# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_nj177
_database_code_depnum_ccdc_archive 'CCDC 2277300'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_nj177               
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       5.77 eA-3  
RESPONSE: This residual density on the U1 is very likely due to absorption.
The crystals were quite small and rather aborsobing. The data were
- however - corrected for absorption. 
;
_vrf_PLAT084_nj177               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: This error is due to the weakness of the measured sample.
;
_vrf_PLAT342_nj177               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03857 Ang.  
RESPONSE: The weakness of the measured reflections may explain this low
bond precision.
;
_vrf_PLAT925_nj177               
;
PROBLEM: The Reported and Calculated Rho(max) Differ by .       2.49 eA-3  
RESPONSE: The highest peak obtained by SHELXL 2018/3 is 3.28 eA-3 and
it resides between the central oxygen and U2. Platon anyway reports value
on metal centers too. 
;
_vrf_PLAT971_nj177               
;
PROBLEM: Check Calcd Resid. Dens.  1.29A   From U1              3.42 eA-3  
RESPONSE: This residual density on the U1 is very likely due to absorption.
The crystals were quite small and rather aborsobing. The data were
- however - corrected for absorption.
;
_vrf_PLAT972_nj177               
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From U1             -3.18 eA-3  
RESPONSE: This residual density on the U1 is very likely due to absorption.
The crystals were quite small and rather aborsobing. The data were
- however - corrected for absorption.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H162 K O25 Si6 U2, C18 H36 K N2 O6'
_chemical_formula_sum            'C90 H198 K2 N2 O31 Si6 U2'
_chemical_formula_weight         2527.29

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'
K K 0.3868 1.0657 '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'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.1169(7)
_cell_length_b                   42.662(4)
_cell_length_c                   21.4737(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.007(7)
_cell_angle_gamma                90
_cell_volume                     12600.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.01(10)
_cell_measurement_reflns_used    4411
_cell_measurement_theta_min      3.7370
_cell_measurement_theta_max      72.6290

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             5224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.042
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -19 -9 0.0509
9 -5 -4 0.0313
1 19 9 0.0295
-9 5 3 0.0510
-1 -27 4 0.0214
1 27 -3 0.0180
_exptl_absorpt_coefficient_mu    8.844
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (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  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  27.00   1.00   10.00    --  -42.88  57.00-180.00   94
  2  ω    -87.00 -42.00   1.00   10.00    --  -42.88 125.00-120.00   45
  3  ω   -115.00 -18.00   1.00   10.00    --  -42.88 -57.00  30.00   97
  4  ω   -124.00 -87.00   1.00   10.00    --  -42.88 -99.00-180.00   37
  5  ω    -37.00  27.00   1.00   10.00    --  -42.88  37.00 -60.00   64
  6  ω     33.00  98.00   1.00   40.00    --  105.68 -94.00  90.00   65
  7  ω     47.00 103.00   1.00   40.00    --  105.68 -94.00 150.00   56
  8  ω     52.00 103.00   1.00   40.00    --  105.68 -30.00  30.00   51
  9  ω     32.00 115.00   1.00   40.00    --  105.68-125.00  30.00   83
 10  ω     92.00 119.00   1.00   40.00    --  105.68 -45.00 -60.00   27
 11  ω     36.00  96.00   1.00   40.00    --  105.68 -30.00-180.00   60
 12  ω     76.00 107.00   1.00   40.00    --  105.68 -94.00   0.00   31
 13  ω     78.00 178.00   1.00   40.00    --  105.68  30.00  90.00  100
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            61653
_diffrn_reflns_av_unetI/netI     0.2262
_diffrn_reflns_av_R_equivalents  0.1780
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.376
_diffrn_reflns_theta_max         74.876
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             23873
_reflns_number_gt                9876
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.1.3 (CCDC, 2019)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_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)+(0.1205P)²+27.0916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23873
_refine_ls_number_parameters     1252
_refine_ls_number_restraints     1262
_refine_ls_R_factor_all          0.2142
_refine_ls_R_factor_gt           0.1184
_refine_ls_wR_factor_ref         0.3568
_refine_ls_wR_factor_gt          0.2749
_refine_ls_goodness_of_fit_ref   1.027
_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
U1 U 0.50301(5) 0.41456(2) 0.75630(3) 0.0592(2) Uani 1 1 d . . . . .
U2 U 0.57043(5) 0.32214(2) 0.70337(3) 0.0557(2) Uani 1 1 d . . . . .
K1 K 0.7256(3) 0.38658(14) 0.6997(2) 0.0723(14) Uani 1 1 d . . . . .
Si1 Si 0.6652(4) 0.47202(17) 0.7559(3) 0.0619(15) Uani 1 1 d . . . . .
Si2 Si 0.4242(4) 0.40724(17) 0.9126(3) 0.0630(15) Uani 1 1 d . . . . .
Si3 Si 0.3029(4) 0.43113(16) 0.6128(3) 0.0581(15) Uani 1 1 d . . . . .
Si4 Si 0.3905(4) 0.25708(17) 0.6530(3) 0.0660(16) Uani 1 1 d . . . . .
Si5 Si 0.8109(4) 0.31951(18) 0.8208(3) 0.0639(16) Uani 1 1 d . . . . .
Si6 Si 0.6888(4) 0.33826(17) 0.5629(3) 0.0597(15) Uani 1 1 d . . . . .
O1 O 0.6594(10) 0.4349(4) 0.7535(7) 0.069(3) Uani 1 1 d . . . . .
O2 O 0.7062(11) 0.4870(4) 0.6991(8) 0.082(4) Uani 1 1 d . . . . .
O3 O 0.7310(12) 0.4870(4) 0.8213(7) 0.078(4) Uani 1 1 d . . . . .
O4 O 0.5514(9) 0.4802(4) 0.7457(7) 0.066(3) Uani 1 1 d . . . . .
O21 O 0.4617(10) 0.4150(3) 0.8509(7) 0.063(4) Uani 1 1 d . . . . .
O22 O 0.4219(10) 0.3691(4) 0.9296(7) 0.065(3) Uani 1 1 d . . . . .
O23 O 0.3150(9) 0.4190(3) 0.9125(7) 0.059(3) Uani 1 1 d . . . . .
O24 O 0.5042(10) 0.4220(4) 0.9731(7) 0.065(4) Uani 1 1 d . . . . .
O41 O 0.3721(10) 0.4240(4) 0.6804(7) 0.065(4) Uani 1 1 d . . . . .
O42 O 0.2434(10) 0.3999(4) 0.5794(7) 0.063(3) Uani 1 1 d . . . . .
O43 O 0.2268(9) 0.4580(4) 0.6254(7) 0.067(4) Uani 1 1 d . . . . .
O44 O 0.3551(10) 0.4453(4) 0.5588(7) 0.074(4) Uani 1 1 d . . . . .
O61 O 0.4570(9) 0.2835(4) 0.6915(8) 0.071(4) Uani 1 1 d . . . . .
O62 O 0.4570(14) 0.2306(5) 0.6257(10) 0.118(6) Uani 1 1 d . . . . .
O63 O 0.3266(15) 0.2390(6) 0.6908(9) 0.118(7) Uani 1 1 d . . . . .
O64 O 0.3264(11) 0.2711(4) 0.5884(7) 0.074(4) Uani 1 1 d . . . . .
O81 O 0.7093(10) 0.3127(4) 0.7750(7) 0.071(4) Uani 1 1 d . . . . .
O82 O 0.8943(9) 0.2938(4) 0.8162(7) 0.074(4) Uani 1 1 d . . . . .
O83 O 0.8573(10) 0.3522(4) 0.7958(7) 0.075(4) Uani 1 1 d . . . . .
O84 O 0.8082(11) 0.3214(4) 0.8962(7) 0.072(4) Uani 1 1 d . . . . .
O101 O 0.6413(9) 0.3329(4) 0.6253(7) 0.063(4) Uani 1 1 d . . . . .
O102 O 0.6121(11) 0.3413(4) 0.4949(6) 0.070(4) Uani 1 1 d . . . . .
O103 O 0.7625(10) 0.3106(4) 0.5533(7) 0.070(4) Uani 1 1 d . . . . .
O104 O 0.7454(11) 0.3721(4) 0.5756(7) 0.067(3) Uani 1 1 d . . . . .
O105 O 0.5462(10) 0.3689(3) 0.7296(6) 0.061(3) Uani 1 1 d . . . . .
C1 C 0.7992(16) 0.4994(6) 0.6936(12) 0.073(5) Uani 1 1 d . . . . .
C2 C 0.791(2) 0.5020(7) 0.6217(12) 0.100(9) Uani 1 1 d . . . . .
H2A H 0.766477 0.482198 0.601090 0.150 Uiso 1 1 calc R U . . .
H2B H 0.855106 0.506498 0.613530 0.150 Uiso 1 1 calc R U . . .
H2C H 0.745944 0.518980 0.604444 0.150 Uiso 1 1 calc R U . . .
C3 C 0.8772(19) 0.4771(7) 0.7222(12) 0.092(8) Uani 1 1 d . . . . .
H3A H 0.891899 0.479182 0.768875 0.138 Uiso 1 1 calc R U . . .
H3B H 0.935668 0.481709 0.706483 0.138 Uiso 1 1 calc R U . . .
H3C H 0.855674 0.455639 0.710336 0.138 Uiso 1 1 calc R U . . .
C4 C 0.8137(18) 0.5316(6) 0.7258(14) 0.091(7) Uani 1 1 d . . . . .
H4A H 0.763321 0.545967 0.703465 0.137 Uiso 1 1 calc R U . . .
H4B H 0.877917 0.539740 0.724027 0.137 Uiso 1 1 calc R U . . .
H4C H 0.809191 0.529565 0.770492 0.137 Uiso 1 1 calc R U . . .
C5 C 0.7429(19) 0.4788(7) 0.8885(11) 0.081(6) Uani 1 1 d . . . . .
C6 C 0.803(3) 0.4488(9) 0.8984(15) 0.151(13) Uani 1 1 d . . . . .
H6A H 0.767230 0.432048 0.871714 0.227 Uiso 1 1 calc R U . . .
H6B H 0.815180 0.442553 0.943423 0.227 Uiso 1 1 calc R U . . .
H6C H 0.865004 0.452381 0.886341 0.227 Uiso 1 1 calc R U . . .
C7 C 0.649(2) 0.4757(9) 0.9079(14) 0.132(12) Uani 1 1 d . . . . .
H7A H 0.612600 0.495297 0.898685 0.198 Uiso 1 1 calc R U . . .
H7B H 0.661671 0.471308 0.953848 0.198 Uiso 1 1 calc R U . . .
H7C H 0.611717 0.458494 0.884150 0.198 Uiso 1 1 calc R U . . .
C8 C 0.802(2) 0.5048(8) 0.9245(13) 0.122(11) Uani 1 1 d . . . . .
H8A H 0.864362 0.506101 0.912282 0.183 Uiso 1 1 calc R U . . .
H8B H 0.812657 0.500705 0.970527 0.183 Uiso 1 1 calc R U . . .
H8C H 0.766602 0.524631 0.914476 0.183 Uiso 1 1 calc R U . . .
C9 C 0.4943(18) 0.5102(7) 0.7314(12) 0.076(5) Uani 1 1 d . . . . .
C10 C 0.4023(16) 0.5055(6) 0.7506(14) 0.085(8) Uani 1 1 d . . . . .
H10A H 0.369369 0.486985 0.728951 0.128 Uiso 1 1 calc R U . . .
H10B H 0.360920 0.523983 0.738738 0.128 Uiso 1 1 calc R U . . .
H10C H 0.415057 0.502456 0.796971 0.128 Uiso 1 1 calc R U . . .
C11 C 0.5544(17) 0.5367(6) 0.7634(12) 0.082(6) Uani 1 1 d . . . . .
H11A H 0.568738 0.533643 0.809850 0.123 Uiso 1 1 calc R U . . .
H11B H 0.518732 0.556411 0.752631 0.123 Uiso 1 1 calc R U . . .
H11C H 0.615422 0.537613 0.748951 0.123 Uiso 1 1 calc R U . . .
C12 C 0.4791(18) 0.5142(8) 0.6573(12) 0.097(8) Uani 1 1 d . . . . .
H12A H 0.542404 0.516306 0.646146 0.145 Uiso 1 1 calc R U . . .
H12B H 0.440191 0.533066 0.643626 0.145 Uiso 1 1 calc R U . . .
H12C H 0.445080 0.495844 0.635647 0.145 Uiso 1 1 calc R U . . .
C21 C 0.3469(15) 0.3470(6) 0.9028(11) 0.063(5) Uani 1 1 d . . . . .
C22 C 0.4012(19) 0.3151(6) 0.9125(14) 0.091(8) Uani 1 1 d . . . . .
H22A H 0.453379 0.315246 0.889159 0.137 Uiso 1 1 calc R U . . .
H22B H 0.355383 0.298193 0.896252 0.137 Uiso 1 1 calc R U . . .
H22C H 0.428947 0.311856 0.958096 0.137 Uiso 1 1 calc R U . . .
C23 C 0.3127(18) 0.3530(6) 0.8290(11) 0.079(7) Uani 1 1 d . . . . .
H23A H 0.291675 0.374880 0.821572 0.119 Uiso 1 1 calc R U . . .
H23B H 0.258272 0.339055 0.811093 0.119 Uiso 1 1 calc R U . . .
H23C H 0.366634 0.348926 0.808372 0.119 Uiso 1 1 calc R U . . .
C24 C 0.2658(17) 0.3477(7) 0.9338(13) 0.084(7) Uani 1 1 d . . . . .
H24A H 0.286560 0.339545 0.977368 0.126 Uiso 1 1 calc R U . . .
H24B H 0.212875 0.334673 0.909609 0.126 Uiso 1 1 calc R U . . .
H24C H 0.242901 0.369314 0.935212 0.126 Uiso 1 1 calc R U . . .
C25 C 0.2671(16) 0.4480(5) 0.8862(11) 0.064(5) Uani 1 1 d . . . . .
C26 C 0.3339(18) 0.4760(6) 0.9053(10) 0.075(6) Uani 1 1 d . . . . .
H26A H 0.350165 0.478027 0.952000 0.113 Uiso 1 1 calc R U . . .
H26B H 0.300878 0.495112 0.886354 0.113 Uiso 1 1 calc R U . . .
H26C H 0.393546 0.473004 0.889991 0.113 Uiso 1 1 calc R U . . .
C27 C 0.2303(15) 0.4463(6) 0.8138(10) 0.074(7) Uani 1 1 d . . . . .
H27A H 0.284710 0.441720 0.793903 0.111 Uiso 1 1 calc R U . . .
H27B H 0.201171 0.466488 0.797958 0.111 Uiso 1 1 calc R U . . .
H27C H 0.181308 0.429753 0.803142 0.111 Uiso 1 1 calc R U . . .
C28 C 0.1803(16) 0.4498(6) 0.9186(12) 0.076(7) Uani 1 1 d . . . . .
H28A H 0.144101 0.430059 0.912019 0.113 Uiso 1 1 calc R U . . .
H28B H 0.137435 0.467092 0.899953 0.113 Uiso 1 1 calc R U . . .
H28C H 0.204228 0.453490 0.964547 0.113 Uiso 1 1 calc R U . . .
C29 C 0.5188(19) 0.4176(7) 1.0417(12) 0.078(6) Uani 1 1 d . . . . .
C30 C 0.570(2) 0.4485(7) 1.0721(13) 0.104(9) Uani 1 1 d . . . . .
H30A H 0.630886 0.451446 1.058248 0.156 Uiso 1 1 calc R U . . .
H30B H 0.583730 0.446905 1.118800 0.156 Uiso 1 1 calc R U . . .
H30C H 0.526958 0.466442 1.058199 0.156 Uiso 1 1 calc R U . . .
C31 C 0.590(2) 0.3918(7) 1.0608(11) 0.097(8) Uani 1 1 d . . . . .
H31A H 0.564620 0.372554 1.038024 0.145 Uiso 1 1 calc R U . . .
H31B H 0.600817 0.388280 1.106943 0.145 Uiso 1 1 calc R U . . .
H31C H 0.651648 0.397446 1.049949 0.145 Uiso 1 1 calc R U . . .
C32 C 0.4260(18) 0.4130(7) 1.0638(12) 0.095(9) Uani 1 1 d . . . . .
H32A H 0.380279 0.429823 1.046828 0.143 Uiso 1 1 calc R U . . .
H32B H 0.439983 0.413365 1.110639 0.143 Uiso 1 1 calc R U . . .
H32C H 0.397211 0.392713 1.048453 0.143 Uiso 1 1 calc R U . . .
C41 C 0.2057(17) 0.3741(6) 0.6087(11) 0.070(5) Uani 1 1 d . . . . .
C42 C 0.2849(19) 0.3500(6) 0.6303(13) 0.088(7) Uani 1 1 d . . . . .
H42A H 0.310086 0.343070 0.593613 0.133 Uiso 1 1 calc R U . . .
H42B H 0.258125 0.331910 0.648810 0.133 Uiso 1 1 calc R U . . .
H42C H 0.337743 0.359245 0.662570 0.133 Uiso 1 1 calc R U . . .
C43 C 0.1229(18) 0.3607(6) 0.5557(11) 0.086(8) Uani 1 1 d . . . . .
H43A H 0.085242 0.377997 0.532190 0.129 Uiso 1 1 calc R U . . .
H43B H 0.080197 0.347629 0.575074 0.129 Uiso 1 1 calc R U . . .
H43C H 0.150684 0.347999 0.526216 0.129 Uiso 1 1 calc R U . . .
C44 C 0.1639(17) 0.3848(7) 0.6633(12) 0.089(7) Uani 1 1 d . . . . .
H44A H 0.215699 0.393719 0.696836 0.134 Uiso 1 1 calc R U . . .
H44B H 0.134485 0.366945 0.680526 0.134 Uiso 1 1 calc R U . . .
H44C H 0.114192 0.400812 0.648231 0.134 Uiso 1 1 calc R U . . .
C45 C 0.1553(13) 0.4751(5) 0.5819(11) 0.061(5) Uani 1 1 d . . . . .
C46 C 0.1076(16) 0.4561(6) 0.5213(10) 0.076(6) Uani 1 1 d . . . . .
H46A H 0.155682 0.452309 0.495642 0.114 Uiso 1 1 calc R U . . .
H46B H 0.052828 0.467987 0.496025 0.114 Uiso 1 1 calc R U . . .
H46C H 0.084127 0.436022 0.534108 0.114 Uiso 1 1 calc R U . . .
C47 C 0.0776(16) 0.4827(7) 0.6185(12) 0.085(7) Uani 1 1 d . . . . .
H47A H 0.039278 0.463801 0.621548 0.127 Uiso 1 1 calc R U . . .
H47B H 0.034775 0.499148 0.596099 0.127 Uiso 1 1 calc R U . . .
H47C H 0.108654 0.489916 0.661602 0.127 Uiso 1 1 calc R U . . .
C48 C 0.201(2) 0.5052(7) 0.5646(14) 0.101(8) Uani 1 1 d . . . . .
H48A H 0.233993 0.516036 0.603852 0.152 Uiso 1 1 calc R U . . .
H48B H 0.150355 0.518869 0.539977 0.152 Uiso 1 1 calc R U . . .
H48C H 0.248407 0.500236 0.539027 0.152 Uiso 1 1 calc R U . . .
C49 C 0.4259(17) 0.4317(7) 0.5297(13) 0.083(6) Uani 1 1 d . . . . .
C50 C 0.479(2) 0.4579(7) 0.5060(15) 0.107(9) Uani 1 1 d . . . . .
H50A H 0.432658 0.474123 0.486477 0.161 Uiso 1 1 calc R U . . .
H50B H 0.512739 0.449786 0.474137 0.161 Uiso 1 1 calc R U . . .
H50C H 0.526700 0.466932 0.541881 0.161 Uiso 1 1 calc R U . . .
C51 C 0.492(2) 0.4091(9) 0.5685(15) 0.159(16) Uani 1 1 d . . . . .
H51A H 0.543924 0.420395 0.598228 0.238 Uiso 1 1 calc R U . . .
H51B H 0.521107 0.395805 0.540504 0.238 Uiso 1 1 calc R U . . .
H51C H 0.456184 0.396050 0.592740 0.238 Uiso 1 1 calc R U . . .
C52 C 0.365(2) 0.4152(8) 0.4688(15) 0.120(10) Uani 1 1 d . . . . .
H52A H 0.337139 0.395814 0.481196 0.180 Uiso 1 1 calc R U . . .
H52B H 0.407405 0.410326 0.439659 0.180 Uiso 1 1 calc R U . . .
H52C H 0.312750 0.429196 0.447394 0.180 Uiso 1 1 calc R U . . .
C61 C 0.517(2) 0.2076(8) 0.6538(16) 0.097(7) Uani 1 1 d . . . . .
C62 C 0.5892(17) 0.2189(7) 0.7136(12) 0.089(7) Uani 1 1 d . . . . .
H62A H 0.615634 0.239288 0.705008 0.133 Uiso 1 1 calc R U . . .
H62B H 0.642354 0.203691 0.725074 0.133 Uiso 1 1 calc R U . . .
H62C H 0.556318 0.220944 0.748978 0.133 Uiso 1 1 calc R U . . .
C63 C 0.5779(17) 0.2010(9) 0.6023(15) 0.129(11) Uani 1 1 d . . . . .
H63A H 0.534108 0.195332 0.561619 0.194 Uiso 1 1 calc R U . . .
H63B H 0.623290 0.183747 0.616780 0.194 Uiso 1 1 calc R U . . .
H63C H 0.614512 0.219890 0.596343 0.194 Uiso 1 1 calc R U . . .
C64 C 0.472(2) 0.1775(8) 0.6637(17) 0.125(11) Uani 1 1 d . . . . .
H64A H 0.417841 0.181067 0.684632 0.187 Uiso 1 1 calc R U . . .
H64B H 0.520440 0.163972 0.690783 0.187 Uiso 1 1 calc R U . . .
H64C H 0.447372 0.167255 0.622344 0.187 Uiso 1 1 calc R U . . .
C65 C 0.2980(18) 0.2427(6) 0.7496(12) 0.074(6) Uani 1 1 d . . . . .
C66 C 0.389(2) 0.2458(7) 0.8062(12) 0.105(10) Uani 1 1 d . . . . .
H66A H 0.447424 0.239271 0.791983 0.157 Uiso 1 1 calc R U . . .
H66B H 0.380915 0.232524 0.841804 0.157 Uiso 1 1 calc R U . . .
H66C H 0.396489 0.267731 0.820399 0.157 Uiso 1 1 calc R U . . .
C67 C 0.233(2) 0.2158(7) 0.7570(16) 0.121(11) Uani 1 1 d . . . . .
H67A H 0.168000 0.219519 0.730729 0.182 Uiso 1 1 calc R U . . .
H67B H 0.229995 0.213952 0.801989 0.182 Uiso 1 1 calc R U . . .
H67C H 0.259643 0.196413 0.743295 0.182 Uiso 1 1 calc R U . . .
C68 C 0.243(2) 0.2740(8) 0.7487(17) 0.137(12) Uani 1 1 d . . . . .
H68A H 0.283206 0.291166 0.738881 0.206 Uiso 1 1 calc R U . . .
H68B H 0.228386 0.277588 0.790715 0.206 Uiso 1 1 calc R U . . .
H68C H 0.181995 0.273087 0.716094 0.206 Uiso 1 1 calc R U . . .
C69 C 0.2464(16) 0.2584(6) 0.5397(11) 0.072(5) Uani 1 1 d . . . . .
C70 C 0.244(2) 0.2761(9) 0.4814(13) 0.128(11) Uani 1 1 d . . . . .
H70A H 0.242995 0.298614 0.490722 0.191 Uiso 1 1 calc R U . . .
H70B H 0.185244 0.270579 0.449261 0.191 Uiso 1 1 calc R U . . .
H70C H 0.301558 0.271175 0.465105 0.191 Uiso 1 1 calc R U . . .
C71 C 0.2555(17) 0.2232(6) 0.5332(14) 0.099(9) Uani 1 1 d . . . . .
H71A H 0.307928 0.218585 0.511542 0.149 Uiso 1 1 calc R U . . .
H71B H 0.194120 0.214758 0.508196 0.149 Uiso 1 1 calc R U . . .
H71C H 0.270233 0.213621 0.575778 0.149 Uiso 1 1 calc R U . . .
C72 C 0.1536(17) 0.2648(7) 0.5657(15) 0.103(9) Uani 1 1 d . . . . .
H72A H 0.160342 0.254743 0.607425 0.155 Uiso 1 1 calc R U . . .
H72B H 0.096554 0.256334 0.535741 0.155 Uiso 1 1 calc R U . . .
H72C H 0.145685 0.287482 0.570108 0.155 Uiso 1 1 calc R U . . .
C81 C 0.9097(17) 0.2617(8) 0.8417(13) 0.087(6) Uani 1 1 d . . . . .
C82 C 0.9628(18) 0.2648(8) 0.9128(12) 0.102(9) Uani 1 1 d . . . . .
