.22(2) Uani 0.5 1 d D U P C 2
H35D_1^b H 0.559908 1.006190 0.602251 0.333 Uiso 0.5 1 calc R U P C 2
H35E_1^b H 0.527067 0.989684 0.593843 0.333 Uiso 0.5 1 calc R U P C 2
H35F_1^b H 0.534061 1.012007 0.681297 0.333 Uiso 0.5 1 calc R U P C 2
C36_1^b C 0.5302(10) 0.9549(12) 0.750(4) 0.28(2) Uani 0.5 1 d D U P C 2
H36D_1^b H 0.538777 0.937657 0.786257 0.417 Uiso 0.5 1 calc R U P C 2
H36E_1^b H 0.521201 0.969769 0.794579 0.417 Uiso 0.5 1 calc R U P C 2
H36F_1^b H 0.514207 0.947446 0.707125 0.417 Uiso 0.5 1 calc R U P C 2
O1_2 O 0.75748(13) 0.80527(11) 0.1435(4) 0.0580(12) Uani 1 1 d . . . . .
O19_2 O 0.89788(14) 0.81958(13) -0.0510(4) 0.0634(13) Uani 1 1 d D U . . .
O23_2 O 0.93375(14) 0.81168(13) 0.1513(4) 0.0688(14) Uani 1 1 d D U . . .
N3_2 N 0.79340(14) 0.76692(12) 0.1448(4) 0.0502(13) Uani 1 1 d . . . . .
H3_2 H 0.779074 0.754093 0.164200 0.060 Uiso 1 1 calc R U . . .
N5_2 N 0.84659(14) 0.77265(12) 0.1020(4) 0.0481(13) Uani 1 1 d . . . . .
N8_2 N 0.81100(15) 0.84707(12) 0.0830(4) 0.0521(14) Uani 1 1 d D . . . .
N10_2 N 0.85794(14) 0.82573(13) 0.0633(4) 0.0499(13) Uani 1 1 d D U . . .
N11_2 N 0.82733(17) 0.72580(13) 0.1469(5) 0.0570(15) Uani 1 1 d . . . . .
H11A_2 H 0.845757 0.717728 0.139076 0.068 Uiso 1 1 calc R U . . .
H11B_2 H 0.811862 0.714245 0.165670 0.068 Uiso 1 1 calc R U . . .
C2_2 C 0.78510(18) 0.79730(15) 0.1304(5) 0.0488(15) Uani 1 1 d . . . . .
C4_2 C 0.82285(18) 0.75562(15) 0.1303(5) 0.0477(15) Uani 1 1 d . . . . .
C6_2 C 0.83837(18) 0.80241(14) 0.0908(4) 0.0465(15) Uani 1 1 d D . . . .
C7_2 C 0.80996(17) 0.81571(14) 0.1034(5) 0.0470(15) Uani 1 1 d . . . . .
C9_2 C 0.83955(18) 0.85243(15) 0.0602(5) 0.0531(16) Uani 1 1 d D U . . .
C12_2 C 0.85127(18) 0.88274(16) 0.0330(6) 0.0625(19) Uani 1 1 d D U . . .
C13_2 C 0.8411(2) 0.90764(18) 0.0856(8) 0.079(3) Uani 1 1 d D U . . .
H13_2 H 0.827430 0.904529 0.137441 0.095 Uiso 1 1 calc R U . . .
C14_2 C 0.8507(3) 0.9370(2) 0.0631(10) 0.097(3) Uani 1 1 d D U . . .
H14_2 H 0.843722 0.953926 0.099350 0.117 Uiso 1 1 calc R U . . .
C15_2 C 0.8704(3) 0.9414(2) -0.0119(11) 0.108(4) Uani 1 1 d D U . . .
H15_2 H 0.876415 0.961579 -0.028635 0.130 Uiso 1 1 calc R U . . .
C16_2 C 0.8813(3) 0.9173(2) -0.0624(10) 0.101(4) Uani 1 1 d D U . . .
H16_2 H 0.895584 0.920637 -0.112378 0.121 Uiso 1 1 calc R U . . .
C17_2 C 0.8714(3) 0.8871(2) -0.0411(8) 0.083(3) Uani 1 1 d D U . . .
H17_2 H 0.878585 0.870215 -0.077320 0.100 Uiso 1 1 calc R U . . .
C18_2 C 0.89142(17) 0.82479(17) 0.0460(4) 0.0513(15) Uani 1 1 d D U . . .
H18_2 H 0.900395 0.845031 0.064434 0.062 Uiso 1 1 calc R U . . .
C20_2 C 0.90831(18) 0.78837(19) -0.0656(5) 0.0597(18) Uani 1 1 d D U . . .
H20_2 H 0.926096 0.788993 -0.110715 0.072 Uiso 1 1 calc R U . . .
C21_2 C 0.92042(18) 0.7773(2) 0.0301(5) 0.0628(19) Uani 1 1 d D U . . .
H21_2^a H 0.909484 0.757538 0.042451 0.075 Uiso 1 1 calc R U . D 1
C22_2 C 0.90780(17) 0.79963(16) 0.1031(5) 0.0518(15) Uani 1 1 d D U . . .
H22_2 H 0.893311 0.789266 0.147976 0.062 Uiso 1 1 calc R U . . .
C24_2 C 0.9613(2) 0.7991(2) 0.1081(6) 0.074(2) Uani 1 1 d D U . . .
O25_2^a O 0.9512(2) 0.7717(3) 0.0516(8) 0.058(2) Uani 0.5 1 d D U P E 1
C26_2^a C 0.9872(5) 0.7908(6) 0.1678(14) 0.083(5) Uani 0.5 1 d D U P E 1
H26A_2^a H 1.003958 0.782673 0.128336 0.125 Uiso 0.5 1 calc R U P E 1
H26B_2^a H 0.994530 0.808932 0.202048 0.125 Uiso 0.5 1 calc R U P E 1
H26C_2^a H 0.980756 0.775135 0.213514 0.125 Uiso 0.5 1 calc R U P E 1
C27_2^a C 0.9711(6) 0.8226(6) 0.0279(17) 0.104(7) Uani 0.5 1 d D U P E 1
H27A_2^a H 0.953061 0.827647 -0.010962 0.156 Uiso 0.5 1 calc R U P E 1
H27B_2^a H 0.979175 0.841250 0.057335 0.156 Uiso 0.5 1 calc R U P E 1
H27C_2^a H 0.987041 0.813341 -0.012166 0.156 Uiso 0.5 1 calc R U P E 1
O25_2^b O 0.9520(3) 0.7912(4) 0.0231(8) 0.078(3) Uani 0.5 1 d D U P E 2
C26_2^b C 0.9695(4) 0.7730(4) 0.1755(11) 0.070(4) Uani 0.5 1 d D U P E 2
H26D_2^b H 0.976187 0.781488 0.236572 0.105 Uiso 0.5 1 calc R U P E 2
H26E_2^b H 0.951369 0.760003 0.185258 0.105 Uiso 0.5 1 calc R U P E 2
H26F_2^b H 0.986244 0.760776 0.148143 0.105 Uiso 0.5 1 calc R U P E 2
C27_2^b C 0.9825(5) 0.8265(5) 0.1191(14) 0.096(6) Uani 0.5 1 d D U P E 2
H27D_2^b H 0.987455 0.829464 0.186364 0.144 Uiso 0.5 1 calc R U P E 2
H27E_2^b H 1.001581 0.823025 0.083359 0.144 Uiso 0.5 1 calc R U P E 2
H27F_2^b H 0.972184 0.844882 0.094677 0.144 Uiso 0.5 1 calc R U P E 2
C28_2 C 0.88387(19) 0.7688(2) -0.1086(5) 0.0609(18) Uani 1 1 d D U . . .
H28A_2^a H 0.892334 0.747983 -0.118370 0.073 Uiso 0.25 1 calc R U P F 1
H28B_2^a H 0.866537 0.767102 -0.063190 0.073 Uiso 0.25 1 calc R U P F 1
H28A_2^b H 0.891759 0.747732 -0.117737 0.073 Uiso 0.75 1 calc R U P G 2
H28B_2^b H 0.865767 0.767858 -0.065903 0.073 Uiso 0.75 1 calc R U P G 2
O29_2^a O 0.8723(12) 0.7797(10) -0.196(3) 0.073(10) Uani 0.25 1 d D U P H 1
Si30_2^a Si 0.8503(2) 0.8068(3) -0.2402(6) 0.078(3) Uani 0.25 1 d D U P H 1
C31_2^a C 0.8731(10) 0.8425(8) -0.265(3) 0.093(10) Uani 0.25 1 d D U P H 1
H31A_2^a H 0.859382 0.858211 -0.291091 0.140 Uiso 0.25 1 calc R U P H 1
H31B_2^a H 0.882240 0.849965 -0.205664 0.140 Uiso 0.25 1 calc R U P H 1
H31C_2^a H 0.889441 0.837894 -0.310578 0.140 Uiso 0.25 1 calc R U P H 1
C32_2^a C 0.8168(6) 0.8147(13) -0.158(2) 0.096(13) Uani 0.25 1 d D U P H 1
H32A_2^a H 0.803805 0.830825 -0.185139 0.144 Uiso 0.25 1 calc R U P H 1
H32B_2^a H 0.804541 0.795977 -0.150081 0.144 Uiso 0.25 1 calc R U P H 1
H32C_2^a H 0.824619 0.821317 -0.096100 0.144 Uiso 0.25 1 calc R U P H 1
C33_2^a C 0.8356(6) 0.7924(7) -0.3568(16) 0.079(7) Uani 0.25 1 d D U P H 1
C34_2^a C 0.8630(8) 0.7824(10) -0.421(3) 0.083(10) Uani 0.25 1 d D U P H 1
H34A_2^a H 0.877054 0.799732 -0.430160 0.125 Uiso 0.25 1 calc R U P H 1
H34B_2^a H 0.874042 0.765435 -0.391244 0.125 Uiso 0.25 1 calc R U P H 1
H34C_2^a H 0.855000 0.775813 -0.483062 0.125 Uiso 0.25 1 calc R U P H 1
C35_2^a C 0.8138(8) 0.7647(9) -0.344(3) 0.092(9) Uani 0.25 1 d D U P H 1
H35A_2^a H 0.825130 0.747749 -0.314525 0.138 Uiso 0.25 1 calc R U P H 1
H35B_2^a H 0.796451 0.770537 -0.303404 0.138 Uiso 0.25 1 calc R U P H 1
H35C_2^a H 0.806032 0.758179 -0.406174 0.138 Uiso 0.25 1 calc R U P H 1
C36_2^a C 0.8156(9) 0.8177(11) -0.404(4) 0.091(14) Uani 0.25 1 d D U P H 1
H36A_2^a H 0.828163 0.836074 -0.413851 0.136 Uiso 0.25 1 calc R U P H 1
H36B_2^a H 0.807790 0.810325 -0.464843 0.136 Uiso 0.25 1 calc R U P H 1
H36C_2^a H 0.798209 0.822683 -0.362073 0.136 Uiso 0.25 1 calc R U P H 1
O29_2^b O 0.8752(4) 0.7814(3) -0.1970(8) 0.063(3) Uani 0.75 1 d D U P H 2
Si30_2^b Si 0.83999(7) 0.77964(9) -0.23983(19) 0.0654(8) Uani 0.75 1 d D U P H
2
C31_2^b C 0.8105(3) 0.7879(4) -0.1444(9) 0.086(4) Uani 0.75 1 d D U P H 2
H31D_2^b H 0.789747 0.786718 -0.171621 0.130 Uiso 0.75 1 calc R U P H 2
H31E_2^b H 0.812542 0.772825 -0.093360 0.130 Uiso 0.75 1 calc R U P H 2
H31F_2^b H 0.813981 0.808503 -0.118899 0.130 Uiso 0.75 1 calc R U P H 2
C32_2^b C 0.8341(3) 0.7402(3) -0.2882(9) 0.087(4) Uani 0.75 1 d D U P H 2
H32D_2^b H 0.813230 0.738491 -0.314352 0.130 Uiso 0.75 1 calc R U P H 2
H32E_2^b H 0.849230 0.736279 -0.338472 0.130 Uiso 0.75 1 calc R U P H 2
H32F_2^b H 0.836779 0.725173 -0.237254 0.130 Uiso 0.75 1 calc R U P H 2
C33_2^b C 0.8392(3) 0.8088(3) -0.3353(7) 0.079(3) Uani 0.75 1 d D U P H 2
C34_2^b C 0.8658(3) 0.8031(4) -0.4064(8) 0.078(4) Uani 0.75 1 d D U P H 2
H34D_2^b H 0.863934 0.782470 -0.432832 0.117 Uiso 0.75 1 calc R U P H 2
H34E_2^b H 0.864625 0.818209 -0.457835 0.117 Uiso 0.75 1 calc R U P H 2
H34F_2^b H 0.885611 0.805157 -0.373622 0.117 Uiso 0.75 1 calc R U P H 2
C35_2^b C 0.8419(5) 0.8413(3) -0.2932(9) 0.101(5) Uani 0.75 1 d D U P H 2
H35D_2^b H 0.824988 0.844718 -0.248294 0.151 Uiso 0.75 1 calc R U P H 2
H35E_2^b H 0.861670 0.843386 -0.260235 0.151 Uiso 0.75 1 calc R U P H 2
H35F_2^b H 0.840684 0.856439 -0.344448 0.151 Uiso 0.75 1 calc R U P H 2
C36_2^b C 0.8080(4) 0.8061(5) -0.3896(11) 0.087(5) Uani 0.75 1 d D U P H 2
H36D_2^b H 0.806043 0.785530 -0.416624 0.131 Uiso 0.75 1 calc R U P H 2
H36E_2^b H 0.790879 0.809786 -0.345420 0.131 Uiso 0.75 1 calc R U P H 2
H36F_2^b H 0.807290 0.821325 -0.440650 0.131 Uiso 0.75 1 calc R U P H 2
Si30_3 Si 0.65920(10) 0.56066(7) -0.0082(3) 0.1034(10) Uani 1 1 d D U . . .
O1_3 O 0.74136(14) 0.73288(10) 0.1986(4) 0.0665(15) Uani 1 1 d . . . . .
O19_3 O 0.76242(15) 0.58410(11) 0.1572(4) 0.0682(14) Uani 1 1 d D U . . .
O23_3 O 0.75062(18) 0.56741(14) 0.3869(5) 0.0867(19) Uani 1 1 d D U . . .
O25_3 O 0.71966(18) 0.53704(12) 0.2958(6) 0.0861(19) Uani 1 1 d D U . . .
O29_3 O 0.68993(18) 0.55647(15) 0.0584(7) 0.096(2) Uani 1 1 d D U . . .
N3_3 N 0.70318(17) 0.69680(13) 0.2175(5) 0.0580(15) Uani 1 1 d . . . . .
H3_3 H 0.689204 0.711378 0.214512 0.070 Uiso 1 1 calc R U . . .
N5_3 N 0.71195(18) 0.64308(12) 0.2317(5) 0.0610(17) Uani 1 1 d . . . . .
N8_3 N 0.78566(18) 0.67935(13) 0.2224(5) 0.0626(17) Uani 1 1 d D . . . .
N10_3 N 0.76671(17) 0.63172(13) 0.2354(5) 0.0604(16) Uani 1 1 d D U . . .
N11_3 N 0.66279(18) 0.66307(14) 0.2354(6) 0.0679(18) Uani 1 1 d . . . . .
H11A_3 H 0.655142 0.644550 0.242500 0.082 Uiso 1 1 calc R U . . .
H11B_3 H 0.650378 0.678996 0.233078 0.082 Uiso 1 1 calc R U . . .
C2_3 C 0.7343(2) 0.70520(15) 0.2112(6) 0.0594(19) Uani 1 1 d . . . . .
C4_3 C 0.6932(2) 0.66701(16) 0.2282(5) 0.0578(18) Uani 1 1 d . . . . .
C6_3 C 0.7421(2) 0.65144(15) 0.2287(6) 0.0576(18) Uani 1 1 d D . . . .
C7_3 C 0.7540(2) 0.68014(15) 0.2218(6) 0.0594(19) Uani 1 1 d . . . . .
C9_3 C 0.7930(2) 0.65007(15) 0.2296(5) 0.0585(18) Uani 1 1 d D U . . .
C12_3 C 0.82539(19) 0.63911(15) 0.2282(6) 0.0599(17) Uani 1 1 d D U . . .
C13_3 C 0.8471(2) 0.65599(18) 0.2771(6) 0.069(2) Uani 1 1 d D U . . .
H13_3 H 0.840934 0.673477 0.312503 0.083 Uiso 1 1 calc R U . . .
C14_3 C 0.8777(2) 0.64738(19) 0.2745(8) 0.081(2) Uani 1 1 d D U . . .
H14_3 H 0.892625 0.659057 0.307993 0.097 Uiso 1 1 calc R U . . .
C15_3 C 0.8868(2) 0.6219(2) 0.2236(9) 0.087(3) Uani 1 1 d D U . . .
H15_3 H 0.907792 0.615746 0.224148 0.104 Uiso 1 1 calc R U . . .
C16_3 C 0.8658(2) 0.6057(2) 0.1727(9) 0.086(3) Uani 1 1 d D U . . .
H16_3 H 0.872385 0.588762 0.135534 0.103 Uiso 1 1 calc R U . . .
C17_3 C 0.8345(2) 0.61381(18) 0.1748(7) 0.073(2) Uani 1 1 d D U . . .
H17_3 H 0.819677 0.602224 0.140330 0.088 Uiso 1 1 calc R U . . .
C18_3 C 0.7661(2) 0.59835(15) 0.2475(6) 0.064(2) Uani 1 1 d D U . . .
H18_3 H 0.786322 0.591758 0.274658 0.077 Uiso 1 1 calc R U . . .
C20_3 C 0.7346(2) 0.56558(17) 0.1523(6) 0.069(2) Uani 1 1 d D U . . .
H20_3 H 0.740525 0.544067 0.136346 0.083 Uiso 1 1 calc R U . . .
C21_3 C 0.7201(2) 0.56588(16) 0.2501(6) 0.073(2) Uani 1 1 d D U . . .
H21_3 H 0.698663 0.574286 0.246261 0.087 Uiso 1 1 calc R U . . .
C22_3 C 0.7404(2) 0.58693(17) 0.3132(6) 0.066(2) Uani 1 1 d D U . . .
H22_3 H 0.728093 0.604417 0.339105 0.080 Uiso 1 1 calc R U . . .
C24_3 C 0.7451(3) 0.53628(18) 0.3569(8) 0.086(3) Uani 1 1 d D U . . .
C26_3 C 0.7359(3) 0.5191(3) 0.4484(10) 0.110(4) Uani 1 1 d D U . . .
H26A_3 H 0.753617 0.518409 0.491773 0.166 Uiso 1 1 calc R U . . .
H26B_3 H 0.718758 0.529752 0.479177 0.166 Uiso 1 1 calc R U . . .
H26C_3 H 0.729652 0.498150 0.432459 0.166 Uiso 1 1 calc R U . . .
C27_3 C 0.7730(3) 0.5224(3) 0.3113(12) 0.123(5) Uani 1 1 d D U . . .
H27A_3 H 0.790134 0.522406 0.356619 0.185 Uiso 1 1 calc R U . . .
H27B_3 H 0.768373 0.501360 0.292119 0.185 Uiso 1 1 calc R U . . .
H27C_3 H 0.778707 0.534475 0.255316 0.185 Uiso 1 1 calc R U . . .
C28_3 C 0.7147(2) 0.5777(2) 0.0751(8) 0.083(3) Uani 1 1 d D U . . .
H28A_3 H 0.706246 0.597930 0.093510 0.099 Uiso 1 1 calc R U . . .
H28B_3 H 0.726998 0.580377 0.016443 0.099 Uiso 1 1 calc R U . . .
C31_3 C 0.6682(5) 0.5876(4) -0.1046(11) 0.147(6) Uani 1 1 d D U . . .
H31A_3 H 0.650027 0.590321 -0.144973 0.221 Uiso 1 1 calc R U . . .
H31B_3 H 0.674204 0.607433 -0.077510 0.221 Uiso 1 1 calc R U . . .
H31C_3 H 0.685291 0.579522 -0.142714 0.221 Uiso 1 1 calc R U . . .
C32_3 C 0.6500(4) 0.5223(3) -0.0631(16) 0.159(8) Uani 1 1 d D U . . .
H32A_3 H 0.631710 0.524143 -0.103452 0.239 Uiso 1 1 calc R U . . .
H32B_3 H 0.667558 0.515434 -0.101639 0.239 Uiso 1 1 calc R U . . .
H32C_3 H 0.646070 0.507272 -0.012834 0.239 Uiso 1 1 calc R U . . .
C33_3 C 0.6272(3) 0.5724(3) 0.0670(10) 0.110(3) Uani 1 1 d D U . . .
C34_3 C 0.6203(4) 0.5457(4) 0.1398(14) 0.141(6) Uani 1 1 d D U . . .
H34A_3 H 0.615127 0.526922 0.104995 0.212 Uiso 1 1 calc R U . . .
H34B_3 H 0.638588 0.542019 0.179145 0.212 Uiso 1 1 calc R U . . .
H34C_3 H 0.602929 0.551473 0.180494 0.212 Uiso 1 1 calc R U . . .
C35_3 C 0.6352(4) 0.6012(3) 0.1211(12) 0.123(5) Uani 1 1 d D U . . .
H35A_3 H 0.653556 0.597620 0.160000 0.185 Uiso 1 1 calc R U . . .
H35B_3 H 0.639289 0.617863 0.076128 0.185 Uiso 1 1 calc R U . . .
H35C_3 H 0.617862 0.606924 0.162161 0.185 Uiso 1 1 calc R U . . .
C36_3 C 0.5982(4) 0.5785(4) 0.0063(18) 0.185(10) Uani 1 1 d D U . . .
H36A_3 H 0.592807 0.559992 -0.029178 0.277 Uiso 1 1 calc R U . . .
H36B_3 H 0.581038 0.584298 0.047712 0.277 Uiso 1 1 calc R U . . .
H36C_3 H 0.602465 0.595237 -0.038321 0.277 Uiso 1 1 calc R U . . .
O1_4 O 0.72025(10) 0.73866(11) 0.4124(4) 0.0527(12) Uani 1 1 d . . . . .
O19_4 O 0.78564(13) 0.61857(15) 0.6248(4) 0.0754(17) Uani 1 1 d D U . . .
O23_4 O 0.81553(16) 0.59124(13) 0.4266(6) 0.088(2) Uani 1 1 d D U . . .
O25_4 O 0.85387(15) 0.6003(2) 0.5324(6) 0.100(2) Uani 1 1 d D U . . .
N3_4 N 0.77235(13) 0.73134(12) 0.4242(4) 0.0467(13) Uani 1 1 d . . . . .
H3_4 H 0.775398 0.750303 0.405265 0.056 Uiso 1 1 calc R U . . .
N5_4 N 0.79622(13) 0.68504(13) 0.4747(4) 0.0463(12) Uani 1 1 d . . . . .
N8_4 N 0.71474(13) 0.67188(12) 0.4726(4) 0.0468(12) Uani 1 1 d D . . . .
N10_4 N 0.75830(13) 0.64574(12) 0.5063(4) 0.0484(13) Uani 1 1 d D U . . .
N11_4 N 0.82495(13) 0.72726(14) 0.4347(5) 0.0534(14) Uani 1 1 d . . . . .
H11A_4 H 0.841865 0.716944 0.447752 0.064 Uiso 1 1 calc R U . . .
H11B_4 H 0.826190 0.746349 0.415055 0.064 Uiso 1 1 calc R U . . .
C2_4 C 0.74198(15) 0.72143(15) 0.4308(5) 0.0454(14) Uani 1 1 d . . . . .
C4_4 C 0.79795(15) 0.71421(15) 0.4446(4) 0.0434(14) Uani 1 1 d . . . . .
C6_4 C 0.76707(16) 0.67501(14) 0.4799(4) 0.0424(14) Uani 1 1 d D . . . .
C7_4 C 0.74025(16) 0.69012(15) 0.4593(5) 0.0463(15) Uani 1 1 d . . . . .
C9_4 C 0.72637(17) 0.64556(16) 0.5008(5) 0.0528(16) Uani 1 1 d D U . . .
C12_4 C 0.70657(18) 0.61851(16) 0.5230(6) 0.0617(19) Uani 1 1 d D U . . .
C13_4 C 0.6815(2) 0.61271(17) 0.4647(7) 0.073(2) Uani 1 1 d D U . . .
H13_4 H 0.677289 0.625893 0.412646 0.087 Uiso 1 1 calc R U . . .
C14_4 C 0.6624(2) 0.5878(2) 0.4819(10) 0.098(3) Uani 1 1 d D U . . .
H14_4 H 0.645587 0.583521 0.440639 0.118 Uiso 1 1 calc R U . . .
C15_4 C 0.6681(3) 0.5691(3) 0.5605(11) 0.112(4) Uani 1 1 d D U . . .
H15_4 H 0.655122 0.551995 0.572969 0.135 Uiso 1 1 calc R U . . .
C16_4 C 0.6925(3) 0.5754(2) 0.6200(9) 0.100(4) Uani 1 1 d D U . . .
H16_4 H 0.695915 0.563048 0.674420 0.120 Uiso 1 1 calc R U . . .
C17_4 C 0.7124(2) 0.5999(2) 0.6009(7) 0.076(2) Uani 1 1 d D U . . .
H17_4 H 0.729629 0.603735 0.640665 0.091 Uiso 1 1 calc R U . . .
C18_4 C 0.77805(18) 0.61943(17) 0.5270(6) 0.062(2) Uani 1 1 d D U . . .
H18_4 H 0.766531 0.600309 0.510672 0.075 Uiso 1 1 calc R U . . .
C20_4 C 0.8170(2) 0.6278(2) 0.6394(6) 0.082(2) Uani 1 1 d D U . . .
H20_4 H 0.827079 0.612555 0.682506 0.099 Uiso 1 1 calc R U . . .
C21_4 C 0.83323(19) 0.6264(2) 0.5431(6) 0.075(2) Uani 1 1 d D U . . .
H21_4 H 0.844144 0.646076 0.528983 0.090 Uiso 1 1 calc R U . . .
C22_4 C 0.80846(18) 0.61991(17) 0.4700(6) 0.065(2) Uani 1 1 d D U . . .
H22_4 H 0.807926 0.636540 0.421194 0.078 Uiso 1 1 calc R U . . .
C24_4 C 0.8375(3) 0.5759(2) 0.4840(10) 0.106(4) Uani 1 1 d D U . . .
C26_4 C 0.8595(3) 0.5601(3) 0.4161(12) 0.136(6) Uani 1 1 d D U . . .
H26A_4 H 0.875231 0.549035 0.452375 0.205 Uiso 1 1 calc R U . . .
H26B_4 H 0.848003 0.545595 0.376444 0.205 Uiso 1 1 calc R U . . .
H26C_4 H 0.869438 0.575427 0.375627 0.205 Uiso 1 1 calc R U . . .
C27_4 C 0.8215(3) 0.5534(3) 0.5489(12) 0.127(6) Uani 1 1 d D U . . .
H27A_4 H 0.836957 0.542958 0.588167 0.190 Uiso 1 1 calc R U . . .
H27B_4 H 0.807035 0.564408 0.589952 0.190 Uiso 1 1 calc R U . . .
H27C_4 H 0.810313 0.538297 0.510911 0.190 Uiso 1 1 calc R U . . .
C28_4 C 0.8182(2) 0.6589(3) 0.6868(6) 0.091(3) Uani 1 1 d D U . . .
H28A_4^a H 0.839630 0.666828 0.689437 0.110 Uiso 0.5 1 calc R U P I 1
H28B_4^a H 0.805085 0.673907 0.653024 0.110 Uiso 0.5 1 calc R U P I 1
H28A_4^b H 0.840161 0.665273 0.688225 0.110 Uiso 0.5 1 calc R U P J 2
H28B_4^b H 0.807406 0.673455 0.644420 0.110 Uiso 0.5 1 calc R U P J 2
O29_4^a O 0.8066(5) 0.6528(5) 0.7801(15) 0.081(5) Uani 0.5 1 d D U P K 1
Si30_4^a Si 0.76994(15) 0.65062(11) 0.8099(3) 0.0754(13) Uani 0.5 1 d D U P K 1
C31_4^a C 0.7450(5) 0.6729(5) 0.7276(14) 0.081(5) Uani 0.5 1 d D U P K 1
H31A_4^a H 0.723414 0.671065 0.747617 0.122 Uiso 0.5 1 calc R U P K 1
H31B_4^a H 0.751147 0.694478 0.728874 0.122 Uiso 0.5 1 calc R U P K 1
H31C_4^a H 0.747251 0.664864 0.663066 0.122 Uiso 0.5 1 calc R U P K 1
C32_4^a C 0.7575(7) 0.6109(4) 0.8322(18) 0.093(8) Uani 0.5 1 d D U P K 1
H32A_4^a H 0.735645 0.610693 0.849599 0.140 Uiso 0.5 1 calc R U P K 1
H32B_4^a H 0.760573 0.598647 0.774624 0.140 Uiso 0.5 1 calc R U P K 1
H32C_4^a H 0.769759 0.602198 0.884066 0.140 Uiso 0.5 1 calc R U P K 1
C33_4^a C 0.7706(5) 0.6711(4) 0.9292(11) 0.091(5) Uani 0.5 1 d D U P K 1
C34_4^a C 0.7930(8) 0.6541(7) 0.9934(17) 0.121(10) Uani 0.5 1 d D U P K 1
H34A_4^a H 0.813139 0.652593 0.962078 0.182 Uiso 0.5 1 calc R U P K 1
H34B_4^a H 0.795215 0.665180 1.053370 0.182 Uiso 0.5 1 calc R U P K 1
H34C_4^a H 0.785093 0.633434 1.005959 0.182 Uiso 0.5 1 calc R U P K 1
C35_4^a C 0.7807(9) 0.7057(5) 0.912(2) 0.101(9) Uani 0.5 1 d D U P K 1
H35A_4^a H 0.765625 0.715706 0.870475 0.152 Uiso 0.5 1 calc R U P K 1
H35B_4^a H 0.781497 0.716446 0.972980 0.152 Uiso 0.5 1 calc R U P K 1
H35C_4^a H 0.801058 0.706151 0.882113 0.152 Uiso 0.5 1 calc R U P K 1
C36_4^a C 0.7390(6) 0.6738(10) 0.976(2) 0.136(11) Uani 0.5 1 d D U P K 1
H36A_4^a H 0.725002 0.684773 0.933262 0.204 Uiso 0.5 1 calc R U P K 1
H36B_4^a H 0.730850 0.653237 0.988234 0.204 Uiso 0.5 1 calc R U P K 1
H36C_4^a H 0.740972 0.684984 1.035645 0.204 Uiso 0.5 1 calc R U P K 1
O29_4^b O 0.8061(4) 0.6635(5) 0.7810(12) 0.084(6) Uani 0.5 1 d D U P K 2
Si30_4^b Si 0.77608(14) 0.68061(16) 0.8289(3) 0.0851(16) Uani 0.5 1 d D U P K 2
C31_4^b C 0.7498(7) 0.6934(8) 0.7302(17) 0.129(12) Uani 0.5 1 d D U P K 2
H31D_4^b H 0.731688 0.703699 0.757163 0.193 Uiso 0.5 1 calc R U P K 2
H31E_4^b H 0.760841 0.707667 0.688602 0.193 Uiso 0.5 1 calc R U P K 2
H31F_4^b H 0.743089 0.675574 0.693369 0.193 Uiso 0.5 1 calc R U P K 2
C32_4^b C 0.7886(11) 0.7161(7) 0.896(3) 0.146(14) Uani 0.5 1 d D U P K 2
H32D_4^b H 0.770519 0.726029 0.923696 0.220 Uiso 0.5 1 calc R U P K 2
H32E_4^b H 0.803088 0.710349 0.945916 0.220 Uiso 0.5 1 calc R U P K 2
H32F_4^b H 0.798715 0.730303 0.851617 0.220 Uiso 0.5 1 calc R U P K 2
C33_4^b C 0.7581(5) 0.6505(5) 0.9061(12) 0.111(6) Uani 0.5 1 d D U P K 2
C34_4^b C 0.7472(10) 0.6238(8) 0.846(2) 0.153(14) Uani 0.5 1 d D U P K 2
H34D_4^b H 0.732710 0.631246 0.797513 0.230 Uiso 0.5 1 calc R U P K 2
H34E_4^b H 0.765002 0.614339 0.814278 0.230 Uiso 0.5 1 calc R U P K 2
H34F_4^b H 0.736961 0.608670 0.886007 0.230 Uiso 0.5 1 calc R U P K 2
C35_4^b C 0.7808(7) 0.6396(7) 0.9819(17) 0.108(8) Uani 0.5 1 d D U P K 2
H35D_4^b H 0.787603 0.657033 1.020230 0.162 Uiso 0.5 1 calc R U P K 2
H35E_4^b H 0.770705 0.624464 1.022876 0.162 Uiso 0.5 1 calc R U P K 2
H35F_4^b H 0.798746 0.630133 0.951147 0.162 Uiso 0.5 1 calc R U P K 2
C36_4^b C 0.7301(6) 0.6621(9) 0.962(2) 0.129(11) Uani 0.5 1 d D U P K 2
H36D_4^b H 0.736294 0.679430 1.002345 0.194 Uiso 0.5 1 calc R U P K 2
H36E_4^b H 0.713957 0.668756 0.918203 0.194 Uiso 0.5 1 calc R U P K 2
H36F_4^b H 0.722130 0.645590 1.002528 0.194 Uiso 0.5 1 calc R U P K 2
O1_5 O 0.68362(13) 0.82335(11) 0.1604(4) 0.0638(15) Uani 1 1 d . . . . .
O19_5 O 0.6501(2) 0.94993(19) -0.0879(6) 0.108(3) Uani 1 1 d D U . . .
O23_5 O 0.67645(19) 0.99821(13) 0.0543(6) 0.101(3) Uani 1 1 d D U . . .
O25_5 O 0.70632(18) 1.00139(15) -0.0790(6) 0.096(2) Uani 1 1 d D U . . .
N3_5 N 0.71994(15) 0.85636(13) 0.1043(5) 0.0546(15) Uani 1 1 d . . . . .
H3_5 H 0.734155 0.842704 0.118281 0.066 Uiso 1 1 calc R U . . .
N5_5 N 0.70968(16) 0.90559(14) 0.0399(5) 0.0602(17) Uani 1 1 d . . . . .
N8_5 N 0.63755(16) 0.87470(14) 0.1180(5) 0.0620(17) Uani 1 1 d D . . . .
N10_5 N 0.65497(16) 0.91760(14) 0.0467(5) 0.0638(17) Uani 1 1 d D U . . .
N11_5 N 0.75889(16) 0.88700(14) 0.0454(5) 0.0648(18) Uani 1 1 d . . . . .
H11A_5 H 0.765543 0.904047 0.019097 0.078 Uiso 1 1 calc R U . . .
H11B_5 H 0.772031 0.872404 0.060138 0.078 Uiso 1 1 calc R U . . .
C2_5 C 0.68968(19) 0.84939(16) 0.1257(6) 0.0558(18) Uani 1 1 d . . . . .
C4_5 C 0.7294(2) 0.88335(16) 0.0625(6) 0.0587(18) Uani 1 1 d . . . . .
C6_5 C 0.68031(18) 0.89910(16) 0.0623(6) 0.0540(17) Uani 1 1 d D . . . .
C7_5 C 0.66926(18) 0.87283(16) 0.1046(6) 0.0550(17) Uani 1 1 d . . . . .
C9_5 C 0.62962(19) 0.90183(19) 0.0815(7) 0.067(2) Uani 1 1 d D U . . .
C12_5 C 0.5975(2) 0.9124(2) 0.0804(8) 0.084(3) Uani 1 1 d D U . . .
C13_5 C 0.5796(2) 0.9065(2) 0.1595(9) 0.094(3) Uani 1 1 d D U . . .
H13_5 H 0.588270 0.896262 0.212632 0.113 Uiso 1 1 calc R U . . .
C14_5 C 0.5493(3) 0.9156(3) 0.1609(12) 0.129(5) Uani 1 1 d D U . . .
H14_5 H 0.537065 0.911878 0.215517 0.154 Uiso 1 1 calc R U . . .
C15_5 C 0.5366(3) 0.9301(4) 0.0831(13) 0.142(6) Uani 1 1 d D U . . .
H15_5 H 0.515487 0.935832 0.084411 0.170 Uiso 1 1 calc R U . . .
C16_5 C 0.5540(3) 0.9364(4) 0.0036(13) 0.131(5) Uani 1 1 d D U . . .
H16_5 H 0.545298 0.947372 -0.047976 0.157 Uiso 1 1 calc R U . . .
C17_5 C 0.5855(2) 0.9260(3) -0.0002(9) 0.097(3) Uani 1 1 d D U . . .
H17_5 H 0.597525 0.928429 -0.055974 0.116 Uiso 1 1 calc R U . . .
C18_5 C 0.6547(2) 0.94884(18) 0.0098(7) 0.076(2) Uani 1 1 d D U . . .
H18_5 H 0.636974 0.959768 0.040281 0.091 Uiso 1 1 calc R U . . .
C20_5 C 0.6788(3) 0.9554(3) -0.1360(8) 0.104(3) Uani 1 1 d D U . . .
H20_5 H 0.674958 0.970845 -0.187147 0.125 Uiso 1 1 calc R U . . .
C21_5 C 0.7004(2) 0.96966(19) -0.0644(7) 0.085(3) Uani 1 1 d D U . . .
H21_5 H 0.720241 0.957988 -0.062119 0.102 Uiso 1 1 calc R U . . .
C22_5 C 0.6839(2) 0.96751(17) 0.0301(7) 0.072(2) Uani 1 1 d D U . . .
H22_5 H 0.697062 0.957590 0.079623 0.086 Uiso 1 1 calc R U . . .
C24_5 C 0.6874(3) 1.0177(2) -0.0189(10) 0.113(4) Uani 1 1 d D U . . .
C26_5 C 0.7016(5) 1.0453(3) 0.0253(14) 0.164(7) Uani 1 1 d D U . . .
H26A_5 H 0.686489 1.055309 0.066646 0.246 Uiso 1 1 calc R U . . .
H26B_5 H 0.719580 1.039119 0.062955 0.246 Uiso 1 1 calc R U . . .
H26C_5 H 0.708103 1.059544 -0.024473 0.246 Uiso 1 1 calc R U . . .
C27_5 C 0.6572(4) 1.0275(4) -0.0733(15) 0.170(7) Uani 1 1 d D U . . .
H27A_5 H 0.643766 1.039125 -0.030390 0.256 Uiso 1 1 calc R U . . .
H27B_5 H 0.662719 1.040383 -0.127763 0.256 Uiso 1 1 calc R U . . .
H27C_5 H 0.646298 1.009242 -0.095659 0.256 Uiso 1 1 calc R U . . .
C28_5 C 0.6857(4) 0.9249(3) -0.1831(10) 0.133(5) Uani 1 1 d D U . . .
H28A_5^a H 0.694499 0.911034 -0.134648 0.160 Uiso 0.75 1 calc R U P L 1
H28B_5^a H 0.666003 0.915905 -0.204643 0.160 Uiso 0.75 1 calc R U P L 1
H28A_5^b H 0.693159 0.909659 -0.136544 0.160 Uiso 0.25 1 calc R U P M 2
H28B_5^b H 0.667405 0.916729 -0.216373 0.160 Uiso 0.25 1 calc R U P M 2
O29_5^a O 0.7051(4) 0.9257(4) -0.2574(9) 0.132(5) Uani 0.75 1 d D U P N 1
Si30_5^a Si 0.72040(18) 0.89663(11) -0.3179(4) 0.125(2) Uani 0.75 1 d D U P N 1
C31_5^a C 0.7381(7) 0.8698(5) -0.2294(16) 0.134(9) Uani 0.75 1 d D U P N 1
H31A_5^a H 0.747309 0.852336 -0.262860 0.201 Uiso 0.75 1 calc R U P N 1
H31B_5^a H 0.754076 0.880530 -0.193365 0.201 Uiso 0.75 1 calc R U P N 1
H31C_5^a H 0.722115 0.862358 -0.185893 0.201 Uiso 0.75 1 calc R U P N 1
C32_5^a C 0.6889(6) 0.8783(5) -0.3888(17) 0.140(7) Uani 0.75 1 d D U P N 1
H32A_5^a H 0.697325 0.861075 -0.425114 0.210 Uiso 0.75 1 calc R U P N 1
H32B_5^a H 0.672748 0.870812 -0.345940 0.210 Uiso 0.75 1 calc R U P N 1
H32C_5^a H 0.680041 0.893364 -0.432594 0.210 Uiso 0.75 1 calc R U P N 1
C33_5^a C 0.7491(4) 0.9142(3) -0.3979(10) 0.117(5) Uani 0.75 1 d D U P N 1
C34_5^a C 0.7321(7) 0.9362(5) -0.4628(15) 0.131(8) Uani 0.75 1 d D U P N 1
H34A_5^a H 0.721482 0.951697 -0.424552 0.196 Uiso 0.75 1 calc R U P N 1
H34B_5^a H 0.746912 0.946272 -0.505131 0.196 Uiso 0.75 1 calc R U P N 1
H34C_5^a H 0.716963 0.924899 -0.500753 0.196 Uiso 0.75 1 calc R U P N 1
C35_5^a C 0.7734(5) 0.9326(5) -0.3372(15) 0.133(6) Uani 0.75 1 d D U P N 1
H35A_5^a H 0.784470 0.918480 -0.295168 0.199 Uiso 0.75 1 calc R U P N 1
H35B_5^a H 0.788184 0.942637 -0.379797 0.199 Uiso 0.75 1 calc R U P N 1
H35C_5^a H 0.762787 0.948108 -0.299151 0.199 Uiso 0.75 1 calc R U P N 1
C36_5^a C 0.7654(8) 0.8902(4) -0.4590(18) 0.172(11) Uani 0.75 1 d D U P N 1
H36A_5^a H 0.776506 0.875843 -0.417878 0.258 Uiso 0.75 1 calc R U P N 1
H36B_5^a H 0.750195 0.879084 -0.496888 0.258 Uiso 0.75 1 calc R U P N 1
H36C_5^a H 0.780143 0.900457 -0.501265 0.258 Uiso 0.75 1 calc R U P N 1
O29_5^b O 0.7093(10) 0.9332(9) -0.248(2) 0.116(9) Uani 0.25 1 d D U P N 2
Si30_5^b Si 0.7120(3) 0.9157(2) -0.3521(8) 0.084(3) Uani 0.25 1 d D U P N 2
C31_5^b C 0.7199(17) 0.9444(12) -0.447(4) 0.13(2) Uani 0.25 1 d D U P N 2
H31D_5^b H 0.721509 0.933918 -0.508698 0.196 Uiso 0.25 1 calc R U P N 2
H31E_5^b H 0.703053 0.959308 -0.449697 0.196 Uiso 0.25 1 calc R U P N 2
H31F_5^b H 0.739338 0.954998 -0.433730 0.196 Uiso 0.25 1 calc R U P N 2
C32_5^b C 0.6759(8) 0.8944(9) -0.381(4) 0.103(12) Uani 0.25 1 d D U P N 2
H32D_5^b H 0.678135 0.884322 -0.442429 0.155 Uiso 0.25 1 calc R U P N 2
H32E_5^b H 0.672033 0.879013 -0.331641 0.155 Uiso 0.25 1 calc R U P N 2
H32F_5^b H 0.658564 0.908808 -0.383157 0.155 Uiso 0.25 1 calc R U P N 2
C33_5^b C 0.7461(8) 0.8888(9) -0.332(3) 0.135(10) Uani 0.25 1 d D U P N 2
C34_5^b C 0.7730(12) 0.9066(14) -0.288(6) 0.18(2) Uani 0.25 1 d D U P N 2
H34D_5^b H 0.779553 0.922902 -0.331336 0.276 Uiso 0.25 1 calc R U P N 2
H34E_5^b H 0.766385 0.915641 -0.227658 0.276 Uiso 0.25 1 calc R U P N 2
H34F_5^b H 0.790310 0.892628 -0.276571 0.276 Uiso 0.25 1 calc R U P N 2
C35_5^b C 0.7356(17) 0.8633(11) -0.265(4) 0.129(17) Uani 0.25 1 d D U P N 2
H35D_5^b H 0.730743 0.872035 -0.203069 0.194 Uiso 0.25 1 calc R U P N 2
H35E_5^b H 0.717278 0.853298 -0.291439 0.194 Uiso 0.25 1 calc R U P N 2
H35F_5^b H 0.752232 0.848214 -0.258530 0.194 Uiso 0.25 1 calc R U P N 2
C36_5^b C 0.7541(18) 0.8768(14) -0.431(4) 0.16(2) Uani 0.25 1 d D U P N 2
H36D_5^b H 0.760669 0.893878 -0.471551 0.243 Uiso 0.25 1 calc R U P N 2
H36E_5^b H 0.770926 0.861855 -0.426244 0.243 Uiso 0.25 1 calc R U P N 2
H36F_5^b H 0.735972 0.866940 -0.459153 0.243 Uiso 0.25 1 calc R U P N 2
O1_6 O 0.77196(10) 0.79380(10) 0.3634(4) 0.0492(11) Uani 1 1 d . . . . .
O19_6 O 0.90496(13) 0.85600(12) 0.4297(4) 0.0657(14) Uani 1 1 d D U . . .
O23_6 O 0.9297(2) 0.87498(16) 0.2338(8) 0.119(3) Uani 1 1 d D U . . .
O25_6 O 0.9206(2) 0.92071(17) 0.2980(8) 0.122(3) Uani 1 1 d D U . . .
N3_6 N 0.78203(12) 0.84434(12) 0.3348(4) 0.0470(12) Uani 1 1 d . . . . .
H3_6 H 0.762079 0.848055 0.333656 0.056 Uiso 1 1 calc R U . . .
N5_6 N 0.83227(13) 0.86644(13) 0.3239(5) 0.0510(14) Uani 1 1 d . . . . .
N8_6 N 0.84175(12) 0.78545(13) 0.3496(4) 0.0431(11) Uani 1 1 d D . . . .
N10_6 N 0.87192(12) 0.82678(13) 0.3336(4) 0.0447(12) Uani 1 1 d D U . . .
N11_6 N 0.78875(14) 0.89659(13) 0.3094(6) 0.0657(19) Uani 1 1 d . . . . .
H11A_6 H 0.800399 0.912898 0.301618 0.079 Uiso 1 1 calc R U . . .
H11B_6 H 0.768534 0.898324 0.308528 0.079 Uiso 1 1 calc R U . . .
C2_6 C 0.79133(14) 0.81445(15) 0.3486(5) 0.0437(14) Uani 1 1 d . . . . .
C4_6 C 0.80187(16) 0.86897(15) 0.3226(6) 0.0500(16) Uani 1 1 d . . . . .
C6_6 C 0.84194(15) 0.83714(16) 0.3332(4) 0.0436(14) Uani 1 1 d D . . . .
C7_6 C 0.82387(14) 0.81135(14) 0.3428(4) 0.0408(13) Uani 1 1 d . . . . .
C9_6 C 0.87033(14) 0.79506(15) 0.3445(4) 0.0427(13) Uani 1 1 d D U . . .
C12_6 C 0.89704(15) 0.77402(16) 0.3526(5) 0.0481(14) Uani 1 1 d D U . . .
C13_6 C 0.89652(16) 0.74764(17) 0.2998(5) 0.0536(16) Uani 1 1 d D U . . .
H13_6 H 0.879535 0.743640 0.259009 0.064 Uiso 1 1 calc R U . . .
C14_6 C 0.92069(19) 0.7266(2) 0.3053(6) 0.067(2) Uani 1 1 d D U . . .
H14_6 H 0.920319 0.708491 0.268175 0.080 Uiso 1 1 calc R U . . .
C15_6 C 0.9455(2) 0.7326(2) 0.3662(7) 0.072(2) Uani 1 1 d D U . . .
H15_6 H 0.961906 0.718284 0.371523 0.086 Uiso 1 1 calc R U . . .
C16_6 C 0.94586(19) 0.7589(2) 0.4175(6) 0.070(2) Uani 1 1 d D U . . .
H16_6 H 0.962825 0.763092 0.458039 0.085 Uiso 1 1 calc R U . . .
C17_6 C 0.92174(16) 0.7796(2) 0.4113(5) 0.0577(18) Uani 1 1 d D U . . .
H17_6 H 0.922290 0.797858 0.447902 0.069 Uiso 1 1 calc R U . . .
C18_6 C 0.89989(15) 0.84539(16) 0.3365(5) 0.0537(16) Uani 1 1 d D U . . .
H18_6 H 0.917691 0.832048 0.318313 0.064 Uiso 1 1 calc R U . . .
C20_6 C 0.9052(2) 0.88916(19) 0.4339(7) 0.070(2) Uani 1 1 d D U . . .
H20_6 H 0.925911 0.896454 0.455431 0.084 Uiso 1 1 calc R U . . .
C21_6 C 0.8987(3) 0.9010(2) 0.3328(8) 0.085(2) Uani 1 1 d D U . . .
H21_6 H 0.877756 0.910544 0.329412 0.102 Uiso 1 1 calc R U . . .
C22_6 C 0.90011(19) 0.87316(18) 0.2724(7) 0.0660(19) Uani 1 1 d D U . . .
H22_6 H 0.883551 0.872565 0.222994 0.079 Uiso 1 1 calc R U . . .
C24_6 C 0.9394(2) 0.9052(2) 0.2292(9) 0.093(3) Uani 1 1 d D U . . .
C26_6 C 0.9330(4) 0.9199(4) 0.1398(12) 0.142(6) Uani 1 1 d D U . . .
H26A_6 H 0.940471 0.941059 0.141709 0.213 Uiso 1 1 calc R U . . .
H26B_6 H 0.943550 0.908788 0.088741 0.213 Uiso 1 1 calc R U . . .
H26C_6 H 0.910753 0.919767 0.128198 0.213 Uiso 1 1 calc R U . . .
C27_6 C 0.9716(3) 0.9127(4) 0.2589(19) 0.171(9) Uani 1 1 d D U . . .
H27A_6 H 0.975138 0.934757 0.251942 0.257 Uiso 1 1 calc R U . . .
H27B_6 H 0.974594 0.906813 0.325393 0.257 Uiso 1 1 calc R U . . .
H27C_6 H 0.986231 0.901472 0.218897 0.257 Uiso 1 1 calc R U . . .
C28_6 C 0.8811(3) 0.8991(2) 0.5032(9) 0.094(3) Uani 1 1 d D U . . .
H28A_6^a H 0.860756 0.890828 0.484202 0.113 Uiso 0.75 1 calc R U P O 1
H28B_6^a H 0.886090 0.891173 0.567174 0.113 Uiso 0.75 1 calc R U P O 1
H28A_6^b H 0.860452 0.899110 0.473105 0.113 Uiso 0.25 1 calc R U P P 2
H28B_6^b H 0.880641 0.885260 0.558762 0.113 Uiso 0.25 1 calc R U P P 2
O29_6^a O 0.8798(4) 0.9317(3) 0.5056(9) 0.118(4) Uani 0.75 1 d D U P Q 1
Si30_6^a Si 0.8805(3) 0.95141(17) 0.6014(5) 0.167(3) Uani 0.75 1 d D U P Q 1
C31_6^a C 0.8620(8) 0.9324(6) 0.7034(15) 0.203(8) Uani 0.75 1 d D U P Q 1
H31A_6^a H 0.863298 0.945691 0.759191 0.304 Uiso 0.75 1 calc R U P Q 1
H31B_6^a H 0.840334 0.928256 0.688583 0.304 Uiso 0.75 1 calc R U P Q 1
H31C_6^a H 0.872644 0.913015 0.716578 0.304 Uiso 0.75 1 calc R U P Q 1
C32_6^a C 0.8630(9) 0.9903(5) 0.579(2) 0.219(9) Uani 0.75 1 d D U P Q 1
H32A_6^a H 0.863415 1.002334 0.638011 0.328 Uiso 0.75 1 calc R U P Q 1
H32B_6^a H 0.874856 1.000998 0.530119 0.328 Uiso 0.75 1 calc R U P Q 1
H32C_6^a H 0.841590 0.987926 0.558048 0.328 Uiso 0.75 1 calc R U P Q 1
C33_6^a C 0.9238(5) 0.9563(7) 0.619(2) 0.220(7) Uani 0.75 1 d D U P Q 1
C34_6^a C 0.9381(10) 0.9276(9) 0.666(4) 0.288(16) Uani 0.75 1 d D U P Q 1
H34A_6^a H 0.925348 0.921418 0.720700 0.432 Uiso 0.75 1 calc R U P Q 1
H34B_6^a H 0.938916 0.910768 0.620375 0.432 Uiso 0.75 1 calc R U P Q 1
H34C_6^a H 0.958975 0.932339 0.688341 0.432 Uiso 0.75 1 calc R U P Q 1
C35_6^a C 0.9413(8) 0.9686(10) 0.532(2) 0.256(13) Uani 0.75 1 d D U P Q 1
H35A_6^a H 0.930608 0.986633 0.507221 0.384 Uiso 0.75 1 calc R U P Q 1
H35B_6^a H 0.962306 0.974307 0.551111 0.384 Uiso 0.75 1 calc R U P Q 1
H35C_6^a H 0.942247 0.952736 0.483145 0.384 Uiso 0.75 1 calc R U P Q 1
C36_6^a C 0.9265(11) 0.9823(9) 0.696(3) 0.291(15) Uani 0.75 1 d D U P Q 1
H36A_6^a H 0.915664 0.975963 0.754034 0.436 Uiso 0.75 1 calc R U P Q 1
H36B_6^a H 0.948242 0.986036 0.710725 0.436 Uiso 0.75 1 calc R U P Q 1
H36C_6^a H 0.917111 1.001195 0.671796 0.436 Uiso 0.75 1 calc R U P Q 1
O29_6^b O 0.8896(8) 0.9298(6) 0.532(3) 0.126(7) Uani 0.25 1 d D U P Q 2
Si30_6^b Si 0.8626(6) 0.9546(4) 0.5541(16) 0.143(5) Uani 0.25 1 d D U P Q 2
C31_6^b C 0.8335(15) 0.9414(15) 0.644(5) 0.192(15) Uani 0.25 1 d D U P Q 2
H31D_6^b H 0.818031 0.957473 0.653496 0.289 Uiso 0.25 1 calc R U P Q 2
H31E_6^b H 0.823351 0.922770 0.620893 0.289 Uiso 0.25 1 calc R U P Q 2
H31F_6^b H 0.843912 0.937083 0.704127 0.289 Uiso 0.25 1 calc R U P Q 2
C32_6^b C 0.8425(17) 0.9659(16) 0.440(4) 0.190(18) Uani 0.25 1 d D U P Q 2
H32D_6^b H 0.826269 0.980790 0.454213 0.285 Uiso 0.25 1 calc R U P Q 2
H32E_6^b H 0.857525 0.974964 0.396565 0.285 Uiso 0.25 1 calc R U P Q 2
H32F_6^b H 0.833356 0.947655 0.410886 0.285 Uiso 0.25 1 calc R U P Q 2
C33_6^b C 0.8838(10) 0.9899(7) 0.599(4) 0.166(8) Uani 0.25 1 d D U P Q 2
C34_6^b C 0.902(2) 0.9843(17) 0.689(5) 0.212(15) Uani 0.25 1 d D U P Q 2
H34D_6^b H 0.887834 0.976795 0.738165 0.318 Uiso 0.25 1 calc R U P Q 2
H34E_6^b H 0.917773 0.968931 0.676372 0.318 Uiso 0.25 1 calc R U P Q 2
H34F_6^b H 0.911401 1.003422 0.709352 0.318 Uiso 0.25 1 calc R U P Q 2
C35_6^b C 0.9029(15) 1.0017(11) 0.516(5) 0.174(14) Uani 0.25 1 d D U P Q 2
H35D_6^b H 0.889440 1.004712 0.460695 0.261 Uiso 0.25 1 calc R U P Q 2
H35E_6^b H 0.912547 1.021181 0.533069 0.261 Uiso 0.25 1 calc R U P Q 2
H35F_6^b H 0.918918 0.986690 0.500090 0.261 Uiso 0.25 1 calc R U P Q 2
C36_6^b C 0.8575(15) 1.0130(11) 0.622(5) 0.193(15) Uani 0.25 1 d D U P Q 2
H36D_6^b H 0.845435 1.016947 0.564764 0.290 Uiso 0.25 1 calc R U P Q 2
H36E_6^b H 0.844012 1.004281 0.671241 0.290 Uiso 0.25 1 calc R U P Q 2
H36F_6^b H 0.866431 1.032170 0.645377 0.290 Uiso 0.25 1 calc R U P Q 2
O1_7 O 0.66761(13) 0.75088(11) 0.2044(4) 0.0593(13) Uani 1 1 d . . . . .
N3_7 N 0.63069(15) 0.78788(14) 0.1910(5) 0.0656(19) Uani 1 1 d . . . . .
H3_7 H 0.645216 0.801787 0.184334 0.079 Uiso 1 1 calc R U . . .
N5_7 N 0.57619(18) 0.77992(17) 0.2005(6) 0.083(3) Uani 1 1 d . . . . .
N8_7 N 0.61399(18) 0.70705(15) 0.2369(6) 0.0701(19) Uani 1 1 d D . . . .
N10_7 N 0.56524(16) 0.72504(16) 0.2258(5) 0.0694(18) Uani 1 1 d D U . . .
N11_7 N 0.59563(18) 0.82756(19) 0.1738(8) 0.105(4) Uani 1 1 d . . . . .
H11A_7 H 0.576697 0.834829 0.173635 0.126 Uiso 1 1 calc R U . . .
H11B_7 H 0.611355 0.839973 0.165000 0.126 Uiso 1 1 calc R U . . .
C2_7 C 0.6399(2) 0.75760(16) 0.2043(6) 0.0578(19) Uani 1 1 d . . . . .
C4_7 C 0.6005(2) 0.7976(2) 0.1876(8) 0.077(3) Uani 1 1 d . . . . .
C6_7 C 0.5854(2) 0.74950(18) 0.2140(7) 0.070(2) Uani 1 1 d D . . . .
C7_7 C 0.6142(2) 0.73860(17) 0.2183(6) 0.064(2) Uani 1 1 d . . . . .
C9_7 C 0.5840(2) 0.70002(18) 0.2395(7) 0.072(2) Uani 1 1 d D U . . .
C12_7 C 0.5738(3) 0.6677(2) 0.2521(9) 0.094(3) Uani 1 1 d D U . . .
C13_7 C 0.5885(3) 0.6502(2) 0.3179(10) 0.105(4) Uani 1 1 d D U . . .
H13_7 H 0.603998 0.659447 0.356157 0.126 Uiso 1 1 calc R U . . .
C14_7 C 0.5816(3) 0.6188(2) 0.3315(13) 0.132(5) Uani 1 1 d D U . . .
H14_7 H 0.592390 0.607019 0.377361 0.158 Uiso 1 1 calc R U . . .
C15_7 C 0.5591(4) 0.6059(3) 0.2774(14) 0.157(7) Uani 1 1 d D U . . .
H15_7 H 0.553787 0.584976 0.285672 0.188 Uiso 1 1 calc R U . . .
C16_7 C 0.5437(4) 0.6236(3) 0.2094(14) 0.152(6) Uani 1 1 d D U . . .
H16_7 H 0.528103 0.614371 0.171913 0.182 Uiso 1 1 calc R U . . .
C17_7 C 0.5508(4) 0.6551(3) 0.1947(11) 0.130(5) Uani 1 1 d D U . . .
H17_7 H 0.540446 0.666949 0.148129 0.155 Uiso 1 1 calc R U . . .
C28_7^a C 0.5272(5) 0.7685(4) 0.0318(13) 0.056(5) Uani 0.5 1 d D U P R 1
H28A_7^a H 0.546821 0.774132 0.062896 0.067 Uiso 0.5 1 calc R U P R 1
H28B_7^a H 0.531601 0.753491 -0.019185 0.067 Uiso 0.5 1 calc R U P R 1
O29_7^a O 0.5124(4) 0.7950(3) -0.0065(10) 0.075(4) Uani 0.5 1 d D U P R 1
Si30_7^a Si 0.5287(2) 0.81705(15) -0.0892(6) 0.101(2) Uani 0.5 1 d D U P R 1
C31_7^a C 0.5425(10) 0.7907(7) -0.185(2) 0.158(14) Uani 0.5 1 d D U P R 1
H31A_7^a H 0.552286 0.802596 -0.235198 0.238 Uiso 0.5 1 calc R U P R 1
H31B_7^a H 0.557469 0.776217 -0.157998 0.238 Uiso 0.5 1 calc R U P R 1
H31C_7^a H 0.524925 0.779303 -0.210718 0.238 Uiso 0.5 1 calc R U P R 1
C32_7^a C 0.5606(9) 0.8404(8) -0.036(3) 0.195(17) Uani 0.5 1 d D U P R 1
H32A_7^a H 0.569975 0.853290 -0.084608 0.293 Uiso 0.5 1 calc R U P R 1
H32B_7^a H 0.552132 0.853472 0.014806 0.293 Uiso 0.5 1 calc R U P R 1
H32C_7^a H 0.576211 0.826752 -0.008682 0.293 Uiso 0.5 1 calc R U P R 1
C33_7^a C 0.4981(6) 0.8430(5) -0.1333(18) 0.125(7) Uani 0.5 1 d D U P R 1
C34_7^a C 0.4737(8) 0.8232(7) -0.180(2) 0.122(9) Uani 0.5 1 d D U P R 1
H34A_7^a H 0.464787 0.809309 -0.132512 0.183 Uiso 0.5 1 calc R U P R 1
H34B_7^a H 0.457362 0.836282 -0.205915 0.183 Uiso 0.5 1 calc R U P R 1
H34C_7^a H 0.483015 0.811217 -0.231086 0.183 Uiso 0.5 1 calc R U P R 1
C35_7^a C 0.4839(10) 0.8598(10) -0.047(3) 0.184(15) Uani 0.5 1 d D U P R 1
H35A_7^a H 0.499672 0.872578 -0.016757 0.277 Uiso 0.5 1 calc R U P R 1
H35B_7^a H 0.466768 0.872655 -0.068216 0.277 Uiso 0.5 1 calc R U P R 1
H35C_7^a H 0.476330 0.844639 -0.001185 0.277 Uiso 0.5 1 calc R U P R 1
C36_7^a C 0.5151(11) 0.8667(8) -0.195(3) 0.186(15) Uani 0.5 1 d D U P R 1
H36A_7^a H 0.530177 0.877768 -0.156363 0.280 Uiso 0.5 1 calc R U P R 1
H36B_7^a H 0.525853 0.856091 -0.246956 0.280 Uiso 0.5 1 calc R U P R 1
H36C_7^a H 0.500200 0.881156 -0.221785 0.280 Uiso 0.5 1 calc R U P R 1
C18_7^a C 0.5303(4) 0.7288(4) 0.2308(13) 0.060(4) Uani 0.5 1 d D U P R 1
H18_7^a H 0.522768 0.710917 0.268520 0.072 Uiso 0.5 1 calc R U P R 1
O19_7^a O 0.5161(3) 0.7259(3) 0.1399(9) 0.066(3) Uani 0.5 1 d D U P R 1
C20_7^a C 0.5054(4) 0.7551(4) 0.1023(11) 0.053(3) Uani 0.5 1 d D U P R 1
H20_7^a H 0.485373 0.751265 0.068996 0.064 Uiso 0.5 1 calc R U P R 1
C21_7^a C 0.4985(3) 0.7750(4) 0.1885(9) 0.045(3) Uani 0.5 1 d D U P R 1
H21_7^a H 0.507434 0.796035 0.181238 0.054 Uiso 0.5 1 calc R U P R 1
C22_7^a C 0.5133(4) 0.7576(4) 0.2739(11) 0.051(4) Uani 0.5 1 d D U P R 1
H22_7^a H 0.527680 0.770929 0.310861 0.061 Uiso 0.5 1 calc R U P R 1
O23_7^a O 0.4865(3) 0.7490(4) 0.3288(10) 0.056(3) Uani 0.5 1 d D U P R 1
C24_7^a C 0.4616(4) 0.7705(5) 0.3044(13) 0.066(4) Uani 0.5 1 d D U P R 1
O25_7^a O 0.4664(2) 0.7761(3) 0.2061(7) 0.069(3) Uani 0.5 1 d D U P R 1
C26_7^a C 0.4642(4) 0.7998(4) 0.3601(12) 0.066(4) Uani 0.5 1 d D U P R 1
H26A_7^a H 0.460790 0.795561 0.427623 0.099 Uiso 0.5 1 calc R U P R 1
H26B_7^a H 0.484744 0.808642 0.351321 0.099 Uiso 0.5 1 calc R U P R 1
H26C_7^a H 0.448557 0.814391 0.337761 0.099 Uiso 0.5 1 calc R U P R 1
C27_7^a C 0.4310(4) 0.7544(5) 0.3179(12) 0.075(5) Uani 0.5 1 d D U P R 1
H27A_7^a H 0.427631 0.750508 0.385644 0.113 Uiso 0.5 1 calc R U P R 1
H27B_7^a H 0.414344 0.767268 0.293296 0.113 Uiso 0.5 1 calc R U P R 1
H27C_7^a H 0.431258 0.734847 0.283579 0.113 Uiso 0.5 1 calc R U P R 1
C28_7^b C 0.5303(4) 0.7587(4) 0.0135(12) 0.046(4) Uani 0.5 1 d D U P R 2
H28A_7^b H 0.546518 0.769099 0.050889 0.056 Uiso 0.5 1 calc R U P R 2
H28B_7^b H 0.540390 0.745296 -0.033865 0.056 Uiso 0.5 1 calc R U P R 2
O29_7^b O 0.5115(3) 0.7808(3) -0.0333(9) 0.056(3) Uani 0.5 1 d D U P R 2
Si30_7^b Si 0.51838(12) 0.81771(11) -0.0359(4) 0.0605(10) Uani 0.5 1 d D U P R
2
C31_7^b C 0.5582(4) 0.8254(5) -0.0822(16) 0.088(6) Uani 0.5 1 d D U P R 2
H31D_7^b H 0.561886 0.847558 -0.083261 0.132 Uiso 0.5 1 calc R U P R 2
H31E_7^b H 0.573392 0.815523 -0.040977 0.132 Uiso 0.5 1 calc R U P R 2
H31F_7^b H 0.560039 0.817223 -0.146720 0.132 Uiso 0.5 1 calc R U P R 2
C32_7^b C 0.5172(4) 0.8344(4) 0.0873(12) 0.074(5) Uani 0.5 1 d D U P R 2
H32D_7^b H 0.521348 0.856407 0.084176 0.112 Uiso 0.5 1 calc R U P R 2
H32E_7^b H 0.496719 0.830982 0.114941 0.112 Uiso 0.5 1 calc R U P R 2
H32F_7^b H 0.532826 0.824413 0.126827 0.112 Uiso 0.5 1 calc R U P R 2
C33_7^b C 0.4867(4) 0.8342(4) -0.1109(12) 0.071(4) Uani 0.5 1 d D U P R 2
C34_7^b C 0.4908(7) 0.8221(7) -0.2129(15) 0.105(8) Uani 0.5 1 d D U P R 2
H34D_7^b H 0.511232 0.827951 -0.236737 0.157 Uiso 0.5 1 calc R U P R 2
H34E_7^b H 0.489029 0.799694 -0.213024 0.157 Uiso 0.5 1 calc R U P R 2
H34F_7^b H 0.474863 0.830855 -0.253914 0.157 Uiso 0.5 1 calc R U P R 2
C35_7^b C 0.4552(4) 0.8249(5) -0.0753(18) 0.096(6) Uani 0.5 1 d D U P R 2
H35D_7^b H 0.452341 0.832477 -0.010474 0.144 Uiso 0.5 1 calc R U P R 2
H35E_7^b H 0.439333 0.833683 -0.116688 0.144 Uiso 0.5 1 calc R U P R 2
H35F_7^b H 0.453499 0.802523 -0.075798 0.144 Uiso 0.5 1 calc R U P R 2
C36_7^b C 0.4899(7) 0.8695(4) -0.120(2) 0.102(7) Uani 0.5 1 d D U P R 2
H36D_7^b H 0.510544 0.874672 -0.142684 0.153 Uiso 0.5 1 calc R U P R 2
H36E_7^b H 0.474395 0.877291 -0.164161 0.153 Uiso 0.5 1 calc R U P R 2
H36F_7^b H 0.486645 0.878943 -0.057154 0.153 Uiso 0.5 1 calc R U P R 2
C18_7^b C 0.5336(4) 0.7198(5) 0.2108(13) 0.060(4) Uani 0.5 1 d D U P R 2
H18A_7^b H 0.526591 0.701972 0.249604 0.072 Uiso 0.5 1 calc R U P R 2
O19_7^b O 0.5276(3) 0.7144(3) 0.1152(8) 0.053(2) Uani 0.5 1 d D U P R 2
C20_7^b C 0.5102(3) 0.7400(4) 0.0777(9) 0.049(3) Uani 0.5 1 d D U P R 2
H20A_7^b H 0.492901 0.731546 0.038898 0.058 Uiso 0.5 1 calc R U P R 2
C21_7^b C 0.4964(3) 0.7565(4) 0.1624(10) 0.046(3) Uani 0.5 1 d D U P R 2
H21A_7^b H 0.494209 0.779043 0.151372 0.055 Uiso 0.5 1 calc R U P R 2
C22_7^b C 0.5172(4) 0.7493(5) 0.2447(11) 0.054(4) Uani 0.5 1 d D U P R 2
H22A_7^b H 0.532104 0.766202 0.258406 0.065 Uiso 0.5 1 calc R U P R 2
O23_7^b O 0.4984(3) 0.7422(4) 0.3238(10) 0.055(3) Uani 0.5 1 d D U P R 2
C24_7^b C 0.4664(3) 0.7434(4) 0.2907(10) 0.064(3) Uani 0.5 1 d D U P R 2
O25_7^b O 0.4681(2) 0.7425(4) 0.1901(7) 0.071(3) Uani 0.5 1 d D U P R 2
C26_7^b C 0.4534(6) 0.7743(6) 0.321(2) 0.094(8) Uani 0.5 1 d D U P R 2
H26D_7^b H 0.452146 0.775112 0.390512 0.141 Uiso 0.5 1 calc R U P R 2
H26E_7^b H 0.466890 0.790720 0.298319 0.141 Uiso 0.5 1 calc R U P R 2
H26F_7^b H 0.432732 0.776901 0.294084 0.141 Uiso 0.5 1 calc R U P R 2
C27_7^b C 0.4495(5) 0.7171(6) 0.3235(13) 0.109(8) Uani 0.5 1 d D U P R 2
H27D_7^b H 0.448233 0.717529 0.392912 0.164 Uiso 0.5 1 calc R U P R 2
H27E_7^b H 0.428695 0.717420 0.296561 0.164 Uiso 0.5 1 calc R U P R 2
H27F_7^b H 0.460161 0.698387 0.303295 0.164 Uiso 0.5 1 calc R U P R 2
O1_8 O 0.66513(10) 0.78928(10) 0.4026(4) 0.0497(11) Uani 1 1 d . . . . .
O19_8 O 0.53516(13) 0.74679(18) 0.6140(4) 0.0830(19) Uani 1 1 d D U . . .
O23_8 O 0.51183(12) 0.69598(15) 0.4925(6) 0.0814(19) Uani 1 1 d D U . . .
O25_8 O 0.52822(16) 0.6733(2) 0.6268(8) 0.143(4) Uani 1 1 d D U . . .
N3_8 N 0.65625(12) 0.73952(13) 0.4435(5) 0.0502(14) Uani 1 1 d . . . . .
H3_8 H 0.676019 0.735666 0.435884 0.060 Uiso 1 1 calc R U . . .
N5_8 N 0.60737(14) 0.71900(15) 0.4882(6) 0.068(2) Uani 1 1 d . . . . .
N8_8 N 0.59615(13) 0.79841(14) 0.4326(5) 0.0568(15) Uani 1 1 d D . . . .
N10_8 N 0.56761(12) 0.75824(16) 0.4824(5) 0.0597(17) Uani 1 1 d D U . . .
N11_8 N 0.65017(15) 0.68796(16) 0.4845(7) 0.077(2) Uani 1 1 d . . . . .
H11A_8 H 0.638825 0.672468 0.503836 0.093 Uiso 1 1 calc R U . . .
H11B_8 H 0.669986 0.685353 0.473629 0.093 Uiso 1 1 calc R U . . .
C2_8 C 0.64609(15) 0.76917(15) 0.4269(5) 0.0463(15) Uani 1 1 d . . . . .
C4_8 C 0.63728(17) 0.71552(18) 0.4715(7) 0.061(2) Uani 1 1 d . . . . .
C6_8 C 0.59753(16) 0.74759(18) 0.4719(6) 0.0587(19) Uani 1 1 d D . . . .
C7_8 C 0.61442(15) 0.77274(16) 0.4413(5) 0.0500(16) Uani 1 1 d . . . . .
C9_8 C 0.56849(16) 0.78934(18) 0.4584(6) 0.0591(19) Uani 1 1 d D U . . .
C12_8 C 0.54212(18) 0.8110(2) 0.4585(9) 0.094(4) Uani 1 1 d D U . . .
C13_8 C 0.5401(2) 0.8311(3) 0.3835(10) 0.130(6) Uani 1 1 d D U . . .
H13_8 H 0.554461 0.829464 0.332939 0.156 Uiso 1 1 calc R U . . .
C14_8 C 0.5181(3) 0.8533(4) 0.3793(14) 0.197(10) Uani 1 1 d D U . . .
H14_8 H 0.516535 0.866478 0.325861 0.236 Uiso 1 1 calc R U . . .
C15_8 C 0.4979(4) 0.8561(4) 0.4568(16) 0.210(10) Uani 1 1 d D U . . .
H15_8 H 0.482843 0.871950 0.456769 0.252 Uiso 1 1 calc R U . . .
C16_8 C 0.4995(3) 0.8365(4) 0.5325(14) 0.160(8) Uani 1 1 d D U . . .
H16_8 H 0.485422 0.838478 0.583698 0.192 Uiso 1 1 calc R U . . .
C17_8 C 0.5221(2) 0.8134(3) 0.5344(10) 0.109(4) Uani 1 1 d D U . . .
H17_8 H 0.523498 0.799747 0.586668 0.131 Uiso 1 1 calc R U . . .
C18_8 C 0.54011(15) 0.74173(19) 0.5166(6) 0.0624(19) Uani 1 1 d D U . . .
H18_8 H 0.521687 0.749174 0.480609 0.075 Uiso 1 1 calc R U . . .
C20_8 C 0.5494(2) 0.7229(3) 0.6681(8) 0.119(4) Uani 1 1 d D U . . .
H20_8 H 0.535762 0.717659 0.723028 0.143 Uiso 1 1 calc R U . . .
C21_8 C 0.5516(2) 0.6951(3) 0.6028(10) 0.119(4) Uani 1 1 d D U . . .
H21_8 H 0.572657 0.685835 0.603515 0.143 Uiso 1 1 calc R U . . .
C22_8 C 0.54276(17) 0.7072(2) 0.5036(8) 0.084(3) Uani 1 1 d D U . . .
H22_8 H 0.557197 0.700847 0.451905 0.100 Uiso 1 1 calc R U . . .
C24_8 C 0.5107(2) 0.6676(2) 0.5449(10) 0.110(4) Uani 1 1 d D U . . .
C26_8 C 0.4773(2) 0.6623(3) 0.5719(11) 0.100(4) Uani 1 1 d D U . . .
H26A_8 H 0.465167 0.658293 0.514515 0.149 Uiso 1 1 calc R U . . .
H26B_8 H 0.475894 0.644619 0.614574 0.149 Uiso 1 1 calc R U . . .
H26C_8 H 0.469224 0.680499 0.603990 0.149 Uiso 1 1 calc R U . . .
C27_8 C 0.5242(3) 0.6422(3) 0.4868(17) 0.168(7) Uani 1 1 d D U . . .
H27A_8 H 0.511434 0.638848 0.430385 0.252 Uiso 1 1 calc R U . . .
H27B_8 H 0.545168 0.647789 0.467215 0.252 Uiso 1 1 calc R U . . .
H27C_8 H 0.524903 0.623411 0.524678 0.252 Uiso 1 1 calc R U . . .
C28_8 C 0.5806(3) 0.7322(4) 0.7053(9) 0.136(5) Uani 1 1 d D U . . .
H28A_8^a H 0.596609 0.723022 0.663984 0.163 Uiso 0.5 1 calc R U P S 1
H28B_8^a H 0.582491 0.754752 0.699513 0.163 Uiso 0.5 1 calc R U P S 1
H28A_8^b H 0.578672 0.747276 0.757528 0.163 Uiso 0.5 1 calc R U P T 2
H28B_8^b H 0.593513 0.741169 0.654309 0.163 Uiso 0.5 1 calc R U P T 2
O29_8^a O 0.5871(3) 0.7242(3) 0.7983(9) 0.076(3) Uani 0.5 1 d D U P U 1
Si30_8^a Si 0.62101(11) 0.72876(11) 0.8515(4) 0.0664(11) Uani 0.5 1 d D U P U 1
C31_8^a C 0.6202(4) 0.7621(4) 0.9296(13) 0.077(4) Uani 0.5 1 d D U P U 1
H31A_8^a H 0.640288 0.764437 0.960339 0.115 Uiso 0.5 1 calc R U P U 1
H31B_8^a H 0.615525 0.780435 0.892262 0.115 Uiso 0.5 1 calc R U P U 1
H31C_8^a H 0.604210 0.759211 0.978045 0.115 Uiso 0.5 1 calc R U P U 1
C32_8^a C 0.6491(9) 0.7299(11) 0.748(3) 0.151(16) Uani 0.5 1 d D U P U 1
H32A_8^a H 0.670099 0.732559 0.771766 0.227 Uiso 0.5 1 calc R U P U 1
H32B_8^a H 0.647716 0.710670 0.712159 0.227 Uiso 0.5 1 calc R U P U 1
H32C_8^a H 0.643796 0.747053 0.705959 0.227 Uiso 0.5 1 calc R U P U 1
C33_8^a C 0.6257(5) 0.6915(4) 0.9200(15) 0.089(5) Uani 0.5 1 d D U P U 1
C34_8^a C 0.5972(5) 0.6902(5) 0.9832(15) 0.078(5) Uani 0.5 1 d D U P U 1
H34A_8^a H 0.597743 0.707291 1.028349 0.117 Uiso 0.5 1 calc R U P U 1
H34B_8^a H 0.578646 0.691822 0.943809 0.117 Uiso 0.5 1 calc R U P U 1
H34C_8^a H 0.596906 0.670808 1.017969 0.117 Uiso 0.5 1 calc R U P U 1
C35_8^a C 0.6271(8) 0.6657(6) 0.8468(19) 0.130(9) Uani 0.5 1 d D U P U 1
H35A_8^a H 0.645889 0.667811 0.808683 0.195 Uiso 0.5 1 calc R U P U 1
H35B_8^a H 0.627266 0.645889 0.879385 0.195 Uiso 0.5 1 calc R U P U 1
H35C_8^a H 0.609006 0.666903 0.805225 0.195 Uiso 0.5 1 calc R U P U 1
C36_8^a C 0.6553(6) 0.6954(8) 0.981(2) 0.095(8) Uani 0.5 1 d D U P U 1
H36A_8^a H 0.673412 0.696145 0.939203 0.142 Uiso 0.5 1 calc R U P U 1
H36B_8^a H 0.653986 0.714486 1.017268 0.142 Uiso 0.5 1 calc R U P U 1
H36C_8^a H 0.657301 0.678067 1.024652 0.142 Uiso 0.5 1 calc R U P U 1
Si30_8^b Si 0.62751(11) 0.69917(13) 0.7991(3) 0.0676(12) Uani 0.5 1 d D U P U 2
O29_8^b O 0.5947(3) 0.7012(3) 0.7420(9) 0.073(3) Uani 0.5 1 d D U P U 2
C31_8^b C 0.6522(6) 0.7326(7) 0.764(3) 0.128(12) Uani 0.5 1 d D U P U 2
H31D_8^b H 0.671905 0.731580 0.798107 0.192 Uiso 0.5 1 calc R U P U 2
H31E_8^b H 0.655957 0.732062 0.695699 0.192 Uiso 0.5 1 calc R U P U 2
H31F_8^b H 0.641594 0.751727 0.780730 0.192 Uiso 0.5 1 calc R U P U 2
C32_8^b C 0.6451(7) 0.6618(5) 0.7687(19) 0.117(9) Uani 0.5 1 d D U P U 2
H32D_8^b H 0.664906 0.659705 0.801710 0.175 Uiso 0.5 1 calc R U P U 2
H32E_8^b H 0.631279 0.645222 0.788371 0.175 Uiso 0.5 1 calc R U P U 2
H32F_8^b H 0.648481 0.660683 0.700053 0.175 Uiso 0.5 1 calc R U P U 2
C33_8^b C 0.6174(6) 0.7004(7) 0.9281(13) 0.123(7) Uani 0.5 1 d D U P U 2
C34_8^b C 0.5981(9) 0.7276(9) 0.951(3) 0.186(14) Uani 0.5 1 d D U P U 2
H34D_8^b H 0.579473 0.727421 0.911618 0.279 Uiso 0.5 1 calc R U P U 2
H34E_8^b H 0.592134 0.726883 1.018280 0.279 Uiso 0.5 1 calc R U P U 2
H34F_8^b H 0.609824 0.746327 0.938884 0.279 Uiso 0.5 1 calc R U P U 2
C35_8^b C 0.6000(8) 0.6696(8) 0.946(3) 0.165(11) Uani 0.5 1 d D U P U 2
H35D_8^b H 0.613499 0.652338 0.929859 0.248 Uiso 0.5 1 calc R U P U 2
H35E_8^b H 0.594016 0.668201 1.012847 0.248 Uiso 0.5 1 calc R U P U 2
H35F_8^b H 0.581446 0.668811 0.906087 0.248 Uiso 0.5 1 calc R U P U 2
C36_8^b C 0.6467(8) 0.7009(12) 0.991(3) 0.151(15) Uani 0.5 1 d D U P U 2
H36D_8^b H 0.659611 0.683070 0.976329 0.226 Uiso 0.5 1 calc R U P U 2
H36E_8^b H 0.658424 0.719688 0.978732 0.226 Uiso 0.5 1 calc R U P U 2
H36F_8^b H 0.640734 0.700244 1.058128 0.226 Uiso 0.5 1 calc R U P U 2
P41_11 P 0.44696(14) 0.89755(13) 0.1989(7) 0.108(2) Uani 0.5 1 d . U P . .
F42_11 F 0.4521(6) 0.9321(3) 0.188(2) 0.191(9) Uani 0.5 1 d . U P . .
F43_11 F 0.4773(4) 0.8907(5) 0.155(3) 0.204(9) Uani 0.5 1 d . U P . .
F44_11 F 0.4449(5) 0.8620(3) 0.201(2) 0.162(8) Uani 0.5 1 d . U P . .
F45_11 F 0.4650(8) 0.8972(6) 0.290(3) 0.230(11) Uani 0.5 1 d . U P . .
F46_11 F 0.4155(5) 0.9002(6) 0.2434(19) 0.201(11) Uani 0.5 1 d . U P . .
F47_11 F 0.4321(6) 0.8990(7) 0.104(2) 0.191(8) Uani 0.5 1 d . U P . .
P41_12 P 0.9627(3) 1.0260(2) 0.2215(16) 0.236(8) Uani 0.5 1 d D U P . .
F42_12 F 0.9773(8) 1.0416(9) 0.132(2) 0.355(19) Uani 0.5 1 d D U P . .
F43_12 F 0.9288(6) 1.0322(9) 0.188(4) 0.39(2) Uani 0.5 1 d D U P . .
F44_12 F 0.9651(8) 1.0564(6) 0.278(3) 0.37(2) Uani 0.5 1 d D U P . .
F45_12 F 0.9944(6) 1.0186(8) 0.272(3) 0.322(16) Uani 0.5 1 d D U P . .
F46_12 F 0.9599(10) 0.9930(5) 0.182(4) 0.38(2) Uani 0.5 1 d D U P . .
F47_12 F 0.9478(9) 1.0107(10) 0.320(3) 0.37(2) Uani 0.5 1 d D U P . .
N41_21^a N 0.7406(7) 0.7603(7) -0.280(2) 0.155(11) Uani 0.5 1 d D U P V 1
C42_21^a C 0.7286(6) 0.7763(5) -0.3358(17) 0.105(7) Uani 0.5 1 d D U P V 1
C43_21^a C 0.7209(6) 0.7934(6) -0.4242(18) 0.099(8) Uani 0.5 1 d D U P V 1
N41_22 N 0.8833(3) 0.6953(3) 0.0593(9) 0.122(4) Uani 1 1 d D U . . .
C42_22^a C 0.9038(8) 0.6893(6) 0.011(2) 0.127(10) Uani 0.5 1 d D U P W 1
C43_22^a C 0.9316(10) 0.6870(12) -0.049(3) 0.21(2) Uani 0.5 1 d D U P W 1
C42_22^b C 0.8774(5) 0.6785(6) -0.0073(17) 0.097(6) Uani 0.5 1 d D U P W 2
C43_22^b C 0.8750(9) 0.6554(12) -0.085(3) 0.187(18) Uani 0.5 1 d D U P W 2
N41_23 N 0.88328(19) 0.6955(2) 0.5089(7) 0.085(2) Uani 1 1 d D U . . .
C42_23^b C 0.8964(10) 0.6774(9) 0.550(3) 0.106(11) Uani 0.5 1 d D U P X 2
C43_23^b C 0.9135(7) 0.6529(9) 0.594(4) 0.167(16) Uani 0.5 1 d D U P X 2
C42_23^a C 0.8978(8) 0.6723(6) 0.507(2) 0.081(7) Uani 0.5 1 d D U P X 1
C43_23^a C 0.9155(5) 0.6438(5) 0.506(3) 0.098(8) Uani 0.5 1 d D U P X 1
N41_24^a N 0.6939(10) 0.8119(7) -0.101(3) 0.183(15) Uani 0.5 1 d D U P Y 1
C42_24^a C 0.7053(6) 0.7924(6) -0.061(2) 0.106(7) Uani 0.5 1 d D U P Y 1
C43_24^a C 0.7159(8) 0.7662(6) -0.009(2) 0.104(7) Uani 0.5 1 d D U P Y 1
N41_25^a N 0.7803(2) 0.9439(2) -0.0597(9) 0.106(3) Uani 1 1 d D U . Z 1
C42_25^a C 0.7909(2) 0.9619(2) -0.1030(7) 0.075(2) Uani 1 1 d D U . Z 1
C43_25^a C 0.8095(4) 0.9852(2) -0.1523(9) 0.107(4) Uani 1 1 d D U . Z 1
N41_26^a N 0.4467(10) 0.9418(8) -0.084(3) 0.26(3) Uani 0.5 1 d D U P A 1
C42_26^a C 0.4689(10) 0.9564(11) -0.078(4) 0.22(2) Uani 0.5 1 d D U P A 1
C43_26^a C 0.4869(8) 0.9835(9) -0.047(3) 0.196(18) Uani 0.5 1 d D U P A 1
N41_28^a N 0.6393(11) 0.8534(8) -0.158(3) 0.149(14) Uani 0.5 1 d D U P B 1
C42_28^a C 0.6303(11) 0.8340(9) -0.216(3) 0.159(13) Uani 0.5 1 d D U P B 1
C43_28^a C 0.6202(11) 0.8210(9) -0.304(3) 0.152(15) Uani 0.5 1 d D U P B 1
N41_29^b N 0.6087(3) 0.6367(3) 0.5633(14) 0.159(7) Uani 1 1 d D U . C 2
C42_29^b C 0.5967(5) 0.6204(5) 0.6121(19) 0.188(10) Uani 1 1 d D U . C 2
C43_29^b C 0.5777(9) 0.6054(10) 0.684(3) 0.31(2) Uani 1 1 d D U . C 2
N41_30^a N 0.8302(4) 0.9538(4) 0.315(2) 0.179(10) Uani 0.75 1 d D U P D 1
C42_30^a C 0.8520(5) 0.9688(5) 0.300(2) 0.156(10) Uani 0.75 1 d D U P D 1
C43_30^a C 0.8789(8) 0.9906(10) 0.297(3) 0.241(19) Uani 0.75 1 d D U P D 1
N41_31 N 0.9471(6) 0.5872(9) 0.367(2) 0.170(14) Uani 0.5 1 d D U P . .
C42_31 C 0.9427(6) 0.5731(8) 0.436(2) 0.119(9) Uani 0.5 1 d D U P . .
C43_31 C 0.9388(8) 0.5580(8) 0.530(2) 0.137(11) Uani 0.5 1 d D U P . .
N41_32^b N 0.7278(16) 0.7774(16) -0.161(4) 0.16(2) Uiso 0.25 1 d D U P E 2
C42_32^b C 0.7186(11) 0.7722(11) -0.086(3) 0.086(11) Uiso 0.25 1 d D U P E 2
C43_32^b C 0.7001(13) 0.7742(13) -0.001(3) 0.090(15) Uiso 0.25 1 d D U P E 2
N41_33^b N 0.6297(14) 0.8734(13) -0.155(4) 0.127(18) Uiso 0.25 1 d D U P F 2
C42_33^b C 0.645(2) 0.8555(19) -0.124(7) 0.14(3) Uiso 0.25 1 d D U P F 2
C43_33^b C 0.6657(15) 0.8298(14) -0.107(5) 0.13(2) Uiso 0.25 1 d D U P F 2
N41_34^b N 0.5807(12) 0.8509(12) -0.375(4) 0.137(17) Uiso 0.25 1 d D U P G 2
C42_34^b C 0.5987(13) 0.8344(13) -0.342(5) 0.117(17) Uiso 0.25 1 d D U P G 2
C43_34^b C 0.6241(11) 0.8125(11) -0.337(4) 0.080(12) Uiso 0.25 1 d D U P G 2
N41_35^c N 0.6538(13) 0.8074(17) -0.350(6) 0.18(2) Uiso 0.25 1 d D U P H 3
C42_35^c C 0.6786(12) 0.8013(15) -0.374(5) 0.13(2) Uiso 0.25 1 d D U P H 3
C43_35^c C 0.7079(10) 0.7883(11) -0.399(3) 0.072(12) Uiso 0.25 1 d D U P H 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1_1 2.739(5) . ?
K1 O1_6 2.741(5) . ?
K1 O1_5 2.751(5) . ?
K1 O1_4 2.759(5) . ?
K1 O1_7 2.768(5) . ?
K1 O1_3 2.776(5) . ?
K1 O1_2 2.787(5) . ?
K1 O1_8 2.799(5) . ?
O1_1 C2_1 1.247(8) . ?
O19_1 C18_1 1.392(12) . ?
O19_1 C20_1 1.466(12) . ?
O23_1 C22_1 1.397(12) . ?
O23_1 C24_1 1.427(14) . ?
O25_1 C24_1 1.391(16) . ?
O25_1 C21_1 1.449(13) . ?
N3_1 C4_1 1.364(9) . ?
N3_1 C2_1 1.390(9) . ?
N3_1 H3_1 0.8800 . ?
N5_1 C4_1 1.353(9) . ?
N5_1 C6_1 1.362(10) . ?
N8_1 C9_1 1.329(10) . ?
N8_1 C7_1 1.384(9) . ?
N10_1 C6_1 1.389(9) . ?
N10_1 C9_1 1.393(9) . ?
N10_1 C18_1 1.444(9) . ?
N11_1 C4_1 1.330(10) . ?
N11_1 H11A_1 0.8800 . ?
N11_1 H11B_1 0.8800 . ?
C2_1 C7_1 1.435(10) . ?
C6_1 C7_1 1.353(10) . ?
C9_1 C12_1 1.482(10) . ?
C12_1 C17_1 1.378(11) . ?
C12_1 C13_1 1.389(12) . ?
C13_1 C14_1 1.384(13) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.375(15) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.366(15) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.423(12) . ?
C16_1 H16_1 0.9500 . ?
C17_1 H17_1 0.9500 . ?
C18_1 C22_1 1.544(13) . ?
C18_1 H18_1 1.0000 . ?
C20_1 C21_1 1.491(16) . ?
C20_1 C28_1 1.531(17) . ?
C20_1 H20_1 1.0000 . ?
C21_1 C22_1 1.506(14) . ?
C21_1 H21_1 1.0000 . ?
C22_1 H22_1 1.0000 . ?
C24_1 C27_1 1.495(16) . ?
C24_1 C26_1 1.529(19) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 O29_1^b 1.319(19) . ?
C28_1 O29_1^a 1.503(17) . ?
C28_1 H28A_1^a 0.9900 . ?
C28_1 H28B_1^a 0.9900 . ?
C28_1 H28A_1^b 0.9900 . ?
C28_1 H28B_1^b 0.9900 . ?
O29_1^a Si30_1^a 1.651(13) . ?
Si30_1^a C31_1^a 1.873(11) . ?
Si30_1^a C32_1^a 1.873(12) . ?
Si30_1^a C33_1^a 1.898(12) . ?
C31_1^a H31A_1^a 0.9800 . ?
C31_1^a H31B_1^a 0.9800 . ?
C31_1^a H31C_1^a 0.9800 . ?
C32_1^a H32A_1^a 0.9800 . ?
C32_1^a H32B_1^a 0.9800 . ?
C32_1^a H32C_1^a 0.9800 . ?
C33_1^a C36_1^a 1.50(2) . ?
C33_1^a C34_1^a 1.56(2) . ?
C33_1^a C35_1^a 1.59(2) . ?
C34_1^a H34A_1^a 0.9800 . ?
C34_1^a H34B_1^a 0.9800 . ?
C34_1^a H34C_1^a 0.9800 . ?
C35_1^a H35A_1^a 0.9800 . ?
C35_1^a H35B_1^a 0.9800 . ?
C35_1^a H35C_1^a 0.9800 . ?
C36_1^a H36A_1^a 0.9800 . ?
C36_1^a H36B_1^a 0.9800 . ?
C36_1^a H36C_1^a 0.9800 . ?
O29_1^b Si30_1^b 1.634(18) . ?
Si30_1^b C31_1^b 1.865(12) . ?
Si30_1^b C33_1^b 1.876(12) . ?
Si30_1^b C32_1^b 1.894(12) . ?
C31_1^b H31D_1^b 0.9800 . ?
C31_1^b H31E_1^b 0.9800 . ?
C31_1^b H31F_1^b 0.9800 . ?
C32_1^b H32D_1^b 0.9800 . ?
C32_1^b H32E_1^b 0.9800 . ?
C32_1^b H32F_1^b 0.9800 . ?
C33_1^b C36_1^b 1.49(2) . ?
C33_1^b C35_1^b 1.52(2) . ?
C33_1^b C34_1^b 1.61(2) . ?
C34_1^b H34D_1^b 0.9800 . ?
C34_1^b H34E_1^b 0.9800 . ?
C34_1^b H34F_1^b 0.9800 . ?
C35_1^b H35D_1^b 0.9800 . ?
C35_1^b H35E_1^b 0.9800 . ?
C35_1^b H35F_1^b 0.9800 . ?
C36_1^b H36D_1^b 0.9800 . ?
C36_1^b H36E_1^b 0.9800 . ?
C36_1^b H36F_1^b 0.9800 . ?
O1_2 C2_2 1.261(9) . ?
O19_2 C18_2 1.413(8) . ?
O19_2 C20_2 1.451(10) . ?
O23_2 C22_2 1.416(9) . ?
O23_2 C24_2 1.451(11) . ?
N3_2 C4_2 1.384(9) . ?
N3_2 C2_2 1.390(8) . ?
N3_2 H3_2 0.8800 . ?
N5_2 C4_2 1.331(9) . ?
N5_2 C6_2 1.357(8) . ?
N8_2 C9_2 1.300(10) . ?
N8_2 C7_2 1.400(8) . ?
N10_2 C6_2 1.381(9) . ?
N10_2 C9_2 1.413(9) . ?
N10_2 C18_2 1.472(9) . ?
N11_2 C4_2 1.337(9) . ?
N11_2 H11A_2 0.8800 . ?
N11_2 H11B_2 0.8800 . ?
C2_2 C7_2 1.398(10) . ?
C6_2 C7_2 1.373(10) . ?
C9_2 C12_2 1.469(9) . ?
C12_2 C17_2 1.374(12) . ?
C12_2 C13_2 1.388(12) . ?
C13_2 C14_2 1.383(11) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.371(16) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.355(16) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.418(11) . ?
C16_2 H16_2 0.9500 . ?
C17_2 H17_2 0.9500 . ?
C18_2 C22_2 1.536(10) . ?
C18_2 H18_2 1.0000 . ?
C20_2 C28_2 1.490(10) . ?
C20_2 C21_2 1.525(10) . ?
C20_2 H20_2 1.0000 . ?
C21_2 O25_2^a 1.390(12) . ?
C21_2 O25_2^b 1.500(15) . ?
C21_2 C22_2 1.520(9) . ?
C21_2 H21_2^a 1.0000 . ?
C22_2 H22_2 1.0000 . ?
C24_2 O25_2^b 1.311(13) . ?
C24_2 C26_2^a 1.449(17) . ?
C24_2 O25_2^a 1.503(13) . ?
C24_2 C27_2^b 1.518(17) . ?
C24_2 C26_2^b 1.525(17) . ?
C24_2 C27_2^a 1.583(19) . ?
C26_2^a H26A_2^a 0.9800 . ?
C26_2^a H26B_2^a 0.9800 . ?
C26_2^a H26C_2^a 0.9800 . ?
C27_2^a H27A_2^a 0.9800 . ?
C27_2^a H27B_2^a 0.9800 . ?
C27_2^a H27C_2^a 0.9800 . ?
C26_2^b H26D_2^b 0.9800 . ?
C26_2^b H26E_2^b 0.9800 . ?
C26_2^b H26F_2^b 0.9800 . ?
C27_2^b H27D_2^b 0.9800 . ?
C27_2^b H27E_2^b 0.9800 . ?
C27_2^b H27F_2^b 0.9800 . ?
C28_2 O29_2^a 1.41(2) . ?
C28_2 O29_2^b 1.413(13) . ?
C28_2 H28A_2^a 0.9900 . ?
C28_2 H28B_2^a 0.9900 . ?
C28_2 H28A_2^b 0.9900 . ?
C28_2 H28B_2^b 0.9900 . ?
O29_2^a Si30_2^a 1.64(2) . ?
Si30_2^a C33_2^a 1.87(2) . ?
Si30_2^a C31_2^a 1.88(2) . ?
Si30_2^a C32_2^a 1.89(2) . ?
C31_2^a H31A_2^a 0.9800 . ?
C31_2^a H31B_2^a 0.9800 . ?
C31_2^a H31C_2^a 0.9800 . ?
C32_2^a H32A_2^a 0.9800 . ?
C32_2^a H32B_2^a 0.9800 . ?
C32_2^a H32C_2^a 0.9800 . ?
C33_2^a C35_2^a 1.55(3) . ?
C33_2^a C36_2^a 1.55(3) . ?
C33_2^a C34_2^a 1.55(2) . ?
C34_2^a H34A_2^a 0.9800 . ?
C34_2^a H34B_2^a 0.9800 . ?
C34_2^a H34C_2^a 0.9800 . ?
C35_2^a H35A_2^a 0.9800 . ?
C35_2^a H35B_2^a 0.9800 . ?
C35_2^a H35C_2^a 0.9800 . ?
C36_2^a H36A_2^a 0.9800 . ?
C36_2^a H36B_2^a 0.9800 . ?
C36_2^a H36C_2^a 0.9800 . ?
O29_2^b Si30_2^b 1.643(13) . ?
Si30_2^b C33_2^b 1.854(13) . ?
Si30_2^b C32_2^b 1.870(13) . ?
Si30_2^b C31_2^b 1.890(11) . ?
C31_2^b H31D_2^b 0.9800 . ?
C31_2^b H31E_2^b 0.9800 . ?
C31_2^b H31F_2^b 0.9800 . ?
C32_2^b H32D_2^b 0.9800 . ?
C32_2^b H32E_2^b 0.9800 . ?
C32_2^b H32F_2^b 0.9800 . ?
C33_2^b C35_2^b 1.541(17) . ?
C33_2^b C34_2^b 1.545(14) . ?
C33_2^b C36_2^b 1.562(17) . ?
C34_2^b H34D_2^b 0.9800 . ?
C34_2^b H34E_2^b 0.9800 . ?
C34_2^b H34F_2^b 0.9800 . ?
C35_2^b H35D_2^b 0.9800 . ?
C35_2^b H35E_2^b 0.9800 . ?
C35_2^b H35F_2^b 0.9800 . ?
C36_2^b H36D_2^b 0.9800 . ?
C36_2^b H36E_2^b 0.9800 . ?
C36_2^b H36F_2^b 0.9800 . ?
Si30_3 O29_3 1.640(9) . ?
Si30_3 C33_3 1.820(14) . ?
Si30_3 C31_3 1.840(15) . ?
Si30_3 C32_3 1.889(11) . ?
O1_3 C2_3 1.260(8) . ?
O19_3 C18_3 1.425(10) . ?
O19_3 C20_3 1.454(10) . ?
O23_3 C22_3 1.415(10) . ?
O23_3 C24_3 1.443(11) . ?
O25_3 C24_3 1.401(13) . ?
O25_3 C21_3 1.414(9) . ?
O29_3 C28_3 1.439(11) . ?
N3_3 C4_3 1.380(9) . ?
N3_3 C2_3 1.399(11) . ?
N3_3 H3_3 0.8800 . ?
N5_3 C4_3 1.326(10) . ?
N5_3 C6_3 1.358(11) . ?
N8_3 C9_3 1.321(9) . ?
N8_3 C7_3 1.371(12) . ?
N10_3 C6_3 1.375(11) . ?
N10_3 C9_3 1.395(11) . ?
N10_3 C18_3 1.467(8) . ?
N11_3 C4_3 1.332(11) . ?
N11_3 H11A_3 0.8800 . ?
N11_3 H11B_3 0.8800 . ?
C2_3 C7_3 1.399(11) . ?
C6_3 C7_3 1.360(10) . ?
C9_3 C12_3 1.485(11) . ?
C12_3 C13_3 1.379(12) . ?
C12_3 C17_3 1.393(10) . ?
C13_3 C14_3 1.381(13) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.380(13) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.357(14) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.406(13) . ?
C16_3 H16_3 0.9500 . ?
C17_3 H17_3 0.9500 . ?
C18_3 C22_3 1.532(11) . ?
C18_3 H18_3 1.0000 . ?
C20_3 C28_3 1.486(13) . ?
C20_3 C21_3 1.514(12) . ?
C20_3 H20_3 1.0000 . ?
C21_3 C22_3 1.553(12) . ?
C21_3 H21_3 1.0000 . ?
C22_3 H22_3 1.0000 . ?
C24_3 C27_3 1.496(14) . ?
C24_3 C26_3 1.545(13) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C28_3 H28A_3 0.9900 . ?
C28_3 H28B_3 0.9900 . ?
C31_3 H31A_3 0.9800 . ?
C31_3 H31B_3 0.9800 . ?
C31_3 H31C_3 0.9800 . ?
C32_3 H32A_3 0.9800 . ?
C32_3 H32B_3 0.9800 . ?
C32_3 H32C_3 0.9800 . ?
C33_3 C35_3 1.514(14) . ?
C33_3 C36_3 1.543(16) . ?
C33_3 C34_3 1.582(17) . ?
C34_3 H34A_3 0.9800 . ?
C34_3 H34B_3 0.9800 . ?
C34_3 H34C_3 0.9800 . ?
C35_3 H35A_3 0.9800 . ?
C35_3 H35B_3 0.9800 . ?
C35_3 H35C_3 0.9800 . ?
C36_3 H36A_3 0.9800 . ?
C36_3 H36B_3 0.9800 . ?
C36_3 H36C_3 0.9800 . ?
O1_4 C2_4 1.234(8) . ?
O19_4 C18_4 1.417(10) . ?
O19_4 C20_4 1.435(11) . ?
O23_4 C24_4 1.418(13) . ?
O23_4 C22_4 1.427(10) . ?
O25_4 C24_4 1.453(15) . ?
O25_4 C21_4 1.457(11) . ?
N3_4 C4_4 1.369(8) . ?
N3_4 C2_4 1.389(9) . ?
N3_4 H3_4 0.8800 . ?
N5_4 C6_4 1.340(9) . ?
N5_4 C4_4 1.345(8) . ?
N8_4 C9_4 1.317(9) . ?
N8_4 C7_4 1.376(9) . ?
N10_4 C6_4 1.384(8) . ?
N10_4 C9_4 1.386(10) . ?
N10_4 C18_4 1.462(8) . ?
N11_4 C4_4 1.310(9) . ?
N11_4 H11A_4 0.8800 . ?
N11_4 H11B_4 0.8800 . ?
C2_4 C7_4 1.427(9) . ?
C6_4 C7_4 1.368(9) . ?
C9_4 C12_4 1.493(10) . ?
C12_4 C13_4 1.387(12) . ?
C12_4 C17_4 1.389(11) . ?
C13_4 C14_4 1.388(11) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.400(15) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.379(16) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.398(12) . ?
C16_4 H16_4 0.9500 . ?
C17_4 H17_4 0.9500 . ?
C18_4 C22_4 1.545(10) . ?
C18_4 H18_4 1.0000 . ?
C20_4 C28_4 1.516(15) . ?
C20_4 C21_4 1.529(12) . ?
C20_4 H20_4 1.0000 . ?
C21_4 C22_4 1.516(13) . ?
C21_4 H21_4 1.0000 . ?
C22_4 H22_4 1.0000 . ?
C24_4 C27_4 1.509(13) . ?
C24_4 C26_4 1.517(15) . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C27_4 H27A_4 0.9800 . ?
C27_4 H27B_4 0.9800 . ?
C27_4 H27C_4 0.9800 . ?
C28_4 O29_4^a 1.435(19) . ?
C28_4 O29_4^b 1.442(17) . ?
C28_4 H28A_4^a 0.9900 . ?
C28_4 H28B_4^a 0.9900 . ?
C28_4 H28A_4^b 0.9900 . ?
C28_4 H28B_4^b 0.9900 . ?
O29_4^a Si30_4^a 1.645(19) . ?
Si30_4^a C32_4^a 1.843(16) . ?
Si30_4^a C31_4^a 1.860(18) . ?
Si30_4^a C33_4^a 1.904(16) . ?
C31_4^a H31A_4^a 0.9800 . ?
C31_4^a H31B_4^a 0.9800 . ?
C31_4^a H31C_4^a 0.9800 . ?
C32_4^a H32A_4^a 0.9800 . ?
C32_4^a H32B_4^a 0.9800 . ?
C32_4^a H32C_4^a 0.9800 . ?
C33_4^a C34_4^a 1.52(2) . ?
C33_4^a C36_4^a 1.52(2) . ?
C33_4^a C35_4^a 1.59(2) . ?
C34_4^a H34A_4^a 0.9800 . ?
C34_4^a H34B_4^a 0.9800 . ?
C34_4^a H34C_4^a 0.9800 . ?
C35_4^a H35A_4^a 0.9800 . ?
C35_4^a H35B_4^a 0.9800 . ?
C35_4^a H35C_4^a 0.9800 . ?
C36_4^a H36A_4^a 0.9800 . ?
C36_4^a H36B_4^a 0.9800 . ?
C36_4^a H36C_4^a 0.9800 . ?
O29_4^b Si30_4^b 1.646(16) . ?
Si30_4^b C33_4^b 1.875(18) . ?
Si30_4^b C31_4^b 1.885(18) . ?
Si30_4^b C32_4^b 1.89(2) . ?
C31_4^b H31D_4^b 0.9800 . ?
C31_4^b H31E_4^b 0.9800 . ?
C31_4^b H31F_4^b 0.9800 . ?
C32_4^b H32D_4^b 0.9800 . ?
C32_4^b H32E_4^b 0.9800 . ?
C32_4^b H32F_4^b 0.9800 . ?
C33_4^b C34_4^b 1.52(2) . ?
C33_4^b C35_4^b 1.53(2) . ?
C33_4^b C36_4^b 1.54(2) . ?
C34_4^b H34D_4^b 0.9800 . ?
C34_4^b H34E_4^b 0.9800 . ?
C34_4^b H34F_4^b 0.9800 . ?
C35_4^b H35D_4^b 0.9800 . ?
C35_4^b H35E_4^b 0.9800 . ?
C35_4^b H35F_4^b 0.9800 . ?
C36_4^b H36D_4^b 0.9800 . ?
C36_4^b H36E_4^b 0.9800 . ?
C36_4^b H36F_4^b 0.9800 . ?
O1_5 C2_5 1.266(8) . ?
O19_5 C18_5 1.392(13) . ?
O19_5 C20_5 1.438(14) . ?
O23_5 C24_5 1.418(11) . ?
O23_5 C22_5 1.421(10) . ?
O25_5 C24_5 1.377(13) . ?
O25_5 C21_5 1.424(10) . ?
N3_5 C4_5 1.379(9) . ?
N3_5 C2_5 1.380(10) . ?
N3_5 H3_5 0.8800 . ?
N5_5 C4_5 1.331(10) . ?
N5_5 C6_5 1.342(10) . ?
N8_5 C9_5 1.337(9) . ?
N8_5 C7_5 1.390(11) . ?
N10_5 C6_5 1.381(10) . ?
N10_5 C9_5 1.387(11) . ?
N10_5 C18_5 1.460(8) . ?
N11_5 C4_5 1.313(11) . ?
N11_5 H11A_5 0.8800 . ?
N11_5 H11B_5 0.8800 . ?
C2_5 C7_5 1.386(10) . ?
C6_5 C7_5 1.379(10) . ?
C9_5 C12_5 1.467(12) . ?
C12_5 C13_5 1.382(14) . ?
C12_5 C17_5 1.384(13) . ?
C13_5 C14_5 1.372(14) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.380(17) . ?
C14_5 H14_5 0.9500 . ?
C15_5 C16_5 1.377(18) . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.438(14) . ?
C16_5 H16_5 0.9500 . ?
C17_5 H17_5 0.9500 . ?
C18_5 C22_5 1.535(12) . ?
C18_5 H18_5 1.0000 . ?
C20_5 C21_5 1.510(15) . ?
C20_5 C28_5 1.518(16) . ?
C20_5 H20_5 1.0000 . ?
C21_5 C22_5 1.515(12) . ?
C21_5 H21_5 1.0000 . ?
C22_5 H22_5 1.0000 . ?
C24_5 C26_5 1.490(17) . ?
C24_5 C27_5 1.578(18) . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C27_5 H27A_5 0.9800 . ?
C27_5 H27B_5 0.9800 . ?
C27_5 H27C_5 0.9800 . ?
C28_5 O29_5^a 1.344(17) . ?
C28_5 O29_5^b 1.42(2) . ?
C28_5 H28A_5^a 0.9900 . ?
C28_5 H28B_5^a 0.9900 . ?
C28_5 H28A_5^b 0.9900 . ?
C28_5 H28B_5^b 0.9900 . ?
O29_5^a Si30_5^a 1.664(14) . ?
Si30_5^a C33_5^a 1.845(16) . ?
Si30_5^a C32_5^a 1.874(18) . ?
Si30_5^a C31_5^a 1.876(18) . ?
C31_5^a H31A_5^a 0.9800 . ?
C31_5^a H31B_5^a 0.9800 . ?
C31_5^a H31C_5^a 0.9800 . ?
C32_5^a H32A_5^a 0.9800 . ?
C32_5^a H32B_5^a 0.9800 . ?
C32_5^a H32C_5^a 0.9800 . ?
C33_5^a C34_5^a 1.518(19) . ?
C33_5^a C36_5^a 1.529(19) . ?
C33_5^a C35_5^a 1.58(2) . ?
C34_5^a H34A_5^a 0.9800 . ?
C34_5^a H34B_5^a 0.9800 . ?
C34_5^a H34C_5^a 0.9800 . ?
C35_5^a H35A_5^a 0.9800 . ?
C35_5^a H35B_5^a 0.9800 . ?
C35_5^a H35C_5^a 0.9800 . ?
C36_5^a H36A_5^a 0.9800 . ?
C36_5^a H36B_5^a 0.9800 . ?
C36_5^a H36C_5^a 0.9800 . ?
O29_5^b Si30_5^b 1.66(2) . ?
Si30_5^b C32_5^b 1.86(2) . ?
Si30_5^b C31_5^b 1.87(2) . ?
Si30_5^b C33_5^b 1.91(2) . ?
C31_5^b H31D_5^b 0.9800 . ?
C31_5^b H31E_5^b 0.9800 . ?
C31_5^b H31F_5^b 0.9800 . ?
C32_5^b H32D_5^b 0.9800 . ?
C32_5^b H32E_5^b 0.9800 . ?
C32_5^b H32F_5^b 0.9800 . ?
C33_5^b C35_5^b 1.53(3) . ?
C33_5^b C36_5^b 1.53(3) . ?
C33_5^b C34_5^b 1.54(3) . ?
C34_5^b H34D_5^b 0.9800 . ?
C34_5^b H34E_5^b 0.9800 . ?
C34_5^b H34F_5^b 0.9800 . ?
C35_5^b H35D_5^b 0.9800 . ?
C35_5^b H35E_5^b 0.9800 . ?
C35_5^b H35F_5^b 0.9800 . ?
C36_5^b H36D_5^b 0.9800 . ?
C36_5^b H36E_5^b 0.9800 . ?
C36_5^b H36F_5^b 0.9800 . ?
O1_6 C2_6 1.250(8) . ?
O19_6 C18_6 1.410(9) . ?
O19_6 C20_6 1.449(9) . ?
O23_6 C24_6 1.386(11) . ?
O23_6 C22_6 1.397(10) . ?
O25_6 C21_6 1.373(12) . ?
O25_6 C24_6 1.436(14) . ?
N3_6 C2_6 1.380(8) . ?
N3_6 C4_6 1.388(9) . ?
N3_6 H3_6 0.8800 . ?
N5_6 C4_6 1.323(9) . ?
N5_6 C6_6 1.353(9) . ?
N8_6 C9_6 1.310(8) . ?
N8_6 C7_6 1.374(8) . ?
N10_6 C6_6 1.376(8) . ?
N10_6 C9_6 1.396(9) . ?
N10_6 C18_6 1.460(8) . ?
N11_6 C4_6 1.346(9) . ?
N11_6 H11A_6 0.8800 . ?
N11_6 H11B_6 0.8800 . ?
C2_6 C7_6 1.420(9) . ?
C6_6 C7_6 1.379(9) . ?
C9_6 C12_6 1.483(9) . ?
C12_6 C13_6 1.372(10) . ?
C12_6 C17_6 1.375(9) . ?
C13_6 C14_6 1.395(10) . ?
C13_6 H13_6 0.9500 . ?
C14_6 C15_6 1.399(11) . ?
C14_6 H14_6 0.9500 . ?
C15_6 C16_6 1.357(11) . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.386(10) . ?
C16_6 H16_6 0.9500 . ?
C17_6 H17_6 0.9500 . ?
C18_6 C22_6 1.512(11) . ?
C18_6 H18_6 1.0000 . ?
C20_6 C28_6 1.496(12) . ?
C20_6 C21_6 1.542(14) . ?
C20_6 H20_6 1.0000 . ?
C21_6 C22_6 1.486(11) . ?
C21_6 H21_6 1.0000 . ?
C22_6 H22_6 1.0000 . ?
C24_6 C26_6 1.440(16) . ?
C24_6 C27_6 1.494(15) . ?
C26_6 H26A_6 0.9800 . ?
C26_6 H26B_6 0.9800 . ?
C26_6 H26C_6 0.9800 . ?
C27_6 H27A_6 0.9800 . ?
C27_6 H27B_6 0.9800 . ?
C27_6 H27C_6 0.9800 . ?
C28_6 O29_6^a 1.424(14) . ?
C28_6 O29_6^b 1.45(2) . ?
C28_6 H28A_6^a 0.9900 . ?
C28_6 H28B_6^a 0.9900 . ?
C28_6 H28A_6^b 0.9900 . ?
C28_6 H28B_6^b 0.9900 . ?
O29_6^a Si30_6^a 1.602(12) . ?
Si30_6^a C31_6^a 1.84(2) . ?
Si30_6^a C32_6^a 1.888(19) . ?
Si30_6^a C33_6^a 1.91(2) . ?
C31_6^a H31A_6^a 0.9800 . ?
C31_6^a H31B_6^a 0.9800 . ?
C31_6^a H31C_6^a 0.9800 . ?
C32_6^a H32A_6^a 0.9800 . ?
C32_6^a H32B_6^a 0.9800 . ?
C32_6^a H32C_6^a 0.9800 . ?
C33_6^a C35_6^a 1.54(2) . ?
C33_6^a C34_6^a 1.55(2) . ?
C33_6^a C36_6^a 1.58(2) . ?
C34_6^a H34A_6^a 0.9800 . ?
C34_6^a H34B_6^a 0.9800 . ?
C34_6^a H34C_6^a 0.9800 . ?
C35_6^a H35A_6^a 0.9800 . ?
C35_6^a H35B_6^a 0.9800 . ?
C35_6^a H35C_6^a 0.9800 . ?
C36_6^a H36A_6^a 0.9800 . ?
C36_6^a H36B_6^a 0.9800 . ?
C36_6^a H36C_6^a 0.9800 . ?
O29_6^b Si30_6^b 1.62(2) . ?
Si30_6^b C31_6^b 1.88(3) . ?
Si30_6^b C32_6^b 1.89(3) . ?
Si30_6^b C33_6^b 1.90(2) . ?
C31_6^b H31D_6^b 0.9800 . ?
C31_6^b H31E_6^b 0.9800 . ?
C31_6^b H31F_6^b 0.9800 . ?
C32_6^b H32D_6^b 0.9800 . ?
C32_6^b H32E_6^b 0.9800 . ?
C32_6^b H32F_6^b 0.9800 . ?
C33_6^b C34_6^b 1.50(3) . ?
C33_6^b C35_6^b 1.53(3) . ?
C33_6^b C36_6^b 1.56(3) . ?
C34_6^b H34D_6^b 0.9800 . ?
C34_6^b H34E_6^b 0.9800 . ?
C34_6^b H34F_6^b 0.9800 . ?
C35_6^b H35D_6^b 0.9800 . ?
C35_6^b H35E_6^b 0.9800 . ?
C35_6^b H35F_6^b 0.9800 . ?
C36_6^b H36D_6^b 0.9800 . ?
C36_6^b H36E_6^b 0.9800 . ?
C36_6^b H36F_6^b 0.9800 . ?
O1_7 C2_7 1.237(10) . ?
N3_7 C4_7 1.377(12) . ?
N3_7 C2_7 1.394(10) . ?
N3_7 H3_7 0.8800 . ?
N5_7 C4_7 1.320(11) . ?
N5_7 C6_7 1.400(11) . ?
N8_7 C9_7 1.335(12) . ?
N8_7 C7_7 1.402(10) . ?
N10_7 C9_7 1.377(12) . ?
N10_7 C6_7 1.390(9) . ?
N10_7 C18_7^b 1.407(17) . ?
N10_7 C18_7^a 1.525(17) . ?
N11_7 C4_7 1.338(12) . ?
N11_7 H11A_7 0.8800 . ?
N11_7 H11B_7 0.8800 . ?
C2_7 C7_7 1.402(11) . ?
C6_7 C7_7 1.340(13) . ?
C9_7 C12_7 1.492(10) . ?
C12_7 C13_7 1.358(15) . ?
C12_7 C17_7 1.396(14) . ?
C13_7 C14_7 1.419(12) . ?
C13_7 H13_7 0.9500 . ?
C14_7 C15_7 1.360(18) . ?
C14_7 H14_7 0.9500 . ?
C15_7 C16_7 1.399(19) . ?
C15_7 H15_7 0.9500 . ?
C16_7 C17_7 1.423(15) . ?
C16_7 H16_7 0.9500 . ?
C17_7 H17_7 0.9500 . ?
C28_7^a O29_7^a 1.430(18) . ?
C28_7^a C20_7^a 1.49(2) . ?
C28_7^a H28A_7^a 0.9900 . ?
C28_7^a H28B_7^a 0.9900 . ?
O29_7^a Si30_7^a 1.668(14) . ?
Si30_7^a C33_7^a 1.85(2) . ?
Si30_7^a C31_7^a 1.869(19) . ?
Si30_7^a C32_7^a 1.88(2) . ?
C31_7^a H31A_7^a 0.9800 . ?
C31_7^a H31B_7^a 0.9800 . ?
C31_7^a H31C_7^a 0.9800 . ?
C32_7^a H32A_7^a 0.9800 . ?
C32_7^a H32B_7^a 0.9800 . ?
C32_7^a H32C_7^a 0.9800 . ?
C33_7^a C34_7^a 1.52(2) . ?
C33_7^a C36_7^a 1.54(2) . ?
C33_7^a C35_7^a 1.55(2) . ?
C34_7^a H34A_7^a 0.9800 . ?
C34_7^a H34B_7^a 0.9800 . ?
C34_7^a H34C_7^a 0.9800 . ?
C35_7^a H35A_7^a 0.9800 . ?
C35_7^a H35B_7^a 0.9800 . ?
C35_7^a H35C_7^a 0.9800 . ?
C36_7^a H36A_7^a 0.9800 . ?
C36_7^a H36B_7^a 0.9800 . ?
C36_7^a H36C_7^a 0.9800 . ?
C18_7^a O19_7^a 1.427(17) . ?
C18_7^a C22_7^a 1.578(18) . ?
C18_7^a H18_7^a 1.0000 . ?
O19_7^a C20_7^a 1.459(16) . ?
C20_7^a C21_7^a 1.523(17) . ?
C20_7^a H20_7^a 1.0000 . ?
C21_7^a O25_7^a 1.416(14) . ?
C21_7^a C22_7^a 1.561(16) . ?
C21_7^a H21_7^a 1.0000 . ?
C22_7^a O23_7^a 1.445(18) . ?
C22_7^a H22_7^a 1.0000 . ?
O23_7^a C24_7^a 1.47(2) . ?
C24_7^a O25_7^a 1.421(19) . ?
C24_7^a C26_7^a 1.51(2) . ?
C24_7^a C27_7^a 1.52(2) . ?
C26_7^a H26A_7^a 0.9800 . ?
C26_7^a H26B_7^a 0.9800 . ?
C26_7^a H26C_7^a 0.9800 . ?
C27_7^a H27A_7^a 0.9800 . ?
C27_7^a H27B_7^a 0.9800 . ?
C27_7^a H27C_7^a 0.9800 . ?
C28_7^b O29_7^b 1.426(17) . ?
C28_7^b C20_7^b 1.497(18) . ?
C28_7^b H28A_7^b 0.9900 . ?
C28_7^b H28B_7^b 0.9900 . ?
O29_7^b Si30_7^b 1.639(11) . ?
Si30_7^b C33_7^b 1.875(15) . ?
Si30_7^b C31_7^b 1.876(16) . ?
Si30_7^b C32_7^b 1.882(15) . ?
C31_7^b H31D_7^b 0.9800 . ?
C31_7^b H31E_7^b 0.9800 . ?
C31_7^b H31F_7^b 0.9800 . ?
C32_7^b H32D_7^b 0.9800 . ?
C32_7^b H32E_7^b 0.9800 . ?
C32_7^b H32F_7^b 0.9800 . ?
C33_7^b C35_7^b 1.51(2) . ?
C33_7^b C34_7^b 1.54(2) . ?
C33_7^b C36_7^b 1.556(19) . ?
C34_7^b H34D_7^b 0.9800 . ?
C34_7^b H34E_7^b 0.9800 . ?
C34_7^b H34F_7^b 0.9800 . ?
C35_7^b H35D_7^b 0.9800 . ?
C35_7^b H35E_7^b 0.9800 . ?
C35_7^b H35F_7^b 0.9800 . ?
C36_7^b H36D_7^b 0.9800 . ?
C36_7^b H36E_7^b 0.9800 . ?
C36_7^b H36F_7^b 0.9800 . ?
C18_7^b O19_7^b 1.391(17) . ?
C18_7^b C22_7^b 1.543(19) . ?
C18_7^b H18A_7^b 1.0000 . ?
O19_7^b C20_7^b 1.446(17) . ?
C20_7^b C21_7^b 1.519(16) . ?
C20_7^b H20A_7^b 1.0000 . ?
C21_7^b O25_7^b 1.424(15) . ?
C21_7^b C22_7^b 1.504(18) . ?
C21_7^b H21A_7^b 1.0000 . ?
C22_7^b O23_7^b 1.416(18) . ?
C22_7^b H22A_7^b 1.0000 . ?
O23_7^b C24_7^b 1.464(15) . ?
C24_7^b O25_7^b 1.420(15) . ?
C24_7^b C27_7^b 1.441(19) . ?
C24_7^b C26_7^b 1.52(2) . ?
C26_7^b H26D_7^b 0.9800 . ?
C26_7^b H26E_7^b 0.9800 . ?
C26_7^b H26F_7^b 0.9800 . ?
C27_7^b H27D_7^b 0.9800 . ?
C27_7^b H27E_7^b 0.9800 . ?
C27_7^b H27F_7^b 0.9800 . ?
O1_8 C2_8 1.253(8) . ?
O19_8 C18_8 1.407(10) . ?
O19_8 C20_8 1.433(11) . ?
O23_8 C22_8 1.436(9) . ?
O23_8 C24_8 1.445(11) . ?
O25_8 C24_8 1.404(16) . ?
O25_8 C21_8 1.431(10) . ?
N3_8 C2_8 1.388(9) . ?
N3_8 C4_8 1.389(9) . ?
N3_8 H3_8 0.8800 . ?
N5_8 C4_8 1.326(10) . ?
N5_8 C6_8 1.339(10) . ?
N8_8 C9_8 1.314(9) . ?
N8_8 C7_8 1.378(9) . ?
N10_8 C6_8 1.386(9) . ?
N10_8 C9_8 1.400(10) . ?
N10_8 C18_8 1.474(8) . ?
N11_8 C4_8 1.340(10) . ?
N11_8 H11A_8 0.8800 . ?
N11_8 H11B_8 0.8800 . ?
C2_8 C7_8 1.397(10) . ?
C6_8 C7_8 1.389(10) . ?
C9_8 C12_8 1.483(10) . ?
C12_8 C13_8 1.378(12) . ?
C12_8 C17_8 1.383(14) . ?
C13_8 C14_8 1.358(13) . ?
C13_8 H13_8 0.9500 . ?
C14_8 C15_8 1.407(18) . ?
C14_8 H14_8 0.9500 . ?
C15_8 C16_8 1.371(18) . ?
C15_8 H15_8 0.9500 . ?
C16_8 C17_8 1.404(14) . ?
C16_8 H16_8 0.9500 . ?
C17_8 H17_8 0.9500 . ?
C18_8 C22_8 1.523(12) . ?
C18_8 H18_8 1.0000 . ?
C20_8 C28_8 1.510(13) . ?
C20_8 C21_8 1.524(17) . ?
C20_8 H20_8 1.0000 . ?
C21_8 C22_8 1.543(13) . ?
C21_8 H21_8 1.0000 . ?
C22_8 H22_8 1.0000 . ?
C24_8 C27_8 1.497(17) . ?
C24_8 C26_8 1.515(11) . ?
C26_8 H26A_8 0.9800 . ?
C26_8 H26B_8 0.9800 . ?
C26_8 H26C_8 0.9800 . ?
C27_8 H27A_8 0.9800 . ?
C27_8 H27B_8 0.9800 . ?
C27_8 H27C_8 0.9800 . ?
C28_8 O29_8^a 1.385(14) . ?
C28_8 O29_8^b 1.572(16) . ?
C28_8 H28A_8^a 0.9900 . ?
C28_8 H28B_8^a 0.9900 . ?
C28_8 H28A_8^b 0.9900 . ?
C28_8 H28B_8^b 0.9900 . ?
O29_8^a Si30_8^a 1.662(11) . ?
Si30_8^a C31_8^a 1.824(17) . ?
Si30_8^a C32_8^a 1.90(2) . ?
Si30_8^a C33_8^a 1.905(17) . ?
C31_8^a H31A_8^a 0.9800 . ?
C31_8^a H31B_8^a 0.9800 . ?
C31_8^a H31C_8^a 0.9800 . ?
C32_8^a H32A_8^a 0.9800 . ?
C32_8^a H32B_8^a 0.9800 . ?
C32_8^a H32C_8^a 0.9800 . ?
C33_8^a C34_8^a 1.52(2) . ?
C33_8^a C35_8^a 1.53(2) . ?
C33_8^a C36_8^a 1.55(2) . ?
C34_8^a H34A_8^a 0.9800 . ?
C34_8^a H34B_8^a 0.9800 . ?
C34_8^a H34C_8^a 0.9800 . ?
C35_8^a H35A_8^a 0.9800 . ?
C35_8^a H35B_8^a 0.9800 . ?
C35_8^a H35C_8^a 0.9800 . ?
C36_8^a H36A_8^a 0.9800 . ?
C36_8^a H36B_8^a 0.9800 . ?
C36_8^a H36C_8^a 0.9800 . ?
Si30_8^b O29_8^b 1.638(10) . ?
Si30_8^b C32_8^b 1.852(18) . ?
Si30_8^b C33_8^b 1.870(19) . ?
Si30_8^b C31_8^b 1.88(2) . ?
C31_8^b H31D_8^b 0.9800 . ?
C31_8^b H31E_8^b 0.9800 . ?
C31_8^b H31F_8^b 0.9800 . ?
C32_8^b H32D_8^b 0.9800 . ?
C32_8^b H32E_8^b 0.9800 . ?
C32_8^b H32F_8^b 0.9800 . ?
C33_8^b C34_8^b 1.49(2) . ?
C33_8^b C36_8^b 1.55(2) . ?
C33_8^b C35_8^b 1.57(2) . ?
C34_8^b H34D_8^b 0.9800 . ?
C34_8^b H34E_8^b 0.9800 . ?
C34_8^b H34F_8^b 0.9800 . ?
C35_8^b H35D_8^b 0.9800 . ?
C35_8^b H35E_8^b 0.9800 . ?
C35_8^b H35F_8^b 0.9800 . ?
C36_8^b H36D_8^b 0.9800 . ?
C36_8^b H36E_8^b 0.9800 . ?
C36_8^b H36F_8^b 0.9800 . ?
P41_11 F43_11 1.48(2) . ?
P41_11 F47_11 1.48(3) . ?
P41_11 F45_11 1.50(3) . ?
P41_11 F46_11 1.505(18) . ?
P41_11 F42_11 1.534(16) . ?
P41_11 F44_11 1.557(16) . ?
P41_12 F46_12 1.55(2) . ?
P41_12 F44_12 1.55(2) . ?
P41_12 F42_12 1.56(2) . ?
P41_12 F43_12 1.57(2) . ?
P41_12 F45_12 1.58(2) . ?
P41_12 F47_12 1.67(2) . ?
F45_12 F45_12_$1 1.70(6) 2_775 ?
N41_21^a C42_21^a 1.18(2) . ?
C42_21^a C43_21^a 1.49(2) . ?
N41_22 C42_22^a 1.147(19) . ?
N41_22 C42_22^b 1.22(2) . ?
C42_22^a C43_22^a 1.48(2) . ?
C42_22^b C43_22^b 1.49(2) . ?
N41_23 C42_23^b 1.13(2) . ?
N41_23 C42_23^a 1.193(19) . ?
C42_23^b C43_23^b 1.44(2) . ?
C42_23^a C43_23^a 1.46(2) . ?
N41_24^a C42_24^a 1.14(2) . ?
C42_24^a C43_24^a 1.43(2) . ?
N41_25^a C42_25^a 1.097(11) . ?
C42_25^a C43_25^a 1.473(13) . ?
N41_26^a C42_26^a 1.16(3) . ?
C42_26^a C43_26^a 1.48(3) . ?
C43_26^a C43_26^a_$2 1.84(10) 2_675 ?
N41_28^a C42_28^a 1.24(2) . ?
C42_28^a C43_28^a 1.43(3) . ?
N41_29^b C42_29^b 1.120(15) . ?
C42_29^b C43_29^b 1.46(2) . ?
N41_30^a C42_30^a 1.17(2) . ?
C42_30^a C43_30^a 1.51(2) . ?
N41_31 C42_31 1.17(2) . ?
C42_31 C43_31 1.48(2) . ?
N41_32^b C42_32^b 1.15(3) . ?
C42_32^b C43_32^b 1.45(3) . ?
N41_33^b C42_33^b 1.13(3) . ?
C42_33^b C43_33^b 1.44(3) . ?
N41_34^b C42_34^b 1.16(3) . ?
C42_34^b C43_34^b 1.46(3) . ?
N41_35^c C42_35^c 1.16(3) . ?
C42_35^c C43_35^c 1.43(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 K1 O1_6 71.85(14) . . ?
O1_1 K1 O1_5 70.47(17) . . ?
O1_6 K1 O1_5 128.74(15) . . ?
O1_1 K1 O1_4 115.69(18) . . ?
O1_6 K1 O1_4 75.34(14) . . ?
O1_5 K1 O1_4 153.80(16) . . ?
O1_1 K1 O1_7 131.15(16) . . ?
O1_6 K1 O1_7 155.69(15) . . ?
O1_5 K1 O1_7 73.42(15) . . ?
O1_4 K1 O1_7 85.51(15) . . ?
O1_1 K1 O1_3 154.29(17) . . ?
O1_6 K1 O1_3 86.28(17) . . ?
O1_5 K1 O1_3 116.82(19) . . ?
O1_4 K1 O1_3 69.58(17) . . ?
O1_7 K1 O1_3 72.90(18) . . ?
O1_1 K1 O1_2 86.30(16) . . ?
O1_6 K1 O1_2 70.78(16) . . ?
O1_5 K1 O1_2 73.33(17) . . ?
O1_4 K1 O1_2 130.76(15) . . ?
O1_7 K1 O1_2 113.44(18) . . ?
O1_3 K1 O1_2 73.53(15) . . ?
O1_1 K1 O1_8 74.43(15) . . ?
O1_6 K1 O1_8 114.86(16) . . ?
O1_5 K1 O1_8 86.66(17) . . ?
O1_4 K1 O1_8 71.77(14) . . ?
O1_7 K1 O1_8 71.67(17) . . ?
O1_3 K1 O1_8 128.69(15) . . ?
O1_2 K1 O1_8 156.04(14) . . ?
C2_1 O1_1 K1 126.6(4) . . ?
C18_1 O19_1 C20_1 109.7(9) . . ?
C22_1 O23_1 C24_1 110.7(10) . . ?
C24_1 O25_1 C21_1 109.5(9) . . ?
C4_1 N3_1 C2_1 124.7(6) . . ?
C4_1 N3_1 H3_1 117.7 . . ?
C2_1 N3_1 H3_1 117.7 . . ?
C4_1 N5_1 C6_1 111.2(6) . . ?
C9_1 N8_1 C7_1 104.3(6) . . ?
C6_1 N10_1 C9_1 105.6(6) . . ?
C6_1 N10_1 C18_1 127.7(6) . . ?
C9_1 N10_1 C18_1 126.7(6) . . ?
C4_1 N11_1 H11A_1 120.0 . . ?
C4_1 N11_1 H11B_1 120.0 . . ?
H11A_1 N11_1 H11B_1 120.0 . . ?
O1_1 C2_1 N3_1 120.6(6) . . ?
O1_1 C2_1 C7_1 127.4(6) . . ?
N3_1 C2_1 C7_1 112.0(6) . . ?
N11_1 C4_1 N5_1 118.2(6) . . ?
N11_1 C4_1 N3_1 117.7(6) . . ?
N5_1 C4_1 N3_1 124.1(7) . . ?
C7_1 C6_1 N5_1 129.0(7) . . ?
C7_1 C6_1 N10_1 106.2(6) . . ?
N5_1 C6_1 N10_1 124.7(6) . . ?
C6_1 C7_1 N8_1 111.8(6) . . ?
C6_1 C7_1 C2_1 119.0(6) . . ?
N8_1 C7_1 C2_1 129.2(6) . . ?
N8_1 C9_1 N10_1 112.0(6) . . ?
N8_1 C9_1 C12_1 123.6(7) . . ?
N10_1 C9_1 C12_1 124.3(7) . . ?
C17_1 C12_1 C13_1 120.1(8) . . ?
C17_1 C12_1 C9_1 120.7(7) . . ?
C13_1 C12_1 C9_1 119.2(7) . . ?
C14_1 C13_1 C12_1 120.4(9) . . ?
C14_1 C13_1 H13_1 119.8 . . ?
C12_1 C13_1 H13_1 119.8 . . ?
C15_1 C14_1 C13_1 119.4(10) . . ?
C15_1 C14_1 H14_1 120.3 . . ?
C13_1 C14_1 H14_1 120.3 . . ?
C16_1 C15_1 C14_1 121.6(9) . . ?
C16_1 C15_1 H15_1 119.2 . . ?
C14_1 C15_1 H15_1 119.2 . . ?
C15_1 C16_1 C17_1 119.2(9) . . ?
C15_1 C16_1 H16_1 120.4 . . ?
C17_1 C16_1 H16_1 120.4 . . ?
C12_1 C17_1 C16_1 119.2(9) . . ?
C12_1 C17_1 H17_1 120.4 . . ?
C16_1 C17_1 H17_1 120.4 . . ?
O19_1 C18_1 N10_1 110.6(9) . . ?
O19_1 C18_1 C22_1 108.4(8) . . ?
N10_1 C18_1 C22_1 114.0(7) . . ?
O19_1 C18_1 H18_1 107.9 . . ?
N10_1 C18_1 H18_1 107.9 . . ?
C22_1 C18_1 H18_1 107.9 . . ?
O19_1 C20_1 C21_1 109.9(9) . . ?
O19_1 C20_1 C28_1 103.2(10) . . ?
C21_1 C20_1 C28_1 115.7(10) . . ?
O19_1 C20_1 H20_1 109.3 . . ?
C21_1 C20_1 H20_1 109.3 . . ?
C28_1 C20_1 H20_1 109.3 . . ?
O25_1 C21_1 C20_1 118.2(11) . . ?
O25_1 C21_1 C22_1 103.9(9) . . ?
C20_1 C21_1 C22_1 105.0(9) . . ?
O25_1 C21_1 H21_1 109.8 . . ?
C20_1 C21_1 H21_1 109.8 . . ?
C22_1 C21_1 H21_1 109.8 . . ?
O23_1 C22_1 C21_1 104.8(8) . . ?
O23_1 C22_1 C18_1 111.9(8) . . ?
C21_1 C22_1 C18_1 106.7(10) . . ?
O23_1 C22_1 H22_1 111.1 . . ?
C21_1 C22_1 H22_1 111.1 . . ?
C18_1 C22_1 H22_1 111.1 . . ?
O25_1 C24_1 O23_1 103.4(8) . . ?
O25_1 C24_1 C27_1 119.6(15) . . ?
O23_1 C24_1 C27_1 110.2(11) . . ?
O25_1 C24_1 C26_1 102.5(16) . . ?
O23_1 C24_1 C26_1 108.3(14) . . ?
C27_1 C24_1 C26_1 112.0(13) . . ?
C24_1 C26_1 H26A_1 109.5 . . ?
C24_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C24_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C24_1 C27_1 H27A_1 109.5 . . ?
C24_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C24_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
O29_1^b C28_1 C20_1 132.4(19) . . ?
O29_1^a C28_1 C20_1 98.5(12) . . ?
O29_1^a C28_1 H28A_1^a 112.1 . . ?
C20_1 C28_1 H28A_1^a 112.1 . . ?
O29_1^a C28_1 H28B_1^a 112.1 . . ?
C20_1 C28_1 H28B_1^a 112.1 . . ?
H28A_1^a C28_1 H28B_1^a 109.7 . . ?
O29_1^b C28_1 H28A_1^b 104.1 . . ?
C20_1 C28_1 H28A_1^b 104.1 . . ?
O29_1^b C28_1 H28B_1^b 104.1 . . ?
C20_1 C28_1 H28B_1^b 104.1 . . ?
H28A_1^b C28_1 H28B_1^b 105.5 . . ?
C28_1 O29_1^a Si30_1^a 124.1(12) . . ?
O29_1^a Si30_1^a C31_1^a 110.5(12) . . ?
O29_1^a Si30_1^a C32_1^a 111.8(11) . . ?
C31_1^a Si30_1^a C32_1^a 112.0(12) . . ?
O29_1^a Si30_1^a C33_1^a 100.2(9) . . ?
C31_1^a Si30_1^a C33_1^a 112.7(13) . . ?
C32_1^a Si30_1^a C33_1^a 109.1(12) . . ?
Si30_1^a C31_1^a H31A_1^a 109.5 . . ?
Si30_1^a C31_1^a H31B_1^a 109.5 . . ?
H31A_1^a C31_1^a H31B_1^a 109.5 . . ?
Si30_1^a C31_1^a H31C_1^a 109.5 . . ?
H31A_1^a C31_1^a H31C_1^a 109.5 . . ?
H31B_1^a C31_1^a H31C_1^a 109.5 . . ?
Si30_1^a C32_1^a H32A_1^a 109.5 . . ?
Si30_1^a C32_1^a H32B_1^a 109.5 . . ?
H32A_1^a C32_1^a H32B_1^a 109.5 . . ?
Si30_1^a C32_1^a H32C_1^a 109.5 . . ?
H32A_1^a C32_1^a H32C_1^a 109.5 . . ?
H32B_1^a C32_1^a H32C_1^a 109.5 . . ?
C36_1^a C33_1^a C34_1^a 109.3(19) . . ?
C36_1^a C33_1^a C35_1^a 107.0(19) . . ?
C34_1^a C33_1^a C35_1^a 105.0(18) . . ?
C36_1^a C33_1^a Si30_1^a 116(2) . . ?
C34_1^a C33_1^a Si30_1^a 110(2) . . ?
C35_1^a C33_1^a Si30_1^a 109.2(19) . . ?
C33_1^a C34_1^a H34A_1^a 109.5 . . ?
C33_1^a C34_1^a H34B_1^a 109.5 . . ?
H34A_1^a C34_1^a H34B_1^a 109.5 . . ?
C33_1^a C34_1^a H34C_1^a 109.5 . . ?
H34A_1^a C34_1^a H34C_1^a 109.5 . . ?
H34B_1^a C34_1^a H34C_1^a 109.5 . . ?
C33_1^a C35_1^a H35A_1^a 109.5 . . ?
C33_1^a C35_1^a H35B_1^a 109.5 . . ?
H35A_1^a C35_1^a H35B_1^a 109.5 . . ?
C33_1^a C35_1^a H35C_1^a 109.5 . . ?
H35A_1^a C35_1^a H35C_1^a 109.5 . . ?
H35B_1^a C35_1^a H35C_1^a 109.5 . . ?
C33_1^a C36_1^a H36A_1^a 109.5 . . ?
C33_1^a C36_1^a H36B_1^a 109.5 . . ?
H36A_1^a C36_1^a H36B_1^a 109.5 . . ?
C33_1^a C36_1^a H36C_1^a 109.5 . . ?
H36A_1^a C36_1^a H36C_1^a 109.5 . . ?
H36B_1^a C36_1^a H36C_1^a 109.5 . . ?
C28_1 O29_1^b Si30_1^b 124.1(19) . . ?
O29_1^b Si30_1^b C31_1^b 112.5(13) . . ?
O29_1^b Si30_1^b C33_1^b 104.3(12) . . ?
C31_1^b Si30_1^b C33_1^b 111.5(12) . . ?
O29_1^b Si30_1^b C32_1^b 107.5(12) . . ?
C31_1^b Si30_1^b C32_1^b 109.5(12) . . ?
C33_1^b Si30_1^b C32_1^b 111.4(12) . . ?
Si30_1^b C31_1^b H31D_1^b 109.5 . . ?
Si30_1^b C31_1^b H31E_1^b 109.5 . . ?
H31D_1^b C31_1^b H31E_1^b 109.5 . . ?
Si30_1^b C31_1^b H31F_1^b 109.5 . . ?
H31D_1^b C31_1^b H31F_1^b 109.5 . . ?
H31E_1^b C31_1^b H31F_1^b 109.5 . . ?
Si30_1^b C32_1^b H32D_1^b 109.5 . . ?
Si30_1^b C32_1^b H32E_1^b 109.5 . . ?
H32D_1^b C32_1^b H32E_1^b 109.5 . . ?
Si30_1^b C32_1^b H32F_1^b 109.5 . . ?
H32D_1^b C32_1^b H32F_1^b 109.5 . . ?
H32E_1^b C32_1^b H32F_1^b 109.5 . . ?
C36_1^b C33_1^b C35_1^b 111.4(19) . . ?
C36_1^b C33_1^b C34_1^b 110(2) . . ?
C35_1^b C33_1^b C34_1^b 105.4(19) . . ?
C36_1^b C33_1^b Si30_1^b 119(2) . . ?
C35_1^b C33_1^b Si30_1^b 113(2) . . ?
C34_1^b C33_1^b Si30_1^b 97.0(19) . . ?
C33_1^b C34_1^b H34D_1^b 109.5 . . ?
C33_1^b C34_1^b H34E_1^b 109.5 . . ?
H34D_1^b C34_1^b H34E_1^b 109.5 . . ?
C33_1^b C34_1^b H34F_1^b 109.5 . . ?
H34D_1^b C34_1^b H34F_1^b 109.5 . . ?
H34E_1^b C34_1^b H34F_1^b 109.5 . . ?
C33_1^b C35_1^b H35D_1^b 109.5 . . ?
C33_1^b C35_1^b H35E_1^b 109.5 . . ?
H35D_1^b C35_1^b H35E_1^b 109.5 . . ?
C33_1^b C35_1^b H35F_1^b 109.5 . . ?
H35D_1^b C35_1^b H35F_1^b 109.5 . . ?
H35E_1^b C35_1^b H35F_1^b 109.5 . . ?
C33_1^b C36_1^b H36D_1^b 109.5 . . ?
C33_1^b C36_1^b H36E_1^b 109.5 . . ?
H36D_1^b C36_1^b H36E_1^b 109.5 . . ?
C33_1^b C36_1^b H36F_1^b 109.5 . . ?
H36D_1^b C36_1^b H36F_1^b 109.5 . . ?
H36E_1^b C36_1^b H36F_1^b 109.5 . . ?
C2_2 O1_2 K1 129.1(4) . . ?
C18_2 O19_2 C20_2 110.5(5) . . ?
C22_2 O23_2 C24_2 108.3(5) . . ?
C4_2 N3_2 C2_2 123.9(6) . . ?
C4_2 N3_2 H3_2 118.0 . . ?
C2_2 N3_2 H3_2 118.0 . . ?
C4_2 N5_2 C6_2 111.5(6) . . ?
C9_2 N8_2 C7_2 104.9(6) . . ?
C6_2 N10_2 C9_2 105.7(6) . . ?
C6_2 N10_2 C18_2 129.2(6) . . ?
C9_2 N10_2 C18_2 125.0(6) . . ?
C4_2 N11_2 H11A_2 120.0 . . ?
C4_2 N11_2 H11B_2 120.0 . . ?
H11A_2 N11_2 H11B_2 120.0 . . ?
O1_2 C2_2 N3_2 119.2(6) . . ?
O1_2 C2_2 C7_2 127.9(6) . . ?
N3_2 C2_2 C7_2 112.9(6) . . ?
N5_2 C4_2 N11_2 119.0(7) . . ?
N5_2 C4_2 N3_2 123.9(6) . . ?
N11_2 C4_2 N3_2 117.1(6) . . ?
N5_2 C6_2 C7_2 128.8(7) . . ?
N5_2 C6_2 N10_2 125.3(7) . . ?
C7_2 C6_2 N10_2 106.0(6) . . ?
C6_2 C7_2 C2_2 118.9(6) . . ?
C6_2 C7_2 N8_2 111.0(6) . . ?
C2_2 C7_2 N8_2 130.1(7) . . ?
N8_2 C9_2 N10_2 112.4(6) . . ?
N8_2 C9_2 C12_2 123.8(7) . . ?
N10_2 C9_2 C12_2 123.8(7) . . ?
C17_2 C12_2 C13_2 119.9(7) . . ?
C17_2 C12_2 C9_2 122.9(8) . . ?
C13_2 C12_2 C9_2 117.2(8) . . ?
C14_2 C13_2 C12_2 120.4(10) . . ?
C14_2 C13_2 H13_2 119.8 . . ?
C12_2 C13_2 H13_2 119.8 . . ?
C15_2 C14_2 C13_2 119.7(11) . . ?
C15_2 C14_2 H14_2 120.2 . . ?
C13_2 C14_2 H14_2 120.2 . . ?
C16_2 C15_2 C14_2 120.8(9) . . ?
C16_2 C15_2 H15_2 119.6 . . ?
C14_2 C15_2 H15_2 119.6 . . ?
C15_2 C16_2 C17_2 120.3(10) . . ?
C15_2 C16_2 H16_2 119.8 . . ?
C17_2 C16_2 H16_2 119.8 . . ?
C12_2 C17_2 C16_2 118.8(10) . . ?
C12_2 C17_2 H17_2 120.6 . . ?
C16_2 C17_2 H17_2 120.6 . . ?
O19_2 C18_2 N10_2 111.1(6) . . ?
O19_2 C18_2 C22_2 107.4(6) . . ?
N10_2 C18_2 C22_2 112.9(6) . . ?
O19_2 C18_2 H18_2 108.4 . . ?
N10_2 C18_2 H18_2 108.4 . . ?
C22_2 C18_2 H18_2 108.4 . . ?
O19_2 C20_2 C28_2 112.0(7) . . ?
O19_2 C20_2 C21_2 106.2(5) . . ?
C28_2 C20_2 C21_2 115.0(7) . . ?
O19_2 C20_2 H20_2 107.8 . . ?
C28_2 C20_2 H20_2 107.8 . . ?
C21_2 C20_2 H20_2 107.8 . . ?
O25_2^a C21_2 C22_2 108.1(7) . . ?
O25_2^b C21_2 C22_2 96.5(7) . . ?
O25_2^a C21_2 C20_2 125.4(8) . . ?
O25_2^b C21_2 C20_2 97.3(8) . . ?
C22_2 C21_2 C20_2 105.7(6) . . ?
O25_2^a C21_2 H21_2^a 105.4 . . ?
C22_2 C21_2 H21_2^a 105.4 . . ?
C20_2 C21_2 H21_2^a 105.4 . . ?
O23_2 C22_2 C21_2 106.1(6) . . ?
O23_2 C22_2 C18_2 110.6(6) . . ?
C21_2 C22_2 C18_2 105.7(6) . . ?
O23_2 C22_2 H22_2 111.4 . . ?
C21_2 C22_2 H22_2 111.4 . . ?
C18_2 C22_2 H22_2 111.4 . . ?
O25_2^b C24_2 O23_2 103.1(8) . . ?
C26_2^a C24_2 O23_2 119.4(11) . . ?
C26_2^a C24_2 O25_2^a 109.6(12) . . ?
O23_2 C24_2 O25_2^a 106.4(7) . . ?
O25_2^b C24_2 C27_2^b 119.2(12) . . ?
O23_2 C24_2 C27_2^b 99.0(12) . . ?
O25_2^b C24_2 C26_2^b 116.5(12) . . ?
O23_2 C24_2 C26_2^b 102.3(9) . . ?
C27_2^b C24_2 C26_2^b 112.7(13) . . ?
C26_2^a C24_2 C27_2^a 111.7(14) . . ?
O23_2 C24_2 C27_2^a 105.8(12) . . ?
O25_2^a C24_2 C27_2^a 102.5(12) . . ?
C21_2 O25_2^a C24_2 104.9(8) . . ?
C24_2 C26_2^a H26A_2^a 109.5 . . ?
C24_2 C26_2^a H26B_2^a 109.5 . . ?
H26A_2^a C26_2^a H26B_2^a 109.5 . . ?
C24_2 C26_2^a H26C_2^a 109.5 . . ?
H26A_2^a C26_2^a H26C_2^a 109.5 . . ?
H26B_2^a C26_2^a H26C_2^a 109.5 . . ?
C24_2 C27_2^a H27A_2^a 109.5 . . ?
C24_2 C27_2^a H27B_2^a 109.5 . . ?
H27A_2^a C27_2^a H27B_2^a 109.5 . . ?
C24_2 C27_2^a H27C_2^a 109.5 . . ?
H27A_2^a C27_2^a H27C_2^a 109.5 . . ?
H27B_2^a C27_2^a H27C_2^a 109.5 . . ?
C24_2 O25_2^b C21_2 109.2(9) . . ?
C24_2 C26_2^b H26D_2^b 109.5 . . ?
C24_2 C26_2^b H26E_2^b 109.5 . . ?
H26D_2^b C26_2^b H26E_2^b 109.5 . . ?
C24_2 C26_2^b H26F_2^b 109.5 . . ?
H26D_2^b C26_2^b H26F_2^b 109.5 . . ?
H26E_2^b C26_2^b H26F_2^b 109.5 . . ?
C24_2 C27_2^b H27D_2^b 109.5 . . ?
C24_2 C27_2^b H27E_2^b 109.5 . . ?
H27D_2^b C27_2^b H27E_2^b 109.5 . . ?
C24_2 C27_2^b H27F_2^b 109.5 . . ?
H27D_2^b C27_2^b H27F_2^b 109.5 . . ?
H27E_2^b C27_2^b H27F_2^b 109.5 . . ?
O29_2^a C28_2 C20_2 114(2) . . ?
O29_2^b C28_2 C20_2 108.9(9) . . ?
O29_2^a C28_2 H28A_2^a 108.7 . . ?
C20_2 C28_2 H28A_2^a 108.7 . . ?
O29_2^a C28_2 H28B_2^a 108.7 . . ?
C20_2 C28_2 H28B_2^a 108.7 . . ?
H28A_2^a C28_2 H28B_2^a 107.6 . . ?
O29_2^b C28_2 H28A_2^b 109.9 . . ?
C20_2 C28_2 H28A_2^b 109.9 . . ?
O29_2^b C28_2 H28B_2^b 109.9 . . ?
C20_2 C28_2 H28B_2^b 109.9 . . ?
H28A_2^b C28_2 H28B_2^b 108.3 . . ?
C28_2 O29_2^a Si30_2^a 141(3) . . ?
O29_2^a Si30_2^a C33_2^a 106.8(17) . . ?
O29_2^a Si30_2^a C31_2^a 111(2) . . ?
C33_2^a Si30_2^a C31_2^a 107.1(15) . . ?
O29_2^a Si30_2^a C32_2^a 110(2) . . ?
C33_2^a Si30_2^a C32_2^a 109.9(14) . . ?
C31_2^a Si30_2^a C32_2^a 111(2) . . ?
Si30_2^a C31_2^a H31A_2^a 109.5 . . ?
Si30_2^a C31_2^a H31B_2^a 109.5 . . ?
H31A_2^a C31_2^a H31B_2^a 109.5 . . ?
Si30_2^a C31_2^a H31C_2^a 109.5 . . ?
H31A_2^a C31_2^a H31C_2^a 109.5 . . ?
H31B_2^a C31_2^a H31C_2^a 109.5 . . ?
Si30_2^a C32_2^a H32A_2^a 109.5 . . ?
Si30_2^a C32_2^a H32B_2^a 109.5 . . ?
H32A_2^a C32_2^a H32B_2^a 109.5 . . ?
Si30_2^a C32_2^a H32C_2^a 109.5 . . ?
H32A_2^a C32_2^a H32C_2^a 109.5 . . ?
H32B_2^a C32_2^a H32C_2^a 109.5 . . ?
C35_2^a C33_2^a C36_2^a 105(2) . . ?
C35_2^a C33_2^a C34_2^a 108(2) . . ?
C36_2^a C33_2^a C34_2^a 112(3) . . ?
C35_2^a C33_2^a Si30_2^a 112(2) . . ?
C36_2^a C33_2^a Si30_2^a 109(2) . . ?
C34_2^a C33_2^a Si30_2^a 110.5(19) . . ?
C33_2^a C34_2^a H34A_2^a 109.5 . . ?
C33_2^a C34_2^a H34B_2^a 109.5 . . ?
H34A_2^a C34_2^a H34B_2^a 109.5 . . ?
C33_2^a C34_2^a H34C_2^a 109.5 . . ?
H34A_2^a C34_2^a H34C_2^a 109.5 . . ?
H34B_2^a C34_2^a H34C_2^a 109.5 . . ?
C33_2^a C35_2^a H35A_2^a 109.5 . . ?
C33_2^a C35_2^a H35B_2^a 109.5 . . ?
H35A_2^a C35_2^a H35B_2^a 109.5 . . ?
C33_2^a C35_2^a H35C_2^a 109.5 . . ?
H35A_2^a C35_2^a H35C_2^a 109.5 . . ?
H35B_2^a C35_2^a H35C_2^a 109.5 . . ?
C33_2^a C36_2^a H36A_2^a 109.5 . . ?
C33_2^a C36_2^a H36B_2^a 109.5 . . ?
H36A_2^a C36_2^a H36B_2^a 109.5 . . ?
C33_2^a C36_2^a H36C_2^a 109.5 . . ?
H36A_2^a C36_2^a H36C_2^a 109.5 . . ?
H36B_2^a C36_2^a H36C_2^a 109.5 . . ?
C28_2 O29_2^b Si30_2^b 123.6(12) . . ?
O29_2^b Si30_2^b C33_2^b 104.5(7) . . ?
O29_2^b Si30_2^b C32_2^b 107.7(7) . . ?
C33_2^b Si30_2^b C32_2^b 111.5(6) . . ?
O29_2^b Si30_2^b C31_2^b 110.9(6) . . ?
C33_2^b Si30_2^b C31_2^b 111.9(7) . . ?
C32_2^b Si30_2^b C31_2^b 110.1(7) . . ?
Si30_2^b C31_2^b H31D_2^b 109.5 . . ?
Si30_2^b C31_2^b H31E_2^b 109.5 . . ?
H31D_2^b C31_2^b H31E_2^b 109.5 . . ?
Si30_2^b C31_2^b H31F_2^b 109.5 . . ?
H31D_2^b C31_2^b H31F_2^b 109.5 . . ?
H31E_2^b C31_2^b H31F_2^b 109.5 . . ?
Si30_2^b C32_2^b H32D_2^b 109.5 . . ?
Si30_2^b C32_2^b H32E_2^b 109.5 . . ?
H32D_2^b C32_2^b H32E_2^b 109.5 . . ?
Si30_2^b C32_2^b H32F_2^b 109.5 . . ?
H32D_2^b C32_2^b H32F_2^b 109.5 . . ?
H32E_2^b C32_2^b H32F_2^b 109.5 . . ?
C35_2^b C33_2^b C34_2^b 110.0(13) . . ?
C35_2^b C33_2^b C36_2^b 108.8(12) . . ?
C34_2^b C33_2^b C36_2^b 108.5(10) . . ?
C35_2^b C33_2^b Si30_2^b 110.6(8) . . ?
C34_2^b C33_2^b Si30_2^b 110.3(9) . . ?
C36_2^b C33_2^b Si30_2^b 108.6(11) . . ?
C33_2^b C34_2^b H34D_2^b 109.5 . . ?
C33_2^b C34_2^b H34E_2^b 109.5 . . ?
H34D_2^b C34_2^b H34E_2^b 109.5 . . ?
C33_2^b C34_2^b H34F_2^b 109.5 . . ?
H34D_2^b C34_2^b H34F_2^b 109.5 . . ?
H34E_2^b C34_2^b H34F_2^b 109.5 . . ?
C33_2^b C35_2^b H35D_2^b 109.5 . . ?
C33_2^b C35_2^b H35E_2^b 109.5 . . ?
H35D_2^b C35_2^b H35E_2^b 109.5 . . ?
C33_2^b C35_2^b H35F_2^b 109.5 . . ?
H35D_2^b C35_2^b H35F_2^b 109.5 . . ?
H35E_2^b C35_2^b H35F_2^b 109.5 . . ?
C33_2^b C36_2^b H36D_2^b 109.5 . . ?
C33_2^b C36_2^b H36E_2^b 109.5 . . ?
H36D_2^b C36_2^b H36E_2^b 109.5 . . ?
C33_2^b C36_2^b H36F_2^b 109.5 . . ?
H36D_2^b C36_2^b H36F_2^b 109.5 . . ?
H36E_2^b C36_2^b H36F_2^b 109.5 . . ?
O29_3 Si30_3 C33_3 108.5(5) . . ?
O29_3 Si30_3 C31_3 108.7(7) . . ?
C33_3 Si30_3 C31_3 114.4(8) . . ?
O29_3 Si30_3 C32_3 107.8(6) . . ?
C33_3 Si30_3 C32_3 109.1(8) . . ?
C31_3 Si30_3 C32_3 108.1(10) . . ?
C2_3 O1_3 K1 129.0(5) . . ?
C18_3 O19_3 C20_3 112.2(6) . . ?
C22_3 O23_3 C24_3 107.5(8) . . ?
C24_3 O25_3 C21_3 106.9(7) . . ?
C28_3 O29_3 Si30_3 128.9(6) . . ?
C4_3 N3_3 C2_3 123.9(7) . . ?
C4_3 N3_3 H3_3 118.1 . . ?
C2_3 N3_3 H3_3 118.1 . . ?
C4_3 N5_3 C6_3 112.2(6) . . ?
C9_3 N8_3 C7_3 105.3(7) . . ?
C6_3 N10_3 C9_3 105.7(6) . . ?
C6_3 N10_3 C18_3 128.0(7) . . ?
C9_3 N10_3 C18_3 126.3(7) . . ?
C4_3 N11_3 H11A_3 120.0 . . ?
C4_3 N11_3 H11B_3 120.0 . . ?
H11A_3 N11_3 H11B_3 120.0 . . ?
O1_3 C2_3 C7_3 128.0(8) . . ?
O1_3 C2_3 N3_3 119.7(7) . . ?
C7_3 C2_3 N3_3 112.3(6) . . ?
N5_3 C4_3 N11_3 120.2(7) . . ?
N5_3 C4_3 N3_3 123.6(8) . . ?
N11_3 C4_3 N3_3 116.2(7) . . ?
N5_3 C6_3 C7_3 128.1(7) . . ?
N5_3 C6_3 N10_3 125.2(6) . . ?
C7_3 C6_3 N10_3 106.6(8) . . ?
C6_3 C7_3 N8_3 111.0(7) . . ?
C6_3 C7_3 C2_3 119.7(8) . . ?
N8_3 C7_3 C2_3 129.3(7) . . ?
N8_3 C9_3 N10_3 111.4(7) . . ?
N8_3 C9_3 C12_3 122.5(7) . . ?
N10_3 C9_3 C12_3 126.0(6) . . ?
C13_3 C12_3 C17_3 120.1(8) . . ?
C13_3 C12_3 C9_3 117.7(7) . . ?
C17_3 C12_3 C9_3 122.0(8) . . ?
C12_3 C13_3 C14_3 119.7(8) . . ?
C12_3 C13_3 H13_3 120.1 . . ?
C14_3 C13_3 H13_3 120.1 . . ?
C15_3 C14_3 C13_3 120.5(10) . . ?
C15_3 C14_3 H14_3 119.7 . . ?
C13_3 C14_3 H14_3 119.7 . . ?
C16_3 C15_3 C14_3 120.2(10) . . ?
C16_3 C15_3 H15_3 119.9 . . ?
C14_3 C15_3 H15_3 119.9 . . ?
C15_3 C16_3 C17_3 120.4(9) . . ?
C15_3 C16_3 H16_3 119.8 . . ?
C17_3 C16_3 H16_3 119.8 . . ?
C12_3 C17_3 C16_3 119.0(9) . . ?
C12_3 C17_3 H17_3 120.5 . . ?
C16_3 C17_3 H17_3 120.5 . . ?
O19_3 C18_3 N10_3 109.4(6) . . ?
O19_3 C18_3 C22_3 108.5(7) . . ?
N10_3 C18_3 C22_3 114.0(6) . . ?
O19_3 C18_3 H18_3 108.3 . . ?
N10_3 C18_3 H18_3 108.3 . . ?
C22_3 C18_3 H18_3 108.3 . . ?
O19_3 C20_3 C28_3 108.5(7) . . ?
O19_3 C20_3 C21_3 107.3(7) . . ?
C28_3 C20_3 C21_3 115.0(8) . . ?
O19_3 C20_3 H20_3 108.6 . . ?
C28_3 C20_3 H20_3 108.6 . . ?
C21_3 C20_3 H20_3 108.6 . . ?
O25_3 C21_3 C20_3 114.3(7) . . ?
O25_3 C21_3 C22_3 105.9(7) . . ?
C20_3 C21_3 C22_3 106.9(7) . . ?
O25_3 C21_3 H21_3 109.9 . . ?
C20_3 C21_3 H21_3 109.9 . . ?
C22_3 C21_3 H21_3 109.9 . . ?
O23_3 C22_3 C18_3 114.3(7) . . ?
O23_3 C22_3 C21_3 104.0(6) . . ?
C18_3 C22_3 C21_3 105.0(7) . . ?
O23_3 C22_3 H22_3 111.1 . . ?
C18_3 C22_3 H22_3 111.1 . . ?
C21_3 C22_3 H22_3 111.1 . . ?
O25_3 C24_3 O23_3 106.7(7) . . ?
O25_3 C24_3 C27_3 112.5(11) . . ?
O23_3 C24_3 C27_3 111.9(10) . . ?
O25_3 C24_3 C26_3 108.8(9) . . ?
O23_3 C24_3 C26_3 104.8(9) . . ?
C27_3 C24_3 C26_3 111.7(9) . . ?
C24_3 C26_3 H26A_3 109.5 . . ?
C24_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
C24_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C24_3 C27_3 H27A_3 109.5 . . ?
C24_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
C24_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
O29_3 C28_3 C20_3 108.8(8) . . ?
O29_3 C28_3 H28A_3 109.9 . . ?
C20_3 C28_3 H28A_3 109.9 . . ?
O29_3 C28_3 H28B_3 109.9 . . ?
C20_3 C28_3 H28B_3 109.9 . . ?
H28A_3 C28_3 H28B_3 108.3 . . ?
Si30_3 C31_3 H31A_3 109.5 . . ?
Si30_3 C31_3 H31B_3 109.5 . . ?
H31A_3 C31_3 H31B_3 109.5 . . ?
Si30_3 C31_3 H31C_3 109.5 . . ?
H31A_3 C31_3 H31C_3 109.5 . . ?
H31B_3 C31_3 H31C_3 109.5 . . ?
Si30_3 C32_3 H32A_3 109.5 . . ?
Si30_3 C32_3 H32B_3 109.5 . . ?
H32A_3 C32_3 H32B_3 109.5 . . ?
Si30_3 C32_3 H32C_3 109.5 . . ?
H32A_3 C32_3 H32C_3 109.5 . . ?
H32B_3 C32_3 H32C_3 109.5 . . ?
C35_3 C33_3 C36_3 108.6(11) . . ?
C35_3 C33_3 C34_3 109.3(13) . . ?
C36_3 C33_3 C34_3 109.6(14) . . ?
C35_3 C33_3 Si30_3 110.7(10) . . ?
C36_3 C33_3 Si30_3 110.3(12) . . ?
C34_3 C33_3 Si30_3 108.4(9) . . ?
C33_3 C34_3 H34A_3 109.5 . . ?
C33_3 C34_3 H34B_3 109.5 . . ?
H34A_3 C34_3 H34B_3 109.5 . . ?
C33_3 C34_3 H34C_3 109.5 . . ?
H34A_3 C34_3 H34C_3 109.5 . . ?
H34B_3 C34_3 H34C_3 109.5 . . ?
C33_3 C35_3 H35A_3 109.5 . . ?
C33_3 C35_3 H35B_3 109.5 . . ?
H35A_3 C35_3 H35B_3 109.5 . . ?
C33_3 C35_3 H35C_3 109.5 . . ?
H35A_3 C35_3 H35C_3 109.5 . . ?
H35B_3 C35_3 H35C_3 109.5 . . ?
C33_3 C36_3 H36A_3 109.5 . . ?
C33_3 C36_3 H36B_3 109.5 . . ?
H36A_3 C36_3 H36B_3 109.5 . . ?
C33_3 C36_3 H36C_3 109.5 . . ?
H36A_3 C36_3 H36C_3 109.5 . . ?
H36B_3 C36_3 H36C_3 109.5 . . ?
C2_4 O1_4 K1 130.2(4) . . ?
C18_4 O19_4 C20_4 110.7(6) . . ?
C24_4 O23_4 C22_4 108.4(9) . . ?
C24_4 O25_4 C21_4 108.8(7) . . ?
C4_4 N3_4 C2_4 125.7(5) . . ?
C4_4 N3_4 H3_4 117.1 . . ?
C2_4 N3_4 H3_4 117.1 . . ?
C6_4 N5_4 C4_4 112.3(5) . . ?
C9_4 N8_4 C7_4 103.8(6) . . ?
C6_4 N10_4 C9_4 105.3(5) . . ?
C6_4 N10_4 C18_4 128.2(6) . . ?
C9_4 N10_4 C18_4 126.2(6) . . ?
C4_4 N11_4 H11A_4 120.0 . . ?
C4_4 N11_4 H11B_4 120.0 . . ?
H11A_4 N11_4 H11B_4 120.0 . . ?
O1_4 C2_4 N3_4 121.3(6) . . ?
O1_4 C2_4 C7_4 127.1(6) . . ?
N3_4 C2_4 C7_4 111.6(6) . . ?
N11_4 C4_4 N5_4 119.7(6) . . ?
N11_4 C4_4 N3_4 117.7(6) . . ?
N5_4 C4_4 N3_4 122.6(6) . . ?
N5_4 C6_4 C7_4 129.2(6) . . ?
N5_4 C6_4 N10_4 125.2(6) . . ?
C7_4 C6_4 N10_4 105.6(6) . . ?
C6_4 C7_4 N8_4 112.0(6) . . ?
C6_4 C7_4 C2_4 118.5(6) . . ?
N8_4 C7_4 C2_4 129.5(6) . . ?
N8_4 C9_4 N10_4 113.2(6) . . ?
N8_4 C9_4 C12_4 122.2(6) . . ?
N10_4 C9_4 C12_4 124.5(6) . . ?
C13_4 C12_4 C17_4 120.2(8) . . ?
C13_4 C12_4 C9_4 118.2(7) . . ?
C17_4 C12_4 C9_4 121.6(8) . . ?
C12_4 C13_4 C14_4 120.5(9) . . ?
C12_4 C13_4 H13_4 119.7 . . ?
C14_4 C13_4 H13_4 119.7 . . ?
C13_4 C14_4 C15_4 119.4(11) . . ?
C13_4 C14_4 H14_4 120.3 . . ?
C15_4 C14_4 H14_4 120.3 . . ?
C16_4 C15_4 C14_4 119.9(9) . . ?
C16_4 C15_4 H15_4 120.0 . . ?
C14_4 C15_4 H15_4 120.0 . . ?
C15_4 C16_4 C17_4 120.7(10) . . ?
C15_4 C16_4 H16_4 119.7 . . ?
C17_4 C16_4 H16_4 119.7 . . ?
C12_4 C17_4 C16_4 119.2(10) . . ?
C12_4 C17_4 H17_4 120.4 . . ?
C16_4 C17_4 H17_4 120.4 . . ?
O19_4 C18_4 N10_4 110.5(7) . . ?
O19_4 C18_4 C22_4 108.0(7) . . ?
N10_4 C18_4 C22_4 112.7(5) . . ?
O19_4 C18_4 H18_4 108.5 . . ?
N10_4 C18_4 H18_4 108.5 . . ?
C22_4 C18_4 H18_4 108.5 . . ?
O19_4 C20_4 C28_4 110.3(8) . . ?
O19_4 C20_4 C21_4 107.3(8) . . ?
C28_4 C20_4 C21_4 114.2(8) . . ?
O19_4 C20_4 H20_4 108.3 . . ?
C28_4 C20_4 H20_4 108.3 . . ?
C21_4 C20_4 H20_4 108.3 . . ?
O25_4 C21_4 C22_4 102.6(8) . . ?
O25_4 C21_4 C20_4 113.8(7) . . ?
C22_4 C21_4 C20_4 106.6(7) . . ?
O25_4 C21_4 H21_4 111.1 . . ?
C22_4 C21_4 H21_4 111.1 . . ?
C20_4 C21_4 H21_4 111.1 . . ?
O23_4 C22_4 C21_4 107.7(7) . . ?
O23_4 C22_4 C18_4 113.2(7) . . ?
C21_4 C22_4 C18_4 104.7(7) . . ?
O23_4 C22_4 H22_4 110.3 . . ?
C21_4 C22_4 H22_4 110.3 . . ?
C18_4 C22_4 H22_4 110.3 . . ?
O23_4 C24_4 O25_4 104.4(7) . . ?
O23_4 C24_4 C27_4 110.3(9) . . ?
O25_4 C24_4 C27_4 114.6(12) . . ?
O23_4 C24_4 C26_4 106.1(11) . . ?
O25_4 C24_4 C26_4 108.8(10) . . ?
C27_4 C24_4 C26_4 112.0(9) . . ?
C24_4 C26_4 H26A_4 109.5 . . ?
C24_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
C24_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
C24_4 C27_4 H27A_4 109.5 . . ?
C24_4 C27_4 H27B_4 109.5 . . ?
H27A_4 C27_4 H27B_4 109.5 . . ?
C24_4 C27_4 H27C_4 109.5 . . ?
H27A_4 C27_4 H27C_4 109.5 . . ?
H27B_4 C27_4 H27C_4 109.5 . . ?
O29_4^a C28_4 C20_4 102.9(12) . . ?
O29_4^b C28_4 C20_4 121.1(13) . . ?
O29_4^a C28_4 H28A_4^a 111.2 . . ?
C20_4 C28_4 H28A_4^a 111.2 . . ?
O29_4^a C28_4 H28B_4^a 111.2 . . ?
C20_4 C28_4 H28B_4^a 111.2 . . ?
H28A_4^a C28_4 H28B_4^a 109.1 . . ?
O29_4^b C28_4 H28A_4^b 107.0 . . ?
C20_4 C28_4 H28A_4^b 107.0 . . ?
O29_4^b C28_4 H28B_4^b 107.0 . . ?
C20_4 C28_4 H28B_4^b 107.0 . . ?
H28A_4^b C28_4 H28B_4^b 106.8 . . ?
C28_4 O29_4^a Si30_4^a 125.8(17) . . ?
O29_4^a Si30_4^a C32_4^a 112.2(12) . . ?
O29_4^a Si30_4^a C31_4^a 111.9(10) . . ?
C32_4^a Si30_4^a C31_4^a 115.4(13) . . ?
O29_4^a Si30_4^a C33_4^a 100.6(11) . . ?
C32_4^a Si30_4^a C33_4^a 107.2(9) . . ?
C31_4^a Si30_4^a C33_4^a 108.3(10) . . ?
Si30_4^a C31_4^a H31A_4^a 109.5 . . ?
Si30_4^a C31_4^a H31B_4^a 109.5 . . ?
H31A_4^a C31_4^a H31B_4^a 109.5 . . ?
Si30_4^a C31_4^a H31C_4^a 109.5 . . ?
H31A_4^a C31_4^a H31C_4^a 109.5 . . ?
H31B_4^a C31_4^a H31C_4^a 109.5 . . ?
Si30_4^a C32_4^a H32A_4^a 109.5 . . ?
Si30_4^a C32_4^a H32B_4^a 109.5 . . ?
H32A_4^a C32_4^a H32B_4^a 109.5 . . ?
Si30_4^a C32_4^a H32C_4^a 109.5 . . ?
H32A_4^a C32_4^a H32C_4^a 109.5 . . ?
H32B_4^a C32_4^a H32C_4^a 109.5 . . ?
C34_4^a C33_4^a C36_4^a 111(2) . . ?
C34_4^a C33_4^a C35_4^a 112(2) . . ?
C36_4^a C33_4^a C35_4^a 104(2) . . ?
C34_4^a C33_4^a Si30_4^a 107.8(14) . . ?
C36_4^a C33_4^a Si30_4^a 113.8(16) . . ?
C35_4^a C33_4^a Si30_4^a 108.4(12) . . ?
C33_4^a C34_4^a H34A_4^a 109.5 . . ?
C33_4^a C34_4^a H34B_4^a 109.5 . . ?
H34A_4^a C34_4^a H34B_4^a 109.5 . . ?
C33_4^a C34_4^a H34C_4^a 109.5 . . ?
H34A_4^a C34_4^a H34C_4^a 109.5 . . ?
H34B_4^a C34_4^a H34C_4^a 109.5 . . ?
C33_4^a C35_4^a H35A_4^a 109.5 . . ?
C33_4^a C35_4^a H35B_4^a 109.5 . . ?
H35A_4^a C35_4^a H35B_4^a 109.5 . . ?
C33_4^a C35_4^a H35C_4^a 109.5 . . ?
H35A_4^a C35_4^a H35C_4^a 109.5 . . ?
H35B_4^a C35_4^a H35C_4^a 109.5 . . ?
C33_4^a C36_4^a H36A_4^a 109.5 . . ?
C33_4^a C36_4^a H36B_4^a 109.5 . . ?
H36A_4^a C36_4^a H36B_4^a 109.5 . . ?
C33_4^a C36_4^a H36C_4^a 109.5 . . ?
H36A_4^a C36_4^a H36C_4^a 109.5 . . ?
H36B_4^a C36_4^a H36C_4^a 109.5 . . ?
C28_4 O29_4^b Si30_4^b 136.9(15) . . ?
O29_4^b Si30_4^b C33_4^b 104.4(11) . . ?
O29_4^b Si30_4^b C31_4^b 108.1(11) . . ?
C33_4^b Si30_4^b C31_4^b 112.6(15) . . ?
O29_4^b Si30_4^b C32_4^b 110.4(17) . . ?
C33_4^b Si30_4^b C32_4^b 113.9(14) . . ?
C31_4^b Si30_4^b C32_4^b 107.3(16) . . ?
Si30_4^b C31_4^b H31D_4^b 109.5 . . ?
Si30_4^b C31_4^b H31E_4^b 109.5 . . ?
H31D_4^b C31_4^b H31E_4^b 109.5 . . ?
Si30_4^b C31_4^b H31F_4^b 109.5 . . ?
H31D_4^b C31_4^b H31F_4^b 109.5 . . ?
H31E_4^b C31_4^b H31F_4^b 109.5 . . ?
Si30_4^b C32_4^b H32D_4^b 109.5 . . ?
Si30_4^b C32_4^b H32E_4^b 109.5 . . ?
H32D_4^b C32_4^b H32E_4^b 109.5 . . ?
Si30_4^b C32_4^b H32F_4^b 109.5 . . ?
H32D_4^b C32_4^b H32F_4^b 109.5 . . ?
H32E_4^b C32_4^b H32F_4^b 109.5 . . ?
C34_4^b C33_4^b C35_4^b 111(2) . . ?
C34_4^b C33_4^b C36_4^b 107(2) . . ?
C35_4^b C33_4^b C36_4^b 104.6(18) . . ?
C34_4^b C33_4^b Si30_4^b 109.9(16) . . ?
C35_4^b C33_4^b Si30_4^b 110.9(15) . . ?
C36_4^b C33_4^b Si30_4^b 113.4(18) . . ?
C33_4^b C34_4^b H34D_4^b 109.5 . . ?
C33_4^b C34_4^b H34E_4^b 109.5 . . ?
H34D_4^b C34_4^b H34E_4^b 109.5 . . ?
C33_4^b C34_4^b H34F_4^b 109.5 . . ?
H34D_4^b C34_4^b H34F_4^b 109.5 . . ?
H34E_4^b C34_4^b H34F_4^b 109.5 . . ?
C33_4^b C35_4^b H35D_4^b 109.5 . . ?
C33_4^b C35_4^b H35E_4^b 109.5 . . ?
H35D_4^b C35_4^b H35E_4^b 109.5 . . ?
C33_4^b C35_4^b H35F_4^b 109.5 . . ?
H35D_4^b C35_4^b H35F_4^b 109.5 . . ?
H35E_4^b C35_4^b H35F_4^b 109.5 . . ?
C33_4^b C36_4^b H36D_4^b 109.5 . . ?
C33_4^b C36_4^b H36E_4^b 109.5 . . ?
H36D_4^b C36_4^b H36E_4^b 109.5 . . ?
C33_4^b C36_4^b H36F_4^b 109.5 . . ?
H36D_4^b C36_4^b H36F_4^b 109.5 . . ?
H36E_4^b C36_4^b H36F_4^b 109.5 . . ?
C2_5 O1_5 K1 132.9(5) . . ?
C18_5 O19_5 C20_5 110.4(9) . . ?
C24_5 O23_5 C22_5 108.4(7) . . ?
C24_5 O25_5 C21_5 107.9(7) . . ?
C4_5 N3_5 C2_5 124.3(6) . . ?
C4_5 N3_5 H3_5 117.9 . . ?
C2_5 N3_5 H3_5 117.9 . . ?
C4_5 N5_5 C6_5 113.4(6) . . ?
C9_5 N8_5 C7_5 104.7(6) . . ?
C6_5 N10_5 C9_5 106.5(6) . . ?
C6_5 N10_5 C18_5 127.7(7) . . ?
C9_5 N10_5 C18_5 125.6(7) . . ?
C4_5 N11_5 H11A_5 120.0 . . ?
C4_5 N11_5 H11B_5 120.0 . . ?
H11A_5 N11_5 H11B_5 120.0 . . ?
O1_5 C2_5 N3_5 118.7(7) . . ?
O1_5 C2_5 C7_5 127.9(8) . . ?
N3_5 C2_5 C7_5 113.4(6) . . ?
N11_5 C4_5 N5_5 119.5(6) . . ?
N11_5 C4_5 N3_5 118.1(7) . . ?
N5_5 C4_5 N3_5 122.4(7) . . ?
N5_5 C6_5 C7_5 127.4(7) . . ?
N5_5 C6_5 N10_5 126.4(6) . . ?
C7_5 C6_5 N10_5 106.2(7) . . ?
C6_5 C7_5 C2_5 119.0(7) . . ?
C6_5 C7_5 N8_5 110.7(6) . . ?
C2_5 C7_5 N8_5 130.3(7) . . ?
N8_5 C9_5 N10_5 111.9(7) . . ?
N8_5 C9_5 C12_5 121.9(7) . . ?
N10_5 C9_5 C12_5 126.3(7) . . ?
C13_5 C12_5 C17_5 122.0(9) . . ?
C13_5 C12_5 C9_5 117.7(8) . . ?
C17_5 C12_5 C9_5 120.1(9) . . ?
C14_5 C13_5 C12_5 119.7(11) . . ?
C14_5 C13_5 H13_5 120.2 . . ?
C12_5 C13_5 H13_5 120.2 . . ?
C13_5 C14_5 C15_5 120.2(12) . . ?
C13_5 C14_5 H14_5 119.9 . . ?
C15_5 C14_5 H14_5 119.9 . . ?
C16_5 C15_5 C14_5 121.2(11) . . ?
C16_5 C15_5 H15_5 119.4 . . ?
C14_5 C15_5 H15_5 119.4 . . ?
C15_5 C16_5 C17_5 119.2(12) . . ?
C15_5 C16_5 H16_5 120.4 . . ?
C17_5 C16_5 H16_5 120.4 . . ?
C12_5 C17_5 C16_5 117.5(11) . . ?
C12_5 C17_5 H17_5 121.2 . . ?
C16_5 C17_5 H17_5 121.2 . . ?
O19_5 C18_5 N10_5 112.7(8) . . ?
O19_5 C18_5 C22_5 106.5(7) . . ?
N10_5 C18_5 C22_5 115.0(7) . . ?
O19_5 C18_5 H18_5 107.5 . . ?
N10_5 C18_5 H18_5 107.5 . . ?
C22_5 C18_5 H18_5 107.5 . . ?
O19_5 C20_5 C21_5 106.9(9) . . ?
O19_5 C20_5 C28_5 103.4(10) . . ?
C21_5 C20_5 C28_5 122.0(12) . . ?
O19_5 C20_5 H20_5 107.9 . . ?
C21_5 C20_5 H20_5 107.9 . . ?
C28_5 C20_5 H20_5 107.9 . . ?
O25_5 C21_5 C20_5 114.6(8) . . ?
O25_5 C21_5 C22_5 105.8(8) . . ?
C20_5 C21_5 C22_5 105.6(8) . . ?
O25_5 C21_5 H21_5 110.2 . . ?
C20_5 C21_5 H21_5 110.2 . . ?
C22_5 C21_5 H21_5 110.2 . . ?
O23_5 C22_5 C21_5 105.1(6) . . ?
O23_5 C22_5 C18_5 111.0(7) . . ?
C21_5 C22_5 C18_5 105.0(8) . . ?
O23_5 C22_5 H22_5 111.8 . . ?
C21_5 C22_5 H22_5 111.8 . . ?
C18_5 C22_5 H22_5 111.8 . . ?
O25_5 C24_5 O23_5 109.7(7) . . ?
O25_5 C24_5 C26_5 115.4(11) . . ?
O23_5 C24_5 C26_5 108.6(11) . . ?
O25_5 C24_5 C27_5 109.7(13) . . ?
O23_5 C24_5 C27_5 103.9(11) . . ?
C26_5 C24_5 C27_5 109.0(13) . . ?
C24_5 C26_5 H26A_5 109.5 . . ?
C24_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
C24_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
C24_5 C27_5 H27A_5 109.5 . . ?
C24_5 C27_5 H27B_5 109.5 . . ?
H27A_5 C27_5 H27B_5 109.5 . . ?
C24_5 C27_5 H27C_5 109.5 . . ?
H27A_5 C27_5 H27C_5 109.5 . . ?
H27B_5 C27_5 H27C_5 109.5 . . ?
O29_5^a C28_5 C20_5 116.4(13) . . ?
O29_5^b C28_5 C20_5 101.7(16) . . ?
O29_5^a C28_5 H28A_5^a 108.2 . . ?
C20_5 C28_5 H28A_5^a 108.2 . . ?
O29_5^a C28_5 H28B_5^a 108.2 . . ?
C20_5 C28_5 H28B_5^a 108.2 . . ?
H28A_5^a C28_5 H28B_5^a 107.3 . . ?
O29_5^b C28_5 H28A_5^b 111.4 . . ?
C20_5 C28_5 H28A_5^b 111.4 . . ?
O29_5^b C28_5 H28B_5^b 111.4 . . ?
C20_5 C28_5 H28B_5^b 111.4 . . ?
H28A_5^b C28_5 H28B_5^b 109.3 . . ?
C28_5 O29_5^a Si30_5^a 129.0(14) . . ?
O29_5^a Si30_5^a C33_5^a 105.3(8) . . ?
O29_5^a Si30_5^a C32_5^a 108.0(11) . . ?
C33_5^a Si30_5^a C32_5^a 110.0(10) . . ?
O29_5^a Si30_5^a C31_5^a 107.4(9) . . ?
C33_5^a Si30_5^a C31_5^a 113.0(11) . . ?
C32_5^a Si30_5^a C31_5^a 112.7(11) . . ?
Si30_5^a C31_5^a H31A_5^a 109.5 . . ?
Si30_5^a C31_5^a H31B_5^a 109.5 . . ?
H31A_5^a C31_5^a H31B_5^a 109.5 . . ?
Si30_5^a C31_5^a H31C_5^a 109.5 . . ?
H31A_5^a C31_5^a H31C_5^a 109.5 . . ?
H31B_5^a C31_5^a H31C_5^a 109.5 . . ?
Si30_5^a C32_5^a H32A_5^a 109.5 . . ?
Si30_5^a C32_5^a H32B_5^a 109.5 . . ?
H32A_5^a C32_5^a H32B_5^a 109.5 . . ?
Si30_5^a C32_5^a H32C_5^a 109.5 . . ?
H32A_5^a C32_5^a H32C_5^a 109.5 . . ?
H32B_5^a C32_5^a H32C_5^a 109.5 . . ?
C34_5^a C33_5^a C36_5^a 108.6(16) . . ?
C34_5^a C33_5^a C35_5^a 109.1(14) . . ?
C36_5^a C33_5^a C35_5^a 110.0(18) . . ?
C34_5^a C33_5^a Si30_5^a 107.8(14) . . ?
C36_5^a C33_5^a Si30_5^a 111.9(12) . . ?
C35_5^a C33_5^a Si30_5^a 109.4(12) . . ?
C33_5^a C34_5^a H34A_5^a 109.5 . . ?
C33_5^a C34_5^a H34B_5^a 109.5 . . ?
H34A_5^a C34_5^a H34B_5^a 109.5 . . ?
C33_5^a C34_5^a H34C_5^a 109.5 . . ?
H34A_5^a C34_5^a H34C_5^a 109.5 . . ?
H34B_5^a C34_5^a H34C_5^a 109.5 . . ?
C33_5^a C35_5^a H35A_5^a 109.5 . . ?
C33_5^a C35_5^a H35B_5^a 109.5 . . ?
H35A_5^a C35_5^a H35B_5^a 109.5 . . ?
C33_5^a C35_5^a H35C_5^a 109.5 . . ?
H35A_5^a C35_5^a H35C_5^a 109.5 . . ?
H35B_5^a C35_5^a H35C_5^a 109.5 . . ?
C33_5^a C36_5^a H36A_5^a 109.5 . . ?
C33_5^a C36_5^a H36B_5^a 109.5 . . ?
H36A_5^a C36_5^a H36B_5^a 109.5 . . ?
C33_5^a C36_5^a H36C_5^a 109.5 . . ?
H36A_5^a C36_5^a H36C_5^a 109.5 . . ?
H36B_5^a C36_5^a H36C_5^a 109.5 . . ?
C28_5 O29_5^b Si30_5^b 120(2) . . ?
O29_5^b Si30_5^b C32_5^b 111.2(19) . . ?
O29_5^b Si30_5^b C31_5^b 110(2) . . ?
C32_5^b Si30_5^b C31_5^b 109(2) . . ?
O29_5^b Si30_5^b C33_5^b 102(2) . . ?
C32_5^b Si30_5^b C33_5^b 112.1(18) . . ?
C31_5^b Si30_5^b C33_5^b 112(2) . . ?
Si30_5^b C31_5^b H31D_5^b 109.5 . . ?
Si30_5^b C31_5^b H31E_5^b 109.5 . . ?
H31D_5^b C31_5^b H31E_5^b 109.5 . . ?
Si30_5^b C31_5^b H31F_5^b 109.5 . . ?
H31D_5^b C31_5^b H31F_5^b 109.5 . . ?
H31E_5^b C31_5^b H31F_5^b 109.5 . . ?
Si30_5^b C32_5^b H32D_5^b 109.5 . . ?
Si30_5^b C32_5^b H32E_5^b 109.5 . . ?
H32D_5^b C32_5^b H32E_5^b 109.5 . . ?
Si30_5^b C32_5^b H32F_5^b 109.5 . . ?
H32D_5^b C32_5^b H32F_5^b 109.5 . . ?
H32E_5^b C32_5^b H32F_5^b 109.5 . . ?
C35_5^b C33_5^b C36_5^b 112(3) . . ?
C35_5^b C33_5^b C34_5^b 110(3) . . ?
C36_5^b C33_5^b C34_5^b 112(3) . . ?
C35_5^b C33_5^b Si30_5^b 108(3) . . ?
C36_5^b C33_5^b Si30_5^b 105(3) . . ?
C34_5^b C33_5^b Si30_5^b 110(3) . . ?
C33_5^b C34_5^b H34D_5^b 109.5 . . ?
C33_5^b C34_5^b H34E_5^b 109.5 . . ?
H34D_5^b C34_5^b H34E_5^b 109.5 . . ?
C33_5^b C34_5^b H34F_5^b 109.5 . . ?
H34D_5^b C34_5^b H34F_5^b 109.5 . . ?
H34E_5^b C34_5^b H34F_5^b 109.5 . . ?
C33_5^b C35_5^b H35D_5^b 109.5 . . ?
C33_5^b C35_5^b H35E_5^b 109.5 . . ?
H35D_5^b C35_5^b H35E_5^b 109.5 . . ?
C33_5^b C35_5^b H35F_5^b 109.5 . . ?
H35D_5^b C35_5^b H35F_5^b 109.5 . . ?
H35E_5^b C35_5^b H35F_5^b 109.5 . . ?
C33_5^b C36_5^b H36D_5^b 109.5 . . ?
C33_5^b C36_5^b H36E_5^b 109.5 . . ?
H36D_5^b C36_5^b H36E_5^b 109.5 . . ?
C33_5^b C36_5^b H36F_5^b 109.5 . . ?
H36D_5^b C36_5^b H36F_5^b 109.5 . . ?
H36E_5^b C36_5^b H36F_5^b 109.5 . . ?
C2_6 O1_6 K1 129.0(4) . . ?
C18_6 O19_6 C20_6 111.6(6) . . ?
C24_6 O23_6 C22_6 110.5(7) . . ?
C21_6 O25_6 C24_6 109.8(7) . . ?
C2_6 N3_6 C4_6 124.7(6) . . ?
C2_6 N3_6 H3_6 117.7 . . ?
C4_6 N3_6 H3_6 117.7 . . ?
C4_6 N5_6 C6_6 112.9(6) . . ?
C9_6 N8_6 C7_6 105.4(5) . . ?
C6_6 N10_6 C9_6 106.3(5) . . ?
C6_6 N10_6 C18_6 127.0(6) . . ?
C9_6 N10_6 C18_6 126.2(6) . . ?
C4_6 N11_6 H11A_6 120.0 . . ?
C4_6 N11_6 H11B_6 120.0 . . ?
H11A_6 N11_6 H11B_6 120.0 . . ?
O1_6 C2_6 N3_6 120.6(6) . . ?
O1_6 C2_6 C7_6 127.5(6) . . ?
N3_6 C2_6 C7_6 111.9(6) . . ?
N5_6 C4_6 N11_6 119.8(6) . . ?
N5_6 C4_6 N3_6 123.5(6) . . ?
N11_6 C4_6 N3_6 116.7(6) . . ?
N5_6 C6_6 N10_6 127.1(6) . . ?
N5_6 C6_6 C7_6 127.3(6) . . ?
N10_6 C6_6 C7_6 105.5(6) . . ?
N8_6 C7_6 C6_6 111.0(5) . . ?
N8_6 C7_6 C2_6 129.4(6) . . ?
C6_6 C7_6 C2_6 119.5(6) . . ?
N8_6 C9_6 N10_6 111.8(5) . . ?
N8_6 C9_6 C12_6 122.4(6) . . ?
N10_6 C9_6 C12_6 125.8(6) . . ?
C13_6 C12_6 C17_6 119.2(6) . . ?
C13_6 C12_6 C9_6 117.8(6) . . ?
C17_6 C12_6 C9_6 123.0(6) . . ?
C12_6 C13_6 C14_6 120.6(7) . . ?
C12_6 C13_6 H13_6 119.7 . . ?
C14_6 C13_6 H13_6 119.7 . . ?
C13_6 C14_6 C15_6 119.3(7) . . ?
C13_6 C14_6 H14_6 120.3 . . ?
C15_6 C14_6 H14_6 120.3 . . ?
C16_6 C15_6 C14_6 119.5(7) . . ?
C16_6 C15_6 H15_6 120.2 . . ?
C14_6 C15_6 H15_6 120.2 . . ?
C15_6 C16_6 C17_6 120.7(7) . . ?
C15_6 C16_6 H16_6 119.7 . . ?
C17_6 C16_6 H16_6 119.7 . . ?
C12_6 C17_6 C16_6 120.6(7) . . ?
C12_6 C17_6 H17_6 119.7 . . ?
C16_6 C17_6 H17_6 119.7 . . ?
O19_6 C18_6 N10_6 109.8(6) . . ?
O19_6 C18_6 C22_6 107.0(6) . . ?
N10_6 C18_6 C22_6 115.8(6) . . ?
O19_6 C18_6 H18_6 108.0 . . ?
N10_6 C18_6 H18_6 108.0 . . ?
