# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
# 
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data_10aA(2249743)
_database_code_depnum_ccdc_archive 'CCDC 2249743'
loop_
_audit_author_name
_audit_author_address
'Agata Bialonska'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C73 H63 N3 O13 Si8, C32 H34 N2 O2, 3(C4 H8 O)
;
_chemical_formula_sum            'C117 H121 N5 O18 Si8'
_chemical_formula_weight         2109.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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                   13.215(2)
_cell_length_b                   13.961(2)
_cell_length_c                   32.976(3)
_cell_angle_alpha                80.96(2)
_cell_angle_beta                 81.34(3)
_cell_angle_gamma                65.17(3)
_cell_volume                     5428.6(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11872
_cell_measurement_theta_min      2.6980
_cell_measurement_theta_max      72.2870

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             2228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.004
_exptl_absorpt_coefficient_mu    1.499
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.64873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.42a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.651
_oxdiff_exptl_absorpt_empirical_full_max 1.457
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            77735
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.726
_diffrn_reflns_theta_max         74.218
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             20804
_reflns_number_gt                8270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
This structure is based on weak data. 
 
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       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PyMOL Version 2.0 (Schrodinger, LLC)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1434P)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_number_reflns         20804
_refine_ls_number_parameters     1633
_refine_ls_number_restraints     593
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_ref         0.3005
_refine_ls_wR_factor_gt          0.2322
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.004
_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
Si1A Si 0.09910(12) 0.66056(14) 0.26249(5) 0.0568(4) Uani 1 1 d . . . . .
O1 O 0.1724(3) 0.7027(3) 0.28388(11) 0.0617(10) Uani 1 1 d . . . . .
C1B C 0.1459(5) 0.6556(5) 0.20749(17) 0.0605(15) Uani 1 1 d . . . . .
H1BA H 0.228746 0.626670 0.204059 0.073 Uiso 1 1 calc R U . . .
H1BB H 0.123085 0.605891 0.196811 0.073 Uiso 1 1 calc R U . . .
Si2 Si 0.22004(14) 0.72907(15) 0.32119(5) 0.0640(5) Uani 1 1 d . . . . .
O2 O 0.1201(3) 0.8269(4) 0.34323(12) 0.0727(12) Uani 1 1 d . . . . .
C2B C 0.1001(5) 0.7623(6) 0.18166(19) 0.0763(19) Uani 1 1 d . . . . .
H2BA H 0.112808 0.815094 0.194675 0.092 Uiso 1 1 calc R U . . .
H2BB H 0.018242 0.786211 0.181412 0.092 Uiso 1 1 calc R U . . .
Si3 Si -0.00980(15) 0.87404(17) 0.36127(6) 0.0752(6) Uani 1 1 d . . . . .
O3 O -0.0848(3) 0.8632(3) 0.32967(12) 0.0725(12) Uani 1 1 d . . . . .
C3B C 0.1542(5) 0.7587(6) 0.1371(2) 0.0775(19) Uani 1 1 d . . . . .
H3BA H 0.142140 0.706208 0.123720 0.093 Uiso 1 1 calc R U . . .
H3BB H 0.119584 0.829145 0.121333 0.093 Uiso 1 1 calc R U . . .
Si4 Si -0.13063(13) 0.80561(14) 0.30280(5) 0.0637(5) Uani 1 1 d . . . . .
O4A O -0.0321(3) 0.7409(3) 0.26967(11) 0.0612(10) Uani 1 1 d . . . . .
N4B N 0.2741(5) 0.7291(5) 0.13744(16) 0.0751(15) Uani 1 1 d . . . . .
Si5A Si 0.10127(13) 0.47385(14) 0.32664(5) 0.0589(4) Uani 1 1 d . . . . .
O5 O 0.1804(3) 0.4807(3) 0.35803(12) 0.0676(11) Uani 1 1 d . . . . .
N5B N 0.3106(5) 0.8032(5) 0.14096(18) 0.0909(18) Uani 1 1 d . . . . .
Si6 Si 0.22360(16) 0.54024(18) 0.38516(6) 0.0753(6) Uani 1 1 d . . . . .
O6A O 0.1229(4) 0.6033(4) 0.41821(12) 0.0824(14) Uani 1 1 d . . . . .
N6B N 0.4198(5) 0.7528(6) 0.14533(19) 0.0917(18) Uani 1 1 d . . . . .
Si7A Si -0.00641(17) 0.68678(19) 0.42565(6) 0.0838(7) Uani 1 1 d . . . . .
O7 O -0.0842(3) 0.6488(4) 0.40538(12) 0.0786(13) Uani 1 1 d . . . . .
C7B C 0.4484(6) 0.6485(6) 0.14414(19) 0.0726(18) Uani 1 1 d . . . . .
Si8 Si -0.12905(13) 0.61984(15) 0.36771(5) 0.0628(5) Uani 1 1 d . . . . .
O8A O -0.0280(3) 0.5242(3) 0.34577(11) 0.0630(11) Uani 1 1 d . . . . .
C8B C 0.3573(5) 0.6337(6) 0.13870(19) 0.0713(18) Uani 1 1 d . . . . .
H8BA H 0.353431 0.568399 0.136277 0.086 Uiso 1 1 calc R U . . .
O9 O 0.1138(3) 0.5430(3) 0.28373(11) 0.0585(10) Uani 1 1 d . . . . .
C9B C 0.5644(5) 0.5677(6) 0.1466(2) 0.079(2) Uani 1 1 d . . . . .
H9BA H 0.618871 0.600017 0.137014 0.095 Uiso 1 1 calc R U . . .
H9BB H 0.576563 0.534509 0.175223 0.095 Uiso 1 1 calc R U . . .
O10 O 0.2610(3) 0.6264(4) 0.35490(13) 0.0785(13) Uani 1 1 d . . . . .
O10B O 0.5761(4) 0.4921(4) 0.12048(15) 0.0932(15) Uani 1 1 d . . . . .
O11 O -0.0211(3) 0.8049(4) 0.40409(13) 0.0817(14) Uani 1 1 d . . . . .
C11B C 0.6722(6) 0.4018(6) 0.1200(2) 0.0761(19) Uani 1 1 d . . . . .
O12 O -0.1709(3) 0.7234(3) 0.33396(13) 0.0703(12) Uani 1 1 d . . . . .
C12B C 0.6713(6) 0.3237(6) 0.0993(2) 0.083(2) Uani 1 1 d . . . . .
H12C H 0.606010 0.335168 0.087068 0.100 Uiso 1 1 calc R U . . .
C13B C 0.7636(6) 0.2294(6) 0.0963(2) 0.081(2) Uani 1 1 d . . . . .
H13C H 0.761613 0.176475 0.081908 0.098 Uiso 1 1 calc R U . . .
C14B C 0.8608(5) 0.2106(5) 0.1144(2) 0.0676(17) Uani 1 1 d . . . . .
C15B C 0.8604(5) 0.2924(6) 0.1337(2) 0.0731(18) Uani 1 1 d . . . . .
H15B H 0.926381 0.283083 0.144940 0.088 Uiso 1 1 calc R U . . .
C16B C 0.7687(5) 0.3853(5) 0.13699(19) 0.0691(17) Uani 1 1 d . . . . .
H16B H 0.770757 0.438999 0.150946 0.083 Uiso 1 1 calc R U . . .
C17B C 0.9651(5) 0.1059(5) 0.11317(19) 0.0663(17) Uani 1 1 d . . . . .
C18B C 1.0009(5) 0.0729(5) 0.15739(19) 0.0644(16) Uani 1 1 d . . . . .
C19B C 1.1105(5) 0.0371(5) 0.1670(2) 0.0712(18) Uani 1 1 d . . . . .
H19B H 1.168496 0.031940 0.145497 0.085 Uiso 1 1 calc R U . . .
C20B C 1.1370(6) 0.0085(5) 0.2078(2) 0.0736(18) Uani 1 1 d . . . . .
H20A H 1.212473 -0.014122 0.213431 0.088 Uiso 1 1 calc R U . . .
C21B C 1.0577(6) 0.0120(5) 0.2398(2) 0.0748(18) Uani 1 1 d . . . . .
H21C H 1.077532 -0.010597 0.267258 0.090 Uiso 1 1 calc R U . . .
C22B C 0.9457(6) 0.0499(5) 0.2311(2) 0.0751(19) Uani 1 1 d . . . . .
H22C H 0.888372 0.054178 0.252799 0.090 Uiso 1 1 calc R U . . .
C23B C 0.9194(6) 0.0809(5) 0.1908(2) 0.0723(18) Uani 1 1 d . . . . .
H23C H 0.842984 0.108817 0.185521 0.087 Uiso 1 1 calc R U . . .
C24B C 1.0624(6) 0.1169(6) 0.08117(19) 0.0671(17) Uani 1 1 d . . . . .
C25B C 1.1596(6) 0.0265(6) 0.0740(2) 0.0769(19) Uani 1 1 d . . . . .
H25A H 1.166742 -0.040859 0.087775 0.092 Uiso 1 1 calc R U . . .
C26B C 1.2452(6) 0.0364(7) 0.0466(2) 0.084(2) Uani 1 1 d . . . . .
H26A H 1.311956 -0.025305 0.042366 0.101 Uiso 1 1 calc R U . . .
C27B C 1.2388(7) 0.1294(7) 0.0254(2) 0.085(2) Uani 1 1 d . . . . .
H27B H 1.299797 0.133182 0.006948 0.102 Uiso 1 1 calc R U . . .
C28B C 1.1409(6) 0.2192(6) 0.0314(2) 0.078(2) Uani 1 1 d . . . . .
H28B H 1.132889 0.285659 0.016470 0.094 Uiso 1 1 calc R U . . .
C29B C 1.0543(6) 0.2105(6) 0.0596(2) 0.081(2) Uani 1 1 d . . . . .
H29A H 0.987523 0.272160 0.063767 0.098 Uiso 1 1 calc R U . . .
C30B C 0.9344(5) 0.0216(5) 0.0989(2) 0.0680(17) Uani 1 1 d . . . . .
C31B C 0.8928(5) -0.0405(6) 0.1252(2) 0.0784(19) Uani 1 1 d . . . . .
H31B H 0.889072 -0.037598 0.153997 0.094 Uiso 1 1 calc R U . . .
C32B C 0.8552(6) -0.1085(6) 0.1118(2) 0.089(2) Uani 1 1 d . . . . .
H32C H 0.827265 -0.151472 0.131320 0.107 Uiso 1 1 calc R U . . .
C33B C 0.8585(6) -0.1133(6) 0.0709(2) 0.088(2) Uani 1 1 d . . . . .
H33C H 0.833398 -0.159850 0.061527 0.106 Uiso 1 1 calc R U . . .
C34B C 0.8976(6) -0.0517(6) 0.0435(2) 0.089(2) Uani 1 1 d . . . . .
H34C H 0.900310 -0.054943 0.014776 0.106 Uiso 1 1 calc R U . . .
C35B C 0.9340(5) 0.0167(6) 0.0571(2) 0.080(2) Uani 1 1 d . . . . .
H35A H 0.959285 0.061201 0.037414 0.096 Uiso 1 1 calc R U . . .
C36B C 0.3357(5) 0.7675(5) 0.3003(2) 0.0657(17) Uani 1 1 d . . . . .
C37B C 0.3962(7) 0.7880(9) 0.3256(3) 0.133(4) Uani 1 1 d . . . . .
H37A H 0.379565 0.780332 0.354709 0.160 Uiso 1 1 calc R U . . .
C38B C 0.4837(7) 0.8205(8) 0.3086(3) 0.125(4) Uani 1 1 d . . . . .
H38A H 0.525425 0.834293 0.326321 0.150 Uiso 1 1 calc R U . . .
C39B C 0.5075(6) 0.8319(6) 0.2675(3) 0.094(2) Uani 1 1 d . . . . .
H39A H 0.564277 0.856019 0.256458 0.113 Uiso 1 1 calc R U . . .
C40B C 0.4517(6) 0.8094(6) 0.2416(3) 0.094(2) Uani 1 1 d . . . . .
H40A H 0.471324 0.813907 0.212668 0.113 Uiso 1 1 calc R U . . .
C41B C 0.3647(5) 0.7794(6) 0.2587(2) 0.085(2) Uani 1 1 d . . . . .
H41A H 0.323362 0.766564 0.240589 0.102 Uiso 1 1 calc R U . . .
C42B C -0.0578(10) 1.0178(9) 0.3667(3) 0.081(3) Uani 0.816(8) 1 d . U P A 1
C43B C -0.1529(10) 1.0963(9) 0.3483(3) 0.102(3) Uani 0.816(8) 1 d . U P A 1
H43A H -0.194595 1.074506 0.333559 0.122 Uiso 0.816(8) 1 calc R U P A 1
C44B C -0.1874(11) 1.2045(10) 0.3511(4) 0.119(4) Uani 0.816(8) 1 d . U P A 1
H44A H -0.251358 1.255385 0.338414 0.143 Uiso 0.816(8) 1 calc R U P A 1
C45B C -0.1277(13) 1.2354(11) 0.3723(4) 0.127(4) Uani 0.816(8) 1 d . U P A 1
H45A H -0.150432 1.308758 0.374456 0.152 Uiso 0.816(8) 1 calc R U P A 1
C46B C -0.0387(15) 1.1653(13) 0.3899(5) 0.161(6) Uani 0.816(8) 1 d . . P A 1
H46A H -0.000785 1.189011 0.405601 0.193 Uiso 0.816(8) 1 calc R U P A 1
C47B C 0.0022(11) 1.0542(10) 0.3858(4) 0.137(5) Uani 0.816(8) 1 d . . P A 1
H47A H 0.070741 1.006032 0.396371 0.164 Uiso 0.816(8) 1 calc R U P A 1
C42C C -0.058(3) 0.992(2) 0.3816(12) 0.083(7) Uani 0.184(8) 1 d G U P A 2
C43C C -0.074(3) 1.074(3) 0.3500(9) 0.095(5) Uani 0.184(8) 1 d G U P A 2
H43B H -0.050064 1.058524 0.322253 0.114 Uiso 0.184(8) 1 calc R U P A 2
C44C C -0.124(3) 1.179(3) 0.3591(10) 0.126(6) Uani 0.184(8) 1 d G U P A 2
H44B H -0.134555 1.234912 0.337525 0.151 Uiso 0.184(8) 1 calc R U P A 2
C45C C -0.158(2) 1.201(2) 0.3997(11) 0.078(11) Uani 0.184(8) 1 d G U P A 2
H45B H -0.192788 1.273024 0.405939 0.094 Uiso 0.184(8) 1 calc R U P A 2
C46C C -0.143(3) 1.119(3) 0.4313(8) 0.15(2) Uani 0.184(8) 1 d G U P A 2
H46B H -0.166527 1.134750 0.459083 0.183 Uiso 0.184(8) 1 calc R U P A 2
C47C C -0.093(3) 1.014(3) 0.4222(10) 0.128(18) Uani 0.184(8) 1 d G U P A 2
H47B H -0.082034 0.958362 0.443812 0.153 Uiso 0.184(8) 1 calc R U P A 2
C48B C -0.2472(5) 0.9059(5) 0.2759(2) 0.0671(17) Uani 1 1 d . . . . .
C49B C -0.2458(5) 0.9189(6) 0.2336(3) 0.079(2) Uani 1 1 d . . . . .
H49A H -0.184176 0.871004 0.217939 0.095 Uiso 1 1 calc R U . . .
C50B C -0.3323(6) 1.0005(7) 0.2128(3) 0.098(2) Uani 1 1 d . . . . .
H50A H -0.328989 1.008248 0.183583 0.118 Uiso 1 1 calc R U . . .
C51B C -0.4224(6) 1.0692(7) 0.2358(4) 0.109(3) Uani 1 1 d . . . . .
H51A H -0.482182 1.124549 0.222351 0.131 Uiso 1 1 calc R U . . .
C52B C -0.4254(7) 1.0574(7) 0.2777(4) 0.118(3) Uani 1 1 d . . . . .
H52A H -0.488402 1.103356 0.293517 0.141 Uiso 1 1 calc R U . . .
C53B C -0.3385(6) 0.9799(6) 0.2970(3) 0.089(2) Uani 1 1 d . . . . .
H53A H -0.340275 0.976295 0.326062 0.107 Uiso 1 1 calc R U . . .
C54B C 0.1432(5) 0.3358(5) 0.31720(18) 0.0617(16) Uani 1 1 d . . . . .
C55B C 0.2416(5) 0.2534(6) 0.3292(2) 0.0752(19) Uani 1 1 d . . . . .
H55A H 0.289272 0.268043 0.343855 0.090 Uiso 1 1 calc R U . . .
C56B C 0.2728(5) 0.1496(6) 0.3204(2) 0.086(2) Uani 1 1 d . . . . .
H56A H 0.340753 0.095028 0.329060 0.103 Uiso 1 1 calc R U . . .
C57B C 0.2066(6) 0.1265(6) 0.2997(2) 0.086(2) Uani 1 1 d . . . . .
H57A H 0.227984 0.055648 0.293881 0.104 Uiso 1 1 calc R U . . .
C58B C 0.1082(6) 0.2054(6) 0.2869(2) 0.094(2) Uani 1 1 d . . . . .
H58A H 0.062334 0.189213 0.271963 0.112 Uiso 1 1 calc R U . . .
C59B C 0.0757(5) 0.3092(5) 0.2960(2) 0.0729(18) Uani 1 1 d . . . . .
H59A H 0.006755 0.362729 0.287760 0.087 Uiso 1 1 calc R U . . .
C60B C 0.3580(18) 0.4163(16) 0.4070(6) 0.061(4) Uani 0.492(15) 1 d . U P B 1
C61B C 0.4498(19) 0.3617(19) 0.3806(7) 0.078(5) Uani 0.492(15) 1 d . U P B 1
H61A H 0.452380 0.382775 0.351727 0.094 Uiso 0.492(15) 1 calc R U P B 1
C62B C 0.537(2) 0.276(2) 0.3975(8) 0.100(6) Uani 0.492(15) 1 d . U P B 1
H62A H 0.600172 0.234929 0.380102 0.120 Uiso 0.492(15) 1 calc R U P B 1
C63B C 0.5340(17) 0.2484(19) 0.4396(7) 0.094(5) Uani 0.492(15) 1 d . U P B 1
H63A H 0.595908 0.189807 0.450546 0.113 Uiso 0.492(15) 1 calc R U P B 1
C64B C 0.4468(17) 0.3015(19) 0.4659(7) 0.087(4) Uani 0.492(15) 1 d . U P B 1
H64A H 0.447285 0.282407 0.494879 0.104 Uiso 0.492(15) 1 calc R U P B 1
C65B C 0.3529(17) 0.3879(16) 0.4486(7) 0.076(4) Uani 0.492(15) 1 d . U P B 1
H65A H 0.287861 0.425027 0.465823 0.091 Uiso 0.492(15) 1 calc R U P B 1
C60C C 0.3278(15) 0.4542(14) 0.4142(6) 0.055(4) Uani 0.508(15) 1 d . U P B 2
C61C C 0.422(2) 0.3822(18) 0.3937(6) 0.070(5) Uani 0.508(15) 1 d . U P B 2
H61B H 0.426585 0.388242 0.364424 0.084 Uiso 0.508(15) 1 calc R U P B 2
C62C C 0.511(2) 0.302(2) 0.4131(9) 0.099(6) Uani 0.508(15) 1 d . U P B 2
H62B H 0.576284 0.257001 0.397633 0.119 Uiso 0.508(15) 1 calc R U P B 2
C63C C 0.5014(19) 0.2889(19) 0.4563(7) 0.090(4) Uani 0.508(15) 1 d . U P B 2
H63B H 0.558106 0.231773 0.470560 0.108 Uiso 0.508(15) 1 calc R U P B 2
C64C C 0.4097(15) 0.3588(16) 0.4786(6) 0.091(5) Uani 0.508(15) 1 d . U P B 2
H64B H 0.403435 0.351697 0.507886 0.110 Uiso 0.508(15) 1 calc R U P B 2
C65C C 0.3271(16) 0.4397(15) 0.4567(6) 0.074(4) Uani 0.508(15) 1 d . U P B 2
H65B H 0.265577 0.488591 0.472019 0.089 Uiso 0.508(15) 1 calc R U P B 2
C66B C -0.0672(7) 0.7175(7) 0.4797(2) 0.056(3) Uani 0.534(7) 1 d G U P C 1
C67B C -0.1325(7) 0.8185(6) 0.4914(3) 0.087(4) Uani 0.534(7) 1 d G . P C 1
H67A H -0.150981 0.878374 0.471216 0.104 Uiso 0.534(7) 1 calc R U P C 1
C68B C -0.1709(7) 0.8320(7) 0.5326(3) 0.105(5) Uani 0.534(7) 1 d G . P C 1
H68A H -0.215567 0.901075 0.540593 0.126 Uiso 0.534(7) 1 calc R U P C 1
C69B C -0.1439(9) 0.7445(9) 0.5621(2) 0.078(4) Uani 0.534(7) 1 d G . P C 1
H69A H -0.170157 0.753698 0.590255 0.094 Uiso 0.534(7) 1 calc R U P C 1
C70B C -0.0786(10) 0.6435(7) 0.5504(3) 0.104(5) Uani 0.534(7) 1 d G U P C 1
H70A H -0.060159 0.583618 0.570540 0.124 Uiso 0.534(7) 1 calc R U P C 1
C71B C -0.0402(8) 0.6300(6) 0.5092(3) 0.072(3) Uani 0.534(7) 1 d G U P C 1
H71A H 0.004429 0.560915 0.501162 0.086 Uiso 0.534(7) 1 calc R U P C 1
C66C C -0.0242(10) 0.6661(9) 0.4836(3) 0.062(3) Uani 0.466(7) 1 d G U P C 2
C67C C 0.0612(9) 0.6389(10) 0.5088(4) 0.110(6) Uani 0.466(7) 1 d G . P C 2
H67B H 0.136721 0.616913 0.497115 0.132 Uiso 0.466(7) 1 calc R U P C 2
C68C C 0.0361(13) 0.6439(10) 0.5511(4) 0.153(9) Uani 0.466(7) 1 d G . P C 2
H68B H 0.094498 0.625341 0.568319 0.183 Uiso 0.466(7) 1 calc R U P C 2
C69C C -0.0743(15) 0.6761(12) 0.5682(3) 0.117(6) Uani 0.466(7) 1 d G U P C 2
H69B H -0.091489 0.679486 0.597097 0.140 Uiso 0.466(7) 1 calc R U P C 2
C70C C -0.1597(11) 0.7032(12) 0.5430(4) 0.148(12) Uani 0.466(7) 1 d G . P C 2
H70B H -0.235255 0.725204 0.554672 0.178 Uiso 0.466(7) 1 calc R U P C 2
C71C C -0.1347(9) 0.6982(10) 0.5007(4) 0.099(6) Uani 0.466(7) 1 d G . P C 2
H71B H -0.193035 0.716776 0.483467 0.119 Uiso 0.466(7) 1 calc R U P C 2
C72B C -0.2408(8) 0.5748(9) 0.3883(4) 0.064(4) Uani 0.498(12) 1 d G U P D 1
C73B C -0.3351(10) 0.6107(10) 0.3669(4) 0.091(5) Uani 0.498(12) 1 d G U P D 1
H73A H -0.339987 0.656067 0.341935 0.110 Uiso 0.498(12) 1 calc R U P D 1
C74B C -0.4224(8) 0.5802(12) 0.3821(4) 0.104(6) Uani 0.498(12) 1 d G . P D 1
H74A H -0.486848 0.604751 0.367494 0.124 Uiso 0.498(12) 1 calc R U P D 1
C75B C -0.4152(8) 0.5138(10) 0.4187(4) 0.092(5) Uani 0.498(12) 1 d G U P D 1
H75A H -0.474872 0.492970 0.429057 0.111 Uiso 0.498(12) 1 calc R U P D 1
C76B C -0.3209(10) 0.4779(10) 0.4401(3) 0.090(6) Uani 0.498(12) 1 d G . P D 1
H76A H -0.316036 0.432502 0.465062 0.108 Uiso 0.498(12) 1 calc R U P D 1
C77B C -0.2337(9) 0.5084(11) 0.4249(4) 0.085(5) Uani 0.498(12) 1 d G . P D 1
H77A H -0.169174 0.483817 0.439504 0.102 Uiso 0.498(12) 1 calc R U P D 1
C72C C -0.2492(7) 0.5840(8) 0.3866(3) 0.063(4) Uani 0.502(12) 1 d G U P D 2
C73C C -0.2880(10) 0.5410(10) 0.3603(2) 0.076(4) Uani 0.502(12) 1 d G U P D 2
H73B H -0.257567 0.536465 0.332272 0.091 Uiso 0.502(12) 1 calc R U P D 2
C74C C -0.3713(10) 0.5048(10) 0.3749(3) 0.077(5) Uani 0.502(12) 1 d G . P D 2
H74B H -0.397810 0.475412 0.356856 0.092 Uiso 0.502(12) 1 calc R U P D 2
C75C C -0.4159(8) 0.5115(9) 0.4158(3) 0.094(5) Uani 0.502(12) 1 d G U P D 2
H75B H -0.472798 0.486674 0.425778 0.112 Uiso 0.502(12) 1 calc R U P D 2
C76C C -0.3771(11) 0.5544(12) 0.4421(3) 0.102(7) Uani 0.502(12) 1 d G . P D 2
H76C H -0.407543 0.558988 0.470119 0.122 Uiso 0.502(12) 1 calc R U P D 2
C77C C -0.2938(10) 0.5907(12) 0.4275(3) 0.083(5) Uani 0.502(12) 1 d G . P D 2
H77B H -0.267300 0.620042 0.445536 0.100 Uiso 0.502(12) 1 calc R U P D 2
C1A C 0.2636(5) 0.3531(6) 0.1739(2) 0.0707(18) Uani 1 1 d . . . . .
C2A C 0.2204(5) 0.2793(6) 0.1692(2) 0.080(2) Uani 1 1 d . . . . .
H2AA H 0.219508 0.226005 0.190863 0.097 Uiso 1 1 calc R U . . .
C3A C 0.1799(6) 0.2864(7) 0.1326(3) 0.092(2) Uani 1 1 d . . . . .
H3AA H 0.151032 0.237157 0.128422 0.110 Uiso 1 1 calc R U . . .
C4A C 0.1810(5) 0.3642(6) 0.1021(3) 0.085(2) Uani 1 1 d . . . . .
H4AA H 0.151707 0.370565 0.076767 0.102 Uiso 1 1 calc R U . . .
C5A C 0.2259(5) 0.4347(6) 0.1087(2) 0.0751(19) Uani 1 1 d . . . . .
C6A C 0.2233(6) 0.5214(6) 0.0771(2) 0.0763(19) Uani 1 1 d . . . . .
C7A C 0.1221(6) 0.5877(7) 0.0589(2) 0.092(2) Uani 1 1 d . . . . .
H7AA H 0.055873 0.575661 0.066768 0.111 Uiso 1 1 calc R U . . .
C8A C 0.1228(7) 0.6682(8) 0.0302(2) 0.099(3) Uani 1 1 d . . . . .
H8AA H 0.056292 0.714005 0.017763 0.119 Uiso 1 1 calc R U . . .
C9A C 0.2200(8) 0.6837(8) 0.0189(2) 0.107(3) Uani 1 1 d . . . . .
H9AA H 0.221289 0.740394 -0.001037 0.128 Uiso 1 1 calc R U . . .