H82A H 1.026959 0.274251 0.915684 0.154 Uiso 1 1 calc R U . . .
H82B H 0.970540 0.244045 0.932767 0.154 Uiso 1 1 calc R U . . .
H82C H 0.924581 0.278201 0.935063 0.154 Uiso 1 1 calc R U . . .
C83 C 0.981(2) 0.2486(8) 0.8071(15) 0.120(11) Uani 1 1 d . . . . .
H83A H 0.955451 0.250825 0.760949 0.180 Uiso 1 1 calc R U . . .
H83B H 0.991832 0.226366 0.817806 0.180 Uiso 1 1 calc R U . . .
H83C H 1.042544 0.260011 0.819757 0.180 Uiso 1 1 calc R U . . .
C84 C 0.8196(19) 0.2432(8) 0.8353(16) 0.122(11) Uani 1 1 d . . . . .
H84A H 0.781838 0.251376 0.864864 0.184 Uiso 1 1 calc R U . . .
H84B H 0.836002 0.221224 0.845271 0.184 Uiso 1 1 calc R U . . .
H84C H 0.780948 0.244903 0.791327 0.184 Uiso 1 1 calc R U . . .
C85 C 0.9470(16) 0.3681(6) 0.8192(11) 0.068(5) Uani 1 1 d . . . . .
C86 C 0.941(2) 0.3991(7) 0.7890(15) 0.114(10) Uani 1 1 d . . . . .
H86A H 0.930747 0.396641 0.742549 0.171 Uiso 1 1 calc R U . . .
H86C H 1.001920 0.410544 0.805165 0.171 Uiso 1 1 calc R U . . .
H86B H 0.886816 0.410889 0.798985 0.171 Uiso 1 1 calc R U . . .
C87 C 0.9726(18) 0.3693(7) 0.8917(11) 0.095(8) Uani 1 1 d . . . . .
H87A H 0.923568 0.381650 0.906742 0.142 Uiso 1 1 calc R U . . .
H87B H 1.036539 0.379108 0.906360 0.142 Uiso 1 1 calc R U . . .
H87C H 0.974203 0.347986 0.908835 0.142 Uiso 1 1 calc R U . . .
C88 C 1.0273(18) 0.3483(7) 0.7984(14) 0.101(8) Uani 1 1 d . . . . .
H88A H 1.022295 0.326403 0.811224 0.151 Uiso 1 1 calc R U . . .
H88B H 1.091501 0.356535 0.819128 0.151 Uiso 1 1 calc R U . . .
H88C H 1.018760 0.349443 0.751934 0.151 Uiso 1 1 calc R U . . .
C89 C 0.7357(18) 0.3287(8) 0.9296(12) 0.096(7) Uani 1 1 d . . . . .
C90 C 0.785(2) 0.3356(9) 0.9972(12) 0.128(12) Uani 1 1 d . . . . .
H90A H 0.815455 0.316432 1.017541 0.192 Uiso 1 1 calc R U . . .
H90B H 0.736793 0.343114 1.020235 0.192 Uiso 1 1 calc R U . . .
H90C H 0.834624 0.351700 0.998156 0.192 Uiso 1 1 calc R U . . .
C91 C 0.6638(18) 0.3002(9) 0.9227(17) 0.137(12) Uani 1 1 d . . . . .
H91A H 0.635357 0.296412 0.877332 0.205 Uiso 1 1 calc R U . . .
H91B H 0.611875 0.304935 0.944857 0.205 Uiso 1 1 calc R U . . .
H91C H 0.699153 0.281502 0.941604 0.205 Uiso 1 1 calc R U . . .
C92 C 0.6779(19) 0.3564(8) 0.9011(11) 0.109(9) Uani 1 1 d . . . . .
H92A H 0.720865 0.374662 0.903513 0.163 Uiso 1 1 calc R U . . .
H92B H 0.627497 0.360806 0.924619 0.163 Uiso 1 1 calc R U . . .
H92C H 0.647416 0.352075 0.856220 0.163 Uiso 1 1 calc R U . . .
C101 C 0.559(2) 0.3175(8) 0.4524(13) 0.094(7) Uani 1 1 d . . . . .
C102 C 0.465(2) 0.3338(8) 0.4176(17) 0.135(12) Uani 1 1 d . . . . .
H10D H 0.427331 0.339912 0.448563 0.202 Uiso 1 1 calc R U . . .
H10E H 0.427079 0.319415 0.386111 0.202 Uiso 1 1 calc R U . . .
H10F H 0.481807 0.352509 0.395713 0.202 Uiso 1 1 calc R U . . .
C103 C 0.533(2) 0.2900(8) 0.4917(14) 0.115(10) Uani 1 1 d . . . . .
H10G H 0.592664 0.280997 0.517937 0.173 Uiso 1 1 calc R U . . .
H10H H 0.498252 0.273863 0.462786 0.173 Uiso 1 1 calc R U . . .
H10I H 0.491391 0.297477 0.519509 0.173 Uiso 1 1 calc R U . . .
C104 C 0.623(2) 0.3071(8) 0.4077(13) 0.119(10) Uani 1 1 d . . . . .
H10J H 0.649999 0.325581 0.390831 0.178 Uiso 1 1 calc R U . . .
H10K H 0.584208 0.294962 0.372273 0.178 Uiso 1 1 calc R U . . .
H10L H 0.676289 0.294051 0.431416 0.178 Uiso 1 1 calc R U . . .
C105 C 0.8320(13) 0.2931(6) 0.5997(9) 0.057(4) Uani 1 1 d . . . . .
C106 C 0.7780(18) 0.2674(7) 0.6288(14) 0.100(9) Uani 1 1 d . . . . .
H10M H 0.733824 0.277242 0.652285 0.150 Uiso 1 1 calc R U . . .
H10N H 0.825351 0.254415 0.658058 0.150 Uiso 1 1 calc R U . . .
H10O H 0.740563 0.254299 0.594480 0.150 Uiso 1 1 calc R U . . .
C107 C 0.896(2) 0.2768(7) 0.5587(12) 0.102(9) Uani 1 1 d . . . . .
H10P H 0.854627 0.267795 0.520128 0.153 Uiso 1 1 calc R U . . .
H10Q H 0.934803 0.260054 0.583760 0.153 Uiso 1 1 calc R U . . .
H10R H 0.940303 0.292230 0.546427 0.153 Uiso 1 1 calc R U . . .
C108 C 0.8940(19) 0.3137(7) 0.6495(13) 0.102(9) Uani 1 1 d . . . . .
H10S H 0.930232 0.328510 0.628760 0.154 Uiso 1 1 calc R U . . .
H10T H 0.939725 0.300738 0.679892 0.154 Uiso 1 1 calc R U . . .
H10U H 0.852403 0.325383 0.672292 0.154 Uiso 1 1 calc R U . . .
C109 C 0.7932(16) 0.3887(6) 0.5333(10) 0.066(5) Uani 1 1 d . . . . .
C110 C 0.7180(19) 0.4086(7) 0.4877(14) 0.096(8) Uani 1 1 d . . . . .
H11D H 0.672559 0.394887 0.458825 0.144 Uiso 1 1 calc R U . . .
H11E H 0.751078 0.422285 0.462588 0.144 Uiso 1 1 calc R U . . .
H11F H 0.682090 0.421514 0.512372 0.144 Uiso 1 1 calc R U . . .
C111 C 0.8685(18) 0.4097(7) 0.5751(12) 0.091(8) Uani 1 1 d . . . . .
H11G H 0.835917 0.424576 0.598060 0.137 Uiso 1 1 calc R U . . .
H11H H 0.904378 0.421209 0.548304 0.137 Uiso 1 1 calc R U . . .
H11I H 0.913844 0.396782 0.605938 0.137 Uiso 1 1 calc R U . . .
C112 C 0.8440(18) 0.3676(7) 0.4954(12) 0.088(7) Uani 1 1 d . . . . .
H11J H 0.893202 0.355175 0.524672 0.131 Uiso 1 1 calc R U . . .
H11K H 0.875501 0.380231 0.467762 0.131 Uiso 1 1 calc R U . . .
H11L H 0.796511 0.353474 0.469053 0.131 Uiso 1 1 calc R U . . .
K2 K 0.0212(3) 0.38705(13) 0.2046(2) 0.0665(13) Uani 1 1 d . . . . .
O121 O 0.2165(12) 0.3720(4) 0.2381(8) 0.081(4) Uani 1 1 d . . . . .
O122 O 0.1196(15) 0.3911(4) 0.3340(8) 0.090(5) Uani 1 1 d . . . . .
O123 O -0.1113(12) 0.3425(4) 0.2335(8) 0.082(4) Uani 1 1 d . . . . .
O124 O -0.0232(11) 0.3338(4) 0.1275(7) 0.071(4) Uani 1 1 d . . . . .
O125 O -0.1039(12) 0.4399(4) 0.1909(8) 0.083(4) Uani 1 1 d . . . . .
O126 O 0.0195(11) 0.4308(4) 0.1054(7) 0.072(4) Uani 1 1 d . . . . .
N1 N 0.1315(12) 0.3735(4) 0.1020(8) 0.059(3) Uani 1 1 d . . . . .
N2 N -0.0929(18) 0.4018(6) 0.3058(10) 0.092(5) Uani 1 1 d . . . . .
C121 C 0.2308(15) 0.3631(7) 0.1312(11) 0.075(6) Uani 1 1 d . . . . .
H12D H 0.272653 0.366896 0.100680 0.090 Uiso 1 1 calc R U . . .
H12E H 0.229957 0.340233 0.138951 0.090 Uiso 1 1 calc R U . . .
C122 C 0.2736(16) 0.3789(7) 0.1918(12) 0.081(7) Uani 1 1 d . . . . .
H12F H 0.341254 0.371661 0.207924 0.097 Uiso 1 1 calc R U . . .
H12G H 0.274932 0.401857 0.184779 0.097 Uiso 1 1 calc R U . . .
C123 C 0.264(2) 0.3769(7) 0.3028(12) 0.094(8) Uani 1 1 d . . . . .
H12H H 0.286792 0.398891 0.308518 0.113 Uiso 1 1 calc R U . . .
H12I H 0.321682 0.363091 0.313854 0.113 Uiso 1 1 calc R U . . .
C124 C 0.201(2) 0.3706(8) 0.3458(11) 0.105(9) Uani 1 1 d . . . . .
H12J H 0.177616 0.348608 0.340130 0.126 Uiso 1 1 calc R U . . .
H12K H 0.237541 0.373115 0.390499 0.126 Uiso 1 1 calc R U . . .
C125 C 0.067(2) 0.3903(7) 0.3824(13) 0.100(7) Uani 1 1 d . . . . .
H12L H 0.108915 0.396984 0.423590 0.120 Uiso 1 1 calc R U . . .
H12M H 0.044324 0.368644 0.387549 0.120 Uiso 1 1 calc R U . . .
C126 C -0.020(2) 0.4120(7) 0.3646(13) 0.100(7) Uani 1 1 d . . . . .
H12N H -0.052208 0.413136 0.400914 0.120 Uiso 1 1 calc R U . . .
H12O H 0.003597 0.433251 0.357510 0.120 Uiso 1 1 calc R U . . .
C127 C -0.144(3) 0.3737(7) 0.3189(15) 0.118(10) Uani 1 1 d . . . . .
H12P H -0.195726 0.379889 0.340483 0.142 Uiso 1 1 calc R U . . .
H12Q H -0.097163 0.360333 0.349032 0.142 Uiso 1 1 calc R U . . .
C128 C -0.188(2) 0.3544(7) 0.2607(15) 0.106(10) Uani 1 1 d . . . . .
H12R H -0.225783 0.336741 0.273032 0.127 Uiso 1 1 calc R U . . .
H12S H -0.232794 0.367477 0.229080 0.127 Uiso 1 1 calc R U . . .
C129 C -0.1491(18) 0.3224(6) 0.1811(10) 0.077(6) Uani 1 1 d . . . . .
H12T H -0.193870 0.334205 0.147060 0.092 Uiso 1 1 calc R U . . .
H12U H -0.185860 0.305021 0.195116 0.092 Uiso 1 1 calc R U . . .
C130 C -0.0656(17) 0.3093(6) 0.1555(12) 0.076(6) Uani 1 1 d . . . . .
H13A H -0.016624 0.299810 0.190725 0.092 Uiso 1 1 calc R U . . .
H13B H -0.089747 0.292886 0.123305 0.092 Uiso 1 1 calc R U . . .
C131 C 0.0464(16) 0.3235(6) 0.0937(10) 0.066(5) Uani 1 1 d . . . . .
H13C H 0.016722 0.307359 0.062108 0.080 Uiso 1 1 calc R U . . .
H13D H 0.101866 0.313712 0.123984 0.080 Uiso 1 1 calc R U . . .
C132 C 0.0818(17) 0.3492(6) 0.0607(11) 0.071(6) Uani 1 1 d . . . . .
H13E H 0.126566 0.340678 0.035497 0.085 Uiso 1 1 calc R U . . .
H13F H 0.025903 0.358698 0.030336 0.085 Uiso 1 1 calc R U . . .
C133 C -0.164(2) 0.4274(8) 0.2822(14) 0.104(7) Uani 1 1 d . . . . .
H13G H -0.221887 0.418317 0.252840 0.124 Uiso 1 1 calc R U . . .
H13H H -0.185900 0.436621 0.318946 0.124 Uiso 1 1 calc R U . . .
C134 C -0.123(2) 0.4528(7) 0.2482(15) 0.102(8) Uani 1 1 d . . . . .
H13I H -0.170632 0.470204 0.237668 0.123 Uiso 1 1 calc R U . . .
H13J H -0.062782 0.461043 0.275742 0.123 Uiso 1 1 calc R U . . .
C135 C -0.0877(19) 0.4628(7) 0.1479(13) 0.087(7) Uani 1 1 d . . . . .
H13K H -0.032520 0.476169 0.169115 0.105 Uiso 1 1 calc R U . . .
H13L H -0.146003 0.476271 0.135886 0.105 Uiso 1 1 calc R U . . .
C136 C -0.0666(17) 0.4495(7) 0.0911(12) 0.085(7) Uani 1 1 d . . . . .
H13M H -0.122100 0.436331 0.069470 0.102 Uiso 1 1 calc R U . . .
H13N H -0.058530 0.466544 0.061534 0.102 Uiso 1 1 calc R U . . .
C137 C 0.0437(17) 0.4200(6) 0.0479(12) 0.073(5) Uani 1 1 d . . . . .
H13O H 0.048402 0.437886 0.019442 0.087 Uiso 1 1 calc R U . . .
H13P H -0.007278 0.405522 0.024936 0.087 Uiso 1 1 calc R U . . .
C138 C 0.1403(16) 0.4031(6) 0.0659(12) 0.074(6) Uani 1 1 d . . . . .
H13Q H 0.163082 0.397966 0.026766 0.089 Uiso 1 1 calc R U . . .
H13R H 0.189150 0.417004 0.092736 0.089 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
U1 O105 2.155(12) . ?
U1 O41 2.209(14) . ?
U1 O21 2.236(13) . ?
U1 O1 2.386(14) . ?
U1 O4 2.901(16) . ?
U1 Si1 3.356(6) . ?
U1 K1 3.807(5) . ?
U2 O105 2.123(13) . ?
U2 O101 2.184(13) . ?
U2 O81 2.239(13) . ?
U2 O61 2.272(13) . ?
U2 K1 3.527(5) . ?
K1 O1 2.635(17) . ?
K1 O104 2.810(15) . ?
K1 O105 2.851(15) . ?
K1 O83 2.853(17) . ?
K1 O101 2.892(16) . ?
K1 Si6 3.531(8) . ?
K1 Si5 3.871(9) . ?
Si1 O1 1.585(18) . ?
Si1 O2 1.597(16) . ?
Si1 O4 1.611(14) . ?
Si1 O3 1.631(16) . ?
Si2 O21 1.570(14) . ?
Si2 O23 1.620(14) . ?
Si2 O24 1.642(16) . ?
Si2 O22 1.667(17) . ?
Si3 O41 1.585(14) . ?
Si3 O44 1.625(16) . ?
Si3 O43 1.634(15) . ?
Si3 O42 1.649(16) . ?
Si4 O63 1.550(19) . ?
Si4 O61 1.577(15) . ?
Si4 O64 1.592(16) . ?
Si4 O62 1.66(2) . ?
Si5 O81 1.572(15) . ?
Si5 O82 1.627(16) . ?
Si5 O84 1.630(16) . ?
Si5 O83 1.678(18) . ?
Si6 O103 1.615(16) . ?
Si6 O102 1.616(14) . ?
Si6 O104 1.643(17) . ?
Si6 O101 1.645(14) . ?
O2 C1 1.44(3) . ?
O3 C5 1.46(3) . ?
O4 C9 1.51(3) . ?
O22 C21 1.44(3) . ?
O23 C25 1.46(3) . ?
O24 C29 1.45(3) . ?
O42 C41 1.43(3) . ?
O43 C45 1.42(2) . ?
O44 C49 1.42(3) . ?
O62 C61 1.35(3) . ?
O63 C65 1.42(3) . ?
O64 C69 1.46(2) . ?
O82 C81 1.47(3) . ?
O83 C85 1.43(3) . ?
O84 C89 1.41(3) . ?
O102 C101 1.46(3) . ?
O103 C105 1.44(2) . ?
O104 C109 1.44(2) . ?
C1 C3 1.48(3) . ?
C1 C2 1.52(3) . ?
C1 C4 1.53(4) . ?
C5 C7 1.48(3) . ?
C5 C8 1.49(4) . ?
C5 C6 1.52(4) . ?
C9 C10 1.46(3) . ?
C9 C11 1.49(3) . ?
C9 C12 1.57(3) . ?
C21 C24 1.45(3) . ?
C21 C22 1.55(3) . ?
C21 C23 1.57(3) . ?
C25 C26 1.52(3) . ?
C25 C27 1.53(3) . ?
C25 C28 1.54(3) . ?
C29 C31 1.49(4) . ?
C29 C32 1.50(3) . ?
C29 C30 1.57(3) . ?
C41 C44 1.50(3) . ?
C41 C42 1.51(3) . ?
C41 C43 1.55(3) . ?
C45 C48 1.52(3) . ?
C45 C47 1.52(3) . ?
C45 C46 1.55(3) . ?
C49 C51 1.47(4) . ?
C49 C50 1.50(4) . ?
C49 C52 1.56(4) . ?
C61 C64 1.47(4) . ?
C61 C62 1.53(4) . ?
C61 C63 1.58(4) . ?
C65 C67 1.50(3) . ?
C65 C68 1.54(4) . ?
C65 C66 1.57(3) . ?
C69 C70 1.46(4) . ?
C69 C71 1.51(3) . ?
C69 C72 1.56(3) . ?
C81 C84 1.47(4) . ?
C81 C83 1.49(3) . ?
C81 C82 1.55(3) . ?
C85 C86 1.47(4) . ?
C85 C87 1.52(3) . ?
C85 C88 1.56(3) . ?
C89 C92 1.49(4) . ?
C89 C90 1.49(3) . ?
C89 C91 1.57(4) . ?
C101 C104 1.53(4) . ?
C101 C102 1.53(4) . ?
C101 C103 1.54(4) . ?
C105 C108 1.50(3) . ?
C105 C106 1.54(3) . ?
C105 C107 1.57(2) . ?
C109 C112 1.50(3) . ?
C109 C111 1.52(3) . ?
C109 C110 1.53(3) . ?
K2 O121 2.763(17) . ?
K2 O124 2.798(17) . ?
K2 O122 2.817(18) . ?
K2 O126 2.831(17) . ?
K2 O123 2.831(18) . ?
K2 O125 2.839(18) . ?
K2 N1 3.027(17) . ?
K2 N2 3.05(2) . ?
O121 C123 1.42(3) . ?
O121 C122 1.44(3) . ?
O122 C125 1.41(3) . ?
O122 C124 1.42(3) . ?
O123 C129 1.42(3) . ?
O123 C128 1.43(3) . ?
O124 C130 1.41(3) . ?
O124 C131 1.42(3) . ?
O125 C135 1.40(3) . ?
O125 C134 1.43(3) . ?
O126 C136 1.43(3) . ?
O126 C137 1.43(3) . ?
N1 C132 1.44(3) . ?
N1 C121 1.47(3) . ?
N1 C138 1.50(3) . ?
N2 C127 1.46(3) . ?
N2 C133 1.49(4) . ?
N2 C126 1.50(3) . ?
C121 C122 1.47(3) . ?
C123 C124 1.45(3) . ?
C125 C126 1.51(4) . ?
C127 C128 1.51(4) . ?
C129 C130 1.51(3) . ?
C131 C132 1.45(3) . ?
C133 C134 1.49(4) . ?
C135 C136 1.43(3) . ?
C137 C138 1.51(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O105 U1 O41 102.0(6) . . ?
O105 U1 O21 113.3(5) . . ?
O41 U1 O21 108.8(5) . . ?
O105 U1 O1 90.2(6) . . ?
O41 U1 O1 122.7(5) . . ?
O21 U1 O1 116.9(5) . . ?
O105 U1 O4 139.9(5) . . ?
O41 U1 O4 86.5(5) . . ?
O21 U1 O4 100.2(5) . . ?
O1 U1 O4 54.0(5) . . ?
O105 U1 Si1 115.2(4) . . ?
O41 U1 Si1 108.9(4) . . ?
O21 U1 Si1 108.3(4) . . ?
O1 U1 Si1 25.6(4) . . ?
O4 U1 Si1 28.7(3) . . ?
O105 U1 K1 47.9(4) . . ?
O41 U1 K1 115.8(4) . . ?
O21 U1 K1 134.1(4) . . ?
O1 U1 K1 43.2(4) . . ?
O4 U1 K1 93.0(3) . . ?
Si1 U1 K1 67.38(14) . . ?
O105 U2 O101 97.8(6) . . ?
O105 U2 O81 98.9(6) . . ?
O101 U2 O81 94.8(5) . . ?
O105 U2 O61 124.0(6) . . ?
O101 U2 O61 119.9(6) . . ?
O81 U2 O61 115.7(6) . . ?
O105 U2 K1 53.9(4) . . ?
O101 U2 K1 55.0(4) . . ?
O81 U2 K1 72.7(4) . . ?
O61 U2 K1 171.3(4) . . ?
O1 K1 O104 135.1(5) . . ?
O1 K1 O105 71.8(4) . . ?
O104 K1 O105 116.0(4) . . ?
O1 K1 O83 108.9(5) . . ?
O104 K1 O83 112.7(5) . . ?
O105 K1 O83 99.7(5) . . ?
O1 K1 O101 136.0(4) . . ?
O104 K1 O101 54.4(4) . . ?
O105 K1 O101 68.8(4) . . ?
O83 K1 O101 96.4(5) . . ?
O1 K1 U2 108.5(3) . . ?
O104 K1 U2 92.5(3) . . ?
O105 K1 U2 37.0(3) . . ?
O83 K1 U2 83.7(3) . . ?
O101 K1 U2 38.2(3) . . ?
O1 K1 Si6 145.2(4) . . ?
O104 K1 Si6 27.1(3) . . ?
O105 K1 Si6 93.5(3) . . ?
O83 K1 Si6 104.6(4) . . ?
O101 K1 Si6 27.4(3) . . ?
U2 K1 Si6 65.64(14) . . ?
O1 K1 U1 38.3(3) . . ?
O104 K1 U1 129.5(3) . . ?
O105 K1 U1 34.1(3) . . ?
O83 K1 U1 112.4(3) . . ?
O101 K1 U1 99.1(3) . . ?
U2 K1 U1 71.09(9) . . ?
Si6 K1 U1 118.11(16) . . ?
O1 K1 Si5 111.8(4) . . ?
O104 K1 Si5 113.1(4) . . ?
O105 K1 Si5 79.1(3) . . ?
O83 K1 Si5 23.2(3) . . ?
O101 K1 Si5 79.2(3) . . ?
U2 K1 Si5 60.65(13) . . ?
Si6 K1 Si5 95.3(2) . . ?
U1 K1 Si5 99.90(15) . . ?
O1 Si1 O2 113.6(9) . . ?
O1 Si1 O4 99.7(8) . . ?
O2 Si1 O4 109.4(9) . . ?
O1 Si1 O3 115.8(9) . . ?
O2 Si1 O3 105.6(9) . . ?
O4 Si1 O3 112.9(9) . . ?
O1 Si1 U1 40.6(5) . . ?
O2 Si1 U1 131.2(7) . . ?
O4 Si1 U1 59.8(6) . . ?
O3 Si1 U1 122.7(6) . . ?
O21 Si2 O23 115.8(9) . . ?
O21 Si2 O24 106.5(8) . . ?
O23 Si2 O24 111.6(8) . . ?
O21 Si2 O22 114.6(8) . . ?
O23 Si2 O22 103.7(8) . . ?
O24 Si2 O22 104.1(8) . . ?
O41 Si3 O44 116.1(8) . . ?
O41 Si3 O43 106.0(8) . . ?
O44 Si3 O43 106.1(9) . . ?
O41 Si3 O42 113.0(9) . . ?