C22_6 C18_6 H18_6 108.0 . . ?
O19_6 C20_6 C28_6 108.3(8) . . ?
O19_6 C20_6 C21_6 107.2(6) . . ?
C28_6 C20_6 C21_6 112.2(8) . . ?
O19_6 C20_6 H20_6 109.7 . . ?
C28_6 C20_6 H20_6 109.7 . . ?
C21_6 C20_6 H20_6 109.7 . . ?
O25_6 C21_6 C22_6 106.2(8) . . ?
O25_6 C21_6 C20_6 114.5(10) . . ?
C22_6 C21_6 C20_6 104.3(7) . . ?
O25_6 C21_6 H21_6 110.5 . . ?
C22_6 C21_6 H21_6 110.5 . . ?
C20_6 C21_6 H21_6 110.5 . . ?
O23_6 C22_6 C21_6 102.4(7) . . ?
O23_6 C22_6 C18_6 106.5(7) . . ?
C21_6 C22_6 C18_6 108.3(7) . . ?
O23_6 C22_6 H22_6 113.0 . . ?
C21_6 C22_6 H22_6 113.0 . . ?
C18_6 C22_6 H22_6 113.0 . . ?
O23_6 C24_6 O25_6 104.2(7) . . ?
O23_6 C24_6 C26_6 113.9(12) . . ?
O25_6 C24_6 C26_6 105.7(12) . . ?
O23_6 C24_6 C27_6 118.6(11) . . ?
O25_6 C24_6 C27_6 103.8(13) . . ?
C26_6 C24_6 C27_6 109.1(12) . . ?
C24_6 C26_6 H26A_6 109.5 . . ?
C24_6 C26_6 H26B_6 109.5 . . ?
H26A_6 C26_6 H26B_6 109.5 . . ?
C24_6 C26_6 H26C_6 109.5 . . ?
H26A_6 C26_6 H26C_6 109.5 . . ?
H26B_6 C26_6 H26C_6 109.5 . . ?
C24_6 C27_6 H27A_6 109.5 . . ?
C24_6 C27_6 H27B_6 109.5 . . ?
H27A_6 C27_6 H27B_6 109.5 . . ?
C24_6 C27_6 H27C_6 109.5 . . ?
H27A_6 C27_6 H27C_6 109.5 . . ?
H27B_6 C27_6 H27C_6 109.5 . . ?
O29_6^a C28_6 C20_6 109.4(11) . . ?
O29_6^b C28_6 C20_6 105.9(17) . . ?
O29_6^a C28_6 H28A_6^a 109.8 . . ?
C20_6 C28_6 H28A_6^a 109.8 . . ?
O29_6^a C28_6 H28B_6^a 109.8 . . ?
C20_6 C28_6 H28B_6^a 109.8 . . ?
H28A_6^a C28_6 H28B_6^a 108.2 . . ?
O29_6^b C28_6 H28A_6^b 110.6 . . ?
C20_6 C28_6 H28A_6^b 110.6 . . ?
O29_6^b C28_6 H28B_6^b 110.6 . . ?
C20_6 C28_6 H28B_6^b 110.6 . . ?
H28A_6^b C28_6 H28B_6^b 108.7 . . ?
C28_6 O29_6^a Si30_6^a 123.7(11) . . ?
O29_6^a Si30_6^a C31_6^a 114.1(11) . . ?
O29_6^a Si30_6^a C32_6^a 109.7(11) . . ?
C31_6^a Si30_6^a C32_6^a 111.2(13) . . ?
O29_6^a Si30_6^a C33_6^a 100.7(11) . . ?
C31_6^a Si30_6^a C33_6^a 112.2(14) . . ?
C32_6^a Si30_6^a C33_6^a 108.5(15) . . ?
Si30_6^a C31_6^a H31A_6^a 109.5 . . ?
Si30_6^a C31_6^a H31B_6^a 109.5 . . ?
H31A_6^a C31_6^a H31B_6^a 109.5 . . ?
Si30_6^a C31_6^a H31C_6^a 109.5 . . ?
H31A_6^a C31_6^a H31C_6^a 109.5 . . ?
H31B_6^a C31_6^a H31C_6^a 109.5 . . ?
Si30_6^a C32_6^a H32A_6^a 109.5 . . ?
Si30_6^a C32_6^a H32B_6^a 109.5 . . ?
H32A_6^a C32_6^a H32B_6^a 109.5 . . ?
Si30_6^a C32_6^a H32C_6^a 109.5 . . ?
H32A_6^a C32_6^a H32C_6^a 109.5 . . ?
H32B_6^a C32_6^a H32C_6^a 109.5 . . ?
C35_6^a C33_6^a C34_6^a 115(3) . . ?
C35_6^a C33_6^a C36_6^a 105(2) . . ?
C34_6^a C33_6^a C36_6^a 105(3) . . ?
C35_6^a C33_6^a Si30_6^a 115(2) . . ?
C34_6^a C33_6^a Si30_6^a 111(2) . . ?
C36_6^a C33_6^a Si30_6^a 104(2) . . ?
C33_6^a C34_6^a H34A_6^a 109.5 . . ?
C33_6^a C34_6^a H34B_6^a 109.5 . . ?
H34A_6^a C34_6^a H34B_6^a 109.5 . . ?
C33_6^a C34_6^a H34C_6^a 109.5 . . ?
H34A_6^a C34_6^a H34C_6^a 109.5 . . ?
H34B_6^a C34_6^a H34C_6^a 109.5 . . ?
C33_6^a C35_6^a H35A_6^a 109.5 . . ?
C33_6^a C35_6^a H35B_6^a 109.5 . . ?
H35A_6^a C35_6^a H35B_6^a 109.5 . . ?
C33_6^a C35_6^a H35C_6^a 109.5 . . ?
H35A_6^a C35_6^a H35C_6^a 109.5 . . ?
H35B_6^a C35_6^a H35C_6^a 109.5 . . ?
C33_6^a C36_6^a H36A_6^a 109.5 . . ?
C33_6^a C36_6^a H36B_6^a 109.5 . . ?
H36A_6^a C36_6^a H36B_6^a 109.5 . . ?
C33_6^a C36_6^a H36C_6^a 109.5 . . ?
H36A_6^a C36_6^a H36C_6^a 109.5 . . ?
H36B_6^a C36_6^a H36C_6^a 109.5 . . ?
C28_6 O29_6^b Si30_6^b 119(2) . . ?
O29_6^b Si30_6^b C31_6^b 114(2) . . ?
O29_6^b Si30_6^b C32_6^b 110(2) . . ?
C31_6^b Si30_6^b C32_6^b 110(3) . . ?
O29_6^b Si30_6^b C33_6^b 104.8(17) . . ?
C31_6^b Si30_6^b C33_6^b 110(2) . . ?
C32_6^b Si30_6^b C33_6^b 107(2) . . ?
Si30_6^b C31_6^b H31D_6^b 109.5 . . ?
Si30_6^b C31_6^b H31E_6^b 109.5 . . ?
H31D_6^b C31_6^b H31E_6^b 109.5 . . ?
Si30_6^b C31_6^b H31F_6^b 109.5 . . ?
H31D_6^b C31_6^b H31F_6^b 109.5 . . ?
H31E_6^b C31_6^b H31F_6^b 109.5 . . ?
Si30_6^b C32_6^b H32D_6^b 109.5 . . ?
Si30_6^b C32_6^b H32E_6^b 109.5 . . ?
H32D_6^b C32_6^b H32E_6^b 109.5 . . ?
Si30_6^b C32_6^b H32F_6^b 109.5 . . ?
H32D_6^b C32_6^b H32F_6^b 109.5 . . ?
H32E_6^b C32_6^b H32F_6^b 109.5 . . ?
C34_6^b C33_6^b C35_6^b 115(4) . . ?
C34_6^b C33_6^b C36_6^b 108(3) . . ?
C35_6^b C33_6^b C36_6^b 110(3) . . ?
C34_6^b C33_6^b Si30_6^b 113(3) . . ?
C35_6^b C33_6^b Si30_6^b 106(2) . . ?
C36_6^b C33_6^b Si30_6^b 104(2) . . ?
C33_6^b C34_6^b H34D_6^b 109.5 . . ?
C33_6^b C34_6^b H34E_6^b 109.5 . . ?
H34D_6^b C34_6^b H34E_6^b 109.5 . . ?
C33_6^b C34_6^b H34F_6^b 109.5 . . ?
H34D_6^b C34_6^b H34F_6^b 109.5 . . ?
H34E_6^b C34_6^b H34F_6^b 109.5 . . ?
C33_6^b C35_6^b H35D_6^b 109.5 . . ?
C33_6^b C35_6^b H35E_6^b 109.5 . . ?
H35D_6^b C35_6^b H35E_6^b 109.5 . . ?
C33_6^b C35_6^b H35F_6^b 109.5 . . ?
H35D_6^b C35_6^b H35F_6^b 109.5 . . ?
H35E_6^b C35_6^b H35F_6^b 109.5 . . ?
C33_6^b C36_6^b H36D_6^b 109.5 . . ?
C33_6^b C36_6^b H36E_6^b 109.5 . . ?
H36D_6^b C36_6^b H36E_6^b 109.5 . . ?
C33_6^b C36_6^b H36F_6^b 109.5 . . ?
H36D_6^b C36_6^b H36F_6^b 109.5 . . ?
H36E_6^b C36_6^b H36F_6^b 109.5 . . ?
C2_7 O1_7 K1 127.1(5) . . ?
C4_7 N3_7 C2_7 124.8(6) . . ?
C4_7 N3_7 H3_7 117.6 . . ?
C2_7 N3_7 H3_7 117.6 . . ?
C4_7 N5_7 C6_7 110.3(8) . . ?
C9_7 N8_7 C7_7 103.8(8) . . ?
C9_7 N10_7 C6_7 104.7(7) . . ?
C9_7 N10_7 C18_7^b 118.0(10) . . ?
C6_7 N10_7 C18_7^b 136.0(11) . . ?
C9_7 N10_7 C18_7^a 131.8(9) . . ?
C6_7 N10_7 C18_7^a 123.2(10) . . ?
C4_7 N11_7 H11A_7 120.0 . . ?
C4_7 N11_7 H11B_7 120.0 . . ?
H11A_7 N11_7 H11B_7 120.0 . . ?
O1_7 C2_7 N3_7 120.2(6) . . ?
O1_7 C2_7 C7_7 129.1(7) . . ?
N3_7 C2_7 C7_7 110.7(8) . . ?
N5_7 C4_7 N11_7 117.8(9) . . ?
N5_7 C4_7 N3_7 125.0(8) . . ?
N11_7 C4_7 N3_7 117.2(7) . . ?
C7_7 C6_7 N10_7 108.0(7) . . ?
C7_7 C6_7 N5_7 127.6(7) . . ?
N10_7 C6_7 N5_7 124.5(8) . . ?
C6_7 C7_7 C2_7 121.6(7) . . ?
C6_7 C7_7 N8_7 110.5(7) . . ?
C2_7 C7_7 N8_7 127.9(8) . . ?
N8_7 C9_7 N10_7 112.9(6) . . ?
N8_7 C9_7 C12_7 120.7(9) . . ?
N10_7 C9_7 C12_7 126.4(8) . . ?
C13_7 C12_7 C17_7 120.7(9) . . ?
C13_7 C12_7 C9_7 118.2(9) . . ?
C17_7 C12_7 C9_7 121.0(10) . . ?
C12_7 C13_7 C14_7 122.3(12) . . ?
C12_7 C13_7 H13_7 118.8 . . ?
C14_7 C13_7 H13_7 118.8 . . ?
C15_7 C14_7 C13_7 118.5(13) . . ?
C15_7 C14_7 H14_7 120.8 . . ?
C13_7 C14_7 H14_7 120.8 . . ?
C14_7 C15_7 C16_7 119.7(11) . . ?
C14_7 C15_7 H15_7 120.1 . . ?
C16_7 C15_7 H15_7 120.1 . . ?
C15_7 C16_7 C17_7 122.1(12) . . ?
C15_7 C16_7 H16_7 119.0 . . ?
C17_7 C16_7 H16_7 119.0 . . ?
C12_7 C17_7 C16_7 116.7(13) . . ?
C12_7 C17_7 H17_7 121.6 . . ?
C16_7 C17_7 H17_7 121.6 . . ?
O29_7^a C28_7^a C20_7^a 106.6(14) . . ?
O29_7^a C28_7^a H28A_7^a 110.4 . . ?
C20_7^a C28_7^a H28A_7^a 110.4 . . ?
O29_7^a C28_7^a H28B_7^a 110.4 . . ?
C20_7^a C28_7^a H28B_7^a 110.4 . . ?
H28A_7^a C28_7^a H28B_7^a 108.6 . . ?
C28_7^a O29_7^a Si30_7^a 122.8(12) . . ?
O29_7^a Si30_7^a C33_7^a 106.6(11) . . ?
O29_7^a Si30_7^a C31_7^a 106.4(12) . . ?
C33_7^a Si30_7^a C31_7^a 111.5(15) . . ?
O29_7^a Si30_7^a C32_7^a 110.1(15) . . ?
C33_7^a Si30_7^a C32_7^a 109.2(15) . . ?
C31_7^a Si30_7^a C32_7^a 113(2) . . ?
Si30_7^a C31_7^a H31A_7^a 109.5 . . ?
Si30_7^a C31_7^a H31B_7^a 109.5 . . ?
H31A_7^a C31_7^a H31B_7^a 109.5 . . ?
Si30_7^a C31_7^a H31C_7^a 109.5 . . ?
H31A_7^a C31_7^a H31C_7^a 109.5 . . ?
H31B_7^a C31_7^a H31C_7^a 109.5 . . ?
Si30_7^a C32_7^a H32A_7^a 109.5 . . ?
Si30_7^a C32_7^a H32B_7^a 109.5 . . ?
H32A_7^a C32_7^a H32B_7^a 109.5 . . ?
Si30_7^a C32_7^a H32C_7^a 109.5 . . ?
H32A_7^a C32_7^a H32C_7^a 109.5 . . ?
H32B_7^a C32_7^a H32C_7^a 109.5 . . ?
C34_7^a C33_7^a C36_7^a 118(2) . . ?
C34_7^a C33_7^a C35_7^a 109(2) . . ?
C36_7^a C33_7^a C35_7^a 109(2) . . ?
C34_7^a C33_7^a Si30_7^a 107.2(17) . . ?
C36_7^a C33_7^a Si30_7^a 105(2) . . ?
C35_7^a C33_7^a Si30_7^a 108(2) . . ?
C33_7^a C34_7^a H34A_7^a 109.5 . . ?
C33_7^a C34_7^a H34B_7^a 109.5 . . ?
H34A_7^a C34_7^a H34B_7^a 109.5 . . ?
C33_7^a C34_7^a H34C_7^a 109.5 . . ?
H34A_7^a C34_7^a H34C_7^a 109.5 . . ?
H34B_7^a C34_7^a H34C_7^a 109.5 . . ?
C33_7^a C35_7^a H35A_7^a 109.5 . . ?
C33_7^a C35_7^a H35B_7^a 109.5 . . ?
H35A_7^a C35_7^a H35B_7^a 109.5 . . ?
C33_7^a C35_7^a H35C_7^a 109.5 . . ?
H35A_7^a C35_7^a H35C_7^a 109.5 . . ?
H35B_7^a C35_7^a H35C_7^a 109.5 . . ?
C33_7^a C36_7^a H36A_7^a 109.5 . . ?
C33_7^a C36_7^a H36B_7^a 109.5 . . ?
H36A_7^a C36_7^a H36B_7^a 109.5 . . ?
C33_7^a C36_7^a H36C_7^a 109.5 . . ?
H36A_7^a C36_7^a H36C_7^a 109.5 . . ?
H36B_7^a C36_7^a H36C_7^a 109.5 . . ?
O19_7^a C18_7^a N10_7 112.1(14) . . ?
O19_7^a C18_7^a C22_7^a 102.5(12) . . ?
N10_7 C18_7^a C22_7^a 124.6(13) . . ?
O19_7^a C18_7^a H18_7^a 105.4 . . ?
N10_7 C18_7^a H18_7^a 105.4 . . ?
C22_7^a C18_7^a H18_7^a 105.4 . . ?
C18_7^a O19_7^a C20_7^a 112.6(12) . . ?
O19_7^a C20_7^a C28_7^a 112.5(13) . . ?
O19_7^a C20_7^a C21_7^a 105.9(11) . . ?
C28_7^a C20_7^a C21_7^a 115.5(13) . . ?
O19_7^a C20_7^a H20_7^a 107.6 . . ?
C28_7^a C20_7^a H20_7^a 107.6 . . ?
C21_7^a C20_7^a H20_7^a 107.6 . . ?
O25_7^a C21_7^a C20_7^a 110.4(12) . . ?
O25_7^a C21_7^a C22_7^a 106.4(10) . . ?
C20_7^a C21_7^a C22_7^a 104.8(11) . . ?
O25_7^a C21_7^a H21_7^a 111.6 . . ?
C20_7^a C21_7^a H21_7^a 111.6 . . ?
C22_7^a C21_7^a H21_7^a 111.6 . . ?
O23_7^a C22_7^a C21_7^a 102.1(11) . . ?
O23_7^a C22_7^a C18_7^a 112.1(14) . . ?
C21_7^a C22_7^a C18_7^a 106.5(12) . . ?
O23_7^a C22_7^a H22_7^a 111.9 . . ?
C21_7^a C22_7^a H22_7^a 111.9 . . ?
C18_7^a C22_7^a H22_7^a 111.9 . . ?
C22_7^a O23_7^a C24_7^a 107.5(12) . . ?
O25_7^a C24_7^a O23_7^a 103.3(13) . . ?
O25_7^a C24_7^a C26_7^a 110.7(15) . . ?
O23_7^a C24_7^a C26_7^a 111.6(15) . . ?
O25_7^a C24_7^a C27_7^a 109.2(14) . . ?
O23_7^a C24_7^a C27_7^a 108.4(16) . . ?
C26_7^a C24_7^a C27_7^a 113.2(15) . . ?
C21_7^a O25_7^a C24_7^a 108.0(11) . . ?
C24_7^a C26_7^a H26A_7^a 109.5 . . ?
C24_7^a C26_7^a H26B_7^a 109.5 . . ?
H26A_7^a C26_7^a H26B_7^a 109.5 . . ?
C24_7^a C26_7^a H26C_7^a 109.5 . . ?
H26A_7^a C26_7^a H26C_7^a 109.5 . . ?
H26B_7^a C26_7^a H26C_7^a 109.5 . . ?
C24_7^a C27_7^a H27A_7^a 109.5 . . ?
C24_7^a C27_7^a H27B_7^a 109.5 . . ?
H27A_7^a C27_7^a H27B_7^a 109.5 . . ?
C24_7^a C27_7^a H27C_7^a 109.5 . . ?
H27A_7^a C27_7^a H27C_7^a 109.5 . . ?
H27B_7^a C27_7^a H27C_7^a 109.5 . . ?
O29_7^b C28_7^b C20_7^b 108.5(14) . . ?
O29_7^b C28_7^b H28A_7^b 110.0 . . ?
C20_7^b C28_7^b H28A_7^b 110.0 . . ?
O29_7^b C28_7^b H28B_7^b 110.0 . . ?
C20_7^b C28_7^b H28B_7^b 110.0 . . ?
H28A_7^b C28_7^b H28B_7^b 108.4 . . ?
C28_7^b O29_7^b Si30_7^b 124.9(11) . . ?
O29_7^b Si30_7^b C33_7^b 104.8(7) . . ?
O29_7^b Si30_7^b C31_7^b 110.6(9) . . ?
C33_7^b Si30_7^b C31_7^b 114.1(10) . . ?
O29_7^b Si30_7^b C32_7^b 110.8(8) . . ?
C33_7^b Si30_7^b C32_7^b 110.5(8) . . ?
C31_7^b Si30_7^b C32_7^b 106.1(9) . . ?
Si30_7^b C31_7^b H31D_7^b 109.5 . . ?
Si30_7^b C31_7^b H31E_7^b 109.5 . . ?
H31D_7^b C31_7^b H31E_7^b 109.5 . . ?
Si30_7^b C31_7^b H31F_7^b 109.5 . . ?
H31D_7^b C31_7^b H31F_7^b 109.5 . . ?
H31E_7^b C31_7^b H31F_7^b 109.5 . . ?
Si30_7^b C32_7^b H32D_7^b 109.5 . . ?
Si30_7^b C32_7^b H32E_7^b 109.5 . . ?
H32D_7^b C32_7^b H32E_7^b 109.5 . . ?
Si30_7^b C32_7^b H32F_7^b 109.5 . . ?
H32D_7^b C32_7^b H32F_7^b 109.5 . . ?
H32E_7^b C32_7^b H32F_7^b 109.5 . . ?
C35_7^b C33_7^b C34_7^b 108.8(18) . . ?
C35_7^b C33_7^b C36_7^b 111.8(18) . . ?
C34_7^b C33_7^b C36_7^b 104.9(18) . . ?
C35_7^b C33_7^b Si30_7^b 111.9(12) . . ?
C34_7^b C33_7^b Si30_7^b 108.0(16) . . ?
C36_7^b C33_7^b Si30_7^b 111.1(13) . . ?
C33_7^b C34_7^b H34D_7^b 109.5 . . ?
C33_7^b C34_7^b H34E_7^b 109.5 . . ?
H34D_7^b C34_7^b H34E_7^b 109.5 . . ?
C33_7^b C34_7^b H34F_7^b 109.5 . . ?
H34D_7^b C34_7^b H34F_7^b 109.5 . . ?
H34E_7^b C34_7^b H34F_7^b 109.5 . . ?
C33_7^b C35_7^b H35D_7^b 109.5 . . ?
C33_7^b C35_7^b H35E_7^b 109.5 . . ?
H35D_7^b C35_7^b H35E_7^b 109.5 . . ?
C33_7^b C35_7^b H35F_7^b 109.5 . . ?
H35D_7^b C35_7^b H35F_7^b 109.5 . . ?
H35E_7^b C35_7^b H35F_7^b 109.5 . . ?
C33_7^b C36_7^b H36D_7^b 109.5 . . ?
C33_7^b C36_7^b H36E_7^b 109.5 . . ?
H36D_7^b C36_7^b H36E_7^b 109.5 . . ?
C33_7^b C36_7^b H36F_7^b 109.5 . . ?
H36D_7^b C36_7^b H36F_7^b 109.5 . . ?
H36E_7^b C36_7^b H36F_7^b 109.5 . . ?
O19_7^b C18_7^b N10_7 110.8(14) . . ?
O19_7^b C18_7^b C22_7^b 110.8(13) . . ?
N10_7 C18_7^b C22_7^b 105.5(13) . . ?
O19_7^b C18_7^b H18A_7^b 109.9 . . ?
N10_7 C18_7^b H18A_7^b 109.9 . . ?
C22_7^b C18_7^b H18A_7^b 109.9 . . ?
C18_7^b O19_7^b C20_7^b 108.7(12) . . ?
O19_7^b C20_7^b C28_7^b 109.9(12) . . ?
O19_7^b C20_7^b C21_7^b 106.6(10) . . ?
C28_7^b C20_7^b C21_7^b 116.4(13) . . ?
O19_7^b C20_7^b H20A_7^b 107.9 . . ?
C28_7^b C20_7^b H20A_7^b 107.9 . . ?
C21_7^b C20_7^b H20A_7^b 107.9 . . ?
O25_7^b C21_7^b C22_7^b 102.4(11) . . ?
O25_7^b C21_7^b C20_7^b 110.6(12) . . ?
C22_7^b C21_7^b C20_7^b 105.5(11) . . ?
O25_7^b C21_7^b H21A_7^b 112.6 . . ?
C22_7^b C21_7^b H21A_7^b 112.6 . . ?
C20_7^b C21_7^b H21A_7^b 112.6 . . ?
O23_7^b C22_7^b C21_7^b 107.9(12) . . ?
O23_7^b C22_7^b C18_7^b 109.0(15) . . ?
C21_7^b C22_7^b C18_7^b 102.3(12) . . ?
O23_7^b C22_7^b H22A_7^b 112.4 . . ?
C21_7^b C22_7^b H22A_7^b 112.4 . . ?
C18_7^b C22_7^b H22A_7^b 112.4 . . ?
C22_7^b O23_7^b C24_7^b 106.7(12) . . ?
O25_7^b C24_7^b C27_7^b 108.9(14) . . ?
O25_7^b C24_7^b O23_7^b 105.5(11) . . ?
C27_7^b C24_7^b O23_7^b 110.5(16) . . ?
O25_7^b C24_7^b C26_7^b 109.0(16) . . ?
C27_7^b C24_7^b C26_7^b 115.3(18) . . ?
O23_7^b C24_7^b C26_7^b 107.2(15) . . ?
C24_7^b O25_7^b C21_7^b 107.9(11) . . ?
C24_7^b C26_7^b H26D_7^b 109.5 . . ?
C24_7^b C26_7^b H26E_7^b 109.5 . . ?
H26D_7^b C26_7^b H26E_7^b 109.5 . . ?
C24_7^b C26_7^b H26F_7^b 109.5 . . ?
H26D_7^b C26_7^b H26F_7^b 109.5 . . ?
H26E_7^b C26_7^b H26F_7^b 109.5 . . ?
C24_7^b C27_7^b H27D_7^b 109.5 . . ?
C24_7^b C27_7^b H27E_7^b 109.5 . . ?
H27D_7^b C27_7^b H27E_7^b 109.5 . . ?
C24_7^b C27_7^b H27F_7^b 109.5 . . ?
H27D_7^b C27_7^b H27F_7^b 109.5 . . ?
H27E_7^b C27_7^b H27F_7^b 109.5 . . ?
C2_8 O1_8 K1 129.5(5) . . ?
C18_8 O19_8 C20_8 109.8(9) . . ?
C22_8 O23_8 C24_8 105.6(6) . . ?
C24_8 O25_8 C21_8 108.0(8) . . ?
C2_8 N3_8 C4_8 124.3(6) . . ?
C2_8 N3_8 H3_8 117.8 . . ?
C4_8 N3_8 H3_8 117.8 . . ?
C4_8 N5_8 C6_8 112.8(6) . . ?
C9_8 N8_8 C7_8 104.8(6) . . ?
C6_8 N10_8 C9_8 105.9(6) . . ?
C6_8 N10_8 C18_8 128.9(6) . . ?
C9_8 N10_8 C18_8 125.1(6) . . ?
C4_8 N11_8 H11A_8 120.0 . . ?
C4_8 N11_8 H11B_8 120.0 . . ?
H11A_8 N11_8 H11B_8 120.0 . . ?
O1_8 C2_8 N3_8 119.4(6) . . ?
O1_8 C2_8 C7_8 127.5(6) . . ?
N3_8 C2_8 C7_8 113.1(6) . . ?
N5_8 C4_8 N11_8 119.1(6) . . ?
N5_8 C4_8 N3_8 122.9(7) . . ?
N11_8 C4_8 N3_8 118.0(7) . . ?
N5_8 C6_8 N10_8 126.4(6) . . ?
N5_8 C6_8 C7_8 128.5(7) . . ?
N10_8 C6_8 C7_8 105.2(6) . . ?
N8_8 C7_8 C6_8 111.6(6) . . ?
N8_8 C7_8 C2_8 130.0(6) . . ?
C6_8 C7_8 C2_8 118.4(6) . . ?
N8_8 C9_8 N10_8 112.6(6) . . ?
N8_8 C9_8 C12_8 120.7(7) . . ?
N10_8 C9_8 C12_8 126.7(6) . . ?
C13_8 C12_8 C17_8 120.2(9) . . ?
C13_8 C12_8 C9_8 117.2(8) . . ?
C17_8 C12_8 C9_8 122.2(8) . . ?
C14_8 C13_8 C12_8 122.3(11) . . ?
C14_8 C13_8 H13_8 118.9 . . ?
C12_8 C13_8 H13_8 118.9 . . ?
C13_8 C14_8 C15_8 117.7(11) . . ?
C13_8 C14_8 H14_8 121.1 . . ?
C15_8 C14_8 H14_8 121.1 . . ?
C16_8 C15_8 C14_8 121.1(11) . . ?
C16_8 C15_8 H15_8 119.4 . . ?
C14_8 C15_8 H15_8 119.4 . . ?
C15_8 C16_8 C17_8 120.0(12) . . ?
C15_8 C16_8 H16_8 120.0 . . ?
C17_8 C16_8 H16_8 120.0 . . ?
C12_8 C17_8 C16_8 118.5(11) . . ?
C12_8 C17_8 H17_8 120.7 . . ?
C16_8 C17_8 H17_8 120.7 . . ?
O19_8 C18_8 N10_8 111.4(7) . . ?
O19_8 C18_8 C22_8 106.5(7) . . ?
N10_8 C18_8 C22_8 112.6(7) . . ?
O19_8 C18_8 H18_8 108.7 . . ?
N10_8 C18_8 H18_8 108.7 . . ?
C22_8 C18_8 H18_8 108.7 . . ?
O19_8 C20_8 C28_8 112.0(9) . . ?
O19_8 C20_8 C21_8 106.6(8) . . ?
C28_8 C20_8 C21_8 111.7(12) . . ?
O19_8 C20_8 H20_8 108.9 . . ?
C28_8 C20_8 H20_8 108.9 . . ?
C21_8 C20_8 H20_8 108.9 . . ?
O25_8 C21_8 C20_8 110.1(11) . . ?
O25_8 C21_8 C22_8 105.4(8) . . ?
C20_8 C21_8 C22_8 105.1(8) . . ?
O25_8 C21_8 H21_8 112.0 . . ?
C20_8 C21_8 H21_8 112.0 . . ?
C22_8 C21_8 H21_8 112.0 . . ?
O23_8 C22_8 C18_8 106.3(7) . . ?
O23_8 C22_8 C21_8 102.3(6) . . ?
C18_8 C22_8 C21_8 104.4(9) . . ?
O23_8 C22_8 H22_8 114.2 . . ?
C18_8 C22_8 H22_8 114.2 . . ?
C21_8 C22_8 H22_8 114.2 . . ?
O25_8 C24_8 O23_8 104.4(8) . . ?
O25_8 C24_8 C27_8 111.7(11) . . ?
O23_8 C24_8 C27_8 110.0(11) . . ?
O25_8 C24_8 C26_8 109.8(11) . . ?
O23_8 C24_8 C26_8 107.0(8) . . ?
C27_8 C24_8 C26_8 113.5(10) . . ?
C24_8 C26_8 H26A_8 109.5 . . ?
C24_8 C26_8 H26B_8 109.5 . . ?
H26A_8 C26_8 H26B_8 109.5 . . ?
C24_8 C26_8 H26C_8 109.5 . . ?
H26A_8 C26_8 H26C_8 109.5 . . ?
H26B_8 C26_8 H26C_8 109.5 . . ?
C24_8 C27_8 H27A_8 109.5 . . ?
C24_8 C27_8 H27B_8 109.5 . . ?
H27A_8 C27_8 H27B_8 109.5 . . ?
C24_8 C27_8 H27C_8 109.5 . . ?
H27A_8 C27_8 H27C_8 109.5 . . ?
H27B_8 C27_8 H27C_8 109.5 . . ?
O29_8^a C28_8 C20_8 116.2(9) . . ?
C20_8 C28_8 O29_8^b 103.2(10) . . ?
O29_8^a C28_8 H28A_8^a 108.2 . . ?
C20_8 C28_8 H28A_8^a 108.2 . . ?
O29_8^a C28_8 H28B_8^a 108.2 . . ?
C20_8 C28_8 H28B_8^a 108.2 . . ?
H28A_8^a C28_8 H28B_8^a 107.4 . . ?
C20_8 C28_8 H28A_8^b 111.1 . . ?
O29_8^b C28_8 H28A_8^b 111.1 . . ?
C20_8 C28_8 H28B_8^b 111.1 . . ?
O29_8^b C28_8 H28B_8^b 111.1 . . ?
H28A_8^b C28_8 H28B_8^b 109.1 . . ?
C28_8 O29_8^a Si30_8^a 125.1(10) . . ?
O29_8^a Si30_8^a C31_8^a 110.4(8) . . ?
O29_8^a Si30_8^a C32_8^a 102.9(15) . . ?
C31_8^a Si30_8^a C32_8^a 117.1(16) . . ?
O29_8^a Si30_8^a C33_8^a 102.8(9) . . ?
C31_8^a Si30_8^a C33_8^a 112.2(9) . . ?
C32_8^a Si30_8^a C33_8^a 110.1(16) . . ?
Si30_8^a C31_8^a H31A_8^a 109.5 . . ?
Si30_8^a C31_8^a H31B_8^a 109.5 . . ?
H31A_8^a C31_8^a H31B_8^a 109.5 . . ?
Si30_8^a C31_8^a H31C_8^a 109.5 . . ?
H31A_8^a C31_8^a H31C_8^a 109.5 . . ?
H31B_8^a C31_8^a H31C_8^a 109.5 . . ?
Si30_8^a C32_8^a H32A_8^a 109.5 . . ?
Si30_8^a C32_8^a H32B_8^a 109.5 . . ?
H32A_8^a C32_8^a H32B_8^a 109.5 . . ?
Si30_8^a C32_8^a H32C_8^a 109.5 . . ?
H32A_8^a C32_8^a H32C_8^a 109.5 . . ?
H32B_8^a C32_8^a H32C_8^a 109.5 . . ?
C34_8^a C33_8^a C35_8^a 114(2) . . ?
C34_8^a C33_8^a C36_8^a 110.6(18) . . ?
C35_8^a C33_8^a C36_8^a 115(2) . . ?
C34_8^a C33_8^a Si30_8^a 103.8(12) . . ?
C35_8^a C33_8^a Si30_8^a 106.9(15) . . ?
C36_8^a C33_8^a Si30_8^a 105.9(17) . . ?
C33_8^a C34_8^a H34A_8^a 109.5 . . ?
C33_8^a C34_8^a H34B_8^a 109.5 . . ?
H34A_8^a C34_8^a H34B_8^a 109.5 . . ?
C33_8^a C34_8^a H34C_8^a 109.5 . . ?
H34A_8^a C34_8^a H34C_8^a 109.5 . . ?
H34B_8^a C34_8^a H34C_8^a 109.5 . . ?
C33_8^a C35_8^a H35A_8^a 109.5 . . ?
C33_8^a C35_8^a H35B_8^a 109.5 . . ?
H35A_8^a C35_8^a H35B_8^a 109.5 . . ?
C33_8^a C35_8^a H35C_8^a 109.5 . . ?
H35A_8^a C35_8^a H35C_8^a 109.5 . . ?
H35B_8^a C35_8^a H35C_8^a 109.5 . . ?
C33_8^a C36_8^a H36A_8^a 109.5 . . ?
C33_8^a C36_8^a H36B_8^a 109.5 . . ?
H36A_8^a C36_8^a H36B_8^a 109.5 . . ?
C33_8^a C36_8^a H36C_8^a 109.5 . . ?
H36A_8^a C36_8^a H36C_8^a 109.5 . . ?
H36B_8^a C36_8^a H36C_8^a 109.5 . . ?
O29_8^b Si30_8^b C32_8^b 107.0(10) . . ?
O29_8^b Si30_8^b C33_8^b 105.8(9) . . ?
C32_8^b Si30_8^b C33_8^b 110.2(12) . . ?
O29_8^b Si30_8^b C31_8^b 108.9(10) . . ?
C32_8^b Si30_8^b C31_8^b 113.0(16) . . ?
C33_8^b Si30_8^b C31_8^b 111.4(16) . . ?
C28_8 O29_8^b Si30_8^b 123.1(9) . . ?
Si30_8^b C31_8^b H31D_8^b 109.5 . . ?
Si30_8^b C31_8^b H31E_8^b 109.5 . . ?
H31D_8^b C31_8^b H31E_8^b 109.5 . . ?
Si30_8^b C31_8^b H31F_8^b 109.5 . . ?
H31D_8^b C31_8^b H31F_8^b 109.5 . . ?
H31E_8^b C31_8^b H31F_8^b 109.5 . . ?
Si30_8^b C32_8^b H32D_8^b 109.5 . . ?
Si30_8^b C32_8^b H32E_8^b 109.5 . . ?
H32D_8^b C32_8^b H32E_8^b 109.5 . . ?
Si30_8^b C32_8^b H32F_8^b 109.5 . . ?
H32D_8^b C32_8^b H32F_8^b 109.5 . . ?
H32E_8^b C32_8^b H32F_8^b 109.5 . . ?
C34_8^b C33_8^b C36_8^b 109(2) . . ?
C34_8^b C33_8^b C35_8^b 112(3) . . ?
C36_8^b C33_8^b C35_8^b 108(2) . . ?
C34_8^b C33_8^b Si30_8^b 111.5(19) . . ?
C36_8^b C33_8^b Si30_8^b 111(2) . . ?
C35_8^b C33_8^b Si30_8^b 104.1(17) . . ?
C33_8^b C34_8^b H34D_8^b 109.5 . . ?
C33_8^b C34_8^b H34E_8^b 109.5 . . ?
H34D_8^b C34_8^b H34E_8^b 109.5 . . ?
C33_8^b C34_8^b H34F_8^b 109.5 . . ?
H34D_8^b C34_8^b H34F_8^b 109.5 . . ?
H34E_8^b C34_8^b H34F_8^b 109.5 . . ?
C33_8^b C35_8^b H35D_8^b 109.5 . . ?
C33_8^b C35_8^b H35E_8^b 109.5 . . ?
H35D_8^b C35_8^b H35E_8^b 109.5 . . ?
C33_8^b C35_8^b H35F_8^b 109.5 . . ?
H35D_8^b C35_8^b H35F_8^b 109.5 . . ?
H35E_8^b C35_8^b H35F_8^b 109.5 . . ?
C33_8^b C36_8^b H36D_8^b 109.5 . . ?
C33_8^b C36_8^b H36E_8^b 109.5 . . ?
H36D_8^b C36_8^b H36E_8^b 109.5 . . ?
C33_8^b C36_8^b H36F_8^b 109.5 . . ?
H36D_8^b C36_8^b H36F_8^b 109.5 . . ?
H36E_8^b C36_8^b H36F_8^b 109.5 . . ?
F43_11 P41_11 F47_11 91.1(19) . . ?
F43_11 P41_11 F45_11 84(2) . . ?
F47_11 P41_11 F45_11 174(2) . . ?
F43_11 P41_11 F46_11 172.9(14) . . ?
F47_11 P41_11 F46_11 88.8(17) . . ?
F45_11 P41_11 F46_11 96.8(19) . . ?
F43_11 P41_11 F42_11 91.5(14) . . ?
F47_11 P41_11 F42_11 86.0(16) . . ?
F45_11 P41_11 F42_11 91.3(16) . . ?
F46_11 P41_11 F42_11 95.5(14) . . ?
F43_11 P41_11 F44_11 81.9(12) . . ?
F47_11 P41_11 F44_11 92.0(16) . . ?
F45_11 P41_11 F44_11 90.2(15) . . ?
F46_11 P41_11 F44_11 91.0(13) . . ?
F42_11 P41_11 F44_11 173.1(15) . . ?
F46_12 P41_12 F44_12 170(2) . . ?
F46_12 P41_12 F42_12 99(2) . . ?
F44_12 P41_12 F42_12 91.0(18) . . ?
F46_12 P41_12 F43_12 89(2) . . ?
F44_12 P41_12 F43_12 94(2) . . ?
F42_12 P41_12 F43_12 94(2) . . ?
F46_12 P41_12 F45_12 92(2) . . ?
F44_12 P41_12 F45_12 83.4(19) . . ?
F42_12 P41_12 F45_12 95.5(18) . . ?
F43_12 P41_12 F45_12 171(2) . . ?
F46_12 P41_12 F47_12 83.8(19) . . ?
F44_12 P41_12 F47_12 87(2) . . ?
F42_12 P41_12 F47_12 177(2) . . ?
F43_12 P41_12 F47_12 87.5(19) . . ?
F45_12 P41_12 F47_12 83(2) . . ?
P41_12 F45_12 F45_12_$1 116(2) . 2_775 ?
N41_21^a C42_21^a C43_21^a 163(3) . . ?
N41_22 C42_22^a C43_22^a 171(4) . . ?
N41_22 C42_22^b C43_22^b 171(3) . . ?
N41_23 C42_23^b C43_23^b 175(5) . . ?
N41_23 C42_23^a C43_23^a 179(4) . . ?
N41_24^a C42_24^a C43_24^a 173(4) . . ?
N41_25^a C42_25^a C43_25^a 170.8(12) . . ?
N41_26^a C42_26^a C43_26^a 154(5) . . ?
C42_26^a C43_26^a C43_26^a_$2 162(3) . 2_675 ?
N41_28^a C42_28^a C43_28^a 160(4) . . ?
N41_29^b C42_29^b C43_29^b 167(3) . . ?
N41_30^a C42_30^a C43_30^a 170(3) . . ?
N41_31 C42_31 C43_31 174(4) . . ?
N41_32^b C42_32^b C43_32^b 161(6) . . ?
N41_33^b C42_33^b C43_33^b 166(10) . . ?
N41_34^b C42_34^b C43_34^b 159(7) . . ?
N41_35^c C42_35^c C43_35^c 170(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1_1 C2_1 N3_1 44.6(11) . . . . ?
K1 O1_1 C2_1 C7_1 -136.1(7) . . . . ?
C4_1 N3_1 C2_1 O1_1 176.3(8) . . . . ?
C4_1 N3_1 C2_1 C7_1 -3.1(12) . . . . ?
C6_1 N5_1 C4_1 N11_1 -179.2(9) . . . . ?
C6_1 N5_1 C4_1 N3_1 -0.3(13) . . . . ?
C2_1 N3_1 C4_1 N11_1 -179.2(9) . . . . ?
C2_1 N3_1 C4_1 N5_1 1.8(14) . . . . ?
C4_1 N5_1 C6_1 C7_1 0.5(13) . . . . ?
C4_1 N5_1 C6_1 N10_1 178.6(8) . . . . ?
C9_1 N10_1 C6_1 C7_1 -1.6(9) . . . . ?
C18_1 N10_1 C6_1 C7_1 177.5(8) . . . . ?
C9_1 N10_1 C6_1 N5_1 180.0(8) . . . . ?
C18_1 N10_1 C6_1 N5_1 -0.9(14) . . . . ?
N5_1 C6_1 C7_1 N8_1 179.7(8) . . . . ?
N10_1 C6_1 C7_1 N8_1 1.4(9) . . . . ?
N5_1 C6_1 C7_1 C2_1 -2.2(14) . . . . ?
N10_1 C6_1 C7_1 C2_1 179.5(7) . . . . ?
C9_1 N8_1 C7_1 C6_1 -0.6(9) . . . . ?
C9_1 N8_1 C7_1 C2_1 -178.5(8) . . . . ?
O1_1 C2_1 C7_1 C6_1 -176.2(8) . . . . ?
N3_1 C2_1 C7_1 C6_1 3.1(11) . . . . ?
O1_1 C2_1 C7_1 N8_1 1.5(14) . . . . ?
N3_1 C2_1 C7_1 N8_1 -179.1(8) . . . . ?
C7_1 N8_1 C9_1 N10_1 -0.5(9) . . . . ?
C7_1 N8_1 C9_1 C12_1 179.2(8) . . . . ?
C6_1 N10_1 C9_1 N8_1 1.3(9) . . . . ?
C18_1 N10_1 C9_1 N8_1 -177.8(8) . . . . ?
C6_1 N10_1 C9_1 C12_1 -178.3(8) . . . . ?
C18_1 N10_1 C9_1 C12_1 2.6(14) . . . . ?
N8_1 C9_1 C12_1 C17_1 -136.9(10) . . . . ?
N10_1 C9_1 C12_1 C17_1 42.7(14) . . . . ?
N8_1 C9_1 C12_1 C13_1 42.1(13) . . . . ?
N10_1 C9_1 C12_1 C13_1 -138.3(9) . . . . ?
C17_1 C12_1 C13_1 C14_1 -1.1(15) . . . . ?
C9_1 C12_1 C13_1 C14_1 179.9(11) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.1(18) . . . . ?
C13_1 C14_1 C15_1 C16_1 0(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 2(3) . . . . ?
C13_1 C12_1 C17_1 C16_1 2.6(18) . . . . ?
C9_1 C12_1 C17_1 C16_1 -178.4(11) . . . . ?
C15_1 C16_1 C17_1 C12_1 -3(2) . . . . ?
C20_1 O19_1 C18_1 N10_1 -122.8(8) . . . . ?
C20_1 O19_1 C18_1 C22_1 2.8(10) . . . . ?
C6_1 N10_1 C18_1 O19_1 84.9(10) . . . . ?
C9_1 N10_1 C18_1 O19_1 -96.1(10) . . . . ?
C6_1 N10_1 C18_1 C22_1 -37.5(13) . . . . ?
C9_1 N10_1 C18_1 C22_1 141.4(8) . . . . ?
C18_1 O19_1 C20_1 C21_1 -5.7(11) . . . . ?
C18_1 O19_1 C20_1 C28_1 118.3(11) . . . . ?
C24_1 O25_1 C21_1 C20_1 97.1(14) . . . . ?
C24_1 O25_1 C21_1 C22_1 -18.7(15) . . . . ?
O19_1 C20_1 C21_1 O25_1 -109.1(10) . . . . ?
C28_1 C20_1 C21_1 O25_1 134.5(11) . . . . ?
O19_1 C20_1 C21_1 C22_1 6.0(11) . . . . ?
C28_1 C20_1 C21_1 C22_1 -110.3(10) . . . . ?
C24_1 O23_1 C22_1 C21_1 15.3(13) . . . . ?
C24_1 O23_1 C22_1 C18_1 -100.0(10) . . . . ?
O25_1 C21_1 C22_1 O23_1 1.8(13) . . . . ?
C20_1 C21_1 C22_1 O23_1 -123.0(9) . . . . ?
O25_1 C21_1 C22_1 C18_1 120.6(10) . . . . ?
C20_1 C21_1 C22_1 C18_1 -4.2(10) . . . . ?
O19_1 C18_1 C22_1 O23_1 115.0(10) . . . . ?
N10_1 C18_1 C22_1 O23_1 -121.4(9) . . . . ?
O19_1 C18_1 C22_1 C21_1 0.9(10) . . . . ?
N10_1 C18_1 C22_1 C21_1 124.5(8) . . . . ?
C21_1 O25_1 C24_1 O23_1 27.5(16) . . . . ?
C21_1 O25_1 C24_1 C27_1 -95.4(15) . . . . ?
C21_1 O25_1 C24_1 C26_1 140.1(13) . . . . ?
C22_1 O23_1 C24_1 O25_1 -26.7(14) . . . . ?
C22_1 O23_1 C24_1 C27_1 102.2(13) . . . . ?
C22_1 O23_1 C24_1 C26_1 -135.0(15) . . . . ?
O19_1 C20_1 C28_1 O29_1^b 142(2) . . . . ?
C21_1 C20_1 C28_1 O29_1^b -98(2) . . . . ?
O19_1 C20_1 C28_1 O29_1^a 167.0(10) . . . . ?
C21_1 C20_1 C28_1 O29_1^a -73.0(13) . . . . ?
C20_1 C28_1 O29_1^a Si30_1^a -172.7(13) . . . . ?
C28_1 O29_1^a Si30_1^a C31_1^a 132(2) . . . . ?
C28_1 O29_1^a Si30_1^a C32_1^a 7(2) . . . . ?
C28_1 O29_1^a Si30_1^a C33_1^a -108.8(18) . . . . ?
O29_1^a Si30_1^a C33_1^a C36_1^a -180(2) . . . . ?
C31_1^a Si30_1^a C33_1^a C36_1^a -62(3) . . . . ?
C32_1^a Si30_1^a C33_1^a C36_1^a 63(3) . . . . ?
O29_1^a Si30_1^a C33_1^a C34_1^a -55(2) . . . . ?
C31_1^a Si30_1^a C33_1^a C34_1^a 62(3) . . . . ?
C32_1^a Si30_1^a C33_1^a C34_1^a -173(2) . . . . ?
O29_1^a Si30_1^a C33_1^a C35_1^a 59(2) . . . . ?
C31_1^a Si30_1^a C33_1^a C35_1^a 177(2) . . . . ?
C32_1^a Si30_1^a C33_1^a C35_1^a -58(2) . . . . ?
C20_1 C28_1 O29_1^b Si30_1^b 117(3) . . . . ?
C28_1 O29_1^b Si30_1^b C31_1^b 89(3) . . . . ?
C28_1 O29_1^b Si30_1^b C33_1^b -150(3) . . . . ?
C28_1 O29_1^b Si30_1^b C32_1^b -32(3) . . . . ?
O29_1^b Si30_1^b C33_1^b C36_1^b -172(3) . . . . ?
C31_1^b Si30_1^b C33_1^b C36_1^b -51(3) . . . . ?
C32_1^b Si30_1^b C33_1^b C36_1^b 72(3) . . . . ?
O29_1^b Si30_1^b C33_1^b C35_1^b 55(3) . . . . ?
C31_1^b Si30_1^b C33_1^b C35_1^b 176(3) . . . . ?
C32_1^b Si30_1^b C33_1^b C35_1^b -61(3) . . . . ?
O29_1^b Si30_1^b C33_1^b C34_1^b -55(2) . . . . ?
C31_1^b Si30_1^b C33_1^b C34_1^b 66(2) . . . . ?
C32_1^b Si30_1^b C33_1^b C34_1^b -171(2) . . . . ?
K1 O1_2 C2_2 N3_2 36.4(9) . . . . ?
K1 O1_2 C2_2 C7_2 -142.5(6) . . . . ?
C4_2 N3_2 C2_2 O1_2 178.4(7) . . . . ?
C4_2 N3_2 C2_2 C7_2 -2.5(10) . . . . ?
C6_2 N5_2 C4_2 N11_2 -178.3(6) . . . . ?
C6_2 N5_2 C4_2 N3_2 1.1(9) . . . . ?
C2_2 N3_2 C4_2 N5_2 0.7(11) . . . . ?
C2_2 N3_2 C4_2 N11_2 -179.8(7) . . . . ?
C4_2 N5_2 C6_2 C7_2 -1.1(10) . . . . ?
C4_2 N5_2 C6_2 N10_2 179.1(6) . . . . ?
C9_2 N10_2 C6_2 N5_2 179.4(6) . . . . ?
C18_2 N10_2 C6_2 N5_2 -4.3(11) . . . . ?
C9_2 N10_2 C6_2 C7_2 -0.4(7) . . . . ?
C18_2 N10_2 C6_2 C7_2 175.8(6) . . . . ?
N5_2 C6_2 C7_2 C2_2 -0.8(11) . . . . ?
N10_2 C6_2 C7_2 C2_2 179.0(6) . . . . ?
N5_2 C6_2 C7_2 N8_2 -178.9(6) . . . . ?
N10_2 C6_2 C7_2 N8_2 0.9(8) . . . . ?
O1_2 C2_2 C7_2 C6_2 -178.6(7) . . . . ?
N3_2 C2_2 C7_2 C6_2 2.4(9) . . . . ?
O1_2 C2_2 C7_2 N8_2 -0.8(13) . . . . ?
N3_2 C2_2 C7_2 N8_2 -179.8(7) . . . . ?
C9_2 N8_2 C7_2 C6_2 -1.0(8) . . . . ?
C9_2 N8_2 C7_2 C2_2 -178.9(7) . . . . ?
C7_2 N8_2 C9_2 N10_2 0.7(8) . . . . ?
C7_2 N8_2 C9_2 C12_2 179.9(7) . . . . ?
C6_2 N10_2 C9_2 N8_2 -0.2(8) . . . . ?
C18_2 N10_2 C9_2 N8_2 -176.6(6) . . . . ?
C6_2 N10_2 C9_2 C12_2 -179.4(7) . . . . ?
C18_2 N10_2 C9_2 C12_2 4.1(11) . . . . ?
N8_2 C9_2 C12_2 C17_2 -137.7(9) . . . . ?
N10_2 C9_2 C12_2 C17_2 41.5(12) . . . . ?
N8_2 C9_2 C12_2 C13_2 42.2(11) . . . . ?
N10_2 C9_2 C12_2 C13_2 -138.7(8) . . . . ?
C17_2 C12_2 C13_2 C14_2 1.0(13) . . . . ?
C9_2 C12_2 C13_2 C14_2 -178.8(9) . . . . ?
C12_2 C13_2 C14_2 C15_2 0.1(15) . . . . ?
C13_2 C14_2 C15_2 C16_2 -2.1(19) . . . . ?
C14_2 C15_2 C16_2 C17_2 3(2) . . . . ?
C13_2 C12_2 C17_2 C16_2 -0.3(15) . . . . ?
C9_2 C12_2 C17_2 C16_2 179.5(10) . . . . ?
C15_2 C16_2 C17_2 C12_2 -1.6(18) . . . . ?
C20_2 O19_2 C18_2 N10_2 -105.3(7) . . . . ?
C20_2 O19_2 C18_2 C22_2 18.6(8) . . . . ?
C6_2 N10_2 C18_2 O19_2 93.8(8) . . . . ?
C9_2 N10_2 C18_2 O19_2 -90.6(8) . . . . ?
C6_2 N10_2 C18_2 C22_2 -27.0(9) . . . . ?
C9_2 N10_2 C18_2 C22_2 148.6(7) . . . . ?
C18_2 O19_2 C20_2 C28_2 104.2(7) . . . . ?
C18_2 O19_2 C20_2 C21_2 -22.1(8) . . . . ?
O19_2 C20_2 C21_2 O25_2^a -110.3(9) . . . . ?
C28_2 C20_2 C21_2 O25_2^a 125.2(10) . . . . ?
O19_2 C20_2 C21_2 O25_2^b -82.6(8) . . . . ?
C28_2 C20_2 C21_2 O25_2^b 152.9(8) . . . . ?
O19_2 C20_2 C21_2 C22_2 16.3(8) . . . . ?
C28_2 C20_2 C21_2 C22_2 -108.2(8) . . . . ?
C24_2 O23_2 C22_2 C21_2 2.9(8) . . . . ?
C24_2 O23_2 C22_2 C18_2 -111.3(7) . . . . ?
O25_2^a C21_2 C22_2 O23_2 13.4(10) . . . . ?
O25_2^b C21_2 C22_2 O23_2 -23.5(9) . . . . ?
C20_2 C21_2 C22_2 O23_2 -123.1(7) . . . . ?
O25_2^a C21_2 C22_2 C18_2 131.0(8) . . . . ?
O25_2^b C21_2 C22_2 C18_2 94.0(8) . . . . ?
C20_2 C21_2 C22_2 C18_2 -5.5(8) . . . . ?
O19_2 C18_2 C22_2 O23_2 107.0(6) . . . . ?
N10_2 C18_2 C22_2 O23_2 -130.2(6) . . . . ?
O19_2 C18_2 C22_2 C21_2 -7.5(8) . . . . ?
N10_2 C18_2 C22_2 C21_2 115.3(7) . . . . ?
C22_2 O23_2 C24_2 O25_2^b 22.7(11) . . . . ?
C22_2 O23_2 C24_2 C26_2^a -141.5(13) . . . . ?
C22_2 O23_2 C24_2 O25_2^a -16.9(9) . . . . ?
C22_2 O23_2 C24_2 C27_2^b 145.6(10) . . . . ?
C22_2 O23_2 C24_2 C26_2^b -98.6(10) . . . . ?
C22_2 O23_2 C24_2 C27_2^a 91.6(11) . . . . ?
C22_2 C21_2 O25_2^a C24_2 -23.3(11) . . . . ?
C20_2 C21_2 O25_2^a C24_2 102.3(10) . . . . ?
C26_2^a C24_2 O25_2^a C21_2 155.5(13) . . . . ?
O23_2 C24_2 O25_2^a C21_2 25.1(11) . . . . ?
C27_2^a C24_2 O25_2^a C21_2 -85.8(13) . . . . ?
O23_2 C24_2 O25_2^b C21_2 -40.4(13) . . . . ?
C27_2^b C24_2 O25_2^b C21_2 -148.7(15) . . . . ?
C26_2^b C24_2 O25_2^b C21_2 70.7(15) . . . . ?
C22_2 C21_2 O25_2^b C24_2 40.6(12) . . . . ?
C20_2 C21_2 O25_2^b C24_2 147.5(11) . . . . ?
O19_2 C20_2 C28_2 O29_2^a 57(2) . . . . ?
C21_2 C20_2 C28_2 O29_2^a 179(2) . . . . ?
O19_2 C20_2 C28_2 O29_2^b 59.4(10) . . . . ?
C21_2 C20_2 C28_2 O29_2^b -179.2(8) . . . . ?
C20_2 C28_2 O29_2^a Si30_2^a -73(7) . . . . ?
C28_2 O29_2^a Si30_2^a C33_2^a -156(6) . . . . ?
C28_2 O29_2^a Si30_2^a C31_2^a 87(7) . . . . ?
C28_2 O29_2^a Si30_2^a C32_2^a -37(7) . . . . ?
O29_2^a Si30_2^a C33_2^a C35_2^a 66(3) . . . . ?
C31_2^a Si30_2^a C33_2^a C35_2^a -174(3) . . . . ?
C32_2^a Si30_2^a C33_2^a C35_2^a -53(3) . . . . ?
O29_2^a Si30_2^a C33_2^a C36_2^a -178(3) . . . . ?
C31_2^a Si30_2^a C33_2^a C36_2^a -59(3) . . . . ?
C32_2^a Si30_2^a C33_2^a C36_2^a 63(3) . . . . ?
O29_2^a Si30_2^a C33_2^a C34_2^a -54(3) . . . . ?
C31_2^a Si30_2^a C33_2^a C34_2^a 65(3) . . . . ?
C32_2^a Si30_2^a C33_2^a C34_2^a -174(3) . . . . ?
C20_2 C28_2 O29_2^b Si30_2^b -146.6(10) . . . . ?
C28_2 O29_2^b Si30_2^b C33_2^b 163.7(10) . . . . ?
C28_2 O29_2^b Si30_2^b C32_2^b -77.6(12) . . . . ?
C28_2 O29_2^b Si30_2^b C31_2^b 43.0(14) . . . . ?
O29_2^b Si30_2^b C33_2^b C35_2^b -67.8(11) . . . . ?
C32_2^b Si30_2^b C33_2^b C35_2^b 176.1(10) . . . . ?
C31_2^b Si30_2^b C33_2^b C35_2^b 52.3(12) . . . . ?
O29_2^b Si30_2^b C33_2^b C34_2^b 54.1(10) . . . . ?
C32_2^b Si30_2^b C33_2^b C34_2^b -62.0(11) . . . . ?
C31_2^b Si30_2^b C33_2^b C34_2^b 174.2(9) . . . . ?
O29_2^b Si30_2^b C33_2^b C36_2^b 172.9(9) . . . . ?
C32_2^b Si30_2^b C33_2^b C36_2^b 56.8(10) . . . . ?
C31_2^b Si30_2^b C33_2^b C36_2^b -67.0(10) . . . . ?
C33_3 Si30_3 O29_3 C28_3 -97.3(10) . . . . ?
C31_3 Si30_3 O29_3 C28_3 27.6(12) . . . . ?
C32_3 Si30_3 O29_3 C28_3 144.6(11) . . . . ?
K1 O1_3 C2_3 C7_3 -138.0(7) . . . . ?
K1 O1_3 C2_3 N3_3 40.9(11) . . . . ?
C4_3 N3_3 C2_3 O1_3 177.9(7) . . . . ?
C4_3 N3_3 C2_3 C7_3 -3.1(11) . . . . ?
C6_3 N5_3 C4_3 N11_3 -176.5(7) . . . . ?
C6_3 N5_3 C4_3 N3_3 3.3(11) . . . . ?
C2_3 N3_3 C4_3 N5_3 -1.4(12) . . . . ?
C2_3 N3_3 C4_3 N11_3 178.4(7) . . . . ?
C4_3 N5_3 C6_3 C7_3 -0.8(12) . . . . ?
C4_3 N5_3 C6_3 N10_3 176.9(7) . . . . ?
C9_3 N10_3 C6_3 N5_3 -179.6(7) . . . . ?
C18_3 N10_3 C6_3 N5_3 -0.3(13) . . . . ?
C9_3 N10_3 C6_3 C7_3 -1.5(8) . . . . ?
C18_3 N10_3 C6_3 C7_3 177.7(7) . . . . ?
N5_3 C6_3 C7_3 N8_3 179.0(8) . . . . ?
N10_3 C6_3 C7_3 N8_3 1.0(9) . . . . ?
N5_3 C6_3 C7_3 C2_3 -3.9(13) . . . . ?
N10_3 C6_3 C7_3 C2_3 178.1(7) . . . . ?
C9_3 N8_3 C7_3 C6_3 0.0(9) . . . . ?
C9_3 N8_3 C7_3 C2_3 -176.8(8) . . . . ?
O1_3 C2_3 C7_3 C6_3 -175.7(8) . . . . ?
N3_3 C2_3 C7_3 C6_3 5.4(11) . . . . ?
O1_3 C2_3 C7_3 N8_3 0.8(15) . . . . ?
N3_3 C2_3 C7_3 N8_3 -178.1(8) . . . . ?
C7_3 N8_3 C9_3 N10_3 -1.0(9) . . . . ?
C7_3 N8_3 C9_3 C12_3 177.1(7) . . . . ?
C6_3 N10_3 C9_3 N8_3 1.6(9) . . . . ?
C18_3 N10_3 C9_3 N8_3 -177.6(7) . . . . ?
C6_3 N10_3 C9_3 C12_3 -176.4(7) . . . . ?
C18_3 N10_3 C9_3 C12_3 4.3(12) . . . . ?
N8_3 C9_3 C12_3 C13_3 40.7(11) . . . . ?
N10_3 C9_3 C12_3 C13_3 -141.5(8) . . . . ?
N8_3 C9_3 C12_3 C17_3 -135.3(8) . . . . ?
N10_3 C9_3 C12_3 C17_3 42.5(11) . . . . ?
C17_3 C12_3 C13_3 C14_3 -1.2(11) . . . . ?
C9_3 C12_3 C13_3 C14_3 -177.3(7) . . . . ?
C12_3 C13_3 C14_3 C15_3 -0.3(13) . . . . ?
C13_3 C14_3 C15_3 C16_3 2.3(16) . . . . ?
C14_3 C15_3 C16_3 C17_3 -2.9(17) . . . . ?
C13_3 C12_3 C17_3 C16_3 0.7(13) . . . . ?
C9_3 C12_3 C17_3 C16_3 176.7(8) . . . . ?
C15_3 C16_3 C17_3 C12_3 1.3(15) . . . . ?
C20_3 O19_3 C18_3 N10_3 -120.0(7) . . . . ?
C20_3 O19_3 C18_3 C22_3 4.9(8) . . . . ?
C6_3 N10_3 C18_3 O19_3 83.9(9) . . . . ?
C9_3 N10_3 C18_3 O19_3 -97.0(9) . . . . ?
C6_3 N10_3 C18_3 C22_3 -37.7(12) . . . . ?
C9_3 N10_3 C18_3 C22_3 141.4(8) . . . . ?
C18_3 O19_3 C20_3 C28_3 120.3(8) . . . . ?
C18_3 O19_3 C20_3 C21_3 -4.5(8) . . . . ?
C24_3 O25_3 C21_3 C20_3 97.4(9) . . . . ?
C24_3 O25_3 C21_3 C22_3 -20.0(9) . . . . ?
O19_3 C20_3 C21_3 O25_3 -114.6(8) . . . . ?
C28_3 C20_3 C21_3 O25_3 124.7(9) . . . . ?
O19_3 C20_3 C21_3 C22_3 2.3(8) . . . . ?
C28_3 C20_3 C21_3 C22_3 -118.5(8) . . . . ?
C24_3 O23_3 C22_3 C18_3 -98.3(8) . . . . ?
C24_3 O23_3 C22_3 C21_3 15.6(9) . . . . ?
O19_3 C18_3 C22_3 O23_3 110.1(8) . . . . ?
N10_3 C18_3 C22_3 O23_3 -127.8(8) . . . . ?
O19_3 C18_3 C22_3 C21_3 -3.2(8) . . . . ?
N10_3 C18_3 C22_3 C21_3 118.9(8) . . . . ?
O25_3 C21_3 C22_3 O23_3 2.4(9) . . . . ?
C20_3 C21_3 C22_3 O23_3 -119.8(7) . . . . ?
O25_3 C21_3 C22_3 C18_3 122.8(7) . . . . ?
C20_3 C21_3 C22_3 C18_3 0.5(8) . . . . ?
C21_3 O25_3 C24_3 O23_3 30.3(9) . . . . ?
C21_3 O25_3 C24_3 C27_3 -92.8(9) . . . . ?
C21_3 O25_3 C24_3 C26_3 142.9(8) . . . . ?
C22_3 O23_3 C24_3 O25_3 -28.9(9) . . . . ?
C22_3 O23_3 C24_3 C27_3 94.5(11) . . . . ?
C22_3 O23_3 C24_3 C26_3 -144.2(9) . . . . ?
Si30_3 O29_3 C28_3 C20_3 171.1(7) . . . . ?
O19_3 C20_3 C28_3 O29_3 169.8(7) . . . . ?
C21_3 C20_3 C28_3 O29_3 -70.1(10) . . . . ?
O29_3 Si30_3 C33_3 C35_3 56.3(11) . . . . ?
C31_3 Si30_3 C33_3 C35_3 -65.3(12) . . . . ?
C32_3 Si30_3 C33_3 C35_3 173.5(11) . . . . ?
O29_3 Si30_3 C33_3 C36_3 176.5(10) . . . . ?
C31_3 Si30_3 C33_3 C36_3 54.9(12) . . . . ?
C32_3 Si30_3 C33_3 C36_3 -66.3(13) . . . . ?
O29_3 Si30_3 C33_3 C34_3 -63.6(10) . . . . ?
C31_3 Si30_3 C33_3 C34_3 174.9(10) . . . . ?
C32_3 Si30_3 C33_3 C34_3 53.7(12) . . . . ?
K1 O1_4 C2_4 N3_4 34.3(10) . . . . ?
K1 O1_4 C2_4 C7_4 -144.9(6) . . . . ?
C4_4 N3_4 C2_4 O1_4 178.9(7) . . . . ?
C4_4 N3_4 C2_4 C7_4 -1.8(10) . . . . ?
C6_4 N5_4 C4_4 N11_4 -179.3(6) . . . . ?
C6_4 N5_4 C4_4 N3_4 1.4(9) . . . . ?
C2_4 N3_4 C4_4 N11_4 -179.8(7) . . . . ?
C2_4 N3_4 C4_4 N5_4 -0.4(11) . . . . ?
C4_4 N5_4 C6_4 C7_4 0.0(10) . . . . ?
C4_4 N5_4 C6_4 N10_4 178.3(6) . . . . ?
C9_4 N10_4 C6_4 N5_4 -179.4(6) . . . . ?
C18_4 N10_4 C6_4 N5_4 -4.8(11) . . . . ?
C9_4 N10_4 C6_4 C7_4 -0.8(7) . . . . ?
C18_4 N10_4 C6_4 C7_4 173.9(7) . . . . ?
N5_4 C6_4 C7_4 N8_4 179.3(6) . . . . ?
N10_4 C6_4 C7_4 N8_4 0.8(8) . . . . ?
N5_4 C6_4 C7_4 C2_4 -2.4(11) . . . . ?
N10_4 C6_4 C7_4 C2_4 179.1(6) . . . . ?
C9_4 N8_4 C7_4 C6_4 -0.4(8) . . . . ?
C9_4 N8_4 C7_4 C2_4 -178.5(7) . . . . ?
O1_4 C2_4 C7_4 C6_4 -177.8(7) . . . . ?
N3_4 C2_4 C7_4 C6_4 3.0(9) . . . . ?
O1_4 C2_4 C7_4 N8_4 0.2(13) . . . . ?
N3_4 C2_4 C7_4 N8_4 -179.0(7) . . . . ?
C7_4 N8_4 C9_4 N10_4 -0.2(8) . . . . ?
C7_4 N8_4 C9_4 C12_4 -179.4(7) . . . . ?
C6_4 N10_4 C9_4 N8_4 0.6(8) . . . . ?
C18_4 N10_4 C9_4 N8_4 -174.2(7) . . . . ?
C6_4 N10_4 C9_4 C12_4 179.9(7) . . . . ?
C18_4 N10_4 C9_4 C12_4 5.1(12) . . . . ?
N8_4 C9_4 C12_4 C13_4 39.9(11) . . . . ?
N10_4 C9_4 C12_4 C13_4 -139.3(8) . . . . ?
N8_4 C9_4 C12_4 C17_4 -138.5(8) . . . . ?
N10_4 C9_4 C12_4 C17_4 42.3(11) . . . . ?
C17_4 C12_4 C13_4 C14_4 -1.8(12) . . . . ?
C9_4 C12_4 C13_4 C14_4 179.7(8) . . . . ?
C12_4 C13_4 C14_4 C15_4 2.1(14) . . . . ?
C13_4 C14_4 C15_4 C16_4 -0.1(18) . . . . ?
C14_4 C15_4 C16_4 C17_4 -2.1(19) . . . . ?
C13_4 C12_4 C17_4 C16_4 -0.4(13) . . . . ?
C9_4 C12_4 C17_4 C16_4 178.0(9) . . . . ?
C15_4 C16_4 C17_4 C12_4 2.3(16) . . . . ?
C20_4 O19_4 C18_4 N10_4 -105.9(8) . . . . ?
C20_4 O19_4 C18_4 C22_4 17.7(9) . . . . ?
C6_4 N10_4 C18_4 O19_4 90.4(8) . . . . ?
C9_4 N10_4 C18_4 O19_4 -96.0(9) . . . . ?
C6_4 N10_4 C18_4 C22_4 -30.5(11) . . . . ?
C9_4 N10_4 C18_4 C22_4 143.2(8) . . . . ?
C18_4 O19_4 C20_4 C28_4 109.3(8) . . . . ?
C18_4 O19_4 C20_4 C21_4 -15.7(9) . . . . ?
C24_4 O25_4 C21_4 C22_4 -18.7(9) . . . . ?
C24_4 O25_4 C21_4 C20_4 96.0(10) . . . . ?
O19_4 C20_4 C21_4 O25_4 -105.2(9) . . . . ?
C28_4 C20_4 C21_4 O25_4 132.3(9) . . . . ?
O19_4 C20_4 C21_4 C22_4 7.2(9) . . . . ?
C28_4 C20_4 C21_4 C22_4 -115.4(8) . . . . ?
C24_4 O23_4 C22_4 C21_4 15.7(8) . . . . ?
C24_4 O23_4 C22_4 C18_4 -99.6(8) . . . . ?
O25_4 C21_4 C22_4 O23_4 2.1(8) . . . . ?
C20_4 C21_4 C22_4 O23_4 -117.8(7) . . . . ?
O25_4 C21_4 C22_4 C18_4 122.8(6) . . . . ?
C20_4 C21_4 C22_4 C18_4 3.0(8) . . . . ?
O19_4 C18_4 C22_4 O23_4 104.7(8) . . . . ?
N10_4 C18_4 C22_4 O23_4 -132.9(8) . . . . ?
O19_4 C18_4 C22_4 C21_4 -12.3(8) . . . . ?
N10_4 C18_4 C22_4 C21_4 110.0(8) . . . . ?
C22_4 O23_4 C24_4 O25_4 -27.0(9) . . . . ?
C22_4 O23_4 C24_4 C27_4 96.6(12) . . . . ?
C22_4 O23_4 C24_4 C26_4 -141.8(9) . . . . ?
C21_4 O25_4 C24_4 O23_4 28.7(9) . . . . ?
C21_4 O25_4 C24_4 C27_4 -92.0(9) . . . . ?
C21_4 O25_4 C24_4 C26_4 141.7(8) . . . . ?
O19_4 C20_4 C28_4 O29_4^a 68.6(12) . . . . ?
C21_4 C20_4 C28_4 O29_4^a -170.4(11) . . . . ?
O19_4 C20_4 C28_4 O29_4^b 63.7(14) . . . . ?
C21_4 C20_4 C28_4 O29_4^b -175.3(12) . . . . ?
C20_4 C28_4 O29_4^a Si30_4^a -82.6(18) . . . . ?
C28_4 O29_4^a Si30_4^a C32_4^a 107(2) . . . . ?
C28_4 O29_4^a Si30_4^a C31_4^a -25(2) . . . . ?
C28_4 O29_4^a Si30_4^a C33_4^a -139.7(18) . . . . ?
C20_4 C28_4 O29_4^b Si30_4^b -108(2) . . . . ?
C28_4 O29_4^b Si30_4^b C33_4^b 128(2) . . . . ?
C28_4 O29_4^b Si30_4^b C31_4^b 8(3) . . . . ?
C28_4 O29_4^b Si30_4^b C32_4^b -109(3) . . . . ?
O29_4^b Si30_4^b C33_4^b C34_4^b -63(2) . . . . ?
C31_4^b Si30_4^b C33_4^b C34_4^b 54(2) . . . . ?
C32_4^b Si30_4^b C33_4^b C34_4^b 177(3) . . . . ?
O29_4^b Si30_4^b C33_4^b C35_4^b 59.9(19) . . . . ?
C31_4^b Si30_4^b C33_4^b C35_4^b 176.9(18) . . . . ?
C32_4^b Si30_4^b C33_4^b C35_4^b -61(2) . . . . ?
O29_4^b Si30_4^b C33_4^b C36_4^b 177.2(18) . . . . ?
C31_4^b Si30_4^b C33_4^b C36_4^b -66(2) . . . . ?
C32_4^b Si30_4^b C33_4^b C36_4^b 57(2) . . . . ?
K1 O1_5 C2_5 N3_5 33.2(12) . . . . ?
K1 O1_5 C2_5 C7_5 -147.3(7) . . . . ?
C4_5 N3_5 C2_5 O1_5 177.1(8) . . . . ?
C4_5 N3_5 C2_5 C7_5 -2.5(11) . . . . ?
C6_5 N5_5 C4_5 N11_5 -179.2(8) . . . . ?
C6_5 N5_5 C4_5 N3_5 0.4(12) . . . . ?
C2_5 N3_5 C4_5 N11_5 -179.5(8) . . . . ?
C2_5 N3_5 C4_5 N5_5 0.9(13) . . . . ?
C4_5 N5_5 C6_5 C7_5 0.1(13) . . . . ?
C4_5 N5_5 C6_5 N10_5 -179.5(8) . . . . ?
C9_5 N10_5 C6_5 N5_5 -179.6(9) . . . . ?
C18_5 N10_5 C6_5 N5_5 -5.1(15) . . . . ?
C9_5 N10_5 C6_5 C7_5 0.7(9) . . . . ?
C18_5 N10_5 C6_5 C7_5 175.2(9) . . . . ?
N5_5 C6_5 C7_5 C2_5 -1.9(14) . . . . ?
N10_5 C6_5 C7_5 C2_5 177.8(8) . . . . ?
N5_5 C6_5 C7_5 N8_5 179.0(8) . . . . ?
N10_5 C6_5 C7_5 N8_5 -1.4(10) . . . . ?
O1_5 C2_5 C7_5 C6_5 -176.7(8) . . . . ?
N3_5 C2_5 C7_5 C6_5 2.8(11) . . . . ?
O1_5 C2_5 C7_5 N8_5 2.3(15) . . . . ?
N3_5 C2_5 C7_5 N8_5 -178.2(8) . . . . ?
C9_5 N8_5 C7_5 C6_5 1.4(10) . . . . ?
C9_5 N8_5 C7_5 C2_5 -177.6(9) . . . . ?
C7_5 N8_5 C9_5 N10_5 -1.0(10) . . . . ?
C7_5 N8_5 C9_5 C12_5 179.1(9) . . . . ?
C6_5 N10_5 C9_5 N8_5 0.2(11) . . . . ?
C18_5 N10_5 C9_5 N8_5 -174.5(9) . . . . ?
C6_5 N10_5 C9_5 C12_5 -179.9(10) . . . . ?
C18_5 N10_5 C9_5 C12_5 5.5(16) . . . . ?
N8_5 C9_5 C12_5 C13_5 39.8(15) . . . . ?
N10_5 C9_5 C12_5 C13_5 -140.1(10) . . . . ?
N8_5 C9_5 C12_5 C17_5 -135.9(11) . . . . ?
N10_5 C9_5 C12_5 C17_5 44.2(16) . . . . ?
C17_5 C12_5 C13_5 C14_5 -3.2(15) . . . . ?
C9_5 C12_5 C13_5 C14_5 -178.9(11) . . . . ?
C12_5 C13_5 C14_5 C15_5 1.1(18) . . . . ?
C13_5 C14_5 C15_5 C16_5 -1(2) . . . . ?
C14_5 C15_5 C16_5 C17_5 4(3) . . . . ?
C13_5 C12_5 C17_5 C16_5 5.3(18) . . . . ?
C9_5 C12_5 C17_5 C16_5 -179.1(12) . . . . ?
C15_5 C16_5 C17_5 C12_5 -5(2) . . . . ?
C20_5 O19_5 C18_5 N10_5 -102.1(9) . . . . ?
C20_5 O19_5 C18_5 C22_5 24.8(10) . . . . ?
C6_5 N10_5 C18_5 O19_5 94.3(11) . . . . ?
C9_5 N10_5 C18_5 O19_5 -92.2(11) . . . . ?
C6_5 N10_5 C18_5 C22_5 -28.0(13) . . . . ?
C9_5 N10_5 C18_5 C22_5 145.5(9) . . . . ?
C18_5 O19_5 C20_5 C21_5 -21.1(11) . . . . ?
C18_5 O19_5 C20_5 C28_5 108.8(11) . . . . ?
C24_5 O25_5 C21_5 C20_5 98.3(11) . . . . ?
C24_5 O25_5 C21_5 C22_5 -17.5(12) . . . . ?
O19_5 C20_5 C21_5 O25_5 -107.8(9) . . . . ?
C28_5 C20_5 C21_5 O25_5 133.9(10) . . . . ?
O19_5 C20_5 C21_5 C22_5 8.2(10) . . . . ?
C28_5 C20_5 C21_5 C22_5 -110.2(11) . . . . ?
C24_5 O23_5 C22_5 C21_5 0.0(12) . . . . ?
C24_5 O23_5 C22_5 C18_5 -113.0(10) . . . . ?
O25_5 C21_5 C22_5 O23_5 10.6(11) . . . . ?
C20_5 C21_5 C22_5 O23_5 -111.2(9) . . . . ?
O25_5 C21_5 C22_5 C18_5 127.7(8) . . . . ?
C20_5 C21_5 C22_5 C18_5 5.9(9) . . . . ?
O19_5 C18_5 C22_5 O23_5 94.5(9) . . . . ?
N10_5 C18_5 C22_5 O23_5 -139.9(8) . . . . ?
O19_5 C18_5 C22_5 C21_5 -18.5(9) . . . . ?
N10_5 C18_5 C22_5 C21_5 107.1(9) . . . . ?
C21_5 O25_5 C24_5 O23_5 18.1(14) . . . . ?
C21_5 O25_5 C24_5 C26_5 141.1(12) . . . . ?
C21_5 O25_5 C24_5 C27_5 -95.3(11) . . . . ?
C22_5 O23_5 C24_5 O25_5 -11.1(14) . . . . ?
C22_5 O23_5 C24_5 C26_5 -138.0(12) . . . . ?
C22_5 O23_5 C24_5 C27_5 106.0(12) . . . . ?
O19_5 C20_5 C28_5 O29_5^a 158.5(15) . . . . ?
C21_5 C20_5 C28_5 O29_5^a -81.4(18) . . . . ?
O19_5 C20_5 C28_5 O29_5^b 166(2) . . . . ?
C21_5 C20_5 C28_5 O29_5^b -74(3) . . . . ?
C20_5 C28_5 O29_5^a Si30_5^a 173.1(14) . . . . ?
C28_5 O29_5^a Si30_5^a C33_5^a -171.8(18) . . . . ?
C28_5 O29_5^a Si30_5^a C32_5^a 71(2) . . . . ?
C28_5 O29_5^a Si30_5^a C31_5^a -51(2) . . . . ?
O29_5^a Si30_5^a C33_5^a C34_5^a -60.8(14) . . . . ?
C32_5^a Si30_5^a C33_5^a C34_5^a 55.4(15) . . . . ?
C31_5^a Si30_5^a C33_5^a C34_5^a -177.8(14) . . . . ?
O29_5^a Si30_5^a C33_5^a C36_5^a 179.8(17) . . . . ?
C32_5^a Si30_5^a C33_5^a C36_5^a -64.0(19) . . . . ?
C31_5^a Si30_5^a C33_5^a C36_5^a 62.9(19) . . . . ?
O29_5^a Si30_5^a C33_5^a C35_5^a 57.7(14) . . . . ?
C32_5^a Si30_5^a C33_5^a C35_5^a 173.8(14) . . . . ?
C31_5^a Si30_5^a C33_5^a C35_5^a -59.3(15) . . . . ?
C20_5 C28_5 O29_5^b Si30_5^b -146(3) . . . . ?
C28_5 O29_5^b Si30_5^b C32_5^b 16(5) . . . . ?
C28_5 O29_5^b Si30_5^b C31_5^b 137(4) . . . . ?
C28_5 O29_5^b Si30_5^b C33_5^b -104(4) . . . . ?
K1 O1_6 C2_6 N3_6 40.6(9) . . . . ?
K1 O1_6 C2_6 C7_6 -138.9(6) . . . . ?
C4_6 N3_6 C2_6 O1_6 176.6(7) . . . . ?
C4_6 N3_6 C2_6 C7_6 -3.8(10) . . . . ?
C6_6 N5_6 C4_6 N11_6 -177.0(7) . . . . ?
C6_6 N5_6 C4_6 N3_6 3.3(11) . . . . ?
C2_6 N3_6 C4_6 N5_6 -0.7(12) . . . . ?
C2_6 N3_6 C4_6 N11_6 179.6(7) . . . . ?
C4_6 N5_6 C6_6 N10_6 177.6(7) . . . . ?
C4_6 N5_6 C6_6 C7_6 -1.3(10) . . . . ?
C9_6 N10_6 C6_6 N5_6 -179.7(6) . . . . ?
C18_6 N10_6 C6_6 N5_6 8.7(11) . . . . ?
C9_6 N10_6 C6_6 C7_6 -0.6(7) . . . . ?
C18_6 N10_6 C6_6 C7_6 -172.3(6) . . . . ?
C9_6 N8_6 C7_6 C6_6 0.2(7) . . . . ?
C9_6 N8_6 C7_6 C2_6 -176.8(7) . . . . ?
N5_6 C6_6 C7_6 N8_6 179.4(6) . . . . ?
N10_6 C6_6 C7_6 N8_6 0.3(7) . . . . ?
N5_6 C6_6 C7_6 C2_6 -3.3(10) . . . . ?
N10_6 C6_6 C7_6 C2_6 177.6(6) . . . . ?
O1_6 C2_6 C7_6 N8_6 1.7(12) . . . . ?
N3_6 C2_6 C7_6 N8_6 -177.8(6) . . . . ?
O1_6 C2_6 C7_6 C6_6 -175.0(7) . . . . ?
N3_6 C2_6 C7_6 C6_6 5.5(9) . . . . ?
C7_6 N8_6 C9_6 N10_6 -0.6(7) . . . . ?
C7_6 N8_6 C9_6 C12_6 177.8(6) . . . . ?
C6_6 N10_6 C9_6 N8_6 0.8(7) . . . . ?
C18_6 N10_6 C9_6 N8_6 172.5(6) . . . . ?
C6_6 N10_6 C9_6 C12_6 -177.5(6) . . . . ?
C18_6 N10_6 C9_6 C12_6 -5.8(10) . . . . ?
N8_6 C9_6 C12_6 C13_6 47.4(9) . . . . ?
N10_6 C9_6 C12_6 C13_6 -134.4(7) . . . . ?
N8_6 C9_6 C12_6 C17_6 -131.5(8) . . . . ?
N10_6 C9_6 C12_6 C17_6 46.7(10) . . . . ?
C17_6 C12_6 C13_6 C14_6 0.1(11) . . . . ?
C9_6 C12_6 C13_6 C14_6 -178.9(7) . . . . ?
C12_6 C13_6 C14_6 C15_6 0.6(12) . . . . ?
C13_6 C14_6 C15_6 C16_6 -1.1(14) . . . . ?
C14_6 C15_6 C16_6 C17_6 1.0(16) . . . . ?
C13_6 C12_6 C17_6 C16_6 -0.2(12) . . . . ?
C9_6 C12_6 C17_6 C16_6 178.7(8) . . . . ?
C15_6 C16_6 C17_6 C12_6 -0.4(14) . . . . ?
C20_6 O19_6 C18_6 N10_6 -120.1(7) . . . . ?
C20_6 O19_6 C18_6 C22_6 6.3(8) . . . . ?
C6_6 N10_6 C18_6 O19_6 77.7(8) . . . . ?
C9_6 N10_6 C18_6 O19_6 -92.4(7) . . . . ?
C6_6 N10_6 C18_6 C22_6 -43.5(9) . . . . ?
C9_6 N10_6 C18_6 C22_6 146.4(7) . . . . ?
C18_6 O19_6 C20_6 C28_6 122.9(8) . . . . ?
C18_6 O19_6 C20_6 C21_6 1.7(9) . . . . ?
C24_6 O25_6 C21_6 C22_6 -9.6(13) . . . . ?
C24_6 O25_6 C21_6 C20_6 104.9(10) . . . . ?
O19_6 C20_6 C21_6 O25_6 -124.6(8) . . . . ?
C28_6 C20_6 C21_6 O25_6 116.7(10) . . . . ?
O19_6 C20_6 C21_6 C22_6 -8.9(10) . . . . ?
C28_6 C20_6 C21_6 C22_6 -127.7(8) . . . . ?
C24_6 O23_6 C22_6 C21_6 -27.0(13) . . . . ?
C24_6 O23_6 C22_6 C18_6 -140.5(9) . . . . ?
O25_6 C21_6 C22_6 O23_6 21.7(12) . . . . ?
C20_6 C21_6 C22_6 O23_6 -99.6(9) . . . . ?
O25_6 C21_6 C22_6 C18_6 134.0(9) . . . . ?
C20_6 C21_6 C22_6 C18_6 12.6(10) . . . . ?
O19_6 C18_6 C22_6 O23_6 97.4(8) . . . . ?
N10_6 C18_6 C22_6 O23_6 -140.0(7) . . . . ?
O19_6 C18_6 C22_6 C21_6 -12.1(9) . . . . ?
N10_6 C18_6 C22_6 C21_6 110.6(8) . . . . ?
C22_6 O23_6 C24_6 O25_6 21.6(13) . . . . ?
C22_6 O23_6 C24_6 C26_6 -93.2(14) . . . . ?
C22_6 O23_6 C24_6 C27_6 136.3(15) . . . . ?
C21_6 O25_6 C24_6 O23_6 -6.5(14) . . . . ?
C21_6 O25_6 C24_6 C26_6 113.9(11) . . . . ?
C21_6 O25_6 C24_6 C27_6 -131.3(12) . . . . ?
O19_6 C20_6 C28_6 O29_6^a -177.3(10) . . . . ?
C21_6 C20_6 C28_6 O29_6^a -59.2(13) . . . . ?
O19_6 C20_6 C28_6 O29_6^b 159.0(19) . . . . ?
C21_6 C20_6 C28_6 O29_6^b -83(2) . . . . ?
C20_6 C28_6 O29_6^a Si30_6^a -130.6(13) . . . . ?
C28_6 O29_6^a Si30_6^a C31_6^a -32(2) . . . . ?
C28_6 O29_6^a Si30_6^a C32_6^a -157.7(18) . . . . ?
C28_6 O29_6^a Si30_6^a C33_6^a 88.1(18) . . . . ?
C20_6 C28_6 O29_6^b Si30_6^b 145(3) . . . . ?
C28_6 O29_6^b Si30_6^b C31_6^b 54(4) . . . . ?
C28_6 O29_6^b Si30_6^b C32_6^b -70(4) . . . . ?
C28_6 O29_6^b Si30_6^b C33_6^b 175(3) . . . . ?
K1 O1_7 C2_7 N3_7 37.5(11) . . . . ?
K1 O1_7 C2_7 C7_7 -140.9(7) . . . . ?
C4_7 N3_7 C2_7 O1_7 178.5(9) . . . . ?
C4_7 N3_7 C2_7 C7_7 -2.9(12) . . . . ?
C6_7 N5_7 C4_7 N11_7 -179.8(10) . . . . ?
C6_7 N5_7 C4_7 N3_7 -2.6(15) . . . . ?
C2_7 N3_7 C4_7 N5_7 3.1(16) . . . . ?
C2_7 N3_7 C4_7 N11_7 -179.7(9) . . . . ?
C9_7 N10_7 C6_7 C7_7 1.7(10) . . . . ?
C18_7^b N10_7 C6_7 C7_7 -164.9(13) . . . . ?
C18_7^a N10_7 C6_7 C7_7 176.3(10) . . . . ?
C9_7 N10_7 C6_7 N5_7 -178.2(9) . . . . ?
C18_7^b N10_7 C6_7 N5_7 15(2) . . . . ?
C18_7^a N10_7 C6_7 N5_7 -3.6(16) . . . . ?
C4_7 N5_7 C6_7 C7_7 2.8(15) . . . . ?
C4_7 N5_7 C6_7 N10_7 -177.3(9) . . . . ?
N10_7 C6_7 C7_7 C2_7 176.9(8) . . . . ?
N5_7 C6_7 C7_7 C2_7 -3.2(16) . . . . ?
N10_7 C6_7 C7_7 N8_7 -2.6(11) . . . . ?
N5_7 C6_7 C7_7 N8_7 177.4(9) . . . . ?
O1_7 C2_7 C7_7 C6_7 -178.7(9) . . . . ?
N3_7 C2_7 C7_7 C6_7 2.8(12) . . . . ?
O1_7 C2_7 C7_7 N8_7 0.7(16) . . . . ?
N3_7 C2_7 C7_7 N8_7 -177.8(8) . . . . ?
C9_7 N8_7 C7_7 C6_7 2.4(10) . . . . ?
C9_7 N8_7 C7_7 C2_7 -177.0(9) . . . . ?
C7_7 N8_7 C9_7 N10_7 -1.3(10) . . . . ?
C7_7 N8_7 C9_7 C12_7 176.3(9) . . . . ?
C6_7 N10_7 C9_7 N8_7 -0.2(11) . . . . ?
C18_7^b N10_7 C9_7 N8_7 169.3(11) . . . . ?
C18_7^a N10_7 C9_7 N8_7 -174.2(11) . . . . ?
C6_7 N10_7 C9_7 C12_7 -177.6(10) . . . . ?
C18_7^b N10_7 C9_7 C12_7 -8.1(16) . . . . ?
C18_7^a N10_7 C9_7 C12_7 8.4(18) . . . . ?
N8_7 C9_7 C12_7 C13_7 43.5(15) . . . . ?
N10_7 C9_7 C12_7 C13_7 -139.3(11) . . . . ?
N8_7 C9_7 C12_7 C17_7 -133.4(13) . . . . ?
N10_7 C9_7 C12_7 C17_7 43.9(18) . . . . ?
C17_7 C12_7 C13_7 C14_7 0.3(17) . . . . ?
C9_7 C12_7 C13_7 C14_7 -176.6(12) . . . . ?
C12_7 C13_7 C14_7 C15_7 -0.9(19) . . . . ?
C13_7 C14_7 C15_7 C16_7 1(3) . . . . ?
C14_7 C15_7 C16_7 C17_7 0(3) . . . . ?
C13_7 C12_7 C17_7 C16_7 0(2) . . . . ?
C9_7 C12_7 C17_7 C16_7 177.2(14) . . . . ?
C15_7 C16_7 C17_7 C12_7 0(3) . . . . ?
C20_7^a C28_7^a O29_7^a Si30_7^a -179.6(13) . . . . ?
C28_7^a O29_7^a Si30_7^a C33_7^a 168.4(17) . . . . ?
C28_7^a O29_7^a Si30_7^a C31_7^a 49(2) . . . . ?
C28_7^a O29_7^a Si30_7^a C32_7^a -73(2) . . . . ?
O29_7^a Si30_7^a C33_7^a C34_7^a -64(2) . . . . ?
C31_7^a Si30_7^a C33_7^a C34_7^a 52(2) . . . . ?
C32_7^a Si30_7^a C33_7^a C34_7^a 178(2) . . . . ?
O29_7^a Si30_7^a C33_7^a C36_7^a 170.0(18) . . . . ?
C31_7^a Si30_7^a C33_7^a C36_7^a -74(2) . . . . ?
C32_7^a Si30_7^a C33_7^a C36_7^a 51(2) . . . . ?
O29_7^a Si30_7^a C33_7^a C35_7^a 54(2) . . . . ?
C31_7^a Si30_7^a C33_7^a C35_7^a 170(2) . . . . ?
C32_7^a Si30_7^a C33_7^a C35_7^a -65(3) . . . . ?
C9_7 N10_7 C18_7^a O19_7^a -94.9(17) . . . . ?
C6_7 N10_7 C18_7^a O19_7^a 92.1(14) . . . . ?
C9_7 N10_7 C18_7^a C22_7^a 140.9(14) . . . . ?
C6_7 N10_7 C18_7^a C22_7^a -32(2) . . . . ?
N10_7 C18_7^a O19_7^a C20_7^a -107.0(15) . . . . ?
C22_7^a C18_7^a O19_7^a C20_7^a 28.8(18) . . . . ?
C18_7^a O19_7^a C20_7^a C28_7^a 99.7(18) . . . . ?
C18_7^a O19_7^a C20_7^a C21_7^a -27.3(18) . . . . ?
O29_7^a C28_7^a C20_7^a O19_7^a 173.9(14) . . . . ?
O29_7^a C28_7^a C20_7^a C21_7^a -64.4(19) . . . . ?
O19_7^a C20_7^a C21_7^a O25_7^a -101.7(13) . . . . ?
C28_7^a C20_7^a C21_7^a O25_7^a 133.1(14) . . . . ?
O19_7^a C20_7^a C21_7^a C22_7^a 12.5(15) . . . . ?
C28_7^a C20_7^a C21_7^a C22_7^a -112.6(15) . . . . ?
O25_7^a C21_7^a C22_7^a O23_7^a 3.2(16) . . . . ?
C20_7^a C21_7^a C22_7^a O23_7^a -113.8(13) . . . . ?
O25_7^a C21_7^a C22_7^a C18_7^a 120.9(14) . . . . ?
C20_7^a C21_7^a C22_7^a C18_7^a 3.9(16) . . . . ?
O19_7^a C18_7^a C22_7^a O23_7^a 91.9(16) . . . . ?
N10_7 C18_7^a C22_7^a O23_7^a -139.8(15) . . . . ?
O19_7^a C18_7^a C22_7^a C21_7^a -19.0(17) . . . . ?
N10_7 C18_7^a C22_7^a C21_7^a 109.4(16) . . . . ?
C21_7^a C22_7^a O23_7^a C24_7^a -23.6(17) . . . . ?
C18_7^a C22_7^a O23_7^a C24_7^a -137.2(14) . . . . ?
C22_7^a O23_7^a C24_7^a O25_7^a 36.0(18) . . . . ?
C22_7^a O23_7^a C24_7^a C26_7^a -83.0(17) . . . . ?
C22_7^a O23_7^a C24_7^a C27_7^a 151.7(14) . . . . ?
C20_7^a C21_7^a O25_7^a C24_7^a 132.3(14) . . . . ?
C22_7^a C21_7^a O25_7^a C24_7^a 19.1(18) . . . . ?
O23_7^a C24_7^a O25_7^a C21_7^a -33.5(18) . . . . ?
C26_7^a C24_7^a O25_7^a C21_7^a 86.0(17) . . . . ?
C27_7^a C24_7^a O25_7^a C21_7^a -148.7(16) . . . . ?
C20_7^b C28_7^b O29_7^b Si30_7^b 127.5(13) . . . . ?
C28_7^b O29_7^b Si30_7^b C33_7^b 178.0(13) . . . . ?
C28_7^b O29_7^b Si30_7^b C31_7^b 54.6(16) . . . . ?
C28_7^b O29_7^b Si30_7^b C32_7^b -62.7(15) . . . . ?
O29_7^b Si30_7^b C33_7^b C35_7^b 53.7(16) . . . . ?
C31_7^b Si30_7^b C33_7^b C35_7^b 174.8(14) . . . . ?
C32_7^b Si30_7^b C33_7^b C35_7^b -65.7(16) . . . . ?
O29_7^b Si30_7^b C33_7^b C34_7^b -66.0(16) . . . . ?
C31_7^b Si30_7^b C33_7^b C34_7^b 55.2(17) . . . . ?
C32_7^b Si30_7^b C33_7^b C34_7^b 174.6(15) . . . . ?
O29_7^b Si30_7^b C33_7^b C36_7^b 179.5(17) . . . . ?
C31_7^b Si30_7^b C33_7^b C36_7^b -59.4(19) . . . . ?
C32_7^b Si30_7^b C33_7^b C36_7^b 60.1(19) . . . . ?
C9_7 N10_7 C18_7^b O19_7^b -86.2(16) . . . . ?
C6_7 N10_7 C18_7^b O19_7^b 79.1(18) . . . . ?
C9_7 N10_7 C18_7^b C22_7^b 153.9(11) . . . . ?
C6_7 N10_7 C18_7^b C22_7^b -41(2) . . . . ?
N10_7 C18_7^b O19_7^b C20_7^b -111.4(14) . . . . ?
C22_7^b C18_7^b O19_7^b C20_7^b 5.3(18) . . . . ?
C18_7^b O19_7^b C20_7^b C28_7^b 108.0(15) . . . . ?
C18_7^b O19_7^b C20_7^b C21_7^b -19.0(15) . . . . ?
O29_7^b C28_7^b C20_7^b O19_7^b 171.4(12) . . . . ?
O29_7^b C28_7^b C20_7^b C21_7^b -67.4(17) . . . . ?
O19_7^b C20_7^b C21_7^b O25_7^b -84.6(13) . . . . ?
C28_7^b C20_7^b C21_7^b O25_7^b 152.5(13) . . . . ?
O19_7^b C20_7^b C21_7^b C22_7^b 25.4(15) . . . . ?
C28_7^b C20_7^b C21_7^b C22_7^b -97.6(15) . . . . ?
O25_7^b C21_7^b C22_7^b O23_7^b -20.3(18) . . . . ?
C20_7^b C21_7^b C22_7^b O23_7^b -136.1(14) . . . . ?
O25_7^b C21_7^b C22_7^b C18_7^b 94.6(14) . . . . ?
C20_7^b C21_7^b C22_7^b C18_7^b -21.2(16) . . . . ?
O19_7^b C18_7^b C22_7^b O23_7^b 124.6(15) . . . . ?
N10_7 C18_7^b C22_7^b O23_7^b -115.5(14) . . . . ?
O19_7^b C18_7^b C22_7^b C21_7^b 10.5(18) . . . . ?
N10_7 C18_7^b C22_7^b C21_7^b 130.5(13) . . . . ?
C21_7^b C22_7^b O23_7^b C24_7^b 2.7(19) . . . . ?
C18_7^b C22_7^b O23_7^b C24_7^b -107.7(15) . . . . ?
C22_7^b O23_7^b C24_7^b O25_7^b 16.2(19) . . . . ?
C22_7^b O23_7^b C24_7^b C27_7^b 133.7(16) . . . . ?
C22_7^b O23_7^b C24_7^b C26_7^b -99.9(18) . . . . ?
C27_7^b C24_7^b O25_7^b C21_7^b -148.8(17) . . . . ?
O23_7^b C24_7^b O25_7^b C21_7^b -30.2(18) . . . . ?
C26_7^b C24_7^b O25_7^b C21_7^b 84.7(18) . . . . ?
C22_7^b C21_7^b O25_7^b C24_7^b 30.9(17) . . . . ?
C20_7^b C21_7^b O25_7^b C24_7^b 142.9(13) . . . . ?
K1 O1_8 C2_8 N3_8 39.3(9) . . . . ?
K1 O1_8 C2_8 C7_8 -141.5(7) . . . . ?
C4_8 N3_8 C2_8 O1_8 179.4(7) . . . . ?
C4_8 N3_8 C2_8 C7_8 0.1(11) . . . . ?
C6_8 N5_8 C4_8 N11_8 -179.7(9) . . . . ?
C6_8 N5_8 C4_8 N3_8 2.3(14) . . . . ?
C2_8 N3_8 C4_8 N5_8 -2.4(14) . . . . ?
C2_8 N3_8 C4_8 N11_8 179.6(8) . . . . ?
C4_8 N5_8 C6_8 N10_8 179.6(9) . . . . ?
C4_8 N5_8 C6_8 C7_8 -0.2(15) . . . . ?
C9_8 N10_8 C6_8 N5_8 179.4(9) . . . . ?
C18_8 N10_8 C6_8 N5_8 2.6(15) . . . . ?
C9_8 N10_8 C6_8 C7_8 -0.7(9) . . . . ?
C18_8 N10_8 C6_8 C7_8 -177.5(8) . . . . ?
C9_8 N8_8 C7_8 C6_8 0.6(10) . . . . ?
C9_8 N8_8 C7_8 C2_8 -177.3(9) . . . . ?
N5_8 C6_8 C7_8 N8_8 180.0(9) . . . . ?
N10_8 C6_8 C7_8 N8_8 0.1(10) . . . . ?
N5_8 C6_8 C7_8 C2_8 -1.9(14) . . . . ?
N10_8 C6_8 C7_8 C2_8 178.3(7) . . . . ?
O1_8 C2_8 C7_8 N8_8 0.3(14) . . . . ?
N3_8 C2_8 C7_8 N8_8 179.5(8) . . . . ?
O1_8 C2_8 C7_8 C6_8 -177.5(8) . . . . ?
N3_8 C2_8 C7_8 C6_8 1.7(11) . . . . ?
C7_8 N8_8 C9_8 N10_8 -1.1(10) . . . . ?
C7_8 N8_8 C9_8 C12_8 180.0(9) . . . . ?
C6_8 N10_8 C9_8 N8_8 1.2(10) . . . . ?
C18_8 N10_8 C9_8 N8_8 178.2(8) . . . . ?
C6_8 N10_8 C9_8 C12_8 -180.0(10) . . . . ?
C18_8 N10_8 C9_8 C12_8 -3.0(14) . . . . ?
N8_8 C9_8 C12_8 C13_8 40.8(15) . . . . ?
N10_8 C9_8 C12_8 C13_8 -137.9(11) . . . . ?
N8_8 C9_8 C12_8 C17_8 -132.6(12) . . . . ?
N10_8 C9_8 C12_8 C17_8 48.7(17) . . . . ?
C17_8 C12_8 C13_8 C14_8 -1.9(18) . . . . ?
C9_8 C12_8 C13_8 C14_8 -175.4(14) . . . . ?
C12_8 C13_8 C14_8 C15_8 3(2) . . . . ?
C13_8 C14_8 C15_8 C16_8 -2(3) . . . . ?
C14_8 C15_8 C16_8 C17_8 1(4) . . . . ?
C13_8 C12_8 C17_8 C16_8 1(2) . . . . ?
C9_8 C12_8 C17_8 C16_8 173.9(14) . . . . ?
C15_8 C16_8 C17_8 C12_8 0(3) . . . . ?
C20_8 O19_8 C18_8 N10_8 -93.8(8) . . . . ?
C20_8 O19_8 C18_8 C22_8 29.3(8) . . . . ?
C6_8 N10_8 C18_8 O19_8 95.5(10) . . . . ?
C9_8 N10_8 C18_8 O19_8 -80.7(9) . . . . ?
C6_8 N10_8 C18_8 C22_8 -24.0(12) . . . . ?
C9_8 N10_8 C18_8 C22_8 159.7(8) . . . . ?
C18_8 O19_8 C20_8 C28_8 97.8(12) . . . . ?
C18_8 O19_8 C20_8 C21_8 -24.6(9) . . . . ?
C24_8 O25_8 C21_8 C20_8 123.9(10) . . . . ?
C24_8 O25_8 C21_8 C22_8 11.1(14) . . . . ?
O19_8 C20_8 C21_8 O25_8 -103.4(8) . . . . ?
C28_8 C20_8 C21_8 O25_8 134.1(8) . . . . ?
O19_8 C20_8 C21_8 C22_8 9.7(9) . . . . ?
C28_8 C20_8 C21_8 C22_8 -112.9(8) . . . . ?
C24_8 O23_8 C22_8 C18_8 -140.2(9) . . . . ?
C24_8 O23_8 C22_8 C21_8 -31.0(12) . . . . ?
O19_8 C18_8 C22_8 O23_8 86.2(8) . . . . ?
N10_8 C18_8 C22_8 O23_8 -151.5(7) . . . . ?
O19_8 C18_8 C22_8 C21_8 -21.6(8) . . . . ?
N10_8 C18_8 C22_8 C21_8 100.8(8) . . . . ?
O25_8 C21_8 C22_8 O23_8 12.6(13) . . . . ?
C20_8 C21_8 C22_8 O23_8 -103.7(9) . . . . ?
O25_8 C21_8 C22_8 C18_8 123.2(10) . . . . ?
C20_8 C21_8 C22_8 C18_8 6.9(9) . . . . ?
C21_8 O25_8 C24_8 O23_8 -30.6(12) . . . . ?
C21_8 O25_8 C24_8 C27_8 88.2(12) . . . . ?
C21_8 O25_8 C24_8 C26_8 -144.9(10) . . . . ?
C22_8 O23_8 C24_8 O25_8 39.2(11) . . . . ?
C22_8 O23_8 C24_8 C27_8 -80.8(12) . . . . ?
C22_8 O23_8 C24_8 C26_8 155.5(11) . . . . ?
O19_8 C20_8 C28_8 O29_8^a 137.1(14) . . . . ?
C21_8 C20_8 C28_8 O29_8^a -103.5(15) . . . . ?
O19_8 C20_8 C28_8 O29_8^b -168.3(11) . . . . ?
C21_8 C20_8 C28_8 O29_8^b -48.9(12) . . . . ?
C20_8 C28_8 O29_8^a Si30_8^a 173.4(12) . . . . ?
C28_8 O29_8^a Si30_8^a C31_8^a 102.4(16) . . . . ?
C28_8 O29_8^a Si30_8^a C32_8^a -23(2) . . . . ?
C28_8 O29_8^a Si30_8^a C33_8^a -137.7(15) . . . . ?
C20_8 C28_8 O29_8^b Si30_8^b -174.0(11) . . . . ?
C32_8^b Si30_8^b O29_8^b C28_8 -148.4(15) . . . . ?
C33_8^b Si30_8^b O29_8^b C28_8 94.0(15) . . . . ?
C31_8^b Si30_8^b O29_8^b C28_8 -26(2) . . . . ?
O29_8^b Si30_8^b C33_8^b C34_8^b -54(2) . . . . ?
C32_8^b Si30_8^b C33_8^b C34_8^b -169(2) . . . . ?
C31_8^b Si30_8^b C33_8^b C34_8^b 64(3) . . . . ?
O29_8^b Si30_8^b C33_8^b C36_8^b -176(2) . . . . ?
C32_8^b Si30_8^b C33_8^b C36_8^b 69(3) . . . . ?
C31_8^b Si30_8^b C33_8^b C36_8^b -58(3) . . . . ?
O29_8^b Si30_8^b C33_8^b C35_8^b 67.2(17) . . . . ?
C32_8^b Si30_8^b C33_8^b C35_8^b -48(2) . . . . ?
C31_8^b Si30_8^b C33_8^b C35_8^b -174.5(18) . . . . ?
F46_12 P41_12 F45_12 F45_12 -8(3) . . . 2_775 ?
F44_12 P41_12 F45_12 F45_12 163(2) . . . 2_775 ?
F42_12 P41_12 F45_12 F45_12 -107(2) . . . 2_775 ?
F47_12 P41_12 F45_12 F45_12 75(2) . . . 2_775 ?
N41_26^a C42_26^a C43_26^a C43_26^a -133(12) . . . 2_675 ?

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.085


# start Validation Reply Form
_vrf_PLAT602_HY_III_8_4_8Ph_G_KPF6 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Voids in the structure are probably filled with 
heavily disordered solvent that cannot be modeled. 
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HY_264_1_Ba
_database_code_depnum_ccdc_archive 'CCDC 1871754'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojtas'
;University of South Florida
United States of America
;
_audit_update_record             
;
2018-10-06 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C222.52 H296 Ba N43.76 O51.50 Si8'
_chemical_formula_weight         4770.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   28.10(5)
_cell_length_b                   36.715(2)
_cell_length_c                   29.3334(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.061(3)
_cell_angle_gamma                90
_cell_volume                     29964(51)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9495
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      68.2

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             10070
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.898
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            163061
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.348
_diffrn_reflns_theta_max         58.983
_diffrn_reflns_theta_full        58.983
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_point_group_measured_fraction_full 0.737
_reflns_number_total             63603
_reflns_number_gt                45258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.501
_reflns_Friedel_fraction_max     0.501
_reflns_Friedel_fraction_full    0.501

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 9891 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.184(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         63603
_refine_ls_number_parameters     6115
_refine_ls_number_restraints     21808
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.1184
_refine_ls_wR_factor_ref         0.3391
_refine_ls_wR_factor_gt          0.3060
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_restrained_S_all      1.227
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.99568(3) 0.69006(2) 0.73980(3) 0.0721(2) Uani 1 1 d . U . . .
Ba2 Ba 0.50718(3) 0.56939(3) 0.75250(3) 0.0774(3) Uani 1 1 d . U . . .
O1_1 O 1.0787(3) 0.6642(2) 0.7881(3) 0.075(2) Uani 1 1 d . U . . .
C2_1 C 1.0923(4) 0.6321(4) 0.8011(5) 0.068(2) Uani 1 1 d . U . . .
N3_1 N 1.0793(3) 0.6032(3) 0.7717(4) 0.070(2) Uani 1 1 d . U . . .
H3_1 H 1.063214 0.608165 0.744451 0.084 Uiso 1 1 calc R U . . .
C4_1 C 1.0896(5) 0.5675(4) 0.7820(5) 0.076(3) Uani 1 1 d . U . . .
N5_1 N 1.1149(4) 0.5569(3) 0.8218(4) 0.080(3) Uani 1 1 d . U . . .
C6_1 C 1.1268(5) 0.5853(4) 0.8501(5) 0.080(3) Uani 1 1 d D U . . .
C7_1 C 1.1156(5) 0.6223(4) 0.8428(5) 0.077(3) Uani 1 1 d . U . . .
N8_1 N 1.1357(4) 0.6423(3) 0.8819(4) 0.082(3) Uani 1 1 d D U . . .
C9_1 C 1.1566(6) 0.6184(4) 0.9098(5) 0.095(4) Uani 1 1 d D U . . .
N10_1 N 1.1529(4) 0.5828(3) 0.8935(5) 0.087(3) Uani 1 1 d D U . . .
N11_1 N 1.0750(4) 0.5421(3) 0.7514(4) 0.079(3) Uani 1 1 d . U . . .
H11A_1 H 1.081945 0.519098 0.757540 0.094 Uiso 1 1 calc R U . . .
H11B_1 H 1.058268 0.548151 0.724807 0.094 Uiso 1 1 calc R U . . .
C12_1 C 1.1808(5) 0.6286(4) 0.9565(5) 0.105(4) Uani 1 1 d D U . . .
C13_1 C 1.1564(6) 0.6518(5) 0.9821(5) 0.119(5) Uani 1 1 d D U . . .
H13_1 H 1.125109 0.659884 0.969690 0.143 Uiso 1 1 calc R U . . .
C14_1 C 1.1764(7) 0.6637(5) 1.0251(6) 0.140(6) Uani 1 1 d D U . . .
C15_1 C 1.2225(7) 0.6513(6) 1.0416(7) 0.145(6) Uani 1 1 d D U . . .
H15_1 H 1.237273 0.659074 1.071064 0.175 Uiso 1 1 calc R U . . .
C16_1 C 1.2475(7) 0.6280(6) 1.0163(7) 0.146(6) Uani 1 1 d D U . . .
H16_1 H 1.279066 0.620335 1.028233 0.175 Uiso 1 1 calc R U . . .
C17_1 C 1.2261(6) 0.6160(5) 0.9735(6) 0.125(5) Uani 1 1 d D U . . .
H17_1 H 1.242333 0.599442 0.956186 0.150 Uiso 1 1 calc R U . . .
C18_1 C 1.1731(5) 0.5496(4) 0.9172(6) 0.098(4) Uani 1 1 d D U . . .
H18_1 H 1.177782 0.554660 0.951064 0.118 Uiso 1 1 calc R U . . .
O19_1 O 1.2179(4) 0.5418(3) 0.9046(5) 0.117(3) Uani 1 1 d D U . . .
C20_1 C 1.2163(6) 0.5082(5) 0.8810(7) 0.126(5) Uani 1 1 d D U . . .
H20_1 H 1.242812 0.492351 0.896172 0.151 Uiso 1 1 calc DR U . . .
C21_1 C 1.1677(7) 0.4893(4) 0.8846(8) 0.139(5) Uani 1 1 d D U . . .
H21_1 H 1.150684 0.485120 0.852802 0.167 Uiso 1 1 calc R U . . .
C22_1 C 1.1390(6) 0.5170(4) 0.9086(6) 0.110(4) Uani 1 1 d D U . . .
H22_1 H 1.108917 0.524065 0.888132 0.132 Uiso 1 1 calc R U . . .
O23_1 O 1.1282(7) 0.5012(4) 0.9498(5) 0.168(6) Uani 1 1 d D U . . .
C24_1 C 1.1566(9) 0.4678(6) 0.9544(9) 0.198(8) Uani 1 1 d D U . . .
O25_1 O 1.1683(8) 0.4569(4) 0.9087(8) 0.199(7) Uani 1 1 d D U . . .
C26_1 C 1.2032(11) 0.4734(11) 0.9820(14) 0.268(16) Uani 1 1 d D U . . .
H26A_1 H 1.221218 0.450501 0.984388 0.402 Uiso 1 1 calc DR U . . .
H26B_1 H 1.221128 0.491933 0.967432 0.402 Uiso 1 1 calc DR U . . .
H26C_1 H 1.198561 0.481637 1.012900 0.402 Uiso 1 1 calc R U . . .
C27_1 C 1.1234(11) 0.4390(7) 0.9667(11) 0.195(12) Uani 1 1 d D U . . .
H27A_1 H 1.093938 0.439164 0.944357 0.293 Uiso 1 1 calc R U . . .
H27B_1 H 1.138967 0.415124 0.966118 0.293 Uiso 1 1 calc R U . . .
H27C_1 H 1.115293 0.443625 0.997574 0.293 Uiso 1 1 calc R U . . .
C28_1 C 1.2211(7) 0.5115(5) 0.8313(7) 0.131(5) Uani 1 1 d D U . . .
H28A_1 H 1.216882 0.487389 0.816133 0.157 Uiso 1 1 calc R U . . .
H28B_1 H 1.196411 0.528279 0.815803 0.157 Uiso 1 1 calc R U . . .
O29_1 O 1.2672(5) 0.5251(3) 0.8287(6) 0.145(5) Uani 1 1 d D U . . .
Si30_1 Si 1.2803(3) 0.5624(2) 0.7998(3) 0.146(2) Uani 1 1 d D U . . .
C31_1 C 1.2355(6) 0.5982(5) 0.8064(9) 0.169(10) Uani 1 1 d D U . . .
H31A_1 H 1.242944 0.620122 0.789652 0.254 Uiso 1 1 calc R U . . .
H31B_1 H 1.203345 0.589480 0.794070 0.254 Uiso 1 1 calc R U . . .
H31C_1 H 1.236516 0.604108 0.839162 0.254 Uiso 1 1 calc R U . . .
C32_1 C 1.2842(11) 0.5515(8) 0.7381(6) 0.241(14) Uani 1 1 d D U . . .
H32A_1 H 1.291835 0.573698 0.721984 0.362 Uiso 1 1 calc R U . . .
H32B_1 H 1.309466 0.533348 0.736439 0.362 Uiso 1 1 calc R U . . .
H32C_1 H 1.253323 0.541757 0.723425 0.362 Uiso 1 1 calc R U . . .
C33_1 C 1.3414(6) 0.5760(6) 0.8291(8) 0.182(7) Uani 1 1 d D U . . .
C34_1 C 1.3401(8) 0.5845(6) 0.8805(8) 0.207(11) Uani 1 1 d D U . . .
H34A_1 H 1.316724 0.603843 0.883164 0.310 Uiso 1 1 calc DR U . . .
H34B_1 H 1.330803 0.562499 0.896023 0.310 Uiso 1 1 calc DR U . . .
H34C_1 H 1.372047 0.592395 0.894788 0.310 Uiso 1 1 calc R U . . .
C35_1 C 1.3785(6) 0.5456(8) 0.8271(11) 0.250(16) Uani 1 1 d D U . . .
H35A_1 H 1.367508 0.523409 0.841008 0.376 Uiso 1 1 calc R U . . .
H35B_1 H 1.382261 0.540757 0.794937 0.376 Uiso 1 1 calc R U . . .
H35C_1 H 1.409443 0.553173 0.844088 0.376 Uiso 1 1 calc R U . . .
C36_1 C 1.3584(8) 0.6110(7) 0.8072(12) 0.271(18) Uani 1 1 d D U . . .
H36A_1 H 1.334494 0.630330 0.808608 0.407 Uiso 1 1 calc R U . . .
H36B_1 H 1.389262 0.618746 0.824190 0.407 Uiso 1 1 calc R U . . .
H36C_1 H 1.362080 0.606330 0.775039 0.407 Uiso 1 1 calc R U . . .
C37_1 C 1.1451(9) 0.6825(6) 1.0544(7) 0.168(8) Uani 1 1 d D U . . .
O38_1 O 1.1025(8) 0.6889(6) 1.0396(7) 0.178(6) Uani 1 1 d D U . . .
C39_1 C 1.1630(16) 0.6927(13) 1.1024(9) 0.27(2) Uani 1 1 d D U . . .
H39A_1 H 1.197039 0.686135 1.109569 0.404 Uiso 1 1 calc R U . . .
H39B_1 H 1.159348 0.719029 1.106330 0.404 Uiso 1 1 calc R U . . .
H39C_1 H 1.144541 0.679734 1.123320 0.404 Uiso 1 1 calc R U . . .
O1_2 O 1.0247(3) 0.6316(2) 0.6918(3) 0.0704(18) Uani 1 1 d . U . . .
C2_2 C 1.0085(4) 0.6195(3) 0.6538(5) 0.066(2) Uani 1 1 d . U . . .
N3_2 N 0.9946(4) 0.6428(3) 0.6166(4) 0.069(2) Uani 1 1 d . U . . .
H3_2 H 0.998265 0.666264 0.621917 0.082 Uiso 1 1 calc R U . . .
C4_2 C 0.9756(5) 0.6327(4) 0.5718(5) 0.071(3) Uani 1 1 d . U . . .
N5_2 N 0.9701(4) 0.5972(3) 0.5604(4) 0.073(2) Uani 1 1 d . U . . .
C6_2 C 0.9830(4) 0.5749(3) 0.5952(5) 0.069(2) Uani 1 1 d D U . . .
C7_2 C 1.0005(4) 0.5831(3) 0.6397(5) 0.069(3) Uani 1 1 d . U . . .
N8_2 N 1.0096(4) 0.5515(3) 0.6660(4) 0.076(2) Uani 1 1 d D U . . .
C9_2 C 0.9967(5) 0.5249(3) 0.6372(5) 0.079(3) Uani 1 1 d D U . . .
N10_2 N 0.9793(4) 0.5370(3) 0.5927(4) 0.077(2) Uani 1 1 d D U . . .
N11_2 N 0.9618(4) 0.6581(3) 0.5417(4) 0.076(3) Uani 1 1 d . U . . .
H11A_2 H 0.948713 0.652165 0.513699 0.091 Uiso 1 1 calc R U . . .
H11B_2 H 0.965470 0.681200 0.549517 0.091 Uiso 1 1 calc R U . . .
C12_2 C 0.9967(4) 0.4856(3) 0.6516(5) 0.083(3) Uani 1 1 d D U . . .
C13_2 C 0.9781(4) 0.4770(3) 0.6902(5) 0.087(3) Uani 1 1 d D U . . .
H13_2 H 0.967553 0.495907 0.708604 0.105 Uiso 1 1 calc R U . . .
C14_2 C 0.9741(5) 0.4403(3) 0.7036(5) 0.095(4) Uani 1 1 d D U . . .
C15_2 C 0.9910(6) 0.4134(4) 0.6775(6) 0.112(5) Uani 1 1 d D U . . .
H15_2 H 0.988094 0.388581 0.685735 0.134 Uiso 1 1 calc R U . . .
C16_2 C 1.0125(6) 0.4226(4) 0.6391(7) 0.108(5) Uani 1 1 d D U . . .
H16_2 H 1.026787 0.404130 0.622818 0.129 Uiso 1 1 calc R U . . .
C17_2 C 1.0130(6) 0.4584(3) 0.6246(6) 0.101(4) Uani 1 1 d D U . . .
H17_2 H 1.024245 0.464354 0.596446 0.121 Uiso 1 1 calc R U . . .
C18_2 C 0.9623(4) 0.5143(3) 0.5536(4) 0.076(3) Uani 1 1 d D U . . .
H18_2 H 0.949038 0.491381 0.565329 0.091 Uiso 1 1 calc R U . . .
O19_2 O 1.0002(3) 0.5048(3) 0.5292(4) 0.087(2) Uani 1 1 d D U . . .
C20_2 C 0.9969(4) 0.5241(4) 0.4853(5) 0.093(3) Uani 1 1 d D U . . .
H20_2 H 1.001342 0.506184 0.460572 0.111 Uiso 1 1 calc R U . . .
C21_2 C 0.9457(4) 0.5393(4) 0.4762(5) 0.092(3) Uani 1 1 d D U . . .
H21_2 H 0.946353 0.565995 0.469482 0.110 Uiso 1 1 calc R U . . .
C22_2 C 0.9227(4) 0.5323(3) 0.5197(4) 0.077(3) Uani 1 1 d D U . . .
H22_2 H 0.912295 0.555730 0.532614 0.092 Uiso 1 1 calc R U . . .
O23_2 O 0.8824(3) 0.5096(3) 0.5062(3) 0.085(2) Uani 1 1 d D U . . .
C24_2 C 0.8868(5) 0.4953(4) 0.4618(5) 0.096(3) Uani 1 1 d D U . . .
O25_2 O 0.9151(3) 0.5212(3) 0.4417(4) 0.101(3) Uani 1 1 d D U . . .
C26_2 C 0.9120(5) 0.4583(4) 0.4663(7) 0.107(5) Uani 1 1 d D U . . .
H26A_2 H 0.892013 0.440750 0.480137 0.161 Uiso 1 1 calc R U . . .
H26B_2 H 0.917089 0.449648 0.435686 0.161 Uiso 1 1 calc R U . . .
H26C_2 H 0.943127 0.460717 0.485816 0.161 Uiso 1 1 calc R U . . .
C27_2 C 0.8371(5) 0.4941(6) 0.4345(6) 0.109(5) Uani 1 1 d D U . . .
H27A_2 H 0.817445 0.476245 0.448236 0.164 Uiso 1 1 calc R U . . .
H27B_2 H 0.822147 0.518217 0.434841 0.164 Uiso 1 1 calc R U . . .
H27C_2 H 0.839372 0.487106 0.402611 0.164 Uiso 1 1 calc R U . . .
C28_2 C 1.0351(5) 0.5533(5) 0.4866(8) 0.118(5) Uani 1 1 d D U . . .
H28A_2 H 1.033247 0.565010 0.456057 0.141 Uiso 1 1 calc R U . . .
H28B_2 H 1.029726 0.572171 0.509437 0.141 Uiso 1 1 calc R U . . .
O29_2 O 1.0798(4) 0.5377(4) 0.4985(5) 0.130(4) Uani 1 1 d D U . . .
Si30_2 Si 1.1334(2) 0.5512(2) 0.5179(3) 0.157(2) Uani 1 1 d D U . . .
C31_2 C 1.1524(8) 0.5893(6) 0.4834(7) 0.169(8) Uani 1 1 d D U . . .
H31A_2 H 1.185071 0.596805 0.496072 0.254 Uiso 1 1 calc R U . . .
H31B_2 H 1.151850 0.581428 0.451446 0.254 Uiso 1 1 calc R U . . .
H31C_2 H 1.130369 0.609857 0.484549 0.254 Uiso 1 1 calc R U . . .
C32_2 C 1.1762(6) 0.5107(6) 0.5092(8) 0.179(10) Uani 1 1 d D U . . .
H32A_2 H 1.209409 0.517665 0.520504 0.269 Uiso 1 1 calc R U . . .
H32B_2 H 1.167242 0.489458 0.526257 0.269 Uiso 1 1 calc R U . . .
H32C_2 H 1.173366 0.504765 0.476329 0.269 Uiso 1 1 calc R U . . .
C33_2 C 1.1397(6) 0.5614(6) 0.5808(6) 0.158(5) Uani 1 1 d D U . . .
C34_2 C 1.1084(9) 0.5954(6) 0.5854(8) 0.226(13) Uani 1 1 d D U . . .
H34A_2 H 1.121192 0.616025 0.569751 0.339 Uiso 1 1 calc R U . . .
H34B_2 H 1.075292 0.590470 0.571199 0.339 Uiso 1 1 calc R U . . .
H34C_2 H 1.108729 0.601203 0.618001 0.339 Uiso 1 1 calc R U . . .
C35_2 C 1.1194(7) 0.5292(6) 0.6053(6) 0.158(8) Uani 1 1 d D U . . .
H35A_2 H 1.139223 0.507589 0.602447 0.237 Uiso 1 1 calc R U . . .
H35B_2 H 1.119781 0.535133 0.637886 0.237 Uiso 1 1 calc R U . . .
H35C_2 H 1.086344 0.524399 0.591084 0.237 Uiso 1 1 calc R U . . .
C36_2 C 1.1930(6) 0.5683(5) 0.5997(7) 0.182(10) Uani 1 1 d D U . . .
H36A_2 H 1.204986 0.588968 0.583501 0.273 Uiso 1 1 calc DR U . . .
H36B_2 H 1.196035 0.573760 0.632717 0.273 Uiso 1 1 calc DR U . . .
H36C_2 H 1.211929 0.546531 0.595007 0.273 Uiso 1 1 calc R U . . .
C37_2 C 0.9472(5) 0.4335(4) 0.7434(6) 0.103(4) Uani 1 1 d D U . . .
O38_2 O 0.9326(5) 0.4580(3) 0.7651(4) 0.111(3) Uani 1 1 d D U . . .
C39_2 C 0.9371(10) 0.3941(4) 0.7556(10) 0.161(10) Uani 1 1 d D U . . .
H39A_2 H 0.951336 0.377667 0.734924 0.241 Uiso 1 1 calc R U . . .
H39B_2 H 0.951267 0.389232 0.787516 0.241 Uiso 1 1 calc R U . . .
H39C_2 H 0.902334 0.390114 0.752289 0.241 Uiso 1 1 calc R U . . .
O1_3 O 1.0069(3) 0.7150(2) 0.6539(3) 0.0679(18) Uani 1 1 d . U . . .
C2_3 C 1.0063(4) 0.7461(3) 0.6380(5) 0.067(2) Uani 1 1 d . U . . .
N3_3 N 1.0237(4) 0.7761(3) 0.6641(4) 0.067(2) Uani 1 1 d . U . . .
H3_3 H 1.033963 0.772083 0.693384 0.081 Uiso 1 1 calc R U . . .
C4_3 C 1.0264(5) 0.8105(4) 0.6492(5) 0.078(3) Uani 1 1 d . U . . .
N5_3 N 1.0107(4) 0.8205(3) 0.6061(4) 0.080(3) Uani 1 1 d . U . . .
C6_3 C 0.9914(4) 0.7924(4) 0.5793(5) 0.071(2) Uani 1 1 d D U . . .
C7_3 C 0.9887(4) 0.7576(3) 0.5911(5) 0.067(2) Uani 1 1 d . U . . .
N8_3 N 0.9661(4) 0.7365(3) 0.5558(4) 0.071(2) Uani 1 1 d D U . . .
C9_3 C 0.9561(4) 0.7600(3) 0.5213(4) 0.072(2) Uani 1 1 d D U . . .
N10_3 N 0.9718(4) 0.7954(3) 0.5340(4) 0.073(2) Uani 1 1 d D U . . .
N11_3 N 1.0445(5) 0.8362(3) 0.6791(5) 0.096(4) Uani 1 1 d . U . . .
H11A_3 H 1.045660 0.858975 0.670018 0.116 Uiso 1 1 calc R U . . .
H11B_3 H 1.055122 0.830292 0.707766 0.116 Uiso 1 1 calc R U . . .
C12_3 C 0.9296(4) 0.7492(3) 0.4760(4) 0.080(3) Uani 1 1 d D U . . .
C13_3 C 0.8883(5) 0.7300(4) 0.4756(5) 0.092(4) Uani 1 1 d D U . . .
H13_3 H 0.878826 0.722722 0.504098 0.110 Uiso 1 1 calc R U . . .
C14_3 C 0.8595(5) 0.7206(5) 0.4349(5) 0.109(5) Uani 1 1 d D U . . .
C15_3 C 0.8752(6) 0.7324(5) 0.3946(5) 0.113(5) Uani 1 1 d D U . . .
H15_3 H 0.854973 0.727870 0.366393 0.136 Uiso 1 1 calc DR U . . .
C16_3 C 0.9170(6) 0.7498(5) 0.3927(5) 0.110(5) Uani 1 1 d D U . . .
H16_3 H 0.927890 0.754767 0.364130 0.132 Uiso 1 1 calc R U . . .
C17_3 C 0.9438(6) 0.7604(5) 0.4345(5) 0.099(4) Uani 1 1 d D U . . .
H17_3 H 0.971574 0.775166 0.434566 0.119 Uiso 1 1 calc R U . . .
C18_3 C 0.9621(5) 0.8274(3) 0.5040(5) 0.083(3) Uani 1 1 d D U . . .
H18_3 H 0.931460 0.822816 0.483005 0.100 Uiso 1 1 calc R U . . .
O19_3 O 0.9985(4) 0.8325(3) 0.4766(4) 0.099(3) Uani 1 1 d D U . . .
C20_3 C 1.0294(5) 0.8623(4) 0.4958(6) 0.105(4) Uani 1 1 d D U . . .
H20_3 H 1.040530 0.876577 0.470294 0.126 Uiso 1 1 calc R U . . .
C21_3 C 0.9992(5) 0.8865(4) 0.5226(6) 0.104(4) Uani 1 1 d D U . . .
H21_3 H 1.017617 0.895544 0.552134 0.125 Uiso 1 1 calc R U . . .
C22_3 C 0.9561(5) 0.8632(3) 0.5303(5) 0.091(3) Uani 1 1 d D U . . .
H22_3 H 0.953855 0.859170 0.563623 0.109 Uiso 1 1 calc R U . . .
O23_3 O 0.9149(4) 0.8819(3) 0.5065(4) 0.097(3) Uani 1 1 d D U . . .
C24_3 C 0.9294(6) 0.9183(4) 0.4977(6) 0.113(4) Uani 1 1 d D U . . .
O25_3 O 0.9792(4) 0.9152(3) 0.4938(5) 0.130(4) Uani 1 1 d D U . . .
C26_3 C 0.9229(12) 0.9428(6) 0.5376(8) 0.173(9) Uani 1 1 d D U . . .
H26A_3 H 0.888574 0.944795 0.540171 0.259 Uiso 1 1 calc R U . . .
H26B_3 H 0.939965 0.932422 0.566065 0.259 Uiso 1 1 calc R U . . .
H26C_3 H 0.935834 0.966952 0.532447 0.259 Uiso 1 1 calc R U . . .
C27_3 C 0.9013(9) 0.9310(8) 0.4542(8) 0.177(10) Uani 1 1 d D U . . .
H27A_3 H 0.867300 0.932810 0.458043 0.266 Uiso 1 1 calc R U . . .
H27B_3 H 0.913061 0.954994 0.446260 0.266 Uiso 1 1 calc R U . . .
H27C_3 H 0.904974 0.913686 0.429539 0.266 Uiso 1 1 calc R U . . .
C28_3 C 1.0708(5) 0.8495(6) 0.5273(7) 0.123(5) Uani 1 1 d D U . . .
H28A_3^a H 1.061411 0.851246 0.558529 0.148 Uiso 0.574(12) 1 calc R U P A 1
H28B_3^a H 1.073632 0.823167 0.520891 0.148 Uiso 0.574(12) 1 calc R U P A 1
H28A_3^b H 1.082212 0.869155 0.549268 0.148 Uiso 0.426(12) 1 calc R U P A 2
H28B_3^b H 1.061249 0.828515 0.545195 0.148 Uiso 0.426(12) 1 calc R U P A 2
O29_3^a O 1.1151(5) 0.8626(5) 0.5310(7) 0.108(6) Uani 0.574(12) 1 d D U P A 1
Si30_3^a Si 1.1618(3) 0.8533(3) 0.5667(4) 0.122(4) Uani 0.574(12) 1 d D U P A 1
C31_3^a C 1.1489(13) 0.8339(10) 0.6241(9) 0.154(12) Uani 0.574(12) 1 d D U P A
1
H31A_3^a H 1.179277 0.828957 0.643847 0.231 Uiso 0.574(12) 1 calc R U P A 1
H31B_3^a H 1.130108 0.851522 0.639196 0.231 Uiso 0.574(12) 1 calc R U P A 1
H31C_3^a H 1.130602 0.811182 0.618602 0.231 Uiso 0.574(12) 1 calc R U P A 1
C32_3^a C 1.1939(9) 0.8982(5) 0.5777(11) 0.128(9) Uani 0.574(12) 1 d D U P A 1
H32A_3^a H 1.223248 0.894606 0.599562 0.192 Uiso 0.574(12) 1 calc R U P A 1
H32B_3^a H 1.202283 0.907788 0.548696 0.192 Uiso 0.574(12) 1 calc R U P A 1
H32C_3^a H 1.172836 0.915521 0.590595 0.192 Uiso 0.574(12) 1 calc R U P A 1
C33_3^a C 1.2008(8) 0.8214(6) 0.5382(9) 0.131(7) Uani 0.574(12) 1 d D U P A 1
C34_3^a C 1.1744(11) 0.7850(6) 0.5307(13) 0.167(12) Uani 0.574(12) 1 d D U P A
1
H34A_3^a H 1.143987 0.788602 0.510410 0.251 Uiso 0.574(12) 1 calc R U P A 1
H34B_3^a H 1.194430 0.767665 0.516475 0.251 Uiso 0.574(12) 1 calc R U P A 1
H34C_3^a H 1.167973 0.775403 0.560385 0.251 Uiso 0.574(12) 1 calc R U P A 1
C35_3^a C 1.2104(11) 0.8365(9) 0.4912(9) 0.162(13) Uani 0.574(12) 1 d D U P A 1
H35A_3^a H 1.227347 0.859859 0.495803 0.243 Uiso 0.574(12) 1 calc R U P A 1
H35B_3^a H 1.230277 0.819192 0.476759 0.243 Uiso 0.574(12) 1 calc R U P A 1
H35C_3^a H 1.179823 0.840100 0.471174 0.243 Uiso 0.574(12) 1 calc R U P A 1
C36_3^a C 1.2481(8) 0.8148(8) 0.5699(11) 0.149(11) Uani 0.574(12) 1 d D U P A 1
H36A_3^a H 1.265609 0.837870 0.575156 0.223 Uiso 0.574(12) 1 calc R U P A 1
H36B_3^a H 1.241255 0.805068 0.599403 0.223 Uiso 0.574(12) 1 calc R U P A 1
H36C_3^a H 1.267712 0.797331 0.555492 0.223 Uiso 0.574(12) 1 calc R U P A 1
O29_3^b O 1.1063(8) 0.8395(8) 0.5043(9) 0.135(8) Uani 0.426(12) 1 d D U P A 2
Si30_3^b Si 1.1426(5) 0.8071(4) 0.5247(6) 0.145(5) Uani 0.426(12) 1 d D U P A 2
C31_3^b C 1.1770(14) 0.7964(14) 0.4747(11) 0.195(17) Uani 0.426(12) 1 d D U P A
2
H31D_3^b H 1.200193 0.776889 0.483613 0.292 Uiso 0.426(12) 1 calc R U P A 2
H31E_3^b H 1.154421 0.788688 0.447909 0.292 Uiso 0.426(12) 1 calc R U P A 2
H31F_3^b H 1.194150 0.818299 0.466765 0.292 Uiso 0.426(12) 1 calc R U P A 2
C32_3^b C 1.1084(13) 0.7664(9) 0.5412(15) 0.159(15) Uani 0.426(12) 1 d D U P A
2
H32D_3^b H 1.131109 0.747333 0.553331 0.239 Uiso 0.426(12) 1 calc R U P A 2
H32E_3^b H 1.088773 0.773439 0.564856 0.239 Uiso 0.426(12) 1 calc R U P A 2
H32F_3^b H 1.087577 0.757248 0.514054 0.239 Uiso 0.426(12) 1 calc R U P A 2
C33_3^b C 1.1849(11) 0.8253(9) 0.5743(11) 0.160(9) Uani 0.426(12) 1 d D U P A 2
C34_3^b C 1.2104(13) 0.8601(10) 0.5604(16) 0.174(14) Uani 0.426(12) 1 d D U P A
2
H34D_3^b H 1.229922 0.854071 0.536286 0.261 Uiso 0.426(12) 1 calc R U P A 2
H34E_3^b H 1.186267 0.878346 0.548826 0.261 Uiso 0.426(12) 1 calc R U P A 2
H34F_3^b H 1.231096 0.869797 0.587313 0.261 Uiso 0.426(12) 1 calc R U P A 2
C35_3^b C 1.1549(16) 0.8363(13) 0.6121(10) 0.179(16) Uani 0.426(12) 1 d D U P A
2
H35D_3^b H 1.132112 0.855449 0.600318 0.268 Uiso 0.426(12) 1 calc R U P A 2
H35E_3^b H 1.137274 0.815091 0.621032 0.268 Uiso 0.426(12) 1 calc R U P A 2
H35F_3^b H 1.176295 0.845489 0.638885 0.268 Uiso 0.426(12) 1 calc R U P A 2
C36_3^b C 1.2218(12) 0.7952(12) 0.5904(15) 0.184(17) Uani 0.426(12) 1 d D U P A
2
H36D_3^b H 1.239960 0.789050 0.565326 0.277 Uiso 0.426(12) 1 calc R U P A 2
H36E_3^b H 1.243874 0.803865 0.617027 0.277 Uiso 0.426(12) 1 calc R U P A 2
H36F_3^b H 1.204854 0.773467 0.599174 0.277 Uiso 0.426(12) 1 calc R U P A 2
C37_3 C 0.8120(6) 0.7030(5) 0.4378(6) 0.126(6) Uani 1 1 d D U . . .
O38_3 O 0.8009(4) 0.6922(4) 0.4740(4) 0.113(3) Uani 1 1 d D U . . .
C39_3 C 0.7744(8) 0.6971(13) 0.3956(8) 0.24(2) Uani 1 1 d D U . . .
H39A_3 H 0.786434 0.706584 0.368175 0.363 Uiso 1 1 calc DR U . . .
H39B_3 H 0.767815 0.670943 0.391647 0.363 Uiso 1 1 calc R U . . .
H39C_3 H 0.744672 0.709808 0.399863 0.363 Uiso 1 1 calc R U . . .
O1_4 O 1.0580(3) 0.7465(2) 0.7525(3) 0.0757(19) Uani 1 1 d . U . . .
C2_4 C 1.0789(5) 0.7596(4) 0.7904(6) 0.075(3) Uani 1 1 d . U . . .
N3_4 N 1.1006(4) 0.7378(3) 0.8244(4) 0.077(3) Uani 1 1 d . U . . .
H3_4 H 1.098672 0.714173 0.819508 0.093 Uiso 1 1 calc R U . . .
C4_4 C 1.1246(5) 0.7486(4) 0.8647(6) 0.080(3) Uani 1 1 d . U . . .
N5_4 N 1.1299(5) 0.7833(4) 0.8771(5) 0.089(3) Uani 1 1 d . U . . .
C6_4 C 1.1087(5) 0.8063(4) 0.8448(5) 0.082(3) Uani 1 1 d D U . . .
C7_4 C 1.0834(5) 0.7968(4) 0.8022(5) 0.079(3) Uani 1 1 d . U . . .
N8_4 N 1.0658(5) 0.8276(3) 0.7784(5) 0.087(3) Uani 1 1 d D U . . .
C9_4 C 1.0811(7) 0.8551(4) 0.8051(6) 0.101(4) Uani 1 1 d D U . . .
N10_4 N 1.1064(5) 0.8435(3) 0.8476(4) 0.096(3) Uani 1 1 d D U . . .
N11_4 N 1.1441(4) 0.7229(4) 0.8940(5) 0.088(3) Uani 1 1 d . U . . .
H11A_4 H 1.160058 0.729252 0.920786 0.106 Uiso 1 1 calc R U . . .
H11B_4 H 1.140995 0.699785 0.886401 0.106 Uiso 1 1 calc R U . . .
C12_4 C 1.0690(7) 0.8938(3) 0.7954(5) 0.111(4) Uani 1 1 d D U . . .
C13_4 C 1.1000(7) 0.9209(4) 0.8026(6) 0.134(6) Uani 1 1 d D U . . .
H13_4 H 1.132059 0.914954 0.815255 0.161 Uiso 1 1 calc DR U . . .
C14_4 C 1.0898(8) 0.9575(4) 0.7933(7) 0.147(6) Uani 1 1 d D U . . .
C15_4 C 1.0424(9) 0.9643(5) 0.7738(8) 0.152(7) Uani 1 1 d D U . . .
H15_4 H 1.033030 0.988667 0.766013 0.182 Uiso 1 1 calc R U . . .
C16_4 C 1.0089(9) 0.9372(5) 0.7657(8) 0.159(7) Uani 1 1 d D U . . .
H16_4 H 0.976489 0.942799 0.753968 0.191 Uiso 1 1 calc R U . . .
C17_4 C 1.0230(8) 0.9011(4) 0.7748(7) 0.134(6) Uani 1 1 d D U . . .
H17_4 H 1.000998 0.881756 0.766711 0.160 Uiso 1 1 calc R U . . .
C18_4 C 1.1229(6) 0.8675(4) 0.8865(5) 0.110(4) Uani 1 1 d D U . . .
H18_4 H 1.099566 0.888020 0.886783 0.133 Uiso 1 1 calc R U . . .
O19_4 O 1.1689(5) 0.8820(4) 0.8824(5) 0.135(4) Uani 1 1 d D U . . .
C20_4 C 1.2056(6) 0.8630(5) 0.9127(6) 0.122(4) Uani 1 1 d D U . . .
H20_4 H 1.228933 0.881164 0.928226 0.147 Uiso 1 1 calc R U . . .
C21_4 C 1.1821(5) 0.8427(5) 0.9494(5) 0.111(4) Uani 1 1 d D U . . .
H21_4 H 1.191092 0.816325 0.951121 0.133 Uiso 1 1 calc R U . . .
C22_4 C 1.1282(5) 0.8482(4) 0.9334(5) 0.102(3) Uani 1 1 d D U . . .
H22_4 H 1.111003 0.824295 0.930762 0.123 Uiso 1 1 calc R U . . .
O23_4 O 1.1113(5) 0.8702(4) 0.9667(4) 0.121(4) Uani 1 1 d D U . . .
C24_4 C 1.1513(7) 0.8835(5) 0.9989(6) 0.126(5) Uani 1 1 d D U . . .
O25_4 O 1.1885(5) 0.8593(4) 0.9929(4) 0.130(4) Uani 1 1 d D U . . .
C26_4 C 1.1628(11) 0.9220(5) 0.9868(8) 0.155(8) Uani 1 1 d D U . . .
H26A_4 H 1.135941 0.937991 0.991548 0.233 Uiso 1 1 calc R U . . .
H26B_4 H 1.191948 0.930078 1.006576 0.233 Uiso 1 1 calc R U . . .
H26C_4 H 1.167983 0.923159 0.954523 0.233 Uiso 1 1 calc R U . . .
C27_4 C 1.1370(9) 0.8783(7) 1.0461(6) 0.140(7) Uani 1 1 d D U . . .
H27A_4 H 1.110985 0.895245 1.050251 0.211 Uiso 1 1 calc R U . . .
H27B_4 H 1.126046 0.853244 1.049326 0.211 Uiso 1 1 calc R U . . .
H27C_4 H 1.164768 0.883163 1.069533 0.211 Uiso 1 1 calc R U . . .
C28_4 C 1.2317(8) 0.8380(6) 0.8846(8) 0.156(6) Uani 1 1 d D U . . .
H28A_4 H 1.255072 0.823396 0.905459 0.187 Uiso 1 1 calc R U . . .
H28B_4 H 1.208330 0.820883 0.867609 0.187 Uiso 1 1 calc R U . . .
O29_4 O 1.2560(7) 0.8561(6) 0.8532(6) 0.207(7) Uani 1 1 d D U . . .
Si30_4 Si 1.2503(4) 0.8557(4) 0.7978(4) 0.206(4) Uani 1 1 d D U . . .
C31_4 C 1.2387(14) 0.9068(7) 0.7822(14) 0.313(19) Uani 1 1 d D U . . .
H31A_4 H 1.234649 0.909780 0.748708 0.469 Uiso 1 1 calc R U . . .
H31B_4 H 1.209528 0.915001 0.793975 0.469 Uiso 1 1 calc R U . . .
H31C_4 H 1.266132 0.921440 0.796201 0.469 Uiso 1 1 calc R U . . .
C32_4 C 1.1959(7) 0.8319(10) 0.7696(10) 0.242(16) Uani 1 1 d D U . . .
H32A_4 H 1.195085 0.832867 0.736146 0.363 Uiso 1 1 calc R U . . .
H32B_4 H 1.196694 0.806471 0.779752 0.363 Uiso 1 1 calc R U . . .
H32C_4 H 1.167242 0.843865 0.778117 0.363 Uiso 1 1 calc R U . . .
C33_4 C 1.3079(7) 0.8414(8) 0.7802(9) 0.217(10) Uani 1 1 d D U . . .
C34_4 C 1.3498(8) 0.8644(11) 0.8026(11) 0.33(2) Uani 1 1 d D U . . .
H34A_4 H 1.344615 0.889888 0.793373 0.494 Uiso 1 1 calc DR U . . .
H34B_4 H 1.352230 0.862440 0.836156 0.494 Uiso 1 1 calc R U . . .
H34C_4 H 1.379710 0.855625 0.792685 0.494 Uiso 1 1 calc R U . . .
C35_4 C 1.3124(11) 0.8007(7) 0.7924(11) 0.33(2) Uani 1 1 d D U . . .
H35A_4 H 1.284303 0.787569 0.776819 0.493 Uiso 1 1 calc R U . . .
H35B_4 H 1.341614 0.790812 0.782270 0.493 Uiso 1 1 calc R U . . .
H35C_4 H 1.314134 0.797627 0.825741 0.493 Uiso 1 1 calc DR U . . .
C36_4 C 1.3038(11) 0.8455(10) 0.7272(9) 0.278(19) Uani 1 1 d D U . . .
H36A_4 H 1.276840 0.830826 0.712457 0.417 Uiso 1 1 calc R U . . .
H36B_4 H 1.298259 0.871182 0.718840 0.417 Uiso 1 1 calc R U . . .
H36C_4 H 1.333634 0.837233 0.716886 0.417 Uiso 1 1 calc R U . . .
C37_4 C 1.1261(10) 0.9871(6) 0.8099(8) 0.213(11) Uani 1 1 d D U . . .
O38_4 O 1.1135(13) 1.0188(5) 0.7973(10) 0.279(14) Uani 1 1 d D U . . .
C39_4 C 1.1748(12) 0.9812(9) 0.8403(15) 0.273(19) Uani 1 1 d D U . . .
H39A_4 H 1.179254 0.955173 0.847045 0.410 Uiso 1 1 calc DR U . . .
H39B_4 H 1.200765 0.989915 0.824066 0.410 Uiso 1 1 calc R U . . .
H39C_4 H 1.175291 0.994703 0.869190 0.410 Uiso 1 1 calc R U . . .
O1_5 O 0.9756(3) 0.6409(2) 0.8040(3) 0.073(2) Uani 1 1 d . U . . .
C2_5 C 0.9918(5) 0.6369(4) 0.8436(5) 0.068(2) Uani 1 1 d . U . . .
N3_5 N 1.0039(4) 0.6657(3) 0.8745(4) 0.078(2) Uani 1 1 d . U . . .
H3_5 H 0.999690 0.687847 0.863097 0.094 Uiso 1 1 calc R U . . .
C4_5 C 1.0213(6) 0.6632(4) 0.9196(6) 0.084(3) Uani 1 1 d . U . . .
N5_5 N 1.0295(5) 0.6315(4) 0.9409(4) 0.089(3) Uani 1 1 d . U . . .
C6_5 C 1.0186(5) 0.6018(4) 0.9145(5) 0.076(3) Uani 1 1 d D U . . .
C7_5 C 1.0000(5) 0.6026(4) 0.8675(5) 0.073(3) Uani 1 1 d . U . . .
N8_5 N 0.9934(4) 0.5671(3) 0.8506(4) 0.075(2) Uani 1 1 d D U . . .
C9_5 C 1.0066(5) 0.5468(3) 0.8872(5) 0.080(3) Uani 1 1 d D U . . .
N10_5 N 1.0214(4) 0.5660(3) 0.9272(4) 0.082(2) Uani 1 1 d D U . . .
N11_5 N 1.0335(6) 0.6944(4) 0.9420(5) 0.104(4) Uani 1 1 d . U . . .
H11A_5 H 1.047063 0.693794 0.970915 0.124 Uiso 1 1 calc R U . . .
H11B_5 H 1.027976 0.715368 0.927816 0.124 Uiso 1 1 calc R U . . .
C12_5 C 1.0079(5) 0.5064(3) 0.8832(5) 0.087(3) Uani 1 1 d D U . . .
C13_5 C 1.0307(5) 0.4920(3) 0.8499(5) 0.089(4) Uani 1 1 d D U . . .
H13_5 H 1.045157 0.507906 0.830346 0.106 Uiso 1 1 calc R U . . .
C14_5 C 1.0337(6) 0.4547(4) 0.8433(5) 0.105(4) Uani 1 1 d D U . . .
C15_5 C 1.0127(7) 0.4313(4) 0.8725(6) 0.113(5) Uani 1 1 d D U . . .
H15_5 H 1.016112 0.405645 0.870129 0.135 Uiso 1 1 calc R U . . .
C16_5 C 0.9866(7) 0.4462(4) 0.9053(7) 0.116(5) Uani 1 1 d D U . . .
H16_5 H 0.968803 0.430711 0.922611 0.139 Uiso 1 1 calc R U . . .
C17_5 C 0.9867(6) 0.4834(4) 0.9126(6) 0.098(4) Uani 1 1 d D U . . .
H17_5 H 0.972578 0.493230 0.937499 0.118 Uiso 1 1 calc R U . . .
C18_5 C 1.0374(6) 0.5508(4) 0.9727(5) 0.112(4) Uani 1 1 d D U . . .
H18_5 H 1.048173 0.525176 0.968922 0.134 Uiso 1 1 calc R U . . .
O19_5 O 0.9995(6) 0.5504(4) 0.9989(5) 0.146(5) Uani 1 1 d D U . . .
C20_5 C 1.0100(8) 0.5775(6) 1.0366(7) 0.169(6) Uani 1 1 d D U . . .
H20_5 H 1.007413 0.565235 1.066603 0.203 Uiso 1 1 calc R U . . .
C21_5 C 1.0616(7) 0.5924(6) 1.0379(6) 0.158(5) Uani 1 1 d D U . . .
H21_5 H 1.062207 0.619444 1.033575 0.189 Uiso 1 1 calc R U . . .
C22_5 C 1.0794(6) 0.5723(6) 0.9994(6) 0.134(5) Uani 1 1 d D U . . .
H22_5 H 1.091110 0.590393 0.978098 0.160 Uiso 1 1 calc R U . . .
O23_5 O 1.1191(8) 0.5509(7) 1.0195(7) 0.233(9) Uani 1 1 d D U . . .
C24_5 C 1.1235(9) 0.5527(7) 1.0682(8) 0.197(8) Uani 1 1 d D U . . .
O25_5 O 1.0918(9) 0.5808(7) 1.0783(6) 0.229(8) Uani 1 1 d D U . . .
C26_5 C 1.1134(13) 0.5161(9) 1.0874(18) 0.32(2) Uani 1 1 d D U . . .
H26A_5 H 1.116458 0.517561 1.121073 0.482 Uiso 1 1 calc R U . . .
H26B_5 H 1.080680 0.508460 1.075095 0.482 Uiso 1 1 calc R U . . .
H26C_5 H 1.136447 0.498250 1.078672 0.482 Uiso 1 1 calc R U . . .
C27_5 C 1.1751(10) 0.5636(13) 1.0835(12) 0.272(16) Uani 1 1 d D U . . .
H27A_5 H 1.180903 0.565455 1.117110 0.408 Uiso 1 1 calc R U . . .
H27B_5 H 1.196560 0.545193 1.073249 0.408 Uiso 1 1 calc R U . . .
H27C_5 H 1.181369 0.587220 1.069907 0.408 Uiso 1 1 calc R U . . .
C28_5 C 0.9732(8) 0.6074(6) 1.0292(10) 0.191(7) Uani 1 1 d D U . . .
H28A_5^a H 0.982010 0.627776 1.050832 0.229 Uiso 0.5 1 calc R U P B 1
H28B_5^a H 0.970470 0.616842 0.997271 0.229 Uiso 0.5 1 calc R U P B 1
H28A_5^b H 0.977786 0.621282 1.001150 0.229 Uiso 0.5 1 calc R U P C 2
H28B_5^b H 0.940652 0.596546 1.024089 0.229 Uiso 0.5 1 calc R U P C 2
Si30_5^a Si 0.8844(7) 0.5804(6) 0.9996(7) 0.196(7) Uani 0.5 1 d D U P D 1
O29_5^a O 0.9291(8) 0.5910(10) 1.0374(10) 0.206(10) Uani 0.5 1 d D U P D 1
C31_5^a C 0.8710(18) 0.5304(8) 1.0136(18) 0.212(19) Uani 0.5 1 d D U P D 1
H31A_5^a H 0.843768 0.521548 0.991822 0.318 Uiso 0.5 1 calc R U P D 1
H31B_5^a H 0.899339 0.515363 1.011046 0.318 Uiso 0.5 1 calc R U P D 1
H31C_5^a H 0.863037 0.528781 1.045012 0.318 Uiso 0.5 1 calc R U P D 1
C32_5^a C 0.8991(9) 0.5799(10) 0.9400(9) 0.146(12) Uani 0.5 1 d D U P D 1
H32A_5^a H 0.870446 0.573250 0.918658 0.219 Uiso 0.5 1 calc DR U P D 1
H32B_5^a H 0.910101 0.604144 0.932133 0.219 Uiso 0.5 1 calc R U P D 1
H32C_5^a H 0.924630 0.562071 0.937741 0.219 Uiso 0.5 1 calc R U P D 1
C33_5^a C 0.8306(13) 0.6079(12) 1.0077(15) 0.223(15) Uani 0.5 1 d D U P D 1
C34_5^a C 0.8200(15) 0.6060(16) 1.0569(16) 0.29(3) Uani 0.5 1 d D U P D 1
H34A_5^a H 0.811265 0.581043 1.064037 0.435 Uiso 0.5 1 calc R U P D 1
H34B_5^a H 0.848629 0.613418 1.077910 0.435 Uiso 0.5 1 calc R U P D 1
H34C_5^a H 0.793322 0.622448 1.060641 0.435 Uiso 0.5 1 calc R U P D 1
C35_5^a C 0.8442(19) 0.6472(10) 0.9971(18) 0.27(3) Uani 0.5 1 d D U P D 1
H35A_5^a H 0.851078 0.648721 0.965362 0.410 Uiso 0.5 1 calc R U P D 1
H35B_5^a H 0.817414 0.663476 1.001038 0.410 Uiso 0.5 1 calc R U P D 1
H35C_5^a H 0.872721 0.654445 1.018306 0.410 Uiso 0.5 1 calc R U P D 1
C36_5^a C 0.7873(10) 0.5957(17) 0.9728(17) 0.26(3) Uani 0.5 1 d D U P D 1
H36A_5^a H 0.795606 0.597283 0.941497 0.391 Uiso 0.5 1 calc R U P D 1
H36B_5^a H 0.778966 0.570446 0.979249 0.391 Uiso 0.5 1 calc R U P D 1
H36C_5^a H 0.759713 0.611507 0.975412 0.391 Uiso 0.5 1 calc R U P D 1
Si30_5^b Si 0.9533(13) 0.6733(7) 1.0743(11) 0.291(12) Uani 0.5 1 d D U P D 2
O29_5^b O 0.9767(18) 0.6318(9) 1.0676(13) 0.261(14) Uani 0.5 1 d D U P D 2
C31_5^b C 0.8865(14) 0.6668(17) 1.069(2) 0.30(2) Uani 0.5 1 d D U P D 2
H31D_5^b H 0.871037 0.690393 1.072813 0.450 Uiso 0.5 1 calc R U P D 2
H31E_5^b H 0.874486 0.656718 1.038792 0.450 Uiso 0.5 1 calc R U P D 2
H31F_5^b H 0.879028 0.650063 1.093146 0.450 Uiso 0.5 1 calc R U P D 2
C32_5^b C 0.970(3) 0.7058(14) 1.0303(16) 0.31(3) Uani 0.5 1 d D U P D 2
H32D_5^b H 0.956149 0.729778 1.034851 0.459 Uiso 0.5 1 calc R U P D 2
H32E_5^b H 1.005250 0.707969 1.033555 0.459 Uiso 0.5 1 calc R U P D 2
H32F_5^b H 0.957991 0.696849 0.999396 0.459 Uiso 0.5 1 calc R U P D 2
C33_5^b C 0.979(2) 0.6872(13) 1.1342(13) 0.32(2) Uani 0.5 1 d D U P D 2
C34_5^b C 0.966(3) 0.6599(16) 1.1702(11) 0.31(3) Uani 0.5 1 d D U P D 2
H34D_5^b H 0.930565 0.657835 1.167727 0.465 Uiso 0.5 1 calc R U P D 2
H34E_5^b H 0.979269 0.635968 1.164613 0.465 Uiso 0.5 1 calc R U P D 2
H34F_5^b H 0.978653 0.668317 1.201092 0.465 Uiso 0.5 1 calc R U P D 2
C35_5^b C 1.034(2) 0.6904(18) 1.138(2) 0.33(3) Uani 0.5 1 d D U P D 2
H35D_5^b H 1.042004 0.707849 1.115062 0.496 Uiso 0.5 1 calc R U P D 2
H35E_5^b H 1.046762 0.698887 1.168900 0.496 Uiso 0.5 1 calc R U P D 2
H35F_5^b H 1.047378 0.666538 1.132422 0.496 Uiso 0.5 1 calc R U P D 2
C36_5^b C 0.957(3) 0.7247(14) 1.143(2) 0.36(3) Uani 0.5 1 d D U P D 2
H36D_5^b H 0.922000 0.722539 1.140890 0.543 Uiso 0.5 1 calc R U P D 2
H36E_5^b H 0.970057 0.732952 1.174343 0.543 Uiso 0.5 1 calc R U P D 2
H36F_5^b H 0.965269 0.742286 1.120603 0.543 Uiso 0.5 1 calc R U P D 2
C37_5 C 1.0615(6) 0.4402(4) 0.8068(6) 0.116(5) Uani 1 1 d D U . . .
O38_5 O 1.0765(5) 0.4618(3) 0.7809(5) 0.116(4) Uani 1 1 d D U . . .
C39_5 C 1.0710(10) 0.4004(4) 0.8040(10) 0.157(10) Uani 1 1 d D U . . .
H39A_5 H 1.056003 0.387618 0.827609 0.236 Uiso 1 1 calc R U . . .
H39B_5 H 1.057514 0.391373 0.773477 0.236 Uiso 1 1 calc R U . . .
H39C_5 H 1.105757 0.396114 0.809068 0.236 Uiso 1 1 calc R U . . .
O1_6 O 0.9185(3) 0.6520(2) 0.6980(3) 0.0680(18) Uani 1 1 d . U . . .
C2_6 C 0.9084(4) 0.6188(4) 0.6951(5) 0.066(2) Uani 1 1 d . U . . .
N3_6 N 0.9228(4) 0.5957(3) 0.7321(4) 0.068(2) Uani 1 1 d . U . . .
H3_6 H 0.938687 0.605350 0.757164 0.082 Uiso 1 1 calc R U . . .
C4_6 C 0.9138(4) 0.5584(4) 0.7324(5) 0.070(3) Uani 1 1 d . U . . .
N5_6 N 0.8888(4) 0.5414(3) 0.6974(4) 0.072(2) Uani 1 1 d . U . . .
C6_6 C 0.8751(4) 0.5629(3) 0.6601(5) 0.067(2) Uani 1 1 d D U . . .
C7_6 C 0.8830(4) 0.6007(4) 0.6573(5) 0.067(2) Uani 1 1 d . U . . .
N8_6 N 0.8639(4) 0.6130(3) 0.6151(4) 0.069(2) Uani 1 1 d D U . . .
C9_6 C 0.8435(4) 0.5841(4) 0.5929(4) 0.073(2) Uani 1 1 d D U . . .
N10_6 N 0.8504(3) 0.5525(3) 0.6197(4) 0.071(2) Uani 1 1 d D U . . .
N11_6 N 0.9306(4) 0.5407(3) 0.7699(4) 0.078(3) Uani 1 1 d . U . . .
H11A_6 H 0.925152 0.517184 0.772013 0.094 Uiso 1 1 calc R U . . .
H11B_6 H 0.947257 0.552300 0.793110 0.094 Uiso 1 1 calc R U . . .
C12_6 C 0.8213(4) 0.5855(3) 0.5437(4) 0.078(3) Uani 1 1 d D U . . .
C13_6 C 0.8469(4) 0.6038(3) 0.5137(4) 0.079(3) Uani 1 1 d D U . . .
H13_6 H 0.876099 0.615842 0.525256 0.095 Uiso 1 1 calc R U . . .
C14_6 C 0.8300(5) 0.6047(4) 0.4668(5) 0.091(3) Uani 1 1 d D U . . .
C15_6 C 0.7870(5) 0.5874(5) 0.4510(5) 0.098(4) Uani 1 1 d D U . . .
H15_6 H 0.775136 0.587308 0.419070 0.117 Uiso 1 1 calc R U . . .
C16_6 C 0.7613(5) 0.5700(5) 0.4821(5) 0.096(4) Uani 1 1 d D U . . .
H16_6 H 0.731170 0.559063 0.471242 0.116 Uiso 1 1 calc R U . . .
C17_6 C 0.7787(4) 0.5686(4) 0.5277(5) 0.087(3) Uani 1 1 d D U . . .
H17_6 H 0.761408 0.555897 0.548421 0.104 Uiso 1 1 calc R U . . .
C18_6 C 0.8337(4) 0.5162(3) 0.6041(5) 0.077(3) Uani 1 1 d D U . . .
H18_6 H 0.833029 0.514941 0.570003 0.093 Uiso 1 1 calc R U . . .
O19_6 O 0.7865(3) 0.5102(2) 0.6141(4) 0.088(2) Uani 1 1 d D U . . .
C20_6 C 0.7871(5) 0.4858(4) 0.6523(5) 0.093(3) Uani 1 1 d D U . . .
H20_6 H 0.761510 0.467102 0.643862 0.111 Uiso 1 1 calc R U . . .
C21_6 C 0.8357(5) 0.4662(3) 0.6593(6) 0.095(3) Uani 1 1 d D U . . .
H21_6 H 0.851480 0.469194 0.691858 0.113 Uiso 1 1 calc R U . . .
C22_6 C 0.8659(4) 0.4854(3) 0.6261(5) 0.079(3) Uani 1 1 d D U . . .
H22_6 H 0.896533 0.495290 0.643108 0.094 Uiso 1 1 calc R U . . .
O23_6 O 0.8752(4) 0.4586(3) 0.5942(4) 0.099(3) Uani 1 1 d D U . . .
C24_6 C 0.8475(5) 0.4268(4) 0.5998(6) 0.107(4) Uani 1 1 d D U . . .
O25_6 O 0.8370(5) 0.4294(3) 0.6461(5) 0.115(3) Uani 1 1 d D U . . .
C26_6 C 0.8021(7) 0.4285(8) 0.5661(9) 0.166(9) Uani 1 1 d D U . . .
H26A_6 H 0.782687 0.406727 0.569575 0.249 Uiso 1 1 calc R U . . .
H26B_6 H 0.783794 0.450265 0.572119 0.249 Uiso 1 1 calc R U . . .
H26C_6 H 0.810100 0.429500 0.534684 0.249 Uiso 1 1 calc R U . . .
C27_6 C 0.8786(7) 0.3941(4) 0.5981(8) 0.125(6) Uani 1 1 d D U . . .
H27A_6 H 0.859742 0.372073 0.601844 0.188 Uiso 1 1 calc R U . . .
H27B_6 H 0.890622 0.393180 0.568302 0.188 Uiso 1 1 calc R U . . .
H27C_6 H 0.905740 0.395388 0.622899 0.188 Uiso 1 1 calc R U . . .
C28_6 C 0.7765(5) 0.5048(5) 0.6954(6) 0.102(4) Uani 1 1 d D U . . .
H28A_6 H 0.778205 0.486996 0.720871 0.123 Uiso 1 1 calc R U . . .
H28B_6 H 0.801124 0.523795 0.704215 0.123 Uiso 1 1 calc R U . . .
O29_6 O 0.7309(4) 0.5209(3) 0.6885(5) 0.129(4) Uani 1 1 d D U . . .
Si30_6 Si 0.7157(2) 0.5630(2) 0.7013(3) 0.148(2) Uani 1 1 d D U . . .
C31_6 C 0.7695(6) 0.5945(6) 0.6990(10) 0.185(10) Uani 1 1 d D U . . .
H31A_6 H 0.760750 0.619430 0.706561 0.278 Uiso 1 1 calc R U . . .
H31B_6 H 0.796548 0.586257 0.721350 0.278 Uiso 1 1 calc R U . . .
H31C_6 H 0.778634 0.594012 0.668017 0.278 Uiso 1 1 calc R U . . .
C32_6 C 0.6990(9) 0.5630(9) 0.7608(6) 0.199(11) Uani 1 1 d D U . . .
H32A_6 H 0.689917 0.587665 0.768929 0.299 Uiso 1 1 calc R U . . .
H32B_6 H 0.671757 0.546463 0.761989 0.299 Uiso 1 1 calc R U . . .
H32C_6 H 0.726444 0.554746 0.782693 0.299 Uiso 1 1 calc R U . . .
C33_6 C 0.6661(7) 0.5774(7) 0.6549(7) 0.200(8) Uani 1 1 d D U . . .
C34_6 C 0.6817(9) 0.5745(9) 0.6074(7) 0.266(18) Uani 1 1 d D U . . .
H34A_6 H 0.708638 0.591068 0.605458 0.399 Uiso 1 1 calc R U . . .
H34B_6 H 0.691742 0.549409 0.602289 0.399 Uiso 1 1 calc R U . . .
H34C_6 H 0.654735 0.581017 0.583929 0.399 Uiso 1 1 calc R U . . .
C35_6 C 0.6237(6) 0.5512(8) 0.6577(11) 0.261(16) Uani 1 1 d D U . . .
H35A_6 H 0.613568 0.552991 0.688275 0.392 Uiso 1 1 calc R U . . .
H35B_6 H 0.596819 0.557765 0.634176 0.392 Uiso 1 1 calc R U . . .
H35C_6 H 0.633826 0.526158 0.652536 0.392 Uiso 1 1 calc R U . . .
C36_6 C 0.6498(8) 0.6160(7) 0.6683(10) 0.236(14) Uani 1 1 d D U . . .
H36A_6 H 0.640557 0.615160 0.699252 0.354 Uiso 1 1 calc R U . . .
H36B_6 H 0.676394 0.633210 0.667863 0.354 Uiso 1 1 calc R U . . .
H36C_6 H 0.622320 0.623802 0.646204 0.354 Uiso 1 1 calc R U . . .
C37_6 C 0.8614(6) 0.6210(5) 0.4354(5) 0.112(5) Uani 1 1 d D U . . .
O38_6 O 0.8987(4) 0.6359(3) 0.4509(4) 0.106(3) Uani 1 1 d D U . . .
C39_6 C 0.8478(10) 0.6167(10) 0.3843(6) 0.177(12) Uani 1 1 d D U . . .
H39A_6 H 0.816734 0.604187 0.378051 0.265 Uiso 1 1 calc R U . . .
H39B_6 H 0.845240 0.640782 0.369740 0.265 Uiso 1 1 calc R U . . .
H39C_6 H 0.872384 0.602370 0.371921 0.265 Uiso 1 1 calc R U . . .
O1_7 O 0.9252(3) 0.7366(2) 0.7087(3) 0.0719(19) Uani 1 1 d . U . . .
C2_7 C 0.9020(4) 0.7421(4) 0.6695(5) 0.068(2) Uani 1 1 d . U . . .
N3_7 N 0.8819(4) 0.7125(3) 0.6431(4) 0.075(2) Uani 1 1 d . U . . .
H3_7 H 0.886417 0.690492 0.654778 0.090 Uiso 1 1 calc R U . . .
C4_7 C 0.8554(4) 0.7161(4) 0.5998(5) 0.072(3) Uani 1 1 d . U . . .
N5_7 N 0.8439(4) 0.7488(3) 0.5801(4) 0.079(2) Uani 1 1 d . U . . .
C6_7 C 0.8629(4) 0.7766(4) 0.6064(5) 0.071(2) Uani 1 1 d D U . . .
C7_7 C 0.8899(4) 0.7759(4) 0.6486(5) 0.071(2) Uani 1 1 d . U . . .
N8_7 N 0.9022(4) 0.8105(3) 0.6636(4) 0.075(2) Uani 1 1 d D U . . .
C9_7 C 0.8818(5) 0.8325(4) 0.6312(5) 0.082(3) Uani 1 1 d D U . . .
N10_7 N 0.8575(4) 0.8135(3) 0.5946(4) 0.078(2) Uani 1 1 d D U . . .
N11_7 N 0.8409(4) 0.6858(4) 0.5787(4) 0.082(3) Uani 1 1 d . U . . .
H11A_7 H 0.823439 0.686534 0.551321 0.098 Uiso 1 1 calc R U . . .
H11B_7 H 0.848557 0.664672 0.591892 0.098 Uiso 1 1 calc R U . . .
C12_7 C 0.8823(7) 0.8721(4) 0.6344(6) 0.111(4) Uani 1 1 d D U . . .
C13_7 C 0.8408(7) 0.8907(5) 0.6282(6) 0.156(7) Uani 1 1 d D U . . .
H13_7 H 0.812554 0.877773 0.616198 0.187 Uiso 1 1 calc DR U . . .
C14_7 C 0.8359(9) 0.9277(6) 0.6381(9) 0.206(9) Uani 1 1 d D U . . .
C15_7 C 0.8801(10) 0.9450(6) 0.6511(12) 0.218(10) Uani 1 1 d D U . . .
H15_7 H 0.880104 0.970775 0.653751 0.262 Uiso 1 1 calc R U . . .
C16_7 C 0.9244(10) 0.9269(5) 0.6603(9) 0.175(8) Uani 1 1 d D U . . .
H16_7 H 0.952835 0.939691 0.672366 0.210 Uiso 1 1 calc R U . . .
C17_7 C 0.9255(8) 0.8891(4) 0.6513(7) 0.134(5) Uani 1 1 d D U . . .
H17_7 H 0.954755 0.875726 0.656462 0.161 Uiso 1 1 calc R U . . .
C18_7 C 0.8330(4) 0.8296(4) 0.5516(4) 0.087(3) Uani 1 1 d D U . . .
H18_7 H 0.849112 0.853006 0.545631 0.105 Uiso 1 1 calc R U . . .
O19_7 O 0.7833(4) 0.8365(4) 0.5547(4) 0.111(3) Uani 1 1 d D U . . .
C20_7 C 0.7525(5) 0.8102(5) 0.5295(5) 0.117(4) Uani 1 1 d D U . . .
H20_7 H 0.725020 0.823438 0.511381 0.140 Uiso 1 1 calc R U . . .
C21_7 C 0.7810(5) 0.7921(5) 0.4959(5) 0.105(4) Uani 1 1 d D U . . .
H21_7 H 0.778855 0.764969 0.498423 0.125 Uiso 1 1 calc R U . . .
C22_7 C 0.8325(4) 0.8046(4) 0.5096(4) 0.081(3) Uani 1 1 d D U . . .
H22_7 H 0.854380 0.783253 0.517021 0.098 Uiso 1 1 calc R U . . .
O23_7 O 0.8447(3) 0.8238(3) 0.4713(3) 0.088(2) Uani 1 1 d D U . . .
C24_7 C 0.8023(5) 0.8309(4) 0.4403(5) 0.104(4) Uani 1 1 d D U . . .
O25_7 O 0.7688(4) 0.8029(4) 0.4507(4) 0.117(3) Uani 1 1 d D U . . .
C26_7 C 0.7840(9) 0.8680(5) 0.4483(7) 0.140(7) Uani 1 1 d D U . . .
H26A_7 H 0.754744 0.872653 0.426733 0.209 Uiso 1 1 calc R U . . .
H26B_7 H 0.776771 0.869810 0.479964 0.209 Uiso 1 1 calc R U . . .
H26C_7 H 0.808518 0.886091 0.443553 0.209 Uiso 1 1 calc R U . . .
C27_7 C 0.8128(7) 0.8240(6) 0.3921(5) 0.118(6) Uani 1 1 d D U . . .
H27A_7 H 0.783907 0.828816 0.370107 0.176 Uiso 1 1 calc R U . . .
H27B_7 H 0.838761 0.840243 0.385530 0.176 Uiso 1 1 calc R U . . .
H27C_7 H 0.822734 0.798647 0.389263 0.176 Uiso 1 1 calc R U . . .
C28_7 C 0.7326(7) 0.7841(6) 0.5602(6) 0.136(6) Uani 1 1 d D U . . .
H28A_7 H 0.712160 0.766366 0.540963 0.163 Uiso 1 1 calc R U . . .
H28B_7 H 0.759555 0.770372 0.577630 0.163 Uiso 1 1 calc R U . . .
O29_7 O 0.7053(5) 0.7998(5) 0.5917(4) 0.159(6) Uani 1 1 d D U . . .
Si30_7 Si 0.7077(2) 0.7936(3) 0.6465(2) 0.152(3) Uani 1 1 d D U . . .
C31_7 C 0.6618(8) 0.8239(6) 0.6678(8) 0.179(9) Uani 1 1 d D U . . .
H31A_7 H 0.662729 0.820508 0.701079 0.269 Uiso 1 1 calc R U . . .
H31B_7 H 0.669006 0.849375 0.661480 0.269 Uiso 1 1 calc R U . . .
H31C_7 H 0.629772 0.817672 0.652080 0.269 Uiso 1 1 calc R U . . .
C32_7 C 0.7702(6) 0.8050(7) 0.6757(6) 0.159(8) Uani 1 1 d D U . . .
H32A_7 H 0.771870 0.801324 0.709000 0.238 Uiso 1 1 calc R U . . .
H32B_7 H 0.793561 0.789143 0.663740 0.238 Uiso 1 1 calc R U . . .
H32C_7 H 0.777470 0.830501 0.669570 0.238 Uiso 1 1 calc R U . . .
C33_7 C 0.6914(8) 0.7451(5) 0.6582(7) 0.174(6) Uani 1 1 d D U . . .
C34_7 C 0.6451(9) 0.7347(7) 0.6291(10) 0.250(16) Uani 1 1 d D U . . .
H34A_7 H 0.618944 0.749669 0.637825 0.375 Uiso 1 1 calc R U . . .
H34B_7 H 0.647927 0.738789 0.596604 0.375 Uiso 1 1 calc R U . . .
H34C_7 H 0.638321 0.708949 0.634024 0.375 Uiso 1 1 calc R U . . .
C35_7 C 0.7284(11) 0.7200(5) 0.6412(11) 0.262(16) Uani 1 1 d D U . . .
H35A_7 H 0.760165 0.724935 0.658454 0.393 Uiso 1 1 calc R U . . .
H35B_7 H 0.719588 0.694591 0.645746 0.393 Uiso 1 1 calc R U . . .
H35C_7 H 0.729194 0.724431 0.608326 0.393 Uiso 1 1 calc R U . . .
C36_7 C 0.6936(11) 0.7390(7) 0.7107(8) 0.250(16) Uani 1 1 d D U . . .
H36A_7 H 0.725189 0.746581 0.726360 0.375 Uiso 1 1 calc R U . . .
H36B_7 H 0.668499 0.753421 0.722189 0.375 Uiso 1 1 calc R U . . .
H36C_7 H 0.688662 0.713120 0.716763 0.375 Uiso 1 1 calc R U . . .
C37_7 C 0.7858(10) 0.9451(6) 0.6360(9) 0.277(14) Uani 1 1 d D U . . .
O38_7 O 0.7818(14) 0.9780(6) 0.6361(15) 0.37(2) Uani 1 1 d D U . . .
C39_7 C 0.7396(9) 0.9215(7) 0.6392(10) 0.287(17) Uani 1 1 d D U . . .
H39A_7 H 0.747821 0.895615 0.638772 0.431 Uiso 1 1 calc DR U . . .
H39B_7 H 0.727071 0.927224 0.667981 0.431 Uiso 1 1 calc R U . . .
H39C_7 H 0.715029 0.927102 0.613016 0.431 Uiso 1 1 calc DR U . . .
O1_8 O 0.9808(3) 0.7286(3) 0.8155(3) 0.080(2) Uani 1 1 d . U . . .
C2_8 C 0.9754(5) 0.7611(4) 0.8232(5) 0.079(3) Uani 1 1 d . U . . .
N3_8 N 0.9515(4) 0.7841(3) 0.7888(4) 0.084(3) Uani 1 1 d . U . . .
H3_8 H 0.942064 0.774269 0.761618 0.101 Uiso 1 1 calc R U . . .
C4_8 C 0.9420(7) 0.8187(5) 0.7936(6) 0.097(4) Uani 1 1 d . U . . .
N5_8 N 0.9541(6) 0.8371(4) 0.8332(5) 0.102(4) Uani 1 1 d . U . . .
C6_8 C 0.9765(6) 0.8167(4) 0.8664(5) 0.093(4) Uani 1 1 d D U . . .
C7_8 C 0.9883(5) 0.7799(4) 0.8661(5) 0.082(3) Uani 1 1 d . U . . .
N8_8 N 1.0115(5) 0.7684(3) 0.9076(4) 0.083(3) Uani 1 1 d D U . . .
C9_8 C 1.0118(6) 0.7965(4) 0.9348(5) 0.095(4) Uani 1 1 d D U . . .
N10_8 N 0.9921(5) 0.8273(3) 0.9110(5) 0.099(3) Uani 1 1 d D U . . .
N11_8 N 0.9203(6) 0.8366(4) 0.7577(5) 0.113(4) Uani 1 1 d . U . . .
H11A_8 H 0.912551 0.825312 0.731230 0.136 Uiso 1 1 calc R U . . .
H11B_8 H 0.913633 0.859889 0.760115 0.136 Uiso 1 1 calc R U . . .
C12_8 C 1.0315(6) 0.7963(4) 0.9842(5) 0.106(4) Uani 1 1 d D U . . .
C13_8 C 1.0072(7) 0.8132(4) 1.0151(5) 0.121(5) Uani 1 1 d D U . . .
H13_8 H 0.978472 0.825845 1.003779 0.145 Uiso 1 1 calc R U . . .
C14_8 C 1.0219(7) 0.8130(5) 1.0619(5) 0.128(5) Uani 1 1 d D U . . .
C15_8 C 1.0625(8) 0.7940(6) 1.0770(7) 0.141(6) Uani 1 1 d D U . . .
H15_8 H 1.072927 0.793007 1.109249 0.169 Uiso 1 1 calc R U . . .
C16_8 C 1.0895(7) 0.7760(6) 1.0484(6) 0.132(5) Uani 1 1 d D U . . .
H16_8 H 1.118421 0.763710 1.060080 0.159 Uiso 1 1 calc R U . . .
C17_8 C 1.0721(6) 0.7768(5) 1.0009(6) 0.120(5) Uani 1 1 d D U . . .
H17_8 H 1.088584 0.763633 0.980067 0.144 Uiso 1 1 calc R U . . .
C18_8 C 0.9927(7) 0.8647(4) 0.9302(6) 0.125(5) Uani 1 1 d D U . . .
H18_8 H 1.020789 0.866941 0.955085 0.149 Uiso 1 1 calc R U . . .
O19_8 O 0.9507(6) 0.8717(4) 0.9492(5) 0.157(5) Uani 1 1 d D U . . .
C20_8 C 0.9192(7) 0.8965(5) 0.9215(8) 0.171(6) Uani 1 1 d D U . . .
H20_8 H 0.907420 0.915840 0.941141 0.205 Uiso 1 1 calc R U . . .
C21_8 C 0.9488(7) 0.9137(4) 0.8861(7) 0.151(5) Uani 1 1 d D U . . .
H21_8 H 0.932360 0.910524 0.853801 0.181 Uiso 1 1 calc R U . . .
C22_8 C 0.9970(7) 0.8942(4) 0.8937(6) 0.127(4) Uani 1 1 d D U . . .
H22_8 H 1.003272 0.882460 0.864303 0.153 Uiso 1 1 calc R U . . .
O23_8 O 1.0325(6) 0.9207(3) 0.9073(5) 0.151(4) Uani 1 1 d D U . . .
C24_8 C 1.0087(9) 0.9535(4) 0.9195(7) 0.162(6) Uani 1 1 d D U . . .
O25_8 O 0.9624(7) 0.9508(4) 0.8953(5) 0.170(5) Uani 1 1 d D U . . .
C26_8 C 1.0104(14) 0.9545(8) 0.9715(7) 0.208(13) Uani 1 1 d D U . . .
H26A_8 H 1.043857 0.956414 0.986146 0.312 Uiso 1 1 calc R U . . .
H26B_8 H 0.992166 0.975515 0.980200 0.312 Uiso 1 1 calc R U . . .
H26C_8 H 0.996219 0.932044 0.981826 0.312 Uiso 1 1 calc R U . . .
C27_8 C 1.0331(12) 0.9851(5) 0.9014(10) 0.193(9) Uani 1 1 d D U . . .
H27A_8 H 1.065685 0.987324 0.918127 0.289 Uiso 1 1 calc R U . . .
H27B_8 H 1.034740 0.981464 0.868570 0.289 Uiso 1 1 calc R U . . .
H27C_8 H 1.014971 1.007373 0.905578 0.289 Uiso 1 1 calc R U . . .
C28_8 C 0.8777(8) 0.8725(8) 0.9004(12) 0.210(9) Uani 1 1 d D U . . .
H28A_8 H 0.889028 0.855144 0.878416 0.252 Uiso 1 1 calc R U . . .
H28B_8 H 0.865228 0.858318 0.924893 0.252 Uiso 1 1 calc R U . . .
Si30_8 Si 0.7861(5) 0.8878(4) 0.8538(6) 0.254(6) Uani 1 1 d D U . . .
O29_8 O 0.8407(7) 0.8948(6) 0.8772(9) 0.233(8) Uani 1 1 d D U . . .
C31_8 C 0.7786(18) 0.8730(12) 0.7915(8) 0.37(2) Uani 1 1 d D U . . .
H31D_8 H 0.744422 0.869381 0.780337 0.553 Uiso 1 1 calc R U . . .
H31E_8 H 0.791592 0.891821 0.773041 0.553 Uiso 1 1 calc R U . . .
H31F_8 H 0.795984 0.850110 0.788912 0.553 Uiso 1 1 calc R U . . .
C32_8 C 0.7588(14) 0.9361(7) 0.8546(17) 0.33(2) Uani 1 1 d D U . . .
H32D_8 H 0.724972 0.935338 0.840917 0.500 Uiso 1 1 calc R U . . .
H32E_8 H 0.761300 0.944689 0.886444 0.500 Uiso 1 1 calc R U . . .
H32F_8 H 0.776464 0.952650 0.836806 0.500 Uiso 1 1 calc R U . . .
C33_8 C 0.7554(11) 0.8585(9) 0.8920(12) 0.310(16) Uani 1 1 d D U . . .
C34_8 C 0.7791(12) 0.8205(7) 0.8891(15) 0.42(3) Uani 1 1 d D U . . .
H34D_8 H 0.813186 0.821954 0.901911 0.637 Uiso 1 1 calc R U . . .
H34E_8 H 0.762987 0.802789 0.906741 0.637 Uiso 1 1 calc DR U . . .
H34F_8 H 0.776100 0.812726 0.856859 0.637 Uiso 1 1 calc R U . . .
C35_8 C 0.7614(15) 0.8725(14) 0.9422(11) 0.38(3) Uani 1 1 d D U . . .
H35D_8 H 0.795724 0.874451 0.954028 0.577 Uiso 1 1 calc R U . . .
H35E_8 H 0.746377 0.896563 0.942959 0.577 Uiso 1 1 calc R U . . .
H35F_8 H 0.746036 0.855518 0.961271 0.577 Uiso 1 1 calc R U . . .
C36_8 C 0.7020(11) 0.8549(12) 0.8715(15) 0.41(3) Uani 1 1 d D U . . .
H36D_8 H 0.699546 0.845991 0.839810 0.613 Uiso 1 1 calc R U . . .
H36E_8 H 0.686126 0.837768 0.890050 0.613 Uiso 1 1 calc DR U . . .
H36F_8 H 0.686467 0.878814 0.871738 0.613 Uiso 1 1 calc R U . . .
C37_8 C 0.9932(8) 0.8326(5) 1.0942(6) 0.147(6) Uani 1 1 d D U . . .
O38_8 O 1.0085(8) 0.8376(6) 1.1353(5) 0.181(7) Uani 1 1 d D U . . .
C39_8 C 0.9421(10) 0.8440(9) 1.0786(8) 0.184(11) Uani 1 1 d D U . . .
H39A_8 H 0.933662 0.838882 1.045704 0.276 Uiso 1 1 calc R U . . .
H39B_8 H 0.920535 0.830498 1.096011 0.276 Uiso 1 1 calc R U . . .
H39C_8 H 0.938778 0.870195 1.084032 0.276 Uiso 1 1 calc R U . . .
O1_9 O 0.4373(3) 0.6189(2) 0.7211(3) 0.0681(18) Uani 1 1 d . U . . .
C2_9 C 0.4099(4) 0.6222(3) 0.6848(4) 0.058(2) Uani 1 1 d . U . . .
N3_9 N 0.3876(3) 0.5931(3) 0.6618(4) 0.063(2) Uani 1 1 d . U . . .
H3_9 H 0.393613 0.571453 0.674165 0.076 Uiso 1 1 calc R U . . .
C4_9 C 0.3562(4) 0.5945(3) 0.6207(5) 0.067(2) Uani 1 1 d . U . . .
N5_9 N 0.3415(3) 0.6259(3) 0.6012(4) 0.068(2) Uani 1 1 d . U . . .
C6_9 C 0.3634(4) 0.6556(3) 0.6226(5) 0.065(2) Uani 1 1 d D U . . .
C7_9 C 0.3944(4) 0.6565(3) 0.6620(4) 0.060(2) Uani 1 1 d . U . . .
N8_9 N 0.4091(3) 0.6915(3) 0.6738(4) 0.066(2) Uani 1 1 d D U . . .
C9_9 C 0.3854(4) 0.7123(3) 0.6408(5) 0.067(2) Uani 1 1 d D U . . .
N10_9 N 0.3559(3) 0.6914(3) 0.6079(3) 0.066(2) Uani 1 1 d D U . . .
N11_9 N 0.3387(4) 0.5636(3) 0.6040(4) 0.080(3) Uani 1 1 d . U . . .
H11A_9 H 0.316713 0.563329 0.579442 0.097 Uiso 1 1 calc R U . . .
H11B_9 H 0.348806 0.542969 0.617279 0.097 Uiso 1 1 calc R U . . .
C12_9 C 0.3917(4) 0.7519(3) 0.6390(5) 0.075(3) Uani 1 1 d D U . . .
C13_9 C 0.4375(4) 0.7651(3) 0.6454(4) 0.077(3) Uani 1 1 d D U . . .
H13_9 H 0.463308 0.748420 0.652822 0.092 Uiso 1 1 calc R U . . .
C14_9 C 0.4480(4) 0.8022(3) 0.6416(5) 0.083(3) Uani 1 1 d D U . . .
C15_9 C 0.4093(5) 0.8258(4) 0.6329(7) 0.110(5) Uani 1 1 d D U . . .
H15_9 H 0.415010 0.851266 0.631364 0.131 Uiso 1 1 calc R U . . .
C16_9 C 0.3626(5) 0.8130(4) 0.6263(7) 0.112(5) Uani 1 1 d D U . . .
H16_9 H 0.336811 0.829680 0.619127 0.134 Uiso 1 1 calc R U . . .
C17_9 C 0.3529(5) 0.7760(3) 0.6302(6) 0.093(4) Uani 1 1 d D U . . .
H17_9 H 0.320701 0.767299 0.626914 0.112 Uiso 1 1 calc R U . . .
C18_9 C 0.3277(4) 0.7055(4) 0.5664(4) 0.077(3) Uani 1 1 d D U . . .
H18_9 H 0.343569 0.728248 0.557381 0.092 Uiso 1 1 calc R U . . .
O19_9 O 0.2809(3) 0.7147(3) 0.5757(4) 0.090(3) Uani 1 1 d D U . . .
C20_9 C 0.2458(4) 0.6901(4) 0.5524(5) 0.091(3) Uani 1 1 d D U . . .
H20_9 H 0.218350 0.704571 0.536220 0.109 Uiso 1 1 calc R U . . .
C21_9 C 0.2698(4) 0.6691(5) 0.5166(5) 0.098(3) Uani 1 1 d D U . . .
H21_9 H 0.265482 0.642337 0.520501 0.117 Uiso 1 1 calc R U . . .
C22_9 C 0.3235(4) 0.6790(4) 0.5257(4) 0.085(3) Uani 1 1 d D U . . .
H22_9 H 0.343482 0.656791 0.533801 0.102 Uiso 1 1 calc R U . . .
O23_9 O 0.3346(4) 0.6946(3) 0.4848(3) 0.102(3) Uani 1 1 d D U . . .
C24_9 C 0.2909(5) 0.7025(4) 0.4551(5) 0.105(4) Uani 1 1 d D U . . .
O25_9 O 0.2559(4) 0.6791(4) 0.4705(4) 0.127(4) Uani 1 1 d D U . . .
C26_9 C 0.2771(11) 0.7415(5) 0.4612(10) 0.175(10) Uani 1 1 d D U . . .
H26A_9 H 0.301270 0.757513 0.450573 0.262 Uiso 1 1 calc R U . . .
H26B_9 H 0.245693 0.746283 0.443170 0.262 Uiso 1 1 calc R U . . .
H26C_9 H 0.275522 0.746266 0.493824 0.262 Uiso 1 1 calc R U . . .
C27_9 C 0.2985(9) 0.6917(9) 0.4075(6) 0.164(9) Uani 1 1 d D U . . .
H27A_9 H 0.322504 0.707811 0.396834 0.246 Uiso 1 1 calc R U . . .
H27B_9 H 0.309790 0.666495 0.407647 0.246 Uiso 1 1 calc R U . . .
H27C_9 H 0.268078 0.693891 0.386702 0.246 Uiso 1 1 calc R U . . .
C28_9 C 0.2272(5) 0.6646(4) 0.5862(5) 0.091(3) Uani 1 1 d D U . . .
H28A_9^a H 0.207369 0.645778 0.568390 0.109 Uiso 0.568(16) 1 calc R U P E 1
H28B_9^a H 0.255073 0.652098 0.603821 0.109 Uiso 0.568(16) 1 calc R U P E 1
H28C_9^b H 0.201886 0.648364 0.570570 0.109 Uiso 0.432(16) 1 calc R U P E 2
H28D_9^b H 0.253386 0.649650 0.602726 0.109 Uiso 0.432(16) 1 calc R U P E 2
O29_9^a O 0.1998(9) 0.6798(6) 0.6178(6) 0.094(6) Uani 0.568(16) 1 d D U P E 1
Si30_9^a Si 0.2056(4) 0.6753(3) 0.6753(3) 0.100(3) Uani 0.568(16) 1 d D U P E 1
C31_9^a C 0.2702(7) 0.6631(7) 0.6956(10) 0.106(9) Uani 0.568(16) 1 d D U P E 1
H31A_9^a H 0.274995 0.660265 0.729196 0.160 Uiso 0.568(16) 1 calc R U P E 1
H31B_9^a H 0.278123 0.640191 0.681280 0.160 Uiso 0.568(16) 1 calc R U P E 1
H31C_9^a H 0.291237 0.682509 0.687061 0.160 Uiso 0.568(16) 1 calc R U P E 1
C32_9^a C 0.1645(10) 0.6392(5) 0.6909(11) 0.144(12) Uani 0.568(16) 1 d D U P E
1
H32A_9^a H 0.168134 0.636772 0.724469 0.216 Uiso 0.568(16) 1 calc R U P E 1
H32B_9^a H 0.131252 0.645817 0.679210 0.216 Uiso 0.568(16) 1 calc R U P E 1
H32C_9^a H 0.172496 0.616033 0.677249 0.216 Uiso 0.568(16) 1 calc R U P E 1
C33_9^a C 0.1903(8) 0.7215(5) 0.6966(8) 0.108(6) Uani 0.568(16) 1 d D U P E 1
C34_9^a C 0.2267(9) 0.7504(5) 0.6835(10) 0.127(10) Uani 0.568(16) 1 d D U P E 1
H34A_9^a H 0.259333 0.743362 0.696708 0.191 Uiso 0.568(16) 1 calc R U P E 1
H34B_9^a H 0.224527 0.751732 0.649881 0.191 Uiso 0.568(16) 1 calc R U P E 1
H34C_9^a H 0.219008 0.774257 0.695552 0.191 Uiso 0.568(16) 1 calc R U P E 1
C35_9^a C 0.1390(10) 0.7315(8) 0.6767(12) 0.152(13) Uani 0.568(16) 1 d D U P E
1
H35A_9^a H 0.136433 0.733047 0.643086 0.228 Uiso 0.568(16) 1 calc R U P E 1
H35B_9^a H 0.116956 0.712779 0.685096 0.228 Uiso 0.568(16) 1 calc R U P E 1
H35C_9^a H 0.130651 0.755079 0.689063 0.228 Uiso 0.568(16) 1 calc R U P E 1
C36_9^a C 0.1950(10) 0.7190(8) 0.7492(8) 0.139(11) Uani 0.568(16) 1 d D U P E 1
H36A_9^a H 0.228114 0.712591 0.761650 0.208 Uiso 0.568(16) 1 calc R U P E 1
H36B_9^a H 0.186768 0.742554 0.761756 0.208 Uiso 0.568(16) 1 calc R U P E 1
H36C_9^a H 0.173073 0.700253 0.757789 0.208 Uiso 0.568(16) 1 calc R U P E 1
O29_9^b O 0.2081(10) 0.6889(8) 0.6166(6) 0.094(7) Uani 0.432(16) 1 d D U P E 2
Si30_9^b Si 0.2276(4) 0.6903(3) 0.6722(3) 0.081(3) Uani 0.432(16) 1 d D U P E 2
C31_9^b C 0.2731(9) 0.7268(9) 0.6890(13) 0.132(13) Uani 0.432(16) 1 d D U P E 2
H31D_9^b H 0.283110 0.726072 0.722347 0.198 Uiso 0.432(16) 1 calc R U P E 2
H31E_9^b H 0.301135 0.722861 0.673116 0.198 Uiso 0.432(16) 1 calc R U P E 2
H31F_9^b H 0.258933 0.750639 0.680305 0.198 Uiso 0.432(16) 1 calc R U P E 2
C32_9^b C 0.2553(12) 0.6452(8) 0.6917(15) 0.117(13) Uani 0.432(16) 1 d D U P E
2
H32D_9^b H 0.266838 0.646252 0.724792 0.175 Uiso 0.432(16) 1 calc R U P E 2
H32E_9^b H 0.231156 0.625951 0.685570 0.175 Uiso 0.432(16) 1 calc R U P E 2
H32F_9^b H 0.282340 0.640066 0.674910 0.175 Uiso 0.432(16) 1 calc R U P E 2
C33_9^b C 0.1718(7) 0.6986(8) 0.6995(10) 0.103(7) Uani 0.432(16) 1 d D U P E 2
C34_9^b C 0.1505(10) 0.7363(8) 0.6839(13) 0.123(13) Uani 0.432(16) 1 d D U P E
2
H34D_9^b H 0.142472 0.736630 0.650298 0.185 Uiso 0.432(16) 1 calc R U P E 2
H34E_9^b H 0.121419 0.740714 0.697983 0.185 Uiso 0.432(16) 1 calc R U P E 2
H34F_9^b H 0.174224 0.755343 0.693561 0.185 Uiso 0.432(16) 1 calc R U P E 2
C35_9^b C 0.1353(9) 0.6682(10) 0.6885(13) 0.141(14) Uani 0.432(16) 1 d D U P E
2
H35D_9^b H 0.126113 0.666551 0.655080 0.212 Uiso 0.432(16) 1 calc R U P E 2
H35E_9^b H 0.149483 0.645043 0.700176 0.212 Uiso 0.432(16) 1 calc R U P E 2
H35F_9^b H 0.106766 0.673392 0.703140 0.212 Uiso 0.432(16) 1 calc R U P E 2
C36_9^b C 0.1838(10) 0.6991(12) 0.7515(9) 0.126(13) Uani 0.432(16) 1 d D U P E
2
H36D_9^b H 0.207364 0.718294 0.760748 0.189 Uiso 0.432(16) 1 calc R U P E 2
H36E_9^b H 0.154498 0.703798 0.765172 0.189 Uiso 0.432(16) 1 calc R U P E 2
H36F_9^b H 0.197215 0.675449 0.762209 0.189 Uiso 0.432(16) 1 calc R U P E 2
C37_9 C 0.4993(5) 0.8141(3) 0.6466(5) 0.085(3) Uani 1 1 d D U . . .