C10A C 0.3181(6) 0.6129(8) 0.0376(2) 0.091(2) Uani 1 1 d . . . . .
C11A C 0.4271(7) 0.6235(7) 0.0242(3) 0.103(2) Uani 1 1 d . . . . .
H11A H 0.480379 0.581607 0.044928 0.124 Uiso 1 1 calc R U . . .
H11B H 0.458473 0.591997 -0.002214 0.124 Uiso 1 1 calc R U . . .
C12A C 0.4193(8) 0.7317(8) 0.0187(3) 0.130(3) Uani 1 1 d . . . . .
H12A H 0.398887 0.760284 0.045769 0.156 Uiso 1 1 calc R U . . .
H12B H 0.359149 0.776448 0.000721 0.156 Uiso 1 1 calc R U . . .
C13A C 0.5344(8) 0.7379(8) -0.0015(3) 0.128(3) Uani 1 1 d . . . . .
H13A H 0.559561 0.699972 -0.026516 0.153 Uiso 1 1 calc R U . . .
H13B H 0.520330 0.813211 -0.010231 0.153 Uiso 1 1 calc R U . . .
C14A C 0.6266(8) 0.6924(8) 0.0261(3) 0.094(2) Uani 1 1 d . . . . .
C15A C 0.6248(7) 0.7494(8) 0.0571(3) 0.103(3) Uani 1 1 d . . . . .
H15A H 0.564541 0.816616 0.059976 0.124 Uiso 1 1 calc R U . . .
C16A C 0.7081(7) 0.7121(7) 0.0843(2) 0.088(2) Uani 1 1 d . . . . .
H16A H 0.705632 0.753062 0.105161 0.105 Uiso 1 1 calc R U . . .
C17A C 0.7961(7) 0.6110(7) 0.0796(2) 0.084(2) Uani 1 1 d . . . . .
C18A C 0.7989(7) 0.5527(7) 0.0491(2) 0.089(2) Uani 1 1 d . . . . .
H18A H 0.858211 0.485046 0.045806 0.107 Uiso 1 1 calc R U . . .
C19A C 0.7135(8) 0.5947(8) 0.0233(2) 0.094(2) Uani 1 1 d . . . . .
H19A H 0.715257 0.553747 0.002531 0.113 Uiso 1 1 calc R U . . .
O20A O 0.8796(4) 0.5653(4) 0.10544(16) 0.0935(15) Uani 1 1 d . . . . .
C21A C 0.8599(6) 0.6105(7) 0.1439(2) 0.096(2) Uani 1 1 d . . . . .
H21A H 0.781753 0.627351 0.155875 0.115 Uiso 1 1 calc R U . . .
H21B H 0.871809 0.677031 0.139109 0.115 Uiso 1 1 calc R U . . .
C22A C 0.9391(6) 0.5322(7) 0.1729(3) 0.096(2) Uani 1 1 d . . . . .
H22A H 1.016752 0.520576 0.161728 0.115 Uiso 1 1 calc R U . . .
H22B H 0.932153 0.463617 0.175137 0.115 Uiso 1 1 calc R U . . .
C23A C 0.9155(6) 0.5708(7) 0.2161(2) 0.093(2) Uani 1 1 d . . . . .
H23A H 0.979207 0.525107 0.232421 0.111 Uiso 1 1 calc R U . . .
H23B H 0.911284 0.644016 0.213129 0.111 Uiso 1 1 calc R U . . .
C24A C 0.8085(6) 0.5695(6) 0.2398(2) 0.087(2) Uani 1 1 d . . . . .
H24A H 0.795932 0.598447 0.266562 0.104 Uiso 1 1 calc R U . . .
H24B H 0.743771 0.613612 0.223833 0.104 Uiso 1 1 calc R U . . .
O25A O 0.8203(4) 0.4618(4) 0.24645(16) 0.0956(16) Uani 1 1 d . . . . .
C26A C 0.7241(6) 0.4442(6) 0.2517(2) 0.0774(19) Uani 1 1 d . . . . .
C27A C 0.6189(6) 0.5171(6) 0.2627(2) 0.081(2) Uani 1 1 d . . . . .
H27A H 0.608202 0.585113 0.268941 0.097 Uiso 1 1 calc R U . . .
C28A C 0.5266(6) 0.4897(6) 0.2647(2) 0.0790(19) Uani 1 1 d . . . . .
H28A H 0.453496 0.541118 0.271646 0.095 Uiso 1 1 calc R U . . .
C29A C 0.5388(5) 0.3922(5) 0.25713(19) 0.0646(16) Uani 1 1 d . . . . .
C30A C 0.6474(5) 0.3182(6) 0.2478(2) 0.0791(19) Uani 1 1 d . . . . .
H30A H 0.658850 0.248755 0.243246 0.095 Uiso 1 1 calc R U . . .
C31A C 0.7388(5) 0.3437(6) 0.2452(2) 0.082(2) Uani 1 1 d . . . . .
H31A H 0.812046 0.291800 0.238865 0.098 Uiso 1 1 calc R U . . .
C32A C 0.4371(5) 0.3677(5) 0.25688(19) 0.0699(17) Uani 1 1 d . . . . .
H32A H 0.371993 0.419493 0.272181 0.084 Uiso 1 1 calc R U . . .
H32B H 0.451833 0.296121 0.271436 0.084 Uiso 1 1 calc R U . . .
C33A C 0.4083(4) 0.3716(5) 0.21343(19) 0.0665(17) Uani 1 1 d . . . . .
H33A H 0.471928 0.317994 0.198250 0.080 Uiso 1 1 calc R U . . .
H33B H 0.394968 0.442437 0.198447 0.080 Uiso 1 1 calc R U . . .
C34A C 0.3033(5) 0.3494(5) 0.2153(2) 0.0710(18) Uani 1 1 d . . . . .
H34A H 0.318319 0.278378 0.230349 0.085 Uiso 1 1 calc R U . . .
H34B H 0.241562 0.401970 0.231538 0.085 Uiso 1 1 calc R U . . .
N35A N 0.2687(4) 0.4278(4) 0.14421(17) 0.0684(14) Uani 1 1 d . . . . .
N36A N 0.3171(5) 0.5360(5) 0.06606(18) 0.0809(16) Uani 1 1 d . . . . .
O81 O -0.2887(12) 1.1092(12) 0.5167(5) 0.196(2) Uani 0.730(7) 1 d D U P E 1
C82 C -0.3073(15) 1.1584(16) 0.5566(5) 0.196(2) Uani 0.730(7) 1 d D U P E 1
H82A H -0.387599 1.188298 0.566951 0.236 Uiso 0.730(7) 1 calc R U P E 1
H82B H -0.263746 1.106025 0.578208 0.236 Uiso 0.730(7) 1 calc R U P E 1
C83 C -0.2657(14) 1.2431(12) 0.5435(5) 0.196(2) Uani 0.730(7) 1 d D U P E 1
H83A H -0.238916 1.259152 0.567023 0.236 Uiso 0.730(7) 1 calc R U P E 1
H83B H -0.325414 1.308873 0.532077 0.236 Uiso 0.730(7) 1 calc R U P E 1
C84 C -0.1722(12) 1.1986(14) 0.5114(5) 0.196(2) Uani 0.730(7) 1 d D U P E 1
H84A H -0.167928 1.256799 0.490754 0.236 Uiso 0.730(7) 1 calc R U P E 1
H84B H -0.100665 1.164052 0.524264 0.236 Uiso 0.730(7) 1 calc R U P E 1
C85 C -0.1885(13) 1.1201(14) 0.4906(5) 0.196(2) Uani 0.730(7) 1 d D U P E 1
H85A H -0.121891 1.051661 0.491147 0.236 Uiso 0.730(7) 1 calc R U P E 1
H85B H -0.204971 1.146864 0.461663 0.236 Uiso 0.730(7) 1 calc R U P E 1
O81A O -0.298(3) 1.109(3) 0.5169(10) 0.196(2) Uani 0.270(7) 1 d D U P E 2
C82A C -0.229(3) 1.013(2) 0.5450(12) 0.196(2) Uani 0.270(7) 1 d D U P E 2
H82C H -0.267946 0.966332 0.555050 0.236 Uiso 0.270(7) 1 calc R U P E 2
H82D H -0.154494 0.972078 0.530944 0.236 Uiso 0.270(7) 1 calc R U P E 2
C83A C -0.218(3) 1.065(3) 0.5792(9) 0.197(2) Uani 0.270(7) 1 d D U P E 2
H83C H -0.149065 1.020223 0.592879 0.236 Uiso 0.270(7) 1 calc R U P E 2
H83D H -0.283426 1.079956 0.599919 0.236 Uiso 0.270(7) 1 calc R U P E 2
C84A C -0.212(3) 1.166(3) 0.5588(13) 0.196(2) Uani 0.270(7) 1 d D U P E 2
H84C H -0.139708 1.152240 0.541687 0.236 Uiso 0.270(7) 1 calc R U P E 2
H84D H -0.221451 1.214565 0.579260 0.236 Uiso 0.270(7) 1 calc R U P E 2
C85A C -0.307(3) 1.209(2) 0.5329(13) 0.196(2) Uani 0.270(7) 1 d D U P E 2
H85C H -0.298326 1.261091 0.510031 0.236 Uiso 0.270(7) 1 calc R U P E 2
H85D H -0.379511 1.242999 0.549455 0.236 Uiso 0.270(7) 1 calc R U P E 2
O91 O -0.5170(11) 1.1154(12) 0.1525(5) 0.147(6) Uani 0.482(10) 1 d D U P F 3
C92 C -0.480(2) 1.119(2) 0.1106(6) 0.145(6) Uani 0.482(10) 1 d D U P F 3
H92A H -0.398428 1.101233 0.107894 0.173 Uiso 0.482(10) 1 calc R U P F 3
H92B H -0.517515 1.192283 0.097802 0.173 Uiso 0.482(10) 1 calc R U P F 3
C93 C -0.4995(18) 1.0441(16) 0.0864(6) 0.117(6) Uani 0.482(10) 1 d D U P F 3
H93A H -0.538871 1.081835 0.061568 0.140 Uiso 0.482(10) 1 calc R U P F 3
H93B H -0.429188 0.983718 0.078545 0.140 Uiso 0.482(10) 1 calc R U P F 3
C94 C -0.574(2) 1.010(2) 0.1201(5) 0.166(8) Uani 0.482(10) 1 d D U P F 3
H94A H -0.654024 1.050892 0.115279 0.199 Uiso 0.482(10) 1 calc R U P F 3
H94B H -0.555993 0.933600 0.120364 0.199 Uiso 0.482(10) 1 calc R U P F 3
C95 C -0.5517(18) 1.0323(15) 0.1610(6) 0.124(7) Uani 0.482(10) 1 d D U P F 3
H95A H -0.620558 1.052137 0.180273 0.148 Uiso 0.482(10) 1 calc R U P F 3
H95B H -0.492631 0.968277 0.173764 0.148 Uiso 0.482(10) 1 calc R U P F 3
O91A O -0.412(2) 0.9722(17) 0.1034(7) 0.266(11) Uani 0.518(10) 1 d D U P F 4
C92A C -0.4248(13) 1.0743(14) 0.0865(5) 0.116(6) Uani 0.518(10) 1 d D U P F 4
H92C H -0.440149 1.086822 0.057218 0.139 Uiso 0.518(10) 1 calc R U P F 4
H92D H -0.356920 1.086081 0.088470 0.139 Uiso 0.518(10) 1 calc R U P F 4
C93A C -0.5251(17) 1.1458(16) 0.1130(7) 0.145(7) Uani 0.518(10) 1 d D U P F 4
H93C H -0.579076 1.206230 0.096636 0.174 Uiso 0.518(10) 1 calc R U P F 4
H93D H -0.503114 1.171426 0.135216 0.174 Uiso 0.518(10) 1 calc R U P F 4
C94A C -0.5664(19) 1.0583(14) 0.1290(9) 0.171(8) Uani 0.518(10) 1 d D U P F 4
H94C H -0.612437 1.076716 0.155482 0.206 Uiso 0.518(10) 1 calc R U P F 4
H94D H -0.616633 1.059571 0.109230 0.206 Uiso 0.518(10) 1 calc R U P F 4
C95A C -0.4790(15) 0.9445(14) 0.1358(6) 0.124(7) Uani 0.518(10) 1 d D U P F 4
H95C H -0.447835 0.926276 0.162794 0.149 Uiso 0.518(10) 1 calc R U P F 4
H95D H -0.502956 0.890004 0.130033 0.149 Uiso 0.518(10) 1 calc R U P F 4
O101 O -0.5005(11) 0.9767(11) 0.3868(4) 0.144(5) Uani 0.600(11) 1 d D U P G 1
C102 C -0.4302(19) 0.8783(16) 0.4056(7) 0.183(8) Uani 0.600(11) 1 d D U P G 1
H10A H -0.475411 0.847242 0.425362 0.219 Uiso 0.600(11) 1 calc R U P G 1
H10B H -0.389637 0.828742 0.384441 0.219 Uiso 0.600(11) 1 calc R U P G 1
C103 C -0.3551(19) 0.8927(15) 0.4259(9) 0.185(9) Uani 0.600(11) 1 d D U P G 1
H10C H -0.363244 0.868868 0.455661 0.223 Uiso 0.600(11) 1 calc R U P G 1
H10D H -0.277599 0.850846 0.414639 0.223 Uiso 0.600(11) 1 calc R U P G 1
C104 C -0.3771(14) 0.9988(14) 0.4204(6) 0.137(7) Uani 0.600(11) 1 d D U P G 1
H10E H -0.313709 1.010267 0.403577 0.165 Uiso 0.600(11) 1 calc R U P G 1
H10F H -0.387079 1.025598 0.447425 0.165 Uiso 0.600(11) 1 calc R U P G 1
C105 C -0.4731(17) 1.0521(14) 0.4007(7) 0.158(8) Uani 0.600(11) 1 d D U P G 1
H10G H -0.460885 1.100672 0.377097 0.189 Uiso 0.600(11) 1 calc R U P G 1
H10H H -0.534960 1.094784 0.419990 0.189 Uiso 0.600(11) 1 calc R U P G 1
O111 O -0.5221(15) 1.0051(16) 0.4548(5) 0.163(8) Uani 0.400(11) 1 d D U P G 2
C112 C -0.4103(18) 0.943(2) 0.4626(8) 0.145(10) Uani 0.400(11) 1 d D U P G 2
H11C H -0.360816 0.981048 0.455109 0.173 Uiso 0.400(11) 1 calc R U P G 2
H11D H -0.401900 0.907444 0.491164 0.173 Uiso 0.400(11) 1 calc R U P G 2
C113 C -0.400(3) 0.876(3) 0.4343(12) 0.184(9) Uani 0.400(11) 1 d D U P G 2
H11E H -0.390992 0.805526 0.448649 0.220 Uiso 0.400(11) 1 calc R U P G 2
H11F H -0.331966 0.866696 0.414997 0.220 Uiso 0.400(11) 1 calc R U P G 2
C114 C -0.492(3) 0.9171(19) 0.4126(14) 0.196(10) Uani 0.400(11) 1 d D U P G 2
H11G H -0.470448 0.898717 0.383880 0.235 Uiso 0.400(11) 1 calc R U P G 2
H11H H -0.546636 0.886633 0.425453 0.235 Uiso 0.400(11) 1 calc R U P G 2
C115 C -0.541(2) 1.0254(19) 0.4129(7) 0.105(7) Uani 0.400(11) 1 d D U P G 2
H11I H -0.620961 1.058900 0.407723 0.126 Uiso 0.400(11) 1 calc R U P G 2
H11J H -0.497904 1.062766 0.395560 0.126 Uiso 0.400(11) 1 calc R U P G 2


_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
Si1A O1 1.611(4) . ?
Si1A O9 1.623(4) . ?
Si1A O4A 1.627(4) . ?
Si1A C1B 1.828(6) . ?
O1 Si2 1.617(4) . ?
C1B C2B 1.521(8) . ?
Si2 O10 1.616(5) . ?
Si2 O2 1.627(4) . ?
Si2 C36B 1.831(6) . ?
O2 Si3 1.612(4) . ?
C2B C3B 1.532(8) . ?
Si3 O11 1.606(5) . ?
Si3 O3 1.606(4) . ?
Si3 C42C 1.70(3) . ?
Si3 C42B 1.864(11) . ?
O3 Si4 1.610(4) . ?
C3B N4B 1.462(7) . ?
Si4 O4A 1.612(4) . ?
Si4 O12 1.623(4) . ?
Si4 C48B 1.825(7) . ?
N4B C8B 1.323(8) . ?
N4B N5B 1.338(7) . ?
Si5A O9 1.611(4) . ?
Si5A O8A 1.617(4) . ?
Si5A O5 1.618(4) . ?
Si5A C54B 1.832(7) . ?
O5 Si6 1.613(4) . ?
N5B N6B 1.333(7) . ?
Si6 O6A 1.617(5) . ?
Si6 O10 1.631(4) . ?
Si6 C60C 1.705(19) . ?
Si6 C60B 2.02(2) . ?
O6A Si7A 1.622(5) . ?
N6B C7B 1.347(8) . ?
Si7A O7 1.601(4) . ?
Si7A O11 1.633(5) . ?
Si7A C66B 1.877(6) . ?
Si7A C66C 1.881(9) . ?
O7 Si8 1.624(4) . ?
C7B C8B 1.345(8) . ?
C7B C9B 1.479(9) . ?
Si8 O8A 1.614(4) . ?
Si8 O12 1.625(5) . ?
Si8 C72B 1.839(8) . ?
Si8 C72C 1.853(7) . ?
C9B O10B 1.409(7) . ?
O10B C11B 1.363(8) . ?
C11B C12B 1.377(9) . ?
C11B C16B 1.388(8) . ?
C12B C13B 1.373(9) . ?
C13B C14B 1.405(8) . ?
C14B C15B 1.390(8) . ?
C14B C17B 1.533(9) . ?
C15B C16B 1.359(8) . ?
C17B C18B 1.541(8) . ?
C17B C30B 1.550(8) . ?
C17B C24B 1.580(8) . ?
C18B C19B 1.390(8) . ?
C18B C23B 1.403(8) . ?
C19B C20B 1.394(8) . ?
C20B C21B 1.361(8) . ?
C21B C22B 1.406(8) . ?
C22B C23B 1.379(8) . ?
C24B C29B 1.357(9) . ?
C24B C25B 1.392(9) . ?
C25B C26B 1.379(8) . ?
C26B C27B 1.349(10) . ?
C27B C28B 1.387(10) . ?
C28B C29B 1.397(9) . ?
C30B C31B 1.351(8) . ?
C30B C35B 1.391(8) . ?
C31B C32B 1.392(8) . ?
C32B C33B 1.356(9) . ?
C33B C34B 1.345(9) . ?
C34B C35B 1.389(9) . ?
C36B C41B 1.369(9) . ?
C36B C37B 1.375(9) . ?
C37B C38B 1.423(10) . ?
C38B C39B 1.343(10) . ?
C39B C40B 1.356(10) . ?
C40B C41B 1.398(8) . ?
C42B C47B 1.368(14) . ?
C42B C43B 1.419(16) . ?
C43B C44B 1.396(14) . ?
C44B C45B 1.358(16) . ?
C45B C46B 1.318(18) . ?
C46B C47B 1.433(17) . ?
C42C C43C 1.3900 . ?
C42C C47C 1.3900 . ?
C43C C44C 1.3900 . ?
C44C C45C 1.3900 . ?
C45C C46C 1.3900 . ?
C46C C47C 1.3900 . ?
C48B C49B 1.375(9) . ?
C48B C53B 1.390(9) . ?
C49B C50B 1.404(9) . ?
C50B C51B 1.381(11) . ?
C51B C52B 1.363(12) . ?
C52B C53B 1.362(11) . ?
C54B C55B 1.389(8) . ?
C54B C59B 1.402(8) . ?
C55B C56B 1.396(9) . ?
C56B C57B 1.350(9) . ?
C57B C58B 1.378(9) . ?
C58B C59B 1.396(9) . ?
C60B C65B 1.37(3) . ?
C60B C61B 1.39(2) . ?
C61B C62B 1.38(3) . ?
C62B C63B 1.38(4) . ?
C63B C64B 1.35(3) . ?
C64B C65B 1.44(3) . ?
C60C C65C 1.38(3) . ?
C60C C61C 1.39(2) . ?
C61C C62C 1.40(4) . ?
C62C C63C 1.40(3) . ?
C63C C64C 1.39(3) . ?
C64C C65C 1.39(3) . ?
C66B C67B 1.3900 . ?
C66B C71B 1.3900 . ?
C67B C68B 1.3900 . ?
C68B C69B 1.3900 . ?
C69B C70B 1.3900 . ?
C70B C71B 1.3900 . ?
C66C C67C 1.3900 . ?
C66C C71C 1.3900 . ?
C67C C68C 1.3900 . ?
C68C C69C 1.3900 . ?
C69C C70C 1.3900 . ?
C70C C71C 1.3900 . ?
C72B C73B 1.3900 . ?
C72B C77B 1.3900 . ?
C73B C74B 1.3900 . ?
C74B C75B 1.3900 . ?
C75B C76B 1.3900 . ?
C76B C77B 1.3900 . ?
C72C C73C 1.3900 . ?
C72C C77C 1.3900 . ?
C73C C74C 1.3900 . ?
C74C C75C 1.3900 . ?
C75C C76C 1.3900 . ?
C76C C77C 1.3900 . ?
C1A N35A 1.331(8) . ?
C1A C2A 1.408(8) . ?
C1A C34A 1.519(8) . ?
C2A C3A 1.365(9) . ?
C3A C4A 1.362(10) . ?
C4A C5A 1.401(9) . ?
C5A N35A 1.348(8) . ?
C5A C6A 1.461(9) . ?
C6A N36A 1.327(8) . ?
C6A C7A 1.426(9) . ?
C7A C8A 1.354(10) . ?
C8A C9A 1.378(10) . ?
C9A C10A 1.419(10) . ?
C10A N36A 1.314(9) . ?
C10A C11A 1.502(9) . ?
C11A C12A 1.455(11) . ?
C12A C13A 1.597(11) . ?
C13A C14A 1.489(11) . ?
C14A C19A 1.372(11) . ?
C14A C15A 1.380(11) . ?
C15A C16A 1.400(10) . ?
C16A C17A 1.416(10) . ?
C17A O20A 1.368(8) . ?
C17A C18A 1.378(10) . ?
C18A C19A 1.385(10) . ?
O20A C21A 1.447(8) . ?
C21A C22A 1.487(10) . ?
C22A C23A 1.547(10) . ?
C23A C24A 1.515(9) . ?
C24A O25A 1.430(8) . ?
O25A C26A 1.374(7) . ?
C26A C27A 1.370(9) . ?
C26A C31A 1.380(9) . ?
C27A C28A 1.414(8) . ?
C28A C29A 1.361(9) . ?
C29A C30A 1.394(8) . ?
C29A C32A 1.520(7) . ?
C30A C31A 1.383(8) . ?
C32A C33A 1.524(8) . ?
C33A C34A 1.534(7) . ?
O81 C85 1.518(11) . ?
O81 C82 1.518(11) . ?
C82 C83 1.483(10) . ?
C83 C84 1.484(10) . ?
C84 C85 1.482(10) . ?
O81A C82A 1.522(12) . ?
O81A C85A 1.523(11) . ?
C82A C83A 1.485(10) . ?
C83A C84A 1.485(10) . ?
C84A C85A 1.486(10) . ?
O91 C95 1.393(11) . ?
O91 C92 1.396(11) . ?
C92 C93 1.531(10) . ?
C93 C94 1.527(10) . ?
C94 C95 1.527(10) . ?
O91A C95A 1.394(11) . ?
O91A C92A 1.395(11) . ?
C92A C93A 1.529(10) . ?
C93A C94A 1.530(10) . ?
C94A C95A 1.528(10) . ?
O101 C102 1.404(13) . ?
O101 C105 1.405(13) . ?
C102 C103 1.372(10) . ?
C103 C104 1.372(10) . ?
C104 C105 1.374(10) . ?
O111 C112 1.405(13) . ?
O111 C115 1.405(13) . ?
O111 C114 1.89(4) . ?
C112 C113 1.372(10) . ?
C113 C114 1.373(10) . ?
C114 C115 1.373(10) . ?

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 Si1A O9 110.1(2) . . ?
O1 Si1A O4A 108.4(2) . . ?
O9 Si1A O4A 108.5(2) . . ?
O1 Si1A C1B 109.2(2) . . ?
O9 Si1A C1B 109.6(2) . . ?
O4A Si1A C1B 111.0(2) . . ?
Si1A O1 Si2 157.1(3) . . ?
C2B C1B Si1A 114.2(4) . . ?
O10 Si2 O1 109.6(2) . . ?
O10 Si2 O2 108.8(2) . . ?
O1 Si2 O2 108.9(2) . . ?
O10 Si2 C36B 110.9(3) . . ?
O1 Si2 C36B 109.1(3) . . ?
O2 Si2 C36B 109.4(3) . . ?
Si3 O2 Si2 144.9(3) . . ?
C1B C2B C3B 112.9(6) . . ?
O11 Si3 O3 108.7(2) . . ?
O11 Si3 O2 107.9(3) . . ?
O3 Si3 O2 109.8(2) . . ?
O11 Si3 C42C 95.8(13) . . ?
O3 Si3 C42C 117.1(14) . . ?
O2 Si3 C42C 116.1(12) . . ?
O11 Si3 C42B 113.2(3) . . ?
O3 Si3 C42B 107.9(4) . . ?
O2 Si3 C42B 109.4(4) . . ?
Si3 O3 Si4 158.1(3) . . ?
N4B C3B C2B 109.0(5) . . ?
O3 Si4 O4A 110.0(2) . . ?
O3 Si4 O12 108.1(2) . . ?
O4A Si4 O12 109.3(2) . . ?
O3 Si4 C48B 109.1(3) . . ?
O4A Si4 C48B 109.6(3) . . ?
O12 Si4 C48B 110.8(2) . . ?
Si4 O4A Si1A 145.2(3) . . ?
C8B N4B N5B 110.9(6) . . ?
C8B N4B C3B 129.2(6) . . ?
N5B N4B C3B 119.6(6) . . ?
O9 Si5A O8A 108.4(2) . . ?
O9 Si5A O5 108.55(19) . . ?
O8A Si5A O5 109.4(2) . . ?
O9 Si5A C54B 109.4(2) . . ?
O8A Si5A C54B 110.6(2) . . ?
O5 Si5A C54B 110.4(3) . . ?
Si6 O5 Si5A 155.2(3) . . ?
N6B N5B N4B 106.8(6) . . ?
O5 Si6 O6A 109.6(2) . . ?
O5 Si6 O10 109.3(2) . . ?
O6A Si6 O10 108.3(3) . . ?
O5 Si6 C60C 112.7(6) . . ?
O6A Si6 C60C 104.8(6) . . ?
O10 Si6 C60C 112.0(6) . . ?
O5 Si6 C60B 100.2(6) . . ?
O6A Si6 C60B 117.9(6) . . ?
O10 Si6 C60B 111.2(6) . . ?
Si6 O6A Si7A 146.6(3) . . ?
N5B N6B C7B 107.5(6) . . ?
O7 Si7A O6A 109.0(2) . . ?
O7 Si7A O11 109.0(3) . . ?
O6A Si7A O11 110.1(2) . . ?
O7 Si7A C66B 109.2(3) . . ?