O44 Si3 O42 105.0(9) . . ?
O43 Si3 O42 110.4(8) . . ?
O63 Si4 O61 115.4(10) . . ?
O63 Si4 O64 111.1(10) . . ?
O61 Si4 O64 110.0(9) . . ?
O63 Si4 O62 106.8(14) . . ?
O61 Si4 O62 110.8(10) . . ?
O64 Si4 O62 101.8(10) . . ?
O81 Si5 O82 114.2(9) . . ?
O81 Si5 O84 114.1(9) . . ?
O82 Si5 O84 105.7(9) . . ?
O81 Si5 O83 108.7(9) . . ?
O82 Si5 O83 101.6(9) . . ?
O84 Si5 O83 112.0(9) . . ?
O81 Si5 K1 67.3(6) . . ?
O82 Si5 K1 125.3(6) . . ?
O84 Si5 K1 123.9(7) . . ?
O83 Si5 K1 42.0(5) . . ?
O103 Si6 O102 105.2(9) . . ?
O103 Si6 O104 111.1(8) . . ?
O102 Si6 O104 106.4(9) . . ?
O103 Si6 O101 113.2(9) . . ?
O102 Si6 O101 115.8(8) . . ?
O104 Si6 O101 105.0(8) . . ?
O103 Si6 K1 123.6(6) . . ?
O102 Si6 K1 130.5(7) . . ?
O104 Si6 K1 51.2(5) . . ?
O101 Si6 K1 54.1(6) . . ?
Si1 O1 U1 113.9(8) . . ?
Si1 O1 K1 140.8(8) . . ?
U1 O1 K1 98.5(6) . . ?
C1 O2 Si1 134.5(16) . . ?
C5 O3 Si1 132.5(15) . . ?
C9 O4 Si1 133.0(15) . . ?
C9 O4 U1 135.3(13) . . ?
Si1 O4 U1 91.5(7) . . ?
Si2 O21 U1 166.4(10) . . ?
C21 O22 Si2 126.9(13) . . ?
C25 O23 Si2 128.2(13) . . ?
C29 O24 Si2 131.9(14) . . ?
Si3 O41 U1 162.0(9) . . ?
C41 O42 Si3 129.4(14) . . ?
C45 O43 Si3 130.6(14) . . ?
C49 O44 Si3 129.8(17) . . ?
Si4 O61 U2 154.0(10) . . ?
C61 O62 Si4 133(2) . . ?
C65 O63 Si4 136.6(18) . . ?
C69 O64 Si4 132.8(16) . . ?
Si5 O81 U2 158.6(10) . . ?
C81 O82 Si5 130.7(14) . . ?
C85 O83 Si5 131.6(15) . . ?
C85 O83 K1 113.1(14) . . ?
Si5 O83 K1 114.9(7) . . ?
C89 O84 Si5 134.2(14) . . ?
Si6 O101 U2 174.7(10) . . ?
Si6 O101 K1 98.4(7) . . ?
U2 O101 K1 86.9(5) . . ?
C101 O102 Si6 131.1(17) . . ?
C105 O103 Si6 130.3(13) . . ?
C109 O104 Si6 127.5(14) . . ?
C109 O104 K1 130.8(13) . . ?
Si6 O104 K1 101.7(7) . . ?
U2 O105 U1 172.7(8) . . ?
U2 O105 K1 89.1(4) . . ?
U1 O105 K1 98.0(5) . . ?
O2 C1 C3 110(2) . . ?
O2 C1 C2 104(2) . . ?
C3 C1 C2 110(2) . . ?
O2 C1 C4 108.8(19) . . ?
C3 C1 C4 112(2) . . ?
C2 C1 C4 111(2) . . ?
O3 C5 C7 113(2) . . ?
O3 C5 C8 105(2) . . ?
C7 C5 C8 110(3) . . ?
O3 C5 C6 106(2) . . ?
C7 C5 C6 113(3) . . ?
C8 C5 C6 109(3) . . ?
C10 C9 C11 115(2) . . ?
C10 C9 O4 107(2) . . ?
C11 C9 O4 109(2) . . ?
C10 C9 C12 112(2) . . ?
C11 C9 C12 109(2) . . ?
O4 C9 C12 104.2(19) . . ?
O22 C21 C24 113(2) . . ?
O22 C21 C22 103.0(18) . . ?
C24 C21 C22 112(2) . . ?
O22 C21 C23 109.1(18) . . ?
C24 C21 C23 111(2) . . ?
C22 C21 C23 108(2) . . ?
O23 C25 C26 111.0(19) . . ?
O23 C25 C27 112.1(19) . . ?
C26 C25 C27 111.1(19) . . ?
O23 C25 C28 102.3(17) . . ?
C26 C25 C28 110(2) . . ?
C27 C25 C28 109.8(19) . . ?
O24 C29 C31 108(2) . . ?
O24 C29 C32 114(2) . . ?
C31 C29 C32 114(3) . . ?
O24 C29 C30 105(2) . . ?
C31 C29 C30 107(2) . . ?
C32 C29 C30 109(2) . . ?
O42 C41 C44 111(2) . . ?
O42 C41 C42 110(2) . . ?
C44 C41 C42 111(2) . . ?
O42 C41 C43 104.8(18) . . ?
C44 C41 C43 109(2) . . ?
C42 C41 C43 111(2) . . ?
O43 C45 C48 108.6(18) . . ?
O43 C45 C47 104.9(19) . . ?
C48 C45 C47 110(2) . . ?
O43 C45 C46 113.1(18) . . ?
C48 C45 C46 111(2) . . ?
C47 C45 C46 108.5(18) . . ?
O44 C49 C51 116(2) . . ?
O44 C49 C50 108(2) . . ?
C51 C49 C50 112(3) . . ?
O44 C49 C52 104(2) . . ?
C51 C49 C52 110(3) . . ?
C50 C49 C52 106(2) . . ?
O62 C61 C64 117(3) . . ?
O62 C61 C62 112(3) . . ?
C64 C61 C62 113(3) . . ?
O62 C61 C63 102(3) . . ?
C64 C61 C63 106(3) . . ?
C62 C61 C63 106(2) . . ?
O63 C65 C67 108(2) . . ?
O63 C65 C68 109(2) . . ?
C67 C65 C68 110(3) . . ?
O63 C65 C66 111(2) . . ?
C67 C65 C66 113(2) . . ?
C68 C65 C66 105(2) . . ?
C70 C69 O64 107(2) . . ?
C70 C69 C71 115(2) . . ?
O64 C69 C71 111.5(19) . . ?
C70 C69 C72 111(3) . . ?
O64 C69 C72 104.8(19) . . ?
C71 C69 C72 108(2) . . ?
C84 C81 O82 114(2) . . ?
C84 C81 C83 115(3) . . ?
O82 C81 C83 103(2) . . ?
C84 C81 C82 111(3) . . ?
O82 C81 C82 106(2) . . ?
C83 C81 C82 107(2) . . ?
O83 C85 C86 108(2) . . ?
O83 C85 C87 111(2) . . ?
C86 C85 C87 114(3) . . ?
O83 C85 C88 107(2) . . ?
C86 C85 C88 110(2) . . ?
C87 C85 C88 107(2) . . ?
O84 C89 C92 111(2) . . ?
O84 C89 C90 108(2) . . ?
C92 C89 C90 110(3) . . ?
O84 C89 C91 108(3) . . ?
C92 C89 C91 107(2) . . ?
C90 C89 C91 113(3) . . ?
O102 C101 C104 107(2) . . ?
O102 C101 C102 105(2) . . ?
C104 C101 C102 113(3) . . ?
O102 C101 C103 110(2) . . ?
C104 C101 C103 112(3) . . ?
C102 C101 C103 109(3) . . ?
O103 C105 C108 113(2) . . ?
O103 C105 C106 109.1(16) . . ?
C108 C105 C106 113(2) . . ?
O103 C105 C107 103.4(16) . . ?
C108 C105 C107 110.0(19) . . ?
C106 C105 C107 108(2) . . ?
O104 C109 C112 113(2) . . ?
O104 C109 C111 106.4(18) . . ?
C112 C109 C111 109(2) . . ?
O104 C109 C110 108.8(18) . . ?
C112 C109 C110 110(2) . . ?
C111 C109 C110 110(2) . . ?
O121 K2 O124 92.5(5) . . ?
O121 K2 O122 61.1(6) . . ?
O124 K2 O122 128.9(5) . . ?
O121 K2 O126 100.8(5) . . ?
O124 K2 O126 97.3(5) . . ?
O122 K2 O126 128.4(5) . . ?
O121 K2 O123 117.2(6) . . ?
O124 K2 O123 60.9(5) . . ?
O122 K2 O123 91.6(5) . . ?
O126 K2 O123 135.5(5) . . ?
O121 K2 O125 140.6(5) . . ?
O124 K2 O125 122.1(5) . . ?
O122 K2 O125 102.2(6) . . ?
O126 K2 O125 59.9(5) . . ?
O123 K2 O125 97.4(5) . . ?
O121 K2 N1 59.9(5) . . ?
O124 K2 N1 59.8(5) . . ?
O122 K2 N1 120.6(6) . . ?
O126 K2 N1 59.8(5) . . ?
O123 K2 N1 120.3(5) . . ?
O125 K2 N1 119.1(5) . . ?
O121 K2 N2 121.3(6) . . ?
O124 K2 N2 120.4(5) . . ?
O122 K2 N2 60.5(6) . . ?
O126 K2 N2 119.0(6) . . ?
O123 K2 N2 60.1(6) . . ?
O125 K2 N2 59.5(6) . . ?
N1 K2 N2 178.6(7) . . ?
C123 O121 C122 116(2) . . ?
C123 O121 K2 116.4(15) . . ?
C122 O121 K2 116.9(13) . . ?
C125 O122 C124 113(2) . . ?
C125 O122 K2 120.0(16) . . ?
C124 O122 K2 109.7(14) . . ?
C129 O123 C128 110.6(19) . . ?
C129 O123 K2 112.4(13) . . ?
C128 O123 K2 116.8(15) . . ?
C130 O124 C131 113.6(19) . . ?
C130 O124 K2 114.2(14) . . ?
C131 O124 K2 117.9(12) . . ?
C135 O125 C134 113(2) . . ?
C135 O125 K2 115.6(14) . . ?
C134 O125 K2 116.9(16) . . ?
C136 O126 C137 110.7(18) . . ?
C136 O126 K2 113.0(14) . . ?
C137 O126 K2 118.2(13) . . ?
C132 N1 C121 109.5(19) . . ?
C132 N1 C138 111.9(19) . . ?
C121 N1 C138 107.0(18) . . ?
C132 N1 K2 109.1(13) . . ?
C121 N1 K2 110.1(13) . . ?
C138 N1 K2 109.3(13) . . ?
C127 N2 C133 110(3) . . ?
C127 N2 C126 110(2) . . ?
C133 N2 C126 111(2) . . ?
C127 N2 K2 109.2(17) . . ?
C133 N2 K2 109.4(15) . . ?
C126 N2 K2 106.5(16) . . ?
N1 C121 C122 114(2) . . ?
O121 C122 C121 109(2) . . ?
O121 C123 C124 112(2) . . ?
O122 C124 C123 111(2) . . ?
O122 C125 C126 109(2) . . ?
N2 C126 C125 114(2) . . ?
N2 C127 C128 115(3) . . ?
O123 C128 C127 108(2) . . ?
O123 C129 C130 109(2) . . ?
O124 C130 C129 109(2) . . ?
O124 C131 C132 112(2) . . ?
N1 C132 C131 114.6(19) . . ?
C134 C133 N2 113(2) . . ?
O125 C134 C133 108(2) . . ?
O125 C135 C136 112(2) . . ?
O126 C136 C135 112(2) . . ?
O126 C137 C138 108.0(19) . . ?
N1 C138 C137 111.0(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Si1 O1 U1 -126.6(8) . . . . ?
O4 Si1 O1 U1 -10.3(9) . . . . ?
O3 Si1 O1 U1 111.0(9) . . . . ?
O2 Si1 O1 K1 16.3(16) . . . . ?
O4 Si1 O1 K1 132.5(12) . . . . ?
O3 Si1 O1 K1 -106.2(13) . . . . ?
U1 Si1 O1 K1 142.8(17) . . . . ?
O1 Si1 O2 C1 -101(2) . . . . ?
O4 Si1 O2 C1 149(2) . . . . ?
O3 Si1 O2 C1 27(3) . . . . ?
U1 Si1 O2 C1 -145(2) . . . . ?
O1 Si1 O3 C5 -40(3) . . . . ?
O2 Si1 O3 C5 -167(2) . . . . ?
O4 Si1 O3 C5 74(3) . . . . ?
U1 Si1 O3 C5 6(3) . . . . ?
O1 Si1 O4 C9 -168.2(18) . . . . ?
O2 Si1 O4 C9 -49(2) . . . . ?
O3 Si1 O4 C9 68(2) . . . . ?
U1 Si1 O4 C9 -176(2) . . . . ?
O1 Si1 O4 U1 7.8(7) . . . . ?
O2 Si1 O4 U1 127.1(8) . . . . ?
O3 Si1 O4 U1 -115.6(8) . . . . ?
O23 Si2 O21 U1 -96(4) . . . . ?
O24 Si2 O21 U1 140(4) . . . . ?
O22 Si2 O21 U1 25(4) . . . . ?
O21 Si2 O22 C21 -82.8(18) . . . . ?
O23 Si2 O22 C21 44.4(18) . . . . ?
O24 Si2 O22 C21 161.3(16) . . . . ?
O21 Si2 O23 C25 -38(2) . . . . ?
O24 Si2 O23 C25 84.4(18) . . . . ?
O22 Si2 O23 C25 -164.1(17) . . . . ?
O21 Si2 O24 C29 -167(2) . . . . ?
O23 Si2 O24 C29 66(2) . . . . ?
O22 Si2 O24 C29 -46(2) . . . . ?
O44 Si3 O41 U1 -19(4) . . . . ?
O43 Si3 O41 U1 -136(3) . . . . ?
O42 Si3 O41 U1 103(3) . . . . ?
O41 Si3 O42 C41 35(2) . . . . ?
O44 Si3 O42 C41 162.2(18) . . . . ?
O43 Si3 O42 C41 -84(2) . . . . ?
O41 Si3 O43 C45 173.4(17) . . . . ?
O44 Si3 O43 C45 49(2) . . . . ?
O42 Si3 O43 C45 -64(2) . . . . ?
O41 Si3 O44 C49 63(2) . . . . ?
O43 Si3 O44 C49 -179(2) . . . . ?
O42 Si3 O44 C49 -62(2) . . . . ?
O63 Si4 O61 U2 178(2) . . . . ?
O64 Si4 O61 U2 -55(2) . . . . ?
O62 Si4 O61 U2 56(2) . . . . ?
O63 Si4 O62 C61 -53(3) . . . . ?
O61 Si4 O62 C61 73(3) . . . . ?
O64 Si4 O62 C61 -170(3) . . . . ?
O61 Si4 O63 C65 13(3) . . . . ?
O64 Si4 O63 C65 -113(3) . . . . ?
O62 Si4 O63 C65 137(3) . . . . ?
O63 Si4 O64 C69 -43(2) . . . . ?
O61 Si4 O64 C69 -171.8(19) . . . . ?
O62 Si4 O64 C69 71(2) . . . . ?
O82 Si5 O81 U2 -134(3) . . . . ?
O84 Si5 O81 U2 104(3) . . . . ?
O83 Si5 O81 U2 -22(3) . . . . ?
K1 Si5 O81 U2 -14(2) . . . . ?
O81 Si5 O82 C81 -76(2) . . . . ?
O84 Si5 O82 C81 50(2) . . . . ?
O83 Si5 O82 C81 167(2) . . . . ?
K1 Si5 O82 C81 -154.3(18) . . . . ?
O81 Si5 O83 C85 -179(2) . . . . ?
O82 Si5 O83 C85 -58(2) . . . . ?
O84 Si5 O83 C85 54(2) . . . . ?
K1 Si5 O83 C85 171(3) . . . . ?
O81 Si5 O83 K1 10.1(12) . . . . ?
O82 Si5 O83 K1 130.8(8) . . . . ?
O84 Si5 O83 K1 -116.8(8) . . . . ?
O81 Si5 O84 C89 -26(3) . . . . ?
O82 Si5 O84 C89 -152(3) . . . . ?
O83 Si5 O84 C89 98(3) . . . . ?
K1 Si5 O84 C89 52(3) . . . . ?
O103 Si6 O101 K1 115.7(8) . . . . ?
O102 Si6 O101 K1 -122.7(8) . . . . ?
O104 Si6 O101 K1 -5.7(8) . . . . ?
O103 Si6 O102 C101 46(2) . . . . ?
O104 Si6 O102 C101 164(2) . . . . ?
O101 Si6 O102 C101 -80(2) . . . . ?
K1 Si6 O102 C101 -143(2) . . . . ?
O102 Si6 O103 C105 -165.2(17) . . . . ?
O104 Si6 O103 C105 80.1(19) . . . . ?
O101 Si6 O103 C105 -38(2) . . . . ?
K1 Si6 O103 C105 23(2) . . . . ?
O103 Si6 O104 C109 62.0(19) . . . . ?
O102 Si6 O104 C109 -52.0(19) . . . . ?
O101 Si6 O104 C109 -175.2(16) . . . . ?
K1 Si6 O104 C109 179(2) . . . . ?
O103 Si6 O104 K1 -116.8(8) . . . . ?
O102 Si6 O104 K1 129.2(7) . . . . ?
O101 Si6 O104 K1 5.9(8) . . . . ?
Si1 O2 C1 C3 48(3) . . . . ?
Si1 O2 C1 C2 166(2) . . . . ?
Si1 O2 C1 C4 -75(3) . . . . ?
Si1 O3 C5 C7 -51(4) . . . . ?
Si1 O3 C5 C8 -171(2) . . . . ?
Si1 O3 C5 C6 73(3) . . . . ?
Si1 O4 C9 C10 -159.5(18) . . . . ?
U1 O4 C9 C10 26(3) . . . . ?
Si1 O4 C9 C11 -34(3) . . . . ?
U1 O4 C9 C11 151.6(15) . . . . ?
Si1 O4 C9 C12 82(2) . . . . ?
U1 O4 C9 C12 -93(2) . . . . ?
Si2 O22 C21 C24 -82(2) . . . . ?
Si2 O22 C21 C22 156.7(16) . . . . ?
Si2 O22 C21 C23 42(2) . . . . ?
Si2 O23 C25 C26 -46(2) . . . . ?
Si2 O23 C25 C27 79(2) . . . . ?
Si2 O23 C25 C28 -163.5(15) . . . . ?
Si2 O24 C29 C31 93(3) . . . . ?
Si2 O24 C29 C32 -34(3) . . . . ?
Si2 O24 C29 C30 -153.8(18) . . . . ?
Si3 O42 C41 C44 39(3) . . . . ?
Si3 O42 C41 C42 -85(3) . . . . ?
Si3 O42 C41 C43 156.0(16) . . . . ?
Si3 O43 C45 C48 -91(2) . . . . ?
Si3 O43 C45 C47 151.4(17) . . . . ?
Si3 O43 C45 C46 33(3) . . . . ?
Si3 O44 C49 C51 -29(4) . . . . ?
Si3 O44 C49 C50 -156.2(19) . . . . ?
Si3 O44 C49 C52 92(3) . . . . ?
Si4 O62 C61 C64 84(4) . . . . ?
Si4 O62 C61 C62 -49(4) . . . . ?
Si4 O62 C61 C63 -161(2) . . . . ?
Si4 O63 C65 C67 180(2) . . . . ?
Si4 O63 C65 C68 60(4) . . . . ?
Si4 O63 C65 C66 -55(4) . . . . ?
Si4 O64 C69 C70 -157(2) . . . . ?
Si4 O64 C69 C71 -31(3) . . . . ?
Si4 O64 C69 C72 85(3) . . . . ?
Si5 O82 C81 C84 41(4) . . . . ?
Si5 O82 C81 C83 166.0(18) . . . . ?
Si5 O82 C81 C82 -82(2) . . . . ?
Si5 O83 C85 C86 -167(2) . . . . ?
K1 O83 C85 C86 4(3) . . . . ?
Si5 O83 C85 C87 -42(3) . . . . ?
K1 O83 C85 C87 129.7(18) . . . . ?
Si5 O83 C85 C88 75(3) . . . . ?
K1 O83 C85 C88 -113.9(18) . . . . ?
Si5 O84 C89 C92 -43(4) . . . . ?
Si5 O84 C89 C90 -163(2) . . . . ?
Si5 O84 C89 C91 74(3) . . . . ?
Si6 O102 C101 C104 -88(3) . . . . ?
Si6 O102 C101 C102 151(2) . . . . ?
Si6 O102 C101 C103 34(4) . . . . ?
Si6 O103 C105 C108 -47(3) . . . . ?
Si6 O103 C105 C106 79(3) . . . . ?
Si6 O103 C105 C107 -165.8(17) . . . . ?
Si6 O104 C109 C112 -36(3) . . . . ?
K1 O104 C109 C112 142.1(16) . . . . ?
Si6 O104 C109 C111 -155.6(17) . . . . ?
K1 O104 C109 C111 23(3) . . . . ?
Si6 O104 C109 C110 86(2) . . . . ?
K1 O104 C109 C110 -96(2) . . . . ?
C132 N1 C121 C122 -156(2) . . . . ?
C138 N1 C121 C122 83(3) . . . . ?
K2 N1 C121 C122 -36(3) . . . . ?
C123 O121 C122 C121 161(2) . . . . ?
K2 O121 C122 C121 -57(3) . . . . ?
N1 C121 C122 O121 62(3) . . . . ?
C122 O121 C123 C124 178(2) . . . . ?
K2 O121 C123 C124 35(3) . . . . ?
C125 O122 C124 C123 -168(2) . . . . ?
K2 O122 C124 C123 55(3) . . . . ?
O121 C123 C124 O122 -62(3) . . . . ?
C124 O122 C125 C126 -178(2) . . . . ?
K2 O122 C125 C126 -46(3) . . . . ?
C127 N2 C126 C125 70(3) . . . . ?
C133 N2 C126 C125 -167(2) . . . . ?
K2 N2 C126 C125 -48(3) . . . . ?
O122 C125 C126 N2 65(3) . . . . ?
C133 N2 C127 C128 80(3) . . . . ?
C126 N2 C127 C128 -157(3) . . . . ?
K2 N2 C127 C128 -40(3) . . . . ?
C129 O123 C128 C127 176(2) . . . . ?
K2 O123 C128 C127 -54(3) . . . . ?
N2 C127 C128 O123 64(4) . . . . ?
C128 O123 C129 C130 -178(2) . . . . ?
K2 O123 C129 C130 50(2) . . . . ?
C131 O124 C130 C129 -171.2(18) . . . . ?
K2 O124 C130 C129 50(2) . . . . ?
O123 C129 C130 O124 -68(3) . . . . ?
C130 O124 C131 C132 174.8(19) . . . . ?
K2 O124 C131 C132 -48(2) . . . . ?
C121 N1 C132 C131 78(3) . . . . ?
C138 N1 C132 C131 -163(2) . . . . ?
K2 N1 C132 C131 -42(2) . . . . ?
O124 C131 C132 N1 62(3) . . . . ?
C127 N2 C133 C134 -161(3) . . . . ?
C126 N2 C133 C134 76(3) . . . . ?
K2 N2 C133 C134 -41(3) . . . . ?
C135 O125 C134 C133 166(2) . . . . ?
K2 O125 C134 C133 -56(3) . . . . ?
N2 C133 C134 O125 66(3) . . . . ?
C134 O125 C135 C136 179(2) . . . . ?
K2 O125 C135 C136 40(3) . . . . ?
C137 O126 C136 C135 -175(2) . . . . ?
K2 O126 C136 C135 50(3) . . . . ?
O125 C135 C136 O126 -61(3) . . . . ?
C136 O126 C137 C138 175(2) . . . . ?
K2 O126 C137 C138 -53(2) . . . . ?
C132 N1 C138 C137 74(3) . . . . ?
C121 N1 C138 C137 -165.9(19) . . . . ?
K2 N1 C138 C137 -47(2) . . . . ?
O126 C137 C138 N1 67(3) . . . . ?

_refine_diff_density_max         3.277
_refine_diff_density_min         -3.585
_refine_diff_density_rms         0.187

####################################################################### 
# 
# 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_nj215
_database_code_depnum_ccdc_archive 'CCDC 2277301'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
# start Validation Reply Form
_vrf_PLAT973_nj215               
;
PROBLEM: Check Calcd Positive Resid. Density on        K1       2.92 eA-3  
RESPONSE: This alert is most likely due to the fact that this structure
          is a superposition structure (there is a modulation vector of 
		  q=0.2 c*). Also, the diffraction pattern was - apart from a
		  slightly high mosaicity - quite pure.