O38_9 O 0.5320(4) 0.7919(3) 0.6539(4) 0.096(3) Uani 1 1 d D U . . .
C39_9 C 0.5106(8) 0.8537(4) 0.6397(8) 0.118(6) Uani 1 1 d D U . . .
H39A_9 H 0.480553 0.867666 0.634293 0.177 Uiso 1 1 calc R U . . .
H39B_9 H 0.530621 0.863073 0.667252 0.177 Uiso 1 1 calc R U . . .
H39C_9 H 0.527827 0.856221 0.613064 0.177 Uiso 1 1 calc R U . . .
O1_10 O 0.4273(3) 0.5316(2) 0.7163(3) 0.076(2) Uani 1 1 d . U . . .
C2_10 C 0.4206(5) 0.4971(4) 0.7122(5) 0.075(3) Uani 1 1 d . U . . .
N3_10 N 0.4366(4) 0.4746(3) 0.7487(4) 0.085(3) Uani 1 1 d . U . . .
H3_10 H 0.451675 0.484843 0.773821 0.102 Uiso 1 1 calc R U . . .
C4_10 C 0.4312(5) 0.4388(4) 0.7491(6) 0.088(3) Uani 1 1 d . U . . .
N5_10 N 0.4085(4) 0.4199(4) 0.7119(5) 0.089(3) Uani 1 1 d . U . . .
C6_10 C 0.3925(5) 0.4418(4) 0.6762(6) 0.085(3) Uani 1 1 d D U . . .
C7_10 C 0.3968(4) 0.4788(4) 0.6743(5) 0.074(3) Uani 1 1 d . U . . .
N8_10 N 0.3763(4) 0.4912(3) 0.6308(4) 0.078(2) Uani 1 1 d D U . . .
C9_10 C 0.3596(5) 0.4621(4) 0.6088(5) 0.081(3) Uani 1 1 d D U . . .
N10_10 N 0.3690(4) 0.4303(3) 0.6352(5) 0.087(3) Uani 1 1 d D U . . .
N11_10 N 0.4500(6) 0.4199(4) 0.7860(5) 0.105(4) Uani 1 1 d . U . . .
H11A_10 H 0.465849 0.431178 0.809897 0.127 Uiso 1 1 calc R U . . .
H11B_10 H 0.446498 0.396078 0.786489 0.127 Uiso 1 1 calc R U . . .
C12_10 C 0.3384(5) 0.4629(4) 0.5598(5) 0.093(3) Uani 1 1 d D U . . .
C13_10 C 0.3640(6) 0.4783(4) 0.5288(5) 0.098(4) Uani 1 1 d D U . . .
H13_10 H 0.395178 0.487617 0.539252 0.118 Uiso 1 1 calc R U . . .
C14_10 C 0.3461(6) 0.4807(5) 0.4826(5) 0.118(4) Uani 1 1 d D U . . .
C15_10 C 0.2994(6) 0.4673(5) 0.4697(6) 0.127(5) Uani 1 1 d D U . . .
H15_10 H 0.285614 0.469525 0.438322 0.152 Uiso 1 1 calc DR U . . .
C16_10 C 0.2731(6) 0.4516(5) 0.4992(6) 0.118(5) Uani 1 1 d D U . . .
H16_10 H 0.242080 0.442025 0.488704 0.142 Uiso 1 1 calc R U . . .
C17_10 C 0.2924(5) 0.4498(4) 0.5456(6) 0.105(4) Uani 1 1 d D U . . .
H17_10 H 0.274123 0.439624 0.567427 0.126 Uiso 1 1 calc R U . . .
C18_10 C 0.3521(5) 0.3942(3) 0.6216(7) 0.104(4) Uani 1 1 d D U . . .
H18_10 H 0.342697 0.394389 0.587460 0.125 Uiso 1 1 calc R U . . .
O19_10 O 0.3116(4) 0.3862(3) 0.6413(5) 0.124(4) Uani 1 1 d D U . . .
C20_10 C 0.3179(6) 0.3551(4) 0.6699(6) 0.116(4) Uani 1 1 d D U . . .
H20_10 H 0.295032 0.335581 0.657122 0.139 Uiso 1 1 calc R U . . .
C21_10 C 0.3703(6) 0.3414(3) 0.6721(6) 0.115(4) Uani 1 1 d D U . . .
H21_10 H 0.389943 0.346255 0.702633 0.138 Uiso 1 1 calc R U . . .
C22_10 C 0.3875(7) 0.3632(4) 0.6333(6) 0.125(5) Uani 1 1 d D U . . .
H22_10 H 0.422133 0.370531 0.638832 0.150 Uiso 1 1 calc R U . . .
O23_10 O 0.3745(7) 0.3368(4) 0.5940(6) 0.172(6) Uani 1 1 d D U . . .
C24_10 C 0.3824(7) 0.3018(5) 0.6119(7) 0.156(6) Uani 1 1 d D U . . .
O25_10 O 0.3735(5) 0.3048(3) 0.6581(6) 0.140(4) Uani 1 1 d D U . . .
C26_10 C 0.3442(10) 0.2766(7) 0.5865(12) 0.199(12) Uani 1 1 d D U . . .
H26A_10 H 0.349118 0.251781 0.598638 0.298 Uiso 1 1 calc R U . . .
H26B_10 H 0.312185 0.285136 0.591142 0.298 Uiso 1 1 calc R U . . .
H26C_10 H 0.346839 0.276642 0.553572 0.298 Uiso 1 1 calc R U . . .
C27_10 C 0.4324(7) 0.2872(6) 0.6107(10) 0.147(7) Uani 1 1 d D U . . .
H27A_10 H 0.434824 0.262590 0.623890 0.220 Uiso 1 1 calc R U . . .
H27B_10 H 0.438896 0.286238 0.578772 0.220 Uiso 1 1 calc R U . . .
H27C_10 H 0.455893 0.303117 0.628701 0.220 Uiso 1 1 calc R U . . .
C28_10 C 0.3070(6) 0.3664(6) 0.7163(7) 0.135(5) Uani 1 1 d D U . . .
H28A_10 H 0.311346 0.345448 0.737635 0.162 Uiso 1 1 calc R U . . .
H28B_10 H 0.329476 0.385923 0.728797 0.162 Uiso 1 1 calc R U . . .
O29_10 O 0.2597(4) 0.3791(4) 0.7128(6) 0.165(6) Uani 1 1 d D U . . .
Si30_10 Si 0.2420(2) 0.41550(19) 0.7383(3) 0.1348(19) Uani 1 1 d D U . . .
C31_10 C 0.2938(5) 0.4471(6) 0.7535(8) 0.149(8) Uani 1 1 d D U . . .
H31A_10 H 0.283013 0.468772 0.768754 0.223 Uiso 1 1 calc R U . . .
H31B_10 H 0.319016 0.434785 0.774399 0.223 Uiso 1 1 calc R U . . .
H31C_10 H 0.306534 0.454424 0.725478 0.223 Uiso 1 1 calc R U . . .
C32_10 C 0.2163(9) 0.4029(8) 0.7924(7) 0.189(10) Uani 1 1 d D U . . .
H32A_10 H 0.206081 0.424999 0.807009 0.283 Uiso 1 1 calc R U . . .
H32B_10 H 0.188671 0.386699 0.784526 0.283 Uiso 1 1 calc R U . . .
H32C_10 H 0.240966 0.390383 0.813797 0.283 Uiso 1 1 calc R U . . .
C33_10 C 0.1957(7) 0.4373(7) 0.6963(7) 0.188(8) Uani 1 1 d D U . . .
C34_10 C 0.2156(10) 0.4473(8) 0.6512(7) 0.259(17) Uani 1 1 d D U . . .
H34A_10 H 0.243068 0.463713 0.658265 0.389 Uiso 1 1 calc R U . . .
H34B_10 H 0.225818 0.425017 0.636899 0.389 Uiso 1 1 calc R U . . .
H34C_10 H 0.190368 0.459301 0.630035 0.389 Uiso 1 1 calc R U . . .
C35_10 C 0.1529(7) 0.4116(9) 0.6831(9) 0.235(14) Uani 1 1 d D U . . .
H35A_10 H 0.164089 0.389199 0.669926 0.352 Uiso 1 1 calc R U . . .
H35B_10 H 0.138298 0.405743 0.710611 0.352 Uiso 1 1 calc R U . . .
H35C_10 H 0.129084 0.423566 0.660359 0.352 Uiso 1 1 calc R U . . .
C36_10 C 0.1753(9) 0.4716(7) 0.7165(8) 0.212(13) Uani 1 1 d D U . . .
H36A_10 H 0.201414 0.489051 0.725511 0.318 Uiso 1 1 calc R U . . .
H36B_10 H 0.151205 0.482791 0.693329 0.318 Uiso 1 1 calc R U . . .
H36C_10 H 0.160419 0.464968 0.743581 0.318 Uiso 1 1 calc R U . . .
C37_10 C 0.3778(7) 0.4945(6) 0.4499(6) 0.137(6) Uani 1 1 d D U . . .
O38_10 O 0.4169(6) 0.5073(5) 0.4649(5) 0.144(5) Uani 1 1 d D U . . .
C39_10 C 0.3648(11) 0.4930(13) 0.3981(6) 0.225(16) Uani 1 1 d D U . . .
H39A_10 H 0.332751 0.482261 0.390381 0.338 Uiso 1 1 calc DR U . . .
H39B_10 H 0.364790 0.517706 0.385476 0.338 Uiso 1 1 calc R U . . .
H39C_10 H 0.388378 0.478058 0.385009 0.338 Uiso 1 1 calc R U . . .
O1_11 O 0.4857(3) 0.5239(3) 0.8173(4) 0.084(2) Uani 1 1 d . U . . .
C2_11 C 0.4998(5) 0.5216(4) 0.8591(5) 0.079(3) Uani 1 1 d . U . . .
N3_11 N 0.5091(4) 0.5515(4) 0.8872(4) 0.088(3) Uani 1 1 d . U . . .
H3_11 H 0.505757 0.573003 0.873920 0.106 Uiso 1 1 calc R U . . .
C4_11 C 0.5233(7) 0.5509(6) 0.9350(6) 0.103(4) Uani 1 1 d . U . . .
N5_11 N 0.5260(6) 0.5185(5) 0.9575(5) 0.111(4) Uani 1 1 d . U . . .
C6_11 C 0.5169(6) 0.4896(5) 0.9326(6) 0.101(4) Uani 1 1 d D U . . .
C7_11 C 0.5045(5) 0.4874(5) 0.8840(5) 0.088(3) Uani 1 1 d . U . . .
N8_11 N 0.4971(5) 0.4525(4) 0.8693(5) 0.093(3) Uani 1 1 d D U . . .
C9_11 C 0.5046(6) 0.4321(4) 0.9071(6) 0.099(4) Uani 1 1 d D U . . .
N10_11 N 0.5174(5) 0.4531(4) 0.9458(4) 0.103(3) Uani 1 1 d D U . . .
N11_11 N 0.5340(7) 0.5813(5) 0.9549(6) 0.131(6) Uani 1 1 d . U . . .
H11A_11 H 0.543635 0.581976 0.984801 0.158 Uiso 1 1 calc R U . . .
H11B_11 H 0.531672 0.601613 0.938842 0.158 Uiso 1 1 calc R U . . .
C12_11 C 0.5038(7) 0.3924(4) 0.9053(6) 0.118(5) Uani 1 1 d D U . . .
C13_11 C 0.5282(7) 0.3758(4) 0.8739(6) 0.120(5) Uani 1 1 d D U . . .
H13_11 H 0.546064 0.390357 0.855529 0.144 Uiso 1 1 calc R U . . .
C14_11 C 0.5276(9) 0.3385(5) 0.8679(8) 0.165(8) Uani 1 1 d D U . . .
C15_11 C 0.5014(12) 0.3175(6) 0.8960(10) 0.191(10) Uani 1 1 d D U . . .
H15_11 H 0.501523 0.291625 0.894071 0.229 Uiso 1 1 calc R U . . .
C16_11 C 0.4751(13) 0.3349(6) 0.9266(10) 0.192(10) Uani 1 1 d D U . . .
H16_11 H 0.454601 0.321046 0.943032 0.230 Uiso 1 1 calc R U . . .
C17_11 C 0.4785(10) 0.3721(5) 0.9332(8) 0.156(8) Uani 1 1 d D U . . .
H17_11 H 0.463688 0.383418 0.956684 0.187 Uiso 1 1 calc R U . . .
C18_11 C 0.5251(8) 0.4394(6) 0.9934(5) 0.143(5) Uani 1 1 d D U . . .
H18_11 H 0.535706 0.413368 0.993346 0.171 Uiso 1 1 calc R U . . .
O19_11 O 0.4820(8) 0.4417(5) 1.0130(6) 0.188(7) Uani 1 1 d D U . . .
C20_11 C 0.4880(10) 0.4687(8) 1.0488(8) 0.227(8) Uani 1 1 d D U . . .
H20_11 H 0.490098 0.453040 1.076895 0.273 Uiso 1 1 calc R U . . .
C21_11 C 0.5370(10) 0.4856(7) 1.0549(7) 0.223(8) Uani 1 1 d D U . . .
H21_11 H 0.536576 0.511864 1.045996 0.267 Uiso 1 1 calc R U . . .
C22_11 C 0.5629(9) 0.4618(6) 1.0244(7) 0.181(6) Uani 1 1 d D U . . .
H22_11 H 0.585926 0.475247 1.007384 0.217 Uiso 1 1 calc R U . . .
O23_11 O 0.5848(12) 0.4353(7) 1.0557(7) 0.287(11) Uani 1 1 d D U . . .
C24_11 C 0.5897(12) 0.4485(8) 1.1013(8) 0.265(12) Uani 1 1 d D U . . .
O25_11 O 0.5603(12) 0.4791(7) 1.1009(6) 0.292(10) Uani 1 1 d D U . . .
C26_11 C 0.5716(18) 0.4203(12) 1.1335(14) 0.33(2) Uani 1 1 d D U . . .
H26A_11 H 0.591659 0.398422 1.134506 0.498 Uiso 1 1 calc R U . . .
H26B_11 H 0.573483 0.430638 1.164519 0.498 Uiso 1 1 calc R U . . .
H26C_11 H 0.538216 0.413980 1.122062 0.498 Uiso 1 1 calc R U . . .
C27_11 C 0.6420(13) 0.4576(15) 1.1173(16) 0.37(2) Uani 1 1 d D U . . .
H27A_11 H 0.661472 0.435486 1.117084 0.557 Uiso 1 1 calc R U . . .
H27B_11 H 0.652963 0.475688 1.096464 0.557 Uiso 1 1 calc R U . . .
H27C_11 H 0.645316 0.467551 1.148542 0.557 Uiso 1 1 calc R U . . .
C28_11 C 0.4475(13) 0.4936(12) 1.0561(14) 0.363(17) Uani 1 1 d D U . . .
H28A_11 H 0.437936 0.491565 1.087276 0.435 Uiso 1 1 calc R U . . .
H28B_11 H 0.453356 0.519340 1.048612 0.435 Uiso 1 1 calc R U . . .
Si30_11 Si 0.3605(11) 0.4812(9) 1.0025(12) 0.510(18) Uani 1 1 d D U . . .
O29_11 O 0.4162(11) 0.4759(10) 1.0224(15) 0.442(18) Uani 1 1 d D U . . .
C31_11 C 0.3279(13) 0.4459(13) 1.034(2) 0.61(4) Uani 1 1 d D U . . .
H31A_11 H 0.293209 0.447496 1.024077 0.917 Uiso 1 1 calc R U . . .
H31B_11 H 0.339338 0.421519 1.028037 0.917 Uiso 1 1 calc R U . . .
H31C_11 H 0.334236 0.450672 1.067620 0.917 Uiso 1 1 calc R U . . .
C32_11 C 0.3497(13) 0.4758(14) 0.9395(13) 0.57(4) Uani 1 1 d D U . . .
H32A_11 H 0.315419 0.479250 0.928535 0.861 Uiso 1 1 calc R U . . .
H32B_11 H 0.368398 0.494055 0.925263 0.861 Uiso 1 1 calc R U . . .
H32C_11 H 0.359519 0.451379 0.931308 0.861 Uiso 1 1 calc R U . . .
C33_11 C 0.3451(14) 0.5281(11) 1.0231(14) 0.55(3) Uani 1 1 d D U . . .
C34_11 C 0.3553(19) 0.5330(15) 1.0752(15) 0.55(4) Uani 1 1 d D U . . .
H34A_11 H 0.389627 0.529290 1.085569 0.828 Uiso 1 1 calc R U . . .
H34B_11 H 0.346179 0.557711 1.083290 0.828 Uiso 1 1 calc R U . . .
H34C_11 H 0.336607 0.515230 1.090181 0.828 Uiso 1 1 calc R U . . .
C35_11 C 0.3737(18) 0.5569(9) 0.9996(14) 0.62(4) Uani 1 1 d D U . . .
H35A_11 H 0.367174 0.553796 0.966098 0.927 Uiso 1 1 calc R U . . .
H35B_11 H 0.363794 0.581339 1.007806 0.927 Uiso 1 1 calc R U . . .
H35C_11 H 0.408109 0.553721 1.009923 0.927 Uiso 1 1 calc R U . . .
C36_11 C 0.2914(13) 0.5339(12) 1.0068(16) 0.55(4) Uani 1 1 d D U . . .
H36A_11 H 0.284863 0.530782 0.973309 0.827 Uiso 1 1 calc R U . . .
H36B_11 H 0.272651 0.516152 1.021738 0.827 Uiso 1 1 calc R U . . .
H36C_11 H 0.282223 0.558633 1.014847 0.827 Uiso 1 1 calc R U . . .
C37_11 C 0.5613(9) 0.3218(6) 0.8393(8) 0.189(10) Uani 1 1 d D U . . .
O38_11 O 0.5797(7) 0.3415(4) 0.8126(6) 0.150(5) Uani 1 1 d D U . . .
C39_11 C 0.579(2) 0.2839(7) 0.842(2) 0.31(3) Uani 1 1 d D U . . .
H39A_11 H 0.563048 0.270018 0.863638 0.466 Uiso 1 1 calc R U . . .
H39B_11 H 0.572758 0.272643 0.811269 0.466 Uiso 1 1 calc R U . . .
H39C_11 H 0.614008 0.283921 0.852115 0.466 Uiso 1 1 calc R U . . .
O1_12 O 0.4926(3) 0.6127(3) 0.8251(3) 0.077(2) Uani 1 1 d . U . . .
C2_12 C 0.4912(5) 0.6468(4) 0.8315(5) 0.073(3) Uani 1 1 d . U . . .
N3_12 N 0.4687(4) 0.6686(3) 0.7953(4) 0.070(2) Uani 1 1 d . U . . .
H3_12 H 0.456835 0.657715 0.769469 0.084 Uiso 1 1 calc R U . . .
C4_12 C 0.4642(5) 0.7051(4) 0.7978(5) 0.075(3) Uani 1 1 d . U . . .
N5_12 N 0.4797(4) 0.7243(3) 0.8361(4) 0.080(3) Uani 1 1 d . U . . .
C6_12 C 0.5010(5) 0.7038(4) 0.8702(5) 0.082(3) Uani 1 1 d D U . . .
C7_12 C 0.5071(5) 0.6662(4) 0.8714(5) 0.078(3) Uani 1 1 d . U . . .
N8_12 N 0.5297(4) 0.6542(4) 0.9135(4) 0.081(3) Uani 1 1 d D U . . .
C9_12 C 0.5370(6) 0.6843(5) 0.9384(4) 0.089(3) Uani 1 1 d D U . . .
N10_12 N 0.5195(5) 0.7157(3) 0.9140(4) 0.085(3) Uani 1 1 d D U . . .
N11_12 N 0.4443(4) 0.7230(3) 0.7612(4) 0.082(3) Uani 1 1 d . U . . .
H11A_12 H 0.441437 0.746799 0.762181 0.098 Uiso 1 1 calc R U . . .
H11B_12 H 0.433831 0.711062 0.735718 0.098 Uiso 1 1 calc R U . . .
C12_12 C 0.5587(6) 0.6840(5) 0.9872(4) 0.114(5) Uani 1 1 d D U . . .
C13_12 C 0.6014(7) 0.6645(6) 0.9965(6) 0.137(6) Uani 1 1 d D U . . .
H13_12 H 0.613392 0.652259 0.971878 0.164 Uiso 1 1 calc R U . . .
C14_12 C 0.6274(8) 0.6623(8) 1.0406(7) 0.195(10) Uani 1 1 d D U . . .
H14_12^b H 0.656803 0.649366 1.047416 0.234 Uiso 0.5 1 d R U P F 2
C15_12 C 0.6073(11) 0.6810(11) 1.0747(8) 0.232(13) Uani 1 1 d D U . . .
H15_12 H 0.624611 0.681413 1.104930 0.279 Uiso 1 1 calc R U . . .
C16_12 C 0.5629(11) 0.6994(9) 1.0669(6) 0.206(11) Uani 1 1 d D U . . .
H16_12^a H 0.549159 0.709520 1.091858 0.248 Uiso 0.5 1 calc R U P G 1
C17_12 C 0.5391(8) 0.7024(6) 1.0214(5) 0.140(7) Uani 1 1 d D U . . .
H17_12 H 0.510742 0.716544 1.014428 0.168 Uiso 1 1 calc R U . . .
C18_12 C 0.5223(5) 0.7534(3) 0.9304(5) 0.091(3) Uani 1 1 d D U . . .
H18_12 H 0.549436 0.755087 0.956277 0.109 Uiso 1 1 calc R U . . .
O19_12 O 0.4794(4) 0.7634(3) 0.9479(4) 0.109(3) Uani 1 1 d D U . . .
C20_12 C 0.4509(5) 0.7873(4) 0.9166(6) 0.117(4) Uani 1 1 d D U . . .
H20_12 H 0.441675 0.809003 0.933957 0.140 Uiso 1 1 calc R U . . .
C21_12 C 0.4829(5) 0.8002(4) 0.8796(6) 0.112(4) Uani 1 1 d D U . . .
H21_12 H 0.468437 0.792925 0.847810 0.135 Uiso 1 1 calc R U . . .
C22_12 C 0.5315(5) 0.7806(4) 0.8944(6) 0.105(4) Uani 1 1 d D U . . .
H22_12 H 0.540564 0.767080 0.867274 0.126 Uiso 1 1 calc R U . . .
O23_12 O 0.5654(4) 0.8069(3) 0.9070(5) 0.130(4) Uani 1 1 d D U . . .
C24_12 C 0.5411(6) 0.8415(4) 0.9123(6) 0.126(5) Uani 1 1 d D U . . .
O25_12 O 0.4954(5) 0.8372(3) 0.8814(5) 0.122(3) Uani 1 1 d D U . . .
C26_12 C 0.5317(10) 0.8439(8) 0.9607(7) 0.158(8) Uani 1 1 d D U . . .
H26A_12 H 0.515342 0.866854 0.965306 0.237 Uiso 1 1 calc R U . . .
H26B_12 H 0.511306 0.823422 0.967334 0.237 Uiso 1 1 calc R U . . .
H26C_12 H 0.562228 0.842850 0.981405 0.237 Uiso 1 1 calc R U . . .
C27_12 C 0.5689(9) 0.8704(6) 0.8928(9) 0.151(8) Uani 1 1 d D U . . .
H27A_12 H 0.553338 0.893973 0.895844 0.227 Uiso 1 1 calc R U . . .
H27B_12 H 0.601629 0.870973 0.909376 0.227 Uiso 1 1 calc R U . . .
H27C_12 H 0.569969 0.865304 0.860131 0.227 Uiso 1 1 calc R U . . .
C28_12 C 0.4068(6) 0.7690(5) 0.8948(7) 0.125(5) Uani 1 1 d D U . . .
H28A_12 H 0.388539 0.785568 0.872131 0.150 Uiso 1 1 calc R U . . .
H28B_12 H 0.415456 0.747024 0.878147 0.150 Uiso 1 1 calc R U . . .
O29_12 O 0.3782(5) 0.7590(3) 0.9276(5) 0.143(5) Uani 1 1 d D U . . .
Si30_12 Si 0.3531(3) 0.71951(19) 0.9359(3) 0.147(2) Uani 1 1 d D U . . .
C31_12 C 0.3307(8) 0.7239(9) 0.9931(6) 0.203(12) Uani 1 1 d D U . . .
H31A_12 H 0.315148 0.701077 1.000269 0.304 Uiso 1 1 calc R U . . .
H31B_12 H 0.357784 0.728953 1.017118 0.304 Uiso 1 1 calc R U . . .
H31C_12 H 0.307401 0.743856 0.991783 0.304 Uiso 1 1 calc R U . . .
C32_12 C 0.3961(6) 0.6812(6) 0.9359(9) 0.168(9) Uani 1 1 d D U . . .
H32A_12 H 0.379752 0.658262 0.940922 0.252 Uiso 1 1 calc R U . . .
H32B_12 H 0.408169 0.680289 0.906140 0.252 Uiso 1 1 calc R U . . .
H32C_12 H 0.423010 0.684788 0.960541 0.252 Uiso 1 1 calc R U . . .
C33_12 C 0.3007(6) 0.7131(6) 0.8888(7) 0.161(6) Uani 1 1 d D U . . .
C34_12 C 0.2678(6) 0.7467(6) 0.8867(8) 0.190(10) Uani 1 1 d D U . . .
H34A_12 H 0.286038 0.768448 0.880388 0.285 Uiso 1 1 calc R U . . .
H34B_12 H 0.240712 0.743462 0.862048 0.285 Uiso 1 1 calc R U . . .
H34C_12 H 0.255635 0.749621 0.916174 0.285 Uiso 1 1 calc R U . . .
C35_12 C 0.3208(8) 0.7120(8) 0.8417(6) 0.212(12) Uani 1 1 d D U . . .
H35A_12 H 0.338324 0.734557 0.837694 0.318 Uiso 1 1 calc R U . . .
H35B_12 H 0.342625 0.691161 0.841370 0.318 Uiso 1 1 calc R U . . .
H35C_12 H 0.294095 0.709458 0.816598 0.318 Uiso 1 1 calc R U . . .
C36_12 C 0.2728(7) 0.6791(6) 0.8985(10) 0.223(14) Uani 1 1 d D U . . .
H36A_12 H 0.294042 0.657871 0.899870 0.334 Uiso 1 1 calc R U . . .
H36B_12 H 0.260676 0.681916 0.928085 0.334 Uiso 1 1 calc R U . . .
H36C_12 H 0.245752 0.675757 0.873959 0.334 Uiso 1 1 calc R U . . .
C37_12^a C 0.6781(10) 0.6480(10) 1.0417(12) 0.205(16) Uani 0.5 1 d D U P H 1
O38_12^a O 0.6937(11) 0.6335(10) 1.0076(10) 0.160(10) Uani 0.5 1 d D U P H 1
C39_12^a C 0.716(2) 0.649(3) 1.0840(18) 0.26(3) Uani 0.5 1 d D U P H 1
H39A_12^a H 0.703220 0.659933 1.109775 0.383 Uiso 0.5 1 calc R U P H 1
H39B_12^a H 0.726454 0.623598 1.092343 0.383 Uiso 0.5 1 calc R U P H 1
H39C_12^a H 0.744264 0.662608 1.077215 0.383 Uiso 0.5 1 calc R U P H 1
C37B_12^b C 0.5324(15) 0.7079(10) 1.1037(10) 0.24(2) Uani 0.5 1 d D U P I 2
O38B_12^b O 0.4948(16) 0.7257(12) 1.0937(9) 0.223(19) Uani 0.5 1 d D U P I 2
C39B_12^b C 0.548(3) 0.6934(14) 1.1516(11) 0.29(4) Uani 0.5 1 d D U P I 2
H39D_12^b H 0.578314 0.680208 1.152376 0.441 Uiso 0.5 1 calc R U P I 2
H39E_12^b H 0.552240 0.713732 1.173451 0.441 Uiso 0.5 1 calc DR U P I 2
H39F_12^b H 0.523225 0.676863 1.160093 0.441 Uiso 0.5 1 calc R U P I 2
O1_13 O 0.5895(3) 0.5444(3) 0.8031(4) 0.086(2) Uani 1 1 d . U . . .
C2_13 C 0.5997(5) 0.5120(5) 0.8185(6) 0.085(3) Uani 1 1 d . U . . .
N3_13 N 0.5867(4) 0.4830(4) 0.7917(4) 0.088(3) Uani 1 1 d . U . . .
H3_13 H 0.572620 0.487276 0.763481 0.106 Uiso 1 1 calc R U . . .
C4_13 C 0.5935(5) 0.4472(5) 0.8048(6) 0.087(3) Uani 1 1 d . U . . .
N5_13 N 0.6173(5) 0.4384(4) 0.8483(5) 0.097(3) Uani 1 1 d . U . . .
C6_13 C 0.6294(5) 0.4669(6) 0.8743(6) 0.096(3) Uani 1 1 d D U . . .
C7_13 C 0.6219(5) 0.5025(5) 0.8640(6) 0.092(3) Uani 1 1 d . U . . .
N8_13 N 0.6371(5) 0.5254(5) 0.9010(5) 0.102(3) Uani 1 1 d D U . . .
C9_13 C 0.6536(6) 0.5026(6) 0.9341(5) 0.112(4) Uani 1 1 d D U . . .
N10_13 N 0.6506(5) 0.4667(4) 0.9192(5) 0.117(4) Uani 1 1 d D U . . .
N11_13 N 0.5799(5) 0.4214(4) 0.7763(5) 0.101(3) Uani 1 1 d . U . . .
H11A_13 H 0.566155 0.426644 0.748189 0.121 Uiso 1 1 calc R U . . .
H11B_13 H 0.584316 0.398543 0.784778 0.121 Uiso 1 1 calc R U . . .
C12_13 C 0.6754(7) 0.5149(6) 0.9803(5) 0.142(6) Uani 1 1 d D U . . .
C13_13 C 0.6488(8) 0.5378(6) 1.0031(6) 0.155(7) Uani 1 1 d D U . . .
H13_13 H 0.618893 0.546539 0.987788 0.186 Uiso 1 1 calc R U . . .
C14_13 C 0.6640(9) 0.5487(8) 1.0481(7) 0.201(9) Uani 1 1 d D U . . .
C15_13 C 0.7090(10) 0.5362(9) 1.0689(8) 0.205(10) Uani 1 1 d D U . . .
H15_13 H 0.721232 0.543538 1.099313 0.246 Uiso 1 1 calc DR U . . .
C16_13 C 0.7350(9) 0.5135(9) 1.0453(8) 0.192(9) Uani 1 1 d D U . . .
H16_13 H 0.766342 0.506616 1.058971 0.230 Uiso 1 1 calc R U . . .
C17_13 C 0.7178(8) 0.5004(7) 1.0034(7) 0.169(8) Uani 1 1 d D U . . .
H17_13 H 0.734297 0.481659 0.989815 0.202 Uiso 1 1 calc R U . . .
C18_13 C 0.6660(6) 0.4357(5) 0.9491(7) 0.135(5) Uani 1 1 d D U . . .
H18_13 H 0.663461 0.443192 0.981417 0.162 Uiso 1 1 calc R U . . .
O19_13 O 0.7136(5) 0.4265(5) 0.9472(7) 0.189(6) Uani 1 1 d D U . . .
C20_13 C 0.7183(8) 0.3922(7) 0.9250(9) 0.193(8) Uani 1 1 d D U . . .
H20_13 H 0.746207 0.379410 0.942993 0.232 Uiso 1 1 calc R U . . .
C21_13 C 0.6726(8) 0.3705(6) 0.9323(8) 0.182(7) Uani 1 1 d D U . . .
H21_13 H 0.661522 0.352685 0.907234 0.218 Uiso 1 1 calc R U . . .
C22_13 C 0.6353(6) 0.4007(5) 0.9388(6) 0.128(5) Uani 1 1 d D U . . .
H22_13 H 0.610394 0.403508 0.911135 0.154 Uiso 1 1 calc R U . . .
O23_13 O 0.6155(5) 0.3893(5) 0.9777(5) 0.164(6) Uani 1 1 d D U . . .
C24_13 C 0.6352(9) 0.3551(7) 0.9961(8) 0.191(8) Uani 1 1 d D U . . .
O25_13 O 0.6793(7) 0.3548(6) 0.9789(8) 0.227(9) Uani 1 1 d D U . . .
C26_13 C 0.6430(15) 0.3559(11) 1.0484(8) 0.245(15) Uani 1 1 d D U . . .
H26A_13 H 0.611801 0.356154 1.059699 0.367 Uiso 1 1 calc R U . . .
H26B_13 H 0.661116 0.334275 1.060108 0.367 Uiso 1 1 calc R U . . .
H26C_13 H 0.661090 0.377854 1.059032 0.367 Uiso 1 1 calc R U . . .
C27_13 C 0.6054(14) 0.3220(9) 0.9813(13) 0.251(16) Uani 1 1 d D U . . .
H27A_13 H 0.574953 0.323249 0.993918 0.376 Uiso 1 1 calc R U . . .
H27B_13 H 0.598866 0.321209 0.947578 0.376 Uiso 1 1 calc R U . . .
H27C_13 H 0.622956 0.300036 0.992671 0.376 Uiso 1 1 calc R U . . .
C28_13 C 0.7305(9) 0.3976(8) 0.8780(9) 0.220(9) Uani 1 1 d D U . . .
H28A_13 H 0.742145 0.374487 0.866199 0.265 Uiso 1 1 calc R U . . .
H28B_13 H 0.701765 0.405596 0.857028 0.265 Uiso 1 1 calc R U . . .
O29_13 O 0.7677(7) 0.4251(6) 0.8802(7) 0.247(10) Uani 1 1 d D U . . .
Si30_13 Si 0.7785(4) 0.4490(4) 0.8342(4) 0.224(5) Uani 1 1 d D U . . .
C31_13 C 0.7204(6) 0.4616(7) 0.7994(8) 0.181(10) Uani 1 1 d D U . . .
H31A_13 H 0.726628 0.475614 0.772398 0.271 Uiso 1 1 calc R U . . .
H31B_13 H 0.702513 0.439468 0.789319 0.271 Uiso 1 1 calc R U . . .
H31C_13 H 0.701551 0.476416 0.818118 0.271 Uiso 1 1 calc R U . . .
C32_13 C 0.8130(11) 0.4207(8) 0.7995(12) 0.291(16) Uani 1 1 d D U . . .
H32A_13 H 0.819528 0.434452 0.772428 0.437 Uiso 1 1 calc R U . . .
H32B_13 H 0.843472 0.413731 0.817929 0.437 Uiso 1 1 calc R U . . .
H32C_13 H 0.794576 0.398759 0.789580 0.437 Uiso 1 1 calc R U . . .
C33_13 C 0.8117(8) 0.4909(7) 0.8590(8) 0.227(8) Uani 1 1 d D U . . .
C34_13 C 0.7803(12) 0.5128(7) 0.8883(9) 0.260(13) Uani 1 1 d D U . . .
H34A_13 H 0.772875 0.497742 0.913944 0.389 Uiso 1 1 calc R U . . .
H34B_13 H 0.797663 0.534669 0.900318 0.389 Uiso 1 1 calc R U . . .
H34C_13 H 0.750297 0.519921 0.869111 0.389 Uiso 1 1 calc R U . . .
C35_13 C 0.8595(9) 0.4788(9) 0.8879(11) 0.33(2) Uani 1 1 d D U . . .
H35A_13 H 0.878666 0.464937 0.868404 0.499 Uiso 1 1 calc R U . . .
H35B_13 H 0.877608 0.500319 0.900109 0.499 Uiso 1 1 calc R U . . .
H35C_13 H 0.852609 0.463416 0.913504 0.499 Uiso 1 1 calc R U . . .
C36_13 C 0.8242(9) 0.5138(7) 0.8180(9) 0.229(14) Uani 1 1 d D U . . .
H36A_13 H 0.844117 0.499230 0.799939 0.344 Uiso 1 1 calc R U . . .
H36B_13 H 0.794484 0.520879 0.798368 0.344 Uiso 1 1 calc R U . . .
H36C_13 H 0.841850 0.535627 0.829575 0.344 Uiso 1 1 calc R U . . .
C37_13 C 0.6284(10) 0.5677(8) 1.0721(8) 0.245(14) Uani 1 1 d D U . . .
O38_13 O 0.5892(10) 0.5763(8) 1.0512(7) 0.230(10) Uani 1 1 d D U . . .
C39_13 C 0.6365(15) 0.5764(14) 1.1228(8) 0.29(2) Uani 1 1 d D U . . .
H39A_13 H 0.668735 0.568360 1.136072 0.440 Uiso 1 1 calc DR U . . .
H39B_13 H 0.633626 0.602715 1.127062 0.440 Uiso 1 1 calc R U . . .
H39C_13 H 0.612438 0.563736 1.138084 0.440 Uiso 1 1 calc R U . . .
O1_14 O 0.5708(3) 0.6264(3) 0.7618(3) 0.0766(19) Uani 1 1 d . U . . .
C2_14 C 0.5943(5) 0.6394(4) 0.7959(5) 0.077(3) Uani 1 1 d . U . . .
N3_14 N 0.6156(4) 0.6164(4) 0.8327(4) 0.081(3) Uani 1 1 d . U . . .
H3_14 H 0.611125 0.592769 0.829297 0.097 Uiso 1 1 calc R U . . .
C4_14 C 0.6418(6) 0.6278(5) 0.8719(6) 0.095(4) Uani 1 1 d . U . . .
N5_14 N 0.6514(4) 0.6628(4) 0.8814(5) 0.096(3) Uani 1 1 d . U . . .
C6_14 C 0.6310(5) 0.6856(5) 0.8474(5) 0.089(3) Uani 1 1 d D U . . .
C7_14 C 0.6033(4) 0.6766(4) 0.8071(5) 0.080(3) Uani 1 1 d . U . . .
N8_14 N 0.5882(4) 0.7073(3) 0.7810(5) 0.081(3) Uani 1 1 d D U . . .
C9_14 C 0.6066(5) 0.7353(4) 0.8070(5) 0.083(3) Uani 1 1 d D U . . .
N10_14 N 0.6325(4) 0.7234(4) 0.8485(4) 0.090(3) Uani 1 1 d D U . . .
N11_14 N 0.6588(5) 0.6021(5) 0.9023(5) 0.110(4) Uani 1 1 d . U . . .
H11A_14 H 0.676278 0.608261 0.928456 0.133 Uiso 1 1 calc R U . . .
H11B_14 H 0.652497 0.578957 0.896177 0.133 Uiso 1 1 calc R U . . .
C12_14 C 0.5969(5) 0.7733(3) 0.7944(5) 0.093(3) Uani 1 1 d D U . . .
C13_14 C 0.5497(5) 0.7838(4) 0.7799(5) 0.092(3) Uani 1 1 d D U . . .
H13_14 H 0.525158 0.765831 0.776333 0.110 Uiso 1 1 calc R U . . .
C14_14 C 0.5376(5) 0.8195(4) 0.7706(5) 0.098(3) Uani 1 1 d D U . . .
C15_14 C 0.5744(7) 0.8455(4) 0.7731(7) 0.117(5) Uani 1 1 d D U . . .
H15_14 H 0.566971 0.870184 0.765437 0.140 Uiso 1 1 calc R U . . .
C16_14 C 0.6203(7) 0.8352(4) 0.7863(6) 0.120(5) Uani 1 1 d D U . . .
H16_14 H 0.644797 0.853202 0.787647 0.144 Uiso 1 1 calc R U . . .
C17_14 C 0.6340(6) 0.7988(4) 0.7983(6) 0.109(4) Uani 1 1 d D U . . .
H17_14 H 0.666468 0.792190 0.808277 0.130 Uiso 1 1 calc R U . . .
C18_14 C 0.6568(5) 0.7466(5) 0.8852(5) 0.113(4) Uani 1 1 d D U . . .
H18_14 H 0.641439 0.771175 0.882262 0.135 Uiso 1 1 calc R U . . .
O19_14 O 0.7056(4) 0.7506(5) 0.8802(5) 0.150(5) Uani 1 1 d D U . . .
C20_14 C 0.7346(6) 0.7321(6) 0.9191(6) 0.153(6) Uani 1 1 d D U . . .
H20_14 H 0.759822 0.749606 0.933002 0.183 Uiso 1 1 calc R U . . .
C21_14 C 0.7033(6) 0.7226(7) 0.9561(6) 0.153(6) Uani 1 1 d D U . . .
H21_14 H 0.705670 0.696052 0.963773 0.184 Uiso 1 1 calc R U . . .
C22_14 C 0.6531(6) 0.7321(6) 0.9335(5) 0.126(5) Uani 1 1 d D U . . .
H22_14 H 0.632343 0.709898 0.931298 0.151 Uiso 1 1 calc R U . . .
O23_14 O 0.6348(6) 0.7583(6) 0.9613(6) 0.170(6) Uani 1 1 d D U . . .
C24_14 C 0.6739(9) 0.7710(7) 0.9949(8) 0.200(9) Uani 1 1 d D U . . .
O25_14 O 0.7109(7) 0.7443(7) 0.9973(6) 0.197(7) Uani 1 1 d D U . . .
C26_14 C 0.6946(15) 0.8061(9) 0.9795(14) 0.306(19) Uani 1 1 d D U . . .
H26A_14 H 0.670013 0.825210 0.977450 0.459 Uiso 1 1 calc R U . . .
H26B_14 H 0.722238 0.813327 1.001830 0.459 Uiso 1 1 calc R U . . .
H26C_14 H 0.704876 0.802586 0.949253 0.459 Uiso 1 1 calc DR U . . .
C27_14 C 0.6555(15) 0.7746(13) 1.0411(9) 0.261(18) Uani 1 1 d D U . . .
H27A_14 H 0.630101 0.793087 1.038741 0.391 Uiso 1 1 calc R U . . .
H27B_14 H 0.642548 0.751164 1.049556 0.391 Uiso 1 1 calc R U . . .
H27C_14 H 0.681966 0.781915 1.064704 0.391 Uiso 1 1 calc R U . . .
C28_14 C 0.7599(8) 0.6994(7) 0.9023(10) 0.188(8) Uani 1 1 d D U . . .
H28A_14 H 0.776177 0.685468 0.928952 0.226 Uiso 1 1 calc R U . . .
H28B_14 H 0.736233 0.683210 0.884229 0.226 Uiso 1 1 calc R U . . .
O29_14 O 0.7936(6) 0.7112(8) 0.8751(7) 0.247(10) Uani 1 1 d D U . . .
Si30_14 Si 0.7969(5) 0.6967(6) 0.8220(5) 0.306(9) Uani 1 1 d D U . . .
C31_14 C 0.8243(16) 0.7355(10) 0.7902(15) 0.36(2) Uani 1 1 d D U . . .
H31A_14 H 0.826753 0.727804 0.758580 0.545 Uiso 1 1 calc R U . . .
H31B_14 H 0.803670 0.757047 0.789499 0.545 Uiso 1 1 calc R U . . .
H31C_14 H 0.856334 0.741293 0.806191 0.545 Uiso 1 1 calc R U . . .
C32_14 C 0.7362(8) 0.6815(12) 0.7932(10) 0.32(2) Uani 1 1 d D U . . .
H32A_14 H 0.738690 0.673044 0.761984 0.484 Uiso 1 1 calc R U . . .
H32B_14 H 0.724473 0.661619 0.810966 0.484 Uiso 1 1 calc R U . . .
H32C_14 H 0.713614 0.702000 0.791739 0.484 Uiso 1 1 calc R U . . .
C33_14 C 0.8413(13) 0.6582(10) 0.8289(13) 0.369(18) Uani 1 1 d D U . . .
C34_14 C 0.8901(11) 0.6698(15) 0.8557(16) 0.47(3) Uani 1 1 d D U . . .
H34A_14 H 0.885363 0.679069 0.886080 0.700 Uiso 1 1 calc R U . . .
H34B_14 H 0.911748 0.648742 0.859471 0.700 Uiso 1 1 calc R U . . .
H34C_14 H 0.904313 0.688949 0.838621 0.700 Uiso 1 1 calc R U . . .
C35_14 C 0.8208(19) 0.6271(8) 0.8563(14) 0.45(3) Uani 1 1 d D U . . .
H35A_14 H 0.816591 0.635889 0.887007 0.682 Uiso 1 1 calc R U . . .
H35B_14 H 0.789719 0.619221 0.839905 0.682 Uiso 1 1 calc R U . . .
H35C_14 H 0.843224 0.606487 0.859216 0.682 Uiso 1 1 calc DR U . . .
C36_14 C 0.8474(14) 0.6438(12) 0.7820(15) 0.45(3) Uani 1 1 d D U . . .
H36A_14 H 0.815967 0.636677 0.765621 0.679 Uiso 1 1 calc R U . . .
H36B_14 H 0.861330 0.662852 0.764520 0.679 Uiso 1 1 calc R U . . .
H36C_14 H 0.868765 0.622645 0.785370 0.679 Uiso 1 1 calc R U . . .
C37_14 C 0.4853(6) 0.8282(4) 0.7605(6) 0.114(5) Uani 1 1 d D U . . .
O38_14 O 0.4549(5) 0.8050(3) 0.7567(4) 0.109(3) Uani 1 1 d D U . . .
C39_14 C 0.4708(9) 0.8678(4) 0.7564(9) 0.138(7) Uani 1 1 d D U . . .
H39A_14 H 0.499598 0.883158 0.760408 0.206 Uiso 1 1 calc R U . . .
H39B_14 H 0.452422 0.872249 0.726003 0.206 Uiso 1 1 calc R U . . .
H39C_14 H 0.450826 0.873781 0.780291 0.206 Uiso 1 1 calc R U . . .
O1_15 O 0.5145(3) 0.5914(2) 0.6658(3) 0.0701(18) Uani 1 1 d . U . . .
C2_15 C 0.5107(4) 0.6229(4) 0.6477(5) 0.067(2) Uani 1 1 d . U . . .
N3_15 N 0.5312(3) 0.6523(3) 0.6709(4) 0.066(2) Uani 1 1 d . U . . .
H3_15 H 0.546418 0.648634 0.698863 0.079 Uiso 1 1 calc R U . . .
C4_15 C 0.5301(4) 0.6871(4) 0.6544(5) 0.069(2) Uani 1 1 d . U . . .
N5_15 N 0.5112(3) 0.6962(3) 0.6121(4) 0.066(2) Uani 1 1 d . U . . .
C6_15 C 0.4905(4) 0.6663(4) 0.5887(5) 0.067(2) Uani 1 1 d D U . . .
C7_15 C 0.4887(4) 0.6319(3) 0.6030(5) 0.068(2) Uani 1 1 d . U . . .
N8_15 N 0.4639(4) 0.6096(3) 0.5698(4) 0.071(2) Uani 1 1 d D U . . .
C9_15 C 0.4505(4) 0.6318(4) 0.5348(4) 0.072(2) Uani 1 1 d D U . . .
N10_15 N 0.4660(3) 0.6672(3) 0.5446(4) 0.071(2) Uani 1 1 d D U . . .
N11_15 N 0.5494(4) 0.7133(3) 0.6827(4) 0.077(3) Uani 1 1 d . U . . .
H11A_15 H 0.549299 0.735976 0.673118 0.093 Uiso 1 1 calc R U . . .
H11B_15 H 0.562188 0.707810 0.711011 0.093 Uiso 1 1 calc R U . . .
C12_15 C 0.4191(4) 0.6199(3) 0.4925(4) 0.081(3) Uani 1 1 d D U . . .
C13_15 C 0.3788(5) 0.6000(4) 0.4968(5) 0.086(3) Uani 1 1 d D U . . .
H13_15 H 0.372471 0.593620 0.526707 0.103 Uiso 1 1 calc R U . . .
C14_15 C 0.3466(5) 0.5888(4) 0.4585(5) 0.102(4) Uani 1 1 d D U . . .
C15_15 C 0.3592(7) 0.5978(6) 0.4150(5) 0.124(6) Uani 1 1 d D U . . .
H15_15 H 0.338794 0.590153 0.388157 0.149 Uiso 1 1 calc DR U . . .
C16_15 C 0.3997(6) 0.6172(6) 0.4101(5) 0.115(5) Uani 1 1 d D U . . .
H16_15 H 0.406697 0.622784 0.380100 0.138 Uiso 1 1 calc R U . . .
C17_15 C 0.4309(6) 0.6287(5) 0.4484(5) 0.098(4) Uani 1 1 d D U . . .
H17_15 H 0.459187 0.642096 0.445137 0.118 Uiso 1 1 calc R U . . .
C18_15 C 0.4553(5) 0.6986(3) 0.5141(5) 0.081(3) Uani 1 1 d D U . . .
H18_15 H 0.424532 0.693382 0.493597 0.098 Uiso 1 1 calc R U . . .
O19_15 O 0.4914(4) 0.7036(3) 0.4855(4) 0.104(3) Uani 1 1 d D U . . .
C20_15 C 0.5204(5) 0.7343(4) 0.5005(6) 0.112(4) Uani 1 1 d D U . . .
H20_15 H 0.524045 0.749607 0.473007 0.134 Uiso 1 1 calc R U . . .
C21_15 C 0.4936(5) 0.7570(3) 0.5337(6) 0.096(3) Uani 1 1 d D U . . .
H21_15 H 0.514164 0.760253 0.564123 0.116 Uiso 1 1 calc R U . . .
C22_15 C 0.4487(4) 0.7349(3) 0.5391(5) 0.080(3) Uani 1 1 d D U . . .
H22_15 H 0.446359 0.730489 0.572406 0.096 Uiso 1 1 calc R U . . .
O23_15 O 0.4096(3) 0.7550(3) 0.5185(4) 0.092(3) Uani 1 1 d D U . . .
C24_15 C 0.4269(5) 0.7849(4) 0.4935(6) 0.105(4) Uani 1 1 d D U . . .
O25_15 O 0.4749(4) 0.7910(3) 0.5162(5) 0.110(3) Uani 1 1 d D U . . .
C26_15 C 0.4293(9) 0.7748(7) 0.4447(6) 0.152(7) Uani 1 1 d D U . . .
H26A_15 H 0.396709 0.770634 0.428781 0.228 Uiso 1 1 calc R U . . .
H26B_15 H 0.444323 0.794661 0.429482 0.228 Uiso 1 1 calc R U . . .
H26C_15 H 0.448377 0.752590 0.443767 0.228 Uiso 1 1 calc R U . . .
C27_15 C 0.3964(7) 0.8180(5) 0.5006(8) 0.129(6) Uani 1 1 d D U . . .
H27A_15 H 0.363539 0.814084 0.485130 0.194 Uiso 1 1 calc R U . . .
H27B_15 H 0.395878 0.821725 0.533566 0.194 Uiso 1 1 calc R U . . .
H27C_15 H 0.410022 0.839574 0.487536 0.194 Uiso 1 1 calc R U . . .
C28_15 C 0.5700(5) 0.7231(5) 0.5232(7) 0.141(5) Uani 1 1 d D U . . .
H28A_15 H 0.588610 0.744738 0.535400 0.169 Uiso 1 1 calc R U . . .
H28B_15 H 0.567540 0.706109 0.549004 0.169 Uiso 1 1 calc R U . . .
O29_15 O 0.5929(6) 0.7055(4) 0.4880(6) 0.192(7) Uani 1 1 d D U . . .
Si30_15 Si 0.6242(3) 0.6677(2) 0.4949(4) 0.199(4) Uani 1 1 d D U . . .
C31_15 C 0.5890(10) 0.6354(6) 0.5296(10) 0.211(13) Uani 1 1 d D U . . .
H31A_15 H 0.606274 0.612268 0.534711 0.317 Uiso 1 1 calc R U . . .
H31B_15 H 0.585708 0.646576 0.559371 0.317 Uiso 1 1 calc R U . . .
H31C_15 H 0.556993 0.630963 0.512470 0.317 Uiso 1 1 calc R U . . .
C32_15 C 0.6857(7) 0.6732(9) 0.5256(11) 0.264(15) Uani 1 1 d D U . . .
H32A_15 H 0.701837 0.649428 0.528241 0.397 Uiso 1 1 calc R U . . .
H32B_15 H 0.703720 0.689955 0.508489 0.397 Uiso 1 1 calc R U . . .
H32C_15 H 0.684223 0.682971 0.556447 0.397 Uiso 1 1 calc R U . . .
C33_15 C 0.6211(12) 0.6465(8) 0.4363(9) 0.287(13) Uani 1 1 d D U . . .
C34_15 C 0.5682(13) 0.6423(11) 0.4119(10) 0.36(2) Uani 1 1 d D U . . .
H34A_15 H 0.550443 0.626165 0.430154 0.541 Uiso 1 1 calc R U . . .
H34B_15 H 0.552686 0.666216 0.409032 0.541 Uiso 1 1 calc R U . . .
H34C_15 H 0.568328 0.631767 0.381180 0.541 Uiso 1 1 calc R U . . .
C35_15 C 0.6485(14) 0.6713(8) 0.4081(10) 0.38(3) Uani 1 1 d D U . . .
H35A_15 H 0.632406 0.695016 0.404382 0.576 Uiso 1 1 calc DR U . . .
H35B_15 H 0.681357 0.674568 0.423825 0.576 Uiso 1 1 calc R U . . .
H35C_15 H 0.649512 0.660436 0.377699 0.576 Uiso 1 1 calc R U . . .
C36_15 C 0.6492(15) 0.6098(9) 0.4402(13) 0.39(3) Uani 1 1 d D U . . .
H36A_15 H 0.633010 0.592481 0.458292 0.588 Uiso 1 1 calc R U . . .
H36B_15 H 0.650185 0.599884 0.409363 0.588 Uiso 1 1 calc R U . . .
H36C_15 H 0.682030 0.614015 0.455488 0.588 Uiso 1 1 calc R U . . .
C37_15 C 0.2992(6) 0.5716(5) 0.4653(6) 0.131(6) Uani 1 1 d D U . . .
O38_15 O 0.2910(4) 0.5650(4) 0.5045(4) 0.110(3) Uani 1 1 d D U . . .
C39_15 C 0.2607(7) 0.5626(8) 0.4259(6) 0.153(9) Uani 1 1 d D U . . .
H39A_15 H 0.271852 0.569182 0.396761 0.230 Uiso 1 1 calc DR U . . .
H39B_15 H 0.253770 0.536448 0.426013 0.230 Uiso 1 1 calc R U . . .
H39C_15 H 0.231511 0.576337 0.429185 0.230 Uiso 1 1 calc R U . . .
O1_16 O 0.5322(3) 0.5105(3) 0.7057(3) 0.082(2) Uani 1 1 d . U . . .
C2_16 C 0.5185(5) 0.4971(4) 0.6666(5) 0.072(3) Uani 1 1 d . U . . .
N3_16 N 0.5035(4) 0.5187(3) 0.6296(4) 0.072(2) Uani 1 1 d . U . . .
H3_16 H 0.503392 0.542392 0.633885 0.086 Uiso 1 1 calc R U . . .
C4_16 C 0.4886(5) 0.5060(4) 0.5868(5) 0.074(3) Uani 1 1 d . U . . .
N5_16 N 0.4896(4) 0.4727(3) 0.5743(4) 0.081(3) Uani 1 1 d . U . . .
C6_16 C 0.5052(5) 0.4500(4) 0.6108(5) 0.075(3) Uani 1 1 d D U . . .
C7_16 C 0.5180(5) 0.4609(4) 0.6549(5) 0.072(3) Uani 1 1 d . U . . .
N8_16 N 0.5301(4) 0.4297(3) 0.6821(4) 0.079(3) Uani 1 1 d D U . . .
C9_16 C 0.5260(5) 0.4023(4) 0.6539(5) 0.087(3) Uani 1 1 d D U . . .
N10_16 N 0.5095(4) 0.4133(3) 0.6087(4) 0.080(2) Uani 1 1 d D U . . .
N11_16 N 0.4736(5) 0.5317(4) 0.5535(5) 0.096(3) Uani 1 1 d . U . . .
H11A_16 H 0.465091 0.524870 0.524718 0.115 Uiso 1 1 calc R U . . .
H11B_16 H 0.472563 0.554829 0.560987 0.115 Uiso 1 1 calc R U . . .
C12_16 C 0.5319(6) 0.3644(3) 0.6707(5) 0.099(4) Uani 1 1 d D U . . .
C13_16 C 0.5043(6) 0.3534(4) 0.7041(6) 0.116(5) Uani 1 1 d D U . . .
H13_16 H 0.483225 0.370388 0.715256 0.140 Uiso 1 1 calc R U . . .
C14_16 C 0.5070(8) 0.3184(5) 0.7212(7) 0.140(6) Uani 1 1 d D U . . .
C15_16 C 0.5408(9) 0.2957(6) 0.7061(8) 0.157(8) Uani 1 1 d D U . . .
H15_16 H 0.545330 0.272066 0.719103 0.188 Uiso 1 1 calc R U . . .
C16_16 C 0.5678(9) 0.3061(5) 0.6735(8) 0.150(7) Uani 1 1 d D U . . .
H16_16 H 0.590655 0.289719 0.663874 0.180 Uiso 1 1 calc R U . . .
C17_16 C 0.5622(7) 0.3407(4) 0.6540(6) 0.124(5) Uani 1 1 d D U . . .
H17_16 H 0.579148 0.347598 0.629476 0.148 Uiso 1 1 calc R U . . .
C18_16 C 0.5009(5) 0.3899(4) 0.5692(4) 0.086(3) Uani 1 1 d D U . . .
H18_16 H 0.500903 0.364038 0.579726 0.103 Uiso 1 1 calc R U . . .
O19_16 O 0.5382(4) 0.3947(4) 0.5421(4) 0.112(3) Uani 1 1 d D U . . .
C20_16 C 0.5171(7) 0.3998(6) 0.4943(5) 0.132(5) Uani 1 1 d D U . . .
H20_16 H 0.519747 0.377253 0.475715 0.159 Uiso 1 1 calc R U . . .
C21_16 C 0.4650(6) 0.4116(5) 0.4930(5) 0.124(4) Uani 1 1 d D U . . .
H21_16 H 0.460927 0.438548 0.490001 0.148 Uiso 1 1 calc R U . . .
C22_16 C 0.4541(5) 0.3977(4) 0.5383(5) 0.100(3) Uani 1 1 d D U . . .
H22_16 H 0.431506 0.413498 0.552813 0.120 Uiso 1 1 calc R U . . .
O23_16 O 0.4342(4) 0.3630(3) 0.5232(5) 0.121(3) Uani 1 1 d D U . . .
C24_16 C 0.4097(6) 0.3660(4) 0.4782(7) 0.144(5) Uani 1 1 d D U . . .
O25_16 O 0.4365(6) 0.3924(4) 0.4573(5) 0.160(5) Uani 1 1 d D U . . .
C26_16 C 0.4136(9) 0.3297(5) 0.4545(8) 0.147(8) Uani 1 1 d D U . . .
H26A_16 H 0.396817 0.330994 0.422887 0.220 Uiso 1 1 calc R U . . .
H26B_16 H 0.447577 0.323882 0.453772 0.220 Uiso 1 1 calc R U . . .
H26C_16 H 0.399043 0.310604 0.471359 0.220 Uiso 1 1 calc R U . . .
C27_16 C 0.3584(7) 0.3780(7) 0.4800(13) 0.222(13) Uani 1 1 d D U . . .
H27A_16 H 0.341291 0.380096 0.448610 0.333 Uiso 1 1 calc R U . . .
H27B_16 H 0.342222 0.359967 0.497118 0.333 Uiso 1 1 calc R U . . .
H27C_16 H 0.358426 0.401676 0.495440 0.333 Uiso 1 1 calc R U . . .
C28_16 C 0.5356(8) 0.4330(9) 0.4714(14) 0.210(11) Uani 1 1 d D U . . .
H28A_16 H 0.518703 0.435969 0.439724 0.252 Uiso 1 1 calc R U . . .
H28B_16 H 0.531169 0.455306 0.489242 0.252 Uiso 1 1 calc R U . . .
O29_16 O 0.5828(7) 0.4262(9) 0.4710(10) 0.303(12) Uani 1 1 d D U . . .
Si30_16 Si 0.6284(6) 0.4536(8) 0.4744(10) 0.405(13) Uani 1 1 d D U . . .
C31_16 C 0.608(2) 0.4994(11) 0.4473(17) 0.49(3) Uani 1 1 d D U . . .
H31A_16 H 0.636075 0.515864 0.449420 0.729 Uiso 1 1 calc R U . . .
H31B_16 H 0.595289 0.495725 0.414882 0.729 Uiso 1 1 calc R U . . .
H31C_16 H 0.583699 0.509980 0.463695 0.729 Uiso 1 1 calc R U . . .
C32_16 C 0.6746(11) 0.4348(15) 0.4401(15) 0.45(3) Uani 1 1 d D U . . .
H32A_16 H 0.702052 0.451439 0.442203 0.675 Uiso 1 1 calc R U . . .
H32B_16 H 0.685370 0.410915 0.452348 0.675 Uiso 1 1 calc R U . . .
H32C_16 H 0.660281 0.432251 0.407783 0.675 Uiso 1 1 calc R U . . .
C33_16 C 0.6541(15) 0.4600(13) 0.5359(12) 0.44(2) Uani 1 1 d D U . . .
C34_16 C 0.615(2) 0.4757(16) 0.5621(13) 0.47(3) Uani 1 1 d D U . . .
H34A_16 H 0.587759 0.458948 0.559599 0.704 Uiso 1 1 calc R U . . .
H34B_16 H 0.628345 0.478823 0.594642 0.704 Uiso 1 1 calc R U . . .
H34C_16 H 0.604528 0.499346 0.548943 0.704 Uiso 1 1 calc R U . . .
C35_16 C 0.6697(17) 0.4225(15) 0.5566(14) 0.44(3) Uani 1 1 d D U . . .
H35A_16 H 0.694579 0.412161 0.540133 0.654 Uiso 1 1 calc R U . . .
H35B_16 H 0.682572 0.425395 0.589239 0.654 Uiso 1 1 calc R U . . .
H35C_16 H 0.641924 0.406101 0.553665 0.654 Uiso 1 1 calc R U . . .
C36_16 C 0.6973(16) 0.4860(14) 0.5396(16) 0.48(3) Uani 1 1 d D U . . .
H36A_16 H 0.721985 0.475813 0.522717 0.715 Uiso 1 1 calc R U . . .
H36B_16 H 0.686900 0.509709 0.526318 0.715 Uiso 1 1 calc R U . . .
H36C_16 H 0.710717 0.489185 0.572017 0.715 Uiso 1 1 calc R U . . .
C37_16 C 0.4734(9) 0.3082(6) 0.7547(8) 0.179(10) Uani 1 1 d D U . . .
O38_16 O 0.4510(7) 0.3314(5) 0.7742(6) 0.157(6) Uani 1 1 d D U . . .
C39_16 C 0.4632(19) 0.2690(6) 0.7614(18) 0.29(2) Uani 1 1 d D U . . .
H39A_16 H 0.483479 0.254205 0.744015 0.429 Uiso 1 1 calc R U . . .
H39B_16 H 0.470259 0.262998 0.794183 0.429 Uiso 1 1 calc R U . . .
H39C_16 H 0.429321 0.264044 0.750382 0.429 Uiso 1 1 calc R U . . .
O41_21 O 1.1707(16) 0.9744(15) 0.7057(16) 0.51(3) Uani 1 1 d D U . . .
C42_21 C 1.1313(15) 0.9879(10) 0.6882(11) 0.388(18) Uani 1 1 d D U . . .
C43_21 C 1.0879(14) 0.9703(8) 0.6669(11) 0.327(14) Uani 1 1 d D U . . .
C44_21 C 1.0441(15) 0.9854(10) 0.6512(17) 0.349(16) Uani 1 1 d D U . . .
C45_21 C 1.0426(16) 1.0229(11) 0.650(2) 0.419(18) Uani 1 1 d D U . . .
C46_21 C 1.0821(17) 1.0432(11) 0.670(2) 0.43(2) Uani 1 1 d D U . . .
C47_21 C 1.1246(15) 1.0274(10) 0.688(2) 0.420(19) Uani 1 1 d D U . . .
N48_21 N 1.1672(16) 1.0492(11) 0.7061(16) 0.48(2) Uani 1 1 d D U . . .
O49_21 O 1.205(2) 1.046(2) 0.689(3) 0.57(4) Uani 1 1 d D U . . .
O50_21 O 1.166(3) 1.071(2) 0.738(3) 0.61(4) Uani 1 1 d D U . . .
N51_21 N 1.0850(15) 0.9311(9) 0.6627(10) 0.340(16) Uani 1 1 d D U . . .
O52_21 O 1.1222(18) 0.9127(14) 0.673(2) 0.50(3) Uani 1 1 d D U . . .
O53_21 O 1.0480(16) 0.9148(8) 0.6468(10) 0.327(18) Uani 1 1 d D U . . .
N54_21 N 0.9965(16) 1.0363(12) 0.6280(14) 0.48(2) Uani 1 1 d D U . . .
O55_21 O 0.962(2) 1.0149(17) 0.623(3) 0.53(3) Uani 1 1 d D U . . .
O56_21 O 0.994(3) 1.0683(14) 0.616(3) 0.57(4) Uani 1 1 d D U . . .
N41_31 N 1.1914(7) 0.7510(5) 0.9909(6) 0.134(6) Uani 1 1 d D U . . .
C42_31 C 1.2155(9) 0.7651(6) 1.0197(7) 0.133(7) Uani 1 1 d D U . . .
C43_31 C 1.2409(15) 0.7854(11) 1.0585(12) 0.219(16) Uani 1 1 d D U . . .
N3_32 N 0.9062(18) 0.9196(8) 0.7660(8) 0.26(2) Uani 1 1 d . U . . .
N41_33^a N 1.0844(13) 0.6966(10) 0.5537(12) 0.146(11) Uiso 0.574(12) 1 d D U P
A 1
C42_33^a C 1.0730(19) 0.7143(13) 0.5208(16) 0.162(16) Uiso 0.574(12) 1 d D U P
A 1
C43_33^a C 1.0638(18) 0.7455(13) 0.4909(16) 0.158(15) Uiso 0.574(12) 1 d D U P
A 1
N41_34 N 1.146(3) 0.694(2) 0.437(2) 0.33(4) Uiso 0.81(5) 1 d D U P . .
C42_34 C 1.151(4) 0.676(3) 0.406(3) 0.40(5) Uiso 0.81(5) 1 d D U P . .
C43_34 C 1.171(3) 0.647(2) 0.380(3) 0.30(4) Uiso 0.81(5) 1 d D U P . .
N41_35 N 0.9367(19) 0.8326(16) 0.3313(19) 0.185(18) Uiso 0.5 1 d D U P . .
C42_35 C 0.909(2) 0.822(3) 0.300(2) 0.22(3) Uiso 0.5 1 d D U P . .
C43_35 C 0.8612(19) 0.8105(18) 0.280(2) 0.169(19) Uiso 0.5 1 d D U P . .
N41_36 N 1.017(2) 1.1694(18) 0.607(2) 0.24(3) Uiso 0.65(5) 1 d D U P . .
C42_36 C 0.991(2) 1.1572(18) 0.576(2) 0.20(2) Uiso 0.65(5) 1 d D U P . .
C43_36 C 0.960(2) 1.1444(18) 0.536(2) 0.21(2) Uiso 0.65(5) 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1_7 2.678(8) . ?
Ba1 O1_4 2.705(9) . ?
Ba1 O1_8 2.713(9) . ?
Ba1 O1_6 2.723(8) . ?
Ba1 O1_1 2.724(9) . ?
Ba1 O1_5 2.724(8) . ?
Ba1 O1_3 2.741(8) . ?
Ba1 O1_2 2.751(8) . ?
Ba2 O1_11 2.664(9) . ?
Ba2 O1_15 2.704(8) . ?
Ba2 O1_16 2.706(9) . ?
Ba2 O1_10 2.725(9) . ?
Ba2 O1_13 2.726(9) . ?
Ba2 O1_12 2.734(9) . ?
Ba2 O1_9 2.740(8) . ?
Ba2 O1_14 2.741(9) . ?
O1_1 C2_1 1.282(16) . ?
C2_1 C7_1 1.35(2) . ?
C2_1 N3_1 1.384(18) . ?
N3_1 C4_1 1.366(18) . ?
N3_1 H3_1 0.8800 . ?
C4_1 N11_1 1.320(19) . ?
C4_1 N5_1 1.338(19) . ?
N5_1 C6_1 1.35(2) . ?
C6_1 N10_1 1.38(2) . ?
C6_1 C7_1 1.40(2) . ?
C7_1 N8_1 1.41(2) . ?
N8_1 C9_1 1.286(19) . ?
C9_1 N10_1 1.39(2) . ?
C9_1 C12_1 1.490(17) . ?
N10_1 C18_1 1.477(15) . ?
N11_1 H11A_1 0.8800 . ?
N11_1 H11B_1 0.8800 . ?
C12_1 C13_1 1.379(18) . ?
C12_1 C17_1 1.380(18) . ?
C13_1 C14_1 1.379(18) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.392(19) . ?
C14_1 C37_1 1.485(19) . ?
C15_1 C16_1 1.38(2) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.385(19) . ?
C16_1 H16_1 0.9500 . ?
C17_1 H17_1 0.9500 . ?
C18_1 O19_1 1.394(16) . ?
C18_1 C22_1 1.530(18) . ?
C18_1 H18_1 1.0000 . ?
O19_1 C20_1 1.411(17) . ?
C20_1 C28_1 1.487(19) . ?
C20_1 C21_1 1.547(19) . ?
C20_1 H20_1 1.0000 . ?
C21_1 O25_1 1.380(18) . ?
C21_1 C22_1 1.529(19) . ?
C21_1 H21_1 1.0000 . ?
C22_1 O23_1 1.414(16) . ?
C22_1 H22_1 1.0000 . ?
O23_1 C24_1 1.46(2) . ?
C24_1 C26_1 1.45(2) . ?
C24_1 O25_1 1.48(2) . ?
C24_1 C27_1 1.49(2) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 O29_1 1.402(18) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
O29_1 Si30_1 1.680(13) . ?
Si30_1 C31_1 1.849(16) . ?
Si30_1 C32_1 1.872(19) . ?
Si30_1 C33_1 1.876(18) . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 C35_1 1.53(2) . ?
C33_1 C36_1 1.54(2) . ?
C33_1 C34_1 1.54(2) . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
C37_1 O38_1 1.24(2) . ?
C37_1 C39_1 1.48(2) . ?
C39_1 H39A_1 0.9800 . ?
C39_1 H39B_1 0.9800 . ?
C39_1 H39C_1 0.9800 . ?
O1_2 C2_2 1.228(16) . ?
C2_2 N3_2 1.399(18) . ?
C2_2 C7_2 1.408(18) . ?
N3_2 C4_2 1.396(18) . ?
N3_2 H3_2 0.8800 . ?
C4_2 N11_2 1.304(18) . ?
C4_2 N5_2 1.349(17) . ?
N5_2 C6_2 1.322(18) . ?
C6_2 C7_2 1.36(2) . ?
C6_2 N10_2 1.396(17) . ?
C7_2 N8_2 1.397(17) . ?
N8_2 C9_2 1.309(18) . ?
C9_2 N10_2 1.400(19) . ?
C9_2 C12_2 1.504(15) . ?
N10_2 C18_2 1.443(14) . ?
N11_2 H11A_2 0.8800 . ?
N11_2 H11B_2 0.8800 . ?
C12_2 C13_2 1.350(16) . ?
C12_2 C17_2 1.392(16) . ?
C13_2 C14_2 1.416(15) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.373(17) . ?
C14_2 C37_2 1.497(17) . ?
C15_2 C16_2 1.391(18) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.384(17) . ?
C16_2 H16_2 0.9500 . ?
C17_2 H17_2 0.9500 . ?
C18_2 O19_2 1.410(13) . ?
C18_2 C22_2 1.535(15) . ?
C18_2 H18_2 1.0000 . ?
O19_2 C20_2 1.459(16) . ?
C20_2 C28_2 1.514(17) . ?
C20_2 C21_2 1.532(16) . ?
C20_2 H20_2 1.0000 . ?
C21_2 O25_2 1.399(15) . ?
C21_2 C22_2 1.533(16) . ?
C21_2 H21_2 1.0000 . ?
C22_2 O23_2 1.415(13) . ?
C22_2 H22_2 1.0000 . ?
O23_2 C24_2 1.425(15) . ?
C24_2 O25_2 1.419(16) . ?
C24_2 C27_2 1.511(17) . ?
C24_2 C26_2 1.531(17) . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 O29_2 1.379(17) . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
O29_2 Si30_2 1.611(11) . ?
Si30_2 C31_2 1.848(17) . ?
Si30_2 C33_2 1.867(18) . ?
Si30_2 C32_2 1.949(17) . ?
C31_2 H31A_2 0.9800 . ?
C31_2 H31B_2 0.9800 . ?
C31_2 H31C_2 0.9800 . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 C35_2 1.53(2) . ?
C33_2 C34_2 1.54(2) . ?
C33_2 C36_2 1.545(19) . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 H35A_2 0.9800 . ?
C35_2 H35B_2 0.9800 . ?
C35_2 H35C_2 0.9800 . ?
C36_2 H36A_2 0.9800 . ?
C36_2 H36B_2 0.9800 . ?
C36_2 H36C_2 0.9800 . ?
C37_2 O38_2 1.207(16) . ?
C37_2 C39_2 1.526(17) . ?
C39_2 H39A_2 0.9800 . ?
C39_2 H39B_2 0.9800 . ?
C39_2 H39C_2 0.9800 . ?
O1_3 C2_3 1.233(15) . ?
C2_3 N3_3 1.390(17) . ?
C2_3 C7_3 1.46(2) . ?
N3_3 C4_3 1.342(17) . ?
N3_3 H3_3 0.8800 . ?
C4_3 N5_3 1.333(19) . ?
C4_3 N11_3 1.339(19) . ?
N5_3 C6_3 1.363(18) . ?
C6_3 C7_3 1.331(18) . ?
C6_3 N10_3 1.368(18) . ?
C7_3 N8_3 1.375(17) . ?
N8_3 C9_3 1.332(16) . ?
C9_3 N10_3 1.405(16) . ?
C9_3 C12_3 1.481(15) . ?
N10_3 C18_3 1.470(14) . ?
N11_3 H11A_3 0.8800 . ?
N11_3 H11B_3 0.8800 . ?
C12_3 C13_3 1.356(16) . ?
C12_3 C17_3 1.397(16) . ?
C13_3 C14_3 1.390(17) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.388(17) . ?
C14_3 C37_3 1.494(17) . ?
C15_3 C16_3 1.346(17) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.400(18) . ?
C16_3 H16_3 0.9500 . ?
C17_3 H17_3 0.9500 . ?
C18_3 O19_3 1.397(13) . ?
C18_3 C22_3 1.546(16) . ?
C18_3 H18_3 1.0000 . ?
O19_3 C20_3 1.460(16) . ?
C20_3 C28_3 1.460(17) . ?
C20_3 C21_3 1.521(18) . ?
C20_3 H20_3 1.0000 . ?
C21_3 O25_3 1.418(16) . ?
C21_3 C22_3 1.525(17) . ?
C21_3 H21_3 1.0000 . ?
C22_3 O23_3 1.439(15) . ?
C22_3 H22_3 1.0000 . ?
O23_3 C24_3 1.429(16) . ?
C24_3 O25_3 1.426(17) . ?
C24_3 C27_3 1.477(19) . ?
C24_3 C26_3 1.507(19) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C28_3 O29_3^a 1.323(18) . ?
C28_3 O29_3^b 1.33(2) . ?
C28_3 H28A_3^a 0.9900 . ?
C28_3 H28B_3^a 0.9900 . ?
C28_3 H28A_3^b 0.9900 . ?
C28_3 H28B_3^b 0.9900 . ?
O29_3^a Si30_3^a 1.598(16) . ?
Si30_3^a C33_3^a 1.879(19) . ?
Si30_3^a C32_3^a 1.886(19) . ?
Si30_3^a C31_3^a 1.91(2) . ?
C31_3^a H31A_3^a 0.9800 . ?
C31_3^a H31B_3^a 0.9800 . ?
C31_3^a H31C_3^a 0.9800 . ?
C32_3^a H32A_3^a 0.9800 . ?
C32_3^a H32B_3^a 0.9800 . ?
C32_3^a H32C_3^a 0.9800 . ?
C33_3^a C34_3^a 1.53(2) . ?
C33_3^a C36_3^a 1.53(2) . ?
C33_3^a C35_3^a 1.54(2) . ?
C34_3^a H34A_3^a 0.9800 . ?
C34_3^a H34B_3^a 0.9800 . ?
C34_3^a H34C_3^a 0.9800 . ?
C35_3^a H35A_3^a 0.9800 . ?
C35_3^a H35B_3^a 0.9800 . ?
C35_3^a H35C_3^a 0.9800 . ?
C36_3^a H36A_3^a 0.9800 . ?
C36_3^a H36B_3^a 0.9800 . ?
C36_3^a H36C_3^a 0.9800 . ?
O29_3^b Si30_3^b 1.627(18) . ?
Si30_3^b C33_3^b 1.87(2) . ?
Si30_3^b C32_3^b 1.87(2) . ?
Si30_3^b C31_3^b 1.91(2) . ?
C31_3^b H31D_3^b 0.9800 . ?
C31_3^b H31E_3^b 0.9800 . ?
C31_3^b H31F_3^b 0.9800 . ?
C32_3^b H32D_3^b 0.9800 . ?
C32_3^b H32E_3^b 0.9800 . ?
C32_3^b H32F_3^b 0.9800 . ?
C33_3^b C35_3^b 1.53(2) . ?
C33_3^b C36_3^b 1.54(2) . ?
C33_3^b C34_3^b 1.55(2) . ?
C34_3^b H34D_3^b 0.9800 . ?
C34_3^b H34E_3^b 0.9800 . ?
C34_3^b H34F_3^b 0.9800 . ?
C35_3^b H35D_3^b 0.9800 . ?
C35_3^b H35E_3^b 0.9800 . ?
C35_3^b H35F_3^b 0.9800 . ?
C36_3^b H36D_3^b 0.9800 . ?
C36_3^b H36E_3^b 0.9800 . ?
C36_3^b H36F_3^b 0.9800 . ?
C37_3 O38_3 1.217(16) . ?
C37_3 C39_3 1.527(19) . ?
C39_3 H39A_3 0.9800 . ?
C39_3 H39B_3 0.9800 . ?
C39_3 H39C_3 0.9800 . ?
O1_4 C2_4 1.274(17) . ?
C2_4 N3_4 1.358(19) . ?
C2_4 C7_4 1.41(2) . ?
N3_4 C4_4 1.335(19) . ?
N3_4 H3_4 0.8800 . ?
C4_4 N5_4 1.33(2) . ?
C4_4 N11_4 1.34(2) . ?
N5_4 C6_4 1.34(2) . ?
C6_4 N10_4 1.370(19) . ?
C6_4 C7_4 1.39(2) . ?
C7_4 N8_4 1.383(19) . ?
N8_4 C9_4 1.313(19) . ?
C9_4 N10_4 1.41(2) . ?
C9_4 C12_4 1.479(17) . ?
N10_4 C18_4 1.467(16) . ?
N11_4 H11A_4 0.8800 . ?
N11_4 H11B_4 0.8800 . ?
C12_4 C13_4 1.322(18) . ?
C12_4 C17_4 1.374(19) . ?
C13_4 C14_4 1.393(19) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.40(2) . ?
C14_4 C37_4 1.52(2) . ?
C15_4 C16_4 1.37(2) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.399(19) . ?
C16_4 H16_4 0.9500 . ?
C17_4 H17_4 0.9500 . ?
C18_4 O19_4 1.418(17) . ?
C18_4 C22_4 1.533(18) . ?
C18_4 H18_4 1.0000 . ?
O19_4 C20_4 1.446(18) . ?
C20_4 C28_4 1.493(19) . ?
C20_4 C21_4 1.533(18) . ?
C20_4 H20_4 1.0000 . ?
C21_4 O25_4 1.403(16) . ?
C21_4 C22_4 1.536(18) . ?
C21_4 H21_4 1.0000 . ?
C22_4 O23_4 1.402(16) . ?
C22_4 H22_4 1.0000 . ?
O23_4 C24_4 1.447(18) . ?
C24_4 O25_4 1.403(18) . ?
C24_4 C27_4 1.506(19) . ?
C24_4 C26_4 1.507(19) . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C27_4 H27A_4 0.9800 . ?
C27_4 H27B_4 0.9800 . ?
C27_4 H27C_4 0.9800 . ?
C28_4 O29_4 1.390(19) . ?
C28_4 H28A_4 0.9900 . ?
C28_4 H28B_4 0.9900 . ?
O29_4 Si30_4 1.610(17) . ?
Si30_4 C33_4 1.842(19) . ?
Si30_4 C32_4 1.851(19) . ?
Si30_4 C31_4 1.95(2) . ?
C31_4 H31A_4 0.9800 . ?
C31_4 H31B_4 0.9800 . ?
C31_4 H31C_4 0.9800 . ?
C32_4 H32A_4 0.9800 . ?
C32_4 H32B_4 0.9800 . ?
C32_4 H32C_4 0.9800 . ?
C33_4 C34_4 1.52(2) . ?
C33_4 C35_4 1.54(2) . ?
C33_4 C36_4 1.55(2) . ?
C34_4 H34A_4 0.9800 . ?
C34_4 H34B_4 0.9800 . ?
C34_4 H34C_4 0.9800 . ?
C35_4 H35A_4 0.9800 . ?
C35_4 H35B_4 0.9800 . ?
C35_4 H35C_4 0.9800 . ?
C36_4 H36A_4 0.9800 . ?
C36_4 H36B_4 0.9800 . ?
C36_4 H36C_4 0.9800 . ?
C37_4 O38_4 1.26(2) . ?
C37_4 C39_4 1.54(2) . ?
C39_4 H39A_4 0.9800 . ?
C39_4 H39B_4 0.9800 . ?
C39_4 H39C_4 0.9800 . ?
O1_5 C2_5 1.196(16) . ?
C2_5 N3_5 1.404(18) . ?
C2_5 C7_5 1.445(19) . ?
N3_5 C4_5 1.35(2) . ?
N3_5 H3_5 0.8800 . ?
C4_5 N5_5 1.33(2) . ?
C4_5 N11_5 1.34(2) . ?
N5_5 C6_5 1.35(2) . ?
C6_5 N10_5 1.363(18) . ?
C6_5 C7_5 1.40(2) . ?
C7_5 N8_5 1.395(18) . ?
N8_5 C9_5 1.317(18) . ?
C9_5 N10_5 1.381(18) . ?
C9_5 C12_5 1.489(16) . ?
N10_5 C18_5 1.459(15) . ?
N11_5 H11A_5 0.8800 . ?
N11_5 H11B_5 0.8800 . ?
C12_5 C13_5 1.349(16) . ?
C12_5 C17_5 1.399(16) . ?
C13_5 C14_5 1.388(16) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.401(17) . ?
C14_5 C37_5 1.507(17) . ?
C15_5 C16_5 1.400(18) . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.381(17) . ?
C16_5 H16_5 0.9500 . ?
C17_5 H17_5 0.9500 . ?
C18_5 O19_5 1.396(18) . ?
C18_5 C22_5 1.539(19) . ?
C18_5 H18_5 1.0000 . ?
O19_5 C20_5 1.487(19) . ?
C20_5 C28_5 1.50(2) . ?
C20_5 C21_5 1.54(2) . ?
C20_5 H20_5 1.0000 . ?
C21_5 O25_5 1.423(19) . ?
C21_5 C22_5 1.49(2) . ?
C21_5 H21_5 1.0000 . ?
C22_5 O23_5 1.423(19) . ?
C22_5 H22_5 1.0000 . ?
O23_5 C24_5 1.42(2) . ?
C24_5 O25_5 1.42(2) . ?
C24_5 C26_5 1.50(2) . ?
C24_5 C27_5 1.51(2) . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C27_5 H27A_5 0.9800 . ?
C27_5 H27B_5 0.9800 . ?
C27_5 H27C_5 0.9800 . ?
C28_5 O29_5^a 1.43(2) . ?
C28_5 O29_5^b 1.43(2) . ?
C28_5 H28A_5^a 0.9900 . ?
C28_5 H28B_5^a 0.9900 . ?
C28_5 H28A_5^b 0.9900 . ?
C28_5 H28B_5^b 0.9900 . ?
Si30_5^a O29_5^a 1.60(2) . ?
Si30_5^a C32_5^a 1.85(2) . ?
Si30_5^a C33_5^a 1.86(2) . ?
Si30_5^a C31_5^a 1.93(2) . ?
C31_5^a H31A_5^a 0.9800 . ?
C31_5^a H31B_5^a 0.9800 . ?
C31_5^a H31C_5^a 0.9800 . ?
C32_5^a H32A_5^a 0.9800 . ?
C32_5^a H32B_5^a 0.9800 . ?
C32_5^a H32C_5^a 0.9800 . ?
C33_5^a C34_5^a 1.52(2) . ?
C33_5^a C35_5^a 1.53(2) . ?
C33_5^a C36_5^a 1.54(2) . ?
C34_5^a H34A_5^a 0.9800 . ?
C34_5^a H34B_5^a 0.9800 . ?
C34_5^a H34C_5^a 0.9800 . ?
C35_5^a H35A_5^a 0.9800 . ?
C35_5^a H35B_5^a 0.9800 . ?
C35_5^a H35C_5^a 0.9800 . ?
C36_5^a H36A_5^a 0.9800 . ?
C36_5^a H36B_5^a 0.9800 . ?
C36_5^a H36C_5^a 0.9800 . ?
Si30_5^b O29_5^b 1.68(2) . ?
Si30_5^b C32_5^b 1.87(2) . ?
Si30_5^b C33_5^b 1.87(2) . ?
Si30_5^b C31_5^b 1.88(2) . ?
C31_5^b H31D_5^b 0.9800 . ?
C31_5^b H31E_5^b 0.9800 . ?
C31_5^b H31F_5^b 0.9800 . ?
C32_5^b H32D_5^b 0.9800 . ?
C32_5^b H32E_5^b 0.9800 . ?
C32_5^b H32F_5^b 0.9800 . ?
C33_5^b C35_5^b 1.54(2) . ?
C33_5^b C34_5^b 1.54(2) . ?
C33_5^b C36_5^b 1.54(2) . ?
C34_5^b H34D_5^b 0.9800 . ?
C34_5^b H34E_5^b 0.9800 . ?
C34_5^b H34F_5^b 0.9800 . ?
C35_5^b H35D_5^b 0.9800 . ?
C35_5^b H35E_5^b 0.9800 . ?
C35_5^b H35F_5^b 0.9800 . ?
C36_5^b H36D_5^b 0.9800 . ?
C36_5^b H36E_5^b 0.9800 . ?
C36_5^b H36F_5^b 0.9800 . ?
C37_5 O38_5 1.215(16) . ?
C37_5 C39_5 1.489(18) . ?
C39_5 H39A_5 0.9800 . ?
C39_5 H39B_5 0.9800 . ?
C39_5 H39C_5 0.9800 . ?
O1_6 C2_6 1.251(15) . ?
C2_6 N3_6 1.393(17) . ?
C2_6 C7_6 1.398(19) . ?
N3_6 C4_6 1.392(17) . ?
N3_6 H3_6 0.8800 . ?
C4_6 N11_6 1.308(18) . ?
C4_6 N5_6 1.317(18) . ?
N5_6 C6_6 1.358(17) . ?
C6_6 N10_6 1.341(17) . ?
C6_6 C7_6 1.410(19) . ?
C7_6 N8_6 1.357(17) . ?
N8_6 C9_6 1.335(17) . ?
C9_6 N10_6 1.400(17) . ?
C9_6 C12_6 1.489(15) . ?
N10_6 C18_6 1.467(14) . ?
N11_6 H11A_6 0.8800 . ?
N11_6 H11B_6 0.8800 . ?
C12_6 C17_6 1.373(15) . ?
C12_6 C13_6 1.386(15) . ?
C13_6 C14_6 1.393(16) . ?
C13_6 H13_6 0.9500 . ?
C14_6 C15_6 1.385(16) . ?
C14_6 C37_6 1.488(17) . ?
C15_6 C16_6 1.395(17) . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.360(16) . ?
C16_6 H16_6 0.9500 . ?
C17_6 H17_6 0.9500 . ?
C18_6 O19_6 1.415(13) . ?
C18_6 C22_6 1.532(16) . ?
C18_6 H18_6 1.0000 . ?
O19_6 C20_6 1.433(15) . ?
C20_6 C28_6 1.508(17) . ?
C20_6 C21_6 1.534(17) . ?
C20_6 H20_6 1.0000 . ?
C21_6 O25_6 1.406(15) . ?
C21_6 C22_6 1.549(16) . ?
C21_6 H21_6 1.0000 . ?
C22_6 O23_6 1.407(14) . ?
C22_6 H22_6 1.0000 . ?
O23_6 C24_6 1.423(15) . ?
C24_6 O25_6 1.436(17) . ?
C24_6 C27_6 1.492(18) . ?
C24_6 C26_6 1.502(19) . ?
C26_6 H26A_6 0.9800 . ?
C26_6 H26B_6 0.9800 . ?
C26_6 H26C_6 0.9800 . ?
C27_6 H27A_6 0.9800 . ?
C27_6 H27B_6 0.9800 . ?
C27_6 H27C_6 0.9800 . ?
C28_6 O29_6 1.401(16) . ?
C28_6 H28A_6 0.9900 . ?
C28_6 H28B_6 0.9900 . ?
O29_6 Si30_6 1.661(13) . ?
Si30_6 C32_6 1.870(16) . ?
Si30_6 C33_6 1.882(18) . ?
Si30_6 C31_6 1.910(17) . ?
C31_6 H31A_6 0.9800 . ?
C31_6 H31B_6 0.9800 . ?
C31_6 H31C_6 0.9800 . ?
C32_6 H32A_6 0.9800 . ?
C32_6 H32B_6 0.9800 . ?
C32_6 H32C_6 0.9800 . ?
C33_6 C34_6 1.52(2) . ?
C33_6 C35_6 1.54(2) . ?
C33_6 C36_6 1.56(2) . ?
C34_6 H34A_6 0.9800 . ?
C34_6 H34B_6 0.9800 . ?
C34_6 H34C_6 0.9800 . ?
C35_6 H35A_6 0.9800 . ?
C35_6 H35B_6 0.9800 . ?
C35_6 H35C_6 0.9800 . ?
C36_6 H36A_6 0.9800 . ?
C36_6 H36B_6 0.9800 . ?
C36_6 H36C_6 0.9800 . ?
C37_6 O38_6 1.213(16) . ?
C37_6 C39_6 1.500(19) . ?
C39_6 H39A_6 0.9800 . ?
C39_6 H39B_6 0.9800 . ?
C39_6 H39C_6 0.9800 . ?
O1_7 C2_7 1.255(16) . ?
C2_7 C7_7 1.403(19) . ?
C2_7 N3_7 1.406(18) . ?
N3_7 C4_7 1.389(18) . ?
N3_7 H3_7 0.8800 . ?
C4_7 N11_7 1.311(19) . ?
C4_7 N5_7 1.350(18) . ?
N5_7 C6_7 1.343(19) . ?
C6_7 C7_7 1.36(2) . ?
C6_7 N10_7 1.404(18) . ?
C7_7 N8_7 1.376(18) . ?
N8_7 C9_7 1.315(17) . ?
C9_7 N10_7 1.378(18) . ?
C9_7 C12_7 1.457(16) . ?
N10_7 C18_7 1.471(14) . ?
N11_7 H11A_7 0.8800 . ?
N11_7 H11B_7 0.8800 . ?
C12_7 C13_7 1.343(18) . ?
C12_7 C17_7 1.392(19) . ?
C13_7 C14_7 1.399(19) . ?
C13_7 H13_7 0.9500 . ?
C14_7 C15_7 1.40(2) . ?
C14_7 C37_7 1.54(2) . ?
C15_7 C16_7 1.40(2) . ?
C15_7 H15_7 0.9500 . ?
C16_7 C17_7 1.416(19) . ?
C16_7 H16_7 0.9500 . ?
C17_7 H17_7 0.9500 . ?
C18_7 O19_7 1.436(14) . ?
C18_7 C22_7 1.536(16) . ?
C18_7 H18_7 1.0000 . ?
O19_7 C20_7 1.433(17) . ?
C20_7 C28_7 1.477(19) . ?
C20_7 C21_7 1.508(17) . ?
C20_7 H20_7 1.0000 . ?
C21_7 O25_7 1.381(16) . ?
C21_7 C22_7 1.516(17) . ?
C21_7 H21_7 1.0000 . ?
C22_7 O23_7 1.408(14) . ?
C22_7 H22_7 1.0000 . ?
O23_7 C24_7 1.418(15) . ?
C24_7 O25_7 1.454(17) . ?
C24_7 C26_7 1.488(18) . ?
C24_7 C27_7 1.506(17) . ?
C26_7 H26A_7 0.9800 . ?
C26_7 H26B_7 0.9800 . ?
C26_7 H26C_7 0.9800 . ?
C27_7 H27A_7 0.9800 . ?
C27_7 H27B_7 0.9800 . ?
C27_7 H27C_7 0.9800 . ?
C28_7 O29_7 1.405(18) . ?
C28_7 H28A_7 0.9900 . ?
C28_7 H28B_7 0.9900 . ?
O29_7 Si30_7 1.617(13) . ?
Si30_7 C31_7 1.874(16) . ?
Si30_7 C33_7 1.883(19) . ?
Si30_7 C32_7 1.890(16) . ?
C31_7 H31A_7 0.9800 . ?
C31_7 H31B_7 0.9800 . ?
C31_7 H31C_7 0.9800 . ?
C32_7 H32A_7 0.9800 . ?
C32_7 H32B_7 0.9800 . ?
C32_7 H32C_7 0.9800 . ?
C33_7 C34_7 1.50(2) . ?
C33_7 C35_7 1.52(2) . ?
C33_7 C36_7 1.55(2) . ?
C34_7 H34A_7 0.9800 . ?
C34_7 H34B_7 0.9800 . ?
C34_7 H34C_7 0.9800 . ?
C35_7 H35A_7 0.9800 . ?
C35_7 H35B_7 0.9800 . ?
C35_7 H35C_7 0.9800 . ?
C36_7 H36A_7 0.9800 . ?
C36_7 H36B_7 0.9800 . ?
C36_7 H36C_7 0.9800 . ?
C37_7 O38_7 1.22(2) . ?
C37_7 C39_7 1.58(2) . ?
C39_7 H39A_7 0.9800 . ?
C39_7 H39B_7 0.9800 . ?
C39_7 H39C_7 0.9800 . ?
O1_8 C2_8 1.228(17) . ?
C2_8 N3_8 1.41(2) . ?
C2_8 C7_8 1.44(2) . ?
N3_8 C4_8 1.31(2) . ?
N3_8 H3_8 0.8800 . ?
C4_8 N11_8 1.32(2) . ?
C4_8 N5_8 1.35(2) . ?
N5_8 C6_8 1.32(2) . ?
C6_8 N10_8 1.38(2) . ?
C6_8 C7_8 1.39(2) . ?
C7_8 N8_8 1.36(2) . ?
N8_8 C9_8 1.306(19) . ?
C9_8 N10_8 1.401(19) . ?
C9_8 C12_8 1.476(17) . ?
N10_8 C18_8 1.484(16) . ?
N11_8 H11A_8 0.8800 . ?
N11_8 H11B_8 0.8800 . ?
C12_8 C13_8 1.357(17) . ?
C12_8 C17_8 1.378(18) . ?
C13_8 C14_8 1.377(18) . ?
C13_8 H13_8 0.9500 . ?
C14_8 C15_8 1.360(19) . ?
C14_8 C37_8 1.509(18) . ?
C15_8 C16_8 1.37(2) . ?
C15_8 H15_8 0.9500 . ?
C16_8 C17_8 1.412(19) . ?
C16_8 H16_8 0.9500 . ?
C17_8 H17_8 0.9500 . ?
C18_8 O19_8 1.398(18) . ?
C18_8 C22_8 1.541(18) . ?
C18_8 H18_8 1.0000 . ?
O19_8 C20_8 1.441(18) . ?
C20_8 C28_8 1.52(2) . ?
C20_8 C21_8 1.55(2) . ?
C20_8 H20_8 1.0000 . ?
C21_8 O25_8 1.429(18) . ?
C21_8 C22_8 1.522(19) . ?
C21_8 H21_8 1.0000 . ?
C22_8 O23_8 1.412(18) . ?
C22_8 H22_8 1.0000 . ?
O23_8 C24_8 1.449(17) . ?
C24_8 O25_8 1.40(2) . ?
C24_8 C27_8 1.48(2) . ?
C24_8 C26_8 1.52(2) . ?
C26_8 H26A_8 0.9800 . ?
C26_8 H26B_8 0.9800 . ?
C26_8 H26C_8 0.9800 . ?
C27_8 H27A_8 0.9800 . ?
C27_8 H27B_8 0.9800 . ?
C27_8 H27C_8 0.9800 . ?
C28_8 O29_8 1.42(2) . ?
C28_8 H28A_8 0.9900 . ?
C28_8 H28B_8 0.9900 . ?
Si30_8 O29_8 1.613(18) . ?
Si30_8 C33_8 1.85(2) . ?
Si30_8 C31_8 1.89(2) . ?
Si30_8 C32_8 1.93(2) . ?
C31_8 H31D_8 0.9800 . ?
C31_8 H31E_8 0.9800 . ?
C31_8 H31F_8 0.9800 . ?
C32_8 H32D_8 0.9800 . ?
C32_8 H32E_8 0.9800 . ?
C32_8 H32F_8 0.9800 . ?
C33_8 C36_8 1.54(2) . ?
C33_8 C35_8 1.55(2) . ?
C33_8 C34_8 1.55(2) . ?
C34_8 H34D_8 0.9800 . ?
C34_8 H34E_8 0.9800 . ?
C34_8 H34F_8 0.9800 . ?
C35_8 H35D_8 0.9800 . ?
C35_8 H35E_8 0.9800 . ?
C35_8 H35F_8 0.9800 . ?
C36_8 H36D_8 0.9800 . ?
C36_8 H36E_8 0.9800 . ?
C36_8 H36F_8 0.9800 . ?
C37_8 O38_8 1.237(18) . ?
C37_8 C39_8 1.50(2) . ?
C39_8 H39A_8 0.9800 . ?
C39_8 H39B_8 0.9800 . ?
C39_8 H39C_8 0.9800 . ?
O1_9 C2_9 1.227(14) . ?
C2_9 N3_9 1.369(16) . ?
C2_9 C7_9 1.463(17) . ?
N3_9 C4_9 1.392(17) . ?
N3_9 H3_9 0.8800 . ?
C4_9 N11_9 1.304(17) . ?
C4_9 N5_9 1.328(16) . ?
N5_9 C6_9 1.359(17) . ?
C6_9 C7_9 1.346(18) . ?
C6_9 N10_9 1.390(16) . ?
C7_9 N8_9 1.379(16) . ?
N8_9 C9_9 1.336(16) . ?
C9_9 N10_9 1.407(16) . ?
C9_9 C12_9 1.467(14) . ?
N10_9 C18_9 1.451(14) . ?
N11_9 H11A_9 0.8800 . ?
N11_9 H11B_9 0.8800 . ?
C12_9 C13_9 1.363(15) . ?
C12_9 C17_9 1.399(15) . ?
C13_9 C14_9 1.403(15) . ?
C13_9 H13_9 0.9500 . ?
C14_9 C15_9 1.387(16) . ?
C14_9 C37_9 1.494(15) . ?
C15_9 C16_9 1.381(17) . ?
C15_9 H15_9 0.9500 . ?
C16_9 C17_9 1.396(17) . ?
C16_9 H16_9 0.9500 . ?
C17_9 H17_9 0.9500 . ?
C18_9 O19_9 1.423(14) . ?
C18_9 C22_9 1.533(16) . ?
C18_9 H18_9 1.0000 . ?
O19_9 C20_9 1.436(15) . ?
C20_9 C28_9 1.510(16) . ?
C20_9 C21_9 1.533(17) . ?
C20_9 H20_9 1.0000 . ?
C21_9 O25_9 1.402(16) . ?
C21_9 C22_9 1.539(16) . ?
C21_9 H21_9 1.0000 . ?
C22_9 O23_9 1.402(14) . ?
C22_9 H22_9 1.0000 . ?
O23_9 C24_9 1.432(16) . ?
C24_9 O25_9 1.426(17) . ?
C24_9 C27_9 1.497(19) . ?
C24_9 C26_9 1.501(19) . ?
C26_9 H26A_9 0.9800 . ?
C26_9 H26B_9 0.9800 . ?
C26_9 H26C_9 0.9800 . ?
C27_9 H27A_9 0.9800 . ?
C27_9 H27B_9 0.9800 . ?
C27_9 H27C_9 0.9800 . ?
C28_9 O29_9^a 1.400(18) . ?
C28_9 O29_9^b 1.42(2) . ?
C28_9 H28A_9^a 0.9900 . ?
C28_9 H28B_9^a 0.9900 . ?
C28_9 H28C_9^b 0.9900 . ?
C28_9 H28D_9^b 0.9900 . ?
O29_9^a Si30_9^a 1.678(17) . ?
Si30_9^a C32_9^a 1.857(18) . ?
Si30_9^a C33_9^a 1.881(19) . ?
Si30_9^a C31_9^a 1.884(18) . ?
C31_9^a H31A_9^a 0.9800 . ?
C31_9^a H31B_9^a 0.9800 . ?
C31_9^a H31C_9^a 0.9800 . ?
C32_9^a H32A_9^a 0.9800 . ?
C32_9^a H32B_9^a 0.9800 . ?
C32_9^a H32C_9^a 0.9800 . ?
C33_9^a C35_9^a 1.52(2) . ?
C33_9^a C36_9^a 1.53(2) . ?
C33_9^a C34_9^a 1.56(2) . ?
C34_9^a H34A_9^a 0.9800 . ?
C34_9^a H34B_9^a 0.9800 . ?
C34_9^a H34C_9^a 0.9800 . ?
C35_9^a H35A_9^a 0.9800 . ?
C35_9^a H35B_9^a 0.9800 . ?
C35_9^a H35C_9^a 0.9800 . ?
C36_9^a H36A_9^a 0.9800 . ?
C36_9^a H36B_9^a 0.9800 . ?
C36_9^a H36C_9^a 0.9800 . ?
O29_9^b Si30_9^b 1.64(2) . ?
Si30_9^b C31_9^b 1.87(2) . ?
Si30_9^b C32_9^b 1.88(2) . ?
Si30_9^b C33_9^b 1.885(18) . ?
C31_9^b H31D_9^b 0.9800 . ?
C31_9^b H31E_9^b 0.9800 . ?
C31_9^b H31F_9^b 0.9800 . ?
C32_9^b H32D_9^b 0.9800 . ?
C32_9^b H32E_9^b 0.9800 . ?
C32_9^b H32F_9^b 0.9800 . ?
C33_9^b C36_9^b 1.51(2) . ?
C33_9^b C35_9^b 1.52(2) . ?
C33_9^b C34_9^b 1.55(2) . ?
C34_9^b H34D_9^b 0.9800 . ?
C34_9^b H34E_9^b 0.9800 . ?
C34_9^b H34F_9^b 0.9800 . ?
C35_9^b H35D_9^b 0.9800 . ?
C35_9^b H35E_9^b 0.9800 . ?
C35_9^b H35F_9^b 0.9800 . ?
C36_9^b H36D_9^b 0.9800 . ?
C36_9^b H36E_9^b 0.9800 . ?
C36_9^b H36F_9^b 0.9800 . ?
C37_9 O38_9 1.226(15) . ?
C37_9 C39_9 1.508(17) . ?
C39_9 H39A_9 0.9800 . ?
C39_9 H39B_9 0.9800 . ?
C39_9 H39C_9 0.9800 . ?
O1_10 C2_10 1.282(17) . ?
C2_10 N3_10 1.378(19) . ?
C2_10 C7_10 1.39(2) . ?
N3_10 C4_10 1.32(2) . ?
N3_10 H3_10 0.8800 . ?
C4_10 N11_10 1.33(2) . ?
C4_10 N5_10 1.37(2) . ?
N5_10 C6_10 1.35(2) . ?
C6_10 N10_10 1.35(2) . ?
C6_10 C7_10 1.37(2) . ?
C7_10 N8_10 1.401(19) . ?
N8_10 C9_10 1.300(18) . ?
C9_10 N10_10 1.408(18) . ?
C9_10 C12_10 1.476(16) . ?
N10_10 C18_10 1.443(15) . ?
N11_10 H11A_10 0.8800 . ?
N11_10 H11B_10 0.8800 . ?
C12_10 C13_10 1.358(17) . ?
C12_10 C17_10 1.389(16) . ?
C13_10 C14_10 1.381(17) . ?
C13_10 H13_10 0.9500 . ?
C14_10 C15_10 1.402(18) . ?
C14_10 C37_10 1.488(18) . ?
C15_10 C16_10 1.346(19) . ?
C15_10 H15_10 0.9500 . ?
C16_10 C17_10 1.395(18) . ?
C16_10 H16_10 0.9500 . ?
C17_10 H17_10 0.9500 . ?
C18_10 O19_10 1.378(16) . ?
C18_10 C22_10 1.521(17) . ?
C18_10 H18_10 1.0000 . ?
O19_10 C20_10 1.412(17) . ?
C20_10 C28_10 1.495(19) . ?
C20_10 C21_10 1.550(18) . ?
C20_10 H20_10 1.0000 . ?
C21_10 O25_10 1.410(16) . ?
C21_10 C22_10 1.525(18) . ?
C21_10 H21_10 1.0000 . ?
C22_10 O23_10 1.511(19) . ?
C22_10 H22_10 1.0000 . ?
O23_10 C24_10 1.394(19) . ?
C24_10 O25_10 1.417(19) . ?
C24_10 C27_10 1.510(19) . ?
C24_10 C26_10 1.53(2) . ?
C26_10 H26A_10 0.9800 . ?
C26_10 H26B_10 0.9800 . ?
C26_10 H26C_10 0.9800 . ?
C27_10 H27A_10 0.9800 . ?
C27_10 H27B_10 0.9800 . ?
C27_10 H27C_10 0.9800 . ?
C28_10 O29_10 1.400(17) . ?
C28_10 H28A_10 0.9900 . ?
C28_10 H28B_10 0.9900 . ?
O29_10 Si30_10 1.641(13) . ?
Si30_10 C33_10 1.845(18) . ?
Si30_10 C31_10 1.866(16) . ?
Si30_10 C32_10 1.892(17) . ?
C31_10 H31A_10 0.9800 . ?
C31_10 H31B_10 0.9800 . ?
C31_10 H31C_10 0.9800 . ?
C32_10 H32A_10 0.9800 . ?
C32_10 H32B_10 0.9800 . ?
C32_10 H32C_10 0.9800 . ?
C33_10 C35_10 1.54(2) . ?
C33_10 C36_10 1.54(2) . ?
C33_10 C34_10 1.55(2) . ?
C34_10 H34A_10 0.9800 . ?
C34_10 H34B_10 0.9800 . ?
C34_10 H34C_10 0.9800 . ?
C35_10 H35A_10 0.9800 . ?
C35_10 H35B_10 0.9800 . ?
C35_10 H35C_10 0.9800 . ?
C36_10 H36A_10 0.9800 . ?
C36_10 H36B_10 0.9800 . ?
C36_10 H36C_10 0.9800 . ?
C37_10 O38_10 1.220(18) . ?
C37_10 C39_10 1.51(2) . ?
C39_10 H39A_10 0.9800 . ?
C39_10 H39B_10 0.9800 . ?
C39_10 H39C_10 0.9800 . ?
O1_11 C2_11 1.235(17) . ?
C2_11 N3_11 1.38(2) . ?
C2_11 C7_11 1.45(2) . ?
N3_11 C4_11 1.40(2) . ?
N3_11 H3_11 0.8800 . ?
C4_11 N11_11 1.28(2) . ?
C4_11 N5_11 1.36(2) . ?
N5_11 C6_11 1.29(2) . ?
C6_11 N10_11 1.40(2) . ?
C6_11 C7_11 1.42(2) . ?
C7_11 N8_11 1.36(2) . ?
N8_11 C9_11 1.33(2) . ?
C9_11 N10_11 1.38(2) . ?
C9_11 C12_11 1.459(17) . ?
N10_11 C18_11 1.470(16) . ?
N11_11 H11A_11 0.8800 . ?
N11_11 H11B_11 0.8800 . ?
C12_11 C13_11 1.368(18) . ?
C12_11 C17_11 1.378(18) . ?
C13_11 C14_11 1.381(19) . ?
C13_11 H13_11 0.9500 . ?
C14_11 C15_11 1.411(19) . ?
C14_11 C37_11 1.479(19) . ?
C15_11 C16_11 1.39(2) . ?
C15_11 H15_11 0.9500 . ?
C16_11 C17_11 1.38(2) . ?
C16_11 H16_11 0.9500 . ?
C17_11 H17_11 0.9500 . ?
C18_11 O19_11 1.415(19) . ?
C18_11 C22_11 1.54(2) . ?
C18_11 H18_11 1.0000 . ?
O19_11 C20_11 1.44(2) . ?
C20_11 C21_11 1.50(2) . ?
C20_11 C28_11 1.50(2) . ?
C20_11 H20_11 1.0000 . ?
C21_11 O25_11 1.43(2) . ?
C21_11 C22_11 1.51(2) . ?
C21_11 H21_11 1.0000 . ?
C22_11 O23_11 1.42(2) . ?
C22_11 H22_11 1.0000 . ?
O23_11 C24_11 1.41(2) . ?
C24_11 O25_11 1.40(2) . ?
C24_11 C27_11 1.52(2) . ?
C24_11 C26_11 1.53(2) . ?
C26_11 H26A_11 0.9800 . ?
C26_11 H26B_11 0.9800 . ?
C26_11 H26C_11 0.9800 . ?
C27_11 H27A_11 0.9800 . ?
C27_11 H27B_11 0.9800 . ?
C27_11 H27C_11 0.9800 . ?
C28_11 O29_11 1.39(2) . ?
C28_11 H28A_11 0.9900 . ?
C28_11 H28B_11 0.9900 . ?
Si30_11 O29_11 1.60(2) . ?
Si30_11 C32_11 1.84(2) . ?
Si30_11 C33_11 1.89(2) . ?
Si30_11 C31_11 1.91(2) . ?
C31_11 H31A_11 0.9800 . ?
C31_11 H31B_11 0.9800 . ?
C31_11 H31C_11 0.9800 . ?
C32_11 H32A_11 0.9800 . ?
C32_11 H32B_11 0.9800 . ?
C32_11 H32C_11 0.9800 . ?
C33_11 C34_11 1.52(2) . ?
C33_11 C36_11 1.53(2) . ?
C33_11 C35_11 1.55(2) . ?
C34_11 H34A_11 0.9800 . ?
C34_11 H34B_11 0.9800 . ?
C34_11 H34C_11 0.9800 . ?
C35_11 H35A_11 0.9800 . ?
C35_11 H35B_11 0.9800 . ?
C35_11 H35C_11 0.9800 . ?
C36_11 H36A_11 0.9800 . ?
C36_11 H36B_11 0.9800 . ?
C36_11 H36C_11 0.9800 . ?
C37_11 O38_11 1.234(19) . ?
C37_11 C39_11 1.48(2) . ?
C39_11 H39A_11 0.9800 . ?
C39_11 H39B_11 0.9800 . ?
C39_11 H39C_11 0.9800 . ?
O1_12 C2_12 1.268(17) . ?
C2_12 C7_12 1.39(2) . ?
C2_12 N3_12 1.406(18) . ?
N3_12 C4_12 1.351(17) . ?
N3_12 H3_12 0.8800 . ?
C4_12 N11_12 1.313(19) . ?
C4_12 N5_12 1.346(19) . ?
N5_12 C6_12 1.33(2) . ?
C6_12 N10_12 1.388(19) . ?
C6_12 C7_12 1.39(2) . ?
C7_12 N8_12 1.378(19) . ?
N8_12 C9_12 1.324(19) . ?
C9_12 N10_12 1.41(2) . ?
C9_12 C12_12 1.476(16) . ?
N10_12 C18_12 1.464(15) . ?
N11_12 H11A_12 0.8800 . ?
N11_12 H11B_12 0.8800 . ?
C12_12 C17_12 1.385(18) . ?
C12_12 C13_12 1.392(18) . ?
C13_12 C14_12 1.395(19) . ?
C13_12 H13_12 0.9500 . ?
C14_12 C15_12 1.40(2) . ?
C14_12 C37_12^a 1.52(2) . ?
C14_12 H14_12^b 0.9516 . ?
C15_12 C16_12 1.41(2) . ?
C15_12 H15_12 0.9500 . ?
C16_12 C17_12 1.41(2) . ?
C16_12 H16_12^a 0.9500 . ?
C17_12 H17_12 0.9500 . ?
C18_12 O19_12 1.423(14) . ?
C18_12 C22_12 1.500(17) . ?
C18_12 H18_12 1.0000 . ?
O19_12 C20_12 1.431(17) . ?
C20_12 C28_12 1.475(19) . ?
C20_12 C21_12 1.577(18) . ?
C20_12 H20_12 1.0000 . ?
C21_12 O25_12 1.400(16) . ?
C21_12 C22_12 1.552(18) . ?
C21_12 H21_12 1.0000 . ?
C22_12 O23_12 1.372(16) . ?
C22_12 H22_12 1.0000 . ?
O23_12 C24_12 1.458(17) . ?
C24_12 O25_12 1.473(18) . ?
C24_12 C27_12 1.479(19) . ?
C24_12 C26_12 1.482(19) . ?
C26_12 H26A_12 0.9800 . ?
C26_12 H26B_12 0.9800 . ?
C26_12 H26C_12 0.9800 . ?
C27_12 H27A_12 0.9800 . ?
C27_12 H27B_12 0.9800 . ?
C27_12 H27C_12 0.9800 . ?
C28_12 O29_12 1.385(17) . ?
C28_12 H28A_12 0.9900 . ?
C28_12 H28B_12 0.9900 . ?
O29_12 Si30_12 1.645(13) . ?
Si30_12 C32_12 1.854(17) . ?
Si30_12 C31_12 1.881(16) . ?
Si30_12 C33_12 1.886(18) . ?
C31_12 H31A_12 0.9800 . ?
C31_12 H31B_12 0.9800 . ?
C31_12 H31C_12 0.9800 . ?
C32_12 H32A_12 0.9800 . ?
C32_12 H32B_12 0.9800 . ?
C32_12 H32C_12 0.9800 . ?
C33_12 C36_12 1.52(2) . ?
C33_12 C34_12 1.54(2) . ?
C33_12 C35_12 1.56(2) . ?
C34_12 H34A_12 0.9800 . ?
C34_12 H34B_12 0.9800 . ?
C34_12 H34C_12 0.9800 . ?
C35_12 H35A_12 0.9800 . ?
C35_12 H35B_12 0.9800 . ?
C35_12 H35C_12 0.9800 . ?
C36_12 H36A_12 0.9800 . ?
C36_12 H36B_12 0.9800 . ?
C36_12 H36C_12 0.9800 . ?
C37_12^a O38_12^a 1.26(2) . ?
C37_12^a C39_12^a 1.53(2) . ?
C39_12^a H39A_12^a 0.9800 . ?
C39_12^a H39B_12^a 0.9800 . ?
C39_12^a H39C_12^a 0.9800 . ?
C37B_12^b O38B_12^b 1.24(2) . ?
C37B_12^b C39B_12^b 1.51(2) . ?
C39B_12^b H39D_12^b 0.9800 . ?
C39B_12^b H39E_12^b 0.9800 . ?
C39B_12^b H39F_12^b 0.9800 . ?
O1_13 C2_13 1.292(18) . ?
C2_13 N3_13 1.34(2) . ?
C2_13 C7_13 1.43(2) . ?
N3_13 C4_13 1.38(2) . ?
N3_13 H3_13 0.8800 . ?
C4_13 N11_13 1.29(2) . ?
C4_13 N5_13 1.39(2) . ?
N5_13 C6_13 1.31(2) . ?
C6_13 C7_13 1.35(3) . ?
C6_13 N10_13 1.37(2) . ?
C7_13 N8_13 1.39(2) . ?
N8_13 C9_13 1.31(2) . ?
C9_13 N10_13 1.39(2) . ?
C9_13 C12_13 1.480(18) . ?
N10_13 C18_13 1.463(17) . ?
N11_13 H11A_13 0.8800 . ?
N11_13 H11B_13 0.8800 . ?
C12_13 C13_13 1.36(2) . ?
C12_13 C17_13 1.39(2) . ?
C13_13 C14_13 1.388(19) . ?
C13_13 H13_13 0.9500 . ?
C14_13 C15_13 1.40(2) . ?
C14_13 C37_13 1.48(2) . ?
C15_13 C16_13 1.36(2) . ?
C15_13 H15_13 0.9500 . ?
C16_13 C17_13 1.35(2) . ?
C16_13 H16_13 0.9500 . ?
C17_13 H17_13 0.9500 . ?
C18_13 O19_13 1.389(18) . ?
C18_13 C22_13 1.55(2) . ?
C18_13 H18_13 1.0000 . ?
O19_13 C20_13 1.43(2) . ?
C20_13 C28_13 1.48(2) . ?
C20_13 C21_13 1.55(2) . ?
C20_13 H20_13 1.0000 . ?
C21_13 O25_13 1.47(2) . ?
C21_13 C22_13 1.56(2) . ?
C21_13 H21_13 1.0000 . ?
C22_13 O23_13 1.403(17) . ?
C22_13 H22_13 1.0000 . ?
O23_13 C24_13 1.44(2) . ?
C24_13 O25_13 1.40(2) . ?
C24_13 C27_13 1.50(2) . ?
C24_13 C26_13 1.52(2) . ?
C26_13 H26A_13 0.9800 . ?
C26_13 H26B_13 0.9800 . ?
C26_13 H26C_13 0.9800 . ?
C27_13 H27A_13 0.9800 . ?
C27_13 H27B_13 0.9800 . ?
C27_13 H27C_13 0.9800 . ?
C28_13 O29_13 1.45(2) . ?
C28_13 H28A_13 0.9900 . ?
C28_13 H28B_13 0.9900 . ?
O29_13 Si30_13 1.673(16) . ?
Si30_13 C32_13 1.825(19) . ?
Si30_13 C31_13 1.857(18) . ?
Si30_13 C33_13 1.89(2) . ?
C31_13 H31A_13 0.9800 . ?
C31_13 H31B_13 0.9800 . ?
C31_13 H31C_13 0.9800 . ?
C32_13 H32A_13 0.9800 . ?
C32_13 H32B_13 0.9800 . ?
C32_13 H32C_13 0.9800 . ?
C33_13 C34_13 1.54(2) . ?
C33_13 C36_13 1.55(2) . ?
C33_13 C35_13 1.55(2) . ?
C34_13 H34A_13 0.9800 . ?
C34_13 H34B_13 0.9800 . ?
C34_13 H34C_13 0.9800 . ?
C35_13 H35A_13 0.9800 . ?
C35_13 H35B_13 0.9800 . ?
C35_13 H35C_13 0.9800 . ?
C36_13 H36A_13 0.9800 . ?
C36_13 H36B_13 0.9800 . ?
C36_13 H36C_13 0.9800 . ?
C37_13 O38_13 1.23(2) . ?
C37_13 C39_13 1.50(2) . ?
C39_13 H39A_13 0.9800 . ?
C39_13 H39B_13 0.9800 . ?
C39_13 H39C_13 0.9800 . ?
O1_14 C2_14 1.216(17) . ?
C2_14 C7_14 1.42(2) . ?
C2_14 N3_14 1.43(2) . ?
N3_14 C4_14 1.34(2) . ?
N3_14 H3_14 0.8800 . ?
C4_14 N5_14 1.33(2) . ?
C4_14 N11_14 1.34(2) . ?
N5_14 C6_14 1.37(2) . ?
C6_14 C7_14 1.36(2) . ?
C6_14 N10_14 1.39(2) . ?
C7_14 N8_14 1.39(2) . ?
N8_14 C9_14 1.338(18) . ?
C9_14 N10_14 1.397(19) . ?
C9_14 C12_14 1.460(16) . ?
N10_14 C18_14 1.464(16) . ?
N11_14 H11A_14 0.8800 . ?
N11_14 H11B_14 0.8800 . ?
C12_14 C13_14 1.389(17) . ?
C12_14 C17_14 1.394(16) . ?
C13_14 C14_14 1.371(16) . ?
C13_14 H13_14 0.9500 . ?
C14_14 C15_14 1.399(17) . ?
C14_14 C37_14 1.493(18) . ?
C15_14 C16_14 1.350(19) . ?
C15_14 H15_14 0.9500 . ?
C16_14 C17_14 1.422(18) . ?
C16_14 H16_14 0.9500 . ?
C17_14 H17_14 0.9500 . ?
C18_14 O19_14 1.408(16) . ?
C18_14 C22_14 1.528(19) . ?
C18_14 H18_14 1.0000 . ?
O19_14 C20_14 1.473(19) . ?
C20_14 C28_14 1.51(2) . ?
C20_14 C21_14 1.53(2) . ?
C20_14 H20_14 1.0000 . ?
C21_14 O25_14 1.439(18) . ?
C21_14 C22_14 1.513(19) . ?
C21_14 H21_14 1.0000 . ?
C22_14 O23_14 1.404(18) . ?
C22_14 H22_14 1.0000 . ?
O23_14 C24_14 1.45(2) . ?
C24_14 O25_14 1.42(2) . ?
C24_14 C26_14 1.51(2) . ?
C24_14 C27_14 1.52(2) . ?
C26_14 H26A_14 0.9800 . ?
C26_14 H26B_14 0.9800 . ?
C26_14 H26C_14 0.9800 . ?
C27_14 H27A_14 0.9800 . ?
C27_14 H27B_14 0.9800 . ?
C27_14 H27C_14 0.9800 . ?
C28_14 O29_14 1.39(2) . ?
C28_14 H28A_14 0.9900 . ?
C28_14 H28B_14 0.9900 . ?
O29_14 Si30_14 1.662(18) . ?
Si30_14 C33_14 1.88(2) . ?
Si30_14 C32_14 1.88(2) . ?
Si30_14 C31_14 1.92(2) . ?
C31_14 H31A_14 0.9800 . ?
C31_14 H31B_14 0.9800 . ?
C31_14 H31C_14 0.9800 . ?
C32_14 H32A_14 0.9800 . ?
C32_14 H32B_14 0.9800 . ?
C32_14 H32C_14 0.9800 . ?
C33_14 C36_14 1.51(2) . ?
C33_14 C34_14 1.54(2) . ?
C33_14 C35_14 1.55(2) . ?
C34_14 H34A_14 0.9800 . ?
C34_14 H34B_14 0.9800 . ?
C34_14 H34C_14 0.9800 . ?
C35_14 H35A_14 0.9800 . ?
C35_14 H35B_14 0.9800 . ?
C35_14 H35C_14 0.9800 . ?
C36_14 H36A_14 0.9800 . ?
C36_14 H36B_14 0.9800 . ?
C36_14 H36C_14 0.9800 . ?
C37_14 O38_14 1.199(16) . ?
C37_14 C39_14 1.511(18) . ?
C39_14 H39A_14 0.9800 . ?
C39_14 H39B_14 0.9800 . ?
C39_14 H39C_14 0.9800 . ?
O1_15 C2_15 1.270(16) . ?
C2_15 N3_15 1.361(17) . ?
C2_15 C7_15 1.41(2) . ?
N3_15 C4_15 1.365(18) . ?
N3_15 H3_15 0.8800 . ?
C4_15 N5_15 1.322(17) . ?
C4_15 N11_15 1.334(18) . ?
N5_15 C6_15 1.380(17) . ?
C6_15 C7_15 1.334(18) . ?
C6_15 N10_15 1.379(17) . ?
C7_15 N8_15 1.382(17) . ?
N8_15 C9_15 1.325(17) . ?
C9_15 N10_15 1.388(16) . ?
C9_15 C12_15 1.483(15) . ?
N10_15 C18_15 1.466(14) . ?
N11_15 H11A_15 0.8800 . ?
N11_15 H11B_15 0.8800 . ?
C12_15 C13_15 1.367(16) . ?
C12_15 C17_15 1.416(16) . ?
C13_15 C14_15 1.403(16) . ?
C13_15 H13_15 0.9500 . ?
C14_15 C15_15 1.409(17) . ?
C14_15 C37_15 1.513(17) . ?
C15_15 C16_15 1.367(18) . ?
C15_15 H15_15 0.9500 . ?
C16_15 C17_15 1.391(18) . ?
C16_15 H16_15 0.9500 . ?
C17_15 H17_15 0.9500 . ?
C18_15 O19_15 1.415(13) . ?
C18_15 C22_15 1.544(16) . ?
C18_15 H18_15 1.0000 . ?
O19_15 C20_15 1.423(17) . ?
C20_15 C28_15 1.514(18) . ?
C20_15 C21_15 1.555(18) . ?
C20_15 H20_15 1.0000 . ?
C21_15 O25_15 1.424(14) . ?
C21_15 C22_15 1.527(16) . ?
C21_15 H21_15 1.0000 . ?
C22_15 O23_15 1.391(14) . ?
C22_15 H22_15 1.0000 . ?
O23_15 C24_15 1.443(15) . ?
C24_15 O25_15 1.434(16) . ?
C24_15 C26_15 1.488(19) . ?
C24_15 C27_15 1.518(18) . ?
C26_15 H26A_15 0.9800 . ?
C26_15 H26B_15 0.9800 . ?
C26_15 H26C_15 0.9800 . ?
C27_15 H27A_15 0.9800 . ?
C27_15 H27B_15 0.9800 . ?
C27_15 H27C_15 0.9800 . ?
C28_15 O29_15 1.446(19) . ?
C28_15 H28A_15 0.9900 . ?
C28_15 H28B_15 0.9900 . ?
O29_15 Si30_15 1.641(14) . ?
Si30_15 C32_15 1.844(18) . ?
Si30_15 C33_15 1.88(2) . ?
Si30_15 C31_15 1.926(17) . ?
C31_15 H31A_15 0.9800 . ?
C31_15 H31B_15 0.9800 . ?
C31_15 H31C_15 0.9800 . ?
C32_15 H32A_15 0.9800 . ?
C32_15 H32B_15 0.9800 . ?
C32_15 H32C_15 0.9800 . ?
C33_15 C35_15 1.51(2) . ?
C33_15 C36_15 1.56(2) . ?
C33_15 C34_15 1.56(2) . ?
C34_15 H34A_15 0.9800 . ?
C34_15 H34B_15 0.9800 . ?
C34_15 H34C_15 0.9800 . ?
C35_15 H35A_15 0.9800 . ?
C35_15 H35B_15 0.9800 . ?
C35_15 H35C_15 0.9800 . ?
C36_15 H36A_15 0.9800 . ?
C36_15 H36B_15 0.9800 . ?
C36_15 H36C_15 0.9800 . ?
C37_15 O38_15 1.227(16) . ?
C37_15 C39_15 1.506(18) . ?
C39_15 H39A_15 0.9800 . ?
C39_15 H39B_15 0.9800 . ?
C39_15 H39C_15 0.9800 . ?
O1_16 C2_16 1.258(17) . ?
C2_16 N3_16 1.363(18) . ?
C2_16 C7_16 1.37(2) . ?
N3_16 C4_16 1.349(18) . ?
N3_16 H3_16 0.8800 . ?
C4_16 N5_16 1.277(18) . ?
C4_16 N11_16 1.381(19) . ?
N5_16 C6_16 1.379(19) . ?
C6_16 C7_16 1.35(2) . ?
C6_16 N10_16 1.356(18) . ?
C7_16 N8_16 1.412(18) . ?
N8_16 C9_16 1.297(18) . ?
C9_16 N10_16 1.401(18) . ?
C9_16 C12_16 1.479(16) . ?
N10_16 C18_16 1.433(15) . ?
N11_16 H11A_16 0.8800 . ?
N11_16 H11B_16 0.8800 . ?
C12_16 C17_16 1.354(17) . ?
C12_16 C13_16 1.391(17) . ?
C13_16 C14_16 1.380(18) . ?
C13_16 H13_16 0.9500 . ?
C14_16 C15_16 1.380(19) . ?
C14_16 C37_16 1.501(19) . ?
C15_16 C16_16 1.36(2) . ?
C15_16 H15_16 0.9500 . ?
C16_16 C17_16 1.395(18) . ?
C16_16 H16_16 0.9500 . ?
C17_16 H17_16 0.9500 . ?
C18_16 O19_16 1.412(15) . ?
C18_16 C22_16 1.516(17) . ?
C18_16 H18_16 1.0000 . ?
O19_16 C20_16 1.455(17) . ?
C20_16 C28_16 1.52(2) . ?
C20_16 C21_16 1.520(19) . ?
C20_16 H20_16 1.0000 . ?
C21_16 O25_16 1.412(17) . ?
C21_16 C22_16 1.493(18) . ?
C21_16 H21_16 1.0000 . ?
C22_16 O23_16 1.433(16) . ?
C22_16 H22_16 1.0000 . ?
O23_16 C24_16 1.405(18) . ?
C24_16 O25_16 1.42(2) . ?
C24_16 C27_16 1.516(19) . ?
C24_16 C26_16 1.518(17) . ?
C26_16 H26A_16 0.9800 . ?
C26_16 H26B_16 0.9800 . ?
C26_16 H26C_16 0.9800 . ?
C27_16 H27A_16 0.9800 . ?
C27_16 H27B_16 0.9800 . ?
C27_16 H27C_16 0.9800 . ?
C28_16 O29_16 1.35(2) . ?
C28_16 H28A_16 0.9900 . ?
C28_16 H28B_16 0.9900 . ?
O29_16 Si30_16 1.622(19) . ?
Si30_16 C33_16 1.86(2) . ?
Si30_16 C32_16 1.88(2) . ?
Si30_16 C31_16 1.91(2) . ?
C31_16 H31A_16 0.9800 . ?
C31_16 H31B_16 0.9800 . ?
C31_16 H31C_16 0.9800 . ?
C32_16 H32A_16 0.9800 . ?
C32_16 H32B_16 0.9800 . ?
C32_16 H32C_16 0.9800 . ?
C33_16 C34_16 1.54(2) . ?
C33_16 C36_16 1.54(2) . ?
C33_16 C35_16 1.54(2) . ?
C34_16 H34A_16 0.9800 . ?
C34_16 H34B_16 0.9800 . ?
C34_16 H34C_16 0.9800 . ?
C35_16 H35A_16 0.9800 . ?
C35_16 H35B_16 0.9800 . ?
C35_16 H35C_16 0.9800 . ?
C36_16 H36A_16 0.9800 . ?
C36_16 H36B_16 0.9800 . ?
C36_16 H36C_16 0.9800 . ?
C37_16 O38_16 1.245(19) . ?
C37_16 C39_16 1.49(2) . ?
C39_16 H39A_16 0.9800 . ?
C39_16 H39B_16 0.9800 . ?
C39_16 H39C_16 0.9800 . ?
O41_21 C42_21 1.26(2) . ?
C42_21 C43_21 1.44(2) . ?
C42_21 C47_21 1.46(2) . ?
C43_21 C44_21 1.37(2) . ?
C43_21 N51_21 1.44(2) . ?
C44_21 C45_21 1.38(2) . ?
C45_21 C46_21 1.40(2) . ?
C45_21 N54_21 1.45(2) . ?
C46_21 C47_21 1.37(2) . ?
C47_21 N48_21 1.47(2) . ?
N48_21 O50_21 1.23(2) . ?
N48_21 O49_21 1.25(2) . ?
N51_21 O53_21 1.23(2) . ?
N51_21 O52_21 1.25(2) . ?
N54_21 O56_21 1.23(2) . ?
N54_21 O55_21 1.24(2) . ?
N41_31 C42_31 1.132(18) . ?
C42_31 C43_31 1.46(2) . ?
N41_33^a C42_33^a 1.17(2) . ?
C42_33^a C43_33^a 1.44(2) . ?
N41_34 C42_34 1.16(2) . ?
C42_34 C43_34 1.48(3) . ?
N41_35 C42_35 1.17(2) . ?
C42_35 C43_35 1.47(2) . ?
N41_36 C42_36 1.16(2) . ?
C42_36 C43_36 1.44(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_7 Ba1 O1_4 89.5(3) . . ?
O1_7 Ba1 O1_8 75.8(3) . . ?
O1_4 Ba1 O1_8 70.1(3) . . ?
O1_7 Ba1 O1_6 70.7(3) . . ?
O1_4 Ba1 O1_6 156.2(3) . . ?
O1_8 Ba1 O1_6 115.5(3) . . ?
O1_7 Ba1 O1_1 159.7(3) . . ?
O1_4 Ba1 O1_1 72.8(3) . . ?
O1_8 Ba1 O1_1 88.6(3) . . ?
O1_6 Ba1 O1_1 128.7(3) . . ?
O1_7 Ba1 O1_5 116.4(3) . . ?
O1_4 Ba1 O1_5 127.2(3) . . ?
O1_8 Ba1 O1_5 73.1(3) . . ?
O1_6 Ba1 O1_5 75.0(3) . . ?
O1_1 Ba1 O1_5 69.8(3) . . ?
O1_7 Ba1 O1_3 69.4(3) . . ?
O1_4 Ba1 O1_3 73.5(3) . . ?
O1_8 Ba1 O1_3 129.0(3) . . ?
O1_6 Ba1 O1_3 86.8(2) . . ?
O1_1 Ba1 O1_3 113.2(3) . . ?
O1_5 Ba1 O1_3 156.7(3) . . ?
O1_7 Ba1 O1_2 125.5(3) . . ?
O1_4 Ba1 O1_2 115.8(3) . . ?
O1_8 Ba1 O1_2 156.3(3) . . ?
O1_6 Ba1 O1_2 69.2(2) . . ?
O1_1 Ba1 O1_2 72.6(3) . . ?
O1_5 Ba1 O1_2 86.6(3) . . ?
O1_3 Ba1 O1_2 73.1(3) . . ?
O1_11 Ba2 O1_15 156.1(3) . . ?
O1_11 Ba2 O1_16 87.9(3) . . ?
O1_15 Ba2 O1_16 72.7(3) . . ?
O1_11 Ba2 O1_10 72.7(3) . . ?
O1_15 Ba2 O1_10 87.3(3) . . ?
O1_16 Ba2 O1_10 69.8(3) . . ?
O1_11 Ba2 O1_13 70.1(3) . . ?
O1_15 Ba2 O1_13 116.2(3) . . ?
O1_16 Ba2 O1_13 75.3(3) . . ?
O1_10 Ba2 O1_13 129.1(3) . . ?
O1_11 Ba2 O1_12 74.6(3) . . ?
O1_15 Ba2 O1_12 126.8(3) . . ?
O1_16 Ba2 O1_12 159.6(3) . . ?
O1_10 Ba2 O1_12 113.2(3) . . ?
O1_13 Ba2 O1_12 88.9(3) . . ?
O1_11 Ba2 O1_9 115.7(3) . . ?
O1_15 Ba2 O1_9 68.3(2) . . ?
O1_16 Ba2 O1_9 125.8(3) . . ?
O1_10 Ba2 O1_9 72.2(3) . . ?
O1_13 Ba2 O1_9 156.9(3) . . ?
O1_12 Ba2 O1_9 72.4(3) . . ?
O1_11 Ba2 O1_14 128.2(3) . . ?
O1_15 Ba2 O1_14 74.4(3) . . ?
O1_16 Ba2 O1_14 116.6(3) . . ?
O1_10 Ba2 O1_14 156.6(3) . . ?
O1_13 Ba2 O1_14 73.2(3) . . ?
O1_12 Ba2 O1_14 69.3(3) . . ?
O1_9 Ba2 O1_14 87.4(3) . . ?
C2_1 O1_1 Ba1 132.3(8) . . ?
O1_1 C2_1 C7_1 127.0(13) . . ?
O1_1 C2_1 N3_1 118.5(12) . . ?
C7_1 C2_1 N3_1 114.3(12) . . ?
C4_1 N3_1 C2_1 124.6(12) . . ?
C4_1 N3_1 H3_1 117.7 . . ?
C2_1 N3_1 H3_1 117.7 . . ?
N11_1 C4_1 N5_1 117.6(13) . . ?
N11_1 C4_1 N3_1 119.5(13) . . ?
N5_1 C4_1 N3_1 123.0(13) . . ?
C4_1 N5_1 C6_1 111.5(12) . . ?
N5_1 C6_1 N10_1 124.8(13) . . ?
N5_1 C6_1 C7_1 128.6(14) . . ?
N10_1 C6_1 C7_1 106.6(13) . . ?
C2_1 C7_1 C6_1 117.8(14) . . ?
C2_1 C7_1 N8_1 133.2(13) . . ?
C6_1 C7_1 N8_1 108.8(13) . . ?
C9_1 N8_1 C7_1 104.9(12) . . ?
N8_1 C9_1 N10_1 114.7(13) . . ?
N8_1 C9_1 C12_1 121.5(14) . . ?
N10_1 C9_1 C12_1 123.8(13) . . ?
C6_1 N10_1 C9_1 105.0(11) . . ?
C6_1 N10_1 C18_1 127.6(13) . . ?
C9_1 N10_1 C18_1 127.4(13) . . ?
C4_1 N11_1 H11A_1 120.0 . . ?
C4_1 N11_1 H11B_1 120.0 . . ?
H11A_1 N11_1 H11B_1 120.0 . . ?
C13_1 C12_1 C17_1 121.0(14) . . ?
C13_1 C12_1 C9_1 117.3(14) . . ?
C17_1 C12_1 C9_1 121.7(15) . . ?
C12_1 C13_1 C14_1 121.5(15) . . ?
C12_1 C13_1 H13_1 119.3 . . ?
C14_1 C13_1 H13_1 119.3 . . ?
C13_1 C14_1 C15_1 117.0(16) . . ?
C13_1 C14_1 C37_1 118.5(16) . . ?
C15_1 C14_1 C37_1 123.4(17) . . ?
C16_1 C15_1 C14_1 122.2(17) . . ?
C16_1 C15_1 H15_1 118.9 . . ?
C14_1 C15_1 H15_1 118.9 . . ?
C15_1 C16_1 C17_1 119.5(17) . . ?
C15_1 C16_1 H16_1 120.2 . . ?
C17_1 C16_1 H16_1 120.2 . . ?
C12_1 C17_1 C16_1 118.8(17) . . ?
C12_1 C17_1 H17_1 120.6 . . ?
C16_1 C17_1 H17_1 120.6 . . ?
O19_1 C18_1 N10_1 110.2(11) . . ?
O19_1 C18_1 C22_1 111.2(12) . . ?
N10_1 C18_1 C22_1 112.1(12) . . ?
O19_1 C18_1 H18_1 107.7 . . ?
N10_1 C18_1 H18_1 107.7 . . ?
C22_1 C18_1 H18_1 107.7 . . ?
C18_1 O19_1 C20_1 109.9(12) . . ?
O19_1 C20_1 C28_1 114.1(15) . . ?
O19_1 C20_1 C21_1 109.1(13) . . ?
C28_1 C20_1 C21_1 107.9(15) . . ?
O19_1 C20_1 H20_1 108.6 . . ?
C28_1 C20_1 H20_1 108.6 . . ?
C21_1 C20_1 H20_1 108.6 . . ?
O25_1 C21_1 C22_1 107.9(14) . . ?
O25_1 C21_1 C20_1 118.3(18) . . ?
C22_1 C21_1 C20_1 105.0(13) . . ?
O25_1 C21_1 H21_1 108.4 . . ?
C22_1 C21_1 H21_1 108.4 . . ?
C20_1 C21_1 H21_1 108.4 . . ?
O23_1 C22_1 C21_1 108.0(13) . . ?
O23_1 C22_1 C18_1 112.5(15) . . ?
C21_1 C22_1 C18_1 103.9(12) . . ?
O23_1 C22_1 H22_1 110.7 . . ?
C21_1 C22_1 H22_1 110.7 . . ?
C18_1 C22_1 H22_1 110.7 . . ?
C22_1 O23_1 C24_1 104.1(14) . . ?
C26_1 C24_1 O23_1 112(2) . . ?
C26_1 C24_1 O25_1 104(2) . . ?
O23_1 C24_1 O25_1 109.3(15) . . ?
C26_1 C24_1 C27_1 121(2) . . ?
O23_1 C24_1 C27_1 105.4(19) . . ?
O25_1 C24_1 C27_1 105(2) . . ?
C21_1 O25_1 C24_1 104.1(15) . . ?
C24_1 C26_1 H26A_1 109.5 . . ?
C24_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C24_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C24_1 C27_1 H27A_1 109.5 . . ?
C24_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C24_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
O29_1 C28_1 C20_1 107.2(16) . . ?
O29_1 C28_1 H28A_1 110.3 . . ?
C20_1 C28_1 H28A_1 110.3 . . ?
O29_1 C28_1 H28B_1 110.3 . . ?
C20_1 C28_1 H28B_1 110.3 . . ?
H28A_1 C28_1 H28B_1 108.5 . . ?
C28_1 O29_1 Si30_1 126.0(12) . . ?
O29_1 Si30_1 C31_1 109.1(8) . . ?
O29_1 Si30_1 C32_1 111.1(11) . . ?
C31_1 Si30_1 C32_1 112.8(12) . . ?
O29_1 Si30_1 C33_1 103.7(9) . . ?
C31_1 Si30_1 C33_1 110.8(11) . . ?
C32_1 Si30_1 C33_1 109.0(12) . . ?
Si30_1 C31_1 H31A_1 109.5 . . ?
Si30_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
Si30_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
Si30_1 C32_1 H32A_1 109.5 . . ?
Si30_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
Si30_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C35_1 C33_1 C36_1 109.9(18) . . ?
C35_1 C33_1 C34_1 107.0(18) . . ?
C36_1 C33_1 C34_1 106.7(19) . . ?
C35_1 C33_1 Si30_1 111.9(14) . . ?
C36_1 C33_1 Si30_1 110.3(14) . . ?
C34_1 C33_1 Si30_1 110.8(12) . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C33_1 C35_1 H35A_1 109.5 . . ?
C33_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C33_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C33_1 C36_1 H36A_1 109.5 . . ?
C33_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C33_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
O38_1 C37_1 C39_1 118(2) . . ?
O38_1 C37_1 C14_1 120.7(19) . . ?
C39_1 C37_1 C14_1 121(2) . . ?
C37_1 C39_1 H39A_1 109.5 . . ?
C37_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
C37_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C2_2 O1_2 Ba1 130.5(8) . . ?
O1_2 C2_2 N3_2 120.9(11) . . ?
O1_2 C2_2 C7_2 129.5(13) . . ?
N3_2 C2_2 C7_2 109.6(12) . . ?
C4_2 N3_2 C2_2 126.9(11) . . ?
C4_2 N3_2 H3_2 116.5 . . ?
C2_2 N3_2 H3_2 116.5 . . ?
N11_2 C4_2 N5_2 120.6(13) . . ?
N11_2 C4_2 N3_2 119.1(12) . . ?
N5_2 C4_2 N3_2 120.3(13) . . ?
C6_2 N5_2 C4_2 113.5(12) . . ?
N5_2 C6_2 C7_2 128.7(12) . . ?
N5_2 C6_2 N10_2 124.6(12) . . ?
C7_2 C6_2 N10_2 106.6(12) . . ?
C6_2 C7_2 N8_2 111.0(11) . . ?
C6_2 C7_2 C2_2 120.9(13) . . ?
N8_2 C7_2 C2_2 128.1(13) . . ?
C9_2 N8_2 C7_2 104.4(12) . . ?
N8_2 C9_2 N10_2 113.3(11) . . ?
N8_2 C9_2 C12_2 123.0(13) . . ?
N10_2 C9_2 C12_2 123.5(12) . . ?
C6_2 N10_2 C9_2 104.6(11) . . ?
C6_2 N10_2 C18_2 129.2(12) . . ?
C9_2 N10_2 C18_2 126.2(11) . . ?
C4_2 N11_2 H11A_2 120.0 . . ?
C4_2 N11_2 H11B_2 120.0 . . ?
H11A_2 N11_2 H11B_2 120.0 . . ?
C13_2 C12_2 C17_2 120.5(11) . . ?
C13_2 C12_2 C9_2 118.3(11) . . ?
C17_2 C12_2 C9_2 121.1(12) . . ?
C12_2 C13_2 C14_2 120.7(12) . . ?
C12_2 C13_2 H13_2 119.6 . . ?
C14_2 C13_2 H13_2 119.6 . . ?
C15_2 C14_2 C13_2 118.8(12) . . ?
C15_2 C14_2 C37_2 124.6(12) . . ?
C13_2 C14_2 C37_2 116.3(11) . . ?
C14_2 C15_2 C16_2 120.1(13) . . ?
C14_2 C15_2 H15_2 119.9 . . ?
C16_2 C15_2 H15_2 119.9 . . ?
C17_2 C16_2 C15_2 120.2(14) . . ?
C17_2 C16_2 H16_2 119.9 . . ?
C15_2 C16_2 H16_2 119.9 . . ?
C16_2 C17_2 C12_2 119.2(14) . . ?
C16_2 C17_2 H17_2 120.4 . . ?
C12_2 C17_2 H17_2 120.4 . . ?
O19_2 C18_2 N10_2 110.9(9) . . ?
O19_2 C18_2 C22_2 108.0(10) . . ?
N10_2 C18_2 C22_2 113.3(10) . . ?
O19_2 C18_2 H18_2 108.2 . . ?
N10_2 C18_2 H18_2 108.2 . . ?
C22_2 C18_2 H18_2 108.2 . . ?
C18_2 O19_2 C20_2 111.6(9) . . ?
O19_2 C20_2 C28_2 111.3(13) . . ?
O19_2 C20_2 C21_2 106.0(10) . . ?
C28_2 C20_2 C21_2 113.0(12) . . ?
O19_2 C20_2 H20_2 108.8 . . ?
C28_2 C20_2 H20_2 108.8 . . ?
C21_2 C20_2 H20_2 108.8 . . ?
O25_2 C21_2 C20_2 114.8(12) . . ?
O25_2 C21_2 C22_2 103.5(10) . . ?
C20_2 C21_2 C22_2 106.7(11) . . ?
O25_2 C21_2 H21_2 110.5 . . ?
C20_2 C21_2 H21_2 110.5 . . ?
C22_2 C21_2 H21_2 110.5 . . ?
O23_2 C22_2 C21_2 106.2(10) . . ?
O23_2 C22_2 C18_2 114.1(10) . . ?
C21_2 C22_2 C18_2 105.0(9) . . ?
O23_2 C22_2 H22_2 110.4 . . ?
C21_2 C22_2 H22_2 110.4 . . ?
C18_2 C22_2 H22_2 110.4 . . ?
C22_2 O23_2 C24_2 107.8(9) . . ?
O25_2 C24_2 O23_2 104.9(10) . . ?
O25_2 C24_2 C27_2 109.3(13) . . ?
O23_2 C24_2 C27_2 107.7(12) . . ?
O25_2 C24_2 C26_2 110.6(12) . . ?
O23_2 C24_2 C26_2 110.3(13) . . ?
C27_2 C24_2 C26_2 113.7(13) . . ?
C21_2 O25_2 C24_2 110.0(10) . . ?
C24_2 C26_2 H26A_2 109.5 . . ?
C24_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C24_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C24_2 C27_2 H27A_2 109.5 . . ?
C24_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
C24_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
O29_2 C28_2 C20_2 109.4(13) . . ?
O29_2 C28_2 H28A_2 109.8 . . ?
C20_2 C28_2 H28A_2 109.8 . . ?
O29_2 C28_2 H28B_2 109.8 . . ?
C20_2 C28_2 H28B_2 109.8 . . ?
H28A_2 C28_2 H28B_2 108.3 . . ?
C28_2 O29_2 Si30_2 137.4(12) . . ?
O29_2 Si30_2 C31_2 111.5(10) . . ?
O29_2 Si30_2 C33_2 111.3(8) . . ?
C31_2 Si30_2 C33_2 113.2(10) . . ?
O29_2 Si30_2 C32_2 106.5(8) . . ?
C31_2 Si30_2 C32_2 105.9(10) . . ?
C33_2 Si30_2 C32_2 108.0(10) . . ?
Si30_2 C31_2 H31A_2 109.5 . . ?
Si30_2 C31_2 H31B_2 109.5 . . ?
H31A_2 C31_2 H31B_2 109.5 . . ?
Si30_2 C31_2 H31C_2 109.5 . . ?
H31A_2 C31_2 H31C_2 109.5 . . ?
H31B_2 C31_2 H31C_2 109.5 . . ?
Si30_2 C32_2 H32A_2 109.5 . . ?
Si30_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
Si30_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C35_2 C33_2 C34_2 109.2(17) . . ?
C35_2 C33_2 C36_2 111.3(15) . . ?
C34_2 C33_2 C36_2 111.9(16) . . ?
C35_2 C33_2 Si30_2 108.5(12) . . ?
C34_2 C33_2 Si30_2 105.8(12) . . ?
C36_2 C33_2 Si30_2 109.9(12) . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C33_2 C35_2 H35A_2 109.5 . . ?
C33_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35B_2 109.5 . . ?
C33_2 C35_2 H35C_2 109.5 . . ?
H35A_2 C35_2 H35C_2 109.5 . . ?
H35B_2 C35_2 H35C_2 109.5 . . ?
C33_2 C36_2 H36A_2 109.5 . . ?
C33_2 C36_2 H36B_2 109.5 . . ?
H36A_2 C36_2 H36B_2 109.5 . . ?
C33_2 C36_2 H36C_2 109.5 . . ?
H36A_2 C36_2 H36C_2 109.5 . . ?
H36B_2 C36_2 H36C_2 109.5 . . ?
O38_2 C37_2 C14_2 122.3(12) . . ?
O38_2 C37_2 C39_2 119.6(15) . . ?
C14_2 C37_2 C39_2 118.1(15) . . ?
C37_2 C39_2 H39A_2 109.5 . . ?
C37_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
C37_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
C2_3 O1_3 Ba1 131.3(8) . . ?
O1_3 C2_3 N3_3 122.7(13) . . ?
O1_3 C2_3 C7_3 127.6(12) . . ?
N3_3 C2_3 C7_3 109.7(11) . . ?
C4_3 N3_3 C2_3 126.7(12) . . ?
C4_3 N3_3 H3_3 116.7 . . ?
C2_3 N3_3 H3_3 116.7 . . ?
N5_3 C4_3 N11_3 118.1(12) . . ?
N5_3 C4_3 N3_3 122.9(13) . . ?
N11_3 C4_3 N3_3 119.0(14) . . ?
C4_3 N5_3 C6_3 113.0(11) . . ?
C7_3 C6_3 N5_3 127.5(13) . . ?
C7_3 C6_3 N10_3 107.5(12) . . ?
N5_3 C6_3 N10_3 124.9(11) . . ?
C6_3 C7_3 N8_3 112.4(12) . . ?
C6_3 C7_3 C2_3 120.1(13) . . ?
N8_3 C7_3 C2_3 127.5(11) . . ?
C9_3 N8_3 C7_3 103.6(10) . . ?
N8_3 C9_3 N10_3 111.9(11) . . ?
N8_3 C9_3 C12_3 122.3(11) . . ?
N10_3 C9_3 C12_3 125.8(11) . . ?
C6_3 N10_3 C9_3 104.6(10) . . ?
C6_3 N10_3 C18_3 131.4(11) . . ?
C9_3 N10_3 C18_3 123.6(11) . . ?
C4_3 N11_3 H11A_3 120.0 . . ?
C4_3 N11_3 H11B_3 120.0 . . ?
H11A_3 N11_3 H11B_3 120.0 . . ?
C13_3 C12_3 C17_3 119.6(12) . . ?
C13_3 C12_3 C9_3 118.0(11) . . ?
C17_3 C12_3 C9_3 122.2(12) . . ?
C12_3 C13_3 C14_3 122.2(13) . . ?
C12_3 C13_3 H13_3 118.9 . . ?
C14_3 C13_3 H13_3 118.9 . . ?
C15_3 C14_3 C13_3 115.9(12) . . ?
C15_3 C14_3 C37_3 125.1(13) . . ?
C13_3 C14_3 C37_3 118.5(13) . . ?
C16_3 C15_3 C14_3 124.6(14) . . ?
C16_3 C15_3 H15_3 117.7 . . ?
C14_3 C15_3 H15_3 117.7 . . ?
C15_3 C16_3 C17_3 117.5(13) . . ?
C15_3 C16_3 H16_3 121.3 . . ?
C17_3 C16_3 H16_3 121.3 . . ?
C12_3 C17_3 C16_3 119.8(13) . . ?
C12_3 C17_3 H17_3 120.1 . . ?
C16_3 C17_3 H17_3 120.1 . . ?
O19_3 C18_3 N10_3 111.2(10) . . ?
O19_3 C18_3 C22_3 108.2(10) . . ?
N10_3 C18_3 C22_3 113.9(11) . . ?
O19_3 C18_3 H18_3 107.8 . . ?
N10_3 C18_3 H18_3 107.8 . . ?
C22_3 C18_3 H18_3 107.8 . . ?
C18_3 O19_3 C20_3 108.8(11) . . ?
O19_3 C20_3 C28_3 112.5(13) . . ?
O19_3 C20_3 C21_3 107.1(10) . . ?
C28_3 C20_3 C21_3 108.3(14) . . ?
O19_3 C20_3 H20_3 109.7 . . ?
C28_3 C20_3 H20_3 109.7 . . ?
C21_3 C20_3 H20_3 109.7 . . ?
O25_3 C21_3 C20_3 109.2(13) . . ?
O25_3 C21_3 C22_3 104.3(11) . . ?
C20_3 C21_3 C22_3 105.0(11) . . ?
O25_3 C21_3 H21_3 112.6 . . ?
C20_3 C21_3 H21_3 112.6 . . ?
C22_3 C21_3 H21_3 112.6 . . ?
O23_3 C22_3 C21_3 105.2(10) . . ?
O23_3 C22_3 C18_3 107.5(12) . . ?
C21_3 C22_3 C18_3 105.0(11) . . ?
O23_3 C22_3 H22_3 112.8 . . ?
C21_3 C22_3 H22_3 112.8 . . ?
C18_3 C22_3 H22_3 112.8 . . ?
C24_3 O23_3 C22_3 107.7(10) . . ?
O25_3 C24_3 O23_3 104.4(11) . . ?
O25_3 C24_3 C27_3 111.5(15) . . ?
O23_3 C24_3 C27_3 108.8(17) . . ?
O25_3 C24_3 C26_3 109.6(18) . . ?
O23_3 C24_3 C26_3 110.3(14) . . ?
C27_3 C24_3 C26_3 111.9(18) . . ?
C21_3 O25_3 C24_3 108.8(11) . . ?
C24_3 C26_3 H26A_3 109.5 . . ?
C24_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
C24_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C24_3 C27_3 H27A_3 109.5 . . ?
C24_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
C24_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
O29_3^a C28_3 C20_3 126.3(15) . . ?
O29_3^b C28_3 C20_3 110.8(17) . . ?
O29_3^a C28_3 H28A_3^a 105.7 . . ?
C20_3 C28_3 H28A_3^a 105.7 . . ?
O29_3^a C28_3 H28B_3^a 105.7 . . ?
C20_3 C28_3 H28B_3^a 105.7 . . ?
H28A_3^a C28_3 H28B_3^a 106.2 . . ?
O29_3^b C28_3 H28A_3^b 109.5 . . ?
C20_3 C28_3 H28A_3^b 109.5 . . ?
O29_3^b C28_3 H28B_3^b 109.5 . . ?
C20_3 C28_3 H28B_3^b 109.5 . . ?
H28A_3^b C28_3 H28B_3^b 108.1 . . ?
C28_3 O29_3^a Si30_3^a 130.7(14) . . ?
O29_3^a Si30_3^a C33_3^a 108.5(12) . . ?
O29_3^a Si30_3^a C32_3^a 104.8(11) . . ?
C33_3^a Si30_3^a C32_3^a 109.0(12) . . ?
O29_3^a Si30_3^a C31_3^a 114.7(14) . . ?
C33_3^a Si30_3^a C31_3^a 110.8(12) . . ?
C32_3^a Si30_3^a C31_3^a 108.7(15) . . ?
Si30_3^a C31_3^a H31A_3^a 109.5 . . ?
Si30_3^a C31_3^a H31B_3^a 109.5 . . ?
H31A_3^a C31_3^a H31B_3^a 109.5 . . ?
Si30_3^a C31_3^a H31C_3^a 109.5 . . ?
H31A_3^a C31_3^a H31C_3^a 109.5 . . ?
H31B_3^a C31_3^a H31C_3^a 109.5 . . ?
Si30_3^a C32_3^a H32A_3^a 109.5 . . ?
Si30_3^a C32_3^a H32B_3^a 109.5 . . ?
H32A_3^a C32_3^a H32B_3^a 109.5 . . ?
Si30_3^a C32_3^a H32C_3^a 109.5 . . ?
H32A_3^a C32_3^a H32C_3^a 109.5 . . ?
H32B_3^a C32_3^a H32C_3^a 109.5 . . ?
C34_3^a C33_3^a C36_3^a 108(2) . . ?
C34_3^a C33_3^a C35_3^a 109(2) . . ?
C36_3^a C33_3^a C35_3^a 111(2) . . ?
C34_3^a C33_3^a Si30_3^a 107.9(14) . . ?
C36_3^a C33_3^a Si30_3^a 109.8(15) . . ?
C35_3^a C33_3^a Si30_3^a 111.1(13) . . ?
C33_3^a C34_3^a H34A_3^a 109.5 . . ?
C33_3^a C34_3^a H34B_3^a 109.5 . . ?
H34A_3^a C34_3^a H34B_3^a 109.5 . . ?
C33_3^a C34_3^a H34C_3^a 109.5 . . ?
H34A_3^a C34_3^a H34C_3^a 109.5 . . ?
H34B_3^a C34_3^a H34C_3^a 109.5 . . ?
C33_3^a C35_3^a H35A_3^a 109.5 . . ?
C33_3^a C35_3^a H35B_3^a 109.5 . . ?
H35A_3^a C35_3^a H35B_3^a 109.5 . . ?
C33_3^a C35_3^a H35C_3^a 109.5 . . ?
H35A_3^a C35_3^a H35C_3^a 109.5 . . ?
H35B_3^a C35_3^a H35C_3^a 109.5 . . ?
C33_3^a C36_3^a H36A_3^a 109.5 . . ?
C33_3^a C36_3^a H36B_3^a 109.5 . . ?
H36A_3^a C36_3^a H36B_3^a 109.5 . . ?
C33_3^a C36_3^a H36C_3^a 109.5 . . ?
H36A_3^a C36_3^a H36C_3^a 109.5 . . ?
H36B_3^a C36_3^a H36C_3^a 109.5 . . ?
C28_3 O29_3^b Si30_3^b 119.4(17) . . ?
O29_3^b Si30_3^b C33_3^b 108.7(15) . . ?
O29_3^b Si30_3^b C32_3^b 111.2(15) . . ?
C33_3^b Si30_3^b C32_3^b 112.1(15) . . ?
O29_3^b Si30_3^b C31_3^b 103.1(17) . . ?
C33_3^b Si30_3^b C31_3^b 109.6(15) . . ?
C32_3^b Si30_3^b C31_3^b 111.7(18) . . ?
Si30_3^b C31_3^b H31D_3^b 109.5 . . ?
Si30_3^b C31_3^b H31E_3^b 109.5 . . ?
H31D_3^b C31_3^b H31E_3^b 109.5 . . ?
Si30_3^b C31_3^b H31F_3^b 109.5 . . ?
H31D_3^b C31_3^b H31F_3^b 109.5 . . ?
H31E_3^b C31_3^b H31F_3^b 109.5 . . ?
Si30_3^b C32_3^b H32D_3^b 109.5 . . ?
Si30_3^b C32_3^b H32E_3^b 109.5 . . ?
H32D_3^b C32_3^b H32E_3^b 109.5 . . ?
Si30_3^b C32_3^b H32F_3^b 109.5 . . ?
H32D_3^b C32_3^b H32F_3^b 109.5 . . ?
H32E_3^b C32_3^b H32F_3^b 109.5 . . ?
C35_3^b C33_3^b C36_3^b 112(2) . . ?
C35_3^b C33_3^b C34_3^b 107(2) . . ?
C36_3^b C33_3^b C34_3^b 111(2) . . ?
C35_3^b C33_3^b Si30_3^b 107.6(16) . . ?
C36_3^b C33_3^b Si30_3^b 107.9(16) . . ?
C34_3^b C33_3^b Si30_3^b 110.9(17) . . ?
C33_3^b C34_3^b H34D_3^b 109.5 . . ?
C33_3^b C34_3^b H34E_3^b 109.5 . . ?
H34D_3^b C34_3^b H34E_3^b 109.5 . . ?
C33_3^b C34_3^b H34F_3^b 109.5 . . ?
H34D_3^b C34_3^b H34F_3^b 109.5 . . ?
H34E_3^b C34_3^b H34F_3^b 109.5 . . ?
C33_3^b C35_3^b H35D_3^b 109.5 . . ?
C33_3^b C35_3^b H35E_3^b 109.5 . . ?
H35D_3^b C35_3^b H35E_3^b 109.5 . . ?
C33_3^b C35_3^b H35F_3^b 109.5 . . ?
H35D_3^b C35_3^b H35F_3^b 109.5 . . ?
H35E_3^b C35_3^b H35F_3^b 109.5 . . ?
C33_3^b C36_3^b H36D_3^b 109.5 . . ?
C33_3^b C36_3^b H36E_3^b 109.5 . . ?
H36D_3^b C36_3^b H36E_3^b 109.5 . . ?
C33_3^b C36_3^b H36F_3^b 109.5 . . ?
H36D_3^b C36_3^b H36F_3^b 109.5 . . ?
H36E_3^b C36_3^b H36F_3^b 109.5 . . ?
O38_3 C37_3 C14_3 122.0(14) . . ?
O38_3 C37_3 C39_3 115.4(15) . . ?
C14_3 C37_3 C39_3 122.6(15) . . ?
C37_3 C39_3 H39A_3 109.5 . . ?
C37_3 C39_3 H39B_3 109.5 . . ?
H39A_3 C39_3 H39B_3 109.5 . . ?
C37_3 C39_3 H39C_3 109.5 . . ?
H39A_3 C39_3 H39C_3 109.5 . . ?
H39B_3 C39_3 H39C_3 109.5 . . ?
C2_4 O1_4 Ba1 128.3(8) . . ?
O1_4 C2_4 N3_4 121.4(13) . . ?
O1_4 C2_4 C7_4 126.6(14) . . ?
N3_4 C2_4 C7_4 111.9(13) . . ?
C4_4 N3_4 C2_4 126.6(13) . . ?
C4_4 N3_4 H3_4 116.7 . . ?
C2_4 N3_4 H3_4 116.7 . . ?
N5_4 C4_4 N3_4 123.4(14) . . ?
N5_4 C4_4 N11_4 118.6(14) . . ?
N3_4 C4_4 N11_4 118.0(13) . . ?
C4_4 N5_4 C6_4 112.7(13) . . ?
N5_4 C6_4 N10_4 127.0(14) . . ?
N5_4 C6_4 C7_4 126.7(13) . . ?
N10_4 C6_4 C7_4 106.3(14) . . ?
N8_4 C7_4 C6_4 110.5(13) . . ?
N8_4 C7_4 C2_4 130.8(14) . . ?
C6_4 C7_4 C2_4 118.7(14) . . ?
C9_4 N8_4 C7_4 105.3(13) . . ?
N8_4 C9_4 N10_4 112.1(12) . . ?
N8_4 C9_4 C12_4 125.3(15) . . ?
N10_4 C9_4 C12_4 122.2(13) . . ?
C6_4 N10_4 C9_4 105.7(11) . . ?
C6_4 N10_4 C18_4 129.3(14) . . ?
C9_4 N10_4 C18_4 124.9(12) . . ?
C4_4 N11_4 H11A_4 120.0 . . ?
C4_4 N11_4 H11B_4 120.0 . . ?
H11A_4 N11_4 H11B_4 120.0 . . ?
C13_4 C12_4 C17_4 118.8(14) . . ?
C13_4 C12_4 C9_4 124.4(16) . . ?
C17_4 C12_4 C9_4 116.7(14) . . ?
C12_4 C13_4 C14_4 125.6(17) . . ?
C12_4 C13_4 H13_4 117.2 . . ?
C14_4 C13_4 H13_4 117.2 . . ?
C13_4 C14_4 C15_4 114.3(15) . . ?
C13_4 C14_4 C37_4 121.1(18) . . ?
C15_4 C14_4 C37_4 124.0(17) . . ?
C16_4 C15_4 C14_4 122.2(17) . . ?
C16_4 C15_4 H15_4 118.9 . . ?
C14_4 C15_4 H15_4 118.9 . . ?
C15_4 C16_4 C17_4 119.2(18) . . ?
C15_4 C16_4 H16_4 120.4 . . ?
C17_4 C16_4 H16_4 120.4 . . ?
C12_4 C17_4 C16_4 119.6(17) . . ?
C12_4 C17_4 H17_4 120.2 . . ?
C16_4 C17_4 H17_4 120.2 . . ?
O19_4 C18_4 N10_4 110.6(13) . . ?
O19_4 C18_4 C22_4 106.0(12) . . ?
N10_4 C18_4 C22_4 113.7(12) . . ?
O19_4 C18_4 H18_4 108.8 . . ?
N10_4 C18_4 H18_4 108.8 . . ?
C22_4 C18_4 H18_4 108.8 . . ?
C18_4 O19_4 C20_4 110.2(13) . . ?
O19_4 C20_4 C28_4 108.8(16) . . ?
O19_4 C20_4 C21_4 109.0(13) . . ?
C28_4 C20_4 C21_4 112.5(15) . . ?
O19_4 C20_4 H20_4 108.8 . . ?
C28_4 C20_4 H20_4 108.8 . . ?
C21_4 C20_4 H20_4 108.8 . . ?
O25_4 C21_4 C20_4 114.5(14) . . ?
O25_4 C21_4 C22_4 102.5(12) . . ?
C20_4 C21_4 C22_4 103.0(13) . . ?
O25_4 C21_4 H21_4 112.0 . . ?
C20_4 C21_4 H21_4 112.0 . . ?
C22_4 C21_4 H21_4 112.0 . . ?
O23_4 C22_4 C18_4 111.1(13) . . ?
O23_4 C22_4 C21_4 106.2(11) . . ?
C18_4 C22_4 C21_4 107.6(13) . . ?
O23_4 C22_4 H22_4 110.6 . . ?
C18_4 C22_4 H22_4 110.6 . . ?
C21_4 C22_4 H22_4 110.6 . . ?
C22_4 O23_4 C24_4 109.9(12) . . ?
O25_4 C24_4 O23_4 103.3(12) . . ?
O25_4 C24_4 C27_4 109.7(16) . . ?
O23_4 C24_4 C27_4 106.0(15) . . ?
O25_4 C24_4 C26_4 112.0(18) . . ?
O23_4 C24_4 C26_4 109.6(16) . . ?
C27_4 C24_4 C26_4 115.3(16) . . ?
C21_4 O25_4 C24_4 112.8(12) . . ?
C24_4 C26_4 H26A_4 109.5 . . ?
C24_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
C24_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
C24_4 C27_4 H27A_4 109.5 . . ?
C24_4 C27_4 H27B_4 109.5 . . ?
H27A_4 C27_4 H27B_4 109.5 . . ?
C24_4 C27_4 H27C_4 109.5 . . ?
H27A_4 C27_4 H27C_4 109.5 . . ?
H27B_4 C27_4 H27C_4 109.5 . . ?
O29_4 C28_4 C20_4 113.3(17) . . ?
O29_4 C28_4 H28A_4 108.9 . . ?
C20_4 C28_4 H28A_4 108.9 . . ?
O29_4 C28_4 H28B_4 108.9 . . ?
C20_4 C28_4 H28B_4 108.9 . . ?
H28A_4 C28_4 H28B_4 107.7 . . ?
C28_4 O29_4 Si30_4 132.4(16) . . ?
O29_4 Si30_4 C33_4 108.6(13) . . ?
O29_4 Si30_4 C32_4 114.4(12) . . ?
C33_4 Si30_4 C32_4 116.3(13) . . ?
O29_4 Si30_4 C31_4 102.5(14) . . ?
C33_4 Si30_4 C31_4 109.5(13) . . ?
C32_4 Si30_4 C31_4 104.4(16) . . ?
Si30_4 C31_4 H31A_4 109.5 . . ?
Si30_4 C31_4 H31B_4 109.5 . . ?
H31A_4 C31_4 H31B_4 109.5 . . ?
Si30_4 C31_4 H31C_4 109.5 . . ?
H31A_4 C31_4 H31C_4 109.5 . . ?
H31B_4 C31_4 H31C_4 109.5 . . ?
Si30_4 C32_4 H32A_4 109.5 . . ?
Si30_4 C32_4 H32B_4 109.5 . . ?
H32A_4 C32_4 H32B_4 109.5 . . ?
Si30_4 C32_4 H32C_4 109.5 . . ?
H32A_4 C32_4 H32C_4 109.5 . . ?
H32B_4 C32_4 H32C_4 109.5 . . ?
C34_4 C33_4 C35_4 114(2) . . ?
C34_4 C33_4 C36_4 109(2) . . ?
C35_4 C33_4 C36_4 109(2) . . ?
C34_4 C33_4 Si30_4 112.2(14) . . ?
C35_4 C33_4 Si30_4 105.0(14) . . ?
C36_4 C33_4 Si30_4 108.0(15) . . ?
C33_4 C34_4 H34A_4 109.5 . . ?
C33_4 C34_4 H34B_4 109.5 . . ?
H34A_4 C34_4 H34B_4 109.5 . . ?
C33_4 C34_4 H34C_4 109.5 . . ?
H34A_4 C34_4 H34C_4 109.5 . . ?
H34B_4 C34_4 H34C_4 109.5 . . ?
C33_4 C35_4 H35A_4 109.5 . . ?
C33_4 C35_4 H35B_4 109.5 . . ?
H35A_4 C35_4 H35B_4 109.5 . . ?
C33_4 C35_4 H35C_4 109.5 . . ?
H35A_4 C35_4 H35C_4 109.5 . . ?
H35B_4 C35_4 H35C_4 109.5 . . ?
C33_4 C36_4 H36A_4 109.5 . . ?
C33_4 C36_4 H36B_4 109.5 . . ?
H36A_4 C36_4 H36B_4 109.5 . . ?
C33_4 C36_4 H36C_4 109.5 . . ?
H36A_4 C36_4 H36C_4 109.5 . . ?
H36B_4 C36_4 H36C_4 109.5 . . ?
O38_4 C37_4 C14_4 115(2) . . ?
O38_4 C37_4 C39_4 119(2) . . ?
C14_4 C37_4 C39_4 125.7(18) . . ?
C37_4 C39_4 H39A_4 109.5 . . ?
C37_4 C39_4 H39B_4 109.5 . . ?
H39A_4 C39_4 H39B_4 109.5 . . ?
C37_4 C39_4 H39C_4 109.5 . . ?
H39A_4 C39_4 H39C_4 109.5 . . ?
H39B_4 C39_4 H39C_4 109.5 . . ?
C2_5 O1_5 Ba1 131.7(8) . . ?
O1_5 C2_5 N3_5 124.0(12) . . ?
O1_5 C2_5 C7_5 126.3(13) . . ?
N3_5 C2_5 C7_5 109.7(12) . . ?
C4_5 N3_5 C2_5 127.2(12) . . ?
C4_5 N3_5 H3_5 116.4 . . ?
C2_5 N3_5 H3_5 116.4 . . ?
N5_5 C4_5 N11_5 120.2(15) . . ?
N5_5 C4_5 N3_5 122.5(14) . . ?
N11_5 C4_5 N3_5 117.2(14) . . ?
C4_5 N5_5 C6_5 115.5(13) . . ?
N5_5 C6_5 N10_5 128.5(13) . . ?
N5_5 C6_5 C7_5 124.8(13) . . ?
N10_5 C6_5 C7_5 106.7(12) . . ?
N8_5 C7_5 C6_5 110.0(11) . . ?
N8_5 C7_5 C2_5 129.5(13) . . ?
C6_5 C7_5 C2_5 120.5(13) . . ?
C9_5 N8_5 C7_5 103.3(11) . . ?
N8_5 C9_5 N10_5 114.9(11) . . ?
N8_5 C9_5 C12_5 120.4(13) . . ?
N10_5 C9_5 C12_5 124.6(13) . . ?
C6_5 N10_5 C9_5 105.1(11) . . ?
C6_5 N10_5 C18_5 128.0(13) . . ?
C9_5 N10_5 C18_5 126.8(12) . . ?
C4_5 N11_5 H11A_5 120.0 . . ?
C4_5 N11_5 H11B_5 120.0 . . ?
H11A_5 N11_5 H11B_5 120.0 . . ?
C13_5 C12_5 C17_5 119.7(12) . . ?
C13_5 C12_5 C9_5 117.9(11) . . ?
C17_5 C12_5 C9_5 122.4(12) . . ?
C12_5 C13_5 C14_5 122.3(12) . . ?
C12_5 C13_5 H13_5 118.9 . . ?
C14_5 C13_5 H13_5 118.9 . . ?
C13_5 C14_5 C15_5 118.7(12) . . ?
C13_5 C14_5 C37_5 119.7(12) . . ?
C15_5 C14_5 C37_5 121.5(12) . . ?
C16_5 C15_5 C14_5 119.1(13) . . ?
C16_5 C15_5 H15_5 120.4 . . ?
C14_5 C15_5 H15_5 120.4 . . ?
C17_5 C16_5 C15_5 120.2(13) . . ?
C17_5 C16_5 H16_5 119.9 . . ?
C15_5 C16_5 H16_5 119.9 . . ?
C16_5 C17_5 C12_5 119.6(13) . . ?
C16_5 C17_5 H17_5 120.2 . . ?
C12_5 C17_5 H17_5 120.2 . . ?
O19_5 C18_5 N10_5 110.2(14) . . ?
O19_5 C18_5 C22_5 108.4(13) . . ?
N10_5 C18_5 C22_5 112.7(12) . . ?
O19_5 C18_5 H18_5 108.5 . . ?
N10_5 C18_5 H18_5 108.5 . . ?
C22_5 C18_5 H18_5 108.5 . . ?
C18_5 O19_5 C20_5 108.3(13) . . ?
O19_5 C20_5 C28_5 108.7(17) . . ?
O19_5 C20_5 C21_5 110.0(14) . . ?
C28_5 C20_5 C21_5 111.6(18) . . ?
O19_5 C20_5 H20_5 108.8 . . ?
C28_5 C20_5 H20_5 108.8 . . ?
C21_5 C20_5 H20_5 108.8 . . ?
O25_5 C21_5 C22_5 104.9(15) . . ?
O25_5 C21_5 C20_5 111.2(19) . . ?
C22_5 C21_5 C20_5 102.6(15) . . ?
O25_5 C21_5 H21_5 112.5 . . ?
C22_5 C21_5 H21_5 112.5 . . ?
C20_5 C21_5 H21_5 112.5 . . ?
O23_5 C22_5 C21_5 106.8(14) . . ?
O23_5 C22_5 C18_5 115.3(18) . . ?
C21_5 C22_5 C18_5 108.9(15) . . ?
O23_5 C22_5 H22_5 108.5 . . ?
C21_5 C22_5 H22_5 108.5 . . ?
C18_5 C22_5 H22_5 108.5 . . ?
C24_5 O23_5 C22_5 109.9(17) . . ?
O23_5 C24_5 O25_5 106.0(16) . . ?
O23_5 C24_5 C26_5 110(3) . . ?
O25_5 C24_5 C26_5 115(3) . . ?
O23_5 C24_5 C27_5 105(2) . . ?
O25_5 C24_5 C27_5 110(2) . . ?
C26_5 C24_5 C27_5 110(2) . . ?
C24_5 O25_5 C21_5 111.2(16) . . ?
C24_5 C26_5 H26A_5 109.5 . . ?
C24_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
C24_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
C24_5 C27_5 H27A_5 109.5 . . ?
C24_5 C27_5 H27B_5 109.5 . . ?
H27A_5 C27_5 H27B_5 109.5 . . ?
C24_5 C27_5 H27C_5 109.5 . . ?
H27A_5 C27_5 H27C_5 109.5 . . ?
H27B_5 C27_5 H27C_5 109.5 . . ?
O29_5^a C28_5 C20_5 105(2) . . ?
O29_5^b C28_5 C20_5 112(2) . . ?
O29_5^a C28_5 H28A_5^a 110.7 . . ?
C20_5 C28_5 H28A_5^a 110.7 . . ?
O29_5^a C28_5 H28B_5^a 110.7 . . ?
C20_5 C28_5 H28B_5^a 110.7 . . ?
H28A_5^a C28_5 H28B_5^a 108.8 . . ?
O29_5^b C28_5 H28A_5^b 109.2 . . ?
C20_5 C28_5 H28A_5^b 109.2 . . ?
O29_5^b C28_5 H28B_5^b 109.2 . . ?
C20_5 C28_5 H28B_5^b 109.2 . . ?
H28A_5^b C28_5 H28B_5^b 107.9 . . ?
O29_5^a Si30_5^a C32_5^a 113.5(15) . . ?
O29_5^a Si30_5^a C33_5^a 110.6(17) . . ?
C32_5^a Si30_5^a C33_5^a 114.7(15) . . ?
O29_5^a Si30_5^a C31_5^a 104.0(18) . . ?
C32_5^a Si30_5^a C31_5^a 105.5(18) . . ?
C33_5^a Si30_5^a C31_5^a 107.6(15) . . ?
C28_5 O29_5^a Si30_5^a 127(2) . . ?
Si30_5^a C31_5^a H31A_5^a 109.5 . . ?
Si30_5^a C31_5^a H31B_5^a 109.5 . . ?
H31A_5^a C31_5^a H31B_5^a 109.5 . . ?
Si30_5^a C31_5^a H31C_5^a 109.5 . . ?
H31A_5^a C31_5^a H31C_5^a 109.5 . . ?
H31B_5^a C31_5^a H31C_5^a 109.5 . . ?
Si30_5^a C32_5^a H32A_5^a 109.5 . . ?
Si30_5^a C32_5^a H32B_5^a 109.5 . . ?
H32A_5^a C32_5^a H32B_5^a 109.5 . . ?
Si30_5^a C32_5^a H32C_5^a 109.5 . . ?
H32A_5^a C32_5^a H32C_5^a 109.5 . . ?
H32B_5^a C32_5^a H32C_5^a 109.5 . . ?
C34_5^a C33_5^a C35_5^a 109(3) . . ?
C34_5^a C33_5^a C36_5^a 112(3) . . ?
C35_5^a C33_5^a C36_5^a 110(3) . . ?
C34_5^a C33_5^a Si30_5^a 111.6(17) . . ?
C35_5^a C33_5^a Si30_5^a 104.7(16) . . ?
C36_5^a C33_5^a Si30_5^a 109.7(17) . . ?
C33_5^a C34_5^a H34A_5^a 109.5 . . ?
C33_5^a C34_5^a H34B_5^a 109.5 . . ?
H34A_5^a C34_5^a H34B_5^a 109.5 . . ?
C33_5^a C34_5^a H34C_5^a 109.5 . . ?
H34A_5^a C34_5^a H34C_5^a 109.5 . . ?
H34B_5^a C34_5^a H34C_5^a 109.5 . . ?
C33_5^a C35_5^a H35A_5^a 109.5 . . ?
C33_5^a C35_5^a H35B_5^a 109.5 . . ?
H35A_5^a C35_5^a H35B_5^a 109.5 . . ?
C33_5^a C35_5^a H35C_5^a 109.5 . . ?
H35A_5^a C35_5^a H35C_5^a 109.5 . . ?
H35B_5^a C35_5^a H35C_5^a 109.5 . . ?
C33_5^a C36_5^a H36A_5^a 109.5 . . ?
C33_5^a C36_5^a H36B_5^a 109.5 . . ?
H36A_5^a C36_5^a H36B_5^a 109.5 . . ?
C33_5^a C36_5^a H36C_5^a 109.5 . . ?
H36A_5^a C36_5^a H36C_5^a 109.5 . . ?
H36B_5^a C36_5^a H36C_5^a 109.5 . . ?
O29_5^b Si30_5^b C32_5^b 111(2) . . ?
O29_5^b Si30_5^b C33_5^b 104.6(17) . . ?
C32_5^b Si30_5^b C33_5^b 111.8(17) . . ?
O29_5^b Si30_5^b C31_5^b 106(2) . . ?
C32_5^b Si30_5^b C31_5^b 112(2) . . ?
C33_5^b Si30_5^b C31_5^b 110.8(17) . . ?
C28_5 O29_5^b Si30_5^b 132(3) . . ?
Si30_5^b C31_5^b H31D_5^b 109.5 . . ?
Si30_5^b C31_5^b H31E_5^b 109.5 . . ?
H31D_5^b C31_5^b H31E_5^b 109.5 . . ?
Si30_5^b C31_5^b H31F_5^b 109.5 . . ?
H31D_5^b C31_5^b H31F_5^b 109.5 . . ?
H31E_5^b C31_5^b H31F_5^b 109.5 . . ?
Si30_5^b C32_5^b H32D_5^b 109.5 . . ?
Si30_5^b C32_5^b H32E_5^b 109.5 . . ?
H32D_5^b C32_5^b H32E_5^b 109.5 . . ?
Si30_5^b C32_5^b H32F_5^b 109.5 . . ?
H32D_5^b C32_5^b H32F_5^b 109.5 . . ?
H32E_5^b C32_5^b H32F_5^b 109.5 . . ?
C35_5^b C33_5^b C34_5^b 110(3) . . ?
C35_5^b C33_5^b C36_5^b 110(3) . . ?
C34_5^b C33_5^b C36_5^b 109(3) . . ?
C35_5^b C33_5^b Si30_5^b 109.6(18) . . ?
C34_5^b C33_5^b Si30_5^b 111.6(18) . . ?
C36_5^b C33_5^b Si30_5^b 107.4(18) . . ?
C33_5^b C34_5^b H34D_5^b 109.5 . . ?
C33_5^b C34_5^b H34E_5^b 109.5 . . ?
H34D_5^b C34_5^b H34E_5^b 109.5 . . ?
C33_5^b C34_5^b H34F_5^b 109.5 . . ?
H34D_5^b C34_5^b H34F_5^b 109.5 . . ?
H34E_5^b C34_5^b H34F_5^b 109.5 . . ?
C33_5^b C35_5^b H35D_5^b 109.5 . . ?
C33_5^b C35_5^b H35E_5^b 109.5 . . ?
H35D_5^b C35_5^b H35E_5^b 109.5 . . ?
C33_5^b C35_5^b H35F_5^b 109.5 . . ?
H35D_5^b C35_5^b H35F_5^b 109.5 . . ?
H35E_5^b C35_5^b H35F_5^b 109.5 . . ?
C33_5^b C36_5^b H36D_5^b 109.5 . . ?
C33_5^b C36_5^b H36E_5^b 109.5 . . ?
H36D_5^b C36_5^b H36E_5^b 109.5 . . ?
C33_5^b C36_5^b H36F_5^b 109.5 . . ?
H36D_5^b C36_5^b H36F_5^b 109.5 . . ?
H36E_5^b C36_5^b H36F_5^b 109.5 . . ?
O38_5 C37_5 C39_5 121.7(15) . . ?
O38_5 C37_5 C14_5 118.3(13) . . ?
C39_5 C37_5 C14_5 120.0(14) . . ?
C37_5 C39_5 H39A_5 109.5 . . ?
C37_5 C39_5 H39B_5 109.5 . . ?
H39A_5 C39_5 H39B_5 109.5 . . ?
C37_5 C39_5 H39C_5 109.5 . . ?
H39A_5 C39_5 H39C_5 109.5 . . ?
H39B_5 C39_5 H39C_5 109.5 . . ?
C2_6 O1_6 Ba1 133.6(8) . . ?
O1_6 C2_6 N3_6 120.1(12) . . ?
O1_6 C2_6 C7_6 127.1(12) . . ?
N3_6 C2_6 C7_6 112.9(11) . . ?
C4_6 N3_6 C2_6 124.8(12) . . ?
C4_6 N3_6 H3_6 117.6 . . ?
C2_6 N3_6 H3_6 117.6 . . ?
N11_6 C4_6 N5_6 120.8(12) . . ?
N11_6 C4_6 N3_6 116.7(13) . . ?
N5_6 C4_6 N3_6 122.5(12) . . ?
C4_6 N5_6 C6_6 114.3(11) . . ?
N10_6 C6_6 N5_6 126.7(12) . . ?
N10_6 C6_6 C7_6 107.1(11) . . ?
N5_6 C6_6 C7_6 126.1(12) . . ?
N8_6 C7_6 C2_6 131.1(12) . . ?
N8_6 C7_6 C6_6 109.7(12) . . ?
C2_6 C7_6 C6_6 119.2(12) . . ?
C9_6 N8_6 C7_6 105.6(11) . . ?
N8_6 C9_6 N10_6 111.5(11) . . ?
N8_6 C9_6 C12_6 122.6(11) . . ?
N10_6 C9_6 C12_6 125.5(11) . . ?
C6_6 N10_6 C9_6 106.1(10) . . ?
C6_6 N10_6 C18_6 129.6(11) . . ?
C9_6 N10_6 C18_6 124.3(11) . . ?
C4_6 N11_6 H11A_6 120.0 . . ?
C4_6 N11_6 H11B_6 120.0 . . ?
H11A_6 N11_6 H11B_6 120.0 . . ?
C17_6 C12_6 C13_6 120.7(11) . . ?
C17_6 C12_6 C9_6 122.7(11) . . ?
C13_6 C12_6 C9_6 116.6(10) . . ?
C12_6 C13_6 C14_6 120.1(11) . . ?
C12_6 C13_6 H13_6 119.9 . . ?
C14_6 C13_6 H13_6 119.9 . . ?
C15_6 C14_6 C13_6 118.7(12) . . ?
C15_6 C14_6 C37_6 122.9(13) . . ?
C13_6 C14_6 C37_6 118.2(12) . . ?
C14_6 C15_6 C16_6 120.0(13) . . ?
C14_6 C15_6 H15_6 120.0 . . ?
C16_6 C15_6 H15_6 120.0 . . ?
C17_6 C16_6 C15_6 120.9(13) . . ?
C17_6 C16_6 H16_6 119.6 . . ?
C15_6 C16_6 H16_6 119.6 . . ?
C16_6 C17_6 C12_6 119.6(12) . . ?
C16_6 C17_6 H17_6 120.2 . . ?
C12_6 C17_6 H17_6 120.2 . . ?
O19_6 C18_6 N10_6 110.2(9) . . ?
O19_6 C18_6 C22_6 108.4(9) . . ?
N10_6 C18_6 C22_6 113.2(10) . . ?
O19_6 C18_6 H18_6 108.3 . . ?
N10_6 C18_6 H18_6 108.3 . . ?
C22_6 C18_6 H18_6 108.3 . . ?
C18_6 O19_6 C20_6 110.5(10) . . ?
O19_6 C20_6 C28_6 112.6(12) . . ?
O19_6 C20_6 C21_6 108.1(10) . . ?
C28_6 C20_6 C21_6 112.4(13) . . ?
O19_6 C20_6 H20_6 107.9 . . ?
C28_6 C20_6 H20_6 107.9 . . ?
C21_6 C20_6 H20_6 107.9 . . ?
O25_6 C21_6 C20_6 118.0(13) . . ?
O25_6 C21_6 C22_6 103.2(10) . . ?
C20_6 C21_6 C22_6 105.0(10) . . ?
O25_6 C21_6 H21_6 110.1 . . ?
C20_6 C21_6 H21_6 110.1 . . ?
C22_6 C21_6 H21_6 110.1 . . ?
O23_6 C22_6 C18_6 113.0(11) . . ?
O23_6 C22_6 C21_6 105.5(10) . . ?
C18_6 C22_6 C21_6 104.9(9) . . ?
O23_6 C22_6 H22_6 111.1 . . ?
C18_6 C22_6 H22_6 111.1 . . ?
C21_6 C22_6 H22_6 111.1 . . ?
C22_6 O23_6 C24_6 110.1(10) . . ?
O23_6 C24_6 O25_6 104.0(11) . . ?
O23_6 C24_6 C27_6 109.0(12) . . ?
O25_6 C24_6 C27_6 106.6(14) . . ?
O23_6 C24_6 C26_6 108.7(16) . . ?
O25_6 C24_6 C26_6 110.5(15) . . ?
C27_6 C24_6 C26_6 117.2(16) . . ?
C21_6 O25_6 C24_6 109.9(10) . . ?
C24_6 C26_6 H26A_6 109.5 . . ?
C24_6 C26_6 H26B_6 109.5 . . ?
H26A_6 C26_6 H26B_6 109.5 . . ?
C24_6 C26_6 H26C_6 109.5 . . ?
H26A_6 C26_6 H26C_6 109.5 . . ?
H26B_6 C26_6 H26C_6 109.5 . . ?
C24_6 C27_6 H27A_6 109.5 . . ?
C24_6 C27_6 H27B_6 109.5 . . ?
H27A_6 C27_6 H27B_6 109.5 . . ?
C24_6 C27_6 H27C_6 109.5 . . ?
H27A_6 C27_6 H27C_6 109.5 . . ?
H27B_6 C27_6 H27C_6 109.5 . . ?
O29_6 C28_6 C20_6 111.0(13) . . ?
O29_6 C28_6 H28A_6 109.4 . . ?
C20_6 C28_6 H28A_6 109.4 . . ?
O29_6 C28_6 H28B_6 109.4 . . ?
C20_6 C28_6 H28B_6 109.4 . . ?
H28A_6 C28_6 H28B_6 108.0 . . ?
C28_6 O29_6 Si30_6 128.2(11) . . ?
O29_6 Si30_6 C32_6 108.4(11) . . ?
O29_6 Si30_6 C33_6 106.5(10) . . ?
C32_6 Si30_6 C33_6 114.7(9) . . ?
O29_6 Si30_6 C31_6 109.1(8) . . ?
C32_6 Si30_6 C31_6 109.7(12) . . ?
C33_6 Si30_6 C31_6 108.3(11) . . ?
Si30_6 C31_6 H31A_6 109.5 . . ?
Si30_6 C31_6 H31B_6 109.5 . . ?
H31A_6 C31_6 H31B_6 109.5 . . ?
Si30_6 C31_6 H31C_6 109.5 . . ?
H31A_6 C31_6 H31C_6 109.5 . . ?
H31B_6 C31_6 H31C_6 109.5 . . ?
Si30_6 C32_6 H32A_6 109.5 . . ?
Si30_6 C32_6 H32B_6 109.5 . . ?
H32A_6 C32_6 H32B_6 109.5 . . ?
Si30_6 C32_6 H32C_6 109.5 . . ?
H32A_6 C32_6 H32C_6 109.5 . . ?
H32B_6 C32_6 H32C_6 109.5 . . ?
C34_6 C33_6 C35_6 109(2) . . ?
C34_6 C33_6 C36_6 115.4(19) . . ?
C35_6 C33_6 C36_6 107.3(16) . . ?
C34_6 C33_6 Si30_6 111.4(11) . . ?
C35_6 C33_6 Si30_6 106.6(13) . . ?
C36_6 C33_6 Si30_6 106.6(13) . . ?
C33_6 C34_6 H34A_6 109.5 . . ?
C33_6 C34_6 H34B_6 109.5 . . ?
H34A_6 C34_6 H34B_6 109.5 . . ?
C33_6 C34_6 H34C_6 109.5 . . ?
H34A_6 C34_6 H34C_6 109.5 . . ?
H34B_6 C34_6 H34C_6 109.5 . . ?
C33_6 C35_6 H35A_6 109.5 . . ?
C33_6 C35_6 H35B_6 109.5 . . ?
H35A_6 C35_6 H35B_6 109.5 . . ?
C33_6 C35_6 H35C_6 109.5 . . ?
H35A_6 C35_6 H35C_6 109.5 . . ?
H35B_6 C35_6 H35C_6 109.5 . . ?
C33_6 C36_6 H36A_6 109.5 . . ?
C33_6 C36_6 H36B_6 109.5 . . ?
H36A_6 C36_6 H36B_6 109.5 . . ?
C33_6 C36_6 H36C_6 109.5 . . ?
H36A_6 C36_6 H36C_6 109.5 . . ?
H36B_6 C36_6 H36C_6 109.5 . . ?
O38_6 C37_6 C14_6 120.2(14) . . ?
O38_6 C37_6 C39_6 120.6(15) . . ?
C14_6 C37_6 C39_6 119.0(15) . . ?
C37_6 C39_6 H39A_6 109.5 . . ?
C37_6 C39_6 H39B_6 109.5 . . ?
H39A_6 C39_6 H39B_6 109.5 . . ?
C37_6 C39_6 H39C_6 109.5 . . ?
H39A_6 C39_6 H39C_6 109.5 . . ?
H39B_6 C39_6 H39C_6 109.5 . . ?
C2_7 O1_7 Ba1 132.7(8) . . ?
O1_7 C2_7 C7_7 127.2(13) . . ?
O1_7 C2_7 N3_7 119.8(12) . . ?
C7_7 C2_7 N3_7 112.8(12) . . ?
C4_7 N3_7 C2_7 123.6(11) . . ?
C4_7 N3_7 H3_7 118.2 . . ?
C2_7 N3_7 H3_7 118.2 . . ?