O6A Si7A C66B 118.7(3) . . ?
O11 Si7A C66B 100.3(3) . . ?
O7 Si7A C66C 111.6(4) . . ?
O6A Si7A C66C 98.8(4) . . ?
O11 Si7A C66C 117.8(4) . . ?
Si7A O7 Si8 155.1(3) . . ?
C8B C7B N6B 109.2(7) . . ?
C8B C7B C9B 127.7(7) . . ?
N6B C7B C9B 123.0(6) . . ?
O8A Si8 O7 109.5(2) . . ?
O8A Si8 O12 108.6(2) . . ?
O7 Si8 O12 108.8(2) . . ?
O8A Si8 C72B 108.1(4) . . ?
O7 Si8 C72B 109.3(4) . . ?
O12 Si8 C72B 112.5(4) . . ?
O8A Si8 C72C 110.9(3) . . ?
O7 Si8 C72C 110.7(3) . . ?
O12 Si8 C72C 108.2(4) . . ?
Si8 O8A Si5A 148.4(2) . . ?
N4B C8B C7B 105.5(6) . . ?
Si5A O9 Si1A 144.6(3) . . ?
O10B C9B C7B 105.3(5) . . ?
Si2 O10 Si6 144.8(3) . . ?
C11B O10B C9B 118.2(5) . . ?
Si3 O11 Si7A 144.8(3) . . ?
O10B C11B C12B 115.4(6) . . ?
O10B C11B C16B 125.3(6) . . ?
C12B C11B C16B 119.2(7) . . ?
Si4 O12 Si8 143.7(2) . . ?
C13B C12B C11B 120.8(6) . . ?
C12B C13B C14B 120.5(6) . . ?
C15B C14B C13B 117.2(6) . . ?
C15B C14B C17B 119.8(5) . . ?
C13B C14B C17B 122.9(6) . . ?
C16B C15B C14B 122.2(6) . . ?
C15B C16B C11B 119.9(6) . . ?
C14B C17B C18B 106.6(5) . . ?
C14B C17B C30B 108.9(5) . . ?
C18B C17B C30B 110.8(5) . . ?
C14B C17B C24B 111.9(5) . . ?
C18B C17B C24B 111.7(5) . . ?
C30B C17B C24B 106.9(5) . . ?
C19B C18B C23B 116.3(6) . . ?
C19B C18B C17B 124.1(6) . . ?
C23B C18B C17B 119.5(5) . . ?
C18B C19B C20B 121.1(6) . . ?
C21B C20B C19B 121.9(6) . . ?
C20B C21B C22B 118.3(6) . . ?
C23B C22B C21B 119.7(6) . . ?
C22B C23B C18B 122.6(6) . . ?
C29B C24B C25B 118.4(6) . . ?
C29B C24B C17B 122.7(7) . . ?
C25B C24B C17B 118.9(6) . . ?
C26B C25B C24B 118.8(7) . . ?
C27B C26B C25B 123.3(8) . . ?
C26B C27B C28B 118.3(7) . . ?
C27B C28B C29B 118.9(7) . . ?
C24B C29B C28B 122.2(7) . . ?
C31B C30B C35B 115.9(6) . . ?
C31B C30B C17B 123.1(6) . . ?
C35B C30B C17B 120.4(6) . . ?
C30B C31B C32B 122.7(7) . . ?
C33B C32B C31B 119.8(7) . . ?
C34B C33B C32B 119.6(7) . . ?
C33B C34B C35B 120.2(7) . . ?
C34B C35B C30B 121.7(7) . . ?
C41B C36B C37B 116.7(6) . . ?
C41B C36B Si2 121.8(5) . . ?
C37B C36B Si2 121.4(5) . . ?
C36B C37B C38B 120.4(8) . . ?
C39B C38B C37B 120.1(7) . . ?
C38B C39B C40B 121.2(7) . . ?
C39B C40B C41B 118.0(7) . . ?
C36B C41B C40B 123.5(7) . . ?
C47B C42B C43B 116.2(11) . . ?
C47B C42B Si3 121.6(10) . . ?
C43B C42B Si3 122.0(8) . . ?
C44B C43B C42B 122.5(11) . . ?
C45B C44B C43B 118.6(13) . . ?
C46B C45B C44B 121.1(14) . . ?
C45B C46B C47B 121.7(12) . . ?
C42B C47B C46B 119.7(13) . . ?
C43C C42C C47C 120.0 . . ?
C43C C42C Si3 110(2) . . ?
C47C C42C Si3 130(2) . . ?
C42C C43C C44C 120.0 . . ?
C45C C44C C43C 120.0 . . ?
C46C C45C C44C 120.0 . . ?
C45C C46C C47C 120.0 . . ?
C46C C47C C42C 120.0 . . ?
C49B C48B C53B 116.0(7) . . ?
C49B C48B Si4 122.4(5) . . ?
C53B C48B Si4 121.3(6) . . ?
C48B C49B C50B 122.3(7) . . ?
C51B C50B C49B 118.7(9) . . ?
C52B C51B C50B 119.9(9) . . ?
C53B C52B C51B 120.2(8) . . ?
C52B C53B C48B 122.8(8) . . ?
C55B C54B C59B 116.5(6) . . ?
C55B C54B Si5A 123.5(5) . . ?
C59B C54B Si5A 120.1(5) . . ?
C54B C55B C56B 122.0(6) . . ?
C57B C56B C55B 120.2(7) . . ?
C56B C57B C58B 120.1(7) . . ?
C57B C58B C59B 120.0(7) . . ?
C58B C59B C54B 121.1(6) . . ?
C65B C60B C61B 122.1(19) . . ?
C65B C60B Si6 116.9(16) . . ?
C61B C60B Si6 121.0(15) . . ?
C62B C61B C60B 118(2) . . ?
C61B C62B C63B 120(2) . . ?
C64B C63B C62B 123(2) . . ?
C63B C64B C65B 117.5(19) . . ?
C60B C65B C64B 119.4(18) . . ?
C65C C60C C61C 114.4(16) . . ?
C65C C60C Si6 128.2(13) . . ?
C61C C60C Si6 117.1(14) . . ?
C60C C61C C62C 124.4(19) . . ?
C63C C62C C61C 117(2) . . ?
C64C C63C C62C 121(2) . . ?
C63C C64C C65C 117.9(18) . . ?
C60C C65C C64C 124.9(16) . . ?
C67B C66B C71B 120.0 . . ?
C67B C66B Si7A 125.0(5) . . ?
C71B C66B Si7A 114.9(5) . . ?
C66B C67B C68B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C70B C69B C68B 120.0 . . ?
C69B C70B C71B 120.0 . . ?
C70B C71B C66B 120.0 . . ?
C67C C66C C71C 120.0 . . ?
C67C C66C Si7A 124.4(7) . . ?
C71C C66C Si7A 114.7(7) . . ?
C66C C67C C68C 120.0 . . ?
C69C C68C C67C 120.0 . . ?
C68C C69C C70C 120.0 . . ?
C69C C70C C71C 120.0 . . ?
C70C C71C C66C 120.0 . . ?
C73B C72B C77B 120.0 . . ?
C73B C72B Si8 118.4(7) . . ?
C77B C72B Si8 121.5(7) . . ?
C74B C73B C72B 120.0 . . ?
C75B C74B C73B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C76B C77B C72B 120.0 . . ?
C73C C72C C77C 120.0 . . ?
C73C C72C Si8 119.0(5) . . ?
C77C C72C Si8 120.7(5) . . ?
C74C C73C C72C 120.0 . . ?
C73C C74C C75C 120.0 . . ?
C74C C75C C76C 120.0 . . ?
C77C C76C C75C 120.0 . . ?
C76C C77C C72C 120.0 . . ?
N35A C1A C2A 123.1(6) . . ?
N35A C1A C34A 118.3(6) . . ?
C2A C1A C34A 118.6(7) . . ?
C3A C2A C1A 118.2(7) . . ?
C4A C3A C2A 119.8(7) . . ?
C3A C4A C5A 119.1(7) . . ?
N35A C5A C4A 122.2(7) . . ?
N35A C5A C6A 117.9(6) . . ?
C4A C5A C6A 119.9(7) . . ?
N36A C6A C7A 121.7(7) . . ?
N36A C6A C5A 118.2(7) . . ?
C7A C6A C5A 120.1(7) . . ?
C8A C7A C6A 118.3(7) . . ?
C7A C8A C9A 120.0(8) . . ?
C8A C9A C10A 118.5(8) . . ?
N36A C10A C9A 121.5(7) . . ?
N36A C10A C11A 118.6(8) . . ?
C9A C10A C11A 119.9(8) . . ?
C12A C11A C10A 114.9(8) . . ?
C11A C12A C13A 111.8(8) . . ?
C14A C13A C12A 114.8(7) . . ?
C19A C14A C15A 117.1(9) . . ?
C19A C14A C13A 123.6(9) . . ?
C15A C14A C13A 119.2(10) . . ?
C14A C15A C16A 122.7(9) . . ?
C15A C16A C17A 117.5(8) . . ?
O20A C17A C18A 117.0(9) . . ?
O20A C17A C16A 122.4(7) . . ?
C18A C17A C16A 120.6(8) . . ?
C17A C18A C19A 118.6(8) . . ?
C14A C19A C18A 123.4(8) . . ?
C17A O20A C21A 116.7(6) . . ?
O20A C21A C22A 108.5(7) . . ?
C21A C22A C23A 111.5(7) . . ?
C24A C23A C22A 113.9(5) . . ?
O25A C24A C23A 107.6(6) . . ?
C26A O25A C24A 117.6(6) . . ?
C27A C26A O25A 125.2(7) . . ?
C27A C26A C31A 119.6(6) . . ?
O25A C26A C31A 115.1(7) . . ?
C26A C27A C28A 119.0(6) . . ?
C29A C28A C27A 122.3(6) . . ?
C28A C29A C30A 117.2(6) . . ?
C28A C29A C32A 120.9(6) . . ?
C30A C29A C32A 121.8(6) . . ?
C31A C30A C29A 121.5(7) . . ?
C26A C31A C30A 120.2(7) . . ?
C29A C32A C33A 112.8(5) . . ?
C32A C33A C34A 110.2(5) . . ?
C1A C34A C33A 115.8(5) . . ?
C1A N35A C5A 117.5(6) . . ?
C10A N36A C6A 120.0(7) . . ?
C85 O81 C82 109.2(11) . . ?
C83 C82 O81 102.0(10) . . ?
C82 C83 C84 104.4(8) . . ?
C85 C84 C83 110.9(6) . . ?
C84 C85 O81 101.8(10) . . ?
C82A O81A C85A 108.4(12) . . ?
C83A C82A O81A 101.5(10) . . ?
C82A C83A C84A 104.5(9) . . ?
C83A C84A C85A 102.1(13) . . ?
C84A C85A O81A 101.3(10) . . ?
C95 O91 C92 106.2(17) . . ?
O91 C92 C93 115.6(17) . . ?
C94 C93 C92 97.4(16) . . ?
C95 C94 C93 106.8(16) . . ?
O91 C95 C94 107.5(16) . . ?
C95A O91A C92A 127(2) . . ?
O91A C92A C93A 103.3(16) . . ?
C92A C93A C94A 93.7(16) . . ?
C95A C94A C93A 118.0(17) . . ?
O91A C95A C94A 87.0(17) . . ?
C102 O101 C105 105.4(14) . . ?
C103 C102 O101 109.0(17) . . ?
C104 C103 C102 108(2) . . ?
C103 C104 C105 108.6(17) . . ?
C104 C105 O101 108.0(15) . . ?
C112 O111 C115 115(2) . . ?
C112 O111 C114 84.9(17) . . ?
C115 O111 C114 46.5(11) . . ?
C113 C112 O111 91(2) . . ?
C112 C113 C114 110(3) . . ?
C115 C114 C113 109(3) . . ?
C115 C114 O111 47.9(13) . . ?
C113 C114 O111 73(2) . . ?
C114 C115 O111 86(2) . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.061



#===== end

####################################################################### 
# 
# 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_10aB(2249744)
_database_code_depnum_ccdc_archive 'CCDC 2249744'
loop_
_audit_author_name
_audit_author_address
'Agata Bialonska'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-05-04 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C59 H91 N3 O13 Si8, C32 H34 N2 O2, C4 H8 O2
;
_chemical_formula_sum            'C95 H133 N5 O17 Si8'
_chemical_formula_weight         1841.78

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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                   14.151(2)
_cell_length_b                   15.072(2)
_cell_length_c                   46.449(3)
_cell_angle_alpha                89.53(2)
_cell_angle_beta                 84.35(2)
_cell_angle_gamma                87.50(2)
_cell_volume                     9849(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    54556
_cell_measurement_theta_min      2.8450
_cell_measurement_theta_max      73.6600

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             3944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    1.560
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.86406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.42a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.847
_oxdiff_exptl_absorpt_empirical_full_max 1.257
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            154132
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         74.360
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             38144
_reflns_number_gt                32093
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PyMOL Version 2.0 (Schrodinger, LLC)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0743P)²+11.1132P] 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_number_reflns         38144
_refine_ls_number_parameters     2865
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1522
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.062
_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
C1A C -0.37239(19) 0.18124(19) 0.19387(6) 0.0276(6) Uani 0.8654(9) 1 d . . P A
1
C2A C -0.4599(2) 0.2012(2) 0.18328(7) 0.0313(6) Uani 0.8654(9) 1 d . . P A 1
H2A H -0.499904 0.249016 0.191191 0.038 Uiso 0.8654(9) 1 calc R U P A 1
C3A C -0.4874(2) 0.1507(2) 0.16119(7) 0.0335(7) Uani 0.8654(9) 1 d . . P A 1
H3A H -0.546779 0.162979 0.153767 0.040 Uiso 0.8654(9) 1 calc R U P A 1
C4A C -0.4276(2) 0.08209(19) 0.15002(7) 0.0299(6) Uani 0.8654(9) 1 d . . P A 1
H4AA H -0.444585 0.047529 0.134465 0.036 Uiso 0.8654(9) 1 calc R U P A 1
C5A C -0.3412(2) 0.0639(3) 0.16188(8) 0.0246(7) Uani 0.8654(9) 1 d . . P A 1
C6A C -0.27729(19) -0.01126(19) 0.15065(6) 0.0231(5) Uani 0.8654(9) 1 d . . P A
1
C7A C -0.3163(2) -0.08760(19) 0.14074(6) 0.0286(6) Uani 0.8654(9) 1 d . . P A 1
H7A H -0.383245 -0.092582 0.141786 0.034 Uiso 0.8654(9) 1 calc R U P A 1
C8A C -0.2558(2) -0.15549(19) 0.12944(7) 0.0336(7) Uani 0.8654(9) 1 d . . P A 1
H8A H -0.280246 -0.208250 0.122602 0.040 Uiso 0.8654(9) 1 calc R U P A 1
C9A C -0.1585(2) -0.14532(18) 0.12822(6) 0.0294(6) Uani 0.8654(9) 1 d . . P A 1
H9A H -0.115350 -0.190453 0.120031 0.035 Uiso 0.8654(9) 1 calc R U P A 1
C10A C -0.1247(2) -0.06816(18) 0.13915(6) 0.0226(5) Uani 0.8654(9) 1 d . . P A
1
C11A C -0.0193(3) -0.05559(18) 0.13756(6) 0.0227(6) Uani 0.8654(9) 1 d . . P A
1
H11A H 0.013785 -0.112863 0.141655 0.027 Uiso 0.8654(9) 1 calc R U P A 1
H11B H -0.006155 -0.012587 0.152507 0.027 Uiso 0.8654(9) 1 calc R U P A 1
C12A C 0.0194(2) -0.02167(18) 0.10771(6) 0.0254(6) Uani 0.8654(9) 1 d . . P A 1
H12A H -0.010226 0.037873 0.104512 0.030 Uiso 0.8654(9) 1 calc R U P A 1
H12B H 0.000073 -0.061796 0.092781 0.030 Uiso 0.8654(9) 1 calc R U P A 1
C13A C 0.12777(19) -0.01534(18) 0.10365(6) 0.0256(6) Uani 0.8654(9) 1 d . . P A
1
H13A H 0.157471 -0.073744 0.108278 0.031 Uiso 0.8654(9) 1 calc R U P A 1
H13B H 0.147403 -0.002103 0.083076 0.031 Uiso 0.8654(9) 1 calc R U P A 1
C14A C 0.16475(17) 0.05446(17) 0.12213(6) 0.0219(5) Uani 0.8654(9) 1 d . . P A
1
C15A C 0.1980(2) 0.0331(2) 0.14859(7) 0.0236(6) Uani 0.8654(9) 1 d . . P A 1
H15A H 0.198454 -0.027038 0.154839 0.028 Uiso 0.8654(9) 1 calc R U P A 1
C16A C 0.2306(2) 0.0970(3) 0.16629(8) 0.0240(7) Uani 0.8654(9) 1 d . . P A 1
H16A H 0.253016 0.080715 0.184298 0.029 Uiso 0.8654(9) 1 calc R U P A 1
C17A C 0.22982(18) 0.18494(18) 0.15713(6) 0.0236(5) Uani 0.8654(9) 1 d . . P A
1
C18A C 0.19678(18) 0.20852(17) 0.13069(6) 0.0233(5) Uani 0.8654(9) 1 d . . P A
1
H18A H 0.196141 0.268736 0.124479 0.028 Uiso 0.8654(9) 1 calc R U P A 1
C19A C 0.16485(18) 0.14346(17) 0.11354(6) 0.0222(5) Uani 0.8654(9) 1 d . . P A
1
H19A H 0.142533 0.159814 0.095522 0.027 Uiso 0.8654(9) 1 calc R U P A 1
O20A O 0.26139(14) 0.25373(13) 0.17238(4) 0.0303(4) Uani 0.8654(9) 1 d . . P A
1
C21A C 0.2738(2) 0.2371(2) 0.20228(6) 0.0293(6) Uani 0.8654(9) 1 d . . P A 1
H21A H 0.328388 0.194665 0.204034 0.035 Uiso 0.8654(9) 1 calc R U P A 1
H21B H 0.216073 0.211761 0.212305 0.035 Uiso 0.8654(9) 1 calc R U P A 1
C22A C 0.2919(2) 0.3255(2) 0.21535(7) 0.0340(7) Uani 0.8654(9) 1 d . . P A 1
H22A H 0.351288 0.348149 0.205455 0.041 Uiso 0.8654(9) 1 calc R U P A 1
H22B H 0.301925 0.316132 0.235974 0.041 Uiso 0.8654(9) 1 calc R U P A 1
C23A C 0.2119(2) 0.3959(2) 0.21335(7) 0.0345(7) Uani 0.8654(9) 1 d . . P A 1
H23A H 0.230701 0.452183 0.221500 0.041 Uiso 0.8654(9) 1 calc R U P A 1
H23B H 0.202767 0.406554 0.192723 0.041 Uiso 0.8654(9) 1 calc R U P A 1
C24A C 0.1188(2) 0.3697(2) 0.22917(7) 0.0342(7) Uani 0.8654(9) 1 d . . P A 1
H24A H 0.100640 0.311679 0.222118 0.041 Uiso 0.8654(9) 1 calc R U P A 1
H24B H 0.124681 0.364716 0.250187 0.041 Uiso 0.8654(9) 1 calc R U P A 1
O25A O 0.04855(18) 0.43762(15) 0.22367(5) 0.0368(5) Uani 0.8654(9) 1 d . . P A
1
C26A C -0.0443(2) 0.4187(2) 0.23133(6) 0.0323(7) Uani 0.8654(9) 1 d . . P A 1
C27A C -0.1117(3) 0.4775(2) 0.22092(7) 0.0364(8) Uani 0.8654(9) 1 d . . P A 1
H27A H -0.091923 0.527713 0.209771 0.044 Uiso 0.8654(9) 1 calc R U P A 1
C28A C -0.2066(4) 0.4630(3) 0.22676(9) 0.0394(10) Uani 0.8654(9) 1 d . . P A 1
H28A H -0.251879 0.503591 0.219516 0.047 Uiso 0.8654(9) 1 calc R U P A 1
C29A C -0.2389(2) 0.3891(2) 0.24328(6) 0.0324(7) Uani 0.8654(9) 1 d . . P A 1
C30A C -0.1698(3) 0.3327(2) 0.25362(7) 0.0315(6) Uani 0.8654(9) 1 d . . P A 1
H30A H -0.189174 0.282742 0.264951 0.038 Uiso 0.8654(9) 1 calc R U P A 1
C31A C -0.0731(3) 0.3464(2) 0.24804(7) 0.0298(7) Uani 0.8654(9) 1 d . . P A 1
H31A H -0.027584 0.306794 0.255583 0.036 Uiso 0.8654(9) 1 calc R U P A 1
C32A C -0.3436(2) 0.3723(2) 0.24867(7) 0.0409(8) Uani 0.8654(9) 1 d . . P A 1
H32A H -0.379006 0.429908 0.252178 0.049 Uiso 0.8654(9) 1 calc R U P A 1
H32B H -0.354232 0.336031 0.266466 0.049 Uiso 0.8654(9) 1 calc R U P A 1
C33A C -0.3846(2) 0.3249(2) 0.22390(7) 0.0377(7) Uani 0.8654(9) 1 d . . P A 1
H33A H -0.453598 0.318522 0.228890 0.045 Uiso 0.8654(9) 1 calc R U P A 1
H33B H -0.376192 0.361740 0.206158 0.045 Uiso 0.8654(9) 1 calc R U P A 1
C34A C -0.3367(2) 0.2332(2) 0.21788(7) 0.0348(7) Uani 0.8654(9) 1 d . . P A 1
H34A H -0.267708 0.240537 0.213161 0.042 Uiso 0.8654(9) 1 calc R U P A 1
H34B H -0.344728 0.197486 0.235873 0.042 Uiso 0.8654(9) 1 calc R U P A 1
N35A N -0.31446(15) 0.11318(15) 0.18343(5) 0.0242(5) Uani 0.8654(9) 1 d . . P A
1
N36A N -0.18257(15) -0.00142(14) 0.15014(5) 0.0212(4) Uani 0.8654(9) 1 d . . P
A 1
C1B C 0.72076(18) 0.68562(18) 0.19313(6) 0.0237(5) Uani 0.8654(9) 1 d . . P A 1
C2B C 0.8138(2) 0.70400(19) 0.18298(7) 0.0292(6) Uani 0.8654(9) 1 d . . P A 1
H2B H 0.844968 0.751047 0.191047 0.035 Uiso 0.8654(9) 1 calc R U P A 1
C3B C 0.8600(2) 0.65242(19) 0.16091(7) 0.0309(6) Uani 0.8654(9) 1 d . . P A 1
H3B H 0.923359 0.663733 0.153559 0.037 Uiso 0.8654(9) 1 calc R U P A 1
C4B C 0.81276(19) 0.58454(19) 0.14977(6) 0.0281(6) Uani 0.8654(9) 1 d . . P A 1
H4B H 0.842905 0.549453 0.134321 0.034 Uiso 0.8654(9) 1 calc R U P A 1
C5B C 0.7205(2) 0.5676(3) 0.16127(8) 0.0228(8) Uani 0.8654(9) 1 d . . P A 1
C6B C 0.6703(2) 0.4913(2) 0.15091(6) 0.0233(6) Uani 0.8654(9) 1 d . . P A 1
C7B C 0.7227(2) 0.41393(18) 0.14265(6) 0.0292(6) Uani 0.8654(9) 1 d . . P A 1
H7B H 0.789178 0.409292 0.144118 0.035 Uiso 0.8654(9) 1 calc R U P A 1
C8B C 0.6763(2) 0.34399(19) 0.13230(7) 0.0330(7) Uani 0.8654(9) 1 d . . P A 1
H8B H 0.710197 0.290065 0.126705 0.040 Uiso 0.8654(9) 1 calc R U P A 1
C9B C 0.5793(2) 0.35399(19) 0.13022(6) 0.0308(6) Uani 0.8654(9) 1 d . . P A 1
H9BA H 0.545702 0.307480 0.122754 0.037 Uiso 0.8654(9) 1 calc R U P A 1
C10B C 0.5319(3) 0.43323(18) 0.13925(6) 0.0229(6) Uani 0.8654(9) 1 d . . P A 1
C11B C 0.4265(3) 0.44610(18) 0.13695(6) 0.0236(6) Uani 0.8654(9) 1 d . . P A 1
H11M H 0.398638 0.488446 0.151957 0.028 Uiso 0.8654(9) 1 calc R U P A 1
H11N H 0.395867 0.388713 0.140531 0.028 Uiso 0.8654(9) 1 calc R U P A 1
C12B C 0.40617(19) 0.48160(17) 0.10694(6) 0.0247(5) Uani 0.8654(9) 1 d . . P A
1
H12M H 0.433895 0.540560 0.104010 0.030 Uiso 0.8654(9) 1 calc R U P A 1
H12N H 0.438413 0.441235 0.092003 0.030 Uiso 0.8654(9) 1 calc R U P A 1
C13B C 0.30008(19) 0.49041(18) 0.10256(6) 0.0256(6) Uani 0.8654(9) 1 d . . P A
1
H13M H 0.293415 0.505349 0.082045 0.031 Uiso 0.8654(9) 1 calc R U P A 1
H13N H 0.271357 0.432375 0.106690 0.031 Uiso 0.8654(9) 1 calc R U P A 1
C14B C 0.24583(18) 0.56025(17) 0.12150(5) 0.0210(5) Uani 0.8654(9) 1 d . . P A
1
C15B C 0.1927(2) 0.5376(2) 0.14688(7) 0.0247(6) Uani 0.8654(9) 1 d . . P A 1
H15B H 0.188839 0.476626 0.151957 0.030 Uiso 0.8654(9) 1 calc R U P A 1
C16B C 0.1446(2) 0.6007(3) 0.16530(7) 0.0265(7) Uani 0.8654(9) 1 d . . P A 1
H16B H 0.108885 0.583202 0.182659 0.032 Uiso 0.8654(9) 1 calc R U P A 1
C17B C 0.15004(19) 0.68969(19) 0.15768(6) 0.0263(6) Uani 0.8654(9) 1 d . . P A
1
C18B C 0.20284(19) 0.71480(18) 0.13211(6) 0.0256(6) Uani 0.8654(9) 1 d . . P A
1
H18B H 0.206487 0.775761 0.126937 0.031 Uiso 0.8654(9) 1 calc R U P A 1
C19B C 0.24974(19) 0.65027(18) 0.11439(6) 0.0232(5) Uani 0.8654(9) 1 d . . P A
1
H19B H 0.285383 0.667577 0.097000 0.028 Uiso 0.8654(9) 1 calc R U P A 1
O20B O 0.10458(15) 0.75809(14) 0.17371(4) 0.0359(5) Uani 0.8654(9) 1 d . . P A
1
C21B C 0.0729(2) 0.7390(2) 0.20344(6) 0.0324(6) Uani 0.8654(9) 1 d . . P A 1
H21M H 0.125409 0.710549 0.213253 0.039 Uiso 0.8654(9) 1 calc R U P A 1
H21N H 0.019650 0.698281 0.204525 0.039 Uiso 0.8654(9) 1 calc R U P A 1
C22B C 0.0407(2) 0.8267(2) 0.21779(7) 0.0375(7) Uani 0.8654(9) 1 d . . P A 1
H22M H 0.021607 0.815458 0.238534 0.045 Uiso 0.8654(9) 1 calc R U P A 1
H22N H -0.016352 0.850368 0.209041 0.045 Uiso 0.8654(9) 1 calc R U P A 1
C23B C 0.1146(2) 0.8974(2) 0.21543(7) 0.0362(7) Uani 0.8654(9) 1 d . . P A 1
H23M H 0.132934 0.909953 0.194724 0.043 Uiso 0.8654(9) 1 calc R U P A 1
H23N H 0.085939 0.952825 0.224414 0.043 Uiso 0.8654(9) 1 calc R U P A 1
C24B C 0.2031(2) 0.8704(2) 0.22984(7) 0.0327(6) Uani 0.8654(9) 1 d . . P A 1
H24M H 0.186916 0.863415 0.250941 0.039 Uiso 0.8654(9) 1 calc R U P A 1
H24N H 0.230248 0.812878 0.221995 0.039 Uiso 0.8654(9) 1 calc R U P A 1
O25B O 0.27132(17) 0.93844(16) 0.22428(5) 0.0327(5) Uani 0.8654(9) 1 d . . P A
1
C26B C 0.3603(2) 0.9196(2) 0.23285(6) 0.0296(6) Uani 0.8654(9) 1 d . . P A 1
C27B C 0.4303(4) 0.9782(2) 0.22324(8) 0.0333(8) Uani 0.8654(9) 1 d . . P A 1
H27B H 0.414899 1.028327 0.211778 0.040 Uiso 0.8654(9) 1 calc R U P A 1
C28B C 0.5214(3) 0.9634(2) 0.23037(8) 0.0360(8) Uani 0.8654(9) 1 d . . P A 1
H28B H 0.568222 1.004302 0.223883 0.043 Uiso 0.8654(9) 1 calc R U P A 1
C29B C 0.5478(2) 0.88964(19) 0.24697(6) 0.0301(6) Uani 0.8654(9) 1 d . . P A 1
C30B C 0.4761(2) 0.83399(19) 0.25675(6) 0.0294(6) Uani 0.8654(9) 1 d . . P A 1
H30B H 0.490898 0.784855 0.268686 0.035 Uiso 0.8654(9) 1 calc R U P A 1
C31B C 0.3834(4) 0.8473(2) 0.24977(7) 0.0289(7) Uani 0.8654(9) 1 d . . P A 1
H31B H 0.336154 0.807105 0.256535 0.035 Uiso 0.8654(9) 1 calc R U P A 1
C32B C 0.6499(2) 0.8685(2) 0.25218(7) 0.0361(7) Uani 0.8654(9) 1 d . . P A 1
H32M H 0.651442 0.829115 0.269293 0.043 Uiso 0.8654(9) 1 calc R U P A 1
H32N H 0.680037 0.924257 0.256572 0.043 Uiso 0.8654(9) 1 calc R U P A 1
C33B C 0.7080(2) 0.8232(2) 0.22614(7) 0.0322(6) Uani 0.8654(9) 1 d . . P A 1
H33M H 0.711696 0.864871 0.209518 0.039 Uiso 0.8654(9) 1 calc R U P A 1
H33N H 0.773485 0.809508 0.231097 0.039 Uiso 0.8654(9) 1 calc R U P A 1
C34B C 0.6648(2) 0.73788(19) 0.21734(6) 0.0290(6) Uani 0.8654(9) 1 d . . P A 1
H34M H 0.656636 0.698858 0.234572 0.035 Uiso 0.8654(9) 1 calc R U P A 1
H34N H 0.600775 0.753015 0.211408 0.035 Uiso 0.8654(9) 1 calc R U P A 1
N35B N 0.67454(15) 0.61852(14) 0.18268(5) 0.0214(4) Uani 0.8654(9) 1 d . . P A
1
N36B N 0.57571(15) 0.50174(14) 0.14941(5) 0.0213(4) Uani 0.8654(9) 1 d . . P A
1
C1D C 0.37473(16) 0.40051(14) 0.30763(5) 0.0206(4) Uani 1 1 d . . . . .