;
_vrf_PLAT974_nj215               
;
PROBLEM: Check Calcd Negative Resid. Density on        K2      -4.92 eA-3  
RESPONSE: This alert is most likely due to the fact that this structure
          is a superposition structure (there is a modulation vector of 
		  q=0.2 c*). Also, the diffraction pattern was - apart from a
		  slightly high mosaicity - quite pure.
;
_vrf_PLAT242_nj215               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         K2 Check 
RESPONSE: This alert is most likely due to the fact that this structure
          is a superposition structure (there is a modulation vector of 
		  q=0.2 c*). Also, the diffraction pattern was - apart from a
		  slightly high mosaicity - quite pure.
;
_vrf_PLAT410_nj215               
;
PROBLEM: Short Intra H...H Contact  H83B     ..H85B     .       1.85 Ang.  
RESPONSE: These hydrogen atoms were located at calculated positions.
          This alert is most likely due to the superposition of the 
		  K[cryptand] counter-ion. Unfortunately, any attemp to treat
		  the modulated structure failed.
;
_vrf_PLAT910_nj215               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These missing reflections are covered by the beam-stop.
;
_vrf_PLAT971_nj215               
;
PROBLEM: Check Calcd Resid. Dens.  0.33A   From K2B             2.60 eA-3  
RESPONSE: This alert is most likely due to the fact that this structure
          is a superposition structure (there is a modulation vector of 
		  q=0.2 c*). Also, the diffraction pattern was - apart from a
		  slightly high mosaicity - quite pure.
;
_vrf_PLAT972_nj215               
;
PROBLEM: Check Calcd Resid. Dens.  0.45A   From U2             -3.13 eA-3  
RESPONSE: This alert is most likely due to the fact that this structure
          is a superposition structure (there is a modulation vector of 
		  q=0.2 c*). Also, the diffraction pattern was - apart from a
		  slightly high mosaicity - quite pure.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
;     
C72 H162 O25 Si6 U2,(C18 H36 K N2 O6),(C22 H44 K N2 O7),0.2(O25 Si6 U2),0.8(K)  
;
_chemical_formula_sum            'C112 H242 K2.80 N4 O42.80 Si7.20 U2.54'
_chemical_formula_weight         3246.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C112 H242 K2 N4 O38 Si6 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.1765(3)
_cell_length_b                   24.9651(5)
_cell_length_c                   32.6981(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.4373(17)
_cell_angle_gamma                90
_cell_volume                     14837.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16363
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      31.4240
_cell_measurement_theta_min      2.8310
_shelx_estimated_absorpt_T_max   0.560
_shelx_estimated_absorpt_T_min   0.372
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.56a (Rigaku Oxford Diffraction, 2019)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent dark black'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6688
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0278
0 1 0 0.1163
1 1 -4 0.1632
-1 1 0 0.1494
1 -1 -1 0.1791
-1 -3 -3 0.1345
1 2 1 0.1237
0 0 0 0.1372
-1 0 1 0.1935
0 -2 -5 0.1607
1 0 -1 0.1618
-1 -1 -2 0.1286
0 0 2 0.1970
-1 -1 -1 0.1152
-1 0 -2 0.1489
-1 0 -1 0.1243

_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.22
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.3997 -1.0000 0.9996 0.0152 -0.0326 -0.0152
-0.0001 1.0000 -0.0001 -0.0260 0.0109 0.0036
1.0052 1.0000 -3.9993 -0.0124 0.0124 0.0976
-1.0015 0.9999 0.0003 -0.0147 0.0436 -0.0146
1.0024 -1.0000 -1.0000 0.0209 -0.0351 0.0336
-0.9982 -3.0003 -2.9984 0.1078 0.0255 0.0279
1.0002 2.0002 0.9991 -0.0694 -0.0194 0.0064
-0.2003 -0.0000 0.0001 0.0023 0.0065 -0.0036
-1.0024 -0.0001 1.0001 0.0051 0.0241 -0.0372
0.0051 -2.0002 -4.9983 0.0830 0.0209 0.0876
1.0024 0.0001 -1.0001 -0.0051 -0.0241 0.0372
-0.9993 -1.0002 -1.9989 0.0497 0.0389 0.0161
-0.2022 0.0000 1.9995 -0.0102 -0.0106 -0.0415
-1.0003 -1.0002 -0.9992 0.0435 0.0303 -0.0028
-0.9994 -0.0001 -1.9990 0.0237 0.0498 0.0197
-1.0004 -0.0001 -0.9993 0.0175 0.0412 0.0007

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51655
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.991
_diffrn_reflns_theta_min         2.469
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5633
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  92.00   0.50   16.98    --   19.99  38.00  30.00  160
  2  ω    -41.00  35.00   0.50   16.98    --   19.99 -77.00-120.00  152
  3  ω    -39.00   9.00   0.50   16.98    --  -20.06 -77.00  30.00   96
  4  ω    -24.00   3.00   0.50   16.98    --  -20.06 -77.00-150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112603000
_diffrn_orient_matrix_UB_12      -0.0259630000
_diffrn_orient_matrix_UB_13      -0.0062266000
_diffrn_orient_matrix_UB_21      -0.0326526000
_diffrn_orient_matrix_UB_22      0.0109353000
_diffrn_orient_matrix_UB_23      -0.0085846000
_diffrn_orient_matrix_UB_31      0.0181732000
_diffrn_orient_matrix_UB_32      0.0035707000
_diffrn_orient_matrix_UB_33      -0.0189335000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17371
_reflns_number_total             24947
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         2.632
_refine_diff_density_min         -4.469
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         24947
_refine_ls_number_restraints     1487
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0939
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1296P)²+314.6060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1B-O2B = Si1B-O5B = Si1B-O4B = Si1B-O3B
 1.68 with sigma of 0.01
 C30-C29 = C31-C29 = C32-C29
 1.54 with sigma of 0.02
 O64-C70_$1
 1.42 with sigma of 0.01
 C71-C71_$1
 1.54 with sigma of 0.01
 C71_$1-C70_$1
 1.4 with sigma of 0.01
 C89_$2-C89
 1.5 with sigma of 0.01
 C83-C82 = C85-C84
 1.54 with sigma of 0.02
 N2-C83 = N2-C84 = N2-C87
 1.5 with sigma of 0.02
 O81-C82 = O82-C86
 1.4 with sigma of 0.02
 Si2B-O23B \\sim Si2B-O22B \\sim Si2B-O24B \\sim Si2B-O21B
 with sigma of 0.01
 O5B-O4B \\sim O4B-O3B \\sim O3B-O5B
 with sigma of 0.02
 O5B-O2B \\sim O2B-O3B
 with sigma of 0.02
 O43B-O44B \\sim O44B-O42B \\sim O42B-O43B
 with sigma of 0.02
 Si4B-O41B \\sim Si4B-O44B \\sim Si4B-O42B \\sim Si4B-O43B
 with sigma of 0.01
 C31-C32 \\sim C32-C30 \\sim C30-C31
 with sigma of 0.02
 O22B-O23B \\sim O23B-O24B \\sim O24B-O22B
 with sigma of 0.02
 N2-C83 \\sim N2-C84 \\sim N2-C87
 with sigma of 0.02
 C87-C84 \\sim C84-C83 \\sim C83-C87
 with sigma of 0.02
 C83-C84 \\sim C84-C87
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O2B \\sim O3 \\sim O3B \\sim O4 \\sim O4B \\sim O5 \\sim O5B
\\sim O21 \\sim O21B \\sim O22 \\sim O22B \\sim O23 \\sim O23B \\sim O24 \\sim
O24B \\sim O41 \\sim O41B \\sim O42 \\sim O42B \\sim O43 \\sim O43B \\sim O44
\\sim O44B \\sim O61 \\sim O62 \\sim O63 \\sim O64 \\sim O81 \\sim O82 \\sim
O83 \\sim N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30
\\sim C31 \\sim C32 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46
\\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C61 \\sim C62
\\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70
\\sim C71 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87
\\sim C88 \\sim C89: within 2A with sigma of 0.005 and sigma for terminal atoms
of 0.01 within 2A
Uanis(O64) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Si4B) = Uanis(Si1B)
Uanis(K1) = Uanis(K1B)
Uanis(U1) = Uanis(U2)
Uanis(Si4B) = Uanis(Si2B)
Uanis(K2) = Uanis(K2B)
Uanis(K1) = Uanis(K2)
Uanis(Si2) = Uanis(Si1)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: U2(0.2) U3(0.07) Si1B(0.2) Si2B(0.2) Si4B(0.2) O2B(0.2) O3B(0.2)
 O4B(0.2) O5B(0.2) O21B(0.2) O22B(0.2) O23B(0.2) O24B(0.2) O41B(0.2) O42B(0.2)
 O43B(0.2) O44B(0.2) K1B(0.2) K2B(0.2)
 Fixed X: O21B(0.67091)
 Fixed Z: Si1B(0.3165) K1B(0.492849)
6.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
  C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,
 H88B), C89(H89A,H89B)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.64586(2) 0.71323(2) 0.24645(2) 0.03061(10) Uani 1 1 d . . . A 1
U2 U 0.66353(9) 0.69234(7) 0.23756(5) 0.03061(10) Uani 0.2 1 d . . P A 2
U3 U 0.6489(2) 0.78927(17) 0.24445(11) 0.0334(8) Uani 0.07 1 d . . P A 2
Si1 Si 0.5158(2) 0.77238(16) 0.32278(10) 0.0498(6) Uani 1 1 d . . . A 1
Si1B Si 0.5123(8) 0.7591(5) 0.316500 0.0351(16) Uani 0.2 1 d D . P A 2
Si2 Si 0.67834(16) 0.56939(16) 0.28491(10) 0.0498(6) Uani 1 1 d . . . A 1
Si2B Si 0.6961(6) 0.5740(6) 0.2935(4) 0.0351(16) Uani 0.2 1 d D . P A 2
Si4 Si 0.57265(15) 0.70662(12) 0.13692(7) 0.0375(5) Uani 1 1 d . . . A 1
Si4B Si 0.5835(6) 0.6813(6) 0.1282(4) 0.0351(16) Uani 0.2 1 d D . P A 2
O1 O 0.750000 0.750000 0.250000 0.053(2) Uani 1 2 d S U P . .
O2 O 0.5702(4) 0.7511(3) 0.2898(2) 0.0456(14) Uani 1 1 d . U . A 1
O2B O 0.581(2) 0.7637(13) 0.2833(12) 0.045(3) Uani 0.2 1 d D U P A 2
O3 O 0.5107(4) 0.8330(3) 0.3310(2) 0.0540(14) Uani 1 1 d . U . A 1
O3B O 0.4343(11) 0.7943(11) 0.3229(9) 0.048(3) Uani 0.2 1 d D U P A 2
O4 O 0.5281(4) 0.7415(3) 0.3662(2) 0.0460(15) Uani 1 1 d . U . A 1
O4B O 0.523(2) 0.7627(11) 0.3677(3) 0.039(3) Uani 0.2 1 d D U P A 2
O5 O 0.4361(3) 0.7446(3) 0.3044(2) 0.0486(13) Uani 1 1 d . U . A 1
O5B O 0.4591(15) 0.7046(10) 0.3259(11) 0.061(4) Uani 0.2 1 d D U P A 2
O21 O 0.6696(4) 0.6273(4) 0.2668(3) 0.053(3) Uani 1 1 d . U . A 1
O21B O 0.670910 0.6336(15) 0.277(2) 0.051(4) Uani 0.2 1 d D U P A 2
O22 O 0.7241(4) 0.5671(3) 0.3280(2) 0.0529(14) Uani 1 1 d . U . A 1
O22B O 0.7720(15) 0.5763(16) 0.3212(9) 0.050(3) Uani 0.2 1 d D U P A 2
O23 O 0.6003(5) 0.5398(4) 0.2956(3) 0.0707(19) Uani 1 1 d . U . A 1
O23B O 0.6310(19) 0.5458(17) 0.3211(11) 0.061(3) Uani 0.2 1 d D U P A 2
O24 O 0.7178(7) 0.5311(8) 0.2515(5) 0.0596(17) Uani 1 1 d . U . A 1
O24B O 0.711(3) 0.536(4) 0.253(2) 0.057(4) Uani 0.2 1 d D U P A 2
O41 O 0.6044(4) 0.7158(3) 0.1812(2) 0.0459(15) Uani 1 1 d . U . A 1
O41B O 0.620(2) 0.6894(16) 0.1734(8) 0.044(3) Uani 0.2 1 d D U P A 2
O42 O 0.5862(6) 0.6471(4) 0.1172(3) 0.0720(19) Uani 1 1 d . U . A 1
O42B O 0.592(2) 0.6202(11) 0.1113(13) 0.073(3) Uani 0.2 1 d D U P A 2
O43 O 0.6078(4) 0.7499(3) 0.10518(18) 0.0479(14) Uani 1 1 d . U . A 1
O43B O 0.6260(17) 0.7212(12) 0.0968(8) 0.042(3) Uani 0.2 1 d D U P A 2
O44 O 0.4823(5) 0.7107(4) 0.1342(3) 0.066(2) Uani 1 1 d . U . A 1
O44B O 0.4962(13) 0.6962(16) 0.1264(16) 0.063(4) Uani 0.2 1 d D U P A 2
C1 C 0.5323(7) 0.8799(5) 0.3063(3) 0.0580(17) Uani 1 1 d . U . A 1
C2 C 0.5027(6) 0.8717(5) 0.2625(3) 0.054(2) Uani 1 1 d . U . A 1
H2A H 0.528377 0.841501 0.249755 0.081 Uiso 1 1 calc R U . A 1
H2B H 0.511019 0.904199 0.246402 0.081 Uiso 1 1 calc R U . A 1
H2C H 0.449845 0.863998 0.263374 0.081 Uiso 1 1 calc R U . A 1
C3 C 0.6164(7) 0.8850(5) 0.3046(4) 0.068(3) Uani 1 1 d . U . A 1
H3A H 0.629508 0.920033 0.293270 0.102 Uiso 1 1 calc R U . A 1
H3B H 0.636199 0.856637 0.287076 0.102 Uiso 1 1 calc R U . A 1
H3C H 0.637057 0.881499 0.332189 0.102 Uiso 1 1 calc R U . A 1
C4 C 0.4941(9) 0.9270(5) 0.3254(4) 0.076(3) Uani 1 1 d . U . A 1
H4A H 0.441296 0.925119 0.319263 0.114 Uiso 1 1 calc R U . A 1
H4B H 0.514288 0.960272 0.314208 0.114 Uiso 1 1 calc R U . A 1
H4C H 0.501814 0.926262 0.355058 0.114 Uiso 1 1 calc R U . A 1
C5 C 0.5805(5) 0.7553(4) 0.3976(3) 0.0443(15) Uani 1 1 d . U . A 1
C6 C 0.6532(6) 0.7695(6) 0.3793(4) 0.065(3) Uani 1 1 d . U . A 1
H6A H 0.672203 0.738772 0.364054 0.097 Uiso 1 1 calc R U . A 1
H6B H 0.687948 0.779052 0.401174 0.097 Uiso 1 1 calc R U . A 1
H6C H 0.646960 0.800041 0.360758 0.097 Uiso 1 1 calc R U . A 1
C7 C 0.5435(8) 0.7997(5) 0.4229(4) 0.066(3) Uani 1 1 d . U . A 1
H7A H 0.531334 0.830016 0.405114 0.099 Uiso 1 1 calc R U . A 1
H7B H 0.577211 0.811505 0.444619 0.099 Uiso 1 1 calc R U . A 1
H7C H 0.498348 0.785632 0.435153 0.099 Uiso 1 1 calc R U . A 1
C8 C 0.5855(6) 0.7045(4) 0.4234(3) 0.046(2) Uani 1 1 d . U . A 1
H8A H 0.536138 0.693869 0.432045 0.070 Uiso 1 1 calc R U . A 1
H8B H 0.616256 0.711418 0.447631 0.070 Uiso 1 1 calc R U . A 1
H8C H 0.607484 0.675702 0.407245 0.070 Uiso 1 1 calc R U . A 1
C9 C 0.3646(5) 0.7492(4) 0.3197(3) 0.0454(15) Uani 1 1 d . U . A 1
C10 C 0.3261(7) 0.7976(5) 0.3019(4) 0.065(3) Uani 1 1 d . U . A 1
H10A H 0.349886 0.830302 0.312071 0.098 Uiso 1 1 calc R U . A 1
H10B H 0.274339 0.797446 0.310152 0.098 Uiso 1 1 calc R U . A 1
H10C H 0.329030 0.796521 0.272035 0.098 Uiso 1 1 calc R U . A 1
C11 C 0.3559(6) 0.7510(5) 0.3664(3) 0.057(2) Uani 1 1 d . U . A 1
H11A H 0.381085 0.720160 0.378716 0.085 Uiso 1 1 calc R U . A 1
H11B H 0.303510 0.749733 0.373281 0.085 Uiso 1 1 calc R U . A 1
H11C H 0.377500 0.784175 0.377095 0.085 Uiso 1 1 calc R U . A 1
C12 C 0.3224(6) 0.6993(5) 0.3041(4) 0.062(2) Uani 1 1 d . U . A 1
H12A H 0.322041 0.699110 0.274138 0.093 Uiso 1 1 calc R U . A 1
H12B H 0.271662 0.700372 0.314051 0.093 Uiso 1 1 calc R U . A 1
H12C H 0.346687 0.666823 0.314242 0.093 Uiso 1 1 calc R U . A 1
C21 C 0.7878(6) 0.6000(5) 0.3425(3) 0.0511(16) Uani 1 1 d . U . A 1
C22 C 0.8369(6) 0.6115(5) 0.3068(4) 0.061(2) Uani 1 1 d . U . A 1
H22A H 0.835485 0.581264 0.287718 0.091 Uiso 1 1 calc R U . A 1
H22B H 0.887455 0.616889 0.316591 0.091 Uiso 1 1 calc R U . A 1
H22C H 0.819774 0.643976 0.292803 0.091 Uiso 1 1 calc R U . A 1
C23 C 0.7562(7) 0.6515(6) 0.3589(4) 0.068(3) Uani 1 1 d . U . A 1
H23A H 0.716459 0.663820 0.340795 0.101 Uiso 1 1 calc R U . A 1
H23B H 0.794885 0.678819 0.360199 0.101 Uiso 1 1 calc R U . A 1
H23C H 0.736750 0.645346 0.386370 0.101 Uiso 1 1 calc R U . A 1
C24 C 0.8256(7) 0.5658(5) 0.3754(3) 0.062(2) Uani 1 1 d . U . A 1
H24A H 0.794118 0.563933 0.399594 0.093 Uiso 1 1 calc R U . A 1
H24B H 0.872844 0.582103 0.382963 0.093 Uiso 1 1 calc R U . A 1
H24C H 0.833917 0.529644 0.364826 0.093 Uiso 1 1 calc R U . A 1
C25 C 0.5320(7) 0.5586(6) 0.3052(4) 0.070(2) Uani 1 1 d . U . A 1
C26 C 0.4951(8) 0.5849(7) 0.2677(5) 0.088(3) Uani 1 1 d . U . A 1
H26A H 0.492507 0.558875 0.245243 0.133 Uiso 1 1 calc R U . A 1
H26B H 0.524098 0.615946 0.259099 0.133 Uiso 1 1 calc R U . A 1
H26C H 0.445330 0.596450 0.274786 0.133 Uiso 1 1 calc R U . A 1
C27 C 0.4906(8) 0.5095(6) 0.3204(5) 0.083(3) Uani 1 1 d . U . A 1
H27A H 0.524810 0.485787 0.334987 0.124 Uiso 1 1 calc R U . A 1
H27B H 0.469016 0.490421 0.297054 0.124 Uiso 1 1 calc R U . A 1
H27C H 0.451472 0.520813 0.338954 0.124 Uiso 1 1 calc R U . A 1
C28 C 0.5354(8) 0.6015(6) 0.3385(5) 0.076(3) Uani 1 1 d . U . A 1
H28A H 0.583746 0.618905 0.338170 0.114 Uiso 1 1 calc R U . A 1
H28B H 0.527749 0.584803 0.365292 0.114 Uiso 1 1 calc R U . A 1
H28C H 0.496989 0.628300 0.333538 0.114 Uiso 1 1 calc R U . A 1
C29 C 0.7369(6) 0.4786(5) 0.2494(3) 0.0622(18) Uani 1 1 d D U . A 1
C30 C 0.8115(7) 0.4755(7) 0.2254(4) 0.093(3) Uani 1 1 d D U . A 1
H30A H 0.812469 0.442660 0.209035 0.139 Uiso 1 1 calc R U . A 1
H30B H 0.852696 0.475249 0.244930 0.139 Uiso 1 1 calc R U . A 1
H30C H 0.815756 0.506681 0.207386 0.139 Uiso 1 1 calc R U . A 1
C31 C 0.6819(8) 0.4522(7) 0.2218(4) 0.095(4) Uani 1 1 d D U . A 1
H31A H 0.648046 0.479197 0.210780 0.143 Uiso 1 1 calc R U . A 1
H31B H 0.654139 0.425456 0.237269 0.143 Uiso 1 1 calc R U . A 1
H31C H 0.707582 0.434573 0.199228 0.143 Uiso 1 1 calc R U . A 1
C32 C 0.7457(9) 0.4533(6) 0.2894(4) 0.090(3) Uani 1 1 d D U . A 1
H32A H 0.724986 0.417126 0.288510 0.135 Uiso 1 1 calc R U . A 1
H32B H 0.719978 0.474571 0.310029 0.135 Uiso 1 1 calc R U . A 1
H32C H 0.798144 0.451364 0.296451 0.135 Uiso 1 1 calc R U . A 1
C41 C 0.6191(9) 0.6000(5) 0.1330(4) 0.074(2) Uani 1 1 d . U . A 1
C42 C 0.6961(9) 0.6086(6) 0.1483(5) 0.086(3) Uani 1 1 d . U . A 1
H42A H 0.695319 0.632153 0.172225 0.129 Uiso 1 1 calc R U . A 1
H42B H 0.725415 0.625153 0.126669 0.129 Uiso 1 1 calc R U . A 1
H42C H 0.717830 0.574044 0.155876 0.129 Uiso 1 1 calc R U . A 1
C43 C 0.5723(10) 0.5846(6) 0.1700(5) 0.090(3) Uani 1 1 d . U . A 1
H43A H 0.579269 0.611154 0.191746 0.135 Uiso 1 1 calc R U . A 1
H43B H 0.587398 0.549227 0.179972 0.135 Uiso 1 1 calc R U . A 1
H43C H 0.520295 0.583560 0.161885 0.135 Uiso 1 1 calc R U . A 1
C44 C 0.6169(9) 0.5580(5) 0.0980(5) 0.084(3) Uani 1 1 d . U . A 1
H44A H 0.648437 0.570014 0.075560 0.126 Uiso 1 1 calc R U . A 1
H44B H 0.566285 0.554040 0.087910 0.126 Uiso 1 1 calc R U . A 1
H44C H 0.634725 0.523456 0.108269 0.126 Uiso 1 1 calc R U . A 1
C45 C 0.6013(6) 0.7547(4) 0.0614(2) 0.0478(16) Uani 1 1 d . U . A 1
C46 C 0.6754(8) 0.7502(7) 0.0421(4) 0.076(3) Uani 1 1 d . U . A 1
H46A H 0.674306 0.767735 0.015256 0.113 Uiso 1 1 calc R U . A 1
H46B H 0.688067 0.712350 0.038740 0.113 Uiso 1 1 calc R U . A 1
H46C H 0.712236 0.767681 0.059585 0.113 Uiso 1 1 calc R U . A 1
C47 C 0.5461(10) 0.7207(7) 0.0435(4) 0.085(3) Uani 1 1 d . U . A 1
H47A H 0.509407 0.742706 0.029189 0.127 Uiso 1 1 calc R U . A 1
H47B H 0.522073 0.699907 0.064991 0.127 Uiso 1 1 calc R U . A 1
H47C H 0.569223 0.696220 0.023954 0.127 Uiso 1 1 calc R U . A 1
C48 C 0.5831(9) 0.8125(6) 0.0555(4) 0.077(3) Uani 1 1 d . U . A 1
H48A H 0.538836 0.821310 0.071011 0.115 Uiso 1 1 calc R U . A 1
H48B H 0.574357 0.819484 0.026400 0.115 Uiso 1 1 calc R U . A 1
H48C H 0.624288 0.834513 0.065255 0.115 Uiso 1 1 calc R U . A 1
C49 C 0.4329(6) 0.7443(6) 0.1559(4) 0.065(2) Uani 1 1 d . U . A 1
C50 C 0.3653(6) 0.7497(6) 0.1281(4) 0.070(3) Uani 1 1 d . U . A 1
H50A H 0.379142 0.768259 0.102844 0.105 Uiso 1 1 calc R U . A 1
H50B H 0.327348 0.770423 0.142169 0.105 Uiso 1 1 calc R U . A 1
H50C H 0.346213 0.714081 0.121393 0.105 Uiso 1 1 calc R U . A 1
C51 C 0.4670(7) 0.7999(7) 0.1631(5) 0.080(3) Uani 1 1 d . U . A 1
H51A H 0.514996 0.795898 0.176606 0.121 Uiso 1 1 calc R U . A 1
H51B H 0.434411 0.821118 0.180505 0.121 Uiso 1 1 calc R U . A 1
H51C H 0.473244 0.818077 0.136806 0.121 Uiso 1 1 calc R U . A 1
C52 C 0.4145(8) 0.7160(7) 0.1950(4) 0.084(3) Uani 1 1 d . U . A 1
H52A H 0.400624 0.678884 0.189022 0.127 Uiso 1 1 calc R U . A 1
H52B H 0.373426 0.734330 0.208264 0.127 Uiso 1 1 calc R U . A 1
H52C H 0.457524 0.716355 0.213274 0.127 Uiso 1 1 calc R U . A 1
K1 K 0.750000 0.4459(3) 0.500000 0.0558(6) Uani 1 2 d S T P B 1
K1B K 0.7352(9) 0.4465(9) 0.492849 0.0558(6) Uani 0.2 1 d . . P B 2
O61 O 0.8049(5) 0.5465(3) 0.5311(3) 0.0631(16) Uani 1 1 d . U . . .