N11_7 C4_7 N5_7 120.9(13) . . ?
N11_7 C4_7 N3_7 116.3(12) . . ?
N5_7 C4_7 N3_7 122.8(13) . . ?
C6_7 N5_7 C4_7 112.2(12) . . ?
N5_7 C6_7 C7_7 129.5(13) . . ?
N5_7 C6_7 N10_7 124.9(13) . . ?
C7_7 C6_7 N10_7 105.7(12) . . ?
C6_7 C7_7 N8_7 110.9(12) . . ?
C6_7 C7_7 C2_7 119.0(13) . . ?
N8_7 C7_7 C2_7 130.0(13) . . ?
C9_7 N8_7 C7_7 105.8(12) . . ?
N8_7 C9_7 N10_7 111.8(12) . . ?
N8_7 C9_7 C12_7 124.4(14) . . ?
N10_7 C9_7 C12_7 123.7(13) . . ?
C9_7 N10_7 C6_7 105.8(10) . . ?
C9_7 N10_7 C18_7 125.9(12) . . ?
C6_7 N10_7 C18_7 128.3(12) . . ?
C4_7 N11_7 H11A_7 120.0 . . ?
C4_7 N11_7 H11B_7 120.0 . . ?
H11A_7 N11_7 H11B_7 120.0 . . ?
C13_7 C12_7 C17_7 121.2(15) . . ?
C13_7 C12_7 C9_7 119.9(16) . . ?
C17_7 C12_7 C9_7 118.1(14) . . ?
C12_7 C13_7 C14_7 125.1(17) . . ?
C12_7 C13_7 H13_7 117.4 . . ?
C14_7 C13_7 H13_7 117.4 . . ?
C13_7 C14_7 C15_7 112.8(17) . . ?
C13_7 C14_7 C37_7 120.7(18) . . ?
C15_7 C14_7 C37_7 126.5(19) . . ?
C14_7 C15_7 C16_7 124.6(19) . . ?
C14_7 C15_7 H15_7 117.7 . . ?
C16_7 C15_7 H15_7 117.7 . . ?
C15_7 C16_7 C17_7 118.0(19) . . ?
C15_7 C16_7 H16_7 121.0 . . ?
C17_7 C16_7 H16_7 121.0 . . ?
C12_7 C17_7 C16_7 117.7(17) . . ?
C12_7 C17_7 H17_7 121.1 . . ?
C16_7 C17_7 H17_7 121.1 . . ?
O19_7 C18_7 N10_7 111.2(10) . . ?
O19_7 C18_7 C22_7 104.9(11) . . ?
N10_7 C18_7 C22_7 113.5(11) . . ?
O19_7 C18_7 H18_7 109.0 . . ?
N10_7 C18_7 H18_7 109.0 . . ?
C22_7 C18_7 H18_7 109.0 . . ?
C20_7 O19_7 C18_7 111.7(11) . . ?
O19_7 C20_7 C28_7 112.1(14) . . ?
O19_7 C20_7 C21_7 107.2(11) . . ?
C28_7 C20_7 C21_7 113.2(15) . . ?
O19_7 C20_7 H20_7 108.1 . . ?
C28_7 C20_7 H20_7 108.1 . . ?
C21_7 C20_7 H20_7 108.1 . . ?
O25_7 C21_7 C20_7 114.5(14) . . ?
O25_7 C21_7 C22_7 105.4(10) . . ?
C20_7 C21_7 C22_7 105.6(12) . . ?
O25_7 C21_7 H21_7 110.3 . . ?
C20_7 C21_7 H21_7 110.3 . . ?
C22_7 C21_7 H21_7 110.3 . . ?
O23_7 C22_7 C21_7 105.7(10) . . ?
O23_7 C22_7 C18_7 111.4(11) . . ?
C21_7 C22_7 C18_7 107.1(10) . . ?
O23_7 C22_7 H22_7 110.8 . . ?
C21_7 C22_7 H22_7 110.8 . . ?
C18_7 C22_7 H22_7 110.8 . . ?
C22_7 O23_7 C24_7 109.1(10) . . ?
O23_7 C24_7 O25_7 104.2(10) . . ?
O23_7 C24_7 C26_7 110.1(14) . . ?
O25_7 C24_7 C26_7 111.5(14) . . ?
O23_7 C24_7 C27_7 108.3(12) . . ?
O25_7 C24_7 C27_7 107.4(14) . . ?
C26_7 C24_7 C27_7 114.8(14) . . ?
C21_7 O25_7 C24_7 108.9(11) . . ?
C24_7 C26_7 H26A_7 109.5 . . ?
C24_7 C26_7 H26B_7 109.5 . . ?
H26A_7 C26_7 H26B_7 109.5 . . ?
C24_7 C26_7 H26C_7 109.5 . . ?
H26A_7 C26_7 H26C_7 109.5 . . ?
H26B_7 C26_7 H26C_7 109.5 . . ?
C24_7 C27_7 H27A_7 109.5 . . ?
C24_7 C27_7 H27B_7 109.5 . . ?
H27A_7 C27_7 H27B_7 109.5 . . ?
C24_7 C27_7 H27C_7 109.5 . . ?
H27A_7 C27_7 H27C_7 109.5 . . ?
H27B_7 C27_7 H27C_7 109.5 . . ?
O29_7 C28_7 C20_7 115.0(17) . . ?
O29_7 C28_7 H28A_7 108.5 . . ?
C20_7 C28_7 H28A_7 108.5 . . ?
O29_7 C28_7 H28B_7 108.5 . . ?
C20_7 C28_7 H28B_7 108.5 . . ?
H28A_7 C28_7 H28B_7 107.5 . . ?
C28_7 O29_7 Si30_7 130.3(13) . . ?
O29_7 Si30_7 C31_7 108.3(9) . . ?
O29_7 Si30_7 C33_7 109.7(10) . . ?
C31_7 Si30_7 C33_7 107.8(10) . . ?
O29_7 Si30_7 C32_7 109.0(8) . . ?
C31_7 Si30_7 C32_7 110.8(11) . . ?
C33_7 Si30_7 C32_7 111.2(10) . . ?
Si30_7 C31_7 H31A_7 109.5 . . ?
Si30_7 C31_7 H31B_7 109.5 . . ?
H31A_7 C31_7 H31B_7 109.5 . . ?
Si30_7 C31_7 H31C_7 109.5 . . ?
H31A_7 C31_7 H31C_7 109.5 . . ?
H31B_7 C31_7 H31C_7 109.5 . . ?
Si30_7 C32_7 H32A_7 109.5 . . ?
Si30_7 C32_7 H32B_7 109.5 . . ?
H32A_7 C32_7 H32B_7 109.5 . . ?
Si30_7 C32_7 H32C_7 109.5 . . ?
H32A_7 C32_7 H32C_7 109.5 . . ?
H32B_7 C32_7 H32C_7 109.5 . . ?
C34_7 C33_7 C35_7 103.8(19) . . ?
C34_7 C33_7 C36_7 116.1(18) . . ?
C35_7 C33_7 C36_7 108(2) . . ?
C34_7 C33_7 Si30_7 110.5(13) . . ?
C35_7 C33_7 Si30_7 108.5(12) . . ?
C36_7 C33_7 Si30_7 109.9(13) . . ?
C33_7 C34_7 H34A_7 109.5 . . ?
C33_7 C34_7 H34B_7 109.5 . . ?
H34A_7 C34_7 H34B_7 109.5 . . ?
C33_7 C34_7 H34C_7 109.5 . . ?
H34A_7 C34_7 H34C_7 109.5 . . ?
H34B_7 C34_7 H34C_7 109.5 . . ?
C33_7 C35_7 H35A_7 109.5 . . ?
C33_7 C35_7 H35B_7 109.5 . . ?
H35A_7 C35_7 H35B_7 109.5 . . ?
C33_7 C35_7 H35C_7 109.5 . . ?
H35A_7 C35_7 H35C_7 109.5 . . ?
H35B_7 C35_7 H35C_7 109.5 . . ?
C33_7 C36_7 H36A_7 109.5 . . ?
C33_7 C36_7 H36B_7 109.5 . . ?
H36A_7 C36_7 H36B_7 109.5 . . ?
C33_7 C36_7 H36C_7 109.5 . . ?
H36A_7 C36_7 H36C_7 109.5 . . ?
H36B_7 C36_7 H36C_7 109.5 . . ?
O38_7 C37_7 C14_7 120(2) . . ?
O38_7 C37_7 C39_7 118(2) . . ?
C14_7 C37_7 C39_7 121.8(18) . . ?
C37_7 C39_7 H39A_7 109.5 . . ?
C37_7 C39_7 H39B_7 109.5 . . ?
H39A_7 C39_7 H39B_7 109.5 . . ?
C37_7 C39_7 H39C_7 109.5 . . ?
H39A_7 C39_7 H39C_7 109.5 . . ?
H39B_7 C39_7 H39C_7 109.5 . . ?
C2_8 O1_8 Ba1 134.0(9) . . ?
O1_8 C2_8 N3_8 120.5(14) . . ?
O1_8 C2_8 C7_8 127.4(14) . . ?
N3_8 C2_8 C7_8 112.0(13) . . ?
C4_8 N3_8 C2_8 125.9(14) . . ?
C4_8 N3_8 H3_8 117.1 . . ?
C2_8 N3_8 H3_8 117.1 . . ?
N3_8 C4_8 N11_8 118.4(16) . . ?
N3_8 C4_8 N5_8 123.3(16) . . ?
N11_8 C4_8 N5_8 118.2(15) . . ?
C6_8 N5_8 C4_8 112.9(14) . . ?
N5_8 C6_8 N10_8 126.6(14) . . ?
N5_8 C6_8 C7_8 129.7(16) . . ?
N10_8 C6_8 C7_8 103.6(14) . . ?
N8_8 C7_8 C6_8 112.4(13) . . ?
N8_8 C7_8 C2_8 131.4(14) . . ?
C6_8 C7_8 C2_8 116.2(15) . . ?
C9_8 N8_8 C7_8 105.1(12) . . ?
N8_8 C9_8 N10_8 111.4(13) . . ?
N8_8 C9_8 C12_8 124.4(13) . . ?
N10_8 C9_8 C12_8 124.2(12) . . ?
C6_8 N10_8 C9_8 107.3(12) . . ?
C6_8 N10_8 C18_8 127.5(13) . . ?
C9_8 N10_8 C18_8 125.0(13) . . ?
C4_8 N11_8 H11A_8 120.0 . . ?
C4_8 N11_8 H11B_8 120.0 . . ?
H11A_8 N11_8 H11B_8 120.0 . . ?
C13_8 C12_8 C17_8 118.0(14) . . ?
C13_8 C12_8 C9_8 119.9(14) . . ?
C17_8 C12_8 C9_8 121.9(14) . . ?
C12_8 C13_8 C14_8 123.7(16) . . ?
C12_8 C13_8 H13_8 118.1 . . ?
C14_8 C13_8 H13_8 118.1 . . ?
C15_8 C14_8 C13_8 116.6(15) . . ?
C15_8 C14_8 C37_8 122.6(16) . . ?
C13_8 C14_8 C37_8 120.8(16) . . ?
C14_8 C15_8 C16_8 123.9(17) . . ?
C14_8 C15_8 H15_8 118.1 . . ?
C16_8 C15_8 H15_8 118.1 . . ?
C15_8 C16_8 C17_8 116.6(17) . . ?
C15_8 C16_8 H16_8 121.7 . . ?
C17_8 C16_8 H16_8 121.7 . . ?
C12_8 C17_8 C16_8 121.1(16) . . ?
C12_8 C17_8 H17_8 119.4 . . ?
C16_8 C17_8 H17_8 119.4 . . ?
O19_8 C18_8 N10_8 110.9(15) . . ?
O19_8 C18_8 C22_8 107.6(12) . . ?
N10_8 C18_8 C22_8 112.5(13) . . ?
O19_8 C18_8 H18_8 108.6 . . ?
N10_8 C18_8 H18_8 108.6 . . ?
C22_8 C18_8 H18_8 108.6 . . ?
C18_8 O19_8 C20_8 112.1(13) . . ?
O19_8 C20_8 C28_8 103.7(17) . . ?
O19_8 C20_8 C21_8 107.0(14) . . ?
C28_8 C20_8 C21_8 115(2) . . ?
O19_8 C20_8 H20_8 110.4 . . ?
C28_8 C20_8 H20_8 110.4 . . ?
C21_8 C20_8 H20_8 110.4 . . ?
O25_8 C21_8 C22_8 102.2(14) . . ?
O25_8 C21_8 C20_8 114.5(16) . . ?
C22_8 C21_8 C20_8 105.1(13) . . ?
O25_8 C21_8 H21_8 111.5 . . ?
C22_8 C21_8 H21_8 111.5 . . ?
C20_8 C21_8 H21_8 111.5 . . ?
O23_8 C22_8 C21_8 107.3(12) . . ?
O23_8 C22_8 C18_8 114.2(15) . . ?
C21_8 C22_8 C18_8 106.1(13) . . ?
O23_8 C22_8 H22_8 109.7 . . ?
C21_8 C22_8 H22_8 109.7 . . ?
C18_8 C22_8 H22_8 109.7 . . ?
C22_8 O23_8 C24_8 108.1(14) . . ?
O25_8 C24_8 O23_8 104.2(13) . . ?
O25_8 C24_8 C27_8 108.7(19) . . ?
O23_8 C24_8 C27_8 108.0(16) . . ?
O25_8 C24_8 C26_8 114(2) . . ?
O23_8 C24_8 C26_8 108.4(17) . . ?
C27_8 C24_8 C26_8 113.0(19) . . ?
C24_8 O25_8 C21_8 111.8(14) . . ?
C24_8 C26_8 H26A_8 109.5 . . ?
C24_8 C26_8 H26B_8 109.5 . . ?
H26A_8 C26_8 H26B_8 109.5 . . ?
C24_8 C26_8 H26C_8 109.5 . . ?
H26A_8 C26_8 H26C_8 109.5 . . ?
H26B_8 C26_8 H26C_8 109.5 . . ?
C24_8 C27_8 H27A_8 109.5 . . ?
C24_8 C27_8 H27B_8 109.5 . . ?
H27A_8 C27_8 H27B_8 109.5 . . ?
C24_8 C27_8 H27C_8 109.5 . . ?
H27A_8 C27_8 H27C_8 109.5 . . ?
H27B_8 C27_8 H27C_8 109.5 . . ?
O29_8 C28_8 C20_8 109.1(19) . . ?
O29_8 C28_8 H28A_8 109.9 . . ?
C20_8 C28_8 H28A_8 109.9 . . ?
O29_8 C28_8 H28B_8 109.9 . . ?
C20_8 C28_8 H28B_8 109.9 . . ?
H28A_8 C28_8 H28B_8 108.3 . . ?
O29_8 Si30_8 C33_8 109.3(14) . . ?
O29_8 Si30_8 C31_8 115.4(17) . . ?
C33_8 Si30_8 C31_8 114.9(16) . . ?
O29_8 Si30_8 C32_8 101.6(16) . . ?
C33_8 Si30_8 C32_8 107.9(14) . . ?
C31_8 Si30_8 C32_8 106.6(18) . . ?
C28_8 O29_8 Si30_8 134.5(15) . . ?
Si30_8 C31_8 H31D_8 109.5 . . ?
Si30_8 C31_8 H31E_8 109.5 . . ?
H31D_8 C31_8 H31E_8 109.5 . . ?
Si30_8 C31_8 H31F_8 109.5 . . ?
H31D_8 C31_8 H31F_8 109.5 . . ?
H31E_8 C31_8 H31F_8 109.5 . . ?
Si30_8 C32_8 H32D_8 109.5 . . ?
Si30_8 C32_8 H32E_8 109.5 . . ?
H32D_8 C32_8 H32E_8 109.5 . . ?
Si30_8 C32_8 H32F_8 109.5 . . ?
H32D_8 C32_8 H32F_8 109.5 . . ?
H32E_8 C32_8 H32F_8 109.5 . . ?
C36_8 C33_8 C35_8 112(2) . . ?
C36_8 C33_8 C34_8 108(2) . . ?
C35_8 C33_8 C34_8 111(2) . . ?
C36_8 C33_8 Si30_8 108.9(17) . . ?
C35_8 C33_8 Si30_8 112.6(17) . . ?
C34_8 C33_8 Si30_8 104.5(16) . . ?
C33_8 C34_8 H34D_8 109.5 . . ?
C33_8 C34_8 H34E_8 109.5 . . ?
H34D_8 C34_8 H34E_8 109.5 . . ?
C33_8 C34_8 H34F_8 109.5 . . ?
H34D_8 C34_8 H34F_8 109.5 . . ?
H34E_8 C34_8 H34F_8 109.5 . . ?
C33_8 C35_8 H35D_8 109.5 . . ?
C33_8 C35_8 H35E_8 109.5 . . ?
H35D_8 C35_8 H35E_8 109.5 . . ?
C33_8 C35_8 H35F_8 109.5 . . ?
H35D_8 C35_8 H35F_8 109.5 . . ?
H35E_8 C35_8 H35F_8 109.5 . . ?
C33_8 C36_8 H36D_8 109.5 . . ?
C33_8 C36_8 H36E_8 109.5 . . ?
H36D_8 C36_8 H36E_8 109.5 . . ?
C33_8 C36_8 H36F_8 109.5 . . ?
H36D_8 C36_8 H36F_8 109.5 . . ?
H36E_8 C36_8 H36F_8 109.5 . . ?
O38_8 C37_8 C39_8 116.2(18) . . ?
O38_8 C37_8 C14_8 123(2) . . ?
C39_8 C37_8 C14_8 120.9(16) . . ?
C37_8 C39_8 H39A_8 109.5 . . ?
C37_8 C39_8 H39B_8 109.5 . . ?
H39A_8 C39_8 H39B_8 109.5 . . ?
C37_8 C39_8 H39C_8 109.5 . . ?
H39A_8 C39_8 H39C_8 109.5 . . ?
H39B_8 C39_8 H39C_8 109.5 . . ?
C2_9 O1_9 Ba2 133.6(8) . . ?
O1_9 C2_9 N3_9 122.6(11) . . ?
O1_9 C2_9 C7_9 126.3(11) . . ?
N3_9 C2_9 C7_9 111.0(11) . . ?
C2_9 N3_9 C4_9 126.2(10) . . ?
C2_9 N3_9 H3_9 116.9 . . ?
C4_9 N3_9 H3_9 116.9 . . ?
N11_9 C4_9 N5_9 121.1(12) . . ?
N11_9 C4_9 N3_9 116.9(11) . . ?
N5_9 C4_9 N3_9 121.7(11) . . ?
C4_9 N5_9 C6_9 113.8(11) . . ?
C7_9 C6_9 N5_9 127.7(11) . . ?
C7_9 C6_9 N10_9 107.0(11) . . ?
N5_9 C6_9 N10_9 125.2(11) . . ?
C6_9 C7_9 N8_9 112.0(10) . . ?
C6_9 C7_9 C2_9 119.2(11) . . ?
N8_9 C7_9 C2_9 128.7(11) . . ?
C9_9 N8_9 C7_9 104.4(10) . . ?
N8_9 C9_9 N10_9 111.7(10) . . ?
N8_9 C9_9 C12_9 122.9(11) . . ?
N10_9 C9_9 C12_9 125.4(11) . . ?
C6_9 N10_9 C9_9 104.8(9) . . ?
C6_9 N10_9 C18_9 129.6(11) . . ?
C9_9 N10_9 C18_9 125.3(10) . . ?
C4_9 N11_9 H11A_9 120.0 . . ?
C4_9 N11_9 H11B_9 120.0 . . ?
H11A_9 N11_9 H11B_9 120.0 . . ?
C13_9 C12_9 C17_9 119.9(11) . . ?
C13_9 C12_9 C9_9 117.5(10) . . ?
C17_9 C12_9 C9_9 122.6(11) . . ?
C12_9 C13_9 C14_9 122.6(11) . . ?
C12_9 C13_9 H13_9 118.7 . . ?
C14_9 C13_9 H13_9 118.7 . . ?
C15_9 C14_9 C13_9 117.0(11) . . ?
C15_9 C14_9 C37_9 123.8(11) . . ?
C13_9 C14_9 C37_9 119.2(11) . . ?
C16_9 C15_9 C14_9 121.2(13) . . ?
C16_9 C15_9 H15_9 119.4 . . ?
C14_9 C15_9 H15_9 119.4 . . ?
C15_9 C16_9 C17_9 121.0(13) . . ?
C15_9 C16_9 H16_9 119.5 . . ?
C17_9 C16_9 H16_9 119.5 . . ?
C16_9 C17_9 C12_9 118.2(12) . . ?
C16_9 C17_9 H17_9 120.9 . . ?
C12_9 C17_9 H17_9 120.9 . . ?
O19_9 C18_9 N10_9 109.6(10) . . ?
O19_9 C18_9 C22_9 109.2(9) . . ?
N10_9 C18_9 C22_9 113.6(10) . . ?
O19_9 C18_9 H18_9 108.1 . . ?
N10_9 C18_9 H18_9 108.1 . . ?
C22_9 C18_9 H18_9 108.1 . . ?
C18_9 O19_9 C20_9 110.5(10) . . ?
O19_9 C20_9 C28_9 110.8(11) . . ?
O19_9 C20_9 C21_9 107.7(9) . . ?
C28_9 C20_9 C21_9 111.4(12) . . ?
O19_9 C20_9 H20_9 109.0 . . ?
C28_9 C20_9 H20_9 109.0 . . ?
C21_9 C20_9 H20_9 109.0 . . ?
O25_9 C21_9 C20_9 116.0(13) . . ?
O25_9 C21_9 C22_9 103.8(10) . . ?
C20_9 C21_9 C22_9 106.2(11) . . ?
O25_9 C21_9 H21_9 110.2 . . ?
C20_9 C21_9 H21_9 110.2 . . ?
C22_9 C21_9 H21_9 110.2 . . ?
O23_9 C22_9 C18_9 114.1(12) . . ?
O23_9 C22_9 C21_9 106.1(10) . . ?
C18_9 C22_9 C21_9 104.5(10) . . ?
O23_9 C22_9 H22_9 110.6 . . ?
C18_9 C22_9 H22_9 110.6 . . ?
C21_9 C22_9 H22_9 110.6 . . ?
C22_9 O23_9 C24_9 109.2(10) . . ?
O25_9 C24_9 O23_9 104.8(11) . . ?
O25_9 C24_9 C27_9 109.4(16) . . ?
O23_9 C24_9 C27_9 106.9(14) . . ?
O25_9 C24_9 C26_9 109.7(17) . . ?
O23_9 C24_9 C26_9 109.6(16) . . ?
C27_9 C24_9 C26_9 115.8(18) . . ?
C21_9 O25_9 C24_9 110.6(10) . . ?
C24_9 C26_9 H26A_9 109.5 . . ?
C24_9 C26_9 H26B_9 109.5 . . ?
H26A_9 C26_9 H26B_9 109.5 . . ?
C24_9 C26_9 H26C_9 109.5 . . ?
H26A_9 C26_9 H26C_9 109.5 . . ?
H26B_9 C26_9 H26C_9 109.5 . . ?
C24_9 C27_9 H27A_9 109.5 . . ?
C24_9 C27_9 H27B_9 109.5 . . ?
H27A_9 C27_9 H27B_9 109.5 . . ?
C24_9 C27_9 H27C_9 109.5 . . ?
H27A_9 C27_9 H27C_9 109.5 . . ?
H27B_9 C27_9 H27C_9 109.5 . . ?
O29_9^a C28_9 C20_9 117.5(15) . . ?
O29_9^b C28_9 C20_9 102.6(15) . . ?
O29_9^a C28_9 H28A_9^a 107.9 . . ?
C20_9 C28_9 H28A_9^a 107.9 . . ?
O29_9^a C28_9 H28B_9^a 107.9 . . ?
C20_9 C28_9 H28B_9^a 107.9 . . ?
H28A_9^a C28_9 H28B_9^a 107.2 . . ?
O29_9^b C28_9 H28C_9^b 111.2 . . ?
C20_9 C28_9 H28C_9^b 111.2 . . ?
O29_9^b C28_9 H28D_9^b 111.2 . . ?
C20_9 C28_9 H28D_9^b 111.2 . . ?
H28C_9^b C28_9 H28D_9^b 109.2 . . ?
C28_9 O29_9^a Si30_9^a 129.8(17) . . ?
O29_9^a Si30_9^a C32_9^a 110.0(14) . . ?
O29_9^a Si30_9^a C33_9^a 104.6(11) . . ?
C32_9^a Si30_9^a C33_9^a 112.5(10) . . ?
O29_9^a Si30_9^a C31_9^a 107.2(12) . . ?
C32_9^a Si30_9^a C31_9^a 110.9(13) . . ?
C33_9^a Si30_9^a C31_9^a 111.4(12) . . ?
Si30_9^a C31_9^a H31A_9^a 109.5 . . ?
Si30_9^a C31_9^a H31B_9^a 109.5 . . ?
H31A_9^a C31_9^a H31B_9^a 109.5 . . ?
Si30_9^a C31_9^a H31C_9^a 109.5 . . ?
H31A_9^a C31_9^a H31C_9^a 109.5 . . ?
H31B_9^a C31_9^a H31C_9^a 109.5 . . ?
Si30_9^a C32_9^a H32A_9^a 109.5 . . ?
Si30_9^a C32_9^a H32B_9^a 109.5 . . ?
H32A_9^a C32_9^a H32B_9^a 109.5 . . ?
Si30_9^a C32_9^a H32C_9^a 109.5 . . ?
H32A_9^a C32_9^a H32C_9^a 109.5 . . ?
H32B_9^a C32_9^a H32C_9^a 109.5 . . ?
C35_9^a C33_9^a C36_9^a 110.2(19) . . ?
C35_9^a C33_9^a C34_9^a 111(2) . . ?
C36_9^a C33_9^a C34_9^a 108.9(18) . . ?
C35_9^a C33_9^a Si30_9^a 109.7(14) . . ?
C36_9^a C33_9^a Si30_9^a 106.8(14) . . ?
C34_9^a C33_9^a Si30_9^a 110.0(13) . . ?
C33_9^a C34_9^a H34A_9^a 109.5 . . ?
C33_9^a C34_9^a H34B_9^a 109.5 . . ?
H34A_9^a C34_9^a H34B_9^a 109.5 . . ?
C33_9^a C34_9^a H34C_9^a 109.5 . . ?
H34A_9^a C34_9^a H34C_9^a 109.5 . . ?
H34B_9^a C34_9^a H34C_9^a 109.5 . . ?
C33_9^a C35_9^a H35A_9^a 109.5 . . ?
C33_9^a C35_9^a H35B_9^a 109.5 . . ?
H35A_9^a C35_9^a H35B_9^a 109.5 . . ?
C33_9^a C35_9^a H35C_9^a 109.5 . . ?
H35A_9^a C35_9^a H35C_9^a 109.5 . . ?
H35B_9^a C35_9^a H35C_9^a 109.5 . . ?
C33_9^a C36_9^a H36A_9^a 109.5 . . ?
C33_9^a C36_9^a H36B_9^a 109.5 . . ?
H36A_9^a C36_9^a H36B_9^a 109.5 . . ?
C33_9^a C36_9^a H36C_9^a 109.5 . . ?
H36A_9^a C36_9^a H36C_9^a 109.5 . . ?
H36B_9^a C36_9^a H36C_9^a 109.5 . . ?
C28_9 O29_9^b Si30_9^b 122.7(19) . . ?
O29_9^b Si30_9^b C31_9^b 113.8(16) . . ?
O29_9^b Si30_9^b C32_9^b 109.9(16) . . ?
C31_9^b Si30_9^b C32_9^b 108.2(16) . . ?
O29_9^b Si30_9^b C33_9^b 104.2(12) . . ?
C31_9^b Si30_9^b C33_9^b 110.5(13) . . ?
C32_9^b Si30_9^b C33_9^b 110.2(13) . . ?
Si30_9^b C31_9^b H31D_9^b 109.5 . . ?
Si30_9^b C31_9^b H31E_9^b 109.5 . . ?
H31D_9^b C31_9^b H31E_9^b 109.5 . . ?
Si30_9^b C31_9^b H31F_9^b 109.5 . . ?
H31D_9^b C31_9^b H31F_9^b 109.5 . . ?
H31E_9^b C31_9^b H31F_9^b 109.5 . . ?
Si30_9^b C32_9^b H32D_9^b 109.5 . . ?
Si30_9^b C32_9^b H32E_9^b 109.5 . . ?
H32D_9^b C32_9^b H32E_9^b 109.5 . . ?
Si30_9^b C32_9^b H32F_9^b 109.5 . . ?
H32D_9^b C32_9^b H32F_9^b 109.5 . . ?
H32E_9^b C32_9^b H32F_9^b 109.5 . . ?
C36_9^b C33_9^b C35_9^b 106(2) . . ?
C36_9^b C33_9^b C34_9^b 108(2) . . ?
C35_9^b C33_9^b C34_9^b 112(2) . . ?
C36_9^b C33_9^b Si30_9^b 110.5(14) . . ?
C35_9^b C33_9^b Si30_9^b 111.6(15) . . ?
C34_9^b C33_9^b Si30_9^b 109.1(14) . . ?
C33_9^b C34_9^b H34D_9^b 109.5 . . ?
C33_9^b C34_9^b H34E_9^b 109.5 . . ?
H34D_9^b C34_9^b H34E_9^b 109.5 . . ?
C33_9^b C34_9^b H34F_9^b 109.5 . . ?
H34D_9^b C34_9^b H34F_9^b 109.5 . . ?
H34E_9^b C34_9^b H34F_9^b 109.5 . . ?
C33_9^b C35_9^b H35D_9^b 109.5 . . ?
C33_9^b C35_9^b H35E_9^b 109.5 . . ?
H35D_9^b C35_9^b H35E_9^b 109.5 . . ?
C33_9^b C35_9^b H35F_9^b 109.5 . . ?
H35D_9^b C35_9^b H35F_9^b 109.5 . . ?
H35E_9^b C35_9^b H35F_9^b 109.5 . . ?
C33_9^b C36_9^b H36D_9^b 109.5 . . ?
C33_9^b C36_9^b H36E_9^b 109.5 . . ?
H36D_9^b C36_9^b H36E_9^b 109.5 . . ?
C33_9^b C36_9^b H36F_9^b 109.5 . . ?
H36D_9^b C36_9^b H36F_9^b 109.5 . . ?
H36E_9^b C36_9^b H36F_9^b 109.5 . . ?
O38_9 C37_9 C14_9 120.8(11) . . ?
O38_9 C37_9 C39_9 120.0(13) . . ?
C14_9 C37_9 C39_9 119.1(13) . . ?
C37_9 C39_9 H39A_9 109.5 . . ?
C37_9 C39_9 H39B_9 109.5 . . ?
H39A_9 C39_9 H39B_9 109.5 . . ?
C37_9 C39_9 H39C_9 109.5 . . ?
H39A_9 C39_9 H39C_9 109.5 . . ?
H39B_9 C39_9 H39C_9 109.5 . . ?
C2_10 O1_10 Ba2 129.9(8) . . ?
O1_10 C2_10 N3_10 119.5(13) . . ?
O1_10 C2_10 C7_10 126.8(13) . . ?
N3_10 C2_10 C7_10 113.6(13) . . ?
C4_10 N3_10 C2_10 125.3(14) . . ?
C4_10 N3_10 H3_10 117.4 . . ?
C2_10 N3_10 H3_10 117.4 . . ?
N3_10 C4_10 N11_10 119.5(16) . . ?
N3_10 C4_10 N5_10 122.5(14) . . ?
N11_10 C4_10 N5_10 117.9(15) . . ?
C6_10 N5_10 C4_10 112.6(13) . . ?
N5_10 C6_10 N10_10 124.9(14) . . ?
N5_10 C6_10 C7_10 127.0(15) . . ?
N10_10 C6_10 C7_10 108.1(13) . . ?
C6_10 C7_10 C2_10 119.0(14) . . ?
C6_10 C7_10 N8_10 109.3(13) . . ?
C2_10 C7_10 N8_10 131.6(13) . . ?
C9_10 N8_10 C7_10 105.1(11) . . ?
N8_10 C9_10 N10_10 112.4(12) . . ?
N8_10 C9_10 C12_10 122.3(12) . . ?
N10_10 C9_10 C12_10 124.9(12) . . ?
C6_10 N10_10 C9_10 105.1(11) . . ?
C6_10 N10_10 C18_10 129.2(13) . . ?
C9_10 N10_10 C18_10 125.5(13) . . ?
C4_10 N11_10 H11A_10 120.0 . . ?
C4_10 N11_10 H11B_10 120.0 . . ?
H11A_10 N11_10 H11B_10 120.0 . . ?
C13_10 C12_10 C17_10 120.2(13) . . ?
C13_10 C12_10 C9_10 118.8(12) . . ?
C17_10 C12_10 C9_10 121.0(13) . . ?
C12_10 C13_10 C14_10 121.9(14) . . ?
C12_10 C13_10 H13_10 119.0 . . ?
C14_10 C13_10 H13_10 119.0 . . ?
C13_10 C14_10 C15_10 116.2(14) . . ?
C13_10 C14_10 C37_10 119.1(14) . . ?
C15_10 C14_10 C37_10 124.5(15) . . ?
C16_10 C15_10 C14_10 123.6(16) . . ?
C16_10 C15_10 H15_10 118.2 . . ?
C14_10 C15_10 H15_10 118.2 . . ?
C15_10 C16_10 C17_10 118.4(15) . . ?
C15_10 C16_10 H16_10 120.8 . . ?
C17_10 C16_10 H16_10 120.8 . . ?
C12_10 C17_10 C16_10 119.6(15) . . ?
C12_10 C17_10 H17_10 120.2 . . ?
C16_10 C17_10 H17_10 120.2 . . ?
O19_10 C18_10 N10_10 109.8(12) . . ?
O19_10 C18_10 C22_10 107.4(12) . . ?
N10_10 C18_10 C22_10 116.5(13) . . ?
O19_10 C18_10 H18_10 107.6 . . ?
N10_10 C18_10 H18_10 107.6 . . ?
C22_10 C18_10 H18_10 107.6 . . ?
C18_10 O19_10 C20_10 112.3(11) . . ?
O19_10 C20_10 C28_10 107.0(14) . . ?
O19_10 C20_10 C21_10 109.1(12) . . ?
C28_10 C20_10 C21_10 111.5(14) . . ?
O19_10 C20_10 H20_10 109.7 . . ?
C28_10 C20_10 H20_10 109.7 . . ?
C21_10 C20_10 H20_10 109.7 . . ?
O25_10 C21_10 C22_10 104.0(12) . . ?
O25_10 C21_10 C20_10 113.4(14) . . ?
C22_10 C21_10 C20_10 101.4(12) . . ?
O25_10 C21_10 H21_10 112.4 . . ?
C22_10 C21_10 H21_10 112.4 . . ?
C20_10 C21_10 H21_10 112.4 . . ?
O23_10 C22_10 C18_10 103.1(14) . . ?
O23_10 C22_10 C21_10 99.5(13) . . ?
C18_10 C22_10 C21_10 107.1(12) . . ?
O23_10 C22_10 H22_10 115.1 . . ?
C18_10 C22_10 H22_10 115.1 . . ?
C21_10 C22_10 H22_10 115.1 . . ?
C24_10 O23_10 C22_10 107.0(14) . . ?
O23_10 C24_10 O25_10 104.5(13) . . ?
O23_10 C24_10 C27_10 114.8(19) . . ?
O25_10 C24_10 C27_10 109.8(17) . . ?
O23_10 C24_10 C26_10 108.1(18) . . ?
O25_10 C24_10 C26_10 108(2) . . ?
C27_10 C24_10 C26_10 111.3(17) . . ?
C21_10 O25_10 C24_10 112.3(13) . . ?
C24_10 C26_10 H26A_10 109.5 . . ?
C24_10 C26_10 H26B_10 109.5 . . ?
H26A_10 C26_10 H26B_10 109.5 . . ?
C24_10 C26_10 H26C_10 109.5 . . ?
H26A_10 C26_10 H26C_10 109.5 . . ?
H26B_10 C26_10 H26C_10 109.5 . . ?
C24_10 C27_10 H27A_10 109.5 . . ?
C24_10 C27_10 H27B_10 109.5 . . ?
H27A_10 C27_10 H27B_10 109.5 . . ?
C24_10 C27_10 H27C_10 109.5 . . ?
H27A_10 C27_10 H27C_10 109.5 . . ?
H27B_10 C27_10 H27C_10 109.5 . . ?
O29_10 C28_10 C20_10 109.8(16) . . ?
O29_10 C28_10 H28A_10 109.7 . . ?
C20_10 C28_10 H28A_10 109.7 . . ?
O29_10 C28_10 H28B_10 109.7 . . ?
C20_10 C28_10 H28B_10 109.7 . . ?
H28A_10 C28_10 H28B_10 108.2 . . ?
C28_10 O29_10 Si30_10 125.6(13) . . ?
O29_10 Si30_10 C33_10 106.2(9) . . ?
O29_10 Si30_10 C31_10 109.9(8) . . ?
C33_10 Si30_10 C31_10 110.0(11) . . ?
O29_10 Si30_10 C32_10 111.0(11) . . ?
C33_10 Si30_10 C32_10 110.6(10) . . ?
C31_10 Si30_10 C32_10 109.1(11) . . ?
Si30_10 C31_10 H31A_10 109.5 . . ?
Si30_10 C31_10 H31B_10 109.5 . . ?
H31A_10 C31_10 H31B_10 109.5 . . ?
Si30_10 C31_10 H31C_10 109.5 . . ?
H31A_10 C31_10 H31C_10 109.5 . . ?
H31B_10 C31_10 H31C_10 109.5 . . ?
Si30_10 C32_10 H32A_10 109.5 . . ?
Si30_10 C32_10 H32B_10 109.5 . . ?
H32A_10 C32_10 H32B_10 109.5 . . ?
Si30_10 C32_10 H32C_10 109.5 . . ?
H32A_10 C32_10 H32C_10 109.5 . . ?
H32B_10 C32_10 H32C_10 109.5 . . ?
C35_10 C33_10 C36_10 106.2(17) . . ?
C35_10 C33_10 C34_10 107.1(19) . . ?
C36_10 C33_10 C34_10 109.6(19) . . ?
C35_10 C33_10 Si30_10 110.8(14) . . ?
C36_10 C33_10 Si30_10 111.3(13) . . ?
C34_10 C33_10 Si30_10 111.6(12) . . ?
C33_10 C34_10 H34A_10 109.5 . . ?
C33_10 C34_10 H34B_10 109.5 . . ?
H34A_10 C34_10 H34B_10 109.5 . . ?
C33_10 C34_10 H34C_10 109.5 . . ?
H34A_10 C34_10 H34C_10 109.5 . . ?
H34B_10 C34_10 H34C_10 109.5 . . ?
C33_10 C35_10 H35A_10 109.5 . . ?
C33_10 C35_10 H35B_10 109.5 . . ?
H35A_10 C35_10 H35B_10 109.5 . . ?
C33_10 C35_10 H35C_10 109.5 . . ?
H35A_10 C35_10 H35C_10 109.5 . . ?
H35B_10 C35_10 H35C_10 109.5 . . ?
C33_10 C36_10 H36A_10 109.5 . . ?
C33_10 C36_10 H36B_10 109.5 . . ?
H36A_10 C36_10 H36B_10 109.5 . . ?
C33_10 C36_10 H36C_10 109.5 . . ?
H36A_10 C36_10 H36C_10 109.5 . . ?
H36B_10 C36_10 H36C_10 109.5 . . ?
O38_10 C37_10 C14_10 119.3(16) . . ?
O38_10 C37_10 C39_10 117.1(18) . . ?
C14_10 C37_10 C39_10 123.6(17) . . ?
C37_10 C39_10 H39A_10 109.5 . . ?
C37_10 C39_10 H39B_10 109.5 . . ?
H39A_10 C39_10 H39B_10 109.5 . . ?
C37_10 C39_10 H39C_10 109.5 . . ?
H39A_10 C39_10 H39C_10 109.5 . . ?
H39B_10 C39_10 H39C_10 109.5 . . ?
C2_11 O1_11 Ba2 132.6(10) . . ?
O1_11 C2_11 N3_11 123.1(14) . . ?
O1_11 C2_11 C7_11 123.6(16) . . ?
N3_11 C2_11 C7_11 113.1(14) . . ?
C2_11 N3_11 C4_11 126.2(14) . . ?
C2_11 N3_11 H3_11 116.9 . . ?
C4_11 N3_11 H3_11 116.9 . . ?
N11_11 C4_11 N5_11 123.4(17) . . ?
N11_11 C4_11 N3_11 117.4(16) . . ?
N5_11 C4_11 N3_11 119.2(17) . . ?
C6_11 N5_11 C4_11 116.7(16) . . ?
N5_11 C6_11 N10_11 129.5(16) . . ?
N5_11 C6_11 C7_11 128.0(16) . . ?
N10_11 C6_11 C7_11 102.4(16) . . ?
N8_11 C7_11 C6_11 112.2(14) . . ?
N8_11 C7_11 C2_11 131.0(15) . . ?
C6_11 C7_11 C2_11 116.7(17) . . ?
C9_11 N8_11 C7_11 105.4(14) . . ?
N8_11 C9_11 N10_11 111.5(14) . . ?
N8_11 C9_11 C12_11 122.2(15) . . ?
N10_11 C9_11 C12_11 126.0(14) . . ?
C9_11 N10_11 C6_11 108.4(13) . . ?
C9_11 N10_11 C18_11 125.4(15) . . ?
C6_11 N10_11 C18_11 125.9(16) . . ?
C4_11 N11_11 H11A_11 120.0 . . ?
C4_11 N11_11 H11B_11 120.0 . . ?
H11A_11 N11_11 H11B_11 120.0 . . ?
C13_11 C12_11 C17_11 120.5(15) . . ?
C13_11 C12_11 C9_11 117.7(13) . . ?
C17_11 C12_11 C9_11 121.9(15) . . ?
C12_11 C13_11 C14_11 122.0(15) . . ?
C12_11 C13_11 H13_11 119.0 . . ?
C14_11 C13_11 H13_11 119.0 . . ?
C13_11 C14_11 C15_11 117.8(16) . . ?
C13_11 C14_11 C37_11 119.0(16) . . ?
C15_11 C14_11 C37_11 122.2(17) . . ?
C16_11 C15_11 C14_11 119.4(17) . . ?
C16_11 C15_11 H15_11 120.3 . . ?
C14_11 C15_11 H15_11 120.3 . . ?
C17_11 C16_11 C15_11 120.8(18) . . ?
C17_11 C16_11 H16_11 119.6 . . ?
C15_11 C16_11 H16_11 119.6 . . ?
C12_11 C17_11 C16_11 119.0(17) . . ?
C12_11 C17_11 H17_11 120.5 . . ?
C16_11 C17_11 H17_11 120.5 . . ?
O19_11 C18_11 N10_11 110.1(15) . . ?
O19_11 C18_11 C22_11 106.7(16) . . ?
N10_11 C18_11 C22_11 112.1(14) . . ?
O19_11 C18_11 H18_11 109.3 . . ?
N10_11 C18_11 H18_11 109.3 . . ?
C22_11 C18_11 H18_11 109.3 . . ?
C18_11 O19_11 C20_11 108.7(16) . . ?
O19_11 C20_11 C21_11 112.6(17) . . ?
O19_11 C20_11 C28_11 121(2) . . ?
C21_11 C20_11 C28_11 116(3) . . ?
O19_11 C20_11 H20_11 101.1 . . ?
C21_11 C20_11 H20_11 101.1 . . ?
C28_11 C20_11 H20_11 101.1 . . ?
O25_11 C21_11 C20_11 110(2) . . ?
O25_11 C21_11 C22_11 105.5(18) . . ?
C20_11 C21_11 C22_11 101.8(17) . . ?
O25_11 C21_11 H21_11 113.1 . . ?
C20_11 C21_11 H21_11 113.1 . . ?
C22_11 C21_11 H21_11 113.1 . . ?
O23_11 C22_11 C21_11 102.4(17) . . ?
O23_11 C22_11 C18_11 102.5(18) . . ?
C21_11 C22_11 C18_11 108.0(17) . . ?
O23_11 C22_11 H22_11 114.2 . . ?
C21_11 C22_11 H22_11 114.2 . . ?
C18_11 C22_11 H22_11 114.2 . . ?
C24_11 O23_11 C22_11 110.7(18) . . ?
O25_11 C24_11 O23_11 106.9(18) . . ?
O25_11 C24_11 C27_11 112(3) . . ?
O23_11 C24_11 C27_11 109(3) . . ?
O25_11 C24_11 C26_11 108(3) . . ?
O23_11 C24_11 C26_11 111(3) . . ?
C27_11 C24_11 C26_11 110(2) . . ?
C24_11 O25_11 C21_11 109.4(19) . . ?
C24_11 C26_11 H26A_11 109.5 . . ?
C24_11 C26_11 H26B_11 109.5 . . ?
H26A_11 C26_11 H26B_11 109.5 . . ?
C24_11 C26_11 H26C_11 109.5 . . ?
H26A_11 C26_11 H26C_11 109.5 . . ?
H26B_11 C26_11 H26C_11 109.5 . . ?
C24_11 C27_11 H27A_11 109.5 . . ?
C24_11 C27_11 H27B_11 109.5 . . ?
H27A_11 C27_11 H27B_11 109.5 . . ?
C24_11 C27_11 H27C_11 109.5 . . ?
H27A_11 C27_11 H27C_11 109.5 . . ?
H27B_11 C27_11 H27C_11 109.5 . . ?
O29_11 C28_11 C20_11 92(2) . . ?
O29_11 C28_11 H28A_11 113.3 . . ?
C20_11 C28_11 H28A_11 113.3 . . ?
O29_11 C28_11 H28B_11 113.3 . . ?
C20_11 C28_11 H28B_11 113.3 . . ?
H28A_11 C28_11 H28B_11 110.7 . . ?
O29_11 Si30_11 C32_11 112(2) . . ?
O29_11 Si30_11 C33_11 104.5(17) . . ?
C32_11 Si30_11 C33_11 113.8(17) . . ?
O29_11 Si30_11 C31_11 105(2) . . ?
C32_11 Si30_11 C31_11 113(2) . . ?
C33_11 Si30_11 C31_11 108.3(17) . . ?
C28_11 O29_11 Si30_11 134(2) . . ?
Si30_11 C31_11 H31A_11 109.5 . . ?
Si30_11 C31_11 H31B_11 109.5 . . ?
H31A_11 C31_11 H31B_11 109.5 . . ?
Si30_11 C31_11 H31C_11 109.5 . . ?
H31A_11 C31_11 H31C_11 109.5 . . ?
H31B_11 C31_11 H31C_11 109.5 . . ?
Si30_11 C32_11 H32A_11 109.5 . . ?
Si30_11 C32_11 H32B_11 109.5 . . ?
H32A_11 C32_11 H32B_11 109.5 . . ?
Si30_11 C32_11 H32C_11 109.5 . . ?
H32A_11 C32_11 H32C_11 109.5 . . ?
H32B_11 C32_11 H32C_11 109.5 . . ?
C34_11 C33_11 C36_11 110(3) . . ?
C34_11 C33_11 C35_11 109(3) . . ?
C36_11 C33_11 C35_11 108(3) . . ?
C34_11 C33_11 Si30_11 114.0(19) . . ?
C36_11 C33_11 Si30_11 106.6(18) . . ?
C35_11 C33_11 Si30_11 108.8(18) . . ?
C33_11 C34_11 H34A_11 109.5 . . ?
C33_11 C34_11 H34B_11 109.5 . . ?
H34A_11 C34_11 H34B_11 109.5 . . ?
C33_11 C34_11 H34C_11 109.5 . . ?
H34A_11 C34_11 H34C_11 109.5 . . ?
H34B_11 C34_11 H34C_11 109.5 . . ?
C33_11 C35_11 H35A_11 109.5 . . ?
C33_11 C35_11 H35B_11 109.5 . . ?
H35A_11 C35_11 H35B_11 109.5 . . ?
C33_11 C35_11 H35C_11 109.5 . . ?
H35A_11 C35_11 H35C_11 109.5 . . ?
H35B_11 C35_11 H35C_11 109.5 . . ?
C33_11 C36_11 H36A_11 109.5 . . ?
C33_11 C36_11 H36B_11 109.5 . . ?
H36A_11 C36_11 H36B_11 109.5 . . ?
C33_11 C36_11 H36C_11 109.5 . . ?
H36A_11 C36_11 H36C_11 109.5 . . ?
H36B_11 C36_11 H36C_11 109.5 . . ?
O38_11 C37_11 C14_11 118.5(18) . . ?
O38_11 C37_11 C39_11 114(2) . . ?
C14_11 C37_11 C39_11 127(2) . . ?
C37_11 C39_11 H39A_11 109.5 . . ?
C37_11 C39_11 H39B_11 109.5 . . ?
H39A_11 C39_11 H39B_11 109.5 . . ?
C37_11 C39_11 H39C_11 109.5 . . ?
H39A_11 C39_11 H39C_11 109.5 . . ?
H39B_11 C39_11 H39C_11 109.5 . . ?
C2_12 O1_12 Ba2 134.4(8) . . ?
O1_12 C2_12 C7_12 128.1(14) . . ?
O1_12 C2_12 N3_12 118.1(12) . . ?
C7_12 C2_12 N3_12 113.7(13) . . ?
C4_12 N3_12 C2_12 124.1(12) . . ?
C4_12 N3_12 H3_12 117.9 . . ?
C2_12 N3_12 H3_12 117.9 . . ?
N11_12 C4_12 N5_12 118.2(14) . . ?
N11_12 C4_12 N3_12 119.0(13) . . ?
N5_12 C4_12 N3_12 122.8(14) . . ?
C6_12 N5_12 C4_12 113.1(13) . . ?
N5_12 C6_12 N10_12 126.2(14) . . ?
N5_12 C6_12 C7_12 128.6(14) . . ?
N10_12 C6_12 C7_12 105.1(14) . . ?
N8_12 C7_12 C2_12 130.2(14) . . ?
N8_12 C7_12 C6_12 112.2(13) . . ?
C2_12 C7_12 C6_12 117.5(14) . . ?
C9_12 N8_12 C7_12 104.2(13) . . ?
N8_12 C9_12 N10_12 112.8(11) . . ?
N8_12 C9_12 C12_12 122.6(14) . . ?
N10_12 C9_12 C12_12 124.5(13) . . ?
C6_12 N10_12 C9_12 105.7(11) . . ?
C6_12 N10_12 C18_12 126.8(13) . . ?
C9_12 N10_12 C18_12 127.5(12) . . ?
C4_12 N11_12 H11A_12 120.0 . . ?
C4_12 N11_12 H11B_12 120.0 . . ?
H11A_12 N11_12 H11B_12 120.0 . . ?
C17_12 C12_12 C13_12 121.9(14) . . ?
C17_12 C12_12 C9_12 123.2(15) . . ?
C13_12 C12_12 C9_12 114.9(13) . . ?
C12_12 C13_12 C14_12 122.3(16) . . ?
C12_12 C13_12 H13_12 118.9 . . ?
C14_12 C13_12 H13_12 118.9 . . ?
C13_12 C14_12 C15_12 115.2(17) . . ?
C13_12 C14_12 C37_12^a 114.0(18) . . ?
C15_12 C14_12 C37_12^a 129.0(19) . . ?
C13_12 C14_12 H14_12^b 123.3 . . ?
C15_12 C14_12 H14_12^b 121.4 . . ?
C14_12 C15_12 C16_12 123.8(18) . . ?
C14_12 C15_12 H15_12 118.1 . . ?
C16_12 C15_12 H15_12 118.1 . . ?
C15_12 C16_12 C17_12 118.8(17) . . ?
C15_12 C16_12 H16_12^a 120.6 . . ?
C17_12 C16_12 H16_12^a 120.6 . . ?
C12_12 C17_12 C16_12 117.6(16) . . ?
C12_12 C17_12 H17_12 121.2 . . ?
C16_12 C17_12 H17_12 121.2 . . ?
O19_12 C18_12 N10_12 110.6(11) . . ?
O19_12 C18_12 C22_12 108.8(11) . . ?
N10_12 C18_12 C22_12 113.8(11) . . ?
O19_12 C18_12 H18_12 107.8 . . ?
N10_12 C18_12 H18_12 107.8 . . ?
C22_12 C18_12 H18_12 107.8 . . ?
C18_12 O19_12 C20_12 110.6(11) . . ?
O19_12 C20_12 C28_12 111.0(14) . . ?
O19_12 C20_12 C21_12 107.7(11) . . ?
C28_12 C20_12 C21_12 111.5(15) . . ?
O19_12 C20_12 H20_12 108.9 . . ?
C28_12 C20_12 H20_12 108.9 . . ?
C21_12 C20_12 H20_12 108.9 . . ?
O25_12 C21_12 C22_12 103.5(12) . . ?
O25_12 C21_12 C20_12 115.5(14) . . ?
C22_12 C21_12 C20_12 103.4(12) . . ?
O25_12 C21_12 H21_12 111.3 . . ?
C22_12 C21_12 H21_12 111.3 . . ?
C20_12 C21_12 H21_12 111.3 . . ?
O23_12 C22_12 C18_12 117.5(15) . . ?
O23_12 C22_12 C21_12 107.3(12) . . ?
C18_12 C22_12 C21_12 105.9(11) . . ?
O23_12 C22_12 H22_12 108.6 . . ?
C18_12 C22_12 H22_12 108.6 . . ?
C21_12 C22_12 H22_12 108.6 . . ?
C22_12 O23_12 C24_12 108.9(12) . . ?
O23_12 C24_12 O25_12 102.8(11) . . ?
O23_12 C24_12 C27_12 107.6(15) . . ?
O25_12 C24_12 C27_12 107.5(17) . . ?
O23_12 C24_12 C26_12 107.6(16) . . ?
O25_12 C24_12 C26_12 109.7(16) . . ?
C27_12 C24_12 C26_12 120.2(17) . . ?
C21_12 O25_12 C24_12 108.7(13) . . ?
C24_12 C26_12 H26A_12 109.5 . . ?
C24_12 C26_12 H26B_12 109.5 . . ?
H26A_12 C26_12 H26B_12 109.5 . . ?
C24_12 C26_12 H26C_12 109.5 . . ?
H26A_12 C26_12 H26C_12 109.5 . . ?
H26B_12 C26_12 H26C_12 109.5 . . ?
C24_12 C27_12 H27A_12 109.5 . . ?
C24_12 C27_12 H27B_12 109.5 . . ?
H27A_12 C27_12 H27B_12 109.5 . . ?
C24_12 C27_12 H27C_12 109.5 . . ?
H27A_12 C27_12 H27C_12 109.5 . . ?
H27B_12 C27_12 H27C_12 109.5 . . ?
O29_12 C28_12 C20_12 110.7(15) . . ?
O29_12 C28_12 H28A_12 109.5 . . ?
C20_12 C28_12 H28A_12 109.5 . . ?
O29_12 C28_12 H28B_12 109.5 . . ?
C20_12 C28_12 H28B_12 109.5 . . ?
H28A_12 C28_12 H28B_12 108.1 . . ?
C28_12 O29_12 Si30_12 129.7(11) . . ?
O29_12 Si30_12 C32_12 112.0(9) . . ?
O29_12 Si30_12 C31_12 105.2(10) . . ?
C32_12 Si30_12 C31_12 111.4(13) . . ?
O29_12 Si30_12 C33_12 108.0(9) . . ?
C32_12 Si30_12 C33_12 110.3(10) . . ?
C31_12 Si30_12 C33_12 109.8(9) . . ?
Si30_12 C31_12 H31A_12 109.5 . . ?
Si30_12 C31_12 H31B_12 109.5 . . ?
H31A_12 C31_12 H31B_12 109.5 . . ?
Si30_12 C31_12 H31C_12 109.5 . . ?
H31A_12 C31_12 H31C_12 109.5 . . ?
H31B_12 C31_12 H31C_12 109.5 . . ?
Si30_12 C32_12 H32A_12 109.5 . . ?
Si30_12 C32_12 H32B_12 109.5 . . ?
H32A_12 C32_12 H32B_12 109.5 . . ?
Si30_12 C32_12 H32C_12 109.5 . . ?
H32A_12 C32_12 H32C_12 109.5 . . ?
H32B_12 C32_12 H32C_12 109.5 . . ?
C36_12 C33_12 C34_12 110.0(16) . . ?
C36_12 C33_12 C35_12 113.8(18) . . ?
C34_12 C33_12 C35_12 105.9(17) . . ?
C36_12 C33_12 Si30_12 109.6(13) . . ?
C34_12 C33_12 Si30_12 109.4(13) . . ?
C35_12 C33_12 Si30_12 108.0(11) . . ?
C33_12 C34_12 H34A_12 109.5 . . ?
C33_12 C34_12 H34B_12 109.5 . . ?
H34A_12 C34_12 H34B_12 109.5 . . ?
C33_12 C34_12 H34C_12 109.5 . . ?
H34A_12 C34_12 H34C_12 109.5 . . ?
H34B_12 C34_12 H34C_12 109.5 . . ?
C33_12 C35_12 H35A_12 109.5 . . ?
C33_12 C35_12 H35B_12 109.5 . . ?
H35A_12 C35_12 H35B_12 109.5 . . ?
C33_12 C35_12 H35C_12 109.5 . . ?
H35A_12 C35_12 H35C_12 109.5 . . ?
H35B_12 C35_12 H35C_12 109.5 . . ?
C33_12 C36_12 H36A_12 109.5 . . ?
C33_12 C36_12 H36B_12 109.5 . . ?
H36A_12 C36_12 H36B_12 109.5 . . ?
C33_12 C36_12 H36C_12 109.5 . . ?
H36A_12 C36_12 H36C_12 109.5 . . ?
H36B_12 C36_12 H36C_12 109.5 . . ?
O38_12^a C37_12^a C14_12 124(3) . . ?
O38_12^a C37_12^a C39_12^a 112(3) . . ?
C14_12 C37_12^a C39_12^a 124(3) . . ?
C37_12^a C39_12^a H39A_12^a 109.5 . . ?
C37_12^a C39_12^a H39B_12^a 109.5 . . ?
H39A_12^a C39_12^a H39B_12^a 109.5 . . ?
C37_12^a C39_12^a H39C_12^a 109.5 . . ?
H39A_12^a C39_12^a H39C_12^a 109.5 . . ?
H39B_12^a C39_12^a H39C_12^a 109.5 . . ?
O38B_12^b C37B_12^b C39B_12^b 122(3) . . ?
C37B_12^b C39B_12^b H39D_12^b 109.5 . . ?
C37B_12^b C39B_12^b H39E_12^b 109.5 . . ?
H39D_12^b C39B_12^b H39E_12^b 109.5 . . ?
C37B_12^b C39B_12^b H39F_12^b 109.5 . . ?
H39D_12^b C39B_12^b H39F_12^b 109.5 . . ?
H39E_12^b C39B_12^b H39F_12^b 109.5 . . ?
C2_13 O1_13 Ba2 129.2(10) . . ?
O1_13 C2_13 N3_13 119.7(14) . . ?
O1_13 C2_13 C7_13 126.6(17) . . ?
N3_13 C2_13 C7_13 113.6(15) . . ?
C2_13 N3_13 C4_13 125.3(14) . . ?
C2_13 N3_13 H3_13 117.4 . . ?
C4_13 N3_13 H3_13 117.4 . . ?
N11_13 C4_13 N3_13 120.3(15) . . ?
N11_13 C4_13 N5_13 119.1(16) . . ?
N3_13 C4_13 N5_13 120.5(17) . . ?
C6_13 N5_13 C4_13 113.6(15) . . ?
N5_13 C6_13 C7_13 128.5(16) . . ?
N5_13 C6_13 N10_13 126.8(16) . . ?
C7_13 C6_13 N10_13 104.6(18) . . ?
C6_13 C7_13 N8_13 112.9(15) . . ?
C6_13 C7_13 C2_13 118.4(17) . . ?
N8_13 C7_13 C2_13 128.7(17) . . ?
C9_13 N8_13 C7_13 103.3(16) . . ?
N8_13 C9_13 N10_13 111.9(14) . . ?
N8_13 C9_13 C12_13 122.7(18) . . ?
N10_13 C9_13 C12_13 125.2(16) . . ?
C6_13 N10_13 C9_13 107.2(14) . . ?
C6_13 N10_13 C18_13 129.3(17) . . ?
C9_13 N10_13 C18_13 123.4(15) . . ?
C4_13 N11_13 H11A_13 120.0 . . ?
C4_13 N11_13 H11B_13 120.0 . . ?
H11A_13 N11_13 H11B_13 120.0 . . ?
C13_13 C12_13 C17_13 119.4(16) . . ?
C13_13 C12_13 C9_13 116.9(16) . . ?
C17_13 C12_13 C9_13 123.1(18) . . ?
C12_13 C13_13 C14_13 121.7(18) . . ?
C12_13 C13_13 H13_13 119.1 . . ?
C14_13 C13_13 H13_13 119.1 . . ?
C13_13 C14_13 C15_13 117.3(17) . . ?
C13_13 C14_13 C37_13 116.7(19) . . ?
C15_13 C14_13 C37_13 125.2(18) . . ?
C16_13 C15_13 C14_13 119.8(19) . . ?
C16_13 C15_13 H15_13 120.1 . . ?
C14_13 C15_13 H15_13 120.1 . . ?
C17_13 C16_13 C15_13 122(2) . . ?
C17_13 C16_13 H16_13 118.9 . . ?
C15_13 C16_13 H16_13 118.9 . . ?
C16_13 C17_13 C12_13 118.8(19) . . ?
C16_13 C17_13 H17_13 120.6 . . ?
C12_13 C17_13 H17_13 120.6 . . ?
O19_13 C18_13 N10_13 111.8(14) . . ?
O19_13 C18_13 C22_13 107.6(15) . . ?
N10_13 C18_13 C22_13 114.7(14) . . ?
O19_13 C18_13 H18_13 107.5 . . ?
N10_13 C18_13 H18_13 107.5 . . ?
C22_13 C18_13 H18_13 107.5 . . ?
C18_13 O19_13 C20_13 112.6(17) . . ?
O19_13 C20_13 C28_13 110.8(19) . . ?
O19_13 C20_13 C21_13 104.9(16) . . ?
C28_13 C20_13 C21_13 120(2) . . ?
O19_13 C20_13 H20_13 106.7 . . ?
C28_13 C20_13 H20_13 106.7 . . ?
C21_13 C20_13 H20_13 106.7 . . ?
O25_13 C21_13 C20_13 109.3(19) . . ?
O25_13 C21_13 C22_13 99.6(15) . . ?
C20_13 C21_13 C22_13 103.6(15) . . ?
O25_13 C21_13 H21_13 114.3 . . ?
C20_13 C21_13 H21_13 114.3 . . ?
C22_13 C21_13 H21_13 114.3 . . ?
O23_13 C22_13 C18_13 111.3(16) . . ?
O23_13 C22_13 C21_13 103.7(13) . . ?
C18_13 C22_13 C21_13 104.4(14) . . ?
O23_13 C22_13 H22_13 112.3 . . ?
C18_13 C22_13 H22_13 112.3 . . ?
C21_13 C22_13 H22_13 112.3 . . ?
C22_13 O23_13 C24_13 112.9(15) . . ?
O25_13 C24_13 O23_13 100.7(15) . . ?
O25_13 C24_13 C27_13 112(2) . . ?
O23_13 C24_13 C27_13 115(2) . . ?
O25_13 C24_13 C26_13 111(2) . . ?
O23_13 C24_13 C26_13 111(2) . . ?
C27_13 C24_13 C26_13 108(2) . . ?
C24_13 O25_13 C21_13 109.0(16) . . ?
C24_13 C26_13 H26A_13 109.5 . . ?
C24_13 C26_13 H26B_13 109.5 . . ?
H26A_13 C26_13 H26B_13 109.5 . . ?
C24_13 C26_13 H26C_13 109.5 . . ?
H26A_13 C26_13 H26C_13 109.5 . . ?
H26B_13 C26_13 H26C_13 109.5 . . ?
C24_13 C27_13 H27A_13 109.5 . . ?
C24_13 C27_13 H27B_13 109.5 . . ?
H27A_13 C27_13 H27B_13 109.5 . . ?
C24_13 C27_13 H27C_13 109.5 . . ?
H27A_13 C27_13 H27C_13 109.5 . . ?
H27B_13 C27_13 H27C_13 109.5 . . ?
O29_13 C28_13 C20_13 108(2) . . ?
O29_13 C28_13 H28A_13 110.0 . . ?
C20_13 C28_13 H28A_13 110.0 . . ?
O29_13 C28_13 H28B_13 110.0 . . ?
C20_13 C28_13 H28B_13 110.0 . . ?
H28A_13 C28_13 H28B_13 108.4 . . ?
C28_13 O29_13 Si30_13 122.7(17) . . ?
O29_13 Si30_13 C32_13 108.8(15) . . ?
O29_13 Si30_13 C31_13 109.3(11) . . ?
C32_13 Si30_13 C31_13 109.3(14) . . ?
O29_13 Si30_13 C33_13 104.6(12) . . ?
C32_13 Si30_13 C33_13 113.9(12) . . ?
C31_13 Si30_13 C33_13 110.9(12) . . ?
Si30_13 C31_13 H31A_13 109.5 . . ?
Si30_13 C31_13 H31B_13 109.5 . . ?
H31A_13 C31_13 H31B_13 109.5 . . ?
Si30_13 C31_13 H31C_13 109.5 . . ?
H31A_13 C31_13 H31C_13 109.5 . . ?
H31B_13 C31_13 H31C_13 109.5 . . ?
Si30_13 C32_13 H32A_13 109.5 . . ?
Si30_13 C32_13 H32B_13 109.5 . . ?
H32A_13 C32_13 H32B_13 109.5 . . ?
Si30_13 C32_13 H32C_13 109.5 . . ?
H32A_13 C32_13 H32C_13 109.5 . . ?
H32B_13 C32_13 H32C_13 109.5 . . ?
C34_13 C33_13 C36_13 111.1(19) . . ?
C34_13 C33_13 C35_13 111(2) . . ?
C36_13 C33_13 C35_13 107.9(19) . . ?
C34_13 C33_13 Si30_13 110.4(13) . . ?
C36_13 C33_13 Si30_13 107.2(14) . . ?
C35_13 C33_13 Si30_13 108.7(14) . . ?
C33_13 C34_13 H34A_13 109.5 . . ?
C33_13 C34_13 H34B_13 109.5 . . ?
H34A_13 C34_13 H34B_13 109.5 . . ?
C33_13 C34_13 H34C_13 109.5 . . ?
H34A_13 C34_13 H34C_13 109.5 . . ?
H34B_13 C34_13 H34C_13 109.5 . . ?
C33_13 C35_13 H35A_13 109.5 . . ?
C33_13 C35_13 H35B_13 109.5 . . ?
H35A_13 C35_13 H35B_13 109.5 . . ?
C33_13 C35_13 H35C_13 109.5 . . ?
H35A_13 C35_13 H35C_13 109.5 . . ?
H35B_13 C35_13 H35C_13 109.5 . . ?
C33_13 C36_13 H36A_13 109.5 . . ?
C33_13 C36_13 H36B_13 109.5 . . ?
H36A_13 C36_13 H36B_13 109.5 . . ?
C33_13 C36_13 H36C_13 109.5 . . ?
H36A_13 C36_13 H36C_13 109.5 . . ?
H36B_13 C36_13 H36C_13 109.5 . . ?
O38_13 C37_13 C14_13 120(2) . . ?
O38_13 C37_13 C39_13 116(2) . . ?
C14_13 C37_13 C39_13 124(2) . . ?
C37_13 C39_13 H39A_13 109.5 . . ?
C37_13 C39_13 H39B_13 109.5 . . ?
H39A_13 C39_13 H39B_13 109.5 . . ?
C37_13 C39_13 H39C_13 109.5 . . ?
H39A_13 C39_13 H39C_13 109.5 . . ?
H39B_13 C39_13 H39C_13 109.5 . . ?
C2_14 O1_14 Ba2 130.8(9) . . ?
O1_14 C2_14 C7_14 128.9(14) . . ?
O1_14 C2_14 N3_14 120.5(14) . . ?
C7_14 C2_14 N3_14 110.6(13) . . ?
C4_14 N3_14 C2_14 125.6(14) . . ?
C4_14 N3_14 H3_14 117.2 . . ?
C2_14 N3_14 H3_14 117.2 . . ?
N5_14 C4_14 N11_14 119.8(15) . . ?
N5_14 C4_14 N3_14 123.4(16) . . ?
N11_14 C4_14 N3_14 116.8(17) . . ?
C4_14 N5_14 C6_14 112.6(14) . . ?
C7_14 C6_14 N5_14 128.1(17) . . ?
C7_14 C6_14 N10_14 105.8(15) . . ?
N5_14 C6_14 N10_14 126.0(14) . . ?
C6_14 C7_14 N8_14 111.9(14) . . ?
C6_14 C7_14 C2_14 119.7(15) . . ?
N8_14 C7_14 C2_14 128.4(14) . . ?
C9_14 N8_14 C7_14 104.2(12) . . ?
N8_14 C9_14 N10_14 111.7(13) . . ?
N8_14 C9_14 C12_14 123.1(13) . . ?
N10_14 C9_14 C12_14 125.0(13) . . ?
C6_14 N10_14 C9_14 106.4(12) . . ?
C6_14 N10_14 C18_14 127.3(14) . . ?
C9_14 N10_14 C18_14 126.4(14) . . ?
C4_14 N11_14 H11A_14 120.0 . . ?
C4_14 N11_14 H11B_14 120.0 . . ?
H11A_14 N11_14 H11B_14 120.0 . . ?
C13_14 C12_14 C17_14 120.7(13) . . ?
C13_14 C12_14 C9_14 118.7(12) . . ?
C17_14 C12_14 C9_14 120.6(13) . . ?
C14_14 C13_14 C12_14 121.7(13) . . ?
C14_14 C13_14 H13_14 119.2 . . ?
C12_14 C13_14 H13_14 119.2 . . ?
C13_14 C14_14 C15_14 118.8(13) . . ?
C13_14 C14_14 C37_14 116.9(12) . . ?
C15_14 C14_14 C37_14 124.3(13) . . ?
C16_14 C15_14 C14_14 119.6(14) . . ?
C16_14 C15_14 H15_14 120.2 . . ?
C14_14 C15_14 H15_14 120.2 . . ?
C15_14 C16_14 C17_14 123.2(15) . . ?
C15_14 C16_14 H16_14 118.4 . . ?
C17_14 C16_14 H16_14 118.4 . . ?
C12_14 C17_14 C16_14 116.0(14) . . ?
C12_14 C17_14 H17_14 122.0 . . ?
C16_14 C17_14 H17_14 122.0 . . ?
O19_14 C18_14 N10_14 110.1(12) . . ?
O19_14 C18_14 C22_14 109.1(13) . . ?
N10_14 C18_14 C22_14 113.3(14) . . ?
O19_14 C18_14 H18_14 108.0 . . ?
N10_14 C18_14 H18_14 108.0 . . ?
C22_14 C18_14 H18_14 108.0 . . ?
C18_14 O19_14 C20_14 108.1(13) . . ?
O19_14 C20_14 C28_14 110.4(17) . . ?
O19_14 C20_14 C21_14 110.1(13) . . ?
C28_14 C20_14 C21_14 113.2(17) . . ?
O19_14 C20_14 H20_14 107.7 . . ?
C28_14 C20_14 H20_14 107.7 . . ?
C21_14 C20_14 H20_14 107.7 . . ?
O25_14 C21_14 C22_14 105.1(14) . . ?
O25_14 C21_14 C20_14 115.9(19) . . ?
C22_14 C21_14 C20_14 103.2(14) . . ?
O25_14 C21_14 H21_14 110.7 . . ?
C22_14 C21_14 H21_14 110.7 . . ?
C20_14 C21_14 H21_14 110.7 . . ?
O23_14 C22_14 C21_14 107.4(13) . . ?
O23_14 C22_14 C18_14 112.3(17) . . ?
C21_14 C22_14 C18_14 107.9(14) . . ?
O23_14 C22_14 H22_14 109.8 . . ?
C21_14 C22_14 H22_14 109.8 . . ?
C18_14 C22_14 H22_14 109.8 . . ?
C22_14 O23_14 C24_14 108.1(15) . . ?
O25_14 C24_14 O23_14 107.0(16) . . ?
O25_14 C24_14 C26_14 107(2) . . ?
O23_14 C24_14 C26_14 111(2) . . ?
O25_14 C24_14 C27_14 111(2) . . ?
O23_14 C24_14 C27_14 108(2) . . ?
C26_14 C24_14 C27_14 113(2) . . ?
C24_14 O25_14 C21_14 108.5(15) . . ?
C24_14 C26_14 H26A_14 109.5 . . ?
C24_14 C26_14 H26B_14 109.5 . . ?
H26A_14 C26_14 H26B_14 109.5 . . ?
C24_14 C26_14 H26C_14 109.5 . . ?
H26A_14 C26_14 H26C_14 109.5 . . ?
H26B_14 C26_14 H26C_14 109.5 . . ?
C24_14 C27_14 H27A_14 109.5 . . ?
C24_14 C27_14 H27B_14 109.5 . . ?
H27A_14 C27_14 H27B_14 109.5 . . ?
C24_14 C27_14 H27C_14 109.5 . . ?
H27A_14 C27_14 H27C_14 109.5 . . ?
H27B_14 C27_14 H27C_14 109.5 . . ?
O29_14 C28_14 C20_14 109(2) . . ?
O29_14 C28_14 H28A_14 109.8 . . ?
C20_14 C28_14 H28A_14 109.8 . . ?
O29_14 C28_14 H28B_14 109.8 . . ?
C20_14 C28_14 H28B_14 109.8 . . ?
H28A_14 C28_14 H28B_14 108.3 . . ?
C28_14 O29_14 Si30_14 124.8(18) . . ?
O29_14 Si30_14 C33_14 105.3(15) . . ?
O29_14 Si30_14 C32_14 110.5(12) . . ?
C33_14 Si30_14 C32_14 112.0(15) . . ?
O29_14 Si30_14 C31_14 107.2(17) . . ?
C33_14 Si30_14 C31_14 107.7(14) . . ?
C32_14 Si30_14 C31_14 113.7(17) . . ?
Si30_14 C31_14 H31A_14 109.5 . . ?
Si30_14 C31_14 H31B_14 109.5 . . ?
H31A_14 C31_14 H31B_14 109.5 . . ?
Si30_14 C31_14 H31C_14 109.5 . . ?
H31A_14 C31_14 H31C_14 109.5 . . ?
H31B_14 C31_14 H31C_14 109.5 . . ?
Si30_14 C32_14 H32A_14 109.5 . . ?
Si30_14 C32_14 H32B_14 109.5 . . ?
H32A_14 C32_14 H32B_14 109.5 . . ?
Si30_14 C32_14 H32C_14 109.5 . . ?
H32A_14 C32_14 H32C_14 109.5 . . ?
H32B_14 C32_14 H32C_14 109.5 . . ?
C36_14 C33_14 C34_14 111(2) . . ?
C36_14 C33_14 C35_14 108(2) . . ?
C34_14 C33_14 C35_14 108(2) . . ?
C36_14 C33_14 Si30_14 108.9(17) . . ?
C34_14 C33_14 Si30_14 112.3(17) . . ?
C35_14 C33_14 Si30_14 108.7(16) . . ?
C33_14 C34_14 H34A_14 109.5 . . ?
C33_14 C34_14 H34B_14 109.5 . . ?
H34A_14 C34_14 H34B_14 109.5 . . ?
C33_14 C34_14 H34C_14 109.5 . . ?
H34A_14 C34_14 H34C_14 109.5 . . ?
H34B_14 C34_14 H34C_14 109.5 . . ?
C33_14 C35_14 H35A_14 109.5 . . ?
C33_14 C35_14 H35B_14 109.5 . . ?
H35A_14 C35_14 H35B_14 109.5 . . ?
C33_14 C35_14 H35C_14 109.5 . . ?
H35A_14 C35_14 H35C_14 109.5 . . ?
H35B_14 C35_14 H35C_14 109.5 . . ?
C33_14 C36_14 H36A_14 109.5 . . ?
C33_14 C36_14 H36B_14 109.5 . . ?
H36A_14 C36_14 H36B_14 109.5 . . ?
C33_14 C36_14 H36C_14 109.5 . . ?
H36A_14 C36_14 H36C_14 109.5 . . ?
H36B_14 C36_14 H36C_14 109.5 . . ?
O38_14 C37_14 C14_14 122.3(14) . . ?
O38_14 C37_14 C39_14 119.6(16) . . ?
C14_14 C37_14 C39_14 118.0(16) . . ?
C37_14 C39_14 H39A_14 109.5 . . ?
C37_14 C39_14 H39B_14 109.5 . . ?
H39A_14 C39_14 H39B_14 109.5 . . ?
C37_14 C39_14 H39C_14 109.5 . . ?
H39A_14 C39_14 H39C_14 109.5 . . ?
H39B_14 C39_14 H39C_14 109.5 . . ?
C2_15 O1_15 Ba2 130.7(8) . . ?
O1_15 C2_15 N3_15 120.6(12) . . ?
O1_15 C2_15 C7_15 127.0(12) . . ?
N3_15 C2_15 C7_15 112.4(11) . . ?
C2_15 N3_15 C4_15 125.3(12) . . ?
C2_15 N3_15 H3_15 117.3 . . ?
C4_15 N3_15 H3_15 117.3 . . ?
N5_15 C4_15 N11_15 118.5(13) . . ?
N5_15 C4_15 N3_15 123.7(12) . . ?
N11_15 C4_15 N3_15 117.7(12) . . ?
C4_15 N5_15 C6_15 110.6(11) . . ?
C7_15 C6_15 N10_15 106.3(12) . . ?
C7_15 C6_15 N5_15 129.1(13) . . ?
N10_15 C6_15 N5_15 124.6(11) . . ?
C6_15 C7_15 N8_15 112.2(12) . . ?
C6_15 C7_15 C2_15 118.7(12) . . ?
N8_15 C7_15 C2_15 129.0(12) . . ?
C9_15 N8_15 C7_15 104.0(11) . . ?
N8_15 C9_15 N10_15 111.6(11) . . ?
N8_15 C9_15 C12_15 122.6(11) . . ?
N10_15 C9_15 C12_15 125.6(11) . . ?
C6_15 N10_15 C9_15 105.9(10) . . ?
C6_15 N10_15 C18_15 128.7(11) . . ?
C9_15 N10_15 C18_15 125.4(11) . . ?
C4_15 N11_15 H11A_15 120.0 . . ?
C4_15 N11_15 H11B_15 120.0 . . ?
H11A_15 N11_15 H11B_15 120.0 . . ?
C13_15 C12_15 C17_15 120.6(12) . . ?
C13_15 C12_15 C9_15 118.8(11) . . ?
C17_15 C12_15 C9_15 120.6(12) . . ?
C12_15 C13_15 C14_15 122.2(12) . . ?
C12_15 C13_15 H13_15 118.9 . . ?
C14_15 C13_15 H13_15 118.9 . . ?
C13_15 C14_15 C15_15 116.1(12) . . ?
C13_15 C14_15 C37_15 119.8(12) . . ?
C15_15 C14_15 C37_15 123.8(13) . . ?
C16_15 C15_15 C14_15 122.5(14) . . ?
C16_15 C15_15 H15_15 118.8 . . ?
C14_15 C15_15 H15_15 118.8 . . ?
C15_15 C16_15 C17_15 120.8(14) . . ?
C15_15 C16_15 H16_15 119.6 . . ?
C17_15 C16_15 H16_15 119.6 . . ?
C16_15 C17_15 C12_15 117.8(13) . . ?
C16_15 C17_15 H17_15 121.1 . . ?
C12_15 C17_15 H17_15 121.1 . . ?
O19_15 C18_15 N10_15 111.0(10) . . ?
O19_15 C18_15 C22_15 108.5(10) . . ?
N10_15 C18_15 C22_15 114.6(11) . . ?
O19_15 C18_15 H18_15 107.5 . . ?
N10_15 C18_15 H18_15 107.5 . . ?
C22_15 C18_15 H18_15 107.5 . . ?
C18_15 O19_15 C20_15 110.2(11) . . ?
O19_15 C20_15 C28_15 111.9(13) . . ?
O19_15 C20_15 C21_15 108.1(10) . . ?
C28_15 C20_15 C21_15 111.4(14) . . ?
O19_15 C20_15 H20_15 108.4 . . ?
C28_15 C20_15 H20_15 108.4 . . ?
C21_15 C20_15 H20_15 108.4 . . ?
O25_15 C21_15 C22_15 103.6(10) . . ?
O25_15 C21_15 C20_15 115.5(13) . . ?
C22_15 C21_15 C20_15 105.1(11) . . ?
O25_15 C21_15 H21_15 110.7 . . ?
C22_15 C21_15 H21_15 110.7 . . ?
C20_15 C21_15 H21_15 110.7 . . ?
O23_15 C22_15 C21_15 106.6(9) . . ?
O23_15 C22_15 C18_15 113.1(12) . . ?
C21_15 C22_15 C18_15 104.5(10) . . ?
O23_15 C22_15 H22_15 110.8 . . ?
C21_15 C22_15 H22_15 110.8 . . ?
C18_15 C22_15 H22_15 110.8 . . ?
C22_15 O23_15 C24_15 108.9(9) . . ?
O25_15 C24_15 O23_15 104.1(10) . . ?
O25_15 C24_15 C26_15 108.6(15) . . ?
O23_15 C24_15 C26_15 111.3(15) . . ?
O25_15 C24_15 C27_15 109.0(14) . . ?
O23_15 C24_15 C27_15 107.5(13) . . ?
C26_15 C24_15 C27_15 115.7(15) . . ?
C21_15 O25_15 C24_15 107.9(10) . . ?
C24_15 C26_15 H26A_15 109.5 . . ?
C24_15 C26_15 H26B_15 109.5 . . ?
H26A_15 C26_15 H26B_15 109.5 . . ?
C24_15 C26_15 H26C_15 109.5 . . ?
H26A_15 C26_15 H26C_15 109.5 . . ?
H26B_15 C26_15 H26C_15 109.5 . . ?
C24_15 C27_15 H27A_15 109.5 . . ?
C24_15 C27_15 H27B_15 109.5 . . ?
H27A_15 C27_15 H27B_15 109.5 . . ?
C24_15 C27_15 H27C_15 109.5 . . ?
H27A_15 C27_15 H27C_15 109.5 . . ?
H27B_15 C27_15 H27C_15 109.5 . . ?
O29_15 C28_15 C20_15 106.3(15) . . ?
O29_15 C28_15 H28A_15 110.5 . . ?
C20_15 C28_15 H28A_15 110.5 . . ?
O29_15 C28_15 H28B_15 110.5 . . ?
C20_15 C28_15 H28B_15 110.5 . . ?
H28A_15 C28_15 H28B_15 108.7 . . ?
C28_15 O29_15 Si30_15 125.1(12) . . ?
O29_15 Si30_15 C32_15 114.7(13) . . ?
O29_15 Si30_15 C33_15 106.5(12) . . ?
C32_15 Si30_15 C33_15 114.4(12) . . ?
O29_15 Si30_15 C31_15 106.2(9) . . ?
C32_15 Si30_15 C31_15 108.9(14) . . ?
C33_15 Si30_15 C31_15 105.5(13) . . ?
Si30_15 C31_15 H31A_15 109.5 . . ?
Si30_15 C31_15 H31B_15 109.5 . . ?
H31A_15 C31_15 H31B_15 109.5 . . ?
Si30_15 C31_15 H31C_15 109.5 . . ?
H31A_15 C31_15 H31C_15 109.5 . . ?
H31B_15 C31_15 H31C_15 109.5 . . ?
Si30_15 C32_15 H32A_15 109.5 . . ?
Si30_15 C32_15 H32B_15 109.5 . . ?
H32A_15 C32_15 H32B_15 109.5 . . ?
Si30_15 C32_15 H32C_15 109.5 . . ?
H32A_15 C32_15 H32C_15 109.5 . . ?
H32B_15 C32_15 H32C_15 109.5 . . ?
C35_15 C33_15 C36_15 106(2) . . ?
C35_15 C33_15 C34_15 109(2) . . ?
C36_15 C33_15 C34_15 113(2) . . ?
C35_15 C33_15 Si30_15 106.8(15) . . ?
C36_15 C33_15 Si30_15 109.5(15) . . ?
C34_15 C33_15 Si30_15 112.3(15) . . ?
C33_15 C34_15 H34A_15 109.5 . . ?
C33_15 C34_15 H34B_15 109.5 . . ?
H34A_15 C34_15 H34B_15 109.5 . . ?
C33_15 C34_15 H34C_15 109.5 . . ?
H34A_15 C34_15 H34C_15 109.5 . . ?
H34B_15 C34_15 H34C_15 109.5 . . ?
C33_15 C35_15 H35A_15 109.5 . . ?
C33_15 C35_15 H35B_15 109.5 . . ?
H35A_15 C35_15 H35B_15 109.5 . . ?
C33_15 C35_15 H35C_15 109.5 . . ?
H35A_15 C35_15 H35C_15 109.5 . . ?
H35B_15 C35_15 H35C_15 109.5 . . ?
C33_15 C36_15 H36A_15 109.5 . . ?
C33_15 C36_15 H36B_15 109.5 . . ?
H36A_15 C36_15 H36B_15 109.5 . . ?
C33_15 C36_15 H36C_15 109.5 . . ?
H36A_15 C36_15 H36C_15 109.5 . . ?
H36B_15 C36_15 H36C_15 109.5 . . ?
O38_15 C37_15 C39_15 117.8(14) . . ?
O38_15 C37_15 C14_15 119.5(13) . . ?
C39_15 C37_15 C14_15 122.7(14) . . ?
C37_15 C39_15 H39A_15 109.5 . . ?
C37_15 C39_15 H39B_15 109.5 . . ?
H39A_15 C39_15 H39B_15 109.5 . . ?
C37_15 C39_15 H39C_15 109.5 . . ?
H39A_15 C39_15 H39C_15 109.5 . . ?
H39B_15 C39_15 H39C_15 109.5 . . ?
C2_16 O1_16 Ba2 135.0(8) . . ?
O1_16 C2_16 N3_16 121.3(13) . . ?
O1_16 C2_16 C7_16 126.9(13) . . ?
N3_16 C2_16 C7_16 111.8(13) . . ?
C4_16 N3_16 C2_16 124.2(12) . . ?
C4_16 N3_16 H3_16 117.9 . . ?
C2_16 N3_16 H3_16 117.9 . . ?
N5_16 C4_16 N3_16 125.5(13) . . ?
N5_16 C4_16 N11_16 117.8(14) . . ?
N3_16 C4_16 N11_16 116.6(12) . . ?
C4_16 N5_16 C6_16 111.9(12) . . ?
C7_16 C6_16 N10_16 109.0(12) . . ?
C7_16 C6_16 N5_16 125.1(12) . . ?
N10_16 C6_16 N5_16 125.9(12) . . ?
C6_16 C7_16 C2_16 121.3(13) . . ?
C6_16 C7_16 N8_16 108.1(12) . . ?
C2_16 C7_16 N8_16 130.6(13) . . ?
C9_16 N8_16 C7_16 105.9(12) . . ?
N8_16 C9_16 N10_16 111.8(11) . . ?
N8_16 C9_16 C12_16 121.4(13) . . ?
N10_16 C9_16 C12_16 126.3(13) . . ?
C6_16 N10_16 C9_16 105.1(11) . . ?
C6_16 N10_16 C18_16 128.7(12) . . ?
C9_16 N10_16 C18_16 126.1(11) . . ?
C4_16 N11_16 H11A_16 120.0 . . ?
C4_16 N11_16 H11B_16 120.0 . . ?
H11A_16 N11_16 H11B_16 120.0 . . ?
C17_16 C12_16 C13_16 120.6(13) . . ?
C17_16 C12_16 C9_16 122.0(14) . . ?
C13_16 C12_16 C9_16 117.3(13) . . ?
C14_16 C13_16 C12_16 121.3(15) . . ?
C14_16 C13_16 H13_16 119.3 . . ?
C12_16 C13_16 H13_16 119.3 . . ?
C13_16 C14_16 C15_16 116.7(15) . . ?
C13_16 C14_16 C37_16 117.6(15) . . ?
C15_16 C14_16 C37_16 125.8(16) . . ?
C16_16 C15_16 C14_16 122.4(17) . . ?
C16_16 C15_16 H15_16 118.8 . . ?
C14_16 C15_16 H15_16 118.8 . . ?
C15_16 C16_16 C17_16 120.1(16) . . ?
C15_16 C16_16 H16_16 119.9 . . ?
C17_16 C16_16 H16_16 119.9 . . ?
C12_16 C17_16 C16_16 118.5(16) . . ?
C12_16 C17_16 H17_16 120.7 . . ?
C16_16 C17_16 H17_16 120.7 . . ?
O19_16 C18_16 N10_16 109.1(11) . . ?
O19_16 C18_16 C22_16 106.8(11) . . ?
N10_16 C18_16 C22_16 113.9(11) . . ?
O19_16 C18_16 H18_16 109.0 . . ?
N10_16 C18_16 H18_16 109.0 . . ?
C22_16 C18_16 H18_16 109.0 . . ?
C18_16 O19_16 C20_16 108.9(11) . . ?
O19_16 C20_16 C28_16 114(2) . . ?
O19_16 C20_16 C21_16 108.7(12) . . ?
C28_16 C20_16 C21_16 98.7(16) . . ?
O19_16 C20_16 H20_16 111.5 . . ?
C28_16 C20_16 H20_16 111.5 . . ?
C21_16 C20_16 H20_16 111.5 . . ?
O25_16 C21_16 C22_16 108.8(14) . . ?
O25_16 C21_16 C20_16 108.7(15) . . ?
C22_16 C21_16 C20_16 101.4(12) . . ?
O25_16 C21_16 H21_16 112.4 . . ?
C22_16 C21_16 H21_16 112.4 . . ?
C20_16 C21_16 H21_16 112.4 . . ?
O23_16 C22_16 C21_16 98.6(12) . . ?
O23_16 C22_16 C18_16 106.7(12) . . ?
C21_16 C22_16 C18_16 109.1(12) . . ?
O23_16 C22_16 H22_16 113.8 . . ?
C21_16 C22_16 H22_16 113.8 . . ?
C18_16 C22_16 H22_16 113.8 . . ?
C24_16 O23_16 C22_16 109.8(12) . . ?
O23_16 C24_16 O25_16 103.9(13) . . ?
O23_16 C24_16 C27_16 109.4(18) . . ?
O25_16 C24_16 C27_16 112.5(18) . . ?
O23_16 C24_16 C26_16 107.8(14) . . ?
O25_16 C24_16 C26_16 109.0(18) . . ?
C27_16 C24_16 C26_16 113.7(16) . . ?
C21_16 O25_16 C24_16 107.4(13) . . ?
C24_16 C26_16 H26A_16 109.5 . . ?
C24_16 C26_16 H26B_16 109.5 . . ?
H26A_16 C26_16 H26B_16 109.5 . . ?
C24_16 C26_16 H26C_16 109.5 . . ?
H26A_16 C26_16 H26C_16 109.5 . . ?
H26B_16 C26_16 H26C_16 109.5 . . ?
C24_16 C27_16 H27A_16 109.5 . . ?
C24_16 C27_16 H27B_16 109.5 . . ?
H27A_16 C27_16 H27B_16 109.5 . . ?
C24_16 C27_16 H27C_16 109.5 . . ?
H27A_16 C27_16 H27C_16 109.5 . . ?
H27B_16 C27_16 H27C_16 109.5 . . ?
O29_16 C28_16 C20_16 105(2) . . ?
O29_16 C28_16 H28A_16 110.8 . . ?
C20_16 C28_16 H28A_16 110.8 . . ?
O29_16 C28_16 H28B_16 110.8 . . ?
C20_16 C28_16 H28B_16 110.8 . . ?
H28A_16 C28_16 H28B_16 108.9 . . ?
C28_16 O29_16 Si30_16 131(3) . . ?
O29_16 Si30_16 C33_16 109.5(16) . . ?
O29_16 Si30_16 C32_16 109.7(17) . . ?
C33_16 Si30_16 C32_16 111.3(16) . . ?
O29_16 Si30_16 C31_16 109.7(19) . . ?
C33_16 Si30_16 C31_16 110.1(17) . . ?
C32_16 Si30_16 C31_16 106.5(19) . . ?
Si30_16 C31_16 H31A_16 109.5 . . ?
Si30_16 C31_16 H31B_16 109.5 . . ?
H31A_16 C31_16 H31B_16 109.5 . . ?
Si30_16 C31_16 H31C_16 109.5 . . ?
H31A_16 C31_16 H31C_16 109.5 . . ?
H31B_16 C31_16 H31C_16 109.5 . . ?
Si30_16 C32_16 H32A_16 109.5 . . ?
Si30_16 C32_16 H32B_16 109.5 . . ?
H32A_16 C32_16 H32B_16 109.5 . . ?
Si30_16 C32_16 H32C_16 109.5 . . ?
H32A_16 C32_16 H32C_16 109.5 . . ?
H32B_16 C32_16 H32C_16 109.5 . . ?
C34_16 C33_16 C36_16 110(3) . . ?
C34_16 C33_16 C35_16 109(3) . . ?
C36_16 C33_16 C35_16 110(3) . . ?
C34_16 C33_16 Si30_16 109.1(18) . . ?
C36_16 C33_16 Si30_16 110.0(18) . . ?
C35_16 C33_16 Si30_16 108.7(18) . . ?
C33_16 C34_16 H34A_16 109.5 . . ?
C33_16 C34_16 H34B_16 109.5 . . ?
H34A_16 C34_16 H34B_16 109.5 . . ?
C33_16 C34_16 H34C_16 109.5 . . ?
H34A_16 C34_16 H34C_16 109.5 . . ?
H34B_16 C34_16 H34C_16 109.5 . . ?
C33_16 C35_16 H35A_16 109.5 . . ?
C33_16 C35_16 H35B_16 109.5 . . ?
H35A_16 C35_16 H35B_16 109.5 . . ?
C33_16 C35_16 H35C_16 109.5 . . ?
H35A_16 C35_16 H35C_16 109.5 . . ?
H35B_16 C35_16 H35C_16 109.5 . . ?
C33_16 C36_16 H36A_16 109.5 . . ?
C33_16 C36_16 H36B_16 109.5 . . ?
H36A_16 C36_16 H36B_16 109.5 . . ?
C33_16 C36_16 H36C_16 109.5 . . ?
H36A_16 C36_16 H36C_16 109.5 . . ?
H36B_16 C36_16 H36C_16 109.5 . . ?
O38_16 C37_16 C39_16 119(2) . . ?
O38_16 C37_16 C14_16 122.5(18) . . ?
C39_16 C37_16 C14_16 118(2) . . ?
C37_16 C39_16 H39A_16 109.5 . . ?
C37_16 C39_16 H39B_16 109.5 . . ?
H39A_16 C39_16 H39B_16 109.5 . . ?
C37_16 C39_16 H39C_16 109.5 . . ?
H39A_16 C39_16 H39C_16 109.5 . . ?
H39B_16 C39_16 H39C_16 109.5 . . ?
O41_21 C42_21 C43_21 130(3) . . ?
O41_21 C42_21 C47_21 120(3) . . ?
C43_21 C42_21 C47_21 110(2) . . ?
C44_21 C43_21 C42_21 129(3) . . ?
C44_21 C43_21 N51_21 110(2) . . ?
C42_21 C43_21 N51_21 121(2) . . ?
C43_21 C44_21 C45_21 116(3) . . ?
C44_21 C45_21 C46_21 120(3) . . ?
C44_21 C45_21 N54_21 112(3) . . ?
C46_21 C45_21 N54_21 128(3) . . ?
C47_21 C46_21 C45_21 122(3) . . ?
C46_21 C47_21 C42_21 122(3) . . ?
C46_21 C47_21 N48_21 122(3) . . ?
C42_21 C47_21 N48_21 116(2) . . ?
O50_21 N48_21 O49_21 119(4) . . ?
O50_21 N48_21 C47_21 120(4) . . ?
O49_21 N48_21 C47_21 121(4) . . ?
O53_21 N51_21 O52_21 117(3) . . ?
O53_21 N51_21 C43_21 124(3) . . ?
O52_21 N51_21 C43_21 119(3) . . ?
O56_21 N54_21 O55_21 124(4) . . ?
O56_21 N54_21 C45_21 118(4) . . ?
O55_21 N54_21 C45_21 118(3) . . ?
N41_31 C42_31 C43_31 173(3) . . ?
N41_33^a C42_33^a C43_33^a 161(6) . . ?
N41_34 C42_34 C43_34 159(10) . . ?
N41_35 C42_35 C43_35 152(7) . . ?
N41_36 C42_36 C43_36 175(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 O1_1 C2_1 C7_1 -136.5(11) . . . . ?
Ba1 O1_1 C2_1 N3_1 38.2(16) . . . . ?
O1_1 C2_1 N3_1 C4_1 -177.2(10) . . . . ?
C7_1 C2_1 N3_1 C4_1 -1.9(16) . . . . ?
C2_1 N3_1 C4_1 N11_1 179.4(11) . . . . ?
C2_1 N3_1 C4_1 N5_1 -1.8(18) . . . . ?
N11_1 C4_1 N5_1 C6_1 -178.9(12) . . . . ?
N3_1 C4_1 N5_1 C6_1 2.2(17) . . . . ?
C4_1 N5_1 C6_1 N10_1 -179.9(13) . . . . ?
C4_1 N5_1 C6_1 C7_1 1(2) . . . . ?
O1_1 C2_1 C7_1 C6_1 179.4(12) . . . . ?
N3_1 C2_1 C7_1 C6_1 4.6(17) . . . . ?
O1_1 C2_1 C7_1 N8_1 -7(2) . . . . ?
N3_1 C2_1 C7_1 N8_1 178.4(13) . . . . ?
N5_1 C6_1 C7_1 C2_1 -5(2) . . . . ?
N10_1 C6_1 C7_1 C2_1 176.1(12) . . . . ?
N5_1 C6_1 C7_1 N8_1 -179.8(14) . . . . ?
N10_1 C6_1 C7_1 N8_1 0.8(15) . . . . ?
C2_1 C7_1 N8_1 C9_1 -174.7(15) . . . . ?
C6_1 C7_1 N8_1 C9_1 -0.5(16) . . . . ?
C7_1 N8_1 C9_1 N10_1 -0.1(18) . . . . ?
C7_1 N8_1 C9_1 C12_1 -177.4(14) . . . . ?
N5_1 C6_1 N10_1 C9_1 179.8(14) . . . . ?
C7_1 C6_1 N10_1 C9_1 -0.8(15) . . . . ?
N5_1 C6_1 N10_1 C18_1 1(2) . . . . ?
C7_1 C6_1 N10_1 C18_1 179.9(12) . . . . ?
N8_1 C9_1 N10_1 C6_1 0.6(18) . . . . ?
C12_1 C9_1 N10_1 C6_1 177.8(15) . . . . ?
N8_1 C9_1 N10_1 C18_1 179.8(13) . . . . ?
C12_1 C9_1 N10_1 C18_1 -3(2) . . . . ?
N8_1 C9_1 C12_1 C13_1 45(2) . . . . ?
N10_1 C9_1 C12_1 C13_1 -131.9(16) . . . . ?
N8_1 C9_1 C12_1 C17_1 -133.6(17) . . . . ?
N10_1 C9_1 C12_1 C17_1 49(2) . . . . ?
C17_1 C12_1 C13_1 C14_1 0.7(19) . . . . ?
C9_1 C12_1 C13_1 C14_1 -178.1(15) . . . . ?
C12_1 C13_1 C14_1 C15_1 0(2) . . . . ?
C12_1 C13_1 C14_1 C37_1 -168.2(18) . . . . ?
C13_1 C14_1 C15_1 C16_1 0(3) . . . . ?
C37_1 C14_1 C15_1 C16_1 168(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 -1(4) . . . . ?
C13_1 C12_1 C17_1 C16_1 -2(3) . . . . ?
C9_1 C12_1 C17_1 C16_1 176.8(17) . . . . ?
C15_1 C16_1 C17_1 C12_1 2(3) . . . . ?
C6_1 N10_1 C18_1 O19_1 85.4(17) . . . . ?
C9_1 N10_1 C18_1 O19_1 -93.6(18) . . . . ?
C6_1 N10_1 C18_1 C22_1 -39(2) . . . . ?
C9_1 N10_1 C18_1 C22_1 141.8(15) . . . . ?
N10_1 C18_1 O19_1 C20_1 -116.0(15) . . . . ?
C22_1 C18_1 O19_1 C20_1 9.0(18) . . . . ?
C18_1 O19_1 C20_1 C28_1 111.6(16) . . . . ?
C18_1 O19_1 C20_1 C21_1 -9.1(19) . . . . ?
O19_1 C20_1 C21_1 O25_1 -114.8(19) . . . . ?
C28_1 C20_1 C21_1 O25_1 121(2) . . . . ?
O19_1 C20_1 C21_1 C22_1 6(2) . . . . ?
C28_1 C20_1 C21_1 C22_1 -118.8(17) . . . . ?
O25_1 C21_1 C22_1 O23_1 7(2) . . . . ?
C20_1 C21_1 C22_1 O23_1 -120.1(17) . . . . ?
O25_1 C21_1 C22_1 C18_1 126.7(18) . . . . ?
C20_1 C21_1 C22_1 C18_1 -0.4(18) . . . . ?
O19_1 C18_1 C22_1 O23_1 111.5(16) . . . . ?
N10_1 C18_1 C22_1 O23_1 -124.5(16) . . . . ?
O19_1 C18_1 C22_1 C21_1 -5.1(18) . . . . ?
N10_1 C18_1 C22_1 C21_1 118.9(15) . . . . ?
C21_1 C22_1 O23_1 C24_1 9(2) . . . . ?
C18_1 C22_1 O23_1 C24_1 -104.7(17) . . . . ?
C22_1 O23_1 C24_1 C26_1 93(3) . . . . ?
C22_1 O23_1 C24_1 O25_1 -22(2) . . . . ?
C22_1 O23_1 C24_1 C27_1 -134(2) . . . . ?
C22_1 C21_1 O25_1 C24_1 -20(2) . . . . ?
C20_1 C21_1 O25_1 C24_1 99(2) . . . . ?
C26_1 C24_1 O25_1 C21_1 -93(2) . . . . ?
O23_1 C24_1 O25_1 C21_1 27(2) . . . . ?
C27_1 C24_1 O25_1 C21_1 139(2) . . . . ?
O19_1 C20_1 C28_1 O29_1 64.7(19) . . . . ?
C21_1 C20_1 C28_1 O29_1 -173.9(14) . . . . ?
C20_1 C28_1 O29_1 Si30_1 -125.0(16) . . . . ?
C28_1 O29_1 Si30_1 C31_1 39(2) . . . . ?
C28_1 O29_1 Si30_1 C32_1 -86(2) . . . . ?
C28_1 O29_1 Si30_1 C33_1 157.2(17) . . . . ?
O29_1 Si30_1 C33_1 C35_1 58.9(18) . . . . ?
C31_1 Si30_1 C33_1 C35_1 175.8(15) . . . . ?
C32_1 Si30_1 C33_1 C35_1 -59.5(18) . . . . ?
O29_1 Si30_1 C33_1 C36_1 -178.4(16) . . . . ?
C31_1 Si30_1 C33_1 C36_1 -61.5(19) . . . . ?
C32_1 Si30_1 C33_1 C36_1 63.3(18) . . . . ?
O29_1 Si30_1 C33_1 C34_1 -60.4(16) . . . . ?
C31_1 Si30_1 C33_1 C34_1 56.5(16) . . . . ?
C32_1 Si30_1 C33_1 C34_1 -178.8(15) . . . . ?
C13_1 C14_1 C37_1 O38_1 -3(3) . . . . ?
C15_1 C14_1 C37_1 O38_1 -171(2) . . . . ?
C13_1 C14_1 C37_1 C39_1 174(3) . . . . ?
C15_1 C14_1 C37_1 C39_1 6(3) . . . . ?
Ba1 O1_2 C2_2 N3_2 42.5(15) . . . . ?
Ba1 O1_2 C2_2 C7_2 -137.3(11) . . . . ?
O1_2 C2_2 N3_2 C4_2 -179.7(11) . . . . ?
C7_2 C2_2 N3_2 C4_2 0.1(16) . . . . ?
C2_2 N3_2 C4_2 N11_2 175.9(11) . . . . ?
C2_2 N3_2 C4_2 N5_2 -1.9(18) . . . . ?
N11_2 C4_2 N5_2 C6_2 -176.1(11) . . . . ?
N3_2 C4_2 N5_2 C6_2 1.7(16) . . . . ?
C4_2 N5_2 C6_2 C7_2 0.2(18) . . . . ?
C4_2 N5_2 C6_2 N10_2 177.8(11) . . . . ?
N5_2 C6_2 C7_2 N8_2 179.6(11) . . . . ?
N10_2 C6_2 C7_2 N8_2 1.6(13) . . . . ?
N5_2 C6_2 C7_2 C2_2 -2.0(19) . . . . ?
N10_2 C6_2 C7_2 C2_2 -180.0(10) . . . . ?
O1_2 C2_2 C7_2 C6_2 -178.5(11) . . . . ?
N3_2 C2_2 C7_2 C6_2 1.7(15) . . . . ?
O1_2 C2_2 C7_2 N8_2 0(2) . . . . ?
N3_2 C2_2 C7_2 N8_2 179.8(11) . . . . ?
C6_2 C7_2 N8_2 C9_2 -1.0(14) . . . . ?
C2_2 C7_2 N8_2 C9_2 -179.2(12) . . . . ?
C7_2 N8_2 C9_2 N10_2 -0.1(14) . . . . ?
C7_2 N8_2 C9_2 C12_2 -175.2(11) . . . . ?
N5_2 C6_2 N10_2 C9_2 -179.6(11) . . . . ?
C7_2 C6_2 N10_2 C9_2 -1.6(13) . . . . ?
N5_2 C6_2 N10_2 C18_2 1.2(19) . . . . ?
C7_2 C6_2 N10_2 C18_2 179.2(11) . . . . ?
N8_2 C9_2 N10_2 C6_2 1.0(14) . . . . ?
C12_2 C9_2 N10_2 C6_2 176.1(11) . . . . ?
N8_2 C9_2 N10_2 C18_2 -179.7(11) . . . . ?
C12_2 C9_2 N10_2 C18_2 -4.6(19) . . . . ?
N8_2 C9_2 C12_2 C13_2 44.9(18) . . . . ?
N10_2 C9_2 C12_2 C13_2 -129.7(13) . . . . ?
N8_2 C9_2 C12_2 C17_2 -138.7(15) . . . . ?
N10_2 C9_2 C12_2 C17_2 46.7(19) . . . . ?
C17_2 C12_2 C13_2 C14_2 -0.9(17) . . . . ?
C9_2 C12_2 C13_2 C14_2 175.5(13) . . . . ?
C12_2 C13_2 C14_2 C15_2 2.2(17) . . . . ?
C12_2 C13_2 C14_2 C37_2 -172.3(13) . . . . ?
C13_2 C14_2 C15_2 C16_2 1(2) . . . . ?
C37_2 C14_2 C15_2 C16_2 175.2(16) . . . . ?
C14_2 C15_2 C16_2 C17_2 -6(3) . . . . ?
C15_2 C16_2 C17_2 C12_2 7(3) . . . . ?
C13_2 C12_2 C17_2 C16_2 -4(2) . . . . ?
C9_2 C12_2 C17_2 C16_2 179.9(15) . . . . ?
C6_2 N10_2 C18_2 O19_2 89.3(14) . . . . ?
C9_2 N10_2 C18_2 O19_2 -89.7(14) . . . . ?
C6_2 N10_2 C18_2 C22_2 -32.3(16) . . . . ?
C9_2 N10_2 C18_2 C22_2 148.7(12) . . . . ?
N10_2 C18_2 O19_2 C20_2 -107.5(12) . . . . ?
C22_2 C18_2 O19_2 C20_2 17.2(13) . . . . ?
C18_2 O19_2 C20_2 C28_2 107.6(12) . . . . ?
C18_2 O19_2 C20_2 C21_2 -15.6(14) . . . . ?
O19_2 C20_2 C21_2 O25_2 -106.5(13) . . . . ?
C28_2 C20_2 C21_2 O25_2 131.3(15) . . . . ?
O19_2 C20_2 C21_2 C22_2 7.6(14) . . . . ?
C28_2 C20_2 C21_2 C22_2 -114.6(14) . . . . ?
O25_2 C21_2 C22_2 O23_2 2.4(13) . . . . ?
C20_2 C21_2 C22_2 O23_2 -119.1(11) . . . . ?
O25_2 C21_2 C22_2 C18_2 123.6(11) . . . . ?
C20_2 C21_2 C22_2 C18_2 2.0(13) . . . . ?
O19_2 C18_2 C22_2 O23_2 104.4(11) . . . . ?
N10_2 C18_2 C22_2 O23_2 -132.3(11) . . . . ?
O19_2 C18_2 C22_2 C21_2 -11.4(12) . . . . ?
N10_2 C18_2 C22_2 C21_2 111.9(11) . . . . ?
C21_2 C22_2 O23_2 C24_2 14.5(13) . . . . ?
C18_2 C22_2 O23_2 C24_2 -100.7(12) . . . . ?
C22_2 O23_2 C24_2 O25_2 -25.9(13) . . . . ?
C22_2 O23_2 C24_2 C27_2 -142.2(13) . . . . ?
C22_2 O23_2 C24_2 C26_2 93.2(12) . . . . ?
C20_2 C21_2 O25_2 C24_2 97.1(13) . . . . ?
C22_2 C21_2 O25_2 C24_2 -18.8(14) . . . . ?
O23_2 C24_2 O25_2 C21_2 28.3(14) . . . . ?
C27_2 C24_2 O25_2 C21_2 143.5(12) . . . . ?
C26_2 C24_2 O25_2 C21_2 -90.6(14) . . . . ?
O19_2 C20_2 C28_2 O29_2 56.3(18) . . . . ?
C21_2 C20_2 C28_2 O29_2 175.4(14) . . . . ?
C20_2 C28_2 O29_2 Si30_2 -161.8(14) . . . . ?
C28_2 O29_2 Si30_2 C31_2 -51(2) . . . . ?
C28_2 O29_2 Si30_2 C33_2 77(2) . . . . ?
C28_2 O29_2 Si30_2 C32_2 -165.9(18) . . . . ?
O29_2 Si30_2 C33_2 C35_2 49.2(15) . . . . ?
C31_2 Si30_2 C33_2 C35_2 175.7(13) . . . . ?
C32_2 Si30_2 C33_2 C35_2 -67.3(14) . . . . ?
O29_2 Si30_2 C33_2 C34_2 -67.9(15) . . . . ?
C31_2 Si30_2 C33_2 C34_2 58.6(15) . . . . ?
C32_2 Si30_2 C33_2 C34_2 175.6(13) . . . . ?
O29_2 Si30_2 C33_2 C36_2 171.1(12) . . . . ?
C31_2 Si30_2 C33_2 C36_2 -62.4(16) . . . . ?
C32_2 Si30_2 C33_2 C36_2 54.6(15) . . . . ?
C15_2 C14_2 C37_2 O38_2 -179.2(17) . . . . ?
C13_2 C14_2 C37_2 O38_2 -5(2) . . . . ?
C15_2 C14_2 C37_2 C39_2 -1(2) . . . . ?
C13_2 C14_2 C37_2 C39_2 173.3(17) . . . . ?
Ba1 O1_3 C2_3 N3_3 34.4(16) . . . . ?
Ba1 O1_3 C2_3 C7_3 -146.3(10) . . . . ?
O1_3 C2_3 N3_3 C4_3 176.8(12) . . . . ?
C7_3 C2_3 N3_3 C4_3 -2.6(16) . . . . ?
C2_3 N3_3 C4_3 N5_3 2(2) . . . . ?
C2_3 N3_3 C4_3 N11_3 -179.7(12) . . . . ?
N11_3 C4_3 N5_3 C6_3 -177.5(13) . . . . ?
N3_3 C4_3 N5_3 C6_3 0.5(19) . . . . ?
C4_3 N5_3 C6_3 C7_3 -2.8(19) . . . . ?
C4_3 N5_3 C6_3 N10_3 178.7(12) . . . . ?
N5_3 C6_3 C7_3 N8_3 178.9(12) . . . . ?
N10_3 C6_3 C7_3 N8_3 -2.4(14) . . . . ?
N5_3 C6_3 C7_3 C2_3 2(2) . . . . ?
N10_3 C6_3 C7_3 C2_3 -179.0(10) . . . . ?
O1_3 C2_3 C7_3 C6_3 -178.9(12) . . . . ?
N3_3 C2_3 C7_3 C6_3 0.4(15) . . . . ?
O1_3 C2_3 C7_3 N8_3 5(2) . . . . ?
N3_3 C2_3 C7_3 N8_3 -175.5(11) . . . . ?
C6_3 C7_3 N8_3 C9_3 1.5(14) . . . . ?
C2_3 C7_3 N8_3 C9_3 177.8(12) . . . . ?
C7_3 N8_3 C9_3 N10_3 -0.1(13) . . . . ?
C7_3 N8_3 C9_3 C12_3 -177.6(11) . . . . ?
C7_3 C6_3 N10_3 C9_3 2.2(13) . . . . ?
N5_3 C6_3 N10_3 C9_3 -179.0(12) . . . . ?
C7_3 C6_3 N10_3 C18_3 175.1(12) . . . . ?
N5_3 C6_3 N10_3 C18_3 -6(2) . . . . ?
N8_3 C9_3 N10_3 C6_3 -1.3(13) . . . . ?
C12_3 C9_3 N10_3 C6_3 176.1(11) . . . . ?
N8_3 C9_3 N10_3 C18_3 -174.9(10) . . . . ?
C12_3 C9_3 N10_3 C18_3 2.5(18) . . . . ?
N8_3 C9_3 C12_3 C13_3 48.7(17) . . . . ?
N10_3 C9_3 C12_3 C13_3 -128.5(13) . . . . ?
N8_3 C9_3 C12_3 C17_3 -136.0(14) . . . . ?
N10_3 C9_3 C12_3 C17_3 46.8(19) . . . . ?
C17_3 C12_3 C13_3 C14_3 0.6(17) . . . . ?
C9_3 C12_3 C13_3 C14_3 176.0(13) . . . . ?
C12_3 C13_3 C14_3 C15_3 -0.7(19) . . . . ?
C12_3 C13_3 C14_3 C37_3 -173.2(15) . . . . ?
C13_3 C14_3 C15_3 C16_3 4(3) . . . . ?
C37_3 C14_3 C15_3 C16_3 176.4(19) . . . . ?
C14_3 C15_3 C16_3 C17_3 -8(3) . . . . ?
C13_3 C12_3 C17_3 C16_3 -4(2) . . . . ?
C9_3 C12_3 C17_3 C16_3 -179.1(15) . . . . ?
C15_3 C16_3 C17_3 C12_3 7(3) . . . . ?
C6_3 N10_3 C18_3 O19_3 98.4(15) . . . . ?
C9_3 N10_3 C18_3 O19_3 -89.9(15) . . . . ?
C6_3 N10_3 C18_3 C22_3 -24.2(18) . . . . ?
C9_3 N10_3 C18_3 C22_3 147.6(12) . . . . ?
N10_3 C18_3 O19_3 C20_3 -103.2(12) . . . . ?
C22_3 C18_3 O19_3 C20_3 22.6(15) . . . . ?
C18_3 O19_3 C20_3 C28_3 93.5(15) . . . . ?
C18_3 O19_3 C20_3 C21_3 -25.3(15) . . . . ?
O19_3 C20_3 C21_3 O25_3 -94.2(13) . . . . ?
C28_3 C20_3 C21_3 O25_3 144.4(13) . . . . ?
O19_3 C20_3 C21_3 C22_3 17.3(15) . . . . ?
C28_3 C20_3 C21_3 C22_3 -104.2(14) . . . . ?
O25_3 C21_3 C22_3 O23_3 -2.5(16) . . . . ?
C20_3 C21_3 C22_3 O23_3 -117.4(12) . . . . ?
O25_3 C21_3 C22_3 C18_3 110.8(14) . . . . ?
C20_3 C21_3 C22_3 C18_3 -4.1(15) . . . . ?
O19_3 C18_3 C22_3 O23_3 100.6(13) . . . . ?
N10_3 C18_3 C22_3 O23_3 -135.2(11) . . . . ?
O19_3 C18_3 C22_3 C21_3 -11.1(16) . . . . ?
N10_3 C18_3 C22_3 C21_3 113.1(12) . . . . ?
C21_3 C22_3 O23_3 C24_3 -16.4(15) . . . . ?
C18_3 C22_3 O23_3 C24_3 -128.0(12) . . . . ?
C22_3 O23_3 C24_3 O25_3 29.1(16) . . . . ?
C22_3 O23_3 C24_3 C27_3 148.2(15) . . . . ?
C22_3 O23_3 C24_3 C26_3 -88.7(18) . . . . ?
C20_3 C21_3 O25_3 C24_3 132.7(14) . . . . ?
C22_3 C21_3 O25_3 C24_3 20.8(18) . . . . ?
O23_3 C24_3 O25_3 C21_3 -31.3(18) . . . . ?
C27_3 C24_3 O25_3 C21_3 -148.5(19) . . . . ?
C26_3 C24_3 O25_3 C21_3 86.9(17) . . . . ?
O19_3 C20_3 C28_3 O29_3^a 141(2) . . . . ?
C21_3 C20_3 C28_3 O29_3^a -101(2) . . . . ?
O19_3 C20_3 C28_3 O29_3^b 84(2) . . . . ?
C21_3 C20_3 C28_3 O29_3^b -157.9(19) . . . . ?
C20_3 C28_3 O29_3^a Si30_3^a 174.0(18) . . . . ?
C28_3 O29_3^a Si30_3^a C33_3^a 100(2) . . . . ?
C28_3 O29_3^a Si30_3^a C32_3^a -143(2) . . . . ?
C28_3 O29_3^a Si30_3^a C31_3^a -24(3) . . . . ?
O29_3^a Si30_3^a C33_3^a C34_3^a -67.7(19) . . . . ?
C32_3^a Si30_3^a C33_3^a C34_3^a 178.7(18) . . . . ?
C31_3^a Si30_3^a C33_3^a C34_3^a 59(2) . . . . ?
O29_3^a Si30_3^a C33_3^a C36_3^a 174.7(16) . . . . ?
C32_3^a Si30_3^a C33_3^a C36_3^a 61.1(19) . . . . ?
C31_3^a Si30_3^a C33_3^a C36_3^a -59(2) . . . . ?
O29_3^a Si30_3^a C33_3^a C35_3^a 52(2) . . . . ?
C32_3^a Si30_3^a C33_3^a C35_3^a -62(2) . . . . ?
C31_3^a Si30_3^a C33_3^a C35_3^a 178.7(19) . . . . ?
C20_3 C28_3 O29_3^b Si30_3^b -148.9(19) . . . . ?
C28_3 O29_3^b Si30_3^b C33_3^b -75(3) . . . . ?
C28_3 O29_3^b Si30_3^b C32_3^b 49(3) . . . . ?
C28_3 O29_3^b Si30_3^b C31_3^b 168(2) . . . . ?
O29_3^b Si30_3^b C33_3^b C35_3^b 63(2) . . . . ?
C32_3^b Si30_3^b C33_3^b C35_3^b -60(2) . . . . ?
C31_3^b Si30_3^b C33_3^b C35_3^b 175(2) . . . . ?
O29_3^b Si30_3^b C33_3^b C36_3^b -175.1(19) . . . . ?
C32_3^b Si30_3^b C33_3^b C36_3^b 62(2) . . . . ?
C31_3^b Si30_3^b C33_3^b C36_3^b -63(2) . . . . ?
O29_3^b Si30_3^b C33_3^b C34_3^b -53(2) . . . . ?
C32_3^b Si30_3^b C33_3^b C34_3^b -177(2) . . . . ?
C31_3^b Si30_3^b C33_3^b C34_3^b 59(2) . . . . ?
C15_3 C14_3 C37_3 O38_3 178(2) . . . . ?
C13_3 C14_3 C37_3 O38_3 -11(2) . . . . ?
C15_3 C14_3 C37_3 C39_3 -2(3) . . . . ?
C13_3 C14_3 C37_3 C39_3 170(2) . . . . ?
Ba1 O1_4 C2_4 N3_4 46.9(16) . . . . ?
Ba1 O1_4 C2_4 C7_4 -134.3(12) . . . . ?
O1_4 C2_4 N3_4 C4_4 177.9(12) . . . . ?
C7_4 C2_4 N3_4 C4_4 -1.1(19) . . . . ?
C2_4 N3_4 C4_4 N5_4 1(2) . . . . ?
C2_4 N3_4 C4_4 N11_4 -179.3(13) . . . . ?
N3_4 C4_4 N5_4 C6_4 0(2) . . . . ?
N11_4 C4_4 N5_4 C6_4 179.9(13) . . . . ?
C4_4 N5_4 C6_4 N10_4 177.8(15) . . . . ?
C4_4 N5_4 C6_4 C7_4 0(2) . . . . ?
N5_4 C6_4 C7_4 N8_4 178.6(14) . . . . ?
N10_4 C6_4 C7_4 N8_4 0.6(17) . . . . ?
N5_4 C6_4 C7_4 C2_4 -1(2) . . . . ?
N10_4 C6_4 C7_4 C2_4 -178.5(13) . . . . ?
O1_4 C2_4 C7_4 N8_4 3(2) . . . . ?
N3_4 C2_4 C7_4 N8_4 -178.0(14) . . . . ?
O1_4 C2_4 C7_4 C6_4 -178.0(13) . . . . ?
N3_4 C2_4 C7_4 C6_4 0.9(19) . . . . ?
C6_4 C7_4 N8_4 C9_4 1.7(18) . . . . ?
C2_4 C7_4 N8_4 C9_4 -179.3(16) . . . . ?
C7_4 N8_4 C9_4 N10_4 -3.3(19) . . . . ?
C7_4 N8_4 C9_4 C12_4 -176.3(17) . . . . ?
N5_4 C6_4 N10_4 C9_4 179.5(15) . . . . ?
C7_4 C6_4 N10_4 C9_4 -2.5(17) . . . . ?
N5_4 C6_4 N10_4 C18_4 -5(3) . . . . ?
C7_4 C6_4 N10_4 C18_4 173.5(15) . . . . ?
N8_4 C9_4 N10_4 C6_4 4(2) . . . . ?
C12_4 C9_4 N10_4 C6_4 177.0(16) . . . . ?
N8_4 C9_4 N10_4 C18_4 -172.4(15) . . . . ?
C12_4 C9_4 N10_4 C18_4 1(3) . . . . ?
N8_4 C9_4 C12_4 C13_4 -138.2(18) . . . . ?
N10_4 C9_4 C12_4 C13_4 49(2) . . . . ?
N8_4 C9_4 C12_4 C17_4 37(3) . . . . ?
N10_4 C9_4 C12_4 C17_4 -135.2(19) . . . . ?
C17_4 C12_4 C13_4 C14_4 4(2) . . . . ?
C9_4 C12_4 C13_4 C14_4 179.1(17) . . . . ?
C12_4 C13_4 C14_4 C15_4 -1(2) . . . . ?
C12_4 C13_4 C14_4 C37_4 170.2(19) . . . . ?
C13_4 C14_4 C15_4 C16_4 1(3) . . . . ?
C37_4 C14_4 C15_4 C16_4 -170(2) . . . . ?
C14_4 C15_4 C16_4 C17_4 -3(4) . . . . ?
C13_4 C12_4 C17_4 C16_4 -6(3) . . . . ?
C9_4 C12_4 C17_4 C16_4 178.5(19) . . . . ?
C15_4 C16_4 C17_4 C12_4 6(4) . . . . ?
C6_4 N10_4 C18_4 O19_4 97.6(19) . . . . ?
C9_4 N10_4 C18_4 O19_4 -87.2(19) . . . . ?
C6_4 N10_4 C18_4 C22_4 -22(2) . . . . ?
C9_4 N10_4 C18_4 C22_4 153.7(16) . . . . ?
N10_4 C18_4 O19_4 C20_4 -102.3(15) . . . . ?
C22_4 C18_4 O19_4 C20_4 21.3(16) . . . . ?
C18_4 O19_4 C20_4 C28_4 104.9(15) . . . . ?
C18_4 O19_4 C20_4 C21_4 -18.1(17) . . . . ?
O19_4 C20_4 C21_4 O25_4 -103.7(16) . . . . ?
C28_4 C20_4 C21_4 O25_4 135.6(17) . . . . ?
O19_4 C20_4 C21_4 C22_4 6.8(16) . . . . ?
C28_4 C20_4 C21_4 C22_4 -114.0(17) . . . . ?
O19_4 C18_4 C22_4 O23_4 99.4(15) . . . . ?
N10_4 C18_4 C22_4 O23_4 -139.0(14) . . . . ?
O19_4 C18_4 C22_4 C21_4 -16.5(16) . . . . ?
N10_4 C18_4 C22_4 C21_4 105.2(15) . . . . ?
O25_4 C21_4 C22_4 O23_4 5.8(17) . . . . ?
C20_4 C21_4 C22_4 O23_4 -113.3(14) . . . . ?
O25_4 C21_4 C22_4 C18_4 124.9(13) . . . . ?
C20_4 C21_4 C22_4 C18_4 5.8(15) . . . . ?
C18_4 C22_4 O23_4 C24_4 -108.3(15) . . . . ?
C21_4 C22_4 O23_4 C24_4 8.4(18) . . . . ?
C22_4 O23_4 C24_4 O25_4 -19.3(18) . . . . ?
C22_4 O23_4 C24_4 C27_4 -134.7(16) . . . . ?
C22_4 O23_4 C24_4 C26_4 100.2(18) . . . . ?
C20_4 C21_4 O25_4 C24_4 91.7(18) . . . . ?
C22_4 C21_4 O25_4 C24_4 -19.0(18) . . . . ?
O23_4 C24_4 O25_4 C21_4 24.2(19) . . . . ?
C27_4 C24_4 O25_4 C21_4 136.9(16) . . . . ?
C26_4 C24_4 O25_4 C21_4 -93.6(18) . . . . ?
O19_4 C20_4 C28_4 O29_4 63(2) . . . . ?
C21_4 C20_4 C28_4 O29_4 -175.9(18) . . . . ?
C20_4 C28_4 O29_4 Si30_4 -117(2) . . . . ?
C28_4 O29_4 Si30_4 C33_4 -122(2) . . . . ?
C28_4 O29_4 Si30_4 C32_4 10(3) . . . . ?
C28_4 O29_4 Si30_4 C31_4 123(3) . . . . ?
O29_4 Si30_4 C33_4 C34_4 -53(2) . . . . ?
C32_4 Si30_4 C33_4 C34_4 176(2) . . . . ?
C31_4 Si30_4 C33_4 C34_4 58(2) . . . . ?
O29_4 Si30_4 C33_4 C35_4 70.8(19) . . . . ?
C32_4 Si30_4 C33_4 C35_4 -60(2) . . . . ?
C31_4 Si30_4 C33_4 C35_4 -178.0(19) . . . . ?
O29_4 Si30_4 C33_4 C36_4 -173.4(17) . . . . ?
C32_4 Si30_4 C33_4 C36_4 56(2) . . . . ?
C31_4 Si30_4 C33_4 C36_4 -62(2) . . . . ?
C13_4 C14_4 C37_4 O38_4 177(2) . . . . ?
C15_4 C14_4 C37_4 O38_4 -13(3) . . . . ?
C13_4 C14_4 C37_4 C39_4 -4(3) . . . . ?
C15_4 C14_4 C37_4 C39_4 166(3) . . . . ?
Ba1 O1_5 C2_5 N3_5 38.9(17) . . . . ?
Ba1 O1_5 C2_5 C7_5 -143.8(10) . . . . ?
O1_5 C2_5 N3_5 C4_5 178.5(13) . . . . ?
C7_5 C2_5 N3_5 C4_5 0.9(18) . . . . ?
C2_5 N3_5 C4_5 N5_5 0(2) . . . . ?
C2_5 N3_5 C4_5 N11_5 175.5(13) . . . . ?
N11_5 C4_5 N5_5 C6_5 -176.1(14) . . . . ?
N3_5 C4_5 N5_5 C6_5 -1(2) . . . . ?
C4_5 N5_5 C6_5 N10_5 -177.1(14) . . . . ?
C4_5 N5_5 C6_5 C7_5 1(2) . . . . ?
N5_5 C6_5 C7_5 N8_5 179.2(13) . . . . ?
N10_5 C6_5 C7_5 N8_5 -2.7(15) . . . . ?
N5_5 C6_5 C7_5 C2_5 1(2) . . . . ?
N10_5 C6_5 C7_5 C2_5 178.9(12) . . . . ?
O1_5 C2_5 C7_5 N8_5 3(2) . . . . ?
N3_5 C2_5 C7_5 N8_5 -179.4(12) . . . . ?
O1_5 C2_5 C7_5 C6_5 -179.0(12) . . . . ?
N3_5 C2_5 C7_5 C6_5 -1.4(17) . . . . ?
C6_5 C7_5 N8_5 C9_5 1.5(14) . . . . ?
C2_5 C7_5 N8_5 C9_5 179.7(14) . . . . ?
C7_5 N8_5 C9_5 N10_5 0.2(15) . . . . ?
C7_5 N8_5 C9_5 C12_5 -176.1(12) . . . . ?
N5_5 C6_5 N10_5 C9_5 -179.3(14) . . . . ?
C7_5 C6_5 N10_5 C9_5 2.7(15) . . . . ?
N5_5 C6_5 N10_5 C18_5 -1(2) . . . . ?
C7_5 C6_5 N10_5 C18_5 -178.6(13) . . . . ?
N8_5 C9_5 N10_5 C6_5 -1.9(16) . . . . ?
C12_5 C9_5 N10_5 C6_5 174.2(13) . . . . ?
N8_5 C9_5 N10_5 C18_5 179.3(13) . . . . ?
C12_5 C9_5 N10_5 C18_5 -5(2) . . . . ?
N8_5 C9_5 C12_5 C13_5 49.4(19) . . . . ?
N10_5 C9_5 C12_5 C13_5 -126.5(14) . . . . ?
N8_5 C9_5 C12_5 C17_5 -131.1(16) . . . . ?
N10_5 C9_5 C12_5 C17_5 53(2) . . . . ?
C17_5 C12_5 C13_5 C14_5 0.7(18) . . . . ?
C9_5 C12_5 C13_5 C14_5 -179.8(15) . . . . ?
C12_5 C13_5 C14_5 C15_5 -0.7(19) . . . . ?
C12_5 C13_5 C14_5 C37_5 -177.4(16) . . . . ?
C13_5 C14_5 C15_5 C16_5 4(3) . . . . ?
C37_5 C14_5 C15_5 C16_5 -179.0(18) . . . . ?
C14_5 C15_5 C16_5 C17_5 -8(3) . . . . ?
C15_5 C16_5 C17_5 C12_5 8(3) . . . . ?
C13_5 C12_5 C17_5 C16_5 -4(2) . . . . ?
C9_5 C12_5 C17_5 C16_5 176.1(17) . . . . ?
C6_5 N10_5 C18_5 O19_5 84.5(17) . . . . ?
C9_5 N10_5 C18_5 O19_5 -97.0(17) . . . . ?
C6_5 N10_5 C18_5 C22_5 -37(2) . . . . ?
C9_5 N10_5 C18_5 C22_5 141.7(15) . . . . ?
N10_5 C18_5 O19_5 C20_5 -111.1(16) . . . . ?
C22_5 C18_5 O19_5 C20_5 12.7(19) . . . . ?
C18_5 O19_5 C20_5 C28_5 114.5(18) . . . . ?
C18_5 O19_5 C20_5 C21_5 -8(2) . . . . ?
O19_5 C20_5 C21_5 O25_5 -112(2) . . . . ?
C28_5 C20_5 C21_5 O25_5 127(2) . . . . ?
O19_5 C20_5 C21_5 C22_5 0(2) . . . . ?
C28_5 C20_5 C21_5 C22_5 -121.1(19) . . . . ?
O25_5 C21_5 C22_5 O23_5 -1(3) . . . . ?
C20_5 C21_5 C22_5 O23_5 -117(2) . . . . ?
O25_5 C21_5 C22_5 C18_5 124.1(18) . . . . ?
C20_5 C21_5 C22_5 C18_5 7.8(19) . . . . ?
O19_5 C18_5 C22_5 O23_5 106.7(19) . . . . ?
N10_5 C18_5 C22_5 O23_5 -131.0(18) . . . . ?
O19_5 C18_5 C22_5 C21_5 -13.3(19) . . . . ?
N10_5 C18_5 C22_5 C21_5 109.0(17) . . . . ?
C21_5 C22_5 O23_5 C24_5 7(3) . . . . ?
C18_5 C22_5 O23_5 C24_5 -114(2) . . . . ?
C22_5 O23_5 C24_5 O25_5 -11(3) . . . . ?
C22_5 O23_5 C24_5 C26_5 114(3) . . . . ?
C22_5 O23_5 C24_5 C27_5 -128(3) . . . . ?
O23_5 C24_5 O25_5 C21_5 10(3) . . . . ?
C26_5 C24_5 O25_5 C21_5 -111(3) . . . . ?
C27_5 C24_5 O25_5 C21_5 123(2) . . . . ?
C22_5 C21_5 O25_5 C24_5 -6(3) . . . . ?
C20_5 C21_5 O25_5 C24_5 105(2) . . . . ?
O19_5 C20_5 C28_5 O29_5^a 69(2) . . . . ?
C21_5 C20_5 C28_5 O29_5^a -169(2) . . . . ?
O19_5 C20_5 C28_5 O29_5^b 172(3) . . . . ?
C21_5 C20_5 C28_5 O29_5^b -67(3) . . . . ?
C20_5 C28_5 O29_5^a Si30_5^a -107(3) . . . . ?
C32_5^a Si30_5^a O29_5^a C28_5 15(4) . . . . ?
C33_5^a Si30_5^a O29_5^a C28_5 -115(3) . . . . ?
C31_5^a Si30_5^a O29_5^a C28_5 129(3) . . . . ?
O29_5^a Si30_5^a C33_5^a C34_5^a -52(3) . . . . ?
C32_5^a Si30_5^a C33_5^a C34_5^a 178(2) . . . . ?
C31_5^a Si30_5^a C33_5^a C34_5^a 61(3) . . . . ?
O29_5^a Si30_5^a C33_5^a C35_5^a 66(2) . . . . ?
C32_5^a Si30_5^a C33_5^a C35_5^a -64(2) . . . . ?
C31_5^a Si30_5^a C33_5^a C35_5^a 179(2) . . . . ?
O29_5^a Si30_5^a C33_5^a C36_5^a -177(2) . . . . ?
C32_5^a Si30_5^a C33_5^a C36_5^a 53(3) . . . . ?
C31_5^a Si30_5^a C33_5^a C36_5^a -64(2) . . . . ?
C20_5 C28_5 O29_5^b Si30_5^b 166(3) . . . . ?
C32_5^b Si30_5^b O29_5^b C28_5 -56(5) . . . . ?
C33_5^b Si30_5^b O29_5^b C28_5 -177(4) . . . . ?
C31_5^b Si30_5^b O29_5^b C28_5 66(5) . . . . ?
O29_5^b Si30_5^b C33_5^b C35_5^b 63(3) . . . . ?
C32_5^b Si30_5^b C33_5^b C35_5^b -57(3) . . . . ?
C31_5^b Si30_5^b C33_5^b C35_5^b 177(2) . . . . ?
O29_5^b Si30_5^b C33_5^b C34_5^b -59(3) . . . . ?
C32_5^b Si30_5^b C33_5^b C34_5^b -179(2) . . . . ?
C31_5^b Si30_5^b C33_5^b C34_5^b 56(3) . . . . ?
O29_5^b Si30_5^b C33_5^b C36_5^b -178(2) . . . . ?
C32_5^b Si30_5^b C33_5^b C36_5^b 62(3) . . . . ?
C31_5^b Si30_5^b C33_5^b C36_5^b -64(3) . . . . ?
C13_5 C14_5 C37_5 O38_5 -7(2) . . . . ?
C15_5 C14_5 C37_5 O38_5 176.0(18) . . . . ?
C13_5 C14_5 C37_5 C39_5 171.0(19) . . . . ?
C15_5 C14_5 C37_5 C39_5 -6(3) . . . . ?
Ba1 O1_6 C2_6 N3_6 35.6(16) . . . . ?
Ba1 O1_6 C2_6 C7_6 -144.4(10) . . . . ?
O1_6 C2_6 N3_6 C4_6 -179.4(11) . . . . ?
C7_6 C2_6 N3_6 C4_6 0.6(16) . . . . ?
C2_6 N3_6 C4_6 N11_6 179.1(11) . . . . ?
C2_6 N3_6 C4_6 N5_6 -2.6(18) . . . . ?
N11_6 C4_6 N5_6 C6_6 -177.9(11) . . . . ?
N3_6 C4_6 N5_6 C6_6 3.9(16) . . . . ?
C4_6 N5_6 C6_6 N10_6 178.4(11) . . . . ?
C4_6 N5_6 C6_6 C7_6 -3.7(17) . . . . ?
O1_6 C2_6 C7_6 N8_6 1(2) . . . . ?
N3_6 C2_6 C7_6 N8_6 -178.7(12) . . . . ?
O1_6 C2_6 C7_6 C6_6 179.8(11) . . . . ?
N3_6 C2_6 C7_6 C6_6 -0.3(15) . . . . ?
N10_6 C6_6 C7_6 N8_6 -1.1(13) . . . . ?
N5_6 C6_6 C7_6 N8_6 -179.3(11) . . . . ?
N10_6 C6_6 C7_6 C2_6 -179.8(10) . . . . ?
N5_6 C6_6 C7_6 C2_6 2.0(18) . . . . ?
C2_6 C7_6 N8_6 C9_6 -179.6(12) . . . . ?
C6_6 C7_6 N8_6 C9_6 1.9(13) . . . . ?
C7_6 N8_6 C9_6 N10_6 -2.1(13) . . . . ?
C7_6 N8_6 C9_6 C12_6 -175.4(11) . . . . ?
N5_6 C6_6 N10_6 C9_6 178.0(11) . . . . ?
C7_6 C6_6 N10_6 C9_6 -0.2(12) . . . . ?
N5_6 C6_6 N10_6 C18_6 -2.9(19) . . . . ?
C7_6 C6_6 N10_6 C18_6 178.9(11) . . . . ?
N8_6 C9_6 N10_6 C6_6 1.4(13) . . . . ?
C12_6 C9_6 N10_6 C6_6 174.6(11) . . . . ?
N8_6 C9_6 N10_6 C18_6 -177.7(10) . . . . ?
C12_6 C9_6 N10_6 C18_6 -4.6(18) . . . . ?
N8_6 C9_6 C12_6 C17_6 -138.7(14) . . . . ?
N10_6 C9_6 C12_6 C17_6 48.9(19) . . . . ?
N8_6 C9_6 C12_6 C13_6 43.7(16) . . . . ?
N10_6 C9_6 C12_6 C13_6 -128.7(12) . . . . ?
C17_6 C12_6 C13_6 C14_6 -1.1(16) . . . . ?
C9_6 C12_6 C13_6 C14_6 176.5(12) . . . . ?
C12_6 C13_6 C14_6 C15_6 0.8(16) . . . . ?
C12_6 C13_6 C14_6 C37_6 -173.2(13) . . . . ?
C13_6 C14_6 C15_6 C16_6 1(2) . . . . ?
C37_6 C14_6 C15_6 C16_6 174.7(15) . . . . ?
C14_6 C15_6 C16_6 C17_6 -3(3) . . . . ?
C15_6 C16_6 C17_6 C12_6 2(2) . . . . ?
C13_6 C12_6 C17_6 C16_6 0(2) . . . . ?
C9_6 C12_6 C17_6 C16_6 -177.9(14) . . . . ?
C6_6 N10_6 C18_6 O19_6 91.9(14) . . . . ?
C9_6 N10_6 C18_6 O19_6 -89.1(14) . . . . ?
C6_6 N10_6 C18_6 C22_6 -29.6(16) . . . . ?
C9_6 N10_6 C18_6 C22_6 149.3(11) . . . . ?
N10_6 C18_6 O19_6 C20_6 -105.6(12) . . . . ?
C22_6 C18_6 O19_6 C20_6 18.9(14) . . . . ?
C18_6 O19_6 C20_6 C28_6 108.0(13) . . . . ?
C18_6 O19_6 C20_6 C21_6 -16.7(15) . . . . ?
O19_6 C20_6 C21_6 O25_6 -106.4(14) . . . . ?
C28_6 C20_6 C21_6 O25_6 128.7(14) . . . . ?
O19_6 C20_6 C21_6 C22_6 7.7(15) . . . . ?
C28_6 C20_6 C21_6 C22_6 -117.1(13) . . . . ?
O19_6 C18_6 C22_6 O23_6 101.3(12) . . . . ?
N10_6 C18_6 C22_6 O23_6 -136.1(11) . . . . ?
O19_6 C18_6 C22_6 C21_6 -13.1(14) . . . . ?
N10_6 C18_6 C22_6 C21_6 109.5(12) . . . . ?
O25_6 C21_6 C22_6 O23_6 7.7(15) . . . . ?
C20_6 C21_6 C22_6 O23_6 -116.5(12) . . . . ?
O25_6 C21_6 C22_6 C18_6 127.2(12) . . . . ?
C20_6 C21_6 C22_6 C18_6 3.1(15) . . . . ?
C18_6 C22_6 O23_6 C24_6 -104.6(12) . . . . ?
C21_6 C22_6 O23_6 C24_6 9.4(15) . . . . ?
C22_6 O23_6 C24_6 O25_6 -22.6(15) . . . . ?
C22_6 O23_6 C24_6 C27_6 -136.0(15) . . . . ?
C22_6 O23_6 C24_6 C26_6 95.1(16) . . . . ?
C20_6 C21_6 O25_6 C24_6 93.0(14) . . . . ?
C22_6 C21_6 O25_6 C24_6 -22.2(16) . . . . ?
O23_6 C24_6 O25_6 C21_6 28.3(16) . . . . ?
C27_6 C24_6 O25_6 C21_6 143.4(14) . . . . ?
C26_6 C24_6 O25_6 C21_6 -88.2(18) . . . . ?
O19_6 C20_6 C28_6 O29_6 60.6(16) . . . . ?
C21_6 C20_6 C28_6 O29_6 -177.0(12) . . . . ?
C20_6 C28_6 O29_6 Si30_6 -131.4(13) . . . . ?
C28_6 O29_6 Si30_6 C32_6 -91.2(16) . . . . ?
C28_6 O29_6 Si30_6 C33_6 144.9(14) . . . . ?
C28_6 O29_6 Si30_6 C31_6 28.2(18) . . . . ?
O29_6 Si30_6 C33_6 C34_6 -56.5(19) . . . . ?
C32_6 Si30_6 C33_6 C34_6 -176.5(18) . . . . ?
C31_6 Si30_6 C33_6 C34_6 60.6(19) . . . . ?
O29_6 Si30_6 C33_6 C35_6 62.4(16) . . . . ?
C32_6 Si30_6 C33_6 C35_6 -57.5(18) . . . . ?
C31_6 Si30_6 C33_6 C35_6 179.6(15) . . . . ?
O29_6 Si30_6 C33_6 C36_6 176.8(12) . . . . ?
C32_6 Si30_6 C33_6 C36_6 56.8(18) . . . . ?
C31_6 Si30_6 C33_6 C36_6 -66.0(16) . . . . ?
C15_6 C14_6 C37_6 O38_6 -180.0(16) . . . . ?
C13_6 C14_6 C37_6 O38_6 -6(2) . . . . ?
C15_6 C14_6 C37_6 C39_6 -4(2) . . . . ?
C13_6 C14_6 C37_6 C39_6 169.9(19) . . . . ?
Ba1 O1_7 C2_7 C7_7 -136.6(10) . . . . ?
Ba1 O1_7 C2_7 N3_7 48.5(15) . . . . ?
O1_7 C2_7 N3_7 C4_7 179.3(10) . . . . ?
C7_7 C2_7 N3_7 C4_7 3.7(15) . . . . ?
C2_7 N3_7 C4_7 N11_7 177.0(11) . . . . ?
C2_7 N3_7 C4_7 N5_7 -4.2(18) . . . . ?
N11_7 C4_7 N5_7 C6_7 -178.6(11) . . . . ?
N3_7 C4_7 N5_7 C6_7 2.6(16) . . . . ?
C4_7 N5_7 C6_7 C7_7 -1.4(18) . . . . ?
C4_7 N5_7 C6_7 N10_7 179.3(11) . . . . ?
N5_7 C6_7 C7_7 N8_7 180.0(11) . . . . ?
N10_7 C6_7 C7_7 N8_7 -0.7(13) . . . . ?
N5_7 C6_7 C7_7 C2_7 1.4(19) . . . . ?
N10_7 C6_7 C7_7 C2_7 -179.2(10) . . . . ?
O1_7 C2_7 C7_7 C6_7 -177.5(11) . . . . ?
N3_7 C2_7 C7_7 C6_7 -2.3(15) . . . . ?
O1_7 C2_7 C7_7 N8_7 4(2) . . . . ?
N3_7 C2_7 C7_7 N8_7 179.5(12) . . . . ?
C6_7 C7_7 N8_7 C9_7 1.4(14) . . . . ?
C2_7 C7_7 N8_7 C9_7 179.7(12) . . . . ?
C7_7 N8_7 C9_7 N10_7 -1.6(14) . . . . ?
C7_7 N8_7 C9_7 C12_7 175.0(14) . . . . ?
N8_7 C9_7 N10_7 C6_7 1.2(14) . . . . ?
C12_7 C9_7 N10_7 C6_7 -175.4(13) . . . . ?
N8_7 C9_7 N10_7 C18_7 -176.6(11) . . . . ?
C12_7 C9_7 N10_7 C18_7 7(2) . . . . ?
N5_7 C6_7 N10_7 C9_7 179.1(12) . . . . ?
C7_7 C6_7 N10_7 C9_7 -0.3(13) . . . . ?
N5_7 C6_7 N10_7 C18_7 -3.2(19) . . . . ?
C7_7 C6_7 N10_7 C18_7 177.4(11) . . . . ?
N8_7 C9_7 C12_7 C13_7 -125.0(16) . . . . ?
N10_7 C9_7 C12_7 C13_7 51(2) . . . . ?
N8_7 C9_7 C12_7 C17_7 45(2) . . . . ?
N10_7 C9_7 C12_7 C17_7 -139.0(16) . . . . ?
C17_7 C12_7 C13_7 C14_7 -1(2) . . . . ?
C9_7 C12_7 C13_7 C14_7 168.4(17) . . . . ?
C12_7 C13_7 C14_7 C15_7 6(2) . . . . ?
C12_7 C13_7 C14_7 C37_7 -172(2) . . . . ?
C13_7 C14_7 C15_7 C16_7 -9(4) . . . . ?
C37_7 C14_7 C15_7 C16_7 168(3) . . . . ?
C14_7 C15_7 C16_7 C17_7 7(5) . . . . ?
C13_7 C12_7 C17_7 C16_7 -2(3) . . . . ?
C9_7 C12_7 C17_7 C16_7 -171.4(17) . . . . ?
C15_7 C16_7 C17_7 C12_7 -1(3) . . . . ?
C9_7 N10_7 C18_7 O19_7 -92.3(16) . . . . ?
C6_7 N10_7 C18_7 O19_7 90.4(15) . . . . ?
C9_7 N10_7 C18_7 C22_7 149.7(12) . . . . ?
C6_7 N10_7 C18_7 C22_7 -27.6(17) . . . . ?
N10_7 C18_7 O19_7 C20_7 -104.3(14) . . . . ?
C22_7 C18_7 O19_7 C20_7 18.8(15) . . . . ?
C18_7 O19_7 C20_7 C28_7 106.0(14) . . . . ?
C18_7 O19_7 C20_7 C21_7 -18.7(17) . . . . ?
O19_7 C20_7 C21_7 O25_7 -105.3(15) . . . . ?
C28_7 C20_7 C21_7 O25_7 130.6(16) . . . . ?
O19_7 C20_7 C21_7 C22_7 10.3(17) . . . . ?
C28_7 C20_7 C21_7 C22_7 -113.8(15) . . . . ?
O25_7 C21_7 C22_7 O23_7 3.5(16) . . . . ?
C20_7 C21_7 C22_7 O23_7 -118.1(13) . . . . ?
O25_7 C21_7 C22_7 C18_7 122.4(13) . . . . ?
C20_7 C21_7 C22_7 C18_7 0.8(16) . . . . ?
O19_7 C18_7 C22_7 O23_7 103.7(12) . . . . ?
N10_7 C18_7 C22_7 O23_7 -134.7(11) . . . . ?
O19_7 C18_7 C22_7 C21_7 -11.4(14) . . . . ?
N10_7 C18_7 C22_7 C21_7 110.2(13) . . . . ?
C21_7 C22_7 O23_7 C24_7 12.9(15) . . . . ?
C18_7 C22_7 O23_7 C24_7 -103.0(12) . . . . ?
C22_7 O23_7 C24_7 O25_7 -23.6(14) . . . . ?
C22_7 O23_7 C24_7 C26_7 96.0(15) . . . . ?
C22_7 O23_7 C24_7 C27_7 -137.8(14) . . . . ?
C20_7 C21_7 O25_7 C24_7 97.5(14) . . . . ?
C22_7 C21_7 O25_7 C24_7 -18.2(16) . . . . ?
O23_7 C24_7 O25_7 C21_7 26.2(15) . . . . ?
C26_7 C24_7 O25_7 C21_7 -92.6(16) . . . . ?
C27_7 C24_7 O25_7 C21_7 140.9(14) . . . . ?
O19_7 C20_7 C28_7 O29_7 59(2) . . . . ?
C21_7 C20_7 C28_7 O29_7 -179.4(14) . . . . ?
C20_7 C28_7 O29_7 Si30_7 -131.6(17) . . . . ?
C28_7 O29_7 Si30_7 C31_7 178.9(18) . . . . ?
C28_7 O29_7 Si30_7 C33_7 -64(2) . . . . ?
C28_7 O29_7 Si30_7 C32_7 58(2) . . . . ?
O29_7 Si30_7 C33_7 C34_7 -50.7(17) . . . . ?
C31_7 Si30_7 C33_7 C34_7 67.0(17) . . . . ?
C32_7 Si30_7 C33_7 C34_7 -171.3(15) . . . . ?
O29_7 Si30_7 C33_7 C35_7 62.4(17) . . . . ?
C31_7 Si30_7 C33_7 C35_7 -179.9(16) . . . . ?
C32_7 Si30_7 C33_7 C35_7 -58.2(17) . . . . ?
O29_7 Si30_7 C33_7 C36_7 179.9(15) . . . . ?
C31_7 Si30_7 C33_7 C36_7 -62.3(17) . . . . ?
C32_7 Si30_7 C33_7 C36_7 59.3(17) . . . . ?
C13_7 C14_7 C37_7 O38_7 -166(3) . . . . ?
C15_7 C14_7 C37_7 O38_7 16(4) . . . . ?
C13_7 C14_7 C37_7 C39_7 21(3) . . . . ?
C15_7 C14_7 C37_7 C39_7 -157(3) . . . . ?
Ba1 O1_8 C2_8 N3_8 34(2) . . . . ?
Ba1 O1_8 C2_8 C7_8 -150.3(11) . . . . ?
O1_8 C2_8 N3_8 C4_8 177.2(15) . . . . ?
C7_8 C2_8 N3_8 C4_8 1(2) . . . . ?
C2_8 N3_8 C4_8 N11_8 178.4(15) . . . . ?
C2_8 N3_8 C4_8 N5_8 0(3) . . . . ?
N3_8 C4_8 N5_8 C6_8 0(3) . . . . ?
N11_8 C4_8 N5_8 C6_8 -178.6(17) . . . . ?
C4_8 N5_8 C6_8 N10_8 -178.2(17) . . . . ?
C4_8 N5_8 C6_8 C7_8 -1(3) . . . . ?
N5_8 C6_8 C7_8 N8_8 -179.8(17) . . . . ?
N10_8 C6_8 C7_8 N8_8 -1.9(18) . . . . ?
N5_8 C6_8 C7_8 C2_8 1(3) . . . . ?
N10_8 C6_8 C7_8 C2_8 179.3(13) . . . . ?
O1_8 C2_8 C7_8 N8_8 4(3) . . . . ?
N3_8 C2_8 C7_8 N8_8 -179.8(14) . . . . ?
O1_8 C2_8 C7_8 C6_8 -177.3(15) . . . . ?
N3_8 C2_8 C7_8 C6_8 -1.3(19) . . . . ?
C6_8 C7_8 N8_8 C9_8 4.0(18) . . . . ?
C2_8 C7_8 N8_8 C9_8 -177.5(16) . . . . ?
C7_8 N8_8 C9_8 N10_8 -4.4(19) . . . . ?
C7_8 N8_8 C9_8 C12_8 177.3(16) . . . . ?
N5_8 C6_8 N10_8 C9_8 177.2(18) . . . . ?
C7_8 C6_8 N10_8 C9_8 -0.8(18) . . . . ?
N5_8 C6_8 N10_8 C18_8 -8(3) . . . . ?
C7_8 C6_8 N10_8 C18_8 174.3(16) . . . . ?
N8_8 C9_8 N10_8 C6_8 3(2) . . . . ?
C12_8 C9_8 N10_8 C6_8 -178.3(17) . . . . ?
N8_8 C9_8 N10_8 C18_8 -171.8(15) . . . . ?
C12_8 C9_8 N10_8 C18_8 6(3) . . . . ?
N8_8 C9_8 C12_8 C13_8 -137.6(17) . . . . ?
N10_8 C9_8 C12_8 C13_8 44(2) . . . . ?
N8_8 C9_8 C12_8 C17_8 37(3) . . . . ?
N10_8 C9_8 C12_8 C17_8 -141.3(18) . . . . ?
C17_8 C12_8 C13_8 C14_8 2.6(19) . . . . ?
C9_8 C12_8 C13_8 C14_8 177.1(17) . . . . ?
C12_8 C13_8 C14_8 C15_8 -1(2) . . . . ?
C12_8 C13_8 C14_8 C37_8 179.7(17) . . . . ?
C13_8 C14_8 C15_8 C16_8 1(3) . . . . ?
C37_8 C14_8 C15_8 C16_8 -180(2) . . . . ?
C14_8 C15_8 C16_8 C17_8 -2(3) . . . . ?
C13_8 C12_8 C17_8 C16_8 -4(3) . . . . ?
C9_8 C12_8 C17_8 C16_8 -178.0(18) . . . . ?
C15_8 C16_8 C17_8 C12_8 3(3) . . . . ?
C6_8 N10_8 C18_8 O19_8 93(2) . . . . ?
C9_8 N10_8 C18_8 O19_8 -93(2) . . . . ?
C6_8 N10_8 C18_8 C22_8 -28(2) . . . . ?
C9_8 N10_8 C18_8 C22_8 146.5(17) . . . . ?
N10_8 C18_8 O19_8 C20_8 -107.7(17) . . . . ?
C22_8 C18_8 O19_8 C20_8 16(2) . . . . ?
C18_8 O19_8 C20_8 C28_8 108(2) . . . . ?
C18_8 O19_8 C20_8 C21_8 -13(2) . . . . ?
O19_8 C20_8 C21_8 O25_8 -106.6(18) . . . . ?
C28_8 C20_8 C21_8 O25_8 139.1(18) . . . . ?
O19_8 C20_8 C21_8 C22_8 5(2) . . . . ?
C28_8 C20_8 C21_8 C22_8 -109.5(19) . . . . ?
O25_8 C21_8 C22_8 O23_8 1.5(19) . . . . ?
C20_8 C21_8 C22_8 O23_8 -118.4(16) . . . . ?
O25_8 C21_8 C22_8 C18_8 123.9(15) . . . . ?
C20_8 C21_8 C22_8 C18_8 4.0(18) . . . . ?
O19_8 C18_8 C22_8 O23_8 106.1(17) . . . . ?
N10_8 C18_8 C22_8 O23_8 -131.5(15) . . . . ?
O19_8 C18_8 C22_8 C21_8 -11.8(19) . . . . ?
N10_8 C18_8 C22_8 C21_8 110.6(16) . . . . ?
C21_8 C22_8 O23_8 C24_8 13.8(19) . . . . ?
C18_8 C22_8 O23_8 C24_8 -103.4(15) . . . . ?
C22_8 O23_8 C24_8 O25_8 -24.0(19) . . . . ?
C22_8 O23_8 C24_8 C27_8 -139.4(19) . . . . ?
C22_8 O23_8 C24_8 C26_8 98(2) . . . . ?
O23_8 C24_8 O25_8 C21_8 26(2) . . . . ?
C27_8 C24_8 O25_8 C21_8 140.9(16) . . . . ?
C26_8 C24_8 O25_8 C21_8 -92(2) . . . . ?
C22_8 C21_8 O25_8 C24_8 -17(2) . . . . ?
C20_8 C21_8 O25_8 C24_8 95.8(19) . . . . ?
O19_8 C20_8 C28_8 O29_8 172(2) . . . . ?
C21_8 C20_8 C28_8 O29_8 -72(3) . . . . ?
C20_8 C28_8 O29_8 Si30_8 -171(2) . . . . ?
C33_8 Si30_8 O29_8 C28_8 44(4) . . . . ?
C31_8 Si30_8 O29_8 C28_8 -87(4) . . . . ?
C32_8 Si30_8 O29_8 C28_8 158(3) . . . . ?
O29_8 Si30_8 C33_8 C36_8 175(2) . . . . ?
C31_8 Si30_8 C33_8 C36_8 -54(3) . . . . ?
C32_8 Si30_8 C33_8 C36_8 65(2) . . . . ?
O29_8 Si30_8 C33_8 C35_8 50(3) . . . . ?
C31_8 Si30_8 C33_8 C35_8 -178(2) . . . . ?
C32_8 Si30_8 C33_8 C35_8 -60(3) . . . . ?
O29_8 Si30_8 C33_8 C34_8 -71(2) . . . . ?
C31_8 Si30_8 C33_8 C34_8 61(2) . . . . ?
C32_8 Si30_8 C33_8 C34_8 180(2) . . . . ?
C15_8 C14_8 C37_8 O38_8 12(3) . . . . ?
C13_8 C14_8 C37_8 O38_8 -169.2(19) . . . . ?
C15_8 C14_8 C37_8 C39_8 -162(2) . . . . ?
C13_8 C14_8 C37_8 C39_8 16(3) . . . . ?
Ba2 O1_9 C2_9 N3_9 40.2(15) . . . . ?
Ba2 O1_9 C2_9 C7_9 -143.7(9) . . . . ?
O1_9 C2_9 N3_9 C4_9 -179.9(10) . . . . ?
C7_9 C2_9 N3_9 C4_9 3.5(14) . . . . ?
C2_9 N3_9 C4_9 N11_9 179.7(11) . . . . ?
C2_9 N3_9 C4_9 N5_9 -5.8(17) . . . . ?
N11_9 C4_9 N5_9 C6_9 -179.6(11) . . . . ?
N3_9 C4_9 N5_9 C6_9 6.2(16) . . . . ?
C4_9 N5_9 C6_9 C7_9 -5.7(17) . . . . ?
C4_9 N5_9 C6_9 N10_9 177.1(11) . . . . ?
N5_9 C6_9 C7_9 N8_9 -179.3(11) . . . . ?
N10_9 C6_9 C7_9 N8_9 -1.7(13) . . . . ?
N5_9 C6_9 C7_9 C2_9 4.0(18) . . . . ?
N10_9 C6_9 C7_9 C2_9 -178.4(9) . . . . ?
O1_9 C2_9 C7_9 C6_9 -178.9(11) . . . . ?
N3_9 C2_9 C7_9 C6_9 -2.4(14) . . . . ?
O1_9 C2_9 C7_9 N8_9 5.0(18) . . . . ?
N3_9 C2_9 C7_9 N8_9 -178.5(10) . . . . ?
C6_9 C7_9 N8_9 C9_9 1.2(12) . . . . ?
C2_9 C7_9 N8_9 C9_9 177.6(11) . . . . ?
C7_9 N8_9 C9_9 N10_9 -0.3(12) . . . . ?
C7_9 N8_9 C9_9 C12_9 -177.9(11) . . . . ?
C7_9 C6_9 N10_9 C9_9 1.4(12) . . . . ?
N5_9 C6_9 N10_9 C9_9 179.1(11) . . . . ?
C7_9 C6_9 N10_9 C18_9 176.6(10) . . . . ?
N5_9 C6_9 N10_9 C18_9 -5.7(19) . . . . ?
N8_9 C9_9 N10_9 C6_9 -0.7(13) . . . . ?
C12_9 C9_9 N10_9 C6_9 176.9(11) . . . . ?
N8_9 C9_9 N10_9 C18_9 -176.2(10) . . . . ?
C12_9 C9_9 N10_9 C18_9 1.4(18) . . . . ?
N8_9 C9_9 C12_9 C13_9 46.3(17) . . . . ?
N10_9 C9_9 C12_9 C13_9 -131.1(12) . . . . ?
N8_9 C9_9 C12_9 C17_9 -134.9(14) . . . . ?
N10_9 C9_9 C12_9 C17_9 48(2) . . . . ?
C17_9 C12_9 C13_9 C14_9 -3.0(17) . . . . ?
C9_9 C12_9 C13_9 C14_9 175.9(12) . . . . ?
C12_9 C13_9 C14_9 C15_9 2.8(17) . . . . ?
C12_9 C13_9 C14_9 C37_9 -176.5(12) . . . . ?
C13_9 C14_9 C15_9 C16_9 -3(3) . . . . ?
C37_9 C14_9 C15_9 C16_9 176.7(17) . . . . ?
C14_9 C15_9 C16_9 C17_9 3(3) . . . . ?
C15_9 C16_9 C17_9 C12_9 -3(3) . . . . ?
C13_9 C12_9 C17_9 C16_9 3(2) . . . . ?
C9_9 C12_9 C17_9 C16_9 -176.1(15) . . . . ?
C6_9 N10_9 C18_9 O19_9 94.4(14) . . . . ?
C9_9 N10_9 C18_9 O19_9 -91.2(13) . . . . ?
C6_9 N10_9 C18_9 C22_9 -28.0(16) . . . . ?
C9_9 N10_9 C18_9 C22_9 146.3(11) . . . . ?
N10_9 C18_9 O19_9 C20_9 -110.8(12) . . . . ?
C22_9 C18_9 O19_9 C20_9 14.2(14) . . . . ?
C18_9 O19_9 C20_9 C28_9 107.9(12) . . . . ?
C18_9 O19_9 C20_9 C21_9 -14.1(15) . . . . ?
O19_9 C20_9 C21_9 O25_9 -106.4(13) . . . . ?
C28_9 C20_9 C21_9 O25_9 131.9(13) . . . . ?
O19_9 C20_9 C21_9 C22_9 8.4(15) . . . . ?
C28_9 C20_9 C21_9 C22_9 -113.3(13) . . . . ?
O19_9 C18_9 C22_9 O23_9 107.2(12) . . . . ?
N10_9 C18_9 C22_9 O23_9 -130.1(11) . . . . ?
O19_9 C18_9 C22_9 C21_9 -8.3(14) . . . . ?
N10_9 C18_9 C22_9 C21_9 114.4(12) . . . . ?
O25_9 C21_9 C22_9 O23_9 1.8(16) . . . . ?
C20_9 C21_9 C22_9 O23_9 -121.1(13) . . . . ?
O25_9 C21_9 C22_9 C18_9 122.7(13) . . . . ?
C20_9 C21_9 C22_9 C18_9 -0.2(15) . . . . ?
C18_9 C22_9 O23_9 C24_9 -101.8(13) . . . . ?
C21_9 C22_9 O23_9 C24_9 12.7(16) . . . . ?
C22_9 O23_9 C24_9 O25_9 -22.2(16) . . . . ?
C22_9 O23_9 C24_9 C27_9 -138.3(17) . . . . ?
C22_9 O23_9 C24_9 C26_9 95.5(18) . . . . ?
C20_9 C21_9 O25_9 C24_9 100.2(14) . . . . ?
C22_9 C21_9 O25_9 C24_9 -15.9(17) . . . . ?
O23_9 C24_9 O25_9 C21_9 23.8(17) . . . . ?
C27_9 C24_9 O25_9 C21_9 138.2(17) . . . . ?
C26_9 C24_9 O25_9 C21_9 -93.8(18) . . . . ?
O19_9 C20_9 C28_9 O29_9^a 66.9(19) . . . . ?
C21_9 C20_9 C28_9 O29_9^a -173.3(15) . . . . ?
O19_9 C20_9 C28_9 O29_9^b 58.3(17) . . . . ?
C21_9 C20_9 C28_9 O29_9^b 178.2(15) . . . . ?
C20_9 C28_9 O29_9^a Si30_9^a -129(2) . . . . ?
C28_9 O29_9^a Si30_9^a C32_9^a -96(2) . . . . ?
C28_9 O29_9^a Si30_9^a C33_9^a 143(2) . . . . ?
C28_9 O29_9^a Si30_9^a C31_9^a 24(3) . . . . ?
O29_9^a Si30_9^a C33_9^a C35_9^a 60.5(19) . . . . ?
C32_9^a Si30_9^a C33_9^a C35_9^a -59(2) . . . . ?
C31_9^a Si30_9^a C33_9^a C35_9^a 176.0(17) . . . . ?
O29_9^a Si30_9^a C33_9^a C36_9^a 179.9(15) . . . . ?
C32_9^a Si30_9^a C33_9^a C36_9^a 60.6(19) . . . . ?
C31_9^a Si30_9^a C33_9^a C36_9^a -64.6(17) . . . . ?
O29_9^a Si30_9^a C33_9^a C34_9^a -62.0(18) . . . . ?
C32_9^a Si30_9^a C33_9^a C34_9^a 178.7(17) . . . . ?
C31_9^a Si30_9^a C33_9^a C34_9^a 53.5(19) . . . . ?
C20_9 C28_9 O29_9^b Si30_9^b -120(2) . . . . ?
C28_9 O29_9^b Si30_9^b C31_9^b 97(3) . . . . ?
C28_9 O29_9^b Si30_9^b C32_9^b -24(3) . . . . ?
C28_9 O29_9^b Si30_9^b C33_9^b -142(2) . . . . ?
O29_9^b Si30_9^b C33_9^b C36_9^b 178(2) . . . . ?
C31_9^b Si30_9^b C33_9^b C36_9^b -60(2) . . . . ?
C32_9^b Si30_9^b C33_9^b C36_9^b 60(2) . . . . ?
O29_9^b Si30_9^b C33_9^b C35_9^b 60(2) . . . . ?
C31_9^b Si30_9^b C33_9^b C35_9^b -177(2) . . . . ?
C32_9^b Si30_9^b C33_9^b C35_9^b -57(2) . . . . ?
O29_9^b Si30_9^b C33_9^b C34_9^b -64(2) . . . . ?
C31_9^b Si30_9^b C33_9^b C34_9^b 59(2) . . . . ?
C32_9^b Si30_9^b C33_9^b C34_9^b 178(2) . . . . ?
C15_9 C14_9 C37_9 O38_9 -179.3(16) . . . . ?
C13_9 C14_9 C37_9 O38_9 0.0(18) . . . . ?
C15_9 C14_9 C37_9 C39_9 -3(2) . . . . ?
C13_9 C14_9 C37_9 C39_9 176.4(14) . . . . ?
Ba2 O1_10 C2_10 N3_10 44.6(17) . . . . ?
Ba2 O1_10 C2_10 C7_10 -137.4(12) . . . . ?
O1_10 C2_10 N3_10 C4_10 178.9(13) . . . . ?
C7_10 C2_10 N3_10 C4_10 0.6(19) . . . . ?
C2_10 N3_10 C4_10 N11_10 177.5(14) . . . . ?
C2_10 N3_10 C4_10 N5_10 0(2) . . . . ?
N3_10 C4_10 N5_10 C6_10 -1(2) . . . . ?
N11_10 C4_10 N5_10 C6_10 -177.8(14) . . . . ?
C4_10 N5_10 C6_10 N10_10 179.8(14) . . . . ?
C4_10 N5_10 C6_10 C7_10 0(2) . . . . ?
N5_10 C6_10 C7_10 C2_10 1(2) . . . . ?
N10_10 C6_10 C7_10 C2_10 -178.8(12) . . . . ?
N5_10 C6_10 C7_10 N8_10 178.8(14) . . . . ?
N10_10 C6_10 C7_10 N8_10 -1.0(16) . . . . ?
O1_10 C2_10 C7_10 C6_10 -179.3(13) . . . . ?
N3_10 C2_10 C7_10 C6_10 -1.2(18) . . . . ?
O1_10 C2_10 C7_10 N8_10 3(2) . . . . ?
N3_10 C2_10 C7_10 N8_10 -178.5(13) . . . . ?
C6_10 C7_10 N8_10 C9_10 1.6(15) . . . . ?
C2_10 C7_10 N8_10 C9_10 179.0(14) . . . . ?
C7_10 N8_10 C9_10 N10_10 -1.6(15) . . . . ?
C7_10 N8_10 C9_10 C12_10 -174.8(12) . . . . ?
N5_10 C6_10 N10_10 C9_10 -179.7(14) . . . . ?
C7_10 C6_10 N10_10 C9_10 0.1(16) . . . . ?
N5_10 C6_10 N10_10 C18_10 6(2) . . . . ?
C7_10 C6_10 N10_10 C18_10 -174.0(13) . . . . ?
N8_10 C9_10 N10_10 C6_10 1.0(16) . . . . ?
C12_10 C9_10 N10_10 C6_10 174.0(13) . . . . ?
N8_10 C9_10 N10_10 C18_10 175.3(13) . . . . ?
C12_10 C9_10 N10_10 C18_10 -12(2) . . . . ?
N8_10 C9_10 C12_10 C13_10 52.3(18) . . . . ?
N10_10 C9_10 C12_10 C13_10 -120.1(15) . . . . ?
N8_10 C9_10 C12_10 C17_10 -125.0(15) . . . . ?
N10_10 C9_10 C12_10 C17_10 62.7(19) . . . . ?
C17_10 C12_10 C13_10 C14_10 -1.4(17) . . . . ?
C9_10 C12_10 C13_10 C14_10 -178.7(13) . . . . ?
C12_10 C13_10 C14_10 C15_10 1.8(18) . . . . ?
C12_10 C13_10 C14_10 C37_10 -174.2(15) . . . . ?
C13_10 C14_10 C15_10 C16_10 -3(3) . . . . ?
C37_10 C14_10 C15_10 C16_10 173.3(18) . . . . ?
C14_10 C15_10 C16_10 C17_10 3(3) . . . . ?
C13_10 C12_10 C17_10 C16_10 2(2) . . . . ?
C9_10 C12_10 C17_10 C16_10 178.7(13) . . . . ?
C15_10 C16_10 C17_10 C12_10 -2(2) . . . . ?
C6_10 N10_10 C18_10 O19_10 74.8(18) . . . . ?
C9_10 N10_10 C18_10 O19_10 -98.1(18) . . . . ?
C6_10 N10_10 C18_10 C22_10 -47(2) . . . . ?
C9_10 N10_10 C18_10 C22_10 139.6(15) . . . . ?
N10_10 C18_10 O19_10 C20_10 -120.2(15) . . . . ?
C22_10 C18_10 O19_10 C20_10 7.3(19) . . . . ?
C18_10 O19_10 C20_10 C28_10 124.1(15) . . . . ?
C18_10 O19_10 C20_10 C21_10 3(2) . . . . ?
O19_10 C20_10 C21_10 O25_10 -123.1(16) . . . . ?
C28_10 C20_10 C21_10 O25_10 118.9(18) . . . . ?
O19_10 C20_10 C21_10 C22_10 -12.3(18) . . . . ?
C28_10 C20_10 C21_10 C22_10 -130.2(16) . . . . ?
O19_10 C18_10 C22_10 O23_10 89.3(16) . . . . ?
N10_10 C18_10 C22_10 O23_10 -147.2(15) . . . . ?
O19_10 C18_10 C22_10 C21_10 -15.2(19) . . . . ?
N10_10 C18_10 C22_10 C21_10 108.4(17) . . . . ?
O25_10 C21_10 C22_10 O23_10 26.9(16) . . . . ?
C20_10 C21_10 C22_10 O23_10 -90.9(14) . . . . ?
O25_10 C21_10 C22_10 C18_10 133.9(14) . . . . ?
C20_10 C21_10 C22_10 C18_10 16.1(17) . . . . ?
C18_10 C22_10 O23_10 C24_10 -146.2(16) . . . . ?
C21_10 C22_10 O23_10 C24_10 -36.0(18) . . . . ?
C22_10 O23_10 C24_10 O25_10 31(2) . . . . ?
C22_10 O23_10 C24_10 C27_10 -90(2) . . . . ?
C22_10 O23_10 C24_10 C26_10 145(2) . . . . ?
C22_10 C21_10 O25_10 C24_10 -10.5(19) . . . . ?
C20_10 C21_10 O25_10 C24_10 98.7(17) . . . . ?
O23_10 C24_10 O25_10 C21_10 -12(2) . . . . ?
C27_10 C24_10 O25_10 C21_10 111.2(17) . . . . ?
C26_10 C24_10 O25_10 C21_10 -127.3(17) . . . . ?
O19_10 C20_10 C28_10 O29_10 60(2) . . . . ?
C21_10 C20_10 C28_10 O29_10 179.2(15) . . . . ?
C20_10 C28_10 O29_10 Si30_10 -136.7(17) . . . . ?
C28_10 O29_10 Si30_10 C33_10 140.8(19) . . . . ?
C28_10 O29_10 Si30_10 C31_10 22(2) . . . . ?
C28_10 O29_10 Si30_10 C32_10 -99(2) . . . . ?
O29_10 Si30_10 C33_10 C35_10 60.8(16) . . . . ?
C31_10 Si30_10 C33_10 C35_10 179.7(14) . . . . ?
C32_10 Si30_10 C33_10 C35_10 -59.7(17) . . . . ?
O29_10 Si30_10 C33_10 C36_10 178.8(16) . . . . ?
C31_10 Si30_10 C33_10 C36_10 -62.3(18) . . . . ?
C32_10 Si30_10 C33_10 C36_10 58(2) . . . . ?
O29_10 Si30_10 C33_10 C34_10 -58.3(19) . . . . ?
C31_10 Si30_10 C33_10 C34_10 60.5(18) . . . . ?
C32_10 Si30_10 C33_10 C34_10 -178.9(17) . . . . ?
C13_10 C14_10 C37_10 O38_10 -8(2) . . . . ?
C15_10 C14_10 C37_10 O38_10 176.1(19) . . . . ?
C13_10 C14_10 C37_10 C39_10 170(2) . . . . ?
C15_10 C14_10 C37_10 C39_10 -5(3) . . . . ?
Ba2 O1_11 C2_11 N3_11 38.0(18) . . . . ?
Ba2 O1_11 C2_11 C7_11 -147.2(11) . . . . ?
O1_11 C2_11 N3_11 C4_11 177.4(14) . . . . ?
C7_11 C2_11 N3_11 C4_11 2(2) . . . . ?
C2_11 N3_11 C4_11 N11_11 174.7(17) . . . . ?
C2_11 N3_11 C4_11 N5_11 -4(3) . . . . ?
N11_11 C4_11 N5_11 C6_11 -176(2) . . . . ?
N3_11 C4_11 N5_11 C6_11 3(3) . . . . ?
C4_11 N5_11 C6_11 N10_11 179.2(18) . . . . ?
C4_11 N5_11 C6_11 C7_11 0(3) . . . . ?
N5_11 C6_11 C7_11 N8_11 -179.7(18) . . . . ?
N10_11 C6_11 C7_11 N8_11 1.1(18) . . . . ?
N5_11 C6_11 C7_11 C2_11 -2(3) . . . . ?
N10_11 C6_11 C7_11 C2_11 178.6(13) . . . . ?
O1_11 C2_11 C7_11 N8_11 3(2) . . . . ?
N3_11 C2_11 C7_11 N8_11 177.9(14) . . . . ?
O1_11 C2_11 C7_11 C6_11 -174.4(14) . . . . ?
N3_11 C2_11 C7_11 C6_11 0.9(19) . . . . ?
C6_11 C7_11 N8_11 C9_11 -0.1(18) . . . . ?
C2_11 C7_11 N8_11 C9_11 -177.2(15) . . . . ?
C7_11 N8_11 C9_11 N10_11 -1.0(18) . . . . ?
C7_11 N8_11 C9_11 C12_11 -175.1(16) . . . . ?
N8_11 C9_11 N10_11 C6_11 2(2) . . . . ?
C12_11 C9_11 N10_11 C6_11 175.5(17) . . . . ?
N8_11 C9_11 N10_11 C18_11 175.9(16) . . . . ?
C12_11 C9_11 N10_11 C18_11 -10(3) . . . . ?
N5_11 C6_11 N10_11 C9_11 179(2) . . . . ?
C7_11 C6_11 N10_11 C9_11 -1.6(18) . . . . ?
N5_11 C6_11 N10_11 C18_11 5(3) . . . . ?
C7_11 C6_11 N10_11 C18_11 -175.7(16) . . . . ?
N8_11 C9_11 C12_11 C13_11 46(2) . . . . ?
N10_11 C9_11 C12_11 C13_11 -127.5(18) . . . . ?
N8_11 C9_11 C12_11 C17_11 -133(2) . . . . ?
N10_11 C9_11 C12_11 C17_11 54(3) . . . . ?
C17_11 C12_11 C13_11 C14_11 2(2) . . . . ?
C9_11 C12_11 C13_11 C14_11 -177(2) . . . . ?
C12_11 C13_11 C14_11 C15_11 -1(2) . . . . ?
C12_11 C13_11 C14_11 C37_11 -170(2) . . . . ?
C13_11 C14_11 C15_11 C16_11 3(4) . . . . ?
C37_11 C14_11 C15_11 C16_11 172(3) . . . . ?
C14_11 C15_11 C16_11 C17_11 -7(5) . . . . ?
C13_11 C12_11 C17_11 C16_11 -5(4) . . . . ?
C9_11 C12_11 C17_11 C16_11 173(3) . . . . ?
C15_11 C16_11 C17_11 C12_11 8(5) . . . . ?
C9_11 N10_11 C18_11 O19_11 -92(2) . . . . ?
C6_11 N10_11 C18_11 O19_11 81(2) . . . . ?
C9_11 N10_11 C18_11 C22_11 149.1(18) . . . . ?
C6_11 N10_11 C18_11 C22_11 -38(3) . . . . ?
N10_11 C18_11 O19_11 C20_11 -112(2) . . . . ?
C22_11 C18_11 O19_11 C20_11 10(2) . . . . ?
C18_11 O19_11 C20_11 C21_11 -1(3) . . . . ?
C18_11 O19_11 C20_11 C28_11 142(3) . . . . ?
O19_11 C20_11 C21_11 O25_11 -120(2) . . . . ?
C28_11 C20_11 C21_11 O25_11 95(3) . . . . ?
O19_11 C20_11 C21_11 C22_11 -9(3) . . . . ?
C28_11 C20_11 C21_11 C22_11 -154(3) . . . . ?
O25_11 C21_11 C22_11 O23_11 21(3) . . . . ?
C20_11 C21_11 C22_11 O23_11 -93(2) . . . . ?
O25_11 C21_11 C22_11 C18_11 128.7(19) . . . . ?
C20_11 C21_11 C22_11 C18_11 14(2) . . . . ?
O19_11 C18_11 C22_11 O23_11 92(2) . . . . ?
N10_11 C18_11 C22_11 O23_11 -147(2) . . . . ?
O19_11 C18_11 C22_11 C21_11 -16(2) . . . . ?
N10_11 C18_11 C22_11 C21_11 105.1(19) . . . . ?
C21_11 C22_11 O23_11 C24_11 -22(3) . . . . ?
C18_11 C22_11 O23_11 C24_11 -134(2) . . . . ?
C22_11 O23_11 C24_11 O25_11 15(3) . . . . ?
C22_11 O23_11 C24_11 C27_11 -106(3) . . . . ?
C22_11 O23_11 C24_11 C26_11 132(3) . . . . ?
O23_11 C24_11 O25_11 C21_11 0(3) . . . . ?
C27_11 C24_11 O25_11 C21_11 119(3) . . . . ?
C26_11 C24_11 O25_11 C21_11 -120(3) . . . . ?
C20_11 C21_11 O25_11 C24_11 96(3) . . . . ?
C22_11 C21_11 O25_11 C24_11 -13(3) . . . . ?
O19_11 C20_11 C28_11 O29_11 4(4) . . . . ?
C21_11 C20_11 C28_11 O29_11 146(3) . . . . ?
C20_11 C28_11 O29_11 Si30_11 179(4) . . . . ?
C32_11 Si30_11 O29_11 C28_11 139(4) . . . . ?
C33_11 Si30_11 O29_11 C28_11 16(5) . . . . ?
C31_11 Si30_11 O29_11 C28_11 -98(5) . . . . ?
O29_11 Si30_11 C33_11 C34_11 -56(3) . . . . ?
C32_11 Si30_11 C33_11 C34_11 -178(2) . . . . ?
C31_11 Si30_11 C33_11 C34_11 55(3) . . . . ?
O29_11 Si30_11 C33_11 C36_11 -178(2) . . . . ?
C32_11 Si30_11 C33_11 C36_11 61(3) . . . . ?
C31_11 Si30_11 C33_11 C36_11 -67(3) . . . . ?
O29_11 Si30_11 C33_11 C35_11 66(3) . . . . ?
C32_11 Si30_11 C33_11 C35_11 -56(3) . . . . ?
C31_11 Si30_11 C33_11 C35_11 177(2) . . . . ?
C13_11 C14_11 C37_11 O38_11 -18(3) . . . . ?
C15_11 C14_11 C37_11 O38_11 174(3) . . . . ?
C13_11 C14_11 C37_11 C39_11 156(3) . . . . ?
C15_11 C14_11 C37_11 C39_11 -12(4) . . . . ?
Ba2 O1_12 C2_12 C7_12 -144.4(12) . . . . ?
Ba2 O1_12 C2_12 N3_12 39.7(17) . . . . ?
O1_12 C2_12 N3_12 C4_12 179.0(12) . . . . ?
C7_12 C2_12 N3_12 C4_12 2.5(18) . . . . ?
C2_12 N3_12 C4_12 N11_12 177.1(11) . . . . ?
C2_12 N3_12 C4_12 N5_12 -2(2) . . . . ?
N11_12 C4_12 N5_12 C6_12 -177.3(12) . . . . ?
N3_12 C4_12 N5_12 C6_12 1.9(18) . . . . ?
C4_12 N5_12 C6_12 N10_12 -178.4(13) . . . . ?
C4_12 N5_12 C6_12 C7_12 -3(2) . . . . ?
O1_12 C2_12 C7_12 N8_12 3(3) . . . . ?
N3_12 C2_12 C7_12 N8_12 178.8(13) . . . . ?
O1_12 C2_12 C7_12 C6_12 -178.9(14) . . . . ?
N3_12 C2_12 C7_12 C6_12 -2.8(19) . . . . ?
N5_12 C6_12 C7_12 N8_12 -178.1(13) . . . . ?
N10_12 C6_12 C7_12 N8_12 -1.5(17) . . . . ?
N5_12 C6_12 C7_12 C2_12 3(2) . . . . ?
N10_12 C6_12 C7_12 C2_12 179.8(12) . . . . ?
C2_12 C7_12 N8_12 C9_12 179.2(15) . . . . ?
C6_12 C7_12 N8_12 C9_12 0.7(17) . . . . ?
C7_12 N8_12 C9_12 N10_12 0.5(16) . . . . ?
C7_12 N8_12 C9_12 C12_12 177.1(14) . . . . ?
N5_12 C6_12 N10_12 C9_12 178.3(14) . . . . ?
C7_12 C6_12 N10_12 C9_12 1.7(16) . . . . ?
N5_12 C6_12 N10_12 C18_12 -4(2) . . . . ?
C7_12 C6_12 N10_12 C18_12 179.1(13) . . . . ?
N8_12 C9_12 N10_12 C6_12 -1.4(16) . . . . ?
C12_12 C9_12 N10_12 C6_12 -178.0(15) . . . . ?
N8_12 C9_12 N10_12 C18_12 -178.8(13) . . . . ?
C12_12 C9_12 N10_12 C18_12 5(2) . . . . ?
N8_12 C9_12 C12_12 C17_12 -131(2) . . . . ?
N10_12 C9_12 C12_12 C17_12 45(3) . . . . ?
N8_12 C9_12 C12_12 C13_12 51(2) . . . . ?
N10_12 C9_12 C12_12 C13_12 -133.1(16) . . . . ?
C17_12 C12_12 C13_12 C14_12 0(2) . . . . ?
C9_12 C12_12 C13_12 C14_12 178.0(19) . . . . ?
C12_12 C13_12 C14_12 C15_12 0(3) . . . . ?
C12_12 C13_12 C14_12 C37_12^a -166(2) . . . . ?
C13_12 C14_12 C15_12 C16_12 3(5) . . . . ?
C37_12^a C14_12 C15_12 C16_12 167(4) . . . . ?
C14_12 C15_12 C16_12 C17_12 -7(6) . . . . ?
C13_12 C12_12 C17_12 C16_12 -3(3) . . . . ?
C9_12 C12_12 C17_12 C16_12 179(2) . . . . ?
C15_12 C16_12 C17_12 C12_12 6(4) . . . . ?
C6_12 N10_12 C18_12 O19_12 88.2(16) . . . . ?
C9_12 N10_12 C18_12 O19_12 -95.0(17) . . . . ?
C6_12 N10_12 C18_12 C22_12 -34.7(19) . . . . ?
C9_12 N10_12 C18_12 C22_12 142.1(14) . . . . ?
N10_12 C18_12 O19_12 C20_12 -106.4(14) . . . . ?
C22_12 C18_12 O19_12 C20_12 19.3(17) . . . . ?
C18_12 O19_12 C20_12 C28_12 110.4(14) . . . . ?
C18_12 O19_12 C20_12 C21_12 -11.9(17) . . . . ?
O19_12 C20_12 C21_12 O25_12 -112.1(16) . . . . ?
C28_12 C20_12 C21_12 O25_12 125.9(17) . . . . ?
O19_12 C20_12 C21_12 C22_12 0.2(17) . . . . ?
C28_12 C20_12 C21_12 C22_12 -121.8(15) . . . . ?
O19_12 C18_12 C22_12 O23_12 101.4(15) . . . . ?
N10_12 C18_12 C22_12 O23_12 -134.8(14) . . . . ?
O19_12 C18_12 C22_12 C21_12 -18.4(16) . . . . ?
N10_12 C18_12 C22_12 C21_12 105.4(14) . . . . ?
O25_12 C21_12 C22_12 O23_12 5.2(17) . . . . ?
C20_12 C21_12 C22_12 O23_12 -115.5(14) . . . . ?
O25_12 C21_12 C22_12 C18_12 131.5(13) . . . . ?
C20_12 C21_12 C22_12 C18_12 10.7(16) . . . . ?
C18_12 C22_12 O23_12 C24_12 -105.4(15) . . . . ?
C21_12 C22_12 O23_12 C24_12 13.6(18) . . . . ?
C22_12 O23_12 C24_12 O25_12 -26.4(17) . . . . ?
C22_12 O23_12 C24_12 C27_12 -139.7(17) . . . . ?
C22_12 O23_12 C24_12 C26_12 89.4(19) . . . . ?
C22_12 C21_12 O25_12 C24_12 -21.9(16) . . . . ?
C20_12 C21_12 O25_12 C24_12 90.3(15) . . . . ?
O23_12 C24_12 O25_12 C21_12 30.2(16) . . . . ?
C27_12 C24_12 O25_12 C21_12 143.5(15) . . . . ?
C26_12 C24_12 O25_12 C21_12 -84.1(18) . . . . ?
O19_12 C20_12 C28_12 O29_12 62.1(18) . . . . ?
C21_12 C20_12 C28_12 O29_12 -177.8(13) . . . . ?
C20_12 C28_12 O29_12 Si30_12 -130.1(16) . . . . ?
C28_12 O29_12 Si30_12 C32_12 48(2) . . . . ?
C28_12 O29_12 Si30_12 C31_12 168.9(17) . . . . ?
C28_12 O29_12 Si30_12 C33_12 -73.8(19) . . . . ?
O29_12 Si30_12 C33_12 C36_12 -173.1(13) . . . . ?
C32_12 Si30_12 C33_12 C36_12 64.2(17) . . . . ?
C31_12 Si30_12 C33_12 C36_12 -58.9(18) . . . . ?
O29_12 Si30_12 C33_12 C34_12 -52.4(15) . . . . ?
C32_12 Si30_12 C33_12 C34_12 -175.1(14) . . . . ?
C31_12 Si30_12 C33_12 C34_12 61.8(16) . . . . ?
O29_12 Si30_12 C33_12 C35_12 62.4(16) . . . . ?
C32_12 Si30_12 C33_12 C35_12 -60.2(17) . . . . ?
C31_12 Si30_12 C33_12 C35_12 176.6(16) . . . . ?
C13_12 C14_12 C37_12^a O38_12^a -11(4) . . . . ?
C15_12 C14_12 C37_12^a O38_12^a -175(4) . . . . ?
C13_12 C14_12 C37_12^a C39_12^a 170(4) . . . . ?
C15_12 C14_12 C37_12^a C39_12^a 6(4) . . . . ?
Ba2 O1_13 C2_13 N3_13 41.3(19) . . . . ?
Ba2 O1_13 C2_13 C7_13 -134.5(13) . . . . ?
O1_13 C2_13 N3_13 C4_13 -176.9(12) . . . . ?
C7_13 C2_13 N3_13 C4_13 -1(2) . . . . ?
C2_13 N3_13 C4_13 N11_13 -179.5(15) . . . . ?
C2_13 N3_13 C4_13 N5_13 -3(2) . . . . ?
N11_13 C4_13 N5_13 C6_13 179.9(15) . . . . ?
N3_13 C4_13 N5_13 C6_13 3(2) . . . . ?
C4_13 N5_13 C6_13 C7_13 0(2) . . . . ?
C4_13 N5_13 C6_13 N10_13 176.1(15) . . . . ?
N5_13 C6_13 C7_13 N8_13 176.4(16) . . . . ?
N10_13 C6_13 C7_13 N8_13 -0.6(19) . . . . ?
N5_13 C6_13 C7_13 C2_13 -3(3) . . . . ?
N10_13 C6_13 C7_13 C2_13 -180.0(14) . . . . ?
O1_13 C2_13 C7_13 C6_13 179.2(14) . . . . ?
N3_13 C2_13 C7_13 C6_13 3(2) . . . . ?
O1_13 C2_13 C7_13 N8_13 0(3) . . . . ?
N3_13 C2_13 C7_13 N8_13 -176.1(15) . . . . ?
C6_13 C7_13 N8_13 C9_13 -0.6(18) . . . . ?
C2_13 C7_13 N8_13 C9_13 178.7(16) . . . . ?
C7_13 N8_13 C9_13 N10_13 1.6(19) . . . . ?
C7_13 N8_13 C9_13 C12_13 177.9(17) . . . . ?
N5_13 C6_13 N10_13 C9_13 -175.5(17) . . . . ?
C7_13 C6_13 N10_13 C9_13 1.5(19) . . . . ?
N5_13 C6_13 N10_13 C18_13 2(3) . . . . ?
C7_13 C6_13 N10_13 C18_13 178.6(17) . . . . ?
N8_13 C9_13 N10_13 C6_13 -2(2) . . . . ?
C12_13 C9_13 N10_13 C6_13 -178.2(17) . . . . ?
N8_13 C9_13 N10_13 C18_13 -179.3(15) . . . . ?
C12_13 C9_13 N10_13 C18_13 5(3) . . . . ?
N8_13 C9_13 C12_13 C13_13 54(3) . . . . ?
N10_13 C9_13 C12_13 C13_13 -130(2) . . . . ?
N8_13 C9_13 C12_13 C17_13 -135(2) . . . . ?
N10_13 C9_13 C12_13 C17_13 41(3) . . . . ?
C17_13 C12_13 C13_13 C14_13 4(2) . . . . ?
C9_13 C12_13 C13_13 C14_13 175(2) . . . . ?
C12_13 C13_13 C14_13 C15_13 2(2) . . . . ?
C12_13 C13_13 C14_13 C37_13 -169(2) . . . . ?
C13_13 C14_13 C15_13 C16_13 -2(4) . . . . ?
C37_13 C14_13 C15_13 C16_13 168(3) . . . . ?
C14_13 C15_13 C16_13 C17_13 -5(5) . . . . ?
C15_13 C16_13 C17_13 C12_13 10(5) . . . . ?
C13_13 C12_13 C17_13 C16_13 -10(4) . . . . ?
C9_13 C12_13 C17_13 C16_13 180(2) . . . . ?
C6_13 N10_13 C18_13 O19_13 92(2) . . . . ?
C9_13 N10_13 C18_13 O19_13 -92(2) . . . . ?
C6_13 N10_13 C18_13 C22_13 -31(3) . . . . ?
C9_13 N10_13 C18_13 C22_13 145.4(18) . . . . ?
N10_13 C18_13 O19_13 C20_13 -110.9(18) . . . . ?
C22_13 C18_13 O19_13 C20_13 16(2) . . . . ?
C18_13 O19_13 C20_13 C28_13 105(2) . . . . ?
C18_13 O19_13 C20_13 C21_13 -26(2) . . . . ?
O19_13 C20_13 C21_13 O25_13 -80(2) . . . . ?
C28_13 C20_13 C21_13 O25_13 154(2) . . . . ?
O19_13 C20_13 C21_13 C22_13 25(2) . . . . ?
C28_13 C20_13 C21_13 C22_13 -100(2) . . . . ?
O19_13 C18_13 C22_13 O23_13 112.7(17) . . . . ?
N10_13 C18_13 C22_13 O23_13 -122.2(18) . . . . ?
O19_13 C18_13 C22_13 C21_13 1.5(19) . . . . ?
N10_13 C18_13 C22_13 C21_13 126.5(17) . . . . ?
O25_13 C21_13 C22_13 O23_13 -20(2) . . . . ?
C20_13 C21_13 C22_13 O23_13 -132.8(18) . . . . ?
O25_13 C21_13 C22_13 C18_13 96.5(17) . . . . ?
C20_13 C21_13 C22_13 C18_13 -16(2) . . . . ?
C18_13 C22_13 O23_13 C24_13 -112.7(19) . . . . ?
C21_13 C22_13 O23_13 C24_13 -1(2) . . . . ?
C22_13 O23_13 C24_13 O25_13 23(3) . . . . ?
C22_13 O23_13 C24_13 C27_13 -98(2) . . . . ?
C22_13 O23_13 C24_13 C26_13 140(2) . . . . ?
O23_13 C24_13 O25_13 C21_13 -37(3) . . . . ?
C27_13 C24_13 O25_13 C21_13 86(3) . . . . ?
C26_13 C24_13 O25_13 C21_13 -154(2) . . . . ?
C20_13 C21_13 O25_13 C24_13 145(2) . . . . ?
C22_13 C21_13 O25_13 C24_13 37(2) . . . . ?
O19_13 C20_13 C28_13 O29_13 45(3) . . . . ?
C21_13 C20_13 C28_13 O29_13 167(2) . . . . ?
C20_13 C28_13 O29_13 Si30_13 -158.8(19) . . . . ?
C28_13 O29_13 Si30_13 C32_13 -79(3) . . . . ?
C28_13 O29_13 Si30_13 C31_13 41(3) . . . . ?
C28_13 O29_13 Si30_13 C33_13 159(2) . . . . ?
O29_13 Si30_13 C33_13 C34_13 -60.6(18) . . . . ?