H1G H 0.403538 0.341621 0.307225 0.025 Uiso 0.1346(9) 1 d R U P A 2
H1H H 0.307108 0.394931 0.310375 0.025 Uiso 0.1346(9) 1 d R U P A 2
H1E H 0.426209 0.360961 0.300165 0.025 Uiso 0.8654(9) 1 d R U P A 1
H1F H 0.322108 0.364861 0.314135 0.025 Uiso 0.8654(9) 1 d R U P A 1
C2D C 0.3460(2) 0.46062(17) 0.28289(6) 0.0237(5) Uani 0.8654(9) 1 d . . P A 1
H2E H 0.340843 0.423511 0.265673 0.028 Uiso 0.8654(9) 1 calc R U P A 1
H2F H 0.282452 0.488659 0.288611 0.028 Uiso 0.8654(9) 1 calc R U P A 1
C3D C 0.4149(2) 0.53282(19) 0.27471(6) 0.0240(6) Uani 0.8654(9) 1 d . . P A 1
H3E H 0.412465 0.576205 0.290678 0.029 Uiso 0.8654(9) 1 calc R U P A 1
H3F H 0.480374 0.506275 0.271760 0.029 Uiso 0.8654(9) 1 calc R U P A 1
N4D N 0.3917(3) 0.5788(3) 0.24815(7) 0.0228(8) Uani 0.8654(9) 1 d . . P A 1
N5D N 0.30441(15) 0.61673(15) 0.24703(5) 0.0240(5) Uani 0.8654(9) 1 d . . P A 1
N6D N 0.30261(15) 0.65203(15) 0.22113(5) 0.0233(5) Uani 0.8654(9) 1 d . . P A 1
C7D C 0.38945(18) 0.63706(16) 0.20602(5) 0.0184(5) Uani 0.8654(9) 1 d . . P A 1
C8D C 0.44668(18) 0.59018(17) 0.22337(5) 0.0209(5) Uani 0.8654(9) 1 d . . P A 1
H8D H 0.510994 0.570235 0.218835 0.025 Uiso 0.8654(9) 1 calc R U P A 1
C9D C 0.4131(2) 0.66793(16) 0.17590(5) 0.0194(5) Uani 0.8654(9) 1 d . . P A 1
H9E H 0.477037 0.644244 0.168377 0.023 Uiso 0.8654(9) 1 calc R U P A 1
H9F H 0.366299 0.646816 0.163290 0.023 Uiso 0.8654(9) 1 calc R U P A 1
O10D O 0.41089(15) 0.76371(11) 0.17610(4) 0.0206(4) Uani 0.8654(9) 1 d . . P A
1
C11D C 0.4269(2) 0.80321(17) 0.14966(6) 0.0167(5) Uani 0.8654(9) 1 d . . P A 1
C12D C 0.4637(5) 0.7600(5) 0.12476(19) 0.0203(12) Uani 0.8654(9) 1 d . U P A 1
H12D H 0.480858 0.698455 0.125465 0.024 Uiso 0.8654(9) 1 calc R U P A 1
C13D C 0.4759(3) 0.8054(4) 0.09866(14) 0.0193(9) Uani 0.8654(9) 1 d . U P A 1
H13D H 0.501745 0.774190 0.081819 0.023 Uiso 0.8654(9) 1 calc R U P A 1
C14D C 0.4513(3) 0.8959(2) 0.09643(7) 0.0157(7) Uani 0.8654(9) 1 d . . P A 1
C15D C 0.41782(16) 0.93901(15) 0.12213(5) 0.0151(4) Uani 0.8654(9) 1 d . . P A
1
H15D H 0.402742 1.001020 0.121690 0.018 Uiso 0.8654(9) 1 calc R U P A 1
C16D C 0.40590(17) 0.89402(15) 0.14833(5) 0.0176(5) Uani 0.8654(9) 1 d . . P A
1
H16D H 0.383247 0.925450 0.165448 0.021 Uiso 0.8654(9) 1 calc R U P A 1
C17D C 0.4569(3) 0.94009(19) 0.06597(6) 0.0144(6) Uani 0.8654(9) 1 d . . P A 1
C18D C 0.4719(5) 1.0434(3) 0.06644(15) 0.0146(9) Uani 0.8654(9) 1 d . U P A 1
C19D C 0.54988(17) 1.08020(15) 0.05174(5) 0.0166(5) Uani 0.8654(9) 1 d . . P A
1
H19D H 0.597092 1.042921 0.041365 0.020 Uiso 0.8654(9) 1 calc R U P A 1
C20D C 0.56027(18) 1.17175(16) 0.05191(6) 0.0208(5) Uani 0.8654(9) 1 d . . P A
1
H20D H 0.613689 1.196159 0.041179 0.025 Uiso 0.8654(9) 1 calc R U P A 1
C21D C 0.4948(3) 1.22717(19) 0.06729(7) 0.0223(7) Uani 0.8654(9) 1 d . . P A 1
H21D H 0.503810 1.289133 0.068196 0.027 Uiso 0.8654(9) 1 calc R U P A 1
C22D C 0.41394(18) 1.18979(16) 0.08168(5) 0.0204(5) Uani 0.8654(9) 1 d . . P A
1
H22D H 0.367119 1.227007 0.092250 0.025 Uiso 0.8654(9) 1 calc R U P A 1
C23D C 0.40171(17) 1.09886(16) 0.08062(5) 0.0177(5) Uani 0.8654(9) 1 d . . P A
1
H23D H 0.345256 1.074682 0.089601 0.021 Uiso 0.8654(9) 1 calc R U P A 1
C24D C 0.54102(17) 0.89377(15) 0.04742(5) 0.0139(4) Uani 0.8654(9) 1 d . . P A
1
C25D C 0.6313(2) 0.8917(2) 0.05760(6) 0.0177(5) Uani 0.8654(9) 1 d . . P A 1
H25D H 0.638829 0.917664 0.075755 0.021 Uiso 0.8654(9) 1 calc R U P A 1
C26D C 0.7093(2) 0.85231(19) 0.04160(7) 0.0221(6) Uani 0.8654(9) 1 d . . P A 1
H26D H 0.770073 0.852694 0.048670 0.026 Uiso 0.8654(9) 1 calc R U P A 1
C27D C 0.69977(18) 0.81219(17) 0.01524(6) 0.0239(5) Uani 0.8654(9) 1 d . . P A
1
H27D H 0.753362 0.784664 0.004379 0.029 Uiso 0.8654(9) 1 calc R U P A 1
C28D C 0.61119(18) 0.81293(16) 0.00509(5) 0.0210(5) Uani 0.8654(9) 1 d . . P A
1
H28D H 0.603784 0.785440 -0.012831 0.025 Uiso 0.8654(9) 1 calc R U P A 1
C29D C 0.53224(17) 0.85388(15) 0.02101(5) 0.0170(5) Uani 0.8654(9) 1 d . . P A
1
H29D H 0.471895 0.854395 0.013662 0.020 Uiso 0.8654(9) 1 calc R U P A 1
C30D C 0.3631(2) 0.92465(17) 0.05235(5) 0.0142(5) Uani 0.8654(9) 1 d . . P A 1
C31D C 0.33775(17) 0.97842(16) 0.02949(5) 0.0187(5) Uani 0.8654(9) 1 d . . P A
1
H31D H 0.376041 1.026550 0.023313 0.022 Uiso 0.8654(9) 1 calc R U P A 1
C32D C 0.25751(18) 0.96276(17) 0.01562(6) 0.0213(5) Uani 0.8654(9) 1 d . . P A
1
H32D H 0.241402 1.000206 0.000131 0.026 Uiso 0.8654(9) 1 calc R U P A 1
C33D C 0.20076(18) 0.89267(17) 0.02429(6) 0.0235(5) Uani 0.8654(9) 1 d . . P A
1
H33D H 0.145839 0.881944 0.014834 0.028 Uiso 0.8654(9) 1 calc R U P A 1
C34D C 0.2250(3) 0.83885(19) 0.04675(7) 0.0225(6) Uani 0.8654(9) 1 d . . P A 1
H34D H 0.186584 0.790615 0.052742 0.027 Uiso 0.8654(9) 1 calc R U P A 1
C35D C 0.30532(19) 0.8545(2) 0.06079(5) 0.0172(5) Uani 0.8654(9) 1 d . . P A 1
H35D H 0.320906 0.816857 0.076298 0.021 Uiso 0.8654(9) 1 calc R U P A 1
C2F C 0.4015(16) 0.4442(13) 0.2774(4) 0.030(4) Uiso 0.1346(9) 1 d . . P A 2
H2O H 0.471513 0.441436 0.273196 0.036 Uiso 0.1346(9) 1 calc R U P A 2
H2P H 0.374630 0.409716 0.262340 0.036 Uiso 0.1346(9) 1 calc R U P A 2
C3F C 0.3651(18) 0.5406(13) 0.2759(4) 0.030(5) Uiso 0.1346(9) 1 d . . P A 2
H3O H 0.295342 0.542557 0.275217 0.036 Uiso 0.1346(9) 1 calc R U P A 2
H3P H 0.378688 0.571980 0.293559 0.036 Uiso 0.1346(9) 1 calc R U P A 2
N4F N 0.4083(12) 0.5855(18) 0.2510(4) 0.019(7) Uiso 0.1346(9) 1 d D . P A 2
N5F N 0.4993(10) 0.6163(10) 0.2515(3) 0.035(4) Uiso 0.1346(9) 1 d D . P A 2
N6F N 0.5295(9) 0.6466(10) 0.2243(3) 0.038(4) Uiso 0.1346(9) 1 d D . P A 2
C7F C 0.4569(13) 0.6363(14) 0.2069(3) 0.047(5) Uiso 0.1346(9) 1 d D . P A 2
C8F C 0.3870(12) 0.5899(14) 0.2226(4) 0.045(5) Uiso 0.1346(9) 1 d D . P A 2
H8F H 0.333698 0.565380 0.215220 0.054 Uiso 0.1346(9) 1 calc R U P A 2
C9F C 0.467(2) 0.6627(16) 0.1765(5) 0.043(6) Uiso 0.1346(9) 1 d . . P A 2
H9O H 0.413854 0.640773 0.166426 0.052 Uiso 0.1346(9) 1 calc R U P A 2
H9P H 0.527618 0.638937 0.166673 0.052 Uiso 0.1346(9) 1 calc R U P A 2
O10F O 0.4638(12) 0.7604(10) 0.1768(3) 0.036(4) Uiso 0.1346(9) 1 d . . P A 2
C11F C 0.4651(17) 0.7974(15) 0.1489(5) 0.024(6) Uiso 0.1346(9) 1 d . . P A 2
C12F C 0.453(4) 0.750(4) 0.1234(13) 0.015(4) Uiso 0.1346(9) 1 d . U P A 2
H12F H 0.442824 0.688407 0.123477 0.018 Uiso 0.1346(9) 1 calc R U P A 2
C13F C 0.457(3) 0.801(3) 0.0980(11) 0.015(3) Uiso 0.1346(9) 1 d . U P A 2
H13F H 0.444752 0.773210 0.080621 0.018 Uiso 0.1346(9) 1 calc R U P A 2
C14F C 0.4788(16) 0.8941(17) 0.0968(6) 0.012(6) Uiso 0.1346(9) 1 d . . P A 2
C15F C 0.4998(14) 0.9327(13) 0.1223(4) 0.033(4) Uiso 0.1346(9) 1 d . . P A 2
H15F H 0.518851 0.992432 0.121800 0.040 Uiso 0.1346(9) 1 calc R U P A 2
C16F C 0.4943(15) 0.8882(14) 0.1480(5) 0.036(4) Uiso 0.1346(9) 1 d . . P A 2
H16F H 0.509399 0.916311 0.165135 0.044 Uiso 0.1346(9) 1 calc R U P A 2
C17F C 0.4891(19) 0.9326(19) 0.0646(6) 0.030(8) Uiso 0.1346(9) 1 d . . P A 2
C18F C 0.472(3) 1.027(2) 0.0667(10) 0.007(4) Uiso 0.1346(9) 1 d . U P A 2
C19F C 0.4038(16) 1.0824(15) 0.0519(5) 0.043(5) Uiso 0.1346(9) 1 d . . P A 2
H19F H 0.361265 1.050662 0.041688 0.051 Uiso 0.1346(9) 1 calc R U P A 2
C20F C 0.3919(18) 1.1737(16) 0.0505(5) 0.050(6) Uiso 0.1346(9) 1 d . . P A 2
H20F H 0.344372 1.202532 0.040256 0.060 Uiso 0.1346(9) 1 calc R U P A 2
C21F C 0.4594(16) 1.2234(15) 0.0664(5) 0.019(6) Uiso 0.1346(9) 1 d . . P A 2
H21F H 0.452317 1.286396 0.066794 0.023 Uiso 0.1346(9) 1 calc R U P A 2
C22F C 0.5247(16) 1.1870(15) 0.0791(5) 0.037(5) Uiso 0.1346(9) 1 d . . P A 2
H22F H 0.568867 1.221482 0.087776 0.045 Uiso 0.1346(9) 1 calc R U P A 2
C23F C 0.5311(16) 1.0953(15) 0.0803(5) 0.043(5) Uiso 0.1346(9) 1 d . . P A 2
H23F H 0.579531 1.070860 0.091151 0.052 Uiso 0.1346(9) 1 calc R U P A 2
C24F C 0.5959(17) 0.9191(14) 0.0519(4) 0.023(4) Uiso 0.1346(9) 1 d . . P A 2
C25F C 0.6347(16) 0.9731(15) 0.0297(5) 0.040(5) Uiso 0.1346(9) 1 d . . P A 2
H25F H 0.597329 1.022742 0.023917 0.048 Uiso 0.1346(9) 1 calc R U P A 2
C26F C 0.7236(16) 0.9585(15) 0.0159(5) 0.041(5) Uiso 0.1346(9) 1 d . . P A 2
H26F H 0.745004 0.995131 0.000053 0.049 Uiso 0.1346(9) 1 calc R U P A 2
C27F C 0.7814(18) 0.8920(16) 0.0248(5) 0.047(5) Uiso 0.1346(9) 1 d . . P A 2
H27F H 0.845697 0.883818 0.016918 0.057 Uiso 0.1346(9) 1 calc R U P A 2
C28F C 0.7410(16) 0.8371(15) 0.0458(5) 0.023(5) Uiso 0.1346(9) 1 d . . P A 2
H28F H 0.776267 0.784877 0.050639 0.027 Uiso 0.1346(9) 1 calc R U P A 2
C29F C 0.6542(15) 0.8529(16) 0.0601(4) 0.027(5) Uiso 0.1346(9) 1 d . . P A 2
H29F H 0.633927 0.816589 0.076141 0.032 Uiso 0.1346(9) 1 calc R U P A 2
C30F C 0.415(2) 0.8943(17) 0.0484(5) 0.047(5) Uiso 0.1346(9) 1 d . . P A 2
C31F C 0.4490(17) 0.8513(15) 0.0209(5) 0.042(5) Uiso 0.1346(9) 1 d . . P A 2
H31F H 0.514142 0.851712 0.013636 0.051 Uiso 0.1346(9) 1 calc R U P A 2
C32F C 0.3819(18) 0.8090(17) 0.0054(6) 0.053(6) Uiso 0.1346(9) 1 d . . P A 2
H32F H 0.400733 0.780450 -0.012511 0.064 Uiso 0.1346(9) 1 calc R U P A 2
C33F C 0.290(2) 0.8107(18) 0.0170(6) 0.059(7) Uiso 0.1346(9) 1 d . . P A 2
H33F H 0.244030 0.785444 0.006514 0.071 Uiso 0.1346(9) 1 calc R U P A 2
C34F C 0.262(2) 0.8476(19) 0.0435(7) 0.044(8) Uiso 0.1346(9) 1 d . . P A 2
H34F H 0.199058 0.842847 0.052046 0.053 Uiso 0.1346(9) 1 calc R U P A 2
C35F C 0.3279(17) 0.8921(17) 0.0578(4) 0.017(4) Uiso 0.1346(9) 1 d . . P A 2
H35F H 0.306533 0.922171 0.075291 0.020 Uiso 0.1346(9) 1 calc R U P A 2
C1G C 0.026(2) -0.0673(16) 0.1392(5) 0.038(6) Uiso 0.1346(9) 1 d . . P A 2
C2G C 0.0791(18) -0.1470(17) 0.1297(5) 0.052(6) Uiso 0.1346(9) 1 d . . P A 2
H2IG H 0.047221 -0.193938 0.121775 0.062 Uiso 0.1346(9) 1 calc R U P A 2
C3G C 0.176(2) -0.1565(19) 0.1318(6) 0.058(6) Uiso 0.1346(9) 1 d . . P A 2
H3G H 0.209949 -0.210249 0.126107 0.070 Uiso 0.1346(9) 1 calc R U P A 2
C4G C 0.2229(19) -0.0854(17) 0.1425(6) 0.052(6) Uiso 0.1346(9) 1 d . . P A 2
H4G H 0.289207 -0.090664 0.144331 0.063 Uiso 0.1346(9) 1 calc R U P A 2
C5G C 0.1710(18) -0.0066(18) 0.1506(5) 0.041(6) Uiso 0.1346(9) 1 d . . P A 2
C6G C 0.2161(15) 0.0691(17) 0.1600(5) 0.013(5) Uiso 0.1346(9) 1 d . . P A 2
C7G C 0.3152(19) 0.0838(18) 0.1496(6) 0.056(6) Uiso 0.1346(9) 1 d . . P A 2
H7G H 0.346944 0.047129 0.134800 0.067 Uiso 0.1346(9) 1 calc R U P A 2
C8G C 0.362(2) 0.1507(18) 0.1611(6) 0.056(6) Uiso 0.1346(9) 1 d . . P A 2
H8G H 0.426795 0.159681 0.154406 0.067 Uiso 0.1346(9) 1 calc R U P A 2
C9G C 0.3163(18) 0.2051(17) 0.1825(5) 0.050(6) Uiso 0.1346(9) 1 d . . P A 2
H9G H 0.348031 0.253149 0.189740 0.060 Uiso 0.1346(9) 1 calc R U P A 2
C10G C 0.2168(17) 0.1876(16) 0.1939(5) 0.048(5) Uiso 0.1346(9) 1 d . . P A 2
C11G C 0.1642(17) 0.2354(15) 0.2181(5) 0.045(5) Uiso 0.1346(9) 1 d . . P A 2
H11I H 0.159735 0.195936 0.235295 0.054 Uiso 0.1346(9) 1 calc R U P A 2
H11J H 0.098778 0.249666 0.213180 0.054 Uiso 0.1346(9) 1 calc R U P A 2
C12G C 0.2107(17) 0.3245(15) 0.2262(5) 0.046(5) Uiso 0.1346(9) 1 d . . P A 2
H12I H 0.276401 0.311595 0.231098 0.055 Uiso 0.1346(9) 1 calc R U P A 2
H12J H 0.213064 0.365980 0.209544 0.055 Uiso 0.1346(9) 1 calc R U P A 2
C13G C 0.1489(18) 0.3679(17) 0.2529(6) 0.052(6) Uiso 0.1346(9) 1 d . . P A 2
H13I H 0.148533 0.326380 0.269557 0.062 Uiso 0.1346(9) 1 calc R U P A 2
H13J H 0.178627 0.422773 0.258392 0.062 Uiso 0.1346(9) 1 calc R U P A 2
C14G C 0.0471(15) 0.3905(14) 0.2469(5) 0.038(5) Uiso 0.1346(9) 1 d . . P A 2
C15G C -0.022(2) 0.3335(17) 0.2567(6) 0.047(5) Uiso 0.1346(9) 1 d . . P A 2
H15G H -0.005770 0.284139 0.268376 0.057 Uiso 0.1346(9) 1 calc R U P A 2
C16G C -0.117(2) 0.3468(13) 0.2498(4) 0.016(4) Uiso 0.1346(9) 1 d . . P A 2
H16G H -0.164690 0.307034 0.256695 0.019 Uiso 0.1346(9) 1 calc R U P A 2
C17G C -0.1388(16) 0.4202(15) 0.2326(5) 0.042(5) Uiso 0.1346(9) 1 d . . P A 2
C18G C -0.068(2) 0.472(3) 0.2250(8) 0.057(9) Uiso 0.1346(9) 1 d . . P A 2
H18G H -0.086312 0.522510 0.214148 0.069 Uiso 0.1346(9) 1 calc R U P A 2
C19G C 0.018(3) 0.470(2) 0.2289(8) 0.065(9) Uiso 0.1346(9) 1 d . . P A 2
H19G H 0.060874 0.513715 0.221409 0.078 Uiso 0.1346(9) 1 calc R U P A 2
O20G O -0.2294(17) 0.4389(15) 0.2257(6) 0.040(7) Uiso 0.1346(9) 1 d . . P A 2
C21G C -0.2961(17) 0.3718(16) 0.2302(5) 0.047(5) Uiso 0.1346(9) 1 d . . P A 2
H21I H -0.313439 0.363416 0.251153 0.056 Uiso 0.1346(9) 1 calc R U P A 2
H21J H -0.267852 0.314936 0.222106 0.056 Uiso 0.1346(9) 1 calc R U P A 2
C22G C -0.3860(16) 0.3989(15) 0.2151(5) 0.043(5) Uiso 0.1346(9) 1 d . . P A 2
H22I H -0.415997 0.453783 0.224164 0.052 Uiso 0.1346(9) 1 calc R U P A 2
H22J H -0.367197 0.412110 0.194475 0.052 Uiso 0.1346(9) 1 calc R U P A 2
C23G C -0.4591(17) 0.3257(15) 0.2172(5) 0.045(5) Uiso 0.1346(9) 1 d . . P A 2
H23I H -0.478828 0.313991 0.237874 0.054 Uiso 0.1346(9) 1 calc R U P A 2
H23J H -0.516088 0.347738 0.208137 0.054 Uiso 0.1346(9) 1 calc R U P A 2
C24G C -0.4243(18) 0.2423(16) 0.2035(5) 0.049(6) Uiso 0.1346(9) 1 d . . P A 2
H24I H -0.370412 0.216882 0.213349 0.059 Uiso 0.1346(9) 1 calc R U P A 2
H24J H -0.475493 0.199258 0.205211 0.059 Uiso 0.1346(9) 1 calc R U P A 2
O25G O -0.3942(12) 0.2572(11) 0.1737(4) 0.051(4) Uiso 0.1346(9) 1 d . . P A 2
C26G C -0.3500(17) 0.1906(16) 0.1577(5) 0.046(5) Uiso 0.1346(9) 1 d . . P A 2
C27G C -0.2970(16) 0.2139(15) 0.1326(5) 0.042(5) Uiso 0.1346(9) 1 d . . P A 2
H27G H -0.294034 0.274765 0.127268 0.050 Uiso 0.1346(9) 1 calc R U P A 2
C28G C -0.2468(15) 0.1490(14) 0.1148(5) 0.039(5) Uiso 0.1346(9) 1 d . . P A 2
H28G H -0.207379 0.166724 0.098155 0.047 Uiso 0.1346(9) 1 calc R U P A 2
C29G C -0.2549(17) 0.0577(16) 0.1214(5) 0.046(5) Uiso 0.1346(9) 1 d . . P A 2
C30G C -0.3040(17) 0.0346(18) 0.1477(5) 0.035(5) Uiso 0.1346(9) 1 d . . P A 2
H30G H -0.302942 -0.025872 0.153714 0.042 Uiso 0.1346(9) 1 calc R U P A 2
C31G C -0.352(2) 0.0947(18) 0.1646(7) 0.036(8) Uiso 0.1346(9) 1 d . . P A 2
H31G H -0.388332 0.075805 0.181574 0.044 Uiso 0.1346(9) 1 calc R U P A 2
C32G C -0.2019(17) -0.0083(16) 0.1028(5) 0.047(5) Uiso 0.1346(9) 1 d . . P A 2
H32I H -0.209013 0.007387 0.082367 0.056 Uiso 0.1346(9) 1 calc R U P A 2
H32J H -0.229777 -0.066764 0.106703 0.056 Uiso 0.1346(9) 1 calc R U P A 2
C33G C -0.0947(17) -0.0164(16) 0.1070(5) 0.049(5) Uiso 0.1346(9) 1 d . . P A 2
H33I H -0.068375 0.043430 0.105301 0.058 Uiso 0.1346(9) 1 calc R U P A 2
H33J H -0.061730 -0.053479 0.091311 0.058 Uiso 0.1346(9) 1 calc R U P A 2
C34G C -0.073(2) -0.0590(11) 0.1376(4) 0.017(4) Uiso 0.1346(9) 1 d . . P A 2
H34I H -0.102522 -0.020604 0.153534 0.021 Uiso 0.1346(9) 1 calc R U P A 2
H34J H -0.100570 -0.118117 0.139878 0.021 Uiso 0.1346(9) 1 calc R U P A 2
N35G N 0.0762(13) 0.0044(12) 0.1490(4) 0.041(4) Uiso 0.1346(9) 1 d . . P A 2
N36G N 0.1759(15) 0.1176(14) 0.1829(5) 0.051(5) Uiso 0.1346(9) 1 d . . P A 2
C1H C 0.3804(18) 0.4318(14) 0.1392(5) 0.032(5) Uiso 0.1346(9) 1 d . . P A 2
C2H C 0.3450(19) 0.3564(17) 0.1284(6) 0.053(6) Uiso 0.1346(9) 1 d . . P A 2
H2H H 0.388560 0.311743 0.120127 0.063 Uiso 0.1346(9) 1 calc R U P A 2
C3H C 0.244(2) 0.3423(19) 0.1292(6) 0.058(6) Uiso 0.1346(9) 1 d . . P A 2
H3H H 0.220030 0.288843 0.122656 0.070 Uiso 0.1346(9) 1 calc R U P A 2
C4H C 0.183(2) 0.4129(18) 0.1402(6) 0.058(6) Uiso 0.1346(9) 1 d . . P A 2
H4H H 0.116547 0.407237 0.141341 0.069 Uiso 0.1346(9) 1 calc R U P A 2
C5H C 0.2200(17) 0.4922(18) 0.1497(5) 0.041(5) Uiso 0.1346(9) 1 d . . P A 2
C6H C 0.1632(18) 0.5696(17) 0.1598(6) 0.022(5) Uiso 0.1346(9) 1 d . . P A 2
C7H C 0.0737(18) 0.5797(17) 0.1495(6) 0.053(6) Uiso 0.1346(9) 1 d . . P A 2
H7H H 0.054934 0.540091 0.135556 0.063 Uiso 0.1346(9) 1 calc R U P A 2
C8H C 0.0107(19) 0.6520(17) 0.1607(6) 0.054(6) Uiso 0.1346(9) 1 d . . P A 2
H8H H -0.047470 0.665009 0.152610 0.065 Uiso 0.1346(9) 1 calc R U P A 2
C9H C 0.0349(19) 0.6996(18) 0.1822(6) 0.056(6) Uiso 0.1346(9) 1 d . . P A 2
H9H H -0.005919 0.746944 0.190024 0.067 Uiso 0.1346(9) 1 calc R U P A 2
C10H C 0.1290(18) 0.6778(16) 0.1943(5) 0.048(5) Uiso 0.1346(9) 1 d . . P A 2
C11H C 0.165(2) 0.7321(18) 0.2185(6) 0.057(6) Uiso 0.1346(9) 1 d . . P A 2
H11K H 0.234622 0.738079 0.213979 0.068 Uiso 0.1346(9) 1 calc R U P A 2