O62 O 0.7317(7) 0.4056(4) 0.5776(3) 0.085(2) Uani 1 1 d . U . . .
O63 O 0.6058(6) 0.4182(4) 0.5257(3) 0.089(2) Uani 1 1 d . U . . .
O64 O 0.750000 0.3190(6) 0.500000 0.101(3) Uani 1 2 d DS TU P . .
N1 N 0.8794(8) 0.4491(5) 0.5612(4) 0.086(2) Uani 1 1 d . U . . .
C61 C 0.7892(7) 0.5915(4) 0.5061(4) 0.062(2) Uani 1 1 d . U . . .
H61A H 0.820344 0.590511 0.481463 0.075 Uiso 1 1 calc R U . . .
H61B H 0.800601 0.624787 0.521360 0.075 Uiso 1 1 calc R U . . .
C62 C 0.8782(9) 0.5472(5) 0.5447(5) 0.076(2) Uani 1 1 d . U . . .
H62A H 0.890321 0.583127 0.555763 0.092 Uiso 1 1 calc R U . . .
H62B H 0.911343 0.539929 0.521504 0.092 Uiso 1 1 calc R U . . .
C63 C 0.8898(10) 0.5056(5) 0.5775(5) 0.083(2) Uani 1 1 d . U . . .
H63A H 0.854677 0.511988 0.599946 0.100 Uiso 1 1 calc R U . . .
H63B H 0.940230 0.509249 0.588870 0.100 Uiso 1 1 calc R U . . .
C64 C 0.8571(11) 0.4120(6) 0.5942(5) 0.092(2) Uani 1 1 d . U . . .
H64A H 0.866003 0.374943 0.584732 0.110 Uiso 1 1 calc R U . . .
H64B H 0.889643 0.418336 0.618119 0.110 Uiso 1 1 calc R U . . .
C65 C 0.7837(11) 0.4154(6) 0.6074(5) 0.090(2) Uani 1 1 d . U . . .
H65A H 0.776548 0.389518 0.629936 0.109 Uiso 1 1 calc R U . . .
H65B H 0.775263 0.451747 0.618612 0.109 Uiso 1 1 calc R U . . .
C66 C 0.6605(10) 0.4090(7) 0.5919(5) 0.092(2) Uani 1 1 d . U . . .
H66A H 0.647901 0.446881 0.597193 0.110 Uiso 1 1 calc R U . . .
H66B H 0.656560 0.389020 0.617941 0.110 Uiso 1 1 calc R U . . .
C67 C 0.6098(10) 0.3869(7) 0.5624(5) 0.092(2) Uani 1 1 d . U . . .
H67A H 0.625374 0.350062 0.555413 0.111 Uiso 1 1 calc R U . . .
H67B H 0.560323 0.384872 0.574660 0.111 Uiso 1 1 calc R U . . .
C68 C 0.5670(10) 0.3938(7) 0.4934(6) 0.096(3) Uani 1 1 d . U . . .
H68A H 0.520094 0.378883 0.503526 0.115 Uiso 1 1 calc R U . B 2
H68B H 0.596441 0.363953 0.482019 0.115 Uiso 1 1 calc R U . B 2
C69 C 0.5525(10) 0.4325(7) 0.4622(6) 0.101(3) Uani 1 1 d . U . . .
H69A H 0.530469 0.464695 0.474825 0.121 Uiso 1 1 calc R U . B 2
H69B H 0.515975 0.417555 0.442652 0.121 Uiso 1 1 calc R U . B 2
C70 C 0.7623(14) 0.2849(6) 0.5340(5) 0.108(3) Uani 1 1 d . U . . .
H70A H 0.813415 0.289579 0.544034 0.130 Uiso 1 1 calc R U . . .
H70B H 0.728589 0.294988 0.556341 0.130 Uiso 1 1 calc R U . . .
C71 C 0.7509(14) 0.2320(7) 0.52358(15) 0.116(4) Uani 1 1 d D U . . .
H71A H 0.703813 0.218768 0.534743 0.139 Uiso 1 1 calc R U . . .
H71B H 0.791440 0.209151 0.534048 0.139 Uiso 1 1 calc R U . . .
K2 K 0.250000 0.95389(15) 0.500000 0.0558(6) Uani 1 2 d S T P C 1
K2B K 0.2286(8) 0.9599(5) 0.5169(4) 0.0558(6) Uani 0.2 1 d . . P C 2
O81 O 0.1879(8) 0.8982(5) 0.5701(4) 0.115(3) Uani 1 1 d D U . . .
O82 O 0.3938(8) 0.9142(6) 0.5059(5) 0.126(3) Uani 1 1 d D U . . .
O83 O 0.2797(9) 1.0496(5) 0.5396(4) 0.122(3) Uani 1 1 d . U . . .
N2 N 0.3368(8) 0.9545(6) 0.5830(5) 0.123(2) Uani 1 1 d D U . . .
C81 C 0.1139(13) 0.8954(9) 0.5688(7) 0.118(3) Uani 1 1 d . U . . .
H81A H 0.092612 0.929810 0.578028 0.142 Uiso 1 1 calc R U . C 2
H81B H 0.096795 0.866857 0.587548 0.142 Uiso 1 1 calc R U . C 2
C82 C 0.2177(10) 0.9066(8) 0.6066(6) 0.117(3) Uani 1 1 d D U . . .
H82A H 0.204098 0.876663 0.624902 0.141 Uiso 1 1 calc R U . C 2
H82B H 0.196927 0.939906 0.618200 0.141 Uiso 1 1 calc R U . C 2
C83 C 0.3006(9) 0.9114(7) 0.6057(7) 0.122(3) Uani 1 1 d D U . . .
H83A H 0.317697 0.914049 0.634453 0.146 Uiso 1 1 calc R U . C 2
H83B H 0.319789 0.877089 0.594909 0.146 Uiso 1 1 calc R U . C 2
C84 C 0.4142(9) 0.9438(7) 0.5747(6) 0.125(3) Uani 1 1 d D U . . .
H84A H 0.440216 0.934843 0.600493 0.150 Uiso 1 1 calc R U . . .
H84B H 0.437426 0.976124 0.562912 0.150 Uiso 1 1 calc R U . . .
C85 C 0.4201(13) 0.8983(9) 0.5454(6) 0.123(3) Uani 1 1 d D U . . .
H85A H 0.472103 0.886743 0.543474 0.148 Uiso 1 1 calc R U . . .
H85B H 0.390858 0.867564 0.555408 0.148 Uiso 1 1 calc R U . . .
C86 C 0.4108(14) 0.8838(9) 0.4727(6) 0.127(4) Uani 1 1 d D U . . .
H86A H 0.393759 0.847012 0.478908 0.153 Uiso 1 1 calc R U . . .
H86B H 0.465196 0.882140 0.471803 0.153 Uiso 1 1 calc R U . . .
C87 C 0.3260(12) 1.0078(6) 0.6008(6) 0.123(3) Uani 1 1 d D U . . .
H87A H 0.359963 1.013198 0.624234 0.148 Uiso 1 1 calc R U . C 2
H87B H 0.274871 1.011763 0.610544 0.148 Uiso 1 1 calc R U . C 2
C88 C 0.3418(14) 1.0490(9) 0.5670(7) 0.121(3) Uani 1 1 d . U . . .
H88A H 0.349255 1.084976 0.579132 0.146 Uiso 1 1 calc R U . C 2
H88B H 0.386952 1.038958 0.552076 0.146 Uiso 1 1 calc R U . C 2
C89 C 0.2827(9) 1.0930(8) 0.5139(6) 0.120(4) Uani 1 1 d D U . . .
H89A H 0.328296 1.091526 0.497569 0.144 Uiso 1 1 calc R U . C 2
H89B H 0.283594 1.126468 0.530196 0.144 Uiso 1 1 calc R U . C 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
U1 O1 2.1061(3) . ?
U1 O2 2.197(8) . ?
U1 O21 2.285(9) . ?
U1 O41 2.260(7) . ?
U2 U3 3.485(5) 7_665 ?
U2 U3 2.445(5) . ?
U2 O1 2.1675(15) . ?
U2 O2B 2.78(3) . ?
U2 O21B 1.95(4) . ?
U2 O41B 2.24(2) . ?
U3 O1 2.089(5) . ?
U3 O2B 1.891(16) . ?
Si1 O2 1.562(9) . ?
Si1 O3 1.539(9) . ?
Si1 O4 1.631(7) . ?
Si1 O5 1.710(7) . ?
Si1B O2B 1.663(10) . ?
Si1B O3B 1.683(10) . ?
Si1B O4B 1.685(10) . ?
Si1B O5B 1.699(10) . ?
Si2 O21 1.571(9) . ?
Si2 O22 1.631(8) . ?
Si2 O23 1.640(8) . ?
Si2 O24 1.622(11) . ?
Si2B O21B 1.65(2) . ?
Si2B O22B 1.64(2) . ?
Si2B O23B 1.65(2) . ?
Si2B O24B 1.65(2) . ?
Si4 O41 1.570(7) . ?
Si4 O42 1.640(10) . ?
Si4 O43 1.633(7) . ?
Si4 O44 1.647(9) . ?
Si4B O41B 1.63(2) . ?
Si4B O42B 1.63(2) . ?
Si4B O43B 1.63(2) . ?
Si4B O44B 1.63(2) . ?
O3 C1 1.479(13) . ?
O4 C5 1.436(12) . ?
O5 C9 1.402(11) . ?
O22 C21 1.494(13) . ?
O23 C25 1.366(16) . ?
O24 C29 1.36(2) . ?
O42 C41 1.415(14) . ?
O43 C45 1.440(10) . ?
O44 C49 1.422(15) . ?
C1 C2 1.541(15) . ?
C1 C3 1.535(18) . ?
C1 C4 1.502(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.496(14) . ?
C5 C7 1.541(17) . ?
C5 C8 1.526(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.511(14) . ?
C9 C11 1.537(14) . ?
C9 C12 1.548(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.502(15) . ?
C21 C23 1.510(16) . ?
C21 C24 1.532(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.54(2) . ?
C25 C27 1.523(16) . ?
C25 C28 1.53(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.574(14) . ?
C29 C31 1.495(13) . ?
C29 C32 1.459(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.50(2) . ?
C41 C43 1.53(2) . ?
C41 C44 1.555(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.496(17) . ?
C45 C47 1.437(16) . ?
C45 C48 1.490(18) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.529(15) . ?
C49 C51 1.54(2) . ?
C49 C52 1.500(18) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
K1 O61 2.885(10) 2_656 ?
K1 O61 2.885(10) . ?
K1 O62 2.752(10) 2_656 ?
K1 O62 2.752(10) . ?
K1 O63 2.844(10) 2_656 ?
K1 O63 2.844(10) . ?
K1 O64 3.169(17) . ?
K1 N1 3.078(13) . ?
K1 N1 3.078(13) 2_656 ?
K1B K1B 0.71(3) 2_656 ?
K1B O61 3.06(2) . ?
K1B O61 2.72(2) 2_656 ?
K1B O62 2.954(12) . ?
K1B O62 2.594(13) 2_656 ?
K1B O63 2.687(19) . ?
K1B O63 3.04(2) 2_656 ?
K1B O64 3.20(3) . ?
K1B N1 2.723(18) 2_656 ?
K1B C64 3.403(19) 2_656 ?
K1B C65 3.383(16) 2_656 ?
K1B C68 3.33(2) . ?
O61 C61 1.416(13) . ?
O61 C62 1.402(17) . ?
O62 C65 1.374(19) . ?
O62 C66 1.38(2) . ?
O63 C67 1.433(18) . ?
O63 C68 1.405(19) . ?
O64 C70 1.415(9) . ?
O64 C70 1.415(9) 2_656 ?
N1 C63 1.520(16) . ?
N1 C64 1.48(2) . ?
N1 C69 1.52(2) 2_656 ?
C61 C61 1.48(3) 2_656 ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.506(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.41(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.44(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.43(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.380(9) . ?
C71 C71 1.542(10) 2_656 ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
K2 O81 2.914(13) . ?
K2 O81 2.914(13) 2_556 ?
K2 O82 2.801(14) 2_556 ?
K2 O82 2.801(14) . ?
K2 O83 2.768(14) . ?
K2 O83 2.768(14) 2_556 ?
K2 N2 3.127(18) 2_556 ?
K2 N2 3.127(18) . ?
K2 C86 3.53(2) 2_556 ?
K2B K2B 1.36(3) 2_556 ?
K2B O81 2.440(18) . ?
K2B O82 3.23(2) . ?
K2B O82 2.61(2) 2_556 ?
K2B O83 2.907(19) 2_556 ?
K2B O83 2.533(19) . ?
K2B N2 2.91(2) . ?
K2B C81 3.14(3) . ?
K2B C82 3.23(2) . ?
K2B C83 3.40(2) . ?
K2B C86 3.19(3) 2_556 ?
K2B C88 3.44(3) . ?
O81 C81 1.35(2) . ?
O81 C82 1.324(15) . ?
O82 C85 1.43(2) . ?
O82 C86 1.362(16) . ?
O83 C88 1.44(2) . ?
O83 C89 1.37(2) . ?
N2 C83 1.467(12) . ?
N2 C84 1.460(12) . ?
N2 C87 1.467(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C86 1.46(3) 2_556 ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.512(16) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.491(16) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.54(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C89 1.492(10) 2_556 ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 110.1(2) . . ?
O1 U1 O21 103.02(18) . . ?
O1 U1 O41 109.43(18) . . ?
O2 U1 O21 109.5(3) . . ?
O2 U1 O41 113.0(3) . . ?
O41 U1 O21 111.3(3) . . ?
U3 U2 O2B 41.9(5) . . ?
O1 U2 U3 53.46(11) . . ?
O1 U2 U3 34.30(7) . 7_665 ?
O1 U2 O2B 82.3(8) . . ?
O1 U2 O41B 116.7(10) . . ?
O21B U2 U3 133.7(19) . . ?
O21B U2 O1 109.3(11) . . ?
O21B U2 O2B 99.4(18) . . ?
O21B U2 O41B 128(2) . . ?
O41B U2 U3 94.6(10) . . ?
O41B U2 O2B 109.7(15) . . ?
O1 U3 U2 35.78(8) . 7_665 ?
O1 U3 U2 56.46(11) . . ?
O2B U3 U2 78.5(10) . . ?
O2B U3 O1 111.2(12) . . ?
O2 Si1 O4 111.0(5) . . ?
O2 Si1 O5 99.1(4) . . ?
O3 Si1 O2 119.6(4) . . ?
O3 Si1 O4 108.7(4) . . ?
O3 Si1 O5 114.1(5) . . ?
O4 Si1 O5 102.9(4) . . ?
O2B Si1B O3B 132.9(15) . . ?
O2B Si1B O4B 124(2) . . ?
O2B Si1B O5B 127.2(15) . . ?
O3B Si1B O4B 86.5(13) . . ?
O3B Si1B O5B 85.1(13) . . ?
O4B Si1B O5B 85.7(13) . . ?
O21 Si2 O22 114.0(5) . . ?
O21 Si2 O23 114.2(5) . . ?
O21 Si2 O24 109.4(9) . . ?
O22 Si2 O23 103.7(5) . . ?
O24 Si2 O22 109.6(7) . . ?
O24 Si2 O23 105.4(7) . . ?
O21B Si2B O23B 112(2) . . ?
O21B Si2B O24B 108(5) . . ?
O22B Si2B O21B 112(2) . . ?
O22B Si2B O23B 108.5(16) . . ?
O22B Si2B O24B 108.4(18) . . ?
O24B Si2B O23B 108.0(18) . . ?
O41 Si4 O42 116.1(4) . . ?
O41 Si4 O43 110.2(4) . . ?
O41 Si4 O44 113.6(5) . . ?
O42 Si4 O44 100.8(5) . . ?
O43 Si4 O42 106.8(5) . . ?
O43 Si4 O44 108.6(5) . . ?
O41B Si4B O42B 113(2) . . ?
O41B Si4B O43B 107.7(19) . . ?
O41B Si4B O44B 113(3) . . ?
O42B Si4B O43B 108.2(13) . . ?
O42B Si4B O44B 107.5(13) . . ?
O43B Si4B O44B 107.7(13) . . ?
U1 O1 U1 180.0 . 7_665 ?
U1 O1 U2 161.79(5) . 7_665 ?
U1 O1 U2 18.21(5) 7_665 7_665 ?
U3 O1 U2 109.92(12) 7_665 . ?
U3 O1 U2 70.08(12) . . ?
Si1 O2 U1 174.2(4) . . ?
U3 O2B U2 59.7(7) . . ?
Si1B O2B U2 135.9(16) . . ?
Si1B O2B U3 164(2) . . ?
C1 O3 Si1 131.8(7) . . ?
C5 O4 Si1 126.4(6) . . ?
C9 O5 Si1 128.7(7) . . ?
Si2 O21 U1 172.9(6) . . ?
Si2B O21B U2 156(4) . . ?
C21 O22 Si2 130.0(6) . . ?
C25 O23 Si2 133.1(8) . . ?
C29 O24 Si2 135.8(15) . . ?
Si4 O41 U1 169.7(5) . . ?
Si4B O41B U2 174(2) . . ?
C41 O42 Si4 132.3(8) . . ?
C45 O43 Si4 131.1(6) . . ?
C49 O44 Si4 129.9(8) . . ?
O3 C1 C2 108.0(9) . . ?
O3 C1 C3 110.8(8) . . ?
O3 C1 C4 105.5(10) . . ?
C3 C1 C2 108.5(10) . . ?
C4 C1 C2 109.3(9) . . ?
C4 C1 C3 114.5(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 110.9(9) . . ?
O4 C5 C7 105.5(8) . . ?
O4 C5 C8 103.4(8) . . ?
C6 C5 C7 115.8(10) . . ?
C6 C5 C8 111.6(8) . . ?
C8 C5 C7 108.8(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C10 110.9(8) . . ?
O5 C9 C11 117.4(8) . . ?
O5 C9 C12 105.9(9) . . ?
C10 C9 C11 108.0(10) . . ?
C10 C9 C12 106.8(9) . . ?
C11 C9 C12 107.2(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C21 C22 108.8(8) . . ?
O22 C21 C23 106.5(9) . . ?
O22 C21 C24 105.0(9) . . ?
C22 C21 C23 110.0(11) . . ?
C22 C21 C24 112.8(9) . . ?
C23 C21 C24 113.2(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O23 C25 C26 110.7(12) . . ?
O23 C25 C27 104.4(12) . . ?
O23 C25 C28 111.9(11) . . ?
C27 C25 C26 112.9(11) . . ?
C27 C25 C28 110.4(12) . . ?
C28 C25 C26 106.6(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O24 C29 C30 107.1(12) . . ?
O24 C29 C31 106.7(11) . . ?
O24 C29 C32 113.5(12) . . ?
C31 C29 C30 104.6(10) . . ?
C32 C29 C30 109.6(10) . . ?
C32 C29 C31 114.7(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O42 C41 C42 113.2(11) . . ?
O42 C41 C43 105.2(13) . . ?
O42 C41 C44 106.4(10) . . ?
C42 C41 C43 107.2(12) . . ?
C42 C41 C44 111.1(14) . . ?
C43 C41 C44 113.7(12) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O43 C45 C46 110.3(8) . . ?
O43 C45 C48 103.1(9) . . ?
C47 C45 O43 114.1(8) . . ?
C47 C45 C46 114.2(12) . . ?
C47 C45 C48 111.4(11) . . ?
C48 C45 C46 102.5(11) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O44 C49 C50 105.2(10) . . ?
O44 C49 C51 110.7(10) . . ?
O44 C49 C52 107.1(12) . . ?
C50 C49 C51 109.3(12) . . ?
C52 C49 C50 111.4(11) . . ?
C52 C49 C51 112.7(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O61 K1 O61 58.9(4) . 2_656 ?
O61 K1 O64 150.54(19) . . ?
O61 K1 O64 150.54(19) 2_656 . ?
O61 K1 N1 59.2(3) 2_656 2_656 ?
O61 K1 N1 117.9(3) . 2_656 ?
O61 K1 N1 117.9(3) 2_656 . ?
O61 K1 N1 59.2(3) . . ?
O62 K1 O61 92.1(3) 2_656 2_656 ?
O62 K1 O61 92.1(3) . . ?
O62 K1 O61 126.8(3) 2_656 . ?
O62 K1 O61 126.8(3) . 2_656 ?
O62 K1 O62 137.2(5) 2_656 . ?
O62 K1 O63 61.4(4) . . ?
O62 K1 O63 61.4(4) 2_656 2_656 ?
O62 K1 O63 107.5(4) 2_656 . ?
O62 K1 O63 107.6(4) . 2_656 ?
O62 K1 O64 68.6(3) . . ?
O62 K1 O64 68.6(3) 2_656 . ?
O62 K1 N1 120.8(4) 2_656 . ?
O62 K1 N1 120.8(4) . 2_656 ?
O62 K1 N1 60.5(4) . . ?
O62 K1 N1 60.5(4) 2_656 2_656 ?
O63 K1 O61 89.9(3) 2_656 . ?
O63 K1 O61 89.9(3) . 2_656 ?
O63 K1 O61 115.1(3) . . ?
O63 K1 O61 115.1(3) 2_656 2_656 ?
O63 K1 O63 151.9(5) 2_656 . ?
O63 K1 O64 75.9(3) 2_656 . ?
O63 K1 O64 75.9(3) . . ?
O63 K1 N1 59.8(4) . 2_656 ?
O63 K1 N1 121.1(4) . . ?
O63 K1 N1 59.8(4) 2_656 . ?
O63 K1 N1 121.1(4) 2_656 2_656 ?
N1 K1 O64 91.5(3) . . ?
N1 K1 O64 91.5(3) 2_656 . ?
N1 K1 N1 177.0(5) . 2_656 ?
K1B K1B O61 54.7(3) 2_656 . ?
K1B K1B O62 53.4(13) 2_656 . ?
K1B K1B O63 113.5(16) 2_656 . ?
K1B K1B O64 83.6(2) 2_656 . ?
K1B K1B C68 133.5(15) 2_656 . ?
O61 K1B O61 58.4(6) 2_656 . ?
O61 K1B O62 125.5(6) 2_656 . ?
O61 K1B O63 114.2(7) 2_656 2_656 ?
O61 K1B O64 163.2(5) 2_656 . ?
O61 K1B O64 138.3(5) . . ?
O61 K1B N1 65.7(5) 2_656 2_656 ?
O61 K1B C64 82.1(4) 2_656 2_656 ?
O61 K1B C64 138.3(7) . 2_656 ?
O61 K1B C65 84.6(4) 2_656 2_656 ?
O61 K1B C65 128.4(6) . 2_656 ?
O61 K1B C68 134.2(7) . . ?
O61 K1B C68 96.9(6) 2_656 . ?
O62 K1B O61 125.8(7) 2_656 . ?
O62 K1B O61 84.8(3) . . ?
O62 K1B O61 99.7(4) 2_656 2_656 ?
O62 K1B O62 134.8(10) 2_656 . ?
O62 K1B O63 117.5(8) 2_656 . ?
O62 K1B O63 60.3(5) 2_656 2_656 ?
O62 K1B O63 97.7(5) . 2_656 ?
O62 K1B O64 65.9(4) . . ?
O62 K1B O64 69.8(5) 2_656 . ?
O62 K1B N1 67.3(4) 2_656 2_656 ?
O62 K1B C64 133.1(8) . 2_656 ?
O62 K1B C64 43.5(5) 2_656 2_656 ?
O62 K1B C65 145.8(9) . 2_656 ?
O62 K1B C65 21.9(4) 2_656 2_656 ?
O62 K1B C68 80.4(5) . . ?
O62 K1B C68 93.9(7) 2_656 . ?
O63 K1B O61 114.3(5) . . ?
O63 K1B O61 83.1(5) 2_656 . ?
O63 K1B O61 97.0(7) . 2_656 ?
O63 K1B O62 60.6(4) . . ?
O63 K1B O63 148.8(9) . 2_656 ?
O63 K1B O64 77.5(6) . . ?