C32_13 Si30_13 C33_13 C34_13 -179.2(18) . . . . ?
C31_13 Si30_13 C33_13 C34_13 57.1(18) . . . . ?
O29_13 Si30_13 C33_13 C36_13 178.3(16) . . . . ?
C32_13 Si30_13 C33_13 C36_13 60(2) . . . . ?
C31_13 Si30_13 C33_13 C36_13 -64.0(18) . . . . ?
O29_13 Si30_13 C33_13 C35_13 62.0(19) . . . . ?
C32_13 Si30_13 C33_13 C35_13 -57(2) . . . . ?
C31_13 Si30_13 C33_13 C35_13 179.6(16) . . . . ?
C13_13 C14_13 C37_13 O38_13 -7(3) . . . . ?
C15_13 C14_13 C37_13 O38_13 -177(3) . . . . ?
C13_13 C14_13 C37_13 C39_13 171(3) . . . . ?
C15_13 C14_13 C37_13 C39_13 1(4) . . . . ?
Ba2 O1_14 C2_14 C7_14 -138.3(12) . . . . ?
Ba2 O1_14 C2_14 N3_14 38.7(17) . . . . ?
O1_14 C2_14 N3_14 C4_14 -179.4(13) . . . . ?
C7_14 C2_14 N3_14 C4_14 -1.9(19) . . . . ?
C2_14 N3_14 C4_14 N5_14 0(2) . . . . ?
C2_14 N3_14 C4_14 N11_14 -179.9(14) . . . . ?
N11_14 C4_14 N5_14 C6_14 -179.1(15) . . . . ?
N3_14 C4_14 N5_14 C6_14 1(2) . . . . ?
C4_14 N5_14 C6_14 C7_14 0(2) . . . . ?
C4_14 N5_14 C6_14 N10_14 176.5(14) . . . . ?
N5_14 C6_14 C7_14 N8_14 179.2(13) . . . . ?
N10_14 C6_14 C7_14 N8_14 2.1(15) . . . . ?
N5_14 C6_14 C7_14 C2_14 -2(2) . . . . ?
N10_14 C6_14 C7_14 C2_14 -179.3(12) . . . . ?
O1_14 C2_14 C7_14 C6_14 -179.9(13) . . . . ?
N3_14 C2_14 C7_14 C6_14 2.9(17) . . . . ?
O1_14 C2_14 C7_14 N8_14 -2(2) . . . . ?
N3_14 C2_14 C7_14 N8_14 -178.8(12) . . . . ?
C6_14 C7_14 N8_14 C9_14 -1.1(14) . . . . ?
C2_14 C7_14 N8_14 C9_14 -179.5(13) . . . . ?
C7_14 N8_14 C9_14 N10_14 -0.4(14) . . . . ?
C7_14 N8_14 C9_14 C12_14 -175.5(12) . . . . ?
C7_14 C6_14 N10_14 C9_14 -2.2(14) . . . . ?
N5_14 C6_14 N10_14 C9_14 -179.4(13) . . . . ?
C7_14 C6_14 N10_14 C18_14 178.5(12) . . . . ?
N5_14 C6_14 N10_14 C18_14 1(2) . . . . ?
N8_14 C9_14 N10_14 C6_14 1.6(14) . . . . ?
C12_14 C9_14 N10_14 C6_14 176.7(12) . . . . ?
N8_14 C9_14 N10_14 C18_14 -179.0(12) . . . . ?
C12_14 C9_14 N10_14 C18_14 -4(2) . . . . ?
N8_14 C9_14 C12_14 C13_14 47.1(18) . . . . ?
N10_14 C9_14 C12_14 C13_14 -127.3(13) . . . . ?
N8_14 C9_14 C12_14 C17_14 -134.8(14) . . . . ?
N10_14 C9_14 C12_14 C17_14 50.7(19) . . . . ?
C17_14 C12_14 C13_14 C14_14 -2.6(17) . . . . ?
C9_14 C12_14 C13_14 C14_14 175.5(13) . . . . ?
C12_14 C13_14 C14_14 C15_14 4.2(17) . . . . ?
C12_14 C13_14 C14_14 C37_14 -173.2(13) . . . . ?
C13_14 C14_14 C15_14 C16_14 -3(2) . . . . ?
C37_14 C14_14 C15_14 C16_14 174.4(16) . . . . ?
C14_14 C15_14 C16_14 C17_14 0(3) . . . . ?
C13_14 C12_14 C17_14 C16_14 0(2) . . . . ?
C9_14 C12_14 C17_14 C16_14 -178.4(14) . . . . ?
C15_14 C16_14 C17_14 C12_14 2(3) . . . . ?
C6_14 N10_14 C18_14 O19_14 84.1(19) . . . . ?
C9_14 N10_14 C18_14 O19_14 -95.1(18) . . . . ?
C6_14 N10_14 C18_14 C22_14 -38(2) . . . . ?
C9_14 N10_14 C18_14 C22_14 142.3(14) . . . . ?
N10_14 C18_14 O19_14 C20_14 -112.9(16) . . . . ?
C22_14 C18_14 O19_14 C20_14 12.1(19) . . . . ?
C18_14 O19_14 C20_14 C28_14 113.3(17) . . . . ?
C18_14 O19_14 C20_14 C21_14 -12(2) . . . . ?
O19_14 C20_14 C21_14 O25_14 -107.0(18) . . . . ?
C28_14 C20_14 C21_14 O25_14 129(2) . . . . ?
O19_14 C20_14 C21_14 C22_14 7(2) . . . . ?
C28_14 C20_14 C21_14 C22_14 -116.7(19) . . . . ?
O25_14 C21_14 C22_14 O23_14 1(2) . . . . ?
C20_14 C21_14 C22_14 O23_14 -121.2(18) . . . . ?
O25_14 C21_14 C22_14 C18_14 121.8(19) . . . . ?
C20_14 C21_14 C22_14 C18_14 0(2) . . . . ?
O19_14 C18_14 C22_14 O23_14 110.5(18) . . . . ?
N10_14 C18_14 C22_14 O23_14 -126.4(16) . . . . ?
O19_14 C18_14 C22_14 C21_14 -8(2) . . . . ?
N10_14 C18_14 C22_14 C21_14 115.5(17) . . . . ?
C21_14 C22_14 O23_14 C24_14 11(2) . . . . ?
C18_14 C22_14 O23_14 C24_14 -107.1(19) . . . . ?
C22_14 O23_14 C24_14 O25_14 -19(3) . . . . ?
C22_14 O23_14 C24_14 C26_14 97(2) . . . . ?
C22_14 O23_14 C24_14 C27_14 -139(2) . . . . ?
O23_14 C24_14 O25_14 C21_14 20(3) . . . . ?
C26_14 C24_14 O25_14 C21_14 -99(3) . . . . ?
C27_14 C24_14 O25_14 C21_14 138(2) . . . . ?
C22_14 C21_14 O25_14 C24_14 -13(3) . . . . ?
C20_14 C21_14 O25_14 C24_14 101(2) . . . . ?
O19_14 C20_14 C28_14 O29_14 66(2) . . . . ?
C21_14 C20_14 C28_14 O29_14 -169.9(18) . . . . ?
C20_14 C28_14 O29_14 Si30_14 -127(2) . . . . ?
C28_14 O29_14 Si30_14 C33_14 -94(3) . . . . ?
C28_14 O29_14 Si30_14 C32_14 28(3) . . . . ?
C28_14 O29_14 Si30_14 C31_14 152(2) . . . . ?
O29_14 Si30_14 C33_14 C36_14 -179(2) . . . . ?
C32_14 Si30_14 C33_14 C36_14 61(2) . . . . ?
C31_14 Si30_14 C33_14 C36_14 -65(2) . . . . ?
O29_14 Si30_14 C33_14 C34_14 -56(2) . . . . ?
C32_14 Si30_14 C33_14 C34_14 -176(2) . . . . ?
C31_14 Si30_14 C33_14 C34_14 58(3) . . . . ?
O29_14 Si30_14 C33_14 C35_14 64(2) . . . . ?
C32_14 Si30_14 C33_14 C35_14 -56(2) . . . . ?
C31_14 Si30_14 C33_14 C35_14 178(2) . . . . ?
C13_14 C14_14 C37_14 O38_14 -6(2) . . . . ?
C15_14 C14_14 C37_14 O38_14 176.5(16) . . . . ?
C13_14 C14_14 C37_14 C39_14 172.0(14) . . . . ?
C15_14 C14_14 C37_14 C39_14 -5(2) . . . . ?
Ba2 O1_15 C2_15 N3_15 42.6(15) . . . . ?
Ba2 O1_15 C2_15 C7_15 -141.3(10) . . . . ?
O1_15 C2_15 N3_15 C4_15 178.5(10) . . . . ?
C7_15 C2_15 N3_15 C4_15 1.9(16) . . . . ?
C2_15 N3_15 C4_15 N5_15 -4.3(17) . . . . ?
C2_15 N3_15 C4_15 N11_15 175.7(10) . . . . ?
N11_15 C4_15 N5_15 C6_15 -176.4(10) . . . . ?
N3_15 C4_15 N5_15 C6_15 3.7(14) . . . . ?
C4_15 N5_15 C6_15 C7_15 -1.4(17) . . . . ?
C4_15 N5_15 C6_15 N10_15 177.2(11) . . . . ?
N10_15 C6_15 C7_15 N8_15 0.1(14) . . . . ?
N5_15 C6_15 C7_15 N8_15 178.9(11) . . . . ?
N10_15 C6_15 C7_15 C2_15 -179.3(10) . . . . ?
N5_15 C6_15 C7_15 C2_15 -0.5(19) . . . . ?
O1_15 C2_15 C7_15 C6_15 -176.0(12) . . . . ?
N3_15 C2_15 C7_15 C6_15 0.3(16) . . . . ?
O1_15 C2_15 C7_15 N8_15 5(2) . . . . ?
N3_15 C2_15 C7_15 N8_15 -179.0(11) . . . . ?
C6_15 C7_15 N8_15 C9_15 -0.2(13) . . . . ?
C2_15 C7_15 N8_15 C9_15 179.1(12) . . . . ?
C7_15 N8_15 C9_15 N10_15 0.3(13) . . . . ?
C7_15 N8_15 C9_15 C12_15 -174.9(11) . . . . ?
C7_15 C6_15 N10_15 C9_15 0.1(13) . . . . ?
N5_15 C6_15 N10_15 C9_15 -178.8(11) . . . . ?
C7_15 C6_15 N10_15 C18_15 176.7(11) . . . . ?
N5_15 C6_15 N10_15 C18_15 -2.2(18) . . . . ?
N8_15 C9_15 N10_15 C6_15 -0.2(13) . . . . ?
C12_15 C9_15 N10_15 C6_15 174.8(11) . . . . ?
N8_15 C9_15 N10_15 C18_15 -177.0(10) . . . . ?
C12_15 C9_15 N10_15 C18_15 -2.0(18) . . . . ?
N8_15 C9_15 C12_15 C13_15 46.2(17) . . . . ?
N10_15 C9_15 C12_15 C13_15 -128.3(13) . . . . ?
N8_15 C9_15 C12_15 C17_15 -133.2(14) . . . . ?
N10_15 C9_15 C12_15 C17_15 52.3(18) . . . . ?
C17_15 C12_15 C13_15 C14_15 -2.7(16) . . . . ?
C9_15 C12_15 C13_15 C14_15 177.9(13) . . . . ?
C12_15 C13_15 C14_15 C15_15 2.7(18) . . . . ?
C12_15 C13_15 C14_15 C37_15 -171.3(15) . . . . ?
C13_15 C14_15 C15_15 C16_15 -2(3) . . . . ?
C37_15 C14_15 C15_15 C16_15 172.2(19) . . . . ?
C14_15 C15_15 C16_15 C17_15 0(3) . . . . ?
C15_15 C16_15 C17_15 C12_15 0(3) . . . . ?
C13_15 C12_15 C17_15 C16_15 1(2) . . . . ?
C9_15 C12_15 C17_15 C16_15 -179.2(15) . . . . ?
C6_15 N10_15 C18_15 O19_15 92.4(15) . . . . ?
C9_15 N10_15 C18_15 O19_15 -91.6(15) . . . . ?
C6_15 N10_15 C18_15 C22_15 -30.9(16) . . . . ?
C9_15 N10_15 C18_15 C22_15 145.1(11) . . . . ?
N10_15 C18_15 O19_15 C20_15 -106.7(13) . . . . ?
C22_15 C18_15 O19_15 C20_15 20.1(15) . . . . ?
C18_15 O19_15 C20_15 C28_15 107.8(14) . . . . ?
C18_15 O19_15 C20_15 C21_15 -15.2(15) . . . . ?
O19_15 C20_15 C21_15 O25_15 -109.2(13) . . . . ?
C28_15 C20_15 C21_15 O25_15 127.4(14) . . . . ?
O19_15 C20_15 C21_15 C22_15 4.2(15) . . . . ?
C28_15 C20_15 C21_15 C22_15 -119.2(13) . . . . ?
O25_15 C21_15 C22_15 O23_15 8.7(16) . . . . ?
C20_15 C21_15 C22_15 O23_15 -112.9(12) . . . . ?
O25_15 C21_15 C22_15 C18_15 128.7(12) . . . . ?
C20_15 C21_15 C22_15 C18_15 7.1(14) . . . . ?
O19_15 C18_15 C22_15 O23_15 99.1(13) . . . . ?
N10_15 C18_15 C22_15 O23_15 -136.2(11) . . . . ?
O19_15 C18_15 C22_15 C21_15 -16.5(14) . . . . ?
N10_15 C18_15 C22_15 C21_15 108.2(12) . . . . ?
C21_15 C22_15 O23_15 C24_15 10.1(16) . . . . ?
C18_15 C22_15 O23_15 C24_15 -104.2(12) . . . . ?
C22_15 O23_15 C24_15 O25_15 -24.9(16) . . . . ?
C22_15 O23_15 C24_15 C26_15 91.9(16) . . . . ?
C22_15 O23_15 C24_15 C27_15 -140.5(14) . . . . ?
C22_15 C21_15 O25_15 C24_15 -24.4(16) . . . . ?
C20_15 C21_15 O25_15 C24_15 90.0(14) . . . . ?
O23_15 C24_15 O25_15 C21_15 30.8(16) . . . . ?
C26_15 C24_15 O25_15 C21_15 -87.9(16) . . . . ?
C27_15 C24_15 O25_15 C21_15 145.3(14) . . . . ?
O19_15 C20_15 C28_15 O29_15 64.3(16) . . . . ?
C21_15 C20_15 C28_15 O29_15 -174.5(12) . . . . ?
C20_15 C28_15 O29_15 Si30_15 -136.2(15) . . . . ?
C28_15 O29_15 Si30_15 C32_15 -78(2) . . . . ?
C28_15 O29_15 Si30_15 C33_15 154.7(18) . . . . ?
C28_15 O29_15 Si30_15 C31_15 43(2) . . . . ?
O29_15 Si30_15 C33_15 C35_15 67(2) . . . . ?
C32_15 Si30_15 C33_15 C35_15 -60(2) . . . . ?
C31_15 Si30_15 C33_15 C35_15 179.9(18) . . . . ?
O29_15 Si30_15 C33_15 C36_15 -178.7(18) . . . . ?
C32_15 Si30_15 C33_15 C36_15 54(2) . . . . ?
C31_15 Si30_15 C33_15 C36_15 -66(2) . . . . ?
O29_15 Si30_15 C33_15 C34_15 -53(2) . . . . ?
C32_15 Si30_15 C33_15 C34_15 180(2) . . . . ?
C31_15 Si30_15 C33_15 C34_15 60(2) . . . . ?
C13_15 C14_15 C37_15 O38_15 -6(2) . . . . ?
C15_15 C14_15 C37_15 O38_15 -179.2(19) . . . . ?
C13_15 C14_15 C37_15 C39_15 173.2(17) . . . . ?
C15_15 C14_15 C37_15 C39_15 0(3) . . . . ?
Ba2 O1_16 C2_16 N3_16 33.9(19) . . . . ?
Ba2 O1_16 C2_16 C7_16 -148.4(11) . . . . ?
O1_16 C2_16 N3_16 C4_16 179.6(12) . . . . ?
C7_16 C2_16 N3_16 C4_16 1.5(18) . . . . ?
C2_16 N3_16 C4_16 N5_16 -5(2) . . . . ?
C2_16 N3_16 C4_16 N11_16 178.7(12) . . . . ?
N3_16 C4_16 N5_16 C6_16 4(2) . . . . ?
N11_16 C4_16 N5_16 C6_16 180.0(12) . . . . ?
C4_16 N5_16 C6_16 C7_16 0(2) . . . . ?
C4_16 N5_16 C6_16 N10_16 179.1(13) . . . . ?
N10_16 C6_16 C7_16 C2_16 177.7(12) . . . . ?
N5_16 C6_16 C7_16 C2_16 -3(2) . . . . ?
N10_16 C6_16 C7_16 N8_16 -1.0(15) . . . . ?
N5_16 C6_16 C7_16 N8_16 177.9(13) . . . . ?
O1_16 C2_16 C7_16 C6_16 -175.7(13) . . . . ?
N3_16 C2_16 C7_16 C6_16 2.2(18) . . . . ?
O1_16 C2_16 C7_16 N8_16 3(2) . . . . ?
N3_16 C2_16 C7_16 N8_16 -179.4(13) . . . . ?
C6_16 C7_16 N8_16 C9_16 2.2(15) . . . . ?
C2_16 C7_16 N8_16 C9_16 -176.4(15) . . . . ?
C7_16 N8_16 C9_16 N10_16 -2.5(16) . . . . ?
C7_16 N8_16 C9_16 C12_16 -174.7(13) . . . . ?
C7_16 C6_16 N10_16 C9_16 -0.4(15) . . . . ?
N5_16 C6_16 N10_16 C9_16 -179.4(14) . . . . ?
C7_16 C6_16 N10_16 C18_16 -178.5(13) . . . . ?
N5_16 C6_16 N10_16 C18_16 3(2) . . . . ?
N8_16 C9_16 N10_16 C6_16 1.9(16) . . . . ?
C12_16 C9_16 N10_16 C6_16 173.7(14) . . . . ?
N8_16 C9_16 N10_16 C18_16 -179.9(13) . . . . ?
C12_16 C9_16 N10_16 C18_16 -8(2) . . . . ?
N8_16 C9_16 C12_16 C17_16 -128.1(18) . . . . ?
N10_16 C9_16 C12_16 C17_16 61(2) . . . . ?
N8_16 C9_16 C12_16 C13_16 53(2) . . . . ?
N10_16 C9_16 C12_16 C13_16 -117.8(16) . . . . ?
C17_16 C12_16 C13_16 C14_16 0(2) . . . . ?
C9_16 C12_16 C13_16 C14_16 179.0(16) . . . . ?
C12_16 C13_16 C14_16 C15_16 5(2) . . . . ?
C12_16 C13_16 C14_16 C37_16 -175.8(19) . . . . ?
C13_16 C14_16 C15_16 C16_16 -5(4) . . . . ?
C37_16 C14_16 C15_16 C16_16 176(2) . . . . ?
C14_16 C15_16 C16_16 C17_16 0(4) . . . . ?
C13_16 C12_16 C17_16 C16_16 -5(3) . . . . ?
C9_16 C12_16 C17_16 C16_16 176(2) . . . . ?
C15_16 C16_16 C17_16 C12_16 5(4) . . . . ?
C6_16 N10_16 C18_16 O19_16 72.3(17) . . . . ?
C9_16 N10_16 C18_16 O19_16 -105.5(16) . . . . ?
C6_16 N10_16 C18_16 C22_16 -46.9(19) . . . . ?
C9_16 N10_16 C18_16 C22_16 135.3(14) . . . . ?
N10_16 C18_16 O19_16 C20_16 -131.8(14) . . . . ?
C22_16 C18_16 O19_16 C20_16 -8.3(16) . . . . ?
C18_16 O19_16 C20_16 C28_16 129.1(19) . . . . ?
C18_16 O19_16 C20_16 C21_16 20.1(19) . . . . ?
O19_16 C20_16 C21_16 O25_16 -137.3(15) . . . . ?
C28_16 C20_16 C21_16 O25_16 103(2) . . . . ?
O19_16 C20_16 C21_16 C22_16 -22.7(18) . . . . ?
C28_16 C20_16 C21_16 C22_16 -142(2) . . . . ?
O25_16 C21_16 C22_16 O23_16 21.0(16) . . . . ?
C20_16 C21_16 C22_16 O23_16 -93.5(14) . . . . ?
O25_16 C21_16 C22_16 C18_16 132.0(14) . . . . ?
C20_16 C21_16 C22_16 C18_16 17.5(16) . . . . ?
O19_16 C18_16 C22_16 O23_16 99.0(14) . . . . ?
N10_16 C18_16 C22_16 O23_16 -140.5(13) . . . . ?
O19_16 C18_16 C22_16 C21_16 -6.6(15) . . . . ?
N10_16 C18_16 C22_16 C21_16 113.9(14) . . . . ?
C21_16 C22_16 O23_16 C24_16 -33.2(15) . . . . ?
C18_16 C22_16 O23_16 C24_16 -146.2(13) . . . . ?
C22_16 O23_16 C24_16 O25_16 33.4(16) . . . . ?
C22_16 O23_16 C24_16 C27_16 -86.9(18) . . . . ?
C22_16 O23_16 C24_16 C26_16 149.0(17) . . . . ?
C22_16 C21_16 O25_16 C24_16 -2.5(19) . . . . ?
C20_16 C21_16 O25_16 C24_16 107.2(16) . . . . ?
O23_16 C24_16 O25_16 C21_16 -17.9(17) . . . . ?
C27_16 C24_16 O25_16 C21_16 100.4(19) . . . . ?
C26_16 C24_16 O25_16 C21_16 -132.6(15) . . . . ?
O19_16 C20_16 C28_16 O29_16 64(3) . . . . ?
C21_16 C20_16 C28_16 O29_16 179(3) . . . . ?
C20_16 C28_16 O29_16 Si30_16 -148(2) . . . . ?
C28_16 O29_16 Si30_16 C33_16 90(4) . . . . ?
C28_16 O29_16 Si30_16 C32_16 -148(3) . . . . ?
C28_16 O29_16 Si30_16 C31_16 -31(4) . . . . ?
O29_16 Si30_16 C33_16 C34_16 -59(3) . . . . ?
C32_16 Si30_16 C33_16 C34_16 179(2) . . . . ?
C31_16 Si30_16 C33_16 C34_16 62(3) . . . . ?
O29_16 Si30_16 C33_16 C36_16 -180(2) . . . . ?
C32_16 Si30_16 C33_16 C36_16 59(3) . . . . ?
C31_16 Si30_16 C33_16 C36_16 -59(3) . . . . ?
O29_16 Si30_16 C33_16 C35_16 59(3) . . . . ?
C32_16 Si30_16 C33_16 C35_16 -62(3) . . . . ?
C31_16 Si30_16 C33_16 C35_16 180(2) . . . . ?
C13_16 C14_16 C37_16 O38_16 -15(3) . . . . ?
C15_16 C14_16 C37_16 O38_16 165(3) . . . . ?
C13_16 C14_16 C37_16 C39_16 159(3) . . . . ?
C15_16 C14_16 C37_16 C39_16 -21(3) . . . . ?
O41_21 C42_21 C43_21 C44_21 174(3) . . . . ?
C47_21 C42_21 C43_21 C44_21 -5(4) . . . . ?
O41_21 C42_21 C43_21 N51_21 0(3) . . . . ?
C47_21 C42_21 C43_21 N51_21 -179(4) . . . . ?
C42_21 C43_21 C44_21 C45_21 9(7) . . . . ?
N51_21 C43_21 C44_21 C45_21 -175(4) . . . . ?
C43_21 C44_21 C45_21 C46_21 -8(9) . . . . ?
C43_21 C44_21 C45_21 N54_21 173(4) . . . . ?
C44_21 C45_21 C46_21 C47_21 4(11) . . . . ?
N54_21 C45_21 C46_21 C47_21 -178(6) . . . . ?
C45_21 C46_21 C47_21 C42_21 1(11) . . . . ?
C45_21 C46_21 C47_21 N48_21 175(5) . . . . ?
O41_21 C42_21 C47_21 C46_21 180(5) . . . . ?
C43_21 C42_21 C47_21 C46_21 -1(7) . . . . ?
O41_21 C42_21 C47_21 N48_21 5(5) . . . . ?
C43_21 C42_21 C47_21 N48_21 -175(3) . . . . ?
C46_21 C47_21 N48_21 O50_21 61(8) . . . . ?
C42_21 C47_21 N48_21 O50_21 -124(6) . . . . ?
C46_21 C47_21 N48_21 O49_21 -119(8) . . . . ?
C42_21 C47_21 N48_21 O49_21 56(7) . . . . ?
C44_21 C43_21 N51_21 O53_21 1(4) . . . . ?
C42_21 C43_21 N51_21 O53_21 176(3) . . . . ?
C44_21 C43_21 N51_21 O52_21 177(5) . . . . ?
C42_21 C43_21 N51_21 O52_21 -8(4) . . . . ?
C44_21 C45_21 N54_21 O56_21 -164(6) . . . . ?
C46_21 C45_21 N54_21 O56_21 18(8) . . . . ?
C44_21 C45_21 N54_21 O55_21 16(7) . . . . ?
C46_21 C45_21 N54_21 O55_21 -162(7) . . . . ?

_refine_diff_density_max         1.021
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.138


# start Validation Reply Form
_vrf_PLAT260_HY_264_1_Ba         
;
PROBLEM: Large Average Ueq of Residue Including     O101#      0.453 Check 
RESPONSE: Disordered picrate anion / acetonitryle
;
_vrf_PLAT602_HY_264_1_Ba         
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Highly disordered content (including anions) of structural 
voids could not be modeled reliably. 
;
# end Validation Reply Form




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HY_93_3_8PHG_Rb
_database_code_depnum_ccdc_archive 'CCDC 1871569'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojtas'
;University of South Florida
United States of America
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C206.75 H280 N42 O42.75 Rb Si8'
_chemical_formula_weight         4347.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0268 0.0229 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb 0.2615 1.1837 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   43.381(9)
_cell_length_b                   43.722(9)
_cell_length_c                   14.181(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26896(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      10.99

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             9222
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.057
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            346504
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.032
_diffrn_reflns_theta_max         13.331
_diffrn_reflns_theta_full        13.331
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             38893
_reflns_number_gt                28903
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 10198 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.157(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         38893
_refine_ls_number_parameters     2783
_refine_ls_number_restraints     6881
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.1474
_refine_ls_wR_factor_ref         0.3615
_refine_ls_wR_factor_gt          0.3511
_refine_ls_goodness_of_fit_ref   2.384
_refine_ls_restrained_S_all      2.284
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 1.78517(3) 1.71320(3) 1.78263(10) 0.0857(4) Uani 1 1 d . U . . .
O1_1 O 1.7588(2) 1.7640(2) 1.6931(8) 0.099(3) Uani 1 1 d D U . . .
C2_1 C 1.7661(3) 1.7916(3) 1.7027(12) 0.102(4) Uani 1 1 d D U . . .
N3_1 N 1.7959(2) 1.8002(3) 1.7101(9) 0.090(3) Uani 1 1 d D U . . .
H3_1 H 1.809672 1.785397 1.710321 0.108 Uiso 1 1 calc R U . . .
C4_1 C 1.8074(3) 1.8299(3) 1.7174(12) 0.099(4) Uani 1 1 d D U . . .
N5_1 N 1.7879(3) 1.8538(3) 1.7224(10) 0.101(3) Uani 1 1 d D U . . .
C6_1 C 1.7574(3) 1.8457(3) 1.7242(12) 0.100(4) Uani 1 1 d D U . . .
C7_1 C 1.7455(3) 1.8166(3) 1.7155(13) 0.100(4) Uani 1 1 d D U . . .
N8_1 N 1.7135(2) 1.8168(2) 1.7162(9) 0.094(3) Uani 1 1 d D U . . .
C9_1 C 1.7066(3) 1.8460(3) 1.7218(11) 0.093(3) Uani 1 1 d D U . . .
N10_1 N 1.7327(3) 1.8645(2) 1.7285(10) 0.101(3) Uani 1 1 d D U . . .
N11_1 N 1.8376(3) 1.8342(3) 1.7234(11) 0.112(4) Uani 1 1 d D U . . .
H11A_1 H 1.845012 1.852831 1.730628 0.134 Uiso 1 1 calc R U . . .
H11B_1 H 1.850267 1.818532 1.720089 0.134 Uiso 1 1 calc R U . . .
C12_1 C 1.6743(3) 1.8564(3) 1.7212(10) 0.098(3) Uani 1 1 d D U . . .
C13_1 C 1.6525(3) 1.8402(3) 1.7704(11) 0.108(4) Uani 1 1 d D U . . .
H13_1 H 1.658734 1.823098 1.807046 0.130 Uiso 1 1 calc R U . . .
C14_1 C 1.6209(4) 1.8483(4) 1.7678(15) 0.144(7) Uani 1 1 d D U . . .
H14_1 H 1.605929 1.837191 1.802834 0.173 Uiso 1 1 calc R U . . .
C15_1 C 1.6125(4) 1.8736(4) 1.7107(16) 0.137(6) Uani 1 1 d D U . . .
H15_1 H 1.591381 1.879353 1.706114 0.164 Uiso 1 1 calc R U . . .
C16_1 C 1.6340(4) 1.8898(4) 1.6626(15) 0.129(6) Uani 1 1 d D U . . .
H16_1 H 1.628038 1.906872 1.625298 0.155 Uiso 1 1 calc R U . . .
C17_1 C 1.6650(4) 1.8815(4) 1.6677(13) 0.122(5) Uani 1 1 d D U . . .
H17_1 H 1.680010 1.893057 1.634401 0.147 Uiso 1 1 calc R U . . .
C18_1 C 1.7327(4) 1.8982(3) 1.7403(10) 0.107(4) Uani 1 1 d D U . . .
H18_1 H 1.712254 1.904247 1.766814 0.128 Uiso 1 1 calc R U . . .
O19_1 O 1.7355(3) 1.9119(3) 1.6513(8) 0.119(3) Uani 1 1 d D U . . .
C20_1 C 1.7621(4) 1.9309(4) 1.6463(11) 0.117(4) Uani 1 1 d D U . . .
H20_1 H 1.755726 1.951983 1.627018 0.141 Uiso 1 1 calc R U . . .
C21_1 C 1.7771(4) 1.9322(3) 1.7448(11) 0.120(4) Uani 1 1 d D U . . .
H21_1 H 1.798883 1.924849 1.742069 0.144 Uiso 1 1 calc R U . . .
C22_1 C 1.7574(4) 1.9107(3) 1.8053(10) 0.105(3) Uani 1 1 d D U . . .
H22_1 H 1.770329 1.893579 1.830095 0.125 Uiso 1 1 calc R U . . .
O23_1 O 1.7465(3) 1.9287(3) 1.8803(8) 0.117(3) Uani 1 1 d D U . . .
C24_1 C 1.7505(4) 1.9608(4) 1.8523(12) 0.127(4) Uani 1 1 d D U . . .
O25_1 O 1.7756(4) 1.9605(3) 1.7876(10) 0.143(4) Uani 1 1 d D U . . .
C26_1 C 1.7207(6) 1.9721(5) 1.808(2) 0.170(9) Uani 1 1 d D U . . .
H26A_1 H 1.704255 1.971841 1.855080 0.255 Uiso 1 1 calc R U . . .
H26B_1 H 1.723637 1.993006 1.784641 0.255 Uiso 1 1 calc R U . . .
H26C_1 H 1.715128 1.958700 1.755139 0.255 Uiso 1 1 calc R U . . .
C27_1 C 1.7607(6) 1.9791(5) 1.9366(15) 0.147(7) Uani 1 1 d D U . . .
H27A_1 H 1.743962 1.979770 1.982938 0.220 Uiso 1 1 calc R U . . .
H27B_1 H 1.778847 1.969399 1.964929 0.220 Uiso 1 1 calc R U . . .
H27C_1 H 1.765893 1.999897 1.916727 0.220 Uiso 1 1 calc R U . . .
C28_1 C 1.7839(5) 1.9180(4) 1.5733(15) 0.135(5) Uani 1 1 d D U . . .
H28A_1 H 1.792083 1.898095 1.595171 0.162 Uiso 1 1 calc R U . . .
H28B_1 H 1.772709 1.914593 1.513313 0.162 Uiso 1 1 calc R U . . .
O29_1 O 1.8088(4) 1.9391(3) 1.5585(12) 0.160(5) Uani 1 1 d D U . . .
Si30_1 Si 1.8385(2) 1.9385(2) 1.4832(9) 0.206(4) Uani 1 1 d D U . . .
C31_1 C 1.8479(9) 1.9787(6) 1.446(4) 0.267(17) Uani 1 1 d D U . . .
H31A_1 H 1.865245 1.978441 1.402385 0.401 Uiso 1 1 calc R U . . .
H31B_1 H 1.829856 1.987830 1.415699 0.401 Uiso 1 1 calc R U . . .
H31C_1 H 1.853353 1.990764 1.502228 0.401 Uiso 1 1 calc R U . . .
C32_1 C 1.8310(9) 1.9165(8) 1.3758(19) 0.238(13) Uani 1 1 d D U . . .
H32A_1 H 1.849199 1.917042 1.334974 0.357 Uiso 1 1 calc R U . . .
H32B_1 H 1.826336 1.895207 1.392523 0.357 Uiso 1 1 calc R U . . .
H32C_1 H 1.813351 1.925346 1.342295 0.357 Uiso 1 1 calc R U . . .
C33_1 C 1.8711(5) 1.9250(6) 1.5539(19) 0.206(8) Uani 1 1 d D U . . .
C34_1 C 1.8822(11) 1.9496(10) 1.625(3) 0.290(18) Uani 1 1 d D U . . .
H34A_1 H 1.886679 1.968645 1.591418 0.434 Uiso 1 1 calc R U . . .
H34B_1 H 1.866033 1.953253 1.672006 0.434 Uiso 1 1 calc R U . . .
H34C_1 H 1.900912 1.942387 1.656883 0.434 Uiso 1 1 calc R U . . .
C35_1 C 1.8984(8) 1.9191(9) 1.485(3) 0.255(16) Uani 1 1 d D U . . .
H35A_1 H 1.903963 1.938294 1.453276 0.382 Uiso 1 1 calc R U . . .
H35B_1 H 1.916203 1.911443 1.520208 0.382 Uiso 1 1 calc R U . . .
H35C_1 H 1.892239 1.903965 1.437566 0.382 Uiso 1 1 calc R U . . .
C36_1 C 1.8637(7) 1.8947(7) 1.600(3) 0.215(13) Uani 1 1 d D U . . .
H36A_1 H 1.856840 1.880126 1.551979 0.323 Uiso 1 1 calc R U . . .
H36B_1 H 1.882139 1.886781 1.631508 0.323 Uiso 1 1 calc R U . . .
H36C_1 H 1.847261 1.897646 1.646631 0.323 Uiso 1 1 calc R U . . .
O1_2 O 1.74170(19) 1.6906(2) 1.6518(7) 0.092(2) Uani 1 1 d D U . . .
C2_2 C 1.7142(3) 1.6988(3) 1.6366(10) 0.084(3) Uani 1 1 d D U . . .
N3_2 N 1.7062(2) 1.7286(2) 1.6476(7) 0.077(3) Uani 1 1 d D U . . .
H3_2 H 1.720489 1.741536 1.666304 0.092 Uiso 1 1 calc R U . . .
C4_2 C 1.6771(3) 1.7399(3) 1.6314(9) 0.077(3) Uani 1 1 d D U . . .
N5_2 N 1.6540(2) 1.7237(2) 1.6008(7) 0.078(2) Uani 1 1 d D U . . .
C6_2 C 1.6619(3) 1.6938(3) 1.5922(8) 0.075(3) Uani 1 1 d D U . . .
C7_2 C 1.6899(2) 1.6805(3) 1.6082(8) 0.074(3) Uani 1 1 d D U . . .
N8_2 N 1.6893(2) 1.6490(3) 1.5892(9) 0.090(3) Uani 1 1 d D U . . .
C9_2 C 1.6605(3) 1.6445(3) 1.5649(11) 0.087(3) Uani 1 1 d D U . . .
N10_2 N 1.6424(2) 1.6708(3) 1.5634(8) 0.083(3) Uani 1 1 d D U . . .
N11_2 N 1.6727(3) 1.7699(3) 1.6444(8) 0.083(3) Uani 1 1 d D U . . .
H11A_2 H 1.654521 1.778008 1.632374 0.100 Uiso 1 1 calc R U . . .
H11B_2 H 1.687824 1.781437 1.664957 0.100 Uiso 1 1 calc R U . . .
C12_2 C 1.6486(3) 1.6139(3) 1.5362(13) 0.113(4) Uani 1 1 d D U . . .
C13_2 C 1.6572(4) 1.5901(4) 1.5903(15) 0.143(6) Uani 1 1 d D U . . .
H13_2 H 1.670179 1.593834 1.642995 0.172 Uiso 1 1 calc R U . . .
C14_2 C 1.6478(4) 1.5599(4) 1.572(2) 0.177(8) Uani 1 1 d D U . . .
H14_2 H 1.654000 1.543190 1.610482 0.213 Uiso 1 1 calc R U . . .
C15_2 C 1.6290(6) 1.5563(5) 1.495(2) 0.194(10) Uani 1 1 d D U . . .
H15_2 H 1.622528 1.536268 1.478296 0.232 Uiso 1 1 calc R U . . .
C16_2 C 1.6191(6) 1.5808(5) 1.438(2) 0.186(9) Uani 1 1 d D U . . .
H16_2 H 1.605561 1.577208 1.386725 0.223 Uiso 1 1 calc R U . . .
C17_2 C 1.6291(4) 1.6105(4) 1.4587(15) 0.149(6) Uani 1 1 d D U . . .
H17_2 H 1.622947 1.627481 1.421567 0.179 Uiso 1 1 calc R U . . .
C18_2 C 1.6092(2) 1.6716(3) 1.5468(8) 0.082(3) Uani 1 1 d D U . . .
H18_2 H 1.600232 1.651095 1.562014 0.098 Uiso 1 1 calc R U . . .
O19_2 O 1.6033(2) 1.6785(2) 1.4487(6) 0.093(2) Uani 1 1 d D U . . .
C20_2 C 1.5919(3) 1.7096(3) 1.4373(8) 0.093(3) Uani 1 1 d D U . . .
H20_2 H 1.573675 1.709363 1.394290 0.112 Uiso 1 1 calc R U . . .
C21_2 C 1.5818(3) 1.7204(4) 1.5331(8) 0.090(3) Uani 1 1 d D U . . .
H21_2 H 1.592203 1.740232 1.548398 0.108 Uiso 1 1 calc R U . . .
C22_2 C 1.5919(3) 1.6961(3) 1.6028(8) 0.082(3) Uani 1 1 d D U . . .
H22_2 H 1.605482 1.705135 1.652405 0.098 Uiso 1 1 calc R U . . .
O23_2 O 1.5639(2) 1.6845(3) 1.6440(9) 0.125(4) Uani 1 1 d D U . . .
C24_2 C 1.5388(3) 1.6970(4) 1.5923(14) 0.129(5) Uani 1 1 d D U . . .
O25_2 O 1.5495(2) 1.7236(3) 1.5442(8) 0.109(3) Uani 1 1 d D U . . .
C26_2 C 1.5273(8) 1.6753(7) 1.517(2) 0.219(12) Uani 1 1 d D U . . .
H26A_2 H 1.510041 1.684726 1.483161 0.328 Uiso 1 1 calc R U . . .
H26B_2 H 1.543973 1.670770 1.472685 0.328 Uiso 1 1 calc R U . . .
H26C_2 H 1.520287 1.656232 1.546690 0.328 Uiso 1 1 calc R U . . .
C27_2 C 1.5177(5) 1.7084(7) 1.6686(18) 0.197(12) Uani 1 1 d D U . . .
H27A_2 H 1.499376 1.717615 1.640091 0.296 Uiso 1 1 calc R U . . .
H27B_2 H 1.511565 1.691273 1.709006 0.296 Uiso 1 1 calc R U . . .
H27C_2 H 1.528515 1.723774 1.706640 0.296 Uiso 1 1 calc R U . . .
C28_2 C 1.6173(4) 1.7294(4) 1.3927(9) 0.102(4) Uani 1 1 d D U . . .
H28A_2 H 1.609826 1.750644 1.385782 0.122 Uiso 1 1 calc R U . . .
H28B_2 H 1.635596 1.729592 1.434315 0.122 Uiso 1 1 calc R U . . .
O29_2 O 1.6254(2) 1.7177(3) 1.3044(6) 0.105(3) Uani 1 1 d D U . . .
Si30_2 Si 1.65965(12) 1.71811(18) 1.2605(3) 0.135(2) Uani 1 1 d D U . . .
C31_2 C 1.6879(3) 1.7078(5) 1.3562(11) 0.136(7) Uani 1 1 d D U . . .
H31A_2 H 1.708828 1.707998 1.330511 0.204 Uiso 1 1 calc R U . . .
H31B_2 H 1.686362 1.722793 1.407527 0.204 Uiso 1 1 calc DR U . . .
H31C_2 H 1.683081 1.687404 1.380515 0.204 Uiso 1 1 calc R U . . .
C32_2 C 1.6688(6) 1.7562(6) 1.206(2) 0.185(9) Uani 1 1 d D U . . .
H32A_2 H 1.689709 1.755710 1.179707 0.278 Uiso 1 1 calc R U . . .
H32B_2 H 1.654019 1.760430 1.155131 0.278 Uiso 1 1 calc R U . . .
H32C_2 H 1.667403 1.772200 1.253836 0.278 Uiso 1 1 calc DR U . . .
C33_2 C 1.6595(4) 1.6888(5) 1.1633(10) 0.158(6) Uani 1 1 d D U . . .
C34_2 C 1.6338(4) 1.6971(6) 1.0945(11) 0.142(8) Uani 1 1 d D U . . .
H34A_2 H 1.614339 1.699261 1.129052 0.213 Uiso 1 1 calc R U . . .
H34B_2 H 1.638765 1.716521 1.063320 0.213 Uiso 1 1 calc R U . . .
H34C_2 H 1.631756 1.680973 1.047092 0.213 Uiso 1 1 calc R U . . .
C35_2 C 1.6501(10) 1.6577(6) 1.214(2) 0.231(13) Uani 1 1 d D U . . .
H35A_2 H 1.631075 1.660736 1.249483 0.346 Uiso 1 1 calc R U . . .
H35B_2 H 1.646869 1.641838 1.165778 0.346 Uiso 1 1 calc R U . . .
H35C_2 H 1.666655 1.651334 1.256414 0.346 Uiso 1 1 calc R U . . .
C36_2 C 1.6881(5) 1.6860(10) 1.1079(15) 0.223(14) Uani 1 1 d D U . . .
H36A_2 H 1.705193 1.680627 1.149883 0.335 Uiso 1 1 calc R U . . .
H36B_2 H 1.685510 1.669903 1.060347 0.335 Uiso 1 1 calc R U . . .
H36C_2 H 1.692518 1.705452 1.076575 0.335 Uiso 1 1 calc R U . . .
O1_3 O 1.8176(2) 1.6734(2) 1.6682(7) 0.094(2) Uani 1 1 d D U . . .
C2_3 C 1.8103(3) 1.6476(3) 1.6335(11) 0.090(3) Uani 1 1 d D U . . .
N3_3 N 1.7807(2) 1.6398(3) 1.6159(8) 0.088(3) Uani 1 1 d D U . . .
H3_3 H 1.766302 1.653322 1.628627 0.105 Uiso 1 1 calc R U . . .
C4_3 C 1.7716(3) 1.6122(3) 1.5797(12) 0.100(4) Uani 1 1 d D U . . .
N5_3 N 1.7909(3) 1.5898(3) 1.5584(10) 0.103(4) Uani 1 1 d D U . . .
C6_3 C 1.8203(3) 1.5973(3) 1.5768(11) 0.092(4) Uani 1 1 d D U . . .
C7_3 C 1.8320(3) 1.6233(3) 1.6174(11) 0.097(4) Uani 1 1 d D U . . .
N8_3 N 1.8641(2) 1.6222(3) 1.6292(10) 0.101(3) Uani 1 1 d D U . . .
C9_3 C 1.8718(3) 1.5953(4) 1.5982(15) 0.115(5) Uani 1 1 d D U . . .
N10_3 N 1.8462(3) 1.5785(3) 1.5640(11) 0.112(4) Uani 1 1 d D U . . .
N11_3 N 1.7410(3) 1.6087(3) 1.5639(11) 0.115(5) Uani 1 1 d D U . . .
H11A_3 H 1.734007 1.591532 1.539615 0.139 Uiso 1 1 calc R U . . .
H11B_3 H 1.728130 1.623566 1.578019 0.139 Uiso 1 1 calc R U . . .
C12_3 C 1.9045(4) 1.5854(4) 1.5974(15) 0.148(7) Uani 1 1 d D U . . .
C13_3 C 1.9212(4) 1.5914(4) 1.6749(15) 0.150(7) Uani 1 1 d D U . . .
H13_3 H 1.911997 1.601733 1.726754 0.180 Uiso 1 1 calc R U . . .
C14_3 C 1.9519(4) 1.5825(6) 1.6795(19) 0.191(10) Uani 1 1 d D U . . .
H14_3 H 1.964252 1.587656 1.732646 0.229 Uiso 1 1 calc R U . . .
C15_3 C 1.9640(5) 1.5664(7) 1.606(2) 0.205(11) Uani 1 1 d D U . . .
H15_3 H 1.983896 1.557535 1.612947 0.247 Uiso 1 1 calc R U . . .
C16_3 C 1.9484(4) 1.5623(7) 1.522(2) 0.200(11) Uani 1 1 d D U . . .
H16_3 H 1.958192 1.554525 1.467371 0.240 Uiso 1 1 calc R U . . .
C17_3 C 1.9162(4) 1.5707(6) 1.5227(16) 0.154(7) Uani 1 1 d D U . . .
H17_3 H 1.903461 1.565865 1.470397 0.185 Uiso 1 1 calc R U . . .
C18_3 C 1.8466(4) 1.5472(4) 1.5287(13) 0.133(5) Uani 1 1 d D U . . .
H18_3 H 1.864333 1.536147 1.557877 0.159 Uiso 1 1 calc R U . . .
O19_3 O 1.8506(3) 1.5475(4) 1.4305(11) 0.162(5) Uani 1 1 d D U . . .
C20_3 C 1.8221(5) 1.5422(5) 1.3806(14) 0.158(5) Uani 1 1 d D U . . .
H20_3 H 1.825855 1.527830 1.327022 0.189 Uiso 1 1 calc R U . . .
C21_3 C 1.8003(5) 1.5275(4) 1.4515(14) 0.149(5) Uani 1 1 d D U . . .
H21_3 H 1.780211 1.538674 1.454743 0.179 Uiso 1 1 calc R U . . .
C22_3 C 1.8172(4) 1.5286(3) 1.5457(13) 0.131(4) Uani 1 1 d D U . . .
H22_3 H 1.804152 1.537846 1.596321 0.157 Uiso 1 1 calc R U . . .
O23_3 O 1.8247(4) 1.4972(3) 1.5659(13) 0.173(6) Uani 1 1 d D U . . .
C24_3 C 1.8109(6) 1.4785(4) 1.4996(17) 0.180(7) Uani 1 1 d D U . . .
O25_3 O 1.7959(4) 1.4966(3) 1.4318(13) 0.174(6) Uani 1 1 d D U . . .
C26_3 C 1.7948(9) 1.4521(7) 1.545(3) 0.247(13) Uani 1 1 d D U . . .
H26A_3 H 1.785263 1.439303 1.496520 0.371 Uiso 1 1 calc R U . . .
H26B_3 H 1.809763 1.439938 1.580871 0.371 Uiso 1 1 calc R U . . .
H26C_3 H 1.778835 1.459754 1.588026 0.371 Uiso 1 1 calc R U . . .
C27_3 C 1.8381(8) 1.4626(7) 1.445(3) 0.258(16) Uani 1 1 d D U . . .
H27A_3 H 1.829653 1.448990 1.396677 0.388 Uiso 1 1 calc R U . . .
H27B_3 H 1.850963 1.478268 1.415024 0.388 Uiso 1 1 calc R U . . .
H27C_3 H 1.850579 1.450758 1.489457 0.388 Uiso 1 1 calc R U . . .
C28_3 C 1.8154(8) 1.5741(6) 1.342(2) 0.215(10) Uani 1 1 d D U . . .
H28A_3 H 1.806252 1.586992 1.392102 0.258 Uiso 1 1 calc R U . . .
H28B_3 H 1.834714 1.583810 1.320389 0.258 Uiso 1 1 calc R U . . .
Si30_3 Si 1.7823(3) 1.6009(3) 1.2027(9) 0.232(4) Uani 1 1 d D U . . .
O29_3 O 1.7946(7) 1.5712(5) 1.2663(15) 0.240(9) Uani 1 1 d D U . . .
C31_3 C 1.7665(8) 1.6303(7) 1.289(2) 0.208(11) Uani 1 1 d D U . . .
H31A_3 H 1.759037 1.648204 1.254473 0.312 Uiso 1 1 calc R U . . .
H31B_3 H 1.749537 1.621272 1.325153 0.312 Uiso 1 1 calc R U . . .
H31C_3 H 1.782945 1.636605 1.332626 0.312 Uiso 1 1 calc R U . . .
C32_3 C 1.8151(8) 1.6195(11) 1.136(2) 0.257(15) Uani 1 1 d D U . . .
H32A_3 H 1.807197 1.636824 1.099340 0.386 Uiso 1 1 calc R U . . .
H32B_3 H 1.830665 1.626778 1.180717 0.386 Uiso 1 1 calc R U . . .
H32C_3 H 1.824427 1.604522 1.093178 0.386 Uiso 1 1 calc R U . . .
C33_3 C 1.7539(6) 1.5845(6) 1.1214(15) 0.202(8) Uani 1 1 d D U . . .
C34_3 C 1.7291(9) 1.5654(10) 1.171(3) 0.252(15) Uani 1 1 d D U . . .
H34A_3 H 1.738856 1.548690 1.205691 0.378 Uiso 1 1 calc R U . . .
H34B_3 H 1.717563 1.578443 1.214506 0.378 Uiso 1 1 calc R U . . .
H34C_3 H 1.714982 1.556946 1.123509 0.378 Uiso 1 1 calc R U . . .
C35_3 C 1.7721(10) 1.5622(7) 1.058(2) 0.240(15) Uani 1 1 d D U . . .
H35A_3 H 1.779953 1.545243 1.095597 0.359 Uiso 1 1 calc R U . . .
H35B_3 H 1.758399 1.554279 1.008349 0.359 Uiso 1 1 calc R U . . .
H35C_3 H 1.789346 1.573118 1.028338 0.359 Uiso 1 1 calc R U . . .
C36_3 C 1.7414(10) 1.6110(8) 1.065(3) 0.251(15) Uani 1 1 d D U . . .
H36A_3 H 1.758494 1.622109 1.035597 0.377 Uiso 1 1 calc R U . . .
H36B_3 H 1.727482 1.603332 1.016019 0.377 Uiso 1 1 calc R U . . .
H36C_3 H 1.730063 1.624829 1.107016 0.377 Uiso 1 1 calc R U . . .
O1_4 O 1.8335(2) 1.7466(2) 1.6984(7) 0.090(2) Uani 1 1 d D U . . .
C2_4 C 1.8611(3) 1.7401(3) 1.6992(10) 0.086(3) Uani 1 1 d D U . . .
N3_4 N 1.8710(2) 1.7101(3) 1.6894(8) 0.091(3) Uani 1 1 d D U . . .
H3_4 H 1.856608 1.695995 1.684566 0.110 Uiso 1 1 calc R U . . .
C4_4 C 1.9004(3) 1.7004(3) 1.6865(13) 0.107(4) Uani 1 1 d D U . . .
N5_4 N 1.9245(3) 1.7194(3) 1.6933(11) 0.115(4) Uani 1 1 d D U . . .
C6_4 C 1.9161(3) 1.7484(3) 1.7055(10) 0.094(3) Uani 1 1 d D U . . .
C7_4 C 1.8866(3) 1.7600(3) 1.7087(10) 0.093(3) Uani 1 1 d D U . . .
N8_4 N 1.8875(3) 1.7911(3) 1.7217(10) 0.101(3) Uani 1 1 d D U . . .
C9_4 C 1.9166(3) 1.7983(3) 1.7236(13) 0.111(4) Uani 1 1 d D U . . .
N10_4 N 1.9355(3) 1.7730(3) 1.7135(11) 0.111(3) Uani 1 1 d D U . . .
N11_4 N 1.9065(3) 1.6704(3) 1.6748(14) 0.135(6) Uani 1 1 d D U . . .
H11A_4 H 1.925746 1.664029 1.671966 0.162 Uiso 1 1 calc R U . . .
H11B_4 H 1.891294 1.657216 1.670111 0.162 Uiso 1 1 calc R U . . .
C12_4 C 1.9274(4) 1.8309(3) 1.7301(12) 0.123(5) Uani 1 1 d D U . . .
C13_4 C 1.9124(4) 1.8497(4) 1.7914(14) 0.143(6) Uani 1 1 d D U . . .
H13_4 H 1.896431 1.841543 1.830018 0.172 Uiso 1 1 calc R U . . .
C14_4 C 1.9199(5) 1.8804(4) 1.7985(15) 0.145(6) Uani 1 1 d D U . . .
H14_4 H 1.909230 1.893281 1.841429 0.173 Uiso 1 1 calc R U . . .
C15_4 C 1.9431(6) 1.8919(5) 1.7418(18) 0.179(9) Uani 1 1 d D U . . .
H15_4 H 1.948691 1.912863 1.745848 0.215 Uiso 1 1 calc R U . . .
C16_4 C 1.9578(6) 1.8731(5) 1.6805(19) 0.186(9) Uani 1 1 d D U . . .
H16_4 H 1.973568 1.881281 1.641565 0.223 Uiso 1 1 calc R U . . .
C17_4 C 1.9504(6) 1.8415(5) 1.6723(15) 0.170(8) Uani 1 1 d D U . . .
H17_4 H 1.960800 1.828429 1.629153 0.204 Uiso 1 1 calc R U . . .
C18_4 C 1.9694(3) 1.7735(4) 1.7106(12) 0.125(4) Uani 1 1 d D U . . .
H18_4 H 1.976698 1.792184 1.744805 0.150 Uiso 1 1 calc R U . . .
O19_4 O 1.9793(3) 1.7755(4) 1.6165(9) 0.150(4) Uani 1 1 d D U . . .
C20_4 C 1.9952(4) 1.7472(5) 1.5894(11) 0.143(5) Uani 1 1 d D U . . .
H20_4 H 2.014970 1.752614 1.557130 0.172 Uiso 1 1 calc R U . . .
C21_4 C 2.0025(3) 1.7286(6) 1.6784(10) 0.150(6) Uani 1 1 d D U . . .
H21_4 H 1.996277 1.706702 1.672339 0.180 Uiso 1 1 calc R U . . .
C22_4 C 1.9845(3) 1.7453(5) 1.7560(10) 0.127(5) Uani 1 1 d D U . . .
H22_4 H 1.968716 1.731663 1.785417 0.152 Uiso 1 1 calc R U . . .
O23_4 O 2.0067(3) 1.7544(4) 1.8215(7) 0.150(5) Uani 1 1 d D U . . .
C24_4 C 2.0358(4) 1.7389(8) 1.7969(14) 0.225(9) Uani 1 1 d D U . . .
O25_4 O 2.0334(2) 1.7320(7) 1.7018(10) 0.248(10) Uani 1 1 d D U . . .
C26_4 C 2.0643(7) 1.7576(13) 1.816(3) 0.35(2) Uani 1 1 d D U . . .
H26A_4 H 2.065546 1.762194 1.883805 0.525 Uiso 1 1 calc R U . . .
H26B_4 H 2.082634 1.746045 1.797064 0.525 Uiso 1 1 calc R U . . .
H26C_4 H 2.063326 1.776768 1.780505 0.525 Uiso 1 1 calc R U . . .
C27_4 C 2.0371(6) 1.7097(8) 1.856(2) 0.250(12) Uani 1 1 d D U . . .
H27A_4 H 2.038793 1.715005 1.922732 0.375 Uiso 1 1 calc R U . . .
H27B_4 H 2.018330 1.697688 1.845489 0.375 Uiso 1 1 calc R U . . .
H27C_4 H 2.055116 1.697538 1.837047 0.375 Uiso 1 1 calc R U . . .
C28_4 C 1.9740(3) 1.7321(5) 1.5193(11) 0.123(5) Uani 1 1 d D U . . .
H28A_4 H 1.954451 1.725818 1.549923 0.148 Uiso 1 1 calc R U . . .
H28B_4 H 1.969179 1.746102 1.466488 0.148 Uiso 1 1 calc R U . . .
Si30_4 Si 1.9763(3) 1.6831(2) 1.4061(8) 0.210(4) Uani 1 1 d D U . . .
O29_4 O 1.9909(4) 1.7058(4) 1.4865(10) 0.167(5) Uani 1 1 d D U . . .
C31_4 C 1.9390(7) 1.6632(9) 1.444(3) 0.240(13) Uani 1 1 d D U . . .
H31A_4 H 1.931710 1.650022 1.392150 0.359 Uiso 1 1 calc R U . . .
H31B_4 H 1.942862 1.650681 1.499704 0.359 Uiso 1 1 calc R U . . .
H31C_4 H 1.923283 1.678579 1.457870 0.359 Uiso 1 1 calc R U . . .
C32_4 C 1.9632(10) 1.7072(9) 1.300(2) 0.250(15) Uani 1 1 d D U . . .
H32A_4 H 1.954418 1.693700 1.251233 0.375 Uiso 1 1 calc R U . . .
H32B_4 H 1.947482 1.721907 1.319952 0.375 Uiso 1 1 calc R U . . .
H32C_4 H 1.980869 1.718186 1.273339 0.375 Uiso 1 1 calc R U . . .
C33_4 C 2.0060(7) 1.6556(7) 1.372(3) 0.272(13) Uani 1 1 d D U . . .
C34_4 C 2.0168(13) 1.6382(10) 1.459(3) 0.33(2) Uani 1 1 d D U . . .
H34A_4 H 1.999682 1.626234 1.485031 0.498 Uiso 1 1 calc R U . . .
H34B_4 H 2.033701 1.624344 1.441772 0.498 Uiso 1 1 calc R U . . .
H34C_4 H 2.024138 1.652711 1.506814 0.498 Uiso 1 1 calc R U . . .
C35_4 C 2.0320(9) 1.6747(8) 1.329(4) 0.271(18) Uani 1 1 d D U . . .
H35A_4 H 2.024265 1.685513 1.273085 0.406 Uiso 1 1 calc R U . . .
H35B_4 H 2.039411 1.689513 1.375247 0.406 Uiso 1 1 calc R U . . .
H35C_4 H 2.048974 1.661146 1.310206 0.406 Uiso 1 1 calc R U . . .
C36_4 C 1.9952(12) 1.6325(10) 1.297(4) 0.33(2) Uani 1 1 d D U . . .
H36A_4 H 1.988214 1.643529 1.241029 0.490 Uiso 1 1 calc R U . . .
H36B_4 H 2.012402 1.619028 1.280444 0.490 Uiso 1 1 calc R U . . .
H36C_4 H 1.978223 1.620304 1.322723 0.490 Uiso 1 1 calc R U . . .
O1_5 O 1.78036(17) 1.7615(2) 1.9115(7) 0.081(2) Uani 1 1 d D U . . .
C2_5 C 1.7582(2) 1.7793(3) 1.9272(9) 0.075(3) Uani 1 1 d D U . . .
N3_5 N 1.72814(18) 1.7689(3) 1.9225(8) 0.077(3) Uani 1 1 d D U . . .
H3_5 H 1.725295 1.749795 1.905394 0.093 Uiso 1 1 calc R U . . .
C4_5 C 1.7025(2) 1.7858(3) 1.9422(9) 0.079(3) Uani 1 1 d D U . . .
N5_5 N 1.7036(2) 1.8149(2) 1.9704(7) 0.076(3) Uani 1 1 d D U . . .
C6_5 C 1.7332(2) 1.8255(3) 1.9756(9) 0.076(3) Uani 1 1 d D U . . .
C7_5 C 1.7605(2) 1.8097(3) 1.9562(8) 0.072(3) Uani 1 1 d D U . . .
N8_5 N 1.7851(2) 1.8285(2) 1.9659(7) 0.080(2) Uani 1 1 d D U . . .
C9_5 C 1.7737(3) 1.8547(3) 1.9955(10) 0.085(3) Uani 1 1 d D U . . .
N10_5 N 1.7419(2) 1.8550(2) 2.0019(7) 0.080(3) Uani 1 1 d D U . . .
N11_5 N 1.6755(2) 1.7721(3) 1.9331(8) 0.088(3) Uani 1 1 d D U . . .
H11A_5 H 1.658398 1.782147 1.945595 0.106 Uiso 1 1 calc R U . . .
H11B_5 H 1.674622 1.752916 1.914498 0.106 Uiso 1 1 calc R U . . .
C12_5 C 1.7931(3) 1.8813(3) 2.0175(11) 0.097(4) Uani 1 1 d D U . . .
C13_5 C 1.8177(3) 1.8877(3) 1.9582(12) 0.106(4) Uani 1 1 d D U . . .
H13_5 H 1.821078 1.875007 1.904674 0.127 Uiso 1 1 calc R U . . .
C14_5 C 1.8379(4) 1.9122(4) 1.9749(15) 0.141(6) Uani 1 1 d D U . . .
H14_5 H 1.854581 1.916514 1.933701 0.169 Uiso 1 1 calc R U . . .
C15_5 C 1.8322(5) 1.9299(5) 2.0542(17) 0.159(7) Uani 1 1 d D U . . .
H15_5 H 1.845362 1.946820 2.066694 0.190 Uiso 1 1 calc R U . . .
C16_5 C 1.8087(5) 1.9242(4) 2.1149(16) 0.150(7) Uani 1 1 d D U . . .
H16_5 H 1.806035 1.936059 2.170406 0.180 Uiso 1 1 calc R U . . .
C17_5 C 1.7882(4) 1.9001(4) 2.0936(12) 0.119(5) Uani 1 1 d D U . . .
H17_5 H 1.770724 1.896789 2.132596 0.143 Uiso 1 1 calc R U . . .
C18_5 C 1.7219(3) 1.8804(4) 2.0279(10) 0.096(3) Uani 1 1 d D U . . .
H18_5 H 1.732928 1.899912 2.012700 0.115 Uiso 1 1 calc R U . . .
O19_5 O 1.7158(2) 1.8800(3) 2.1245(7) 0.107(3) Uani 1 1 d D U . . .
C20_5 C 1.6844(3) 1.8699(4) 2.1415(11) 0.121(4) Uani 1 1 d D U . . .
H20_5 H 1.674509 1.884367 2.186872 0.145 Uiso 1 1 calc R U . . .
C21_5 C 1.6669(3) 1.8714(4) 2.0482(11) 0.117(4) Uani 1 1 d D U . . .
H21_5 H 1.656957 1.851257 2.033724 0.141 Uiso 1 1 calc R U . . .
C22_5 C 1.6908(3) 1.8798(4) 1.9714(11) 0.112(4) Uani 1 1 d D U . . .
H22_5 H 1.691361 1.863849 1.921062 0.135 Uiso 1 1 calc R U . . .
O23_5 O 1.6819(3) 1.9075(4) 1.9346(13) 0.172(5) Uani 1 1 d D U . . .
C24_5 C 1.6569(5) 1.9205(4) 1.9916(14) 0.156(6) Uani 1 1 d D U . . .
O25_5 O 1.6447(2) 1.8957(3) 2.0449(11) 0.143(4) Uani 1 1 d D U . . .
C26_5 C 1.6379(6) 1.9349(8) 1.918(2) 0.207(11) Uani 1 1 d D U . . .
H26A_5 H 1.649598 1.951483 1.887986 0.310 Uiso 1 1 calc DR U . . .
H26B_5 H 1.632455 1.919595 1.870111 0.310 Uiso 1 1 calc R U . . .
H26C_5 H 1.619081 1.943204 1.946028 0.310 Uiso 1 1 calc R U . . .
C27_5 C 1.6720(8) 1.9434(6) 2.058(2) 0.211(12) Uani 1 1 d D U . . .
H27A_5 H 1.680373 1.960496 2.021411 0.316 Uiso 1 1 calc R U . . .
H27B_5 H 1.656598 1.951110 2.102704 0.316 Uiso 1 1 calc R U . . .
H27C_5 H 1.688685 1.933344 2.092691 0.316 Uiso 1 1 calc R U . . .
C28_5 C 1.6844(4) 1.8384(4) 2.1847(9) 0.120(4) Uani 1 1 d D U . . .
H28A_5^a H 1.663286 1.829937 2.186732 0.144 Uiso 1 1 calc R U . A 1
H28B_5^a H 1.697702 1.824363 2.147941 0.144 Uiso 1 1 calc R U . A 1
O29_5^a O 1.6961(6) 1.8423(9) 2.2762(16) 0.123(7) Uani 0.5 1 d D U P B 1
Si30_5^a Si 1.7323(3) 1.8447(3) 2.3077(6) 0.118(3) Uani 0.5 1 d D U P B 1
C31_5^a C 1.7468(13) 1.8847(7) 2.323(4) 0.166(16) Uani 0.5 1 d D U P B 1
H31A_5^a H 1.768566 1.884166 2.342177 0.250 Uiso 0.5 1 calc R U P B 1
H31B_5^a H 1.744768 1.895896 2.263899 0.250 Uiso 0.5 1 calc R U P B 1
H31C_5^a H 1.734744 1.894984 2.372470 0.250 Uiso 0.5 1 calc R U P B 1
C32_5^a C 1.7582(6) 1.8214(8) 2.2277(19) 0.108(8) Uani 0.5 1 d D U P B 1
H32A_5^a H 1.779655 1.823417 2.248612 0.162 Uiso 0.5 1 calc R U P B 1
H32B_5^a H 1.752052 1.799874 2.230265 0.162 Uiso 0.5 1 calc R U P B 1
H32C_5^a H 1.756336 1.828912 2.162822 0.162 Uiso 0.5 1 calc R U P B 1
C33_5^a C 1.7312(8) 1.8239(7) 2.4245(16) 0.151(8) Uani 0.5 1 d D U P B 1
C34_5^a C 1.7193(14) 1.7912(8) 2.410(3) 0.148(13) Uani 0.5 1 d D U P B 1
H34A_5^a H 1.699564 1.791787 2.376418 0.222 Uiso 0.5 1 calc R U P B 1
H34B_5^a H 1.734317 1.779579 2.372379 0.222 Uiso 0.5 1 calc R U P B 1
H34C_5^a H 1.716558 1.781246 2.471163 0.222 Uiso 0.5 1 calc R U P B 1
C35_5^a C 1.7085(11) 1.8421(9) 2.488(2) 0.139(13) Uani 0.5 1 d D U P B 1
H35A_5^a H 1.688398 1.843495 2.456656 0.208 Uiso 0.5 1 calc R U P B 1
H35B_5^a H 1.706105 1.831519 2.548517 0.208 Uiso 0.5 1 calc R U P B 1
H35C_5^a H 1.716597 1.862705 2.498914 0.208 Uiso 0.5 1 calc R U P B 1
C36_5^a C 1.7618(10) 1.8225(14) 2.476(3) 0.182(16) Uani 0.5 1 d D U P B 1
H36A_5^a H 1.769606 1.843227 2.486002 0.273 Uiso 0.5 1 calc R U P B 1
H36B_5^a H 1.758830 1.812424 2.537278 0.273 Uiso 0.5 1 calc R U P B 1
H36C_5^a H 1.776588 1.810757 2.438493 0.273 Uiso 0.5 1 calc R U P B 1
Si30_5^b Si 1.7246(3) 1.8152(3) 2.3248(7) 0.127(3) Uani 0.5 1 d D U P B 2
O29_5^b O 1.6956(7) 1.8333(9) 2.2758(18) 0.130(8) Uani 0.5 1 d D U P B 2
C31_5^b C 1.7130(12) 1.7834(9) 2.404(3) 0.187(17) Uani 0.5 1 d D U P B 2
H31D_5^b H 1.731432 1.773695 2.430351 0.281 Uiso 0.5 1 calc R U P B 2
H31E_5^b H 1.700147 1.791375 2.454956 0.281 Uiso 0.5 1 calc R U P B 2
H31F_5^b H 1.701261 1.768207 2.367651 0.281 Uiso 0.5 1 calc R U P B 2
C32_5^b C 1.7483(12) 1.8004(12) 2.224(3) 0.162(16) Uani 0.5 1 d D U P B 2
H32D_5^b H 1.766218 1.789261 2.248041 0.243 Uiso 0.5 1 calc R U P B 2
H32E_5^b H 1.735722 1.786570 2.185082 0.243 Uiso 0.5 1 calc R U P B 2
H32F_5^b H 1.755327 1.817575 2.184758 0.243 Uiso 0.5 1 calc R U P B 2
C33_5^b C 1.7472(7) 1.8434(7) 2.398(2) 0.158(9) Uani 0.5 1 d D U P B 2
C34_5^b C 1.7239(10) 1.8540(11) 2.473(3) 0.141(12) Uani 0.5 1 d D U P B 2
H34D_5^b H 1.716973 1.836387 2.509944 0.211 Uiso 0.5 1 calc R U P B 2
H34E_5^b H 1.733862 1.868886 2.515047 0.211 Uiso 0.5 1 calc R U P B 2
H34F_5^b H 1.706181 1.863639 2.442223 0.211 Uiso 0.5 1 calc R U P B 2
C35_5^b C 1.7581(12) 1.8708(10) 2.340(3) 0.164(15) Uani 0.5 1 d D U P B 2
H35D_5^b H 1.772879 1.863912 2.292218 0.246 Uiso 0.5 1 calc R U P B 2
H35E_5^b H 1.740407 1.880407 2.308987 0.246 Uiso 0.5 1 calc R U P B 2
H35F_5^b H 1.768088 1.885655 2.381811 0.246 Uiso 0.5 1 calc R U P B 2
C36_5^b C 1.7764(9) 1.8293(13) 2.442(4) 0.169(15) Uani 0.5 1 d D U P B 2
H36D_5^b H 1.770642 1.811539 2.480233 0.253 Uiso 0.5 1 calc R U P B 2
H36E_5^b H 1.790558 1.822986 2.392039 0.253 Uiso 0.5 1 calc R U P B 2
H36F_5^b H 1.786471 1.844594 2.482268 0.253 Uiso 0.5 1 calc R U P B 2
O1_6 O 1.72808(18) 1.7053(2) 1.8733(7) 0.090(2) Uani 1 1 d D U . . .
C2_6 C 1.7094(2) 1.6841(3) 1.8579(12) 0.091(3) Uani 1 1 d D U . . .
N3_6 N 1.7188(2) 1.6547(2) 1.8489(9) 0.089(3) Uani 1 1 d D U . . .
H3_6 H 1.738735 1.651187 1.851714 0.107 Uiso 1 1 calc R U . . .
C4_6 C 1.7000(3) 1.6301(3) 1.8359(13) 0.100(4) Uani 1 1 d D U . . .
N5_6 N 1.6701(2) 1.6315(3) 1.8359(9) 0.093(3) Uani 1 1 d D U . . .
C6_6 C 1.6601(3) 1.6610(3) 1.8423(10) 0.087(3) Uani 1 1 d D U . . .
C7_6 C 1.6770(2) 1.6870(3) 1.8518(9) 0.079(3) Uani 1 1 d D U . . .
N8_6 N 1.65865(18) 1.7126(3) 1.8550(7) 0.077(2) Uani 1 1 d D U . . .
C9_6 C 1.6302(2) 1.7028(3) 1.8483(9) 0.078(3) Uani 1 1 d D U . . .
N10_6 N 1.6294(2) 1.6704(3) 1.8392(8) 0.088(3) Uani 1 1 d D U . . .
N11_6 N 1.7140(3) 1.6025(3) 1.8297(13) 0.122(5) Uani 1 1 d D U . . .
H11A_6 H 1.702827 1.585737 1.825724 0.147 Uiso 1 1 calc R U . . .
H11B_6 H 1.734248 1.601283 1.829710 0.147 Uiso 1 1 calc R U . . .
C12_6 C 1.6029(2) 1.7228(3) 1.8509(9) 0.083(3) Uani 1 1 d D U . . .
C13_6 C 1.6031(3) 1.7487(3) 1.7987(9) 0.089(3) Uani 1 1 d D U . . .
H13_6 H 1.620368 1.753260 1.759783 0.107 Uiso 1 1 calc R U . . .
C14_6 C 1.5787(3) 1.7683(3) 1.8020(11) 0.103(4) Uani 1 1 d D U . . .
H14_6 H 1.579555 1.787066 1.768171 0.124 Uiso 1 1 calc R U . . .
C15_6 C 1.5524(3) 1.7612(5) 1.8542(13) 0.130(6) Uani 1 1 d D U . . .
H15_6 H 1.534467 1.773613 1.850149 0.157 Uiso 1 1 calc R U . . .
C16_6 C 1.5529(3) 1.7363(5) 1.9107(14) 0.142(7) Uani 1 1 d D U . . .
H16_6 H 1.535965 1.732383 1.951262 0.171 Uiso 1 1 calc R U . . .
C17_6 C 1.5776(3) 1.7166(4) 1.9105(11) 0.110(5) Uani 1 1 d D U . . .
H17_6 H 1.577673 1.699094 1.950053 0.132 Uiso 1 1 calc R U . . .
C18_6 C 1.6015(3) 1.6519(3) 1.8341(11) 0.104(4) Uani 1 1 d D U . . .
H18_6 H 1.583942 1.665187 1.813866 0.125 Uiso 1 1 calc R U . . .
O19_6 O 1.5955(2) 1.6410(3) 1.9285(9) 0.123(4) Uani 1 1 d D U . . .
C20_6 C 1.5948(4) 1.6076(4) 1.9281(14) 0.133(4) Uani 1 1 d D U . . .
H20_6 H 1.574273 1.599871 1.949360 0.159 Uiso 1 1 calc R U . . .
C21_6 C 1.6027(4) 1.5955(4) 1.8288(14) 0.140(4) Uani 1 1 d D U . . .
H21_6 H 1.622856 1.584493 1.827549 0.169 Uiso 1 1 calc R U . . .
C22_6 C 1.6032(5) 1.6241(4) 1.7680(13) 0.146(6) Uani 1 1 d D U . . .
H22_6 H 1.624001 1.624855 1.737855 0.175 Uiso 1 1 calc R U . . .
O23_6 O 1.5824(5) 1.6203(4) 1.6965(16) 0.227(8) Uani 1 1 d D U . . .
C24_6 C 1.5617(5) 1.5953(4) 1.7247(18) 0.172(7) Uani 1 1 d D U . . .
O25_6 O 1.5785(4) 1.5777(3) 1.7896(15) 0.186(6) Uani 1 1 d D U . . .
C26_6 C 1.5616(9) 1.5790(7) 1.632(2) 0.223(12) Uani 1 1 d D U . . .
H26A_6 H 1.549932 1.591096 1.585504 0.335 Uiso 1 1 calc R U . . .
H26B_6 H 1.582849 1.576500 1.609399 0.335 Uiso 1 1 calc R U . . .
H26C_6 H 1.551967 1.558907 1.638866 0.335 Uiso 1 1 calc R U . . .
C27_6 C 1.5347(8) 1.6153(9) 1.733(2) 0.264(16) Uani 1 1 d D U . . .
H27A_6 H 1.529483 1.623767 1.671451 0.397 Uiso 1 1 calc R U . . .
H27B_6 H 1.517153 1.603386 1.757269 0.397 Uiso 1 1 calc R U . . .
H27C_6 H 1.539272 1.631951 1.777293 0.397 Uiso 1 1 calc DR U . . .
C28_6 C 1.6196(4) 1.5988(4) 1.9966(15) 0.138(5) Uani 1 1 d D U . . .
H28A_6 H 1.640025 1.605449 1.973318 0.165 Uiso 1 1 calc R U . . .
H28B_6 H 1.615819 1.608432 2.058810 0.165 Uiso 1 1 calc R U . . .
Si30_6 Si 1.6364(5) 1.5463(3) 2.0753(14) 0.324(9) Uani 1 1 d D U . . .
O29_6 O 1.6182(4) 1.5661(3) 2.0038(12) 0.165(5) Uani 1 1 d D U . . .
C31_6 C 1.6655(12) 1.5279(14) 1.989(4) 0.43(3) Uani 1 1 d D U . . .
H31A_6 H 1.679245 1.514135 2.023407 0.652 Uiso 1 1 calc R U . . .
H31B_6 H 1.654256 1.516232 1.940641 0.652 Uiso 1 1 calc R U . . .
H31C_6 H 1.677646 1.543960 1.958169 0.652 Uiso 1 1 calc R U . . .
C32_6 C 1.6554(14) 1.5695(9) 2.169(3) 0.38(3) Uani 1 1 d D U . . .
H32A_6 H 1.666544 1.555943 2.211782 0.568 Uiso 1 1 calc R U . . .
H32B_6 H 1.669920 1.583816 2.139367 0.568 Uiso 1 1 calc R U . . .
H32C_6 H 1.639746 1.580961 2.203690 0.568 Uiso 1 1 calc R U . . .
C33_6 C 1.6156(10) 1.5126(7) 2.124(3) 0.374(18) Uani 1 1 d D U . . .
C34_6 C 1.5885(13) 1.4995(11) 2.070(5) 0.41(3) Uani 1 1 d D U . . .
H34A_6 H 1.594648 1.495746 2.004449 0.610 Uiso 1 1 calc R U . . .
H34B_6 H 1.581937 1.480295 2.099077 0.610 Uiso 1 1 calc R U . . .
H34C_6 H 1.571341 1.514153 2.071017 0.610 Uiso 1 1 calc R U . . .
C35_6 C 1.6061(19) 1.5189(16) 2.229(3) 0.46(3) Uani 1 1 d D U . . .
H35A_6 H 1.623744 1.527306 2.263648 0.686 Uiso 1 1 calc R U . . .
H35B_6 H 1.589018 1.533523 2.230739 0.686 Uiso 1 1 calc R U . . .
H35C_6 H 1.599613 1.499665 2.258799 0.686 Uiso 1 1 calc R U . . .
C36_6 C 1.6407(15) 1.4867(11) 2.134(6) 0.50(4) Uani 1 1 d D U . . .
H36A_6 H 1.658482 1.494603 2.168548 0.752 Uiso 1 1 calc R U . . .
H36B_6 H 1.631896 1.469230 2.167432 0.752 Uiso 1 1 calc R U . . .
H36C_6 H 1.647267 1.480224 2.070602 0.752 Uiso 1 1 calc R U . . .
O1_7 O 1.7850(2) 1.6549(2) 1.8679(7) 0.090(2) Uani 1 1 d D U . . .
C2_7 C 1.8065(3) 1.6361(3) 1.8657(11) 0.085(3) Uani 1 1 d D U . . .
N3_7 N 1.8359(2) 1.6458(2) 1.8836(8) 0.076(2) Uani 1 1 d D U . . .
H3_7 H 1.838757 1.665534 1.891946 0.092 Uiso 1 1 calc R U . . .
C4_7 C 1.8605(3) 1.6278(3) 1.8895(9) 0.080(3) Uani 1 1 d D U . . .
N5_7 N 1.8596(3) 1.5974(3) 1.8716(9) 0.091(3) Uani 1 1 d D U . . .
C6_7 C 1.8316(3) 1.5878(3) 1.8459(12) 0.095(4) Uani 1 1 d D U . . .
C7_7 C 1.8050(3) 1.6045(3) 1.8418(11) 0.089(3) Uani 1 1 d D U . . .
N8_7 N 1.7793(3) 1.5871(3) 1.8185(10) 0.103(3) Uani 1 1 d D U . . .
C9_7 C 1.7899(4) 1.5597(3) 1.8100(13) 0.115(4) Uani 1 1 d D U . . .
N10_7 N 1.8219(3) 1.5584(3) 1.8263(9) 0.102(3) Uani 1 1 d D U . . .
N11_7 N 1.8883(2) 1.6398(3) 1.9110(10) 0.100(4) Uani 1 1 d D U . . .
H11A_7 H 1.890122 1.659568 1.921149 0.120 Uiso 1 1 calc R U . . .
H11B_7 H 1.904537 1.627843 1.914823 0.120 Uiso 1 1 calc R U . . .
C12_7 C 1.7696(5) 1.5336(4) 1.7789(15) 0.146(6) Uani 1 1 d D U . . .
C13_7 C 1.7466(5) 1.5379(5) 1.7156(16) 0.169(8) Uani 1 1 d D U . . .
H13_7 H 1.745311 1.557289 1.685678 0.203 Uiso 1 1 calc R U . . .
C14_7 C 1.7248(6) 1.5162(6) 1.691(2) 0.230(13) Uani 1 1 d D U . . .
H14_7 H 1.709354 1.519995 1.645307 0.276 Uiso 1 1 calc R U . . .
C15_7 C 1.7269(8) 1.4888(7) 1.738(2) 0.257(15) Uani 1 1 d D U . . .
H15_7 H 1.711062 1.474010 1.729768 0.308 Uiso 1 1 calc R U . . .
C16_7 C 1.7510(8) 1.4821(6) 1.797(2) 0.243(13) Uani 1 1 d D U . . .
H16_7 H 1.754150 1.461757 1.818341 0.292 Uiso 1 1 calc R U . . .
C17_7 C 1.7719(6) 1.5063(4) 1.8262(17) 0.176(9) Uani 1 1 d D U . . .
H17_7 H 1.786473 1.503415 1.875492 0.211 Uiso 1 1 calc R U . . .
C18_7 C 1.8415(5) 1.5317(4) 1.8223(15) 0.150(5) Uani 1 1 d D U . . .
H18_7 H 1.831148 1.516637 1.779642 0.180 Uiso 1 1 calc R U . . .
O19_7 O 1.8416(5) 1.5190(4) 1.9110(15) 0.199(6) Uani 1 1 d D U . . .
C20_7 C 1.8709(6) 1.5188(6) 1.9506(18) 0.208(8) Uani 1 1 d D U . . .
H20_7 H 1.873673 1.497929 1.978397 0.250 Uiso 1 1 calc R U . . .
C21_7 C 1.8929(6) 1.5205(5) 1.8678(17) 0.206(8) Uani 1 1 d D U . . .
H21_7 H 1.912956 1.530815 1.881820 0.248 Uiso 1 1 calc R U . . .
C22_7 C 1.8737(5) 1.5357(5) 1.7863(15) 0.165(5) Uani 1 1 d D U . . .
H22_7 H 1.879212 1.557724 1.776883 0.198 Uiso 1 1 calc R U . . .
O23_7 O 1.8786(4) 1.5183(4) 1.7055(13) 0.179(5) Uani 1 1 d D U . . .
C24_7 C 1.8966(6) 1.4920(5) 1.732(2) 0.219(9) Uani 1 1 d D U . . .
O25_7 O 1.8959(7) 1.4895(4) 1.8328(19) 0.264(10) Uani 1 1 d D U . . .
C26_7 C 1.9293(7) 1.4979(10) 1.699(4) 0.319(19) Uani 1 1 d D U . . .
H26A_7 H 1.942284 1.480364 1.715982 0.478 Uiso 1 1 calc R U . . .
H26B_7 H 1.929572 1.500818 1.630856 0.478 Uiso 1 1 calc R U . . .
H26C_7 H 1.937201 1.516315 1.730397 0.478 Uiso 1 1 calc R U . . .
C27_7 C 1.8798(8) 1.4642(6) 1.700(3) 0.228(15) Uani 1 1 d D U . . .
H27A_7 H 1.891722 1.445990 1.717547 0.343 Uiso 1 1 calc R U . . .
H27B_7 H 1.859620 1.463459 1.731342 0.343 Uiso 1 1 calc R U . . .
H27C_7 H 1.877011 1.464835 1.631906 0.343 Uiso 1 1 calc R U . . .
C28_7 C 1.8752(8) 1.5406(8) 2.029(2) 0.230(11) Uani 1 1 d D U . . .
H28A_7 H 1.872312 1.561854 2.006828 0.276 Uiso 1 1 calc R U . . .
H28B_7 H 1.859969 1.536535 2.079809 0.276 Uiso 1 1 calc DR U . . .
Si30_7 Si 1.9183(3) 1.5373(3) 2.1710(10) 0.238(5) Uani 1 1 d D U . . .
O29_7 O 1.9060(7) 1.5365(7) 2.0645(17) 0.263(10) Uani 1 1 d D U . . .
C31_7 C 1.9608(6) 1.5436(12) 2.180(3) 0.267(17) Uani 1 1 d D U . . .
H31A_7 H 1.966806 1.543806 2.247031 0.401 Uiso 1 1 calc R U . . .
H31B_7 H 1.971672 1.526980 2.147921 0.401 Uiso 1 1 calc R U . . .
H31C_7 H 1.966186 1.563159 2.151262 0.401 Uiso 1 1 calc R U . . .
C32_7 C 1.9005(13) 1.5709(10) 2.238(4) 0.34(2) Uani 1 1 d D U . . .
H32A_7 H 1.908306 1.571082 2.303118 0.510 Uiso 1 1 calc R U . . .
H32B_7 H 1.906055 1.590139 2.207013 0.510 Uiso 1 1 calc R U . . .
H32C_7 H 1.878022 1.568740 2.239080 0.510 Uiso 1 1 calc R U . . .
C33_7 C 1.9073(8) 1.4996(6) 2.227(3) 0.263(12) Uani 1 1 d D U . . .
C34_7 C 1.9268(13) 1.4740(10) 2.179(5) 0.37(3) Uani 1 1 d D U . . .
H34A_7 H 1.948680 1.477320 2.191656 0.559 Uiso 1 1 calc R U . . .
H34B_7 H 1.920530 1.453961 2.203195 0.559 Uiso 1 1 calc R U . . .
H34C_7 H 1.923254 1.474580 2.110326 0.559 Uiso 1 1 calc R U . . .
C35_7 C 1.8729(8) 1.4949(9) 2.208(3) 0.242(14) Uani 1 1 d D U . . .
H35A_7 H 1.869204 1.495474 2.139861 0.363 Uiso 1 1 calc R U . . .
H35B_7 H 1.866427 1.475059 2.233143 0.363 Uiso 1 1 calc DR U . . .
H35C_7 H 1.861061 1.511228 2.238633 0.363 Uiso 1 1 calc R U . . .
C36_7 C 1.9169(15) 1.4994(14) 2.332(3) 0.35(2) Uani 1 1 d D U . . .
H36A_7 H 1.939207 1.502555 2.336695 0.521 Uiso 1 1 calc R U . . .
H36B_7 H 1.906129 1.515784 2.365547 0.521 Uiso 1 1 calc R U . . .
H36C_7 H 1.911495 1.479614 2.360056 0.521 Uiso 1 1 calc R U . . .
O1_8 O 1.83644(17) 1.7110(2) 1.9047(6) 0.0775(19) Uani 1 1 d D U . . .
C2_8 C 1.8557(2) 1.7315(3) 1.9250(9) 0.069(3) Uani 1 1 d D U . . .
N3_8 N 1.8453(2) 1.7611(2) 1.9371(8) 0.076(2) Uani 1 1 d D U . . .
H3_8 H 1.825478 1.764712 1.929165 0.091 Uiso 1 1 calc R U . . .
C4_8 C 1.8641(2) 1.7854(3) 1.9608(9) 0.073(3) Uani 1 1 d D U . . .
N5_8 N 1.89380(18) 1.7831(2) 1.9745(8) 0.078(3) Uani 1 1 d D U . . .
C6_8 C 1.9040(2) 1.7539(3) 1.9638(9) 0.073(3) Uani 1 1 d D U . . .
C7_8 C 1.8877(2) 1.7286(3) 1.9393(9) 0.072(3) Uani 1 1 d D U . . .
N8_8 N 1.9063(2) 1.7032(2) 1.9306(8) 0.084(3) Uani 1 1 d D U . . .
C9_8 C 1.9338(2) 1.7128(3) 1.9544(11) 0.092(3) Uani 1 1 d D U . . .
N10_8 N 1.93445(18) 1.7441(3) 1.9749(8) 0.082(3) Uani 1 1 d D U . . .
N11_8 N 1.8505(2) 1.8131(3) 1.9732(10) 0.090(3) Uani 1 1 d D U . . .
H11A_8 H 1.861595 1.829014 1.990070 0.109 Uiso 1 1 calc R U . . .
H11B_8 H 1.830478 1.815142 1.964334 0.109 Uiso 1 1 calc R U . . .
C12_8 C 1.9603(4) 1.6912(4) 1.9602(14) 0.147(7) Uani 1 1 d D U . . .
C13_8 C 1.9609(5) 1.6682(6) 1.8933(17) 0.206(12) Uani 1 1 d D U . . .
H13_8 H 1.948103 1.669284 1.839077 0.248 Uiso 1 1 calc R U . . .
C14_8 C 1.9810(6) 1.6433(6) 1.907(2) 0.248(15) Uani 1 1 d D U . . .
H14_8 H 1.982238 1.627393 1.861392 0.298 Uiso 1 1 calc R U . . .
C15_8 C 1.9988(6) 1.6424(7) 1.988(2) 0.236(14) Uani 1 1 d D U . . .
H15_8 H 2.011459 1.625004 1.998442 0.283 Uiso 1 1 calc R U . . .
C16_8 C 1.9989(7) 1.6652(6) 2.053(2) 0.215(13) Uani 1 1 d D U . . .
H16_8 H 2.012192 1.664390 2.106246 0.258 Uiso 1 1 calc R U . . .
C17_8 C 1.9790(5) 1.6899(5) 2.0395(17) 0.175(10) Uani 1 1 d D U . . .
H17_8 H 1.978232 1.705927 2.084709 0.209 Uiso 1 1 calc R U . . .
C18_8 C 1.9613(2) 1.7617(3) 2.0092(9) 0.082(3) Uani 1 1 d D U . . .
H18_8 H 1.980049 1.753854 1.975978 0.099 Uiso 1 1 calc R U . . .
O19_8 O 1.96605(18) 1.7585(3) 2.1048(7) 0.096(3) Uani 1 1 d D U . . .
C20_8 C 1.9523(3) 1.7833(4) 2.1534(10) 0.107(3) Uani 1 1 d D U . . .
H20_8 H 1.965659 1.789352 2.207633 0.128 Uiso 1 1 calc R U . . .
C21_8 C 1.9494(3) 1.8100(3) 2.0858(11) 0.106(3) Uani 1 1 d D U . . .
H21_8 H 1.928049 1.818699 2.084871 0.127 Uiso 1 1 calc R U . . .
C22_8 C 1.9587(2) 1.7962(3) 1.9893(10) 0.090(3) Uani 1 1 d D U . . .
H22_8 H 1.944009 1.801284 1.937291 0.108 Uiso 1 1 calc R U . . .
O23_8 O 1.98941(19) 1.8077(3) 1.9734(8) 0.108(3) Uani 1 1 d D U . . .
C24_8 C 1.9899(3) 1.8359(4) 2.0186(14) 0.134(5) Uani 1 1 d D U . . .
O25_8 O 1.9723(2) 1.8329(3) 2.1005(10) 0.138(4) Uani 1 1 d D U . . .
C26_8 C 1.9772(5) 1.8612(5) 1.956(2) 0.168(7) Uani 1 1 d D U . . .
H26A_8 H 1.977985 1.880660 1.990731 0.252 Uiso 1 1 calc R U . . .
H26B_8 H 1.989687 1.862769 1.899018 0.252 Uiso 1 1 calc R U . . .
H26C_8 H 1.955840 1.856539 1.939586 0.252 Uiso 1 1 calc R U . . .
C27_8 C 2.0234(3) 1.8438(6) 2.0460(17) 0.152(8) Uani 1 1 d D U . . .
H27A_8 H 2.023831 1.863649 2.077921 0.228 Uiso 1 1 calc R U . . .
H27B_8 H 2.031418 1.827995 2.088537 0.228 Uiso 1 1 calc R U . . .
H27C_8 H 2.036159 1.844662 1.989115 0.228 Uiso 1 1 calc R U . . .
C28_8 C 1.9204(4) 1.7740(4) 2.1905(13) 0.119(5) Uani 1 1 d D U . . .
H28A_8 H 1.906539 1.768852 2.137326 0.143 Uiso 1 1 calc R U . . .
H28B_8 H 1.922161 1.755897 2.232038 0.143 Uiso 1 1 calc R U . . .
Si30_8 Si 1.87399(13) 1.79971(18) 2.2916(4) 0.141(2) Uani 1 1 d D U . . .
O29_8 O 1.9085(3) 1.7995(4) 2.2419(11) 0.150(5) Uani 1 1 d D U . . .
C31_8 C 1.8582(6) 1.8387(5) 2.270(3) 0.200(11) Uani 1 1 d D U . . .
H31A_8 H 1.837654 1.840303 2.298217 0.299 Uiso 1 1 calc R U . . .
H31B_8 H 1.871884 1.853948 2.298997 0.299 Uiso 1 1 calc R U . . .
H31C_8 H 1.856913 1.842411 2.202183 0.299 Uiso 1 1 calc R U . . .
C32_8 C 1.8478(4) 1.7714(6) 2.227(2) 0.181(9) Uani 1 1 d D U . . .
H32A_8 H 1.827381 1.771462 2.256681 0.271 Uiso 1 1 calc R U . . .
H32B_8 H 1.846040 1.777317 2.161016 0.271 Uiso 1 1 calc R U . . .
H32C_8 H 1.856711 1.750801 2.231631 0.271 Uiso 1 1 calc R U . . .
C33_8 C 1.8770(4) 1.7873(7) 2.4141(13) 0.203(9) Uani 1 1 d D U . . .
C34_8 C 1.9044(6) 1.8035(11) 2.4635(18) 0.256(17) Uani 1 1 d D U . . .
H34A_8 H 1.922987 1.801250 2.424928 0.383 Uiso 1 1 calc R U . . .
H34B_8 H 1.899623 1.825264 2.471244 0.383 Uiso 1 1 calc R U . . .
H34C_8 H 1.907814 1.794212 2.525480 0.383 Uiso 1 1 calc R U . . .
C35_8 C 1.8841(10) 1.7512(8) 2.423(3) 0.274(15) Uani 1 1 d D U . . .
H35A_8 H 1.867511 1.739565 2.393117 0.411 Uiso 1 1 calc R U . . .
H35B_8 H 1.903724 1.746539 2.392158 0.411 Uiso 1 1 calc R U . . .
H35C_8 H 1.885393 1.745613 2.490050 0.411 Uiso 1 1 calc R U . . .
C36_8 C 1.8472(5) 1.7908(9) 2.4750(18) 0.209(13) Uani 1 1 d D U . . .
H36A_8 H 1.829994 1.780501 2.443434 0.314 Uiso 1 1 calc R U . . .
H36B_8 H 1.850567 1.781473 2.537061 0.314 Uiso 1 1 calc R U . . .
H36C_8 H 1.842376 1.812526 2.482825 0.314 Uiso 1 1 calc R U . . .
O_11 O 1.8921(4) 1.8648(4) 2.0365(19) 0.187(8) Uani 1 1 d D U . . .
C_11 C 1.9084(8) 1.8824(8) 2.091(2) 0.190(11) Uani 1 1 d D U . . .
O_12 O 1.6146(4) 1.7992(4) 1.5616(16) 0.183(7) Uani 1 1 d D U . . .
C_12 C 1.5946(6) 1.8099(7) 1.506(2) 0.178(11) Uani 1 1 d D U . . .
O_13 O 1.7793(7) 1.7082(7) 2.072(2) 0.202(11) Uani 0.75 1 d D U P . .
C_13 C 1.7696(7) 1.7214(9) 2.156(2) 0.167(12) Uani 0.75 1 d D U P . .
C2_21 C 1.5849(9) 1.8533(6) 1.982(5) 0.28(2) Uani 1 1 d D U . . .
C1_21 C 1.6043(5) 1.8269(6) 2.005(3) 0.209(14) Uani 1 1 d D U . . .
N_21 N 1.6165(4) 1.8024(5) 1.9965(15) 0.154(7) Uani 1 1 d D U . . .
C2_22 C 1.6971(9) 1.5120(5) 1.3546(17) 0.187(12) Uani 1 1 d D U . . .
C1_22 C 1.7110(5) 1.5349(5) 1.4130(15) 0.130(6) Uani 1 1 d D U . . .
N_22 N 1.7182(6) 1.5480(8) 1.476(2) 0.234(14) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O1_3 2.763(9) . ?
Rb1 O1_5 2.799(9) . ?
Rb1 O1_1 2.802(9) . ?
Rb1 O1_6 2.811(8) . ?
Rb1 O1_8 2.820(8) . ?
Rb1 O1_4 2.822(9) . ?
Rb1 O1_7 2.822(9) . ?
Rb1 O1_2 2.824(9) . ?
Rb1 C2_6 3.683(12) . ?
Rb1 C2_7 3.687(13) . ?
Rb1 C2_4 3.693(12) . ?
Rb1 C2_1 3.704(13) . ?
O1_1 C2_1 1.255(14) . ?
C2_1 N3_1 1.350(15) . ?
C2_1 C7_1 1.424(17) . ?
N3_1 C4_1 1.393(16) . ?
N3_1 H3_1 0.8800 . ?
C4_1 N11_1 1.327(16) . ?
C4_1 N5_1 1.347(16) . ?
N5_1 C6_1 1.370(16) . ?
C6_1 N10_1 1.351(16) . ?
C6_1 C7_1 1.380(16) . ?
C7_1 N8_1 1.389(15) . ?
N8_1 C9_1 1.313(15) . ?
C9_1 N10_1 1.395(15) . ?
C9_1 C12_1 1.477(16) . ?
N10_1 C18_1 1.486(16) . ?
N11_1 H11A_1 0.8800 . ?
N11_1 H11B_1 0.8800 . ?
C12_1 C13_1 1.371(18) . ?
C12_1 C17_1 1.393(17) . ?
C13_1 C14_1 1.416(18) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.421(19) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.36(2) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.394(19) . ?
C16_1 H16_1 0.9500 . ?
C17_1 H17_1 0.9500 . ?
C18_1 O19_1 1.401(17) . ?
C18_1 C22_1 1.513(18) . ?
C18_1 H18_1 1.0000 . ?
O19_1 C20_1 1.423(18) . ?
C20_1 C28_1 1.511(19) . ?
C20_1 C21_1 1.543(19) . ?
C20_1 H20_1 1.0000 . ?
C21_1 O25_1 1.379(17) . ?
C21_1 C22_1 1.534(19) . ?
C21_1 H21_1 1.0000 . ?
C22_1 O23_1 1.405(16) . ?
C22_1 H22_1 1.0000 . ?
O23_1 C24_1 1.469(18) . ?
C24_1 O25_1 1.422(19) . ?
C24_1 C27_1 1.503(19) . ?
C24_1 C26_1 1.52(2) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 O29_1 1.437(19) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
O29_1 Si30_1 1.673(16) . ?
Si30_1 C33_1 1.83(2) . ?
Si30_1 C32_1 1.83(2) . ?
Si30_1 C31_1 1.88(2) . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 C36_1 1.51(2) . ?
C33_1 C34_1 1.55(2) . ?
C33_1 C35_1 1.56(2) . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
O1_2 C2_2 1.265(13) . ?
C2_2 N3_2 1.358(14) . ?
C2_2 C7_2 1.384(15) . ?
N3_2 C4_2 1.372(13) . ?
N3_2 H3_2 0.8800 . ?
C4_2 N5_2 1.303(14) . ?
C4_2 N11_2 1.336(15) . ?
N5_2 C6_2 1.358(14) . ?
C6_2 C7_2 1.365(15) . ?
C6_2 N10_2 1.377(14) . ?
C7_2 N8_2 1.405(15) . ?
N8_2 C9_2 1.310(14) . ?
C9_2 N10_2 1.393(15) . ?
C9_2 C12_2 1.490(16) . ?
N10_2 C18_2 1.461(13) . ?
N11_2 H11A_2 0.8800 . ?
N11_2 H11B_2 0.8800 . ?
C12_2 C13_2 1.346(19) . ?
C12_2 C17_2 1.39(2) . ?
C13_2 C14_2 1.40(2) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.38(2) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.40(2) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.40(2) . ?
C16_2 H16_2 0.9500 . ?
C17_2 H17_2 0.9500 . ?
C18_2 O19_2 1.447(14) . ?
C18_2 C22_2 1.530(16) . ?
C18_2 H18_2 1.0000 . ?
O19_2 C20_2 1.456(16) . ?
C20_2 C21_2 1.503(16) . ?
C20_2 C28_2 1.533(17) . ?
C20_2 H20_2 1.0000 . ?
C21_2 O25_2 1.419(14) . ?
C21_2 C22_2 1.516(16) . ?
C21_2 H21_2 1.0000 . ?
C22_2 O23_2 1.440(15) . ?
C22_2 H22_2 1.0000 . ?
O23_2 C24_2 1.419(17) . ?
C24_2 O25_2 1.427(17) . ?
C24_2 C27_2 1.50(2) . ?
C24_2 C26_2 1.51(2) . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 O29_2 1.397(15) . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
O29_2 Si30_2 1.612(10) . ?
Si30_2 C32_2 1.878(19) . ?
Si30_2 C33_2 1.880(18) . ?
Si30_2 C31_2 1.882(14) . ?
C31_2 H31A_2 0.9800 . ?
C31_2 H31B_2 0.9800 . ?
C31_2 H31C_2 0.9800 . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 C36_2 1.47(2) . ?
C33_2 C34_2 1.527(19) . ?
C33_2 C35_2 1.59(2) . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 H35A_2 0.9800 . ?
C35_2 H35B_2 0.9800 . ?
C35_2 H35C_2 0.9800 . ?
C36_2 H36A_2 0.9800 . ?
C36_2 H36B_2 0.9800 . ?
C36_2 H36C_2 0.9800 . ?
O1_3 C2_3 1.272(14) . ?
C2_3 N3_3 1.352(15) . ?
C2_3 C7_3 1.434(16) . ?
N3_3 C4_3 1.366(16) . ?
N3_3 H3_3 0.8800 . ?
C4_3 N5_3 1.323(15) . ?
C4_3 N11_3 1.355(16) . ?
N5_3 C6_3 1.345(15) . ?
C6_3 C7_3 1.373(17) . ?
C6_3 N10_3 1.402(15) . ?
C7_3 N8_3 1.404(15) . ?
N8_3 C9_3 1.298(16) . ?
C9_3 N10_3 1.415(17) . ?
C9_3 C12_3 1.482(18) . ?
N10_3 C18_3 1.459(17) . ?
N11_3 H11A_3 0.8800 . ?
N11_3 H11B_3 0.8800 . ?
C12_3 C17_3 1.34(2) . ?
C12_3 C13_3 1.34(2) . ?
C13_3 C14_3 1.39(2) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.36(2) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.38(2) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.44(2) . ?
C16_3 H16_3 0.9500 . ?
C17_3 H17_3 0.9500 . ?
C18_3 O19_3 1.40(2) . ?
C18_3 C22_3 1.53(2) . ?
C18_3 H18_3 1.0000 . ?
O19_3 C20_3 1.440(19) . ?
C20_3 C28_3 1.52(2) . ?
C20_3 C21_3 1.53(2) . ?
C20_3 H20_3 1.0000 . ?
C21_3 O25_3 1.391(18) . ?
C21_3 C22_3 1.524(19) . ?
C21_3 H21_3 1.0000 . ?
C22_3 O23_3 1.439(18) . ?
C22_3 H22_3 1.0000 . ?
O23_3 C24_3 1.382(19) . ?
C24_3 O25_3 1.40(2) . ?
C24_3 C26_3 1.50(2) . ?
C24_3 C27_3 1.57(2) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C28_3 O29_3 1.41(2) . ?
C28_3 H28A_3 0.9900 . ?
C28_3 H28B_3 0.9900 . ?
Si30_3 O29_3 1.670(19) . ?
Si30_3 C33_3 1.83(2) . ?
Si30_3 C32_3 1.89(2) . ?
Si30_3 C31_3 1.90(2) . ?
C31_3 H31A_3 0.9800 . ?
C31_3 H31B_3 0.9800 . ?
C31_3 H31C_3 0.9800 . ?
C32_3 H32A_3 0.9800 . ?
C32_3 H32B_3 0.9800 . ?
C32_3 H32C_3 0.9800 . ?
C33_3 C36_3 1.51(2) . ?
C33_3 C34_3 1.53(2) . ?
C33_3 C35_3 1.54(2) . ?
C34_3 H34A_3 0.9800 . ?
C34_3 H34B_3 0.9800 . ?
C34_3 H34C_3 0.9800 . ?
C35_3 H35A_3 0.9800 . ?
C35_3 H35B_3 0.9800 . ?
C35_3 H35C_3 0.9800 . ?
C36_3 H36A_3 0.9800 . ?
C36_3 H36B_3 0.9800 . ?
C36_3 H36C_3 0.9800 . ?
O1_4 C2_4 1.232(14) . ?
C2_4 N3_4 1.387(16) . ?
C2_4 C7_4 1.415(16) . ?
N3_4 C4_4 1.346(16) . ?
N3_4 H3_4 0.8800 . ?
C4_4 N5_4 1.338(16) . ?
C4_4 N11_4 1.349(17) . ?
N5_4 C6_4 1.330(16) . ?
C6_4 N10_4 1.372(15) . ?
C6_4 C7_4 1.374(16) . ?
C7_4 N8_4 1.374(16) . ?
N8_4 C9_4 1.302(16) . ?
C9_4 N10_4 1.384(17) . ?
C9_4 C12_4 1.501(17) . ?
N10_4 C18_4 1.473(16) . ?
N11_4 H11A_4 0.8800 . ?
N11_4 H11B_4 0.8800 . ?
C12_4 C13_4 1.36(2) . ?
C12_4 C17_4 1.371(19) . ?
C13_4 C14_4 1.39(2) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.38(2) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.36(2) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.42(2) . ?
C16_4 H16_4 0.9500 . ?
C17_4 H17_4 0.9500 . ?
C18_4 O19_4 1.405(18) . ?
C18_4 C22_4 1.54(2) . ?
C18_4 H18_4 1.0000 . ?
O19_4 C20_4 1.47(2) . ?
C20_4 C28_4 1.508(19) . ?
C20_4 C21_4 1.53(2) . ?
C20_4 H20_4 1.0000 . ?
C21_4 O25_4 1.391(17) . ?
C21_4 C22_4 1.533(19) . ?
C21_4 H21_4 1.0000 . ?
C22_4 O23_4 1.395(17) . ?
C22_4 H22_4 1.0000 . ?
O23_4 C24_4 1.48(2) . ?
C24_4 O25_4 1.39(2) . ?
C24_4 C26_4 1.51(2) . ?
C24_4 C27_4 1.53(2) . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C27_4 H27A_4 0.9800 . ?
C27_4 H27B_4 0.9800 . ?
C27_4 H27C_4 0.9800 . ?
C28_4 O29_4 1.442(19) . ?
C28_4 H28A_4 0.9900 . ?
C28_4 H28B_4 0.9900 . ?
Si30_4 O29_4 1.638(17) . ?
Si30_4 C33_4 1.82(2) . ?
Si30_4 C31_4 1.91(2) . ?
Si30_4 C32_4 1.93(2) . ?
C31_4 H31A_4 0.9800 . ?
C31_4 H31B_4 0.9800 . ?
C31_4 H31C_4 0.9800 . ?
C32_4 H32A_4 0.9800 . ?
C32_4 H32B_4 0.9800 . ?
C32_4 H32C_4 0.9800 . ?
C33_4 C34_4 1.53(3) . ?
C33_4 C35_4 1.53(3) . ?
C33_4 C36_4 1.53(3) . ?
C34_4 H34A_4 0.9800 . ?
C34_4 H34B_4 0.9800 . ?
C34_4 H34C_4 0.9800 . ?
C35_4 H35A_4 0.9800 . ?
C35_4 H35B_4 0.9800 . ?
C35_4 H35C_4 0.9800 . ?
C36_4 H36A_4 0.9800 . ?
C36_4 H36B_4 0.9800 . ?
C36_4 H36C_4 0.9800 . ?
O1_5 C2_5 1.259(12) . ?
C2_5 N3_5 1.383(13) . ?
C2_5 C7_5 1.395(15) . ?
N3_5 C4_5 1.364(14) . ?
N3_5 H3_5 0.8800 . ?
C4_5 N11_5 1.324(14) . ?
C4_5 N5_5 1.332(15) . ?
N5_5 C6_5 1.367(14) . ?
C6_5 N10_5 1.391(14) . ?
C6_5 C7_5 1.397(14) . ?
C7_5 N8_5 1.355(14) . ?
N8_5 C9_5 1.318(14) . ?
C9_5 N10_5 1.384(14) . ?
C9_5 C12_5 1.469(16) . ?
N10_5 C18_5 1.456(14) . ?
N11_5 H11A_5 0.8800 . ?
N11_5 H11B_5 0.8800 . ?
C12_5 C17_5 1.373(18) . ?
C12_5 C13_5 1.388(18) . ?
C13_5 C14_5 1.404(18) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.39(2) . ?
C14_5 H14_5 0.9500 . ?
C15_5 C16_5 1.36(2) . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.409(19) . ?
C16_5 H16_5 0.9500 . ?
C17_5 H17_5 0.9500 . ?
C18_5 O19_5 1.397(16) . ?
C18_5 C22_5 1.572(16) . ?
C18_5 H18_5 1.0000 . ?
O19_5 C20_5 1.451(17) . ?
C20_5 C28_5 1.51(2) . ?
C20_5 C21_5 1.527(18) . ?
C20_5 H20_5 1.0000 . ?
C21_5 O25_5 1.435(16) . ?
C21_5 C22_5 1.547(19) . ?
C21_5 H21_5 1.0000 . ?
C22_5 O23_5 1.373(18) . ?
C22_5 H22_5 1.0000 . ?
O23_5 C24_5 1.47(2) . ?
C24_5 O25_5 1.43(2) . ?
C24_5 C26_5 1.47(2) . ?
C24_5 C27_5 1.52(2) . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C27_5 H27A_5 0.9800 . ?
C27_5 H27B_5 0.9800 . ?
C27_5 H27C_5 0.9800 . ?
C28_5 O29_5^b 1.40(2) . ?
C28_5 O29_5^a 1.40(2) . ?
C28_5 H28A_5^a 0.9900 . ?
C28_5 H28B_5^a 0.9900 . ?
O29_5^a Si30_5^a 1.64(2) . ?
Si30_5^a C31_5^a 1.87(2) . ?
Si30_5^a C33_5^a 1.89(2) . ?
Si30_5^a C32_5^a 1.89(2) . ?
C31_5^a H31A_5^a 0.9800 . ?
C31_5^a H31B_5^a 0.9800 . ?
C31_5^a H31C_5^a 0.9800 . ?
C32_5^a H32A_5^a 0.9800 . ?
C32_5^a H32B_5^a 0.9800 . ?
C32_5^a H32C_5^a 0.9800 . ?
C33_5^a C36_5^a 1.52(3) . ?
C33_5^a C34_5^a 1.54(3) . ?
C33_5^a C35_5^a 1.55(3) . ?
C34_5^a H34A_5^a 0.9800 . ?
C34_5^a H34B_5^a 0.9800 . ?
C34_5^a H34C_5^a 0.9800 . ?
C35_5^a H35A_5^a 0.9800 . ?
C35_5^a H35B_5^a 0.9800 . ?
C35_5^a H35C_5^a 0.9800 . ?
C36_5^a H36A_5^a 0.9800 . ?
C36_5^a H36B_5^a 0.9800 . ?
C36_5^a H36C_5^a 0.9800 . ?
Si30_5^b O29_5^b 1.64(2) . ?
Si30_5^b C31_5^b 1.86(2) . ?
Si30_5^b C32_5^b 1.88(2) . ?
Si30_5^b C33_5^b 1.88(2) . ?
C31_5^b H31D_5^b 0.9800 . ?
C31_5^b H31E_5^b 0.9800 . ?
C31_5^b H31F_5^b 0.9800 . ?
C32_5^b H32D_5^b 0.9800 . ?
C32_5^b H32E_5^b 0.9800 . ?
C32_5^b H32F_5^b 0.9800 . ?
C33_5^b C35_5^b 1.53(3) . ?
C33_5^b C34_5^b 1.54(3) . ?
C33_5^b C36_5^b 1.54(3) . ?
C34_5^b H34D_5^b 0.9800 . ?
C34_5^b H34E_5^b 0.9800 . ?
C34_5^b H34F_5^b 0.9800 . ?
C35_5^b H35D_5^b 0.9800 . ?
C35_5^b H35E_5^b 0.9800 . ?
C35_5^b H35F_5^b 0.9800 . ?
C36_5^b H36D_5^b 0.9800 . ?
C36_5^b H36E_5^b 0.9800 . ?
C36_5^b H36F_5^b 0.9800 . ?
O1_6 C2_6 1.251(13) . ?
C2_6 N3_6 1.355(15) . ?
C2_6 C7_6 1.412(15) . ?
N3_6 C4_6 1.360(15) . ?
N3_6 H3_6 0.8800 . ?
C4_6 N5_6 1.298(15) . ?
C4_6 N11_6 1.355(17) . ?
N5_6 C6_6 1.365(15) . ?
C6_6 C7_6 1.359(16) . ?
C6_6 N10_6 1.391(14) . ?
C7_6 N8_6 1.375(15) . ?
N8_6 C9_6 1.309(13) . ?
C9_6 N10_6 1.422(15) . ?
C9_6 C12_6 1.476(15) . ?
N10_6 C18_6 1.462(15) . ?
N11_6 H11A_6 0.8800 . ?
N11_6 H11B_6 0.8800 . ?
C12_6 C13_6 1.352(16) . ?
C12_6 C17_6 1.410(15) . ?
C13_6 C14_6 1.365(17) . ?
C13_6 H13_6 0.9500 . ?
C14_6 C15_6 1.395(17) . ?
C14_6 H14_6 0.9500 . ?
C15_6 C16_6 1.351(19) . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.374(18) . ?
C16_6 H16_6 0.9500 . ?
C17_6 H17_6 0.9500 . ?
C18_6 O19_6 1.444(16) . ?
C18_6 C22_6 1.53(2) . ?
C18_6 H18_6 1.0000 . ?
O19_6 C20_6 1.457(18) . ?
C20_6 C28_6 1.50(2) . ?
C20_6 C21_6 1.54(2) . ?
C20_6 H20_6 1.0000 . ?
C21_6 O25_6 1.420(18) . ?
C21_6 C22_6 1.52(2) . ?
C21_6 H21_6 1.0000 . ?
C22_6 O23_6 1.367(18) . ?
C22_6 H22_6 1.0000 . ?
O23_6 C24_6 1.47(2) . ?
C24_6 O25_6 1.40(2) . ?
C24_6 C27_6 1.47(2) . ?
C24_6 C26_6 1.50(2) . ?
C26_6 H26A_6 0.9800 . ?
C26_6 H26B_6 0.9800 . ?
C26_6 H26C_6 0.9800 . ?
C27_6 H27A_6 0.9800 . ?
C27_6 H27B_6 0.9800 . ?
C27_6 H27C_6 0.9800 . ?
C28_6 O29_6 1.435(19) . ?
C28_6 H28A_6 0.9900 . ?
C28_6 H28B_6 0.9900 . ?
Si30_6 O29_6 1.551(17) . ?
Si30_6 C33_6 1.86(2) . ?
Si30_6 C32_6 1.86(2) . ?
Si30_6 C31_6 1.94(3) . ?
C31_6 H31A_6 0.9800 . ?
C31_6 H31B_6 0.9800 . ?
C31_6 H31C_6 0.9800 . ?
C32_6 H32A_6 0.9800 . ?
C32_6 H32B_6 0.9800 . ?
C32_6 H32C_6 0.9800 . ?
C33_6 C34_6 1.52(3) . ?
C33_6 C35_6 1.57(3) . ?
C33_6 C36_6 1.58(3) . ?
C34_6 H34A_6 0.9800 . ?
C34_6 H34B_6 0.9800 . ?
C34_6 H34C_6 0.9800 . ?
C35_6 H35A_6 0.9800 . ?
C35_6 H35B_6 0.9800 . ?
C35_6 H35C_6 0.9800 . ?
C36_6 H36A_6 0.9800 . ?
C36_6 H36B_6 0.9800 . ?
C36_6 H36C_6 0.9800 . ?
O1_7 C2_7 1.241(14) . ?
C2_7 N3_7 1.369(14) . ?
C2_7 C7_7 1.427(16) . ?
N3_7 C4_7 1.328(14) . ?
N3_7 H3_7 0.8800 . ?
C4_7 N11_7 1.348(15) . ?
C4_7 N5_7 1.356(15) . ?
N5_7 C6_7 1.336(15) . ?
C6_7 C7_7 1.366(16) . ?
C6_7 N10_7 1.382(16) . ?
C7_7 N8_7 1.388(15) . ?
N8_7 C9_7 1.290(17) . ?
C9_7 N10_7 1.408(17) . ?
C9_7 C12_7 1.508(18) . ?
N10_7 C18_7 1.446(18) . ?
N11_7 H11A_7 0.8800 . ?
N11_7 H11B_7 0.8800 . ?
C12_7 C13_7 1.36(2) . ?
C12_7 C17_7 1.37(2) . ?
C13_7 C14_7 1.38(2) . ?
C13_7 H13_7 0.9500 . ?
C14_7 C15_7 1.37(2) . ?
C14_7 H14_7 0.9500 . ?
C15_7 C16_7 1.37(2) . ?
C15_7 H15_7 0.9500 . ?
C16_7 C17_7 1.45(2) . ?
C16_7 H16_7 0.9500 . ?
C17_7 H17_7 0.9500 . ?
C18_7 O19_7 1.37(2) . ?
C18_7 C22_7 1.50(2) . ?
C18_7 H18_7 1.0000 . ?
O19_7 C20_7 1.39(2) . ?
C20_7 C28_7 1.48(2) . ?
C20_7 C21_7 1.51(2) . ?
C20_7 H20_7 1.0000 . ?
C21_7 O25_7 1.45(2) . ?
C21_7 C22_7 1.57(2) . ?
C21_7 H21_7 1.0000 . ?
C22_7 O23_7 1.39(2) . ?
C22_7 H22_7 1.0000 . ?
O23_7 C24_7 1.44(2) . ?
C24_7 O25_7 1.44(2) . ?
C24_7 C27_7 1.48(2) . ?
C24_7 C26_7 1.51(2) . ?
C26_7 H26A_7 0.9800 . ?
C26_7 H26B_7 0.9800 . ?
C26_7 H26C_7 0.9800 . ?
C27_7 H27A_7 0.9800 . ?
C27_7 H27B_7 0.9800 . ?
C27_7 H27C_7 0.9800 . ?
C28_7 O29_7 1.44(2) . ?
C28_7 H28A_7 0.9900 . ?
C28_7 H28B_7 0.9900 . ?
Si30_7 O29_7 1.60(2) . ?
Si30_7 C31_7 1.87(2) . ?
Si30_7 C33_7 1.89(2) . ?
Si30_7 C32_7 1.92(2) . ?
C31_7 H31A_7 0.9800 . ?
C31_7 H31B_7 0.9800 . ?
C31_7 H31C_7 0.9800 . ?
C32_7 H32A_7 0.9800 . ?
C32_7 H32B_7 0.9800 . ?
C32_7 H32C_7 0.9800 . ?
C33_7 C35_7 1.53(2) . ?
C33_7 C36_7 1.54(3) . ?
C33_7 C34_7 1.57(3) . ?
C34_7 H34A_7 0.9800 . ?
C34_7 H34B_7 0.9800 . ?
C34_7 H34C_7 0.9800 . ?
C35_7 H35A_7 0.9800 . ?
C35_7 H35B_7 0.9800 . ?
C35_7 H35C_7 0.9800 . ?
C36_7 H36A_7 0.9800 . ?
C36_7 H36B_7 0.9800 . ?
C36_7 H36C_7 0.9800 . ?
O1_8 C2_8 1.260(12) . ?
C2_8 N3_8 1.383(14) . ?
C2_8 C7_8 1.409(14) . ?
N3_8 C4_8 1.381(14) . ?
N3_8 H3_8 0.8800 . ?
C4_8 N5_8 1.308(13) . ?
C4_8 N11_8 1.358(14) . ?
N5_8 C6_8 1.362(14) . ?
C6_8 C7_8 1.357(15) . ?
C6_8 N10_8 1.398(13) . ?
C7_8 N8_8 1.378(14) . ?
N8_8 C9_8 1.308(15) . ?
C9_8 N10_8 1.399(15) . ?
C9_8 C12_8 1.493(16) . ?
N10_8 C18_8 1.478(14) . ?
N11_8 H11A_8 0.8800 . ?
N11_8 H11B_8 0.8800 . ?
C12_8 C13_8 1.38(2) . ?
C12_8 C17_8 1.39(2) . ?
C13_8 C14_8 1.41(2) . ?
C13_8 H13_8 0.9500 . ?
C14_8 C15_8 1.38(2) . ?
C14_8 H14_8 0.9500 . ?
C15_8 C16_8 1.36(2) . ?
C15_8 H15_8 0.9500 . ?
C16_8 C17_8 1.40(2) . ?
C16_8 H16_8 0.9500 . ?
C17_8 H17_8 0.9500 . ?
C18_8 O19_8 1.378(14) . ?
C18_8 C22_8 1.541(17) . ?
C18_8 H18_8 1.0000 . ?
O19_8 C20_8 1.418(16) . ?
C20_8 C21_8 1.515(19) . ?
C20_8 C28_8 1.533(18) . ?
C20_8 H20_8 1.0000 . ?
C21_8 O25_8 1.427(15) . ?
C21_8 C22_8 1.550(17) . ?
C21_8 H21_8 1.0000 . ?
C22_8 O23_8 1.440(14) . ?
C22_8 H22_8 1.0000 . ?
O23_8 C24_8 1.388(18) . ?
C24_8 O25_8 1.397(19) . ?
C24_8 C26_8 1.52(2) . ?
C24_8 C27_8 1.542(17) . ?
C26_8 H26A_8 0.9800 . ?
C26_8 H26B_8 0.9800 . ?
C26_8 H26C_8 0.9800 . ?
C27_8 H27A_8 0.9800 . ?
C27_8 H27B_8 0.9800 . ?
C27_8 H27C_8 0.9800 . ?
C28_8 O29_8 1.428(18) . ?
C28_8 H28A_8 0.9900 . ?
C28_8 H28B_8 0.9900 . ?
Si30_8 O29_8 1.656(12) . ?
Si30_8 C33_8 1.824(18) . ?
Si30_8 C31_8 1.862(19) . ?
Si30_8 C32_8 1.911(19) . ?
C31_8 H31A_8 0.9800 . ?
C31_8 H31B_8 0.9800 . ?
C31_8 H31C_8 0.9800 . ?
C32_8 H32A_8 0.9800 . ?
C32_8 H32B_8 0.9800 . ?
C32_8 H32C_8 0.9800 . ?
C33_8 C34_8 1.55(2) . ?
C33_8 C36_8 1.56(2) . ?
C33_8 C35_8 1.61(2) . ?
C34_8 H34A_8 0.9800 . ?
C34_8 H34B_8 0.9800 . ?
C34_8 H34C_8 0.9800 . ?
C35_8 H35A_8 0.9800 . ?
C35_8 H35B_8 0.9800 . ?
C35_8 H35C_8 0.9800 . ?
C36_8 H36A_8 0.9800 . ?
C36_8 H36B_8 0.9800 . ?
C36_8 H36C_8 0.9800 . ?
O_11 C_11 1.30(2) . ?
O_12 C_12 1.27(2) . ?
O_13 C_13 1.39(2) . ?
C2_21 C1_21 1.46(2) . ?
C1_21 N_21 1.20(2) . ?
C2_22 C1_22 1.43(2) . ?
C1_22 N_22 1.105(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_3 Rb1 O1_5 153.6(3) . . ?
O1_3 Rb1 O1_1 116.2(3) . . ?
O1_5 Rb1 O1_1 70.6(3) . . ?
O1_3 Rb1 O1_6 129.7(3) . . ?
O1_5 Rb1 O1_6 74.2(2) . . ?
O1_1 Rb1 O1_6 86.8(3) . . ?
O1_3 Rb1 O1_8 86.4(3) . . ?
O1_5 Rb1 O1_8 71.6(3) . . ?
O1_1 Rb1 O1_8 128.8(3) . . ?
O1_6 Rb1 O1_8 114.2(3) . . ?
O1_3 Rb1 O1_4 72.5(3) . . ?
O1_5 Rb1 O1_4 86.6(3) . . ?
O1_1 Rb1 O1_4 72.6(3) . . ?
O1_6 Rb1 O1_4 155.7(3) . . ?
O1_8 Rb1 O1_4 72.0(3) . . ?
O1_3 Rb1 O1_7 71.6(3) . . ?
O1_5 Rb1 O1_7 113.7(3) . . ?
O1_1 Rb1 O1_7 155.4(3) . . ?
O1_6 Rb1 O1_7 72.0(3) . . ?
O1_8 Rb1 O1_7 73.0(3) . . ?
O1_4 Rb1 O1_7 130.7(3) . . ?
O1_3 Rb1 O1_2 74.5(3) . . ?
O1_5 Rb1 O1_2 130.0(2) . . ?
O1_1 Rb1 O1_2 73.0(3) . . ?
O1_6 Rb1 O1_2 70.7(3) . . ?
O1_8 Rb1 O1_2 156.6(3) . . ?
O1_4 Rb1 O1_2 113.5(3) . . ?
O1_7 Rb1 O1_2 87.9(3) . . ?
O1_3 Rb1 C2_6 114.0(3) . . ?
O1_5 Rb1 C2_6 90.3(3) . . ?
O1_1 Rb1 C2_6 92.3(3) . . ?
O1_6 Rb1 C2_6 16.1(3) . . ?
O1_8 Rb1 C2_6 120.9(3) . . ?
O1_4 Rb1 C2_6 164.8(3) . . ?
O1_7 Rb1 C2_6 64.0(3) . . ?
O1_2 Rb1 C2_6 58.2(3) . . ?
O1_3 Rb1 C2_7 59.0(3) . . ?
O1_5 Rb1 C2_7 119.9(3) . . ?
O1_1 Rb1 C2_7 166.3(3) . . ?
O1_6 Rb1 C2_7 87.9(3) . . ?
O1_8 Rb1 C2_7 64.8(3) . . ?
O1_4 Rb1 C2_7 115.0(3) . . ?
O1_7 Rb1 C2_7 15.9(3) . . ?
O1_2 Rb1 C2_7 93.3(3) . . ?
C2_6 Rb1 C2_7 79.4(3) . . ?
O1_3 Rb1 C2_4 63.8(3) . . ?
O1_5 Rb1 C2_4 92.0(3) . . ?
O1_1 Rb1 C2_4 88.1(3) . . ?
O1_6 Rb1 C2_4 166.2(3) . . ?
O1_8 Rb1 C2_4 60.3(3) . . ?
O1_4 Rb1 C2_4 15.5(3) . . ?
O1_7 Rb1 C2_4 115.3(3) . . ?
O1_2 Rb1 C2_4 119.8(3) . . ?
C2_6 Rb1 C2_4 177.7(3) . . ?
C2_7 Rb1 C2_4 99.8(3) . . ?
O1_3 Rb1 C2_1 121.1(4) . . ?
O1_5 Rb1 C2_1 59.0(3) . . ?
O1_1 Rb1 C2_1 15.6(3) . . ?
O1_6 Rb1 C2_1 93.3(3) . . ?
O1_8 Rb1 C2_1 113.3(3) . . ?
O1_4 Rb1 C2_1 63.7(3) . . ?
O1_7 Rb1 C2_1 165.2(3) . . ?
O1_2 Rb1 C2_1 88.5(3) . . ?
C2_6 Rb1 C2_1 102.1(3) . . ?
C2_7 Rb1 C2_1 178.1(3) . . ?
C2_4 Rb1 C2_1 78.8(3) . . ?
C2_1 O1_1 Rb1 127.6(8) . . ?
O1_1 C2_1 N3_1 121.2(12) . . ?
O1_1 C2_1 C7_1 126.2(12) . . ?
N3_1 C2_1 C7_1 112.3(11) . . ?
O1_1 C2_1 Rb1 36.8(6) . . ?
N3_1 C2_1 Rb1 91.2(7) . . ?
C7_1 C2_1 Rb1 144.1(11) . . ?
C2_1 N3_1 C4_1 127.4(11) . . ?
C2_1 N3_1 H3_1 116.3 . . ?
C4_1 N3_1 H3_1 116.3 . . ?
N11_1 C4_1 N5_1 120.3(12) . . ?
N11_1 C4_1 N3_1 119.4(12) . . ?
N5_1 C4_1 N3_1 120.2(12) . . ?
C4_1 N5_1 C6_1 113.9(11) . . ?
N10_1 C6_1 N5_1 127.5(12) . . ?
N10_1 C6_1 C7_1 105.5(11) . . ?
N5_1 C6_1 C7_1 126.9(12) . . ?
C6_1 C7_1 N8_1 111.7(11) . . ?
C6_1 C7_1 C2_1 118.8(12) . . ?
N8_1 C7_1 C2_1 129.4(11) . . ?
C9_1 N8_1 C7_1 103.4(10) . . ?
N8_1 C9_1 N10_1 112.6(11) . . ?
N8_1 C9_1 C12_1 120.9(11) . . ?
N10_1 C9_1 C12_1 126.4(11) . . ?
C6_1 N10_1 C9_1 106.7(10) . . ?
C6_1 N10_1 C18_1 127.6(12) . . ?
C9_1 N10_1 C18_1 125.7(12) . . ?
C4_1 N11_1 H11A_1 120.0 . . ?
C4_1 N11_1 H11B_1 120.0 . . ?
H11A_1 N11_1 H11B_1 120.0 . . ?
C13_1 C12_1 C17_1 119.0(13) . . ?
C13_1 C12_1 C9_1 119.6(12) . . ?
C17_1 C12_1 C9_1 121.3(14) . . ?
C12_1 C13_1 C14_1 121.7(13) . . ?
C12_1 C13_1 H13_1 119.2 . . ?
C14_1 C13_1 H13_1 119.2 . . ?
C13_1 C14_1 C15_1 117.3(15) . . ?
C13_1 C14_1 H14_1 121.4 . . ?
C15_1 C14_1 H14_1 121.3 . . ?
C16_1 C15_1 C14_1 121.0(15) . . ?
C16_1 C15_1 H15_1 119.5 . . ?
C14_1 C15_1 H15_1 119.5 . . ?
C15_1 C16_1 C17_1 120.1(16) . . ?
C15_1 C16_1 H16_1 119.9 . . ?
C17_1 C16_1 H16_1 119.9 . . ?
C12_1 C17_1 C16_1 120.8(16) . . ?
C12_1 C17_1 H17_1 119.6 . . ?
C16_1 C17_1 H17_1 119.6 . . ?
O19_1 C18_1 N10_1 108.7(12) . . ?
O19_1 C18_1 C22_1 109.6(12) . . ?
N10_1 C18_1 C22_1 115.2(12) . . ?
O19_1 C18_1 H18_1 107.7 . . ?
N10_1 C18_1 H18_1 107.7 . . ?
C22_1 C18_1 H18_1 107.7 . . ?
C18_1 O19_1 C20_1 111.3(11) . . ?
O19_1 C20_1 C28_1 108.8(13) . . ?
O19_1 C20_1 C21_1 108.6(12) . . ?
C28_1 C20_1 C21_1 111.8(16) . . ?
O19_1 C20_1 H20_1 109.2 . . ?
C28_1 C20_1 H20_1 109.2 . . ?
C21_1 C20_1 H20_1 109.2 . . ?
O25_1 C21_1 C22_1 106.2(13) . . ?
O25_1 C21_1 C20_1 114.4(14) . . ?
C22_1 C21_1 C20_1 104.4(13) . . ?
O25_1 C21_1 H21_1 110.6 . . ?
C22_1 C21_1 H21_1 110.6 . . ?
C20_1 C21_1 H21_1 110.6 . . ?
O23_1 C22_1 C18_1 115.2(13) . . ?
O23_1 C22_1 C21_1 105.4(11) . . ?
C18_1 C22_1 C21_1 105.9(12) . . ?
O23_1 C22_1 H22_1 110.0 . . ?
C18_1 C22_1 H22_1 110.0 . . ?
C21_1 C22_1 H22_1 110.0 . . ?
C22_1 O23_1 C24_1 106.9(12) . . ?
O25_1 C24_1 O23_1 104.9(12) . . ?
O25_1 C24_1 C27_1 107.0(16) . . ?
O23_1 C24_1 C27_1 109.1(15) . . ?
O25_1 C24_1 C26_1 112.7(17) . . ?
O23_1 C24_1 C26_1 108.7(16) . . ?
C27_1 C24_1 C26_1 114.0(17) . . ?
C21_1 O25_1 C24_1 109.1(13) . . ?
C24_1 C26_1 H26A_1 109.5 . . ?
C24_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C24_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C24_1 C27_1 H27A_1 109.5 . . ?
C24_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C24_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
O29_1 C28_1 C20_1 109.4(14) . . ?
O29_1 C28_1 H28A_1 109.8 . . ?
C20_1 C28_1 H28A_1 109.8 . . ?
O29_1 C28_1 H28B_1 109.8 . . ?
C20_1 C28_1 H28B_1 109.8 . . ?
H28A_1 C28_1 H28B_1 108.3 . . ?
C28_1 O29_1 Si30_1 131.5(13) . . ?
O29_1 Si30_1 C33_1 104.5(12) . . ?
O29_1 Si30_1 C32_1 113.7(15) . . ?
C33_1 Si30_1 C32_1 115.0(15) . . ?
O29_1 Si30_1 C31_1 109.2(14) . . ?
C33_1 Si30_1 C31_1 106.7(16) . . ?
C32_1 Si30_1 C31_1 107.5(19) . . ?
Si30_1 C31_1 H31A_1 109.5 . . ?
Si30_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
Si30_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
Si30_1 C32_1 H32A_1 109.5 . . ?
Si30_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
Si30_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C36_1 C33_1 C34_1 113(3) . . ?
C36_1 C33_1 C35_1 107(2) . . ?
C34_1 C33_1 C35_1 107(3) . . ?
C36_1 C33_1 Si30_1 110.8(18) . . ?
C34_1 C33_1 Si30_1 112(2) . . ?
C35_1 C33_1 Si30_1 107(2) . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C33_1 C35_1 H35A_1 109.5 . . ?
C33_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C33_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C33_1 C36_1 H36A_1 109.5 . . ?
C33_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C33_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C2_2 O1_2 Rb1 130.0(8) . . ?
O1_2 C2_2 N3_2 119.7(11) . . ?
O1_2 C2_2 C7_2 127.1(11) . . ?
N3_2 C2_2 C7_2 113.2(10) . . ?
C2_2 N3_2 C4_2 124.1(10) . . ?
C2_2 N3_2 H3_2 117.9 . . ?
C4_2 N3_2 H3_2 117.9 . . ?
N5_2 C4_2 N11_2 117.8(10) . . ?
N5_2 C4_2 N3_2 124.5(11) . . ?
N11_2 C4_2 N3_2 117.6(11) . . ?
C4_2 N5_2 C6_2 111.1(10) . . ?
N5_2 C6_2 C7_2 128.3(11) . . ?
N5_2 C6_2 N10_2 125.2(10) . . ?
C7_2 C6_2 N10_2 106.5(10) . . ?
C6_2 C7_2 C2_2 118.6(11) . . ?
C6_2 C7_2 N8_2 111.7(10) . . ?
C2_2 C7_2 N8_2 129.7(10) . . ?
C9_2 N8_2 C7_2 102.5(10) . . ?
N8_2 C9_2 N10_2 114.7(10) . . ?
N8_2 C9_2 C12_2 122.6(11) . . ?
N10_2 C9_2 C12_2 122.7(10) . . ?
C6_2 N10_2 C9_2 104.6(9) . . ?
C6_2 N10_2 C18_2 129.5(10) . . ?
C9_2 N10_2 C18_2 125.5(10) . . ?
C4_2 N11_2 H11A_2 120.0 . . ?
C4_2 N11_2 H11B_2 120.0 . . ?
H11A_2 N11_2 H11B_2 120.0 . . ?
C13_2 C12_2 C17_2 122.3(15) . . ?
C13_2 C12_2 C9_2 116.2(14) . . ?
C17_2 C12_2 C9_2 121.5(15) . . ?
C12_2 C13_2 C14_2 122.8(18) . . ?
C12_2 C13_2 H13_2 118.6 . . ?
C14_2 C13_2 H13_2 118.6 . . ?
C15_2 C14_2 C13_2 115.1(19) . . ?
C15_2 C14_2 H14_2 122.4 . . ?
C13_2 C14_2 H14_2 122.4 . . ?
C14_2 C15_2 C16_2 123.4(19) . . ?
C14_2 C15_2 H15_2 118.3 . . ?
C16_2 C15_2 H15_2 118.3 . . ?
C17_2 C16_2 C15_2 120(2) . . ?
C17_2 C16_2 H16_2 120.2 . . ?
C15_2 C16_2 H16_2 120.2 . . ?
C12_2 C17_2 C16_2 116.8(18) . . ?
C12_2 C17_2 H17_2 121.6 . . ?
C16_2 C17_2 H17_2 121.6 . . ?
O19_2 C18_2 N10_2 109.6(10) . . ?
O19_2 C18_2 C22_2 105.4(10) . . ?
N10_2 C18_2 C22_2 114.7(10) . . ?
O19_2 C18_2 H18_2 109.0 . . ?
N10_2 C18_2 H18_2 109.0 . . ?
C22_2 C18_2 H18_2 109.0 . . ?
C18_2 O19_2 C20_2 111.2(9) . . ?
O19_2 C20_2 C21_2 106.9(10) . . ?
O19_2 C20_2 C28_2 109.3(11) . . ?
C21_2 C20_2 C28_2 113.9(12) . . ?
O19_2 C20_2 H20_2 108.9 . . ?
C21_2 C20_2 H20_2 108.9 . . ?
C28_2 C20_2 H20_2 108.9 . . ?
O25_2 C21_2 C20_2 114.9(11) . . ?
O25_2 C21_2 C22_2 106.3(10) . . ?
C20_2 C21_2 C22_2 106.5(11) . . ?
O25_2 C21_2 H21_2 109.6 . . ?
C20_2 C21_2 H21_2 109.6 . . ?
C22_2 C21_2 H21_2 109.6 . . ?
O23_2 C22_2 C21_2 105.6(9) . . ?
O23_2 C22_2 C18_2 112.3(12) . . ?
C21_2 C22_2 C18_2 107.1(10) . . ?
O23_2 C22_2 H22_2 110.6 . . ?
C21_2 C22_2 H22_2 110.6 . . ?
C18_2 C22_2 H22_2 110.6 . . ?
C24_2 O23_2 C22_2 107.5(10) . . ?
O23_2 C24_2 O25_2 108.2(11) . . ?
O23_2 C24_2 C27_2 102.8(15) . . ?
O25_2 C24_2 C27_2 105.7(15) . . ?
O23_2 C24_2 C26_2 112.1(18) . . ?
O25_2 C24_2 C26_2 106.5(18) . . ?
C27_2 C24_2 C26_2 121(2) . . ?
C21_2 O25_2 C24_2 107.0(10) . . ?
C24_2 C26_2 H26A_2 109.5 . . ?
C24_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C24_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C24_2 C27_2 H27A_2 109.5 . . ?
C24_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
C24_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
O29_2 C28_2 C20_2 110.2(12) . . ?
O29_2 C28_2 H28A_2 109.6 . . ?
C20_2 C28_2 H28A_2 109.6 . . ?
O29_2 C28_2 H28B_2 109.6 . . ?
C20_2 C28_2 H28B_2 109.6 . . ?
H28A_2 C28_2 H28B_2 108.1 . . ?
C28_2 O29_2 Si30_2 125.1(9) . . ?
O29_2 Si30_2 C32_2 111.3(11) . . ?
O29_2 Si30_2 C33_2 105.9(8) . . ?
C32_2 Si30_2 C33_2 107.5(11) . . ?
O29_2 Si30_2 C31_2 108.6(6) . . ?
C32_2 Si30_2 C31_2 111.8(10) . . ?
C33_2 Si30_2 C31_2 111.6(9) . . ?
Si30_2 C31_2 H31A_2 109.5 . . ?
Si30_2 C31_2 H31B_2 109.5 . . ?
H31A_2 C31_2 H31B_2 109.5 . . ?
Si30_2 C31_2 H31C_2 109.5 . . ?
H31A_2 C31_2 H31C_2 109.5 . . ?
H31B_2 C31_2 H31C_2 109.5 . . ?
Si30_2 C32_2 H32A_2 109.5 . . ?
Si30_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
Si30_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C36_2 C33_2 C34_2 107.1(14) . . ?
C36_2 C33_2 C35_2 112(2) . . ?
C34_2 C33_2 C35_2 108(2) . . ?
C36_2 C33_2 Si30_2 116.6(18) . . ?
C34_2 C33_2 Si30_2 108.0(13) . . ?
C35_2 C33_2 Si30_2 104.8(14) . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C33_2 C35_2 H35A_2 109.5 . . ?
C33_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35B_2 109.5 . . ?
C33_2 C35_2 H35C_2 109.5 . . ?
H35A_2 C35_2 H35C_2 109.5 . . ?
H35B_2 C35_2 H35C_2 109.5 . . ?
C33_2 C36_2 H36A_2 109.5 . . ?
C33_2 C36_2 H36B_2 109.5 . . ?
H36A_2 C36_2 H36B_2 109.5 . . ?
C33_2 C36_2 H36C_2 109.5 . . ?
H36A_2 C36_2 H36C_2 109.5 . . ?
H36B_2 C36_2 H36C_2 109.5 . . ?
C2_3 O1_3 Rb1 131.3(8) . . ?
O1_3 C2_3 N3_3 122.1(11) . . ?
O1_3 C2_3 C7_3 123.7(11) . . ?
N3_3 C2_3 C7_3 114.0(11) . . ?
O1_3 C2_3 Rb1 33.8(6) . . ?
N3_3 C2_3 Rb1 91.2(7) . . ?
C7_3 C2_3 Rb1 148.2(9) . . ?
C2_3 N3_3 C4_3 124.5(11) . . ?
C2_3 N3_3 H3_3 117.8 . . ?
C4_3 N3_3 H3_3 117.8 . . ?
N5_3 C4_3 N11_3 119.8(12) . . ?
N5_3 C4_3 N3_3 123.8(12) . . ?
N11_3 C4_3 N3_3 116.5(11) . . ?
C4_3 N5_3 C6_3 112.1(11) . . ?
N5_3 C6_3 C7_3 129.2(11) . . ?
N5_3 C6_3 N10_3 126.5(12) . . ?
C7_3 C6_3 N10_3 104.2(10) . . ?
C6_3 C7_3 N8_3 112.6(10) . . ?
C6_3 C7_3 C2_3 116.0(11) . . ?
N8_3 C7_3 C2_3 131.2(12) . . ?
C9_3 N8_3 C7_3 104.4(11) . . ?
N8_3 C9_3 N10_3 112.5(11) . . ?
N8_3 C9_3 C12_3 120.9(13) . . ?
N10_3 C9_3 C12_3 126.6(13) . . ?
C6_3 N10_3 C9_3 106.3(10) . . ?
C6_3 N10_3 C18_3 127.0(12) . . ?
C9_3 N10_3 C18_3 126.6(12) . . ?
C4_3 N11_3 H11A_3 120.0 . . ?
C4_3 N11_3 H11B_3 120.0 . . ?
H11A_3 N11_3 H11B_3 120.0 . . ?
C17_3 C12_3 C13_3 122.3(15) . . ?
C17_3 C12_3 C9_3 120.7(16) . . ?
C13_3 C12_3 C9_3 117.0(15) . . ?
C12_3 C13_3 C14_3 120.1(17) . . ?
C12_3 C13_3 H13_3 119.9 . . ?
C14_3 C13_3 H13_3 119.9 . . ?
C15_3 C14_3 C13_3 118.5(19) . . ?
C15_3 C14_3 H14_3 120.7 . . ?
C13_3 C14_3 H14_3 120.7 . . ?
C14_3 C15_3 C16_3 122.4(18) . . ?
C14_3 C15_3 H15_3 118.8 . . ?
C16_3 C15_3 H15_3 118.8 . . ?
C15_3 C16_3 C17_3 116.0(18) . . ?
C15_3 C16_3 H16_3 122.0 . . ?
C17_3 C16_3 H16_3 122.0 . . ?
C12_3 C17_3 C16_3 119.7(17) . . ?
C12_3 C17_3 H17_3 120.2 . . ?
C16_3 C17_3 H17_3 120.2 . . ?
O19_3 C18_3 N10_3 109.5(16) . . ?
O19_3 C18_3 C22_3 105.3(13) . . ?
N10_3 C18_3 C22_3 115.9(13) . . ?
O19_3 C18_3 H18_3 108.6 . . ?
N10_3 C18_3 H18_3 108.6 . . ?
C22_3 C18_3 H18_3 108.6 . . ?
C18_3 O19_3 C20_3 112.3(15) . . ?
O19_3 C20_3 C28_3 101.3(18) . . ?
O19_3 C20_3 C21_3 106.0(15) . . ?
C28_3 C20_3 C21_3 120(2) . . ?
O19_3 C20_3 H20_3 109.5 . . ?
C28_3 C20_3 H20_3 109.5 . . ?
C21_3 C20_3 H20_3 109.5 . . ?
O25_3 C21_3 C22_3 105.9(14) . . ?
O25_3 C21_3 C20_3 111.3(17) . . ?
C22_3 C21_3 C20_3 105.4(14) . . ?
O25_3 C21_3 H21_3 111.3 . . ?
C22_3 C21_3 H21_3 111.3 . . ?
C20_3 C21_3 H21_3 111.3 . . ?
O23_3 C22_3 C21_3 104.6(12) . . ?
O23_3 C22_3 C18_3 110.5(14) . . ?
C21_3 C22_3 C18_3 106.3(15) . . ?
O23_3 C22_3 H22_3 111.7 . . ?
C21_3 C22_3 H22_3 111.7 . . ?
C18_3 C22_3 H22_3 111.7 . . ?
C24_3 O23_3 C22_3 109.3(13) . . ?
O23_3 C24_3 O25_3 109.5(14) . . ?
O23_3 C24_3 C26_3 111(2) . . ?
O25_3 C24_3 C26_3 121(2) . . ?
O23_3 C24_3 C27_3 106(2) . . ?
O25_3 C24_3 C27_3 105(2) . . ?
C26_3 C24_3 C27_3 103(2) . . ?
C21_3 O25_3 C24_3 110.2(13) . . ?
C24_3 C26_3 H26A_3 109.5 . . ?
C24_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
C24_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C24_3 C27_3 H27A_3 109.5 . . ?
C24_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
C24_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
O29_3 C28_3 C20_3 108(2) . . ?
O29_3 C28_3 H28A_3 110.0 . . ?
C20_3 C28_3 H28A_3 110.0 . . ?
O29_3 C28_3 H28B_3 110.0 . . ?
C20_3 C28_3 H28B_3 110.0 . . ?
H28A_3 C28_3 H28B_3 108.4 . . ?
O29_3 Si30_3 C33_3 104.4(13) . . ?
O29_3 Si30_3 C32_3 111.3(17) . . ?
C33_3 Si30_3 C32_3 111.1(15) . . ?
O29_3 Si30_3 C31_3 107.0(14) . . ?
C33_3 Si30_3 C31_3 115.4(15) . . ?
C32_3 Si30_3 C31_3 107.7(18) . . ?
C28_3 O29_3 Si30_3 123(2) . . ?
Si30_3 C31_3 H31A_3 109.5 . . ?
Si30_3 C31_3 H31B_3 109.5 . . ?
H31A_3 C31_3 H31B_3 109.5 . . ?
Si30_3 C31_3 H31C_3 109.5 . . ?
H31A_3 C31_3 H31C_3 109.5 . . ?
H31B_3 C31_3 H31C_3 109.5 . . ?
Si30_3 C32_3 H32A_3 109.5 . . ?
Si30_3 C32_3 H32B_3 109.5 . . ?
H32A_3 C32_3 H32B_3 109.5 . . ?
Si30_3 C32_3 H32C_3 109.5 . . ?
H32A_3 C32_3 H32C_3 109.5 . . ?
H32B_3 C32_3 H32C_3 109.5 . . ?
C36_3 C33_3 C34_3 114(3) . . ?
C36_3 C33_3 C35_3 111(2) . . ?
C34_3 C33_3 C35_3 107(2) . . ?
C36_3 C33_3 Si30_3 106(2) . . ?
C34_3 C33_3 Si30_3 113.5(19) . . ?
C35_3 C33_3 Si30_3 106(2) . . ?
C33_3 C34_3 H34A_3 109.5 . . ?
C33_3 C34_3 H34B_3 109.5 . . ?
H34A_3 C34_3 H34B_3 109.5 . . ?
C33_3 C34_3 H34C_3 109.5 . . ?
H34A_3 C34_3 H34C_3 109.5 . . ?
H34B_3 C34_3 H34C_3 109.5 . . ?
C33_3 C35_3 H35A_3 109.5 . . ?
C33_3 C35_3 H35B_3 109.5 . . ?
H35A_3 C35_3 H35B_3 109.5 . . ?
C33_3 C35_3 H35C_3 109.5 . . ?
H35A_3 C35_3 H35C_3 109.5 . . ?
H35B_3 C35_3 H35C_3 109.5 . . ?
C33_3 C36_3 H36A_3 109.5 . . ?
C33_3 C36_3 H36B_3 109.5 . . ?
H36A_3 C36_3 H36B_3 109.5 . . ?
C33_3 C36_3 H36C_3 109.5 . . ?
H36A_3 C36_3 H36C_3 109.5 . . ?
H36B_3 C36_3 H36C_3 109.5 . . ?
C2_4 O1_4 Rb1 126.7(8) . . ?
O1_4 C2_4 N3_4 121.3(11) . . ?
O1_4 C2_4 C7_4 128.3(13) . . ?
N3_4 C2_4 C7_4 110.4(11) . . ?
O1_4 C2_4 Rb1 37.8(6) . . ?
N3_4 C2_4 Rb1 90.4(7) . . ?
C7_4 C2_4 Rb1 149.8(9) . . ?
C4_4 N3_4 C2_4 126.4(11) . . ?
C4_4 N3_4 H3_4 116.8 . . ?
C2_4 N3_4 H3_4 116.8 . . ?
N5_4 C4_4 N3_4 123.0(13) . . ?
N5_4 C4_4 N11_4 117.3(13) . . ?
N3_4 C4_4 N11_4 119.7(12) . . ?
C6_4 N5_4 C4_4 112.5(12) . . ?
N5_4 C6_4 N10_4 126.1(12) . . ?
N5_4 C6_4 C7_4 127.8(12) . . ?
N10_4 C6_4 C7_4 106.0(11) . . ?
N8_4 C7_4 C6_4 110.3(11) . . ?
N8_4 C7_4 C2_4 129.9(12) . . ?
C6_4 C7_4 C2_4 119.8(12) . . ?
C9_4 N8_4 C7_4 105.5(12) . . ?
N8_4 C9_4 N10_4 112.2(12) . . ?
N8_4 C9_4 C12_4 122.3(14) . . ?
N10_4 C9_4 C12_4 125.3(13) . . ?
C6_4 N10_4 C9_4 105.9(10) . . ?
C6_4 N10_4 C18_4 128.5(13) . . ?
C9_4 N10_4 C18_4 125.6(12) . . ?
C4_4 N11_4 H11A_4 120.0 . . ?
C4_4 N11_4 H11B_4 120.0 . . ?
H11A_4 N11_4 H11B_4 120.0 . . ?
C13_4 C12_4 C17_4 121.8(15) . . ?
C13_4 C12_4 C9_4 117.4(14) . . ?
C17_4 C12_4 C9_4 120.7(16) . . ?
C12_4 C13_4 C14_4 121.2(18) . . ?
C12_4 C13_4 H13_4 119.4 . . ?
C14_4 C13_4 H13_4 119.4 . . ?
C15_4 C14_4 C13_4 118.8(19) . . ?
C15_4 C14_4 H14_4 120.6 . . ?
C13_4 C14_4 H14_4 120.6 . . ?
C16_4 C15_4 C14_4 120(2) . . ?
C16_4 C15_4 H15_4 120.2 . . ?
C14_4 C15_4 H15_4 120.2 . . ?
C15_4 C16_4 C17_4 122(2) . . ?
C15_4 C16_4 H16_4 118.8 . . ?
C17_4 C16_4 H16_4 118.8 . . ?
C12_4 C17_4 C16_4 116.3(18) . . ?
C12_4 C17_4 H17_4 121.9 . . ?
C16_4 C17_4 H17_4 121.9 . . ?
O19_4 C18_4 N10_4 109.5(13) . . ?
O19_4 C18_4 C22_4 108.4(13) . . ?
N10_4 C18_4 C22_4 113.7(12) . . ?
O19_4 C18_4 H18_4 108.4 . . ?
N10_4 C18_4 H18_4 108.4 . . ?
C22_4 C18_4 H18_4 108.4 . . ?
C18_4 O19_4 C20_4 110.0(14) . . ?
O19_4 C20_4 C28_4 104.7(14) . . ?
O19_4 C20_4 C21_4 109.1(13) . . ?
C28_4 C20_4 C21_4 115.8(16) . . ?
O19_4 C20_4 H20_4 109.0 . . ?
C28_4 C20_4 H20_4 109.0 . . ?
C21_4 C20_4 H20_4 109.0 . . ?
O25_4 C21_4 C22_4 105.7(13) . . ?
O25_4 C21_4 C20_4 109.7(17) . . ?
C22_4 C21_4 C20_4 103.5(14) . . ?
O25_4 C21_4 H21_4 112.4 . . ?
C22_4 C21_4 H21_4 112.4 . . ?
C20_4 C21_4 H21_4 112.4 . . ?
O23_4 C22_4 C21_4 105.2(11) . . ?
O23_4 C22_4 C18_4 110.2(16) . . ?
C21_4 C22_4 C18_4 107.4(13) . . ?
O23_4 C22_4 H22_4 111.3 . . ?
C21_4 C22_4 H22_4 111.3 . . ?
C18_4 C22_4 H22_4 111.3 . . ?
C22_4 O23_4 C24_4 107.6(12) . . ?
O25_4 C24_4 O23_4 105.5(14) . . ?
O25_4 C24_4 C26_4 111(2) . . ?
O23_4 C24_4 C26_4 114(3) . . ?
O25_4 C24_4 C27_4 111(3) . . ?
O23_4 C24_4 C27_4 106.6(17) . . ?
C26_4 C24_4 C27_4 109(2) . . ?
C24_4 O25_4 C21_4 109.0(12) . . ?
C24_4 C26_4 H26A_4 109.5 . . ?
C24_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
C24_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
C24_4 C27_4 H27A_4 109.5 . . ?
C24_4 C27_4 H27B_4 109.5 . . ?
H27A_4 C27_4 H27B_4 109.5 . . ?
C24_4 C27_4 H27C_4 109.5 . . ?
H27A_4 C27_4 H27C_4 109.5 . . ?
H27B_4 C27_4 H27C_4 109.5 . . ?
O29_4 C28_4 C20_4 104.6(13) . . ?
O29_4 C28_4 H28A_4 110.8 . . ?
C20_4 C28_4 H28A_4 110.8 . . ?
O29_4 C28_4 H28B_4 110.8 . . ?
C20_4 C28_4 H28B_4 110.8 . . ?
H28A_4 C28_4 H28B_4 108.9 . . ?
O29_4 Si30_4 C33_4 108.2(14) . . ?
O29_4 Si30_4 C31_4 114.2(15) . . ?
C33_4 Si30_4 C31_4 111.8(17) . . ?
O29_4 Si30_4 C32_4 109.1(14) . . ?
C33_4 Si30_4 C32_4 111.1(17) . . ?
C31_4 Si30_4 C32_4 102.4(17) . . ?
C28_4 O29_4 Si30_4 120.8(12) . . ?
Si30_4 C31_4 H31A_4 109.5 . . ?
Si30_4 C31_4 H31B_4 109.5 . . ?
H31A_4 C31_4 H31B_4 109.5 . . ?
Si30_4 C31_4 H31C_4 109.5 . . ?
H31A_4 C31_4 H31C_4 109.5 . . ?
H31B_4 C31_4 H31C_4 109.5 . . ?
Si30_4 C32_4 H32A_4 109.5 . . ?
Si30_4 C32_4 H32B_4 109.5 . . ?
H32A_4 C32_4 H32B_4 109.5 . . ?
Si30_4 C32_4 H32C_4 109.5 . . ?
H32A_4 C32_4 H32C_4 109.5 . . ?
H32B_4 C32_4 H32C_4 109.5 . . ?
C34_4 C33_4 C35_4 112(3) . . ?
C34_4 C33_4 C36_4 109(3) . . ?
C35_4 C33_4 C36_4 108(3) . . ?
C34_4 C33_4 Si30_4 109(2) . . ?
C35_4 C33_4 Si30_4 106(2) . . ?
C36_4 C33_4 Si30_4 114(2) . . ?
C33_4 C34_4 H34A_4 109.5 . . ?
C33_4 C34_4 H34B_4 109.5 . . ?
H34A_4 C34_4 H34B_4 109.5 . . ?
C33_4 C34_4 H34C_4 109.5 . . ?
H34A_4 C34_4 H34C_4 109.5 . . ?
H34B_4 C34_4 H34C_4 109.5 . . ?
C33_4 C35_4 H35A_4 109.5 . . ?
C33_4 C35_4 H35B_4 109.5 . . ?
H35A_4 C35_4 H35B_4 109.5 . . ?
C33_4 C35_4 H35C_4 109.5 . . ?
H35A_4 C35_4 H35C_4 109.5 . . ?
H35B_4 C35_4 H35C_4 109.5 . . ?
C33_4 C36_4 H36A_4 109.5 . . ?
C33_4 C36_4 H36B_4 109.5 . . ?
H36A_4 C36_4 H36B_4 109.5 . . ?
C33_4 C36_4 H36C_4 109.5 . . ?
H36A_4 C36_4 H36C_4 109.5 . . ?
H36B_4 C36_4 H36C_4 109.5 . . ?
C2_5 O1_5 Rb1 129.9(7) . . ?
O1_5 C2_5 N3_5 120.5(10) . . ?
O1_5 C2_5 C7_5 126.2(9) . . ?
N3_5 C2_5 C7_5 113.2(9) . . ?
O1_5 C2_5 Rb1 35.1(5) . . ?
N3_5 C2_5 Rb1 90.8(7) . . ?
C7_5 C2_5 Rb1 151.4(8) . . ?
C4_5 N3_5 C2_5 125.5(10) . . ?
C4_5 N3_5 H3_5 117.3 . . ?
C2_5 N3_5 H3_5 117.3 . . ?
N11_5 C4_5 N5_5 119.6(10) . . ?
N11_5 C4_5 N3_5 117.1(11) . . ?
N5_5 C4_5 N3_5 123.3(10) . . ?
C4_5 N5_5 C6_5 112.0(9) . . ?
N5_5 C6_5 N10_5 125.7(10) . . ?
N5_5 C6_5 C7_5 128.0(10) . . ?
N10_5 C6_5 C7_5 106.3(9) . . ?
N8_5 C7_5 C2_5 131.4(10) . . ?
N8_5 C7_5 C6_5 110.5(10) . . ?
C2_5 C7_5 C6_5 118.1(10) . . ?
C9_5 N8_5 C7_5 105.1(10) . . ?
N8_5 C9_5 N10_5 113.8(10) . . ?
N8_5 C9_5 C12_5 122.7(11) . . ?
N10_5 C9_5 C12_5 123.5(10) . . ?
C9_5 N10_5 C6_5 104.2(9) . . ?
C9_5 N10_5 C18_5 128.0(10) . . ?
C6_5 N10_5 C18_5 127.8(10) . . ?
C4_5 N11_5 H11A_5 120.0 . . ?
C4_5 N11_5 H11B_5 120.0 . . ?
H11A_5 N11_5 H11B_5 120.0 . . ?
C17_5 C12_5 C13_5 118.4(13) . . ?
C17_5 C12_5 C9_5 123.5(14) . . ?
C13_5 C12_5 C9_5 118.1(13) . . ?
C12_5 C13_5 C14_5 122.0(15) . . ?
C12_5 C13_5 H13_5 119.0 . . ?
C14_5 C13_5 H13_5 119.0 . . ?
C15_5 C14_5 C13_5 117.0(17) . . ?
C15_5 C14_5 H14_5 121.5 . . ?
C13_5 C14_5 H14_5 121.5 . . ?
C16_5 C15_5 C14_5 122.9(17) . . ?
C16_5 C15_5 H15_5 118.6 . . ?
C14_5 C15_5 H15_5 118.6 . . ?
C15_5 C16_5 C17_5 118.4(17) . . ?
C15_5 C16_5 H16_5 120.8 . . ?
C17_5 C16_5 H16_5 120.8 . . ?
C12_5 C17_5 C16_5 121.2(16) . . ?
C12_5 C17_5 H17_5 119.4 . . ?
C16_5 C17_5 H17_5 119.4 . . ?
O19_5 C18_5 N10_5 110.6(11) . . ?
O19_5 C18_5 C22_5 109.5(11) . . ?
N10_5 C18_5 C22_5 111.7(10) . . ?
O19_5 C18_5 H18_5 108.3 . . ?
N10_5 C18_5 H18_5 108.3 . . ?
C22_5 C18_5 H18_5 108.3 . . ?
C18_5 O19_5 C20_5 110.3(10) . . ?
O19_5 C20_5 C28_5 110.2(13) . . ?
O19_5 C20_5 C21_5 108.1(12) . . ?
C28_5 C20_5 C21_5 113.1(14) . . ?
O19_5 C20_5 H20_5 108.5 . . ?
C28_5 C20_5 H20_5 108.5 . . ?
C21_5 C20_5 H20_5 108.5 . . ?
O25_5 C21_5 C20_5 113.2(13) . . ?
O25_5 C21_5 C22_5 104.4(13) . . ?
C20_5 C21_5 C22_5 106.6(11) . . ?
O25_5 C21_5 H21_5 110.8 . . ?
C20_5 C21_5 H21_5 110.8 . . ?
C22_5 C21_5 H21_5 110.8 . . ?
O23_5 C22_5 C21_5 106.9(12) . . ?
O23_5 C22_5 C18_5 114.9(14) . . ?
C21_5 C22_5 C18_5 102.8(11) . . ?
O23_5 C22_5 H22_5 110.6 . . ?
C21_5 C22_5 H22_5 110.6 . . ?
C18_5 C22_5 H22_5 110.6 . . ?
C22_5 O23_5 C24_5 109.8(15) . . ?
O25_5 C24_5 O23_5 105.8(13) . . ?
O25_5 C24_5 C26_5 120(2) . . ?
O23_5 C24_5 C26_5 100.8(18) . . ?
O25_5 C24_5 C27_5 109.4(19) . . ?
O23_5 C24_5 C27_5 106(2) . . ?
C26_5 C24_5 C27_5 113.5(19) . . ?
C24_5 O25_5 C21_5 109.4(13) . . ?
C24_5 C26_5 H26A_5 109.5 . . ?
C24_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
C24_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
C24_5 C27_5 H27A_5 109.5 . . ?
C24_5 C27_5 H27B_5 109.5 . . ?
H27A_5 C27_5 H27B_5 109.5 . . ?
C24_5 C27_5 H27C_5 109.5 . . ?
H27A_5 C27_5 H27C_5 109.5 . . ?
H27B_5 C27_5 H27C_5 109.5 . . ?
O29_5^b C28_5 C20_5 122(2) . . ?
O29_5^a C28_5 C20_5 105.4(19) . . ?
O29_5^a C28_5 H28A_5^a 110.7 . . ?
C20_5 C28_5 H28A_5^a 110.7 . . ?
O29_5^a C28_5 H28B_5^a 110.7 . . ?
C20_5 C28_5 H28B_5^a 110.7 . . ?
H28A_5^a C28_5 H28B_5^a 108.8 . . ?
C28_5 O29_5^a Si30_5^a 127(2) . . ?
O29_5^a Si30_5^a C31_5^a 115(2) . . ?
O29_5^a Si30_5^a C33_5^a 100.5(15) . . ?
C31_5^a Si30_5^a C33_5^a 110.7(19) . . ?
O29_5^a Si30_5^a C32_5^a 111.7(14) . . ?
C31_5^a Si30_5^a C32_5^a 112(2) . . ?
C33_5^a Si30_5^a C32_5^a 106.3(15) . . ?
Si30_5^a C31_5^a H31A_5^a 109.5 . . ?
Si30_5^a C31_5^a H31B_5^a 109.5 . . ?
H31A_5^a C31_5^a H31B_5^a 109.5 . . ?
Si30_5^a C31_5^a H31C_5^a 109.5 . . ?
H31A_5^a C31_5^a H31C_5^a 109.5 . . ?
H31B_5^a C31_5^a H31C_5^a 109.5 . . ?
Si30_5^a C32_5^a H32A_5^a 109.5 . . ?
Si30_5^a C32_5^a H32B_5^a 109.5 . . ?
H32A_5^a C32_5^a H32B_5^a 109.5 . . ?
Si30_5^a C32_5^a H32C_5^a 109.5 . . ?
H32A_5^a C32_5^a H32C_5^a 109.5 . . ?
H32B_5^a C32_5^a H32C_5^a 109.5 . . ?
C36_5^a C33_5^a C34_5^a 109(3) . . ?
C36_5^a C33_5^a C35_5^a 107(3) . . ?
C34_5^a C33_5^a C35_5^a 110(3) . . ?
C36_5^a C33_5^a Si30_5^a 115(2) . . ?
C34_5^a C33_5^a Si30_5^a 110(2) . . ?
C35_5^a C33_5^a Si30_5^a 106(2) . . ?
C33_5^a C34_5^a H34A_5^a 109.5 . . ?
C33_5^a C34_5^a H34B_5^a 109.5 . . ?
H34A_5^a C34_5^a H34B_5^a 109.5 . . ?
C33_5^a C34_5^a H34C_5^a 109.5 . . ?
H34A_5^a C34_5^a H34C_5^a 109.5 . . ?
H34B_5^a C34_5^a H34C_5^a 109.5 . . ?
C33_5^a C35_5^a H35A_5^a 109.5 . . ?
C33_5^a C35_5^a H35B_5^a 109.5 . . ?
H35A_5^a C35_5^a H35B_5^a 109.5 . . ?
C33_5^a C35_5^a H35C_5^a 109.5 . . ?
H35A_5^a C35_5^a H35C_5^a 109.5 . . ?
H35B_5^a C35_5^a H35C_5^a 109.5 . . ?
C33_5^a C36_5^a H36A_5^a 109.5 . . ?
C33_5^a C36_5^a H36B_5^a 109.5 . . ?
H36A_5^a C36_5^a H36B_5^a 109.5 . . ?
C33_5^a C36_5^a H36C_5^a 109.5 . . ?
H36A_5^a C36_5^a H36C_5^a 109.5 . . ?
H36B_5^a C36_5^a H36C_5^a 109.5 . . ?
O29_5^b Si30_5^b C31_5^b 114(2) . . ?
O29_5^b Si30_5^b C32_5^b 105.2(17) . . ?
C31_5^b Si30_5^b C32_5^b 110(2) . . ?
O29_5^b Si30_5^b C33_5^b 108.5(17) . . ?
C31_5^b Si30_5^b C33_5^b 107.5(16) . . ?
C32_5^b Si30_5^b C33_5^b 111(2) . . ?
C28_5 O29_5^b Si30_5^b 137(2) . . ?
Si30_5^b C31_5^b H31D_5^b 109.5 . . ?
Si30_5^b C31_5^b H31E_5^b 109.5 . . ?
H31D_5^b C31_5^b H31E_5^b 109.5 . . ?
Si30_5^b C31_5^b H31F_5^b 109.5 . . ?
H31D_5^b C31_5^b H31F_5^b 109.5 . . ?
H31E_5^b C31_5^b H31F_5^b 109.5 . . ?
Si30_5^b C32_5^b H32D_5^b 109.5 . . ?
Si30_5^b C32_5^b H32E_5^b 109.5 . . ?
H32D_5^b C32_5^b H32E_5^b 109.5 . . ?
Si30_5^b C32_5^b H32F_5^b 109.5 . . ?
H32D_5^b C32_5^b H32F_5^b 109.5 . . ?
H32E_5^b C32_5^b H32F_5^b 109.5 . . ?
C35_5^b C33_5^b C34_5^b 110(3) . . ?
C35_5^b C33_5^b C36_5^b 106(3) . . ?
C34_5^b C33_5^b C36_5^b 112(3) . . ?
C35_5^b C33_5^b Si30_5^b 112(2) . . ?
C34_5^b C33_5^b Si30_5^b 104(2) . . ?
C36_5^b C33_5^b Si30_5^b 113(3) . . ?
C33_5^b C34_5^b H34D_5^b 109.5 . . ?
C33_5^b C34_5^b H34E_5^b 109.5 . . ?
H34D_5^b C34_5^b H34E_5^b 109.5 . . ?
C33_5^b C34_5^b H34F_5^b 109.5 . . ?
H34D_5^b C34_5^b H34F_5^b 109.5 . . ?
H34E_5^b C34_5^b H34F_5^b 109.5 . . ?
C33_5^b C35_5^b H35D_5^b 109.5 . . ?
C33_5^b C35_5^b H35E_5^b 109.5 . . ?
H35D_5^b C35_5^b H35E_5^b 109.5 . . ?
C33_5^b C35_5^b H35F_5^b 109.5 . . ?
H35D_5^b C35_5^b H35F_5^b 109.5 . . ?
H35E_5^b C35_5^b H35F_5^b 109.5 . . ?
C33_5^b C36_5^b H36D_5^b 109.5 . . ?
C33_5^b C36_5^b H36E_5^b 109.5 . . ?
H36D_5^b C36_5^b H36E_5^b 109.5 . . ?
C33_5^b C36_5^b H36F_5^b 109.5 . . ?
H36D_5^b C36_5^b H36F_5^b 109.5 . . ?
H36E_5^b C36_5^b H36F_5^b 109.5 . . ?
C2_6 O1_6 Rb1 125.6(8) . . ?
O1_6 C2_6 N3_6 121.7(10) . . ?
O1_6 C2_6 C7_6 126.0(12) . . ?
N3_6 C2_6 C7_6 112.2(11) . . ?
O1_6 C2_6 Rb1 38.4(6) . . ?
N3_6 C2_6 Rb1 91.9(6) . . ?
C7_6 C2_6 Rb1 147.0(10) . . ?
C2_6 N3_6 C4_6 125.6(11) . . ?
C2_6 N3_6 H3_6 117.2 . . ?
C4_6 N3_6 H3_6 117.2 . . ?
N5_6 C4_6 N11_6 119.3(12) . . ?
N5_6 C4_6 N3_6 124.1(13) . . ?
N11_6 C4_6 N3_6 116.5(11) . . ?
C4_6 N5_6 C6_6 111.3(11) . . ?
C7_6 C6_6 N5_6 128.5(10) . . ?
C7_6 C6_6 N10_6 105.9(11) . . ?
N5_6 C6_6 N10_6 125.6(11) . . ?
C6_6 C7_6 N8_6 111.6(9) . . ?
C6_6 C7_6 C2_6 118.0(11) . . ?
N8_6 C7_6 C2_6 130.3(11) . . ?
C9_6 N8_6 C7_6 106.2(10) . . ?
N8_6 C9_6 N10_6 110.7(10) . . ?
N8_6 C9_6 C12_6 124.2(11) . . ?
N10_6 C9_6 C12_6 125.1(9) . . ?
C6_6 N10_6 C9_6 105.6(9) . . ?
C6_6 N10_6 C18_6 129.1(11) . . ?
C9_6 N10_6 C18_6 125.2(10) . . ?
C4_6 N11_6 H11A_6 120.0 . . ?
C4_6 N11_6 H11B_6 120.0 . . ?
H11A_6 N11_6 H11B_6 120.0 . . ?
C13_6 C12_6 C17_6 119.8(11) . . ?
C13_6 C12_6 C9_6 118.5(10) . . ?
C17_6 C12_6 C9_6 121.6(11) . . ?
C12_6 C13_6 C14_6 120.0(11) . . ?
C12_6 C13_6 H13_6 120.0 . . ?
C14_6 C13_6 H13_6 120.0 . . ?
C13_6 C14_6 C15_6 120.9(14) . . ?
C13_6 C14_6 H14_6 119.6 . . ?
C15_6 C14_6 H14_6 119.6 . . ?
C16_6 C15_6 C14_6 118.7(14) . . ?
C16_6 C15_6 H15_6 120.6 . . ?
C14_6 C15_6 H15_6 120.6 . . ?
C15_6 C16_6 C17_6 121.1(13) . . ?
C15_6 C16_6 H16_6 119.4 . . ?
C17_6 C16_6 H16_6 119.4 . . ?
C16_6 C17_6 C12_6 119.1(13) . . ?
C16_6 C17_6 H17_6 120.5 . . ?
C12_6 C17_6 H17_6 120.5 . . ?
O19_6 C18_6 N10_6 106.7(11) . . ?
O19_6 C18_6 C22_6 108.4(12) . . ?
N10_6 C18_6 C22_6 115.4(13) . . ?
O19_6 C18_6 H18_6 108.8 . . ?
N10_6 C18_6 H18_6 108.8 . . ?
C22_6 C18_6 H18_6 108.8 . . ?
C18_6 O19_6 C20_6 109.2(13) . . ?
O19_6 C20_6 C28_6 103.9(14) . . ?
O19_6 C20_6 C21_6 110.1(13) . . ?
C28_6 C20_6 C21_6 110.2(14) . . ?
O19_6 C20_6 H20_6 110.8 . . ?
C28_6 C20_6 H20_6 110.8 . . ?
C21_6 C20_6 H20_6 110.8 . . ?
O25_6 C21_6 C22_6 104.0(13) . . ?
O25_6 C21_6 C20_6 112.5(16) . . ?
C22_6 C21_6 C20_6 103.8(14) . . ?
O25_6 C21_6 H21_6 112.0 . . ?
C22_6 C21_6 H21_6 112.0 . . ?
C20_6 C21_6 H21_6 112.0 . . ?
O23_6 C22_6 C21_6 108.0(13) . . ?
O23_6 C22_6 C18_6 121.4(19) . . ?
C21_6 C22_6 C18_6 107.6(14) . . ?
O23_6 C22_6 H22_6 106.3 . . ?
C21_6 C22_6 H22_6 106.3 . . ?
C18_6 C22_6 H22_6 106.3 . . ?
C22_6 O23_6 C24_6 107.1(15) . . ?
O25_6 C24_6 C27_6 133(2) . . ?
O25_6 C24_6 O23_6 105.5(14) . . ?
C27_6 C24_6 O23_6 94(2) . . ?
O25_6 C24_6 C26_6 109(2) . . ?
C27_6 C24_6 C26_6 111(2) . . ?
O23_6 C24_6 C26_6 96.5(19) . . ?
C24_6 O25_6 C21_6 109.8(13) . . ?
C24_6 C26_6 H26A_6 109.5 . . ?
C24_6 C26_6 H26B_6 109.5 . . ?
H26A_6 C26_6 H26B_6 109.5 . . ?
C24_6 C26_6 H26C_6 109.5 . . ?
H26A_6 C26_6 H26C_6 109.5 . . ?
H26B_6 C26_6 H26C_6 109.5 . . ?
C24_6 C27_6 H27A_6 109.5 . . ?
C24_6 C27_6 H27B_6 109.5 . . ?
H27A_6 C27_6 H27B_6 109.5 . . ?
C24_6 C27_6 H27C_6 109.5 . . ?
H27A_6 C27_6 H27C_6 109.5 . . ?
H27B_6 C27_6 H27C_6 109.5 . . ?
O29_6 C28_6 C20_6 105.8(16) . . ?
O29_6 C28_6 H28A_6 110.6 . . ?
C20_6 C28_6 H28A_6 110.6 . . ?
O29_6 C28_6 H28B_6 110.6 . . ?
C20_6 C28_6 H28B_6 110.6 . . ?
H28A_6 C28_6 H28B_6 108.7 . . ?
O29_6 Si30_6 C33_6 116.1(16) . . ?
O29_6 Si30_6 C32_6 112.6(14) . . ?
C33_6 Si30_6 C32_6 112(2) . . ?
O29_6 Si30_6 C31_6 99(2) . . ?
C33_6 Si30_6 C31_6 103(2) . . ?
C32_6 Si30_6 C31_6 113(2) . . ?
C28_6 O29_6 Si30_6 125.7(16) . . ?
Si30_6 C31_6 H31A_6 109.5 . . ?
Si30_6 C31_6 H31B_6 109.5 . . ?
H31A_6 C31_6 H31B_6 109.5 . . ?
Si30_6 C31_6 H31C_6 109.5 . . ?
H31A_6 C31_6 H31C_6 109.5 . . ?
H31B_6 C31_6 H31C_6 109.5 . . ?
Si30_6 C32_6 H32A_6 109.5 . . ?
Si30_6 C32_6 H32B_6 109.5 . . ?
H32A_6 C32_6 H32B_6 109.5 . . ?
Si30_6 C32_6 H32C_6 109.5 . . ?
H32A_6 C32_6 H32C_6 109.5 . . ?
H32B_6 C32_6 H32C_6 109.5 . . ?
C34_6 C33_6 C35_6 110(3) . . ?
C34_6 C33_6 C36_6 108(3) . . ?
C35_6 C33_6 C36_6 103(3) . . ?
C34_6 C33_6 Si30_6 119(3) . . ?
C35_6 C33_6 Si30_6 110(3) . . ?
C36_6 C33_6 Si30_6 105(3) . . ?
C33_6 C34_6 H34A_6 109.5 . . ?
C33_6 C34_6 H34B_6 109.5 . . ?
H34A_6 C34_6 H34B_6 109.5 . . ?
C33_6 C34_6 H34C_6 109.5 . . ?
H34A_6 C34_6 H34C_6 109.5 . . ?
H34B_6 C34_6 H34C_6 109.5 . . ?
C33_6 C35_6 H35A_6 109.5 . . ?
C33_6 C35_6 H35B_6 109.5 . . ?
H35A_6 C35_6 H35B_6 109.5 . . ?
C33_6 C35_6 H35C_6 109.5 . . ?
H35A_6 C35_6 H35C_6 109.5 . . ?
H35B_6 C35_6 H35C_6 109.5 . . ?
C33_6 C36_6 H36A_6 109.5 . . ?
C33_6 C36_6 H36B_6 109.5 . . ?
H36A_6 C36_6 H36B_6 109.5 . . ?
C33_6 C36_6 H36C_6 109.5 . . ?
H36A_6 C36_6 H36C_6 109.5 . . ?
H36B_6 C36_6 H36C_6 109.5 . . ?
C2_7 O1_7 Rb1 125.7(8) . . ?
O1_7 C2_7 N3_7 119.5(11) . . ?
O1_7 C2_7 C7_7 127.8(11) . . ?
N3_7 C2_7 C7_7 112.7(11) . . ?
O1_7 C2_7 Rb1 38.4(6) . . ?
N3_7 C2_7 Rb1 90.6(7) . . ?
C7_7 C2_7 Rb1 143.1(10) . . ?
C4_7 N3_7 C2_7 125.4(11) . . ?
C4_7 N3_7 H3_7 117.3 . . ?
C2_7 N3_7 H3_7 117.3 . . ?
N3_7 C4_7 N11_7 120.2(11) . . ?
N3_7 C4_7 N5_7 123.1(11) . . ?
N11_7 C4_7 N5_7 116.7(11) . . ?
C6_7 N5_7 C4_7 112.6(11) . . ?
N5_7 C6_7 C7_7 127.9(12) . . ?
N5_7 C6_7 N10_7 128.4(12) . . ?
C7_7 C6_7 N10_7 103.3(11) . . ?
C6_7 C7_7 N8_7 113.4(11) . . ?
C6_7 C7_7 C2_7 117.9(11) . . ?
N8_7 C7_7 C2_7 128.7(12) . . ?
C9_7 N8_7 C7_7 104.2(12) . . ?
N8_7 C9_7 N10_7 112.0(12) . . ?
N8_7 C9_7 C12_7 121.4(15) . . ?
N10_7 C9_7 C12_7 126.4(15) . . ?
C6_7 N10_7 C9_7 107.1(11) . . ?
C6_7 N10_7 C18_7 125.6(13) . . ?
C9_7 N10_7 C18_7 127.2(13) . . ?
C4_7 N11_7 H11A_7 120.0 . . ?
C4_7 N11_7 H11B_7 120.0 . . ?
H11A_7 N11_7 H11B_7 120.0 . . ?
C13_7 C12_7 C17_7 119.9(16) . . ?
C13_7 C12_7 C9_7 121.3(16) . . ?
C17_7 C12_7 C9_7 118.1(17) . . ?
C12_7 C13_7 C14_7 125(2) . . ?
C12_7 C13_7 H13_7 117.5 . . ?
C14_7 C13_7 H13_7 117.5 . . ?
C15_7 C14_7 C13_7 116(2) . . ?
C15_7 C14_7 H14_7 122.2 . . ?
C13_7 C14_7 H14_7 122.2 . . ?
C16_7 C15_7 C14_7 122(2) . . ?
C16_7 C15_7 H15_7 119.0 . . ?
C14_7 C15_7 H15_7 119.0 . . ?
C15_7 C16_7 C17_7 120(2) . . ?
C15_7 C16_7 H16_7 120.2 . . ?
C17_7 C16_7 H16_7 120.2 . . ?
C12_7 C17_7 C16_7 116.5(19) . . ?
C12_7 C17_7 H17_7 121.7 . . ?
C16_7 C17_7 H17_7 121.7 . . ?
O19_7 C18_7 N10_7 106.9(16) . . ?
O19_7 C18_7 C22_7 110.9(17) . . ?
N10_7 C18_7 C22_7 117.8(16) . . ?
O19_7 C18_7 H18_7 106.9 . . ?
N10_7 C18_7 H18_7 106.9 . . ?
C22_7 C18_7 H18_7 106.9 . . ?
C18_7 O19_7 C20_7 112(2) . . ?
O19_7 C20_7 C28_7 114(2) . . ?
O19_7 C20_7 C21_7 105.2(19) . . ?
C28_7 C20_7 C21_7 118(3) . . ?
O19_7 C20_7 H20_7 106.0 . . ?
C28_7 C20_7 H20_7 106.0 . . ?
C21_7 C20_7 H20_7 106.0 . . ?
O25_7 C21_7 C20_7 106(2) . . ?
O25_7 C21_7 C22_7 101.1(16) . . ?
C20_7 C21_7 C22_7 104.9(18) . . ?
O25_7 C21_7 H21_7 114.5 . . ?
C20_7 C21_7 H21_7 114.5 . . ?
C22_7 C21_7 H21_7 114.5 . . ?
O23_7 C22_7 C18_7 110.9(17) . . ?
O23_7 C22_7 C21_7 107.0(14) . . ?
C18_7 C22_7 C21_7 101.2(17) . . ?
O23_7 C22_7 H22_7 112.4 . . ?
C18_7 C22_7 H22_7 112.4 . . ?
C21_7 C22_7 H22_7 112.4 . . ?
C22_7 O23_7 C24_7 107.9(17) . . ?
O23_7 C24_7 O25_7 107.8(18) . . ?
O23_7 C24_7 C27_7 108.2(19) . . ?
O25_7 C24_7 C27_7 103(2) . . ?
O23_7 C24_7 C26_7 107(2) . . ?
O25_7 C24_7 C26_7 109(3) . . ?
C27_7 C24_7 C26_7 121(3) . . ?
C24_7 O25_7 C21_7 105.7(19) . . ?
C24_7 C26_7 H26A_7 109.5 . . ?
C24_7 C26_7 H26B_7 109.5 . . ?
H26A_7 C26_7 H26B_7 109.5 . . ?
C24_7 C26_7 H26C_7 109.5 . . ?
H26A_7 C26_7 H26C_7 109.5 . . ?
H26B_7 C26_7 H26C_7 109.5 . . ?
C24_7 C27_7 H27A_7 109.5 . . ?
C24_7 C27_7 H27B_7 109.5 . . ?
H27A_7 C27_7 H27B_7 109.5 . . ?
C24_7 C27_7 H27C_7 109.5 . . ?
H27A_7 C27_7 H27C_7 109.5 . . ?
H27B_7 C27_7 H27C_7 109.5 . . ?
O29_7 C28_7 C20_7 107(2) . . ?
O29_7 C28_7 H28A_7 110.3 . . ?
C20_7 C28_7 H28A_7 110.3 . . ?
O29_7 C28_7 H28B_7 110.3 . . ?
C20_7 C28_7 H28B_7 110.3 . . ?
H28A_7 C28_7 H28B_7 108.5 . . ?
O29_7 Si30_7 C31_7 113.7(18) . . ?
O29_7 Si30_7 C33_7 107.1(17) . . ?
C31_7 Si30_7 C33_7 110.3(18) . . ?
O29_7 Si30_7 C32_7 111(2) . . ?
C31_7 Si30_7 C32_7 105(2) . . ?
C33_7 Si30_7 C32_7 111(2) . . ?
C28_7 O29_7 Si30_7 129(3) . . ?
Si30_7 C31_7 H31A_7 109.5 . . ?
Si30_7 C31_7 H31B_7 109.5 . . ?
H31A_7 C31_7 H31B_7 109.5 . . ?
Si30_7 C31_7 H31C_7 109.5 . . ?
H31A_7 C31_7 H31C_7 109.5 . . ?
H31B_7 C31_7 H31C_7 109.5 . . ?
Si30_7 C32_7 H32A_7 109.5 . . ?
Si30_7 C32_7 H32B_7 109.5 . . ?
H32A_7 C32_7 H32B_7 109.5 . . ?
Si30_7 C32_7 H32C_7 109.5 . . ?
H32A_7 C32_7 H32C_7 109.5 . . ?
H32B_7 C32_7 H32C_7 109.5 . . ?
C35_7 C33_7 C36_7 116(3) . . ?
C35_7 C33_7 C34_7 111(3) . . ?
C36_7 C33_7 C34_7 106(3) . . ?
C35_7 C33_7 Si30_7 107(2) . . ?
C36_7 C33_7 Si30_7 110(3) . . ?
C34_7 C33_7 Si30_7 107(3) . . ?
C33_7 C34_7 H34A_7 109.5 . . ?
C33_7 C34_7 H34B_7 109.5 . . ?
H34A_7 C34_7 H34B_7 109.5 . . ?
C33_7 C34_7 H34C_7 109.5 . . ?
H34A_7 C34_7 H34C_7 109.5 . . ?
H34B_7 C34_7 H34C_7 109.5 . . ?
C33_7 C35_7 H35A_7 109.5 . . ?
C33_7 C35_7 H35B_7 109.5 . . ?
H35A_7 C35_7 H35B_7 109.5 . . ?
C33_7 C35_7 H35C_7 109.5 . . ?
H35A_7 C35_7 H35C_7 109.5 . . ?
H35B_7 C35_7 H35C_7 109.5 . . ?
C33_7 C36_7 H36A_7 109.5 . . ?
C33_7 C36_7 H36B_7 109.5 . . ?
H36A_7 C36_7 H36B_7 109.5 . . ?
C33_7 C36_7 H36C_7 109.5 . . ?
H36A_7 C36_7 H36C_7 109.5 . . ?
H36B_7 C36_7 H36C_7 109.5 . . ?
C2_8 O1_8 Rb1 129.7(7) . . ?
O1_8 C2_8 N3_8 118.6(9) . . ?
O1_8 C2_8 C7_8 128.5(11) . . ?
N3_8 C2_8 C7_8 112.9(9) . . ?
C4_8 N3_8 C2_8 123.9(9) . . ?
C4_8 N3_8 H3_8 118.1 . . ?
C2_8 N3_8 H3_8 118.1 . . ?
N5_8 C4_8 N11_8 118.6(10) . . ?
N5_8 C4_8 N3_8 124.0(10) . . ?
N11_8 C4_8 N3_8 117.4(9) . . ?
C4_8 N5_8 C6_8 112.0(10) . . ?
C7_8 C6_8 N5_8 128.7(9) . . ?
C7_8 C6_8 N10_8 105.8(10) . . ?
N5_8 C6_8 N10_8 125.5(10) . . ?
C6_8 C7_8 N8_8 112.0(9) . . ?
C6_8 C7_8 C2_8 118.4(10) . . ?
N8_8 C7_8 C2_8 129.5(11) . . ?
C9_8 N8_8 C7_8 104.5(10) . . ?
N8_8 C9_8 N10_8 112.8(10) . . ?
N8_8 C9_8 C12_8 120.9(13) . . ?
N10_8 C9_8 C12_8 126.3(12) . . ?
C6_8 N10_8 C9_8 104.8(9) . . ?
C6_8 N10_8 C18_8 128.6(10) . . ?
C9_8 N10_8 C18_8 126.4(9) . . ?
C4_8 N11_8 H11A_8 120.0 . . ?
C4_8 N11_8 H11B_8 120.0 . . ?
H11A_8 N11_8 H11B_8 120.0 . . ?
C13_8 C12_8 C17_8 121.1(15) . . ?
C13_8 C12_8 C9_8 116.0(13) . . ?
C17_8 C12_8 C9_8 121.3(14) . . ?
C12_8 C13_8 C14_8 118.7(17) . . ?
C12_8 C13_8 H13_8 120.6 . . ?
C14_8 C13_8 H13_8 120.6 . . ?
C15_8 C14_8 C13_8 118.7(18) . . ?
C15_8 C14_8 H14_8 120.6 . . ?
C13_8 C14_8 H14_8 120.6 . . ?
C16_8 C15_8 C14_8 123.0(19) . . ?
C16_8 C15_8 H15_8 118.5 . . ?
C14_8 C15_8 H15_8 118.5 . . ?
C15_8 C16_8 C17_8 118.1(18) . . ?
C15_8 C16_8 H16_8 120.9 . . ?
C17_8 C16_8 H16_8 120.9 . . ?
C12_8 C17_8 C16_8 120.2(17) . . ?
C12_8 C17_8 H17_8 119.9 . . ?
C16_8 C17_8 H17_8 119.9 . . ?
O19_8 C18_8 N10_8 112.9(10) . . ?
O19_8 C18_8 C22_8 106.9(10) . . ?
N10_8 C18_8 C22_8 113.0(9) . . ?
O19_8 C18_8 H18_8 107.9 . . ?
N10_8 C18_8 H18_8 107.9 . . ?
C22_8 C18_8 H18_8 107.9 . . ?
C18_8 O19_8 C20_8 109.7(11) . . ?
O19_8 C20_8 C21_8 108.5(11) . . ?
O19_8 C20_8 C28_8 110.1(12) . . ?
C21_8 C20_8 C28_8 110.3(13) . . ?
O19_8 C20_8 H20_8 109.3 . . ?
C21_8 C20_8 H20_8 109.3 . . ?
C28_8 C20_8 H20_8 109.3 . . ?
O25_8 C21_8 C20_8 113.1(13) . . ?
O25_8 C21_8 C22_8 102.6(10) . . ?
C20_8 C21_8 C22_8 103.8(11) . . ?
O25_8 C21_8 H21_8 112.2 . . ?
C20_8 C21_8 H21_8 112.2 . . ?
C22_8 C21_8 H21_8 112.2 . . ?
O23_8 C22_8 C18_8 107.7(10) . . ?
O23_8 C22_8 C21_8 104.2(9) . . ?
C18_8 C22_8 C21_8 103.7(11) . . ?
O23_8 C22_8 H22_8 113.5 . . ?
C18_8 C22_8 H22_8 113.5 . . ?
C21_8 C22_8 H22_8 113.5 . . ?
C24_8 O23_8 C22_8 104.6(10) . . ?
O23_8 C24_8 O25_8 107.0(13) . . ?
O23_8 C24_8 C26_8 112.0(16) . . ?
O25_8 C24_8 C26_8 110.6(17) . . ?
O23_8 C24_8 C27_8 109.2(14) . . ?
O25_8 C24_8 C27_8 109.1(15) . . ?
C26_8 C24_8 C27_8 109.0(16) . . ?
C24_8 O25_8 C21_8 109.0(11) . . ?
C24_8 C26_8 H26A_8 109.5 . . ?
C24_8 C26_8 H26B_8 109.5 . . ?
H26A_8 C26_8 H26B_8 109.5 . . ?
C24_8 C26_8 H26C_8 109.5 . . ?
H26A_8 C26_8 H26C_8 109.5 . . ?
H26B_8 C26_8 H26C_8 109.5 . . ?
C24_8 C27_8 H27A_8 109.5 . . ?
C24_8 C27_8 H27B_8 109.5 . . ?
H27A_8 C27_8 H27B_8 109.5 . . ?
C24_8 C27_8 H27C_8 109.5 . . ?
H27A_8 C27_8 H27C_8 109.5 . . ?
H27B_8 C27_8 H27C_8 109.5 . . ?
O29_8 C28_8 C20_8 107.1(13) . . ?
O29_8 C28_8 H28A_8 110.3 . . ?
C20_8 C28_8 H28A_8 110.3 . . ?
O29_8 C28_8 H28B_8 110.3 . . ?
C20_8 C28_8 H28B_8 110.3 . . ?
H28A_8 C28_8 H28B_8 108.6 . . ?
O29_8 Si30_8 C33_8 109.8(9) . . ?
O29_8 Si30_8 C31_8 105.6(10) . . ?
C33_8 Si30_8 C31_8 117.0(14) . . ?
O29_8 Si30_8 C32_8 109.3(9) . . ?
C33_8 Si30_8 C32_8 107.7(13) . . ?
C31_8 Si30_8 C32_8 107.4(14) . . ?
C28_8 O29_8 Si30_8 123.3(12) . . ?
Si30_8 C31_8 H31A_8 109.5 . . ?
Si30_8 C31_8 H31B_8 109.5 . . ?
H31A_8 C31_8 H31B_8 109.5 . . ?
Si30_8 C31_8 H31C_8 109.5 . . ?
H31A_8 C31_8 H31C_8 109.5 . . ?
H31B_8 C31_8 H31C_8 109.5 . . ?
Si30_8 C32_8 H32A_8 109.5 . . ?
Si30_8 C32_8 H32B_8 109.5 . . ?
H32A_8 C32_8 H32B_8 109.5 . . ?
Si30_8 C32_8 H32C_8 109.5 . . ?
H32A_8 C32_8 H32C_8 109.5 . . ?
H32B_8 C32_8 H32C_8 109.5 . . ?
C34_8 C33_8 C36_8 110(2) . . ?
C34_8 C33_8 C35_8 105(2) . . ?
C36_8 C33_8 C35_8 102(2) . . ?
C34_8 C33_8 Si30_8 110.5(16) . . ?
C36_8 C33_8 Si30_8 116.0(15) . . ?
C35_8 C33_8 Si30_8 112.4(19) . . ?
C33_8 C34_8 H34A_8 109.5 . . ?
C33_8 C34_8 H34B_8 109.5 . . ?
H34A_8 C34_8 H34B_8 109.5 . . ?
C33_8 C34_8 H34C_8 109.5 . . ?
H34A_8 C34_8 H34C_8 109.5 . . ?
H34B_8 C34_8 H34C_8 109.5 . . ?
C33_8 C35_8 H35A_8 109.5 . . ?
C33_8 C35_8 H35B_8 109.5 . . ?
H35A_8 C35_8 H35B_8 109.5 . . ?
C33_8 C35_8 H35C_8 109.5 . . ?
H35A_8 C35_8 H35C_8 109.5 . . ?
H35B_8 C35_8 H35C_8 109.5 . . ?