H11L H 0.155620 0.698261 0.236795 0.068 Uiso 0.1346(9) 1 calc R U P A 2
C12H C 0.118(2) 0.8267(18) 0.2233(6) 0.055(6) Uiso 0.1346(9) 1 d . . P A 2
H12K H 0.048078 0.821839 0.227039 0.066 Uiso 0.1346(9) 1 calc R U P A 2
H12L H 0.130651 0.862581 0.205523 0.066 Uiso 0.1346(9) 1 calc R U P A 2
C13H C 0.156(2) 0.875(2) 0.2497(7) 0.064(7) Uiso 0.1346(9) 1 d . . P A 2
H13K H 0.120285 0.932775 0.253242 0.077 Uiso 0.1346(9) 1 calc R U P A 2
H13L H 0.145935 0.838401 0.267328 0.077 Uiso 0.1346(9) 1 calc R U P A 2
C14H C 0.261(2) 0.8916(18) 0.2433(6) 0.055(6) Uiso 0.1346(9) 1 d . . P A 2
C15H C 0.3377(19) 0.8352(16) 0.2530(5) 0.037(6) Uiso 0.1346(9) 1 d . . P A 2
H15H H 0.319754 0.783896 0.263886 0.044 Uiso 0.1346(9) 1 calc R U P A 2
C16H C 0.427(2) 0.8477(16) 0.2485(5) 0.027(6) Uiso 0.1346(9) 1 d . . P A 2
H16H H 0.471485 0.808988 0.256869 0.032 Uiso 0.1346(9) 1 calc R U P A 2
C17H C 0.4582(17) 0.9208(17) 0.2308(5) 0.044(5) Uiso 0.1346(9) 1 d . . P A 2
C18H C 0.395(3) 0.972(3) 0.2235(10) 0.063(14) Uiso 0.1346(9) 1 d . . P A 2
H18H H 0.421055 1.024028 0.214457 0.075 Uiso 0.1346(9) 1 calc R U P A 2
C19H C 0.297(2) 0.975(2) 0.2250(7) 0.058(9) Uiso 0.1346(9) 1 d . . P A 2
H19H H 0.258624 1.019331 0.216521 0.070 Uiso 0.1346(9) 1 calc R U P A 2
O20H O 0.5460(15) 0.9396(13) 0.2247(4) 0.044(6) Uiso 0.1346(9) 1 d . . P A 2
C21H C 0.6175(18) 0.8722(17) 0.2294(6) 0.053(6) Uiso 0.1346(9) 1 d . . P A 2
H21K H 0.599246 0.814353 0.222207 0.063 Uiso 0.1346(9) 1 calc R U P A 2
H21L H 0.624102 0.866085 0.250394 0.063 Uiso 0.1346(9) 1 calc R U P A 2
C22H C 0.7122(17) 0.8987(16) 0.2133(5) 0.048(5) Uiso 0.1346(9) 1 d . . P A 2
H22K H 0.731790 0.954389 0.221690 0.057 Uiso 0.1346(9) 1 calc R U P A 2
H22L H 0.702835 0.910460 0.192756 0.057 Uiso 0.1346(9) 1 calc R U P A 2
C23H C 0.7937(17) 0.8256(15) 0.2149(5) 0.045(5) Uiso 0.1346(9) 1 d . . P A 2
H23K H 0.852883 0.848142 0.204832 0.054 Uiso 0.1346(9) 1 calc R U P A 2
H23L H 0.804574 0.816173 0.235454 0.054 Uiso 0.1346(9) 1 calc R U P A 2
C24H C 0.7759(16) 0.7370(15) 0.2020(5) 0.041(5) Uiso 0.1346(9) 1 d . . P A 2
H24K H 0.830949 0.695035 0.203478 0.050 Uiso 0.1346(9) 1 calc R U P A 2
H24L H 0.718739 0.711208 0.212242 0.050 Uiso 0.1346(9) 1 calc R U P A 2
O25H O 0.7617(12) 0.7541(11) 0.1719(4) 0.054(4) Uiso 0.1346(9) 1 d . . P A 2
C26H C 0.7309(16) 0.6875(14) 0.1575(5) 0.040(5) Uiso 0.1346(9) 1 d . . P A 2
C27H C 0.723(2) 0.5947(16) 0.1660(6) 0.022(7) Uiso 0.1346(9) 1 d . . P A 2
H27H H 0.738888 0.578900 0.184794 0.026 Uiso 0.1346(9) 1 calc R U P A 2
C28H C 0.6930(16) 0.5272(18) 0.1493(5) 0.027(5) Uiso 0.1346(9) 1 d . . P A 2
H28H H 0.690811 0.467286 0.155783 0.032 Uiso 0.1346(9) 1 calc R U P A 2
C29H C 0.6668(17) 0.5541(16) 0.1222(5) 0.047(5) Uiso 0.1346(9) 1 d . . P A 2
C30H C 0.6643(15) 0.6472(14) 0.1145(5) 0.037(4) Uiso 0.1346(9) 1 d . . P A 2
H30H H 0.638937 0.664888 0.097070 0.044 Uiso 0.1346(9) 1 calc R U P A 2
C31H C 0.6961(15) 0.7087(15) 0.1308(5) 0.040(5) Uiso 0.1346(9) 1 d . . P A 2
H31H H 0.695385 0.768615 0.124326 0.047 Uiso 0.1346(9) 1 calc R U P A 2
C32H C 0.6276(17) 0.4835(16) 0.1037(5) 0.047(5) Uiso 0.1346(9) 1 d . . P A 2
H32K H 0.647045 0.496430 0.083091 0.056 Uiso 0.1346(9) 1 calc R U P A 2
H32L H 0.657101 0.425014 0.108315 0.056 Uiso 0.1346(9) 1 calc R U P A 2
C33H C 0.5220(16) 0.4770(15) 0.1076(5) 0.043(5) Uiso 0.1346(9) 1 d . . P A 2
H33K H 0.502432 0.436545 0.092779 0.051 Uiso 0.1346(9) 1 calc R U P A 2
H33L H 0.491675 0.536363 0.104568 0.051 Uiso 0.1346(9) 1 calc R U P A 2
C34H C 0.487(2) 0.4424(12) 0.1379(4) 0.016(4) Uiso 0.1346(9) 1 d . . P A 2
H34K H 0.519839 0.384517 0.141628 0.019 Uiso 0.1346(9) 1 calc R U P A 2
H34L H 0.501733 0.484880 0.152866 0.019 Uiso 0.1346(9) 1 calc R U P A 2
N35H N 0.3158(13) 0.4981(12) 0.1501(4) 0.042(4) Uiso 0.1346(9) 1 d . . P A 2
N36H N 0.1872(15) 0.6120(13) 0.1834(4) 0.049(5) Uiso 0.1346(9) 1 d . . P A 2
Si1B Si 0.41160(4) 0.45922(3) 0.33914(2) 0.01378(11) Uani 1 1 d . . . . .
Si2B Si 0.30271(4) 0.62121(3) 0.37018(2) 0.01371(11) Uani 1 1 d . . . . .
Si3B Si 0.34118(4) 0.53875(4) 0.42938(2) 0.01401(11) Uani 1 1 d . . . . .
Si4B Si 0.44793(4) 0.37622(3) 0.39851(2) 0.01364(11) Uani 1 1 d . . . . .
Si5B Si 0.60323(4) 0.55713(4) 0.33684(2) 0.01466(12) Uani 1 1 d . . . . .
Si6B Si 0.49448(4) 0.71958(3) 0.36795(2) 0.01444(12) Uani 1 1 d . . . . .
Si7B Si 0.53375(4) 0.63752(4) 0.42713(2) 0.01408(11) Uani 1 1 d . . . . .
Si8B Si 0.64063(4) 0.47477(3) 0.39639(2) 0.01382(11) Uani 1 1 d . . . . .
O1B O 0.33926(10) 0.54407(9) 0.34691(3) 0.0176(3) Uani 1 1 d . . . . .
O2B O 0.28777(10) 0.57719(9) 0.40222(3) 0.0172(3) Uani 1 1 d . . . . .
O3B O 0.38303(10) 0.43860(9) 0.42171(3) 0.0180(3) Uani 1 1 d . . . . .
O4B O 0.41112(11) 0.39298(9) 0.36678(3) 0.0188(3) Uani 1 1 d . . . . .
O5B O 0.55711(11) 0.65535(10) 0.34491(3) 0.0204(3) Uani 1 1 d . . . . .
O6B O 0.53337(10) 0.70395(9) 0.39943(3) 0.0184(3) Uani 1 1 d . . . . .
O7B O 0.60747(10) 0.55335(9) 0.41939(3) 0.0181(3) Uani 1 1 d . . . . .
O8B O 0.65498(10) 0.51762(9) 0.36411(3) 0.0177(3) Uani 1 1 d . . . . .
O9B O 0.51808(10) 0.49295(10) 0.33093(3) 0.0182(3) Uani 1 1 d . . . . .
O10B O 0.38404(10) 0.69358(9) 0.37009(3) 0.0193(3) Uani 1 1 d . . . . .
O11B O 0.42817(10) 0.60143(10) 0.43428(3) 0.0188(3) Uani 1 1 d . . . . .
O12B O 0.55769(10) 0.40369(9) 0.39726(3) 0.0186(3) Uani 1 1 d . . . . .
C36D C 0.18820(14) 0.67191(14) 0.36117(5) 0.0183(4) Uani 1 1 d . . . . .
H36C H 0.138495 0.628611 0.366179 0.022 Uiso 1 1 calc R U . . .
H36D H 0.172837 0.724178 0.373811 0.022 Uiso 1 1 calc R U . . .
C37D C 0.18108(16) 0.70206(16) 0.32964(5) 0.0253(5) Uani 1 1 d . . . . .
H37B H 0.203102 0.651209 0.316617 0.030 Uiso 1 1 calc R U . . .
C38D C 0.07856(19) 0.72764(19) 0.32476(6) 0.0376(6) Uani 1 1 d . . . . .
H38D H 0.038392 0.677456 0.329924 0.056 Uiso 1 1 calc R U . . .
H38E H 0.056419 0.778821 0.336855 0.056 Uiso 1 1 calc R U . . .
H38F H 0.074891 0.743097 0.304351 0.056 Uiso 1 1 calc R U . . .
C39D C 0.2436(2) 0.7794(3) 0.32168(8) 0.0662(12) Uani 1 1 d . . . . .
H39D H 0.309497 0.762697 0.324853 0.099 Uiso 1 1 calc R U . . .
H39E H 0.240126 0.794949 0.301272 0.099 Uiso 1 1 calc R U . . .
H39F H 0.221654 0.830673 0.333777 0.099 Uiso 1 1 calc R U . . .
C40D C 0.26000(15) 0.53554(15) 0.46291(5) 0.0209(4) Uani 1 1 d . . . . .
H40C H 0.294236 0.505258 0.478046 0.025 Uiso 1 1 calc R U . . .
H40D H 0.244584 0.597376 0.469367 0.025 Uiso 1 1 calc R U . . .
C41D C 0.16609(17) 0.48910(17) 0.46094(5) 0.0286(5) Uani 1 1 d . . . . .
H41B H 0.178879 0.437101 0.447679 0.034 Uiso 1 1 calc R U . . .
C42D C 0.09296(18) 0.5518(2) 0.44863(6) 0.0388(6) Uani 1 1 d . . . . .
H42D H 0.118628 0.573257 0.429590 0.058 Uiso 1 1 calc R U . . .
H42E H 0.034861 0.520234 0.446683 0.058 Uiso 1 1 calc R U . . .
H42F H 0.078292 0.602399 0.461674 0.058 Uiso 1 1 calc R U . . .
C43D C 0.1269(2) 0.4554(2) 0.49056(7) 0.0456(7) Uani 1 1 d . . . . .
H43D H 0.174342 0.415014 0.498358 0.068 Uiso 1 1 calc R U . . .
H43E H 0.112283 0.505760 0.503680 0.068 Uiso 1 1 calc R U . . .
H43F H 0.068852 0.423595 0.488689 0.068 Uiso 1 1 calc R U . . .
C44D C 0.44133(14) 0.25898(13) 0.40975(4) 0.0162(4) Uani 1 1 d . . . . .
H44C H 0.483770 0.223052 0.395699 0.019 Uiso 1 1 calc R U . . .
H44D H 0.467337 0.252794 0.428719 0.019 Uiso 1 1 calc R U . . .
C45D C 0.34288(15) 0.21806(14) 0.41247(5) 0.0199(4) Uani 1 1 d . . . . .
H45B H 0.296195 0.261115 0.422977 0.024 Uiso 1 1 calc R U . . .
C46D C 0.34558(18) 0.13231(15) 0.43011(5) 0.0278(5) Uani 1 1 d . . . . .
H46D H 0.367192 0.144435 0.449033 0.042 Uiso 1 1 calc R U . . .
H46E H 0.281774 0.108866 0.432782 0.042 Uiso 1 1 calc R U . . .
H46F H 0.389488 0.088527 0.419828 0.042 Uiso 1 1 calc R U . . .
C47D C 0.30933(19) 0.20019(17) 0.38292(6) 0.0324(6) Uani 1 1 d . . . . .
H47D H 0.307828 0.255606 0.371762 0.049 Uiso 1 1 calc R U . . .
H47E H 0.353155 0.156566 0.372535 0.049 Uiso 1 1 calc R U . . .
H47F H 0.245440 0.176905 0.385489 0.049 Uiso 1 1 calc R U . . .
C48D C 0.68625(15) 0.56652(15) 0.30384(5) 0.0212(4) Uani 1 1 d . . . . .
H48C H 0.699611 0.506418 0.295580 0.025 Uiso 1 1 calc R U . . .
H48D H 0.654175 0.602702 0.289485 0.025 Uiso 1 1 calc R U . . .
C49D C 0.78212(17) 0.60798(16) 0.30793(5) 0.0268(5) Uani 1 1 d . . . . .
H49B H 0.770754 0.653141 0.323688 0.032 Uiso 1 1 calc R U . . .
C50D C 0.85291(18) 0.5373(2) 0.31720(7) 0.0408(7) Uani 1 1 d . . . . .
H50D H 0.825804 0.507713 0.334787 0.061 Uiso 1 1 calc R U . . .
H50E H 0.866908 0.493466 0.301728 0.061 Uiso 1 1 calc R U . . .
H50F H 0.911677 0.565094 0.321064 0.061 Uiso 1 1 calc R U . . .
C51D C 0.8233(2) 0.65438(19) 0.28067(6) 0.0397(6) Uani 1 1 d . . . . .
H51D H 0.777217 0.699840 0.274849 0.060 Uiso 1 1 calc R U . . .
H51E H 0.882002 0.682437 0.284456 0.060 Uiso 1 1 calc R U . . .
H51F H 0.837233 0.610809 0.265120 0.060 Uiso 1 1 calc R U . . .
C52D C 0.50073(15) 0.83537(13) 0.35510(5) 0.0185(4) Uani 1 1 d . . . . .
H52C H 0.474429 0.838785 0.336127 0.022 Uiso 1 1 calc R U . . .
H52D H 0.458164 0.872741 0.368695 0.022 Uiso 1 1 calc R U . . .
C53D C 0.59803(16) 0.87710(14) 0.35161(5) 0.0229(5) Uani 1 1 d . . . . .
H53B H 0.645399 0.833067 0.341896 0.027 Uiso 1 1 calc R U . . .
C54D C 0.59381(18) 0.96001(16) 0.33238(6) 0.0299(5) Uani 1 1 d . . . . .
H54D H 0.572938 0.944004 0.313678 0.045 Uiso 1 1 calc R U . . .
H54E H 0.548768 1.004484 0.341821 0.045 Uiso 1 1 calc R U . . .
H54F H 0.657036 0.984558 0.329349 0.045 Uiso 1 1 calc R U . . .
C55D C 0.63045(19) 0.90043(17) 0.38094(6) 0.0339(6) Uani 1 1 d . . . . .
H55D H 0.692715 0.926925 0.378045 0.051 Uiso 1 1 calc R U . . .
H55E H 0.584221 0.942901 0.390894 0.051 Uiso 1 1 calc R U . . .
H55F H 0.635217 0.846410 0.392690 0.051 Uiso 1 1 calc R U . . .
C56D C 0.57120(15) 0.69802(14) 0.45808(5) 0.0196(4) Uani 1 1 d . . . . .
H56C H 0.633948 0.722462 0.452069 0.024 Uiso 1 1 calc R U . . .
H56D H 0.525652 0.749071 0.462284 0.024 Uiso 1 1 calc R U . . .
C57D C 0.5790(2) 0.64574(17) 0.48635(5) 0.0335(6) Uani 1 1 d . . . . .
H57B H 0.628922 0.602987 0.480054 0.040 Uiso 0.414(9) 1 d R U P B 1
H67B H 0.603672 0.582917 0.483474 0.040 Uiso 0.586(9) 1 d R U P B 2
C58D C 0.6270(2) 0.6954(2) 0.50791(6) 0.0443(7) Uani 1 1 d . . . . .
H58D H 0.673520 0.734036 0.497796 0.066 Uiso 1 1 calc R U . . .
H58E H 0.579616 0.731602 0.519958 0.066 Uiso 1 1 calc R U . . .
H58F H 0.659614 0.653268 0.520176 0.066 Uiso 1 1 calc R U . . .
C59D C 0.5077(5) 0.5849(5) 0.49693(14) 0.0325(19) Uiso 0.414(9) 1 d . . P B 1
H59D H 0.482211 0.557039 0.480533 0.049 Uiso 0.414(9) 1 calc R U P B 1
H59E H 0.536229 0.539052 0.508844 0.049 Uiso 0.414(9) 1 calc R U P B 1
H59F H 0.456231 0.617387 0.508626 0.049 Uiso 0.414(9) 1 calc R U P B 1
C69D C 0.4690(4) 0.6534(6) 0.50164(11) 0.067(3) Uani 0.586(9) 1 d . . P B 2
H69D H 0.427382 0.622883 0.489651 0.101 Uiso 0.586(9) 1 calc R U P B 2
H69E H 0.466030 0.625683 0.520857 0.101 Uiso 0.586(9) 1 calc R U P B 2
H69F H 0.448052 0.716069 0.503522 0.101 Uiso 0.586(9) 1 calc R U P B 2
C60D C 0.75431(14) 0.42143(14) 0.40509(4) 0.0171(4) Uani 1 1 d . . . . .
H60C H 0.769159 0.370297 0.391928 0.021 Uiso 1 1 calc R U . . .
H60D H 0.804706 0.464408 0.400627 0.021 Uiso 1 1 calc R U . . .
C61D C 0.76049(16) 0.38795(15) 0.43636(5) 0.0215(4) Uani 1 1 d . . . . .
H61B H 0.732871 0.435378 0.450008 0.026 Uiso 1 1 calc R U . . .
C62D C 0.86359(19) 0.36822(19) 0.44196(6) 0.0373(6) Uani 1 1 d . . . . .
H62D H 0.899837 0.421733 0.438172 0.056 Uiso 1 1 calc R U . . .
H62E H 0.866331 0.349832 0.462154 0.056 Uiso 1 1 calc R U . . .
H62F H 0.890940 0.320418 0.429146 0.056 Uiso 1 1 calc R U . . .
C63D C 0.7049(2) 0.3042(2) 0.44232(7) 0.0488(8) Uani 1 1 d . . . . .
H63D H 0.638444 0.316331 0.438772 0.073 Uiso 1 1 calc R U . . .
H63E H 0.732596 0.256538 0.429512 0.073 Uiso 1 1 calc R U . . .
H63F H 0.707987 0.285953 0.462520 0.073 Uiso 1 1 calc R U . . .
O1 O 0.54885(17) 0.61280(15) 0.05694(5) 0.0433(5) Uani 0.8654(9) 1 d D . P A 1
O2 O 0.5288(3) 0.4851(2) 0.03490(8) 0.0822(10) Uani 0.8654(9) 1 d D . P A 1
C1 C 0.5019(3) 0.5640(2) 0.03942(8) 0.0515(10) Uani 0.8654(9) 1 d D . P A 1
C2 C 0.4215(3) 0.6148(3) 0.02922(9) 0.0579(10) Uani 0.8654(9) 1 d D . P A 1
H1 H 0.419896 0.675534 0.036689 0.087 Uiso 0.8654(9) 1 calc R U P A 1
H2 H 0.428302 0.616373 0.008024 0.087 Uiso 0.8654(9) 1 calc R U P A 1
H3 H 0.362288 0.586631 0.036097 0.087 Uiso 0.8654(9) 1 calc R U P A 1
C3 C 0.6327(3) 0.5693(2) 0.06734(8) 0.0480(9) Uani 0.8654(9) 1 d D . P A 1
H4 H 0.680876 0.555198 0.050917 0.058 Uiso 0.8654(9) 1 calc R U P A 1
H5 H 0.615730 0.513297 0.077443 0.058 Uiso 0.8654(9) 1 calc R U P A 1
C4 C 0.6712(3) 0.6313(2) 0.08762(8) 0.0438(8) Uani 0.8654(9) 1 d D . P A 1
H6 H 0.728048 0.603637 0.094999 0.066 Uiso 0.8654(9) 1 calc R U P A 1
H7 H 0.687979 0.686446 0.077389 0.066 Uiso 0.8654(9) 1 calc R U P A 1
H8 H 0.623088 0.644709 0.103812 0.066 Uiso 0.8654(9) 1 calc R U P A 1
O11 O 0.3995(15) 0.6183(12) 0.0588(5) 0.076(6) Uiso 0.1346(9) 1 d D . P A 2
O21 O 0.4279(16) 0.4809(13) 0.0345(5) 0.078(6) Uiso 0.1346(9) 1 d D . P A 2
C21 C 0.532(3) 0.601(3) 0.0264(11) 0.133(18) Uiso 0.1346(9) 1 d D . P A 2
H9 H 0.536082 0.661309 0.033589 0.199 Uiso 0.1346(9) 1 calc R U P A 2
H10 H 0.588813 0.565225 0.030723 0.199 Uiso 0.1346(9) 1 calc R U P A 2
H11 H 0.528482 0.602337 0.005482 0.199 Uiso 0.1346(9) 1 calc R U P A 2
C11 C 0.4457(19) 0.5601(17) 0.0409(5) 0.13(2) Uiso 0.1346(9) 1 d D . P A 2
C31 C 0.3127(19) 0.574(2) 0.0691(7) 0.080(9) Uiso 0.1346(9) 1 d D . P A 2
H12 H 0.328832 0.516962 0.078755 0.095 Uiso 0.1346(9) 1 calc R U P A 2
H13 H 0.276050 0.560574 0.052659 0.095 Uiso 0.1346(9) 1 calc R U P A 2
C41 C 0.254(3) 0.636(3) 0.0904(9) 0.105(13) Uiso 0.1346(9) 1 d D . P A 2
H14 H 0.195536 0.607449 0.097716 0.158 Uiso 0.1346(9) 1 calc R U P A 2
H15 H 0.291174 0.647991 0.106591 0.158 Uiso 0.1346(9) 1 calc R U P A 2
H16 H 0.238603 0.691429 0.080599 0.158 Uiso 0.1346(9) 1 calc R U P A 2
O3 O -0.1011(2) 1.11110(19) 0.05868(7) 0.0569(4) Uani 0.8654(9) 1 d . U P A 1
O4 O -0.0655(2) 0.98597(19) 0.03444(6) 0.0608(4) Uani 0.8654(9) 1 d . U P A 1
C5 C -0.0407(3) 1.0640(3) 0.03965(10) 0.0588(4) Uani 0.8654(9) 1 d . U P A 1
C6 C 0.0425(3) 1.1089(3) 0.03021(10) 0.0594(5) Uani 0.8654(9) 1 d . U P A 1
H17 H 0.038208 1.168743 0.038426 0.089 Uiso 0.8654(9) 1 calc R U P A 1
H18 H 0.098052 1.076042 0.036601 0.089 Uiso 0.8654(9) 1 calc R U P A 1
H19 H 0.048917 1.112913 0.009040 0.089 Uiso 0.8654(9) 1 calc R U P A 1
C7 C -0.1895(3) 1.0734(3) 0.06938(9) 0.0556(5) Uani 0.8654(9) 1 d . U P A 1
H20 H -0.177168 1.015335 0.078694 0.067 Uiso 0.8654(9) 1 calc R U P A 1
H21 H -0.228444 1.063962 0.053177 0.067 Uiso 0.8654(9) 1 calc R U P A 1
C8 C -0.2397(3) 1.1338(3) 0.09010(9) 0.0534(6) Uani 0.8654(9) 1 d . U P A 1
H22 H -0.300140 1.108827 0.097561 0.080 Uiso 0.8654(9) 1 calc R U P A 1
H23 H -0.200952 1.142469 0.106131 0.080 Uiso 0.8654(9) 1 calc R U P A 1
H24 H -0.252069 1.190945 0.080694 0.080 Uiso 0.8654(9) 1 calc R U P A 1
O31 O 0.0290(12) 0.9924(10) 0.0349(4) 0.0597(5) Uiso 0.1346(9) 1 d D U P A 2
O41 O -0.0625(12) 1.1232(11) 0.0525(4) 0.0582(5) Uiso 0.1346(9) 1 d D U P A 2
C51 C 0.0115(15) 1.0758(12) 0.0416(4) 0.0590(5) Uiso 0.1346(9) 1 d D U P A 2
C61 C 0.1001(13) 1.1060(18) 0.0529(6) 0.0596(7) Uiso 0.1346(9) 1 d D U P A 2
H25 H 0.154859 1.069631 0.044468 0.089 Uiso 0.1346(9) 1 calc R U P A 2
H26 H 0.108903 1.168398 0.047659 0.089 Uiso 0.1346(9) 1 calc R U P A 2
H27 H 0.094594 1.099660 0.074009 0.089 Uiso 0.1346(9) 1 calc R U P A 2
C71 C -0.0495(14) 0.9780(18) 0.0586(5) 0.0597(5) Uiso 0.1346(9) 1 d D U P A 2
H28 H -0.036500 1.010810 0.075740 0.072 Uiso 0.1346 1 d . U P A 2
H29 H -0.045360 0.912530 0.064450 0.072 Uiso 0.1346 1 d . U P A 2
C81 C -0.1553(16) 0.9985(18) 0.0531(6) 0.0582(5) Uiso 0.1346(9) 1 d D U P A 2
H30 H -0.196603 0.985496 0.070694 0.087 Uiso 0.1346(9) 1 calc R U P A 2
H31 H -0.164001 1.061315 0.047992 0.087 Uiso 0.1346(9) 1 calc R U P A 2
H32 H -0.171667 0.961523 0.037231 0.087 Uiso 0.1346(9) 1 calc R U P A 2
C1C C -0.13317(15) -0.09878(14) 0.30762(4) 0.0181(4) Uani 1 1 d . . . . .