O63 K1B O64 72.8(5) 2_656 . ?
O63 K1B N1 66.3(6) . 2_656 ?
O63 K1B C64 80.8(6) . 2_656 ?
O63 K1B C64 103.8(5) 2_656 2_656 ?
O63 K1B C65 81.0(5) 2_656 2_656 ?
O63 K1B C65 104.1(6) . 2_656 ?
O63 K1B C68 141.6(9) 2_656 . ?
O63 K1B C68 24.1(4) . . ?
O64 K1B C64 81.4(5) . 2_656 ?
O64 K1B C65 81.4(5) . 2_656 ?
O64 K1B C68 71.5(6) . . ?
N1 K1B O61 123.9(8) 2_656 . ?
N1 K1B O62 126.6(7) 2_656 . ?
N1 K1B O63 126.9(5) 2_656 2_656 ?
N1 K1B O64 97.7(6) 2_656 . ?
N1 K1B C64 24.9(4) 2_656 2_656 ?
N1 K1B C65 46.0(5) 2_656 2_656 ?
N1 K1B C68 46.7(5) 2_656 . ?
C65 K1B C64 23.9(4) 2_656 2_656 ?
C68 K1B C64 57.1(5) . 2_656 ?
C68 K1B C65 80.1(6) . 2_656 ?
K1B O61 K1B 12.3(5) 2_656 . ?
C61 O61 K1 114.8(7) . . ?
C61 O61 K1B 109.3(7) . . ?
C61 O61 K1B 120.7(7) . 2_656 ?
C62 O61 K1 116.7(6) . . ?
C62 O61 K1B 110.8(7) . 2_656 ?
C62 O61 K1B 122.0(7) . . ?
C62 O61 C61 111.1(9) . . ?
K1B O62 K1B 12.7(7) 2_656 . ?
C65 O62 K1 120.1(9) . . ?
C65 O62 K1B 125.7(10) . . ?
C65 O62 K1B 113.4(10) . 2_656 ?
C65 O62 C66 113.0(12) . . ?
C66 O62 K1 114.2(9) . . ?
C66 O62 K1B 120.1(10) . 2_656 ?
C66 O62 K1B 108.9(10) . . ?
K1 O63 K1B 5.77(11) . 2_656 ?
C67 O63 K1 109.7(10) . . ?
C67 O63 K1B 115.9(10) . . ?
C67 O63 K1B 104.5(10) . 2_656 ?
C68 O63 K1 110.0(9) . . ?
C68 O63 K1B 115.0(10) . 2_656 ?
C68 O63 K1B 104.5(9) . . ?
C68 O63 C67 114.5(11) . . ?
K1 O64 K1B 6.4(2) . 2_656 ?
K1B O64 K1B 12.7(5) 2_656 . ?
C70 O64 K1 126.9(9) . . ?
C70 O64 K1 126.9(9) 2_656 . ?
C70 O64 K1B 121.8(9) 2_656 . ?
C70 O64 K1B 121.8(9) . 2_656 ?
C70 O64 K1B 131.8(9) . . ?
C70 O64 K1B 131.8(9) 2_656 2_656 ?
C70 O64 C70 106.2(17) 2_656 . ?
K1B N1 K1B 0.3(2) 2_656 . ?
C63 N1 K1 110.1(9) . . ?
C63 N1 K1B 110.0(10) . 2_656 ?
C63 N1 K1B 109.8(10) . . ?
C64 N1 K1 104.2(10) . . ?
C64 N1 K1B 104.5(10) . . ?
C64 N1 K1B 104.2(11) . 2_656 ?
C64 N1 C63 111.1(12) . . ?
C64 N1 C69 115.2(13) . 2_656 ?
C69 N1 K1 106.7(9) 2_656 . ?
C69 N1 K1B 106.8(10) 2_656 2_656 ?
C69 N1 K1B 106.8(9) 2_656 . ?
C69 N1 C63 109.2(14) 2_656 . ?
O61 C61 C61 110.3(9) . 2_656 ?
O61 C61 H61A 109.6 . . ?
O61 C61 H61B 109.6 . . ?
C61 C61 H61A 109.6 2_656 . ?
C61 C61 H61B 109.6 2_656 . ?
H61A C61 H61B 108.1 . . ?
K1B C62 H62A 156.2 2_656 . ?
K1B C62 H62B 87.6 2_656 . ?
O61 C62 K1B 47.0(6) . 2_656 ?
O61 C62 H62A 109.6 . . ?
O61 C62 H62B 109.6 . . ?
O61 C62 C63 110.2(12) . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 K1B 80.3(8) . 2_656 ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
N1 C63 H63A 109.2 . . ?
N1 C63 H63B 109.2 . . ?
C62 C63 N1 112.1(11) . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
K1B C64 H64A 93.2 2_656 . ?
K1B C64 H64B 155.3 2_656 . ?
N1 C64 K1B 50.9(8) . 2_656 ?
N1 C64 H64A 108.1 . . ?
N1 C64 H64B 108.1 . . ?
H64A C64 H64B 107.3 . . ?
C65 C64 K1B 77.2(10) . 2_656 ?
C65 C64 N1 116.8(15) . . ?
C65 C64 H64A 108.1 . . ?
C65 C64 H64B 108.1 . . ?
K1B C65 H65A 149.1 2_656 . ?
K1B C65 H65B 97.7 2_656 . ?
O62 C65 K1B 44.7(7) . 2_656 ?
O62 C65 C64 114.8(14) . . ?
O62 C65 H65A 108.6 . . ?
O62 C65 H65B 108.6 . . ?
C64 C65 K1B 78.8(10) . 2_656 ?
C64 C65 H65A 108.6 . . ?
C64 C65 H65B 108.6 . . ?
H65A C65 H65B 107.5 . . ?
K1B C66 H66A 90.6 2_656 . ?
K1B C66 H66B 149.3 2_656 . ?
O62 C66 K1B 39.9(7) . 2_656 ?
O62 C66 H66A 109.6 . . ?
O62 C66 H66B 109.6 . . ?
O62 C66 C67 110.3(14) . . ?
H66A C66 H66B 108.1 . . ?
C67 C66 K1B 85.4(9) . 2_656 ?
C67 C66 H66A 109.6 . . ?
C67 C66 H66B 109.6 . . ?
O63 C67 C66 112.5(12) . . ?
O63 C67 H67A 109.1 . . ?
O63 C67 H67B 109.1 . . ?
C66 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
K1B C68 H68A 160.7 . . ?
K1B C68 H68B 78.2 . . ?
O63 C68 K1B 51.4(7) . . ?
O63 C68 H68A 109.8 . . ?
O63 C68 H68B 109.8 . . ?
O63 C68 C69 109.3(13) . . ?
H68A C68 H68B 108.3 . . ?
C69 C68 K1B 83.9(10) . . ?
C69 C68 H68A 109.8 . . ?
C69 C68 H68B 109.8 . . ?
K1B C69 H69A 100.7 . . ?
K1B C69 H69B 149.0 . . ?
N1 C69 K1B 48.5(7) 2_656 . ?
N1 C69 H69A 108.9 2_656 . ?
N1 C69 H69B 108.9 2_656 . ?
C68 C69 K1B 72.0(10) . . ?
C68 C69 N1 113.4(16) . 2_656 ?
C68 C69 H69A 108.9 . . ?
C68 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
O64 C70 H70A 109.4 . . ?
O64 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C71 C70 O64 111.0(14) . . ?
C71 C70 H70A 109.4 . . ?
C71 C70 H70B 109.4 . . ?
C70 C71 C71 104.4(8) . 2_656 ?
C70 C71 H71A 110.9 . . ?
C70 C71 H71B 110.9 . . ?
C71 C71 H71A 110.9 2_656 . ?
C71 C71 H71B 110.9 2_656 . ?
H71A C71 H71B 108.9 . . ?
O81 K2 O81 123.0(6) 2_556 . ?
O81 K2 N2 61.1(4) 2_556 2_556 ?
O81 K2 N2 119.2(4) . 2_556 ?
O81 K2 N2 119.2(4) 2_556 . ?
O81 K2 N2 61.1(4) . . ?
O81 K2 C86 106.8(5) 2_556 2_556 ?
O81 K2 C86 40.4(4) . 2_556 ?
O82 K2 O81 61.2(4) . 2_556 ?
O82 K2 O81 98.2(4) 2_556 2_556 ?
O82 K2 O81 61.2(4) 2_556 . ?
O82 K2 O81 98.2(4) . . ?
O82 K2 O82 138.5(7) . 2_556 ?
O82 K2 N2 58.5(4) 2_556 2_556 ?
O82 K2 N2 121.7(4) 2_556 . ?
O82 K2 N2 121.7(4) . 2_556 ?
O82 K2 N2 58.5(4) . . ?
O82 K2 C86 21.1(4) 2_556 2_556 ?
O82 K2 C86 125.5(5) . 2_556 ?
O83 K2 O81 96.8(4) 2_556 2_556 ?
O83 K2 O81 96.8(4) . . ?
O83 K2 O81 134.7(4) 2_556 . ?
O83 K2 O81 134.7(4) . 2_556 ?
O83 K2 O82 121.1(5) . 2_556 ?
O83 K2 O82 95.4(5) 2_556 2_556 ?
O83 K2 O82 95.4(5) . . ?
O83 K2 O82 121.1(5) 2_556 . ?
O83 K2 O83 60.7(6) 2_556 . ?
O83 K2 N2 59.7(4) . . ?
O83 K2 N2 119.8(4) . 2_556 ?
O83 K2 N2 119.8(4) 2_556 . ?
O83 K2 N2 59.7(4) 2_556 2_556 ?
O83 K2 C86 118.0(5) . 2_556 ?
O83 K2 C86 112.8(5) 2_556 2_556 ?
N2 K2 N2 179.5(5) 2_556 . ?
N2 K2 C86 101.3(4) . 2_556 ?
N2 K2 C86 78.9(4) 2_556 2_556 ?
K2B K2B O81 139.4(6) 2_556 . ?
K2B K2B O82 51.1(10) 2_556 . ?
K2B K2B O83 91.6(7) 2_556 . ?
K2B K2B N2 102.6(13) 2_556 . ?
K2B K2B C81 145.8(8) 2_556 . ?
K2B K2B C82 141.3(11) 2_556 . ?
K2B K2B C83 118.6(13) 2_556 . ?
K2B K2B C86 123.2(10) 2_556 2_556 ?
K2B K2B C88 92.5(10) 2_556 . ?
O81 K2B O82 98.2(6) . . ?
O81 K2B O82 70.4(6) . 2_556 ?
O81 K2B O83 117.5(7) . . ?
O81 K2B O83 157.5(8) . 2_556 ?
O81 K2B N2 69.5(6) . . ?
O81 K2B C81 24.0(5) . . ?
O81 K2B C82 21.9(4) . . ?
O81 K2B C83 44.3(5) . . ?
O81 K2B C86 45.8(6) . 2_556 ?
O81 K2B C88 104.7(7) . . ?
O82 K2B O82 127.2(8) 2_556 . ?
O82 K2B O83 96.6(6) 2_556 2_556 ?
O82 K2B N2 139.7(7) 2_556 . ?
O82 K2B C81 50.3(6) 2_556 . ?
O82 K2B C82 91.2(6) 2_556 . ?
O82 K2B C83 114.3(6) 2_556 . ?
O82 K2B C83 67.5(5) . . ?
O82 K2B C86 24.7(4) 2_556 2_556 ?
O82 K2B C88 158.0(8) 2_556 . ?
O82 K2B C88 74.3(6) . . ?
O83 K2B O82 141.4(8) . 2_556 ?
O83 K2B O82 104.2(6) 2_556 . ?
O83 K2B O82 90.4(6) . . ?
O83 K2B O83 61.4(7) . 2_556 ?
O83 K2B N2 122.6(6) 2_556 . ?
O83 K2B N2 65.2(5) . . ?
O83 K2B C81 122.6(7) . . ?
O83 K2B C81 135.0(7) 2_556 . ?
O83 K2B C82 153.1(7) 2_556 . ?
O83 K2B C82 97.1(6) . . ?
O83 K2B C83 146.7(6) 2_556 . ?
O83 K2B C83 85.8(6) . . ?
O83 K2B C86 119.3(7) 2_556 2_556 ?
O83 K2B C86 141.8(8) . 2_556 ?
O83 K2B C88 21.8(5) . . ?
O83 K2B C88 80.3(6) 2_556 . ?
N2 K2B O82 56.2(5) . . ?
N2 K2B C81 91.3(6) . . ?
N2 K2B C82 49.7(4) . . ?
N2 K2B C83 25.4(3) . . ?
N2 K2B C86 115.2(6) . 2_556 ?
N2 K2B C88 43.8(5) . . ?
C81 K2B O82 120.0(6) . . ?
C81 K2B C82 41.6(5) . . ?
C81 K2B C83 67.0(5) . . ?
C81 K2B C86 26.6(5) . 2_556 ?
C81 K2B C88 118.1(7) . . ?
C82 K2B O82 91.1(6) . . ?
C82 K2B C83 26.2(3) . . ?
C82 K2B C88 82.8(6) . . ?
C83 K2B C88 66.3(5) . . ?
C86 K2B O82 122.7(7) 2_556 . ?
C86 K2B C82 66.6(5) 2_556 . ?
C86 K2B C83 89.9(6) 2_556 . ?
C86 K2B C88 144.0(7) 2_556 . ?
C81 O81 K2 113.2(11) . . ?
C81 O81 K2B 108.7(12) . . ?
C82 O81 K2 118.4(12) . . ?
C82 O81 K2B 114.7(13) . . ?
C82 O81 C81 115.8(18) . . ?
K2B O82 K2B 23.9(5) 2_556 . ?
C85 O82 K2 117.8(12) . . ?
C85 O82 K2B 107.6(12) . . ?
C85 O82 K2B 131.3(13) . 2_556 ?
C86 O82 K2 111.1(13) . . ?
C86 O82 K2B 120.1(14) . . ?
C86 O82 K2B 102.4(13) . 2_556 ?
C86 O82 C85 119.3(16) . . ?
K2 O83 K2B 13.8(3) . 2_556 ?
C88 O83 K2 115.6(12) . . ?
C88 O83 K2B 115.2(13) . 2_556 ?
C88 O83 K2B 117.3(12) . . ?
C89 O83 K2 113.9(11) . . ?
C89 O83 K2B 102.8(11) . 2_556 ?
C89 O83 K2B 122.4(11) . . ?
C89 O83 C88 110.7(14) . . ?
C83 N2 K2 102.2(12) . . ?
C83 N2 K2B 96.2(12) . . ?
C83 N2 C87 113.8(11) . . ?
C84 N2 K2 108.6(12) . . ?
C84 N2 K2B 121.1(13) . . ?
C84 N2 C83 113.4(11) . . ?
C84 N2 C87 111.8(11) . . ?
C87 N2 K2 106.3(12) . . ?
C87 N2 K2B 99.3(12) . . ?
K2B C81 H81A 88.9 . . ?
K2B C81 H81B 156.1 . . ?
O81 C81 K2B 47.3(9) . . ?
O81 C81 H81A 109.7 . . ?
O81 C81 H81B 109.7 . . ?
O81 C81 C86 110(2) . 2_556 ?
H81A C81 H81B 108.2 . . ?
C86 C81 K2B 78.4(12) 2_556 . ?
C86 C81 H81A 109.7 2_556 . ?
C86 C81 H81B 109.7 2_556 . ?
K2B C82 H82A 151.4 . . ?
K2B C82 H82B 91.6 . . ?
O81 C82 K2B 43.4(9) . . ?
O81 C82 H82A 108.9 . . ?
O81 C82 H82B 108.9 . . ?
O81 C82 C83 113.3(19) . . ?
H82A C82 H82B 107.7 . . ?
C83 C82 K2B 83.2(11) . . ?
C83 C82 H82A 108.9 . . ?
C83 C82 H82B 108.9 . . ?
K2B C83 H83A 154.5 . . ?
K2B C83 H83B 97.9 . . ?
N2 C83 K2B 58.4(10) . . ?
N2 C83 C82 121.2(15) . . ?
N2 C83 H83A 107.0 . . ?
N2 C83 H83B 107.0 . . ?
C82 C83 K2B 70.6(11) . . ?
C82 C83 H83A 107.0 . . ?
C82 C83 H83B 107.0 . . ?
H83A C83 H83B 106.8 . . ?
N2 C84 H84A 109.8 . . ?
N2 C84 H84B 109.8 . . ?
N2 C84 C85 109.5(16) . . ?
H84A C84 H84B 108.2 . . ?
C85 C84 H84A 109.8 . . ?
C85 C84 H84B 109.8 . . ?
O82 C85 C84 110.1(17) . . ?
O82 C85 H85A 109.7 . . ?
O82 C85 H85B 109.7 . . ?
C84 C85 H85A 109.7 . . ?
C84 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
K2B C86 H86A 106.3 2_556 . ?
K2B C86 H86B 145.4 2_556 . ?
O82 C86 K2B 53.0(10) . 2_556 ?
O82 C86 C81 124.2(19) . 2_556 ?
O82 C86 H86A 106.3 . . ?
O82 C86 H86B 106.3 . . ?
C81 C86 K2B 75.0(13) 2_556 2_556 ?
C81 C86 H86A 106.3 2_556 . ?
C81 C86 H86B 106.3 2_556 . ?
H86A C86 H86B 106.4 . . ?
K2B C87 H87A 166.3 . . ?
K2B C87 H87B 79.3 . . ?
N2 C87 K2B 56.0(10) . . ?
N2 C87 H87A 110.3 . . ?
N2 C87 H87B 110.3 . . ?
N2 C87 C88 107.2(15) . . ?
H87A C87 H87B 108.5 . . ?
C88 C87 K2B 76.1(12) . . ?
C88 C87 H87A 110.3 . . ?
C88 C87 H87B 110.3 . . ?
K2B C88 H88A 149.0 . . ?
K2B C88 H88B 95.5 . . ?
O83 C88 K2B 40.9(9) . . ?
O83 C88 C87 107.7(18) . . ?
O83 C88 H88A 110.2 . . ?
O83 C88 H88B 110.2 . . ?
C87 C88 K2B 78.1(12) . . ?
C87 C88 H88A 110.2 . . ?
C87 C88 H88B 110.2 . . ?
H88A C88 H88B 108.5 . . ?
K2B C89 H89A 102.5 . . ?
K2B C89 H89A 81.7 2_556 . ?
K2B C89 H89B 164.1 2_556 . ?
K2B C89 H89B 142.7 . . ?
O83 C89 K2B 38.1(8) . . ?
O83 C89 K2B 54.5(9) . 2_556 ?
O83 C89 C89 109.7(14) . 2_556 ?
O83 C89 H89A 109.7 . . ?
O83 C89 H89B 109.7 . . ?
C89 C89 K2B 78.0(4) 2_556 . ?
C89 C89 K2B 77.2(4) 2_556 2_556 ?
C89 C89 H89A 109.7 2_556 . ?
C89 C89 H89B 109.7 2_556 . ?
H89A C89 H89B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U2 U3 O2B U2 -84.6(9) 7_665 . . . ?
U2 U3 O2B Si1B -164(12) . . . . ?
U2 U3 O2B Si1B 112(12) 7_665 . . . ?
Si1 O3 C1 C2 47.4(12) . . . . ?
Si1 O3 C1 C3 -71.3(13) . . . . ?
Si1 O3 C1 C4 164.3(9) . . . . ?
Si1 O4 C5 C6 -42.4(12) . . . . ?
Si1 O4 C5 C7 83.6(10) . . . . ?
Si1 O4 C5 C8 -162.2(7) . . . . ?
Si1 O5 C9 C10 88.2(10) . . . . ?
Si1 O5 C9 C11 -36.6(13) . . . . ?
Si1 O5 C9 C12 -156.3(7) . . . . ?
Si2 O22 C21 C22 -36.4(13) . . . . ?
Si2 O22 C21 C23 82.2(11) . . . . ?
Si2 O22 C21 C24 -157.5(8) . . . . ?
Si2 O23 C25 C26 70.2(16) . . . . ?
Si2 O23 C25 C27 -167.9(10) . . . . ?
Si2 O23 C25 C28 -48.5(17) . . . . ?
Si2 O24 C29 C30 -144.2(12) . . . . ?
Si2 O24 C29 C31 104.3(14) . . . . ?
Si2 O24 C29 C32 -23.1(18) . . . . ?
Si4 O42 C41 C42 -56(2) . . . . ?
Si4 O42 C41 C43 61.1(16) . . . . ?
Si4 O42 C41 C44 -178.0(11) . . . . ?
Si4 O43 C45 C46 -119.6(11) . . . . ?
Si4 O43 C45 C47 10.5(17) . . . . ?
Si4 O43 C45 C48 131.5(10) . . . . ?
Si4 O44 C49 C50 154.1(10) . . . . ?
Si4 O44 C49 C51 36.1(16) . . . . ?
Si4 O44 C49 C52 -87.2(14) . . . . ?
O1 U3 O2B U2 -46.8(9) . . . . ?
O1 U3 O2B Si1B 150(11) . . . . ?
O2 Si1 O3 C1 19.7(11) . . . . ?
O2 Si1 O4 C5 85.6(9) . . . . ?
O2 Si1 O5 C9 -178.5(7) . . . . ?
O3 Si1 O4 C5 -47.9(10) . . . . ?
O3 Si1 O5 C9 -50.2(8) . . . . ?
O3B Si1B O2B U2 -137(2) . . . . ?
O3B Si1B O2B U3 22(13) . . . . ?
O4 Si1 O3 C1 148.6(9) . . . . ?
O4 Si1 O5 C9 67.4(8) . . . . ?
O4B Si1B O2B U2 101(4) . . . . ?
O4B Si1B O2B U3 -100(12) . . . . ?
O5 Si1 O3 C1 -97.2(9) . . . . ?
O5 Si1 O4 C5 -169.2(8) . . . . ?
O5B Si1B O2B U2 -13(5) . . . . ?
O5B Si1B O2B U3 147(11) . . . . ?
O21 Si2 O22 C21 -35.0(10) . . . . ?
O21 Si2 O23 C25 -25.7(15) . . . . ?
O21 Si2 O24 C29 -177.5(12) . . . . ?
O22 Si2 O23 C25 98.9(13) . . . . ?
O22 Si2 O24 C29 56.8(14) . . . . ?
O22B Si2B O21B U2 96(6) . . . . ?
O23 Si2 O22 C21 -159.8(9) . . . . ?
O23 Si2 O24 C29 -54.3(15) . . . . ?
O23B Si2B O21B U2 -142(5) . . . . ?
O24 Si2 O22 C21 88.1(11) . . . . ?
O24 Si2 O23 C25 -145.9(15) . . . . ?
O24B Si2B O21B U2 -23(5) . . . . ?
O41 Si4 O42 C41 3.2(15) . . . . ?
O41 Si4 O43 C45 173.7(9) . . . . ?
O41 Si4 O44 C49 35.1(13) . . . . ?
O42 Si4 O41 U1 -32(3) . . . . ?
O42 Si4 O43 C45 46.8(11) . . . . ?
O42 Si4 O44 C49 160.0(11) . . . . ?
O43 Si4 O41 U1 -153(3) . . . . ?
O43 Si4 O42 C41 126.6(13) . . . . ?
O43 Si4 O44 C49 -87.9(11) . . . . ?
O44 Si4 O41 U1 84(3) . . . . ?
O44 Si4 O42 C41 -120.0(14) . . . . ?
O44 Si4 O43 C45 -61.2(11) . . . . ?
K1 O61 C61 C61 47.8(13) . . . 2_656 ?
K1 O61 C62 C63 -56.8(12) . . . . ?
K1 O62 C65 C64 -41.0(17) . . . . ?
K1 O62 C66 C67 50.8(15) . . . . ?
K1 O63 C67 C66 45.3(17) . . . . ?
K1 O63 C68 C69 -68.7(17) . . . . ?
K1 O64 C70 C71 174.0(14) . . . . ?
K1 N1 C63 C62 -39.0(17) . . . . ?
K1 N1 C64 C65 -43.2(15) . . . . ?
K1B O61 C61 C61 50.6(14) 2_656 . . 2_656 ?
K1B O61 C61 C61 45.5(12) . . . 2_656 ?
K1B O61 C62 K1B -5.9(3) . . . 2_656 ?
K1B O61 C62 C63 -53.9(12) 2_656 . . . ?
K1B O61 C62 C63 -59.9(13) . . . . ?
K1B O62 C65 K1B -3.3(5) . . . 2_656 ?
K1B O62 C65 C64 -39.6(17) 2_656 . . . ?
K1B O62 C65 C64 -42.9(19) . . . . ?
K1B O62 C66 K1B -6.6(3) . . . 2_656 ?
K1B O62 C66 C67 48.2(15) . . . . ?
K1B O62 C66 C67 54.8(17) 2_656 . . . ?
K1B O63 C67 C66 42.9(17) 2_656 . . . ?
K1B O63 C67 C66 47.8(18) . . . . ?
K1B O63 C68 K1B -6.8(3) 2_656 . . . ?