C33_8 C36_8 H36A_8 109.5 . . ?
C33_8 C36_8 H36B_8 109.5 . . ?
H36A_8 C36_8 H36B_8 109.5 . . ?
C33_8 C36_8 H36C_8 109.5 . . ?
H36A_8 C36_8 H36C_8 109.5 . . ?
H36B_8 C36_8 H36C_8 109.5 . . ?
N_21 C1_21 C2_21 159(4) . . ?
N_22 C1_22 C2_22 162(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 O1_1 C2_1 N3_1 40(2) . . . . ?
Rb1 O1_1 C2_1 C7_1 -134.2(14) . . . . ?
O1_1 C2_1 N3_1 C4_1 177.4(15) . . . . ?
C7_1 C2_1 N3_1 C4_1 -8(2) . . . . ?
Rb1 C2_1 N3_1 C4_1 -160.1(14) . . . . ?
C2_1 N3_1 C4_1 N11_1 -179.4(16) . . . . ?
C2_1 N3_1 C4_1 N5_1 3(2) . . . . ?
N11_1 C4_1 N5_1 C6_1 -174.2(16) . . . . ?
N3_1 C4_1 N5_1 C6_1 3(2) . . . . ?
C4_1 N5_1 C6_1 N10_1 -179.7(16) . . . . ?
C4_1 N5_1 C6_1 C7_1 -4(2) . . . . ?
N10_1 C6_1 C7_1 N8_1 -1(2) . . . . ?
N5_1 C6_1 C7_1 N8_1 -177.3(15) . . . . ?
N10_1 C6_1 C7_1 C2_1 175.7(15) . . . . ?
N5_1 C6_1 C7_1 C2_1 0(3) . . . . ?
O1_1 C2_1 C7_1 C6_1 -179.5(17) . . . . ?
N3_1 C2_1 C7_1 C6_1 6(2) . . . . ?
Rb1 C2_1 C7_1 C6_1 133.4(15) . . . . ?
O1_1 C2_1 C7_1 N8_1 -3(3) . . . . ?
N3_1 C2_1 C7_1 N8_1 -177.7(16) . . . . ?
Rb1 C2_1 C7_1 N8_1 -50(3) . . . . ?
C6_1 C7_1 N8_1 C9_1 2.1(19) . . . . ?
C2_1 C7_1 N8_1 C9_1 -174.3(18) . . . . ?
C7_1 N8_1 C9_1 N10_1 -2.3(17) . . . . ?
C7_1 N8_1 C9_1 C12_1 178.0(14) . . . . ?
N5_1 C6_1 N10_1 C9_1 175.8(16) . . . . ?
C7_1 C6_1 N10_1 C9_1 -0.3(17) . . . . ?
N5_1 C6_1 N10_1 C18_1 -5(3) . . . . ?
C7_1 C6_1 N10_1 C18_1 178.4(15) . . . . ?
N8_1 C9_1 N10_1 C6_1 1.7(18) . . . . ?
C12_1 C9_1 N10_1 C6_1 -178.6(15) . . . . ?
N8_1 C9_1 N10_1 C18_1 -177.0(14) . . . . ?
C12_1 C9_1 N10_1 C18_1 3(2) . . . . ?
N8_1 C9_1 C12_1 C13_1 40.2(19) . . . . ?
N10_1 C9_1 C12_1 C13_1 -139.4(14) . . . . ?
N8_1 C9_1 C12_1 C17_1 -136.4(15) . . . . ?
N10_1 C9_1 C12_1 C17_1 44(2) . . . . ?
C17_1 C12_1 C13_1 C14_1 0.2(13) . . . . ?
C9_1 C12_1 C13_1 C14_1 -176.5(13) . . . . ?
C12_1 C13_1 C14_1 C15_1 1.1(13) . . . . ?
C13_1 C14_1 C15_1 C16_1 -2(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 1(3) . . . . ?
C13_1 C12_1 C17_1 C16_1 -1(2) . . . . ?
C9_1 C12_1 C17_1 C16_1 175.5(15) . . . . ?
C15_1 C16_1 C17_1 C12_1 1(3) . . . . ?
C6_1 N10_1 C18_1 O19_1 86.5(18) . . . . ?
C9_1 N10_1 C18_1 O19_1 -95.1(18) . . . . ?
C6_1 N10_1 C18_1 C22_1 -37(2) . . . . ?
C9_1 N10_1 C18_1 C22_1 141.5(15) . . . . ?
N10_1 C18_1 O19_1 C20_1 -121.3(13) . . . . ?
C22_1 C18_1 O19_1 C20_1 5.4(17) . . . . ?
C18_1 O19_1 C20_1 C28_1 116.6(16) . . . . ?
C18_1 O19_1 C20_1 C21_1 -5.2(17) . . . . ?
O19_1 C20_1 C21_1 O25_1 -112.7(15) . . . . ?
C28_1 C20_1 C21_1 O25_1 127.3(16) . . . . ?
O19_1 C20_1 C21_1 C22_1 2.9(17) . . . . ?
C28_1 C20_1 C21_1 C22_1 -117.1(14) . . . . ?
O19_1 C18_1 C22_1 O23_1 112.7(15) . . . . ?
N10_1 C18_1 C22_1 O23_1 -124.3(15) . . . . ?
O19_1 C18_1 C22_1 C21_1 -3.4(17) . . . . ?
N10_1 C18_1 C22_1 C21_1 119.6(15) . . . . ?
O25_1 C21_1 C22_1 O23_1 -1.2(17) . . . . ?
C20_1 C21_1 C22_1 O23_1 -122.3(13) . . . . ?
O25_1 C21_1 C22_1 C18_1 121.4(14) . . . . ?
C20_1 C21_1 C22_1 C18_1 0.3(16) . . . . ?
C18_1 C22_1 O23_1 C24_1 -99.3(14) . . . . ?
C21_1 C22_1 O23_1 C24_1 17.1(15) . . . . ?
C22_1 O23_1 C24_1 O25_1 -27.0(15) . . . . ?
C22_1 O23_1 C24_1 C27_1 -141.3(16) . . . . ?
C22_1 O23_1 C24_1 C26_1 93.8(18) . . . . ?
C22_1 C21_1 O25_1 C24_1 -16.0(18) . . . . ?
C20_1 C21_1 O25_1 C24_1 98.5(16) . . . . ?
O23_1 C24_1 O25_1 C21_1 26.6(17) . . . . ?
C27_1 C24_1 O25_1 C21_1 142.5(16) . . . . ?
C26_1 C24_1 O25_1 C21_1 -91.5(18) . . . . ?
O19_1 C20_1 C28_1 O29_1 172.4(15) . . . . ?
C21_1 C20_1 C28_1 O29_1 -68(2) . . . . ?
C20_1 C28_1 O29_1 Si30_1 -176.1(15) . . . . ?
C28_1 O29_1 Si30_1 C33_1 -100(2) . . . . ?
C28_1 O29_1 Si30_1 C32_1 26(3) . . . . ?
C28_1 O29_1 Si30_1 C31_1 146(2) . . . . ?
O29_1 Si30_1 C33_1 C36_1 55(2) . . . . ?
C32_1 Si30_1 C33_1 C36_1 -70(3) . . . . ?
C31_1 Si30_1 C33_1 C36_1 171(2) . . . . ?
O29_1 Si30_1 C33_1 C34_1 -72(2) . . . . ?
C32_1 Si30_1 C33_1 C34_1 163(2) . . . . ?
C31_1 Si30_1 C33_1 C34_1 44(3) . . . . ?
O29_1 Si30_1 C33_1 C35_1 172(2) . . . . ?
C32_1 Si30_1 C33_1 C35_1 46(3) . . . . ?
C31_1 Si30_1 C33_1 C35_1 -73(3) . . . . ?
Rb1 O1_2 C2_2 N3_2 33(2) . . . . ?
Rb1 O1_2 C2_2 C7_2 -147.5(11) . . . . ?
O1_2 C2_2 N3_2 C4_2 178.9(13) . . . . ?
C7_2 C2_2 N3_2 C4_2 -0.7(19) . . . . ?
C2_2 N3_2 C4_2 N5_2 -2(2) . . . . ?
C2_2 N3_2 C4_2 N11_2 -179.5(13) . . . . ?
N11_2 C4_2 N5_2 C6_2 -179.3(12) . . . . ?
N3_2 C4_2 N5_2 C6_2 3.5(18) . . . . ?
C4_2 N5_2 C6_2 C7_2 -2.4(19) . . . . ?
C4_2 N5_2 C6_2 N10_2 178.6(12) . . . . ?
N5_2 C6_2 C7_2 C2_2 0(2) . . . . ?
N10_2 C6_2 C7_2 C2_2 178.9(12) . . . . ?
N5_2 C6_2 C7_2 N8_2 -178.4(13) . . . . ?
N10_2 C6_2 C7_2 N8_2 0.7(15) . . . . ?
O1_2 C2_2 C7_2 C6_2 -177.8(14) . . . . ?
N3_2 C2_2 C7_2 C6_2 1.7(18) . . . . ?
O1_2 C2_2 C7_2 N8_2 0(3) . . . . ?
N3_2 C2_2 C7_2 N8_2 179.6(13) . . . . ?
C6_2 C7_2 N8_2 C9_2 -1.7(15) . . . . ?
C2_2 C7_2 N8_2 C9_2 -179.6(15) . . . . ?
C7_2 N8_2 C9_2 N10_2 2.0(16) . . . . ?
C7_2 N8_2 C9_2 C12_2 178.9(14) . . . . ?
N5_2 C6_2 N10_2 C9_2 179.7(13) . . . . ?
C7_2 C6_2 N10_2 C9_2 0.5(14) . . . . ?
N5_2 C6_2 N10_2 C18_2 -8(2) . . . . ?
C7_2 C6_2 N10_2 C18_2 172.8(12) . . . . ?
N8_2 C9_2 N10_2 C6_2 -1.7(16) . . . . ?
C12_2 C9_2 N10_2 C6_2 -178.5(14) . . . . ?
N8_2 C9_2 N10_2 C18_2 -174.4(12) . . . . ?
C12_2 C9_2 N10_2 C18_2 9(2) . . . . ?
N8_2 C9_2 C12_2 C13_2 44.9(19) . . . . ?
N10_2 C9_2 C12_2 C13_2 -138.5(14) . . . . ?
N8_2 C9_2 C12_2 C17_2 -136.3(17) . . . . ?
N10_2 C9_2 C12_2 C17_2 40(2) . . . . ?
C17_2 C12_2 C13_2 C14_2 1.3(14) . . . . ?
C9_2 C12_2 C13_2 C14_2 -179.9(13) . . . . ?
C12_2 C13_2 C14_2 C15_2 0.0(15) . . . . ?
C13_2 C14_2 C15_2 C16_2 -2(3) . . . . ?
C14_2 C15_2 C16_2 C17_2 2(4) . . . . ?
C13_2 C12_2 C17_2 C16_2 -1(3) . . . . ?
C9_2 C12_2 C17_2 C16_2 -179.6(18) . . . . ?
C15_2 C16_2 C17_2 C12_2 -1(3) . . . . ?
C6_2 N10_2 C18_2 O19_2 92.2(15) . . . . ?
C9_2 N10_2 C18_2 O19_2 -96.9(15) . . . . ?
C6_2 N10_2 C18_2 C22_2 -26.1(19) . . . . ?
C9_2 N10_2 C18_2 C22_2 144.8(13) . . . . ?
N10_2 C18_2 O19_2 C20_2 -106.7(11) . . . . ?
C22_2 C18_2 O19_2 C20_2 17.2(13) . . . . ?
C18_2 O19_2 C20_2 C21_2 -16.1(13) . . . . ?
C18_2 O19_2 C20_2 C28_2 107.7(11) . . . . ?
O19_2 C20_2 C21_2 O25_2 -109.6(12) . . . . ?
C28_2 C20_2 C21_2 O25_2 129.6(14) . . . . ?
O19_2 C20_2 C21_2 C22_2 7.9(13) . . . . ?
C28_2 C20_2 C21_2 C22_2 -112.9(13) . . . . ?
O25_2 C21_2 C22_2 O23_2 5.5(15) . . . . ?
C20_2 C21_2 C22_2 O23_2 -117.5(12) . . . . ?
O25_2 C21_2 C22_2 C18_2 125.3(11) . . . . ?
C20_2 C21_2 C22_2 C18_2 2.3(14) . . . . ?
O19_2 C18_2 C22_2 O23_2 103.8(12) . . . . ?
N10_2 C18_2 C22_2 O23_2 -135.5(12) . . . . ?
O19_2 C18_2 C22_2 C21_2 -11.6(13) . . . . ?
N10_2 C18_2 C22_2 C21_2 109.1(12) . . . . ?
C21_2 C22_2 O23_2 C24_2 9.1(16) . . . . ?
C18_2 C22_2 O23_2 C24_2 -107.3(13) . . . . ?
C22_2 O23_2 C24_2 O25_2 -20.6(17) . . . . ?
C22_2 O23_2 C24_2 C27_2 -132.1(17) . . . . ?
C22_2 O23_2 C24_2 C26_2 97(2) . . . . ?
C20_2 C21_2 O25_2 C24_2 99.8(14) . . . . ?
C22_2 C21_2 O25_2 C24_2 -17.8(16) . . . . ?
O23_2 C24_2 O25_2 C21_2 24.2(17) . . . . ?
C27_2 C24_2 O25_2 C21_2 133.7(16) . . . . ?
C26_2 C24_2 O25_2 C21_2 -96.5(19) . . . . ?
O19_2 C20_2 C28_2 O29_2 60.2(14) . . . . ?
C21_2 C20_2 C28_2 O29_2 179.8(11) . . . . ?
C20_2 C28_2 O29_2 Si30_2 -144.9(11) . . . . ?
C28_2 O29_2 Si30_2 C32_2 -81.8(16) . . . . ?
C28_2 O29_2 Si30_2 C33_2 161.7(13) . . . . ?
C28_2 O29_2 Si30_2 C31_2 41.7(16) . . . . ?
O29_2 Si30_2 C33_2 C36_2 176.7(16) . . . . ?
C32_2 Si30_2 C33_2 C36_2 57.6(19) . . . . ?
C31_2 Si30_2 C33_2 C36_2 -65.4(18) . . . . ?
O29_2 Si30_2 C33_2 C34_2 56.2(15) . . . . ?
C32_2 Si30_2 C33_2 C34_2 -62.9(16) . . . . ?
C31_2 Si30_2 C33_2 C34_2 174.1(13) . . . . ?
O29_2 Si30_2 C33_2 C35_2 -58.3(18) . . . . ?
C32_2 Si30_2 C33_2 C35_2 -177.4(18) . . . . ?
C31_2 Si30_2 C33_2 C35_2 59.6(18) . . . . ?
Rb1 O1_3 C2_3 N3_3 27(2) . . . . ?
Rb1 O1_3 C2_3 C7_3 -147.2(12) . . . . ?
O1_3 C2_3 N3_3 C4_3 -179.3(15) . . . . ?
C7_3 C2_3 N3_3 C4_3 -4(2) . . . . ?
Rb1 C2_3 N3_3 C4_3 -164.6(13) . . . . ?
C2_3 N3_3 C4_3 N5_3 1(3) . . . . ?
C2_3 N3_3 C4_3 N11_3 -178.1(16) . . . . ?
N11_3 C4_3 N5_3 C6_3 178.9(17) . . . . ?
N3_3 C4_3 N5_3 C6_3 0(2) . . . . ?
C4_3 N5_3 C6_3 C7_3 4(3) . . . . ?
C4_3 N5_3 C6_3 N10_3 178.7(17) . . . . ?
N5_3 C6_3 C7_3 N8_3 177.1(17) . . . . ?
N10_3 C6_3 C7_3 N8_3 1.2(19) . . . . ?
N5_3 C6_3 C7_3 C2_3 -8(3) . . . . ?
N10_3 C6_3 C7_3 C2_3 176.5(15) . . . . ?
O1_3 C2_3 C7_3 C6_3 -178.1(16) . . . . ?
N3_3 C2_3 C7_3 C6_3 7(2) . . . . ?
Rb1 C2_3 C7_3 C6_3 147.0(15) . . . . ?
O1_3 C2_3 C7_3 N8_3 -4(3) . . . . ?
N3_3 C2_3 C7_3 N8_3 -178.6(16) . . . . ?
Rb1 C2_3 C7_3 N8_3 -39(3) . . . . ?
C6_3 C7_3 N8_3 C9_3 -2(2) . . . . ?
C2_3 C7_3 N8_3 C9_3 -176.0(19) . . . . ?
C7_3 N8_3 C9_3 N10_3 1(2) . . . . ?
C7_3 N8_3 C9_3 C12_3 179.0(19) . . . . ?
N5_3 C6_3 N10_3 C9_3 -176.4(18) . . . . ?
C7_3 C6_3 N10_3 C9_3 -0.4(19) . . . . ?
N5_3 C6_3 N10_3 C18_3 0(3) . . . . ?
C7_3 C6_3 N10_3 C18_3 175.8(18) . . . . ?
N8_3 C9_3 N10_3 C6_3 -1(2) . . . . ?
C12_3 C9_3 N10_3 C6_3 -178(2) . . . . ?
N8_3 C9_3 N10_3 C18_3 -176.8(18) . . . . ?
C12_3 C9_3 N10_3 C18_3 6(3) . . . . ?
N8_3 C9_3 C12_3 C17_3 -137(2) . . . . ?
N10_3 C9_3 C12_3 C17_3 41(3) . . . . ?
N8_3 C9_3 C12_3 C13_3 44(3) . . . . ?
N10_3 C9_3 C12_3 C13_3 -138(2) . . . . ?
C17_3 C12_3 C13_3 C14_3 0.5(17) . . . . ?
C9_3 C12_3 C13_3 C14_3 179(2) . . . . ?
C12_3 C13_3 C14_3 C15_3 -3.4(17) . . . . ?
C13_3 C14_3 C15_3 C16_3 10(4) . . . . ?
C14_3 C15_3 C16_3 C17_3 -12(4) . . . . ?
C13_3 C12_3 C17_3 C16_3 -3(3) . . . . ?
C9_3 C12_3 C17_3 C16_3 178(2) . . . . ?
C15_3 C16_3 C17_3 C12_3 9(4) . . . . ?
C6_3 N10_3 C18_3 O19_3 92(2) . . . . ?
C9_3 N10_3 C18_3 O19_3 -93(2) . . . . ?
C6_3 N10_3 C18_3 C22_3 -27(3) . . . . ?
C9_3 N10_3 C18_3 C22_3 148.2(18) . . . . ?
N10_3 C18_3 O19_3 C20_3 -102.0(17) . . . . ?
C22_3 C18_3 O19_3 C20_3 23.2(19) . . . . ?
C18_3 O19_3 C20_3 C28_3 107(2) . . . . ?
C18_3 O19_3 C20_3 C21_3 -19(2) . . . . ?
O19_3 C20_3 C21_3 O25_3 -107.6(16) . . . . ?
C28_3 C20_3 C21_3 O25_3 138.7(19) . . . . ?
O19_3 C20_3 C21_3 C22_3 6.7(19) . . . . ?
C28_3 C20_3 C21_3 C22_3 -107(2) . . . . ?
O25_3 C21_3 C22_3 O23_3 7(2) . . . . ?
C20_3 C21_3 C22_3 O23_3 -110.6(17) . . . . ?
O25_3 C21_3 C22_3 C18_3 124.4(16) . . . . ?
C20_3 C21_3 C22_3 C18_3 6.4(17) . . . . ?
O19_3 C18_3 C22_3 O23_3 95.4(17) . . . . ?
N10_3 C18_3 C22_3 O23_3 -143.4(16) . . . . ?
O19_3 C18_3 C22_3 C21_3 -17.5(17) . . . . ?
N10_3 C18_3 C22_3 C21_3 103.7(17) . . . . ?
C21_3 C22_3 O23_3 C24_3 -7(2) . . . . ?
C18_3 C22_3 O23_3 C24_3 -120.7(19) . . . . ?
C22_3 O23_3 C24_3 O25_3 4(3) . . . . ?
C22_3 O23_3 C24_3 C26_3 -133(2) . . . . ?
C22_3 O23_3 C24_3 C27_3 116(2) . . . . ?
C22_3 C21_3 O25_3 C24_3 -6(2) . . . . ?
C20_3 C21_3 O25_3 C24_3 108.4(19) . . . . ?
O23_3 C24_3 O25_3 C21_3 1(3) . . . . ?
C26_3 C24_3 O25_3 C21_3 133(2) . . . . ?
C27_3 C24_3 O25_3 C21_3 -112(2) . . . . ?
O19_3 C20_3 C28_3 O29_3 160(3) . . . . ?
C21_3 C20_3 C28_3 O29_3 -84(3) . . . . ?
C20_3 C28_3 O29_3 Si30_3 -178(2) . . . . ?
C33_3 Si30_3 O29_3 C28_3 -176(3) . . . . ?
C32_3 Si30_3 O29_3 C28_3 64(3) . . . . ?
C31_3 Si30_3 O29_3 C28_3 -53(3) . . . . ?
O29_3 Si30_3 C33_3 C36_3 178(2) . . . . ?
C32_3 Si30_3 C33_3 C36_3 -62(3) . . . . ?
C31_3 Si30_3 C33_3 C36_3 61(2) . . . . ?
O29_3 Si30_3 C33_3 C34_3 52(3) . . . . ?
C32_3 Si30_3 C33_3 C34_3 172(3) . . . . ?
C31_3 Si30_3 C33_3 C34_3 -65(3) . . . . ?
O29_3 Si30_3 C33_3 C35_3 -64(2) . . . . ?
C32_3 Si30_3 C33_3 C35_3 56(2) . . . . ?
C31_3 Si30_3 C33_3 C35_3 178.6(19) . . . . ?
Rb1 O1_4 C2_4 N3_4 39.5(17) . . . . ?
Rb1 O1_4 C2_4 C7_4 -141.2(12) . . . . ?
O1_4 C2_4 N3_4 C4_4 177.9(14) . . . . ?
C7_4 C2_4 N3_4 C4_4 -2(2) . . . . ?
Rb1 C2_4 N3_4 C4_4 -159.2(13) . . . . ?
C2_4 N3_4 C4_4 N5_4 0(3) . . . . ?
C2_4 N3_4 C4_4 N11_4 -178.8(16) . . . . ?
N3_4 C4_4 N5_4 C6_4 2(2) . . . . ?
N11_4 C4_4 N5_4 C6_4 -179.4(17) . . . . ?
C4_4 N5_4 C6_4 N10_4 -179.0(16) . . . . ?
C4_4 N5_4 C6_4 C7_4 -2(2) . . . . ?
N5_4 C6_4 C7_4 N8_4 -179.5(16) . . . . ?
N10_4 C6_4 C7_4 N8_4 -2.1(17) . . . . ?
N5_4 C6_4 C7_4 C2_4 1(2) . . . . ?
N10_4 C6_4 C7_4 C2_4 178.1(13) . . . . ?
O1_4 C2_4 C7_4 N8_4 2(3) . . . . ?
N3_4 C2_4 C7_4 N8_4 -178.6(14) . . . . ?
Rb1 C2_4 C7_4 N8_4 -48(3) . . . . ?
O1_4 C2_4 C7_4 C6_4 -178.3(14) . . . . ?
N3_4 C2_4 C7_4 C6_4 1.1(19) . . . . ?
Rb1 C2_4 C7_4 C6_4 132.0(16) . . . . ?
C6_4 C7_4 N8_4 C9_4 1.8(18) . . . . ?
C2_4 C7_4 N8_4 C9_4 -178.5(16) . . . . ?
C7_4 N8_4 C9_4 N10_4 -0.8(19) . . . . ?
C7_4 N8_4 C9_4 C12_4 175.8(15) . . . . ?
N5_4 C6_4 N10_4 C9_4 179.0(17) . . . . ?
C7_4 C6_4 N10_4 C9_4 1.5(17) . . . . ?
N5_4 C6_4 N10_4 C18_4 0(3) . . . . ?
C7_4 C6_4 N10_4 C18_4 -177.4(15) . . . . ?
N8_4 C9_4 N10_4 C6_4 0(2) . . . . ?
C12_4 C9_4 N10_4 C6_4 -176.9(16) . . . . ?
N8_4 C9_4 N10_4 C18_4 178.5(15) . . . . ?
C12_4 C9_4 N10_4 C18_4 2(3) . . . . ?
N8_4 C9_4 C12_4 C13_4 43(2) . . . . ?
N10_4 C9_4 C12_4 C13_4 -141.3(17) . . . . ?
N8_4 C9_4 C12_4 C17_4 -134(2) . . . . ?
N10_4 C9_4 C12_4 C17_4 42(3) . . . . ?
C17_4 C12_4 C13_4 C14_4 -0.6(16) . . . . ?
C9_4 C12_4 C13_4 C14_4 -176.7(16) . . . . ?
C12_4 C13_4 C14_4 C15_4 0.1(16) . . . . ?
C13_4 C14_4 C15_4 C16_4 0(3) . . . . ?
C14_4 C15_4 C16_4 C17_4 -1(4) . . . . ?
C13_4 C12_4 C17_4 C16_4 1(3) . . . . ?
C9_4 C12_4 C17_4 C16_4 177(2) . . . . ?
C15_4 C16_4 C17_4 C12_4 0(4) . . . . ?
C6_4 N10_4 C18_4 O19_4 86(2) . . . . ?
C9_4 N10_4 C18_4 O19_4 -93(2) . . . . ?
C6_4 N10_4 C18_4 C22_4 -35(2) . . . . ?
C9_4 N10_4 C18_4 C22_4 145.8(16) . . . . ?
N10_4 C18_4 O19_4 C20_4 -113.3(15) . . . . ?
C22_4 C18_4 O19_4 C20_4 11.2(17) . . . . ?
C18_4 O19_4 C20_4 C28_4 111.0(15) . . . . ?
C18_4 O19_4 C20_4 C21_4 -13.6(17) . . . . ?
O19_4 C20_4 C21_4 O25_4 -102.5(17) . . . . ?
C28_4 C20_4 C21_4 O25_4 139.7(17) . . . . ?
O19_4 C20_4 C21_4 C22_4 9.9(17) . . . . ?
C28_4 C20_4 C21_4 C22_4 -107.9(16) . . . . ?
O25_4 C21_4 C22_4 O23_4 -5(2) . . . . ?
C20_4 C21_4 C22_4 O23_4 -120.7(15) . . . . ?
O25_4 C21_4 C22_4 C18_4 112.1(19) . . . . ?
C20_4 C21_4 C22_4 C18_4 -3.3(17) . . . . ?
O19_4 C18_4 C22_4 O23_4 109.4(14) . . . . ?
N10_4 C18_4 C22_4 O23_4 -128.6(14) . . . . ?
O19_4 C18_4 C22_4 C21_4 -4.6(17) . . . . ?
N10_4 C18_4 C22_4 C21_4 117.4(15) . . . . ?
C21_4 C22_4 O23_4 C24_4 -11(2) . . . . ?
C18_4 C22_4 O23_4 C24_4 -126.2(16) . . . . ?
C22_4 O23_4 C24_4 O25_4 24(3) . . . . ?
C22_4 O23_4 C24_4 C26_4 145(2) . . . . ?
C22_4 O23_4 C24_4 C27_4 -94(2) . . . . ?
O23_4 C24_4 O25_4 C21_4 -27(3) . . . . ?
C26_4 C24_4 O25_4 C21_4 -151(3) . . . . ?
C27_4 C24_4 O25_4 C21_4 88(3) . . . . ?
C22_4 C21_4 O25_4 C24_4 21(3) . . . . ?
C20_4 C21_4 O25_4 C24_4 132(2) . . . . ?
O19_4 C20_4 C28_4 O29_4 175.0(14) . . . . ?
C21_4 C20_4 C28_4 O29_4 -64.8(17) . . . . ?
C20_4 C28_4 O29_4 Si30_4 -178.4(14) . . . . ?
C33_4 Si30_4 O29_4 C28_4 172.8(18) . . . . ?
C31_4 Si30_4 O29_4 C28_4 -62(2) . . . . ?
C32_4 Si30_4 O29_4 C28_4 52(2) . . . . ?
O29_4 Si30_4 C33_4 C34_4 57(3) . . . . ?
C31_4 Si30_4 C33_4 C34_4 -69(3) . . . . ?
C32_4 Si30_4 C33_4 C34_4 177(3) . . . . ?
O29_4 Si30_4 C33_4 C35_4 -63(3) . . . . ?
C31_4 Si30_4 C33_4 C35_4 171(3) . . . . ?
C32_4 Si30_4 C33_4 C35_4 57(3) . . . . ?
O29_4 Si30_4 C33_4 C36_4 179(3) . . . . ?
C31_4 Si30_4 C33_4 C36_4 53(3) . . . . ?
C32_4 Si30_4 C33_4 C36_4 -61(3) . . . . ?
Rb1 O1_5 C2_5 N3_5 36.2(18) . . . . ?
Rb1 O1_5 C2_5 C7_5 -148.3(10) . . . . ?
O1_5 C2_5 N3_5 C4_5 176.9(13) . . . . ?
C7_5 C2_5 N3_5 C4_5 0.8(19) . . . . ?
Rb1 C2_5 N3_5 C4_5 -163.2(12) . . . . ?
C2_5 N3_5 C4_5 N11_5 179.4(13) . . . . ?
C2_5 N3_5 C4_5 N5_5 -1(2) . . . . ?
N11_5 C4_5 N5_5 C6_5 -179.7(12) . . . . ?
N3_5 C4_5 N5_5 C6_5 0.9(18) . . . . ?
C4_5 N5_5 C6_5 N10_5 179.4(12) . . . . ?
C4_5 N5_5 C6_5 C7_5 -0.6(19) . . . . ?
O1_5 C2_5 C7_5 N8_5 7(2) . . . . ?
N3_5 C2_5 C7_5 N8_5 -177.0(13) . . . . ?
Rb1 C2_5 C7_5 N8_5 -32(3) . . . . ?
O1_5 C2_5 C7_5 C6_5 -176.3(13) . . . . ?
N3_5 C2_5 C7_5 C6_5 -0.5(17) . . . . ?
Rb1 C2_5 C7_5 C6_5 144.5(13) . . . . ?
N5_5 C6_5 C7_5 N8_5 177.7(12) . . . . ?
N10_5 C6_5 C7_5 N8_5 -2.3(14) . . . . ?
N5_5 C6_5 C7_5 C2_5 0(2) . . . . ?
N10_5 C6_5 C7_5 C2_5 -179.6(11) . . . . ?
C2_5 C7_5 N8_5 C9_5 180.0(14) . . . . ?
C6_5 C7_5 N8_5 C9_5 3.2(14) . . . . ?
C7_5 N8_5 C9_5 N10_5 -3.0(15) . . . . ?
C7_5 N8_5 C9_5 C12_5 178.4(13) . . . . ?
N8_5 C9_5 N10_5 C6_5 1.6(15) . . . . ?
C12_5 C9_5 N10_5 C6_5 -179.8(13) . . . . ?
N8_5 C9_5 N10_5 C18_5 -177.1(12) . . . . ?
C12_5 C9_5 N10_5 C18_5 2(2) . . . . ?
N5_5 C6_5 N10_5 C9_5 -179.5(13) . . . . ?
C7_5 C6_5 N10_5 C9_5 0.5(14) . . . . ?
N5_5 C6_5 N10_5 C18_5 -1(2) . . . . ?
C7_5 C6_5 N10_5 C18_5 179.2(12) . . . . ?
N8_5 C9_5 C12_5 C17_5 -139.2(15) . . . . ?
N10_5 C9_5 C12_5 C17_5 42(2) . . . . ?
N8_5 C9_5 C12_5 C13_5 40.6(18) . . . . ?
N10_5 C9_5 C12_5 C13_5 -137.9(13) . . . . ?
C17_5 C12_5 C13_5 C14_5 1.2(12) . . . . ?
C9_5 C12_5 C13_5 C14_5 -178.6(12) . . . . ?
C12_5 C13_5 C14_5 C15_5 0.5(14) . . . . ?
C13_5 C14_5 C15_5 C16_5 1(3) . . . . ?
C14_5 C15_5 C16_5 C17_5 -3(3) . . . . ?
C13_5 C12_5 C17_5 C16_5 -4(2) . . . . ?
C9_5 C12_5 C17_5 C16_5 175.9(15) . . . . ?
C15_5 C16_5 C17_5 C12_5 5(3) . . . . ?
C9_5 N10_5 C18_5 O19_5 -93.0(17) . . . . ?
C6_5 N10_5 C18_5 O19_5 88.7(14) . . . . ?
C9_5 N10_5 C18_5 C22_5 144.7(14) . . . . ?
C6_5 N10_5 C18_5 C22_5 -34(2) . . . . ?
N10_5 C18_5 O19_5 C20_5 -106.2(12) . . . . ?
C22_5 C18_5 O19_5 C20_5 17.4(16) . . . . ?
C18_5 O19_5 C20_5 C28_5 109.4(13) . . . . ?
C18_5 O19_5 C20_5 C21_5 -14.6(16) . . . . ?
O19_5 C20_5 C21_5 O25_5 -108.5(15) . . . . ?
C28_5 C20_5 C21_5 O25_5 129.3(16) . . . . ?
O19_5 C20_5 C21_5 C22_5 5.8(17) . . . . ?
C28_5 C20_5 C21_5 C22_5 -116.4(15) . . . . ?
O25_5 C21_5 C22_5 O23_5 2.6(16) . . . . ?
C20_5 C21_5 C22_5 O23_5 -117.5(15) . . . . ?
O25_5 C21_5 C22_5 C18_5 123.9(12) . . . . ?
C20_5 C21_5 C22_5 C18_5 3.9(16) . . . . ?
O19_5 C18_5 C22_5 O23_5 102.9(16) . . . . ?
N10_5 C18_5 C22_5 O23_5 -134.2(15) . . . . ?
O19_5 C18_5 C22_5 C21_5 -12.9(16) . . . . ?
N10_5 C18_5 C22_5 C21_5 110.0(14) . . . . ?
C21_5 C22_5 O23_5 C24_5 9.4(18) . . . . ?
C18_5 C22_5 O23_5 C24_5 -104.0(16) . . . . ?
C22_5 O23_5 C24_5 O25_5 -18.0(19) . . . . ?
C22_5 O23_5 C24_5 C26_5 -143.2(19) . . . . ?
C22_5 O23_5 C24_5 C27_5 98(2) . . . . ?
O23_5 C24_5 O25_5 C21_5 19.5(18) . . . . ?
C26_5 C24_5 O25_5 C21_5 132(2) . . . . ?
C27_5 C24_5 O25_5 C21_5 -94.4(19) . . . . ?
C20_5 C21_5 O25_5 C24_5 101.8(16) . . . . ?
C22_5 C21_5 O25_5 C24_5 -13.8(16) . . . . ?
O19_5 C20_5 C28_5 O29_5^b 68(2) . . . . ?
C21_5 C20_5 C28_5 O29_5^b -171(2) . . . . ?
O19_5 C20_5 C28_5 O29_5^a 69.7(19) . . . . ?
C21_5 C20_5 C28_5 O29_5^a -169.2(16) . . . . ?
C20_5 C28_5 O29_5^a Si30_5^a -82(3) . . . . ?
C28_5 O29_5^a Si30_5^a C31_5^a 97(4) . . . . ?
C28_5 O29_5^a Si30_5^a C33_5^a -144(3) . . . . ?
C28_5 O29_5^a Si30_5^a C32_5^a -31(4) . . . . ?
O29_5^a Si30_5^a C33_5^a C36_5^a -179(3) . . . . ?
C31_5^a Si30_5^a C33_5^a C36_5^a -57(4) . . . . ?
C32_5^a Si30_5^a C33_5^a C36_5^a 65(3) . . . . ?
O29_5^a Si30_5^a C33_5^a C34_5^a 59(3) . . . . ?
C31_5^a Si30_5^a C33_5^a C34_5^a -180(3) . . . . ?
C32_5^a Si30_5^a C33_5^a C34_5^a -58(3) . . . . ?
O29_5^a Si30_5^a C33_5^a C35_5^a -60(3) . . . . ?
C31_5^a Si30_5^a C33_5^a C35_5^a 61(3) . . . . ?
C32_5^a Si30_5^a C33_5^a C35_5^a -177(2) . . . . ?
C20_5 C28_5 O29_5^b Si30_5^b -113(4) . . . . ?
C31_5^b Si30_5^b O29_5^b C28_5 -117(4) . . . . ?
C32_5^b Si30_5^b O29_5^b C28_5 4(5) . . . . ?
C33_5^b Si30_5^b O29_5^b C28_5 123(4) . . . . ?
O29_5^b Si30_5^b C33_5^b C35_5^b -56(3) . . . . ?
C31_5^b Si30_5^b C33_5^b C35_5^b 180(3) . . . . ?
C32_5^b Si30_5^b C33_5^b C35_5^b 59(3) . . . . ?
O29_5^b Si30_5^b C33_5^b C34_5^b 62(3) . . . . ?
C31_5^b Si30_5^b C33_5^b C34_5^b -62(3) . . . . ?
C32_5^b Si30_5^b C33_5^b C34_5^b 177(3) . . . . ?
O29_5^b Si30_5^b C33_5^b C36_5^b -176(3) . . . . ?
C31_5^b Si30_5^b C33_5^b C36_5^b 60(3) . . . . ?
C32_5^b Si30_5^b C33_5^b C36_5^b -61(3) . . . . ?
Rb1 O1_6 C2_6 N3_6 44(2) . . . . ?
Rb1 O1_6 C2_6 C7_6 -138.8(12) . . . . ?
O1_6 C2_6 N3_6 C4_6 177.2(15) . . . . ?
C7_6 C2_6 N3_6 C4_6 0(2) . . . . ?
Rb1 C2_6 N3_6 C4_6 -157.2(13) . . . . ?
C2_6 N3_6 C4_6 N5_6 -4(3) . . . . ?
C2_6 N3_6 C4_6 N11_6 -179.2(16) . . . . ?
N11_6 C4_6 N5_6 C6_6 -179.8(15) . . . . ?
N3_6 C4_6 N5_6 C6_6 5(2) . . . . ?
C4_6 N5_6 C6_6 C7_6 -3(2) . . . . ?
C4_6 N5_6 C6_6 N10_6 176.6(14) . . . . ?
N5_6 C6_6 C7_6 N8_6 179.4(13) . . . . ?
N10_6 C6_6 C7_6 N8_6 0.0(15) . . . . ?
N5_6 C6_6 C7_6 C2_6 -1(2) . . . . ?
N10_6 C6_6 C7_6 C2_6 179.3(12) . . . . ?
O1_6 C2_6 C7_6 C6_6 -174.7(15) . . . . ?
N3_6 C2_6 C7_6 C6_6 3(2) . . . . ?
Rb1 C2_6 C7_6 C6_6 136.5(14) . . . . ?
O1_6 C2_6 C7_6 N8_6 5(3) . . . . ?
N3_6 C2_6 C7_6 N8_6 -178.2(13) . . . . ?
Rb1 C2_6 C7_6 N8_6 -44(3) . . . . ?
C6_6 C7_6 N8_6 C9_6 0.6(15) . . . . ?
C2_6 C7_6 N8_6 C9_6 -178.7(15) . . . . ?
C7_6 N8_6 C9_6 N10_6 -0.9(14) . . . . ?
C7_6 N8_6 C9_6 C12_6 178.6(11) . . . . ?
C7_6 C6_6 N10_6 C9_6 -0.5(14) . . . . ?
N5_6 C6_6 N10_6 C9_6 -179.9(13) . . . . ?
C7_6 C6_6 N10_6 C18_6 -176.7(13) . . . . ?
N5_6 C6_6 N10_6 C18_6 4(2) . . . . ?
N8_6 C9_6 N10_6 C6_6 0.9(14) . . . . ?
C12_6 C9_6 N10_6 C6_6 -178.6(12) . . . . ?
N8_6 C9_6 N10_6 C18_6 177.3(12) . . . . ?
C12_6 C9_6 N10_6 C18_6 -2(2) . . . . ?
N8_6 C9_6 C12_6 C13_6 45.4(17) . . . . ?
N10_6 C9_6 C12_6 C13_6 -135.1(12) . . . . ?
N8_6 C9_6 C12_6 C17_6 -130.4(14) . . . . ?
N10_6 C9_6 C12_6 C17_6 49.0(19) . . . . ?
C17_6 C12_6 C13_6 C14_6 -1.8(13) . . . . ?
C9_6 C12_6 C13_6 C14_6 -177.7(12) . . . . ?
C12_6 C13_6 C14_6 C15_6 -3.9(14) . . . . ?
C13_6 C14_6 C15_6 C16_6 8(3) . . . . ?
C14_6 C15_6 C16_6 C17_6 -6(3) . . . . ?
C15_6 C16_6 C17_6 C12_6 1(3) . . . . ?
C13_6 C12_6 C17_6 C16_6 3(2) . . . . ?
C9_6 C12_6 C17_6 C16_6 179.2(16) . . . . ?
C6_6 N10_6 C18_6 O19_6 79.5(17) . . . . ?
C9_6 N10_6 C18_6 O19_6 -96.1(14) . . . . ?
C6_6 N10_6 C18_6 C22_6 -40.9(19) . . . . ?
C9_6 N10_6 C18_6 C22_6 143.6(13) . . . . ?
N10_6 C18_6 O19_6 C20_6 -121.8(12) . . . . ?
C22_6 C18_6 O19_6 C20_6 3.0(15) . . . . ?
C18_6 O19_6 C20_6 C28_6 121.4(14) . . . . ?
C18_6 O19_6 C20_6 C21_6 3.4(15) . . . . ?
O19_6 C20_6 C21_6 O25_6 -120.0(14) . . . . ?
C28_6 C20_6 C21_6 O25_6 126.0(15) . . . . ?
O19_6 C20_6 C21_6 C22_6 -8.3(17) . . . . ?
C28_6 C20_6 C21_6 C22_6 -122.2(14) . . . . ?
O25_6 C21_6 C22_6 O23_6 -5(3) . . . . ?
C20_6 C21_6 C22_6 O23_6 -123(2) . . . . ?
O25_6 C21_6 C22_6 C18_6 127.6(17) . . . . ?
C20_6 C21_6 C22_6 C18_6 9.8(18) . . . . ?
O19_6 C18_6 C22_6 O23_6 116.7(18) . . . . ?
N10_6 C18_6 C22_6 O23_6 -123.8(18) . . . . ?
O19_6 C18_6 C22_6 C21_6 -8.3(17) . . . . ?
N10_6 C18_6 C22_6 C21_6 111.2(15) . . . . ?
C21_6 C22_6 O23_6 C24_6 18(3) . . . . ?
C18_6 C22_6 O23_6 C24_6 -107(2) . . . . ?
C22_6 O23_6 C24_6 O25_6 -24(3) . . . . ?
C22_6 O23_6 C24_6 C27_6 113(2) . . . . ?
C22_6 O23_6 C24_6 C26_6 -136(2) . . . . ?
C27_6 C24_6 O25_6 C21_6 -90(3) . . . . ?
O23_6 C24_6 O25_6 C21_6 21(3) . . . . ?
C26_6 C24_6 O25_6 C21_6 124(2) . . . . ?
C22_6 C21_6 O25_6 C24_6 -11(2) . . . . ?
C20_6 C21_6 O25_6 C24_6 101(2) . . . . ?
O19_6 C20_6 C28_6 O29_6 175.8(15) . . . . ?
C21_6 C20_6 C28_6 O29_6 -66.4(18) . . . . ?
C20_6 C28_6 O29_6 Si30_6 -171.9(18) . . . . ?
C33_6 Si30_6 O29_6 C28_6 142(2) . . . . ?
C32_6 Si30_6 O29_6 C28_6 11(3) . . . . ?
C31_6 Si30_6 O29_6 C28_6 -108(3) . . . . ?
O29_6 Si30_6 C33_6 C34_6 22(4) . . . . ?
C32_6 Si30_6 C33_6 C34_6 154(4) . . . . ?
C31_6 Si30_6 C33_6 C34_6 -84(4) . . . . ?
O29_6 Si30_6 C33_6 C35_6 -106(4) . . . . ?
C32_6 Si30_6 C33_6 C35_6 25(4) . . . . ?
C31_6 Si30_6 C33_6 C35_6 147(4) . . . . ?
O29_6 Si30_6 C33_6 C36_6 143(4) . . . . ?
C32_6 Si30_6 C33_6 C36_6 -85(4) . . . . ?
C31_6 Si30_6 C33_6 C36_6 37(4) . . . . ?
Rb1 O1_7 C2_7 N3_7 46.2(18) . . . . ?
Rb1 O1_7 C2_7 C7_7 -130.6(13) . . . . ?
O1_7 C2_7 N3_7 C4_7 175.4(13) . . . . ?
C7_7 C2_7 N3_7 C4_7 -7(2) . . . . ?
Rb1 C2_7 N3_7 C4_7 -157.9(11) . . . . ?
C2_7 N3_7 C4_7 N11_7 -177.5(14) . . . . ?
C2_7 N3_7 C4_7 N5_7 5(2) . . . . ?
N3_7 C4_7 N5_7 C6_7 1(2) . . . . ?
N11_7 C4_7 N5_7 C6_7 -176.5(13) . . . . ?
C4_7 N5_7 C6_7 C7_7 -4(2) . . . . ?
C4_7 N5_7 C6_7 N10_7 -177.0(15) . . . . ?
N5_7 C6_7 C7_7 N8_7 -175.7(15) . . . . ?
N10_7 C6_7 C7_7 N8_7 -1.5(18) . . . . ?
N5_7 C6_7 C7_7 C2_7 1(3) . . . . ?
N10_7 C6_7 C7_7 C2_7 175.6(13) . . . . ?
O1_7 C2_7 C7_7 C6_7 -178.8(15) . . . . ?
N3_7 C2_7 C7_7 C6_7 4(2) . . . . ?
Rb1 C2_7 C7_7 C6_7 129.5(14) . . . . ?
O1_7 C2_7 C7_7 N8_7 -2(3) . . . . ?
N3_7 C2_7 C7_7 N8_7 -179.2(14) . . . . ?
Rb1 C2_7 C7_7 N8_7 -54(2) . . . . ?
C6_7 C7_7 N8_7 C9_7 1.3(19) . . . . ?
C2_7 C7_7 N8_7 C9_7 -175.4(16) . . . . ?
C7_7 N8_7 C9_7 N10_7 -0.5(19) . . . . ?
C7_7 N8_7 C9_7 C12_7 -176.2(16) . . . . ?
N5_7 C6_7 N10_7 C9_7 175.3(17) . . . . ?
C7_7 C6_7 N10_7 C9_7 1.1(17) . . . . ?
N5_7 C6_7 N10_7 C18_7 -6(3) . . . . ?
C7_7 C6_7 N10_7 C18_7 -179.8(16) . . . . ?
N8_7 C9_7 N10_7 C6_7 0(2) . . . . ?
C12_7 C9_7 N10_7 C6_7 175.0(17) . . . . ?
N8_7 C9_7 N10_7 C18_7 -179.5(16) . . . . ?
C12_7 C9_7 N10_7 C18_7 -4(3) . . . . ?
N8_7 C9_7 C12_7 C13_7 34(3) . . . . ?
N10_7 C9_7 C12_7 C13_7 -140.7(19) . . . . ?
N8_7 C9_7 C12_7 C17_7 -136(2) . . . . ?
N10_7 C9_7 C12_7 C17_7 49(3) . . . . ?
C17_7 C12_7 C13_7 C14_7 -1.9(17) . . . . ?
C9_7 C12_7 C13_7 C14_7 -172(2) . . . . ?
C12_7 C13_7 C14_7 C15_7 1.8(19) . . . . ?
C13_7 C14_7 C15_7 C16_7 -7(4) . . . . ?
C14_7 C15_7 C16_7 C17_7 13(5) . . . . ?
C13_7 C12_7 C17_7 C16_7 7(3) . . . . ?
C9_7 C12_7 C17_7 C16_7 177(2) . . . . ?
C15_7 C16_7 C17_7 C12_7 -12(4) . . . . ?
C6_7 N10_7 C18_7 O19_7 92(2) . . . . ?
C9_7 N10_7 C18_7 O19_7 -90(2) . . . . ?
C6_7 N10_7 C18_7 C22_7 -34(2) . . . . ?
C9_7 N10_7 C18_7 C22_7 144.9(18) . . . . ?
N10_7 C18_7 O19_7 C20_7 -118.3(19) . . . . ?
C22_7 C18_7 O19_7 C20_7 11(2) . . . . ?
C18_7 O19_7 C20_7 C28_7 109(3) . . . . ?
C18_7 O19_7 C20_7 C21_7 -22(2) . . . . ?
O19_7 C20_7 C21_7 O25_7 -83(2) . . . . ?
C28_7 C20_7 C21_7 O25_7 148(2) . . . . ?
O19_7 C20_7 C21_7 C22_7 24(2) . . . . ?
C28_7 C20_7 C21_7 C22_7 -105(2) . . . . ?
O19_7 C18_7 C22_7 O23_7 117.8(18) . . . . ?
N10_7 C18_7 C22_7 O23_7 -118.7(19) . . . . ?
O19_7 C18_7 C22_7 C21_7 5(2) . . . . ?
N10_7 C18_7 C22_7 C21_7 128.0(17) . . . . ?
O25_7 C21_7 C22_7 O23_7 -23(3) . . . . ?
C20_7 C21_7 C22_7 O23_7 -133.1(19) . . . . ?
O25_7 C21_7 C22_7 C18_7 93(2) . . . . ?
C20_7 C21_7 C22_7 C18_7 -17(2) . . . . ?
C18_7 C22_7 O23_7 C24_7 -104.0(19) . . . . ?
C21_7 C22_7 O23_7 C24_7 5(2) . . . . ?
C22_7 O23_7 C24_7 O25_7 15(3) . . . . ?
C22_7 O23_7 C24_7 C27_7 125(3) . . . . ?
C22_7 O23_7 C24_7 C26_7 -103(3) . . . . ?
O23_7 C24_7 O25_7 C21_7 -30(3) . . . . ?
C27_7 C24_7 O25_7 C21_7 -144(2) . . . . ?
C26_7 C24_7 O25_7 C21_7 86(3) . . . . ?
C20_7 C21_7 O25_7 C24_7 141(2) . . . . ?
C22_7 C21_7 O25_7 C24_7 31(3) . . . . ?
O19_7 C20_7 C28_7 O29_7 178(3) . . . . ?
C21_7 C20_7 C28_7 O29_7 -58(4) . . . . ?
C20_7 C28_7 O29_7 Si30_7 -142(3) . . . . ?
C31_7 Si30_7 O29_7 C28_7 -161(3) . . . . ?
C33_7 Si30_7 O29_7 C28_7 77(4) . . . . ?
C32_7 Si30_7 O29_7 C28_7 -44(4) . . . . ?
O29_7 Si30_7 C33_7 C35_7 -50(3) . . . . ?
C31_7 Si30_7 C33_7 C35_7 -175(2) . . . . ?
C32_7 Si30_7 C33_7 C35_7 70(3) . . . . ?
O29_7 Si30_7 C33_7 C36_7 -177(3) . . . . ?
C31_7 Si30_7 C33_7 C36_7 59(3) . . . . ?
C32_7 Si30_7 C33_7 C36_7 -56(4) . . . . ?
O29_7 Si30_7 C33_7 C34_7 68(3) . . . . ?
C31_7 Si30_7 C33_7 C34_7 -56(3) . . . . ?
C32_7 Si30_7 C33_7 C34_7 -171(3) . . . . ?
Rb1 O1_8 C2_8 N3_8 39.6(15) . . . . ?
Rb1 O1_8 C2_8 C7_8 -141.5(11) . . . . ?
O1_8 C2_8 N3_8 C4_8 179.0(11) . . . . ?
C7_8 C2_8 N3_8 C4_8 -0.1(17) . . . . ?
C2_8 N3_8 C4_8 N5_8 0(2) . . . . ?
C2_8 N3_8 C4_8 N11_8 -178.0(12) . . . . ?
N11_8 C4_8 N5_8 C6_8 177.1(12) . . . . ?
N3_8 C4_8 N5_8 C6_8 -0.8(18) . . . . ?
C4_8 N5_8 C6_8 C7_8 2.0(19) . . . . ?
C4_8 N5_8 C6_8 N10_8 -179.3(12) . . . . ?
N5_8 C6_8 C7_8 N8_8 176.6(13) . . . . ?
N10_8 C6_8 C7_8 N8_8 -2.2(15) . . . . ?
N5_8 C6_8 C7_8 C2_8 -2(2) . . . . ?
N10_8 C6_8 C7_8 C2_8 178.9(11) . . . . ?
O1_8 C2_8 C7_8 C6_8 -177.9(12) . . . . ?
N3_8 C2_8 C7_8 C6_8 1.1(17) . . . . ?
O1_8 C2_8 C7_8 N8_8 3(2) . . . . ?
N3_8 C2_8 C7_8 N8_8 -177.6(12) . . . . ?
C6_8 C7_8 N8_8 C9_8 3.0(15) . . . . ?
C2_8 C7_8 N8_8 C9_8 -178.3(14) . . . . ?
C7_8 N8_8 C9_8 N10_8 -2.6(16) . . . . ?
C7_8 N8_8 C9_8 C12_8 175.8(15) . . . . ?
C7_8 C6_8 N10_8 C9_8 0.6(14) . . . . ?
N5_8 C6_8 N10_8 C9_8 -178.3(13) . . . . ?
C7_8 C6_8 N10_8 C18_8 -174.1(12) . . . . ?
N5_8 C6_8 N10_8 C18_8 7(2) . . . . ?
N8_8 C9_8 N10_8 C6_8 1.3(16) . . . . ?
C12_8 C9_8 N10_8 C6_8 -177.0(16) . . . . ?
N8_8 C9_8 N10_8 C18_8 176.2(12) . . . . ?
C12_8 C9_8 N10_8 C18_8 -2(2) . . . . ?
N8_8 C9_8 C12_8 C13_8 37(2) . . . . ?
N10_8 C9_8 C12_8 C13_8 -144.9(18) . . . . ?
N8_8 C9_8 C12_8 C17_8 -129(2) . . . . ?
N10_8 C9_8 C12_8 C17_8 49(3) . . . . ?
C17_8 C12_8 C13_8 C14_8 0.1(16) . . . . ?
C9_8 C12_8 C13_8 C14_8 -166(2) . . . . ?
C12_8 C13_8 C14_8 C15_8 1.4(17) . . . . ?
C13_8 C14_8 C15_8 C16_8 -3(4) . . . . ?
C14_8 C15_8 C16_8 C17_8 3(5) . . . . ?
C13_8 C12_8 C17_8 C16_8 0(3) . . . . ?
C9_8 C12_8 C17_8 C16_8 165(3) . . . . ?
C15_8 C16_8 C17_8 C12_8 -2(4) . . . . ?
C6_8 N10_8 C18_8 O19_8 93.1(15) . . . . ?
C9_8 N10_8 C18_8 O19_8 -80.5(15) . . . . ?
C6_8 N10_8 C18_8 C22_8 -28.4(17) . . . . ?
C9_8 N10_8 C18_8 C22_8 158.0(13) . . . . ?
N10_8 C18_8 O19_8 C20_8 -96.2(12) . . . . ?
C22_8 C18_8 O19_8 C20_8 28.7(12) . . . . ?
C18_8 O19_8 C20_8 C21_8 -23.4(13) . . . . ?
C18_8 O19_8 C20_8 C28_8 97.4(14) . . . . ?
O19_8 C20_8 C21_8 O25_8 -102.6(12) . . . . ?
C28_8 C20_8 C21_8 O25_8 136.7(13) . . . . ?
O19_8 C20_8 C21_8 C22_8 7.8(12) . . . . ?
C28_8 C20_8 C21_8 C22_8 -112.8(12) . . . . ?
O19_8 C18_8 C22_8 O23_8 87.6(11) . . . . ?
N10_8 C18_8 C22_8 O23_8 -147.5(10) . . . . ?
O19_8 C18_8 C22_8 C21_8 -22.4(11) . . . . ?
N10_8 C18_8 C22_8 C21_8 102.5(11) . . . . ?
O25_8 C21_8 C22_8 O23_8 13.6(15) . . . . ?
C20_8 C21_8 C22_8 O23_8 -104.3(11) . . . . ?
O25_8 C21_8 C22_8 C18_8 126.2(11) . . . . ?
C20_8 C21_8 C22_8 C18_8 8.3(11) . . . . ?
C18_8 C22_8 O23_8 C24_8 -140.1(13) . . . . ?
C21_8 C22_8 O23_8 C24_8 -30.4(15) . . . . ?
C22_8 O23_8 C24_8 O25_8 36.7(15) . . . . ?
C22_8 O23_8 C24_8 C26_8 -84.6(16) . . . . ?
C22_8 O23_8 C24_8 C27_8 154.6(15) . . . . ?
O23_8 C24_8 O25_8 C21_8 -28.2(17) . . . . ?
C26_8 C24_8 O25_8 C21_8 94.0(17) . . . . ?
C27_8 C24_8 O25_8 C21_8 -146.2(16) . . . . ?
C20_8 C21_8 O25_8 C24_8 119.2(14) . . . . ?
C22_8 C21_8 O25_8 C24_8 8.1(16) . . . . ?
O19_8 C20_8 C28_8 O29_8 177.5(14) . . . . ?
C21_8 C20_8 C28_8 O29_8 -62.8(18) . . . . ?
C20_8 C28_8 O29_8 Si30_8 178.1(13) . . . . ?
C33_8 Si30_8 O29_8 C28_8 93.1(19) . . . . ?
C31_8 Si30_8 O29_8 C28_8 -140(2) . . . . ?
C32_8 Si30_8 O29_8 C28_8 -25(2) . . . . ?
O29_8 Si30_8 C33_8 C34_8 46(2) . . . . ?
C31_8 Si30_8 C33_8 C34_8 -75(2) . . . . ?
C32_8 Si30_8 C33_8 C34_8 165(2) . . . . ?
O29_8 Si30_8 C33_8 C36_8 171(2) . . . . ?
C31_8 Si30_8 C33_8 C36_8 51(3) . . . . ?
C32_8 Si30_8 C33_8 C36_8 -70(2) . . . . ?
O29_8 Si30_8 C33_8 C35_8 -72(2) . . . . ?
C31_8 Si30_8 C33_8 C35_8 168(2) . . . . ?
C32_8 Si30_8 C33_8 C35_8 47(2) . . . . ?

_refine_diff_density_max         0.870
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.126


_vrf_PLAT260_HY_93_3_8PHG_Rb     
;
PROBLEM: Large Average Ueq of Residue Including N41# 0.214 Check
RESPONSE: Disordered acetonitryle
;
_vrf_PLAT602_HY_93_3_8PHG_Rb     
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: Diffuse electron density visible in voids could not be modeled
reliably. Shape of electron density tentatively suggests the presence of 
heavily disordered picrate as counterion
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HY_II_164_1
_database_code_depnum_ccdc_archive 'CCDC 1871567'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojtas'
;University of South Florida
United States of America
;
_audit_update_record             
;
2018-10-04 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C228.75 H322.25 Ba Cl5 N46 O54 Si8'
_chemical_formula_weight         5119.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   29.5563(8)
_cell_length_b                   30.8599(10)
_cell_length_c                   33.3264(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.621(2)
_cell_angle_gamma                90
_cell_volume                     30395.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      57.1

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             10807
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.304
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'Bruker SADABS-2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            248634
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.467
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_full        66.598
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             99409
_reflns_number_gt                64416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_max     0.865
_reflns_Friedel_fraction_full    0.865

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2304P)²+0.6800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 18021 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.190(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         99409
_refine_ls_number_parameters     6432
_refine_ls_number_restraints     12490
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1087
_refine_ls_wR_factor_ref         0.3340
_refine_ls_wR_factor_gt          0.2890
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.76013(2) 0.65835(4) 0.95682(2) 0.05569(18) Uani 1 1 d . U . . .
Ba2 Ba 0.74290(2) 0.05340(5) 0.55145(2) 0.0681(2) Uani 1 1 d . U . . .
Si30_1 Si 0.7651(5) -0.2679(5) 0.4932(4) 0.221(6) Uani 1 1 d D U . . .
O1_1 O 0.7086(3) -0.0264(4) 0.5353(3) 0.082(2) Uani 1 1 d D U . . .
O19_1 O 0.6947(4) -0.1903(3) 0.4060(4) 0.098(3) Uani 1 1 d D U . . .
O23_1 O 0.7134(3) -0.1221(3) 0.3296(3) 0.083(3) Uani 1 1 d D U . . .
O25_1 O 0.7590(4) -0.1808(4) 0.3234(3) 0.101(3) Uani 1 1 d D U . . .
O29_1 O 0.7426(6) -0.2537(5) 0.4495(4) 0.144(5) Uani 1 1 d D U . . .
N3_1 N 0.7670(3) -0.0596(5) 0.5039(4) 0.081(3) Uani 1 1 d D U . . .
H3_1 H 0.785888 -0.046206 0.520331 0.097 Uiso 1 1 calc R U . . .
N5_1 N 0.7596(3) -0.1102(5) 0.4497(4) 0.092(4) Uani 1 1 d D U . . .
N8_1 N 0.6481(3) -0.0756(4) 0.4750(4) 0.083(3) Uani 1 1 d D U . . .
N10_1 N 0.6809(3) -0.1208(4) 0.4310(3) 0.079(3) Uani 1 1 d D U . . .
N11_1 N 0.8299(3) -0.0873(6) 0.4710(5) 0.104(6) Uani 1 1 d D U . . .
H11A_1 H 0.841930 -0.103613 0.452247 0.125 Uiso 1 1 calc R U . . .
H11B_1 H 0.847481 -0.071942 0.487048 0.125 Uiso 1 1 calc R U . . .
C2_1 C 0.7218(3) -0.0529(5) 0.5088(4) 0.081(4) Uani 1 1 d D U . . .
C4_1 C 0.7846(3) -0.0859(6) 0.4752(5) 0.094(5) Uani 1 1 d D U . . .
C6_1 C 0.7152(3) -0.1035(5) 0.4545(4) 0.077(4) Uani 1 1 d D U . . .
C7_1 C 0.6947(3) -0.0753(5) 0.4806(5) 0.086(4) Uani 1 1 d D U . . .
C9_1 C 0.6412(3) -0.1024(5) 0.4446(4) 0.079(4) Uani 1 1 d D U . . .
C12_1 C 0.5960(3) -0.1101(4) 0.4261(5) 0.085(4) Uani 1 1 d D U . . .
C13_1 C 0.5674(4) -0.0767(4) 0.4205(5) 0.093(5) Uani 1 1 d D U . . .
H13_1 H 0.576476 -0.048321 0.428264 0.112 Uiso 1 1 calc R U . . .
C14_1 C 0.5248(5) -0.0831(5) 0.4035(6) 0.106(6) Uani 1 1 d D U . . .
H14_1 H 0.504839 -0.059356 0.399264 0.127 Uiso 1 1 calc R U . . .
C15_1 C 0.5117(5) -0.1248(5) 0.3929(8) 0.116(6) Uani 1 1 d D U . . .
H15_1 H 0.482241 -0.129868 0.382267 0.140 Uiso 1 1 calc R U . . .
C16_1 C 0.5415(5) -0.1591(5) 0.3976(7) 0.110(6) Uani 1 1 d D U . . .
H16_1 H 0.533248 -0.187255 0.388647 0.132 Uiso 1 1 calc R U . . .
C17_1 C 0.5835(4) -0.1522(4) 0.4154(5) 0.089(4) Uani 1 1 d D U . . .
H17_1 H 0.603476 -0.175787 0.420334 0.107 Uiso 1 1 calc R U . . .
C18_1 C 0.6867(4) -0.1471(3) 0.3953(3) 0.077(3) Uani 1 1 d D U . . .
H18_1 H 0.658295 -0.145600 0.378771 0.092 Uiso 1 1 calc R U . . .
C20_1 C 0.7362(4) -0.2074(4) 0.3909(4) 0.099(4) Uani 1 1 d D U . . .
H20_1 H 0.729446 -0.233130 0.373639 0.119 Uiso 1 1 calc R U . . .
C21_1 C 0.7584(4) -0.1718(4) 0.3652(3) 0.087(3) Uani 1 1 d D U . . .
H21_1 H 0.789432 -0.164822 0.375542 0.105 Uiso 1 1 calc R U . . .
C22_1 C 0.7270(4) -0.1330(4) 0.3691(3) 0.077(3) Uani 1 1 d D U . . .
H22_1 H 0.743375 -0.108105 0.381914 0.092 Uiso 1 1 calc R U . . .
C24_1 C 0.7234(4) -0.1583(4) 0.3035(3) 0.087(4) Uani 1 1 d D U . . .
C26_1 C 0.7374(8) -0.1414(7) 0.2628(4) 0.118(6) Uani 1 1 d D U . . .
H26A_1 H 0.711891 -0.126167 0.250127 0.177 Uiso 1 1 calc R U . . .
H26B_1 H 0.762925 -0.121379 0.266045 0.177 Uiso 1 1 calc R U . . .
H26C_1 H 0.746477 -0.165743 0.245749 0.177 Uiso 1 1 calc R U . . .
C27_1 C 0.6825(5) -0.1875(5) 0.3013(6) 0.100(5) Uani 1 1 d D U . . .
H27A_1 H 0.657652 -0.172292 0.287619 0.150 Uiso 1 1 calc R U . . .
H27B_1 H 0.690037 -0.213819 0.286363 0.150 Uiso 1 1 calc R U . . .
H27C_1 H 0.673232 -0.195320 0.328515 0.150 Uiso 1 1 calc R U . . .
C28_1 C 0.7650(5) -0.2213(6) 0.4261(5) 0.109(5) Uani 1 1 d D U . . .
H28A_1 H 0.794028 -0.233145 0.416262 0.131 Uiso 1 1 calc R U . . .
H28B_1 H 0.771914 -0.195900 0.443189 0.131 Uiso 1 1 calc R U . . .
C31_1 C 0.7660(12) -0.2206(8) 0.5290(8) 0.33(3) Uani 1 1 d D U . . .
H31A_1 H 0.779461 -0.229654 0.554627 0.501 Uiso 1 1 calc R U . . .
H31B_1 H 0.784079 -0.197064 0.517545 0.501 Uiso 1 1 calc R U . . .
H31C_1 H 0.735052 -0.210421 0.533278 0.501 Uiso 1 1 calc R U . . .
C32_1 C 0.8258(5) -0.2842(10) 0.4834(10) 0.34(2) Uani 1 1 d D U . . .
H32A_1 H 0.840409 -0.292903 0.508736 0.506 Uiso 1 1 calc R U . . .
H32B_1 H 0.826315 -0.308507 0.464545 0.506 Uiso 1 1 calc R U . . .
H32C_1 H 0.842175 -0.259556 0.472011 0.506 Uiso 1 1 calc R U . . .
C33_1 C 0.7327(9) -0.3151(8) 0.5128(8) 0.258(16) Uani 1 1 d D U . . .
C34_1 C 0.6837(8) -0.3003(12) 0.5198(7) 0.35(3) Uani 1 1 d D U . . .
H34A_1 H 0.683664 -0.276282 0.539096 0.522 Uiso 1 1 calc R U . . .
H34B_1 H 0.670265 -0.290628 0.494377 0.522 Uiso 1 1 calc DR U . . .
H34C_1 H 0.666120 -0.324495 0.530517 0.522 Uiso 1 1 calc R U . . .
C35_1 C 0.7326(10) -0.3527(5) 0.4827(10) 0.35(3) Uani 1 1 d D U . . .
H35A_1 H 0.763792 -0.362175 0.478146 0.519 Uiso 1 1 calc R U . . .
H35B_1 H 0.714963 -0.376834 0.493378 0.519 Uiso 1 1 calc R U . . .
H35C_1 H 0.719109 -0.342968 0.457238 0.519 Uiso 1 1 calc R U . . .
C36_1 C 0.7534(12) -0.3293(11) 0.5533(9) 0.39(3) Uani 1 1 d D U . . .
H36A_1 H 0.753077 -0.304872 0.572096 0.583 Uiso 1 1 calc R U . . .
H36B_1 H 0.735653 -0.353280 0.564323 0.583 Uiso 1 1 calc R U . . .
H36C_1 H 0.784653 -0.338848 0.549334 0.583 Uiso 1 1 calc R U . . .
O1_2 O 0.6623(3) 0.0867(4) 0.5214(3) 0.076(2) Uani 1 1 d D U . . .
O19_2 O 0.4651(5) 0.1863(5) 0.5087(4) 0.134(5) Uani 1 1 d D U . . .
O23_2 O 0.4242(4) 0.1657(4) 0.5933(5) 0.135(6) Uani 1 1 d D U . . .
O25_2 O 0.4366(4) 0.2382(4) 0.5930(5) 0.126(5) Uani 1 1 d D U . . .
N3_2 N 0.6425(3) 0.1431(4) 0.5625(3) 0.071(3) Uani 1 1 d D U . . .
H3_2 H 0.671005 0.145840 0.570023 0.086 Uiso 1 1 calc R U . . .
N5_2 N 0.5676(3) 0.1709(4) 0.5685(4) 0.084(4) Uani 1 1 d D U . . .
N8_2 N 0.5621(3) 0.0813(5) 0.5002(4) 0.088(4) Uani 1 1 d D U . . .
N10_2 N 0.5141(3) 0.1299(4) 0.5271(4) 0.087(4) Uani 1 1 d D U . . .
N11_2 N 0.6258(4) 0.2011(5) 0.6050(4) 0.088(4) Uani 1 1 d D U . . .
H11A_2 H 0.606080 0.219242 0.615245 0.105 Uiso 1 1 calc R U . . .
H11B_2 H 0.654495 0.202639 0.612257 0.105 Uiso 1 1 calc R U . . .
C2_2 C 0.6319(3) 0.1108(5) 0.5360(4) 0.077(3) Uani 1 1 d D U . . .
C4_2 C 0.6122(3) 0.1711(4) 0.5781(4) 0.074(3) Uani 1 1 d D U . . .
C6_2 C 0.5569(3) 0.1389(5) 0.5426(4) 0.082(4) Uani 1 1 d D U . . .
C7_2 C 0.5853(3) 0.1082(5) 0.5263(4) 0.078(4) Uani 1 1 d D U . . .
C9_2 C 0.5199(3) 0.0940(5) 0.5022(5) 0.095(5) Uani 1 1 d D U . . .
C12_2 C 0.4837(4) 0.0745(5) 0.4764(5) 0.114(6) Uani 1 1 d D U . . .
C13_2 C 0.4837(5) 0.0312(5) 0.4712(5) 0.127(6) Uani 1 1 d D U . . .
H13_2 H 0.505889 0.014104 0.484574 0.152 Uiso 1 1 calc R U . . .
C14_2 C 0.4515(6) 0.0110(6) 0.4465(7) 0.157(9) Uani 1 1 d D U . . .
H14_2 H 0.451735 -0.019527 0.443202 0.188 Uiso 1 1 calc R U . . .
C15_2 C 0.4193(7) 0.0361(8) 0.4270(8) 0.171(10) Uani 1 1 d D U . . .
H15_2 H 0.396730 0.022570 0.410854 0.206 Uiso 1 1 calc R U . . .
C16_2 C 0.4199(6) 0.0807(8) 0.4310(7) 0.162(9) Uani 1 1 d D U . . .
H16_2 H 0.397574 0.097959 0.417884 0.195 Uiso 1 1 calc R U . . .
C17_2 C 0.4536(6) 0.1001(6) 0.4545(6) 0.150(8) Uani 1 1 d D U . . .
H17_2 H 0.456024 0.130757 0.455491 0.180 Uiso 1 1 calc DR U . . .
C18_2 C 0.4716(4) 0.1515(4) 0.5353(4) 0.101(4) Uani 1 1 d D U . . .
H18_2 H 0.446402 0.130239 0.531397 0.121 Uiso 1 1 calc R U . . .
C20_2 C 0.4727(7) 0.2273(5) 0.5268(5) 0.139(6) Uani 1 1 d D U . . .
H20_2 H 0.446585 0.246734 0.520215 0.167 Uiso 1 1 calc R U . . .
C21_2 C 0.4745(5) 0.2200(4) 0.5727(4) 0.107(4) Uani 1 1 d D U . . .
H21_2 H 0.503785 0.230224 0.584684 0.128 Uiso 1 1 calc R U . . .
C22_2 C 0.4685(4) 0.1709(4) 0.5780(4) 0.099(4) Uani 1 1 d D U . . .
H22_2 H 0.491960 0.158463 0.596552 0.119 Uiso 1 1 calc R U . . .
C24_2 C 0.4077(4) 0.2055(4) 0.6087(5) 0.116(5) Uani 1 1 d D U . . .
C26_2 C 0.4075(12) 0.2045(11) 0.6543(5) 0.196(13) Uani 1 1 d D U . . .
H26A_2 H 0.396004 0.232191 0.664418 0.294 Uiso 1 1 calc R U . . .
H26B_2 H 0.387886 0.180929 0.663405 0.294 Uiso 1 1 calc R U . . .
H26C_2 H 0.438308 0.199824 0.664432 0.294 Uiso 1 1 calc R U . . .
C27_2 C 0.3605(5) 0.2151(9) 0.5943(9) 0.216(17) Uani 1 1 d D U . . .
H27A_2 H 0.350544 0.242739 0.605622 0.324 Uiso 1 1 calc R U . . .
H27B_2 H 0.360046 0.216875 0.564954 0.324 Uiso 1 1 calc R U . . .
H27C_2 H 0.340181 0.191913 0.602990 0.324 Uiso 1 1 calc R U . . .
C28_2 C 0.5151(7) 0.2455(6) 0.5073(5) 0.150(7) Uani 1 1 d D U . . .
H28A_2^a H 0.542108 0.229346 0.516664 0.179 Uiso 0.5 1 calc R U P A 1
H28B_2^a H 0.512767 0.242739 0.477758 0.179 Uiso 0.5 1 calc R U P A 1
H28A_2^b H 0.521632 0.275058 0.517439 0.179 Uiso 0.5 1 calc R U P B 2
H28B_2^b H 0.541526 0.226757 0.513004 0.179 Uiso 0.5 1 calc R U P B 2
O29_2^a O 0.5190(7) 0.2902(6) 0.5183(8) 0.159(10) Uani 0.5 1 d D U P C 1
Si30_2^a Si 0.5479(4) 0.3286(4) 0.4953(4) 0.133(4) Uani 0.5 1 d D U P C 1
C31_2^a C 0.5161(9) 0.3814(7) 0.4976(10) 0.122(12) Uani 0.5 1 d D U P C 1
H31A_2^a H 0.533413 0.404004 0.483907 0.183 Uiso 0.5 1 calc R U P C 1
H31B_2^a H 0.486532 0.378072 0.484366 0.183 Uiso 0.5 1 calc R U P C 1
H31C_2^a H 0.511822 0.389670 0.525689 0.183 Uiso 0.5 1 calc R U P C 1
C32_2^a C 0.5578(9) 0.3132(11) 0.4415(5) 0.129(12) Uani 0.5 1 d D U P C 1
H32A_2^a H 0.574972 0.336256 0.428279 0.193 Uiso 0.5 1 calc R U P C 1
H32B_2^a H 0.575047 0.286128 0.440580 0.193 Uiso 0.5 1 calc R U P C 1
H32C_2^a H 0.528695 0.309330 0.427697 0.193 Uiso 0.5 1 calc R U P C 1
C33_2^a C 0.6030(6) 0.3333(9) 0.5236(7) 0.165(12) Uani 0.5 1 d D U P C 1
C34_2^a C 0.5953(10) 0.3455(12) 0.5677(7) 0.19(2) Uani 0.5 1 d D U P C 1
H34A_2^a H 0.578598 0.372858 0.569053 0.283 Uiso 0.5 1 calc R U P C 1
H34B_2^a H 0.577888 0.322594 0.580841 0.283 Uiso 0.5 1 calc R U P C 1
H34C_2^a H 0.624618 0.348792 0.581484 0.283 Uiso 0.5 1 calc R U P C 1
C35_2^a C 0.6293(7) 0.2903(11) 0.5222(8) 0.122(12) Uani 0.5 1 d D U P C 1
H35A_2^a H 0.634404 0.282211 0.494142 0.183 Uiso 0.5 1 calc R U P C 1
H35B_2^a H 0.658484 0.293781 0.536028 0.183 Uiso 0.5 1 calc R U P C 1
H35C_2^a H 0.611754 0.267583 0.535385 0.183 Uiso 0.5 1 calc R U P C 1
C36_2^a C 0.6327(7) 0.3685(11) 0.5042(11) 0.169(17) Uani 0.5 1 d D U P C 1
H36A_2^a H 0.637820 0.361145 0.475972 0.253 Uiso 0.5 1 calc R U P C 1
H36B_2^a H 0.617212 0.396586 0.505689 0.253 Uiso 0.5 1 calc R U P C 1
H36C_2^a H 0.661763 0.370281 0.518434 0.253 Uiso 0.5 1 calc R U P C 1
O29_2^b O 0.5052(9) 0.2465(10) 0.4651(5) 0.172(11) Uani 0.5 1 d D U P C 2
Si30_2^b Si 0.5326(7) 0.2268(5) 0.4264(4) 0.160(6) Uani 0.5 1 d D U P C 2
C31_2^b C 0.5545(13) 0.1715(7) 0.4380(9) 0.144(16) Uani 0.5 1 d D U P C 2
H31D_2^b H 0.570697 0.160153 0.414791 0.216 Uiso 0.5 1 calc R U P C 2
H31E_2^b H 0.575086 0.172912 0.461214 0.216 Uiso 0.5 1 calc R U P C 2
H31F_2^b H 0.529055 0.152276 0.444206 0.216 Uiso 0.5 1 calc R U P C 2
C32_2^b C 0.5800(10) 0.2654(11) 0.4138(10) 0.172(17) Uani 0.5 1 d D U P C 2
H32D_2^b H 0.596739 0.254253 0.390788 0.258 Uiso 0.5 1 calc R U P C 2
H32E_2^b H 0.567261 0.293895 0.407089 0.258 Uiso 0.5 1 calc R U P C 2
H32F_2^b H 0.600487 0.268224 0.436949 0.258 Uiso 0.5 1 calc R U P C 2
C33_2^b C 0.4904(9) 0.2257(9) 0.3837(6) 0.206(17) Uani 0.5 1 d D U P C 2
C34_2^b C 0.4507(11) 0.1958(13) 0.3935(8) 0.27(3) Uani 0.5 1 d D U P C 2
H34D_2^b H 0.462161 0.166704 0.399500 0.402 Uiso 0.5 1 calc DR U P C 2
H34E_2^b H 0.434670 0.207138 0.416833 0.402 Uiso 0.5 1 calc R U P C 2
H34F_2^b H 0.429960 0.194487 0.370406 0.402 Uiso 0.5 1 calc R U P C 2
C35_2^b C 0.4708(12) 0.2708(11) 0.3745(8) 0.27(3) Uani 0.5 1 d D U P C 2
H35D_2^b H 0.495491 0.290823 0.368130 0.408 Uiso 0.5 1 calc R U P C 2
H35E_2^b H 0.449897 0.268899 0.351602 0.408 Uiso 0.5 1 calc R U P C 2
H35F_2^b H 0.454607 0.281549 0.398029 0.408 Uiso 0.5 1 calc R U P C 2
C36_2^b C 0.5135(15) 0.2077(12) 0.3459(5) 0.24(3) Uani 0.5 1 d D U P C 2
H36D_2^b H 0.539125 0.226217 0.338890 0.362 Uiso 0.5 1 calc R U P C 2
H36E_2^b H 0.524321 0.178202 0.351269 0.362 Uiso 0.5 1 calc R U P C 2
H36F_2^b H 0.491647 0.207122 0.323584 0.362 Uiso 0.5 1 calc R U P C 2
O1_3 O 0.7448(3) 0.0398(4) 0.4709(3) 0.083(3) Uani 1 1 d D U . . .
O19_3 O 0.6878(3) 0.0077(3) 0.2847(3) 0.091(3) Uani 1 1 d D U . . .
O23_3 O 0.6335(3) -0.0784(3) 0.2846(3) 0.081(3) Uani 1 1 d D U . . .
O25_3 O 0.5850(5) -0.0261(3) 0.2658(4) 0.126(5) Uani 1 1 d D U . . .
N3_3 N 0.6715(3) 0.0378(4) 0.4495(3) 0.073(3) Uani 1 1 d D U . . .
H3_3 H 0.663238 0.050758 0.471777 0.087 Uiso 1 1 calc R U . . .
N5_3 N 0.6470(3) 0.0093(4) 0.3866(3) 0.074(3) Uani 1 1 d D U . . .
N8_3 N 0.7669(3) -0.0089(4) 0.3931(3) 0.074(3) Uani 1 1 d D U . . .
N10_3 N 0.7105(3) -0.0178(4) 0.3481(3) 0.070(3) Uani 1 1 d D U . . .
N11_3 N 0.5966(3) 0.0395(5) 0.4307(4) 0.090(4) Uani 1 1 d D U . . .
H11A_3 H 0.574442 0.033656 0.413681 0.108 Uiso 1 1 calc R U . . .
H11B_3 H 0.590745 0.052364 0.453620 0.108 Uiso 1 1 calc R U . . .
C2_3 C 0.7165(3) 0.0278(6) 0.4448(4) 0.077(4) Uani 1 1 d D U . . .
C4_3 C 0.6394(3) 0.0288(5) 0.4216(4) 0.077(4) Uani 1 1 d D U . . .
C6_3 C 0.6910(3) 0.0000(5) 0.3818(3) 0.071(3) Uani 1 1 d D U . . .
C7_3 C 0.7262(3) 0.0063(6) 0.4086(3) 0.078(4) Uani 1 1 d D U . . .
C9_3 C 0.7567(3) -0.0219(5) 0.3569(3) 0.074(3) Uani 1 1 d D U . . .
C12_3 C 0.7905(4) -0.0400(4) 0.3292(3) 0.073(3) Uani 1 1 d D U . . .
C13_3 C 0.8209(4) -0.0691(4) 0.3435(4) 0.080(3) Uani 1 1 d D U . . .
H13_3 H 0.818940 -0.078873 0.370416 0.096 Uiso 1 1 calc R U . . .
C14_3 C 0.8550(5) -0.0847(5) 0.3189(4) 0.096(4) Uani 1 1 d D U . . .
H14_3 H 0.876548 -0.105066 0.328791 0.115 Uiso 1 1 calc R U . . .
C15_3 C 0.8569(5) -0.0700(6) 0.2796(4) 0.096(4) Uani 1 1 d D U . . .
H15_3 H 0.879471 -0.081082 0.262338 0.115 Uiso 1 1 calc R U . . .
C16_3 C 0.8269(5) -0.0395(6) 0.2652(4) 0.094(4) Uani 1 1 d D U . . .
H16_3 H 0.829585 -0.028691 0.238706 0.113 Uiso 1 1 calc R U . . .
C17_3 C 0.7927(4) -0.0249(5) 0.2899(3) 0.080(4) Uani 1 1 d D U . . .
H17_3 H 0.770948 -0.004787 0.280053 0.096 Uiso 1 1 calc R U . . .
C18_3 C 0.6893(4) -0.0284(4) 0.3100(3) 0.072(3) Uani 1 1 d D U . . .
H18_3 H 0.707600 -0.051460 0.296760 0.087 Uiso 1 1 calc R U . . .
C20_3 C 0.6438(4) 0.0259(3) 0.2812(5) 0.095(4) Uani 1 1 d D U . . .
H20_3 H 0.636476 0.032356 0.252486 0.114 Uiso 1 1 calc R U . . .
C21_3 C 0.6104(4) -0.0079(3) 0.2977(4) 0.090(4) Uani 1 1 d D U . . .
H21_3 H 0.590585 0.004566 0.318959 0.108 Uiso 1 1 calc R U . . .
C22_3 C 0.6400(4) -0.0450(3) 0.3139(4) 0.074(3) Uani 1 1 d D U . . .
H22_3 H 0.632147 -0.054145 0.341718 0.089 Uiso 1 1 calc R U . . .
C24_3 C 0.5892(4) -0.0726(4) 0.2679(4) 0.088(4) Uani 1 1 d D U . . .
C26_3 C 0.5544(5) -0.0900(6) 0.2960(5) 0.101(4) Uani 1 1 d D U . . .
H26A_3 H 0.524137 -0.085848 0.284259 0.152 Uiso 1 1 calc R U . . .
H26B_3 H 0.559757 -0.120981 0.300405 0.152 Uiso 1 1 calc R U . . .
H26C_3 H 0.556498 -0.074586 0.321632 0.152 Uiso 1 1 calc R U . . .
C27_3 C 0.5890(6) -0.0903(6) 0.2257(4) 0.093(5) Uani 1 1 d D U . . .
H27A_3 H 0.558910 -0.086598 0.213596 0.140 Uiso 1 1 calc R U . . .
H27B_3 H 0.611367 -0.074666 0.209662 0.140 Uiso 1 1 calc R U . . .
H27C_3 H 0.596766 -0.121186 0.226334 0.140 Uiso 1 1 calc R U . . .
C28_3 C 0.6450(8) 0.0678(4) 0.3055(5) 0.145(8) Uani 1 1 d D U . . .
H28A_3^a H 0.637860 0.062016 0.333972 0.175 Uiso 0.5 1 calc R U P D 1
H28B_3^a H 0.675217 0.081441 0.304137 0.175 Uiso 0.5 1 calc R U P D 1
H28A_3^b H 0.614977 0.073057 0.317500 0.175 Uiso 0.5 1 calc R U P E 2
H28B_3^b H 0.667550 0.065236 0.327540 0.175 Uiso 0.5 1 calc R U P E 2
Si30_3^a Si 0.6075(11) 0.1290(6) 0.2512(7) 0.257(11) Uani 0.5 1 d D U P F 1
O29_3^a O 0.6121(11) 0.0946(7) 0.2880(9) 0.214(12) Uani 0.5 1 d D U P F 1
C31_3^a C 0.5475(12) 0.1508(12) 0.2527(9) 0.25(2) Uani 0.5 1 d D U P F 1
H31A_3^a H 0.543106 0.171855 0.230927 0.376 Uiso 0.5 1 calc R U P F 1
H31B_3^a H 0.526033 0.126881 0.249264 0.376 Uiso 0.5 1 calc R U P F 1
H31C_3^a H 0.542412 0.165035 0.278519 0.376 Uiso 0.5 1 calc R U P F 1
C32_3^a C 0.6189(18) 0.1029(13) 0.2014(9) 0.25(3) Uani 0.5 1 d D U P F 1
H32A_3^a H 0.615797 0.124622 0.180098 0.371 Uiso 0.5 1 calc R U P F 1
H32B_3^a H 0.649656 0.091146 0.201481 0.371 Uiso 0.5 1 calc R U P F 1
H32C_3^a H 0.597110 0.079478 0.196766 0.371 Uiso 0.5 1 calc R U P F 1
C33_3^a C 0.6485(15) 0.1744(10) 0.2616(14) 0.283(16) Uani 0.5 1 d D U P F 1
C34_3^a C 0.6399(16) 0.1957(10) 0.3027(15) 0.31(3) Uani 0.5 1 d D U P F 1
H34A_3^a H 0.642725 0.173771 0.323848 0.462 Uiso 0.5 1 calc R U P F 1
H34B_3^a H 0.662195 0.218682 0.307353 0.462 Uiso 0.5 1 calc R U P F 1
H34C_3^a H 0.609387 0.208033 0.302907 0.462 Uiso 0.5 1 calc R U P F 1
C35_3^a C 0.6969(12) 0.1560(16) 0.2626(18) 0.32(2) Uani 0.5 1 d D U P F 1
H35A_3^a H 0.699447 0.134083 0.283732 0.479 Uiso 0.5 1 calc R U P F 1
H35B_3^a H 0.703681 0.142822 0.236589 0.479 Uiso 0.5 1 calc R U P F 1
H35C_3^a H 0.718465 0.179509 0.268036 0.479 Uiso 0.5 1 calc R U P F 1
C36_3^a C 0.644(2) 0.2090(11) 0.2285(17) 0.33(3) Uani 0.5 1 d D U P F 1
H36A_3^a H 0.649449 0.195636 0.202319 0.498 Uiso 0.5 1 calc R U P F 1
H36B_3^a H 0.613486 0.221356 0.228835 0.498 Uiso 0.5 1 calc R U P F 1
H36C_3^a H 0.666294 0.232004 0.233281 0.498 Uiso 0.5 1 calc R U P F 1
Si30_3^b Si 0.6269(11) 0.1478(6) 0.2771(7) 0.273(11) Uani 0.5 1 d D U P F 2
O29_3^b O 0.6565(12) 0.1025(5) 0.2803(9) 0.195(12) Uani 0.5 1 d D U P F 2
C31_3^b C 0.6249(18) 0.1736(12) 0.3283(9) 0.26(2) Uani 0.5 1 d D U P F 2
H31D_3^b H 0.607389 0.200503 0.326846 0.386 Uiso 0.5 1 calc R U P F 2
H31E_3^b H 0.610480 0.153600 0.347176 0.386 Uiso 0.5 1 calc R U P F 2
H31F_3^b H 0.655729 0.179971 0.337639 0.386 Uiso 0.5 1 calc R U P F 2
C32_3^b C 0.5677(12) 0.1374(13) 0.2579(13) 0.211(15) Uani 0.5 1 d D U P F 2
H32D_3^b H 0.551033 0.164784 0.256400 0.317 Uiso 0.5 1 calc R U P F 2
H32E_3^b H 0.568999 0.124275 0.231176 0.317 Uiso 0.5 1 calc R U P F 2
H32F_3^b H 0.552201 0.117568 0.276240 0.317 Uiso 0.5 1 calc R U P F 2
C33_3^b C 0.6587(16) 0.1837(9) 0.2417(12) 0.281(17) Uani 0.5 1 d D U P F 2
C34_3^b C 0.7072(15) 0.1928(11) 0.2569(19) 0.31(3) Uani 0.5 1 d D U P F 2
H34D_3^b H 0.706003 0.206252 0.283507 0.468 Uiso 0.5 1 calc R U P F 2
H34E_3^b H 0.723983 0.165479 0.258655 0.468 Uiso 0.5 1 calc R U P F 2
H34F_3^b H 0.722338 0.212397 0.238236 0.468 Uiso 0.5 1 calc R U P F 2
C35_3^b C 0.661(2) 0.1626(14) 0.1999(10) 0.32(3) Uani 0.5 1 d D U P F 2
H35D_3^b H 0.630150 0.156744 0.189971 0.477 Uiso 0.5 1 calc R U P F 2
H35E_3^b H 0.676156 0.182258 0.181294 0.477 Uiso 0.5 1 calc R U P F 2
H35F_3^b H 0.677801 0.135340 0.201713 0.477 Uiso 0.5 1 calc R U P F 2
C36_3^b C 0.634(2) 0.2275(9) 0.2373(15) 0.32(3) Uani 0.5 1 d D U P F 2
H36D_3^b H 0.631953 0.241537 0.263598 0.484 Uiso 0.5 1 calc R U P F 2
H36E_3^b H 0.650403 0.246206 0.218836 0.484 Uiso 0.5 1 calc R U P F 2
H36F_3^b H 0.603170 0.222481 0.226674 0.484 Uiso 0.5 1 calc R U P F 2
O1_4 O 0.8213(3) 0.0909(4) 0.5241(3) 0.072(2) Uani 1 1 d D U . . .
O19_4 O 1.0107(5) 0.1352(5) 0.4336(4) 0.133(4) Uani 1 1 d D U . . .
O23_4 O 1.0619(3) 0.0484(5) 0.4327(3) 0.101(3) Uani 1 1 d D U . . .
O25_4 O 1.0487(6) 0.0660(8) 0.3684(4) 0.193(9) Uani 1 1 d D U . . .
N3_4 N 0.8418(3) 0.0554(5) 0.4670(3) 0.077(3) Uani 1 1 d D U . . .
H3_4 H 0.813756 0.046437 0.463749 0.093 Uiso 1 1 calc R U . . .
N5_4 N 0.9154(3) 0.0578(6) 0.4382(3) 0.099(5) Uani 1 1 d D U . . .
N8_4 N 0.9211(3) 0.1147(4) 0.5321(3) 0.080(3) Uani 1 1 d D U . . .
N10_4 N 0.9679(3) 0.0971(5) 0.4823(3) 0.084(3) Uani 1 1 d D U . . .
N11_4 N 0.8566(4) 0.0194(6) 0.4086(3) 0.104(5) Uani 1 1 d D U . . .
H11A_4 H 0.828212 0.010768 0.408066 0.125 Uiso 1 1 calc R U . . .
H11B_4 H 0.875017 0.011568 0.389323 0.125 Uiso 1 1 calc R U . . .
C2_4 C 0.8521(3) 0.0792(5) 0.5005(3) 0.075(4) Uani 1 1 d D U . . .
C4_4 C 0.8719(4) 0.0449(7) 0.4390(4) 0.101(6) Uani 1 1 d D U . . .
C6_4 C 0.9265(3) 0.0795(6) 0.4719(4) 0.089(4) Uani 1 1 d D U . . .
C7_4 C 0.8984(3) 0.0899(6) 0.5034(4) 0.082(4) Uani 1 1 d D U . . .
C9_4 C 0.9622(3) 0.1187(5) 0.5184(3) 0.080(4) Uani 1 1 d D U . . .
C12_4 C 0.9986(4) 0.1413(4) 0.5409(4) 0.083(3) Uani 1 1 d D U . . .
C13_4 C 1.0011(4) 0.1362(5) 0.5808(4) 0.087(4) Uani 1 1 d D U . . .
H13_4 H 0.979746 0.118228 0.593895 0.104 Uiso 1 1 calc R U . . .
C14_4 C 1.0345(5) 0.1570(6) 0.6032(4) 0.104(5) Uani 1 1 d D U . . .
H14_4 H 1.035499 0.154354 0.631566 0.125 Uiso 1 1 calc R U . . .
C15_4 C 1.0665(5) 0.1817(6) 0.5834(5) 0.113(5) Uani 1 1 d D U . . .
H15_4 H 1.090765 0.194430 0.598140 0.135 Uiso 1 1 calc R U . . .
C16_4 C 1.0633(5) 0.1881(6) 0.5425(5) 0.106(5) Uani 1 1 d D U . . .
H16_4 H 1.084744 0.205763 0.529260 0.127 Uiso 1 1 calc R U . . .
C17_4 C 1.0287(5) 0.1686(5) 0.5208(4) 0.098(5) Uani 1 1 d D U . . .
H17_4 H 1.025426 0.173619 0.492818 0.118 Uiso 1 1 calc R U . . .
C18_4 C 1.0085(4) 0.0986(5) 0.4585(4) 0.101(4) Uani 1 1 d D U . . .
H18_4 H 1.034998 0.099817 0.477408 0.121 Uiso 1 1 calc R U . . .
C20_4 C 1.0032(6) 0.1252(6) 0.3922(4) 0.148(6) Uani 1 1 d D U . . .
H20_4 H 1.027997 0.138894 0.376422 0.177 Uiso 1 1 calc R U . . .
C21_4 C 1.0076(5) 0.0757(6) 0.3880(4) 0.141(6) Uani 1 1 d D U . . .
H21_4 H 0.980718 0.062332 0.374380 0.169 Uiso 1 1 calc R U . . .
C22_4 C 1.0148(4) 0.0585(5) 0.4313(4) 0.114(5) Uani 1 1 d D U . . .
H22_4 H 0.994753 0.033588 0.438274 0.137 Uiso 1 1 calc R U . . .
C24_4 C 1.0758(4) 0.0378(6) 0.3927(4) 0.131(6) Uani 1 1 d D U . . .
C26_4 C 1.0645(9) -0.0086(7) 0.3830(7) 0.174(9) Uani 1 1 d D U . . .
H26A_4 H 1.083138 -0.027855 0.399761 0.260 Uiso 1 1 calc R U . . .
H26B_4 H 1.032457 -0.013926 0.388339 0.260 Uiso 1 1 calc R U . . .
H26C_4 H 1.070631 -0.014245 0.354650 0.260 Uiso 1 1 calc R U . . .
C27_4 C 1.1250(5) 0.0499(9) 0.3884(8) 0.147(9) Uani 1 1 d D U . . .
H27A_4 H 1.143670 0.030669 0.405079 0.220 Uiso 1 1 calc R U . . .
H27B_4 H 1.133769 0.047003 0.360261 0.220 Uiso 1 1 calc R U . . .
H27C_4 H 1.129456 0.079983 0.397080 0.220 Uiso 1 1 calc R U . . .
C28_4 C 0.9587(7) 0.1428(6) 0.3769(8) 0.162(8) Uani 1 1 d D U . . .
H28A_4 H 0.953782 0.133760 0.348702 0.194 Uiso 1 1 calc R U . . .
H28B_4 H 0.933677 0.131144 0.393160 0.194 Uiso 1 1 calc R U . . .
O29_4 O 0.9592(7) 0.1882(6) 0.3794(7) 0.197(8) Uani 1 1 d D U . . .
Si30_4 Si 0.9233(6) 0.2241(5) 0.3962(6) 0.274(9) Uani 1 1 d D U . . .
C31_4 C 0.8995(12) 0.2038(11) 0.4451(8) 0.28(2) Uani 1 1 d D U . . .
H31A_4 H 0.877938 0.225000 0.455495 0.417 Uiso 1 1 calc R U . . .
H31B_4 H 0.884105 0.176083 0.440581 0.417 Uiso 1 1 calc R U . . .
H31C_4 H 0.924228 0.199773 0.464601 0.417 Uiso 1 1 calc R U . . .
C32_4 C 0.8773(9) 0.2350(12) 0.3582(10) 0.30(2) Uani 1 1 d D U . . .
H32A_4 H 0.856258 0.256469 0.368908 0.450 Uiso 1 1 calc R U . . .
H32B_4 H 0.890748 0.246080 0.333493 0.450 Uiso 1 1 calc R U . . .
H32C_4 H 0.860988 0.208015 0.352364 0.450 Uiso 1 1 calc R U . . .
C33_4 C 0.9579(11) 0.2745(8) 0.4053(11) 0.333(19) Uani 1 1 d D U . . .
C34_4 C 0.9963(12) 0.2668(13) 0.4363(13) 0.45(4) Uani 1 1 d D U . . .
H34A_4 H 1.016551 0.244118 0.426440 0.681 Uiso 1 1 calc R U . . .
H34B_4 H 1.013374 0.293658 0.440326 0.681 Uiso 1 1 calc R U . . .
H34C_4 H 0.983241 0.257592 0.461865 0.681 Uiso 1 1 calc R U . . .
C35_4 C 0.9788(13) 0.2912(8) 0.3660(14) 0.41(4) Uani 1 1 d D U . . .
H35A_4 H 0.998579 0.268771 0.354873 0.622 Uiso 1 1 calc R U . . .
H35B_4 H 0.954634 0.297884 0.346678 0.622 Uiso 1 1 calc R U . . .
H35C_4 H 0.996566 0.317363 0.371530 0.622 Uiso 1 1 calc R U . . .
C36_4 C 0.9271(17) 0.3103(8) 0.4222(15) 0.43(4) Uani 1 1 d D U . . .
H36A_4 H 0.913523 0.300261 0.447269 0.648 Uiso 1 1 calc R U . . .
H36B_4 H 0.945040 0.336436 0.427506 0.648 Uiso 1 1 calc R U . . .
H36C_4 H 0.903108 0.316957 0.402653 0.648 Uiso 1 1 calc R U . . .
Si30_5 Si 0.8238(2) 0.3360(2) 0.53757(19) 0.124(2) Uani 1 1 d D U . . .
O1_5 O 0.7386(3) 0.1404(3) 0.5720(3) 0.072(2) Uani 1 1 d D U . . .
O19_5 O 0.8129(3) 0.3242(3) 0.6467(3) 0.079(2) Uani 1 1 d D U . . .
O23_5 O 0.8423(3) 0.2850(4) 0.7354(3) 0.082(3) Uani 1 1 d D U . . .
O25_5 O 0.9024(4) 0.3218(4) 0.7079(3) 0.100(3) Uani 1 1 d D U . . .
O29_5 O 0.8588(4) 0.3495(4) 0.5742(3) 0.098(3) Uani 1 1 d D U . . .
N3_5 N 0.8128(3) 0.1608(4) 0.5803(3) 0.072(3) Uani 1 1 d D U . . .
H3_5 H 0.820930 0.140640 0.563177 0.087 Uiso 1 1 calc R U . . .
N5_5 N 0.8384(3) 0.2198(4) 0.6208(3) 0.071(3) Uani 1 1 d D U . . .
N8_5 N 0.7175(3) 0.2160(3) 0.6278(3) 0.068(3) Uani 1 1 d D U . . .
N10_5 N 0.7751(3) 0.2575(3) 0.6508(3) 0.067(2) Uani 1 1 d D U . . .
N11_5 N 0.8887(3) 0.1770(4) 0.5871(5) 0.086(4) Uani 1 1 d D U . . .
H11A_5 H 0.895013 0.155278 0.570945 0.103 Uiso 1 1 calc R U . . .
H11B_5 H 0.910725 0.192934 0.597206 0.103 Uiso 1 1 calc R U . . .
C2_5 C 0.7677(3) 0.1646(4) 0.5889(4) 0.070(3) Uani 1 1 d D U . . .
C4_5 C 0.8453(3) 0.1858(4) 0.5963(4) 0.072(3) Uani 1 1 d D U . . .
C6_5 C 0.7939(3) 0.2244(4) 0.6280(4) 0.072(3) Uani 1 1 d D U . . .
C7_5 C 0.7578(3) 0.2006(4) 0.6132(4) 0.065(3) Uani 1 1 d D U . . .
C9_5 C 0.7290(3) 0.2505(4) 0.6497(4) 0.070(3) Uani 1 1 d D U . . .
C12_5 C 0.6951(3) 0.2789(3) 0.6690(3) 0.068(3) Uani 1 1 d D U . . .
C13_5 C 0.6599(4) 0.2612(4) 0.6890(4) 0.075(3) Uani 1 1 d D U . . .
H13_5 H 0.658816 0.230669 0.692841 0.090 Uiso 1 1 calc R U . . .
C14_5 C 0.6256(4) 0.2868(4) 0.7040(4) 0.083(4) Uani 1 1 d D U . . .
H14_5 H 0.601297 0.273988 0.718129 0.100 Uiso 1 1 calc R U . . .
C15_5 C 0.6268(4) 0.3312(4) 0.6984(4) 0.077(3) Uani 1 1 d D U . . .
H15_5 H 0.602930 0.348836 0.708049 0.092 Uiso 1 1 calc R U . . .
C16_5 C 0.6630(4) 0.3498(4) 0.6788(5) 0.083(4) Uani 1 1 d D U . . .
H16_5 H 0.664832 0.380388 0.675873 0.100 Uiso 1 1 calc R U . . .
C17_5 C 0.6969(4) 0.3233(3) 0.6632(4) 0.067(3) Uani 1 1 d D U . . .
H17_5 H 0.721191 0.335656 0.648628 0.081 Uiso 1 1 calc R U . . .
C18_5 C 0.7998(3) 0.2911(3) 0.6728(3) 0.067(3) Uani 1 1 d D U . . .
H18_5 H 0.779298 0.303599 0.693413 0.080 Uiso 1 1 calc R U . . .
C20_5 C 0.8609(3) 0.3290(4) 0.6439(3) 0.074(3) Uani 1 1 d D U . . .
H20_5 H 0.869307 0.359567 0.650615 0.089 Uiso 1 1 calc R U . . .
C21_5 C 0.8820(3) 0.2984(4) 0.6758(3) 0.073(3) Uani 1 1 d D U . . .
H21_5 H 0.904100 0.278057 0.663354 0.088 Uiso 1 1 calc R U . . .
C22_5 C 0.8425(3) 0.2737(4) 0.6941(3) 0.071(3) Uani 1 1 d D U . . .
H22_5 H 0.845798 0.241667 0.690276 0.086 Uiso 1 1 calc R U . . .
C24_5 C 0.8756(5) 0.3176(5) 0.7424(4) 0.109(6) Uani 1 1 d D U . . .
C26_5 C 0.9038(10) 0.3128(12) 0.7796(6) 0.220(17) Uani 1 1 d D U . . .
H26A_5 H 0.884085 0.310028 0.802882 0.330 Uiso 1 1 calc R U . . .
H26B_5 H 0.922821 0.286939 0.777396 0.330 Uiso 1 1 calc R U . . .
H26C_5 H 0.923117 0.338456 0.782890 0.330 Uiso 1 1 calc R U . . .
C27_5 C 0.8501(10) 0.3607(6) 0.7448(12) 0.224(17) Uani 1 1 d D U . . .
H27A_5 H 0.830387 0.360480 0.768255 0.335 Uiso 1 1 calc R U . . .
H27B_5 H 0.871874 0.384502 0.747265 0.335 Uiso 1 1 calc R U . . .
H27C_5 H 0.831724 0.364649 0.720418 0.335 Uiso 1 1 calc R U . . .
C28_5 C 0.8769(5) 0.3186(5) 0.6022(3) 0.086(4) Uani 1 1 d D U . . .
H28A_5 H 0.910419 0.319363 0.601660 0.103 Uiso 1 1 calc R U . . .
H28B_5 H 0.866983 0.289044 0.594627 0.103 Uiso 1 1 calc R U . . .
C31_5 C 0.7649(5) 0.3282(11) 0.5588(7) 0.221(18) Uani 1 1 d D U . . .
H31A_5 H 0.743932 0.320146 0.537057 0.332 Uiso 1 1 calc R U . . .
H31B_5 H 0.765727 0.305131 0.578968 0.332 Uiso 1 1 calc R U . . .
H31C_5 H 0.754816 0.355241 0.571171 0.332 Uiso 1 1 calc R U . . .
C32_5 C 0.8417(11) 0.2825(6) 0.5158(8) 0.225(17) Uani 1 1 d D U . . .
H32A_5 H 0.820896 0.274430 0.493943 0.338 Uiso 1 1 calc R U . . .
H32B_5 H 0.872452 0.285094 0.505298 0.338 Uiso 1 1 calc R U . . .
H32C_5 H 0.841125 0.260263 0.536705 0.338 Uiso 1 1 calc R U . . .
C33_5 C 0.8238(8) 0.3802(7) 0.4995(6) 0.189(11) Uani 1 1 d D U . . .
C34_5 C 0.8089(11) 0.4230(5) 0.5188(9) 0.28(2) Uani 1 1 d D U . . .
H34A_5 H 0.778286 0.419773 0.529417 0.419 Uiso 1 1 calc R U . . .
H34B_5 H 0.829845 0.430395 0.540801 0.419 Uiso 1 1 calc R U . . .
H34C_5 H 0.809153 0.446063 0.498666 0.419 Uiso 1 1 calc R U . . .
C35_5 C 0.8719(9) 0.3853(12) 0.4830(5) 0.31(3) Uani 1 1 d D U . . .
H35A_5 H 0.881374 0.357986 0.470611 0.466 Uiso 1 1 calc R U . . .
H35B_5 H 0.872068 0.408385 0.462786 0.466 Uiso 1 1 calc R U . . .
H35C_5 H 0.892761 0.392717 0.504921 0.466 Uiso 1 1 calc R U . . .
C36_5 C 0.7914(9) 0.3682(9) 0.4645(5) 0.25(2) Uani 1 1 d D U . . .
H36A_5 H 0.801244 0.340887 0.452412 0.371 Uiso 1 1 calc R U . . .
H36B_5 H 0.760631 0.364973 0.474634 0.371 Uiso 1 1 calc R U . . .
H36C_5 H 0.791973 0.391228 0.444239 0.371 Uiso 1 1 calc R U . . .
Si30_6 Si 1.0617(5) 0.0061(3) 0.7182(3) 0.191(5) Uani 1 1 d D U . . .
O1_6 O 0.8156(3) -0.0023(4) 0.5560(3) 0.075(2) Uani 1 1 d D U . . .
O19_6 O 1.0302(3) -0.0476(4) 0.5732(3) 0.099(3) Uani 1 1 d D U . . .
O23_6 O 1.0618(3) 0.0491(4) 0.5266(3) 0.092(3) Uani 1 1 d D U . . .
O25_6 O 1.1127(3) 0.0100(5) 0.5645(4) 0.113(4) Uani 1 1 d D U . . .
O29_6 O 1.0622(5) -0.0111(6) 0.6721(3) 0.167(7) Uani 1 1 d D U . . .
N3_6 N 0.8634(3) 0.0318(4) 0.5993(3) 0.069(3) Uani 1 1 d D U . . .
H3_6 H 0.840195 0.043688 0.611360 0.082 Uiso 1 1 calc R U . . .
N5_6 N 0.9437(3) 0.0262(4) 0.5969(3) 0.069(3) Uani 1 1 d D U . . .
N8_6 N 0.9005(3) -0.0372(4) 0.5153(3) 0.074(3) Uani 1 1 d D U . . .
N10_6 N 0.9683(3) -0.0178(4) 0.5404(3) 0.080(3) Uani 1 1 d D U . . .
N11_6 N 0.9090(4) 0.0685(4) 0.6447(3) 0.079(4) Uani 1 1 d D U . . .
H11A_6 H 0.935814 0.075366 0.654437 0.095 Uiso 1 1 calc R U . . .
H11B_6 H 0.884430 0.079095 0.655767 0.095 Uiso 1 1 calc R U . . .
C2_6 C 0.8550(3) 0.0044(4) 0.5678(3) 0.065(3) Uani 1 1 d D U . . .
C4_6 C 0.9054(3) 0.0417(5) 0.6129(3) 0.070(3) Uani 1 1 d D U . . .
C6_6 C 0.9356(3) 0.0012(5) 0.5647(3) 0.072(3) Uani 1 1 d D U . . .
C7_6 C 0.8943(3) -0.0111(5) 0.5487(4) 0.073(4) Uani 1 1 d D U . . .
C9_6 C 0.9447(3) -0.0401(5) 0.5105(4) 0.080(4) Uani 1 1 d D U . . .
C12_6 C 0.9651(4) -0.0629(5) 0.4759(3) 0.088(4) Uani 1 1 d D U . . .
C13_6 C 0.9453(4) -0.0598(5) 0.4396(3) 0.094(5) Uani 1 1 d D U . . .
H13_6 H 0.918724 -0.042668 0.436640 0.113 Uiso 1 1 calc R U . . .
C14_6 C 0.9624(5) -0.0809(6) 0.4061(4) 0.099(5) Uani 1 1 d D U . . .
H14_6 H 0.947618 -0.078416 0.380719 0.118 Uiso 1 1 calc R U . . .
C15_6 C 1.0011(5) -0.1056(6) 0.4101(4) 0.096(5) Uani 1 1 d D U . . .
H15_6 H 1.012985 -0.120596 0.387713 0.115 Uiso 1 1 calc R U . . .
C16_6 C 1.0224(5) -0.1081(7) 0.4470(4) 0.105(6) Uani 1 1 d D U . . .
H16_6 H 1.050409 -0.122973 0.449528 0.126 Uiso 1 1 calc R U . . .
C17_6 C 1.0031(5) -0.0892(5) 0.4806(4) 0.092(5) Uani 1 1 d D U . . .
H17_6 H 1.015839 -0.094049 0.506500 0.111 Uiso 1 1 calc R U . . .
C18_6 C 1.0170(3) -0.0153(4) 0.5454(3) 0.079(3) Uani 1 1 d D U . . .
H18_6 H 1.030571 -0.023202 0.518998 0.094 Uiso 1 1 calc R U . . .
C20_6 C 1.0606(4) -0.0305(5) 0.6033(3) 0.105(4) Uani 1 1 d D U . . .
H20_6 H 1.088433 -0.048814 0.604926 0.126 Uiso 1 1 calc R U . . .
C21_6 C 1.0730(4) 0.0153(5) 0.5888(3) 0.105(4) Uani 1 1 d D U . . .
H21_6 H 1.076990 0.036748 0.610989 0.126 Uiso 1 1 calc R U . . .
C22_6 C 1.0366(4) 0.0283(4) 0.5576(4) 0.088(3) Uani 1 1 d D U . . .
H22_6 H 1.013194 0.047914 0.569245 0.106 Uiso 1 1 calc R U . . .
C24_6 C 1.1095(3) 0.0460(5) 0.5369(4) 0.102(4) Uani 1 1 d D U . . .
C26_6 C 1.1266(8) 0.0858(7) 0.5586(9) 0.167(11) Uani 1 1 d D U . . .
H26A_6 H 1.124850 0.110860 0.540500 0.250 Uiso 1 1 calc R U . . .
H26B_6 H 1.108026 0.091220 0.582202 0.250 Uiso 1 1 calc R U . . .
H26C_6 H 1.158142 0.081299 0.566993 0.250 Uiso 1 1 calc R U . . .
C27_6 C 1.1360(7) 0.0340(9) 0.5004(5) 0.130(8) Uani 1 1 d D U . . .
H27A_6 H 1.134521 0.057718 0.480908 0.195 Uiso 1 1 calc R U . . .
H27B_6 H 1.167583 0.028638 0.508081 0.195 Uiso 1 1 calc R U . . .
H27C_6 H 1.123103 0.007682 0.488329 0.195 Uiso 1 1 calc R U . . .
C28_6 C 1.0361(6) -0.0324(7) 0.6427(4) 0.134(6) Uani 1 1 d D U . . .
H28A_6 H 1.006157 -0.018150 0.639967 0.161 Uiso 1 1 calc DR U . . .
H28B_6 H 1.031185 -0.062929 0.650569 0.161 Uiso 1 1 calc R U . . .
C31_6 C 1.1195(7) 0.0299(9) 0.7313(9) 0.269(19) Uani 1 1 d D U . . .
H31A_6 H 1.119540 0.040394 0.759035 0.403 Uiso 1 1 calc R U . . .
H31B_6 H 1.142805 0.007563 0.728340 0.403 Uiso 1 1 calc R U . . .
H31C_6 H 1.126016 0.054116 0.713146 0.403 Uiso 1 1 calc R U . . .
C32_6 C 1.0509(12) -0.0402(7) 0.7536(8) 0.29(2) Uani 1 1 d D U . . .
H32A_6 H 1.050670 -0.029311 0.781204 0.442 Uiso 1 1 calc R U . . .
H32B_6 H 1.021564 -0.053371 0.747111 0.442 Uiso 1 1 calc R U . . .
H32C_6 H 1.074857 -0.061874 0.750831 0.442 Uiso 1 1 calc R U . . .
C33_6 C 1.0182(8) 0.0498(7) 0.7228(7) 0.249(14) Uani 1 1 d D U . . .
C34_6 C 1.0272(12) 0.0865(6) 0.6928(8) 0.28(2) Uani 1 1 d D U . . .
H34A_6 H 1.056830 0.099542 0.698667 0.424 Uiso 1 1 calc R U . . .
H34B_6 H 1.026976 0.074854 0.665481 0.424 Uiso 1 1 calc R U . . .
H34C_6 H 1.003633 0.108679 0.695196 0.424 Uiso 1 1 calc R U . . .
C35_6 C 0.9717(7) 0.0306(12) 0.7125(9) 0.37(3) Uani 1 1 d D U . . .
H35A_6 H 0.971816 0.019553 0.684897 0.556 Uiso 1 1 calc DR U . . .
H35B_6 H 0.965066 0.006782 0.730987 0.556 Uiso 1 1 calc R U . . .
H35C_6 H 0.948523 0.053079 0.714929 0.556 Uiso 1 1 calc R U . . .
C36_6 C 1.0161(12) 0.0665(10) 0.7662(8) 0.34(3) Uani 1 1 d D U . . .
H36A_6 H 1.045409 0.079027 0.773879 0.512 Uiso 1 1 calc R U . . .
H36B_6 H 0.992526 0.088659 0.768180 0.512 Uiso 1 1 calc R U . . .
H36C_6 H 1.009069 0.042362 0.784238 0.512 Uiso 1 1 calc R U . . .
Si30_7 Si 0.5210(6) -0.0770(6) 0.6941(6) 0.295(10) Uani 1 1 d D U . . .
O1_7 O 0.6734(3) 0.0398(3) 0.6025(3) 0.073(2) Uani 1 1 d D U . . .
O19_7 O 0.4538(5) 0.0231(5) 0.6471(4) 0.135(5) Uani 1 1 d D U . . .
O23_7 O 0.4213(4) 0.0704(5) 0.5623(5) 0.132(4) Uani 1 1 d D U . . .
O25_7 O 0.3807(5) 0.0085(6) 0.5740(8) 0.199(8) Uani 1 1 d D U . . .
O29_7 O 0.4731(7) -0.0593(8) 0.6737(6) 0.267(12) Uani 1 1 d D U . . .
N3_7 N 0.6231(3) -0.0029(4) 0.5679(4) 0.081(4) Uani 1 1 d D U . . .
H3_7 H 0.646111 -0.016732 0.557322 0.098 Uiso 1 1 calc R U . . .
N5_7 N 0.5438(3) -0.0006(4) 0.5731(4) 0.087(4) Uani 1 1 d D U . . .
N8_7 N 0.5889(3) 0.0787(4) 0.6413(4) 0.074(3) Uani 1 1 d D U . . .
N10_7 N 0.5203(3) 0.0537(4) 0.6220(4) 0.086(3) Uani 1 1 d D U . . .
N11_7 N 0.5792(5) -0.0456(5) 0.5280(5) 0.106(5) Uani 1 1 d D U . . .
H11A_7 H 0.604127 -0.057507 0.518796 0.127 Uiso 1 1 calc R U . . .
H11B_7 H 0.552668 -0.054316 0.518966 0.127 Uiso 1 1 calc R U . . .
C2_7 C 0.6331(3) 0.0285(5) 0.5955(4) 0.073(3) Uani 1 1 d D U . . .
C4_7 C 0.5818(3) -0.0145(6) 0.5556(5) 0.092(5) Uani 1 1 d D U . . .
C6_7 C 0.5525(3) 0.0304(5) 0.6006(5) 0.084(4) Uani 1 1 d D U . . .
C7_7 C 0.5939(3) 0.0462(5) 0.6129(4) 0.080(4) Uani 1 1 d D U . . .
C9_7 C 0.5450(3) 0.0830(4) 0.6460(4) 0.076(3) Uani 1 1 d D U . . .
C12_7 C 0.5256(4) 0.1151(4) 0.6740(4) 0.081(4) Uani 1 1 d D U . . .
C13_7 C 0.5448(4) 0.1548(4) 0.6758(4) 0.085(4) Uani 1 1 d D U . . .
H13_7 H 0.570052 0.160921 0.659257 0.102 Uiso 1 1 calc R U . . .
C14_7 C 0.5286(5) 0.1868(4) 0.7011(4) 0.089(4) Uani 1 1 d D U . . .
H14_7 H 0.542119 0.214756 0.701656 0.106 Uiso 1 1 calc R U . . .
C15_7 C 0.4923(6) 0.1772(5) 0.7256(5) 0.104(5) Uani 1 1 d D U . . .
H15_7 H 0.481260 0.198506 0.743549 0.125 Uiso 1 1 calc R U . . .
C16_7 C 0.4720(6) 0.1367(6) 0.7240(7) 0.122(7) Uani 1 1 d D U . . .
H16_7 H 0.447308 0.130180 0.740920 0.147 Uiso 1 1 calc R U . . .
C17_7 C 0.4882(5) 0.1058(5) 0.6975(5) 0.096(5) Uani 1 1 d D U . . .
H17_7 H 0.473730 0.078338 0.695407 0.115 Uiso 1 1 calc R U . . .
C18_7 C 0.4710(3) 0.0528(5) 0.6193(4) 0.099(4) Uani 1 1 d D U . . .
H18_7 H 0.459254 0.082266 0.625971 0.119 Uiso 1 1 calc R U . . .
C20_7 C 0.4325(6) -0.0132(5) 0.6280(5) 0.140(6) Uani 1 1 d D U . . .
H20_7 H 0.402468 -0.018845 0.640466 0.168 Uiso 1 1 calc R U . . .
C21_7 C 0.4262(5) -0.0024(5) 0.5831(6) 0.149(7) Uani 1 1 d D U . . .
H21_7 H 0.437701 -0.026053 0.565401 0.178 Uiso 1 1 calc R U . . .
C22_7 C 0.4525(4) 0.0398(5) 0.5778(4) 0.121(5) Uani 1 1 d D U . . .
H22_7 H 0.477890 0.035496 0.558590 0.145 Uiso 1 1 calc R U . . .
C24_7 C 0.3762(4) 0.0535(6) 0.5652(6) 0.142(7) Uani 1 1 d D U . . .
C26_7 C 0.3529(8) 0.0605(12) 0.5249(7) 0.214(15) Uani 1 1 d D U . . .
H26A_7 H 0.350179 0.091617 0.519603 0.321 Uiso 1 1 calc DR U . . .
H26B_7 H 0.370734 0.046882 0.503747 0.321 Uiso 1 1 calc R U . . .
H26C_7 H 0.322650 0.047437 0.525360 0.321 Uiso 1 1 calc R U . . .
C27_7 C 0.3518(8) 0.0766(10) 0.5984(9) 0.186(14) Uani 1 1 d D U . . .
H27A_7 H 0.348996 0.107388 0.591761 0.279 Uiso 1 1 calc R U . . .
H27B_7 H 0.321530 0.063983 0.601360 0.279 Uiso 1 1 calc R U . . .
H27C_7 H 0.368820 0.073281 0.623565 0.279 Uiso 1 1 calc R U . . .
C28_7 C 0.4627(12) -0.0527(9) 0.6329(7) 0.228(12) Uani 1 1 d D U . . .
H28A_7 H 0.447161 -0.078548 0.621847 0.273 Uiso 1 1 calc R U . . .
H28B_7 H 0.491030 -0.048362 0.617725 0.273 Uiso 1 1 calc R U . . .
C31_7 C 0.5714(9) -0.0568(14) 0.6660(10) 0.32(3) Uani 1 1 d D U . . .
H31A_7 H 0.599164 -0.067767 0.678800 0.474 Uiso 1 1 calc R U . . .
H31B_7 H 0.569748 -0.067020 0.638207 0.474 Uiso 1 1 calc R U . . .
H31C_7 H 0.571705 -0.025046 0.666372 0.474 Uiso 1 1 calc R U . . .
C32_7 C 0.5200(13) -0.1380(6) 0.6942(10) 0.33(2) Uani 1 1 d D U . . .
H32A_7 H 0.548141 -0.149032 0.706222 0.493 Uiso 1 1 calc R U . . .
H32B_7 H 0.494203 -0.148179 0.709858 0.493 Uiso 1 1 calc R U . . .
H32C_7 H 0.517113 -0.148606 0.666570 0.493 Uiso 1 1 calc R U . . .
C33_7 C 0.5212(12) -0.0556(9) 0.7470(7) 0.325(17) Uani 1 1 d D U . . .
C34_7 C 0.5211(16) -0.0058(8) 0.7470(10) 0.38(3) Uani 1 1 d D U . . .
H34A_7 H 0.547188 0.004848 0.731929 0.570 Uiso 1 1 calc R U . . .
H34B_7 H 0.493143 0.004780 0.734378 0.570 Uiso 1 1 calc R U . . .
H34C_7 H 0.523064 0.004783 0.774688 0.570 Uiso 1 1 calc R U . . .
C35_7 C 0.4803(13) -0.0722(13) 0.7706(6) 0.35(3) Uani 1 1 d D U . . .
H35A_7 H 0.480271 -0.103916 0.770635 0.524 Uiso 1 1 calc R U . . .
H35B_7 H 0.482219 -0.061566 0.798314 0.524 Uiso 1 1 calc R U . . .
H35C_7 H 0.452298 -0.061569 0.758004 0.524 Uiso 1 1 calc R U . . .
C36_7 C 0.5642(13) -0.0717(12) 0.7691(8) 0.34(3) Uani 1 1 d D U . . .
H36A_7 H 0.564627 -0.103408 0.769207 0.506 Uiso 1 1 calc R U . . .
H36B_7 H 0.591091 -0.060849 0.755248 0.506 Uiso 1 1 calc R U . . .
H36C_7 H 0.564319 -0.060916 0.796730 0.506 Uiso 1 1 calc R U . . .
O1_8 O 0.7781(3) 0.0656(3) 0.6252(2) 0.068(2) Uani 1 1 d D U . . .
O19_8 O 0.8087(2) 0.1569(3) 0.8023(2) 0.074(2) Uani 1 1 d D U . . .
O23_8 O 0.7638(3) 0.2458(3) 0.7948(2) 0.068(2) Uani 1 1 d D U . . .
O25_8 O 0.7200(3) 0.2060(3) 0.8372(2) 0.073(2) Uani 1 1 d D U . . .
N3_8 N 0.7197(3) 0.0940(4) 0.6617(3) 0.067(3) Uani 1 1 d D U . . .
H3_8 H 0.700519 0.080852 0.645417 0.080 Uiso 1 1 calc R U . . .
N5_8 N 0.7267(3) 0.1405(4) 0.7179(3) 0.073(3) Uani 1 1 d D U . . .
N8_8 N 0.8386(3) 0.1222(4) 0.6799(3) 0.073(3) Uani 1 1 d D U . . .
N10_8 N 0.8058(3) 0.1585(4) 0.7314(2) 0.069(3) Uani 1 1 d D U . . .
N11_8 N 0.6572(3) 0.1173(5) 0.6959(4) 0.079(3) Uani 1 1 d D U . . .
H11A_8 H 0.644732 0.132746 0.715044 0.095 Uiso 1 1 calc R U . . .
H11B_8 H 0.640020 0.102109 0.679369 0.095 Uiso 1 1 calc R U . . .
C2_8 C 0.7649(3) 0.0893(4) 0.6539(3) 0.066(3) Uani 1 1 d D U . . .
C4_8 C 0.7025(3) 0.1169(4) 0.6919(4) 0.065(3) Uani 1 1 d D U . . .
C6_8 C 0.7712(3) 0.1378(5) 0.7098(3) 0.069(3) Uani 1 1 d D U . . .
C7_8 C 0.7921(3) 0.1152(5) 0.6792(3) 0.068(3) Uani 1 1 d D U . . .
C9_8 C 0.8460(3) 0.1467(5) 0.7123(3) 0.072(4) Uani 1 1 d D U . . .
C12_8 C 0.8924(3) 0.1629(5) 0.7226(3) 0.083(4) Uani 1 1 d D U . . .
C13_8 C 0.9203(3) 0.1740(5) 0.6924(3) 0.087(4) Uani 1 1 d D U . . .
H13_8 H 0.909467 0.172554 0.665483 0.104 Uiso 1 1 calc R U . . .
C14_8 C 0.9646(4) 0.1876(7) 0.6998(4) 0.114(7) Uani 1 1 d D U . . .
H14_8 H 0.983688 0.195274 0.678167 0.137 Uiso 1 1 calc R U . . .
C15_8 C 0.9804(5) 0.1898(9) 0.7391(4) 0.133(8) Uani 1 1 d D U . . .
H15_8 H 1.010085 0.200103 0.744906 0.159 Uiso 1 1 calc R U . . .
C16_8 C 0.9523(5) 0.1766(10) 0.7698(4) 0.145(9) Uani 1 1 d D U . . .
H16_8 H 0.963336 0.176722 0.796623 0.174 Uiso 1 1 calc R U . . .
C17_8 C 0.9079(4) 0.1632(9) 0.7619(3) 0.123(7) Uani 1 1 d D U . . .
H17_8 H 0.888817 0.154419 0.783142 0.148 Uiso 1 1 calc R U . . .
C18_8 C 0.8025(3) 0.1830(4) 0.7683(3) 0.068(3) Uani 1 1 d D U . . .
H18_8 H 0.826639 0.205693 0.768407 0.082 Uiso 1 1 calc R U . . .
C20_8 C 0.7661(4) 0.1435(3) 0.8188(4) 0.082(3) Uani 1 1 d D U . . .
H20_8 H 0.768535 0.145004 0.848763 0.098 Uiso 1 1 calc R U . . .
C21_8 C 0.7311(4) 0.1774(3) 0.8047(3) 0.068(3) Uani 1 1 d D U . . .
H21_8 H 0.703587 0.163638 0.792543 0.082 Uiso 1 1 calc R U . . .
C22_8 C 0.7563(3) 0.2056(3) 0.7745(3) 0.064(3) Uani 1 1 d D U . . .
H22_8 H 0.739006 0.209400 0.748765 0.077 Uiso 1 1 calc R U . . .
C24_8 C 0.7269(3) 0.2490(3) 0.8233(3) 0.067(3) Uani 1 1 d D U . . .
C26_8 C 0.7415(5) 0.2770(5) 0.8582(4) 0.080(4) Uani 1 1 d D U . . .
H26A_8 H 0.746326 0.306739 0.848920 0.120 Uiso 1 1 calc R U . . .
H26B_8 H 0.718029 0.276765 0.878745 0.120 Uiso 1 1 calc R U . . .
H26C_8 H 0.769816 0.265638 0.869724 0.120 Uiso 1 1 calc R U . . .
C27_8 C 0.6853(4) 0.2655(5) 0.8013(4) 0.071(3) Uani 1 1 d D U . . .
H27A_8 H 0.690698 0.295126 0.792006 0.106 Uiso 1 1 calc R U . . .
H27B_8 H 0.678911 0.246733 0.778159 0.106 Uiso 1 1 calc R U . . .
H27C_8 H 0.659410 0.265167 0.819390 0.106 Uiso 1 1 calc R U . . .
C28_8 C 0.7549(4) 0.0978(4) 0.8072(5) 0.091(4) Uani 1 1 d D U . . .
H28A_8^a H 0.722919 0.091175 0.813183 0.109 Uiso 0.5 1 calc R U P G 1
H28B_8^a H 0.759867 0.093313 0.778153 0.109 Uiso 0.5 1 calc R U P G 1
H28A_8^b H 0.722984 0.091754 0.813901 0.109 Uiso 0.5 1 calc R U P H 2
H28B_8^b H 0.758099 0.094614 0.777797 0.109 Uiso 0.5 1 calc R U P H 2
Si30_8^a Si 0.8299(4) 0.0451(4) 0.8180(5) 0.124(4) Uani 0.5 1 d D U P I 1
O29_8^a O 0.7841(7) 0.0710(7) 0.8301(7) 0.130(9) Uani 0.5 1 d D U P I 1
C31_8^a C 0.8791(10) 0.0698(11) 0.8466(11) 0.18(2) Uani 0.5 1 d D U P I 1
H31A_8^a H 0.907014 0.054509 0.839614 0.269 Uiso 0.5 1 calc R U P I 1
H31B_8^a H 0.881873 0.100438 0.839419 0.269 Uiso 0.5 1 calc R U P I 1
H31C_8^a H 0.873881 0.067106 0.875440 0.269 Uiso 0.5 1 calc R U P I 1
C32_8^a C 0.8416(12) 0.0463(9) 0.7627(6) 0.129(11) Uani 0.5 1 d D U P I 1
H32A_8^a H 0.869472 0.030206 0.757336 0.193 Uiso 0.5 1 calc R U P I 1
H32B_8^a H 0.816314 0.032889 0.748025 0.193 Uiso 0.5 1 calc R U P I 1
H32C_8^a H 0.845106 0.076389 0.753909 0.193 Uiso 0.5 1 calc R U P I 1
C33_8^a C 0.8214(10) -0.0124(5) 0.8357(10) 0.155(10) Uani 0.5 1 d D U P I 1
C34_8^a C 0.8128(13) -0.0150(10) 0.8812(10) 0.181(18) Uani 0.5 1 d D U P I 1
H34A_8^a H 0.838254 -0.001869 0.895784 0.272 Uiso 0.5 1 calc R U P I 1
H34B_8^a H 0.784889 0.000662 0.887477 0.272 Uiso 0.5 1 calc R U P I 1
H34C_8^a H 0.809709 -0.045401 0.889171 0.272 Uiso 0.5 1 calc R U P I 1
C35_8^a C 0.7812(13) -0.0331(7) 0.8130(14) 0.21(2) Uani 0.5 1 d D U P I 1
H35A_8^a H 0.786523 -0.031531 0.784074 0.319 Uiso 0.5 1 calc R U P I 1
H35B_8^a H 0.778208 -0.063465 0.821104 0.319 Uiso 0.5 1 calc R U P I 1
H35C_8^a H 0.753388 -0.017402 0.819410 0.319 Uiso 0.5 1 calc R U P I 1
C36_8^a C 0.8638(13) -0.0398(8) 0.8270(12) 0.20(2) Uani 0.5 1 d D U P I 1
H36A_8^a H 0.889930 -0.027353 0.841143 0.299 Uiso 0.5 1 calc R U P I 1
H36B_8^a H 0.858929 -0.069584 0.836269 0.299 Uiso 0.5 1 calc R U P I 1
H36C_8^a H 0.869355 -0.039925 0.798079 0.299 Uiso 0.5 1 calc R U P I 1
Si30_8^b Si 0.7991(6) 0.0211(5) 0.8048(7) 0.178(6) Uani 0.5 1 d D U P I 2
O29_8^b O 0.7833(8) 0.0666(6) 0.8269(8) 0.134(9) Uani 0.5 1 d D U P I 2
C31_8^b C 0.8055(14) 0.0331(14) 0.7494(7) 0.21(2) Uani 0.5 1 d D U P I 2
H31D_8^b H 0.814902 0.006729 0.735383 0.311 Uiso 0.5 1 calc R U P I 2
H31E_8^b H 0.776532 0.043151 0.738272 0.311 Uiso 0.5 1 calc R U P I 2
H31F_8^b H 0.828473 0.055686 0.745807 0.311 Uiso 0.5 1 calc R U P I 2
C32_8^b C 0.7546(9) -0.0217(10) 0.8105(11) 0.22(2) Uani 0.5 1 d D U P I 2
H32D_8^b H 0.764538 -0.048370 0.797286 0.324 Uiso 0.5 1 calc R U P I 2
H32E_8^b H 0.749843 -0.027389 0.839081 0.324 Uiso 0.5 1 calc R U P I 2
H32F_8^b H 0.726267 -0.011708 0.798137 0.324 Uiso 0.5 1 calc R U P I 2
C33_8^b C 0.8547(7) 0.0054(8) 0.8277(11) 0.173(11) Uani 0.5 1 d D U P I 2
C34_8^b C 0.8902(6) 0.0412(11) 0.8220(15) 0.172(17) Uani 0.5 1 d D U P I 2
H34D_8^b H 0.879801 0.067921 0.834884 0.258 Uiso 0.5 1 calc R U P I 2
H34E_8^b H 0.918969 0.032129 0.834301 0.258 Uiso 0.5 1 calc R U P I 2
H34F_8^b H 0.894503 0.046413 0.793320 0.258 Uiso 0.5 1 calc R U P I 2
C35_8^b C 0.8478(10) -0.0039(7) 0.8726(10) 0.211(19) Uani 0.5 1 d D U P I 2
H35D_8^b H 0.825101 -0.026796 0.875695 0.316 Uiso 0.5 1 calc R U P I 2
H35E_8^b H 0.876497 -0.013370 0.884785 0.316 Uiso 0.5 1 calc DR U P I 2
H35F_8^b H 0.837414 0.022479 0.886049 0.316 Uiso 0.5 1 calc R U P I 2
C36_8^b C 0.8710(11) -0.0366(11) 0.8075(15) 0.21(2) Uani 0.5 1 d D U P I 2
H36D_8^b H 0.848381 -0.059424 0.811139 0.308 Uiso 0.5 1 calc R U P I 2
H36E_8^b H 0.875323 -0.031427 0.778795 0.308 Uiso 0.5 1 calc R U P I 2
H36F_8^b H 0.899789 -0.045711 0.819776 0.308 Uiso 0.5 1 calc R U P I 2
Si30_9 Si 0.65564(19) 0.90166(19) 0.94957(16) 0.0995(14) Uani 1 1 d D U . . .
O1_9 O 0.7075(2) 0.7260(3) 0.9799(2) 0.0595(18) Uani 1 1 d D U . . .
O29_9 O 0.6608(4) 0.9199(4) 0.9965(3) 0.100(3) Uani 1 1 d D U . . .
O19_9 O 0.6458(2) 0.8950(3) 1.0783(3) 0.068(2) Uani 1 1 d D U . . .
O23_9 O 0.6940(3) 0.8940(3) 1.1601(3) 0.085(3) Uani 1 1 d D U . . .
O25_9 O 0.7228(4) 0.9494(3) 1.1235(3) 0.088(3) Uani 1 1 d D U . . .
N3_9 N 0.7598(3) 0.7707(3) 1.0087(3) 0.062(2) Uani 1 1 d D U . . .
H3_9 H 0.780804 0.759692 0.993194 0.074 Uiso 1 1 calc R U . . .
N5_9 N 0.7440(3) 0.8223(4) 1.0603(3) 0.066(3) Uani 1 1 d D U . . .
N8_9 N 0.6404(3) 0.7660(3) 1.0376(3) 0.058(2) Uani 1 1 d D U . . .
N10_9 N 0.6642(3) 0.8205(3) 1.0786(3) 0.059(2) Uani 1 1 d D U . . .
N11_9 N 0.8155(3) 0.8153(4) 1.0351(3) 0.074(3) Uani 1 1 d D U . . .
H11A_9 H 0.824263 0.836100 1.051544 0.089 Uiso 1 1 calc R U . . .
H11B_9 H 0.835115 0.803166 1.018951 0.089 Uiso 1 1 calc R U . . .
C2_9 C 0.7168(3) 0.7548(4) 1.0048(3) 0.059(3) Uani 1 1 d D U . . .
C4_9 C 0.7721(3) 0.8022(4) 1.0347(3) 0.064(3) Uani 1 1 d D U . . .
C6_9 C 0.7017(3) 0.8063(4) 1.0572(3) 0.061(3) Uani 1 1 d D U . . .
C7_9 C 0.6860(3) 0.7736(4) 1.0323(3) 0.058(3) Uani 1 1 d D U . . .
C9_9 C 0.6281(3) 0.7950(4) 1.0646(4) 0.062(3) Uani 1 1 d D U . . .
C12_9 C 0.5808(3) 0.7968(3) 1.0788(4) 0.070(3) Uani 1 1 d D U . . .
C13_9 C 0.5591(3) 0.7587(4) 1.0826(4) 0.078(4) Uani 1 1 d D U . . .
H13_9 H 0.574937 0.732396 1.077903 0.094 Uiso 1 1 calc R U . . .
C14_9 C 0.5138(4) 0.7572(4) 1.0931(5) 0.079(4) Uani 1 1 d D U . . .
H14_9 H 0.498691 0.730189 1.095405 0.095 Uiso 1 1 calc R U . . .
C15_9 C 0.4908(4) 0.7957(4) 1.1003(5) 0.085(4) Uani 1 1 d D U . . .
H15_9 H 0.460090 0.795087 1.108493 0.102 Uiso 1 1 calc R U . . .
C16_9 C 0.5129(3) 0.8348(4) 1.0955(5) 0.077(4) Uani 1 1 d D U . . .
H16_9 H 0.497238 0.861140 1.100010 0.092 Uiso 1 1 calc R U . . .
C17_9 C 0.5581(3) 0.8357(4) 1.0841(5) 0.074(3) Uani 1 1 d D U . . .
H17_9 H 0.573170 0.862541 1.079904 0.089 Uiso 1 1 calc R U . . .
C18_9 C 0.6603(3) 0.8599(3) 1.1023(3) 0.067(3) Uani 1 1 d D U . . .
H18_9 H 0.637443 0.854900 1.123671 0.081 Uiso 1 1 calc R U . . .
C28_9 C 0.6969(4) 0.9115(6) 1.0230(3) 0.084(4) Uani 1 1 d D U . . .
H28A_9 H 0.723115 0.929817 1.015779 0.100 Uiso 1 1 calc R U . . .
H28B_9 H 0.706137 0.880790 1.020629 0.100 Uiso 1 1 calc R U . . .
C20_9 C 0.6834(4) 0.9209(4) 1.0656(3) 0.076(3) Uani 1 1 d D U . . .
H20_9 H 0.674227 0.952029 1.067144 0.091 Uiso 1 1 calc R U . . .
C21_9 C 0.7210(4) 0.9134(4) 1.0971(3) 0.076(3) Uani 1 1 d D U . . .
H21_9 H 0.750862 0.907647 1.084340 0.091 Uiso 1 1 calc R U . . .
C22_9 C 0.7050(4) 0.8747(3) 1.1224(3) 0.071(3) Uani 1 1 d D U . . .
H22_9 H 0.728039 0.851053 1.124785 0.085 Uiso 1 1 calc R U . . .
C24_9 C 0.7225(4) 0.9320(4) 1.1630(3) 0.089(4) Uani 1 1 d D U . . .
C26_9 C 0.7016(5) 0.9637(7) 1.1918(6) 0.115(7) Uani 1 1 d D U . . .
H26A_9 H 0.701712 0.951221 1.218859 0.173 Uiso 1 1 calc R U . . .
H26B_9 H 0.719116 0.990688 1.191969 0.173 Uiso 1 1 calc R U . . .
H26C_9 H 0.670387 0.969842 1.183388 0.173 Uiso 1 1 calc R U . . .
C27_9 C 0.7694(4) 0.9183(6) 1.1760(5) 0.097(5) Uani 1 1 d D U . . .
H27A_9 H 0.768271 0.906487 1.203307 0.146 Uiso 1 1 calc R U . . .
H27B_9 H 0.780634 0.896115 1.157671 0.146 Uiso 1 1 calc R U . . .
H27C_9 H 0.789614 0.943459 1.175662 0.146 Uiso 1 1 calc DR U . . .
C31_9 C 0.6632(7) 0.8412(4) 0.9501(6) 0.139(9) Uani 1 1 d D U . . .
H31A_9 H 0.660210 0.829954 0.922648 0.209 Uiso 1 1 calc R U . . .
H31B_9 H 0.693233 0.834030 0.960834 0.209 Uiso 1 1 calc R U . . .
H31C_9 H 0.639974 0.828004 0.966957 0.209 Uiso 1 1 calc R U . . .
C32_9 C 0.6987(4) 0.9275(6) 0.9164(6) 0.143(9) Uani 1 1 d D U . . .
H32A_9 H 0.695158 0.916361 0.889030 0.214 Uiso 1 1 calc R U . . .
H32B_9 H 0.694463 0.958955 0.916408 0.214 Uiso 1 1 calc R U . . .
H32C_9 H 0.729176 0.920579 0.926513 0.214 Uiso 1 1 calc R U . . .
C33_9 C 0.5966(4) 0.9159(5) 0.9333(4) 0.110(5) Uani 1 1 d D U . . .
C34_9 C 0.5610(3) 0.8953(7) 0.9607(6) 0.158(10) Uani 1 1 d D U . . .
H34A_9 H 0.565850 0.905248 0.988289 0.237 Uiso 1 1 calc R U . . .
H34B_9 H 0.530667 0.903708 0.951476 0.237 Uiso 1 1 calc R U . . .
H34C_9 H 0.563863 0.863631 0.959673 0.237 Uiso 1 1 calc R U . . .
C36_9 C 0.5885(5) 0.8999(6) 0.8901(5) 0.129(7) Uani 1 1 d D U . . .
H36A_9 H 0.610987 0.912855 0.872330 0.194 Uiso 1 1 calc R U . . .
H36B_9 H 0.591256 0.868236 0.889248 0.194 Uiso 1 1 calc R U . . .
H36C_9 H 0.558061 0.908313 0.881051 0.194 Uiso 1 1 calc R U . . .
C35_9 C 0.5901(5) 0.9655(5) 0.9338(5) 0.135(8) Uani 1 1 d D U . . .
H35A_9 H 0.612606 0.979065 0.916428 0.202 Uiso 1 1 calc R U . . .
H35B_9 H 0.559646 0.972655 0.923976 0.202 Uiso 1 1 calc R U . . .
H35C_9 H 0.594003 0.976266 0.961272 0.202 Uiso 1 1 calc R U . . .
O1_10 O 0.8126(2) 0.7301(3) 0.9486(2) 0.0605(18) Uani 1 1 d D U . . .
O19_10 O 1.0136(3) 0.8250(3) 0.9414(3) 0.070(2) Uani 1 1 d D U . . .
O23_10 O 1.0689(3) 0.7346(4) 0.9671(3) 0.080(3) Uani 1 1 d D U . . .
O25_10 O 1.1046(3) 0.7828(3) 0.9261(4) 0.095(3) Uani 1 1 d D U . . .
N3_10 N 0.8655(3) 0.7108(3) 0.9023(3) 0.057(2) Uani 1 1 d D U . . .
H3_10 H 0.844451 0.696713 0.888662 0.068 Uiso 1 1 calc R U . . .
N5_10 N 0.9429(3) 0.7320(3) 0.9051(2) 0.056(2) Uani 1 1 d D U . . .
N8_10 N 0.8890(3) 0.7772(4) 0.9913(3) 0.064(2) Uani 1 1 d D U . . .
N10_10 N 0.9589(2) 0.7755(3) 0.9649(3) 0.058(2) Uani 1 1 d D U . . .
N11_10 N 0.9159(3) 0.6878(4) 0.8545(3) 0.067(3) Uani 1 1 d D U . . .
H11A_10 H 0.943329 0.687008 0.844482 0.080 Uiso 1 1 calc R U . . .
H11B_10 H 0.893728 0.673563 0.842648 0.080 Uiso 1 1 calc R U . . .
C2_10 C 0.8532(3) 0.7316(4) 0.9369(3) 0.061(3) Uani 1 1 d D U . . .
C4_10 C 0.9080(3) 0.7108(4) 0.8880(3) 0.063(3) Uani 1 1 d D U . . .
C6_10 C 0.9309(3) 0.7522(4) 0.9390(3) 0.054(2) Uani 1 1 d D U . . .
C7_10 C 0.8888(3) 0.7530(4) 0.9567(3) 0.060(3) Uani 1 1 d D U . . .
C9_10 C 0.9314(3) 0.7904(4) 0.9960(3) 0.056(2) Uani 1 1 d D U . . .
C12_10 C 0.9476(3) 0.8150(4) 1.0314(3) 0.062(3) Uani 1 1 d D U . . .
C13_10 C 0.9282(4) 0.8062(4) 1.0674(3) 0.065(3) Uani 1 1 d D U . . .
H13_10 H 0.906019 0.784017 1.069301 0.078 Uiso 1 1 calc R U . . .
C14_10 C 0.9409(4) 0.8297(4) 1.1014(3) 0.070(3) Uani 1 1 d D U . . .
H14_10 H 0.927320 0.823304 1.126446 0.083 Uiso 1 1 calc R U . . .
C15_10 C 0.9729(4) 0.8622(4) 1.0992(3) 0.067(3) Uani 1 1 d D U . . .
H15_10 H 0.981824 0.877875 1.122463 0.081 Uiso 1 1 calc R U . . .
C16_10 C 0.9918(4) 0.8713(4) 1.0623(3) 0.065(3) Uani 1 1 d D U . . .
H16_10 H 1.013634 0.893794 1.060342 0.078 Uiso 1 1 calc R U . . .
C17_10 C 0.9793(4) 0.8483(4) 1.0281(3) 0.064(3) Uani 1 1 d D U . . .
H17_10 H 0.992218 0.855048 1.002839 0.076 Uiso 1 1 calc R U . . .
C18_10 C 1.0067(3) 0.7853(3) 0.9607(3) 0.060(3) Uani 1 1 d D U . . .
H18_10 H 1.019228 0.788622 0.988514 0.072 Uiso 1 1 calc R U . . .
C20_10 C 1.0378(4) 0.8205(4) 0.9043(3) 0.086(4) Uani 1 1 d D U . . .
H20_10 H 1.060604 0.844197 0.901695 0.103 Uiso 1 1 calc R U . . .
C21_10 C 1.0616(4) 0.7762(4) 0.9077(3) 0.079(3) Uani 1 1 d D U . . .
H21_10 H 1.063324 0.760557 0.881494 0.094 Uiso 1 1 calc R U . . .
C22_10 C 1.0354(3) 0.7506(3) 0.9402(3) 0.066(3) Uani 1 1 d D U . . .
H22_10 H 1.016547 0.726803 0.928389 0.079 Uiso 1 1 calc R U . . .
C24_10 C 1.1124(3) 0.7464(4) 0.9519(4) 0.087(4) Uani 1 1 d D U . . .
C26_10 C 1.1419(6) 0.7598(7) 0.9871(6) 0.117(6) Uani 1 1 d D U . . .
H26A_10 H 1.171945 0.767986 0.977468 0.175 Uiso 1 1 calc R U . . .
H26B_10 H 1.128167 0.784502 1.000812 0.175 Uiso 1 1 calc R U . . .
H26C_10 H 1.144900 0.735472 1.005918 0.175 Uiso 1 1 calc R U . . .
C27_10 C 1.1318(6) 0.7092(5) 0.9287(6) 0.098(5) Uani 1 1 d D U . . .
H27A_10 H 1.161510 0.717389 0.918379 0.147 Uiso 1 1 calc R U . . .
H27B_10 H 1.135006 0.683961 0.946325 0.147 Uiso 1 1 calc R U . . .
H27C_10 H 1.111505 0.702021 0.906201 0.147 Uiso 1 1 calc R U . . .
C28_10 C 1.0027(5) 0.8240(5) 0.8717(3) 0.087(4) Uani 1 1 d D U . . .
H28A_10 H 0.980279 0.800362 0.874781 0.104 Uiso 1 1 calc DR U . . .
H28B_10 H 0.986506 0.851906 0.874264 0.104 Uiso 1 1 calc R U . . .
Si30_10 Si 1.0035(4) 0.8251(4) 0.7881(2) 0.193(5) Uani 1 1 d D U . . .
O29_10 O 1.0219(5) 0.8213(4) 0.8337(3) 0.123(4) Uani 1 1 d D U . . .
C31_10 C 1.0545(8) 0.8329(10) 0.7554(7) 0.28(2) Uani 1 1 d D U . . .
H31A_10 H 1.044812 0.835373 0.727312 0.413 Uiso 1 1 calc R U . . .
H31B_10 H 1.070480 0.859424 0.763500 0.413 Uiso 1 1 calc R U . . .
H31C_10 H 1.074881 0.808027 0.758482 0.413 Uiso 1 1 calc R U . . .
C32_10 C 0.9654(10) 0.8739(7) 0.7818(8) 0.242(16) Uani 1 1 d D U . . .
H32A_10 H 0.954676 0.875562 0.753888 0.363 Uiso 1 1 calc R U . . .
H32B_10 H 0.939459 0.871166 0.799646 0.363 Uiso 1 1 calc R U . . .
H32C_10 H 0.982348 0.900264 0.788512 0.363 Uiso 1 1 calc R U . . .
C33_10 C 0.9740(10) 0.7736(7) 0.7747(6) 0.257(15) Uani 1 1 d D U . . .
C34_10 C 1.0055(14) 0.7343(5) 0.7799(8) 0.36(3) Uani 1 1 d D U . . .
H34A_10 H 1.031899 0.737767 0.762722 0.544 Uiso 1 1 calc R U . . .
H34B_10 H 1.015405 0.732239 0.808015 0.544 Uiso 1 1 calc R U . . .
H34C_10 H 0.989169 0.707819 0.772361 0.544 Uiso 1 1 calc R U . . .
C35_10 C 0.9330(9) 0.7680(10) 0.8015(7) 0.35(3) Uani 1 1 d D U . . .
H35A_10 H 0.912805 0.792983 0.798329 0.532 Uiso 1 1 calc R U . . .
H35B_10 H 0.916771 0.741485 0.793948 0.532 Uiso 1 1 calc R U . . .
H35C_10 H 0.943007 0.765905 0.829602 0.532 Uiso 1 1 calc DR U . . .
C36_10 C 0.9568(12) 0.7761(11) 0.7307(7) 0.38(3) Uani 1 1 d D U . . .
H36A_10 H 0.982580 0.779702 0.712828 0.573 Uiso 1 1 calc R U . . .
H36B_10 H 0.940670 0.749283 0.723877 0.573 Uiso 1 1 calc R U . . .
H36C_10 H 0.936223 0.800798 0.727687 0.573 Uiso 1 1 calc R U . . .
Si30_11 Si 0.7466(4) 0.7074(3) 0.6950(3) 0.187(4) Uani 1 1 d D U . . .
O1_11 O 0.7865(2) 0.6601(3) 0.8791(2) 0.0593(17) Uani 1 1 d D U . . .
O19_11 O 0.8201(4) 0.5917(4) 0.6951(3) 0.089(3) Uani 1 1 d D U . . .
O23_11 O 0.8172(4) 0.4884(4) 0.7091(5) 0.117(4) Uani 1 1 d D U . . .
O25_11 O 0.7664(5) 0.5087(4) 0.6613(3) 0.119(4) Uani 1 1 d D U . . .
O29_11 O 0.7615(7) 0.6607(4) 0.6767(4) 0.183(8) Uani 1 1 d D U . . .
N3_11 N 0.7335(3) 0.6206(3) 0.8443(3) 0.059(2) Uani 1 1 d D U . . .
H3_11 H 0.712931 0.627525 0.862041 0.071 Uiso 1 1 calc R U . . .
N5_11 N 0.7485(3) 0.5814(4) 0.7838(3) 0.067(3) Uani 1 1 d D U . . .
N8_11 N 0.8528(3) 0.6306(3) 0.8158(3) 0.060(2) Uani 1 1 d D U . . .
N10_11 N 0.8281(3) 0.5883(4) 0.7653(3) 0.068(3) Uani 1 1 d D U . . .
N11_11 N 0.6774(3) 0.5823(4) 0.8117(3) 0.065(2) Uani 1 1 d D U . . .
H11A_11 H 0.667812 0.565079 0.792366 0.078 Uiso 1 1 calc R U . . .
H11B_11 H 0.658659 0.590961 0.830376 0.078 Uiso 1 1 calc R U . . .
C2_11 C 0.7769(3) 0.6359(4) 0.8498(3) 0.057(3) Uani 1 1 d D U . . .
C4_11 C 0.7208(3) 0.5953(4) 0.8128(3) 0.058(3) Uani 1 1 d D U . . .
C6_11 C 0.7909(3) 0.5958(4) 0.7895(3) 0.063(3) Uani 1 1 d D U . . .
C7_11 C 0.8071(3) 0.6222(4) 0.8201(3) 0.063(3) Uani 1 1 d D U . . .
C9_11 C 0.8643(3) 0.6102(4) 0.7829(3) 0.064(3) Uani 1 1 d D U . . .
C12_11 C 0.9107(3) 0.6114(4) 0.7669(3) 0.066(3) Uani 1 1 d D U . . .
C13_11 C 0.9458(3) 0.6053(4) 0.7928(3) 0.075(3) Uani 1 1 d D U . . .
H13_11 H 0.939738 0.597032 0.819717 0.089 Uiso 1 1 calc R U . . .
C14_11 C 0.9904(4) 0.6107(5) 0.7811(4) 0.081(4) Uani 1 1 d D U . . .
H14_11 H 1.014701 0.605930 0.799509 0.097 Uiso 1 1 calc R U . . .
C15_11 C 0.9986(4) 0.6233(5) 0.7420(4) 0.088(4) Uani 1 1 d D U . . .
H15_11 H 1.028949 0.627006 0.733451 0.105 Uiso 1 1 calc R U . . .
C16_11 C 0.9633(4) 0.6306(7) 0.7151(4) 0.100(5) Uani 1 1 d D U . . .
H16_11 H 0.969211 0.640171 0.688537 0.120 Uiso 1 1 calc R U . . .
C17_11 C 0.9190(4) 0.6238(6) 0.7274(3) 0.090(5) Uani 1 1 d D U . . .
H17_11 H 0.894500 0.627575 0.709066 0.108 Uiso 1 1 calc R U . . .
C18_11 C 0.8294(4) 0.5637(3) 0.7277(3) 0.068(3) Uani 1 1 d D U . . .
H18_11 H 0.860519 0.551651 0.724477 0.082 Uiso 1 1 calc R U . . .
C20_11 C 0.7761(4) 0.5844(4) 0.6780(4) 0.095(4) Uani 1 1 d D U . . .
H20_11 H 0.778990 0.583430 0.648134 0.114 Uiso 1 1 calc R U . . .
C21_11 C 0.7606(4) 0.5393(4) 0.6924(3) 0.085(3) Uani 1 1 d D U . . .
H21_11 H 0.728943 0.539699 0.702605 0.102 Uiso 1 1 calc R U . . .
C22_11 C 0.7951(4) 0.5259(3) 0.7252(3) 0.074(3) Uani 1 1 d D U . . .
H22_11 H 0.780394 0.519873 0.751505 0.089 Uiso 1 1 calc R U . . .
C24_11 C 0.7884(5) 0.4717(4) 0.6778(4) 0.108(5) Uani 1 1 d D U . . .
C26_11 C 0.8159(9) 0.4491(8) 0.6456(8) 0.187(14) Uani 1 1 d D U . . .
H26A_11 H 0.830928 0.423623 0.657232 0.281 Uiso 1 1 calc R U . . .
H26B_11 H 0.795805 0.439999 0.623641 0.281 Uiso 1 1 calc R U . . .
H26C_11 H 0.838748 0.469134 0.635357 0.281 Uiso 1 1 calc R U . . .
C27_11 C 0.7549(6) 0.4416(7) 0.6960(5) 0.116(7) Uani 1 1 d D U . . .
H27A_11 H 0.770684 0.416313 0.707183 0.174 Uiso 1 1 calc R U . . .
H27B_11 H 0.738708 0.456575 0.717452 0.174 Uiso 1 1 calc R U . . .
H27C_11 H 0.733177 0.432019 0.675389 0.174 Uiso 1 1 calc R U . . .
C28_11 C 0.7438(6) 0.6202(5) 0.6884(6) 0.137(6) Uani 1 1 d D U . . .
H28A_11 H 0.714408 0.615210 0.674712 0.164 Uiso 1 1 calc R U . . .
H28B_11 H 0.738619 0.620217 0.717735 0.164 Uiso 1 1 calc R U . . .
C31_11 C 0.7309(10) 0.7021(9) 0.7499(5) 0.191(12) Uani 1 1 d D U . . .
H31A_11 H 0.722041 0.730489 0.760374 0.287 Uiso 1 1 calc R U . . .
H31B_11 H 0.705544 0.681812 0.752458 0.287 Uiso 1 1 calc R U . . .
H31C_11 H 0.756958 0.691161 0.765285 0.287 Uiso 1 1 calc R U . . .
C32_11 C 0.6960(8) 0.7287(9) 0.6664(10) 0.27(2) Uani 1 1 d D U . . .
H32A_11 H 0.687097 0.756844 0.677465 0.408 Uiso 1 1 calc R U . . .
H32B_11 H 0.703725 0.732183 0.638039 0.408 Uiso 1 1 calc R U . . .
H32C_11 H 0.670828 0.708250 0.668767 0.408 Uiso 1 1 calc R U . . .
C33_11 C 0.7961(8) 0.7450(7) 0.6898(10) 0.257(14) Uani 1 1 d D U . . .
C34_11 C 0.8372(7) 0.7272(11) 0.7133(12) 0.35(3) Uani 1 1 d D U . . .
H34A_11 H 0.829434 0.723912 0.741640 0.526 Uiso 1 1 calc R U . . .
H34B_11 H 0.845798 0.698907 0.702310 0.526 Uiso 1 1 calc R U . . .
H34C_11 H 0.862671 0.747341 0.710871 0.526 Uiso 1 1 calc R U . . .
C35_11 C 0.8086(12) 0.7500(8) 0.6454(11) 0.36(3) Uani 1 1 d D U . . .
H35A_11 H 0.782560 0.761313 0.630308 0.541 Uiso 1 1 calc R U . . .
H35B_11 H 0.834110 0.770132 0.643024 0.541 Uiso 1 1 calc R U . . .
H35C_11 H 0.817236 0.721698 0.634464 0.541 Uiso 1 1 calc R U . . .
C36_11 C 0.7841(12) 0.7902(7) 0.7061(12) 0.30(3) Uani 1 1 d D U . . .
H36A_11 H 0.757968 0.801692 0.691296 0.446 Uiso 1 1 calc R U . . .
H36B_11 H 0.776808 0.788001 0.734675 0.446 Uiso 1 1 calc R U . . .
H36C_11 H 0.810006 0.809694 0.702812 0.446 Uiso 1 1 calc R U . . .
Si30_12 Si 0.5256(4) 0.7605(3) 0.8070(3) 0.183(4) Uani 1 1 d D U . . .
O1_12 O 0.6836(2) 0.6538(3) 0.9105(2) 0.0605(18) Uani 1 1 d D U . . .
O19_12 O 0.4665(3) 0.6446(3) 0.8549(3) 0.090(3) Uani 1 1 d D U . . .
O23_12 O 0.4281(3) 0.5977(4) 0.9333(4) 0.101(3) Uani 1 1 d D U . . .
O25_12 O 0.3907(3) 0.6610(4) 0.9217(7) 0.167(7) Uani 1 1 d D U . . .
O29_12 O 0.4945(6) 0.7239(6) 0.8284(5) 0.180(8) Uani 1 1 d D U . . .
N3_12 N 0.6274(3) 0.6866(4) 0.9461(3) 0.066(3) Uani 1 1 d D U . . .
H3_12 H 0.648384 0.701399 0.959001 0.079 Uiso 1 1 calc R U . . .
N5_12 N 0.5485(3) 0.6748(4) 0.9375(3) 0.068(3) Uani 1 1 d D U . . .
N8_12 N 0.6058(3) 0.6044(3) 0.8684(3) 0.063(2) Uani 1 1 d D U . . .
N10_12 N 0.5339(2) 0.6200(3) 0.8855(3) 0.066(2) Uani 1 1 d D U . . .
N11_12 N 0.5763(4) 0.7233(4) 0.9848(4) 0.077(3) Uani 1 1 d D U . . .
H11A_12 H 0.548384 0.730138 0.991288 0.093 Uiso 1 1 calc R U . . .
H11B_12 H 0.599260 0.735866 0.997063 0.093 Uiso 1 1 calc R U . . .
C2_12 C 0.6413(3) 0.6579(4) 0.9174(3) 0.062(3) Uani 1 1 d D U . . .
C4_12 C 0.5837(3) 0.6938(4) 0.9562(4) 0.070(3) Uani 1 1 d D U . . .
C6_12 C 0.5616(3) 0.6457(4) 0.9093(3) 0.064(3) Uani 1 1 d D U . . .
C7_12 C 0.6053(3) 0.6354(4) 0.8985(3) 0.060(3) Uani 1 1 d D U . . .
C9_12 C 0.5630(3) 0.5963(4) 0.8611(3) 0.059(2) Uani 1 1 d D U . . .
C12_12 C 0.5483(3) 0.5633(3) 0.8311(3) 0.063(3) Uani 1 1 d D U . . .
C13_12 C 0.5719(3) 0.5262(3) 0.8283(3) 0.063(3) Uani 1 1 d D U . . .
H13_12 H 0.597762 0.521884 0.844994 0.076 Uiso 1 1 calc R U . . .
C14_12 C 0.5591(4) 0.4942(4) 0.8011(4) 0.074(3) Uani 1 1 d D U . . .
H14_12 H 0.576765 0.468666 0.798384 0.089 Uiso 1 1 calc R U . . .
C15_12 C 0.5204(4) 0.4998(4) 0.7779(4) 0.079(3) Uani 1 1 d D U . . .
H15_12 H 0.510343 0.477222 0.760595 0.094 Uiso 1 1 calc R U . . .
C16_12 C 0.4964(4) 0.5379(4) 0.7801(4) 0.074(3) Uani 1 1 d D U . . .
H16_12 H 0.470396 0.542126 0.763587 0.088 Uiso 1 1 calc R U . . .
C17_12 C 0.5106(4) 0.5702(4) 0.8065(4) 0.072(3) Uani 1 1 d D U . . .
H17_12 H 0.494595 0.596866 0.807668 0.087 Uiso 1 1 calc DR U . . .
C18_12 C 0.4849(3) 0.6168(4) 0.8843(3) 0.073(3) Uani 1 1 d D U . . .
H18_12 H 0.476516 0.586315 0.877103 0.087 Uiso 1 1 calc R U . . .
C20_12 C 0.4465(6) 0.6827(4) 0.8722(5) 0.121(5) Uani 1 1 d D U . . .
H20_12 H 0.417270 0.689276 0.858138 0.145 Uiso 1 1 calc R U . . .
C21_12 C 0.4372(4) 0.6709(4) 0.9165(5) 0.108(4) Uani 1 1 d D U . . .
H21_12 H 0.447623 0.694197 0.935297 0.129 Uiso 1 1 calc R U . . .
C22_12 C 0.4620(3) 0.6283(4) 0.9241(4) 0.084(3) Uani 1 1 d D U . . .
H22_12 H 0.484618 0.631111 0.946490 0.101 Uiso 1 1 calc R U . . .
C24_12 C 0.3849(4) 0.6180(5) 0.9355(6) 0.120(6) Uani 1 1 d D U . . .
C26_12 C 0.3517(9) 0.5941(9) 0.9090(11) 0.213(17) Uani 1 1 d D U . . .
H26A_12 H 0.348071 0.564453 0.918913 0.320 Uiso 1 1 calc R U . . .
H26B_12 H 0.322427 0.609013 0.909384 0.320 Uiso 1 1 calc R U . . .
H26C_12 H 0.363020 0.593390 0.881477 0.320 Uiso 1 1 calc R U . . .
C27_12 C 0.3719(10) 0.6195(13) 0.9790(6) 0.243(19) Uani 1 1 d D U . . .
H27A_12 H 0.367778 0.589875 0.988993 0.365 Uiso 1 1 calc R U . . .
H27B_12 H 0.395873 0.633828 0.994615 0.365 Uiso 1 1 calc R U . . .
H27C_12 H 0.343575 0.635648 0.981781 0.365 Uiso 1 1 calc R U . . .
C28_12 C 0.4781(7) 0.7206(6) 0.8682(5) 0.121(6) Uani 1 1 d D U . . .
H28A_12 H 0.461943 0.747604 0.875288 0.145 Uiso 1 1 calc R U . . .
H28B_12 H 0.503884 0.717103 0.887091 0.145 Uiso 1 1 calc R U . . .
C31_12 C 0.5039(9) 0.8160(6) 0.8203(10) 0.230(17) Uani 1 1 d D U . . .
H31A_12 H 0.522668 0.838028 0.807420 0.344 Uiso 1 1 calc R U . . .
H31B_12 H 0.472542 0.818896 0.810933 0.344 Uiso 1 1 calc R U . . .
H31C_12 H 0.505286 0.819804 0.849484 0.344 Uiso 1 1 calc R U . . .
C32_12 C 0.5222(9) 0.7531(10) 0.7509(4) 0.246(19) Uani 1 1 d D U . . .
H32A_12 H 0.540892 0.775014 0.737822 0.369 Uiso 1 1 calc R U . . .
H32B_12 H 0.533230 0.724113 0.743928 0.369 Uiso 1 1 calc R U . . .
H32C_12 H 0.490707 0.756172 0.741905 0.369 Uiso 1 1 calc R U . . .
C33_12 C 0.5853(6) 0.7528(7) 0.8255(7) 0.205(10) Uani 1 1 d D U . . .
C34_12 C 0.5877(8) 0.7585(10) 0.8712(7) 0.218(15) Uani 1 1 d D U . . .
H34A_12 H 0.576932 0.787510 0.878284 0.328 Uiso 1 1 calc R U . . .
H34B_12 H 0.568564 0.736652 0.883945 0.328 Uiso 1 1 calc R U . . .
H34C_12 H 0.619030 0.754951 0.880451 0.328 Uiso 1 1 calc R U . . .
C35_12 C 0.6023(7) 0.7072(8) 0.8151(10) 0.28(2) Uani 1 1 d D U . . .
H35A_12 H 0.600997 0.703147 0.785906 0.424 Uiso 1 1 calc R U . . .
H35B_12 H 0.633600 0.703881 0.824554 0.424 Uiso 1 1 calc R U . . .
H35C_12 H 0.583134 0.685583 0.828048 0.424 Uiso 1 1 calc R U . . .
C36_12 C 0.6162(6) 0.7871(10) 0.8059(10) 0.250(19) Uani 1 1 d D U . . .
H36A_12 H 0.614918 0.783770 0.776619 0.375 Uiso 1 1 calc R U . . .
H36B_12 H 0.605743 0.816177 0.813127 0.375 Uiso 1 1 calc R U . . .
H36C_12 H 0.647369 0.783070 0.815367 0.375 Uiso 1 1 calc R U . . .
Si30_13 Si 0.6453(3) 0.5615(2) 1.2117(2) 0.129(2) Uani 1 1 d D U . . .
O1_13 O 0.7663(2) 0.6708(3) 1.0389(2) 0.063(2) Uani 1 1 d D U . . .
O19_13 O 0.7014(3) 0.7179(3) 1.2254(3) 0.083(3) Uani 1 1 d D U . . .
O23_13 O 0.6245(3) 0.7819(3) 1.2102(3) 0.081(3) Uani 1 1 d D U . . .
O25_13 O 0.5912(4) 0.7211(3) 1.2330(3) 0.094(3) Uani 1 1 d D U . . .
O29_13 O 0.6466(5) 0.6125(3) 1.2256(4) 0.114(4) Uani 1 1 d D U . . .
N3_13 N 0.6948(2) 0.6608(4) 1.0614(2) 0.057(2) Uani 1 1 d D U . . .
H3_13 H 0.688922 0.645949 1.039415 0.068 Uiso 1 1 calc R U . . .
N5_13 N 0.6641(3) 0.6887(4) 1.1218(3) 0.066(3) Uani 1 1 d D U . . .
N8_13 N 0.7784(3) 0.7266(3) 1.1150(2) 0.060(2) Uani 1 1 d D U . . .
N10_13 N 0.7199(3) 0.7320(3) 1.1578(3) 0.064(2) Uani 1 1 d D U . . .
N11_13 N 0.6213(3) 0.6462(4) 1.0797(4) 0.076(3) Uani 1 1 d D U . . .
H11A_13 H 0.598310 0.649540 1.095903 0.091 Uiso 1 1 calc R U . . .
H11B_13 H 0.618245 0.630419 1.057810 0.091 Uiso 1 1 calc R U . . .
C2_13 C 0.7375(3) 0.6778(4) 1.0658(3) 0.056(2) Uani 1 1 d D U . . .
C4_13 C 0.6609(3) 0.6650(4) 1.0882(3) 0.063(3) Uani 1 1 d D U . . .
C6_13 C 0.7050(3) 0.7069(4) 1.1260(3) 0.061(3) Uani 1 1 d D U . . .
C7_13 C 0.7414(3) 0.7030(4) 1.1006(3) 0.060(3) Uani 1 1 d D U . . .
C9_13 C 0.7647(3) 0.7432(4) 1.1489(3) 0.061(3) Uani 1 1 d D U . . .
C12_13 C 0.7936(4) 0.7704(4) 1.1753(3) 0.072(3) Uani 1 1 d D U . . .
C13_13 C 0.8182(4) 0.8025(4) 1.1587(3) 0.077(3) Uani 1 1 d D U . . .
H13_13 H 0.816030 0.807798 1.130692 0.092 Uiso 1 1 calc R U . . .
C14_13 C 0.8468(4) 0.8279(5) 1.1825(4) 0.085(4) Uani 1 1 d D U . . .
H14_13 H 0.864260 0.850183 1.170494 0.102 Uiso 1 1 calc R U . . .
C15_13 C 0.8501(5) 0.8211(5) 1.2235(4) 0.085(4) Uani 1 1 d D U . . .
H15_13 H 0.869414 0.838540 1.239780 0.102 Uiso 1 1 calc R U . . .
C16_13 C 0.8245(5) 0.7882(5) 1.2401(4) 0.095(4) Uani 1 1 d D U . . .
H16_13 H 0.825556 0.783568 1.268311 0.114 Uiso 1 1 calc R U . . .
C17_13 C 0.7974(5) 0.7620(5) 1.2162(3) 0.082(4) Uani 1 1 d D U . . .
H17_13 H 0.781394 0.738403 1.227664 0.098 Uiso 1 1 calc R U . . .
C18_13 C 0.6937(3) 0.7454(4) 1.1922(3) 0.075(3) Uani 1 1 d D U . . .
H18_13 H 0.704509 0.774969 1.200073 0.090 Uiso 1 1 calc R U . . .
C20_13 C 0.6653(4) 0.6874(3) 1.2294(4) 0.085(3) Uani 1 1 d D U . . .
H20_13 H 0.657005 0.685576 1.258340 0.102 Uiso 1 1 calc R U . . .
C21_13 C 0.6244(3) 0.7059(3) 1.2056(4) 0.075(3) Uani 1 1 d D U . . .
H21_13 H 0.611802 0.684859 1.185596 0.090 Uiso 1 1 calc R U . . .
C22_13 C 0.6420(3) 0.7484(3) 1.1857(4) 0.072(3) Uani 1 1 d D U . . .
H22_13 H 0.632966 0.751255 1.156811 0.087 Uiso 1 1 calc R U . . .
C24_13 C 0.5817(4) 0.7659(4) 1.2245(4) 0.082(3) Uani 1 1 d D U . . .
C26_13 C 0.5696(6) 0.7885(5) 1.2634(4) 0.091(4) Uani 1 1 d D U . . .
H26A_13 H 0.563048 0.819114 1.258034 0.137 Uiso 1 1 calc R U . . .
H26B_13 H 0.542950 0.774682 1.275030 0.137 Uiso 1 1 calc R U . . .
H26C_13 H 0.595132 0.786388 1.282384 0.137 Uiso 1 1 calc R U . . .
C27_13 C 0.5453(5) 0.7708(6) 1.1929(5) 0.096(4) Uani 1 1 d D U . . .
H27A_13 H 0.539700 0.801623 1.187943 0.144 Uiso 1 1 calc R U . . .
H27B_13 H 0.555061 0.756856 1.168043 0.144 Uiso 1 1 calc R U . . .
H27C_13 H 0.517412 0.757018 1.202194 0.144 Uiso 1 1 calc R U . . .
C28_13 C 0.6808(5) 0.6433(4) 1.2158(5) 0.090(4) Uani 1 1 d D U . . .
H28A_13 H 0.685826 0.643398 1.186498 0.109 Uiso 1 1 calc R U . . .
H28B_13 H 0.709603 0.635565 1.229439 0.109 Uiso 1 1 calc R U . . .
C31_13 C 0.6668(8) 0.5560(7) 1.1589(4) 0.160(10) Uani 1 1 d D U . . .
H31A_13 H 0.665950 0.525506 1.150878 0.240 Uiso 1 1 calc R U . . .
H31B_13 H 0.647654 0.573101 1.140687 0.240 Uiso 1 1 calc R U . . .
H31C_13 H 0.698010 0.566683 1.157795 0.240 Uiso 1 1 calc R U . . .
C32_13 C 0.5847(5) 0.5430(7) 1.2136(7) 0.152(8) Uani 1 1 d D U . . .
H32A_13 H 0.582739 0.512509 1.205439 0.228 Uiso 1 1 calc R U . . .
H32B_13 H 0.573465 0.546048 1.241040 0.228 Uiso 1 1 calc R U . . .
H32C_13 H 0.566197 0.560713 1.195363 0.228 Uiso 1 1 calc R U . . .
C33_13 C 0.6813(7) 0.5306(6) 1.2482(5) 0.169(8) Uani 1 1 d D U . . .
C34_13 C 0.7303(6) 0.5470(8) 1.2468(8) 0.212(15) Uani 1 1 d D U . . .
H34A_13 H 0.741779 0.543911 1.219464 0.318 Uiso 1 1 calc R U . . .
H34B_13 H 0.731233 0.577619 1.254636 0.318 Uiso 1 1 calc R U . . .
H34C_13 H 0.749116 0.530009 1.265337 0.318 Uiso 1 1 calc R U . . .
C35_13 C 0.6636(10) 0.5357(7) 1.2912(5) 0.218(17) Uani 1 1 d D U . . .
H35A_13 H 0.632357 0.525307 1.292435 0.327 Uiso 1 1 calc R U . . .
H35B_13 H 0.682618 0.518710 1.309708 0.327 Uiso 1 1 calc R U . . .
H35C_13 H 0.664736 0.566319 1.299007 0.327 Uiso 1 1 calc R U . . .
C36_13 C 0.6802(9) 0.4821(5) 1.2367(8) 0.28(2) Uani 1 1 d D U . . .
H36A_13 H 0.648980 0.471429 1.237600 0.417 Uiso 1 1 calc R U . . .
H36B_13 H 0.691989 0.478407 1.209564 0.417 Uiso 1 1 calc R U . . .
H36C_13 H 0.698959 0.465554 1.255741 0.417 Uiso 1 1 calc R U . . .
Si30_14 Si 0.99138(15) 0.53687(15) 1.08422(12) 0.0793(10) Uani 1 1 d D U . . .
O1_14 O 0.8472(2) 0.6420(3) 0.9782(2) 0.0594(19) Uani 1 1 d D U . . .
O19_14 O 1.0440(3) 0.6363(3) 1.0657(2) 0.068(2) Uani 1 1 d D U . . .
O23_14 O 1.0781(2) 0.7294(3) 1.0718(2) 0.066(2) Uani 1 1 d D U . . .
O25_14 O 1.0612(3) 0.7122(3) 1.1360(2) 0.072(2) Uani 1 1 d D U . . .
O29_14 O 1.0016(3) 0.5731(2) 1.1200(3) 0.083(3) Uani 1 1 d D U . . .
N3_14 N 0.8620(3) 0.6775(4) 1.0375(2) 0.059(2) Uani 1 1 d D U . . .
H3_14 H 0.832745 0.679700 1.041757 0.071 Uiso 1 1 calc R U . . .
N5_14 N 0.9359(3) 0.6919(4) 1.0631(3) 0.062(2) Uani 1 1 d D U . . .
N8_14 N 0.9496(3) 0.6408(3) 0.9672(2) 0.058(2) Uani 1 1 d D U . . .
N10_14 N 0.9939(2) 0.6661(3) 1.0174(2) 0.059(2) Uani 1 1 d D U . . .
N11_14 N 0.8731(3) 0.7118(4) 1.0989(3) 0.063(2) Uani 1 1 d D U . . .
H11A_14 H 0.891266 0.721657 1.117893 0.075 Uiso 1 1 calc R U . . .
H11B_14 H 0.843590 0.713670 1.101640 0.075 Uiso 1 1 calc R U . . .
C2_14 C 0.8758(3) 0.6577(4) 1.0025(3) 0.057(2) Uani 1 1 d D U . . .
C4_14 C 0.8906(3) 0.6938(5) 1.0654(3) 0.066(3) Uani 1 1 d D U . . .
C6_14 C 0.9495(3) 0.6742(4) 1.0284(3) 0.061(3) Uani 1 1 d D U . . .
C7_14 C 0.9232(2) 0.6579(4) 0.9973(3) 0.055(2) Uani 1 1 d D U . . .
C9_14 C 0.9914(3) 0.6456(4) 0.9798(3) 0.064(3) Uani 1 1 d D U . . .
C12_14 C 1.0307(3) 0.6327(4) 0.9554(3) 0.062(3) Uani 1 1 d D U . . .
C13_14 C 1.0278(3) 0.6363(4) 0.9149(3) 0.064(3) Uani 1 1 d D U . . .
H13_14 H 1.002514 0.650793 0.903166 0.076 Uiso 1 1 calc R U . . .
C14_14 C 1.0609(4) 0.6194(4) 0.8903(3) 0.076(3) Uani 1 1 d D U . . .
H14_14 H 1.058893 0.622932 0.861996 0.091 Uiso 1 1 calc R U . . .
C15_14 C 1.0969(4) 0.5972(5) 0.9076(4) 0.077(3) Uani 1 1 d D U . . .
H15_14 H 1.119425 0.584956 0.890975 0.092 Uiso 1 1 calc R U . . .
C16_14 C 1.1003(4) 0.5928(5) 0.9489(4) 0.080(3) Uani 1 1 d D U . . .
H16_14 H 1.125640 0.578377 0.960617 0.096 Uiso 1 1 calc R U . . .
C17_14 C 1.0664(4) 0.6095(5) 0.9731(3) 0.076(3) Uani 1 1 d D U . . .
H17_14 H 1.067466 0.605283 1.001318 0.091 Uiso 1 1 calc R U . . .
C18_14 C 1.0344(3) 0.6726(3) 1.0414(3) 0.063(3) Uani 1 1 d D U . . .
H18_14 H 1.060320 0.676654 1.022715 0.075 Uiso 1 1 calc R U . . .
C20_14 C 1.0324(4) 0.6440(3) 1.1074(3) 0.065(3) Uani 1 1 d D U . . .
H20_14 H 1.058830 0.635054 1.124461 0.078 Uiso 1 1 calc R U . . .
C21_14 C 1.0263(4) 0.6931(3) 1.1120(3) 0.064(3) Uani 1 1 d D U . . .
H21_14 H 0.995615 0.700395 1.122493 0.076 Uiso 1 1 calc R U . . .
C22_14 C 1.0332(3) 0.7121(3) 1.0698(3) 0.061(2) Uani 1 1 d D U . . .
H22_14 H 1.009875 0.734100 1.062057 0.073 Uiso 1 1 calc R U . . .
C24_14 C 1.0850(3) 0.7433(3) 1.1126(3) 0.062(3) Uani 1 1 d D U . . .
C26_14 C 1.1352(3) 0.7408(6) 1.1225(4) 0.084(4) Uani 1 1 d D U . . .
H26A_14 H 1.151567 0.762146 1.106497 0.126 Uiso 1 1 calc R U . . .
H26B_14 H 1.139959 0.746946 1.151128 0.126 Uiso 1 1 calc R U . . .
H26C_14 H 1.146372 0.711671 1.116453 0.126 Uiso 1 1 calc R U . . .
C27_14 C 1.0650(5) 0.7876(4) 1.1177(5) 0.080(3) Uani 1 1 d D U . . .
H27A_14 H 1.081695 0.808528 1.101424 0.120 Uiso 1 1 calc R U . . .
H27B_14 H 1.033170 0.787231 1.109031 0.120 Uiso 1 1 calc R U . . .
H27C_14 H 1.066892 0.796104 1.146017 0.120 Uiso 1 1 calc R U . . .
C28_14 C 0.9922(4) 0.6177(3) 1.1201(4) 0.071(3) Uani 1 1 d D U . . .
H28A_14 H 0.983274 0.626593 1.147467 0.086 Uiso 1 1 calc R U . . .
H28B_14 H 0.966463 0.623651 1.101716 0.086 Uiso 1 1 calc R U . . .
C31_14 C 1.0455(4) 0.5223(5) 1.0589(4) 0.103(5) Uani 1 1 d D U . . .
H31A_14 H 1.039409 0.500861 1.037817 0.155 Uiso 1 1 calc R U . . .
H31B_14 H 1.058809 0.548294 1.046989 0.155 Uiso 1 1 calc R U . . .
H31C_14 H 1.066718 0.509996 1.078673 0.155 Uiso 1 1 calc R U . . .
C32_14 C 0.9495(4) 0.5593(4) 1.0466(3) 0.079(3) Uani 1 1 d D U . . .
H32A_14 H 0.943744 0.537725 1.025609 0.118 Uiso 1 1 calc R U . . .
H32B_14 H 0.921175 0.566289 1.060115 0.118 Uiso 1 1 calc R U . . .
H32C_14 H 0.961947 0.585652 1.034486 0.118 Uiso 1 1 calc R U . . .
C33_14 C 0.9668(4) 0.4887(4) 1.1109(4) 0.090(4) Uani 1 1 d D U . . .
C34_14 C 1.0009(6) 0.4703(3) 1.1421(4) 0.123(7) Uani 1 1 d D U . . .
H34A_14 H 1.029224 0.462765 1.128660 0.184 Uiso 1 1 calc R U . . .
H34B_14 H 1.007014 0.492161 1.162755 0.184 Uiso 1 1 calc R U . . .
H34C_14 H 0.988186 0.444321 1.154529 0.184 Uiso 1 1 calc R U . . .
C35_14 C 0.9225(4) 0.5005(5) 1.1317(4) 0.110(6) Uani 1 1 d D U . . .
H35A_14 H 0.928326 0.523262 1.151620 0.165 Uiso 1 1 calc R U . . .
H35B_14 H 0.900539 0.510910 1.111757 0.165 Uiso 1 1 calc R U . . .
H35C_14 H 0.910406 0.474796 1.145184 0.165 Uiso 1 1 calc R U . . .
C36_14 C 0.9565(5) 0.4528(3) 1.0799(4) 0.104(5) Uani 1 1 d D U . . .
H36A_14 H 0.984431 0.444746 1.066157 0.156 Uiso 1 1 calc R U . . .
H36B_14 H 0.944199 0.427393 1.093604 0.156 Uiso 1 1 calc R U . . .
H36C_14 H 0.934332 0.463507 1.060177 0.156 Uiso 1 1 calc R U . . .
Si30_15 Si 0.87442(13) 0.41332(14) 0.95696(12) 0.0716(9) Uani 1 1 d D U . . .
O1_15 O 0.7779(2) 0.5767(3) 0.9320(2) 0.0599(17) Uani 1 1 d D U . . .
O19_15 O 0.8715(2) 0.4220(3) 0.8315(3) 0.0650(19) Uani 1 1 d D U . . .
O23_15 O 0.9106(3) 0.4649(4) 0.7540(2) 0.081(3) Uani 1 1 d D U . . .
O25_15 O 0.9684(3) 0.4369(4) 0.7898(3) 0.085(3) Uani 1 1 d D U . . .
O29_15 O 0.9007(3) 0.4075(3) 0.9135(2) 0.074(2) Uani 1 1 d D U . . .
N3_15 N 0.8530(2) 0.5788(3) 0.9142(3) 0.056(2) Uani 1 1 d D U . . .
H3_15 H 0.857932 0.599185 0.932174 0.067 Uiso 1 1 calc R U . . .
N5_15 N 0.8863(3) 0.5339(3) 0.8645(3) 0.055(2) Uani 1 1 d D U . . .
N8_15 N 0.7677(3) 0.5103(3) 0.8645(3) 0.060(2) Uani 1 1 d D U . . .
N10_15 N 0.8302(2) 0.4874(3) 0.8327(3) 0.060(2) Uani 1 1 d D U . . .
N11_15 N 0.9296(3) 0.5818(3) 0.9008(3) 0.056(2) Uani 1 1 d D U . . .
H11A_15 H 0.953427 0.572900 0.887490 0.067 Uiso 1 1 calc R U . . .
H11B_15 H 0.932567 0.602031 0.919257 0.067 Uiso 1 1 calc R U . . .
C2_15 C 0.8094(3) 0.5634(4) 0.9098(3) 0.058(3) Uani 1 1 d D U . . .
C4_15 C 0.8885(3) 0.5645(4) 0.8929(3) 0.060(3) Uani 1 1 d D U . . .
C6_15 C 0.8432(3) 0.5200(4) 0.8585(3) 0.057(2) Uani 1 1 d D U . . .
C7_15 C 0.8049(3) 0.5327(3) 0.8787(3) 0.054(2) Uani 1 1 d D U . . .
C9_15 C 0.7838(3) 0.4825(3) 0.8385(3) 0.058(2) Uani 1 1 d D U . . .
C12_15 C 0.7540(3) 0.4524(3) 0.8160(3) 0.061(3) Uani 1 1 d D U . . .
C13_15 C 0.7129(3) 0.4665(3) 0.8030(3) 0.061(3) Uani 1 1 d D U . . .
H13_15 H 0.704601 0.495955 0.806847 0.073 Uiso 1 1 calc R U . . .
C14_15 C 0.6829(4) 0.4384(4) 0.7842(4) 0.071(3) Uani 1 1 d D U . . .
H14_15 H 0.653929 0.448436 0.775638 0.086 Uiso 1 1 calc R U . . .
C15_15 C 0.6953(4) 0.3954(4) 0.7779(4) 0.078(3) Uani 1 1 d D U . . .
H15_15 H 0.675148 0.376208 0.764338 0.094 Uiso 1 1 calc R U . . .
C16_15 C 0.7370(4) 0.3807(4) 0.7914(5) 0.078(3) Uani 1 1 d D U . . .
H16_15 H 0.745564 0.351359 0.787301 0.094 Uiso 1 1 calc R U . . .
C17_15 C 0.7660(4) 0.4090(3) 0.8109(4) 0.068(3) Uani 1 1 d D U . . .
H17_15 H 0.794264 0.398934 0.820894 0.081 Uiso 1 1 calc R U . . .
C18_15 C 0.8585(3) 0.4587(3) 0.8090(3) 0.063(3) Uani 1 1 d D U . . .
H18_15 H 0.840321 0.448580 0.785346 0.075 Uiso 1 1 calc R U . . .
C20_15 C 0.9176(3) 0.4254(4) 0.8455(3) 0.065(3) Uani 1 1 d D U . . .
H20_15 H 0.932625 0.396631 0.842152 0.079 Uiso 1 1 calc R U . . .
C21_15 C 0.9412(3) 0.4584(4) 0.8179(3) 0.062(3) Uani 1 1 d D U . . .
H21_15 H 0.958799 0.480463 0.833652 0.075 Uiso 1 1 calc R U . . .
C22_15 C 0.9024(3) 0.4793(4) 0.7935(3) 0.063(3) Uani 1 1 d D U . . .
H22_15 H 0.902218 0.511589 0.795719 0.076 Uiso 1 1 calc R U . . .
C24_15 C 0.9580(4) 0.4554(4) 0.7515(3) 0.081(3) Uani 1 1 d D U . . .
C26_15 C 0.9659(6) 0.4213(6) 0.7194(5) 0.106(6) Uani 1 1 d D U . . .
H26A_15 H 0.958911 0.433555 0.692967 0.158 Uiso 1 1 calc R U . . .
H26B_15 H 0.997630 0.412080 0.720384 0.158 Uiso 1 1 calc R U . . .
H26C_15 H 0.946292 0.396297 0.724316 0.158 Uiso 1 1 calc R U . . .
C27_15 C 0.9849(5) 0.4967(4) 0.7458(5) 0.087(4) Uani 1 1 d D U . . .
H27A_15 H 0.977632 0.509229 0.719548 0.130 Uiso 1 1 calc R U . . .
H27B_15 H 0.977281 0.517416 0.766961 0.130 Uiso 1 1 calc R U . . .
H27C_15 H 1.017338 0.490035 0.747318 0.130 Uiso 1 1 calc R U . . .
C28_15 C 0.9212(4) 0.4385(4) 0.8888(3) 0.066(3) Uani 1 1 d D U . . .
H28A_15 H 0.953489 0.441580 0.896491 0.079 Uiso 1 1 calc R U . . .
H28B_15 H 0.906347 0.466951 0.892527 0.079 Uiso 1 1 calc R U . . .
C31_15 C 0.8717(4) 0.4710(3) 0.9737(5) 0.088(4) Uani 1 1 d D U . . .
H31A_15 H 0.856003 0.472680 0.999352 0.133 Uiso 1 1 calc R U . . .
H31B_15 H 0.902514 0.482401 0.976918 0.133 Uiso 1 1 calc R U . . .
H31C_15 H 0.855329 0.488162 0.953520 0.133 Uiso 1 1 calc R U . . .
C32_15 C 0.9060(3) 0.3795(5) 0.9949(4) 0.083(4) Uani 1 1 d D U . . .
H32A_15 H 0.891382 0.382137 1.021077 0.125 Uiso 1 1 calc R U . . .
H32B_15 H 0.905625 0.349113 0.986411 0.125 Uiso 1 1 calc R U . . .
H32C_15 H 0.937311 0.389656 0.997055 0.125 Uiso 1 1 calc R U . . .
C33_15 C 0.8159(3) 0.3908(4) 0.9492(3) 0.076(3) Uani 1 1 d D U . . .
C34_15 C 0.7905(3) 0.4169(5) 0.9171(4) 0.101(5) Uani 1 1 d D U . . .
H34A_15 H 0.807421 0.416004 0.891978 0.151 Uiso 1 1 calc R U . . .
H34B_15 H 0.760412 0.404334 0.912768 0.151 Uiso 1 1 calc R U . . .
H34C_15 H 0.787503 0.446994 0.925998 0.151 Uiso 1 1 calc R U . . .
C35_15 C 0.8171(4) 0.3432(4) 0.9344(4) 0.092(4) Uani 1 1 d D U . . .
H35A_15 H 0.833113 0.325262 0.954193 0.137 Uiso 1 1 calc R U . . .
H35B_15 H 0.786061 0.332461 0.930931 0.137 Uiso 1 1 calc R U . . .
H35C_15 H 0.832770 0.341770 0.908669 0.137 Uiso 1 1 calc R U . . .
C36_15 C 0.7895(3) 0.3921(5) 0.9886(4) 0.103(6) Uani 1 1 d D U . . .
H36A_15 H 0.805837 0.375378 1.009143 0.155 Uiso 1 1 calc R U . . .
H36B_15 H 0.786485 0.422216 0.997543 0.155 Uiso 1 1 calc R U . . .
H36C_15 H 0.759394 0.379556 0.984312 0.155 Uiso 1 1 calc R U . . .
Si30_16 Si 0.6118(2) 0.4247(3) 1.0540(2) 0.131(2) Uani 1 1 d D U . . .
O1_16 O 0.6978(3) 0.6067(3) 0.9909(2) 0.0646(19) Uani 1 1 d D U . . .
O19_16 O 0.5176(3) 0.4806(3) 0.9892(3) 0.075(2) Uani 1 1 d D U . . .
O23_16 O 0.4796(3) 0.5138(3) 0.8993(3) 0.077(2) Uani 1 1 d D U . . .
O25_16 O 0.4799(3) 0.4404(3) 0.9041(3) 0.082(2) Uani 1 1 d D U . . .
O29_16 O 0.5717(4) 0.4147(4) 1.0203(3) 0.102(3) Uani 1 1 d D U . . .
N3_16 N 0.6869(3) 0.5519(3) 0.9463(3) 0.061(2) Uani 1 1 d D U . . .
H3_16 H 0.715511 0.553710 0.939609 0.074 Uiso 1 1 calc R U . . .
N5_16 N 0.6176(3) 0.5139(4) 0.9357(3) 0.067(3) Uani 1 1 d D U . . .
N8_16 N 0.5971(3) 0.5962(4) 1.0090(3) 0.066(2) Uani 1 1 d D U . . .
N10_16 N 0.5582(3) 0.5438(3) 0.9775(3) 0.067(2) Uani 1 1 d D U . . .
N11_16 N 0.6817(4) 0.4968(3) 0.9000(3) 0.071(3) Uani 1 1 d D U . . .
H11A_16 H 0.710654 0.500027 0.894894 0.086 Uiso 1 1 calc R U . . .
H11B_16 H 0.665805 0.476931 0.887219 0.086 Uiso 1 1 calc DR U . . .
C2_16 C 0.6723(3) 0.5796(4) 0.9749(3) 0.061(3) Uani 1 1 d D U . . .
C4_16 C 0.6619(3) 0.5220(4) 0.9273(4) 0.068(3) Uani 1 1 d D U . . .
C6_16 C 0.6024(3) 0.5422(4) 0.9632(3) 0.061(3) Uani 1 1 d D U . . .
C7_16 C 0.6255(3) 0.5748(4) 0.9825(4) 0.071(3) Uani 1 1 d D U . . .
C9_16 C 0.5571(3) 0.5777(4) 1.0049(4) 0.076(3) Uani 1 1 d D U . . .
C12_16 C 0.5161(4) 0.5927(4) 1.0266(4) 0.080(4) Uani 1 1 d D U . . .
C13_16 C 0.5082(4) 0.6353(4) 1.0308(4) 0.087(4) Uani 1 1 d D U . . .
H13_16 H 0.529095 0.655555 1.020128 0.104 Uiso 1 1 calc R U . . .
C14_16 C 0.4698(5) 0.6506(4) 1.0503(6) 0.110(6) Uani 1 1 d D U . . .
H14_16 H 0.464109 0.680756 1.052652 0.132 Uiso 1 1 calc R U . . .
C15_16 C 0.4403(5) 0.6204(5) 1.0663(6) 0.108(6) Uani 1 1 d D U . . .