H1CC H -0.084365 -0.141807 0.300693 0.022 Uiso 0.1346(9) 1 d R U P A 2
H1CD H -0.189035 -0.130417 0.313843 0.022 Uiso 0.1346(9) 1 d R U P A 2
H1CA H -0.110285 -0.159687 0.307733 0.022 Uiso 0.8654(9) 1 d R U P A 1
H1CB H -0.201355 -0.098187 0.309443 0.022 Uiso 0.8654(9) 1 d R U P A 1
C2C C -0.09853(19) -0.05645(16) 0.27837(5) 0.0180(5) Uani 0.8654(9) 1 d . . P A
1
H2CA H -0.028168 -0.059236 0.276041 0.022 Uiso 0.8654(9) 1 calc R U P A 1
H2CB H -0.120571 -0.091446 0.262566 0.022 Uiso 0.8654(9) 1 calc R U P A 1
C3C C -0.1341(3) 0.04027(18) 0.27558(6) 0.0218(6) Uani 0.8654(9) 1 d . . P A 1
H3CA H -0.203759 0.042512 0.274622 0.026 Uiso 0.8654(9) 1 calc R U P A 1
H3CB H -0.120963 0.073608 0.292923 0.026 Uiso 0.8654(9) 1 calc R U P A 1
N4C N -0.0880(3) 0.0824(2) 0.24967(5) 0.0177(8) Uani 0.8654(9) 1 d . . P A 1
N5C N -0.00012(15) 0.11457(15) 0.25090(5) 0.0227(5) Uani 0.8654(9) 1 d . . P A
1
N6C N 0.02687(15) 0.14631(14) 0.22505(5) 0.0213(4) Uani 0.8654(9) 1 d . . P A 1
C7C C -0.04389(17) 0.13462(15) 0.20753(5) 0.0166(5) Uani 0.8654(9) 1 d . . P A
1
C8C C -0.11676(18) 0.09360(16) 0.22329(5) 0.0172(5) Uani 0.8654(9) 1 d . . P A
1
H8CA H -0.175061 0.076804 0.216846 0.021 Uiso 0.8654(9) 1 calc R U P A 1
C9C C -0.0389(2) 0.16510(15) 0.17692(5) 0.0168(5) Uani 0.8654(9) 1 d . . P A 1
H9CA H 0.018493 0.138365 0.165814 0.020 Uiso 0.8654(9) 1 calc R U P A 1
H9CB H -0.095518 0.146831 0.167905 0.020 Uiso 0.8654(9) 1 calc R U P A 1
O10C O -0.03518(15) 0.26048(11) 0.17668(4) 0.0189(4) Uani 0.8654(9) 1 d . . P A
1
C11C C -0.0308(2) 0.29994(17) 0.14996(6) 0.0156(5) Uani 0.8654(9) 1 d . . P A 1
C12C C -0.0475(3) 0.2556(3) 0.12398(9) 0.0171(10) Uani 0.8654(9) 1 d . . P A 1
H12C H -0.063321 0.194990 0.124467 0.021 Uiso 0.8654(9) 1 calc R U P A 1
C13C C -0.0405(3) 0.3014(3) 0.09850(9) 0.0167(9) Uani 0.8654(9) 1 d . . P A 1
H13C H -0.051022 0.271080 0.081324 0.020 Uiso 0.8654(9) 1 calc R U P A 1
C14C C -0.0182(3) 0.3926(2) 0.09645(8) 0.0157(8) Uani 0.8654(9) 1 d . . P A 1
C15C C -0.00325(16) 0.43409(15) 0.12219(5) 0.0158(5) Uani 0.8654(9) 1 d . . P A
1
H15C H 0.011667 0.494963 0.121769 0.019 Uiso 0.8654(9) 1 calc R U P A 1
C16C C -0.00953(17) 0.38885(15) 0.14854(5) 0.0165(5) Uani 0.8654(9) 1 d . . P A
1
H16C H 0.000872 0.419254 0.165705 0.020 Uiso 0.8654(9) 1 calc R U P A 1
C17C C -0.0069(3) 0.4370(2) 0.06612(7) 0.0150(7) Uani 0.8654(9) 1 d . . P A 1
C18C C -0.07810(17) 0.39405(15) 0.04765(5) 0.0147(5) Uani 0.8654(9) 1 d . . P A
1
C19C C -0.1738(2) 0.3935(2) 0.05835(6) 0.0191(5) Uani 0.8654(9) 1 d . . P A 1
H19C H -0.194215 0.421076 0.076347 0.023 Uiso 0.8654(9) 1 calc R U P A 1
C20C C -0.2394(3) 0.3532(2) 0.04306(7) 0.0236(7) Uani 0.8654(9) 1 d . . P A 1
H20C H -0.304221 0.353786 0.050672 0.028 Uiso 0.8654(9) 1 calc R U P A 1
C21C C -0.2117(2) 0.31198(17) 0.01677(6) 0.0249(6) Uani 0.8654(9) 1 d . . P A 1
H21C H -0.256827 0.283917 0.006474 0.030 Uiso 0.8654(9) 1 calc R U P A 1
C22C C -0.1174(2) 0.31254(17) 0.00589(6) 0.0241(5) Uani 0.8654(9) 1 d . . P A 1
H22C H -0.097459 0.284802 -0.012115 0.029 Uiso 0.8654(9) 1 calc R U P A 1
C23C C -0.05076(18) 0.35357(16) 0.02111(5) 0.0188(5) Uani 0.8654(9) 1 d . . P A
1
H23C H 0.013799 0.353795 0.013251 0.023 Uiso 0.8654(9) 1 calc R U P A 1
C24C C -0.0240(3) 0.5380(2) 0.06715(8) 0.0143(9) Uani 0.8654(9) 1 d . . P A 1
C25C C 0.03461(17) 0.59352(16) 0.08023(5) 0.0174(5) Uani 0.8654(9) 1 d . . P A
1
H25C H 0.084846 0.567391 0.089995 0.021 Uiso 0.8654(9) 1 calc R U P A 1
C26C C 0.0233(2) 0.68537(17) 0.07971(6) 0.0207(5) Uani 0.8654(9) 1 d . . P A 1
H26C H 0.064066 0.720234 0.089603 0.025 Uiso 0.8654(9) 1 calc R U P A 1
C27C C -0.0476(3) 0.72732(18) 0.06473(6) 0.0237(6) Uani 0.8654(9) 1 d . . P A 1
H27C H -0.055524 0.790217 0.064246 0.028 Uiso 0.8654(9) 1 calc R U P A 1
C28C C -0.10561(19) 0.67432(17) 0.05069(6) 0.0239(5) Uani 0.8654(9) 1 d . . P A
1
H28C H -0.153202 0.701268 0.040028 0.029 Uiso 0.8654(9) 1 calc R U P A 1
C29C C -0.09556(17) 0.58199(16) 0.05190(5) 0.0190(5) Uani 0.8654(9) 1 d . . P A
1
H29C H -0.137403 0.547401 0.042332 0.023 Uiso 0.8654(9) 1 calc R U P A 1
C30C C 0.0952(2) 0.41977(18) 0.05214(5) 0.0140(5) Uani 0.8654(9) 1 d . . P A 1
C31C C 0.15380(19) 0.3490(2) 0.06042(5) 0.0178(5) Uani 0.8654(9) 1 d . . P A 1
H31C H 0.130773 0.310263 0.075508 0.021 Uiso 0.8654(9) 1 calc R U P A 1
C32C C 0.2453(3) 0.3342(2) 0.04694(7) 0.0251(7) Uani 0.8654(9) 1 d . . P A 1
H32C H 0.283868 0.285502 0.052842 0.030 Uiso 0.8654(9) 1 calc R U P A 1
C33C C 0.28072(18) 0.38992(18) 0.02501(6) 0.0241(5) Uani 0.8654(9) 1 d . . P A
1
H33C H 0.343670 0.380427 0.016098 0.029 Uiso 0.8654(9) 1 calc R U P A 1
C34C C 0.22300(18) 0.45991(17) 0.01618(6) 0.0221(5) Uani 0.8654(9) 1 d . . P A
1
H34C H 0.246135 0.497912 0.000904 0.026 Uiso 0.8654(9) 1 calc R U P A 1
C35C C 0.13159(17) 0.47448(16) 0.02963(5) 0.0192(5) Uani 0.8654(9) 1 d . . P A
1
H35C H 0.092983 0.522647 0.023392 0.023 Uiso 0.8654(9) 1 calc R U P A 1
C2E C -0.1562(16) -0.0379(13) 0.2829(4) 0.031(4) Uiso 0.1346(9) 1 d . . P A 2
H2EA H -0.159097 -0.075168 0.265610 0.037 Uiso 0.1346(9) 1 calc R U P A 2
H2EB H -0.220657 -0.010841 0.287914 0.037 Uiso 0.1346(9) 1 calc R U P A 2
C3E C -0.0927(18) 0.0335(15) 0.2749(5) 0.029(6) Uiso 0.1346(9) 1 d . . P A 2
H3EA H -0.098966 0.077328 0.290778 0.035 Uiso 0.1346(9) 1 calc R U P A 2
H3EB H -0.026550 0.008388 0.273319 0.035 Uiso 0.1346(9) 1 calc R U P A 2
N4E N -0.1066(14) 0.0777(19) 0.2496(4) 0.060(16) Uiso 0.1346(9) 1 d D . P A 2
N5E N -0.1962(10) 0.1171(10) 0.2478(3) 0.038(4) Uiso 0.1346(9) 1 d D . P A 2
N6E N -0.1988(9) 0.1538(10) 0.2206(3) 0.037(4) Uiso 0.1346(9) 1 d D . P A 2
C7E C -0.1105(12) 0.1388(13) 0.2057(3) 0.042(5) Uiso 0.1346(9) 1 d D . P A 2
C8E C -0.0558(11) 0.0867(15) 0.2227(4) 0.050(6) Uiso 0.1346(9) 1 d D . P A 2
H8E H 0.005876 0.061461 0.217056 0.060 Uiso 0.1346(9) 1 calc R U P A 2
C9E C -0.0881(19) 0.1667(15) 0.1755(5) 0.035(5) Uiso 0.1346(9) 1 d . . P A 2
H9EA H -0.025244 0.141366 0.167634 0.042 Uiso 0.1346(9) 1 calc R U P A 2
H9EB H -0.136862 0.147282 0.163337 0.042 Uiso 0.1346(9) 1 calc R U P A 2
O10E O -0.0876(13) 0.2636(11) 0.1764(4) 0.042(4) Uiso 0.1346(9) 1 d . . P A 2
C11E C -0.0674(16) 0.2998(14) 0.1495(5) 0.020(6) Uiso 0.1346(9) 1 d . . P A 2
C12E C -0.0437(19) 0.2668(18) 0.1296(6) 0.003(6) Uiso 0.1346(9) 1 d . . P A 2
H12E H -0.026213 0.205194 0.129638 0.004 Uiso 0.1346(9) 1 calc R U P A 2
C13E C -0.037(3) 0.323(2) 0.0989(8) 0.022(9) Uiso 0.1346(9) 1 d . . P A 2
H13E H -0.025859 0.289770 0.081482 0.027 Uiso 0.1346(9) 1 calc R U P A 2
C14E C -0.0453(14) 0.3944(15) 0.0971(5) 0.004(5) Uiso 0.1346(9) 1 d . . P A 2
C15E C -0.0836(16) 0.4359(15) 0.1223(5) 0.042(5) Uiso 0.1346(9) 1 d . . P A 2
H15E H -0.102376 0.497017 0.121112 0.051 Uiso 0.1346(9) 1 calc R U P A 2
C16E C -0.0964(16) 0.3958(14) 0.1486(5) 0.041(5) Uiso 0.1346(9) 1 d . . P A 2
H16E H -0.122208 0.427112 0.165442 0.049 Uiso 0.1346(9) 1 calc R U P A 2
C17E C -0.0368(17) 0.4385(19) 0.0653(6) 0.021(7) Uiso 0.1346(9) 1 d . . P A 2
C18E C -0.1310(19) 0.4215(16) 0.0518(5) 0.032(4) Uiso 0.1346(9) 1 d . . P A 2
C19E C -0.1643(16) 0.4773(16) 0.0301(5) 0.044(5) Uiso 0.1346(9) 1 d . . P A 2
H19E H -0.129865 0.528994 0.025308 0.053 Uiso 0.1346(9) 1 calc R U P A 2
C20E C -0.2427(17) 0.4640(16) 0.0151(5) 0.046(5) Uiso 0.1346(9) 1 d . . P A 2
H20E H -0.254649 0.500030 -0.001178 0.055 Uiso 0.1346(9) 1 calc R U P A 2
C21E C -0.3038(19) 0.3963(17) 0.0243(6) 0.054(6) Uiso 0.1346(9) 1 d . . P A 2
H21E H -0.362472 0.387935 0.016546 0.065 Uiso 0.1346(9) 1 calc R U P A 2
C22E C -0.2693(15) 0.3417(14) 0.0462(4) 0.014(5) Uiso 0.1346(9) 1 d . . P A 2
H22E H -0.302069 0.289485 0.051646 0.016 Uiso 0.1346(9) 1 calc R U P A 2
C23E C -0.1924(16) 0.3596(15) 0.0599(5) 0.023(5) Uiso 0.1346(9) 1 d . . P A 2
H23E H -0.181390 0.325311 0.076611 0.028 Uiso 0.1346(9) 1 calc R U P A 2
C24E C -0.0432(15) 0.5508(15) 0.0645(5) 0.000(5) Uiso 0.1346(9) 1 d . . P A 2
C25E C 0.0522(16) 0.5808(15) 0.0517(5) 0.042(5) Uiso 0.1346(9) 1 d . . P A 2
H25E H 0.101114 0.539567 0.044326 0.051 Uiso 0.1346(9) 1 calc R U P A 2
C26E C 0.0648(17) 0.6705(15) 0.0513(5) 0.045(5) Uiso 0.1346(9) 1 d . . P A 2
H26E H 0.116502 0.698858 0.040952 0.054 Uiso 0.1346(9) 1 calc R U P A 2
C27E C -0.0112(19) 0.7144(19) 0.0686(6) 0.031(6) Uiso 0.1346(9) 1 d . . P A 2
H27E H -0.001331 0.775959 0.070419 0.037 Uiso 0.1346(9) 1 calc R U P A 2
C28E C -0.0833(18) 0.6939(16) 0.0812(5) 0.048(5) Uiso 0.1346(9) 1 d . . P A 2
H28E H -0.127847 0.735605 0.090697 0.057 Uiso 0.1346(9) 1 calc R U P A 2
C29E C -0.0979(17) 0.5993(15) 0.0809(5) 0.044(5) Uiso 0.1346(9) 1 d . . P A 2
H29E H -0.148284 0.574693 0.092971 0.052 Uiso 0.1346(9) 1 calc R U P A 2
C30E C 0.0416(19) 0.3944(16) 0.0481(5) 0.046(5) Uiso 0.1346(9) 1 d . . P A 2
C31E C 0.0337(16) 0.3526(14) 0.0206(5) 0.040(5) Uiso 0.1346(9) 1 d . . P A 2
H31E H -0.026377 0.351991 0.013153 0.047 Uiso 0.1346(9) 1 calc R U P A 2
C32E C 0.1118(18) 0.3141(17) 0.0052(6) 0.051(6) Uiso 0.1346(9) 1 d . . P A 2
H32E H 0.104694 0.288334 -0.013009 0.061 Uiso 0.1346(9) 1 calc R U P A 2
C33E C 0.2005(16) 0.3114(15) 0.0151(5) 0.044(5) Uiso 0.1346(9) 1 d . . P A 2
H33E H 0.253477 0.286347 0.003305 0.052 Uiso 0.1346(9) 1 calc R U P A 2
C34E C 0.214(2) 0.3455(18) 0.0429(6) 0.034(7) Uiso 0.1346(9) 1 d . . P A 2
H34E H 0.272303 0.340746 0.051333 0.041 Uiso 0.1346(9) 1 calc R U P A 2
C35E C 0.1259(17) 0.3892(18) 0.0569(4) 0.017(4) Uiso 0.1346(9) 1 d . . P A 2
H35E H 0.131942 0.417463 0.074770 0.021 Uiso 0.1346(9) 1 calc R U P A 2
Si1A Si -0.09400(4) -0.04230(3) 0.33928(2) 0.01349(11) Uani 1 1 d . . . . .
Si2A Si -0.19814(4) 0.12163(3) 0.37062(2) 0.01345(11) Uani 1 1 d . . . . .
Si3A Si -0.15806(4) 0.03844(4) 0.42974(2) 0.01389(11) Uani 1 1 d . . . . .
Si4A Si -0.05536(4) -0.12476(3) 0.39832(2) 0.01355(11) Uani 1 1 d . . . . .
Si5A Si 0.09991(4) 0.05236(4) 0.33580(2) 0.01478(12) Uani 1 1 d . . . . .
Si6A Si -0.00520(4) 0.21695(4) 0.36732(2) 0.01489(12) Uani 1 1 d . . . . .
Si7A Si 0.03568(4) 0.13520(4) 0.42644(2) 0.01440(12) Uani 1 1 d . . . . .
Si8A Si 0.13928(4) -0.02843(3) 0.39510(2) 0.01402(11) Uani 1 1 d . . . . .
O1A O -0.16394(10) 0.04399(9) 0.34729(3) 0.0172(3) Uani 1 1 d . . . . .
O2A O -0.21134(10) 0.07806(10) 0.40275(3) 0.0180(3) Uani 1 1 d . . . . .
O3A O -0.11806(10) -0.06218(9) 0.42197(3) 0.0183(3) Uani 1 1 d . . . . .
O4A O -0.09585(10) -0.10842(9) 0.36701(3) 0.0180(3) Uani 1 1 d . . . . .
O5A O 0.05513(11) 0.15075(10) 0.34438(3) 0.0200(3) Uani 1 1 d . . . . .
O6A O 0.03367(10) 0.20147(9) 0.39882(3) 0.0189(3) Uani 1 1 d . . . . .
O7A O 0.10812(10) 0.05070(10) 0.41807(3) 0.0192(3) Uani 1 1 d . . . . .
O8A O 0.15443(10) 0.01314(10) 0.36269(3) 0.0187(3) Uani 1 1 d . . . . .
O9A O 0.01318(10) -0.01138(9) 0.33091(3) 0.0177(3) Uani 1 1 d . . . . .
O10A O -0.11670(10) 0.19406(9) 0.36965(3) 0.0193(3) Uani 1 1 d . . . . .
O11A O -0.06989(10) 0.09974(10) 0.43447(3) 0.0194(3) Uani 1 1 d . . . . .
O12A O 0.05451(10) -0.09781(9) 0.39613(3) 0.0190(3) Uani 1 1 d . . . . .
C36A C -0.31357(14) 0.17175(14) 0.36233(5) 0.0177(4) Uani 1 1 d . . . . .
H36A H -0.361539 0.125868 0.365458 0.021 Uiso 1 1 calc R U . . .
H36B H -0.331993 0.219615 0.376512 0.021 Uiso 1 1 calc R U . . .
C37A C -0.31954(16) 0.21088(14) 0.33184(5) 0.0213(4) Uani 1 1 d . . . . .
H37A H -0.284189 0.169701 0.317385 0.026 Uiso 1 1 calc R U . . .
C38A C -0.42281(18) 0.22183(18) 0.32496(6) 0.0342(6) Uani 1 1 d . . . . .
H38A H -0.452148 0.164047 0.326430 0.051 Uiso 1 1 calc R U . . .
H38B H -0.457723 0.263184 0.338748 0.051 Uiso 1 1 calc R U . . .
H38C H -0.424796 0.245271 0.305272 0.051 Uiso 1 1 calc R U . . .
C39A C -0.2742(2) 0.30146(18) 0.32949(6) 0.0387(6) Uani 1 1 d . . . . .
H39A H -0.207937 0.294801 0.333886 0.058 Uiso 1 1 calc R U . . .
H39B H -0.276379 0.324805 0.309799 0.058 Uiso 1 1 calc R U . . .
H39C H -0.309305 0.342718 0.343275 0.058 Uiso 1 1 calc R U . . .
C40A C -0.23906(15) 0.03661(15) 0.46330(5) 0.0211(4) Uani 1 1 d . . . . .
H40A H -0.204670 0.007183 0.478567 0.025 Uiso 1 1 calc R U . . .
H40B H -0.254545 0.098720 0.469455 0.025 Uiso 1 1 calc R U . . .
C41A C -0.33300(17) -0.01023(18) 0.46168(5) 0.0310(5) Uani 1 1 d . . . . .
H41A H -0.319853 -0.062930 0.448736 0.037 Uiso 1 1 calc R U . . .
C42A C -0.40599(19) 0.0506(2) 0.44892(6) 0.0416(7) Uani 1 1 d . . . . .
H42A H -0.380064 0.071313 0.429820 0.062 Uiso 1 1 calc R U . . .
H42B H -0.463595 0.018242 0.447015 0.062 Uiso 1 1 calc R U . . .
H42C H -0.421590 0.101784 0.461668 0.062 Uiso 1 1 calc R U . . .
C43A C -0.3722(2) -0.0430(2) 0.49141(7) 0.0511(8) Uani 1 1 d . . . . .
H43A H -0.324454 -0.082325 0.499477 0.077 Uiso 1 1 calc R U . . .
H43B H -0.387750 0.007914 0.504267 0.077 Uiso 1 1 calc R U . . .
H43C H -0.429755 -0.075628 0.489613 0.077 Uiso 1 1 calc R U . . .
C44A C -0.06143(15) -0.24165(13) 0.40995(4) 0.0170(4) Uani 1 1 d . . . . .
H44A H -0.020284 -0.278105 0.395724 0.020 Uiso 1 1 calc R U . . .
H44B H -0.033824 -0.247466 0.428687 0.020 Uiso 1 1 calc R U . . .
C45A C -0.15992(15) -0.28176(14) 0.41354(5) 0.0194(4) Uani 1 1 d . . . . .
H45A H -0.205858 -0.237512 0.423785 0.023 Uiso 1 1 calc R U . . .
C46A C -0.15736(18) -0.36590(15) 0.43200(5) 0.0268(5) Uani 1 1 d . . . . .
H46A H -0.134971 -0.352171 0.450695 0.040 Uiso 1 1 calc R U . . .
H46B H -0.221346 -0.388775 0.435122 0.040 Uiso 1 1 calc R U . . .
H46C H -0.114105 -0.410802 0.422021 0.040 Uiso 1 1 calc R U . . .
C47A C -0.19466(18) -0.30174(16) 0.38427(5) 0.0291(5) Uani 1 1 d . . . . .
H47A H -0.195972 -0.247218 0.372654 0.044 Uiso 1 1 calc R U . . .
H47B H -0.151532 -0.346429 0.374143 0.044 Uiso 1 1 calc R U . . .
H47C H -0.258773 -0.324402 0.387244 0.044 Uiso 1 1 calc R U . . .
C48A C 0.17968(16) 0.05920(15) 0.30234(5) 0.0227(5) Uani 1 1 d . . . . .
H48A H 0.199166 -0.001939 0.295924 0.027 Uiso 1 1 calc R U . . .
H48B H 0.143536 0.087120 0.287202 0.027 Uiso 1 1 calc R U . . .
C49A C 0.2697(2) 0.1113(2) 0.30436(6) 0.0399(6) Uani 1 1 d . . . . .
H49A H 0.255754 0.158238 0.319442 0.048 Uiso 1 1 calc R U . . .
C50A C 0.3494(2) 0.0471(2) 0.31367(8) 0.0502(8) Uani 1 1 d . . . . .
H50A H 0.327711 0.018371 0.331987 0.075 Uiso 1 1 calc R U . . .
H50B H 0.365198 0.001799 0.298747 0.075 Uiso 1 1 calc R U . . .
H50C H 0.405959 0.080477 0.316169 0.075 Uiso 1 1 calc R U . . .
C51A C 0.3038(3) 0.1545(3) 0.27647(8) 0.0666(11) Uani 1 1 d . . . . .
H51A H 0.361166 0.186606 0.278973 0.100 Uiso 1 1 calc R U . . .
H51B H 0.318522 0.108973 0.261555 0.100 Uiso 1 1 calc R U . . .
H51C H 0.254188 0.196170 0.270573 0.100 Uiso 1 1 calc R U . . .
C52A C 0.00498(15) 0.33238(14) 0.35432(5) 0.0197(4) Uani 1 1 d . . . . .