K1B O63 C68 C69 -64.9(17) . . . . ?
K1B O63 C68 C69 -71.7(18) 2_656 . . . ?
K1B O64 C70 C71 178.5(15) 2_656 . . . ?
K1B O64 C70 C71 168.7(14) . . . . ?
K1B N1 C63 C62 -38.8(17) . . . . ?
K1B N1 C63 C62 -39.0(17) 2_656 . . . ?
K1B N1 C64 K1B 0.1(3) . . . 2_656 ?
K1B N1 C64 C65 -43.0(16) 2_656 . . . ?
K1B N1 C64 C65 -42.9(15) . . . . ?
K1B C62 C63 N1 28.1(13) 2_656 . . . ?
K1B C64 C65 O62 27.2(12) 2_656 . . . ?
K1B C66 C67 O63 -35.1(14) 2_656 . . . ?
K1B C68 C69 N1 25.9(13) . . . 2_656 ?
O61 C62 C63 N1 64.9(17) . . . . ?
O62 C66 C67 O63 -66.8(19) . . . . ?
O63 C68 C69 K1B 45.4(12) . . . . ?
O63 C68 C69 N1 71(2) . . . 2_656 ?
O64 C70 C71 C71 14(3) . . . 2_656 ?
N1 C64 C65 K1B 32.9(12) . . . 2_656 ?
N1 C64 C65 O62 60.1(19) . . . . ?
C61 O61 C62 K1B -137.2(10) . . . 2_656 ?
C61 O61 C62 C63 168.9(10) . . . . ?
C62 O61 C61 C61 -177.1(11) . . . 2_656 ?
C63 N1 C64 K1B 118.4(15) . . . 2_656 ?
C63 N1 C64 C65 75.4(18) . . . . ?
C64 N1 C63 C62 -153.9(15) . . . . ?
C65 O62 C66 K1B 138.0(15) . . . 2_656 ?
C65 O62 C66 C67 -167.2(13) . . . . ?
C66 O62 C65 K1B -140.9(15) . . . 2_656 ?
C66 O62 C65 C64 179.5(14) . . . . ?
C67 O63 C68 K1B -127.9(15) . . . . ?
C67 O63 C68 C69 167.2(15) . . . . ?
C68 O63 C67 C66 169.6(16) . . . . ?
C69 N1 C63 C62 77.9(17) 2_656 . . . ?
C69 N1 C64 K1B -116.7(14) 2_656 . . 2_656 ?
C69 N1 C64 C65 -159.7(14) 2_656 . . . ?
C70 O64 C70 C71 -6.0(14) 2_656 . . . ?
K2 O81 C81 C86 41(2) . . . 2_556 ?
K2 O81 C82 C83 -38(2) . . . . ?
K2 O82 C85 C84 -57(2) . . . . ?
K2 O82 C86 C81 37(3) . . . 2_556 ?
K2 O83 C88 C87 -61.5(19) . . . . ?
K2 O83 C89 C89 48(3) . . . 2_556 ?
K2 N2 C83 C82 -45(2) . . . . ?
K2 N2 C84 C85 -45.3(17) . . . . ?
K2 N2 C87 C88 -48.6(16) . . . . ?
K2B O81 C81 C86 52(2) . . . 2_556 ?
K2B O81 C82 C83 -50.0(19) . . . . ?
K2B O82 C85 C84 -51(3) 2_556 . . . ?
K2B O82 C85 C84 -55(2) . . . . ?
K2B O82 C86 K2B 17.3(6) . . . 2_556 ?
K2B O82 C86 C81 25(3) 2_556 . . 2_556 ?
K2B O82 C86 C81 42(3) . . . 2_556 ?
K2B O83 C88 K2B -31.0(7) 2_556 . . . ?
K2B O83 C88 C87 -76.8(18) 2_556 . . . ?
K2B O83 C88 C87 -46(2) . . . . ?
K2B O83 C89 K2B -21.6(9) . . . 2_556 ?
K2B O83 C89 K2B 21.6(9) 2_556 . . . ?
K2B O83 C89 C89 57(2) 2_556 . . 2_556 ?
K2B O83 C89 C89 35(3) . . . 2_556 ?
K2B N2 C83 C82 -34(2) . . . . ?
K2B N2 C84 C85 -45.9(18) . . . . ?
K2B N2 C87 C88 -59.2(16) . . . . ?
K2B C82 C83 N2 30.4(18) . . . . ?
K2B C87 C88 O83 28.6(14) . . . . ?
O81 C82 C83 K2B 32.0(13) . . . . ?
O81 C82 C83 N2 62(3) . . . . ?
N2 C84 C85 O82 69(2) . . . . ?
N2 C87 C88 K2B 47.2(13) . . . . ?
N2 C87 C88 O83 76(2) . . . . ?
C81 O81 C82 K2B -128.0(19) . . . . ?
C81 O81 C82 C83 -177.9(16) . . . . ?
C82 O81 C81 K2B 130.9(19) . . . . ?
C82 O81 C81 C86 -177.5(17) . . . 2_556 ?
C83 N2 C84 C85 68(2) . . . . ?
C83 N2 C87 K2B -101.0(15) . . . . ?
C83 N2 C87 C88 -160.3(17) . . . . ?
C84 N2 C83 K2B -127.8(16) . . . . ?
C84 N2 C83 C82 -161.9(19) . . . . ?
C84 N2 C87 K2B 129.0(16) . . . . ?
C84 N2 C87 C88 70(2) . . . . ?
C85 O82 C86 K2B 154(2) . . . 2_556 ?
C85 O82 C86 C81 179(2) . . . 2_556 ?
C86 O82 C85 C84 164(2) . . . . ?
C87 N2 C83 K2B 103.0(15) . . . . ?
C87 N2 C83 C82 69(3) . . . . ?
C87 N2 C84 C85 -162.3(17) . . . . ?
C88 O83 C89 K2B 123.6(18) . . . 2_556 ?
C88 O83 C89 K2B 145(2) . . . . ?
C88 O83 C89 C89 -179(2) . . . 2_556 ?
C89 O83 C88 K2B -147(2) . . . . ?
C89 O83 C88 C87 167.1(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.867
####################################################################### 
# 
# 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_mk-889
_database_code_depnum_ccdc_archive 'CCDC 2277303'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H162 K O25 Si6 U2'
_chemical_formula_sum            'C72 H162 K O25 Si6 U2'
_chemical_formula_weight         2111.71
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H162 O25 Si6 K1 U2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.8351(7)
_cell_length_b                   31.0417(9)
_cell_length_c                   14.2077(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.240(6)
_cell_angle_gamma                90
_cell_volume                     5375.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17289
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      28.9230
_cell_measurement_theta_min      3.1090
_shelx_estimated_absorpt_T_max   0.590
_shelx_estimated_absorpt_T_min   0.372
_exptl_absorpt_coefficient_mu    3.172
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2162
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -3 1 0.1287
-2 -2 -1 0.1586
2 2 0 0.1480
1 -1 2 0.1945
2 1 -1 0.1774
1 0 -1 0.1959
-1 0 1 0.1538
-1 1 2 0.1771
-1 14 17 0.1575
-18 -9 2 0.1214
18 8 -3 0.1590
19 1 -12 0.1809
-2 42 5 0.0769
-14 25 0 0.1113
2 3 -1 0.1304
10 31 -13 0.1465
3 24 -16 0.1731
-2 -24 16 0.1622
-14 -17 -3 0.1309
3 -37 -10 0.1369
13 -32 -8 0.1353
17 -20 -4 0.1490
-17 4 -1 0.1207
-4 -40 -4 0.1214
6 -42 -1 0.1065
10 -34 1 0.1359
5 42 -2 0.0816
-1 41 -5 0.0874
-6 -42 1 0.1128
2 -41 5 0.1083
10 37 -5 0.1007
5 39 -9 0.1096
-6 -39 9 0.1130
-3 -37 10 0.1178
0 36 10 0.1113
-10 36 9 0.1102
-8 39 0 0.0753
-1 -1 1 0.1448
-1 -1 2 0.1703
0 -1 -1 0.1852

_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.186
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.6535 -2.6115 0.8465 -0.0182 -0.0696 0.0203
-1.8460 -1.6066 -1.0857 -0.0044 0.0165 0.1504
1.7160 2.4982 0.1391 0.0081 0.0322 -0.1137
1.1925 -1.0049 1.9323 -0.0138 -0.0860 -0.1301
2.0329 0.5645 -0.9912 -0.0505 0.0524 -0.0757
1.1004 -0.2137 -1.0301 -0.0441 0.0410 -0.0191
-1.1004 0.2137 1.0301 0.0441 -0.0410 0.0191
-1.2684 1.2057 2.0992 0.0819 -0.0707 -0.0185
-1.2984 13.5868 17.3673 0.5380 -0.5110 -0.6704
-17.5787 -9.1118 1.8166 0.2567 -0.2419 0.9357
18.1865 8.2006 -3.3613 -0.3103 0.2927 -0.9045
19.2220 1.4331 -12.2956 -0.5913 0.5595 -0.5808
-1.9511 42.4218 4.8910 0.8639 0.3580 -0.3542
-13.7833 25.4763 -0.3899 0.7455 0.3100 0.5900
1.5859 3.3898 -0.8076 0.0119 0.0809 -0.0769
9.9278 31.4240 -13.1984 0.1263 0.9620 -0.2422
2.6849 24.4375 -15.7367 0.1241 0.9496 0.2877
-2.3737 -24.0076 15.7466 -0.1233 -0.9435 -0.3076
-14.3861 -16.7619 -2.8391 -0.0207 -0.1493 0.9886
2.8333 -37.1217 -10.3615 -0.8757 -0.0700 0.4777
12.9774 -32.4197 -7.8711 -0.9784 -0.0774 -0.1915
16.6881 -20.1151 -3.9150 -0.7828 -0.0614 -0.6193
-16.7772 4.0941 -0.7040 0.4315 0.0332 0.9015
-4.0322 -39.9843 -4.2204 -0.6785 -0.3697 0.6348
5.5368 -41.8226 -1.4026 -0.8782 -0.4775 0.0266
10.3544 -34.2899 0.6455 -0.8205 -0.4457 -0.3581
4.7146 42.4503 -1.8995 0.6113 0.6456 -0.4577
-1.4937 41.4900 -4.7005 0.6879 0.7257 -0.0127
-5.7820 -41.6325 1.3231 -0.5823 -0.6152 0.5314
2.0248 -40.9897 4.8998 -0.6877 -0.7255 -0.0266
10.0459 37.4874 -5.4847 0.3505 0.7374 -0.5774
4.6918 38.5445 -9.4684 0.4252 0.8931 -0.1470
-6.3755 -39.1122 8.5112 -0.4129 -0.8676 0.2771
-2.6089 -37.0053 10.3777 -0.4300 -0.9028 -0.0091
-0.2634 35.7691 10.2939 0.7942 0.0623 -0.6045
-10.4596 35.5777 9.0625 0.9968 0.0790 -0.0091
-8.0814 38.8283 0.3852 0.8660 0.4711 0.1677
-0.9514 -0.7280 0.9689 0.0234 -0.0505 0.0195
-0.9704 -0.6778 1.9768 0.0404 -0.0897 -0.0176
0.1680 -0.9919 -1.0691 -0.0378 0.0297 0.0375

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37630
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.831
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  21.00   1.00   35.00    --   11.42-102.00 -14.00   26
  2  ω     39.00  76.00   1.00   35.00    --   11.42 178.00 -90.00   37
  3  ω    -14.00  12.00   1.00   35.00    --   11.42 -99.00 -60.00   26
  4  ω     56.00  99.00   1.00   35.00    --   11.42 178.00  90.00   43
  5  ω    -44.00  14.00   1.00   35.00    --  -11.81  77.00 120.00   58
  6  ω    -41.00  21.00   1.00   35.00    --  -11.81 -77.00-150.00   62
  7  ω     -6.00  19.00   1.00   35.00    --  -11.81 -77.00 120.00   25
  8  ω    -40.00 -13.00   1.00   35.00    --  -11.81 -77.00 120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0220905000
_diffrn_orient_matrix_UB_12      0.0175508000
_diffrn_orient_matrix_UB_13      0.0155980000
_diffrn_orient_matrix_UB_21      0.0028795000
_diffrn_orient_matrix_UB_22      0.0131232000
_diffrn_orient_matrix_UB_23      -0.0394748000
_diffrn_orient_matrix_UB_31      -0.0537435000
_diffrn_orient_matrix_UB_32      -0.0064933000
_diffrn_orient_matrix_UB_33      -0.0375373000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_full    0.724
_reflns_Friedel_fraction_max     0.702
_reflns_number_gt                13699
_reflns_number_total             18660
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Flack x determined using 4328 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         18660
_refine_ls_number_restraints     3252
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O29-C88 = O31-C104
 1.43 with sigma of 0.02
 C102-C100 = C100-C98 = C97-C100 = C90-C88 = C89-C88 = C91-C88
 1.54 with sigma of 0.02
 C106-C104
 1.54 with sigma of 0.02
 C104-C105 = C104-C107
 1.54 with sigma of 0.02
 C89-O29
 2.5 with sigma of 0.02
 O31-C104 = O34-C108 = O29-C88 = O32-C92 = O33-C96
 1.43 with sigma of 0.02
 C96-O30
 1.43 with sigma of 0.02
 O33-C100
 1.43 with sigma of 0.02
 C67-C64 = C65-C64 = C66-C64
 1.54 with sigma of 0.02
 C84-O27
 1.43 with sigma of 0.02
 C85-C84
 1.54 with sigma of 0.02
 C84-C87
 1.54 with sigma of 0.02
 C84-C86
 1.54 with sigma of 0.02
 O23-C72 = O26-C76 = O25-C68 = O22-C64 = O27-C84 = O24-C80
 1.43 with sigma of 0.02
 C96-C101 = C99-C96 = C97-C96 = C100-C98 = C102-C100 = C103-C100
 1.54 with sigma of 0.02
 O33-C96 = O30-C100
 1.43 with sigma of 0.02
 O33-C99
 2.5 with sigma of 0.02
 O33-C97
 2.5 with sigma of 0.02
 C99-O33
 2.5 with sigma of 0.02
 C103-O30
 2.5 with sigma of 0.02
 C102-O30
 2.5 with sigma of 0.02
 O25-C68 = O22-C64
 1.43 with sigma of 0.02
 C51-C48 = C49-C48 = C50-C48
 1.54 with sigma of 0.02
 O16-C48 = O13-C32 = O14-C44 = O11-C36 = O15-C40 = O12-C28
 1.43 with sigma of 0.02
 O33-C100 = O30-C96
 1.43 with sigma of 0.02
 C99-C96 = C97-C96 = C96-C98 = C102-C100 = C100-C101 = C103-C100
 1.54 with sigma of 0.02
 C101-O33
 2.5 with sigma of 0.02
 C102-O33
 2.5 with sigma of 0.02
 C103-O33
 2.5 with sigma of 0.02
 C99-O30
 2.5 with sigma of 0.02
 C98-O30
 2.5 with sigma of 0.02
 C97-O30
 2.5 with sigma of 0.02
 C45-C44 = C47-C44 = C46-C44 = C38-C36 = C37-C36 = C39-C36
 1.54 with sigma of 0.02
 K1-C9
 3.7 with sigma of 0.02
 C98-C102 \\sim C102-C97 \\sim C98-C97
 with sigma of 0.02
 C90-C89 \\sim C89-C91 \\sim C90-C91
 with sigma of 0.02
 C106-C105 \\sim C105-C107 \\sim C106-C107
 with sigma of 0.02
 Si7-O29 \\sim Si7-O32
 with sigma of 0.02
 Si7-O31 \\sim Si7-O34
 with sigma of 0.02
 O29-C88 \\sim O32-C92
 with sigma of 0.02
 C88-C91 \\sim C92-C95
 with sigma of 0.02
 C88-C90 \\sim C92-C94
 with sigma of 0.02
 C88-C89 \\sim C92-C93
 with sigma of 0.02
 C107-C104 \\sim C111-C108
 with sigma of 0.02
 C98-C100 \\sim C101-C96
 with sigma of 0.02
 C100-C102 \\sim C96-C99
 with sigma of 0.02
 C100-C97 \\sim C96-C103
 with sigma of 0.02
 C105-C104 \\sim C109-C108
 with sigma of 0.02
 O31-C104 \\sim O34-C108
 with sigma of 0.02
 C104-C106 \\sim C108-C110
 with sigma of 0.02
 Si7-C88 \\sim Si7-C92
 with sigma of 0.02
 Si7-C100 \\sim Si7-C96
 with sigma of 0.02
 Si7-C104 \\sim Si7-C108
 with sigma of 0.02
 O29-C91 \\sim O32-C95
 with sigma of 0.02
 O29-C90 \\sim O32-C94
 with sigma of 0.02
 O29-C89 \\sim O32-C93
 with sigma of 0.02
 C107-C105 \\sim C111-C109
 with sigma of 0.02
 C107-O31 \\sim C111-O34
 with sigma of 0.02
 C107-C106 \\sim C111-C110
 with sigma of 0.02
 C98-C102 \\sim C101-C99
 with sigma of 0.02
 C98-C97 \\sim C101-C103
 with sigma of 0.02
 C91-C90 \\sim C95-C94
 with sigma of 0.02
 C91-C89 \\sim C95-C93
 with sigma of 0.02
 C90-C89 \\sim C94-C93
 with sigma of 0.02
 C105-O31 \\sim C109-O34
 with sigma of 0.02
 C105-C106 \\sim C109-C110
 with sigma of 0.02
 O31-C106 \\sim O34-C110
 with sigma of 0.02
 C102-C97 \\sim C99-C103
 with sigma of 0.02
 Si7-O31 \\sim Si7-O34 \\sim Si7-O29 \\sim Si7-O32 \\sim Si7-O33
 with sigma of 0.02
 Si7-O30 \\sim Si7-O33 \\sim Si7-O31 \\sim Si7-O34 \\sim Si7-O29 \\sim Si7-O32
 with sigma of 0.02
 O30-O29 \\sim O29-O31
 with sigma of 0.02
 O33-O32 \\sim O32-O34
 with sigma of 0.02
 C67-C65 \\sim C65-C66 \\sim C66-C67
 with sigma of 0.02
 Si6-O22 \\sim Si6-O25
 with sigma of 0.02
 Si6-O23 \\sim Si6-O26
 with sigma of 0.02
 Si6-O24 \\sim Si6-O27
 with sigma of 0.02
 O22-C64 \\sim O25-C68
 with sigma of 0.02
 O23-C72 \\sim O26-C76
 with sigma of 0.02
 C72-C75 \\sim C76-C78
 with sigma of 0.02
 C72-C73 \\sim C76-C77
 with sigma of 0.02
 C72-C74 \\sim C76-C79
 with sigma of 0.02
 C64-C66 \\sim C68-C71
 with sigma of 0.02
 C64-C65 \\sim C68-C69
 with sigma of 0.02
 C64-C67 \\sim C68-C70
 with sigma of 0.02
 Si6-C72 \\sim Si6-C76
 with sigma of 0.02
 Si6-C64 \\sim Si6-C68
 with sigma of 0.02
 O22-C66 \\sim O25-C71
 with sigma of 0.02
 O22-C65 \\sim O25-C69
 with sigma of 0.02
 O22-C67 \\sim O25-C70
 with sigma of 0.02
 O23-C75 \\sim O26-C78
 with sigma of 0.02
 O23-C73 \\sim O26-C77
 with sigma of 0.02
 O23-C74 \\sim O26-C79
 with sigma of 0.02
 C75-C73 \\sim C78-C77
 with sigma of 0.02
 C75-C74 \\sim C78-C79
 with sigma of 0.02
 C73-C74 \\sim C77-C79
 with sigma of 0.02
 C66-C65 \\sim C71-C69
 with sigma of 0.02
 C66-C67 \\sim C71-C70
 with sigma of 0.02
 C65-C67 \\sim C69-C70
 with sigma of 0.02
 C87-C86 \\sim C86-C85 \\sim C87-C85
 with sigma of 0.02
 O26-O25 \\sim O25-O27
 with sigma of 0.02
 O23-O22 \\sim O22-O24
 with sigma of 0.02
 Si6-O22 \\sim Si6-O25 \\sim Si6-O27 \\sim Si6-O24 \\sim Si6-O26 \\sim Si6-O23
 with sigma of 0.02
 C99-C101 \\sim C101-C97 \\sim C97-C99
 with sigma of 0.02
 C103-C98 \\sim C98-C102 \\sim C103-C102
 with sigma of 0.02
 Si3-O11 \\sim Si4-O14
 with sigma of 0.02
 Si3-O13 \\sim Si4-O16
 with sigma of 0.02
 Si3-O12 \\sim Si4-O15
 with sigma of 0.02
 O11-C36 \\sim O14-C44
 with sigma of 0.02
 O13-C32 \\sim O16-C48
 with sigma of 0.02
 O12-C28 \\sim O15-C40
 with sigma of 0.02
 C30-C28 \\sim C41-C40
 with sigma of 0.02
 C28-C31 \\sim C40-C43
 with sigma of 0.02
 C28-C29 \\sim C40-C42
 with sigma of 0.02
 C36-C39 \\sim C44-C47
 with sigma of 0.02
 C36-C37 \\sim C44-C46
 with sigma of 0.02
 C36-C38 \\sim C44-C45
 with sigma of 0.02
 C32-C34 \\sim C48-C51
 with sigma of 0.02
 C32-C35 \\sim C48-C49
 with sigma of 0.02
 C32-C33 \\sim C48-C50
 with sigma of 0.02
 Si3-C28 \\sim Si4-C40
 with sigma of 0.02
 Si3-C36 \\sim Si4-C44
 with sigma of 0.02
 Si3-C32 \\sim Si4-C48
 with sigma of 0.02
 O10-O11 \\sim O10-O14
 with sigma of 0.02
 O10-O13 \\sim O10-O16
 with sigma of 0.02
 O10-O12 \\sim O10-O15
 with sigma of 0.02
 O11-O13 \\sim O14-O16
 with sigma of 0.02
 O11-O12 \\sim O14-O15
 with sigma of 0.02
 O11-C39 \\sim O14-C47
 with sigma of 0.02
 O11-C37 \\sim O14-C46
 with sigma of 0.02
 O11-C38 \\sim O14-C45
 with sigma of 0.02
 O13-O12 \\sim O16-O15
 with sigma of 0.02
 O13-C34 \\sim O16-C51
 with sigma of 0.02
 O13-C35 \\sim O16-C49
 with sigma of 0.02
 O13-C33 \\sim O16-C50
 with sigma of 0.02
 O12-C30 \\sim O15-C41
 with sigma of 0.02
 O12-C31 \\sim O15-C43
 with sigma of 0.02
 O12-C29 \\sim O15-C42
 with sigma of 0.02
 C30-C31 \\sim C41-C43
 with sigma of 0.02
 C30-C29 \\sim C41-C42
 with sigma of 0.02
 C31-C29 \\sim C43-C42
 with sigma of 0.02
 C39-C37 \\sim C47-C46
 with sigma of 0.02
 C39-C38 \\sim C47-C45
 with sigma of 0.02
 C37-C38 \\sim C46-C45
 with sigma of 0.02
 C34-C35 \\sim C51-C49
 with sigma of 0.02
 C34-C33 \\sim C51-C50
 with sigma of 0.02
 C35-C33 \\sim C49-C50
 with sigma of 0.02
 C49-C51 \\sim C51-C50
 with sigma of 0.02
 Si3-O10 \\sim Si4-O10
 with sigma of 0.02
 Si4-O14 \\sim Si4-O15 \\sim Si4-O16 \\sim Si3-O13 \\sim Si3-O12 \\sim Si3-O11
 with sigma of 0.02
 C99-C98 \\sim C98-C97 \\sim C99-C97
 with sigma of 0.02
 C102-C101 \\sim C101-C103 \\sim C102-C103
 with sigma of 0.02
 C62-C60 \\sim C63-C60 \\sim C61-C60 \\sim C59-C56 \\sim C58-C56 \\sim C57-C56
\\sim C54-C52 \\sim C55-C52
 \\sim C53-C52
 with sigma of 0.02
 C62-C63 \\sim C63-C61 \\sim C61-C62
 with sigma of 0.02
 C59-C58 \\sim C58-C57 \\sim C57-C59
 with sigma of 0.02
 C54-C55 \\sim C55-C53 \\sim C53-C54
 with sigma of 0.02
 C19-C13 \\sim C15-C13 \\sim C18-C13 \\sim C16-C13 \\sim C17-C13 \\sim C14-C13
 with sigma of 0.02
 C19-C17 \\sim C17-C18 \\sim C18-C19
 with sigma of 0.02
 C15-C14 \\sim C14-C16 \\sim C15-C16
 with sigma of 0.02
 C45-C46 \\sim C46-C47 \\sim C45-C47
 with sigma of 0.02
 C38-C37 \\sim C37-C39 \\sim C38-C39
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si7 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33 \\sim O34 \\sim C88 \\sim
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim
C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104
\\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si6 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25 \\sim O26 \\sim O27 \\sim
C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim
C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si3 \\sim Si4 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C63) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C61)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O22, O23, O24, C64, C65, C66, C67, C72, C73, C74, C75, C80, C81, C82, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, O26, O27, C68, C69, C70, C71, C76, C77, C78, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O32)=Sof(O33)=Sof(O34)=Sof(C92)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C100)=Sof(C101)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C102)=Sof(H10G)=
 Sof(H10H)=Sof(H10I)=Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C108)=
 Sof(C109)=Sof(H10V)=Sof(H10W)=Sof(H10X)=Sof(C110)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C111)=Sof(H11G)=Sof(H11H)=Sof(H11I)=1-FVAR(1)
 Sof(O29)=Sof(O30)=Sof(O31)=Sof(C88)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C96)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C98)=Sof(H98A)=Sof(H98B)=
 Sof(H98C)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C104)=Sof(C105)=Sof(H10M)=
 Sof(H10N)=Sof(H10O)=Sof(C106)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C107)=
 Sof(H10S)=Sof(H10T)=Sof(H10U)=FVAR(1)
 Sof(O25)=Sof(O26)=Sof(O27)=Sof(C68)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C76)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C84)=Sof(C85)=Sof(H85A)=
 Sof(H85B)=Sof(H85C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C87)=Sof(H87A)=
 Sof(H87B)=Sof(H87C)=1-FVAR(2)
 Sof(O22)=Sof(O23)=Sof(O24)=Sof(C64)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C72)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=
 Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C80)=Sof(C81)=Sof(H81A)=
 Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C83)=Sof(H83A)=
 Sof(H83B)=Sof(H83C)=FVAR(2)
 Sof(Si4)=Sof(O14)=Sof(O15)=Sof(O16)=Sof(C40)=Sof(C41)=Sof(H41A)=Sof(H41B)=
 Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C44)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(C49)=
 Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(H51C)=1-FVAR(3)
 Sof(Si3)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(C28)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(C37)=
 Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=
 Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(3)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(4)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(4)
 Fixed X: U1(0.118131) U2(0.18205)
 Fixed Y: U1(0.55823) U2(0.44234)
 Fixed Z: U1(0.369821) U2(0.41286)
6.a Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,
 H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,
 H78B,H78C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C),
 C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C93(H93A,
 H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C),
 C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C101(H10D,H10E,H10F), C102(H10G,H10H,
 H10I), C103(H10J,H10K,H10L), C105(H10M,H10N,H10O), C106(H10P,H10Q,H10R),
 C107(H10S,H10T,H10U), C109(H10V,H10W,H10X), C110(H11D,H11E,H11F), C111(H11G,
 H11H,H11I)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.118131 0.558230 0.369821 0.03137(11) Uani 1 1 d . . . . .