H15_16 H 0.414298 0.630088 1.080211 0.129 Uiso 1 1 calc R U . . .
C16_16 C 0.4480(5) 0.5764(5) 1.0622(6) 0.102(5) Uani 1 1 d D U . . .
H16_16 H 0.427178 0.556014 1.072758 0.122 Uiso 1 1 calc R U . . .
C17_16 C 0.4867(4) 0.5621(4) 1.0423(5) 0.093(5) Uani 1 1 d D U . . .
H17_16 H 0.492811 0.532048 1.039553 0.111 Uiso 1 1 calc R U . . .
C18_16 C 0.5198(4) 0.5180(3) 0.9645(3) 0.068(3) Uani 1 1 d D U . . .
H18_16 H 0.491732 0.535374 0.968775 0.082 Uiso 1 1 calc R U . . .
C20_16 C 0.5258(4) 0.4424(3) 0.9667(3) 0.075(3) Uani 1 1 d D U . . .
H20_16 H 0.501965 0.420694 0.973403 0.090 Uiso 1 1 calc R U . . .
C21_16 C 0.5212(4) 0.4536(3) 0.9219(3) 0.072(3) Uani 1 1 d D U . . .
H21_16 H 0.547432 0.441875 0.906547 0.086 Uiso 1 1 calc R U . . .
C22_16 C 0.5204(4) 0.5037(3) 0.9202(3) 0.069(3) Uani 1 1 d D U . . .
H22_16 H 0.547424 0.515426 0.906032 0.082 Uiso 1 1 calc R U . . .
C24_16 C 0.4503(3) 0.4770(4) 0.9027(4) 0.081(3) Uani 1 1 d D U . . .
C26_16 C 0.4227(5) 0.4795(5) 0.9408(4) 0.083(4) Uani 1 1 d D U . . .
H26A_16 H 0.402537 0.504730 0.939413 0.124 Uiso 1 1 calc R U . . .
H26B_16 H 0.404583 0.453094 0.943490 0.124 Uiso 1 1 calc R U . . .
H26C_16 H 0.443066 0.482380 0.964005 0.124 Uiso 1 1 calc R U . . .
C27_16 C 0.4217(5) 0.4757(6) 0.8650(4) 0.087(4) Uani 1 1 d D U . . .
H27A_16 H 0.401508 0.500838 0.864250 0.131 Uiso 1 1 calc R U . . .
H27B_16 H 0.441419 0.476263 0.841496 0.131 Uiso 1 1 calc R U . . .
H27C_16 H 0.403678 0.449022 0.864573 0.131 Uiso 1 1 calc R U . . .
C28_16 C 0.5716(4) 0.4236(6) 0.9786(4) 0.091(4) Uani 1 1 d D U . . .
H28A_16 H 0.577171 0.396566 0.963399 0.109 Uiso 1 1 calc R U . . .
H28B_16 H 0.595900 0.444466 0.972309 0.109 Uiso 1 1 calc R U . . .
C31_16 C 0.6384(9) 0.4792(7) 1.0435(6) 0.223(17) Uani 1 1 d D U . . .
H31A_16 H 0.662143 0.485033 1.063550 0.334 Uiso 1 1 calc R U . . .
H31B_16 H 0.651732 0.478871 1.016673 0.334 Uiso 1 1 calc R U . . .
H31C_16 H 0.615281 0.501844 1.044756 0.334 Uiso 1 1 calc R U . . .
C32_16 C 0.6552(7) 0.3804(8) 1.0521(6) 0.186(13) Uani 1 1 d D U . . .
H32A_16 H 0.679053 0.386150 1.072009 0.279 Uiso 1 1 calc R U . . .
H32B_16 H 0.640749 0.352597 1.057976 0.279 Uiso 1 1 calc R U . . .
H32C_16 H 0.668344 0.379450 1.025245 0.279 Uiso 1 1 calc R U . . .
C33_16 C 0.5825(6) 0.4257(7) 1.1037(4) 0.154(7) Uani 1 1 d D U . . .
C34_16 C 0.5461(8) 0.4615(9) 1.1048(5) 0.25(2) Uani 1 1 d D U . . .
H34A_16 H 0.560073 0.489641 1.099332 0.379 Uiso 1 1 calc R U . . .
H34B_16 H 0.522766 0.455482 1.084454 0.379 Uiso 1 1 calc R U . . .
H34C_16 H 0.532233 0.462124 1.131424 0.379 Uiso 1 1 calc R U . . .
C35_16 C 0.5601(8) 0.3816(8) 1.1125(4) 0.175(12) Uani 1 1 d D U . . .
H35A_16 H 0.583027 0.358696 1.111815 0.263 Uiso 1 1 calc R U . . .
H35B_16 H 0.546216 0.382365 1.139027 0.263 Uiso 1 1 calc R U . . .
H35C_16 H 0.536749 0.375723 1.092057 0.263 Uiso 1 1 calc R U . . .
C36_16 C 0.6181(9) 0.4343(9) 1.1371(4) 0.236(18) Uani 1 1 d D U . . .
H36A_16 H 0.632895 0.462163 1.132304 0.354 Uiso 1 1 calc R U . . .
H36B_16 H 0.603173 0.434916 1.163236 0.354 Uiso 1 1 calc R U . . .
H36C_16 H 0.640788 0.411103 1.137010 0.354 Uiso 1 1 calc R U . . .
O41_31 O 0.6457(3) 0.5388(4) 0.7373(3) 0.086(3) Uani 1 1 d D U . . .
C42_31 C 0.6114(4) 0.5437(3) 0.7159(4) 0.073(3) Uani 1 1 d D U . . .
C43_31 C 0.5893(3) 0.5076(3) 0.6954(4) 0.067(3) Uani 1 1 d D U . . .
C44_31 C 0.5492(4) 0.5105(4) 0.6748(4) 0.074(3) Uani 1 1 d D U . . .
H44_31 H 0.534571 0.485112 0.665027 0.089 Uiso 1 1 calc R U . . .
C45_31 C 0.5305(4) 0.5506(4) 0.6685(5) 0.084(4) Uani 1 1 d D U . . .
C46_31 C 0.5493(5) 0.5879(4) 0.6852(6) 0.098(5) Uani 1 1 d D U . . .
H46_31 H 0.535680 0.615377 0.681024 0.118 Uiso 1 1 calc R U . . .
C47_31 C 0.5880(6) 0.5838(4) 0.7078(6) 0.101(5) Uani 1 1 d D U . . .
N48_31 N 0.6087(6) 0.6247(4) 0.7197(6) 0.134(7) Uani 1 1 d D U . . .
O49_31 O 0.6425(9) 0.6248(6) 0.7407(9) 0.225(15) Uani 1 1 d D U . . .
O50_31 O 0.5901(12) 0.6581(6) 0.7076(14) 0.31(2) Uani 1 1 d D U . . .
N51_31 N 0.6092(4) 0.4648(4) 0.6993(3) 0.083(3) Uani 1 1 d D U . . .
O52_31 O 0.6503(4) 0.4617(5) 0.6940(4) 0.117(5) Uani 1 1 d D U . . .
O53_31 O 0.5851(5) 0.4337(4) 0.7066(5) 0.112(4) Uani 1 1 d D U . . .
N54_31 N 0.4895(4) 0.5533(4) 0.6452(4) 0.092(4) Uani 1 1 d D U . . .
O55_31 O 0.4725(4) 0.5200(4) 0.6314(4) 0.109(4) Uani 1 1 d D U . . .
O56_31 O 0.4727(6) 0.5894(5) 0.6403(6) 0.151(7) Uani 1 1 d D U . . .
O41_32 O 0.6384(4) 0.1091(5) 0.7826(4) 0.118(5) Uani 1 1 d D U . . .
C42_32 C 0.6018(5) 0.1132(4) 0.8010(6) 0.099(5) Uani 1 1 d D U . . .
C43_32 C 0.5800(5) 0.0773(4) 0.8216(6) 0.101(5) Uani 1 1 d D U . . .
C44_32 C 0.5382(5) 0.0799(5) 0.8384(6) 0.097(5) Uani 1 1 d D U . . .
H44_32 H 0.524458 0.055017 0.849746 0.117 Uiso 1 1 calc R U . . .
C45_32 C 0.5164(4) 0.1195(4) 0.8385(5) 0.088(4) Uani 1 1 d D U . . .
C46_32 C 0.5337(4) 0.1560(5) 0.8203(5) 0.085(4) Uani 1 1 d D U . . .
H46_32 H 0.518365 0.183040 0.821289 0.102 Uiso 1 1 calc R U . . .
C47_32 C 0.5741(4) 0.1517(4) 0.8009(5) 0.089(4) Uani 1 1 d D U . . .
N48_32 N 0.5893(4) 0.1909(3) 0.7809(3) 0.085(3) Uani 1 1 d D U . . .
O49_32 O 0.6193(4) 0.1862(4) 0.7560(3) 0.096(3) Uani 1 1 d D U . . .
O50_32 O 0.5714(4) 0.2258(4) 0.7902(4) 0.100(3) Uani 1 1 d D U . . .
N51_32 N 0.6046(6) 0.0370(5) 0.8250(6) 0.129(6) Uani 1 1 d D U . . .
O52_32 O 0.6413(9) 0.0352(9) 0.8083(15) 0.31(2) Uani 1 1 d D U . . .
O53_32 O 0.5891(11) 0.0060(7) 0.8426(10) 0.27(2) Uani 1 1 d D U . . .
N54_32 N 0.4741(4) 0.1229(4) 0.8594(4) 0.092(4) Uani 1 1 d D U . . .
O55_32 O 0.4586(4) 0.0892(4) 0.8738(5) 0.115(5) Uani 1 1 d D U . . .
O56_32 O 0.4547(4) 0.1585(4) 0.8613(4) 0.099(3) Uani 1 1 d D U . . .
O41_33 O 1.0056(3) 0.5294(3) 0.8718(3) 0.065(2) Uani 1 1 d D U . . .
C42_33 C 1.0354(3) 0.5044(4) 0.8850(3) 0.064(3) Uani 1 1 d D U . . .
C43_33 C 1.0731(4) 0.4888(4) 0.8612(3) 0.065(3) Uani 1 1 d D U . . .
C44_33 C 1.1045(4) 0.4592(4) 0.8748(3) 0.073(3) Uani 1 1 d D U . . .
H44_33 H 1.128062 0.449633 0.857826 0.088 Uiso 1 1 calc R U . . .
C45_33 C 1.1012(4) 0.4436(4) 0.9134(3) 0.074(3) Uani 1 1 d D U . . .
C46_33 C 1.0684(4) 0.4584(4) 0.9404(4) 0.069(3) Uani 1 1 d D U . . .
H46_33 H 1.067180 0.448107 0.967198 0.083 Uiso 1 1 calc R U . . .
C47_33 C 1.0384(3) 0.4883(3) 0.9258(3) 0.059(2) Uani 1 1 d D U . . .
N48_33 N 1.0028(3) 0.5007(3) 0.9541(3) 0.069(3) Uani 1 1 d D U . . .
O49_33 O 0.9892(4) 0.5383(3) 0.9533(3) 0.081(3) Uani 1 1 d D U . . .
O50_33 O 0.9899(4) 0.4723(4) 0.9775(3) 0.091(3) Uani 1 1 d D U . . .
N51_33 N 1.0785(4) 0.5048(3) 0.8205(3) 0.077(3) Uani 1 1 d D U . . .
O52_33 O 1.0688(4) 0.5428(3) 0.8127(3) 0.089(3) Uani 1 1 d D U . . .
O53_33 O 1.0937(5) 0.4801(4) 0.7952(3) 0.102(4) Uani 1 1 d D U . . .
N54_33 N 1.1325(4) 0.4111(4) 0.9275(4) 0.084(3) Uani 1 1 d D U . . .
O55_33 O 1.1594(3) 0.3953(3) 0.9035(4) 0.092(3) Uani 1 1 d D U . . .
O56_33 O 1.1325(4) 0.4012(4) 0.9632(4) 0.103(4) Uani 1 1 d D U . . .
O41_34 O 1.1341(4) 0.3473(5) 0.5877(4) 0.107(4) Uani 1 1 d D U . . .
C42_34 C 1.0984(6) 0.3268(8) 0.5839(4) 0.120(6) Uani 1 1 d D U . . .
C43_34 C 1.0761(6) 0.3157(9) 0.5464(4) 0.127(6) Uani 1 1 d D U . . .
C44_34 C 1.0348(5) 0.2955(6) 0.5450(4) 0.103(5) Uani 1 1 d D U . . .
H44_34 H 1.019972 0.291671 0.519823 0.124 Uiso 1 1 calc R U . . .
C45_34 C 1.0146(5) 0.2808(7) 0.5792(4) 0.106(5) Uani 1 1 d D U . . .
C46_34 C 1.0352(5) 0.2861(7) 0.6171(4) 0.104(5) Uani 1 1 d D U . . .
H46_34 H 1.021114 0.276488 0.641048 0.125 Uiso 1 1 calc R U . . .
C47_34 C 1.0762(4) 0.3056(6) 0.6176(4) 0.100(5) Uani 1 1 d D U . . .
N48_34 N 1.0978(4) 0.3121(6) 0.6567(4) 0.112(5) Uani 1 1 d D U . . .
O49_34 O 1.1388(4) 0.3061(6) 0.6590(5) 0.138(6) Uani 1 1 d D U . . .
O50_34 O 1.0746(6) 0.3201(7) 0.6863(5) 0.149(7) Uani 1 1 d D U . . .
N51_34 N 1.0966(5) 0.3302(7) 0.5095(5) 0.147(7) Uani 1 1 d D U . . .
O52_34 O 1.1379(5) 0.3266(10) 0.5060(5) 0.168(9) Uani 1 1 d D U . . .
O53_34 O 1.0740(7) 0.3457(9) 0.4816(5) 0.177(9) Uani 1 1 d D U . . .
N54_34 N 0.9721(4) 0.2582(5) 0.5769(4) 0.110(4) Uani 1 1 d D U . . .
O55_34 O 0.9546(6) 0.2560(6) 0.5430(4) 0.132(5) Uani 1 1 d D U . . .
O56_34 O 0.9589(4) 0.2431(4) 0.6097(4) 0.100(3) Uani 1 1 d D U . . .
C61_35 C 1.2207(16) 0.5735(13) 0.8081(13) 0.29(3) Uani 1 1 d D U . . .
H61A_35 H 1.204705 0.569341 0.782477 0.434 Uiso 1 1 calc R U . . .
H61B_35 H 1.217814 0.603710 0.816631 0.434 Uiso 1 1 calc R U . . .
H61C_35 H 1.252781 0.566337 0.804858 0.434 Uiso 1 1 calc R U . . .
C62_35 C 1.2004(10) 0.5441(7) 0.8394(10) 0.207(15) Uani 1 1 d D U . . .
H62A_35 H 1.202720 0.513877 0.829820 0.248 Uiso 1 1 calc DR U . . .
H62B_35 H 1.167863 0.551132 0.841556 0.248 Uiso 1 1 calc R U . . .
C63_35 C 1.2215(10) 0.5465(11) 0.8813(10) 0.220(15) Uani 1 1 d D U . . .
H63A_35 H 1.253917 0.538567 0.879804 0.264 Uiso 1 1 calc R U . . .
H63B_35 H 1.219648 0.576650 0.891271 0.264 Uiso 1 1 calc R U . . .
C64_35 C 1.1982(10) 0.5165(9) 0.9108(10) 0.203(14) Uani 1 1 d D U . . .
H64A_35 H 1.166088 0.525278 0.912912 0.244 Uiso 1 1 calc R U . . .
H64B_35 H 1.198813 0.486628 0.899987 0.244 Uiso 1 1 calc R U . . .
C65_35 C 1.2192(11) 0.5162(12) 0.9527(10) 0.231(17) Uani 1 1 d D U . . .
H65A_35 H 1.217754 0.545833 0.963892 0.277 Uiso 1 1 calc R U . . .
H65B_35 H 1.251525 0.508169 0.950569 0.277 Uiso 1 1 calc R U . . .
C66_35 C 1.1965(13) 0.4851(15) 0.9817(12) 0.25(2) Uani 1 1 d D U . . .
H66A_35 H 1.211781 0.486693 1.007907 0.369 Uiso 1 1 calc R U . . .
H66B_35 H 1.164641 0.493229 0.984614 0.369 Uiso 1 1 calc R U . . .
H66C_35 H 1.198459 0.455513 0.971272 0.369 Uiso 1 1 calc R U . . .
C61_36 C 0.7609(15) 0.0931(15) 0.3398(16) 0.27(3) Uani 0.75 1 d D U P . .
H61A_36 H 0.743334 0.080395 0.317658 0.404 Uiso 0.75 1 calc R U P . .
H61B_36 H 0.783069 0.113536 0.329107 0.404 Uiso 0.75 1 calc R U P . .
H61C_36 H 0.776669 0.070053 0.354589 0.404 Uiso 0.75 1 calc R U P . .
C62_36 C 0.7293(16) 0.1168(13) 0.3679(16) 0.27(3) Uani 0.75 1 d D U P . .
H62A_36 H 0.706541 0.095958 0.377819 0.319 Uiso 0.75 1 calc R U P . .
H62B_36 H 0.712928 0.139354 0.352389 0.319 Uiso 0.75 1 calc R U P . .
C63_36 C 0.7523(17) 0.1381(15) 0.4038(14) 0.28(3) Uani 0.75 1 d D U P . .
H63A_36 H 0.775050 0.159133 0.394077 0.336 Uiso 0.75 1 calc R U P . .
H63B_36 H 0.768576 0.115703 0.419568 0.336 Uiso 0.75 1 calc R U P . .
C64_36 C 0.7194(18) 0.1617(15) 0.4312(15) 0.28(3) Uani 0.75 1 d D U P . .
H64A_36 H 0.704482 0.185159 0.415725 0.339 Uiso 0.75 1 calc R U P . .
H64B_36 H 0.695551 0.141013 0.439411 0.339 Uiso 0.75 1 calc R U P . .
C65_36 C 0.7410(19) 0.1810(18) 0.4685(14) 0.27(3) Uani 0.75 1 d D U P . .
H65A_36 H 0.767977 0.197789 0.460617 0.321 Uiso 0.75 1 calc R U P . .
H65B_36 H 0.751374 0.157088 0.486207 0.321 Uiso 0.75 1 calc R U P . .
C66_36 C 0.710(2) 0.2103(15) 0.4921(15) 0.26(3) Uani 0.75 1 d D U P . .
H66A_36 H 0.725884 0.221530 0.515710 0.394 Uiso 0.75 1 calc R U P . .
H66B_36 H 0.699885 0.234456 0.475074 0.394 Uiso 0.75 1 calc R U P . .
H66C_36 H 0.683261 0.193705 0.500696 0.394 Uiso 0.75 1 calc R U P . .
C61_38 C 0.7719(9) 0.5226(9) 1.0336(8) 0.156(10) Uani 1 1 d D U . . .
H61A_38 H 0.778787 0.520154 1.004970 0.234 Uiso 1 1 calc R U . . .
H61B_38 H 0.778007 0.494787 1.046839 0.234 Uiso 1 1 calc R U . . .
H61C_38 H 0.739998 0.530208 1.036783 0.234 Uiso 1 1 calc R U . . .
C62_38 C 0.8016(11) 0.5577(10) 1.0526(7) 0.188(12) Uani 1 1 d D U . . .
H62A_38 H 0.833788 0.550109 1.048582 0.226 Uiso 1 1 calc R U . . .
H62B_38 H 0.795816 0.585495 1.038535 0.226 Uiso 1 1 calc R U . . .
C63_38 C 0.7936(8) 0.5641(7) 1.0970(6) 0.152(8) Uani 1 1 d D U . . .
H63A_38 H 0.800371 0.536327 1.110755 0.183 Uiso 1 1 calc R U . . .
H63B_38 H 0.761003 0.570047 1.100700 0.183 Uiso 1 1 calc R U . . .
C64_38 C 0.8202(10) 0.5996(8) 1.1181(7) 0.162(9) Uani 1 1 d D U . . .
H64A_38 H 0.852845 0.592696 1.115964 0.195 Uiso 1 1 calc R U . . .
H64B_38 H 0.814893 0.627074 1.103539 0.195 Uiso 1 1 calc R U . . .
C65_38 C 0.8097(14) 0.6068(11) 1.1618(7) 0.208(14) Uani 1 1 d D U . . .
H65A_38 H 0.809432 0.578249 1.175331 0.249 Uiso 1 1 calc R U . . .
H65B_38 H 0.778762 0.618899 1.163467 0.249 Uiso 1 1 calc R U . . .
C66_38 C 0.8416(18) 0.6365(13) 1.1850(10) 0.26(2) Uani 1 1 d D U . . .
H66A_38 H 0.831529 0.638779 1.212847 0.389 Uiso 1 1 calc R U . . .
H66B_38 H 0.872284 0.624484 1.184526 0.389 Uiso 1 1 calc R U . . .
H66C_38 H 0.841511 0.665271 1.172622 0.389 Uiso 1 1 calc R U . . .
C61_39 C 0.5390(5) 0.3595(6) 0.7770(5) 0.094(5) Uani 1 1 d D U . . .
H61A_39 H 0.528087 0.337914 0.757696 0.141 Uiso 1 1 calc R U . . .
H61B_39 H 0.513425 0.370859 0.792286 0.141 Uiso 1 1 calc R U . . .
H61C_39 H 0.553688 0.383319 0.762709 0.141 Uiso 1 1 calc R U . . .
C62_39 C 0.5730(6) 0.3385(5) 0.8057(5) 0.096(4) Uani 1 1 d D U . . .
H62A_39 H 0.558210 0.314138 0.819848 0.115 Uiso 1 1 calc R U . . .
H62B_39 H 0.598505 0.326609 0.790248 0.115 Uiso 1 1 calc R U . . .
C63_39 C 0.5910(4) 0.3708(5) 0.8365(4) 0.081(3) Uani 1 1 d D U . . .
H63A_39 H 0.605427 0.394994 0.821863 0.098 Uiso 1 1 calc R U . . .
H63B_39 H 0.564902 0.383050 0.851090 0.098 Uiso 1 1 calc R U . . .
C64_39 C 0.6241(6) 0.3539(5) 0.8666(4) 0.100(5) Uani 1 1 d D U . . .
H64A_39 H 0.648698 0.338793 0.852283 0.120 Uiso 1 1 calc R U . . .
H64B_39 H 0.608745 0.332239 0.883648 0.120 Uiso 1 1 calc R U . . .
C65_39 C 0.6447(7) 0.3883(4) 0.8932(6) 0.113(6) Uani 1 1 d D U . . .
H65A_39 H 0.664309 0.407109 0.876787 0.135 Uiso 1 1 calc DR U . . .
H65B_39 H 0.620057 0.406657 0.903919 0.135 Uiso 1 1 calc R U . . .
C66_39 C 0.6721(7) 0.3708(10) 0.9279(6) 0.136(8) Uani 1 1 d D U . . .
H66A_39 H 0.684334 0.394925 0.943823 0.204 Uiso 1 1 calc R U . . .
H66B_39 H 0.652800 0.352794 0.944885 0.204 Uiso 1 1 calc R U . . .
H66C_39 H 0.697112 0.353247 0.917716 0.204 Uiso 1 1 calc R U . . .
C61_41 C 0.8983(10) 0.8875(15) 0.9278(15) 0.33(3) Uani 1 1 d D U . . .
H61A_41 H 0.901817 0.908465 0.949613 0.502 Uiso 1 1 calc R U . . .
H61B_41 H 0.918696 0.862892 0.932427 0.502 Uiso 1 1 calc R U . . .
H61C_41 H 0.905708 0.901343 0.902211 0.502 Uiso 1 1 calc R U . . .
C62_41 C 0.8497(10) 0.8714(15) 0.9262(16) 0.34(3) Uani 1 1 d D U . . .
H62A_41 H 0.829283 0.896501 0.922131 0.407 Uiso 1 1 calc R U . . .
H62B_41 H 0.842263 0.858069 0.952332 0.407 Uiso 1 1 calc R U . . .
C63_41 C 0.8411(14) 0.8385(16) 0.8929(15) 0.40(3) Uani 1 1 d D U . . .
H63A_41 H 0.848757 0.851856 0.866879 0.476 Uiso 1 1 calc R U . . .
H63B_41 H 0.861583 0.813436 0.897100 0.476 Uiso 1 1 calc R U . . .
C64_41 C 0.7928(15) 0.8223(16) 0.8909(16) 0.38(3) Uani 1 1 d D U . . .
H64A_41 H 0.772562 0.847243 0.885818 0.456 Uiso 1 1 calc R U . . .
H64B_41 H 0.784902 0.809998 0.917369 0.456 Uiso 1 1 calc R U . . .
C65_41 C 0.7838(17) 0.788(2) 0.8589(19) 0.41(3) Uani 1 1 d D U . . .
H65A_41 H 0.803630 0.762776 0.863989 0.494 Uiso 1 1 calc R U . . .
H65B_41 H 0.791570 0.800106 0.832300 0.494 Uiso 1 1 calc R U . . .
C66_41 C 0.7347(15) 0.7732(17) 0.858(2) 0.40(4) Uani 1 1 d D U . . .
H66A_41 H 0.730449 0.751309 0.837123 0.603 Uiso 1 1 calc R U . . .
H66B_41 H 0.726971 0.760734 0.884209 0.603 Uiso 1 1 calc R U . . .
H66C_41 H 0.714911 0.798063 0.852522 0.603 Uiso 1 1 calc R U . . .
C71_50 C 0.6450(14) 0.2108(8) 0.9387(9) 0.29(3) Uani 0.5 1 d D U P . .
H71A_50 H 0.664301 0.184804 0.935949 0.347 Uiso 0.5 1 calc R U P . .
H71B_50 H 0.622527 0.204737 0.959822 0.347 Uiso 0.5 1 calc R U P . .
Cl72_50 Cl 0.6164(5) 0.2200(4) 0.8933(6) 0.172(7) Uani 0.5 1 d D U P . .
Cl73_50 Cl 0.6788(12) 0.2545(14) 0.9541(9) 0.35(2) Uani 0.5 1 d D U P . .
C71_51 C 0.7005(14) 0.0647(9) 0.9036(6) 0.193(14) Uani 1 1 d D U . . .
H71A_51 H 0.683909 0.042468 0.887842 0.231 Uiso 1 1 calc R U . . .
H71B_51 H 0.732130 0.064862 0.894144 0.231 Uiso 1 1 calc R U . . .
Cl72_51 Cl 0.7007(5) 0.0488(5) 0.9541(3) 0.213(5) Uani 1 1 d D U . . .
Cl73_51 Cl 0.6764(3) 0.1153(3) 0.8932(3) 0.176(3) Uani 1 1 d D U . . .
C71_52 C 1.0852(7) 0.5357(6) 0.7089(6) 0.151(8) Uani 1 1 d D U . . .
H71A_52 H 1.058399 0.550000 0.720702 0.181 Uiso 1 1 calc R U . . .
H71B_52 H 1.099779 0.518026 0.730186 0.181 Uiso 1 1 calc R U . . .
Cl72_52 Cl 1.1228(4) 0.5750(5) 0.6931(4) 0.211(5) Uani 1 1 d D U . . .
Cl73_52 Cl 1.0674(2) 0.5018(3) 0.66987(18) 0.143(2) Uani 1 1 d D U . . .
C71_53 C 0.5299(8) 0.3156(8) 1.0071(7) 0.145(8) Uani 1 1 d D U . . .
H71A_53 H 0.534534 0.346271 1.014803 0.174 Uiso 1 1 calc R U . . .
H71B_53 H 0.506751 0.314697 0.985462 0.174 Uiso 1 1 calc R U . . .
Cl72_53 Cl 0.5104(4) 0.2869(3) 1.0483(3) 0.171(3) Uani 1 1 d D U . . .
Cl73_53 Cl 0.5805(3) 0.2946(5) 0.9891(4) 0.196(4) Uani 1 1 d D U . . .
C71_54 C 1.0380(12) 0.2871(5) 0.7743(6) 0.226(13) Uani 1 1 d D U . . .
H71A_54 H 1.063450 0.287372 0.755241 0.271 Uiso 1 1 calc R U . . .
H71B_54 H 1.010738 0.276993 0.759630 0.271 Uiso 1 1 calc R U . . .
Cl72_54 Cl 1.0287(3) 0.3399(5) 0.7912(2) 0.217(5) Uani 1 1 d D U . . .
Cl73_54 Cl 1.0505(4) 0.2503(4) 0.8130(2) 0.221(6) Uani 1 1 d D U . . .
C71_55 C 0.8377(16) 0.1279(14) 0.9218(18) 0.27(2) Uani 0.5 1 d D U P . .
H71A_55 H 0.833277 0.121915 0.892831 0.324 Uiso 0.5 1 calc R U P . .
H71B_55 H 0.867929 0.141121 0.925552 0.324 Uiso 0.5 1 calc R U P . .
Cl72_55 Cl 0.8354(10) 0.0790(12) 0.9485(12) 0.294(17) Uani 0.5 1 d D U P . .
Cl73_55 Cl 0.7961(10) 0.1643(10) 0.9378(10) 0.268(15) Uani 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1_16 2.696(8) . ?
Ba1 O1_15 2.705(8) . ?
Ba1 O1_14 2.711(7) . ?
Ba1 O1_11 2.713(7) . ?
Ba1 O1_9 2.719(8) . ?
Ba1 O1_10 2.721(8) . ?
Ba1 O1_12 2.729(7) . ?
Ba1 O1_13 2.766(7) . ?
Ba2 O1_8 2.686(8) . ?
Ba2 O1_7 2.713(9) . ?
Ba2 O1_1 2.716(11) . ?
Ba2 O1_3 2.717(8) . ?
Ba2 O1_4 2.752(9) . ?
Ba2 O1_6 2.756(9) . ?
Ba2 O1_2 2.770(9) . ?
Ba2 O1_5 2.773(10) . ?
Si30_1 O29_1 1.654(11) . ?
Si30_1 C33_1 1.865(12) . ?
Si30_1 C31_1 1.885(12) . ?
Si30_1 C32_1 1.896(13) . ?
O1_1 C2_1 1.268(10) . ?
O19_1 C18_1 1.401(11) . ?
O19_1 C20_1 1.431(11) . ?
O23_1 C22_1 1.412(11) . ?
O23_1 C24_1 1.447(11) . ?
O25_1 C24_1 1.418(11) . ?
O25_1 C21_1 1.420(11) . ?
O29_1 C28_1 1.434(12) . ?
N3_1 C2_1 1.363(10) . ?
N3_1 C4_1 1.364(10) . ?
N3_1 H3_1 0.8800 . ?
N5_1 C6_1 1.342(10) . ?
N5_1 C4_1 1.347(11) . ?
N8_1 C9_1 1.325(11) . ?
N8_1 C7_1 1.386(10) . ?
N10_1 C6_1 1.380(10) . ?
N10_1 C9_1 1.385(10) . ?
N10_1 C18_1 1.451(10) . ?
N11_1 C4_1 1.348(11) . ?
N11_1 H11A_1 0.8800 . ?
N11_1 H11B_1 0.8800 . ?
C2_1 C7_1 1.409(10) . ?
C6_1 C7_1 1.375(11) . ?
C9_1 C12_1 1.484(10) . ?
C12_1 C13_1 1.344(11) . ?
C12_1 C17_1 1.396(11) . ?
C13_1 C14_1 1.391(12) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.388(12) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.384(12) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.386(12) . ?
C16_1 H16_1 0.9500 . ?
C17_1 H17_1 0.9500 . ?
C18_1 C22_1 1.547(11) . ?
C18_1 H18_1 1.0000 . ?
C20_1 C28_1 1.505(12) . ?
C20_1 C21_1 1.542(12) . ?
C20_1 H20_1 1.0000 . ?
C21_1 C22_1 1.524(11) . ?
C21_1 H21_1 1.0000 . ?
C22_1 H22_1 1.0000 . ?
C24_1 C27_1 1.509(12) . ?
C24_1 C26_1 1.518(12) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 C35_1 1.535(13) . ?
C33_1 C34_1 1.536(13) . ?
C33_1 C36_1 1.540(13) . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
O1_2 C2_2 1.268(10) . ?
O19_2 C18_2 1.405(12) . ?
O19_2 C20_2 1.420(12) . ?
O23_2 C24_2 1.419(12) . ?
O23_2 C22_2 1.421(11) . ?
O25_2 C24_2 1.424(12) . ?
O25_2 C21_2 1.431(11) . ?
N3_2 C4_2 1.353(10) . ?
N3_2 C2_2 1.368(10) . ?
N3_2 H3_2 0.8800 . ?
N5_2 C6_2 1.348(10) . ?
N5_2 C4_2 1.352(10) . ?
N8_2 C9_2 1.308(11) . ?
N8_2 C7_2 1.380(10) . ?
N10_2 C6_2 1.391(10) . ?
N10_2 C9_2 1.399(11) . ?
N10_2 C18_2 1.447(10) . ?
N11_2 C4_2 1.348(11) . ?
N11_2 H11A_2 0.8800 . ?
N11_2 H11B_2 0.8800 . ?
C2_2 C7_2 1.413(10) . ?
C6_2 C7_2 1.381(11) . ?
C9_2 C12_2 1.491(10) . ?
C12_2 C13_2 1.347(12) . ?
C12_2 C17_2 1.391(12) . ?
C13_2 C14_2 1.397(12) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.382(13) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.384(13) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.395(12) . ?
C16_2 H16_2 0.9500 . ?
C17_2 H17_2 0.9500 . ?
C18_2 C22_2 1.550(12) . ?
C18_2 H18_2 1.0000 . ?
C20_2 C28_2 1.524(13) . ?
C20_2 C21_2 1.549(12) . ?
C20_2 H20_2 1.0000 . ?
C21_2 C22_2 1.534(12) . ?
C21_2 H21_2 1.0000 . ?
C22_2 H22_2 1.0000 . ?
C24_2 C27_2 1.498(12) . ?
C24_2 C26_2 1.521(13) . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 O29_2^a 1.431(13) . ?
C28_2 O29_2^b 1.433(13) . ?
C28_2 H28A_2^a 0.9900 . ?
C28_2 H28B_2^a 0.9900 . ?
C28_2 H28A_2^b 0.9900 . ?
C28_2 H28B_2^b 0.9900 . ?
O29_2^a Si30_2^a 1.655(12) . ?
Si30_2^a C32_2^a 1.880(12) . ?
Si30_2^a C33_2^a 1.880(12) . ?
Si30_2^a C31_2^a 1.882(12) . ?
C31_2^a H31A_2^a 0.9800 . ?
C31_2^a H31B_2^a 0.9800 . ?
C31_2^a H31C_2^a 0.9800 . ?
C32_2^a H32A_2^a 0.9800 . ?
C32_2^a H32B_2^a 0.9800 . ?
C32_2^a H32C_2^a 0.9800 . ?
C33_2^a C34_2^a 1.537(13) . ?
C33_2^a C35_2^a 1.538(13) . ?
C33_2^a C36_2^a 1.544(13) . ?
C34_2^a H34A_2^a 0.9800 . ?
C34_2^a H34B_2^a 0.9800 . ?
C34_2^a H34C_2^a 0.9800 . ?
C35_2^a H35A_2^a 0.9800 . ?
C35_2^a H35B_2^a 0.9800 . ?
C35_2^a H35C_2^a 0.9800 . ?
C36_2^a H36A_2^a 0.9800 . ?
C36_2^a H36B_2^a 0.9800 . ?
C36_2^a H36C_2^a 0.9800 . ?
O29_2^b Si30_2^b 1.649(12) . ?
Si30_2^b C31_2^b 1.864(12) . ?
Si30_2^b C33_2^b 1.882(12) . ?
Si30_2^b C32_2^b 1.889(13) . ?
C31_2^b H31D_2^b 0.9800 . ?
C31_2^b H31E_2^b 0.9800 . ?
C31_2^b H31F_2^b 0.9800 . ?
C32_2^b H32D_2^b 0.9800 . ?
C32_2^b H32E_2^b 0.9800 . ?
C32_2^b H32F_2^b 0.9800 . ?
C33_2^b C34_2^b 1.531(13) . ?
C33_2^b C35_2^b 1.537(13) . ?
C33_2^b C36_2^b 1.542(13) . ?
C34_2^b H34D_2^b 0.9800 . ?
C34_2^b H34E_2^b 0.9800 . ?
C34_2^b H34F_2^b 0.9800 . ?
C35_2^b H35D_2^b 0.9800 . ?
C35_2^b H35E_2^b 0.9800 . ?
C35_2^b H35F_2^b 0.9800 . ?
C36_2^b H36D_2^b 0.9800 . ?
C36_2^b H36E_2^b 0.9800 . ?
C36_2^b H36F_2^b 0.9800 . ?
O1_3 C2_3 1.257(10) . ?
O19_3 C18_3 1.397(11) . ?
O19_3 C20_3 1.422(11) . ?
O23_3 C24_3 1.430(11) . ?
O23_3 C22_3 1.430(11) . ?
O25_3 C21_3 1.412(11) . ?
O25_3 C24_3 1.440(11) . ?
N3_3 C4_3 1.350(10) . ?
N3_3 C2_3 1.377(10) . ?
N3_3 H3_3 0.8800 . ?
N5_3 C4_3 1.335(11) . ?
N5_3 C6_3 1.343(10) . ?
N8_3 C9_3 1.302(10) . ?
N8_3 C7_3 1.395(10) . ?
N10_3 C6_3 1.383(10) . ?
N10_3 C9_3 1.398(10) . ?
N10_3 C18_3 1.447(10) . ?
N11_3 C4_3 1.345(11) . ?
N11_3 H11A_3 0.8800 . ?
N11_3 H11B_3 0.8800 . ?
C2_3 C7_3 1.409(10) . ?
C6_3 C7_3 1.376(10) . ?
C9_3 C12_3 1.478(10) . ?
C12_3 C13_3 1.353(11) . ?
C12_3 C17_3 1.392(11) . ?
C13_3 C14_3 1.393(11) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.387(12) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.374(12) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.385(11) . ?
C16_3 H16_3 0.9500 . ?
C17_3 H17_3 0.9500 . ?
C18_3 C22_3 1.551(11) . ?
C18_3 H18_3 1.0000 . ?
C20_3 C28_3 1.524(12) . ?
C20_3 C21_3 1.541(12) . ?
C20_3 H20_3 1.0000 . ?
C21_3 C22_3 1.536(11) . ?
C21_3 H21_3 1.0000 . ?
C22_3 H22_3 1.0000 . ?
C24_3 C26_3 1.499(12) . ?
C24_3 C27_3 1.509(11) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C28_3 O29_3^a 1.399(13) . ?
C28_3 O29_3^b 1.407(13) . ?
C28_3 H28A_3^a 0.9900 . ?
C28_3 H28B_3^a 0.9900 . ?
C28_3 H28A_3^b 0.9900 . ?
C28_3 H28B_3^b 0.9900 . ?
Si30_3^a O29_3^a 1.625(12) . ?
Si30_3^a C32_3^a 1.878(13) . ?
Si30_3^a C33_3^a 1.883(12) . ?
Si30_3^a C31_3^a 1.898(13) . ?
C31_3^a H31A_3^a 0.9800 . ?
C31_3^a H31B_3^a 0.9800 . ?
C31_3^a H31C_3^a 0.9800 . ?
C32_3^a H32A_3^a 0.9800 . ?
C32_3^a H32B_3^a 0.9800 . ?
C32_3^a H32C_3^a 0.9800 . ?
C33_3^a C36_3^a 1.539(13) . ?
C33_3^a C34_3^a 1.540(13) . ?
C33_3^a C35_3^a 1.540(13) . ?
C34_3^a H34A_3^a 0.9800 . ?
C34_3^a H34B_3^a 0.9800 . ?
C34_3^a H34C_3^a 0.9800 . ?
C35_3^a H35A_3^a 0.9800 . ?
C35_3^a H35B_3^a 0.9800 . ?
C35_3^a H35C_3^a 0.9800 . ?
C36_3^a H36A_3^a 0.9800 . ?
C36_3^a H36B_3^a 0.9800 . ?
C36_3^a H36C_3^a 0.9800 . ?
Si30_3^b O29_3^b 1.651(13) . ?
Si30_3^b C33_3^b 1.879(12) . ?
Si30_3^b C31_3^b 1.884(13) . ?
Si30_3^b C32_3^b 1.884(13) . ?
C31_3^b H31D_3^b 0.9800 . ?
C31_3^b H31E_3^b 0.9800 . ?
C31_3^b H31F_3^b 0.9800 . ?
C32_3^b H32D_3^b 0.9800 . ?
C32_3^b H32E_3^b 0.9800 . ?
C32_3^b H32F_3^b 0.9800 . ?
C33_3^b C35_3^b 1.541(13) . ?
C33_3^b C34_3^b 1.541(13) . ?
C33_3^b C36_3^b 1.543(13) . ?
C34_3^b H34D_3^b 0.9800 . ?
C34_3^b H34E_3^b 0.9800 . ?
C34_3^b H34F_3^b 0.9800 . ?
C35_3^b H35D_3^b 0.9800 . ?
C35_3^b H35E_3^b 0.9800 . ?
C35_3^b H35F_3^b 0.9800 . ?
C36_3^b H36D_3^b 0.9800 . ?
C36_3^b H36E_3^b 0.9800 . ?
C36_3^b H36F_3^b 0.9800 . ?
O1_4 C2_4 1.264(10) . ?
O19_4 C18_4 1.403(12) . ?
O19_4 C20_4 1.427(12) . ?
O23_4 C22_4 1.428(11) . ?
O23_4 C24_4 1.436(11) . ?
O25_4 C21_4 1.420(12) . ?
O25_4 C24_4 1.428(12) . ?
N3_4 C4_4 1.336(10) . ?
N3_4 C2_4 1.367(10) . ?
N3_4 H3_4 0.8800 . ?
N5_4 C6_4 1.346(10) . ?
N5_4 C4_4 1.346(11) . ?
N8_4 C9_4 1.308(11) . ?
N8_4 C7_4 1.391(10) . ?
N10_4 C6_4 1.381(10) . ?
N10_4 C9_4 1.387(10) . ?
N10_4 C18_4 1.447(10) . ?
N11_4 C4_4 1.356(11) . ?
N11_4 H11A_4 0.8800 . ?
N11_4 H11B_4 0.8800 . ?
C2_4 C7_4 1.409(10) . ?
C6_4 C7_4 1.381(10) . ?
C9_4 C12_4 1.480(10) . ?
C12_4 C13_4 1.341(11) . ?
C12_4 C17_4 1.399(11) . ?
C13_4 C14_4 1.389(11) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.386(12) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.379(12) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.382(12) . ?
C16_4 H16_4 0.9500 . ?
C17_4 H17_4 0.9500 . ?
C18_4 C22_4 1.545(12) . ?
C18_4 H18_4 1.0000 . ?
C20_4 C28_4 1.507(13) . ?
C20_4 C21_4 1.539(13) . ?
C20_4 H20_4 1.0000 . ?
C21_4 C22_4 1.548(12) . ?
C21_4 H21_4 1.0000 . ?
C22_4 H22_4 1.0000 . ?
C24_4 C26_4 1.505(13) . ?
C24_4 C27_4 1.509(12) . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C27_4 H27A_4 0.9800 . ?
C27_4 H27B_4 0.9800 . ?
C27_4 H27C_4 0.9800 . ?
C28_4 O29_4 1.403(13) . ?
C28_4 H28A_4 0.9900 . ?
C28_4 H28B_4 0.9900 . ?
O29_4 Si30_4 1.639(12) . ?
Si30_4 C32_4 1.877(12) . ?
Si30_4 C33_4 1.887(12) . ?
Si30_4 C31_4 1.887(12) . ?
C31_4 H31A_4 0.9800 . ?
C31_4 H31B_4 0.9800 . ?
C31_4 H31C_4 0.9800 . ?
C32_4 H32A_4 0.9800 . ?
C32_4 H32B_4 0.9800 . ?
C32_4 H32C_4 0.9800 . ?
C33_4 C36_4 1.542(13) . ?
C33_4 C35_4 1.543(13) . ?
C33_4 C34_4 1.543(13) . ?
C34_4 H34A_4 0.9800 . ?
C34_4 H34B_4 0.9800 . ?
C34_4 H34C_4 0.9800 . ?
C35_4 H35A_4 0.9800 . ?
C35_4 H35B_4 0.9800 . ?
C35_4 H35C_4 0.9800 . ?
C36_4 H36A_4 0.9800 . ?
C36_4 H36B_4 0.9800 . ?
C36_4 H36C_4 0.9800 . ?
Si30_5 O29_5 1.645(9) . ?
Si30_5 C33_5 1.861(11) . ?
Si30_5 C32_5 1.882(12) . ?
Si30_5 C31_5 1.899(12) . ?
O1_5 C2_5 1.266(10) . ?
O19_5 C18_5 1.399(11) . ?
O19_5 C20_5 1.431(10) . ?
O23_5 C22_5 1.421(11) . ?
O23_5 C24_5 1.423(11) . ?
O25_5 C24_5 1.409(11) . ?
O25_5 C21_5 1.419(11) . ?
O29_5 C28_5 1.437(11) . ?
N3_5 C4_5 1.338(10) . ?
N3_5 C2_5 1.371(10) . ?
N3_5 H3_5 0.8800 . ?
N5_5 C6_5 1.346(10) . ?
N5_5 C4_5 1.347(11) . ?
N8_5 C9_5 1.331(10) . ?
N8_5 C7_5 1.377(10) . ?
N10_5 C9_5 1.382(10) . ?
N10_5 C6_5 1.393(10) . ?
N10_5 C18_5 1.458(10) . ?
N11_5 C4_5 1.350(10) . ?
N11_5 H11A_5 0.8800 . ?
N11_5 H11B_5 0.8800 . ?
C2_5 C7_5 1.408(10) . ?
C6_5 C7_5 1.382(10) . ?
C9_5 C12_5 1.484(10) . ?
C12_5 C13_5 1.357(11) . ?
C12_5 C17_5 1.384(11) . ?
C13_5 C14_5 1.384(11) . ?
C13_5 H13_5 0.9500 . ?
C14_5 C15_5 1.382(12) . ?
C14_5 H14_5 0.9500 . ?
C15_5 C16_5 1.387(11) . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.398(11) . ?
C16_5 H16_5 0.9500 . ?
C17_5 H17_5 0.9500 . ?
C18_5 C22_5 1.538(11) . ?
C18_5 H18_5 1.0000 . ?
C20_5 C28_5 1.508(12) . ?
C20_5 C21_5 1.547(11) . ?
C20_5 H20_5 1.0000 . ?
C21_5 C22_5 1.527(11) . ?
C21_5 H21_5 1.0000 . ?
C22_5 H22_5 1.0000 . ?
C24_5 C26_5 1.495(12) . ?
C24_5 C27_5 1.531(13) . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C27_5 H27A_5 0.9800 . ?
C27_5 H27B_5 0.9800 . ?
C27_5 H27C_5 0.9800 . ?
C28_5 H28A_5 0.9900 . ?
C28_5 H28B_5 0.9900 . ?
C31_5 H31A_5 0.9800 . ?
C31_5 H31B_5 0.9800 . ?
C31_5 H31C_5 0.9800 . ?
C32_5 H32A_5 0.9800 . ?
C32_5 H32B_5 0.9800 . ?
C32_5 H32C_5 0.9800 . ?
C33_5 C34_5 1.535(13) . ?
C33_5 C35_5 1.539(13) . ?
C33_5 C36_5 1.545(13) . ?
C34_5 H34A_5 0.9800 . ?
C34_5 H34B_5 0.9800 . ?
C34_5 H34C_5 0.9800 . ?
C35_5 H35A_5 0.9800 . ?
C35_5 H35B_5 0.9800 . ?
C35_5 H35C_5 0.9800 . ?
C36_5 H36A_5 0.9800 . ?
C36_5 H36B_5 0.9800 . ?
C36_5 H36C_5 0.9800 . ?
Si30_6 O29_6 1.623(10) . ?
Si30_6 C33_6 1.870(12) . ?
Si30_6 C32_6 1.880(12) . ?
Si30_6 C31_6 1.909(12) . ?
O1_6 C2_6 1.241(10) . ?
O19_6 C18_6 1.413(11) . ?
O19_6 C20_6 1.439(11) . ?
O23_6 C22_6 1.432(11) . ?
O23_6 C24_6 1.449(11) . ?
O25_6 C21_6 1.440(12) . ?
O25_6 C24_6 1.443(12) . ?
O29_6 C28_6 1.405(13) . ?
N3_6 C4_6 1.350(10) . ?
N3_6 C2_6 1.368(10) . ?
N3_6 H3_6 0.8800 . ?
N5_6 C6_6 1.341(10) . ?
N5_6 C4_6 1.343(10) . ?
N8_6 C9_6 1.321(10) . ?
N8_6 C7_6 1.387(10) . ?
N10_6 C9_6 1.393(10) . ?
N10_6 C6_6 1.396(10) . ?
N10_6 C18_6 1.449(10) . ?
N11_6 C4_6 1.349(10) . ?
N11_6 H11A_6 0.8800 . ?
N11_6 H11B_6 0.8800 . ?
C2_6 C7_6 1.414(10) . ?
C6_6 C7_6 1.379(10) . ?
C9_6 C12_6 1.485(10) . ?
C12_6 C13_6 1.342(11) . ?
C12_6 C17_6 1.394(11) . ?
C13_6 C14_6 1.394(11) . ?
C13_6 H13_6 0.9500 . ?
C14_6 C15_6 1.378(12) . ?
C14_6 H14_6 0.9500 . ?
C15_6 C16_6 1.377(12) . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.389(11) . ?
C16_6 H16_6 0.9500 . ?
C17_6 H17_6 0.9500 . ?
C18_6 C22_6 1.521(11) . ?
C18_6 H18_6 1.0000 . ?
C20_6 C28_6 1.506(12) . ?
C20_6 C21_6 1.539(12) . ?
C20_6 H20_6 1.0000 . ?
C21_6 C22_6 1.542(12) . ?
C21_6 H21_6 1.0000 . ?
C22_6 H22_6 1.0000 . ?
C24_6 C27_6 1.501(12) . ?
C24_6 C26_6 1.511(12) . ?
C26_6 H26A_6 0.9800 . ?
C26_6 H26B_6 0.9800 . ?
C26_6 H26C_6 0.9800 . ?
C27_6 H27A_6 0.9800 . ?
C27_6 H27B_6 0.9800 . ?
C27_6 H27C_6 0.9800 . ?
C28_6 H28A_6 0.9900 . ?
C28_6 H28B_6 0.9900 . ?
C31_6 H31A_6 0.9800 . ?
C31_6 H31B_6 0.9800 . ?
C31_6 H31C_6 0.9800 . ?
C32_6 H32A_6 0.9800 . ?
C32_6 H32B_6 0.9800 . ?
C32_6 H32C_6 0.9800 . ?
C33_6 C35_6 1.533(13) . ?
C33_6 C36_6 1.537(13) . ?
C33_6 C34_6 1.538(13) . ?
C34_6 H34A_6 0.9800 . ?
C34_6 H34B_6 0.9800 . ?
C34_6 H34C_6 0.9800 . ?
C35_6 H35A_6 0.9800 . ?
C35_6 H35B_6 0.9800 . ?
C35_6 H35C_6 0.9800 . ?
C36_6 H36A_6 0.9800 . ?
C36_6 H36B_6 0.9800 . ?
C36_6 H36C_6 0.9800 . ?
Si30_7 O29_7 1.660(12) . ?
Si30_7 C31_7 1.875(13) . ?
Si30_7 C33_7 1.881(12) . ?
Si30_7 C32_7 1.883(12) . ?
O1_7 C2_7 1.262(10) . ?
O19_7 C18_7 1.404(12) . ?
O19_7 C20_7 1.430(12) . ?
O23_7 C22_7 1.411(12) . ?
O23_7 C24_7 1.436(12) . ?
O25_7 C21_7 1.415(12) . ?
O25_7 C24_7 1.425(12) . ?
O29_7 C28_7 1.405(13) . ?
N3_7 C4_7 1.334(11) . ?
N3_7 C2_7 1.365(10) . ?
N3_7 H3_7 0.8800 . ?
N5_7 C4_7 1.343(11) . ?
N5_7 C6_7 1.348(10) . ?
N8_7 C9_7 1.315(10) . ?
N8_7 C7_7 1.387(10) . ?
N10_7 C6_7 1.395(10) . ?
N10_7 C9_7 1.404(10) . ?
N10_7 C18_7 1.458(10) . ?
N11_7 C4_7 1.331(11) . ?
N11_7 H11A_7 0.8800 . ?
N11_7 H11B_7 0.8800 . ?
C2_7 C7_7 1.410(10) . ?
C6_7 C7_7 1.376(11) . ?
C9_7 C12_7 1.482(10) . ?
C12_7 C13_7 1.351(11) . ?
C12_7 C17_7 1.392(11) . ?
C13_7 C14_7 1.389(11) . ?
C13_7 H13_7 0.9500 . ?
C14_7 C15_7 1.387(12) . ?
C14_7 H14_7 0.9500 . ?
C15_7 C16_7 1.386(12) . ?
C15_7 H15_7 0.9500 . ?
C16_7 C17_7 1.388(12) . ?
C16_7 H16_7 0.9500 . ?
C17_7 H17_7 0.9500 . ?
C18_7 C22_7 1.535(12) . ?
C18_7 H18_7 1.0000 . ?
C20_7 C28_7 1.518(13) . ?
C20_7 C21_7 1.543(13) . ?
C20_7 H20_7 1.0000 . ?
C21_7 C22_7 1.529(12) . ?
C21_7 H21_7 1.0000 . ?
C22_7 H22_7 1.0000 . ?
C24_7 C27_7 1.504(13) . ?
C24_7 C26_7 1.520(13) . ?
C26_7 H26A_7 0.9800 . ?
C26_7 H26B_7 0.9800 . ?
C26_7 H26C_7 0.9800 . ?
C27_7 H27A_7 0.9800 . ?
C27_7 H27B_7 0.9800 . ?
C27_7 H27C_7 0.9800 . ?
C28_7 H28A_7 0.9900 . ?
C28_7 H28B_7 0.9900 . ?
C31_7 H31A_7 0.9800 . ?
C31_7 H31B_7 0.9800 . ?
C31_7 H31C_7 0.9800 . ?
C32_7 H32A_7 0.9800 . ?
C32_7 H32B_7 0.9800 . ?
C32_7 H32C_7 0.9800 . ?
C33_7 C34_7 1.536(13) . ?
C33_7 C35_7 1.539(13) . ?
C33_7 C36_7 1.545(13) . ?
C34_7 H34A_7 0.9800 . ?
C34_7 H34B_7 0.9800 . ?
C34_7 H34C_7 0.9800 . ?
C35_7 H35A_7 0.9800 . ?
C35_7 H35B_7 0.9800 . ?
C35_7 H35C_7 0.9800 . ?
C36_7 H36A_7 0.9800 . ?
C36_7 H36B_7 0.9800 . ?
C36_7 H36C_7 0.9800 . ?
O1_8 C2_8 1.268(9) . ?
O19_8 C18_8 1.400(11) . ?
O19_8 C20_8 1.440(10) . ?
O23_8 C22_8 1.429(10) . ?
O23_8 C24_8 1.459(9) . ?
O25_8 C24_8 1.419(11) . ?
O25_8 C21_8 1.437(10) . ?
N3_8 C4_8 1.337(10) . ?
N3_8 C2_8 1.370(10) . ?
N3_8 H3_8 0.8800 . ?
N5_8 C4_8 1.333(10) . ?
N5_8 C6_8 1.348(10) . ?
N8_8 C9_8 1.333(10) . ?
N8_8 C7_8 1.391(10) . ?
N10_8 C6_8 1.396(10) . ?
N10_8 C9_8 1.403(9) . ?
N10_8 C18_8 1.449(10) . ?
N11_8 C4_8 1.347(10) . ?
N11_8 H11A_8 0.8800 . ?
N11_8 H11B_8 0.8800 . ?
C2_8 C7_8 1.408(10) . ?
C6_8 C7_8 1.388(10) . ?
C9_8 C12_8 1.495(10) . ?
C12_8 C13_8 1.352(11) . ?
C12_8 C17_8 1.385(11) . ?
C13_8 C14_8 1.393(11) . ?
C13_8 H13_8 0.9500 . ?
C14_8 C15_8 1.389(12) . ?
C14_8 H14_8 0.9500 . ?
C15_8 C16_8 1.385(12) . ?
C15_8 H15_8 0.9500 . ?
C16_8 C17_8 1.396(12) . ?
C16_8 H16_8 0.9500 . ?
C17_8 H17_8 0.9500 . ?
C18_8 C22_8 1.549(10) . ?
C18_8 H18_8 1.0000 . ?
C20_8 C28_8 1.499(12) . ?
C20_8 C21_8 1.541(11) . ?
C20_8 H20_8 1.0000 . ?
C21_8 C22_8 1.531(11) . ?
C21_8 H21_8 1.0000 . ?
C22_8 H22_8 1.0000 . ?
C24_8 C26_8 1.508(11) . ?
C24_8 C27_8 1.512(11) . ?
C26_8 H26A_8 0.9800 . ?
C26_8 H26B_8 0.9800 . ?
C26_8 H26C_8 0.9800 . ?
C27_8 H27A_8 0.9800 . ?
C27_8 H27B_8 0.9800 . ?
C27_8 H27C_8 0.9800 . ?
C28_8 O29_8^a 1.413(13) . ?
C28_8 O29_8^b 1.431(13) . ?
C28_8 H28A_8^a 0.9900 . ?
C28_8 H28B_8^a 0.9900 . ?
C28_8 H28A_8^b 0.9900 . ?
C28_8 H28B_8^b 0.9900 . ?
Si30_8^a O29_8^a 1.625(12) . ?
Si30_8^a C32_8^a 1.878(12) . ?
Si30_8^a C33_8^a 1.888(12) . ?
Si30_8^a C31_8^a 1.890(12) . ?
C31_8^a H31A_8^a 0.9800 . ?
C31_8^a H31B_8^a 0.9800 . ?
C31_8^a H31C_8^a 0.9800 . ?
C32_8^a H32A_8^a 0.9800 . ?
C32_8^a H32B_8^a 0.9800 . ?
C32_8^a H32C_8^a 0.9800 . ?
C33_8^a C35_8^a 1.538(13) . ?
C33_8^a C34_8^a 1.541(13) . ?
C33_8^a C36_8^a 1.542(13) . ?
C34_8^a H34A_8^a 0.9800 . ?
C34_8^a H34B_8^a 0.9800 . ?
C34_8^a H34C_8^a 0.9800 . ?
C35_8^a H35A_8^a 0.9800 . ?
C35_8^a H35B_8^a 0.9800 . ?
C35_8^a H35C_8^a 0.9800 . ?
C36_8^a H36A_8^a 0.9800 . ?
C36_8^a H36B_8^a 0.9800 . ?
C36_8^a H36C_8^a 0.9800 . ?
Si30_8^b O29_8^b 1.655(12) . ?
Si30_8^b C33_8^b 1.868(12) . ?
Si30_8^b C32_8^b 1.876(13) . ?
Si30_8^b C31_8^b 1.896(13) . ?
C31_8^b H31D_8^b 0.9800 . ?
C31_8^b H31E_8^b 0.9800 . ?
C31_8^b H31F_8^b 0.9800 . ?
C32_8^b H32D_8^b 0.9800 . ?
C32_8^b H32E_8^b 0.9800 . ?
C32_8^b H32F_8^b 0.9800 . ?
C33_8^b C34_8^b 1.537(13) . ?
C33_8^b C36_8^b 1.540(13) . ?
C33_8^b C35_8^b 1.541(13) . ?
C34_8^b H34D_8^b 0.9800 . ?
C34_8^b H34E_8^b 0.9800 . ?
C34_8^b H34F_8^b 0.9800 . ?
C35_8^b H35D_8^b 0.9800 . ?
C35_8^b H35E_8^b 0.9800 . ?
C35_8^b H35F_8^b 0.9800 . ?
C36_8^b H36D_8^b 0.9800 . ?
C36_8^b H36E_8^b 0.9800 . ?
C36_8^b H36F_8^b 0.9800 . ?
Si30_9 O29_9 1.666(9) . ?
Si30_9 C32_9 1.873(11) . ?
Si30_9 C33_9 1.875(11) . ?
Si30_9 C31_9 1.880(11) . ?
O1_9 C2_9 1.246(10) . ?
O29_9 C28_9 1.402(11) . ?
O19_9 C18_9 1.411(11) . ?
O19_9 C20_9 1.438(11) . ?
O23_9 C22_9 1.429(10) . ?
O23_9 C24_9 1.448(11) . ?
O25_9 C21_9 1.420(11) . ?
O25_9 C24_9 1.422(11) . ?
N3_9 C4_9 1.350(10) . ?
N3_9 C2_9 1.367(10) . ?
N3_9 H3_9 0.8800 . ?
N5_9 C4_9 1.346(10) . ?
N5_9 C6_9 1.348(10) . ?
N8_9 C9_9 1.322(10) . ?
N8_9 C7_9 1.382(10) . ?
N10_9 C6_9 1.394(9) . ?
N10_9 C9_9 1.402(10) . ?
N10_9 C18_9 1.455(10) . ?
N11_9 C4_9 1.346(10) . ?
N11_9 H11A_9 0.8800 . ?
N11_9 H11B_9 0.8800 . ?
C2_9 C7_9 1.420(9) . ?
C6_9 C7_9 1.384(10) . ?
C9_9 C12_9 1.484(9) . ?
C12_9 C13_9 1.347(11) . ?
C12_9 C17_9 1.387(11) . ?
C13_9 C14_9 1.387(11) . ?
C13_9 H13_9 0.9500 . ?
C14_9 C15_9 1.390(11) . ?
C14_9 H14_9 0.9500 . ?
C15_9 C16_9 1.383(12) . ?
C15_9 H15_9 0.9500 . ?
C16_9 C17_9 1.394(11) . ?
C16_9 H16_9 0.9500 . ?
C17_9 H17_9 0.9500 . ?
C18_9 C22_9 1.545(11) . ?
C18_9 H18_9 1.0000 . ?
C28_9 C20_9 1.508(11) . ?
C28_9 H28A_9 0.9900 . ?
C28_9 H28B_9 0.9900 . ?
C20_9 C21_9 1.534(11) . ?
C20_9 H20_9 1.0000 . ?
C21_9 C22_9 1.540(11) . ?
C21_9 H21_9 1.0000 . ?
C22_9 H22_9 1.0000 . ?
C24_9 C27_9 1.507(12) . ?
C24_9 C26_9 1.509(11) . ?
C26_9 H26A_9 0.9800 . ?
C26_9 H26B_9 0.9800 . ?
C26_9 H26C_9 0.9800 . ?
C27_9 H27A_9 0.9800 . ?
C27_9 H27B_9 0.9800 . ?
C27_9 H27C_9 0.9800 . ?
C31_9 H31A_9 0.9800 . ?
C31_9 H31B_9 0.9800 . ?
C31_9 H31C_9 0.9800 . ?
C32_9 H32A_9 0.9800 . ?
C32_9 H32B_9 0.9800 . ?
C32_9 H32C_9 0.9800 . ?
C33_9 C34_9 1.537(12) . ?
C33_9 C36_9 1.540(12) . ?
C33_9 C35_9 1.542(12) . ?
C34_9 H34A_9 0.9800 . ?
C34_9 H34B_9 0.9800 . ?
C34_9 H34C_9 0.9800 . ?
C36_9 H36A_9 0.9800 . ?
C36_9 H36B_9 0.9800 . ?
C36_9 H36C_9 0.9800 . ?
C35_9 H35A_9 0.9800 . ?
C35_9 H35B_9 0.9800 . ?
C35_9 H35C_9 0.9800 . ?
O1_10 C2_10 1.264(9) . ?
O19_10 C18_10 1.400(10) . ?
O19_10 C20_10 1.440(10) . ?
O23_10 C22_10 1.415(10) . ?
O23_10 C24_10 1.432(11) . ?
O25_10 C21_10 1.419(11) . ?
O25_10 C24_10 1.432(11) . ?
N3_10 C4_10 1.348(10) . ?
N3_10 C2_10 1.373(10) . ?
N3_10 H3_10 0.8800 . ?
N5_10 C6_10 1.342(9) . ?
N5_10 C4_10 1.344(10) . ?
N8_10 C9_10 1.325(10) . ?
N8_10 C7_10 1.377(10) . ?
N10_10 C6_10 1.390(9) . ?
N10_10 C9_10 1.404(9) . ?
N10_10 C18_10 1.452(9) . ?
N11_10 C4_10 1.345(10) . ?
N11_10 H11A_10 0.8800 . ?
N11_10 H11B_10 0.8800 . ?
C2_10 C7_10 1.400(10) . ?
C6_10 C7_10 1.383(10) . ?
C9_10 C12_10 1.479(9) . ?
C12_10 C13_10 1.363(10) . ?
C12_10 C17_10 1.395(11) . ?
C13_10 C14_10 1.393(11) . ?
C13_10 H13_10 0.9500 . ?
C14_10 C15_10 1.381(11) . ?
C14_10 H14_10 0.9500 . ?
C15_10 C16_10 1.384(11) . ?
C15_10 H15_10 0.9500 . ?
C16_10 C17_10 1.391(11) . ?
C16_10 H16_10 0.9500 . ?
C17_10 H17_10 0.9500 . ?
C18_10 C22_10 1.533(10) . ?
C18_10 H18_10 1.0000 . ?
C20_10 C28_10 1.499(12) . ?
C20_10 C21_10 1.541(12) . ?
C20_10 H20_10 1.0000 . ?
C21_10 C22_10 1.555(11) . ?
C21_10 H21_10 1.0000 . ?
C22_10 H22_10 1.0000 . ?
C24_10 C27_10 1.502(12) . ?
C24_10 C26_10 1.513(12) . ?
C26_10 H26A_10 0.9800 . ?
C26_10 H26B_10 0.9800 . ?
C26_10 H26C_10 0.9800 . ?
C27_10 H27A_10 0.9800 . ?
C27_10 H27B_10 0.9800 . ?
C27_10 H27C_10 0.9800 . ?
C28_10 O29_10 1.396(11) . ?
C28_10 H28A_10 0.9900 . ?
C28_10 H28B_10 0.9900 . ?
Si30_10 O29_10 1.614(10) . ?
Si30_10 C33_10 1.865(12) . ?
Si30_10 C31_10 1.884(6) . ?
Si30_10 C32_10 1.891(12) . ?
C31_10 H31A_10 0.9800 . ?
C31_10 H31B_10 0.9800 . ?
C31_10 H31C_10 0.9800 . ?
C32_10 H32A_10 0.9800 . ?
C32_10 H32B_10 0.9800 . ?
C32_10 H32C_10 0.9800 . ?
C33_10 C35_10 1.523(13) . ?
C33_10 C34_10 1.538(13) . ?
C33_10 C36_10 1.548(13) . ?
C34_10 H34A_10 0.9800 . ?
C34_10 H34B_10 0.9800 . ?
C34_10 H34C_10 0.9800 . ?
C35_10 H35A_10 0.9800 . ?
C35_10 H35B_10 0.9800 . ?
C35_10 H35C_10 0.9800 . ?
C36_10 H36A_10 0.9800 . ?
C36_10 H36B_10 0.9800 . ?
C36_10 H36C_10 0.9800 . ?
Si30_11 O29_11 1.627(11) . ?
Si30_11 C33_11 1.876(12) . ?
Si30_11 C32_11 1.884(12) . ?
Si30_11 C31_11 1.902(12) . ?
O1_11 C2_11 1.258(9) . ?
O19_11 C18_11 1.413(11) . ?
O19_11 C20_11 1.432(11) . ?
O23_11 C22_11 1.436(11) . ?
O23_11 C24_11 1.438(12) . ?
O25_11 C21_11 1.416(11) . ?
O25_11 C24_11 1.421(12) . ?
O29_11 C28_11 1.413(13) . ?
N3_11 C4_11 1.358(10) . ?
N3_11 C2_11 1.379(10) . ?
N3_11 H3_11 0.8800 . ?
N5_11 C6_11 1.342(10) . ?
N5_11 C4_11 1.344(10) . ?
N8_11 C9_11 1.313(10) . ?
N8_11 C7_11 1.384(10) . ?
N10_11 C9_11 1.389(10) . ?
N10_11 C6_11 1.392(9) . ?
N10_11 C18_11 1.464(10) . ?
N11_11 C4_11 1.342(10) . ?
N11_11 H11A_11 0.8800 . ?
N11_11 H11B_11 0.8800 . ?
C2_11 C7_11 1.405(10) . ?
C6_11 C7_11 1.387(10) . ?
C9_11 C12_11 1.477(9) . ?
C12_11 C13_11 1.357(11) . ?
C12_11 C17_11 1.394(11) . ?
C13_11 C14_11 1.390(11) . ?
C13_11 H13_11 0.9500 . ?
C14_11 C15_11 1.384(12) . ?
C14_11 H14_11 0.9500 . ?
C15_11 C16_11 1.389(12) . ?
C15_11 H15_11 0.9500 . ?
C16_11 C17_11 1.393(11) . ?
C16_11 H16_11 0.9500 . ?
C17_11 H17_11 0.9500 . ?
C18_11 C22_11 1.548(11) . ?
C18_11 H18_11 1.0000 . ?
C20_11 C28_11 1.503(12) . ?
C20_11 C21_11 1.542(12) . ?
C20_11 H20_11 1.0000 . ?
C21_11 C22_11 1.541(11) . ?
C21_11 H21_11 1.0000 . ?
C22_11 H22_11 1.0000 . ?
C24_11 C27_11 1.492(12) . ?
C24_11 C26_11 1.521(12) . ?
C26_11 H26A_11 0.9800 . ?
C26_11 H26B_11 0.9800 . ?
C26_11 H26C_11 0.9800 . ?
C27_11 H27A_11 0.9800 . ?
C27_11 H27B_11 0.9800 . ?
C27_11 H27C_11 0.9800 . ?
C28_11 H28A_11 0.9900 . ?
C28_11 H28B_11 0.9900 . ?
C31_11 H31A_11 0.9800 . ?
C31_11 H31B_11 0.9800 . ?
C31_11 H31C_11 0.9800 . ?
C32_11 H32A_11 0.9800 . ?
C32_11 H32B_11 0.9800 . ?
C32_11 H32C_11 0.9800 . ?
C33_11 C34_11 1.539(13) . ?
C33_11 C35_11 1.539(13) . ?
C33_11 C36_11 1.541(13) . ?
C34_11 H34A_11 0.9800 . ?
C34_11 H34B_11 0.9800 . ?
C34_11 H34C_11 0.9800 . ?
C35_11 H35A_11 0.9800 . ?
C35_11 H35B_11 0.9800 . ?
C35_11 H35C_11 0.9800 . ?
C36_11 H36A_11 0.9800 . ?
C36_11 H36B_11 0.9800 . ?
C36_11 H36C_11 0.9800 . ?
Si30_12 O29_12 1.626(11) . ?
Si30_12 C33_12 1.878(12) . ?
Si30_12 C31_12 1.881(12) . ?
Si30_12 C32_12 1.885(12) . ?
O1_12 C2_12 1.280(9) . ?
O19_12 C18_12 1.406(11) . ?
O19_12 C20_12 1.440(12) . ?
O23_12 C22_12 1.413(11) . ?
O23_12 C24_12 1.424(12) . ?
O25_12 C24_12 1.415(12) . ?
O25_12 C21_12 1.419(11) . ?
O29_12 C28_12 1.420(12) . ?
N3_12 C4_12 1.357(10) . ?
N3_12 C2_12 1.368(10) . ?
N3_12 H3_12 0.8800 . ?
N5_12 C4_12 1.342(10) . ?
N5_12 C6_12 1.356(10) . ?
N8_12 C9_12 1.310(10) . ?
N8_12 C7_12 1.385(10) . ?
N10_12 C6_12 1.384(10) . ?
N10_12 C9_12 1.400(10) . ?
N10_12 C18_12 1.452(10) . ?
N11_12 C4_12 1.337(11) . ?
N11_12 H11A_12 0.8800 . ?
N11_12 H11B_12 0.8800 . ?
C2_12 C7_12 1.413(10) . ?
C6_12 C7_12 1.383(10) . ?
C9_12 C12_12 1.487(10) . ?
C12_12 C13_12 1.345(11) . ?
C12_12 C17_12 1.394(10) . ?
C13_12 C14_12 1.392(11) . ?
C13_12 H13_12 0.9500 . ?
C14_12 C15_12 1.382(11) . ?
C14_12 H14_12 0.9500 . ?
C15_12 C16_12 1.375(12) . ?
C15_12 H15_12 0.9500 . ?
C16_12 C17_12 1.391(11) . ?
C16_12 H16_12 0.9500 . ?
C17_12 H17_12 0.9500 . ?
C18_12 C22_12 1.539(11) . ?
C18_12 H18_12 1.0000 . ?
C20_12 C28_12 1.503(12) . ?
C20_12 C21_12 1.548(12) . ?
C20_12 H20_12 1.0000 . ?
C21_12 C22_12 1.524(12) . ?
C21_12 H21_12 1.0000 . ?
C22_12 H22_12 1.0000 . ?
C24_12 C27_12 1.506(13) . ?
C24_12 C26_12 1.506(12) . ?
C26_12 H26A_12 0.9800 . ?
C26_12 H26B_12 0.9800 . ?
C26_12 H26C_12 0.9800 . ?
C27_12 H27A_12 0.9800 . ?
C27_12 H27B_12 0.9800 . ?
C27_12 H27C_12 0.9800 . ?
C28_12 H28A_12 0.9900 . ?
C28_12 H28B_12 0.9900 . ?
C31_12 H31A_12 0.9800 . ?
C31_12 H31B_12 0.9800 . ?
C31_12 H31C_12 0.9800 . ?
C32_12 H32A_12 0.9800 . ?
C32_12 H32B_12 0.9800 . ?
C32_12 H32C_12 0.9800 . ?
C33_12 C34_12 1.533(13) . ?
C33_12 C35_12 1.535(13) . ?
C33_12 C36_12 1.546(13) . ?
C34_12 H34A_12 0.9800 . ?
C34_12 H34B_12 0.9800 . ?
C34_12 H34C_12 0.9800 . ?
C35_12 H35A_12 0.9800 . ?
C35_12 H35B_12 0.9800 . ?
C35_12 H35C_12 0.9800 . ?
C36_12 H36A_12 0.9800 . ?
C36_12 H36B_12 0.9800 . ?
C36_12 H36C_12 0.9800 . ?
Si30_13 O29_13 1.642(10) . ?
Si30_13 C33_13 1.867(11) . ?
Si30_13 C31_13 1.883(11) . ?
Si30_13 C32_13 1.884(12) . ?
O1_13 C2_13 1.261(9) . ?
O19_13 C18_13 1.412(11) . ?
O19_13 C20_13 1.429(11) . ?
O23_13 C22_13 1.418(11) . ?
O23_13 C24_13 1.442(11) . ?
O25_13 C21_13 1.427(10) . ?
O25_13 C24_13 1.438(11) . ?
O29_13 C28_13 1.428(12) . ?
N3_13 C4_13 1.354(9) . ?
N3_13 C2_13 1.374(10) . ?
N3_13 H3_13 0.8800 . ?
N5_13 C6_13 1.338(10) . ?
N5_13 C4_13 1.339(10) . ?
N8_13 C9_13 1.307(10) . ?
N8_13 C7_13 1.394(10) . ?
N10_13 C6_13 1.382(10) . ?
N10_13 C9_13 1.403(10) . ?
N10_13 C18_13 1.449(10) . ?
N11_13 C4_13 1.334(10) . ?
N11_13 H11A_13 0.8800 . ?
N11_13 H11B_13 0.8800 . ?
C2_13 C7_13 1.402(10) . ?
C6_13 C7_13 1.379(10) . ?
C9_13 C12_13 1.481(10) . ?
C12_13 C13_13 1.351(11) . ?
C12_13 C17_13 1.390(11) . ?
C13_13 C14_13 1.395(11) . ?
C13_13 H13_13 0.9500 . ?
C14_13 C15_13 1.383(12) . ?
C14_13 H14_13 0.9500 . ?
C15_13 C16_13 1.386(12) . ?
C15_13 H15_13 0.9500 . ?
C16_13 C17_13 1.386(12) . ?
C16_13 H16_13 0.9500 . ?
C17_13 H17_13 0.9500 . ?
C18_13 C22_13 1.543(11) . ?
C18_13 H18_13 1.0000 . ?
C20_13 C28_13 1.507(12) . ?
C20_13 C21_13 1.547(12) . ?
C20_13 H20_13 1.0000 . ?
C21_13 C22_13 1.562(11) . ?
C21_13 H21_13 1.0000 . ?
C22_13 H22_13 1.0000 . ?
C24_13 C27_13 1.505(12) . ?
C24_13 C26_13 1.519(11) . ?
C26_13 H26A_13 0.9800 . ?
C26_13 H26B_13 0.9800 . ?
C26_13 H26C_13 0.9800 . ?
C27_13 H27A_13 0.9800 . ?
C27_13 H27B_13 0.9800 . ?
C27_13 H27C_13 0.9800 . ?
C28_13 H28A_13 0.9900 . ?
C28_13 H28B_13 0.9900 . ?
C31_13 H31A_13 0.9800 . ?
C31_13 H31B_13 0.9800 . ?
C31_13 H31C_13 0.9800 . ?
C32_13 H32A_13 0.9800 . ?
C32_13 H32B_13 0.9800 . ?
C32_13 H32C_13 0.9800 . ?
C33_13 C34_13 1.536(13) . ?
C33_13 C35_13 1.539(13) . ?
C33_13 C36_13 1.548(13) . ?
C34_13 H34A_13 0.9800 . ?
C34_13 H34B_13 0.9800 . ?
C34_13 H34C_13 0.9800 . ?
C35_13 H35A_13 0.9800 . ?
C35_13 H35B_13 0.9800 . ?
C35_13 H35C_13 0.9800 . ?
C36_13 H36A_13 0.9800 . ?
C36_13 H36B_13 0.9800 . ?
C36_13 H36C_13 0.9800 . ?
Si30_14 O29_14 1.660(8) . ?
Si30_14 C31_14 1.872(10) . ?
Si30_14 C33_14 1.882(10) . ?
Si30_14 C32_14 1.884(9) . ?
O1_14 C2_14 1.260(9) . ?
O19_14 C18_14 1.410(10) . ?
O19_14 C20_14 1.455(10) . ?
O23_14 C22_14 1.429(10) . ?
O23_14 C24_14 1.438(10) . ?
O25_14 C21_14 1.427(10) . ?
O25_14 C24_14 1.430(10) . ?
O29_14 C28_14 1.403(11) . ?
N3_14 C4_14 1.347(10) . ?
N3_14 C2_14 1.383(10) . ?
N3_14 H3_14 0.8800 . ?
N5_14 C6_14 1.345(10) . ?
N5_14 C4_14 1.345(10) . ?
N8_14 C9_14 1.310(10) . ?
N8_14 C7_14 1.382(9) . ?
N10_14 C6_14 1.390(9) . ?
N10_14 C9_14 1.405(10) . ?
N10_14 C18_14 1.448(9) . ?
N11_14 C4_14 1.354(10) . ?
N11_14 H11A_14 0.8800 . ?
N11_14 H11B_14 0.8800 . ?
C2_14 C7_14 1.412(9) . ?
C6_14 C7_14 1.384(10) . ?
C9_14 C12_14 1.479(9) . ?
C12_14 C13_14 1.357(11) . ?
C12_14 C17_14 1.398(11) . ?
C13_14 C14_14 1.386(11) . ?
C13_14 H13_14 0.9500 . ?
C14_14 C15_14 1.386(11) . ?
C14_14 H14_14 0.9500 . ?
C15_14 C16_14 1.386(12) . ?
C15_14 H15_14 0.9500 . ?
C16_14 C17_14 1.394(11) . ?
C16_14 H16_14 0.9500 . ?
C17_14 H17_14 0.9500 . ?
C18_14 C22_14 1.544(11) . ?
C18_14 H18_14 1.0000 . ?
C20_14 C28_14 1.502(11) . ?
C20_14 C21_14 1.535(11) . ?
C20_14 H20_14 1.0000 . ?
C21_14 C22_14 1.539(11) . ?
C21_14 H21_14 1.0000 . ?
C22_14 H22_14 1.0000 . ?
C24_14 C27_14 1.501(11) . ?
C24_14 C26_14 1.517(10) . ?
C26_14 H26A_14 0.9800 . ?
C26_14 H26B_14 0.9800 . ?
C26_14 H26C_14 0.9800 . ?
C27_14 H27A_14 0.9800 . ?
C27_14 H27B_14 0.9800 . ?
C27_14 H27C_14 0.9800 . ?
C28_14 H28A_14 0.9900 . ?
C28_14 H28B_14 0.9900 . ?
C31_14 H31A_14 0.9800 . ?
C31_14 H31B_14 0.9800 . ?
C31_14 H31C_14 0.9800 . ?
C32_14 H32A_14 0.9800 . ?
C32_14 H32B_14 0.9800 . ?
C32_14 H32C_14 0.9800 . ?
C33_14 C35_14 1.533(12) . ?
C33_14 C36_14 1.542(12) . ?
C33_14 C34_14 1.548(12) . ?
C34_14 H34A_14 0.9800 . ?
C34_14 H34B_14 0.9800 . ?
C34_14 H34C_14 0.9800 . ?
C35_14 H35A_14 0.9800 . ?
C35_14 H35B_14 0.9800 . ?
C35_14 H35C_14 0.9800 . ?
C36_14 H36A_14 0.9800 . ?
C36_14 H36B_14 0.9800 . ?
C36_14 H36C_14 0.9800 . ?
Si30_15 O29_15 1.659(8) . ?
Si30_15 C31_15 1.867(9) . ?
Si30_15 C32_15 1.879(9) . ?
Si30_15 C33_15 1.880(9) . ?
O1_15 C2_15 1.265(9) . ?
O19_15 C18_15 1.408(11) . ?
O19_15 C20_15 1.440(10) . ?
O23_15 C22_15 1.414(10) . ?
O23_15 C24_15 1.434(11) . ?
O25_15 C21_15 1.410(10) . ?
O25_15 C24_15 1.428(11) . ?
O29_15 C28_15 1.406(10) . ?
N3_15 C4_15 1.350(10) . ?
N3_15 C2_15 1.377(10) . ?
N3_15 H3_15 0.8800 . ?
N5_15 C4_15 1.336(10) . ?
N5_15 C6_15 1.357(9) . ?
N8_15 C9_15 1.312(10) . ?
N8_15 C7_15 1.379(10) . ?
N10_15 C6_15 1.378(10) . ?
N10_15 C9_15 1.395(10) . ?
N10_15 C18_15 1.454(10) . ?
N11_15 C4_15 1.350(10) . ?
N11_15 H11A_15 0.8800 . ?
N11_15 H11B_15 0.8800 . ?
C2_15 C7_15 1.409(10) . ?
C6_15 C7_15 1.381(10) . ?
C9_15 C12_15 1.482(9) . ?
C12_15 C13_15 1.357(10) . ?
C12_15 C17_15 1.394(11) . ?
C13_15 C14_15 1.385(11) . ?
C13_15 H13_15 0.9500 . ?
C14_15 C15_15 1.394(12) . ?
C14_15 H14_15 0.9500 . ?
C15_15 C16_15 1.384(12) . ?
C15_15 H15_15 0.9500 . ?
C16_15 C17_15 1.382(11) . ?
C16_15 H16_15 0.9500 . ?
C17_15 H17_15 0.9500 . ?
C18_15 C22_15 1.539(10) . ?
C18_15 H18_15 1.0000 . ?
C20_15 C28_15 1.501(11) . ?
C20_15 C21_15 1.542(11) . ?
C20_15 H20_15 1.0000 . ?
C21_15 C22_15 1.540(11) . ?
C21_15 H21_15 1.0000 . ?
C22_15 H22_15 1.0000 . ?
C24_15 C27_15 1.514(12) . ?
C24_15 C26_15 1.521(11) . ?
C26_15 H26A_15 0.9800 . ?
C26_15 H26B_15 0.9800 . ?
C26_15 H26C_15 0.9800 . ?
C27_15 H27A_15 0.9800 . ?
C27_15 H27B_15 0.9800 . ?
C27_15 H27C_15 0.9800 . ?
C28_15 H28A_15 0.9900 . ?
C28_15 H28B_15 0.9900 . ?
C31_15 H31A_15 0.9800 . ?
C31_15 H31B_15 0.9800 . ?
C31_15 H31C_15 0.9800 . ?
C32_15 H32A_15 0.9800 . ?
C32_15 H32B_15 0.9800 . ?
C32_15 H32C_15 0.9800 . ?
C33_15 C34_15 1.527(11) . ?
C33_15 C36_15 1.535(11) . ?
C33_15 C35_15 1.551(12) . ?
C34_15 H34A_15 0.9800 . ?
C34_15 H34B_15 0.9800 . ?
C34_15 H34C_15 0.9800 . ?
C35_15 H35A_15 0.9800 . ?
C35_15 H35B_15 0.9800 . ?
C35_15 H35C_15 0.9800 . ?
C36_15 H36A_15 0.9800 . ?
C36_15 H36B_15 0.9800 . ?
C36_15 H36C_15 0.9800 . ?
Si30_16 O29_16 1.654(9) . ?
Si30_16 C32_16 1.876(12) . ?
Si30_16 C33_16 1.877(11) . ?
Si30_16 C31_16 1.890(12) . ?
O1_16 C2_16 1.242(10) . ?
O19_16 C20_16 1.420(11) . ?
O19_16 C18_16 1.421(11) . ?
O23_16 C22_16 1.420(10) . ?
O23_16 C24_16 1.434(11) . ?
O25_16 C21_16 1.411(10) . ?
O25_16 C24_16 1.429(11) . ?
O29_16 C28_16 1.415(11) . ?
N3_16 C4_16 1.336(10) . ?
N3_16 C2_16 1.355(10) . ?
N3_16 H3_16 0.8800 . ?
N5_16 C6_16 1.346(10) . ?
N5_16 C4_16 1.366(10) . ?
N8_16 C9_16 1.320(10) . ?
N8_16 C7_16 1.390(10) . ?
N10_16 C9_16 1.388(10) . ?
N10_16 C6_16 1.398(10) . ?
N10_16 C18_16 1.450(10) . ?
N11_16 C4_16 1.335(10) . ?
N11_16 H11A_16 0.8800 . ?
N11_16 H11B_16 0.8800 . ?
C2_16 C7_16 1.417(10) . ?
C6_16 C7_16 1.372(10) . ?
C9_16 C12_16 1.491(10) . ?
C12_16 C13_16 1.345(11) . ?
C12_16 C17_16 1.387(11) . ?
C13_16 C14_16 1.395(11) . ?
C13_16 H13_16 0.9500 . ?
C14_16 C15_16 1.386(12) . ?
C14_16 H14_16 0.9500 . ?
C15_16 C16_16 1.385(12) . ?
C15_16 H15_16 0.9500 . ?
C16_16 C17_16 1.400(11) . ?
C16_16 H16_16 0.9500 . ?
C17_16 H17_16 0.9500 . ?
C18_16 C22_16 1.540(11) . ?
C18_16 H18_16 1.0000 . ?
C20_16 C28_16 1.521(12) . ?
C20_16 C21_16 1.538(11) . ?
C20_16 H20_16 1.0000 . ?
C21_16 C22_16 1.548(11) . ?
C21_16 H21_16 1.0000 . ?
C22_16 H22_16 1.0000 . ?
C24_16 C27_16 1.508(11) . ?
C24_16 C26_16 1.517(12) . ?
C26_16 H26A_16 0.9800 . ?
C26_16 H26B_16 0.9800 . ?
C26_16 H26C_16 0.9800 . ?
C27_16 H27A_16 0.9800 . ?
C27_16 H27B_16 0.9800 . ?
C27_16 H27C_16 0.9800 . ?
C28_16 H28A_16 0.9900 . ?
C28_16 H28B_16 0.9900 . ?
C31_16 H31A_16 0.9800 . ?
C31_16 H31B_16 0.9800 . ?
C31_16 H31C_16 0.9800 . ?
C32_16 H32A_16 0.9800 . ?
C32_16 H32B_16 0.9800 . ?
C32_16 H32C_16 0.9800 . ?
C33_16 C35_16 1.543(13) . ?
C33_16 C34_16 1.543(13) . ?
C33_16 C36_16 1.545(13) . ?
C34_16 H34A_16 0.9800 . ?
C34_16 H34B_16 0.9800 . ?
C34_16 H34C_16 0.9800 . ?
C35_16 H35A_16 0.9800 . ?
C35_16 H35B_16 0.9800 . ?
C35_16 H35C_16 0.9800 . ?
C36_16 H36A_16 0.9800 . ?
C36_16 H36B_16 0.9800 . ?
C36_16 H36C_16 0.9800 . ?
O41_31 C42_31 1.243(10) . ?
C42_31 C47_31 1.441(11) . ?
C42_31 C43_31 1.459(10) . ?
C43_31 C44_31 1.364(10) . ?
C43_31 N51_31 1.451(10) . ?
C44_31 C45_31 1.371(11) . ?
C44_31 H44_31 0.9500 . ?
C45_31 C46_31 1.392(11) . ?
C45_31 N54_31 1.435(10) . ?
C46_31 C47_31 1.368(11) . ?
C46_31 H46_31 0.9500 . ?
C47_31 N48_31 1.454(11) . ?
N48_31 O49_31 1.216(12) . ?
N48_31 O50_31 1.232(12) . ?
N51_31 O53_31 1.222(11) . ?
N51_31 O52_31 1.234(11) . ?
N54_31 O56_31 1.230(11) . ?
N54_31 O55_31 1.231(11) . ?
O41_32 C42_32 1.254(11) . ?
C42_32 C47_32 1.443(11) . ?
C42_32 C43_32 1.456(11) . ?
C43_32 C44_32 1.363(11) . ?
C43_32 N51_32 1.445(11) . ?
C44_32 C45_32 1.382(11) . ?
C44_32 H44_32 0.9500 . ?
C45_32 C46_32 1.382(11) . ?
C45_32 N54_32 1.439(10) . ?
C46_32 C47_32 1.371(11) . ?
C46_32 H46_32 0.9500 . ?
C47_32 N48_32 1.456(11) . ?
N48_32 O49_32 1.230(10) . ?
N48_32 O50_32 1.242(11) . ?
N51_32 O53_32 1.211(12) . ?
N51_32 O52_32 1.228(12) . ?
N54_32 O55_32 1.236(11) . ?
N54_32 O56_32 1.242(11) . ?
O41_33 C42_33 1.249(10) . ?
C42_33 C47_33 1.448(10) . ?
C42_33 C43_33 1.458(10) . ?
C43_33 C44_33 1.374(11) . ?
C43_33 N51_33 1.453(10) . ?
C44_33 C45_33 1.379(11) . ?
C44_33 H44_33 0.9500 . ?
C45_33 C46_33 1.403(11) . ?
C45_33 N54_33 1.441(10) . ?
C46_33 C47_33 1.365(11) . ?
C46_33 H46_33 0.9500 . ?
C47_33 N48_33 1.472(10) . ?
N48_33 O49_33 1.227(10) . ?
N48_33 O50_33 1.235(10) . ?
N51_33 O53_33 1.226(10) . ?
N51_33 O52_33 1.235(10) . ?
N54_33 O56_33 1.226(11) . ?
N54_33 O55_33 1.234(11) . ?
O41_34 C42_34 1.235(11) . ?
C42_34 C43_34 1.449(12) . ?
C42_34 C47_34 1.462(11) . ?
C43_34 C44_34 1.369(12) . ?
C43_34 N51_34 1.445(11) . ?
C44_34 C45_34 1.370(12) . ?
C44_34 H44_34 0.9500 . ?
C45_34 C46_34 1.408(12) . ?
C45_34 N54_34 1.438(11) . ?
C46_34 C47_34 1.354(11) . ?
C46_34 H46_34 0.9500 . ?
C47_34 N48_34 1.457(11) . ?
N48_34 O49_34 1.229(12) . ?
N48_34 O50_34 1.232(12) . ?
N51_34 O52_34 1.233(12) . ?
N51_34 O53_34 1.237(12) . ?
N54_34 O55_34 1.241(11) . ?
N54_34 O56_34 1.253(11) . ?
C61_35 C62_35 1.510(14) . ?
C61_35 H61A_35 0.9800 . ?
C61_35 H61B_35 0.9800 . ?
C61_35 H61C_35 0.9800 . ?
C62_35 C63_35 1.524(14) . ?
C62_35 H62A_35 0.9900 . ?
C62_35 H62B_35 0.9900 . ?
C63_35 C64_35 1.522(14) . ?
C63_35 H63A_35 0.9900 . ?
C63_35 H63B_35 0.9900 . ?
C64_35 C65_35 1.521(14) . ?
C64_35 H64A_35 0.9900 . ?
C64_35 H64B_35 0.9900 . ?
C65_35 C66_35 1.522(14) . ?
C65_35 H65A_35 0.9900 . ?
C65_35 H65B_35 0.9900 . ?
C66_35 H66A_35 0.9800 . ?
C66_35 H66B_35 0.9800 . ?
C66_35 H66C_35 0.9800 . ?
C61_36 C62_36 1.516(14) . ?
C61_36 H61A_36 0.9800 . ?
C61_36 H61B_36 0.9800 . ?
C61_36 H61C_36 0.9800 . ?
C62_36 C63_36 1.521(14) . ?
C62_36 H62A_36 0.9900 . ?
C62_36 H62B_36 0.9900 . ?
C63_36 C64_36 1.526(14) . ?
C63_36 H63A_36 0.9900 . ?
C63_36 H63B_36 0.9900 . ?
C64_36 C65_36 1.515(14) . ?
C64_36 H64A_36 0.9900 . ?
C64_36 H64B_36 0.9900 . ?
C65_36 C66_36 1.518(14) . ?
C65_36 H65A_36 0.9900 . ?
C65_36 H65B_36 0.9900 . ?
C66_36 H66A_36 0.9800 . ?
C66_36 H66B_36 0.9800 . ?
C66_36 H66C_36 0.9800 . ?
C61_38 C62_38 1.529(14) . ?
C61_38 H61A_38 0.9800 . ?
C61_38 H61B_38 0.9800 . ?
C61_38 H61C_38 0.9800 . ?
C62_38 C63_38 1.515(13) . ?
C62_38 H62A_38 0.9900 . ?
C62_38 H62B_38 0.9900 . ?
C63_38 C64_38 1.518(13) . ?
C63_38 H63A_38 0.9900 . ?
C63_38 H63B_38 0.9900 . ?
C64_38 C65_38 1.508(14) . ?
C64_38 H64A_38 0.9900 . ?
C64_38 H64B_38 0.9900 . ?
C65_38 C66_38 1.520(14) . ?
C65_38 H65A_38 0.9900 . ?
C65_38 H65B_38 0.9900 . ?
C66_38 H66A_38 0.9800 . ?
C66_38 H66B_38 0.9800 . ?
C66_38 H66C_38 0.9800 . ?
C61_39 C62_39 1.524(12) . ?
C61_39 H61A_39 0.9800 . ?
C61_39 H61B_39 0.9800 . ?
C61_39 H61C_39 0.9800 . ?
C62_39 C63_39 1.522(12) . ?
C62_39 H62A_39 0.9900 . ?
C62_39 H62B_39 0.9900 . ?
C63_39 C64_39 1.490(12) . ?
C63_39 H63A_39 0.9900 . ?
C63_39 H63B_39 0.9900 . ?
C64_39 C65_39 1.509(12) . ?
C64_39 H64A_39 0.9900 . ?
C64_39 H64B_39 0.9900 . ?
C65_39 C66_39 1.507(13) . ?
C65_39 H65A_39 0.9900 . ?
C65_39 H65B_39 0.9900 . ?
C66_39 H66A_39 0.9800 . ?
C66_39 H66B_39 0.9800 . ?
C66_39 H66C_39 0.9800 . ?
C61_41 C62_41 1.519(14) . ?
C61_41 H61A_41 0.9800 . ?
C61_41 H61B_41 0.9800 . ?
C61_41 H61C_41 0.9800 . ?
C62_41 C63_41 1.524(14) . ?
C62_41 H62A_41 0.9900 . ?
C62_41 H62B_41 0.9900 . ?
C63_41 C64_41 1.514(14) . ?
C63_41 H63A_41 0.9900 . ?
C63_41 H63B_41 0.9900 . ?
C64_41 C65_41 1.521(14) . ?
C64_41 H64A_41 0.9900 . ?
C64_41 H64B_41 0.9900 . ?
C65_41 C66_41 1.524(14) . ?
C65_41 H65A_41 0.9900 . ?
C65_41 H65B_41 0.9900 . ?
C66_41 H66A_41 0.9800 . ?
C66_41 H66B_41 0.9800 . ?
C66_41 H66C_41 0.9800 . ?
C71_50 Cl72_50 1.749(14) . ?
C71_50 Cl73_50 1.752(14) . ?
C71_50 H71A_50 0.9900 . ?
C71_50 H71B_50 0.9900 . ?
C71_51 Cl72_51 1.751(14) . ?
C71_51 Cl73_51 1.751(14) . ?
C71_51 H71A_51 0.9900 . ?
C71_51 H71B_51 0.9900 . ?
C71_52 Cl72_52 1.730(13) . ?
C71_52 Cl73_52 1.747(13) . ?
C71_52 H71A_52 0.9900 . ?
C71_52 H71B_52 0.9900 . ?
C71_53 Cl72_53 1.736(13) . ?
C71_53 Cl73_53 1.742(13) . ?
C71_53 H71A_53 0.9900 . ?
C71_53 H71B_53 0.9900 . ?
C71_54 Cl72_54 1.747(14) . ?
C71_54 Cl73_54 1.753(14) . ?
C71_54 H71A_54 0.9900 . ?
C71_54 H71B_54 0.9900 . ?
C71_55 Cl72_55 1.752(14) . ?
C71_55 Cl73_55 1.754(14) . ?
C71_55 H71A_55 0.9900 . ?
C71_55 H71B_55 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_16 Ba1 O1_15 73.4(2) . . ?
O1_16 Ba1 O1_14 115.4(3) . . ?
O1_15 Ba1 O1_14 73.7(2) . . ?
O1_16 Ba1 O1_11 128.2(2) . . ?
O1_15 Ba1 O1_11 70.6(3) . . ?
O1_14 Ba1 O1_11 88.5(2) . . ?
O1_16 Ba1 O1_9 86.5(3) . . ?
O1_15 Ba1 O1_9 156.2(2) . . ?
O1_14 Ba1 O1_9 127.8(2) . . ?
O1_11 Ba1 O1_9 115.2(3) . . ?
O1_16 Ba1 O1_10 156.5(2) . . ?
O1_15 Ba1 O1_10 127.9(2) . . ?
O1_14 Ba1 O1_10 68.7(3) . . ?
O1_11 Ba1 O1_10 73.6(2) . . ?
O1_9 Ba1 O1_10 74.5(2) . . ?
O1_16 Ba1 O1_12 69.0(3) . . ?
O1_15 Ba1 O1_12 86.7(3) . . ?
O1_14 Ba1 O1_12 156.7(2) . . ?
O1_11 Ba1 O1_12 72.9(2) . . ?
O1_9 Ba1 O1_12 74.1(2) . . ?
O1_10 Ba1 O1_12 117.1(3) . . ?
O1_16 Ba1 O1_13 72.7(2) . . ?
O1_15 Ba1 O1_13 114.9(3) . . ?
O1_14 Ba1 O1_13 73.3(2) . . ?
O1_11 Ba1 O1_13 157.6(2) . . ?
O1_9 Ba1 O1_13 69.2(2) . . ?
O1_10 Ba1 O1_13 87.5(2) . . ?
O1_12 Ba1 O1_13 127.7(2) . . ?
O1_8 Ba2 O1_7 74.7(3) . . ?
O1_8 Ba2 O1_1 116.7(3) . . ?
O1_7 Ba2 O1_1 72.6(3) . . ?
O1_8 Ba2 O1_3 156.0(2) . . ?
O1_7 Ba2 O1_3 128.3(3) . . ?
O1_1 Ba2 O1_3 71.1(4) . . ?
O1_8 Ba2 O1_4 85.7(3) . . ?
O1_7 Ba2 O1_4 156.6(2) . . ?
O1_1 Ba2 O1_4 129.0(3) . . ?
O1_3 Ba2 O1_4 73.2(3) . . ?
O1_8 Ba2 O1_6 75.1(2) . . ?
O1_7 Ba2 O1_6 117.6(3) . . ?
O1_1 Ba2 O1_6 74.6(3) . . ?
O1_3 Ba2 O1_6 86.2(3) . . ?
O1_4 Ba2 O1_6 67.8(3) . . ?
O1_8 Ba2 O1_2 127.0(2) . . ?
O1_7 Ba2 O1_2 68.3(3) . . ?
O1_1 Ba2 O1_2 86.9(3) . . ?
O1_3 Ba2 O1_2 74.2(3) . . ?
O1_4 Ba2 O1_2 116.6(3) . . ?
O1_6 Ba2 O1_2 156.7(2) . . ?
O1_8 Ba2 O1_5 69.9(3) . . ?
O1_7 Ba2 O1_5 87.6(3) . . ?
O1_1 Ba2 O1_5 155.4(3) . . ?
O1_3 Ba2 O1_5 113.3(4) . . ?
O1_4 Ba2 O1_5 73.5(3) . . ?
O1_6 Ba2 O1_5 128.9(3) . . ?
O1_2 Ba2 O1_5 71.9(3) . . ?
O29_1 Si30_1 C33_1 108.3(9) . . ?
O29_1 Si30_1 C31_1 110.7(11) . . ?
C33_1 Si30_1 C31_1 112.8(9) . . ?
O29_1 Si30_1 C32_1 107.0(11) . . ?
C33_1 Si30_1 C32_1 110.2(9) . . ?
C31_1 Si30_1 C32_1 107.8(11) . . ?
C2_1 O1_1 Ba2 127.3(10) . . ?
C18_1 O19_1 C20_1 113.9(9) . . ?
C22_1 O23_1 C24_1 108.6(8) . . ?
C24_1 O25_1 C21_1 110.3(8) . . ?
C28_1 O29_1 Si30_1 118.7(11) . . ?
C2_1 N3_1 C4_1 123.8(9) . . ?
C2_1 N3_1 H3_1 118.1 . . ?
C4_1 N3_1 H3_1 118.1 . . ?
C6_1 N5_1 C4_1 111.7(9) . . ?
C9_1 N8_1 C7_1 104.6(8) . . ?
C6_1 N10_1 C9_1 106.0(7) . . ?
C6_1 N10_1 C18_1 126.1(8) . . ?
C9_1 N10_1 C18_1 127.1(8) . . ?
C4_1 N11_1 H11A_1 120.0 . . ?
C4_1 N11_1 H11B_1 120.0 . . ?
H11A_1 N11_1 H11B_1 120.0 . . ?
O1_1 C2_1 N3_1 119.4(9) . . ?
O1_1 C2_1 C7_1 127.0(9) . . ?
N3_1 C2_1 C7_1 113.5(8) . . ?
N5_1 C4_1 N11_1 117.1(9) . . ?
N5_1 C4_1 N3_1 124.3(9) . . ?
N11_1 C4_1 N3_1 118.6(9) . . ?
N5_1 C6_1 C7_1 127.7(9) . . ?
N5_1 C6_1 N10_1 125.8(9) . . ?
C7_1 C6_1 N10_1 106.2(7) . . ?
C6_1 C7_1 N8_1 110.8(8) . . ?
C6_1 C7_1 C2_1 118.7(8) . . ?
N8_1 C7_1 C2_1 130.5(9) . . ?
N8_1 C9_1 N10_1 112.3(8) . . ?
N8_1 C9_1 C12_1 123.3(9) . . ?
N10_1 C9_1 C12_1 124.2(9) . . ?
C13_1 C12_1 C17_1 121.1(9) . . ?
C13_1 C12_1 C9_1 119.8(10) . . ?
C17_1 C12_1 C9_1 119.1(10) . . ?
C12_1 C13_1 C14_1 120.8(10) . . ?
C12_1 C13_1 H13_1 119.6 . . ?
C14_1 C13_1 H13_1 119.6 . . ?
C15_1 C14_1 C13_1 119.0(11) . . ?
C15_1 C14_1 H14_1 120.5 . . ?
C13_1 C14_1 H14_1 120.5 . . ?
C16_1 C15_1 C14_1 120.3(11) . . ?
C16_1 C15_1 H15_1 119.8 . . ?
C14_1 C15_1 H15_1 119.8 . . ?
C15_1 C16_1 C17_1 119.8(11) . . ?
C15_1 C16_1 H16_1 120.1 . . ?
C17_1 C16_1 H16_1 120.1 . . ?
C16_1 C17_1 C12_1 118.9(10) . . ?
C16_1 C17_1 H17_1 120.5 . . ?
C12_1 C17_1 H17_1 120.5 . . ?
O19_1 C18_1 N10_1 110.1(10) . . ?
O19_1 C18_1 C22_1 106.4(8) . . ?
N10_1 C18_1 C22_1 113.8(9) . . ?
O19_1 C18_1 H18_1 108.8 . . ?
N10_1 C18_1 H18_1 108.8 . . ?
C22_1 C18_1 H18_1 108.8 . . ?
O19_1 C20_1 C28_1 108.1(12) . . ?
O19_1 C20_1 C21_1 107.7(9) . . ?
C28_1 C20_1 C21_1 113.3(11) . . ?
O19_1 C20_1 H20_1 109.2 . . ?
C28_1 C20_1 H20_1 109.2 . . ?
C21_1 C20_1 H20_1 109.2 . . ?
O25_1 C21_1 C22_1 104.5(8) . . ?
O25_1 C21_1 C20_1 114.6(11) . . ?
C22_1 C21_1 C20_1 104.5(8) . . ?
O25_1 C21_1 H21_1 110.9 . . ?
C22_1 C21_1 H21_1 110.9 . . ?
C20_1 C21_1 H21_1 110.9 . . ?
O23_1 C22_1 C21_1 105.9(8) . . ?
O23_1 C22_1 C18_1 112.3(10) . . ?
C21_1 C22_1 C18_1 107.5(8) . . ?
O23_1 C22_1 H22_1 110.3 . . ?
C21_1 C22_1 H22_1 110.3 . . ?
C18_1 C22_1 H22_1 110.3 . . ?
O25_1 C24_1 O23_1 104.6(8) . . ?
O25_1 C24_1 C27_1 108.8(11) . . ?
O23_1 C24_1 C27_1 108.7(10) . . ?
O25_1 C24_1 C26_1 112.2(12) . . ?
O23_1 C24_1 C26_1 109.4(11) . . ?
C27_1 C24_1 C26_1 112.8(12) . . ?
C24_1 C26_1 H26A_1 109.5 . . ?
C24_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C24_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C24_1 C27_1 H27A_1 109.5 . . ?
C24_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C24_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
O29_1 C28_1 C20_1 111.2(11) . . ?
O29_1 C28_1 H28A_1 109.4 . . ?
C20_1 C28_1 H28A_1 109.4 . . ?
O29_1 C28_1 H28B_1 109.4 . . ?
C20_1 C28_1 H28B_1 109.4 . . ?
H28A_1 C28_1 H28B_1 108.0 . . ?
Si30_1 C31_1 H31A_1 109.5 . . ?
Si30_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
Si30_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
Si30_1 C32_1 H32A_1 109.5 . . ?
Si30_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
Si30_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C35_1 C33_1 C34_1 109.3(14) . . ?
C35_1 C33_1 C36_1 110.9(14) . . ?
C34_1 C33_1 C36_1 108.5(14) . . ?
C35_1 C33_1 Si30_1 110.9(9) . . ?
C34_1 C33_1 Si30_1 108.0(10) . . ?
C36_1 C33_1 Si30_1 109.2(10) . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C33_1 C35_1 H35A_1 109.5 . . ?
C33_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C33_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C33_1 C36_1 H36A_1 109.5 . . ?
C33_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C33_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C2_2 O1_2 Ba2 133.6(8) . . ?
C18_2 O19_2 C20_2 113.2(11) . . ?
C24_2 O23_2 C22_2 110.6(9) . . ?
C24_2 O25_2 C21_2 111.7(10) . . ?
C4_2 N3_2 C2_2 124.5(9) . . ?
C4_2 N3_2 H3_2 117.8 . . ?
C2_2 N3_2 H3_2 117.8 . . ?
C6_2 N5_2 C4_2 112.0(9) . . ?
C9_2 N8_2 C7_2 104.8(8) . . ?
C6_2 N10_2 C9_2 105.0(7) . . ?
C6_2 N10_2 C18_2 128.8(9) . . ?
C9_2 N10_2 C18_2 126.1(9) . . ?
C4_2 N11_2 H11A_2 120.0 . . ?
C4_2 N11_2 H11B_2 120.0 . . ?
H11A_2 N11_2 H11B_2 120.0 . . ?
O1_2 C2_2 N3_2 121.1(9) . . ?
O1_2 C2_2 C7_2 125.0(9) . . ?
N3_2 C2_2 C7_2 113.9(8) . . ?
N11_2 C4_2 N5_2 116.3(9) . . ?
N11_2 C4_2 N3_2 120.0(9) . . ?
N5_2 C4_2 N3_2 123.7(9) . . ?
N5_2 C6_2 C7_2 128.1(8) . . ?
N5_2 C6_2 N10_2 126.1(9) . . ?
C7_2 C6_2 N10_2 105.8(7) . . ?
N8_2 C7_2 C6_2 111.2(8) . . ?
N8_2 C7_2 C2_2 130.9(9) . . ?
C6_2 C7_2 C2_2 117.7(8) . . ?
N8_2 C9_2 N10_2 113.1(8) . . ?
N8_2 C9_2 C12_2 121.9(10) . . ?
N10_2 C9_2 C12_2 124.7(9) . . ?
C13_2 C12_2 C17_2 119.7(10) . . ?
C13_2 C12_2 C9_2 118.3(11) . . ?
C17_2 C12_2 C9_2 121.7(12) . . ?
C12_2 C13_2 C14_2 121.2(12) . . ?
C12_2 C13_2 H13_2 119.4 . . ?
C14_2 C13_2 H13_2 119.4 . . ?
C15_2 C14_2 C13_2 119.2(12) . . ?
C15_2 C14_2 H14_2 120.4 . . ?
C13_2 C14_2 H14_2 120.4 . . ?
C14_2 C15_2 C16_2 120.3(12) . . ?
C14_2 C15_2 H15_2 119.9 . . ?
C16_2 C15_2 H15_2 119.9 . . ?
C15_2 C16_2 C17_2 119.2(12) . . ?
C15_2 C16_2 H16_2 120.4 . . ?
C17_2 C16_2 H16_2 120.4 . . ?
C12_2 C17_2 C16_2 120.1(12) . . ?
C12_2 C17_2 H17_2 120.0 . . ?
C16_2 C17_2 H17_2 120.0 . . ?
O19_2 C18_2 N10_2 110.3(11) . . ?
O19_2 C18_2 C22_2 105.9(10) . . ?
N10_2 C18_2 C22_2 114.2(9) . . ?
O19_2 C18_2 H18_2 108.7 . . ?
N10_2 C18_2 H18_2 108.7 . . ?
C22_2 C18_2 H18_2 108.7 . . ?
O19_2 C20_2 C28_2 106.0(12) . . ?
O19_2 C20_2 C21_2 107.1(10) . . ?
C28_2 C20_2 C21_2 117.1(14) . . ?
O19_2 C20_2 H20_2 108.8 . . ?
C28_2 C20_2 H20_2 108.8 . . ?
C21_2 C20_2 H20_2 108.8 . . ?
O25_2 C21_2 C22_2 104.0(9) . . ?
O25_2 C21_2 C20_2 113.0(13) . . ?
C22_2 C21_2 C20_2 104.8(10) . . ?
O25_2 C21_2 H21_2 111.5 . . ?
C22_2 C21_2 H21_2 111.5 . . ?
C20_2 C21_2 H21_2 111.5 . . ?
O23_2 C22_2 C21_2 105.2(9) . . ?
O23_2 C22_2 C18_2 110.4(11) . . ?
C21_2 C22_2 C18_2 105.6(9) . . ?
O23_2 C22_2 H22_2 111.8 . . ?
C21_2 C22_2 H22_2 111.8 . . ?
C18_2 C22_2 H22_2 111.8 . . ?
O23_2 C24_2 O25_2 105.8(9) . . ?
O23_2 C24_2 C27_2 112.2(14) . . ?
O25_2 C24_2 C27_2 107.6(14) . . ?
O23_2 C24_2 C26_2 110.5(15) . . ?
O25_2 C24_2 C26_2 112.8(15) . . ?
C27_2 C24_2 C26_2 107.9(15) . . ?
C24_2 C26_2 H26A_2 109.5 . . ?
C24_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C24_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C24_2 C27_2 H27A_2 109.5 . . ?
C24_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
C24_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
O29_2^a C28_2 C20_2 108.1(13) . . ?
O29_2^b C28_2 C20_2 105.4(15) . . ?
O29_2^a C28_2 H28A_2^a 110.1 . . ?
C20_2 C28_2 H28A_2^a 110.1 . . ?
O29_2^a C28_2 H28B_2^a 110.1 . . ?
C20_2 C28_2 H28B_2^a 110.1 . . ?
H28A_2^a C28_2 H28B_2^a 108.4 . . ?
O29_2^b C28_2 H28A_2^b 110.7 . . ?
C20_2 C28_2 H28A_2^b 110.7 . . ?
O29_2^b C28_2 H28B_2^b 110.7 . . ?
C20_2 C28_2 H28B_2^b 110.7 . . ?
H28A_2^b C28_2 H28B_2^b 108.8 . . ?
C28_2 O29_2^a Si30_2^a 127.7(16) . . ?
O29_2^a Si30_2^a C32_2^a 110.4(11) . . ?
O29_2^a Si30_2^a C33_2^a 105.7(9) . . ?
C32_2^a Si30_2^a C33_2^a 110.7(9) . . ?
O29_2^a Si30_2^a C31_2^a 109.9(11) . . ?
C32_2^a Si30_2^a C31_2^a 109.9(11) . . ?
C33_2^a Si30_2^a C31_2^a 110.1(9) . . ?
Si30_2^a C31_2^a H31A_2^a 109.5 . . ?
Si30_2^a C31_2^a H31B_2^a 109.5 . . ?
H31A_2^a C31_2^a H31B_2^a 109.5 . . ?
Si30_2^a C31_2^a H31C_2^a 109.5 . . ?
H31A_2^a C31_2^a H31C_2^a 109.5 . . ?
H31B_2^a C31_2^a H31C_2^a 109.5 . . ?
Si30_2^a C32_2^a H32A_2^a 109.5 . . ?
Si30_2^a C32_2^a H32B_2^a 109.5 . . ?
H32A_2^a C32_2^a H32B_2^a 109.5 . . ?
Si30_2^a C32_2^a H32C_2^a 109.5 . . ?
H32A_2^a C32_2^a H32C_2^a 109.5 . . ?
H32B_2^a C32_2^a H32C_2^a 109.5 . . ?
C34_2^a C33_2^a C35_2^a 108.7(14) . . ?
C34_2^a C33_2^a C36_2^a 108.7(14) . . ?
C35_2^a C33_2^a C36_2^a 107.8(14) . . ?
C34_2^a C33_2^a Si30_2^a 111.3(10) . . ?
C35_2^a C33_2^a Si30_2^a 110.7(9) . . ?
C36_2^a C33_2^a Si30_2^a 109.6(10) . . ?
C33_2^a C34_2^a H34A_2^a 109.5 . . ?
C33_2^a C34_2^a H34B_2^a 109.5 . . ?
H34A_2^a C34_2^a H34B_2^a 109.5 . . ?
C33_2^a C34_2^a H34C_2^a 109.5 . . ?
H34A_2^a C34_2^a H34C_2^a 109.5 . . ?
H34B_2^a C34_2^a H34C_2^a 109.5 . . ?
C33_2^a C35_2^a H35A_2^a 109.5 . . ?
C33_2^a C35_2^a H35B_2^a 109.5 . . ?
H35A_2^a C35_2^a H35B_2^a 109.5 . . ?
C33_2^a C35_2^a H35C_2^a 109.5 . . ?
H35A_2^a C35_2^a H35C_2^a 109.5 . . ?
H35B_2^a C35_2^a H35C_2^a 109.5 . . ?
C33_2^a C36_2^a H36A_2^a 109.5 . . ?
C33_2^a C36_2^a H36B_2^a 109.5 . . ?
H36A_2^a C36_2^a H36B_2^a 109.5 . . ?
C33_2^a C36_2^a H36C_2^a 109.5 . . ?
H36A_2^a C36_2^a H36C_2^a 109.5 . . ?
H36B_2^a C36_2^a H36C_2^a 109.5 . . ?
C28_2 O29_2^b Si30_2^b 131.5(17) . . ?
O29_2^b Si30_2^b C31_2^b 110.3(11) . . ?
O29_2^b Si30_2^b C33_2^b 105.7(9) . . ?
C31_2^b Si30_2^b C33_2^b 111.5(9) . . ?
O29_2^b Si30_2^b C32_2^b 108.3(12) . . ?
C31_2^b Si30_2^b C32_2^b 111.7(12) . . ?
C33_2^b Si30_2^b C32_2^b 109.2(9) . . ?
Si30_2^b C31_2^b H31D_2^b 109.5 . . ?
Si30_2^b C31_2^b H31E_2^b 109.5 . . ?
H31D_2^b C31_2^b H31E_2^b 109.5 . . ?
Si30_2^b C31_2^b H31F_2^b 109.5 . . ?
H31D_2^b C31_2^b H31F_2^b 109.5 . . ?
H31E_2^b C31_2^b H31F_2^b 109.5 . . ?
Si30_2^b C32_2^b H32D_2^b 109.5 . . ?
Si30_2^b C32_2^b H32E_2^b 109.5 . . ?
H32D_2^b C32_2^b H32E_2^b 109.5 . . ?
Si30_2^b C32_2^b H32F_2^b 109.5 . . ?
H32D_2^b C32_2^b H32F_2^b 109.5 . . ?
H32E_2^b C32_2^b H32F_2^b 109.5 . . ?
C34_2^b C33_2^b C35_2^b 107.5(14) . . ?
C34_2^b C33_2^b C36_2^b 107.6(14) . . ?
C35_2^b C33_2^b C36_2^b 109.5(14) . . ?
C34_2^b C33_2^b Si30_2^b 110.6(10) . . ?
C35_2^b C33_2^b Si30_2^b 112.4(10) . . ?
C36_2^b C33_2^b Si30_2^b 109.2(10) . . ?
C33_2^b C34_2^b H34D_2^b 109.5 . . ?
C33_2^b C34_2^b H34E_2^b 109.5 . . ?
H34D_2^b C34_2^b H34E_2^b 109.5 . . ?
C33_2^b C34_2^b H34F_2^b 109.5 . . ?
H34D_2^b C34_2^b H34F_2^b 109.5 . . ?
H34E_2^b C34_2^b H34F_2^b 109.5 . . ?
C33_2^b C35_2^b H35D_2^b 109.5 . . ?
C33_2^b C35_2^b H35E_2^b 109.5 . . ?
H35D_2^b C35_2^b H35E_2^b 109.5 . . ?
C33_2^b C35_2^b H35F_2^b 109.5 . . ?
H35D_2^b C35_2^b H35F_2^b 109.5 . . ?
H35E_2^b C35_2^b H35F_2^b 109.5 . . ?
C33_2^b C36_2^b H36D_2^b 109.5 . . ?
C33_2^b C36_2^b H36E_2^b 109.5 . . ?
H36D_2^b C36_2^b H36E_2^b 109.5 . . ?
C33_2^b C36_2^b H36F_2^b 109.5 . . ?
H36D_2^b C36_2^b H36F_2^b 109.5 . . ?
H36E_2^b C36_2^b H36F_2^b 109.5 . . ?
C2_3 O1_3 Ba2 135.1(8) . . ?
C18_3 O19_3 C20_3 112.7(9) . . ?
C24_3 O23_3 C22_3 106.9(8) . . ?
C21_3 O25_3 C24_3 108.4(8) . . ?
C4_3 N3_3 C2_3 123.3(9) . . ?
C4_3 N3_3 H3_3 118.4 . . ?
C2_3 N3_3 H3_3 118.4 . . ?
C4_3 N5_3 C6_3 111.8(8) . . ?
C9_3 N8_3 C7_3 104.7(8) . . ?
C6_3 N10_3 C9_3 106.1(7) . . ?
C6_3 N10_3 C18_3 128.4(8) . . ?
C9_3 N10_3 C18_3 125.3(8) . . ?
C4_3 N11_3 H11A_3 120.0 . . ?
C4_3 N11_3 H11B_3 120.0 . . ?
H11A_3 N11_3 H11B_3 120.0 . . ?
O1_3 C2_3 N3_3 119.5(9) . . ?
O1_3 C2_3 C7_3 126.3(9) . . ?
N3_3 C2_3 C7_3 114.1(8) . . ?
N5_3 C4_3 N11_3 118.3(9) . . ?
N5_3 C4_3 N3_3 124.9(9) . . ?
N11_3 C4_3 N3_3 116.8(9) . . ?
N5_3 C6_3 C7_3 128.2(8) . . ?
N5_3 C6_3 N10_3 126.4(8) . . ?
C7_3 C6_3 N10_3 105.4(7) . . ?
C6_3 C7_3 N8_3 111.2(7) . . ?
C6_3 C7_3 C2_3 117.6(8) . . ?
N8_3 C7_3 C2_3 131.2(8) . . ?
N8_3 C9_3 N10_3 112.6(8) . . ?
N8_3 C9_3 C12_3 123.0(8) . . ?
N10_3 C9_3 C12_3 124.5(8) . . ?
C13_3 C12_3 C17_3 121.0(9) . . ?
C13_3 C12_3 C9_3 118.7(9) . . ?
C17_3 C12_3 C9_3 120.1(10) . . ?
C12_3 C13_3 C14_3 120.4(10) . . ?
C12_3 C13_3 H13_3 119.8 . . ?
C14_3 C13_3 H13_3 119.8 . . ?
C15_3 C14_3 C13_3 118.5(11) . . ?
C15_3 C14_3 H14_3 120.7 . . ?
C13_3 C14_3 H14_3 120.7 . . ?
C16_3 C15_3 C14_3 121.4(10) . . ?
C16_3 C15_3 H15_3 119.3 . . ?
C14_3 C15_3 H15_3 119.3 . . ?
C15_3 C16_3 C17_3 119.2(11) . . ?
C15_3 C16_3 H16_3 120.4 . . ?
C17_3 C16_3 H16_3 120.4 . . ?
C16_3 C17_3 C12_3 119.4(10) . . ?
C16_3 C17_3 H17_3 120.3 . . ?
C12_3 C17_3 H17_3 120.3 . . ?
O19_3 C18_3 N10_3 111.1(9) . . ?
O19_3 C18_3 C22_3 106.9(8) . . ?
N10_3 C18_3 C22_3 113.6(9) . . ?
O19_3 C18_3 H18_3 108.3 . . ?
N10_3 C18_3 H18_3 108.3 . . ?
C22_3 C18_3 H18_3 108.3 . . ?
O19_3 C20_3 C28_3 106.1(11) . . ?
O19_3 C20_3 C21_3 107.0(9) . . ?
C28_3 C20_3 C21_3 113.3(12) . . ?
O19_3 C20_3 H20_3 110.1 . . ?
C28_3 C20_3 H20_3 110.1 . . ?
C21_3 C20_3 H20_3 110.1 . . ?
O25_3 C21_3 C22_3 105.2(8) . . ?
O25_3 C21_3 C20_3 109.8(12) . . ?
C22_3 C21_3 C20_3 105.4(9) . . ?
O25_3 C21_3 H21_3 112.0 . . ?
C22_3 C21_3 H21_3 112.0 . . ?
C20_3 C21_3 H21_3 112.0 . . ?
O23_3 C22_3 C21_3 103.2(8) . . ?
O23_3 C22_3 C18_3 107.5(9) . . ?
C21_3 C22_3 C18_3 104.8(8) . . ?
O23_3 C22_3 H22_3 113.5 . . ?
C21_3 C22_3 H22_3 113.5 . . ?
C18_3 C22_3 H22_3 113.5 . . ?
O23_3 C24_3 O25_3 102.9(8) . . ?
O23_3 C24_3 C26_3 110.0(10) . . ?
O25_3 C24_3 C26_3 109.1(12) . . ?
O23_3 C24_3 C27_3 108.1(10) . . ?
O25_3 C24_3 C27_3 108.5(11) . . ?
C26_3 C24_3 C27_3 117.2(11) . . ?
C24_3 C26_3 H26A_3 109.5 . . ?
C24_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
C24_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C24_3 C27_3 H27A_3 109.5 . . ?
C24_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
C24_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
O29_3^a C28_3 C20_3 105.5(15) . . ?
O29_3^b C28_3 C20_3 109.5(15) . . ?
O29_3^a C28_3 H28A_3^a 110.6 . . ?
C20_3 C28_3 H28A_3^a 110.6 . . ?
O29_3^a C28_3 H28B_3^a 110.6 . . ?
C20_3 C28_3 H28B_3^a 110.6 . . ?
H28A_3^a C28_3 H28B_3^a 108.8 . . ?
O29_3^b C28_3 H28A_3^b 109.8 . . ?
C20_3 C28_3 H28A_3^b 109.8 . . ?
O29_3^b C28_3 H28B_3^b 109.8 . . ?
C20_3 C28_3 H28B_3^b 109.8 . . ?
H28A_3^b C28_3 H28B_3^b 108.2 . . ?
O29_3^a Si30_3^a C32_3^a 111.8(12) . . ?
O29_3^a Si30_3^a C33_3^a 107.5(10) . . ?
C32_3^a Si30_3^a C33_3^a 111.1(10) . . ?
O29_3^a Si30_3^a C31_3^a 106.5(12) . . ?
C32_3^a Si30_3^a C31_3^a 110.5(12) . . ?
C33_3^a Si30_3^a C31_3^a 109.3(9) . . ?
C28_3 O29_3^a Si30_3^a 139(2) . . ?
Si30_3^a C31_3^a H31A_3^a 109.5 . . ?
Si30_3^a C31_3^a H31B_3^a 109.5 . . ?
H31A_3^a C31_3^a H31B_3^a 109.5 . . ?
Si30_3^a C31_3^a H31C_3^a 109.5 . . ?
H31A_3^a C31_3^a H31C_3^a 109.5 . . ?
H31B_3^a C31_3^a H31C_3^a 109.5 . . ?
Si30_3^a C32_3^a H32A_3^a 109.5 . . ?
Si30_3^a C32_3^a H32B_3^a 109.5 . . ?
H32A_3^a C32_3^a H32B_3^a 109.5 . . ?
Si30_3^a C32_3^a H32C_3^a 109.5 . . ?
H32A_3^a C32_3^a H32C_3^a 109.5 . . ?
H32B_3^a C32_3^a H32C_3^a 109.5 . . ?
C36_3^a C33_3^a C34_3^a 109.2(15) . . ?
C36_3^a C33_3^a C35_3^a 110.0(15) . . ?
C34_3^a C33_3^a C35_3^a 107.5(14) . . ?
C36_3^a C33_3^a Si30_3^a 109.5(10) . . ?
C34_3^a C33_3^a Si30_3^a 111.6(10) . . ?
C35_3^a C33_3^a Si30_3^a 109.0(10) . . ?
C33_3^a C34_3^a H34A_3^a 109.5 . . ?
C33_3^a C34_3^a H34B_3^a 109.5 . . ?
H34A_3^a C34_3^a H34B_3^a 109.5 . . ?
C33_3^a C34_3^a H34C_3^a 109.5 . . ?
H34A_3^a C34_3^a H34C_3^a 109.5 . . ?
H34B_3^a C34_3^a H34C_3^a 109.5 . . ?
C33_3^a C35_3^a H35A_3^a 109.5 . . ?
C33_3^a C35_3^a H35B_3^a 109.5 . . ?
H35A_3^a C35_3^a H35B_3^a 109.5 . . ?
C33_3^a C35_3^a H35C_3^a 109.5 . . ?
H35A_3^a C35_3^a H35C_3^a 109.5 . . ?
H35B_3^a C35_3^a H35C_3^a 109.5 . . ?
C33_3^a C36_3^a H36A_3^a 109.5 . . ?
C33_3^a C36_3^a H36B_3^a 109.5 . . ?
H36A_3^a C36_3^a H36B_3^a 109.5 . . ?
C33_3^a C36_3^a H36C_3^a 109.5 . . ?
H36A_3^a C36_3^a H36C_3^a 109.5 . . ?
H36B_3^a C36_3^a H36C_3^a 109.5 . . ?
O29_3^b Si30_3^b C33_3^b 105.8(10) . . ?
O29_3^b Si30_3^b C31_3^b 108.7(12) . . ?
C33_3^b Si30_3^b C31_3^b 110.0(9) . . ?
O29_3^b Si30_3^b C32_3^b 111.5(12) . . ?
C33_3^b Si30_3^b C32_3^b 110.9(9) . . ?
C31_3^b Si30_3^b C32_3^b 110.0(12) . . ?
C28_3 O29_3^b Si30_3^b 123.6(17) . . ?
Si30_3^b C31_3^b H31D_3^b 109.5 . . ?
Si30_3^b C31_3^b H31E_3^b 109.5 . . ?
H31D_3^b C31_3^b H31E_3^b 109.5 . . ?
Si30_3^b C31_3^b H31F_3^b 109.5 . . ?
H31D_3^b C31_3^b H31F_3^b 109.5 . . ?
H31E_3^b C31_3^b H31F_3^b 109.5 . . ?
Si30_3^b C32_3^b H32D_3^b 109.5 . . ?
Si30_3^b C32_3^b H32E_3^b 109.5 . . ?
H32D_3^b C32_3^b H32E_3^b 109.5 . . ?
Si30_3^b C32_3^b H32F_3^b 109.5 . . ?
H32D_3^b C32_3^b H32F_3^b 109.5 . . ?
H32E_3^b C32_3^b H32F_3^b 109.5 . . ?
C35_3^b C33_3^b C34_3^b 109.0(14) . . ?
C35_3^b C33_3^b C36_3^b 108.1(14) . . ?
C34_3^b C33_3^b C36_3^b 108.3(14) . . ?
C35_3^b C33_3^b Si30_3^b 110.2(10) . . ?
C34_3^b C33_3^b Si30_3^b 111.7(10) . . ?
C36_3^b C33_3^b Si30_3^b 109.5(10) . . ?
C33_3^b C34_3^b H34D_3^b 109.5 . . ?
C33_3^b C34_3^b H34E_3^b 109.5 . . ?
H34D_3^b C34_3^b H34E_3^b 109.5 . . ?
C33_3^b C34_3^b H34F_3^b 109.5 . . ?
H34D_3^b C34_3^b H34F_3^b 109.5 . . ?
H34E_3^b C34_3^b H34F_3^b 109.5 . . ?
C33_3^b C35_3^b H35D_3^b 109.5 . . ?
C33_3^b C35_3^b H35E_3^b 109.5 . . ?
H35D_3^b C35_3^b H35E_3^b 109.5 . . ?
C33_3^b C35_3^b H35F_3^b 109.5 . . ?
H35D_3^b C35_3^b H35F_3^b 109.5 . . ?
H35E_3^b C35_3^b H35F_3^b 109.5 . . ?
C33_3^b C36_3^b H36D_3^b 109.5 . . ?
C33_3^b C36_3^b H36E_3^b 109.5 . . ?
H36D_3^b C36_3^b H36E_3^b 109.5 . . ?
C33_3^b C36_3^b H36F_3^b 109.5 . . ?
H36D_3^b C36_3^b H36F_3^b 109.5 . . ?
H36E_3^b C36_3^b H36F_3^b 109.5 . . ?
C2_4 O1_4 Ba2 134.6(9) . . ?
C18_4 O19_4 C20_4 113.0(11) . . ?
C22_4 O23_4 C24_4 107.9(9) . . ?
C21_4 O25_4 C24_4 110.1(10) . . ?
C4_4 N3_4 C2_4 123.9(9) . . ?
C4_4 N3_4 H3_4 118.1 . . ?
C2_4 N3_4 H3_4 118.1 . . ?
C6_4 N5_4 C4_4 110.9(8) . . ?
C9_4 N8_4 C7_4 104.8(8) . . ?
C6_4 N10_4 C9_4 106.8(7) . . ?
C6_4 N10_4 C18_4 127.9(9) . . ?
C9_4 N10_4 C18_4 124.8(9) . . ?
C4_4 N11_4 H11A_4 120.0 . . ?
C4_4 N11_4 H11B_4 120.0 . . ?
H11A_4 N11_4 H11B_4 120.0 . . ?
O1_4 C2_4 N3_4 120.4(9) . . ?
O1_4 C2_4 C7_4 126.6(9) . . ?
N3_4 C2_4 C7_4 112.9(8) . . ?
N3_4 C4_4 N5_4 125.6(10) . . ?
N3_4 C4_4 N11_4 116.4(9) . . ?
N5_4 C4_4 N11_4 118.0(9) . . ?
N5_4 C6_4 N10_4 127.8(9) . . ?
N5_4 C6_4 C7_4 127.3(9) . . ?
N10_4 C6_4 C7_4 105.0(8) . . ?
C6_4 C7_4 N8_4 111.1(8) . . ?
C6_4 C7_4 C2_4 119.0(8) . . ?
N8_4 C7_4 C2_4 129.5(9) . . ?
N8_4 C9_4 N10_4 112.3(8) . . ?
N8_4 C9_4 C12_4 122.8(9) . . ?
N10_4 C9_4 C12_4 124.8(9) . . ?
C13_4 C12_4 C17_4 121.1(9) . . ?
C13_4 C12_4 C9_4 118.5(10) . . ?
C17_4 C12_4 C9_4 120.3(11) . . ?
C12_4 C13_4 C14_4 120.6(11) . . ?
C12_4 C13_4 H13_4 119.7 . . ?
C14_4 C13_4 H13_4 119.7 . . ?
C15_4 C14_4 C13_4 118.9(11) . . ?
C15_4 C14_4 H14_4 120.5 . . ?
C13_4 C14_4 H14_4 120.5 . . ?
C16_4 C15_4 C14_4 120.5(11) . . ?
C16_4 C15_4 H15_4 119.7 . . ?
C14_4 C15_4 H15_4 119.7 . . ?
C15_4 C16_4 C17_4 119.8(11) . . ?
C15_4 C16_4 H16_4 120.1 . . ?
C17_4 C16_4 H16_4 120.1 . . ?
C16_4 C17_4 C12_4 118.8(11) . . ?
C16_4 C17_4 H17_4 120.6 . . ?
C12_4 C17_4 H17_4 120.6 . . ?
O19_4 C18_4 N10_4 113.2(11) . . ?
O19_4 C18_4 C22_4 106.9(9) . . ?
N10_4 C18_4 C22_4 113.7(10) . . ?
O19_4 C18_4 H18_4 107.6 . . ?
N10_4 C18_4 H18_4 107.6 . . ?
C22_4 C18_4 H18_4 107.6 . . ?
O19_4 C20_4 C28_4 112.0(13) . . ?
O19_4 C20_4 C21_4 106.8(10) . . ?
C28_4 C20_4 C21_4 113.7(14) . . ?
O19_4 C20_4 H20_4 108.1 . . ?
C28_4 C20_4 H20_4 108.1 . . ?
C21_4 C20_4 H20_4 108.1 . . ?
O25_4 C21_4 C20_4 108.9(15) . . ?
O25_4 C21_4 C22_4 104.3(9) . . ?
C20_4 C21_4 C22_4 105.4(10) . . ?
O25_4 C21_4 H21_4 112.5 . . ?
C20_4 C21_4 H21_4 112.5 . . ?
C22_4 C21_4 H21_4 112.5 . . ?
O23_4 C22_4 C18_4 106.2(11) . . ?
O23_4 C22_4 C21_4 103.3(9) . . ?
C18_4 C22_4 C21_4 104.8(10) . . ?
O23_4 C22_4 H22_4 113.8 . . ?
C18_4 C22_4 H22_4 113.8 . . ?
C21_4 C22_4 H22_4 113.8 . . ?
O25_4 C24_4 O23_4 103.0(10) . . ?
O25_4 C24_4 C26_4 109.6(15) . . ?
O23_4 C24_4 C26_4 110.5(13) . . ?
O25_4 C24_4 C27_4 109.2(14) . . ?
O23_4 C24_4 C27_4 108.5(12) . . ?
C26_4 C24_4 C27_4 115.3(14) . . ?
C24_4 C26_4 H26A_4 109.5 . . ?
C24_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
C24_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
C24_4 C27_4 H27A_4 109.5 . . ?
C24_4 C27_4 H27B_4 109.5 . . ?
H27A_4 C27_4 H27B_4 109.5 . . ?
C24_4 C27_4 H27C_4 109.5 . . ?
H27A_4 C27_4 H27C_4 109.5 . . ?
H27B_4 C27_4 H27C_4 109.5 . . ?
O29_4 C28_4 C20_4 109.4(15) . . ?
O29_4 C28_4 H28A_4 109.8 . . ?
C20_4 C28_4 H28A_4 109.8 . . ?
O29_4 C28_4 H28B_4 109.8 . . ?
C20_4 C28_4 H28B_4 109.8 . . ?
H28A_4 C28_4 H28B_4 108.2 . . ?
C28_4 O29_4 Si30_4 133.5(17) . . ?
O29_4 Si30_4 C32_4 110.9(12) . . ?
O29_4 Si30_4 C33_4 105.0(9) . . ?
C32_4 Si30_4 C33_4 110.4(9) . . ?
O29_4 Si30_4 C31_4 108.7(11) . . ?
C32_4 Si30_4 C31_4 111.7(11) . . ?
C33_4 Si30_4 C31_4 109.9(9) . . ?
Si30_4 C31_4 H31A_4 109.5 . . ?
Si30_4 C31_4 H31B_4 109.5 . . ?
H31A_4 C31_4 H31B_4 109.5 . . ?
Si30_4 C31_4 H31C_4 109.5 . . ?
H31A_4 C31_4 H31C_4 109.5 . . ?
H31B_4 C31_4 H31C_4 109.5 . . ?
Si30_4 C32_4 H32A_4 109.5 . . ?
Si30_4 C32_4 H32B_4 109.5 . . ?
H32A_4 C32_4 H32B_4 109.5 . . ?
Si30_4 C32_4 H32C_4 109.5 . . ?
H32A_4 C32_4 H32C_4 109.5 . . ?
H32B_4 C32_4 H32C_4 109.5 . . ?
C36_4 C33_4 C35_4 108.4(14) . . ?
C36_4 C33_4 C34_4 107.5(14) . . ?
C35_4 C33_4 C34_4 108.8(14) . . ?
C36_4 C33_4 Si30_4 109.1(10) . . ?
C35_4 C33_4 Si30_4 111.0(10) . . ?
C34_4 C33_4 Si30_4 111.9(10) . . ?
C33_4 C34_4 H34A_4 109.5 . . ?
C33_4 C34_4 H34B_4 109.5 . . ?
H34A_4 C34_4 H34B_4 109.5 . . ?
C33_4 C34_4 H34C_4 109.5 . . ?
H34A_4 C34_4 H34C_4 109.5 . . ?
H34B_4 C34_4 H34C_4 109.5 . . ?
C33_4 C35_4 H35A_4 109.5 . . ?
C33_4 C35_4 H35B_4 109.5 . . ?
H35A_4 C35_4 H35B_4 109.5 . . ?
C33_4 C35_4 H35C_4 109.5 . . ?
H35A_4 C35_4 H35C_4 109.5 . . ?
H35B_4 C35_4 H35C_4 109.5 . . ?
C33_4 C36_4 H36A_4 109.5 . . ?
C33_4 C36_4 H36B_4 109.5 . . ?
H36A_4 C36_4 H36B_4 109.5 . . ?
C33_4 C36_4 H36C_4 109.5 . . ?
H36A_4 C36_4 H36C_4 109.5 . . ?
H36B_4 C36_4 H36C_4 109.5 . . ?
O29_5 Si30_5 C33_5 108.4(7) . . ?
O29_5 Si30_5 C32_5 109.3(9) . . ?
C33_5 Si30_5 C32_5 112.1(8) . . ?
O29_5 Si30_5 C31_5 109.1(9) . . ?
C33_5 Si30_5 C31_5 110.7(8) . . ?
C32_5 Si30_5 C31_5 107.1(10) . . ?
C2_5 O1_5 Ba2 130.4(8) . . ?
C18_5 O19_5 C20_5 113.3(8) . . ?
C22_5 O23_5 C24_5 108.9(8) . . ?
C24_5 O25_5 C21_5 109.2(8) . . ?
C28_5 O29_5 Si30_5 122.8(10) . . ?
C4_5 N3_5 C2_5 124.3(9) . . ?
C4_5 N3_5 H3_5 117.8 . . ?
C2_5 N3_5 H3_5 117.8 . . ?
C6_5 N5_5 C4_5 110.3(8) . . ?
C9_5 N8_5 C7_5 104.6(8) . . ?
C9_5 N10_5 C6_5 105.6(7) . . ?
C9_5 N10_5 C18_5 127.8(8) . . ?
C6_5 N10_5 C18_5 126.5(8) . . ?
C4_5 N11_5 H11A_5 120.0 . . ?
C4_5 N11_5 H11B_5 120.0 . . ?
H11A_5 N11_5 H11B_5 120.0 . . ?
O1_5 C2_5 N3_5 121.0(9) . . ?
O1_5 C2_5 C7_5 125.2(9) . . ?
N3_5 C2_5 C7_5 113.3(8) . . ?
N3_5 C4_5 N5_5 125.2(9) . . ?
N3_5 C4_5 N11_5 118.3(9) . . ?
N5_5 C4_5 N11_5 116.5(9) . . ?
N5_5 C6_5 C7_5 129.2(8) . . ?
N5_5 C6_5 N10_5 124.7(8) . . ?
C7_5 C6_5 N10_5 105.9(7) . . ?
N8_5 C7_5 C6_5 111.0(7) . . ?
N8_5 C7_5 C2_5 131.5(8) . . ?
C6_5 C7_5 C2_5 117.4(8) . . ?
N8_5 C9_5 N10_5 112.8(8) . . ?
N8_5 C9_5 C12_5 122.7(8) . . ?
N10_5 C9_5 C12_5 124.5(8) . . ?
C13_5 C12_5 C17_5 120.0(8) . . ?
C13_5 C12_5 C9_5 120.0(9) . . ?
C17_5 C12_5 C9_5 119.7(9) . . ?
C12_5 C13_5 C14_5 121.0(10) . . ?
C12_5 C13_5 H13_5 119.5 . . ?
C14_5 C13_5 H13_5 119.5 . . ?
C15_5 C14_5 C13_5 119.9(10) . . ?
C15_5 C14_5 H14_5 120.0 . . ?
C13_5 C14_5 H14_5 120.0 . . ?
C14_5 C15_5 C16_5 119.7(10) . . ?
C14_5 C15_5 H15_5 120.2 . . ?
C16_5 C15_5 H15_5 120.2 . . ?
C15_5 C16_5 C17_5 119.5(10) . . ?
C15_5 C16_5 H16_5 120.2 . . ?
C17_5 C16_5 H16_5 120.2 . . ?
C12_5 C17_5 C16_5 119.8(9) . . ?
C12_5 C17_5 H17_5 120.1 . . ?
C16_5 C17_5 H17_5 120.1 . . ?
O19_5 C18_5 N10_5 110.3(9) . . ?
O19_5 C18_5 C22_5 108.1(8) . . ?
N10_5 C18_5 C22_5 112.8(9) . . ?
O19_5 C18_5 H18_5 108.5 . . ?
N10_5 C18_5 H18_5 108.5 . . ?
C22_5 C18_5 H18_5 108.5 . . ?
O19_5 C20_5 C28_5 111.1(10) . . ?
O19_5 C20_5 C21_5 106.6(8) . . ?
C28_5 C20_5 C21_5 112.0(9) . . ?
O19_5 C20_5 H20_5 109.0 . . ?
C28_5 C20_5 H20_5 109.0 . . ?
C21_5 C20_5 H20_5 109.0 . . ?
O25_5 C21_5 C22_5 105.9(8) . . ?
O25_5 C21_5 C20_5 111.9(10) . . ?
C22_5 C21_5 C20_5 106.0(8) . . ?
O25_5 C21_5 H21_5 111.0 . . ?
C22_5 C21_5 H21_5 111.0 . . ?
C20_5 C21_5 H21_5 111.0 . . ?
O23_5 C22_5 C21_5 105.9(8) . . ?
O23_5 C22_5 C18_5 110.5(9) . . ?
C21_5 C22_5 C18_5 105.6(8) . . ?
O23_5 C22_5 H22_5 111.5 . . ?
C21_5 C22_5 H22_5 111.5 . . ?
C18_5 C22_5 H22_5 111.5 . . ?
O25_5 C24_5 O23_5 109.0(8) . . ?
O25_5 C24_5 C26_5 111.7(14) . . ?
O23_5 C24_5 C26_5 116.4(13) . . ?
O25_5 C24_5 C27_5 104.2(14) . . ?
O23_5 C24_5 C27_5 106.5(13) . . ?
C26_5 C24_5 C27_5 108.2(15) . . ?
C24_5 C26_5 H26A_5 109.5 . . ?
C24_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
C24_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
C24_5 C27_5 H27A_5 109.5 . . ?
C24_5 C27_5 H27B_5 109.5 . . ?
H27A_5 C27_5 H27B_5 109.5 . . ?
C24_5 C27_5 H27C_5 109.5 . . ?
H27A_5 C27_5 H27C_5 109.5 . . ?
H27B_5 C27_5 H27C_5 109.5 . . ?
O29_5 C28_5 C20_5 109.8(10) . . ?
O29_5 C28_5 H28A_5 109.7 . . ?
C20_5 C28_5 H28A_5 109.7 . . ?
O29_5 C28_5 H28B_5 109.7 . . ?
C20_5 C28_5 H28B_5 109.7 . . ?
H28A_5 C28_5 H28B_5 108.2 . . ?
Si30_5 C31_5 H31A_5 109.5 . . ?
Si30_5 C31_5 H31B_5 109.5 . . ?
H31A_5 C31_5 H31B_5 109.5 . . ?
Si30_5 C31_5 H31C_5 109.5 . . ?
H31A_5 C31_5 H31C_5 109.5 . . ?
H31B_5 C31_5 H31C_5 109.5 . . ?
Si30_5 C32_5 H32A_5 109.5 . . ?
Si30_5 C32_5 H32B_5 109.5 . . ?
H32A_5 C32_5 H32B_5 109.5 . . ?
Si30_5 C32_5 H32C_5 109.5 . . ?
H32A_5 C32_5 H32C_5 109.5 . . ?
H32B_5 C32_5 H32C_5 109.5 . . ?
C34_5 C33_5 C35_5 109.4(14) . . ?
C34_5 C33_5 C36_5 110.2(13) . . ?
C35_5 C33_5 C36_5 108.6(13) . . ?
C34_5 C33_5 Si30_5 110.0(9) . . ?
C35_5 C33_5 Si30_5 109.0(9) . . ?
C36_5 C33_5 Si30_5 109.6(9) . . ?
C33_5 C34_5 H34A_5 109.5 . . ?
C33_5 C34_5 H34B_5 109.5 . . ?
H34A_5 C34_5 H34B_5 109.5 . . ?
C33_5 C34_5 H34C_5 109.5 . . ?
H34A_5 C34_5 H34C_5 109.5 . . ?
H34B_5 C34_5 H34C_5 109.5 . . ?
C33_5 C35_5 H35A_5 109.5 . . ?
C33_5 C35_5 H35B_5 109.5 . . ?
H35A_5 C35_5 H35B_5 109.5 . . ?
C33_5 C35_5 H35C_5 109.5 . . ?
H35A_5 C35_5 H35C_5 109.5 . . ?
H35B_5 C35_5 H35C_5 109.5 . . ?
C33_5 C36_5 H36A_5 109.5 . . ?
C33_5 C36_5 H36B_5 109.5 . . ?
H36A_5 C36_5 H36B_5 109.5 . . ?
C33_5 C36_5 H36C_5 109.5 . . ?
H36A_5 C36_5 H36C_5 109.5 . . ?
H36B_5 C36_5 H36C_5 109.5 . . ?
O29_6 Si30_6 C33_6 109.1(9) . . ?
O29_6 Si30_6 C32_6 110.4(11) . . ?
C33_6 Si30_6 C32_6 112.0(9) . . ?
O29_6 Si30_6 C31_6 108.9(11) . . ?
C33_6 Si30_6 C31_6 108.5(9) . . ?
C32_6 Si30_6 C31_6 107.9(11) . . ?
C2_6 O1_6 Ba2 129.9(8) . . ?
C18_6 O19_6 C20_6 111.4(9) . . ?
C22_6 O23_6 C24_6 108.2(9) . . ?
C21_6 O25_6 C24_6 102.9(9) . . ?
C28_6 O29_6 Si30_6 143.3(12) . . ?
C4_6 N3_6 C2_6 123.7(8) . . ?
C4_6 N3_6 H3_6 118.1 . . ?
C2_6 N3_6 H3_6 118.1 . . ?
C6_6 N5_6 C4_6 112.2(8) . . ?
C9_6 N8_6 C7_6 106.0(8) . . ?
C9_6 N10_6 C6_6 106.1(7) . . ?
C9_6 N10_6 C18_6 126.7(8) . . ?
C6_6 N10_6 C18_6 127.2(8) . . ?
C4_6 N11_6 H11A_6 120.0 . . ?
C4_6 N11_6 H11B_6 120.0 . . ?
H11A_6 N11_6 H11B_6 120.0 . . ?
O1_6 C2_6 N3_6 120.6(8) . . ?
O1_6 C2_6 C7_6 124.9(8) . . ?
N3_6 C2_6 C7_6 114.2(8) . . ?
N5_6 C4_6 N11_6 118.1(8) . . ?
N5_6 C4_6 N3_6 124.2(8) . . ?
N11_6 C4_6 N3_6 117.7(8) . . ?
N5_6 C6_6 C7_6 128.1(8) . . ?
N5_6 C6_6 N10_6 125.9(8) . . ?
C7_6 C6_6 N10_6 106.0(7) . . ?
C6_6 C7_6 N8_6 110.3(7) . . ?
C6_6 C7_6 C2_6 117.4(8) . . ?
N8_6 C7_6 C2_6 132.3(8) . . ?
N8_6 C9_6 N10_6 111.7(7) . . ?
N8_6 C9_6 C12_6 122.4(8) . . ?
N10_6 C9_6 C12_6 125.8(8) . . ?
C13_6 C12_6 C17_6 119.1(9) . . ?
C13_6 C12_6 C9_6 119.3(10) . . ?
C17_6 C12_6 C9_6 121.5(10) . . ?
C12_6 C13_6 C14_6 122.0(10) . . ?
C12_6 C13_6 H13_6 119.0 . . ?
C14_6 C13_6 H13_6 119.0 . . ?
C15_6 C14_6 C13_6 119.2(10) . . ?
C15_6 C14_6 H14_6 120.4 . . ?
C13_6 C14_6 H14_6 120.4 . . ?
C16_6 C15_6 C14_6 119.3(10) . . ?
C16_6 C15_6 H15_6 120.3 . . ?
C14_6 C15_6 H15_6 120.3 . . ?
C15_6 C16_6 C17_6 120.5(10) . . ?
C15_6 C16_6 H16_6 119.7 . . ?
C17_6 C16_6 H16_6 119.7 . . ?
C16_6 C17_6 C12_6 119.4(10) . . ?
C16_6 C17_6 H17_6 120.3 . . ?
C12_6 C17_6 H17_6 120.3 . . ?
O19_6 C18_6 N10_6 107.9(10) . . ?
O19_6 C18_6 C22_6 110.3(8) . . ?
N10_6 C18_6 C22_6 116.8(9) . . ?
O19_6 C18_6 H18_6 107.1 . . ?
N10_6 C18_6 H18_6 107.1 . . ?
C22_6 C18_6 H18_6 107.1 . . ?
O19_6 C20_6 C28_6 107.0(10) . . ?
O19_6 C20_6 C21_6 105.4(9) . . ?
C28_6 C20_6 C21_6 115.4(13) . . ?
O19_6 C20_6 H20_6 109.6 . . ?
C28_6 C20_6 H20_6 109.6 . . ?
C21_6 C20_6 H20_6 109.6 . . ?
O25_6 C21_6 C20_6 105.9(11) . . ?
O25_6 C21_6 C22_6 102.6(9) . . ?
C20_6 C21_6 C22_6 106.5(9) . . ?
O25_6 C21_6 H21_6 113.6 . . ?
C20_6 C21_6 H21_6 113.6 . . ?
C22_6 C21_6 H21_6 113.6 . . ?
O23_6 C22_6 C18_6 113.8(10) . . ?
O23_6 C22_6 C21_6 103.7(8) . . ?
C18_6 C22_6 C21_6 102.1(9) . . ?
O23_6 C22_6 H22_6 112.2 . . ?
C18_6 C22_6 H22_6 112.2 . . ?
C21_6 C22_6 H22_6 112.2 . . ?
O25_6 C24_6 O23_6 105.1(9) . . ?
O25_6 C24_6 C27_6 107.2(12) . . ?
O23_6 C24_6 C27_6 109.8(11) . . ?
O25_6 C24_6 C26_6 107.6(14) . . ?
O23_6 C24_6 C26_6 112.2(13) . . ?
C27_6 C24_6 C26_6 114.4(14) . . ?
C24_6 C26_6 H26A_6 109.5 . . ?
C24_6 C26_6 H26B_6 109.5 . . ?
H26A_6 C26_6 H26B_6 109.5 . . ?
C24_6 C26_6 H26C_6 109.5 . . ?
H26A_6 C26_6 H26C_6 109.5 . . ?
H26B_6 C26_6 H26C_6 109.5 . . ?
C24_6 C27_6 H27A_6 109.5 . . ?
C24_6 C27_6 H27B_6 109.5 . . ?
H27A_6 C27_6 H27B_6 109.5 . . ?
C24_6 C27_6 H27C_6 109.5 . . ?
H27A_6 C27_6 H27C_6 109.5 . . ?
H27B_6 C27_6 H27C_6 109.5 . . ?
O29_6 C28_6 C20_6 108.9(11) . . ?
O29_6 C28_6 H28A_6 109.9 . . ?
C20_6 C28_6 H28A_6 109.9 . . ?
O29_6 C28_6 H28B_6 109.9 . . ?
C20_6 C28_6 H28B_6 109.9 . . ?
H28A_6 C28_6 H28B_6 108.3 . . ?
Si30_6 C31_6 H31A_6 109.5 . . ?
Si30_6 C31_6 H31B_6 109.5 . . ?
H31A_6 C31_6 H31B_6 109.5 . . ?
Si30_6 C31_6 H31C_6 109.5 . . ?
H31A_6 C31_6 H31C_6 109.5 . . ?
H31B_6 C31_6 H31C_6 109.5 . . ?
Si30_6 C32_6 H32A_6 109.5 . . ?
Si30_6 C32_6 H32B_6 109.5 . . ?
H32A_6 C32_6 H32B_6 109.5 . . ?
Si30_6 C32_6 H32C_6 109.5 . . ?
H32A_6 C32_6 H32C_6 109.5 . . ?
H32B_6 C32_6 H32C_6 109.5 . . ?
C35_6 C33_6 C36_6 107.2(14) . . ?
C35_6 C33_6 C34_6 107.5(14) . . ?
C36_6 C33_6 C34_6 111.9(14) . . ?
C35_6 C33_6 Si30_6 108.5(10) . . ?
C36_6 C33_6 Si30_6 110.8(10) . . ?
C34_6 C33_6 Si30_6 110.8(9) . . ?
C33_6 C34_6 H34A_6 109.5 . . ?
C33_6 C34_6 H34B_6 109.5 . . ?
H34A_6 C34_6 H34B_6 109.5 . . ?
C33_6 C34_6 H34C_6 109.5 . . ?
H34A_6 C34_6 H34C_6 109.5 . . ?
H34B_6 C34_6 H34C_6 109.5 . . ?
C33_6 C35_6 H35A_6 109.5 . . ?
C33_6 C35_6 H35B_6 109.5 . . ?
H35A_6 C35_6 H35B_6 109.5 . . ?
C33_6 C35_6 H35C_6 109.5 . . ?
H35A_6 C35_6 H35C_6 109.5 . . ?
H35B_6 C35_6 H35C_6 109.5 . . ?
C33_6 C36_6 H36A_6 109.5 . . ?
C33_6 C36_6 H36B_6 109.5 . . ?
H36A_6 C36_6 H36B_6 109.5 . . ?
C33_6 C36_6 H36C_6 109.5 . . ?
H36A_6 C36_6 H36C_6 109.5 . . ?
H36B_6 C36_6 H36C_6 109.5 . . ?
O29_7 Si30_7 C31_7 111.4(11) . . ?
O29_7 Si30_7 C33_7 105.2(9) . . ?
C31_7 Si30_7 C33_7 110.9(9) . . ?
O29_7 Si30_7 C32_7 108.4(12) . . ?
C31_7 Si30_7 C32_7 110.3(12) . . ?
C33_7 Si30_7 C32_7 110.5(9) . . ?
C2_7 O1_7 Ba2 130.3(8) . . ?
C18_7 O19_7 C20_7 112.3(11) . . ?
C22_7 O23_7 C24_7 109.6(11) . . ?
C21_7 O25_7 C24_7 111.3(11) . . ?
C28_7 O29_7 Si30_7 128.4(17) . . ?
C4_7 N3_7 C2_7 126.1(9) . . ?
C4_7 N3_7 H3_7 117.0 . . ?
C2_7 N3_7 H3_7 117.0 . . ?
C4_7 N5_7 C6_7 111.7(9) . . ?
C9_7 N8_7 C7_7 105.6(8) . . ?
C6_7 N10_7 C9_7 105.6(7) . . ?
C6_7 N10_7 C18_7 130.0(9) . . ?
C9_7 N10_7 C18_7 124.2(9) . . ?
C4_7 N11_7 H11A_7 120.0 . . ?
C4_7 N11_7 H11B_7 120.0 . . ?
H11A_7 N11_7 H11B_7 120.0 . . ?
O1_7 C2_7 N3_7 121.1(8) . . ?
O1_7 C2_7 C7_7 126.6(9) . . ?
N3_7 C2_7 C7_7 112.3(8) . . ?
N11_7 C4_7 N3_7 116.9(10) . . ?
N11_7 C4_7 N5_7 119.3(10) . . ?
N3_7 C4_7 N5_7 123.2(10) . . ?
N5_7 C6_7 C7_7 128.0(9) . . ?
N5_7 C6_7 N10_7 126.0(9) . . ?
C7_7 C6_7 N10_7 106.0(7) . . ?
C6_7 C7_7 N8_7 110.9(7) . . ?
C6_7 C7_7 C2_7 118.3(8) . . ?
N8_7 C7_7 C2_7 130.9(9) . . ?
N8_7 C9_7 N10_7 112.0(8) . . ?
N8_7 C9_7 C12_7 122.2(9) . . ?
N10_7 C9_7 C12_7 125.8(9) . . ?
C13_7 C12_7 C17_7 120.0(9) . . ?
C13_7 C12_7 C9_7 117.9(9) . . ?
C17_7 C12_7 C9_7 122.1(10) . . ?
C12_7 C13_7 C14_7 121.6(10) . . ?
C12_7 C13_7 H13_7 119.2 . . ?
C14_7 C13_7 H13_7 119.2 . . ?
C15_7 C14_7 C13_7 118.6(11) . . ?
C15_7 C14_7 H14_7 120.7 . . ?
C13_7 C14_7 H14_7 120.7 . . ?
C16_7 C15_7 C14_7 120.5(10) . . ?
C16_7 C15_7 H15_7 119.8 . . ?
C14_7 C15_7 H15_7 119.8 . . ?
C15_7 C16_7 C17_7 119.5(11) . . ?
C15_7 C16_7 H16_7 120.2 . . ?
C17_7 C16_7 H16_7 120.2 . . ?
C16_7 C17_7 C12_7 119.7(10) . . ?
C16_7 C17_7 H17_7 120.2 . . ?
C12_7 C17_7 H17_7 120.2 . . ?
O19_7 C18_7 N10_7 109.8(11) . . ?
O19_7 C18_7 C22_7 107.2(10) . . ?
N10_7 C18_7 C22_7 114.1(10) . . ?
O19_7 C18_7 H18_7 108.5 . . ?
N10_7 C18_7 H18_7 108.5 . . ?
C22_7 C18_7 H18_7 108.5 . . ?
O19_7 C20_7 C28_7 109.0(16) . . ?
O19_7 C20_7 C21_7 108.1(11) . . ?
C28_7 C20_7 C21_7 110.0(13) . . ?
O19_7 C20_7 H20_7 109.9 . . ?
C28_7 C20_7 H20_7 109.9 . . ?
C21_7 C20_7 H20_7 109.9 . . ?
O25_7 C21_7 C22_7 104.7(10) . . ?
O25_7 C21_7 C20_7 111.3(15) . . ?
C22_7 C21_7 C20_7 103.9(10) . . ?
O25_7 C21_7 H21_7 112.1 . . ?
C22_7 C21_7 H21_7 112.1 . . ?
C20_7 C21_7 H21_7 112.1 . . ?
O23_7 C22_7 C21_7 106.4(9) . . ?
O23_7 C22_7 C18_7 112.3(13) . . ?
C21_7 C22_7 C18_7 107.1(10) . . ?
O23_7 C22_7 H22_7 110.3 . . ?
C21_7 C22_7 H22_7 110.3 . . ?
C18_7 C22_7 H22_7 110.3 . . ?
O25_7 C24_7 O23_7 106.3(10) . . ?
O25_7 C24_7 C27_7 110.8(16) . . ?
O23_7 C24_7 C27_7 109.5(13) . . ?
O25_7 C24_7 C26_7 111.1(16) . . ?
O23_7 C24_7 C26_7 107.5(14) . . ?
C27_7 C24_7 C26_7 111.4(15) . . ?
C24_7 C26_7 H26A_7 109.5 . . ?
C24_7 C26_7 H26B_7 109.5 . . ?
H26A_7 C26_7 H26B_7 109.5 . . ?
C24_7 C26_7 H26C_7 109.5 . . ?
H26A_7 C26_7 H26C_7 109.5 . . ?
H26B_7 C26_7 H26C_7 109.5 . . ?
C24_7 C27_7 H27A_7 109.5 . . ?
C24_7 C27_7 H27B_7 109.5 . . ?
H27A_7 C27_7 H27B_7 109.5 . . ?
C24_7 C27_7 H27C_7 109.5 . . ?
H27A_7 C27_7 H27C_7 109.5 . . ?
H27B_7 C27_7 H27C_7 109.5 . . ?
O29_7 C28_7 C20_7 109.9(15) . . ?
O29_7 C28_7 H28A_7 109.7 . . ?
C20_7 C28_7 H28A_7 109.7 . . ?
O29_7 C28_7 H28B_7 109.7 . . ?
C20_7 C28_7 H28B_7 109.7 . . ?
H28A_7 C28_7 H28B_7 108.2 . . ?
Si30_7 C31_7 H31A_7 109.5 . . ?
Si30_7 C31_7 H31B_7 109.5 . . ?
H31A_7 C31_7 H31B_7 109.5 . . ?
Si30_7 C31_7 H31C_7 109.5 . . ?
H31A_7 C31_7 H31C_7 109.5 . . ?
H31B_7 C31_7 H31C_7 109.5 . . ?
Si30_7 C32_7 H32A_7 109.5 . . ?
Si30_7 C32_7 H32B_7 109.5 . . ?
H32A_7 C32_7 H32B_7 109.5 . . ?
Si30_7 C32_7 H32C_7 109.5 . . ?
H32A_7 C32_7 H32C_7 109.5 . . ?
H32B_7 C32_7 H32C_7 109.5 . . ?
C34_7 C33_7 C35_7 109.4(14) . . ?
C34_7 C33_7 C36_7 108.8(14) . . ?
C35_7 C33_7 C36_7 107.2(14) . . ?
C34_7 C33_7 Si30_7 110.7(10) . . ?
C35_7 C33_7 Si30_7 111.6(10) . . ?
C36_7 C33_7 Si30_7 109.1(10) . . ?
C33_7 C34_7 H34A_7 109.5 . . ?
C33_7 C34_7 H34B_7 109.5 . . ?
H34A_7 C34_7 H34B_7 109.5 . . ?
C33_7 C34_7 H34C_7 109.5 . . ?
H34A_7 C34_7 H34C_7 109.5 . . ?
H34B_7 C34_7 H34C_7 109.5 . . ?
C33_7 C35_7 H35A_7 109.5 . . ?
C33_7 C35_7 H35B_7 109.5 . . ?
H35A_7 C35_7 H35B_7 109.5 . . ?
C33_7 C35_7 H35C_7 109.5 . . ?
H35A_7 C35_7 H35C_7 109.5 . . ?
H35B_7 C35_7 H35C_7 109.5 . . ?
C33_7 C36_7 H36A_7 109.5 . . ?
C33_7 C36_7 H36B_7 109.5 . . ?
H36A_7 C36_7 H36B_7 109.5 . . ?
C33_7 C36_7 H36C_7 109.5 . . ?
H36A_7 C36_7 H36C_7 109.5 . . ?
H36B_7 C36_7 H36C_7 109.5 . . ?
C2_8 O1_8 Ba2 130.6(7) . . ?
C18_8 O19_8 C20_8 111.6(8) . . ?
C22_8 O23_8 C24_8 104.7(7) . . ?
C24_8 O25_8 C21_8 107.2(7) . . ?
C4_8 N3_8 C2_8 125.4(9) . . ?
C4_8 N3_8 H3_8 117.3 . . ?
C2_8 N3_8 H3_8 117.3 . . ?
C4_8 N5_8 C6_8 110.9(8) . . ?
C9_8 N8_8 C7_8 104.8(7) . . ?
C6_8 N10_8 C9_8 105.5(7) . . ?
C6_8 N10_8 C18_8 128.3(7) . . ?
C9_8 N10_8 C18_8 125.8(7) . . ?
C4_8 N11_8 H11A_8 120.0 . . ?
C4_8 N11_8 H11B_8 120.0 . . ?
H11A_8 N11_8 H11B_8 120.0 . . ?
O1_8 C2_8 N3_8 120.8(8) . . ?
O1_8 C2_8 C7_8 126.9(8) . . ?
N3_8 C2_8 C7_8 112.2(8) . . ?
N5_8 C4_8 N3_8 124.8(9) . . ?
N5_8 C4_8 N11_8 117.3(8) . . ?
N3_8 C4_8 N11_8 117.9(9) . . ?
N5_8 C6_8 C7_8 128.3(8) . . ?
N5_8 C6_8 N10_8 125.4(8) . . ?
C7_8 C6_8 N10_8 106.2(7) . . ?
C6_8 C7_8 N8_8 110.9(7) . . ?
C6_8 C7_8 C2_8 118.0(8) . . ?
N8_8 C7_8 C2_8 131.1(8) . . ?
N8_8 C9_8 N10_8 112.4(7) . . ?
N8_8 C9_8 C12_8 121.1(8) . . ?
N10_8 C9_8 C12_8 126.1(8) . . ?
C13_8 C12_8 C17_8 120.2(9) . . ?
C13_8 C12_8 C9_8 118.8(9) . . ?
C17_8 C12_8 C9_8 120.8(10) . . ?
C12_8 C13_8 C14_8 121.7(10) . . ?
C12_8 C13_8 H13_8 119.2 . . ?
C14_8 C13_8 H13_8 119.2 . . ?
C15_8 C14_8 C13_8 119.2(10) . . ?
C15_8 C14_8 H14_8 120.4 . . ?
C13_8 C14_8 H14_8 120.4 . . ?
C16_8 C15_8 C14_8 118.8(11) . . ?
C16_8 C15_8 H15_8 120.6 . . ?
C14_8 C15_8 H15_8 120.6 . . ?
C15_8 C16_8 C17_8 121.3(11) . . ?
C15_8 C16_8 H16_8 119.4 . . ?
C17_8 C16_8 H16_8 119.4 . . ?
C12_8 C17_8 C16_8 118.7(10) . . ?
C12_8 C17_8 H17_8 120.6 . . ?
C16_8 C17_8 H17_8 120.6 . . ?
O19_8 C18_8 N10_8 112.2(9) . . ?
O19_8 C18_8 C22_8 105.0(7) . . ?
N10_8 C18_8 C22_8 114.5(8) . . ?
O19_8 C18_8 H18_8 108.3 . . ?
N10_8 C18_8 H18_8 108.3 . . ?
C22_8 C18_8 H18_8 108.3 . . ?
O19_8 C20_8 C28_8 111.2(10) . . ?
O19_8 C20_8 C21_8 105.9(8) . . ?
C28_8 C20_8 C21_8 114.5(10) . . ?
O19_8 C20_8 H20_8 108.3 . . ?
C28_8 C20_8 H20_8 108.3 . . ?
C21_8 C20_8 H20_8 108.3 . . ?
O25_8 C21_8 C22_8 105.2(8) . . ?
O25_8 C21_8 C20_8 110.1(9) . . ?
C22_8 C21_8 C20_8 105.0(8) . . ?
O25_8 C21_8 H21_8 112.0 . . ?
C22_8 C21_8 H21_8 112.0 . . ?
C20_8 C21_8 H21_8 112.0 . . ?
O23_8 C22_8 C21_8 104.8(7) . . ?
O23_8 C22_8 C18_8 108.8(8) . . ?
C21_8 C22_8 C18_8 105.4(8) . . ?
O23_8 C22_8 H22_8 112.4 . . ?
C21_8 C22_8 H22_8 112.4 . . ?
C18_8 C22_8 H22_8 112.4 . . ?
O25_8 C24_8 O23_8 105.0(7) . . ?
O25_8 C24_8 C26_8 109.0(10) . . ?
O23_8 C24_8 C26_8 109.2(9) . . ?
O25_8 C24_8 C27_8 110.7(9) . . ?
O23_8 C24_8 C27_8 108.4(8) . . ?
C26_8 C24_8 C27_8 114.1(10) . . ?
C24_8 C26_8 H26A_8 109.5 . . ?
C24_8 C26_8 H26B_8 109.5 . . ?
H26A_8 C26_8 H26B_8 109.5 . . ?
C24_8 C26_8 H26C_8 109.5 . . ?
H26A_8 C26_8 H26C_8 109.5 . . ?
H26B_8 C26_8 H26C_8 109.5 . . ?
C24_8 C27_8 H27A_8 109.5 . . ?
C24_8 C27_8 H27B_8 109.5 . . ?
H27A_8 C27_8 H27B_8 109.5 . . ?
C24_8 C27_8 H27C_8 109.5 . . ?
H27A_8 C27_8 H27C_8 109.5 . . ?
H27B_8 C27_8 H27C_8 109.5 . . ?
O29_8^a C28_8 C20_8 106.3(13) . . ?
O29_8^b C28_8 C20_8 112.8(13) . . ?
O29_8^a C28_8 H28A_8^a 110.5 . . ?
C20_8 C28_8 H28A_8^a 110.5 . . ?
O29_8^a C28_8 H28B_8^a 110.5 . . ?
C20_8 C28_8 H28B_8^a 110.5 . . ?
H28A_8^a C28_8 H28B_8^a 108.7 . . ?
O29_8^b C28_8 H28A_8^b 109.0 . . ?
C20_8 C28_8 H28A_8^b 109.0 . . ?
O29_8^b C28_8 H28B_8^b 109.0 . . ?
C20_8 C28_8 H28B_8^b 109.0 . . ?
H28A_8^b C28_8 H28B_8^b 107.8 . . ?
O29_8^a Si30_8^a C32_8^a 113.3(10) . . ?
O29_8^a Si30_8^a C33_8^a 105.7(9) . . ?
C32_8^a Si30_8^a C33_8^a 110.6(9) . . ?
O29_8^a Si30_8^a C31_8^a 108.4(12) . . ?
C32_8^a Si30_8^a C31_8^a 109.7(11) . . ?
C33_8^a Si30_8^a C31_8^a 109.0(9) . . ?
C28_8 O29_8^a Si30_8^a 131.2(16) . . ?
Si30_8^a C31_8^a H31A_8^a 109.5 . . ?
Si30_8^a C31_8^a H31B_8^a 109.5 . . ?
H31A_8^a C31_8^a H31B_8^a 109.5 . . ?
Si30_8^a C31_8^a H31C_8^a 109.5 . . ?
H31A_8^a C31_8^a H31C_8^a 109.5 . . ?
H31B_8^a C31_8^a H31C_8^a 109.5 . . ?
Si30_8^a C32_8^a H32A_8^a 109.5 . . ?
Si30_8^a C32_8^a H32B_8^a 109.5 . . ?
H32A_8^a C32_8^a H32B_8^a 109.5 . . ?
Si30_8^a C32_8^a H32C_8^a 109.5 . . ?
H32A_8^a C32_8^a H32C_8^a 109.5 . . ?
H32B_8^a C32_8^a H32C_8^a 109.5 . . ?
C35_8^a C33_8^a C34_8^a 109.1(14) . . ?
C35_8^a C33_8^a C36_8^a 107.7(14) . . ?
C34_8^a C33_8^a C36_8^a 107.4(14) . . ?
C35_8^a C33_8^a Si30_8^a 109.9(9) . . ?
C34_8^a C33_8^a Si30_8^a 112.3(10) . . ?
C36_8^a C33_8^a Si30_8^a 110.2(10) . . ?
C33_8^a C34_8^a H34A_8^a 109.5 . . ?
C33_8^a C34_8^a H34B_8^a 109.5 . . ?
H34A_8^a C34_8^a H34B_8^a 109.5 . . ?
C33_8^a C34_8^a H34C_8^a 109.5 . . ?
H34A_8^a C34_8^a H34C_8^a 109.5 . . ?
H34B_8^a C34_8^a H34C_8^a 109.5 . . ?
C33_8^a C35_8^a H35A_8^a 109.5 . . ?
C33_8^a C35_8^a H35B_8^a 109.5 . . ?
H35A_8^a C35_8^a H35B_8^a 109.5 . . ?
C33_8^a C35_8^a H35C_8^a 109.5 . . ?
H35A_8^a C35_8^a H35C_8^a 109.5 . . ?
H35B_8^a C35_8^a H35C_8^a 109.5 . . ?
C33_8^a C36_8^a H36A_8^a 109.5 . . ?
C33_8^a C36_8^a H36B_8^a 109.5 . . ?
H36A_8^a C36_8^a H36B_8^a 109.5 . . ?
C33_8^a C36_8^a H36C_8^a 109.5 . . ?
H36A_8^a C36_8^a H36C_8^a 109.5 . . ?
H36B_8^a C36_8^a H36C_8^a 109.5 . . ?
O29_8^b Si30_8^b C33_8^b 106.9(9) . . ?
O29_8^b Si30_8^b C32_8^b 110.6(12) . . ?
C33_8^b Si30_8^b C32_8^b 113.0(9) . . ?
O29_8^b Si30_8^b C31_8^b 107.4(12) . . ?
C33_8^b Si30_8^b C31_8^b 110.6(9) . . ?
C32_8^b Si30_8^b C31_8^b 108.3(12) . . ?
C28_8 O29_8^b Si30_8^b 122.2(16) . . ?
Si30_8^b C31_8^b H31D_8^b 109.5 . . ?
Si30_8^b C31_8^b H31E_8^b 109.5 . . ?
H31D_8^b C31_8^b H31E_8^b 109.5 . . ?
Si30_8^b C31_8^b H31F_8^b 109.5 . . ?
H31D_8^b C31_8^b H31F_8^b 109.5 . . ?
H31E_8^b C31_8^b H31F_8^b 109.5 . . ?
Si30_8^b C32_8^b H32D_8^b 109.5 . . ?
Si30_8^b C32_8^b H32E_8^b 109.5 . . ?
H32D_8^b C32_8^b H32E_8^b 109.5 . . ?
Si30_8^b C32_8^b H32F_8^b 109.5 . . ?
H32D_8^b C32_8^b H32F_8^b 109.5 . . ?
H32E_8^b C32_8^b H32F_8^b 109.5 . . ?
C34_8^b C33_8^b C36_8^b 109.5(14) . . ?
C34_8^b C33_8^b C35_8^b 110.6(14) . . ?
C36_8^b C33_8^b C35_8^b 108.2(14) . . ?
C34_8^b C33_8^b Si30_8^b 111.2(10) . . ?
C36_8^b C33_8^b Si30_8^b 108.6(10) . . ?
C35_8^b C33_8^b Si30_8^b 108.6(10) . . ?
C33_8^b C34_8^b H34D_8^b 109.5 . . ?
C33_8^b C34_8^b H34E_8^b 109.5 . . ?
H34D_8^b C34_8^b H34E_8^b 109.5 . . ?
C33_8^b C34_8^b H34F_8^b 109.5 . . ?
H34D_8^b C34_8^b H34F_8^b 109.5 . . ?
H34E_8^b C34_8^b H34F_8^b 109.5 . . ?
C33_8^b C35_8^b H35D_8^b 109.5 . . ?
C33_8^b C35_8^b H35E_8^b 109.5 . . ?
H35D_8^b C35_8^b H35E_8^b 109.5 . . ?
C33_8^b C35_8^b H35F_8^b 109.5 . . ?
H35D_8^b C35_8^b H35F_8^b 109.5 . . ?
H35E_8^b C35_8^b H35F_8^b 109.5 . . ?
C33_8^b C36_8^b H36D_8^b 109.5 . . ?
C33_8^b C36_8^b H36E_8^b 109.5 . . ?
H36D_8^b C36_8^b H36E_8^b 109.5 . . ?
C33_8^b C36_8^b H36F_8^b 109.5 . . ?
H36D_8^b C36_8^b H36F_8^b 109.5 . . ?
H36E_8^b C36_8^b H36F_8^b 109.5 . . ?
O29_9 Si30_9 C32_9 110.7(8) . . ?
O29_9 Si30_9 C33_9 105.5(6) . . ?
C32_9 Si30_9 C33_9 111.5(7) . . ?
O29_9 Si30_9 C31_9 108.5(8) . . ?
C32_9 Si30_9 C31_9 110.2(8) . . ?
C33_9 Si30_9 C31_9 110.2(7) . . ?
C2_9 O1_9 Ba1 128.0(7) . . ?
C28_9 O29_9 Si30_9 126.2(9) . . ?
C18_9 O19_9 C20_9 111.2(8) . . ?
C22_9 O23_9 C24_9 105.0(8) . . ?
C21_9 O25_9 C24_9 106.1(8) . . ?
C4_9 N3_9 C2_9 124.2(8) . . ?
C4_9 N3_9 H3_9 117.9 . . ?
C2_9 N3_9 H3_9 117.9 . . ?
C4_9 N5_9 C6_9 111.1(8) . . ?
C9_9 N8_9 C7_9 104.4(7) . . ?
C6_9 N10_9 C9_9 105.1(6) . . ?
C6_9 N10_9 C18_9 127.5(8) . . ?
C9_9 N10_9 C18_9 125.8(7) . . ?
C4_9 N11_9 H11A_9 120.0 . . ?
C4_9 N11_9 H11B_9 120.0 . . ?
H11A_9 N11_9 H11B_9 120.0 . . ?
O1_9 C2_9 N3_9 121.1(8) . . ?
O1_9 C2_9 C7_9 125.6(8) . . ?
N3_9 C2_9 C7_9 113.3(7) . . ?
N11_9 C4_9 N5_9 116.6(8) . . ?
N11_9 C4_9 N3_9 118.2(8) . . ?
N5_9 C4_9 N3_9 125.1(8) . . ?
N5_9 C6_9 C7_9 128.2(7) . . ?
N5_9 C6_9 N10_9 126.0(8) . . ?
C7_9 C6_9 N10_9 105.9(7) . . ?
N8_9 C7_9 C6_9 111.6(7) . . ?
N8_9 C7_9 C2_9 130.3(8) . . ?
C6_9 C7_9 C2_9 118.1(7) . . ?
N8_9 C9_9 N10_9 113.1(7) . . ?
N8_9 C9_9 C12_9 120.7(8) . . ?
N10_9 C9_9 C12_9 126.2(8) . . ?
C13_9 C12_9 C17_9 121.0(8) . . ?
C13_9 C12_9 C9_9 116.6(9) . . ?
C17_9 C12_9 C9_9 122.1(9) . . ?
C12_9 C13_9 C14_9 120.8(9) . . ?
C12_9 C13_9 H13_9 119.6 . . ?
C14_9 C13_9 H13_9 119.6 . . ?
C13_9 C14_9 C15_9 119.5(10) . . ?
C13_9 C14_9 H14_9 120.3 . . ?
C15_9 C14_9 H14_9 120.3 . . ?
C16_9 C15_9 C14_9 119.4(10) . . ?
C16_9 C15_9 H15_9 120.3 . . ?
C14_9 C15_9 H15_9 120.3 . . ?
C15_9 C16_9 C17_9 120.5(10) . . ?
C15_9 C16_9 H16_9 119.8 . . ?
C17_9 C16_9 H16_9 119.8 . . ?
C12_9 C17_9 C16_9 118.7(9) . . ?
C12_9 C17_9 H17_9 120.6 . . ?
C16_9 C17_9 H17_9 120.6 . . ?
O19_9 C18_9 N10_9 111.2(9) . . ?
O19_9 C18_9 C22_9 105.8(8) . . ?
N10_9 C18_9 C22_9 114.2(8) . . ?
O19_9 C18_9 H18_9 108.5 . . ?
N10_9 C18_9 H18_9 108.5 . . ?
C22_9 C18_9 H18_9 108.5 . . ?
O29_9 C28_9 C20_9 110.6(10) . . ?
O29_9 C28_9 H28A_9 109.5 . . ?
C20_9 C28_9 H28A_9 109.5 . . ?
O29_9 C28_9 H28B_9 109.5 . . ?
C20_9 C28_9 H28B_9 109.5 . . ?
H28A_9 C28_9 H28B_9 108.1 . . ?
O19_9 C20_9 C28_9 112.6(10) . . ?
O19_9 C20_9 C21_9 105.8(8) . . ?
C28_9 C20_9 C21_9 114.7(9) . . ?
O19_9 C20_9 H20_9 107.9 . . ?
C28_9 C20_9 H20_9 107.9 . . ?
C21_9 C20_9 H20_9 107.9 . . ?
O25_9 C21_9 C20_9 109.1(10) . . ?
O25_9 C21_9 C22_9 106.1(8) . . ?
C20_9 C21_9 C22_9 105.6(8) . . ?
O25_9 C21_9 H21_9 111.9 . . ?
C20_9 C21_9 H21_9 111.9 . . ?
C22_9 C21_9 H21_9 111.9 . . ?
O23_9 C22_9 C21_9 103.5(8) . . ?
O23_9 C22_9 C18_9 107.7(8) . . ?
C21_9 C22_9 C18_9 104.8(8) . . ?
O23_9 C22_9 H22_9 113.3 . . ?
C21_9 C22_9 H22_9 113.3 . . ?
C18_9 C22_9 H22_9 113.3 . . ?
O25_9 C24_9 O23_9 104.7(8) . . ?
O25_9 C24_9 C27_9 111.1(11) . . ?
O23_9 C24_9 C27_9 108.8(11) . . ?
O25_9 C24_9 C26_9 110.6(12) . . ?
O23_9 C24_9 C26_9 109.0(11) . . ?
C27_9 C24_9 C26_9 112.3(11) . . ?
C24_9 C26_9 H26A_9 109.5 . . ?
C24_9 C26_9 H26B_9 109.5 . . ?
H26A_9 C26_9 H26B_9 109.5 . . ?
C24_9 C26_9 H26C_9 109.5 . . ?
H26A_9 C26_9 H26C_9 109.5 . . ?
H26B_9 C26_9 H26C_9 109.5 . . ?
C24_9 C27_9 H27A_9 109.5 . . ?
C24_9 C27_9 H27B_9 109.5 . . ?
H27A_9 C27_9 H27B_9 109.5 . . ?
C24_9 C27_9 H27C_9 109.5 . . ?
H27A_9 C27_9 H27C_9 109.5 . . ?
H27B_9 C27_9 H27C_9 109.5 . . ?
Si30_9 C31_9 H31A_9 109.5 . . ?
Si30_9 C31_9 H31B_9 109.5 . . ?
H31A_9 C31_9 H31B_9 109.5 . . ?
Si30_9 C31_9 H31C_9 109.5 . . ?
H31A_9 C31_9 H31C_9 109.5 . . ?
H31B_9 C31_9 H31C_9 109.5 . . ?
Si30_9 C32_9 H32A_9 109.5 . . ?
Si30_9 C32_9 H32B_9 109.5 . . ?
H32A_9 C32_9 H32B_9 109.5 . . ?
Si30_9 C32_9 H32C_9 109.5 . . ?
H32A_9 C32_9 H32C_9 109.5 . . ?
H32B_9 C32_9 H32C_9 109.5 . . ?
C34_9 C33_9 C36_9 108.8(12) . . ?
C34_9 C33_9 C35_9 108.7(12) . . ?
C36_9 C33_9 C35_9 108.1(11) . . ?
C34_9 C33_9 Si30_9 111.8(8) . . ?
C36_9 C33_9 Si30_9 109.3(8) . . ?
C35_9 C33_9 Si30_9 110.1(8) . . ?
C33_9 C34_9 H34A_9 109.5 . . ?
C33_9 C34_9 H34B_9 109.5 . . ?
H34A_9 C34_9 H34B_9 109.5 . . ?
C33_9 C34_9 H34C_9 109.5 . . ?
H34A_9 C34_9 H34C_9 109.5 . . ?
H34B_9 C34_9 H34C_9 109.5 . . ?
C33_9 C36_9 H36A_9 109.5 . . ?
C33_9 C36_9 H36B_9 109.5 . . ?
H36A_9 C36_9 H36B_9 109.5 . . ?
C33_9 C36_9 H36C_9 109.5 . . ?
H36A_9 C36_9 H36C_9 109.5 . . ?
H36B_9 C36_9 H36C_9 109.5 . . ?
C33_9 C35_9 H35A_9 109.5 . . ?
C33_9 C35_9 H35B_9 109.5 . . ?
H35A_9 C35_9 H35B_9 109.5 . . ?
C33_9 C35_9 H35C_9 109.5 . . ?
H35A_9 C35_9 H35C_9 109.5 . . ?
H35B_9 C35_9 H35C_9 109.5 . . ?
C2_10 O1_10 Ba1 127.1(8) . . ?
C18_10 O19_10 C20_10 112.6(8) . . ?
C22_10 O23_10 C24_10 108.2(8) . . ?
C21_10 O25_10 C24_10 106.6(8) . . ?
C4_10 N3_10 C2_10 123.6(8) . . ?
C4_10 N3_10 H3_10 118.2 . . ?
C2_10 N3_10 H3_10 118.2 . . ?
C6_10 N5_10 C4_10 112.0(7) . . ?
C9_10 N8_10 C7_10 105.2(7) . . ?
C6_10 N10_10 C9_10 106.4(6) . . ?
C6_10 N10_10 C18_10 128.5(7) . . ?
C9_10 N10_10 C18_10 125.1(7) . . ?
C4_10 N11_10 H11A_10 120.0 . . ?
C4_10 N11_10 H11B_10 120.0 . . ?
H11A_10 N11_10 H11B_10 120.0 . . ?
O1_10 C2_10 N3_10 120.1(8) . . ?
O1_10 C2_10 C7_10 125.6(8) . . ?
N3_10 C2_10 C7_10 114.3(7) . . ?
N5_10 C4_10 N11_10 117.9(8) . . ?
N5_10 C4_10 N3_10 124.4(8) . . ?
N11_10 C4_10 N3_10 117.7(8) . . ?
N5_10 C6_10 C7_10 127.8(8) . . ?
N5_10 C6_10 N10_10 127.0(7) . . ?
C7_10 C6_10 N10_10 105.1(6) . . ?
N8_10 C7_10 C6_10 111.7(7) . . ?
N8_10 C7_10 C2_10 130.4(8) . . ?
C6_10 C7_10 C2_10 117.9(7) . . ?
N8_10 C9_10 N10_10 111.5(7) . . ?
N8_10 C9_10 C12_10 123.4(7) . . ?
N10_10 C9_10 C12_10 124.9(7) . . ?
C13_10 C12_10 C17_10 120.5(8) . . ?
C13_10 C12_10 C9_10 117.6(8) . . ?
C17_10 C12_10 C9_10 121.8(8) . . ?
C12_10 C13_10 C14_10 119.9(9) . . ?
C12_10 C13_10 H13_10 120.0 . . ?
C14_10 C13_10 H13_10 120.0 . . ?
C15_10 C14_10 C13_10 120.8(9) . . ?
C15_10 C14_10 H14_10 119.6 . . ?
C13_10 C14_10 H14_10 119.6 . . ?
C14_10 C15_10 C16_10 118.7(9) . . ?
C14_10 C15_10 H15_10 120.7 . . ?
C16_10 C15_10 H15_10 120.7 . . ?
C15_10 C16_10 C17_10 121.2(9) . . ?
C15_10 C16_10 H16_10 119.4 . . ?
C17_10 C16_10 H16_10 119.4 . . ?
C16_10 C17_10 C12_10 118.9(9) . . ?
C16_10 C17_10 H17_10 120.6 . . ?
C12_10 C17_10 H17_10 120.6 . . ?
O19_10 C18_10 N10_10 111.8(8) . . ?
O19_10 C18_10 C22_10 108.9(7) . . ?
N10_10 C18_10 C22_10 116.2(8) . . ?
O19_10 C18_10 H18_10 106.4 . . ?
N10_10 C18_10 H18_10 106.4 . . ?
C22_10 C18_10 H18_10 106.4 . . ?
O19_10 C20_10 C28_10 105.6(9) . . ?
O19_10 C20_10 C21_10 104.8(8) . . ?
C28_10 C20_10 C21_10 115.4(11) . . ?
O19_10 C20_10 H20_10 110.3 . . ?
C28_10 C20_10 H20_10 110.3 . . ?
C21_10 C20_10 H20_10 110.3 . . ?
O25_10 C21_10 C20_10 108.2(10) . . ?
O25_10 C21_10 C22_10 102.8(8) . . ?
C20_10 C21_10 C22_10 105.8(8) . . ?
O25_10 C21_10 H21_10 113.1 . . ?
C20_10 C21_10 H21_10 113.1 . . ?
C22_10 C21_10 H21_10 113.1 . . ?
O23_10 C22_10 C18_10 110.4(9) . . ?
O23_10 C22_10 C21_10 105.6(7) . . ?
C18_10 C22_10 C21_10 103.6(8) . . ?
O23_10 C22_10 H22_10 112.2 . . ?
C18_10 C22_10 H22_10 112.2 . . ?
C21_10 C22_10 H22_10 112.2 . . ?
O23_10 C24_10 O25_10 105.8(8) . . ?
O23_10 C24_10 C27_10 109.7(10) . . ?
O25_10 C24_10 C27_10 110.4(11) . . ?
O23_10 C24_10 C26_10 108.0(11) . . ?
O25_10 C24_10 C26_10 109.9(12) . . ?
C27_10 C24_10 C26_10 112.8(12) . . ?
C24_10 C26_10 H26A_10 109.5 . . ?
C24_10 C26_10 H26B_10 109.5 . . ?
H26A_10 C26_10 H26B_10 109.5 . . ?
C24_10 C26_10 H26C_10 109.5 . . ?
H26A_10 C26_10 H26C_10 109.5 . . ?
H26B_10 C26_10 H26C_10 109.5 . . ?
C24_10 C27_10 H27A_10 109.5 . . ?
C24_10 C27_10 H27B_10 109.5 . . ?
H27A_10 C27_10 H27B_10 109.5 . . ?
C24_10 C27_10 H27C_10 109.5 . . ?
H27A_10 C27_10 H27C_10 109.5 . . ?
H27B_10 C27_10 H27C_10 109.5 . . ?
O29_10 C28_10 C20_10 111.6(10) . . ?
O29_10 C28_10 H28A_10 109.3 . . ?
C20_10 C28_10 H28A_10 109.3 . . ?
O29_10 C28_10 H28B_10 109.3 . . ?
C20_10 C28_10 H28B_10 109.3 . . ?
H28A_10 C28_10 H28B_10 108.0 . . ?
O29_10 Si30_10 C33_10 108.4(8) . . ?
O29_10 Si30_10 C31_10 106.9(10) . . ?
C33_10 Si30_10 C31_10 110.3(8) . . ?
O29_10 Si30_10 C32_10 110.9(10) . . ?
C33_10 Si30_10 C32_10 112.0(9) . . ?
C31_10 Si30_10 C32_10 108.3(10) . . ?
C28_10 O29_10 Si30_10 135.6(10) . . ?
Si30_10 C31_10 H31A_10 109.5 . . ?
Si30_10 C31_10 H31B_10 109.5 . . ?
H31A_10 C31_10 H31B_10 109.5 . . ?
Si30_10 C31_10 H31C_10 109.5 . . ?
H31A_10 C31_10 H31C_10 109.5 . . ?
H31B_10 C31_10 H31C_10 109.5 . . ?
Si30_10 C32_10 H32A_10 109.5 . . ?
Si30_10 C32_10 H32B_10 109.5 . . ?
H32A_10 C32_10 H32B_10 109.5 . . ?
Si30_10 C32_10 H32C_10 109.5 . . ?
H32A_10 C32_10 H32C_10 109.5 . . ?
H32B_10 C32_10 H32C_10 109.5 . . ?
C35_10 C33_10 C34_10 109.2(14) . . ?
C35_10 C33_10 C36_10 107.8(14) . . ?
C34_10 C33_10 C36_10 109.7(14) . . ?
C35_10 C33_10 Si30_10 109.3(9) . . ?
C34_10 C33_10 Si30_10 111.3(9) . . ?
C36_10 C33_10 Si30_10 109.4(9) . . ?
C33_10 C34_10 H34A_10 109.5 . . ?
C33_10 C34_10 H34B_10 109.5 . . ?
H34A_10 C34_10 H34B_10 109.5 . . ?
C33_10 C34_10 H34C_10 109.5 . . ?
H34A_10 C34_10 H34C_10 109.5 . . ?
H34B_10 C34_10 H34C_10 109.5 . . ?
C33_10 C35_10 H35A_10 109.5 . . ?
C33_10 C35_10 H35B_10 109.5 . . ?
H35A_10 C35_10 H35B_10 109.5 . . ?
C33_10 C35_10 H35C_10 109.5 . . ?
H35A_10 C35_10 H35C_10 109.5 . . ?
H35B_10 C35_10 H35C_10 109.5 . . ?
C33_10 C36_10 H36A_10 109.5 . . ?
C33_10 C36_10 H36B_10 109.5 . . ?
H36A_10 C36_10 H36B_10 109.5 . . ?
C33_10 C36_10 H36C_10 109.5 . . ?
H36A_10 C36_10 H36C_10 109.5 . . ?
H36B_10 C36_10 H36C_10 109.5 . . ?
O29_11 Si30_11 C33_11 107.4(9) . . ?
O29_11 Si30_11 C32_11 109.6(11) . . ?
C33_11 Si30_11 C32_11 110.8(9) . . ?
O29_11 Si30_11 C31_11 110.8(9) . . ?
C33_11 Si30_11 C31_11 109.9(9) . . ?
C32_11 Si30_11 C31_11 108.4(11) . . ?
C2_11 O1_11 Ba1 131.6(7) . . ?
C18_11 O19_11 C20_11 112.2(9) . . ?
C22_11 O23_11 C24_11 106.9(9) . . ?
C21_11 O25_11 C24_11 108.1(9) . . ?
C28_11 O29_11 Si30_11 125.3(12) . . ?
C4_11 N3_11 C2_11 123.5(8) . . ?
C4_11 N3_11 H3_11 118.3 . . ?
C2_11 N3_11 H3_11 118.3 . . ?
C6_11 N5_11 C4_11 111.5(8) . . ?
C9_11 N8_11 C7_11 105.0(7) . . ?