H52A H -0.018041 0.335988 0.334882 0.024 Uiso 1 1 calc R U . . .
H52B H -0.038615 0.370768 0.367299 0.024 Uiso 1 1 calc R U . . .
C53A C 0.10382(16) 0.37158(14) 0.35226(5) 0.0238(5) Uani 1 1 d . . . . .
H53A H 0.151564 0.325410 0.344011 0.029 Uiso 1 1 calc R U . . .
C54A C 0.10782(19) 0.45227(17) 0.33230(6) 0.0353(6) Uani 1 1 d . . . . .
H54A H 0.090986 0.435401 0.313183 0.053 Uiso 1 1 calc R U . . .
H54B H 0.062786 0.498942 0.340393 0.053 Uiso 1 1 calc R U . . .
H54C H 0.172249 0.474375 0.330474 0.053 Uiso 1 1 calc R U . . .
C55A C 0.1299(2) 0.39729(18) 0.38209(6) 0.0370(6) Uani 1 1 d . . . . .
H55A H 0.127270 0.345160 0.394843 0.056 Uiso 1 1 calc R U . . .
H55B H 0.194409 0.419326 0.380325 0.056 Uiso 1 1 calc R U . . .
H55C H 0.084946 0.443894 0.390244 0.056 Uiso 1 1 calc R U . . .
C56A C 0.07565(16) 0.19547(14) 0.45711(5) 0.0201(4) Uani 1 1 d . . . . .
H56A H 0.139293 0.217746 0.450929 0.024 Uiso 1 1 calc R U . . .
H56B H 0.031938 0.247965 0.461091 0.024 Uiso 1 1 calc R U . . .
C57A C 0.0819(2) 0.14429(18) 0.48561(5) 0.0354(6) Uani 1 1 d . . . . .
H57C H 0.131708 0.101276 0.479491 0.042 Uiso 0.479(8) 1 d R U P C 1
H67C H 0.104317 0.080716 0.483151 0.042 Uiso 0.521(8) 1 d R U P C 2
C58A C 0.1302(2) 0.1934(2) 0.50707(6) 0.0455(7) Uani 1 1 d . . . . .
H58A H 0.177721 0.230958 0.496946 0.068 Uiso 1 1 calc R U . . .
H58B H 0.083204 0.230687 0.518905 0.068 Uiso 1 1 calc R U . . .
H58C H 0.161563 0.151048 0.519548 0.068 Uiso 1 1 calc R U . . .
C59A C 0.0092(4) 0.0853(4) 0.49667(14) 0.0419(18) Uiso 0.479(8) 1 d . . P C 1
H59A H -0.017116 0.056989 0.480490 0.063 Uiso 0.479(8) 1 calc R U P C 1
H59B H 0.036856 0.039638 0.508843 0.063 Uiso 0.479(8) 1 calc R U P C 1
H59C H -0.041503 0.119277 0.508199 0.063 Uiso 0.479(8) 1 calc R U P C 1
C69A C -0.0300(4) 0.1590(4) 0.50102(14) 0.0483(18) Uiso 0.521(8) 1 d . . P C 2
H69A H -0.073385 0.129807 0.489316 0.073 Uiso 0.521(8) 1 calc R U P C 2
H69B H -0.034726 0.133136 0.520511 0.073 Uiso 0.521(8) 1 calc R U P C 2
H69C H -0.047078 0.222662 0.502244 0.073 Uiso 0.521(8) 1 calc R U P C 2
C60A C 0.25216(14) -0.08290(14) 0.40409(4) 0.0176(4) Uani 1 1 d . . . . .
H60A H 0.265872 -0.135189 0.391361 0.021 Uiso 1 1 calc R U . . .
H60B H 0.303460 -0.041095 0.399246 0.021 Uiso 1 1 calc R U . . .
C61A C 0.25757(16) -0.11405(15) 0.43561(5) 0.0220(5) Uani 1 1 d . . . . .
H61A H 0.230434 -0.065329 0.448827 0.026 Uiso 1 1 calc R U . . .
C62A C 0.36027(19) -0.1344(2) 0.44153(6) 0.0385(6) Uani 1 1 d . . . . .
H62A H 0.397349 -0.081550 0.437343 0.058 Uiso 1 1 calc R U . . .
H62B H 0.362372 -0.151201 0.461885 0.058 Uiso 1 1 calc R U . . .
H62C H 0.387172 -0.183396 0.429162 0.058 Uiso 1 1 calc R U . . .
C63A C 0.2004(3) -0.1966(2) 0.44218(7) 0.0532(9) Uani 1 1 d . . . . .
H63A H 0.134246 -0.183944 0.438410 0.080 Uiso 1 1 calc R U . . .
H63B H 0.227572 -0.245552 0.429814 0.080 Uiso 1 1 calc R U . . .
H63C H 0.202772 -0.213357 0.462537 0.080 Uiso 1 1 calc R 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
C1A N35A 1.348(4) . ?
C1A C2A 1.396(4) . ?
C1A C34A 1.507(4) . ?
C2A C3A 1.379(4) . ?
C3A C4A 1.378(4) . ?
C4A C5A 1.405(4) . ?
C5A N35A 1.345(4) . ?
C5A C6A 1.483(5) . ?
C6A N36A 1.353(3) . ?
C6A C7A 1.398(4) . ?
C7A C8A 1.378(4) . ?
C8A C9A 1.388(4) . ?
C9A C10A 1.395(4) . ?
C10A N36A 1.341(3) . ?
C10A C11A 1.506(4) . ?
C11A C12A 1.532(4) . ?
C12A C13A 1.534(4) . ?
C13A C14A 1.506(4) . ?
C14A C15A 1.389(4) . ?
C14A C19A 1.396(4) . ?
C15A C16A 1.394(4) . ?
C16A C17A 1.388(4) . ?
C17A O20A 1.375(3) . ?
C17A C18A 1.394(4) . ?
C18A C19A 1.387(4) . ?
O20A C21A 1.436(3) . ?
C21A C22A 1.510(4) . ?
C22A C23A 1.527(4) . ?
C23A C24A 1.509(4) . ?
C24A O25A 1.435(4) . ?
O25A C26A 1.369(4) . ?
C26A C31A 1.385(5) . ?
C26A C27A 1.393(5) . ?
C27A C28A 1.370(7) . ?
C28A C29A 1.414(6) . ?
C29A C30A 1.387(4) . ?
C29A C32A 1.510(5) . ?
C30A C31A 1.390(5) . ?
C32A C33A 1.533(4) . ?
C33A C34A 1.529(4) . ?
C1B N35B 1.347(3) . ?
C1B C2B 1.392(4) . ?
C1B C34B 1.515(4) . ?
C2B C3B 1.386(4) . ?
C3B C4B 1.377(4) . ?
C4B C5B 1.395(5) . ?
C5B N35B 1.358(4) . ?
C5B C6B 1.484(5) . ?
C6B N36B 1.349(4) . ?
C6B C7B 1.391(4) . ?
C7B C8B 1.379(4) . ?
C8B C9B 1.388(4) . ?
C9B C10B 1.391(4) . ?
C10B N36B 1.339(4) . ?
C10B C11B 1.510(4) . ?
C11B C12B 1.538(4) . ?
C12B C13B 1.535(4) . ?
C13B C14B 1.511(4) . ?
C14B C15B 1.383(4) . ?
C14B C19B 1.396(4) . ?
C15B C16B 1.393(4) . ?
C16B C17B 1.388(5) . ?
C17B O20B 1.375(3) . ?
C17B C18B 1.398(4) . ?
C18B C19B 1.383(4) . ?
O20B C21B 1.440(3) . ?
C21B C22B 1.517(4) . ?
C22B C23B 1.521(5) . ?
C23B C24B 1.516(4) . ?
C24B O25B 1.444(4) . ?
O25B C26B 1.375(4) . ?
C26B C31B 1.385(4) . ?
C26B C27B 1.395(6) . ?
C27B C28B 1.371(7) . ?
C28B C29B 1.406(5) . ?
C29B C30B 1.385(4) . ?
C29B C32B 1.508(4) . ?
C30B C31B 1.388(5) . ?
C32B C33B 1.540(4) . ?
C33B C34B 1.523(4) . ?
C1D C2D 1.533(3) . ?
C1D C2F 1.565(19) . ?
C1D Si1B 1.846(2) . ?
C2D C3D 1.514(4) . ?
C3D N4D 1.468(4) . ?
N4D C8D 1.339(4) . ?
N4D N5D 1.344(5) . ?
N5D N6D 1.314(3) . ?
N6D C7D 1.365(3) . ?
C7D C8D 1.369(3) . ?
C7D C9D 1.482(3) . ?
C9D O10D 1.443(3) . ?
O10D C11D 1.364(3) . ?
C11D C12D 1.377(9) . ?
C11D C16D 1.390(4) . ?
C12D C13D 1.387(11) . ?
C13D C14D 1.399(7) . ?
C14D C15D 1.395(4) . ?
C14D C17D 1.555(4) . ?
C15D C16D 1.387(3) . ?
C17D C24D 1.543(4) . ?
C17D C30D 1.553(4) . ?
C17D C18D 1.581(5) . ?
C18D C19D 1.375(7) . ?
C18D C23D 1.388(7) . ?
C19D C20D 1.394(3) . ?
C20D C21D 1.371(4) . ?
C21D C22D 1.404(4) . ?
C22D C23D 1.391(3) . ?
C24D C29D 1.389(3) . ?
C24D C25D 1.404(4) . ?
C25D C26D 1.383(4) . ?
C26D C27D 1.391(4) . ?
C27D C28D 1.382(4) . ?
C28D C29D 1.400(3) . ?
C30D C35D 1.395(3) . ?
C30D C31D 1.396(3) . ?
C31D C32D 1.389(3) . ?
C32D C33D 1.388(4) . ?
C33D C34D 1.377(4) . ?
C34D C35D 1.395(4) . ?
C2F C3F 1.52(3) . ?
C3F N4F 1.43(3) . ?
N4F C8F 1.380(10) . ?
N4F N5F 1.390(10) . ?
N5F N6F 1.375(9) . ?
N6F C7F 1.384(10) . ?
C7F C8F 1.381(10) . ?
C7F C9F 1.46(3) . ?
C9F O10F 1.47(3) . ?
O10F C11F 1.40(3) . ?
C11F C12F 1.42(6) . ?
C11F C16F 1.44(3) . ?
C12F C13F 1.40(8) . ?
C13F C14F 1.45(5) . ?
C14F C15F 1.39(3) . ?
C14F C17F 1.59(4) . ?
C15F C16F 1.36(3) . ?
C17F C18F 1.43(4) . ?
C17F C30F 1.49(4) . ?
C17F C24F 1.57(3) . ?
C18F C19F 1.47(5) . ?
C18F C23F 1.54(5) . ?
C19F C20F 1.38(3) . ?
C20F C21F 1.49(3) . ?
C21F C22F 1.25(3) . ?
C22F C23F 1.38(3) . ?
C24F C29F 1.34(3) . ?
C24F C25F 1.39(3) . ?
C25F C26F 1.36(3) . ?
C26F C27F 1.35(3) . ?
C27F C28F 1.37(3) . ?
C28F C29F 1.35(3) . ?
C30F C35F 1.27(3) . ?
C30F C31F 1.47(3) . ?
C31F C32F 1.42(3) . ?
C32F C33F 1.35(4) . ?
C33F C34F 1.37(4) . ?
C34F C35F 1.39(4) . ?
C1G C34G 1.41(3) . ?
C1G N35G 1.42(3) . ?
C1G C2G 1.44(3) . ?
C2G C3G 1.38(4) . ?
C3G C4G 1.41(4) . ?
C4G C5G 1.40(3) . ?
C5G N35G 1.35(3) . ?
C5G C6G 1.42(3) . ?
C6G N36G 1.36(3) . ?
C6G C7G 1.46(3) . ?
C7G C8G 1.37(4) . ?
C8G C9G 1.39(4) . ?
C9G C10G 1.49(3) . ?
C10G N36G 1.35(3) . ?
C10G C11G 1.46(3) . ?
C11G C12G 1.58(3) . ?
C12G C13G 1.58(3) . ?
C13G C14G 1.52(3) . ?
C14G C15G 1.37(3) . ?
C14G C19G 1.52(4) . ?
C15G C16G 1.42(3) . ?
C16G C17G 1.40(3) . ?
C17G C18G 1.32(4) . ?
C17G O20G 1.37(3) . ?
C18G C19G 1.24(5) . ?
O20G C21G 1.41(3) . ?
C21G C22G 1.55(3) . ?
C22G C23G 1.54(3) . ?
C23G C24G 1.46(3) . ?
C24G O25G 1.43(3) . ?
O25G C26G 1.35(3) . ?
C26G C27G 1.37(3) . ?
C26G C31G 1.48(4) . ?
C27G C28G 1.41(3) . ?
C28G C29G 1.41(3) . ?
C29G C30G 1.40(3) . ?
C29G C32G 1.45(3) . ?
C30G C31G 1.32(3) . ?
C32G C33G 1.55(3) . ?
C33G C34G 1.61(3) . ?
C1H C2H 1.38(3) . ?
C1H N35H 1.39(3) . ?
C1H C34H 1.52(3) . ?
C2H C3H 1.45(4) . ?
C3H C4H 1.40(4) . ?
C4H C5H 1.41(4) . ?
C5H N35H 1.36(3) . ?
C5H C6H 1.44(3) . ?
C6H N36H 1.35(3) . ?
C6H C7H 1.40(3) . ?
C7H C8H 1.44(4) . ?
C8H C9H 1.32(4) . ?
C9H C10H 1.52(4) . ?
C10H N36H 1.33(3) . ?
C10H C11H 1.53(4) . ?
C11H C12H 1.56(4) . ?
C12H C13H 1.59(4) . ?
C13H C14H 1.52(4) . ?
C14H C15H 1.45(4) . ?
C14H C19H 1.59(4) . ?
C15H C16H 1.28(3) . ?
C16H C17H 1.43(4) . ?
C17H C18H 1.23(5) . ?
C17H O20H 1.29(3) . ?
C18H C19H 1.38(5) . ?
O20H C21H 1.43(3) . ?
C21H C22H 1.54(3) . ?
C22H C23H 1.57(3) . ?
C23H C24H 1.51(3) . ?
C24H O25H 1.45(3) . ?
O25H C26H 1.32(3) . ?
C26H C31H 1.41(3) . ?
C26H C27H 1.46(3) . ?
C27H C28H 1.39(3) . ?
C28H C29H 1.40(3) . ?
C29H C30H 1.44(3) . ?
C29H C32H 1.53(3) . ?
C30H C31H 1.32(3) . ?
C32H C33H 1.49(3) . ?
C33H C34H 1.54(3) . ?
Si1B O4B 1.6197(15) . ?
Si1B O9B 1.6201(15) . ?
Si1B O1B 1.6232(15) . ?
Si2B O10B 1.6196(15) . ?
Si2B O2B 1.6227(15) . ?
Si2B O1B 1.6265(15) . ?
Si2B C36D 1.845(2) . ?
Si3B O11B 1.6185(15) . ?
Si3B O2B 1.6237(15) . ?
Si3B O3B 1.6266(15) . ?
Si3B C40D 1.843(2) . ?
Si4B O12B 1.6203(15) . ?
Si4B O3B 1.6231(16) . ?
Si4B O4B 1.6249(15) . ?
Si4B C44D 1.842(2) . ?
Si5B O8B 1.6213(15) . ?
Si5B O9B 1.6229(15) . ?
Si5B O5B 1.6232(15) . ?
Si5B C48D 1.845(2) . ?
Si6B O5B 1.6198(16) . ?
Si6B O10B 1.6212(15) . ?
Si6B O6B 1.6241(15) . ?
Si6B C52D 1.843(2) . ?
Si7B O11B 1.6152(15) . ?
Si7B O6B 1.6240(15) . ?
Si7B O7B 1.6265(15) . ?
Si7B C56D 1.842(2) . ?
Si8B O12B 1.6207(15) . ?
Si8B O7B 1.6241(15) . ?
Si8B O8B 1.6252(15) . ?
Si8B C60D 1.846(2) . ?
C36D C37D 1.542(3) . ?
C37D C39D 1.516(4) . ?
C37D C38D 1.523(3) . ?
C40D C41D 1.540(3) . ?
C41D C42D 1.521(4) . ?
C41D C43D 1.524(3) . ?
C44D C45D 1.542(3) . ?
C45D C46D 1.525(3) . ?
C45D C47D 1.526(3) . ?
C48D C49D 1.547(3) . ?
C49D C51D 1.519(3) . ?
C49D C50D 1.519(4) . ?
C52D C53D 1.532(3) . ?
C53D C55D 1.528(3) . ?
C53D C54D 1.532(3) . ?
C56D C57D 1.537(3) . ?
C57D C59D 1.441(7) . ?
C57D C58D 1.488(4) . ?
C57D C69D 1.646(7) . ?
C60D C61D 1.543(3) . ?
C61D C62D 1.523(3) . ?
C61D C63D 1.525(4) . ?
O1 C1 1.343(4) . ?
O1 C3 1.453(4) . ?
O2 C1 1.246(5) . ?
C1 C2 1.459(6) . ?
C3 C4 1.489(5) . ?
O11 C11 1.319(18) . ?
O11 C31 1.465(18) . ?
O21 C11 1.275(18) . ?
C21 C11 1.491(19) . ?
C31 C41 1.524(19) . ?
O3 C5 1.351(5) . ?
O3 C7 1.439(5) . ?
O4 C5 1.273(5) . ?
C5 C6 1.414(6) . ?
C7 C8 1.442(6) . ?
O31 C51 1.304(16) . ?
O31 C71 1.506(17) . ?
O41 C51 1.304(16) . ?
C51 C61 1.497(18) . ?
C51 C71 1.87(3) . ?
C71 C81 1.561(18) . ?
C1C C2E 1.514(19) . ?
C1C C2C 1.541(3) . ?
C1C Si1A 1.848(2) . ?
C2C C3C 1.530(4) . ?
C3C N4C 1.465(4) . ?
N4C C8C 1.336(3) . ?
N4C N5C 1.361(5) . ?
N5C N6C 1.316(3) . ?
N6C C7C 1.369(3) . ?
C7C C8C 1.372(3) . ?
C7C C9C 1.487(3) . ?
C9C O10C 1.441(3) . ?
O10C C11C 1.369(3) . ?
C11C C16C 1.386(4) . ?
C11C C12C 1.429(5) . ?
C12C C13C 1.362(6) . ?
C13C C14C 1.424(6) . ?
C14C C15C 1.393(4) . ?
C14C C17C 1.552(5) . ?
C15C C16C 1.393(3) . ?
C17C C24C 1.531(5) . ?
C17C C30C 1.537(5) . ?
C17C C18C 1.551(4) . ?
C18C C23C 1.392(3) . ?
C18C C19C 1.396(4) . ?
C19C C20C 1.386(5) . ?
C20C C21C 1.388(4) . ?
C21C C22C 1.380(4) . ?
C22C C23C 1.400(4) . ?
C24C C25C 1.388(4) . ?
C24C C29C 1.429(4) . ?
C25C C26C 1.387(4) . ?
C26C C27C 1.402(4) . ?
C27C C28C 1.381(4) . ?
C28C C29C 1.394(3) . ?
C30C C31C 1.398(3) . ?
C30C C35C 1.399(3) . ?
C31C C32C 1.392(4) . ?
C32C C33C 1.384(4) . ?
C33C C34C 1.390(4) . ?
C34C C35C 1.389(3) . ?
C2E C3E 1.45(3) . ?
C3E N4E 1.37(3) . ?
N4E C8E 1.386(10) . ?
N4E N5E 1.386(10) . ?
N5E N6E 1.375(9) . ?
N6E C7E 1.379(10) . ?
C7E C8E 1.377(10) . ?
C7E C9E 1.47(3) . ?
C9E O10E 1.46(3) . ?
O10E C11E 1.37(3) . ?
C11E C12E 1.07(3) . ?
C11E C16E 1.49(3) . ?
C12E C13E 1.65(5) . ?
C13E C14E 1.09(4) . ?
C14E C15E 1.38(3) . ?
C14E C17E 1.61(4) . ?
C15E C16E 1.36(3) . ?
C17E C30E 1.44(3) . ?
C17E C18E 1.56(3) . ?
C17E C24E 1.69(4) . ?
C18E C23E 1.33(3) . ?
C18E C19E 1.41(3) . ?
C19E C20E 1.39(3) . ?
C20E C21E 1.40(3) . ?
C21E C22E 1.42(3) . ?
C22E C23E 1.35(3) . ?
C24E C29E 1.25(3) . ?
C24E C25E 1.51(3) . ?
C25E C26E 1.37(3) . ?
C26E C27E 1.42(3) . ?
C27E C28E 1.18(3) . ?
C28E C29E 1.45(3) . ?
C30E C35E 1.30(3) . ?
C30E C31E 1.45(3) . ?
C31E C32E 1.36(3) . ?
C32E C33E 1.38(3) . ?
C33E C34E 1.42(3) . ?
C34E C35E 1.48(4) . ?
Si1A O9A 1.6159(15) . ?
Si1A O4A 1.6211(15) . ?
Si1A O1A 1.6227(15) . ?
Si2A O10A 1.6188(15) . ?
Si2A O2A 1.6225(15) . ?
Si2A O1A 1.6267(15) . ?
Si2A C36A 1.844(2) . ?
Si3A O11A 1.6177(15) . ?
Si3A O2A 1.6221(15) . ?
Si3A O3A 1.6261(15) . ?
Si3A C40A 1.843(2) . ?
Si4A O12A 1.6173(15) . ?
Si4A O3A 1.6236(16) . ?
Si4A O4A 1.6278(15) . ?
Si4A C44A 1.842(2) . ?
Si5A O5A 1.6241(15) . ?
Si5A O9A 1.6255(15) . ?
Si5A O8A 1.6258(15) . ?
Si5A C48A 1.834(2) . ?
Si6A O5A 1.6196(16) . ?
Si6A O10A 1.6229(15) . ?
Si6A O6A 1.6246(15) . ?
Si6A C52A 1.844(2) . ?
Si7A O11A 1.6165(15) . ?
Si7A O6A 1.6211(15) . ?
Si7A O7A 1.6247(15) . ?
Si7A C56A 1.844(2) . ?
Si8A O12A 1.6224(15) . ?
Si8A O8A 1.6237(15) . ?
Si8A O7A 1.6241(16) . ?
Si8A C60A 1.847(2) . ?
C36A C37A 1.538(3) . ?
C37A C38A 1.528(3) . ?
C37A C39A 1.532(3) . ?
C40A C41A 1.541(3) . ?
C41A C42A 1.513(4) . ?
C41A C43A 1.523(4) . ?
C44A C45A 1.537(3) . ?
C45A C46A 1.526(3) . ?
C45A C47A 1.527(3) . ?
C48A C49A 1.537(3) . ?
C49A C51A 1.491(4) . ?
C49A C50A 1.545(4) . ?
C52A C53A 1.536(3) . ?
C53A C54A 1.523(3) . ?
C53A C55A 1.526(3) . ?
C56A C57A 1.535(3) . ?
C57A C59A 1.442(7) . ?
C57A C58A 1.483(4) . ?
C57A C69A 1.678(7) . ?
C60A C61A 1.542(3) . ?
C61A C62A 1.523(3) . ?
C61A C63A 1.526(4) . ?

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
N35A C1A C2A 122.0(3) . . ?
N35A C1A C34A 115.4(2) . . ?
C2A C1A C34A 122.6(3) . . ?
C3A C2A C1A 119.1(3) . . ?
C4A C3A C2A 119.2(3) . . ?
C3A C4A C5A 119.3(3) . . ?
N35A C5A C4A 121.5(4) . . ?
N35A C5A C6A 118.5(3) . . ?
C4A C5A C6A 119.9(3) . . ?
N36A C6A C7A 123.0(3) . . ?
N36A C6A C5A 117.5(2) . . ?
C7A C6A C5A 119.5(3) . . ?
C8A C7A C6A 118.7(3) . . ?
C7A C8A C9A 118.7(3) . . ?
C8A C9A C10A 119.3(3) . . ?
N36A C10A C9A 122.6(3) . . ?
N36A C10A C11A 117.4(2) . . ?
C9A C10A C11A 119.9(3) . . ?
C10A C11A C12A 111.4(3) . . ?
C11A C12A C13A 114.2(3) . . ?
C14A C13A C12A 113.8(2) . . ?
C15A C14A C19A 117.6(3) . . ?
C15A C14A C13A 121.4(3) . . ?
C19A C14A C13A 121.1(2) . . ?
C14A C15A C16A 122.2(3) . . ?
C17A C16A C15A 118.8(3) . . ?
O20A C17A C16A 124.4(3) . . ?
O20A C17A C18A 115.3(2) . . ?
C16A C17A C18A 120.3(3) . . ?
C19A C18A C17A 119.5(2) . . ?
C18A C19A C14A 121.5(2) . . ?
C17A O20A C21A 116.8(2) . . ?
O20A C21A C22A 106.6(2) . . ?
C21A C22A C23A 114.2(2) . . ?
C24A C23A C22A 113.0(2) . . ?
O25A C24A C23A 107.3(2) . . ?
C26A O25A C24A 116.6(2) . . ?
O25A C26A C31A 124.4(3) . . ?
O25A C26A C27A 115.5(3) . . ?
C31A C26A C27A 120.1(4) . . ?
C28A C27A C26A 120.0(4) . . ?
C27A C28A C29A 121.7(3) . . ?
C30A C29A C28A 116.7(3) . . ?
C30A C29A C32A 122.3(3) . . ?
C28A C29A C32A 121.0(3) . . ?
C29A C30A C31A 122.6(3) . . ?
C26A C31A C30A 119.0(3) . . ?
C29A C32A C33A 114.5(3) . . ?
C34A C33A C32A 112.2(3) . . ?
C1A C34A C33A 116.1(2) . . ?
C5A N35A C1A 118.9(3) . . ?
C10A N36A C6A 117.5(2) . . ?
N35B C1B C2B 122.5(3) . . ?
N35B C1B C34B 114.9(2) . . ?
C2B C1B C34B 122.6(2) . . ?
C3B C2B C1B 118.8(3) . . ?
C4B C3B C2B 119.1(3) . . ?
C3B C4B C5B 119.7(3) . . ?
N35B C5B C4B 121.4(4) . . ?
N35B C5B C6B 117.9(3) . . ?
C4B C5B C6B 120.7(3) . . ?
N36B C6B C7B 123.3(3) . . ?
N36B C6B C5B 117.8(3) . . ?
C7B C6B C5B 118.9(3) . . ?
C8B C7B C6B 118.8(3) . . ?
C7B C8B C9B 118.7(3) . . ?
C8B C9B C10B 118.9(3) . . ?
N36B C10B C9B 123.3(3) . . ?
N36B C10B C11B 116.8(3) . . ?
C9B C10B C11B 119.9(3) . . ?
C10B C11B C12B 111.5(3) . . ?
C13B C12B C11B 114.0(2) . . ?
C14B C13B C12B 113.5(2) . . ?
C15B C14B C19B 117.6(3) . . ?
C15B C14B C13B 121.3(3) . . ?
C19B C14B C13B 121.1(2) . . ?
C14B C15B C16B 122.7(3) . . ?
C17B C16B C15B 118.4(3) . . ?
O20B C17B C16B 124.0(3) . . ?
O20B C17B C18B 115.6(3) . . ?
C16B C17B C18B 120.4(3) . . ?
C19B C18B C17B 119.5(3) . . ?
C18B C19B C14B 121.4(3) . . ?
C17B O20B C21B 117.0(2) . . ?
O20B C21B C22B 107.2(2) . . ?
C21B C22B C23B 115.0(3) . . ?
C24B C23B C22B 113.1(3) . . ?
O25B C24B C23B 108.5(2) . . ?
C26B O25B C24B 116.2(2) . . ?
O25B C26B C31B 124.4(3) . . ?
O25B C26B C27B 116.1(3) . . ?
C31B C26B C27B 119.6(4) . . ?
C28B C27B C26B 119.8(3) . . ?
C27B C28B C29B 122.1(3) . . ?
C30B C29B C28B 116.5(3) . . ?
C30B C29B C32B 121.5(3) . . ?
C28B C29B C32B 121.9(3) . . ?
C29B C30B C31B 122.5(3) . . ?
C26B C31B C30B 119.4(4) . . ?
C29B C32B C33B 113.0(2) . . ?
C34B C33B C32B 112.5(2) . . ?
C1B C34B C33B 116.1(2) . . ?
C1B N35B C5B 118.5(3) . . ?
C10B N36B C6B 117.1(3) . . ?
C2D C1D Si1B 115.15(16) . . ?
C2F C1D Si1B 115.9(7) . . ?
C3D C2D C1D 113.8(2) . . ?
N4D C3D C2D 111.0(3) . . ?
C8D N4D N5D 111.6(3) . . ?
C8D N4D C3D 129.1(3) . . ?
N5D N4D C3D 119.3(3) . . ?
N6D N5D N4D 106.8(2) . . ?
N5D N6D C7D 108.8(2) . . ?
N6D C7D C8D 108.3(2) . . ?
N6D C7D C9D 123.5(2) . . ?
C8D C7D C9D 128.1(2) . . ?
N4D C8D C7D 104.5(3) . . ?
O10D C9D C7D 107.9(2) . . ?
C11D O10D C9D 115.40(19) . . ?
O10D C11D C12D 124.7(4) . . ?
O10D C11D C16D 116.6(2) . . ?
C12D C11D C16D 118.6(4) . . ?
C11D C12D C13D 120.7(7) . . ?
C12D C13D C14D 121.9(6) . . ?
C15D C14D C13D 116.3(4) . . ?
C15D C14D C17D 124.6(3) . . ?
C13D C14D C17D 119.0(4) . . ?
C16D C15D C14D 122.0(2) . . ?
C15D C16D C11D 120.4(2) . . ?
C24D C17D C30D 109.5(2) . . ?
C24D C17D C14D 107.3(3) . . ?
C30D C17D C14D 108.7(3) . . ?
C24D C17D C18D 109.3(3) . . ?
C30D C17D C18D 108.4(3) . . ?
C14D C17D C18D 113.6(3) . . ?
C19D C18D C23D 119.1(4) . . ?
C19D C18D C17D 121.7(5) . . ?
C23D C18D C17D 119.0(5) . . ?
C18D C19D C20D 120.6(3) . . ?
C21D C20D C19D 121.2(3) . . ?
C20D C21D C22D 118.1(3) . . ?
C23D C22D C21D 120.7(2) . . ?
C18D C23D C22D 120.1(3) . . ?
C29D C24D C25D 118.0(2) . . ?
C29D C24D C17D 123.4(2) . . ?
C25D C24D C17D 118.6(2) . . ?
C26D C25D C24D 121.0(3) . . ?
C25D C26D C27D 120.6(3) . . ?
C28D C27D C26D 119.0(2) . . ?
C27D C28D C29D 120.5(2) . . ?
C24D C29D C28D 120.8(2) . . ?
C35D C30D C31D 117.9(2) . . ?
C35D C30D C17D 122.3(2) . . ?
C31D C30D C17D 119.7(3) . . ?
C32D C31D C30D 121.1(2) . . ?
C33D C32D C31D 120.3(2) . . ?
C34D C33D C32D 119.3(3) . . ?
C33D C34D C35D 120.6(3) . . ?
C34D C35D C30D 120.8(3) . . ?
C3F C2F C1D 112.8(15) . . ?
N4F C3F C2F 112(2) . . ?
C8F N4F N5F 107.1(7) . . ?
C8F N4F C3F 132.0(15) . . ?
N5F N4F C3F 119.3(16) . . ?
N6F N5F N4F 108.4(7) . . ?
N5F N6F C7F 107.7(7) . . ?
C8F C7F N6F 107.7(7) . . ?
C8F C7F C9F 130.5(16) . . ?
N6F C7F C9F 121.3(16) . . ?
N4F C8F C7F 108.0(7) . . ?
C7F C9F O10F 105.1(18) . . ?
C11F O10F C9F 112.6(17) . . ?
O10F C11F C12F 125(3) . . ?
O10F C11F C16F 112.2(18) . . ?
C12F C11F C16F 122(3) . . ?
C13F C12F C11F 115(5) . . ?
C12F C13F C14F 124(4) . . ?
C15F C14F C13F 117(3) . . ?
C15F C14F C17F 129(2) . . ?
C13F C14F C17F 113(3) . . ?
C16F C15F C14F 123(2) . . ?
C15F C16F C11F 119(2) . . ?
C18F C17F C30F 109(3) . . ?
C18F C17F C24F 106(3) . . ?
C30F C17F C24F 118(2) . . ?
C18F C17F C14F 107(3) . . ?
C30F C17F C14F 109(2) . . ?
C24F C17F C14F 108(2) . . ?
C17F C18F C19F 128(4) . . ?
C17F C18F C23F 128(3) . . ?
C19F C18F C23F 103(2) . . ?
C20F C19F C18F 130(3) . . ?
C19F C20F C21F 115(2) . . ?
C22F C21F C20F 124(2) . . ?
C21F C22F C23F 118(2) . . ?
C22F C23F C18F 130(2) . . ?
C29F C24F C25F 115(2) . . ?
C29F C24F C17F 123(2) . . ?
C25F C24F C17F 121(2) . . ?
C26F C25F C24F 123(2) . . ?
C27F C26F C25F 120(2) . . ?
C26F C27F C28F 116(2) . . ?
C29F C28F C27F 124(2) . . ?
C24F C29F C28F 121(2) . . ?
C35F C30F C31F 120(2) . . ?
C35F C30F C17F 124(2) . . ?
C31F C30F C17F 116(2) . . ?
C32F C31F C30F 118(2) . . ?
C33F C32F C31F 118(3) . . ?
C32F C33F C34F 122(3) . . ?
C33F C34F C35F 119(3) . . ?
C30F C35F C34F 123(2) . . ?
C34G C1G N35G 121(2) . . ?
C34G C1G C2G 121(2) . . ?
N35G C1G C2G 118(2) . . ?
C3G C2G C1G 121(3) . . ?
C2G C3G C4G 119(3) . . ?
C5G C4G C3G 119(3) . . ?
N35G C5G C4G 123(3) . . ?
N35G C5G C6G 115(2) . . ?
C4G C5G C6G 122(2) . . ?
N36G C6G C5G 120(2) . . ?
N36G C6G C7G 118(3) . . ?
C5G C6G C7G 120(2) . . ?
C8G C7G C6G 120(3) . . ?
C7G C8G C9G 120(3) . . ?
C8G C9G C10G 119(2) . . ?
N36G C10G C11G 118(2) . . ?
N36G C10G C9G 117(2) . . ?
C11G C10G C9G 124(2) . . ?
C10G C11G C12G 114(2) . . ?
C13G C12G C11G 108.7(19) . . ?
C14G C13G C12G 113(2) . . ?
C15G C14G C13G 118(2) . . ?
C15G C14G C19G 118(2) . . ?
C13G C14G C19G 124(2) . . ?
C14G C15G C16G 121(2) . . ?
C17G C16G C15G 118(2) . . ?
C18G C17G O20G 123(3) . . ?
C18G C17G C16G 116(3) . . ?
O20G C17G C16G 122(2) . . ?
C19G C18G C17G 135(4) . . ?
C18G C19G C14G 112(4) . . ?
C17G O20G C21G 118(2) . . ?
O20G C21G C22G 109(2) . . ?
C23G C22G C21G 112.2(19) . . ?
C24G C23G C22G 114(2) . . ?
O25G C24G C23G 110(2) . . ?
C26G O25G C24G 119.5(19) . . ?
O25G C26G C27G 117(2) . . ?
O25G C26G C31G 127(2) . . ?
C27G C26G C31G 116(2) . . ?
C26G C27G C28G 121(2) . . ?
C27G C28G C29G 120(2) . . ?
C30G C29G C28G 118(2) . . ?
C30G C29G C32G 122(2) . . ?
C28G C29G C32G 120(2) . . ?
C31G C30G C29G 122(3) . . ?
C30G C31G C26G 122(3) . . ?
C29G C32G C33G 114(2) . . ?
C32G C33G C34G 114(2) . . ?
C1G C34G C33G 110(2) . . ?
C5G N35G C1G 119(2) . . ?
C10G N36G C6G 124(2) . . ?
C2H C1H N35H 118(2) . . ?
C2H C1H C34H 120(2) . . ?
N35H C1H C34H 121.7(19) . . ?
C1H C2H C3H 123(2) . . ?
C4H C3H C2H 116(3) . . ?
C3H C4H C5H 121(3) . . ?
N35H C5H C4H 120(2) . . ?
N35H C5H C6H 115(2) . . ?
C4H C5H C6H 125(2) . . ?
N36H C6H C7H 124(3) . . ?
N36H C6H C5H 118(2) . . ?
C7H C6H C5H 116(2) . . ?
C6H C7H C8H 118(3) . . ?
C9H C8H C7H 119(3) . . ?
C8H C9H C10H 119(3) . . ?
N36H C10H C9H 121(2) . . ?
N36H C10H C11H 116(2) . . ?
C9H C10H C11H 123(2) . . ?
C10H C11H C12H 116(2) . . ?
C11H C12H C13H 112(2) . . ?
C14H C13H C12H 110(2) . . ?
C15H C14H C13H 125(3) . . ?
C15H C14H C19H 113(2) . . ?
C13H C14H C19H 122(2) . . ?
C16H C15H C14H 127(3) . . ?
C15H C16H C17H 119(3) . . ?
C18H C17H O20H 119(3) . . ?
C18H C17H C16H 116(3) . . ?
O20H C17H C16H 125(2) . . ?
C17H C18H C19H 137(5) . . ?
C18H C19H C14H 108(3) . . ?
C17H O20H C21H 118(2) . . ?
O20H C21H C22H 109(2) . . ?
C21H C22H C23H 113(2) . . ?
C24H C23H C22H 115(2) . . ?
O25H C24H C23H 106.3(18) . . ?
C26H O25H C24H 116.3(18) . . ?
O25H C26H C31H 117(2) . . ?
O25H C26H C27H 129(2) . . ?
C31H C26H C27H 114(2) . . ?
C28H C27H C26H 126(2) . . ?
C27H C28H C29H 115(2) . . ?
C28H C29H C30H 120(2) . . ?
C28H C29H C32H 117(2) . . ?
C30H C29H C32H 122(2) . . ?
C31H C30H C29H 123(2) . . ?
C30H C31H C26H 122(2) . . ?
C33H C32H C29H 115(2) . . ?
C32H C33H C34H 112(2) . . ?
C1H C34H C33H 108.2(18) . . ?
C5H N35H C1H 122(2) . . ?
C10H N36H C6H 118(2) . . ?
O4B Si1B O9B 109.45(8) . . ?
O4B Si1B O1B 109.58(8) . . ?
O9B Si1B O1B 109.53(8) . . ?
O4B Si1B C1D 110.18(9) . . ?
O9B Si1B C1D 108.50(9) . . ?
O1B Si1B C1D 109.58(9) . . ?
O10B Si2B O2B 108.51(8) . . ?
O10B Si2B O1B 108.47(8) . . ?
O2B Si2B O1B 109.03(8) . . ?
O10B Si2B C36D 111.98(9) . . ?
O2B Si2B C36D 108.79(9) . . ?
O1B Si2B C36D 110.00(9) . . ?
O11B Si3B O2B 108.84(8) . . ?
O11B Si3B O3B 109.30(8) . . ?
O2B Si3B O3B 108.56(8) . . ?
O11B Si3B C40D 109.19(9) . . ?
O2B Si3B C40D 111.92(9) . . ?
O3B Si3B C40D 109.00(9) . . ?
O12B Si4B O3B 109.54(8) . . ?
O12B Si4B O4B 108.58(8) . . ?
O3B Si4B O4B 108.45(8) . . ?
O12B Si4B C44D 108.46(9) . . ?
O3B Si4B C44D 109.84(9) . . ?
O4B Si4B C44D 111.95(9) . . ?
O8B Si5B O9B 108.44(8) . . ?
O8B Si5B O5B 109.10(8) . . ?
O9B Si5B O5B 108.41(8) . . ?
O8B Si5B C48D 112.53(9) . . ?
O9B Si5B C48D 110.06(9) . . ?
O5B Si5B C48D 108.21(9) . . ?
O5B Si6B O10B 109.70(8) . . ?
O5B Si6B O6B 108.20(8) . . ?
O10B Si6B O6B 108.62(8) . . ?
O5B Si6B C52D 109.17(9) . . ?
O10B Si6B C52D 107.65(9) . . ?
O6B Si6B C52D 113.47(9) . . ?
O11B Si7B O6B 108.48(8) . . ?
O11B Si7B O7B 108.76(8) . . ?
O6B Si7B O7B 109.66(8) . . ?
O11B Si7B C56D 111.30(9) . . ?
O6B Si7B C56D 109.17(9) . . ?
O7B Si7B C56D 109.45(9) . . ?
O12B Si8B O7B 108.79(8) . . ?
O12B Si8B O8B 108.74(8) . . ?
O7B Si8B O8B 108.86(8) . . ?
O12B Si8B C60D 111.33(9) . . ?
O7B Si8B C60D 110.06(9) . . ?
O8B Si8B C60D 109.02(9) . . ?
Si1B O1B Si2B 146.96(10) . . ?
Si2B O2B Si3B 144.92(10) . . ?
Si4B O3B Si3B 145.79(10) . . ?
Si1B O4B Si4B 145.48(10) . . ?
Si6B O5B Si5B 148.53(10) . . ?
Si7B O6B Si6B 144.67(10) . . ?
Si8B O7B Si7B 145.80(10) . . ?
Si5B O8B Si8B 146.16(10) . . ?
Si1B O9B Si5B 150.43(10) . . ?
Si2B O10B Si6B 151.52(10) . . ?
Si7B O11B Si3B 154.53(10) . . ?
Si4B O12B Si8B 153.45(10) . . ?
C37D C36D Si2B 117.54(15) . . ?
C39D C37D C38D 109.7(2) . . ?
C39D C37D C36D 111.5(2) . . ?
C38D C37D C36D 110.7(2) . . ?
C41D C40D Si3B 116.21(16) . . ?
C42D C41D C43D 109.9(2) . . ?
C42D C41D C40D 110.7(2) . . ?
C43D C41D C40D 110.8(2) . . ?
C45D C44D Si4B 117.67(14) . . ?
C46D C45D C47D 110.06(19) . . ?
C46D C45D C44D 110.10(18) . . ?
C47D C45D C44D 111.77(18) . . ?
C49D C48D Si5B 115.76(16) . . ?
C51D C49D C50D 110.0(2) . . ?
C51D C49D C48D 112.0(2) . . ?
C50D C49D C48D 110.3(2) . . ?
C53D C52D Si6B 118.24(15) . . ?
C55D C53D C52D 111.28(19) . . ?
C55D C53D C54D 110.4(2) . . ?
C52D C53D C54D 109.81(18) . . ?
C57D C56D Si7B 117.32(16) . . ?
C59D C57D C58D 118.1(3) . . ?
C59D C57D C56D 121.2(3) . . ?
C58D C57D C56D 112.7(2) . . ?
C58D C57D C69D 99.6(3) . . ?
C56D C57D C69D 102.0(3) . . ?
C61D C60D Si8B 117.54(15) . . ?
C62D C61D C63D 108.9(2) . . ?
C62D C61D C60D 110.63(19) . . ?
C63D C61D C60D 111.35(19) . . ?
C1 O1 C3 115.7(3) . . ?
O2 C1 O1 118.8(4) . . ?
O2 C1 C2 129.8(4) . . ?
O1 C1 C2 111.4(3) . . ?
O1 C3 C4 107.7(3) . . ?
C11 O11 C31 103.4(19) . . ?
O21 C11 O11 132(2) . . ?
O21 C11 C21 119.1(18) . . ?
O11 C11 C21 109(3) . . ?
O11 C31 C41 108(3) . . ?
C5 O3 C7 118.8(3) . . ?
O4 C5 O3 115.3(4) . . ?
O4 C5 C6 131.1(4) . . ?
O3 C5 C6 113.5(4) . . ?
O3 C7 C8 108.7(3) . . ?
C51 O31 C71 83.1(15) . . ?
O41 C51 O31 135.5(18) . . ?
O41 C51 C61 110.6(14) . . ?
O31 C51 C61 105.5(19) . . ?
O41 C51 C71 86.1(14) . . ?
O31 C51 C71 53.1(11) . . ?
C61 C51 C71 119.6(17) . . ?
O31 C71 C81 120(2) . . ?
O31 C71 C51 43.8(8) . . ?
C81 C71 C51 102.5(18) . . ?
C2E C1C Si1A 115.0(8) . . ?
C2C C1C Si1A 113.91(15) . . ?
C3C C2C C1C 113.0(2) . . ?
N4C C3C C2C 111.4(2) . . ?
C8C N4C N5C 110.9(3) . . ?
C8C N4C C3C 130.5(4) . . ?
N5C N4C C3C 118.5(3) . . ?
N6C N5C N4C 107.00(19) . . ?
N5C N6C C7C 108.5(2) . . ?
N6C C7C C8C 108.4(2) . . ?
N6C C7C C9C 123.3(2) . . ?
C8C C7C C9C 128.2(2) . . ?
N4C C8C C7C 105.1(3) . . ?
O10C C9C C7C 107.97(19) . . ?
C11C O10C C9C 115.73(19) . . ?
O10C C11C C16C 116.9(2) . . ?
O10C C11C C12C 124.2(3) . . ?
C16C C11C C12C 118.9(3) . . ?
C13C C12C C11C 119.2(4) . . ?
C12C C13C C14C 123.0(4) . . ?
C15C C14C C13C 116.4(3) . . ?
C15C C14C C17C 124.7(3) . . ?
C13C C14C C17C 118.7(3) . . ?
C14C C15C C16C 121.8(2) . . ?
C11C C16C C15C 120.7(2) . . ?
C24C C17C C30C 106.3(3) . . ?
C24C C17C C18C 110.7(3) . . ?
C30C C17C C18C 109.9(2) . . ?
C24C C17C C14C 113.2(3) . . ?
C30C C17C C14C 109.6(3) . . ?
C18C C17C C14C 107.1(3) . . ?
C23C C18C C19C 118.1(2) . . ?
C23C C18C C17C 123.1(2) . . ?
C19C C18C C17C 118.8(2) . . ?
C20C C19C C18C 120.8(3) . . ?
C19C C20C C21C 121.0(3) . . ?
C22C C21C C20C 118.7(3) . . ?
C21C C22C C23C 120.7(2) . . ?
C18C C23C C22C 120.7(2) . . ?
C25C C24C C29C 115.3(3) . . ?
C25C C24C C17C 122.7(3) . . ?
C29C C24C C17C 121.7(3) . . ?
C26C C25C C24C 123.1(3) . . ?
C25C C26C C27C 120.7(2) . . ?
C28C C27C C26C 117.9(2) . . ?
C27C C28C C29C 121.2(2) . . ?
C28C C29C C24C 121.8(3) . . ?
C31C C30C C35C 117.5(2) . . ?
C31C C30C C17C 122.6(2) . . ?
C35C C30C C17C 119.9(3) . . ?
C32C C31C C30C 121.1(3) . . ?
C33C C32C C31C 120.5(3) . . ?
C32C C33C C34C 119.2(3) . . ?
C35C C34C C33C 120.2(2) . . ?
C34C C35C C30C 121.4(2) . . ?
C3E C2E C1C 118.2(17) . . ?
N4E C3E C2E 116(2) . . ?
C3E N4E C8E 135.9(17) . . ?
C3E N4E N5E 116.4(17) . . ?
C8E N4E N5E 107.3(7) . . ?
N6E N5E N4E 108.4(7) . . ?
N5E N6E C7E 107.8(7) . . ?
C8E C7E N6E 108.3(7) . . ?
C8E C7E C9E 128.5(15) . . ?
N6E C7E C9E 122.8(16) . . ?
C7E C8E N4E 107.9(7) . . ?
O10E C9E C7E 105.2(17) . . ?
C11E O10E C9E 111.9(17) . . ?
C12E C11E O10E 129(2) . . ?
C12E C11E C16E 119(2) . . ?
O10E C11E C16E 112.0(18) . . ?
C11E C12E C13E 120(3) . . ?
C14E C13E C12E 125(3) . . ?
C13E C14E C15E 114(3) . . ?
C13E C14E C17E 118(3) . . ?
C15E C14E C17E 126(2) . . ?
C16E C15E C14E 125(2) . . ?
C15E C16E C11E 116(2) . . ?
C30E C17E C18E 109(2) . . ?
C30E C17E C14E 108(2) . . ?
C18E C17E C14E 107.1(19) . . ?
C30E C17E C24E 117(2) . . ?
C18E C17E C24E 98.4(18) . . ?
C14E C17E C24E 115(2) . . ?
C23E C18E C19E 111(2) . . ?
C23E C18E C17E 127(2) . . ?
C19E C18E C17E 122(2) . . ?
C20E C19E C18E 126(2) . . ?
C19E C20E C21E 119(2) . . ?
C20E C21E C22E 113(2) . . ?
C23E C22E C21E 124(2) . . ?
C18E C23E C22E 125(2) . . ?
C29E C24E C25E 122(2) . . ?
C29E C24E C17E 126(2) . . ?
C25E C24E C17E 107.2(17) . . ?
C26E C25E C24E 117(2) . . ?
C25E C26E C27E 110(2) . . ?
C28E C27E C26E 136(3) . . ?
C27E C28E C29E 114(2) . . ?
C24E C29E C28E 119(2) . . ?
C35E C30E C17E 121(2) . . ?
C35E C30E C31E 115(2) . . ?
C17E C30E C31E 124(2) . . ?
C32E C31E C30E 121(2) . . ?
C31E C32E C33E 122(2) . . ?
C32E C33E C34E 121(2) . . ?
C33E C34E C35E 112(2) . . ?
C30E C35E C34E 129(2) . . ?
O9A Si1A O4A 109.39(8) . . ?
O9A Si1A O1A 109.68(8) . . ?
O4A Si1A O1A 109.20(8) . . ?
O9A Si1A C1C 108.24(9) . . ?
O4A Si1A C1C 110.92(9) . . ?
O1A Si1A C1C 109.39(9) . . ?
O10A Si2A O2A 109.05(8) . . ?
O10A Si2A O1A 108.63(8) . . ?
O2A Si2A O1A 109.03(8) . . ?
O10A Si2A C36A 112.05(9) . . ?
O2A Si2A C36A 108.46(9) . . ?
O1A Si2A C36A 109.57(9) . . ?
O11A Si3A O2A 108.70(8) . . ?
O11A Si3A O3A 109.34(8) . . ?
O2A Si3A O3A 108.68(8) . . ?
O11A Si3A C40A 109.24(9) . . ?
O2A Si3A C40A 111.64(9) . . ?
O3A Si3A C40A 109.21(9) . . ?
O12A Si4A O3A 109.58(8) . . ?
O12A Si4A O4A 109.03(8) . . ?
O3A Si4A O4A 108.40(8) . . ?
O12A Si4A C44A 108.36(9) . . ?
O3A Si4A C44A 109.45(9) . . ?
O4A Si4A C44A 112.01(9) . . ?
O5A Si5A O9A 108.33(8) . . ?
O5A Si5A O8A 108.45(8) . . ?
O9A Si5A O8A 108.54(8) . . ?
O5A Si5A C48A 109.40(10) . . ?
O9A Si5A C48A 109.80(10) . . ?
O8A Si5A C48A 112.23(9) . . ?
O5A Si6A O10A 109.70(8) . . ?
O5A Si6A O6A 108.46(8) . . ?
O10A Si6A O6A 108.72(8) . . ?
O5A Si6A C52A 109.31(9) . . ?
O10A Si6A C52A 107.84(9) . . ?
O6A Si6A C52A 112.77(9) . . ?
O11A Si7A O6A 108.66(8) . . ?
O11A Si7A O7A 108.75(8) . . ?
O6A Si7A O7A 109.39(8) . . ?
O11A Si7A C56A 110.90(9) . . ?
O6A Si7A C56A 109.27(9) . . ?
O7A Si7A C56A 109.85(9) . . ?
O12A Si8A O8A 108.49(8) . . ?
O12A Si8A O7A 108.73(8) . . ?
O8A Si8A O7A 109.39(8) . . ?
O12A Si8A C60A 111.81(9) . . ?
O8A Si8A C60A 109.08(9) . . ?
O7A Si8A C60A 109.31(9) . . ?
Si1A O1A Si2A 147.18(10) . . ?
Si3A O2A Si2A 145.89(10) . . ?
Si4A O3A Si3A 145.30(10) . . ?
Si1A O4A Si4A 143.96(10) . . ?
Si6A O5A Si5A 150.04(10) . . ?
Si7A O6A Si6A 145.13(10) . . ?
Si8A O7A Si7A 146.41(10) . . ?
Si8A O8A Si5A 144.30(10) . . ?
Si1A O9A Si5A 150.86(10) . . ?
Si2A O10A Si6A 149.86(10) . . ?
Si7A O11A Si3A 153.96(11) . . ?
Si4A O12A Si8A 154.40(10) . . ?
C37A C36A Si2A 117.40(15) . . ?
C38A C37A C39A 109.2(2) . . ?
C38A C37A C36A 110.90(19) . . ?
C39A C37A C36A 110.16(19) . . ?
C41A C40A Si3A 116.30(16) . . ?
C42A C41A C43A 110.1(2) . . ?
C42A C41A C40A 111.0(2) . . ?
C43A C41A C40A 111.1(2) . . ?
C45A C44A Si4A 117.42(14) . . ?
C46A C45A C47A 110.30(18) . . ?
C46A C45A C44A 110.26(18) . . ?
C47A C45A C44A 111.41(18) . . ?
C49A C48A Si5A 115.74(17) . . ?
C51A C49A C48A 112.9(3) . . ?
C51A C49A C50A 108.9(3) . . ?
C48A C49A C50A 108.9(2) . . ?
C53A C52A Si6A 117.51(15) . . ?
C54A C53A C55A 109.8(2) . . ?
C54A C53A C52A 110.74(19) . . ?
C55A C53A C52A 111.0(2) . . ?
C57A C56A Si7A 117.51(16) . . ?
C59A C57A C58A 117.2(3) . . ?
C59A C57A C56A 121.7(3) . . ?
C58A C57A C56A 113.0(2) . . ?
C58A C57A C69A 98.1(3) . . ?
C56A C57A C69A 100.9(3) . . ?
C61A C60A Si8A 117.29(15) . . ?
C62A C61A C63A 109.1(2) . . ?
C62A C61A C60A 110.79(19) . . ?
C63A C61A C60A 111.21(19) . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.063