C9_11 N10_11 C6_11 106.4(7) . . ?
C9_11 N10_11 C18_11 126.0(8) . . ?
C6_11 N10_11 C18_11 127.6(8) . . ?
C4_11 N11_11 H11A_11 120.0 . . ?
C4_11 N11_11 H11B_11 120.0 . . ?
H11A_11 N11_11 H11B_11 120.0 . . ?
O1_11 C2_11 N3_11 120.6(8) . . ?
O1_11 C2_11 C7_11 125.9(8) . . ?
N3_11 C2_11 C7_11 113.5(7) . . ?
N11_11 C4_11 N5_11 118.4(9) . . ?
N11_11 C4_11 N3_11 116.6(8) . . ?
N5_11 C4_11 N3_11 125.0(8) . . ?
N5_11 C6_11 C7_11 128.0(8) . . ?
N5_11 C6_11 N10_11 127.2(8) . . ?
C7_11 C6_11 N10_11 104.8(7) . . ?
N8_11 C7_11 C6_11 111.3(7) . . ?
N8_11 C7_11 C2_11 130.2(8) . . ?
C6_11 C7_11 C2_11 118.5(7) . . ?
N8_11 C9_11 N10_11 112.5(7) . . ?
N8_11 C9_11 C12_11 122.6(8) . . ?
N10_11 C9_11 C12_11 124.9(8) . . ?
C13_11 C12_11 C17_11 119.9(9) . . ?
C13_11 C12_11 C9_11 118.3(9) . . ?
C17_11 C12_11 C9_11 121.4(9) . . ?
C12_11 C13_11 C14_11 121.7(10) . . ?
C12_11 C13_11 H13_11 119.1 . . ?
C14_11 C13_11 H13_11 119.1 . . ?
C15_11 C14_11 C13_11 118.4(10) . . ?
C15_11 C14_11 H14_11 120.8 . . ?
C13_11 C14_11 H14_11 120.8 . . ?
C14_11 C15_11 C16_11 121.1(10) . . ?
C14_11 C15_11 H15_11 119.5 . . ?
C16_11 C15_11 H15_11 119.5 . . ?
C15_11 C16_11 C17_11 119.1(10) . . ?
C15_11 C16_11 H16_11 120.4 . . ?
C17_11 C16_11 H16_11 120.4 . . ?
C16_11 C17_11 C12_11 119.8(10) . . ?
C16_11 C17_11 H17_11 120.1 . . ?
C12_11 C17_11 H17_11 120.1 . . ?
O19_11 C18_11 N10_11 109.5(9) . . ?
O19_11 C18_11 C22_11 107.3(8) . . ?
N10_11 C18_11 C22_11 114.5(8) . . ?
O19_11 C18_11 H18_11 108.4 . . ?
N10_11 C18_11 H18_11 108.4 . . ?
C22_11 C18_11 H18_11 108.4 . . ?
O19_11 C20_11 C28_11 111.5(12) . . ?
O19_11 C20_11 C21_11 106.8(9) . . ?
C28_11 C20_11 C21_11 113.6(11) . . ?
O19_11 C20_11 H20_11 108.3 . . ?
C28_11 C20_11 H20_11 108.3 . . ?
C21_11 C20_11 H20_11 108.3 . . ?
O25_11 C21_11 C22_11 104.8(9) . . ?
O25_11 C21_11 C20_11 109.5(10) . . ?
C22_11 C21_11 C20_11 105.6(8) . . ?
O25_11 C21_11 H21_11 112.2 . . ?
C22_11 C21_11 H21_11 112.2 . . ?
C20_11 C21_11 H21_11 112.2 . . ?
O23_11 C22_11 C21_11 104.7(8) . . ?
O23_11 C22_11 C18_11 109.1(9) . . ?
C21_11 C22_11 C18_11 105.2(8) . . ?
O23_11 C22_11 H22_11 112.4 . . ?
C21_11 C22_11 H22_11 112.4 . . ?
C18_11 C22_11 H22_11 112.4 . . ?
O25_11 C24_11 O23_11 104.9(9) . . ?
O25_11 C24_11 C27_11 110.8(13) . . ?
O23_11 C24_11 C27_11 108.6(11) . . ?
O25_11 C24_11 C26_11 109.9(14) . . ?
O23_11 C24_11 C26_11 111.0(14) . . ?
C27_11 C24_11 C26_11 111.4(13) . . ?
C24_11 C26_11 H26A_11 109.5 . . ?
C24_11 C26_11 H26B_11 109.5 . . ?
H26A_11 C26_11 H26B_11 109.5 . . ?
C24_11 C26_11 H26C_11 109.5 . . ?
H26A_11 C26_11 H26C_11 109.5 . . ?
H26B_11 C26_11 H26C_11 109.5 . . ?
C24_11 C27_11 H27A_11 109.5 . . ?
C24_11 C27_11 H27B_11 109.5 . . ?
H27A_11 C27_11 H27B_11 109.5 . . ?
C24_11 C27_11 H27C_11 109.5 . . ?
H27A_11 C27_11 H27C_11 109.5 . . ?
H27B_11 C27_11 H27C_11 109.5 . . ?
O29_11 C28_11 C20_11 110.4(12) . . ?
O29_11 C28_11 H28A_11 109.6 . . ?
C20_11 C28_11 H28A_11 109.6 . . ?
O29_11 C28_11 H28B_11 109.6 . . ?
C20_11 C28_11 H28B_11 109.6 . . ?
H28A_11 C28_11 H28B_11 108.1 . . ?
Si30_11 C31_11 H31A_11 109.5 . . ?
Si30_11 C31_11 H31B_11 109.5 . . ?
H31A_11 C31_11 H31B_11 109.5 . . ?
Si30_11 C31_11 H31C_11 109.5 . . ?
H31A_11 C31_11 H31C_11 109.5 . . ?
H31B_11 C31_11 H31C_11 109.5 . . ?
Si30_11 C32_11 H32A_11 109.5 . . ?
Si30_11 C32_11 H32B_11 109.5 . . ?
H32A_11 C32_11 H32B_11 109.5 . . ?
Si30_11 C32_11 H32C_11 109.5 . . ?
H32A_11 C32_11 H32C_11 109.5 . . ?
H32B_11 C32_11 H32C_11 109.5 . . ?
C34_11 C33_11 C35_11 109.2(14) . . ?
C34_11 C33_11 C36_11 109.1(14) . . ?
C35_11 C33_11 C36_11 107.9(14) . . ?
C34_11 C33_11 Si30_11 110.2(9) . . ?
C35_11 C33_11 Si30_11 110.2(9) . . ?
C36_11 C33_11 Si30_11 110.2(10) . . ?
C33_11 C34_11 H34A_11 109.5 . . ?
C33_11 C34_11 H34B_11 109.5 . . ?
H34A_11 C34_11 H34B_11 109.5 . . ?
C33_11 C34_11 H34C_11 109.5 . . ?
H34A_11 C34_11 H34C_11 109.5 . . ?
H34B_11 C34_11 H34C_11 109.5 . . ?
C33_11 C35_11 H35A_11 109.5 . . ?
C33_11 C35_11 H35B_11 109.5 . . ?
H35A_11 C35_11 H35B_11 109.5 . . ?
C33_11 C35_11 H35C_11 109.5 . . ?
H35A_11 C35_11 H35C_11 109.5 . . ?
H35B_11 C35_11 H35C_11 109.5 . . ?
C33_11 C36_11 H36A_11 109.5 . . ?
C33_11 C36_11 H36B_11 109.5 . . ?
H36A_11 C36_11 H36B_11 109.5 . . ?
C33_11 C36_11 H36C_11 109.5 . . ?
H36A_11 C36_11 H36C_11 109.5 . . ?
H36B_11 C36_11 H36C_11 109.5 . . ?
O29_12 Si30_12 C33_12 107.6(8) . . ?
O29_12 Si30_12 C31_12 109.4(11) . . ?
C33_12 Si30_12 C31_12 111.1(9) . . ?
O29_12 Si30_12 C32_12 109.0(10) . . ?
C33_12 Si30_12 C32_12 110.5(9) . . ?
C31_12 Si30_12 C32_12 109.2(10) . . ?
C2_12 O1_12 Ba1 134.3(6) . . ?
C18_12 O19_12 C20_12 112.1(10) . . ?
C22_12 O23_12 C24_12 110.7(9) . . ?
C24_12 O25_12 C21_12 111.2(9) . . ?
C28_12 O29_12 Si30_12 131.4(12) . . ?
C4_12 N3_12 C2_12 125.0(8) . . ?
C4_12 N3_12 H3_12 117.5 . . ?
C2_12 N3_12 H3_12 117.5 . . ?
C4_12 N5_12 C6_12 112.8(8) . . ?
C9_12 N8_12 C7_12 104.5(7) . . ?
C6_12 N10_12 C9_12 105.6(7) . . ?
C6_12 N10_12 C18_12 129.8(8) . . ?
C9_12 N10_12 C18_12 124.6(8) . . ?
C4_12 N11_12 H11A_12 120.0 . . ?
C4_12 N11_12 H11B_12 120.0 . . ?
H11A_12 N11_12 H11B_12 120.0 . . ?
O1_12 C2_12 N3_12 119.5(8) . . ?
O1_12 C2_12 C7_12 127.0(9) . . ?
N3_12 C2_12 C7_12 113.5(7) . . ?
N11_12 C4_12 N5_12 119.9(9) . . ?
N11_12 C4_12 N3_12 116.9(9) . . ?
N5_12 C4_12 N3_12 123.2(9) . . ?
N5_12 C6_12 C7_12 127.3(8) . . ?
N5_12 C6_12 N10_12 127.2(8) . . ?
C7_12 C6_12 N10_12 105.6(7) . . ?
C6_12 C7_12 N8_12 111.3(7) . . ?
C6_12 C7_12 C2_12 118.2(8) . . ?
N8_12 C7_12 C2_12 130.4(8) . . ?
N8_12 C9_12 N10_12 112.9(7) . . ?
N8_12 C9_12 C12_12 122.2(8) . . ?
N10_12 C9_12 C12_12 124.8(8) . . ?
C13_12 C12_12 C17_12 120.0(8) . . ?
C13_12 C12_12 C9_12 118.8(8) . . ?
C17_12 C12_12 C9_12 121.2(9) . . ?
C12_12 C13_12 C14_12 120.8(9) . . ?
C12_12 C13_12 H13_12 119.6 . . ?
C14_12 C13_12 H13_12 119.6 . . ?
C15_12 C14_12 C13_12 119.5(10) . . ?
C15_12 C14_12 H14_12 120.2 . . ?
C13_12 C14_12 H14_12 120.2 . . ?
C16_12 C15_12 C14_12 120.1(10) . . ?
C16_12 C15_12 H15_12 120.0 . . ?
C14_12 C15_12 H15_12 120.0 . . ?
C15_12 C16_12 C17_12 119.6(10) . . ?
C15_12 C16_12 H16_12 120.2 . . ?
C17_12 C16_12 H16_12 120.2 . . ?
C16_12 C17_12 C12_12 119.8(9) . . ?
C16_12 C17_12 H17_12 120.1 . . ?
C12_12 C17_12 H17_12 120.1 . . ?
O19_12 C18_12 N10_12 110.8(9) . . ?
O19_12 C18_12 C22_12 106.8(9) . . ?
N10_12 C18_12 C22_12 114.0(9) . . ?
O19_12 C18_12 H18_12 108.3 . . ?
N10_12 C18_12 H18_12 108.3 . . ?
C22_12 C18_12 H18_12 108.3 . . ?
O19_12 C20_12 C28_12 110.0(12) . . ?
O19_12 C20_12 C21_12 105.6(9) . . ?
C28_12 C20_12 C21_12 112.7(12) . . ?
O19_12 C20_12 H20_12 109.5 . . ?
C28_12 C20_12 H20_12 109.5 . . ?
C21_12 C20_12 H20_12 109.5 . . ?
O25_12 C21_12 C22_12 105.0(9) . . ?
O25_12 C21_12 C20_12 110.5(13) . . ?
C22_12 C21_12 C20_12 105.7(9) . . ?
O25_12 C21_12 H21_12 111.8 . . ?
C22_12 C21_12 H21_12 111.8 . . ?
C20_12 C21_12 H21_12 111.8 . . ?
O23_12 C22_12 C21_12 105.7(8) . . ?
O23_12 C22_12 C18_12 110.5(10) . . ?
C21_12 C22_12 C18_12 105.7(9) . . ?
O23_12 C22_12 H22_12 111.5 . . ?
C21_12 C22_12 H22_12 111.5 . . ?
C18_12 C22_12 H22_12 111.5 . . ?
O25_12 C24_12 O23_12 106.6(9) . . ?
O25_12 C24_12 C27_12 108.5(16) . . ?
O23_12 C24_12 C27_12 107.6(13) . . ?
O25_12 C24_12 C26_12 110.4(15) . . ?
O23_12 C24_12 C26_12 109.4(15) . . ?
C27_12 C24_12 C26_12 114.0(16) . . ?
C24_12 C26_12 H26A_12 109.5 . . ?
C24_12 C26_12 H26B_12 109.5 . . ?
H26A_12 C26_12 H26B_12 109.5 . . ?
C24_12 C26_12 H26C_12 109.5 . . ?
H26A_12 C26_12 H26C_12 109.5 . . ?
H26B_12 C26_12 H26C_12 109.5 . . ?
C24_12 C27_12 H27A_12 109.5 . . ?
C24_12 C27_12 H27B_12 109.5 . . ?
H27A_12 C27_12 H27B_12 109.5 . . ?
C24_12 C27_12 H27C_12 109.5 . . ?
H27A_12 C27_12 H27C_12 109.5 . . ?
H27B_12 C27_12 H27C_12 109.5 . . ?
O29_12 C28_12 C20_12 111.1(12) . . ?
O29_12 C28_12 H28A_12 109.4 . . ?
C20_12 C28_12 H28A_12 109.4 . . ?
O29_12 C28_12 H28B_12 109.4 . . ?
C20_12 C28_12 H28B_12 109.4 . . ?
H28A_12 C28_12 H28B_12 108.0 . . ?
Si30_12 C31_12 H31A_12 109.5 . . ?
Si30_12 C31_12 H31B_12 109.5 . . ?
H31A_12 C31_12 H31B_12 109.5 . . ?
Si30_12 C31_12 H31C_12 109.5 . . ?
H31A_12 C31_12 H31C_12 109.5 . . ?
H31B_12 C31_12 H31C_12 109.5 . . ?
Si30_12 C32_12 H32A_12 109.5 . . ?
Si30_12 C32_12 H32B_12 109.5 . . ?
H32A_12 C32_12 H32B_12 109.5 . . ?
Si30_12 C32_12 H32C_12 109.5 . . ?
H32A_12 C32_12 H32C_12 109.5 . . ?
H32B_12 C32_12 H32C_12 109.5 . . ?
C34_12 C33_12 C35_12 108.5(14) . . ?
C34_12 C33_12 C36_12 108.8(14) . . ?
C35_12 C33_12 C36_12 109.6(14) . . ?
C34_12 C33_12 Si30_12 110.1(9) . . ?
C35_12 C33_12 Si30_12 110.5(9) . . ?
C36_12 C33_12 Si30_12 109.3(9) . . ?
C33_12 C34_12 H34A_12 109.5 . . ?
C33_12 C34_12 H34B_12 109.5 . . ?
H34A_12 C34_12 H34B_12 109.5 . . ?
C33_12 C34_12 H34C_12 109.5 . . ?
H34A_12 C34_12 H34C_12 109.5 . . ?
H34B_12 C34_12 H34C_12 109.5 . . ?
C33_12 C35_12 H35A_12 109.5 . . ?
C33_12 C35_12 H35B_12 109.5 . . ?
H35A_12 C35_12 H35B_12 109.5 . . ?
C33_12 C35_12 H35C_12 109.5 . . ?
H35A_12 C35_12 H35C_12 109.5 . . ?
H35B_12 C35_12 H35C_12 109.5 . . ?
C33_12 C36_12 H36A_12 109.5 . . ?
C33_12 C36_12 H36B_12 109.5 . . ?
H36A_12 C36_12 H36B_12 109.5 . . ?
C33_12 C36_12 H36C_12 109.5 . . ?
H36A_12 C36_12 H36C_12 109.5 . . ?
H36B_12 C36_12 H36C_12 109.5 . . ?
O29_13 Si30_13 C33_13 107.1(7) . . ?
O29_13 Si30_13 C31_13 110.0(8) . . ?
C33_13 Si30_13 C31_13 111.6(8) . . ?
O29_13 Si30_13 C32_13 107.4(9) . . ?
C33_13 Si30_13 C32_13 111.0(8) . . ?
C31_13 Si30_13 C32_13 109.6(9) . . ?
C2_13 O1_13 Ba1 133.6(6) . . ?
C18_13 O19_13 C20_13 110.7(9) . . ?
C22_13 O23_13 C24_13 105.7(8) . . ?
C21_13 O25_13 C24_13 109.0(8) . . ?
C28_13 O29_13 Si30_13 126.0(9) . . ?
C4_13 N3_13 C2_13 125.3(8) . . ?
C4_13 N3_13 H3_13 117.3 . . ?
C2_13 N3_13 H3_13 117.3 . . ?
C6_13 N5_13 C4_13 111.9(7) . . ?
C9_13 N8_13 C7_13 104.6(7) . . ?
C6_13 N10_13 C9_13 105.5(7) . . ?
C6_13 N10_13 C18_13 126.8(8) . . ?
C9_13 N10_13 C18_13 127.6(8) . . ?
C4_13 N11_13 H11A_13 120.0 . . ?
C4_13 N11_13 H11B_13 120.0 . . ?
H11A_13 N11_13 H11B_13 120.0 . . ?
O1_13 C2_13 N3_13 119.0(8) . . ?
O1_13 C2_13 C7_13 129.4(8) . . ?
N3_13 C2_13 C7_13 111.5(7) . . ?
N11_13 C4_13 N5_13 118.0(8) . . ?
N11_13 C4_13 N3_13 118.0(8) . . ?
N5_13 C4_13 N3_13 123.8(8) . . ?
N5_13 C6_13 C7_13 127.4(8) . . ?
N5_13 C6_13 N10_13 126.5(8) . . ?
C7_13 C6_13 N10_13 106.0(7) . . ?
C6_13 C7_13 N8_13 110.9(7) . . ?
C6_13 C7_13 C2_13 119.9(7) . . ?
N8_13 C7_13 C2_13 129.2(7) . . ?
N8_13 C9_13 N10_13 112.9(7) . . ?
N8_13 C9_13 C12_13 123.5(8) . . ?
N10_13 C9_13 C12_13 123.6(8) . . ?
C13_13 C12_13 C17_13 120.0(9) . . ?
C13_13 C12_13 C9_13 118.8(9) . . ?
C17_13 C12_13 C9_13 121.1(9) . . ?
C12_13 C13_13 C14_13 120.4(10) . . ?
C12_13 C13_13 H13_13 119.8 . . ?
C14_13 C13_13 H13_13 119.8 . . ?
C15_13 C14_13 C13_13 120.8(10) . . ?
C15_13 C14_13 H14_13 119.6 . . ?
C13_13 C14_13 H14_13 119.6 . . ?
C14_13 C15_13 C16_13 118.3(10) . . ?
C14_13 C15_13 H15_13 120.9 . . ?
C16_13 C15_13 H15_13 120.9 . . ?
C17_13 C16_13 C15_13 120.8(10) . . ?
C17_13 C16_13 H16_13 119.6 . . ?
C15_13 C16_13 H16_13 119.6 . . ?
C16_13 C17_13 C12_13 119.7(10) . . ?
C16_13 C17_13 H17_13 120.2 . . ?
C12_13 C17_13 H17_13 120.2 . . ?
O19_13 C18_13 N10_13 111.5(9) . . ?
O19_13 C18_13 C22_13 107.3(8) . . ?
N10_13 C18_13 C22_13 116.2(9) . . ?
O19_13 C18_13 H18_13 107.2 . . ?
N10_13 C18_13 H18_13 107.2 . . ?
C22_13 C18_13 H18_13 107.2 . . ?
O19_13 C20_13 C28_13 109.8(10) . . ?
O19_13 C20_13 C21_13 106.8(8) . . ?
C28_13 C20_13 C21_13 114.7(11) . . ?
O19_13 C20_13 H20_13 108.5 . . ?
C28_13 C20_13 H20_13 108.5 . . ?
C21_13 C20_13 H20_13 108.5 . . ?
O25_13 C21_13 C20_13 109.4(10) . . ?
O25_13 C21_13 C22_13 103.2(8) . . ?
C20_13 C21_13 C22_13 105.4(8) . . ?
O25_13 C21_13 H21_13 112.7 . . ?
C20_13 C21_13 H21_13 112.7 . . ?
C22_13 C21_13 H21_13 112.7 . . ?
O23_13 C22_13 C18_13 109.3(9) . . ?
O23_13 C22_13 C21_13 103.9(8) . . ?
C18_13 C22_13 C21_13 102.9(8) . . ?
O23_13 C22_13 H22_13 113.3 . . ?
C18_13 C22_13 H22_13 113.3 . . ?
C21_13 C22_13 H22_13 113.3 . . ?
O25_13 C24_13 O23_13 102.8(8) . . ?
O25_13 C24_13 C27_13 111.8(11) . . ?
O23_13 C24_13 C27_13 110.9(10) . . ?
O25_13 C24_13 C26_13 108.7(11) . . ?
O23_13 C24_13 C26_13 109.9(10) . . ?
C27_13 C24_13 C26_13 112.3(11) . . ?
C24_13 C26_13 H26A_13 109.5 . . ?
C24_13 C26_13 H26B_13 109.5 . . ?
H26A_13 C26_13 H26B_13 109.5 . . ?
C24_13 C26_13 H26C_13 109.5 . . ?
H26A_13 C26_13 H26C_13 109.5 . . ?
H26B_13 C26_13 H26C_13 109.5 . . ?
C24_13 C27_13 H27A_13 109.5 . . ?
C24_13 C27_13 H27B_13 109.5 . . ?
H27A_13 C27_13 H27B_13 109.5 . . ?
C24_13 C27_13 H27C_13 109.5 . . ?
H27A_13 C27_13 H27C_13 109.5 . . ?
H27B_13 C27_13 H27C_13 109.5 . . ?
O29_13 C28_13 C20_13 108.3(10) . . ?
O29_13 C28_13 H28A_13 110.0 . . ?
C20_13 C28_13 H28A_13 110.0 . . ?
O29_13 C28_13 H28B_13 110.0 . . ?
C20_13 C28_13 H28B_13 110.0 . . ?
H28A_13 C28_13 H28B_13 108.4 . . ?
Si30_13 C31_13 H31A_13 109.5 . . ?
Si30_13 C31_13 H31B_13 109.5 . . ?
H31A_13 C31_13 H31B_13 109.5 . . ?
Si30_13 C31_13 H31C_13 109.5 . . ?
H31A_13 C31_13 H31C_13 109.5 . . ?
H31B_13 C31_13 H31C_13 109.5 . . ?
Si30_13 C32_13 H32A_13 109.5 . . ?
Si30_13 C32_13 H32B_13 109.5 . . ?
H32A_13 C32_13 H32B_13 109.5 . . ?
Si30_13 C32_13 H32C_13 109.5 . . ?
H32A_13 C32_13 H32C_13 109.5 . . ?
H32B_13 C32_13 H32C_13 109.5 . . ?
C34_13 C33_13 C35_13 108.9(13) . . ?
C34_13 C33_13 C36_13 109.2(13) . . ?
C35_13 C33_13 C36_13 108.8(13) . . ?
C34_13 C33_13 Si30_13 110.0(9) . . ?
C35_13 C33_13 Si30_13 111.1(8) . . ?
C36_13 C33_13 Si30_13 108.8(9) . . ?
C33_13 C34_13 H34A_13 109.5 . . ?
C33_13 C34_13 H34B_13 109.5 . . ?
H34A_13 C34_13 H34B_13 109.5 . . ?
C33_13 C34_13 H34C_13 109.5 . . ?
H34A_13 C34_13 H34C_13 109.5 . . ?
H34B_13 C34_13 H34C_13 109.5 . . ?
C33_13 C35_13 H35A_13 109.5 . . ?
C33_13 C35_13 H35B_13 109.5 . . ?
H35A_13 C35_13 H35B_13 109.5 . . ?
C33_13 C35_13 H35C_13 109.5 . . ?
H35A_13 C35_13 H35C_13 109.5 . . ?
H35B_13 C35_13 H35C_13 109.5 . . ?
C33_13 C36_13 H36A_13 109.5 . . ?
C33_13 C36_13 H36B_13 109.5 . . ?
H36A_13 C36_13 H36B_13 109.5 . . ?
C33_13 C36_13 H36C_13 109.5 . . ?
H36A_13 C36_13 H36C_13 109.5 . . ?
H36B_13 C36_13 H36C_13 109.5 . . ?
O29_14 Si30_14 C31_14 109.7(7) . . ?
O29_14 Si30_14 C33_14 105.2(5) . . ?
C31_14 Si30_14 C33_14 111.0(6) . . ?
O29_14 Si30_14 C32_14 110.0(6) . . ?
C31_14 Si30_14 C32_14 110.3(6) . . ?
C33_14 Si30_14 C32_14 110.6(6) . . ?
C2_14 O1_14 Ba1 136.5(7) . . ?
C18_14 O19_14 C20_14 111.8(8) . . ?
C22_14 O23_14 C24_14 106.1(7) . . ?
C21_14 O25_14 C24_14 109.1(7) . . ?
C28_14 O29_14 Si30_14 129.0(8) . . ?
C4_14 N3_14 C2_14 124.0(8) . . ?
C4_14 N3_14 H3_14 118.0 . . ?
C2_14 N3_14 H3_14 118.0 . . ?
C6_14 N5_14 C4_14 111.9(8) . . ?
C9_14 N8_14 C7_14 105.2(7) . . ?
C6_14 N10_14 C9_14 106.0(6) . . ?
C6_14 N10_14 C18_14 127.4(7) . . ?
C9_14 N10_14 C18_14 126.2(7) . . ?
C4_14 N11_14 H11A_14 120.0 . . ?
C4_14 N11_14 H11B_14 120.0 . . ?
H11A_14 N11_14 H11B_14 120.0 . . ?
O1_14 C2_14 N3_14 120.6(8) . . ?
O1_14 C2_14 C7_14 125.6(8) . . ?
N3_14 C2_14 C7_14 113.8(7) . . ?
N5_14 C4_14 N3_14 124.3(8) . . ?
N5_14 C4_14 N11_14 117.0(8) . . ?
N3_14 C4_14 N11_14 118.7(8) . . ?
N5_14 C6_14 C7_14 128.5(8) . . ?
N5_14 C6_14 N10_14 126.2(8) . . ?
C7_14 C6_14 N10_14 105.1(6) . . ?
N8_14 C7_14 C6_14 111.4(7) . . ?
N8_14 C7_14 C2_14 131.0(8) . . ?
C6_14 C7_14 C2_14 117.3(7) . . ?
N8_14 C9_14 N10_14 112.1(7) . . ?
N8_14 C9_14 C12_14 122.5(8) . . ?
N10_14 C9_14 C12_14 125.3(8) . . ?
C13_14 C12_14 C17_14 120.1(8) . . ?
C13_14 C12_14 C9_14 118.8(8) . . ?
C17_14 C12_14 C9_14 120.0(9) . . ?
C12_14 C13_14 C14_14 121.3(9) . . ?
C12_14 C13_14 H13_14 119.3 . . ?
C14_14 C13_14 H13_14 119.3 . . ?
C13_14 C14_14 C15_14 118.9(10) . . ?
C13_14 C14_14 H14_14 120.5 . . ?
C15_14 C14_14 H14_14 120.5 . . ?
C16_14 C15_14 C14_14 120.7(9) . . ?
C16_14 C15_14 H15_14 119.6 . . ?
C14_14 C15_14 H15_14 119.6 . . ?
C15_14 C16_14 C17_14 119.4(10) . . ?
C15_14 C16_14 H16_14 120.3 . . ?
C17_14 C16_14 H16_14 120.3 . . ?
C16_14 C17_14 C12_14 119.4(9) . . ?
C16_14 C17_14 H17_14 120.3 . . ?
C12_14 C17_14 H17_14 120.3 . . ?
O19_14 C18_14 N10_14 111.4(8) . . ?
O19_14 C18_14 C22_14 106.4(7) . . ?
N10_14 C18_14 C22_14 115.2(8) . . ?
O19_14 C18_14 H18_14 107.9 . . ?
N10_14 C18_14 H18_14 107.9 . . ?
C22_14 C18_14 H18_14 107.9 . . ?
O19_14 C20_14 C28_14 112.1(8) . . ?
O19_14 C20_14 C21_14 106.5(7) . . ?
C28_14 C20_14 C21_14 114.3(9) . . ?
O19_14 C20_14 H20_14 107.9 . . ?
C28_14 C20_14 H20_14 107.9 . . ?
C21_14 C20_14 H20_14 107.9 . . ?
O25_14 C21_14 C20_14 112.2(9) . . ?
O25_14 C21_14 C22_14 104.6(7) . . ?
C20_14 C21_14 C22_14 105.6(7) . . ?
O25_14 C21_14 H21_14 111.4 . . ?
C20_14 C21_14 H21_14 111.4 . . ?
C22_14 C21_14 H21_14 111.4 . . ?
O23_14 C22_14 C21_14 103.5(7) . . ?
O23_14 C22_14 C18_14 107.2(8) . . ?
C21_14 C22_14 C18_14 105.3(8) . . ?
O23_14 C22_14 H22_14 113.3 . . ?
C21_14 C22_14 H22_14 113.3 . . ?
C18_14 C22_14 H22_14 113.3 . . ?
O25_14 C24_14 O23_14 104.5(7) . . ?
O25_14 C24_14 C27_14 110.7(10) . . ?
O23_14 C24_14 C27_14 109.1(9) . . ?
O25_14 C24_14 C26_14 109.3(9) . . ?
O23_14 C24_14 C26_14 108.7(8) . . ?
C27_14 C24_14 C26_14 114.1(10) . . ?
C24_14 C26_14 H26A_14 109.5 . . ?
C24_14 C26_14 H26B_14 109.5 . . ?
H26A_14 C26_14 H26B_14 109.5 . . ?
C24_14 C26_14 H26C_14 109.5 . . ?
H26A_14 C26_14 H26C_14 109.5 . . ?
H26B_14 C26_14 H26C_14 109.5 . . ?
C24_14 C27_14 H27A_14 109.5 . . ?
C24_14 C27_14 H27B_14 109.5 . . ?
H27A_14 C27_14 H27B_14 109.5 . . ?
C24_14 C27_14 H27C_14 109.5 . . ?
H27A_14 C27_14 H27C_14 109.5 . . ?
H27B_14 C27_14 H27C_14 109.5 . . ?
O29_14 C28_14 C20_14 111.9(9) . . ?
O29_14 C28_14 H28A_14 109.2 . . ?
C20_14 C28_14 H28A_14 109.2 . . ?
O29_14 C28_14 H28B_14 109.2 . . ?
C20_14 C28_14 H28B_14 109.2 . . ?
H28A_14 C28_14 H28B_14 107.9 . . ?
Si30_14 C31_14 H31A_14 109.5 . . ?
Si30_14 C31_14 H31B_14 109.5 . . ?
H31A_14 C31_14 H31B_14 109.5 . . ?
Si30_14 C31_14 H31C_14 109.5 . . ?
H31A_14 C31_14 H31C_14 109.5 . . ?
H31B_14 C31_14 H31C_14 109.5 . . ?
Si30_14 C32_14 H32A_14 109.5 . . ?
Si30_14 C32_14 H32B_14 109.5 . . ?
H32A_14 C32_14 H32B_14 109.5 . . ?
Si30_14 C32_14 H32C_14 109.5 . . ?
H32A_14 C32_14 H32C_14 109.5 . . ?
H32B_14 C32_14 H32C_14 109.5 . . ?
C35_14 C33_14 C36_14 108.1(10) . . ?
C35_14 C33_14 C34_14 109.6(10) . . ?
C36_14 C33_14 C34_14 108.1(10) . . ?
C35_14 C33_14 Si30_14 111.2(7) . . ?
C36_14 C33_14 Si30_14 109.0(7) . . ?
C34_14 C33_14 Si30_14 110.8(7) . . ?
C33_14 C34_14 H34A_14 109.5 . . ?
C33_14 C34_14 H34B_14 109.5 . . ?
H34A_14 C34_14 H34B_14 109.5 . . ?
C33_14 C34_14 H34C_14 109.5 . . ?
H34A_14 C34_14 H34C_14 109.5 . . ?
H34B_14 C34_14 H34C_14 109.5 . . ?
C33_14 C35_14 H35A_14 109.5 . . ?
C33_14 C35_14 H35B_14 109.5 . . ?
H35A_14 C35_14 H35B_14 109.5 . . ?
C33_14 C35_14 H35C_14 109.5 . . ?
H35A_14 C35_14 H35C_14 109.5 . . ?
H35B_14 C35_14 H35C_14 109.5 . . ?
C33_14 C36_14 H36A_14 109.5 . . ?
C33_14 C36_14 H36B_14 109.5 . . ?
H36A_14 C36_14 H36B_14 109.5 . . ?
C33_14 C36_14 H36C_14 109.5 . . ?
H36A_14 C36_14 H36C_14 109.5 . . ?
H36B_14 C36_14 H36C_14 109.5 . . ?
O29_15 Si30_15 C31_15 112.6(6) . . ?
O29_15 Si30_15 C32_15 107.1(5) . . ?
C31_15 Si30_15 C32_15 110.5(7) . . ?
O29_15 Si30_15 C33_15 106.1(5) . . ?
C31_15 Si30_15 C33_15 110.6(5) . . ?
C32_15 Si30_15 C33_15 109.7(5) . . ?
C2_15 O1_15 Ba1 128.9(7) . . ?
C18_15 O19_15 C20_15 111.4(8) . . ?
C22_15 O23_15 C24_15 107.2(7) . . ?
C21_15 O25_15 C24_15 106.6(8) . . ?
C28_15 O29_15 Si30_15 130.4(8) . . ?
C4_15 N3_15 C2_15 124.2(8) . . ?
C4_15 N3_15 H3_15 117.9 . . ?
C2_15 N3_15 H3_15 117.9 . . ?
C4_15 N5_15 C6_15 111.4(7) . . ?
C9_15 N8_15 C7_15 105.1(7) . . ?
C6_15 N10_15 C9_15 105.0(7) . . ?
C6_15 N10_15 C18_15 128.7(8) . . ?
C9_15 N10_15 C18_15 125.5(8) . . ?
C4_15 N11_15 H11A_15 120.0 . . ?
C4_15 N11_15 H11B_15 120.0 . . ?
H11A_15 N11_15 H11B_15 120.0 . . ?
O1_15 C2_15 N3_15 121.2(8) . . ?
O1_15 C2_15 C7_15 125.7(8) . . ?
N3_15 C2_15 C7_15 113.1(7) . . ?
N5_15 C4_15 N3_15 124.8(8) . . ?
N5_15 C4_15 N11_15 117.1(8) . . ?
N3_15 C4_15 N11_15 118.1(8) . . ?
N5_15 C6_15 N10_15 125.3(7) . . ?
N5_15 C6_15 C7_15 127.8(8) . . ?
N10_15 C6_15 C7_15 106.7(7) . . ?
N8_15 C7_15 C6_15 110.2(7) . . ?
N8_15 C7_15 C2_15 131.3(7) . . ?
C6_15 C7_15 C2_15 118.4(7) . . ?
N8_15 C9_15 N10_15 112.8(7) . . ?
N8_15 C9_15 C12_15 121.7(8) . . ?
N10_15 C9_15 C12_15 125.3(8) . . ?
C13_15 C12_15 C17_15 119.8(8) . . ?
C13_15 C12_15 C9_15 119.1(8) . . ?
C17_15 C12_15 C9_15 120.9(8) . . ?
C12_15 C13_15 C14_15 120.6(9) . . ?
C12_15 C13_15 H13_15 119.7 . . ?
C14_15 C13_15 H13_15 119.7 . . ?
C13_15 C14_15 C15_15 119.7(9) . . ?
C13_15 C14_15 H14_15 120.1 . . ?
C15_15 C14_15 H14_15 120.1 . . ?
C16_15 C15_15 C14_15 119.9(9) . . ?
C16_15 C15_15 H15_15 120.0 . . ?
C14_15 C15_15 H15_15 120.0 . . ?
C17_15 C16_15 C15_15 119.4(10) . . ?
C17_15 C16_15 H16_15 120.3 . . ?
C15_15 C16_15 H16_15 120.3 . . ?
C16_15 C17_15 C12_15 120.5(9) . . ?
C16_15 C17_15 H17_15 119.8 . . ?
C12_15 C17_15 H17_15 119.8 . . ?
O19_15 C18_15 N10_15 110.9(8) . . ?
O19_15 C18_15 C22_15 106.5(7) . . ?
N10_15 C18_15 C22_15 114.9(8) . . ?
O19_15 C18_15 H18_15 108.1 . . ?
N10_15 C18_15 H18_15 108.1 . . ?
C22_15 C18_15 H18_15 108.1 . . ?
O19_15 C20_15 C28_15 112.7(8) . . ?
O19_15 C20_15 C21_15 106.8(7) . . ?
C28_15 C20_15 C21_15 111.5(9) . . ?
O19_15 C20_15 H20_15 108.6 . . ?
C28_15 C20_15 H20_15 108.6 . . ?
C21_15 C20_15 H20_15 108.6 . . ?
O25_15 C21_15 C22_15 105.8(8) . . ?
O25_15 C21_15 C20_15 110.4(9) . . ?
C22_15 C21_15 C20_15 104.5(7) . . ?
O25_15 C21_15 H21_15 111.9 . . ?
C22_15 C21_15 H21_15 111.9 . . ?
C20_15 C21_15 H21_15 111.9 . . ?
O23_15 C22_15 C18_15 109.7(8) . . ?
O23_15 C22_15 C21_15 103.1(7) . . ?
C18_15 C22_15 C21_15 106.0(8) . . ?
O23_15 C22_15 H22_15 112.5 . . ?
C18_15 C22_15 H22_15 112.5 . . ?
C21_15 C22_15 H22_15 112.5 . . ?
O25_15 C24_15 O23_15 103.4(8) . . ?
O25_15 C24_15 C27_15 109.9(11) . . ?
O23_15 C24_15 C27_15 110.6(10) . . ?
O25_15 C24_15 C26_15 108.4(11) . . ?
O23_15 C24_15 C26_15 109.8(10) . . ?
C27_15 C24_15 C26_15 114.1(11) . . ?
C24_15 C26_15 H26A_15 109.5 . . ?
C24_15 C26_15 H26B_15 109.5 . . ?
H26A_15 C26_15 H26B_15 109.5 . . ?
C24_15 C26_15 H26C_15 109.5 . . ?
H26A_15 C26_15 H26C_15 109.5 . . ?
H26B_15 C26_15 H26C_15 109.5 . . ?
C24_15 C27_15 H27A_15 109.5 . . ?
C24_15 C27_15 H27B_15 109.5 . . ?
H27A_15 C27_15 H27B_15 109.5 . . ?
C24_15 C27_15 H27C_15 109.5 . . ?
H27A_15 C27_15 H27C_15 109.5 . . ?
H27B_15 C27_15 H27C_15 109.5 . . ?
O29_15 C28_15 C20_15 110.8(9) . . ?
O29_15 C28_15 H28A_15 109.5 . . ?
C20_15 C28_15 H28A_15 109.5 . . ?
O29_15 C28_15 H28B_15 109.5 . . ?
C20_15 C28_15 H28B_15 109.5 . . ?
H28A_15 C28_15 H28B_15 108.1 . . ?
Si30_15 C31_15 H31A_15 109.5 . . ?
Si30_15 C31_15 H31B_15 109.5 . . ?
H31A_15 C31_15 H31B_15 109.5 . . ?
Si30_15 C31_15 H31C_15 109.5 . . ?
H31A_15 C31_15 H31C_15 109.5 . . ?
H31B_15 C31_15 H31C_15 109.5 . . ?
Si30_15 C32_15 H32A_15 109.5 . . ?
Si30_15 C32_15 H32B_15 109.5 . . ?
H32A_15 C32_15 H32B_15 109.5 . . ?
Si30_15 C32_15 H32C_15 109.5 . . ?
H32A_15 C32_15 H32C_15 109.5 . . ?
H32B_15 C32_15 H32C_15 109.5 . . ?
C34_15 C33_15 C36_15 109.6(9) . . ?
C34_15 C33_15 C35_15 106.8(9) . . ?
C36_15 C33_15 C35_15 108.1(9) . . ?
C34_15 C33_15 Si30_15 110.2(7) . . ?
C36_15 C33_15 Si30_15 110.3(7) . . ?
C35_15 C33_15 Si30_15 111.7(6) . . ?
C33_15 C34_15 H34A_15 109.5 . . ?
C33_15 C34_15 H34B_15 109.5 . . ?
H34A_15 C34_15 H34B_15 109.5 . . ?
C33_15 C34_15 H34C_15 109.5 . . ?
H34A_15 C34_15 H34C_15 109.5 . . ?
H34B_15 C34_15 H34C_15 109.5 . . ?
C33_15 C35_15 H35A_15 109.5 . . ?
C33_15 C35_15 H35B_15 109.5 . . ?
H35A_15 C35_15 H35B_15 109.5 . . ?
C33_15 C35_15 H35C_15 109.5 . . ?
H35A_15 C35_15 H35C_15 109.5 . . ?
H35B_15 C35_15 H35C_15 109.5 . . ?
C33_15 C36_15 H36A_15 109.5 . . ?
C33_15 C36_15 H36B_15 109.5 . . ?
H36A_15 C36_15 H36B_15 109.5 . . ?
C33_15 C36_15 H36C_15 109.5 . . ?
H36A_15 C36_15 H36C_15 109.5 . . ?
H36B_15 C36_15 H36C_15 109.5 . . ?
O29_16 Si30_16 C32_16 108.9(9) . . ?
O29_16 Si30_16 C33_16 105.7(7) . . ?
C32_16 Si30_16 C33_16 111.3(8) . . ?
O29_16 Si30_16 C31_16 109.7(8) . . ?
C32_16 Si30_16 C31_16 110.8(10) . . ?
C33_16 Si30_16 C31_16 110.3(8) . . ?
C2_16 O1_16 Ba1 129.2(7) . . ?
C20_16 O19_16 C18_16 110.9(8) . . ?
C22_16 O23_16 C24_16 107.4(8) . . ?
C21_16 O25_16 C24_16 108.3(8) . . ?
C28_16 O29_16 Si30_16 128.7(9) . . ?
C4_16 N3_16 C2_16 126.3(8) . . ?
C4_16 N3_16 H3_16 116.8 . . ?
C2_16 N3_16 H3_16 116.8 . . ?
C6_16 N5_16 C4_16 110.4(8) . . ?
C9_16 N8_16 C7_16 106.0(8) . . ?
C9_16 N10_16 C6_16 106.3(7) . . ?
C9_16 N10_16 C18_16 126.0(8) . . ?
C6_16 N10_16 C18_16 127.6(8) . . ?
C4_16 N11_16 H11A_16 120.0 . . ?
C4_16 N11_16 H11B_16 120.0 . . ?
H11A_16 N11_16 H11B_16 120.0 . . ?
O1_16 C2_16 N3_16 122.0(8) . . ?
O1_16 C2_16 C7_16 125.8(9) . . ?
N3_16 C2_16 C7_16 112.2(8) . . ?
N11_16 C4_16 N3_16 118.8(9) . . ?
N11_16 C4_16 N5_16 117.5(9) . . ?
N3_16 C4_16 N5_16 123.6(9) . . ?
N5_16 C6_16 C7_16 128.9(8) . . ?
N5_16 C6_16 N10_16 125.2(8) . . ?
C7_16 C6_16 N10_16 106.0(7) . . ?
C6_16 C7_16 N8_16 110.2(7) . . ?
C6_16 C7_16 C2_16 118.3(8) . . ?
N8_16 C7_16 C2_16 131.3(8) . . ?
N8_16 C9_16 N10_16 111.4(8) . . ?
N8_16 C9_16 C12_16 123.2(9) . . ?
N10_16 C9_16 C12_16 125.3(8) . . ?
C13_16 C12_16 C17_16 121.0(9) . . ?
C13_16 C12_16 C9_16 119.9(9) . . ?
C17_16 C12_16 C9_16 119.1(9) . . ?
C12_16 C13_16 C14_16 121.4(10) . . ?
C12_16 C13_16 H13_16 119.3 . . ?
C14_16 C13_16 H13_16 119.3 . . ?
C15_16 C14_16 C13_16 118.1(11) . . ?
C15_16 C14_16 H14_16 120.9 . . ?
C13_16 C14_16 H14_16 120.9 . . ?
C16_16 C15_16 C14_16 121.1(10) . . ?
C16_16 C15_16 H15_16 119.5 . . ?
C14_16 C15_16 H15_16 119.5 . . ?
C15_16 C16_16 C17_16 119.4(10) . . ?
C15_16 C16_16 H16_16 120.3 . . ?
C17_16 C16_16 H16_16 120.3 . . ?
C12_16 C17_16 C16_16 118.9(10) . . ?
C12_16 C17_16 H17_16 120.6 . . ?
C16_16 C17_16 H17_16 120.6 . . ?
O19_16 C18_16 N10_16 108.2(9) . . ?
O19_16 C18_16 C22_16 109.0(8) . . ?
N10_16 C18_16 C22_16 115.3(8) . . ?
O19_16 C18_16 H18_16 108.0 . . ?
N10_16 C18_16 H18_16 108.0 . . ?
C22_16 C18_16 H18_16 108.0 . . ?
O19_16 C20_16 C28_16 109.6(10) . . ?
O19_16 C20_16 C21_16 108.3(8) . . ?
C28_16 C20_16 C21_16 114.1(9) . . ?
O19_16 C20_16 H20_16 108.2 . . ?
C28_16 C20_16 H20_16 108.2 . . ?
C21_16 C20_16 H20_16 108.2 . . ?
O25_16 C21_16 C20_16 114.3(9) . . ?
O25_16 C21_16 C22_16 105.0(8) . . ?
C20_16 C21_16 C22_16 105.0(8) . . ?
O25_16 C21_16 H21_16 110.7 . . ?
C20_16 C21_16 H21_16 110.7 . . ?
C22_16 C21_16 H21_16 110.7 . . ?
O23_16 C22_16 C18_16 112.8(9) . . ?
O23_16 C22_16 C21_16 104.4(7) . . ?
C18_16 C22_16 C21_16 104.6(8) . . ?
O23_16 C22_16 H22_16 111.5 . . ?
C18_16 C22_16 H22_16 111.5 . . ?
C21_16 C22_16 H22_16 111.5 . . ?
O25_16 C24_16 O23_16 104.8(8) . . ?
O25_16 C24_16 C27_16 110.0(11) . . ?
O23_16 C24_16 C27_16 106.8(10) . . ?
O25_16 C24_16 C26_16 110.4(10) . . ?
O23_16 C24_16 C26_16 110.9(10) . . ?
C27_16 C24_16 C26_16 113.5(10) . . ?
C24_16 C26_16 H26A_16 109.5 . . ?
C24_16 C26_16 H26B_16 109.5 . . ?
H26A_16 C26_16 H26B_16 109.5 . . ?
C24_16 C26_16 H26C_16 109.5 . . ?
H26A_16 C26_16 H26C_16 109.5 . . ?
H26B_16 C26_16 H26C_16 109.5 . . ?
C24_16 C27_16 H27A_16 109.5 . . ?
C24_16 C27_16 H27B_16 109.5 . . ?
H27A_16 C27_16 H27B_16 109.5 . . ?
C24_16 C27_16 H27C_16 109.5 . . ?
H27A_16 C27_16 H27C_16 109.5 . . ?
H27B_16 C27_16 H27C_16 109.5 . . ?
O29_16 C28_16 C20_16 108.9(10) . . ?
O29_16 C28_16 H28A_16 109.9 . . ?
C20_16 C28_16 H28A_16 109.9 . . ?
O29_16 C28_16 H28B_16 109.9 . . ?
C20_16 C28_16 H28B_16 109.9 . . ?
H28A_16 C28_16 H28B_16 108.3 . . ?
Si30_16 C31_16 H31A_16 109.5 . . ?
Si30_16 C31_16 H31B_16 109.5 . . ?
H31A_16 C31_16 H31B_16 109.5 . . ?
Si30_16 C31_16 H31C_16 109.5 . . ?
H31A_16 C31_16 H31C_16 109.5 . . ?
H31B_16 C31_16 H31C_16 109.5 . . ?
Si30_16 C32_16 H32A_16 109.5 . . ?
Si30_16 C32_16 H32B_16 109.5 . . ?
H32A_16 C32_16 H32B_16 109.5 . . ?
Si30_16 C32_16 H32C_16 109.5 . . ?
H32A_16 C32_16 H32C_16 109.5 . . ?
H32B_16 C32_16 H32C_16 109.5 . . ?
C35_16 C33_16 C34_16 109.0(13) . . ?
C35_16 C33_16 C36_16 107.8(12) . . ?
C34_16 C33_16 C36_16 109.3(13) . . ?
C35_16 C33_16 Si30_16 110.8(8) . . ?
C34_16 C33_16 Si30_16 111.1(9) . . ?
C36_16 C33_16 Si30_16 108.8(9) . . ?
C33_16 C34_16 H34A_16 109.5 . . ?
C33_16 C34_16 H34B_16 109.5 . . ?
H34A_16 C34_16 H34B_16 109.5 . . ?
C33_16 C34_16 H34C_16 109.5 . . ?
H34A_16 C34_16 H34C_16 109.5 . . ?
H34B_16 C34_16 H34C_16 109.5 . . ?
C33_16 C35_16 H35A_16 109.5 . . ?
C33_16 C35_16 H35B_16 109.5 . . ?
H35A_16 C35_16 H35B_16 109.5 . . ?
C33_16 C35_16 H35C_16 109.5 . . ?
H35A_16 C35_16 H35C_16 109.5 . . ?
H35B_16 C35_16 H35C_16 109.5 . . ?
C33_16 C36_16 H36A_16 109.5 . . ?
C33_16 C36_16 H36B_16 109.5 . . ?
H36A_16 C36_16 H36B_16 109.5 . . ?
C33_16 C36_16 H36C_16 109.5 . . ?
H36A_16 C36_16 H36C_16 109.5 . . ?
H36B_16 C36_16 H36C_16 109.5 . . ?
O41_31 C42_31 C47_31 126.8(10) . . ?
O41_31 C42_31 C43_31 122.3(10) . . ?
C47_31 C42_31 C43_31 110.9(8) . . ?
C44_31 C43_31 N51_31 116.9(9) . . ?
C44_31 C43_31 C42_31 124.7(9) . . ?
N51_31 C43_31 C42_31 118.3(8) . . ?
C43_31 C44_31 C45_31 118.8(10) . . ?
C43_31 C44_31 H44_31 120.6 . . ?
C45_31 C44_31 H44_31 120.6 . . ?
C44_31 C45_31 C46_31 121.7(9) . . ?
C44_31 C45_31 N54_31 118.2(9) . . ?
C46_31 C45_31 N54_31 120.0(10) . . ?
C47_31 C46_31 C45_31 118.3(10) . . ?
C47_31 C46_31 H46_31 120.9 . . ?
C45_31 C46_31 H46_31 120.9 . . ?
C46_31 C47_31 C42_31 125.2(10) . . ?
C46_31 C47_31 N48_31 114.6(10) . . ?
C42_31 C47_31 N48_31 119.7(10) . . ?
O49_31 N48_31 O50_31 123.3(15) . . ?
O49_31 N48_31 C47_31 119.9(13) . . ?
O50_31 N48_31 C47_31 116.8(13) . . ?
O53_31 N51_31 O52_31 122.9(12) . . ?
O53_31 N51_31 C43_31 119.9(11) . . ?
O52_31 N51_31 C43_31 117.2(11) . . ?
O56_31 N54_31 O55_31 123.0(11) . . ?
O56_31 N54_31 C45_31 117.4(11) . . ?
O55_31 N54_31 C45_31 119.5(10) . . ?
O41_32 C42_32 C47_32 125.0(11) . . ?
O41_32 C42_32 C43_32 122.9(11) . . ?
C47_32 C42_32 C43_32 111.9(8) . . ?
C44_32 C43_32 N51_32 118.3(11) . . ?
C44_32 C43_32 C42_32 123.8(10) . . ?
N51_32 C43_32 C42_32 117.8(10) . . ?
C43_32 C44_32 C45_32 118.6(11) . . ?
C43_32 C44_32 H44_32 120.7 . . ?
C45_32 C44_32 H44_32 120.7 . . ?
C46_32 C45_32 C44_32 123.0(10) . . ?
C46_32 C45_32 N54_32 118.7(9) . . ?
C44_32 C45_32 N54_32 118.3(10) . . ?
C47_32 C46_32 C45_32 117.2(10) . . ?
C47_32 C46_32 H46_32 121.4 . . ?
C45_32 C46_32 H46_32 121.4 . . ?
C46_32 C47_32 C42_32 125.2(10) . . ?
C46_32 C47_32 N48_32 114.1(9) . . ?
C42_32 C47_32 N48_32 120.6(9) . . ?
O49_32 N48_32 O50_32 125.8(11) . . ?
O49_32 N48_32 C47_32 115.9(10) . . ?
O50_32 N48_32 C47_32 118.2(9) . . ?
O53_32 N51_32 O52_32 121.6(16) . . ?
O53_32 N51_32 C43_32 121.7(14) . . ?
O52_32 N51_32 C43_32 116.7(14) . . ?
O55_32 N54_32 O56_32 123.4(11) . . ?
O55_32 N54_32 C45_32 117.1(10) . . ?
O56_32 N54_32 C45_32 119.6(9) . . ?
O41_33 C42_33 C47_33 125.4(8) . . ?
O41_33 C42_33 C43_33 123.6(8) . . ?
C47_33 C42_33 C43_33 111.0(7) . . ?
C44_33 C43_33 N51_33 117.0(8) . . ?
C44_33 C43_33 C42_33 123.8(9) . . ?
N51_33 C43_33 C42_33 119.3(8) . . ?
C43_33 C44_33 C45_33 119.1(10) . . ?
C43_33 C44_33 H44_33 120.4 . . ?
C45_33 C44_33 H44_33 120.4 . . ?
C44_33 C45_33 C46_33 122.6(9) . . ?
C44_33 C45_33 N54_33 119.8(9) . . ?
C46_33 C45_33 N54_33 117.6(9) . . ?
C47_33 C46_33 C45_33 116.3(9) . . ?
C47_33 C46_33 H46_33 121.9 . . ?
C45_33 C46_33 H46_33 121.9 . . ?
C46_33 C47_33 C42_33 126.7(8) . . ?
C46_33 C47_33 N48_33 114.5(8) . . ?
C42_33 C47_33 N48_33 118.3(7) . . ?
O49_33 N48_33 O50_33 125.6(10) . . ?
O49_33 N48_33 C47_33 117.9(9) . . ?
O50_33 N48_33 C47_33 116.5(9) . . ?
O53_33 N51_33 O52_33 122.0(10) . . ?
O53_33 N51_33 C43_33 118.5(10) . . ?
O52_33 N51_33 C43_33 119.5(9) . . ?
O56_33 N54_33 O55_33 122.5(11) . . ?
O56_33 N54_33 C45_33 118.8(10) . . ?
O55_33 N54_33 C45_33 118.6(10) . . ?
O41_34 C42_34 C43_34 126.1(12) . . ?
O41_34 C42_34 C47_34 122.8(11) . . ?
C43_34 C42_34 C47_34 110.7(10) . . ?
C44_34 C43_34 N51_34 119.5(12) . . ?
C44_34 C43_34 C42_34 122.2(11) . . ?
N51_34 C43_34 C42_34 118.0(11) . . ?
C43_34 C44_34 C45_34 121.4(12) . . ?
C43_34 C44_34 H44_34 119.3 . . ?
C45_34 C44_34 H44_34 119.3 . . ?
C44_34 C45_34 C46_34 121.3(11) . . ?
C44_34 C45_34 N54_34 120.5(11) . . ?
C46_34 C45_34 N54_34 118.1(10) . . ?
C47_34 C46_34 C45_34 116.1(12) . . ?
C47_34 C46_34 H46_34 121.9 . . ?
C45_34 C46_34 H46_34 121.9 . . ?
C46_34 C47_34 N48_34 117.0(10) . . ?
C46_34 C47_34 C42_34 126.9(11) . . ?
N48_34 C47_34 C42_34 115.5(10) . . ?
O49_34 N48_34 O50_34 122.3(14) . . ?
O49_34 N48_34 C47_34 117.3(13) . . ?
O50_34 N48_34 C47_34 120.1(13) . . ?
O52_34 N51_34 O53_34 119.4(15) . . ?
O52_34 N51_34 C43_34 118.4(14) . . ?
O53_34 N51_34 C43_34 122.1(15) . . ?
O55_34 N54_34 O56_34 130.0(14) . . ?
O55_34 N54_34 C45_34 115.4(13) . . ?
O56_34 N54_34 C45_34 114.6(10) . . ?
C62_35 C61_35 H61A_35 109.5 . . ?
C62_35 C61_35 H61B_35 109.5 . . ?
H61A_35 C61_35 H61B_35 109.5 . . ?
C62_35 C61_35 H61C_35 109.5 . . ?
H61A_35 C61_35 H61C_35 109.5 . . ?
H61B_35 C61_35 H61C_35 109.5 . . ?
C61_35 C62_35 C63_35 116(2) . . ?
C61_35 C62_35 H62A_35 108.2 . . ?
C63_35 C62_35 H62A_35 108.2 . . ?
C61_35 C62_35 H62B_35 108.2 . . ?
C63_35 C62_35 H62B_35 108.2 . . ?
H62A_35 C62_35 H62B_35 107.4 . . ?
C64_35 C63_35 C62_35 112.3(19) . . ?
C64_35 C63_35 H63A_35 109.1 . . ?
C62_35 C63_35 H63A_35 109.1 . . ?
C64_35 C63_35 H63B_35 109.1 . . ?
C62_35 C63_35 H63B_35 109.1 . . ?
H63A_35 C63_35 H63B_35 107.9 . . ?
C65_35 C64_35 C63_35 114(2) . . ?
C65_35 C64_35 H64A_35 108.7 . . ?
C63_35 C64_35 H64A_35 108.7 . . ?
C65_35 C64_35 H64B_35 108.7 . . ?
C63_35 C64_35 H64B_35 108.7 . . ?
H64A_35 C64_35 H64B_35 107.6 . . ?
C64_35 C65_35 C66_35 114(2) . . ?
C64_35 C65_35 H65A_35 108.7 . . ?
C66_35 C65_35 H65A_35 108.7 . . ?
C64_35 C65_35 H65B_35 108.7 . . ?
C66_35 C65_35 H65B_35 108.7 . . ?
H65A_35 C65_35 H65B_35 107.6 . . ?
C65_35 C66_35 H66A_35 109.5 . . ?
C65_35 C66_35 H66B_35 109.5 . . ?
H66A_35 C66_35 H66B_35 109.5 . . ?
C65_35 C66_35 H66C_35 109.5 . . ?
H66A_35 C66_35 H66C_35 109.5 . . ?
H66B_35 C66_35 H66C_35 109.5 . . ?
C62_36 C61_36 H61A_36 109.5 . . ?
C62_36 C61_36 H61B_36 109.5 . . ?
H61A_36 C61_36 H61B_36 109.5 . . ?
C62_36 C61_36 H61C_36 109.5 . . ?
H61A_36 C61_36 H61C_36 109.5 . . ?
H61B_36 C61_36 H61C_36 109.5 . . ?
C61_36 C62_36 C63_36 115(2) . . ?
C61_36 C62_36 H62A_36 108.5 . . ?
C63_36 C62_36 H62A_36 108.5 . . ?
C61_36 C62_36 H62B_36 108.5 . . ?
C63_36 C62_36 H62B_36 108.5 . . ?
H62A_36 C62_36 H62B_36 107.5 . . ?
C62_36 C63_36 C64_36 113(2) . . ?
C62_36 C63_36 H63A_36 109.0 . . ?
C64_36 C63_36 H63A_36 109.0 . . ?
C62_36 C63_36 H63B_36 109.0 . . ?
C64_36 C63_36 H63B_36 109.0 . . ?
H63A_36 C63_36 H63B_36 107.8 . . ?
C65_36 C64_36 C63_36 114(2) . . ?
C65_36 C64_36 H64A_36 108.7 . . ?
C63_36 C64_36 H64A_36 108.7 . . ?
C65_36 C64_36 H64B_36 108.7 . . ?
C63_36 C64_36 H64B_36 108.7 . . ?
H64A_36 C64_36 H64B_36 107.6 . . ?
C64_36 C65_36 C66_36 114(2) . . ?
C64_36 C65_36 H65A_36 108.8 . . ?
C66_36 C65_36 H65A_36 108.8 . . ?
C64_36 C65_36 H65B_36 108.8 . . ?
C66_36 C65_36 H65B_36 108.8 . . ?
H65A_36 C65_36 H65B_36 107.7 . . ?
C65_36 C66_36 H66A_36 109.5 . . ?
C65_36 C66_36 H66B_36 109.5 . . ?
H66A_36 C66_36 H66B_36 109.5 . . ?
C65_36 C66_36 H66C_36 109.5 . . ?
H66A_36 C66_36 H66C_36 109.5 . . ?
H66B_36 C66_36 H66C_36 109.5 . . ?
C62_38 C61_38 H61A_38 109.5 . . ?
C62_38 C61_38 H61B_38 109.5 . . ?
H61A_38 C61_38 H61B_38 109.5 . . ?
C62_38 C61_38 H61C_38 109.5 . . ?
H61A_38 C61_38 H61C_38 109.5 . . ?
H61B_38 C61_38 H61C_38 109.5 . . ?
C63_38 C62_38 C61_38 113.6(17) . . ?
C63_38 C62_38 H62A_38 108.8 . . ?
C61_38 C62_38 H62A_38 108.8 . . ?
C63_38 C62_38 H62B_38 108.8 . . ?
C61_38 C62_38 H62B_38 108.8 . . ?
H62A_38 C62_38 H62B_38 107.7 . . ?
C62_38 C63_38 C64_38 117.4(16) . . ?
C62_38 C63_38 H63A_38 108.0 . . ?
C64_38 C63_38 H63A_38 108.0 . . ?
C62_38 C63_38 H63B_38 108.0 . . ?
C64_38 C63_38 H63B_38 108.0 . . ?
H63A_38 C63_38 H63B_38 107.2 . . ?
C65_38 C64_38 C63_38 116.3(18) . . ?
C65_38 C64_38 H64A_38 108.2 . . ?
C63_38 C64_38 H64A_38 108.2 . . ?
C65_38 C64_38 H64B_38 108.2 . . ?
C63_38 C64_38 H64B_38 108.2 . . ?
H64A_38 C64_38 H64B_38 107.4 . . ?
C64_38 C65_38 C66_38 117(2) . . ?
C64_38 C65_38 H65A_38 108.2 . . ?
C66_38 C65_38 H65A_38 108.2 . . ?
C64_38 C65_38 H65B_38 108.1 . . ?
C66_38 C65_38 H65B_38 108.2 . . ?
H65A_38 C65_38 H65B_38 107.3 . . ?
C65_38 C66_38 H66A_38 109.5 . . ?
C65_38 C66_38 H66B_38 109.5 . . ?
H66A_38 C66_38 H66B_38 109.5 . . ?
C65_38 C66_38 H66C_38 109.5 . . ?
H66A_38 C66_38 H66C_38 109.5 . . ?
H66B_38 C66_38 H66C_38 109.5 . . ?
C62_39 C61_39 H61A_39 109.5 . . ?
C62_39 C61_39 H61B_39 109.5 . . ?
H61A_39 C61_39 H61B_39 109.5 . . ?
C62_39 C61_39 H61C_39 109.5 . . ?
H61A_39 C61_39 H61C_39 109.5 . . ?
H61B_39 C61_39 H61C_39 109.5 . . ?
C63_39 C62_39 C61_39 111.5(13) . . ?
C63_39 C62_39 H62A_39 109.3 . . ?
C61_39 C62_39 H62A_39 109.3 . . ?
C63_39 C62_39 H62B_39 109.3 . . ?
C61_39 C62_39 H62B_39 109.3 . . ?
H62A_39 C62_39 H62B_39 108.0 . . ?
C64_39 C63_39 C62_39 116.4(11) . . ?
C64_39 C63_39 H63A_39 108.2 . . ?
C62_39 C63_39 H63A_39 108.2 . . ?
C64_39 C63_39 H63B_39 108.2 . . ?
C62_39 C63_39 H63B_39 108.2 . . ?
H63A_39 C63_39 H63B_39 107.3 . . ?
C63_39 C64_39 C65_39 113.9(13) . . ?
C63_39 C64_39 H64A_39 108.8 . . ?
C65_39 C64_39 H64A_39 108.8 . . ?
C63_39 C64_39 H64B_39 108.8 . . ?
C65_39 C64_39 H64B_39 108.8 . . ?
H64A_39 C64_39 H64B_39 107.7 . . ?
C66_39 C65_39 C64_39 114.1(14) . . ?
C66_39 C65_39 H65A_39 108.7 . . ?
C64_39 C65_39 H65A_39 108.7 . . ?
C66_39 C65_39 H65B_39 108.7 . . ?
C64_39 C65_39 H65B_39 108.7 . . ?
H65A_39 C65_39 H65B_39 107.6 . . ?
C65_39 C66_39 H66A_39 109.5 . . ?
C65_39 C66_39 H66B_39 109.5 . . ?
H66A_39 C66_39 H66B_39 109.5 . . ?
C65_39 C66_39 H66C_39 109.5 . . ?
H66A_39 C66_39 H66C_39 109.5 . . ?
H66B_39 C66_39 H66C_39 109.5 . . ?
C62_41 C61_41 H61A_41 109.5 . . ?
C62_41 C61_41 H61B_41 109.5 . . ?
H61A_41 C61_41 H61B_41 109.5 . . ?
C62_41 C61_41 H61C_41 109.5 . . ?
H61A_41 C61_41 H61C_41 109.5 . . ?
H61B_41 C61_41 H61C_41 109.5 . . ?
C61_41 C62_41 C63_41 113(2) . . ?
C61_41 C62_41 H62A_41 109.0 . . ?
C63_41 C62_41 H62A_41 109.0 . . ?
C61_41 C62_41 H62B_41 109.0 . . ?
C63_41 C62_41 H62B_41 109.0 . . ?
H62A_41 C62_41 H62B_41 107.8 . . ?
C64_41 C63_41 C62_41 114(2) . . ?
C64_41 C63_41 H63A_41 108.8 . . ?
C62_41 C63_41 H63A_41 108.8 . . ?
C64_41 C63_41 H63B_41 108.8 . . ?
C62_41 C63_41 H63B_41 108.8 . . ?
H63A_41 C63_41 H63B_41 107.7 . . ?
C63_41 C64_41 C65_41 115(2) . . ?
C63_41 C64_41 H64A_41 108.6 . . ?
C65_41 C64_41 H64A_41 108.6 . . ?
C63_41 C64_41 H64B_41 108.6 . . ?
C65_41 C64_41 H64B_41 108.6 . . ?
H64A_41 C64_41 H64B_41 107.6 . . ?
C64_41 C65_41 C66_41 112(2) . . ?
C64_41 C65_41 H65A_41 109.1 . . ?
C66_41 C65_41 H65A_41 109.1 . . ?
C64_41 C65_41 H65B_41 109.1 . . ?
C66_41 C65_41 H65B_41 109.1 . . ?
H65A_41 C65_41 H65B_41 107.9 . . ?
C65_41 C66_41 H66A_41 109.5 . . ?
C65_41 C66_41 H66B_41 109.5 . . ?
H66A_41 C66_41 H66B_41 109.5 . . ?
C65_41 C66_41 H66C_41 109.5 . . ?
H66A_41 C66_41 H66C_41 109.5 . . ?
H66B_41 C66_41 H66C_41 109.5 . . ?
Cl72_50 C71_50 Cl73_50 113.4(18) . . ?
Cl72_50 C71_50 H71A_50 108.9 . . ?
Cl73_50 C71_50 H71A_50 108.9 . . ?
Cl72_50 C71_50 H71B_50 108.9 . . ?
Cl73_50 C71_50 H71B_50 108.9 . . ?
H71A_50 C71_50 H71B_50 107.7 . . ?
Cl72_51 C71_51 Cl73_51 115.9(13) . . ?
Cl72_51 C71_51 H71A_51 108.3 . . ?
Cl73_51 C71_51 H71A_51 108.3 . . ?
Cl72_51 C71_51 H71B_51 108.3 . . ?
Cl73_51 C71_51 H71B_51 108.3 . . ?
H71A_51 C71_51 H71B_51 107.4 . . ?
Cl72_52 C71_52 Cl73_52 112.4(12) . . ?
Cl72_52 C71_52 H71A_52 109.1 . . ?
Cl73_52 C71_52 H71A_52 109.1 . . ?
Cl72_52 C71_52 H71B_52 109.1 . . ?
Cl73_52 C71_52 H71B_52 109.1 . . ?
H71A_52 C71_52 H71B_52 107.8 . . ?
Cl72_53 C71_53 Cl73_53 112.1(11) . . ?
Cl72_53 C71_53 H71A_53 109.2 . . ?
Cl73_53 C71_53 H71A_53 109.2 . . ?
Cl72_53 C71_53 H71B_53 109.2 . . ?
Cl73_53 C71_53 H71B_53 109.2 . . ?
H71A_53 C71_53 H71B_53 107.9 . . ?
Cl72_54 C71_54 Cl73_54 113.6(13) . . ?
Cl72_54 C71_54 H71A_54 108.8 . . ?
Cl73_54 C71_54 H71A_54 108.8 . . ?
Cl72_54 C71_54 H71B_54 108.8 . . ?
Cl73_54 C71_54 H71B_54 108.8 . . ?
H71A_54 C71_54 H71B_54 107.7 . . ?
Cl72_55 C71_55 Cl73_55 111.5(17) . . ?
Cl72_55 C71_55 H71A_55 109.3 . . ?
Cl73_55 C71_55 H71A_55 109.3 . . ?
Cl72_55 C71_55 H71B_55 109.3 . . ?
Cl73_55 C71_55 H71B_55 109.3 . . ?
H71A_55 C71_55 H71B_55 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33_1 Si30_1 O29_1 C28_1 -172.6(18) . . . . ?
C31_1 Si30_1 O29_1 C28_1 63(2) . . . . ?
C32_1 Si30_1 O29_1 C28_1 -53.9(19) . . . . ?
Ba2 O1_1 C2_1 N3_1 44(2) . . . . ?
Ba2 O1_1 C2_1 C7_1 -131.5(17) . . . . ?
C4_1 N3_1 C2_1 O1_1 -177.0(19) . . . . ?
C4_1 N3_1 C2_1 C7_1 -1(3) . . . . ?
C6_1 N5_1 C4_1 N11_1 -175(2) . . . . ?
C6_1 N5_1 C4_1 N3_1 3(3) . . . . ?
C2_1 N3_1 C4_1 N5_1 -4(3) . . . . ?
C2_1 N3_1 C4_1 N11_1 175(2) . . . . ?
C4_1 N5_1 C6_1 C7_1 2(3) . . . . ?
C4_1 N5_1 C6_1 N10_1 174.6(19) . . . . ?
C9_1 N10_1 C6_1 N5_1 -174.9(19) . . . . ?
C18_1 N10_1 C6_1 N5_1 -4(3) . . . . ?
C9_1 N10_1 C6_1 C7_1 -1(2) . . . . ?
C18_1 N10_1 C6_1 C7_1 169.8(15) . . . . ?
N5_1 C6_1 C7_1 N8_1 176.1(19) . . . . ?
N10_1 C6_1 C7_1 N8_1 2(2) . . . . ?
N5_1 C6_1 C7_1 C2_1 -7(3) . . . . ?
N10_1 C6_1 C7_1 C2_1 179.5(18) . . . . ?
C9_1 N8_1 C7_1 C6_1 -3(2) . . . . ?
C9_1 N8_1 C7_1 C2_1 -180(2) . . . . ?
O1_1 C2_1 C7_1 C6_1 -178.7(19) . . . . ?
N3_1 C2_1 C7_1 C6_1 6(3) . . . . ?
O1_1 C2_1 C7_1 N8_1 -2(4) . . . . ?
N3_1 C2_1 C7_1 N8_1 -178(2) . . . . ?
C7_1 N8_1 C9_1 N10_1 2(2) . . . . ?
C7_1 N8_1 C9_1 C12_1 -175.1(17) . . . . ?
C6_1 N10_1 C9_1 N8_1 -1(2) . . . . ?
C18_1 N10_1 C9_1 N8_1 -171.4(14) . . . . ?
C6_1 N10_1 C9_1 C12_1 176.3(16) . . . . ?
C18_1 N10_1 C9_1 C12_1 6(3) . . . . ?
N8_1 C9_1 C12_1 C13_1 40(2) . . . . ?
N10_1 C9_1 C12_1 C13_1 -136.9(17) . . . . ?
N8_1 C9_1 C12_1 C17_1 -138.7(18) . . . . ?
N10_1 C9_1 C12_1 C17_1 44(3) . . . . ?
C17_1 C12_1 C13_1 C14_1 -1(2) . . . . ?
C9_1 C12_1 C13_1 C14_1 -179.5(17) . . . . ?
C12_1 C13_1 C14_1 C15_1 1(2) . . . . ?
C13_1 C14_1 C15_1 C16_1 -3(3) . . . . ?
C14_1 C15_1 C16_1 C17_1 4(4) . . . . ?
C15_1 C16_1 C17_1 C12_1 -4(3) . . . . ?
C13_1 C12_1 C17_1 C16_1 2(3) . . . . ?
C9_1 C12_1 C17_1 C16_1 -179.0(18) . . . . ?
C20_1 O19_1 C18_1 N10_1 -122.7(11) . . . . ?
C20_1 O19_1 C18_1 C22_1 1.1(14) . . . . ?
C6_1 N10_1 C18_1 O19_1 82.4(18) . . . . ?
C9_1 N10_1 C18_1 O19_1 -108.9(17) . . . . ?
C6_1 N10_1 C18_1 C22_1 -36.9(19) . . . . ?
C9_1 N10_1 C18_1 C22_1 131.8(15) . . . . ?
C18_1 O19_1 C20_1 C28_1 120.3(13) . . . . ?
C18_1 O19_1 C20_1 C21_1 -2.5(15) . . . . ?
C24_1 O25_1 C21_1 C22_1 -14.0(14) . . . . ?
C24_1 O25_1 C21_1 C20_1 99.8(12) . . . . ?
O19_1 C20_1 C21_1 O25_1 -111.0(12) . . . . ?
C28_1 C20_1 C21_1 O25_1 129.5(13) . . . . ?
O19_1 C20_1 C21_1 C22_1 2.8(13) . . . . ?
C28_1 C20_1 C21_1 C22_1 -116.8(13) . . . . ?
C24_1 O23_1 C22_1 C21_1 16.2(13) . . . . ?
C24_1 O23_1 C22_1 C18_1 -100.9(10) . . . . ?
O25_1 C21_1 C22_1 O23_1 -1.6(13) . . . . ?
C20_1 C21_1 C22_1 O23_1 -122.4(10) . . . . ?
O25_1 C21_1 C22_1 C18_1 118.6(10) . . . . ?
C20_1 C21_1 C22_1 C18_1 -2.2(12) . . . . ?
O19_1 C18_1 C22_1 O23_1 116.9(10) . . . . ?
N10_1 C18_1 C22_1 O23_1 -121.7(11) . . . . ?
O19_1 C18_1 C22_1 C21_1 0.8(12) . . . . ?
N10_1 C18_1 C22_1 C21_1 122.2(10) . . . . ?
C21_1 O25_1 C24_1 O23_1 23.8(14) . . . . ?
C21_1 O25_1 C24_1 C27_1 -92.2(13) . . . . ?
C21_1 O25_1 C24_1 C26_1 142.4(13) . . . . ?
C22_1 O23_1 C24_1 O25_1 -24.6(13) . . . . ?
C22_1 O23_1 C24_1 C27_1 91.4(12) . . . . ?
C22_1 O23_1 C24_1 C26_1 -145.0(12) . . . . ?
Si30_1 O29_1 C28_1 C20_1 -170.8(14) . . . . ?
O19_1 C20_1 C28_1 O29_1 59.4(19) . . . . ?
C21_1 C20_1 C28_1 O29_1 178.7(14) . . . . ?
O29_1 Si30_1 C33_1 C35_1 56.9(15) . . . . ?
C31_1 Si30_1 C33_1 C35_1 179.7(13) . . . . ?
C32_1 Si30_1 C33_1 C35_1 -59.8(15) . . . . ?
O29_1 Si30_1 C33_1 C34_1 -62.8(14) . . . . ?
C31_1 Si30_1 C33_1 C34_1 60.0(15) . . . . ?
C32_1 Si30_1 C33_1 C34_1 -179.5(12) . . . . ?
O29_1 Si30_1 C33_1 C36_1 179.3(13) . . . . ?
C31_1 Si30_1 C33_1 C36_1 -57.9(15) . . . . ?
C32_1 Si30_1 C33_1 C36_1 62.7(14) . . . . ?
Ba2 O1_2 C2_2 N3_2 35(2) . . . . ?
Ba2 O1_2 C2_2 C7_2 -147.1(13) . . . . ?
C4_2 N3_2 C2_2 O1_2 177.3(16) . . . . ?
C4_2 N3_2 C2_2 C7_2 -1(2) . . . . ?
C6_2 N5_2 C4_2 N11_2 -177.9(16) . . . . ?
C6_2 N5_2 C4_2 N3_2 2(2) . . . . ?
C2_2 N3_2 C4_2 N11_2 178.2(16) . . . . ?
C2_2 N3_2 C4_2 N5_2 -1(3) . . . . ?
C4_2 N5_2 C6_2 C7_2 0(3) . . . . ?
C4_2 N5_2 C6_2 N10_2 179.6(17) . . . . ?
C9_2 N10_2 C6_2 N5_2 -179.4(19) . . . . ?
C18_2 N10_2 C6_2 N5_2 -1(3) . . . . ?
C9_2 N10_2 C6_2 C7_2 0(2) . . . . ?
C18_2 N10_2 C6_2 C7_2 178.2(16) . . . . ?
C9_2 N8_2 C7_2 C6_2 -3(2) . . . . ?
C9_2 N8_2 C7_2 C2_2 -178(2) . . . . ?
N5_2 C6_2 C7_2 N8_2 -178.7(18) . . . . ?
N10_2 C6_2 C7_2 N8_2 2(2) . . . . ?
N5_2 C6_2 C7_2 C2_2 -3(3) . . . . ?
N10_2 C6_2 C7_2 C2_2 177.8(16) . . . . ?
O1_2 C2_2 C7_2 N8_2 -1(3) . . . . ?
N3_2 C2_2 C7_2 N8_2 177.8(18) . . . . ?
O1_2 C2_2 C7_2 C6_2 -175.4(17) . . . . ?
N3_2 C2_2 C7_2 C6_2 3(2) . . . . ?
C7_2 N8_2 C9_2 N10_2 3(2) . . . . ?
C7_2 N8_2 C9_2 C12_2 176.4(18) . . . . ?
C6_2 N10_2 C9_2 N8_2 -2(2) . . . . ?
C18_2 N10_2 C9_2 N8_2 179.7(16) . . . . ?
C6_2 N10_2 C9_2 C12_2 -175.0(18) . . . . ?
C18_2 N10_2 C9_2 C12_2 7(3) . . . . ?
N8_2 C9_2 C12_2 C13_2 42(3) . . . . ?
N10_2 C9_2 C12_2 C13_2 -145.1(19) . . . . ?
N8_2 C9_2 C12_2 C17_2 -131(2) . . . . ?
N10_2 C9_2 C12_2 C17_2 42(3) . . . . ?
C17_2 C12_2 C13_2 C14_2 -5(2) . . . . ?
C9_2 C12_2 C13_2 C14_2 -178.2(18) . . . . ?
C12_2 C13_2 C14_2 C15_2 0(2) . . . . ?
C13_2 C14_2 C15_2 C16_2 2(4) . . . . ?
C14_2 C15_2 C16_2 C17_2 1(4) . . . . ?
C13_2 C12_2 C17_2 C16_2 8(3) . . . . ?
C9_2 C12_2 C17_2 C16_2 -179(2) . . . . ?
C15_2 C16_2 C17_2 C12_2 -6(4) . . . . ?
C20_2 O19_2 C18_2 N10_2 -104.7(14) . . . . ?
C20_2 O19_2 C18_2 C22_2 19.5(15) . . . . ?
C6_2 N10_2 C18_2 O19_2 89(2) . . . . ?
C9_2 N10_2 C18_2 O19_2 -93.4(19) . . . . ?
C6_2 N10_2 C18_2 C22_2 -30(2) . . . . ?
C9_2 N10_2 C18_2 C22_2 147.5(17) . . . . ?
C18_2 O19_2 C20_2 C28_2 112.2(14) . . . . ?
C18_2 O19_2 C20_2 C21_2 -13.6(18) . . . . ?
C24_2 O25_2 C21_2 C22_2 -2.1(17) . . . . ?
C24_2 O25_2 C21_2 C20_2 111.0(14) . . . . ?
O19_2 C20_2 C21_2 O25_2 -110.9(15) . . . . ?
C28_2 C20_2 C21_2 O25_2 130.3(15) . . . . ?
O19_2 C20_2 C21_2 C22_2 1.7(16) . . . . ?
C28_2 C20_2 C21_2 C22_2 -117.1(14) . . . . ?
C24_2 O23_2 C22_2 C21_2 -17.0(18) . . . . ?
C24_2 O23_2 C22_2 C18_2 -130.5(14) . . . . ?
O25_2 C21_2 C22_2 O23_2 11.3(16) . . . . ?
C20_2 C21_2 C22_2 O23_2 -107.6(14) . . . . ?
O25_2 C21_2 C22_2 C18_2 128.1(12) . . . . ?
C20_2 C21_2 C22_2 C18_2 9.2(13) . . . . ?
O19_2 C18_2 C22_2 O23_2 96.1(13) . . . . ?
N10_2 C18_2 C22_2 O23_2 -142.3(13) . . . . ?
O19_2 C18_2 C22_2 C21_2 -17.1(13) . . . . ?
N10_2 C18_2 C22_2 C21_2 104.5(13) . . . . ?
C22_2 O23_2 C24_2 O25_2 15.8(19) . . . . ?
C22_2 O23_2 C24_2 C27_2 132.9(18) . . . . ?
C22_2 O23_2 C24_2 C26_2 -106.6(19) . . . . ?
C21_2 O25_2 C24_2 O23_2 -8.0(18) . . . . ?
C21_2 O25_2 C24_2 C27_2 -128.1(17) . . . . ?
C21_2 O25_2 C24_2 C26_2 112.9(18) . . . . ?
O19_2 C20_2 C28_2 O29_2^a 168.2(18) . . . . ?
C21_2 C20_2 C28_2 O29_2^a -72(2) . . . . ?
O19_2 C20_2 C28_2 O29_2^b 57(2) . . . . ?
C21_2 C20_2 C28_2 O29_2^b 176.6(17) . . . . ?
C20_2 C28_2 O29_2^a Si30_2^a -159.1(17) . . . . ?
C28_2 O29_2^a Si30_2^a C32_2^a 22(3) . . . . ?
C28_2 O29_2^a Si30_2^a C33_2^a -98(2) . . . . ?
C28_2 O29_2^a Si30_2^a C31_2^a 143(2) . . . . ?
O29_2^a Si30_2^a C33_2^a C34_2^a -60.0(15) . . . . ?
C32_2^a Si30_2^a C33_2^a C34_2^a -179.5(13) . . . . ?
C31_2^a Si30_2^a C33_2^a C34_2^a 58.7(15) . . . . ?
O29_2^a Si30_2^a C33_2^a C35_2^a 61.1(14) . . . . ?
C32_2^a Si30_2^a C33_2^a C35_2^a -58.5(15) . . . . ?
C31_2^a Si30_2^a C33_2^a C35_2^a 179.8(12) . . . . ?
O29_2^a Si30_2^a C33_2^a C36_2^a 179.8(12) . . . . ?
C32_2^a Si30_2^a C33_2^a C36_2^a 60.3(14) . . . . ?
C31_2^a Si30_2^a C33_2^a C36_2^a -61.5(14) . . . . ?
C20_2 C28_2 O29_2^b Si30_2^b -127(2) . . . . ?
C28_2 O29_2^b Si30_2^b C31_2^b 42(3) . . . . ?
C28_2 O29_2^b Si30_2^b C33_2^b 163(2) . . . . ?
C28_2 O29_2^b Si30_2^b C32_2^b -80(3) . . . . ?
O29_2^b Si30_2^b C33_2^b C34_2^b -61.9(15) . . . . ?
C31_2^b Si30_2^b C33_2^b C34_2^b 58.0(16) . . . . ?
C32_2^b Si30_2^b C33_2^b C34_2^b -178.1(13) . . . . ?
O29_2^b Si30_2^b C33_2^b C35_2^b 58.2(15) . . . . ?
C31_2^b Si30_2^b C33_2^b C35_2^b 178.1(13) . . . . ?
C32_2^b Si30_2^b C33_2^b C35_2^b -58.0(15) . . . . ?
O29_2^b Si30_2^b C33_2^b C36_2^b 179.9(13) . . . . ?
C31_2^b Si30_2^b C33_2^b C36_2^b -60.2(15) . . . . ?
C32_2^b Si30_2^b C33_2^b C36_2^b 63.7(14) . . . . ?
Ba2 O1_3 C2_3 N3_3 31(3) . . . . ?
Ba2 O1_3 C2_3 C7_3 -152.8(14) . . . . ?
C4_3 N3_3 C2_3 O1_3 175.3(17) . . . . ?
C4_3 N3_3 C2_3 C7_3 -1(3) . . . . ?
C6_3 N5_3 C4_3 N11_3 -179.2(16) . . . . ?
C6_3 N5_3 C4_3 N3_3 -1(2) . . . . ?
C2_3 N3_3 C4_3 N5_3 0(3) . . . . ?
C2_3 N3_3 C4_3 N11_3 178.5(16) . . . . ?
C4_3 N5_3 C6_3 C7_3 3(3) . . . . ?
C4_3 N5_3 C6_3 N10_3 -176.0(16) . . . . ?
C9_3 N10_3 C6_3 N5_3 -179.6(16) . . . . ?
C18_3 N10_3 C6_3 N5_3 4(3) . . . . ?
C9_3 N10_3 C6_3 C7_3 1.0(18) . . . . ?
C18_3 N10_3 C6_3 C7_3 -175.8(14) . . . . ?
N5_3 C6_3 C7_3 N8_3 177.9(16) . . . . ?
N10_3 C6_3 C7_3 N8_3 -3(2) . . . . ?
N5_3 C6_3 C7_3 C2_3 -5(3) . . . . ?
N10_3 C6_3 C7_3 C2_3 174.8(16) . . . . ?
C9_3 N8_3 C7_3 C6_3 3(2) . . . . ?
C9_3 N8_3 C7_3 C2_3 -174(2) . . . . ?
O1_3 C2_3 C7_3 C6_3 -173.1(18) . . . . ?
N3_3 C2_3 C7_3 C6_3 3(3) . . . . ?
O1_3 C2_3 C7_3 N8_3 4(3) . . . . ?
N3_3 C2_3 C7_3 N8_3 -179.9(18) . . . . ?
C7_3 N8_3 C9_3 N10_3 -2.7(19) . . . . ?
C7_3 N8_3 C9_3 C12_3 178.9(15) . . . . ?
C6_3 N10_3 C9_3 N8_3 1.1(18) . . . . ?
C18_3 N10_3 C9_3 N8_3 178.1(13) . . . . ?
C6_3 N10_3 C9_3 C12_3 179.5(14) . . . . ?
C18_3 N10_3 C9_3 C12_3 -4(2) . . . . ?
N8_3 C9_3 C12_3 C13_3 44(2) . . . . ?
N10_3 C9_3 C12_3 C13_3 -134.3(15) . . . . ?
N8_3 C9_3 C12_3 C17_3 -131.6(16) . . . . ?
N10_3 C9_3 C12_3 C17_3 50(2) . . . . ?
C17_3 C12_3 C13_3 C14_3 -0.4(17) . . . . ?
C9_3 C12_3 C13_3 C14_3 -175.9(13) . . . . ?
C12_3 C13_3 C14_3 C15_3 -0.2(18) . . . . ?
C13_3 C14_3 C15_3 C16_3 2(2) . . . . ?
C14_3 C15_3 C16_3 C17_3 -3(3) . . . . ?
C15_3 C16_3 C17_3 C12_3 3(2) . . . . ?
C13_3 C12_3 C17_3 C16_3 -1(2) . . . . ?
C9_3 C12_3 C17_3 C16_3 174.7(13) . . . . ?
C20_3 O19_3 C18_3 N10_3 -105.6(11) . . . . ?
C20_3 O19_3 C18_3 C22_3 18.9(13) . . . . ?
C6_3 N10_3 C18_3 O19_3 85.2(16) . . . . ?
C9_3 N10_3 C18_3 O19_3 -91.1(15) . . . . ?
C6_3 N10_3 C18_3 C22_3 -35.4(18) . . . . ?
C9_3 N10_3 C18_3 C22_3 148.3(13) . . . . ?
C18_3 O19_3 C20_3 C28_3 106.3(12) . . . . ?
C18_3 O19_3 C20_3 C21_3 -15.0(13) . . . . ?
C24_3 O25_3 C21_3 C22_3 13.2(16) . . . . ?
C24_3 O25_3 C21_3 C20_3 126.2(12) . . . . ?
O19_3 C20_3 C21_3 O25_3 -108.4(11) . . . . ?
C28_3 C20_3 C21_3 O25_3 135.1(12) . . . . ?
O19_3 C20_3 C21_3 C22_3 4.5(13) . . . . ?
C28_3 C20_3 C21_3 C22_3 -112.0(12) . . . . ?
C24_3 O23_3 C22_3 C21_3 -29.2(13) . . . . ?
C24_3 O23_3 C22_3 C18_3 -139.6(10) . . . . ?
O25_3 C21_3 C22_3 O23_3 9.6(14) . . . . ?
C20_3 C21_3 C22_3 O23_3 -106.5(11) . . . . ?
O25_3 C21_3 C22_3 C18_3 122.0(12) . . . . ?
C20_3 C21_3 C22_3 C18_3 6.0(11) . . . . ?
O19_3 C18_3 C22_3 O23_3 94.6(10) . . . . ?
N10_3 C18_3 C22_3 O23_3 -142.5(10) . . . . ?
O19_3 C18_3 C22_3 C21_3 -14.7(11) . . . . ?
N10_3 C18_3 C22_3 C21_3 108.2(10) . . . . ?
C22_3 O23_3 C24_3 O25_3 37.6(13) . . . . ?
C22_3 O23_3 C24_3 C26_3 -78.6(13) . . . . ?
C22_3 O23_3 C24_3 C27_3 152.3(11) . . . . ?
C21_3 O25_3 C24_3 O23_3 -31.1(15) . . . . ?
C21_3 O25_3 C24_3 C26_3 85.7(14) . . . . ?
C21_3 O25_3 C24_3 C27_3 -145.5(13) . . . . ?
O19_3 C20_3 C28_3 O29_3^a 153.0(17) . . . . ?
C21_3 C20_3 C28_3 O29_3^a -89.9(18) . . . . ?
O19_3 C20_3 C28_3 O29_3^b 92(2) . . . . ?
C21_3 C20_3 C28_3 O29_3^b -150.9(19) . . . . ?
C20_3 C28_3 O29_3^a Si30_3^a -86(3) . . . . ?
C32_3^a Si30_3^a O29_3^a C28_3 61(3) . . . . ?
C33_3^a Si30_3^a O29_3^a C28_3 -61(3) . . . . ?
C31_3^a Si30_3^a O29_3^a C28_3 -178(3) . . . . ?
O29_3^a Si30_3^a C33_3^a C36_3^a -177.6(13) . . . . ?
C32_3^a Si30_3^a C33_3^a C36_3^a 59.8(15) . . . . ?
C31_3^a Si30_3^a C33_3^a C36_3^a -62.4(15) . . . . ?
O29_3^a Si30_3^a C33_3^a C34_3^a -56.6(16) . . . . ?
C32_3^a Si30_3^a C33_3^a C34_3^a -179.2(13) . . . . ?
C31_3^a Si30_3^a C33_3^a C34_3^a 58.6(16) . . . . ?
O29_3^a Si30_3^a C33_3^a C35_3^a 61.9(15) . . . . ?
C32_3^a Si30_3^a C33_3^a C35_3^a -60.7(15) . . . . ?
C31_3^a Si30_3^a C33_3^a C35_3^a 177.1(13) . . . . ?
C20_3 C28_3 O29_3^b Si30_3^b 129(2) . . . . ?
C33_3^b Si30_3^b O29_3^b C28_3 177(3) . . . . ?
C31_3^b Si30_3^b O29_3^b C28_3 59(3) . . . . ?
C32_3^b Si30_3^b O29_3^b C28_3 -62(3) . . . . ?
O29_3^b Si30_3^b C33_3^b C35_3^b 62.1(15) . . . . ?
C31_3^b Si30_3^b C33_3^b C35_3^b 179.3(13) . . . . ?
C32_3^b Si30_3^b C33_3^b C35_3^b -58.8(15) . . . . ?
O29_3^b Si30_3^b C33_3^b C34_3^b -59.2(16) . . . . ?
C31_3^b Si30_3^b C33_3^b C34_3^b 58.0(15) . . . . ?
C32_3^b Si30_3^b C33_3^b C34_3^b 179.9(13) . . . . ?
O29_3^b Si30_3^b C33_3^b C36_3^b -179.1(13) . . . . ?
C31_3^b Si30_3^b C33_3^b C36_3^b -61.9(15) . . . . ?
C32_3^b Si30_3^b C33_3^b C36_3^b 59.9(15) . . . . ?
Ba2 O1_4 C2_4 N3_4 37(2) . . . . ?
Ba2 O1_4 C2_4 C7_4 -146.6(14) . . . . ?
C4_4 N3_4 C2_4 O1_4 174.3(18) . . . . ?
C4_4 N3_4 C2_4 C7_4 -3(3) . . . . ?
C2_4 N3_4 C4_4 N5_4 -4(3) . . . . ?
C2_4 N3_4 C4_4 N11_4 177.1(18) . . . . ?
C6_4 N5_4 C4_4 N3_4 6(3) . . . . ?
C6_4 N5_4 C4_4 N11_4 -175(2) . . . . ?
C4_4 N5_4 C6_4 N10_4 179(2) . . . . ?
C4_4 N5_4 C6_4 C7_4 -3(3) . . . . ?
C9_4 N10_4 C6_4 N5_4 176(2) . . . . ?
C18_4 N10_4 C6_4 N5_4 4(3) . . . . ?
C9_4 N10_4 C6_4 C7_4 -3(2) . . . . ?
C18_4 N10_4 C6_4 C7_4 -174.7(16) . . . . ?
N5_4 C6_4 C7_4 N8_4 -177(2) . . . . ?
N10_4 C6_4 C7_4 N8_4 2(2) . . . . ?
N5_4 C6_4 C7_4 C2_4 -3(3) . . . . ?
N10_4 C6_4 C7_4 C2_4 175.3(17) . . . . ?
C9_4 N8_4 C7_4 C6_4 -1(2) . . . . ?
C9_4 N8_4 C7_4 C2_4 -173.0(19) . . . . ?
O1_4 C2_4 C7_4 C6_4 -171.0(18) . . . . ?
N3_4 C2_4 C7_4 C6_4 6(3) . . . . ?
O1_4 C2_4 C7_4 N8_4 1(3) . . . . ?
N3_4 C2_4 C7_4 N8_4 177.7(18) . . . . ?
C7_4 N8_4 C9_4 N10_4 -1(2) . . . . ?
C7_4 N8_4 C9_4 C12_4 -177.2(16) . . . . ?
C6_4 N10_4 C9_4 N8_4 2(2) . . . . ?
C18_4 N10_4 C9_4 N8_4 174.8(14) . . . . ?
C6_4 N10_4 C9_4 C12_4 178.4(16) . . . . ?
C18_4 N10_4 C9_4 C12_4 -9(3) . . . . ?
N8_4 C9_4 C12_4 C13_4 39(2) . . . . ?
N10_4 C9_4 C12_4 C13_4 -136.8(16) . . . . ?
N8_4 C9_4 C12_4 C17_4 -139.0(17) . . . . ?
N10_4 C9_4 C12_4 C17_4 45(2) . . . . ?
C17_4 C12_4 C13_4 C14_4 -1.8(18) . . . . ?
C9_4 C12_4 C13_4 C14_4 -179.7(14) . . . . ?
C12_4 C13_4 C14_4 C15_4 -2.6(19) . . . . ?
C13_4 C14_4 C15_4 C16_4 4(3) . . . . ?
C14_4 C15_4 C16_4 C17_4 -2(3) . . . . ?
C15_4 C16_4 C17_4 C12_4 -2(3) . . . . ?
C13_4 C12_4 C17_4 C16_4 4(2) . . . . ?
C9_4 C12_4 C17_4 C16_4 -177.8(15) . . . . ?
C20_4 O19_4 C18_4 N10_4 -107.1(13) . . . . ?
C20_4 O19_4 C18_4 C22_4 18.8(15) . . . . ?
C6_4 N10_4 C18_4 O19_4 88(2) . . . . ?
C9_4 N10_4 C18_4 O19_4 -83.1(18) . . . . ?
C6_4 N10_4 C18_4 C22_4 -34(2) . . . . ?
C9_4 N10_4 C18_4 C22_4 154.7(15) . . . . ?
C18_4 O19_4 C20_4 C28_4 110.5(16) . . . . ?
C18_4 O19_4 C20_4 C21_4 -14.5(17) . . . . ?
C24_4 O25_4 C21_4 C20_4 123.3(16) . . . . ?
C24_4 O25_4 C21_4 C22_4 11(2) . . . . ?
O19_4 C20_4 C21_4 O25_4 -107.6(14) . . . . ?
C28_4 C20_4 C21_4 O25_4 128.4(16) . . . . ?
O19_4 C20_4 C21_4 C22_4 3.9(16) . . . . ?
C28_4 C20_4 C21_4 C22_4 -120.1(16) . . . . ?
C24_4 O23_4 C22_4 C18_4 -137.8(12) . . . . ?
C24_4 O23_4 C22_4 C21_4 -27.8(15) . . . . ?
O19_4 C18_4 C22_4 O23_4 94.0(13) . . . . ?
N10_4 C18_4 C22_4 O23_4 -140.4(12) . . . . ?
O19_4 C18_4 C22_4 C21_4 -14.9(13) . . . . ?
N10_4 C18_4 C22_4 C21_4 110.7(12) . . . . ?
O25_4 C21_4 C22_4 O23_4 10.2(17) . . . . ?
C20_4 C21_4 C22_4 O23_4 -104.6(13) . . . . ?
O25_4 C21_4 C22_4 C18_4 121.2(14) . . . . ?
C20_4 C21_4 C22_4 C18_4 6.5(14) . . . . ?
C21_4 O25_4 C24_4 O23_4 -27.9(19) . . . . ?
C21_4 O25_4 C24_4 C26_4 89.7(19) . . . . ?
C21_4 O25_4 C24_4 C27_4 -143.1(18) . . . . ?
C22_4 O23_4 C24_4 O25_4 34.8(16) . . . . ?
C22_4 O23_4 C24_4 C26_4 -82.2(17) . . . . ?
C22_4 O23_4 C24_4 C27_4 150.5(15) . . . . ?
O19_4 C20_4 C28_4 O29_4 63(3) . . . . ?
C21_4 C20_4 C28_4 O29_4 -175.9(18) . . . . ?
C20_4 C28_4 O29_4 Si30_4 -133(2) . . . . ?
C28_4 O29_4 Si30_4 C32_4 -80(3) . . . . ?
C28_4 O29_4 Si30_4 C33_4 160(3) . . . . ?
C28_4 O29_4 Si30_4 C31_4 43(3) . . . . ?
O29_4 Si30_4 C33_4 C36_4 -178.8(13) . . . . ?
C32_4 Si30_4 C33_4 C36_4 61.5(15) . . . . ?
C31_4 Si30_4 C33_4 C36_4 -62.1(14) . . . . ?
O29_4 Si30_4 C33_4 C35_4 61.7(15) . . . . ?
C32_4 Si30_4 C33_4 C35_4 -57.9(15) . . . . ?
C31_4 Si30_4 C33_4 C35_4 178.5(13) . . . . ?
O29_4 Si30_4 C33_4 C34_4 -60.1(15) . . . . ?
C32_4 Si30_4 C33_4 C34_4 -179.7(13) . . . . ?
C31_4 Si30_4 C33_4 C34_4 56.7(15) . . . . ?
C33_5 Si30_5 O29_5 C28_5 -161.6(13) . . . . ?
C32_5 Si30_5 O29_5 C28_5 -39.1(16) . . . . ?
C31_5 Si30_5 O29_5 C28_5 77.8(15) . . . . ?
Ba2 O1_5 C2_5 N3_5 38(2) . . . . ?
Ba2 O1_5 C2_5 C7_5 -150.7(11) . . . . ?
C4_5 N3_5 C2_5 O1_5 178.6(15) . . . . ?
C4_5 N3_5 C2_5 C7_5 6(2) . . . . ?
C2_5 N3_5 C4_5 N5_5 -5(3) . . . . ?
C2_5 N3_5 C4_5 N11_5 176.2(15) . . . . ?
C6_5 N5_5 C4_5 N3_5 2(2) . . . . ?
C6_5 N5_5 C4_5 N11_5 -178.9(15) . . . . ?
C4_5 N5_5 C6_5 C7_5 -2(2) . . . . ?
C4_5 N5_5 C6_5 N10_5 -177.1(15) . . . . ?
C9_5 N10_5 C6_5 N5_5 178.6(15) . . . . ?
C18_5 N10_5 C6_5 N5_5 -4(2) . . . . ?
C9_5 N10_5 C6_5 C7_5 2.5(16) . . . . ?
C18_5 N10_5 C6_5 C7_5 179.6(12) . . . . ?
C9_5 N8_5 C7_5 C6_5 3.3(17) . . . . ?
C9_5 N8_5 C7_5 C2_5 178.8(16) . . . . ?
N5_5 C6_5 C7_5 N8_5 -179.5(16) . . . . ?
N10_5 C6_5 C7_5 N8_5 -3.7(17) . . . . ?
N5_5 C6_5 C7_5 C2_5 4(3) . . . . ?
N10_5 C6_5 C7_5 C2_5 -179.9(13) . . . . ?
O1_5 C2_5 C7_5 N8_5 7(3) . . . . ?
N3_5 C2_5 C7_5 N8_5 178.9(15) . . . . ?
O1_5 C2_5 C7_5 C6_5 -177.7(15) . . . . ?
N3_5 C2_5 C7_5 C6_5 -6(2) . . . . ?
C7_5 N8_5 C9_5 N10_5 -1.6(17) . . . . ?
C7_5 N8_5 C9_5 C12_5 175.9(13) . . . . ?
C6_5 N10_5 C9_5 N8_5 -0.6(17) . . . . ?
C18_5 N10_5 C9_5 N8_5 -177.6(12) . . . . ?
C6_5 N10_5 C9_5 C12_5 -178.1(14) . . . . ?
C18_5 N10_5 C9_5 C12_5 5(2) . . . . ?
N8_5 C9_5 C12_5 C13_5 45.0(19) . . . . ?
N10_5 C9_5 C12_5 C13_5 -137.8(14) . . . . ?
N8_5 C9_5 C12_5 C17_5 -128.7(15) . . . . ?
N10_5 C9_5 C12_5 C17_5 49(2) . . . . ?
C17_5 C12_5 C13_5 C14_5 -0.2(16) . . . . ?
C9_5 C12_5 C13_5 C14_5 -173.8(12) . . . . ?
C12_5 C13_5 C14_5 C15_5 0.3(18) . . . . ?
C13_5 C14_5 C15_5 C16_5 -2(2) . . . . ?
C14_5 C15_5 C16_5 C17_5 3(2) . . . . ?
C13_5 C12_5 C17_5 C16_5 1.4(19) . . . . ?
C9_5 C12_5 C17_5 C16_5 175.1(12) . . . . ?
C15_5 C16_5 C17_5 C12_5 -3(2) . . . . ?
C20_5 O19_5 C18_5 N10_5 -117.2(10) . . . . ?
C20_5 O19_5 C18_5 C22_5 6.6(13) . . . . ?
C9_5 N10_5 C18_5 O19_5 -102.9(15) . . . . ?
C6_5 N10_5 C18_5 O19_5 80.7(15) . . . . ?
C9_5 N10_5 C18_5 C22_5 136.1(13) . . . . ?
C6_5 N10_5 C18_5 C22_5 -40.3(17) . . . . ?
C18_5 O19_5 C20_5 C28_5 115.2(11) . . . . ?
C18_5 O19_5 C20_5 C21_5 -7.0(13) . . . . ?
C24_5 O25_5 C21_5 C22_5 -7.3(15) . . . . ?
C24_5 O25_5 C21_5 C20_5 107.7(13) . . . . ?
O19_5 C20_5 C21_5 O25_5 -110.5(11) . . . . ?
C28_5 C20_5 C21_5 O25_5 127.9(11) . . . . ?
O19_5 C20_5 C21_5 C22_5 4.5(12) . . . . ?
C28_5 C20_5 C21_5 C22_5 -117.1(11) . . . . ?
C24_5 O23_5 C22_5 C21_5 5.7(14) . . . . ?
C24_5 O23_5 C22_5 C18_5 -108.2(11) . . . . ?
O25_5 C21_5 C22_5 O23_5 0.9(13) . . . . ?
C20_5 C21_5 C22_5 O23_5 -118.0(10) . . . . ?
O25_5 C21_5 C22_5 C18_5 118.2(11) . . . . ?
C20_5 C21_5 C22_5 C18_5 -0.8(11) . . . . ?
O19_5 C18_5 C22_5 O23_5 110.8(10) . . . . ?
N10_5 C18_5 C22_5 O23_5 -126.9(10) . . . . ?
O19_5 C18_5 C22_5 C21_5 -3.3(12) . . . . ?
N10_5 C18_5 C22_5 C21_5 119.0(10) . . . . ?
C21_5 O25_5 C24_5 O23_5 11.1(17) . . . . ?
C21_5 O25_5 C24_5 C26_5 141.1(17) . . . . ?
C21_5 O25_5 C24_5 C27_5 -102.3(17) . . . . ?
C22_5 O23_5 C24_5 O25_5 -10.4(16) . . . . ?
C22_5 O23_5 C24_5 C26_5 -137.9(18) . . . . ?
C22_5 O23_5 C24_5 C27_5 101.4(17) . . . . ?
Si30_5 O29_5 C28_5 C20_5 -116.4(12) . . . . ?
O19_5 C20_5 C28_5 O29_5 64.7(15) . . . . ?
C21_5 C20_5 C28_5 O29_5 -176.3(10) . . . . ?
O29_5 Si30_5 C33_5 C34_5 -59.2(13) . . . . ?
C32_5 Si30_5 C33_5 C34_5 -180.0(12) . . . . ?
C31_5 Si30_5 C33_5 C34_5 60.4(13) . . . . ?
O29_5 Si30_5 C33_5 C35_5 60.7(13) . . . . ?
C32_5 Si30_5 C33_5 C35_5 -60.0(13) . . . . ?
C31_5 Si30_5 C33_5 C35_5 -179.6(12) . . . . ?
O29_5 Si30_5 C33_5 C36_5 179.5(11) . . . . ?
C32_5 Si30_5 C33_5 C36_5 58.7(14) . . . . ?
C31_5 Si30_5 C33_5 C36_5 -60.9(14) . . . . ?
C33_6 Si30_6 O29_6 C28_6 -65(3) . . . . ?
C32_6 Si30_6 O29_6 C28_6 59(3) . . . . ?
C31_6 Si30_6 O29_6 C28_6 177(2) . . . . ?
Ba2 O1_6 C2_6 N3_6 36(2) . . . . ?
Ba2 O1_6 C2_6 C7_6 -137.4(13) . . . . ?
C4_6 N3_6 C2_6 O1_6 -177.8(15) . . . . ?
C4_6 N3_6 C2_6 C7_6 -4(2) . . . . ?
C6_6 N5_6 C4_6 N11_6 -177.9(15) . . . . ?
C6_6 N5_6 C4_6 N3_6 3(2) . . . . ?
C2_6 N3_6 C4_6 N5_6 1(3) . . . . ?
C2_6 N3_6 C4_6 N11_6 -178.6(15) . . . . ?
C4_6 N5_6 C6_6 C7_6 -3(3) . . . . ?
C4_6 N5_6 C6_6 N10_6 176.7(16) . . . . ?
C9_6 N10_6 C6_6 N5_6 -179.1(17) . . . . ?
C18_6 N10_6 C6_6 N5_6 2(3) . . . . ?
C9_6 N10_6 C6_6 C7_6 0.9(19) . . . . ?
C18_6 N10_6 C6_6 C7_6 -178.4(15) . . . . ?
N5_6 C6_6 C7_6 N8_6 -179.8(16) . . . . ?
N10_6 C6_6 C7_6 N8_6 0(2) . . . . ?
N5_6 C6_6 C7_6 C2_6 1(3) . . . . ?
N10_6 C6_6 C7_6 C2_6 -179.5(15) . . . . ?
C9_6 N8_6 C7_6 C6_6 -1(2) . . . . ?
C9_6 N8_6 C7_6 C2_6 178.3(19) . . . . ?
O1_6 C2_6 C7_6 C6_6 176.8(16) . . . . ?
N3_6 C2_6 C7_6 C6_6 3(2) . . . . ?
O1_6 C2_6 C7_6 N8_6 -3(3) . . . . ?
N3_6 C2_6 C7_6 N8_6 -176.5(17) . . . . ?
C7_6 N8_6 C9_6 N10_6 2(2) . . . . ?
C7_6 N8_6 C9_6 C12_6 -175.5(16) . . . . ?
C6_6 N10_6 C9_6 N8_6 -2(2) . . . . ?
C18_6 N10_6 C9_6 N8_6 177.6(14) . . . . ?
C6_6 N10_6 C9_6 C12_6 175.4(17) . . . . ?
C18_6 N10_6 C9_6 C12_6 -5(3) . . . . ?
N8_6 C9_6 C12_6 C13_6 38(2) . . . . ?
N10_6 C9_6 C12_6 C13_6 -139.0(17) . . . . ?
N8_6 C9_6 C12_6 C17_6 -139.1(18) . . . . ?
N10_6 C9_6 C12_6 C17_6 44(3) . . . . ?
C17_6 C12_6 C13_6 C14_6 -2(2) . . . . ?
C9_6 C12_6 C13_6 C14_6 -179.1(16) . . . . ?
C12_6 C13_6 C14_6 C15_6 -1(2) . . . . ?
C13_6 C14_6 C15_6 C16_6 -1(3) . . . . ?
C14_6 C15_6 C16_6 C17_6 5(3) . . . . ?
C15_6 C16_6 C17_6 C12_6 -8(3) . . . . ?
C13_6 C12_6 C17_6 C16_6 6(3) . . . . ?
C9_6 C12_6 C17_6 C16_6 -176.8(17) . . . . ?
C20_6 O19_6 C18_6 N10_6 -132.4(10) . . . . ?
C20_6 O19_6 C18_6 C22_6 -3.7(14) . . . . ?
C9_6 N10_6 C18_6 O19_6 -95.4(18) . . . . ?
C6_6 N10_6 C18_6 O19_6 83.9(18) . . . . ?
C9_6 N10_6 C18_6 C22_6 139.8(16) . . . . ?
C6_6 N10_6 C18_6 C22_6 -41(2) . . . . ?
C18_6 O19_6 C20_6 C28_6 113.8(13) . . . . ?
C18_6 O19_6 C20_6 C21_6 -9.6(14) . . . . ?
C24_6 O25_6 C21_6 C20_6 152.3(10) . . . . ?
C24_6 O25_6 C21_6 C22_6 40.8(13) . . . . ?
O19_6 C20_6 C21_6 O25_6 -89.9(12) . . . . ?
C28_6 C20_6 C21_6 O25_6 152.3(12) . . . . ?
O19_6 C20_6 C21_6 C22_6 18.8(13) . . . . ?
C28_6 C20_6 C21_6 C22_6 -99.0(13) . . . . ?
C24_6 O23_6 C22_6 C18_6 -106.3(11) . . . . ?
C24_6 O23_6 C22_6 C21_6 3.8(13) . . . . ?
O19_6 C18_6 C22_6 O23_6 126.1(10) . . . . ?
N10_6 C18_6 C22_6 O23_6 -110.3(12) . . . . ?
O19_6 C18_6 C22_6 C21_6 15.0(12) . . . . ?
N10_6 C18_6 C22_6 C21_6 138.6(10) . . . . ?
O25_6 C21_6 C22_6 O23_6 -27.7(13) . . . . ?
C20_6 C21_6 C22_6 O23_6 -138.7(10) . . . . ?
O25_6 C21_6 C22_6 C18_6 90.9(11) . . . . ?
C20_6 C21_6 C22_6 C18_6 -20.1(12) . . . . ?
C21_6 O25_6 C24_6 O23_6 -39.4(13) . . . . ?
C21_6 O25_6 C24_6 C27_6 -156.1(13) . . . . ?
C21_6 O25_6 C24_6 C26_6 80.4(15) . . . . ?
C22_6 O23_6 C24_6 O25_6 21.5(13) . . . . ?
C22_6 O23_6 C24_6 C27_6 136.5(14) . . . . ?
C22_6 O23_6 C24_6 C26_6 -95.1(17) . . . . ?
Si30_6 O29_6 C28_6 C20_6 172.1(18) . . . . ?
O19_6 C20_6 C28_6 O29_6 -172.8(14) . . . . ?
C21_6 C20_6 C28_6 O29_6 -55.9(18) . . . . ?
O29_6 Si30_6 C33_6 C35_6 61.7(14) . . . . ?
C32_6 Si30_6 C33_6 C35_6 -60.8(14) . . . . ?
C31_6 Si30_6 C33_6 C35_6 -179.8(12) . . . . ?
O29_6 Si30_6 C33_6 C36_6 179.1(12) . . . . ?
C32_6 Si30_6 C33_6 C36_6 56.6(15) . . . . ?
C31_6 Si30_6 C33_6 C36_6 -62.3(14) . . . . ?
O29_6 Si30_6 C33_6 C34_6 -56.0(15) . . . . ?
C32_6 Si30_6 C33_6 C34_6 -178.6(13) . . . . ?
C31_6 Si30_6 C33_6 C34_6 62.5(14) . . . . ?
C31_7 Si30_7 O29_7 C28_7 36(3) . . . . ?
C33_7 Si30_7 O29_7 C28_7 156(3) . . . . ?
C32_7 Si30_7 O29_7 C28_7 -86(3) . . . . ?
Ba2 O1_7 C2_7 N3_7 42(2) . . . . ?
Ba2 O1_7 C2_7 C7_7 -136.4(15) . . . . ?
C4_7 N3_7 C2_7 O1_7 -173.5(18) . . . . ?
C4_7 N3_7 C2_7 C7_7 5(3) . . . . ?
C2_7 N3_7 C4_7 N11_7 179.2(19) . . . . ?
C2_7 N3_7 C4_7 N5_7 -10(3) . . . . ?
C6_7 N5_7 C4_7 N11_7 179(2) . . . . ?
C6_7 N5_7 C4_7 N3_7 8(3) . . . . ?
C4_7 N5_7 C6_7 C7_7 -4(3) . . . . ?
C4_7 N5_7 C6_7 N10_7 175(2) . . . . ?
C9_7 N10_7 C6_7 N5_7 -178.2(19) . . . . ?
C18_7 N10_7 C6_7 N5_7 -3(3) . . . . ?
C9_7 N10_7 C6_7 C7_7 1(2) . . . . ?
C18_7 N10_7 C6_7 C7_7 175.5(16) . . . . ?
N5_7 C6_7 C7_7 N8_7 178.7(19) . . . . ?
N10_7 C6_7 C7_7 N8_7 0(2) . . . . ?
N5_7 C6_7 C7_7 C2_7 0(3) . . . . ?
N10_7 C6_7 C7_7 C2_7 -179.2(16) . . . . ?
C9_7 N8_7 C7_7 C6_7 0(2) . . . . ?
C9_7 N8_7 C7_7 C2_7 178.4(19) . . . . ?
O1_7 C2_7 C7_7 C6_7 178.2(18) . . . . ?
N3_7 C2_7 C7_7 C6_7 0(2) . . . . ?
O1_7 C2_7 C7_7 N8_7 -1(3) . . . . ?
N3_7 C2_7 C7_7 N8_7 -178.8(18) . . . . ?
C7_7 N8_7 C9_7 N10_7 0.9(19) . . . . ?
C7_7 N8_7 C9_7 C12_7 -179.6(15) . . . . ?
C6_7 N10_7 C9_7 N8_7 -1(2) . . . . ?
C18_7 N10_7 C9_7 N8_7 -176.2(14) . . . . ?
C6_7 N10_7 C9_7 C12_7 179.6(16) . . . . ?
C18_7 N10_7 C9_7 C12_7 4(3) . . . . ?
N8_7 C9_7 C12_7 C13_7 41(2) . . . . ?
N10_7 C9_7 C12_7 C13_7 -140.0(16) . . . . ?
N8_7 C9_7 C12_7 C17_7 -140.6(18) . . . . ?
N10_7 C9_7 C12_7 C17_7 39(3) . . . . ?
C17_7 C12_7 C13_7 C14_7 1(2) . . . . ?
C9_7 C12_7 C13_7 C14_7 179.8(14) . . . . ?
C12_7 C13_7 C14_7 C15_7 1(2) . . . . ?
C13_7 C14_7 C15_7 C16_7 -1(3) . . . . ?
C14_7 C15_7 C16_7 C17_7 0(4) . . . . ?
C15_7 C16_7 C17_7 C12_7 3(4) . . . . ?
C13_7 C12_7 C17_7 C16_7 -3(3) . . . . ?
C9_7 C12_7 C17_7 C16_7 178.4(19) . . . . ?
C20_7 O19_7 C18_7 N10_7 -113.7(14) . . . . ?
C20_7 O19_7 C18_7 C22_7 10.8(17) . . . . ?
C6_7 N10_7 C18_7 O19_7 93(2) . . . . ?
C9_7 N10_7 C18_7 O19_7 -93.2(18) . . . . ?
C6_7 N10_7 C18_7 C22_7 -28(2) . . . . ?
C9_7 N10_7 C18_7 C22_7 146.3(15) . . . . ?
C18_7 O19_7 C20_7 C28_7 106.9(19) . . . . ?
C18_7 O19_7 C20_7 C21_7 -12.5(18) . . . . ?
C24_7 O25_7 C21_7 C22_7 -2(2) . . . . ?
C24_7 O25_7 C21_7 C20_7 109.3(18) . . . . ?
O19_7 C20_7 C21_7 O25_7 -103.6(15) . . . . ?
C28_7 C20_7 C21_7 O25_7 138(2) . . . . ?
O19_7 C20_7 C21_7 C22_7 8.6(16) . . . . ?
C28_7 C20_7 C21_7 C22_7 -110(2) . . . . ?
C24_7 O23_7 C22_7 C21_7 11.8(17) . . . . ?
C24_7 O23_7 C22_7 C18_7 -105.1(14) . . . . ?
O25_7 C21_7 C22_7 O23_7 -5.8(19) . . . . ?
C20_7 C21_7 C22_7 O23_7 -122.7(13) . . . . ?
O25_7 C21_7 C22_7 C18_7 114.6(15) . . . . ?
C20_7 C21_7 C22_7 C18_7 -2.4(15) . . . . ?
O19_7 C18_7 C22_7 O23_7 111.7(14) . . . . ?
N10_7 C18_7 C22_7 O23_7 -126.4(14) . . . . ?
O19_7 C18_7 C22_7 C21_7 -4.8(15) . . . . ?
N10_7 C18_7 C22_7 C21_7 117.1(13) . . . . ?
C21_7 O25_7 C24_7 O23_7 9(2) . . . . ?
C21_7 O25_7 C24_7 C27_7 -109(2) . . . . ?
C21_7 O25_7 C24_7 C26_7 126.1(19) . . . . ?
C22_7 O23_7 C24_7 O25_7 -13.2(19) . . . . ?
C22_7 O23_7 C24_7 C27_7 106.5(19) . . . . ?
C22_7 O23_7 C24_7 C26_7 -132.3(17) . . . . ?
Si30_7 O29_7 C28_7 C20_7 -144(2) . . . . ?
O19_7 C20_7 C28_7 O29_7 54(3) . . . . ?
C21_7 C20_7 C28_7 O29_7 173(2) . . . . ?
O29_7 Si30_7 C33_7 C34_7 -62.1(15) . . . . ?
C31_7 Si30_7 C33_7 C34_7 58.5(15) . . . . ?
C32_7 Si30_7 C33_7 C34_7 -178.9(13) . . . . ?
O29_7 Si30_7 C33_7 C35_7 59.9(15) . . . . ?
C31_7 Si30_7 C33_7 C35_7 -179.5(13) . . . . ?
C32_7 Si30_7 C33_7 C35_7 -56.9(15) . . . . ?
O29_7 Si30_7 C33_7 C36_7 178.3(12) . . . . ?
C31_7 Si30_7 C33_7 C36_7 -61.2(15) . . . . ?
C32_7 Si30_7 C33_7 C36_7 61.4(15) . . . . ?
Ba2 O1_8 C2_8 N3_8 38(2) . . . . ?
Ba2 O1_8 C2_8 C7_8 -137.8(12) . . . . ?
C4_8 N3_8 C2_8 O1_8 177.5(14) . . . . ?
C4_8 N3_8 C2_8 C7_8 -6(2) . . . . ?
C6_8 N5_8 C4_8 N3_8 -1(2) . . . . ?
C6_8 N5_8 C4_8 N11_8 -178.6(14) . . . . ?
C2_8 N3_8 C4_8 N5_8 4(3) . . . . ?
C2_8 N3_8 C4_8 N11_8 -178.4(15) . . . . ?
C4_8 N5_8 C6_8 C7_8 1(2) . . . . ?
C4_8 N5_8 C6_8 N10_8 -179.7(15) . . . . ?
C9_8 N10_8 C6_8 N5_8 -179.8(16) . . . . ?
C18_8 N10_8 C6_8 N5_8 7(3) . . . . ?
C9_8 N10_8 C6_8 C7_8 -0.4(17) . . . . ?
C18_8 N10_8 C6_8 C7_8 -174.0(13) . . . . ?
N5_8 C6_8 C7_8 N8_8 177.2(16) . . . . ?
N10_8 C6_8 C7_8 N8_8 -2.1(18) . . . . ?
N5_8 C6_8 C7_8 C2_8 -4(3) . . . . ?
N10_8 C6_8 C7_8 C2_8 176.6(14) . . . . ?
C9_8 N8_8 C7_8 C6_8 3.8(18) . . . . ?
C9_8 N8_8 C7_8 C2_8 -174.6(17) . . . . ?
O1_8 C2_8 C7_8 C6_8 -178.0(15) . . . . ?
N3_8 C2_8 C7_8 C6_8 6(2) . . . . ?
O1_8 C2_8 C7_8 N8_8 0(3) . . . . ?
N3_8 C2_8 C7_8 N8_8 -175.7(15) . . . . ?
C7_8 N8_8 C9_8 N10_8 -4.2(18) . . . . ?
C7_8 N8_8 C9_8 C12_8 -177.2(14) . . . . ?
C6_8 N10_8 C9_8 N8_8 3.0(18) . . . . ?
C18_8 N10_8 C9_8 N8_8 176.7(13) . . . . ?
C6_8 N10_8 C9_8 C12_8 175.6(15) . . . . ?
C18_8 N10_8 C9_8 C12_8 -11(2) . . . . ?
N8_8 C9_8 C12_8 C13_8 35(2) . . . . ?
N10_8 C9_8 C12_8 C13_8 -136.6(15) . . . . ?
N8_8 C9_8 C12_8 C17_8 -139.2(19) . . . . ?
N10_8 C9_8 C12_8 C17_8 49(3) . . . . ?
C17_8 C12_8 C13_8 C14_8 -2(2) . . . . ?
C9_8 C12_8 C13_8 C14_8 -177.2(16) . . . . ?
C12_8 C13_8 C14_8 C15_8 0(2) . . . . ?
C13_8 C14_8 C15_8 C16_8 3(3) . . . . ?
C14_8 C15_8 C16_8 C17_8 -3(4) . . . . ?
C13_8 C12_8 C17_8 C16_8 2(3) . . . . ?
C9_8 C12_8 C17_8 C16_8 177(2) . . . . ?
C15_8 C16_8 C17_8 C12_8 0(4) . . . . ?
C20_8 O19_8 C18_8 N10_8 -96.9(10) . . . . ?
C20_8 O19_8 C18_8 C22_8 28.1(11) . . . . ?
C6_8 N10_8 C18_8 O19_8 90.6(16) . . . . ?
C9_8 N10_8 C18_8 O19_8 -81.7(16) . . . . ?
C6_8 N10_8 C18_8 C22_8 -29.0(19) . . . . ?
C9_8 N10_8 C18_8 C22_8 158.7(13) . . . . ?
C18_8 O19_8 C20_8 C28_8 101.5(11) . . . . ?
C18_8 O19_8 C20_8 C21_8 -23.5(12) . . . . ?
C24_8 O25_8 C21_8 C22_8 14.0(10) . . . . ?
C24_8 O25_8 C21_8 C20_8 126.6(9) . . . . ?
O19_8 C20_8 C21_8 O25_8 -104.4(10) . . . . ?
C28_8 C20_8 C21_8 O25_8 132.7(11) . . . . ?
O19_8 C20_8 C21_8 C22_8 8.3(12) . . . . ?
C28_8 C20_8 C21_8 C22_8 -114.6(11) . . . . ?
C24_8 O23_8 C22_8 C21_8 -27.7(10) . . . . ?
C24_8 O23_8 C22_8 C18_8 -140.1(8) . . . . ?
O25_8 C21_8 C22_8 O23_8 8.9(10) . . . . ?
C20_8 C21_8 C22_8 O23_8 -107.3(9) . . . . ?
O25_8 C21_8 C22_8 C18_8 123.7(8) . . . . ?
C20_8 C21_8 C22_8 C18_8 7.4(11) . . . . ?
O19_8 C18_8 C22_8 O23_8 90.8(10) . . . . ?
N10_8 C18_8 C22_8 O23_8 -145.6(10) . . . . ?
O19_8 C18_8 C22_8 C21_8 -21.1(10) . . . . ?
N10_8 C18_8 C22_8 C21_8 102.4(10) . . . . ?
C21_8 O25_8 C24_8 O23_8 -31.5(10) . . . . ?
C21_8 O25_8 C24_8 C26_8 -148.5(9) . . . . ?
C21_8 O25_8 C24_8 C27_8 85.2(10) . . . . ?
C22_8 O23_8 C24_8 O25_8 37.2(10) . . . . ?
C22_8 O23_8 C24_8 C26_8 154.0(10) . . . . ?
C22_8 O23_8 C24_8 C27_8 -81.2(11) . . . . ?
O19_8 C20_8 C28_8 O29_8^a 73.3(16) . . . . ?
C21_8 C20_8 C28_8 O29_8^a -166.8(13) . . . . ?
O19_8 C20_8 C28_8 O29_8^b 70.8(19) . . . . ?
C21_8 C20_8 C28_8 O29_8^b -169.2(16) . . . . ?
C20_8 C28_8 O29_8^a Si30_8^a -103(2) . . . . ?
C32_8^a Si30_8^a O29_8^a C28_8 -8(3) . . . . ?
C33_8^a Si30_8^a O29_8^a C28_8 -129(2) . . . . ?
C31_8^a Si30_8^a O29_8^a C28_8 114(3) . . . . ?
O29_8^a Si30_8^a C33_8^a C35_8^a 63.4(14) . . . . ?
C32_8^a Si30_8^a C33_8^a C35_8^a -59.7(14) . . . . ?
C31_8^a Si30_8^a C33_8^a C35_8^a 179.6(13) . . . . ?
O29_8^a Si30_8^a C33_8^a C34_8^a -58.3(15) . . . . ?
C32_8^a Si30_8^a C33_8^a C34_8^a 178.6(13) . . . . ?
C31_8^a Si30_8^a C33_8^a C34_8^a 57.9(15) . . . . ?
O29_8^a Si30_8^a C33_8^a C36_8^a -178.1(13) . . . . ?
C32_8^a Si30_8^a C33_8^a C36_8^a 58.9(15) . . . . ?
C31_8^a Si30_8^a C33_8^a C36_8^a -61.8(14) . . . . ?
C20_8 C28_8 O29_8^b Si30_8^b -145.8(17) . . . . ?
C33_8^b Si30_8^b O29_8^b C28_8 152(2) . . . . ?
C32_8^b Si30_8^b O29_8^b C28_8 -84(2) . . . . ?
C31_8^b Si30_8^b O29_8^b C28_8 33(2) . . . . ?
O29_8^b Si30_8^b C33_8^b C34_8^b -58.6(15) . . . . ?
C32_8^b Si30_8^b C33_8^b C34_8^b 179.5(13) . . . . ?
C31_8^b Si30_8^b C33_8^b C34_8^b 58.0(16) . . . . ?
O29_8^b Si30_8^b C33_8^b C36_8^b -179.2(13) . . . . ?
C32_8^b Si30_8^b C33_8^b C36_8^b 58.9(15) . . . . ?
C31_8^b Si30_8^b C33_8^b C36_8^b -62.6(15) . . . . ?
O29_8^b Si30_8^b C33_8^b C35_8^b 63.3(14) . . . . ?
C32_8^b Si30_8^b C33_8^b C35_8^b -58.6(15) . . . . ?
C31_8^b Si30_8^b C33_8^b C35_8^b 179.9(13) . . . . ?
C32_9 Si30_9 O29_9 C28_9 -68.5(16) . . . . ?
C33_9 Si30_9 O29_9 C28_9 170.7(13) . . . . ?
C31_9 Si30_9 O29_9 C28_9 52.6(16) . . . . ?
Ba1 O1_9 C2_9 N3_9 35.4(17) . . . . ?
Ba1 O1_9 C2_9 C7_9 -142.6(11) . . . . ?
C4_9 N3_9 C2_9 O1_9 179.4(13) . . . . ?
C4_9 N3_9 C2_9 C7_9 -2.4(19) . . . . ?
C6_9 N5_9 C4_9 N11_9 -179.7(13) . . . . ?
C6_9 N5_9 C4_9 N3_9 1(2) . . . . ?
C2_9 N3_9 C4_9 N11_9 -179.1(13) . . . . ?
C2_9 N3_9 C4_9 N5_9 0(2) . . . . ?
C4_9 N5_9 C6_9 C7_9 0(2) . . . . ?
C4_9 N5_9 C6_9 N10_9 -178.4(14) . . . . ?
C9_9 N10_9 C6_9 N5_9 178.7(14) . . . . ?
C18_9 N10_9 C6_9 N5_9 13(2) . . . . ?
C9_9 N10_9 C6_9 C7_9 -0.2(14) . . . . ?
C18_9 N10_9 C6_9 C7_9 -165.9(11) . . . . ?
C9_9 N8_9 C7_9 C6_9 2.0(15) . . . . ?
C9_9 N8_9 C7_9 C2_9 -174.7(14) . . . . ?
N5_9 C6_9 C7_9 N8_9 -179.9(14) . . . . ?
N10_9 C6_9 C7_9 N8_9 -1.1(16) . . . . ?
N5_9 C6_9 C7_9 C2_9 -3(2) . . . . ?
N10_9 C6_9 C7_9 C2_9 176.1(12) . . . . ?
O1_9 C2_9 C7_9 N8_9 -2(2) . . . . ?
N3_9 C2_9 C7_9 N8_9 -179.9(13) . . . . ?
O1_9 C2_9 C7_9 C6_9 -178.3(13) . . . . ?
N3_9 C2_9 C7_9 C6_9 3.6(18) . . . . ?
C7_9 N8_9 C9_9 N10_9 -2.2(15) . . . . ?
C7_9 N8_9 C9_9 C12_9 -179.3(12) . . . . ?
C6_9 N10_9 C9_9 N8_9 1.5(15) . . . . ?
C18_9 N10_9 C9_9 N8_9 167.6(11) . . . . ?
C6_9 N10_9 C9_9 C12_9 178.5(13) . . . . ?
C18_9 N10_9 C9_9 C12_9 -15(2) . . . . ?
N8_9 C9_9 C12_9 C13_9 36.2(19) . . . . ?
N10_9 C9_9 C12_9 C13_9 -140.6(14) . . . . ?
N8_9 C9_9 C12_9 C17_9 -137.3(15) . . . . ?
N10_9 C9_9 C12_9 C17_9 46(2) . . . . ?
C17_9 C12_9 C13_9 C14_9 -2.3(18) . . . . ?
C9_9 C12_9 C13_9 C14_9 -175.8(14) . . . . ?
C12_9 C13_9 C14_9 C15_9 -0.7(19) . . . . ?
C13_9 C14_9 C15_9 C16_9 2(2) . . . . ?
C14_9 C15_9 C16_9 C17_9 -1(3) . . . . ?
C13_9 C12_9 C17_9 C16_9 4(2) . . . . ?
C9_9 C12_9 C17_9 C16_9 176.7(14) . . . . ?
C15_9 C16_9 C17_9 C12_9 -2(2) . . . . ?
C20_9 O19_9 C18_9 N10_9 -97.1(10) . . . . ?
C20_9 O19_9 C18_9 C22_9 27.5(11) . . . . ?
C6_9 N10_9 C18_9 O19_9 87.8(13) . . . . ?
C9_9 N10_9 C18_9 O19_9 -75.2(14) . . . . ?
C6_9 N10_9 C18_9 C22_9 -31.9(16) . . . . ?
C9_9 N10_9 C18_9 C22_9 165.2(11) . . . . ?
Si30_9 O29_9 C28_9 C20_9 -162.0(11) . . . . ?
C18_9 O19_9 C20_9 C28_9 101.0(11) . . . . ?
C18_9 O19_9 C20_9 C21_9 -24.9(12) . . . . ?
O29_9 C28_9 C20_9 O19_9 59.8(16) . . . . ?
O29_9 C28_9 C20_9 C21_9 -179.2(12) . . . . ?
C24_9 O25_9 C21_9 C20_9 130.3(9) . . . . ?
C24_9 O25_9 C21_9 C22_9 17.0(11) . . . . ?
O19_9 C20_9 C21_9 O25_9 -102.0(11) . . . . ?
C28_9 C20_9 C21_9 O25_9 133.4(12) . . . . ?
O19_9 C20_9 C21_9 C22_9 11.6(11) . . . . ?
C28_9 C20_9 C21_9 C22_9 -113.0(12) . . . . ?
C24_9 O23_9 C22_9 C21_9 -27.4(11) . . . . ?
C24_9 O23_9 C22_9 C18_9 -138.0(9) . . . . ?
O25_9 C21_9 C22_9 O23_9 6.8(11) . . . . ?
C20_9 C21_9 C22_9 O23_9 -108.9(9) . . . . ?
O25_9 C21_9 C22_9 C18_9 119.5(9) . . . . ?
C20_9 C21_9 C22_9 C18_9 3.8(11) . . . . ?
O19_9 C18_9 C22_9 O23_9 91.4(10) . . . . ?
N10_9 C18_9 C22_9 O23_9 -145.9(10) . . . . ?
O19_9 C18_9 C22_9 C21_9 -18.3(10) . . . . ?
N10_9 C18_9 C22_9 C21_9 104.3(10) . . . . ?
C21_9 O25_9 C24_9 O23_9 -34.5(11) . . . . ?
C21_9 O25_9 C24_9 C27_9 82.8(12) . . . . ?
C21_9 O25_9 C24_9 C26_9 -151.8(11) . . . . ?
C22_9 O23_9 C24_9 O25_9 39.1(11) . . . . ?
C22_9 O23_9 C24_9 C27_9 -79.7(12) . . . . ?
C22_9 O23_9 C24_9 C26_9 157.5(12) . . . . ?
O29_9 Si30_9 C33_9 C34_9 -59.0(11) . . . . ?
C32_9 Si30_9 C33_9 C34_9 -179.3(10) . . . . ?
C31_9 Si30_9 C33_9 C34_9 57.9(11) . . . . ?
O29_9 Si30_9 C33_9 C36_9 -179.5(10) . . . . ?
C32_9 Si30_9 C33_9 C36_9 60.2(11) . . . . ?
C31_9 Si30_9 C33_9 C36_9 -62.6(11) . . . . ?
O29_9 Si30_9 C33_9 C35_9 61.9(11) . . . . ?
C32_9 Si30_9 C33_9 C35_9 -58.4(11) . . . . ?
C31_9 Si30_9 C33_9 C35_9 178.8(10) . . . . ?
Ba1 O1_10 C2_10 N3_10 50.1(16) . . . . ?
Ba1 O1_10 C2_10 C7_10 -129.4(12) . . . . ?
C4_10 N3_10 C2_10 O1_10 -179.8(13) . . . . ?
C4_10 N3_10 C2_10 C7_10 -0.2(19) . . . . ?
C6_10 N5_10 C4_10 N11_10 -177.6(13) . . . . ?
C6_10 N5_10 C4_10 N3_10 2.1(19) . . . . ?
C2_10 N3_10 C4_10 N5_10 -2(2) . . . . ?
C2_10 N3_10 C4_10 N11_10 177.6(13) . . . . ?
C4_10 N5_10 C6_10 C7_10 0.0(19) . . . . ?
C4_10 N5_10 C6_10 N10_10 177.4(13) . . . . ?
C9_10 N10_10 C6_10 N5_10 -179.9(12) . . . . ?
C18_10 N10_10 C6_10 N5_10 3(2) . . . . ?
C9_10 N10_10 C6_10 C7_10 -2.0(14) . . . . ?
C18_10 N10_10 C6_10 C7_10 -179.2(12) . . . . ?
C9_10 N8_10 C7_10 C6_10 -1.9(16) . . . . ?
C9_10 N8_10 C7_10 C2_10 -179.0(15) . . . . ?
N5_10 C6_10 C7_10 N8_10 -179.7(13) . . . . ?
N10_10 C6_10 C7_10 N8_10 2.5(15) . . . . ?
N5_10 C6_10 C7_10 C2_10 -2(2) . . . . ?
N10_10 C6_10 C7_10 C2_10 -180.0(12) . . . . ?
O1_10 C2_10 C7_10 N8_10 -1(3) . . . . ?
N3_10 C2_10 C7_10 N8_10 179.1(14) . . . . ?
O1_10 C2_10 C7_10 C6_10 -178.3(13) . . . . ?
N3_10 C2_10 C7_10 C6_10 2.1(19) . . . . ?
C7_10 N8_10 C9_10 N10_10 0.5(15) . . . . ?
C7_10 N8_10 C9_10 C12_10 -175.4(12) . . . . ?
C6_10 N10_10 C9_10 N8_10 1.0(15) . . . . ?
C18_10 N10_10 C9_10 N8_10 178.3(11) . . . . ?
C6_10 N10_10 C9_10 C12_10 176.8(12) . . . . ?
C18_10 N10_10 C9_10 C12_10 -5.9(19) . . . . ?
N8_10 C9_10 C12_10 C13_10 33.2(18) . . . . ?
N10_10 C9_10 C12_10 C13_10 -142.2(12) . . . . ?
N8_10 C9_10 C12_10 C17_10 -142.3(13) . . . . ?
N10_10 C9_10 C12_10 C17_10 42.3(19) . . . . ?
C17_10 C12_10 C13_10 C14_10 -1.7(16) . . . . ?
C9_10 C12_10 C13_10 C14_10 -177.3(11) . . . . ?
C12_10 C13_10 C14_10 C15_10 0.3(16) . . . . ?
C13_10 C14_10 C15_10 C16_10 0.9(18) . . . . ?
C14_10 C15_10 C16_10 C17_10 -0.6(19) . . . . ?
C15_10 C16_10 C17_10 C12_10 -0.8(19) . . . . ?
C13_10 C12_10 C17_10 C16_10 2.0(18) . . . . ?
C9_10 C12_10 C17_10 C16_10 177.3(11) . . . . ?
C20_10 O19_10 C18_10 N10_10 -118.7(10) . . . . ?
C20_10 O19_10 C18_10 C22_10 11.1(12) . . . . ?
C6_10 N10_10 C18_10 O19_10 92.1(14) . . . . ?
C9_10 N10_10 C18_10 O19_10 -84.6(14) . . . . ?
C6_10 N10_10 C18_10 C22_10 -33.8(17) . . . . ?
C9_10 N10_10 C18_10 C22_10 149.5(11) . . . . ?
C18_10 O19_10 C20_10 C28_10 102.3(11) . . . . ?
C18_10 O19_10 C20_10 C21_10 -19.9(13) . . . . ?
C24_10 O25_10 C21_10 C20_10 142.2(9) . . . . ?
C24_10 O25_10 C21_10 C22_10 30.7(11) . . . . ?
O19_10 C20_10 C21_10 O25_10 -89.2(11) . . . . ?
C28_10 C20_10 C21_10 O25_10 155.2(10) . . . . ?
O19_10 C20_10 C21_10 C22_10 20.4(12) . . . . ?
C28_10 C20_10 C21_10 C22_10 -95.3(11) . . . . ?
C24_10 O23_10 C22_10 C18_10 -114.8(9) . . . . ?
C24_10 O23_10 C22_10 C21_10 -3.4(12) . . . . ?
O19_10 C18_10 C22_10 O23_10 115.2(10) . . . . ?
N10_10 C18_10 C22_10 O23_10 -117.4(10) . . . . ?
O19_10 C18_10 C22_10 C21_10 2.6(11) . . . . ?
N10_10 C18_10 C22_10 C21_10 129.9(10) . . . . ?
O25_10 C21_10 C22_10 O23_10 -16.8(11) . . . . ?
C20_10 C21_10 C22_10 O23_10 -130.1(10) . . . . ?
O25_10 C21_10 C22_10 C18_10 99.3(9) . . . . ?
C20_10 C21_10 C22_10 C18_10 -14.0(11) . . . . ?
C22_10 O23_10 C24_10 O25_10 22.5(12) . . . . ?
C22_10 O23_10 C24_10 C27_10 -96.6(13) . . . . ?
C22_10 O23_10 C24_10 C26_10 140.1(12) . . . . ?
C21_10 O25_10 C24_10 O23_10 -34.1(12) . . . . ?
C21_10 O25_10 C24_10 C27_10 84.5(12) . . . . ?
C21_10 O25_10 C24_10 C26_10 -150.5(12) . . . . ?
O19_10 C20_10 C28_10 O29_10 178.3(11) . . . . ?
C21_10 C20_10 C28_10 O29_10 -66.6(15) . . . . ?
C20_10 C28_10 O29_10 Si30_10 -176.4(13) . . . . ?
C33_10 Si30_10 O29_10 C28_10 -76.6(17) . . . . ?
C31_10 Si30_10 O29_10 C28_10 164.5(15) . . . . ?
C32_10 Si30_10 O29_10 C28_10 46.7(17) . . . . ?
O29_10 Si30_10 C33_10 C35_10 63.2(14) . . . . ?
C31_10 Si30_10 C33_10 C35_10 179.9(12) . . . . ?
C32_10 Si30_10 C33_10 C35_10 -59.4(13) . . . . ?
O29_10 Si30_10 C33_10 C34_10 -57.5(14) . . . . ?
C31_10 Si30_10 C33_10 C34_10 59.2(14) . . . . ?
C32_10 Si30_10 C33_10 C34_10 179.9(12) . . . . ?
O29_10 Si30_10 C33_10 C36_10 -178.9(12) . . . . ?
C31_10 Si30_10 C33_10 C36_10 -62.2(14) . . . . ?
C32_10 Si30_10 C33_10 C36_10 58.5(14) . . . . ?
C33_11 Si30_11 O29_11 C28_11 152.5(19) . . . . ?
C32_11 Si30_11 O29_11 C28_11 -87(2) . . . . ?
C31_11 Si30_11 O29_11 C28_11 32(2) . . . . ?
Ba1 O1_11 C2_11 N3_11 40.1(17) . . . . ?
Ba1 O1_11 C2_11 C7_11 -140.6(11) . . . . ?
C4_11 N3_11 C2_11 O1_11 178.3(12) . . . . ?
C4_11 N3_11 C2_11 C7_11 -1.1(18) . . . . ?
C6_11 N5_11 C4_11 N11_11 -178.0(12) . . . . ?
C6_11 N5_11 C4_11 N3_11 -0.3(19) . . . . ?
C2_11 N3_11 C4_11 N11_11 179.0(12) . . . . ?
C2_11 N3_11 C4_11 N5_11 1(2) . . . . ?
C4_11 N5_11 C6_11 C7_11 -1(2) . . . . ?
C4_11 N5_11 C6_11 N10_11 -179.1(14) . . . . ?
C9_11 N10_11 C6_11 N5_11 179.1(14) . . . . ?
C18_11 N10_11 C6_11 N5_11 1(2) . . . . ?
C9_11 N10_11 C6_11 C7_11 0.5(15) . . . . ?
C18_11 N10_11 C6_11 C7_11 -177.3(12) . . . . ?
C9_11 N8_11 C7_11 C6_11 0.7(16) . . . . ?
C9_11 N8_11 C7_11 C2_11 -179.6(15) . . . . ?
N5_11 C6_11 C7_11 N8_11 -179.4(14) . . . . ?
N10_11 C6_11 C7_11 N8_11 -0.7(16) . . . . ?
N5_11 C6_11 C7_11 C2_11 1(2) . . . . ?
N10_11 C6_11 C7_11 C2_11 179.5(12) . . . . ?
O1_11 C2_11 C7_11 N8_11 1(2) . . . . ?
N3_11 C2_11 C7_11 N8_11 -179.6(13) . . . . ?
O1_11 C2_11 C7_11 C6_11 -179.3(13) . . . . ?
N3_11 C2_11 C7_11 C6_11 0.1(18) . . . . ?
C7_11 N8_11 C9_11 N10_11 -0.3(16) . . . . ?
C7_11 N8_11 C9_11 C12_11 179.0(13) . . . . ?
C6_11 N10_11 C9_11 N8_11 -0.1(16) . . . . ?
C18_11 N10_11 C9_11 N8_11 177.8(12) . . . . ?
C6_11 N10_11 C9_11 C12_11 -179.5(13) . . . . ?
C18_11 N10_11 C9_11 C12_11 -2(2) . . . . ?
N8_11 C9_11 C12_11 C13_11 45.7(19) . . . . ?
N10_11 C9_11 C12_11 C13_11 -135.0(14) . . . . ?
N8_11 C9_11 C12_11 C17_11 -126.2(15) . . . . ?
N10_11 C9_11 C12_11 C17_11 53(2) . . . . ?
C17_11 C12_11 C13_11 C14_11 -0.5(17) . . . . ?
C9_11 C12_11 C13_11 C14_11 -172.6(12) . . . . ?
C12_11 C13_11 C14_11 C15_11 0.9(17) . . . . ?
C13_11 C14_11 C15_11 C16_11 0(2) . . . . ?
C14_11 C15_11 C16_11 C17_11 -2(3) . . . . ?
C15_11 C16_11 C17_11 C12_11 2(3) . . . . ?
C13_11 C12_11 C17_11 C16_11 -1(2) . . . . ?
C9_11 C12_11 C17_11 C16_11 170.7(15) . . . . ?
C20_11 O19_11 C18_11 N10_11 -107.7(11) . . . . ?
C20_11 O19_11 C18_11 C22_11 17.1(13) . . . . ?
C9_11 N10_11 C18_11 O19_11 -88.0(15) . . . . ?
C6_11 N10_11 C18_11 O19_11 89.4(15) . . . . ?
C9_11 N10_11 C18_11 C22_11 151.4(13) . . . . ?
C6_11 N10_11 C18_11 C22_11 -31.2(18) . . . . ?
C18_11 O19_11 C20_11 C28_11 107.0(13) . . . . ?
C18_11 O19_11 C20_11 C21_11 -17.6(14) . . . . ?
C24_11 O25_11 C21_11 C22_11 19.7(14) . . . . ?
C24_11 O25_11 C21_11 C20_11 132.6(11) . . . . ?
O19_11 C20_11 C21_11 O25_11 -101.8(12) . . . . ?
C28_11 C20_11 C21_11 O25_11 134.9(13) . . . . ?
O19_11 C20_11 C21_11 C22_11 10.5(13) . . . . ?
C28_11 C20_11 C21_11 C22_11 -112.8(13) . . . . ?
C24_11 O23_11 C22_11 C21_11 -19.3(14) . . . . ?
C24_11 O23_11 C22_11 C18_11 -131.4(10) . . . . ?
O25_11 C21_11 C22_11 O23_11 0.0(13) . . . . ?
C20_11 C21_11 C22_11 O23_11 -115.7(11) . . . . ?
O25_11 C21_11 C22_11 C18_11 114.9(10) . . . . ?
C20_11 C21_11 C22_11 C18_11 -0.8(11) . . . . ?
O19_11 C18_11 C22_11 O23_11 102.5(12) . . . . ?
N10_11 C18_11 C22_11 O23_11 -135.7(11) . . . . ?
O19_11 C18_11 C22_11 C21_11 -9.4(11) . . . . ?
N10_11 C18_11 C22_11 C21_11 112.4(10) . . . . ?
C21_11 O25_11 C24_11 O23_11 -32.2(14) . . . . ?
C21_11 O25_11 C24_11 C27_11 84.8(14) . . . . ?
C21_11 O25_11 C24_11 C26_11 -151.6(14) . . . . ?
C22_11 O23_11 C24_11 O25_11 31.7(14) . . . . ?
C22_11 O23_11 C24_11 C27_11 -86.8(15) . . . . ?
C22_11 O23_11 C24_11 C26_11 150.4(15) . . . . ?
Si30_11 O29_11 C28_11 C20_11 -158.4(14) . . . . ?
O19_11 C20_11 C28_11 O29_11 55.4(19) . . . . ?
C21_11 C20_11 C28_11 O29_11 176.1(13) . . . . ?
O29_11 Si30_11 C33_11 C34_11 -60.3(14) . . . . ?
C32_11 Si30_11 C33_11 C34_11 -180.0(13) . . . . ?
C31_11 Si30_11 C33_11 C34_11 60.2(14) . . . . ?
O29_11 Si30_11 C33_11 C35_11 60.3(14) . . . . ?
C32_11 Si30_11 C33_11 C35_11 -59.4(15) . . . . ?
C31_11 Si30_11 C33_11 C35_11 -179.2(12) . . . . ?
O29_11 Si30_11 C33_11 C36_11 179.2(12) . . . . ?
C32_11 Si30_11 C33_11 C36_11 59.6(15) . . . . ?
C31_11 Si30_11 C33_11 C36_11 -60.2(14) . . . . ?
C33_12 Si30_12 O29_12 C28_12 75(2) . . . . ?
C31_12 Si30_12 O29_12 C28_12 -46(2) . . . . ?
C32_12 Si30_12 O29_12 C28_12 -165(2) . . . . ?
Ba1 O1_12 C2_12 N3_12 33.8(19) . . . . ?
Ba1 O1_12 C2_12 C7_12 -145.7(11) . . . . ?
C4_12 N3_12 C2_12 O1_12 180.0(14) . . . . ?
C4_12 N3_12 C2_12 C7_12 0(2) . . . . ?
C6_12 N5_12 C4_12 N11_12 180.0(14) . . . . ?
C6_12 N5_12 C4_12 N3_12 4(2) . . . . ?
C2_12 N3_12 C4_12 N11_12 -179.5(14) . . . . ?
C2_12 N3_12 C4_12 N5_12 -3(2) . . . . ?
C4_12 N5_12 C6_12 C7_12 -1(2) . . . . ?
C4_12 N5_12 C6_12 N10_12 178.4(14) . . . . ?
C9_12 N10_12 C6_12 N5_12 179.2(14) . . . . ?
C18_12 N10_12 C6_12 N5_12 0(2) . . . . ?
C9_12 N10_12 C6_12 C7_12 -1.4(14) . . . . ?
C18_12 N10_12 C6_12 C7_12 179.1(12) . . . . ?
N5_12 C6_12 C7_12 N8_12 -179.7(13) . . . . ?
N10_12 C6_12 C7_12 N8_12 0.8(15) . . . . ?
N5_12 C6_12 C7_12 C2_12 -2(2) . . . . ?
N10_12 C6_12 C7_12 C2_12 178.2(12) . . . . ?
C9_12 N8_12 C7_12 C6_12 0.1(15) . . . . ?
C9_12 N8_12 C7_12 C2_12 -176.8(14) . . . . ?
O1_12 C2_12 C7_12 C6_12 -177.6(13) . . . . ?
N3_12 C2_12 C7_12 C6_12 2.9(19) . . . . ?
O1_12 C2_12 C7_12 N8_12 -1(2) . . . . ?
N3_12 C2_12 C7_12 N8_12 179.7(13) . . . . ?
C7_12 N8_12 C9_12 N10_12 -1.1(15) . . . . ?
C7_12 N8_12 C9_12 C12_12 -177.9(11) . . . . ?
C6_12 N10_12 C9_12 N8_12 1.6(15) . . . . ?
C18_12 N10_12 C9_12 N8_12 -178.8(11) . . . . ?
C6_12 N10_12 C9_12 C12_12 178.4(12) . . . . ?
C18_12 N10_12 C9_12 C12_12 -2(2) . . . . ?
N8_12 C9_12 C12_12 C13_12 38.4(17) . . . . ?
N10_12 C9_12 C12_12 C13_12 -138.1(12) . . . . ?
N8_12 C9_12 C12_12 C17_12 -141.9(13) . . . . ?
N10_12 C9_12 C12_12 C17_12 41.6(19) . . . . ?
C17_12 C12_12 C13_12 C14_12 -0.6(15) . . . . ?
C9_12 C12_12 C13_12 C14_12 179.2(11) . . . . ?
C12_12 C13_12 C14_12 C15_12 -2.8(16) . . . . ?
C13_12 C14_12 C15_12 C16_12 4(2) . . . . ?
C14_12 C15_12 C16_12 C17_12 -2(2) . . . . ?
C15_12 C16_12 C17_12 C12_12 -1(2) . . . . ?
C13_12 C12_12 C17_12 C16_12 2.7(19) . . . . ?
C9_12 C12_12 C17_12 C16_12 -177.1(12) . . . . ?
C20_12 O19_12 C18_12 N10_12 -104.2(11) . . . . ?
C20_12 O19_12 C18_12 C22_12 20.6(13) . . . . ?
C6_12 N10_12 C18_12 O19_12 93.4(15) . . . . ?
C9_12 N10_12 C18_12 O19_12 -86.1(15) . . . . ?
C6_12 N10_12 C18_12 C22_12 -27.2(18) . . . . ?
C9_12 N10_12 C18_12 C22_12 153.4(12) . . . . ?
C18_12 O19_12 C20_12 C28_12 101.5(14) . . . . ?
C18_12 O19_12 C20_12 C21_12 -20.4(14) . . . . ?
C24_12 O25_12 C21_12 C22_12 6(2) . . . . ?
C24_12 O25_12 C21_12 C20_12 119.3(15) . . . . ?
O19_12 C20_12 C21_12 O25_12 -101.6(13) . . . . ?
C28_12 C20_12 C21_12 O25_12 138.3(14) . . . . ?
O19_12 C20_12 C21_12 C22_12 11.5(14) . . . . ?
C28_12 C20_12 C21_12 C22_12 -108.6(14) . . . . ?
C24_12 O23_12 C22_12 C21_12 -5.1(16) . . . . ?
C24_12 O23_12 C22_12 C18_12 -119.0(12) . . . . ?
O25_12 C21_12 C22_12 O23_12 -0.4(16) . . . . ?
C20_12 C21_12 C22_12 O23_12 -117.2(12) . . . . ?
O25_12 C21_12 C22_12 C18_12 116.9(13) . . . . ?
C20_12 C21_12 C22_12 C18_12 0.0(12) . . . . ?
O19_12 C18_12 C22_12 O23_12 102.1(11) . . . . ?
N10_12 C18_12 C22_12 O23_12 -135.2(11) . . . . ?
O19_12 C18_12 C22_12 C21_12 -11.9(12) . . . . ?
N10_12 C18_12 C22_12 C21_12 110.9(11) . . . . ?
C21_12 O25_12 C24_12 O23_12 -9(2) . . . . ?
C21_12 O25_12 C24_12 C27_12 107(2) . . . . ?
C21_12 O25_12 C24_12 C26_12 -128(2) . . . . ?
C22_12 O23_12 C24_12 O25_12 8.6(18) . . . . ?
C22_12 O23_12 C24_12 C27_12 -108(2) . . . . ?
C22_12 O23_12 C24_12 C26_12 128.0(19) . . . . ?
Si30_12 O29_12 C28_12 C20_12 174.2(16) . . . . ?
O19_12 C20_12 C28_12 O29_12 48(2) . . . . ?
C21_12 C20_12 C28_12 O29_12 165.8(16) . . . . ?
O29_12 Si30_12 C33_12 C34_12 -60.5(14) . . . . ?
C31_12 Si30_12 C33_12 C34_12 59.2(14) . . . . ?
C32_12 Si30_12 C33_12 C34_12 -179.4(12) . . . . ?
O29_12 Si30_12 C33_12 C35_12 59.3(14) . . . . ?
C31_12 Si30_12 C33_12 C35_12 179.1(12) . . . . ?
C32_12 Si30_12 C33_12 C35_12 -59.6(14) . . . . ?
O29_12 Si30_12 C33_12 C36_12 -180.0(12) . . . . ?
C31_12 Si30_12 C33_12 C36_12 -60.2(14) . . . . ?
C32_12 Si30_12 C33_12 C36_12 61.2(13) . . . . ?
C33_13 Si30_13 O29_13 C28_13 83.8(15) . . . . ?
C31_13 Si30_13 O29_13 C28_13 -37.6(17) . . . . ?
C32_13 Si30_13 O29_13 C28_13 -156.9(14) . . . . ?
Ba1 O1_13 C2_13 N3_13 30.9(18) . . . . ?
Ba1 O1_13 C2_13 C7_13 -145.6(11) . . . . ?
C4_13 N3_13 C2_13 O1_13 178.7(12) . . . . ?
C4_13 N3_13 C2_13 C7_13 -4.1(18) . . . . ?
C6_13 N5_13 C4_13 N11_13 -177.9(13) . . . . ?
C6_13 N5_13 C4_13 N3_13 -1(2) . . . . ?
C2_13 N3_13 C4_13 N11_13 -179.4(13) . . . . ?
C2_13 N3_13 C4_13 N5_13 4(2) . . . . ?
C4_13 N5_13 C6_13 C7_13 -1(2) . . . . ?
C4_13 N5_13 C6_13 N10_13 -177.8(13) . . . . ?
C9_13 N10_13 C6_13 N5_13 179.6(13) . . . . ?
C18_13 N10_13 C6_13 N5_13 -3(2) . . . . ?
C9_13 N10_13 C6_13 C7_13 1.9(14) . . . . ?
C18_13 N10_13 C6_13 C7_13 179.5(12) . . . . ?
N5_13 C6_13 C7_13 N8_13 -179.9(13) . . . . ?
N10_13 C6_13 C7_13 N8_13 -2.3(15) . . . . ?
N5_13 C6_13 C7_13 C2_13 0(2) . . . . ?
N10_13 C6_13 C7_13 C2_13 177.7(12) . . . . ?
C9_13 N8_13 C7_13 C6_13 1.6(15) . . . . ?
C9_13 N8_13 C7_13 C2_13 -178.4(14) . . . . ?
O1_13 C2_13 C7_13 C6_13 178.9(13) . . . . ?
N3_13 C2_13 C7_13 C6_13 2.1(18) . . . . ?
O1_13 C2_13 C7_13 N8_13 -1(2) . . . . ?
N3_13 C2_13 C7_13 N8_13 -177.9(13) . . . . ?
C7_13 N8_13 C9_13 N10_13 -0.3(15) . . . . ?
C7_13 N8_13 C9_13 C12_13 178.7(12) . . . . ?
C6_13 N10_13 C9_13 N8_13 -1.1(15) . . . . ?
C18_13 N10_13 C9_13 N8_13 -178.6(11) . . . . ?
C6_13 N10_13 C9_13 C12_13 179.9(12) . . . . ?
C18_13 N10_13 C9_13 C12_13 2(2) . . . . ?
N8_13 C9_13 C12_13 C13_13 46.3(18) . . . . ?
N10_13 C9_13 C12_13 C13_13 -134.8(13) . . . . ?
N8_13 C9_13 C12_13 C17_13 -130.6(14) . . . . ?
N10_13 C9_13 C12_13 C17_13 48.3(19) . . . . ?
C17_13 C12_13 C13_13 C14_13 -1.2(17) . . . . ?
C9_13 C12_13 C13_13 C14_13 -178.2(12) . . . . ?
C12_13 C13_13 C14_13 C15_13 -0.8(18) . . . . ?
C13_13 C14_13 C15_13 C16_13 0(2) . . . . ?
C14_13 C15_13 C16_13 C17_13 2(3) . . . . ?
C15_13 C16_13 C17_13 C12_13 -4(3) . . . . ?
C13_13 C12_13 C17_13 C16_13 4(2) . . . . ?
C9_13 C12_13 C17_13 C16_13 -179.5(14) . . . . ?
C20_13 O19_13 C18_13 N10_13 -100.6(11) . . . . ?
C20_13 O19_13 C18_13 C22_13 27.6(12) . . . . ?
C6_13 N10_13 C18_13 O19_13 97.1(14) . . . . ?
C9_13 N10_13 C18_13 O19_13 -85.9(15) . . . . ?
C6_13 N10_13 C18_13 C22_13 -26.3(17) . . . . ?
C9_13 N10_13 C18_13 C22_13 150.8(12) . . . . ?
C18_13 O19_13 C20_13 C28_13 105.5(12) . . . . ?
C18_13 O19_13 C20_13 C21_13 -19.4(13) . . . . ?
C24_13 O25_13 C21_13 C20_13 123.9(10) . . . . ?
C24_13 O25_13 C21_13 C22_13 12.0(13) . . . . ?
O19_13 C20_13 C21_13 O25_13 -107.0(11) . . . . ?
C28_13 C20_13 C21_13 O25_13 131.1(11) . . . . ?
O19_13 C20_13 C21_13 C22_13 3.4(12) . . . . ?
C28_13 C20_13 C21_13 C22_13 -118.4(10) . . . . ?
C24_13 O23_13 C22_13 C18_13 -141.7(9) . . . . ?
C24_13 O23_13 C22_13 C21_13 -32.4(12) . . . . ?
O19_13 C18_13 C22_13 O23_13 86.5(11) . . . . ?
N10_13 C18_13 C22_13 O23_13 -148.1(10) . . . . ?
O19_13 C18_13 C22_13 C21_13 -23.5(11) . . . . ?
N10_13 C18_13 C22_13 C21_13 101.9(11) . . . . ?
O25_13 C21_13 C22_13 O23_13 12.6(12) . . . . ?
C20_13 C21_13 C22_13 O23_13 -102.2(10) . . . . ?
O25_13 C21_13 C22_13 C18_13 126.5(10) . . . . ?
C20_13 C21_13 C22_13 C18_13 11.8(11) . . . . ?
C21_13 O25_13 C24_13 O23_13 -31.9(13) . . . . ?
C21_13 O25_13 C24_13 C27_13 87.1(13) . . . . ?
C21_13 O25_13 C24_13 C26_13 -148.4(12) . . . . ?
C22_13 O23_13 C24_13 O25_13 40.1(12) . . . . ?
C22_13 O23_13 C24_13 C27_13 -79.5(13) . . . . ?
C22_13 O23_13 C24_13 C26_13 155.7(11) . . . . ?
Si30_13 O29_13 C28_13 C20_13 171.8(11) . . . . ?
O19_13 C20_13 C28_13 O29_13 171.5(12) . . . . ?
C21_13 C20_13 C28_13 O29_13 -68.3(15) . . . . ?
O29_13 Si30_13 C33_13 C34_13 -61.7(12) . . . . ?
C31_13 Si30_13 C33_13 C34_13 58.7(13) . . . . ?
C32_13 Si30_13 C33_13 C34_13 -178.7(11) . . . . ?
O29_13 Si30_13 C33_13 C35_13 59.0(13) . . . . ?
C31_13 Si30_13 C33_13 C35_13 179.4(11) . . . . ?
C32_13 Si30_13 C33_13 C35_13 -58.0(13) . . . . ?
O29_13 Si30_13 C33_13 C36_13 178.8(11) . . . . ?
C31_13 Si30_13 C33_13 C36_13 -60.8(13) . . . . ?
C32_13 Si30_13 C33_13 C36_13 61.8(13) . . . . ?
C31_14 Si30_14 O29_14 C28_14 105.4(11) . . . . ?
C33_14 Si30_14 O29_14 C28_14 -135.2(10) . . . . ?
C32_14 Si30_14 O29_14 C28_14 -16.1(12) . . . . ?
Ba1 O1_14 C2_14 N3_14 29.0(19) . . . . ?
Ba1 O1_14 C2_14 C7_14 -149.8(10) . . . . ?
C4_14 N3_14 C2_14 O1_14 177.7(13) . . . . ?
C4_14 N3_14 C2_14 C7_14 -3.3(19) . . . . ?
C6_14 N5_14 C4_14 N3_14 4(2) . . . . ?
C6_14 N5_14 C4_14 N11_14 -178.8(13) . . . . ?
C2_14 N3_14 C4_14 N5_14 -1(2) . . . . ?
C2_14 N3_14 C4_14 N11_14 -178.8(13) . . . . ?
C4_14 N5_14 C6_14 C7_14 -2(2) . . . . ?
C4_14 N5_14 C6_14 N10_14 -177.2(13) . . . . ?
C9_14 N10_14 C6_14 N5_14 177.2(14) . . . . ?
C18_14 N10_14 C6_14 N5_14 3(2) . . . . ?
C9_14 N10_14 C6_14 C7_14 0.8(14) . . . . ?
C18_14 N10_14 C6_14 C7_14 -172.9(11) . . . . ?
C9_14 N8_14 C7_14 C6_14 1.4(15) . . . . ?
C9_14 N8_14 C7_14 C2_14 -172.4(15) . . . . ?
N5_14 C6_14 C7_14 N8_14 -177.6(13) . . . . ?
N10_14 C6_14 C7_14 N8_14 -1.3(15) . . . . ?
N5_14 C6_14 C7_14 C2_14 -3(2) . . . . ?
N10_14 C6_14 C7_14 C2_14 173.4(12) . . . . ?
O1_14 C2_14 C7_14 N8_14 -3(2) . . . . ?
N3_14 C2_14 C7_14 N8_14 178.5(13) . . . . ?
O1_14 C2_14 C7_14 C6_14 -176.0(13) . . . . ?
N3_14 C2_14 C7_14 C6_14 5.1(18) . . . . ?
C7_14 N8_14 C9_14 N10_14 -0.9(15) . . . . ?
C7_14 N8_14 C9_14 C12_14 -178.0(12) . . . . ?
C6_14 N10_14 C9_14 N8_14 0.1(15) . . . . ?
C18_14 N10_14 C9_14 N8_14 173.9(11) . . . . ?
C6_14 N10_14 C9_14 C12_14 177.1(13) . . . . ?
C18_14 N10_14 C9_14 C12_14 -9(2) . . . . ?
N8_14 C9_14 C12_14 C13_14 33.3(19) . . . . ?
N10_14 C9_14 C12_14 C13_14 -143.4(12) . . . . ?
N8_14 C9_14 C12_14 C17_14 -134.7(14) . . . . ?
N10_14 C9_14 C12_14 C17_14 48.6(19) . . . . ?
C17_14 C12_14 C13_14 C14_14 -3.3(16) . . . . ?
C9_14 C12_14 C13_14 C14_14 -171.3(12) . . . . ?
C12_14 C13_14 C14_14 C15_14 1.9(16) . . . . ?
C13_14 C14_14 C15_14 C16_14 -1(2) . . . . ?
C14_14 C15_14 C16_14 C17_14 2(2) . . . . ?
C15_14 C16_14 C17_14 C12_14 -4(2) . . . . ?
C13_14 C12_14 C17_14 C16_14 4(2) . . . . ?
C9_14 C12_14 C17_14 C16_14 171.9(13) . . . . ?
C20_14 O19_14 C18_14 N10_14 -104.3(9) . . . . ?
C20_14 O19_14 C18_14 C22_14 22.0(10) . . . . ?
C6_14 N10_14 C18_14 O19_14 86.5(14) . . . . ?
C9_14 N10_14 C18_14 O19_14 -86.0(13) . . . . ?
C6_14 N10_14 C18_14 C22_14 -34.7(16) . . . . ?
C9_14 N10_14 C18_14 C22_14 152.8(11) . . . . ?
C18_14 O19_14 C20_14 C28_14 110.3(10) . . . . ?
C18_14 O19_14 C20_14 C21_14 -15.5(11) . . . . ?
C24_14 O25_14 C21_14 C20_14 119.3(9) . . . . ?
C24_14 O25_14 C21_14 C22_14 5.3(11) . . . . ?
O19_14 C20_14 C21_14 O25_14 -111.1(9) . . . . ?
C28_14 C20_14 C21_14 O25_14 124.5(10) . . . . ?
O19_14 C20_14 C21_14 C22_14 2.3(10) . . . . ?
C28_14 C20_14 C21_14 C22_14 -122.1(9) . . . . ?
C24_14 O23_14 C22_14 C21_14 -31.6(10) . . . . ?
C24_14 O23_14 C22_14 C18_14 -142.6(8) . . . . ?
O25_14 C21_14 C22_14 O23_14 16.2(10) . . . . ?
C20_14 C21_14 C22_14 O23_14 -102.4(9) . . . . ?
O25_14 C21_14 C22_14 C18_14 128.6(8) . . . . ?
C20_14 C21_14 C22_14 C18_14 10.0(10) . . . . ?
O19_14 C18_14 C22_14 O23_14 90.5(9) . . . . ?
N10_14 C18_14 C22_14 O23_14 -145.5(9) . . . . ?
O19_14 C18_14 C22_14 C21_14 -19.3(10) . . . . ?
N10_14 C18_14 C22_14 C21_14 104.7(9) . . . . ?
C21_14 O25_14 C24_14 O23_14 -24.8(11) . . . . ?
C21_14 O25_14 C24_14 C27_14 92.5(11) . . . . ?
C21_14 O25_14 C24_14 C26_14 -141.0(10) . . . . ?
C22_14 O23_14 C24_14 O25_14 35.5(10) . . . . ?
C22_14 O23_14 C24_14 C27_14 -82.9(11) . . . . ?
C22_14 O23_14 C24_14 C26_14 152.1(10) . . . . ?
Si30_14 O29_14 C28_14 C20_14 -95.1(12) . . . . ?
O19_14 C20_14 C28_14 O29_14 65.9(13) . . . . ?
C21_14 C20_14 C28_14 O29_14 -172.7(9) . . . . ?
O29_14 Si30_14 C33_14 C35_14 61.3(9) . . . . ?
C31_14 Si30_14 C33_14 C35_14 179.9(9) . . . . ?
C32_14 Si30_14 C33_14 C35_14 -57.4(10) . . . . ?
O29_14 Si30_14 C33_14 C36_14 -179.6(8) . . . . ?
C31_14 Si30_14 C33_14 C36_14 -61.1(10) . . . . ?
C32_14 Si30_14 C33_14 C36_14 61.7(10) . . . . ?
O29_14 Si30_14 C33_14 C34_14 -60.8(10) . . . . ?
C31_14 Si30_14 C33_14 C34_14 57.7(10) . . . . ?
C32_14 Si30_14 C33_14 C34_14 -179.6(9) . . . . ?
C31_15 Si30_15 O29_15 C28_15 1.4(12) . . . . ?
C32_15 Si30_15 O29_15 C28_15 -120.4(10) . . . . ?
C33_15 Si30_15 O29_15 C28_15 122.5(10) . . . . ?
Ba1 O1_15 C2_15 N3_15 42.2(16) . . . . ?
Ba1 O1_15 C2_15 C7_15 -137.7(10) . . . . ?
C4_15 N3_15 C2_15 O1_15 176.6(12) . . . . ?
C4_15 N3_15 C2_15 C7_15 -3.5(18) . . . . ?
C6_15 N5_15 C4_15 N3_15 2.5(18) . . . . ?
C6_15 N5_15 C4_15 N11_15 -178.2(11) . . . . ?
C2_15 N3_15 C4_15 N5_15 0(2) . . . . ?
C2_15 N3_15 C4_15 N11_15 -178.9(12) . . . . ?
C4_15 N5_15 C6_15 N10_15 -176.8(12) . . . . ?
C4_15 N5_15 C6_15 C7_15 -2.4(18) . . . . ?
C9_15 N10_15 C6_15 N5_15 176.2(12) . . . . ?
C18_15 N10_15 C6_15 N5_15 5(2) . . . . ?
C9_15 N10_15 C6_15 C7_15 0.7(13) . . . . ?
C18_15 N10_15 C6_15 C7_15 -170.0(11) . . . . ?
C9_15 N8_15 C7_15 C6_15 4.5(14) . . . . ?
C9_15 N8_15 C7_15 C2_15 -173.0(13) . . . . ?
N5_15 C6_15 C7_15 N8_15 -178.6(12) . . . . ?
N10_15 C6_15 C7_15 N8_15 -3.3(14) . . . . ?
N5_15 C6_15 C7_15 C2_15 -1(2) . . . . ?
N10_15 C6_15 C7_15 C2_15 174.7(11) . . . . ?
O1_15 C2_15 C7_15 N8_15 1(2) . . . . ?
N3_15 C2_15 C7_15 N8_15 -179.2(12) . . . . ?
O1_15 C2_15 C7_15 C6_15 -176.7(12) . . . . ?
N3_15 C2_15 C7_15 C6_15 3.4(17) . . . . ?
C7_15 N8_15 C9_15 N10_15 -4.1(14) . . . . ?
C7_15 N8_15 C9_15 C12_15 -179.4(11) . . . . ?
C6_15 N10_15 C9_15 N8_15 2.2(14) . . . . ?
C18_15 N10_15 C9_15 N8_15 173.3(11) . . . . ?
C6_15 N10_15 C9_15 C12_15 177.2(11) . . . . ?
C18_15 N10_15 C9_15 C12_15 -11.7(19) . . . . ?
N8_15 C9_15 C12_15 C13_15 38.0(17) . . . . ?
N10_15 C9_15 C12_15 C13_15 -136.6(12) . . . . ?
N8_15 C9_15 C12_15 C17_15 -136.8(13) . . . . ?
N10_15 C9_15 C12_15 C17_15 48.6(18) . . . . ?
C17_15 C12_15 C13_15 C14_15 -0.9(15) . . . . ?
C9_15 C12_15 C13_15 C14_15 -175.8(11) . . . . ?
C12_15 C13_15 C14_15 C15_15 -1.2(16) . . . . ?
C13_15 C14_15 C15_15 C16_15 2(2) . . . . ?
C14_15 C15_15 C16_15 C17_15 0(2) . . . . ?
C15_15 C16_15 C17_15 C12_15 -2(2) . . . . ?
C13_15 C12_15 C17_15 C16_15 2.4(19) . . . . ?
C9_15 C12_15 C17_15 C16_15 177.1(12) . . . . ?
C20_15 O19_15 C18_15 N10_15 -103.2(9) . . . . ?
C20_15 O19_15 C18_15 C22_15 22.5(11) . . . . ?
C6_15 N10_15 C18_15 O19_15 86.8(14) . . . . ?
C9_15 N10_15 C18_15 O19_15 -82.2(13) . . . . ?
C6_15 N10_15 C18_15 C22_15 -34.0(16) . . . . ?
C9_15 N10_15 C18_15 C22_15 157.0(10) . . . . ?
C18_15 O19_15 C20_15 C28_15 101.4(10) . . . . ?
C18_15 O19_15 C20_15 C21_15 -21.4(11) . . . . ?
C24_15 O25_15 C21_15 C22_15 19.5(12) . . . . ?
C24_15 O25_15 C21_15 C20_15 132.1(9) . . . . ?
O19_15 C20_15 C21_15 O25_15 -102.5(10) . . . . ?
C28_15 C20_15 C21_15 O25_15 133.9(10) . . . . ?
O19_15 C20_15 C21_15 C22_15 10.8(11) . . . . ?
C28_15 C20_15 C21_15 C22_15 -112.7(10) . . . . ?
C24_15 O23_15 C22_15 C18_15 -137.5(9) . . . . ?
C24_15 O23_15 C22_15 C21_15 -24.9(11) . . . . ?
O19_15 C18_15 C22_15 O23_15 96.3(10) . . . . ?
N10_15 C18_15 C22_15 O23_15 -140.5(10) . . . . ?
O19_15 C18_15 C22_15 C21_15 -14.4(11) . . . . ?
N10_15 C18_15 C22_15 C21_15 108.8(10) . . . . ?
O25_15 C21_15 C22_15 O23_15 3.3(11) . . . . ?
C20_15 C21_15 C22_15 O23_15 -113.3(9) . . . . ?
O25_15 C21_15 C22_15 C18_15 118.6(9) . . . . ?
C20_15 C21_15 C22_15 C18_15 2.0(10) . . . . ?
C21_15 O25_15 C24_15 O23_15 -34.9(12) . . . . ?
C21_15 O25_15 C24_15 C27_15 83.2(11) . . . . ?
C21_15 O25_15 C24_15 C26_15 -151.4(11) . . . . ?
C22_15 O23_15 C24_15 O25_15 37.6(12) . . . . ?
C22_15 O23_15 C24_15 C27_15 -80.0(12) . . . . ?
C22_15 O23_15 C24_15 C26_15 153.1(12) . . . . ?
Si30_15 O29_15 C28_15 C20_15 -148.8(9) . . . . ?
O19_15 C20_15 C28_15 O29_15 61.5(13) . . . . ?
C21_15 C20_15 C28_15 O29_15 -178.4(9) . . . . ?
O29_15 Si30_15 C33_15 C34_15 -62.3(9) . . . . ?
C31_15 Si30_15 C33_15 C34_15 60.2(9) . . . . ?
C32_15 Si30_15 C33_15 C34_15 -177.6(8) . . . . ?
O29_15 Si30_15 C33_15 C36_15 176.5(8) . . . . ?
C31_15 Si30_15 C33_15 C36_15 -61.0(9) . . . . ?
C32_15 Si30_15 C33_15 C36_15 61.1(9) . . . . ?
O29_15 Si30_15 C33_15 C35_15 56.3(9) . . . . ?
C31_15 Si30_15 C33_15 C35_15 178.8(8) . . . . ?
C32_15 Si30_15 C33_15 C35_15 -59.1(9) . . . . ?
C32_16 Si30_16 O29_16 C28_16 -82.2(16) . . . . ?
C33_16 Si30_16 O29_16 C28_16 158.1(14) . . . . ?
C31_16 Si30_16 O29_16 C28_16 39.2(18) . . . . ?
Ba1 O1_16 C2_16 N3_16 42.9(17) . . . . ?
Ba1 O1_16 C2_16 C7_16 -134.4(12) . . . . ?
C4_16 N3_16 C2_16 O1_16 -179.5(13) . . . . ?
C4_16 N3_16 C2_16 C7_16 -2(2) . . . . ?
C2_16 N3_16 C4_16 N11_16 -179.2(13) . . . . ?
C2_16 N3_16 C4_16 N5_16 -3(2) . . . . ?
C6_16 N5_16 C4_16 N11_16 -179.2(13) . . . . ?
C6_16 N5_16 C4_16 N3_16 4(2) . . . . ?
C4_16 N5_16 C6_16 C7_16 -1(2) . . . . ?
C4_16 N5_16 C6_16 N10_16 178.1(13) . . . . ?
C9_16 N10_16 C6_16 N5_16 -179.4(13) . . . . ?
C18_16 N10_16 C6_16 N5_16 -4(2) . . . . ?
C9_16 N10_16 C6_16 C7_16 0.2(15) . . . . ?
C18_16 N10_16 C6_16 C7_16 175.5(12) . . . . ?
N5_16 C6_16 C7_16 N8_16 -179.4(13) . . . . ?
N10_16 C6_16 C7_16 N8_16 0.9(16) . . . . ?
N5_16 C6_16 C7_16 C2_16 -3(2) . . . . ?
N10_16 C6_16 C7_16 C2_16 177.2(12) . . . . ?
C9_16 N8_16 C7_16 C6_16 -1.8(17) . . . . ?
C9_16 N8_16 C7_16 C2_16 -177.4(16) . . . . ?
O1_16 C2_16 C7_16 C6_16 -177.9(13) . . . . ?
N3_16 C2_16 C7_16 C6_16 4.5(19) . . . . ?
O1_16 C2_16 C7_16 N8_16 -3(3) . . . . ?
N3_16 C2_16 C7_16 N8_16 179.9(15) . . . . ?
C7_16 N8_16 C9_16 N10_16 1.9(17) . . . . ?
C7_16 N8_16 C9_16 C12_16 -176.7(14) . . . . ?
C6_16 N10_16 C9_16 N8_16 -1.4(17) . . . . ?
C18_16 N10_16 C9_16 N8_16 -176.8(12) . . . . ?
C6_16 N10_16 C9_16 C12_16 177.3(14) . . . . ?
C18_16 N10_16 C9_16 C12_16 2(2) . . . . ?
N8_16 C9_16 C12_16 C13_16 41(2) . . . . ?
N10_16 C9_16 C12_16 C13_16 -137.6(15) . . . . ?
N8_16 C9_16 C12_16 C17_16 -139.2(17) . . . . ?
N10_16 C9_16 C12_16 C17_16 42(2) . . . . ?
C17_16 C12_16 C13_16 C14_16 -1.0(19) . . . . ?
C9_16 C12_16 C13_16 C14_16 178.9(16) . . . . ?
C12_16 C13_16 C14_16 C15_16 1(2) . . . . ?
C13_16 C14_16 C15_16 C16_16 -1(3) . . . . ?
C14_16 C15_16 C16_16 C17_16 1(3) . . . . ?
C13_16 C12_16 C17_16 C16_16 1(3) . . . . ?
C9_16 C12_16 C17_16 C16_16 -179.1(16) . . . . ?
C15_16 C16_16 C17_16 C12_16 -1(3) . . . . ?
C20_16 O19_16 C18_16 N10_16 -114.3(10) . . . . ?
C20_16 O19_16 C18_16 C22_16 11.8(12) . . . . ?
C9_16 N10_16 C18_16 O19_16 -93.4(15) . . . . ?
C6_16 N10_16 C18_16 O19_16 92.2(14) . . . . ?
C9_16 N10_16 C18_16 C22_16 144.3(13) . . . . ?
C6_16 N10_16 C18_16 C22_16 -30.1(17) . . . . ?
C18_16 O19_16 C20_16 C28_16 109.7(11) . . . . ?
C18_16 O19_16 C20_16 C21_16 -15.5(12) . . . . ?
C24_16 O25_16 C21_16 C20_16 98.4(11) . . . . ?
C24_16 O25_16 C21_16 C22_16 -16.2(12) . . . . ?
O19_16 C20_16 C21_16 O25_16 -101.9(11) . . . . ?
C28_16 C20_16 C21_16 O25_16 135.7(11) . . . . ?
O19_16 C20_16 C21_16 C22_16 12.6(11) . . . . ?
C28_16 C20_16 C21_16 C22_16 -109.8(11) . . . . ?
C24_16 O23_16 C22_16 C18_16 -91.4(10) . . . . ?
C24_16 O23_16 C22_16 C21_16 21.6(11) . . . . ?
O19_16 C18_16 C22_16 O23_16 109.6(10) . . . . ?
N10_16 C18_16 C22_16 O23_16 -128.5(10) . . . . ?
O19_16 C18_16 C22_16 C21_16 -3.3(11) . . . . ?
N10_16 C18_16 C22_16 C21_16 118.6(10) . . . . ?
O25_16 C21_16 C22_16 O23_16 -3.4(11) . . . . ?
C20_16 C21_16 C22_16 O23_16 -124.3(9) . . . . ?
O25_16 C21_16 C22_16 C18_16 115.3(9) . . . . ?
C20_16 C21_16 C22_16 C18_16 -5.5(10) . . . . ?
C21_16 O25_16 C24_16 O23_16 29.8(12) . . . . ?
C21_16 O25_16 C24_16 C27_16 144.3(10) . . . . ?
C21_16 O25_16 C24_16 C26_16 -89.7(11) . . . . ?
C22_16 O23_16 C24_16 O25_16 -32.0(12) . . . . ?
C22_16 O23_16 C24_16 C27_16 -148.7(10) . . . . ?
C22_16 O23_16 C24_16 C26_16 87.2(11) . . . . ?
Si30_16 O29_16 C28_16 C20_16 -136.0(12) . . . . ?
O19_16 C20_16 C28_16 O29_16 58.3(15) . . . . ?
C21_16 C20_16 C28_16 O29_16 -180.0(11) . . . . ?
O29_16 Si30_16 C33_16 C35_16 60.7(12) . . . . ?
C32_16 Si30_16 C33_16 C35_16 -57.3(13) . . . . ?
C31_16 Si30_16 C33_16 C35_16 179.3(11) . . . . ?
O29_16 Si30_16 C33_16 C34_16 -60.6(13) . . . . ?
C32_16 Si30_16 C33_16 C34_16 -178.6(12) . . . . ?
C31_16 Si30_16 C33_16 C34_16 58.0(12) . . . . ?
O29_16 Si30_16 C33_16 C36_16 179.0(11) . . . . ?
C32_16 Si30_16 C33_16 C36_16 61.0(13) . . . . ?
C31_16 Si30_16 C33_16 C36_16 -62.4(13) . . . . ?
O41_31 C42_31 C43_31 C44_31 173.2(14) . . . . ?
C47_31 C42_31 C43_31 C44_31 -7(2) . . . . ?
O41_31 C42_31 C43_31 N51_31 -2(2) . . . . ?
C47_31 C42_31 C43_31 N51_31 178.2(14) . . . . ?
N51_31 C43_31 C44_31 C45_31 -176.5(14) . . . . ?
C42_31 C43_31 C44_31 C45_31 8(2) . . . . ?
C43_31 C44_31 C45_31 C46_31 -5(3) . . . . ?
C43_31 C44_31 C45_31 N54_31 177.0(14) . . . . ?
C44_31 C45_31 C46_31 C47_31 1(3) . . . . ?
N54_31 C45_31 C46_31 C47_31 179.0(18) . . . . ?
C45_31 C46_31 C47_31 C42_31 0(3) . . . . ?
C45_31 C46_31 C47_31 N48_31 172.3(19) . . . . ?
O41_31 C42_31 C47_31 C46_31 -177(2) . . . . ?
C43_31 C42_31 C47_31 C46_31 2(3) . . . . ?
O41_31 C42_31 C47_31 N48_31 11(3) . . . . ?
C43_31 C42_31 C47_31 N48_31 -169.6(17) . . . . ?
C46_31 C47_31 N48_31 O49_31 178(3) . . . . ?
C42_31 C47_31 N48_31 O49_31 -9(3) . . . . ?
C46_31 C47_31 N48_31 O50_31 -2(4) . . . . ?
C42_31 C47_31 N48_31 O50_31 171(3) . . . . ?
C44_31 C43_31 N51_31 O53_31 -41.6(19) . . . . ?
C42_31 C43_31 N51_31 O53_31 134.0(15) . . . . ?
C44_31 C43_31 N51_31 O52_31 136.7(14) . . . . ?
C42_31 C43_31 N51_31 O52_31 -47.6(17) . . . . ?
C44_31 C45_31 N54_31 O56_31 178.8(19) . . . . ?
C46_31 C45_31 N54_31 O56_31 1(3) . . . . ?
C44_31 C45_31 N54_31 O55_31 0(2) . . . . ?
C46_31 C45_31 N54_31 O55_31 -178.2(18) . . . . ?
O41_32 C42_32 C43_32 C44_32 -173(2) . . . . ?
C47_32 C42_32 C43_32 C44_32 1(3) . . . . ?
O41_32 C42_32 C43_32 N51_32 8(3) . . . . ?
C47_32 C42_32 C43_32 N51_32 -178.1(19) . . . . ?
N51_32 C43_32 C44_32 C45_32 174(2) . . . . ?
C42_32 C43_32 C44_32 C45_32 -5(4) . . . . ?
C43_32 C44_32 C45_32 C46_32 4(3) . . . . ?
C43_32 C44_32 C45_32 N54_32 -174.6(19) . . . . ?
C44_32 C45_32 C46_32 C47_32 1(3) . . . . ?
N54_32 C45_32 C46_32 C47_32 179.7(16) . . . . ?
C45_32 C46_32 C47_32 C42_32 -6(3) . . . . ?
C45_32 C46_32 C47_32 N48_32 177.2(16) . . . . ?
O41_32 C42_32 C47_32 C46_32 179(2) . . . . ?
C43_32 C42_32 C47_32 C46_32 5(3) . . . . ?
O41_32 C42_32 C47_32 N48_32 -5(3) . . . . ?
C43_32 C42_32 C47_32 N48_32 -178.4(17) . . . . ?
C46_32 C47_32 N48_32 O49_32 -164.4(15) . . . . ?
C42_32 C47_32 N48_32 O49_32 19(2) . . . . ?
C46_32 C47_32 N48_32 O50_32 16(2) . . . . ?
C42_32 C47_32 N48_32 O50_32 -160.9(18) . . . . ?
C44_32 C43_32 N51_32 O53_32 0(4) . . . . ?
C42_32 C43_32 N51_32 O53_32 178(3) . . . . ?
C44_32 C43_32 N51_32 O52_32 177(3) . . . . ?
C42_32 C43_32 N51_32 O52_32 -4(4) . . . . ?
C46_32 C45_32 N54_32 O55_32 177.0(18) . . . . ?
C44_32 C45_32 N54_32 O55_32 -5(3) . . . . ?
C46_32 C45_32 N54_32 O56_32 -1(3) . . . . ?
C44_32 C45_32 N54_32 O56_32 177.2(19) . . . . ?
O41_33 C42_33 C43_33 C44_33 -175.9(14) . . . . ?
C47_33 C42_33 C43_33 C44_33 6.3(19) . . . . ?
O41_33 C42_33 C43_33 N51_33 4(2) . . . . ?
C47_33 C42_33 C43_33 N51_33 -174.1(11) . . . . ?
N51_33 C43_33 C44_33 C45_33 179.0(12) . . . . ?
C42_33 C43_33 C44_33 C45_33 -1(2) . . . . ?
C43_33 C44_33 C45_33 C46_33 -3(2) . . . . ?
C43_33 C44_33 C45_33 N54_33 177.1(13) . . . . ?
C44_33 C45_33 C46_33 C47_33 2(2) . . . . ?
N54_33 C45_33 C46_33 C47_33 -178.2(12) . . . . ?
C45_33 C46_33 C47_33 C42_33 4(2) . . . . ?
C45_33 C46_33 C47_33 N48_33 176.1(11) . . . . ?
O41_33 C42_33 C47_33 C46_33 174.6(13) . . . . ?
C43_33 C42_33 C47_33 C46_33 -7.6(19) . . . . ?
O41_33 C42_33 C47_33 N48_33 2.5(19) . . . . ?
C43_33 C42_33 C47_33 N48_33 -179.7(11) . . . . ?
C46_33 C47_33 N48_33 O49_33 145.6(12) . . . . ?
C42_33 C47_33 N48_33 O49_33 -41.4(16) . . . . ?
C46_33 C47_33 N48_33 O50_33 -32.6(16) . . . . ?
C42_33 C47_33 N48_33 O50_33 140.4(13) . . . . ?
C44_33 C43_33 N51_33 O53_33 33.8(18) . . . . ?
C42_33 C43_33 N51_33 O53_33 -145.9(14) . . . . ?
C44_33 C43_33 N51_33 O52_33 -144.6(14) . . . . ?
C42_33 C43_33 N51_33 O52_33 35.7(18) . . . . ?
C44_33 C45_33 N54_33 O56_33 171.7(14) . . . . ?
C46_33 C45_33 N54_33 O56_33 -7.9(19) . . . . ?
C44_33 C45_33 N54_33 O55_33 -5.8(19) . . . . ?
C46_33 C45_33 N54_33 O55_33 174.6(13) . . . . ?
O41_34 C42_34 C43_34 C44_34 -175(3) . . . . ?
C47_34 C42_34 C43_34 C44_34 12(4) . . . . ?
O41_34 C42_34 C43_34 N51_34 -1(4) . . . . ?
C47_34 C42_34 C43_34 N51_34 -174(2) . . . . ?
N51_34 C43_34 C44_34 C45_34 179(2) . . . . ?
C42_34 C43_34 C44_34 C45_34 -7(4) . . . . ?
C43_34 C44_34 C45_34 C46_34 0(4) . . . . ?
C43_34 C44_34 C45_34 N54_34 -178(2) . . . . ?
C44_34 C45_34 C46_34 C47_34 -1(3) . . . . ?
N54_34 C45_34 C46_34 C47_34 176.8(19) . . . . ?
C45_34 C46_34 C47_34 N48_34 179.0(19) . . . . ?
C45_34 C46_34 C47_34 C42_34 9(4) . . . . ?
O41_34 C42_34 C47_34 C46_34 173(2) . . . . ?
C43_34 C42_34 C47_34 C46_34 -14(4) . . . . ?
O41_34 C42_34 C47_34 N48_34 3(4) . . . . ?
C43_34 C42_34 C47_34 N48_34 176(2) . . . . ?
C46_34 C47_34 N48_34 O49_34 140(2) . . . . ?
C42_34 C47_34 N48_34 O49_34 -48(3) . . . . ?
C46_34 C47_34 N48_34 O50_34 -35(3) . . . . ?
C42_34 C47_34 N48_34 O50_34 137(2) . . . . ?
C44_34 C43_34 N51_34 O52_34 -142(3) . . . . ?
C42_34 C43_34 N51_34 O52_34 43(3) . . . . ?
C44_34 C43_34 N51_34 O53_34 38(4) . . . . ?
C42_34 C43_34 N51_34 O53_34 -137(3) . . . . ?
C44_34 C45_34 N54_34 O55_34 -5(3) . . . . ?
C46_34 C45_34 N54_34 O55_34 177(2) . . . . ?
C44_34 C45_34 N54_34 O56_34 174.2(19) . . . . ?
C46_34 C45_34 N54_34 O56_34 -4(3) . . . . ?
C61_35 C62_35 C63_35 C64_35 178.9(13) . . . . ?
C62_35 C63_35 C64_35 C65_35 178(2) . . . . ?
C63_35 C64_35 C65_35 C66_35 -178(2) . . . . ?
C61_36 C62_36 C63_36 C64_36 179.9(17) . . . . ?
C62_36 C63_36 C64_36 C65_36 177(3) . . . . ?
C63_36 C64_36 C65_36 C66_36 171(3) . . . . ?
C61_38 C62_38 C63_38 C64_38 -177.6(16) . . . . ?
C62_38 C63_38 C64_38 C65_38 177(2) . . . . ?
C63_38 C64_38 C65_38 C66_38 170(3) . . . . ?
C61_39 C62_39 C63_39 C64_39 179.3(11) . . . . ?
C62_39 C63_39 C64_39 C65_39 173.5(14) . . . . ?
C63_39 C64_39 C65_39 C66_39 170.4(16) . . . . ?
C61_41 C62_41 C63_41 C64_41 -179.8(17) . . . . ?
C62_41 C63_41 C64_41 C65_41 -178(3) . . . . ?
C63_41 C64_41 C65_41 C66_41 -180(3) . . . . ?

_refine_diff_density_max         2.687
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.101