U2 U 0.182050 0.442340 0.412860 0.04392(15) Uani 1 1 d . . . . .
K1 K 0.1714(3) 0.66850(9) 0.3360(2) 0.0504(7) Uani 1 1 d D . . . .
Si1 Si -0.0736(3) 0.65019(12) 0.3509(3) 0.0451(8) Uani 1 1 d . . . . .
Si2 Si 0.1345(3) 0.60233(10) 0.1288(3) 0.0357(7) Uani 1 1 d . . . . .
Si3 Si 0.3562(7) 0.6225(3) 0.5735(7) 0.0666(15) Uani 0.701(13) 1 d D U P A 1
Si4 Si 0.3527(17) 0.6245(7) 0.5750(16) 0.069(2) Uani 0.299(13) 1 d D U P A 2
Si5 Si -0.0516(3) 0.46493(12) 0.4102(3) 0.0507(9) Uani 1 1 d . . . . .
Si6 Si 0.1965(3) 0.36572(12) 0.2167(3) 0.0523(9) Uani 1 1 d D U . . .
Si7 Si 0.4016(3) 0.40096(13) 0.6740(3) 0.0529(9) Uani 1 1 d D U . . .
O1 O 0.2154(7) 0.5080(3) 0.3797(8) 0.051(2) Uani 1 1 d . . . . .
O2 O 0.0031(6) 0.6098(3) 0.3632(7) 0.0411(15) Uani 1 1 d . . . . .
O3 O -0.1969(7) 0.6446(3) 0.2558(8) 0.0542(19) Uani 1 1 d . . . . .
O4 O -0.0869(8) 0.6609(3) 0.4563(8) 0.057(2) Uani 1 1 d . . . . .
O5 O -0.0214(8) 0.6910(3) 0.3190(8) 0.0571(17) Uani 1 1 d . . . . .
O6 O 0.1190(7) 0.5884(2) 0.2295(6) 0.0365(15) Uani 1 1 d . . . . .
O7 O 0.0310(7) 0.5919(3) 0.0143(7) 0.0496(19) Uani 1 1 d . . . . .
O8 O 0.2408(7) 0.5812(3) 0.1251(7) 0.0464(18) Uani 1 1 d . . . . .
O9 O 0.1608(7) 0.6541(2) 0.1452(7) 0.0449(16) Uani 1 1 d . . . . .
O10 O 0.2523(7) 0.5993(3) 0.4839(7) 0.0484(16) Uani 1 1 d D . . . .
O11 O 0.3413(12) 0.6728(4) 0.5342(11) 0.070(2) Uani 0.701(13) 1 d D U P A 1
O12 O 0.4703(9) 0.6032(6) 0.5878(13) 0.080(3) Uani 0.701(13) 1 d D U P A 1
O13 O 0.3630(14) 0.6237(6) 0.6923(9) 0.078(3) Uani 0.701(13) 1 d D U P A 1
O14 O 0.319(2) 0.6747(6) 0.542(2) 0.070(3) Uani 0.299(13) 1 d D U P A 2
O15 O 0.4711(16) 0.6164(12) 0.582(3) 0.079(3) Uani 0.299(13) 1 d D U P A 2
O16 O 0.367(3) 0.6150(10) 0.6946(15) 0.078(3) Uani 0.299(13) 1 d D U P A 2
O17 O 0.0359(8) 0.4968(3) 0.4022(7) 0.048(2) Uani 1 1 d . . . . .
O18 O -0.0583(9) 0.4661(3) 0.5210(9) 0.074(3) Uani 1 1 d . . . . .
O19 O -0.1789(9) 0.4697(4) 0.3146(10) 0.078(3) Uani 1 1 d . . . . .
O20 O 0.0064(9) 0.4182(3) 0.4131(9) 0.073(2) Uani 1 1 d . . . . .
O21 O 0.1760(8) 0.4019(3) 0.2834(7) 0.0562(19) Uani 1 1 d . U . . .
O22 O 0.1425(11) 0.3799(5) 0.0936(10) 0.067(3) Uani 0.618(9) 1 d D U P B 1
O23 O 0.1494(14) 0.3207(4) 0.2322(13) 0.059(3) Uani 0.618(9) 1 d D U P B 1
O24 O 0.3273(10) 0.3566(5) 0.2599(12) 0.060(2) Uani 0.618(9) 1 d D U P B 1
O25 O 0.0972(18) 0.3582(7) 0.0977(12) 0.066(3) Uani 0.382(9) 1 d D U P B 2
O26 O 0.196(2) 0.3199(5) 0.2708(18) 0.056(3) Uani 0.382(9) 1 d D U P B 2
O27 O 0.2991(16) 0.3748(8) 0.196(2) 0.063(3) Uani 0.382(9) 1 d D U P B 2
O28 O 0.3141(10) 0.4185(4) 0.5608(8) 0.081(3) Uani 1 1 d . . . . .
O29 O 0.4006(14) 0.3511(4) 0.6929(14) 0.059(2) Uani 0.524(7) 1 d D U P C 1
O30 O 0.5316(13) 0.4099(6) 0.7300(17) 0.086(3) Uani 0.524(7) 1 d D U P C 1
O31 O 0.3795(19) 0.4226(5) 0.7667(13) 0.074(3) Uani 0.524(7) 1 d D U P C 1
O32 O 0.4460(16) 0.3551(4) 0.6639(17) 0.069(3) Uani 0.476(7) 1 d D U P C 2
O33 O 0.4930(13) 0.4357(6) 0.7101(17) 0.081(3) Uani 0.476(7) 1 d D U P C 2
O34 O 0.3426(17) 0.3942(8) 0.7469(14) 0.074(3) Uani 0.476(7) 1 d D U P C 2
C1 C -0.2979(12) 0.6291(5) 0.2492(13) 0.064(3) Uani 1 1 d . . . . .
C2 C -0.2725(12) 0.5903(5) 0.3281(12) 0.064(3) Uani 1 1 d . . . . .
H2A H -0.341264 0.579384 0.323063 0.096 Uiso 1 1 calc R U . . .
H2B H -0.224353 0.600027 0.401307 0.096 Uiso 1 1 calc R U . . .
H2C H -0.236160 0.567377 0.309287 0.096 Uiso 1 1 calc R U . . .
C3 C -0.3669(13) 0.6130(6) 0.1306(13) 0.076(4) Uani 1 1 d . . . . .
H3A H -0.321308 0.594302 0.112179 0.113 Uiso 1 1 calc R U . . .
H3B H -0.391379 0.637887 0.082366 0.113 Uiso 1 1 calc R U . . .
H3C H -0.430882 0.596900 0.123492 0.113 Uiso 1 1 calc R U . . .
C4 C -0.3535(14) 0.6639(5) 0.2784(15) 0.082(4) Uani 1 1 d . . . . .
H4A H -0.429744 0.655519 0.255678 0.123 Uiso 1 1 calc R U . . .
H4B H -0.352311 0.690711 0.242745 0.123 Uiso 1 1 calc R U . . .
H4C H -0.315091 0.668128 0.355985 0.123 Uiso 1 1 calc R U . . .
C5 C -0.0134(14) 0.6701(5) 0.5655(12) 0.068(3) Uani 1 1 d . . . . .
C6 C -0.0734(17) 0.6560(5) 0.6255(15) 0.086(4) Uani 1 1 d . . . . .
H6A H -0.032062 0.665105 0.700238 0.129 Uiso 1 1 calc R U . . .
H6B H -0.080780 0.624561 0.622169 0.129 Uiso 1 1 calc R U . . .
H6C H -0.146455 0.669200 0.592968 0.129 Uiso 1 1 calc R U . . .
C7 C 0.0035(18) 0.7171(5) 0.5795(15) 0.091(5) Uani 1 1 d . . . . .
H7A H -0.063643 0.730843 0.571880 0.137 Uiso 1 1 calc R U . . .
H7B H 0.021101 0.728515 0.525041 0.137 Uiso 1 1 calc R U . . .
H7C H 0.064134 0.723245 0.650661 0.137 Uiso 1 1 calc R U . . .
C8 C 0.0944(14) 0.6460(6) 0.6051(14) 0.084(4) Uani 1 1 d . . . . .
H8A H 0.145567 0.655730 0.677460 0.125 Uiso 1 1 calc R U . . .
H8B H 0.125757 0.651804 0.557314 0.125 Uiso 1 1 calc R U . . .
H8C H 0.081389 0.615035 0.606046 0.125 Uiso 1 1 calc R U . . .
C9 C -0.0679(14) 0.7321(5) 0.2654(15) 0.079(3) Uani 1 1 d D . . . .
C10 C -0.1544(17) 0.7481(5) 0.2935(17) 0.094(5) Uani 1 1 d . . . . .
H10A H -0.208865 0.725403 0.278833 0.140 Uiso 1 1 calc R U . . .
H10B H -0.190576 0.773570 0.250294 0.140 Uiso 1 1 calc R U . . .
H10C H -0.119734 0.755733 0.369395 0.140 Uiso 1 1 calc R U . . .
C11 C 0.0290(17) 0.7633(5) 0.3028(18) 0.095(5) Uani 1 1 d . . . . .
H11A H 0.065589 0.765364 0.380928 0.143 Uiso 1 1 calc R U . . .
H11B H 0.002379 0.791790 0.271720 0.143 Uiso 1 1 calc R U . . .
H11C H 0.081143 0.752620 0.279771 0.143 Uiso 1 1 calc R U . . .
C12 C -0.1146(16) 0.7220(6) 0.1434(15) 0.089(4) Uani 1 1 d . . . . .
H12A H -0.054309 0.713529 0.129357 0.133 Uiso 1 1 calc R U . . .
H12B H -0.150742 0.747695 0.101395 0.133 Uiso 1 1 calc R U . . .
H12C H -0.167775 0.698402 0.123124 0.133 Uiso 1 1 calc R U . . .
C13 C -0.0855(12) 0.5940(4) -0.0311(10) 0.058(3) Uani 1 1 d D . . . .
C14 C -0.1268(19) 0.6063(8) 0.0466(18) 0.062(6) Uani 0.60(2) 1 d D . P D 1
H14A H -0.122714 0.581211 0.090254 0.093 Uiso 0.60(2) 1 calc R U P D 1
H14B H -0.203053 0.616025 0.006851 0.093 Uiso 0.60(2) 1 calc R U P D 1
H14C H -0.081287 0.629556 0.092984 0.093 Uiso 0.60(2) 1 calc R U P D 1
C15 C -0.141(2) 0.5544(8) -0.088(2) 0.099(9) Uani 0.60(2) 1 d D . P D 1
H15A H -0.086081 0.533792 -0.086181 0.148 Uiso 0.60(2) 1 calc R U P D 1
H15B H -0.192135 0.561367 -0.162978 0.148 Uiso 0.60(2) 1 calc R U P D 1
H15C H -0.181294 0.541587 -0.054382 0.148 Uiso 0.60(2) 1 calc R U P D 1
C16 C -0.124(2) 0.6301(9) -0.112(2) 0.087(8) Uani 0.60(2) 1 d D . P D 1
H16A H -0.061495 0.649165 -0.097983 0.131 Uiso 0.60(2) 1 calc R U P D 1
H16B H -0.181330 0.646636 -0.107498 0.131 Uiso 0.60(2) 1 calc R U P D 1
H16C H -0.152255 0.617993 -0.184373 0.131 Uiso 0.60(2) 1 calc R U P D 1
C17 C -0.111(3) 0.6330(10) 0.013(3) 0.064(7) Uani 0.40(2) 1 d D . P D 2
H17A H -0.190996 0.635596 -0.016144 0.096 Uiso 0.40(2) 1 calc R U P D 2
H17B H -0.076981 0.630683 0.091211 0.096 Uiso 0.40(2) 1 calc R U P D 2
H17C H -0.082996 0.658588 -0.006130 0.096 Uiso 0.40(2) 1 calc R U P D 2
C18 C -0.134(4) 0.5921(14) -0.1494(18) 0.094(10) Uani 0.40(2) 1 d D . P D 2
H18A H -0.106090 0.615951 -0.174333 0.142 Uiso 0.40(2) 1 calc R U P D 2
H18B H -0.214400 0.594363 -0.181465 0.142 Uiso 0.40(2) 1 calc R U P D 2
H18C H -0.114964 0.564651 -0.170243 0.142 Uiso 0.40(2) 1 calc R U P D 2
C19 C -0.110(3) 0.5529(10) 0.014(3) 0.087(9) Uani 0.40(2) 1 d D . P D 2
H19A H -0.113374 0.528184 -0.030721 0.131 Uiso 0.40(2) 1 calc R U P D 2
H19B H -0.181317 0.555983 0.012815 0.131 Uiso 0.40(2) 1 calc R U P D 2
H19C H -0.052695 0.548207 0.087036 0.131 Uiso 0.40(2) 1 calc R U P D 2
C20 C 0.2594(12) 0.5396(5) 0.0951(12) 0.056(3) Uani 1 1 d . . . . .
C21 C 0.2135(15) 0.5067(5) 0.1394(14) 0.069(4) Uani 1 1 d . . . . .
H21A H 0.230598 0.514753 0.212369 0.104 Uiso 1 1 calc R U . . .
H21B H 0.245890 0.478534 0.140336 0.104 Uiso 1 1 calc R U . . .
H21C H 0.133699 0.505176 0.094649 0.104 Uiso 1 1 calc R U . . .
C22 C 0.3814(12) 0.5347(6) 0.1418(15) 0.079(4) Uani 1 1 d . . . . .
H22A H 0.408994 0.555449 0.108234 0.118 Uiso 1 1 calc R U . . .
H22B H 0.398598 0.505390 0.128853 0.118 Uiso 1 1 calc R U . . .
H22C H 0.416347 0.540080 0.218953 0.118 Uiso 1 1 calc R U . . .
C23 C 0.2027(15) 0.5372(6) -0.0279(13) 0.084(4) Uani 1 1 d . . . . .
H23A H 0.123157 0.539890 -0.056403 0.125 Uiso 1 1 calc R U . . .
H23B H 0.219472 0.509414 -0.049798 0.125 Uiso 1 1 calc R U . . .
H23C H 0.229417 0.560594 -0.055729 0.125 Uiso 1 1 calc R U . . .
C24 C 0.2068(11) 0.6826(4) 0.0957(11) 0.053(2) Uani 1 1 d . . . . .
C25 C 0.1746(14) 0.7273(4) 0.1101(13) 0.065(4) Uani 1 1 d . . . . .
H25A H 0.211989 0.734777 0.186148 0.098 Uiso 1 1 calc R U . . .
H25B H 0.095030 0.728523 0.082929 0.098 Uiso 1 1 calc R U . . .
H25C H 0.195737 0.747773 0.070555 0.098 Uiso 1 1 calc R U . . .
C26 C 0.3336(12) 0.6782(5) 0.1554(13) 0.073(4) Uani 1 1 d . . . . .
H26A H 0.366569 0.703281 0.139479 0.110 Uiso 1 1 calc R U . . .
H26B H 0.355119 0.651934 0.131901 0.110 Uiso 1 1 calc R U . . .
H26C H 0.359346 0.676743 0.232521 0.110 Uiso 1 1 calc R U . . .
C27 C 0.1659(13) 0.6713(5) -0.0193(11) 0.064(3) Uani 1 1 d . . . . .
H27A H 0.086245 0.667005 -0.053792 0.096 Uiso 1 1 calc R U . . .
H27B H 0.201391 0.644701 -0.024305 0.096 Uiso 1 1 calc R U . . .
H27C H 0.183133 0.694714 -0.055125 0.096 Uiso 1 1 calc R U . . .
C28 C 0.5080(16) 0.5917(9) 0.5125(17) 0.082(3) Uani 0.701(13) 1 d D U P A 1
C29 C 0.6315(16) 0.5958(11) 0.573(2) 0.090(5) Uani 0.701(13) 1 d D U P A 1
H29A H 0.659878 0.579965 0.640071 0.135 Uiso 0.701(13) 1 calc R U P A 1
H29B H 0.662978 0.583917 0.529224 0.135 Uiso 0.701(13) 1 calc R U P A 1
H29C H 0.651598 0.626297 0.587373 0.135 Uiso 0.701(13) 1 calc R U P A 1
C30 C 0.453(2) 0.6124(11) 0.4137(17) 0.088(5) Uani 0.701(13) 1 d D U P A 1
H30A H 0.483048 0.602925 0.367201 0.132 Uiso 0.701(13) 1 calc R U P A 1
H30B H 0.374545 0.605211 0.380440 0.132 Uiso 0.701(13) 1 calc R U P A 1
H30C H 0.461906 0.643667 0.424056 0.132 Uiso 0.701(13) 1 calc R U P A 1
C31 C 0.483(2) 0.5426(9) 0.493(2) 0.091(5) Uani 0.701(13) 1 d D U P A 1
H31A H 0.520133 0.527083 0.560453 0.137 Uiso 0.701(13) 1 calc R U P A 1
H31B H 0.403196 0.538041 0.461287 0.137 Uiso 0.701(13) 1 calc R U P A 1
H31C H 0.508140 0.531959 0.443266 0.137 Uiso 0.701(13) 1 calc R U P A 1
C32 C 0.4115(17) 0.5943(8) 0.7804(15) 0.089(4) Uani 0.701(13) 1 d D U P A 1
C33 C 0.5314(16) 0.5964(10) 0.8344(18) 0.091(6) Uani 0.701(13) 1 d D U P A 1
H33A H 0.561273 0.575899 0.893912 0.137 Uiso 0.701(13) 1 calc R U P A 1
H33B H 0.558114 0.589090 0.783601 0.137 Uiso 0.701(13) 1 calc R U P A 1
H33C H 0.555135 0.625609 0.861694 0.137 Uiso 0.701(13) 1 calc R U P A 1
C34 C 0.366(2) 0.5481(8) 0.733(2) 0.105(6) Uani 0.701(13) 1 d D U P A 1
H34A H 0.396859 0.526694 0.790692 0.157 Uiso 0.701(13) 1 calc R U P A 1
H34B H 0.285845 0.548057 0.701606 0.157 Uiso 0.701(13) 1 calc R U P A 1
H34C H 0.387169 0.541001 0.678333 0.157 Uiso 0.701(13) 1 calc R U P A 1
C35 C 0.3736(19) 0.6097(10) 0.8567(15) 0.097(5) Uani 0.701(13) 1 d D U P A 1
H35A H 0.403660 0.590980 0.919840 0.146 Uiso 0.701(13) 1 calc R U P A 1
H35B H 0.398901 0.639268 0.878405 0.146 Uiso 0.701(13) 1 calc R U P A 1
H35C H 0.293257 0.608852 0.822146 0.146 Uiso 0.701(13) 1 calc R U P A 1
C36 C 0.3877(16) 0.7125(6) 0.5915(15) 0.088(3) Uani 0.701(13) 1 d D U P A 1
C37 C 0.3250(17) 0.7282(8) 0.6510(17) 0.089(5) Uani 0.701(13) 1 d D U P A 1
H37A H 0.357946 0.755023 0.689026 0.134 Uiso 0.701(13) 1 calc R U P A 1
H37B H 0.247904 0.733275 0.599363 0.134 Uiso 0.701(13) 1 calc R U P A 1
H37C H 0.329471 0.706181 0.702420 0.134 Uiso 0.701(13) 1 calc R U P A 1
C38 C 0.367(2) 0.7448(7) 0.4995(16) 0.090(4) Uani 0.701(13) 1 d D U P A 1
H38A H 0.395520 0.773217 0.529946 0.136 Uiso 0.701(13) 1 calc R U P A 1
H38B H 0.404016 0.734521 0.459790 0.136 Uiso 0.701(13) 1 calc R U P A 1
H38C H 0.287816 0.746927 0.451147 0.136 Uiso 0.701(13) 1 calc R U P A 1
C39 C 0.5076(15) 0.7051(8) 0.6641(17) 0.095(5) Uani 0.701(13) 1 d D U P A 1
H39A H 0.540833 0.731635 0.703823 0.143 Uiso 0.701(13) 1 calc R U P A 1
H39B H 0.516813 0.681932 0.714438 0.143 Uiso 0.701(13) 1 calc R U P A 1
H39C H 0.543552 0.697062 0.621551 0.143 Uiso 0.701(13) 1 calc R U P A 1
C40 C 0.507(3) 0.6090(16) 0.504(3) 0.082(4) Uani 0.299(13) 1 d D U P A 2
C41 C 0.438(4) 0.625(2) 0.402(3) 0.084(7) Uani 0.299(13) 1 d D U P A 2
H41A H 0.468796 0.617937 0.354559 0.127 Uiso 0.299(13) 1 calc R U P A 2
H41B H 0.365441 0.610779 0.374624 0.127 Uiso 0.299(13) 1 calc R U P A 2
H41C H 0.429518 0.655775 0.405146 0.127 Uiso 0.299(13) 1 calc R U P A 2
C42 C 0.626(3) 0.623(2) 0.556(4) 0.082(6) Uani 0.299(13) 1 d D U P A 2
H42A H 0.665529 0.610424 0.627228 0.124 Uiso 0.299(13) 1 calc R U P A 2
H42B H 0.659004 0.614482 0.512072 0.124 Uiso 0.299(13) 1 calc R U P A 2
H42C H 0.628799 0.654934 0.563000 0.124 Uiso 0.299(13) 1 calc R U P A 2
C43 C 0.510(4) 0.5588(15) 0.497(5) 0.083(6) Uani 0.299(13) 1 d D U P A 2
H43A H 0.558250 0.546935 0.567758 0.124 Uiso 0.299(13) 1 calc R U P A 2
H43B H 0.435676 0.547260 0.470910 0.124 Uiso 0.299(13) 1 calc R U P A 2
H43C H 0.537637 0.550748 0.447331 0.124 Uiso 0.299(13) 1 calc R U P A 2
C44 C 0.367(3) 0.7158(8) 0.583(3) 0.088(4) Uani 0.299(13) 1 d D U P A 2
C45 C 0.266(3) 0.7463(12) 0.545(4) 0.094(6) Uani 0.299(13) 1 d D U P A 2
H45A H 0.291158 0.775706 0.569539 0.142 Uiso 0.299(13) 1 calc R U P A 2
H45B H 0.224242 0.745842 0.467050 0.142 Uiso 0.299(13) 1 calc R U P A 2
H45C H 0.219131 0.736475 0.575372 0.142 Uiso 0.299(13) 1 calc R U P A 2
C46 C 0.431(4) 0.7144(17) 0.706(2) 0.101(7) Uani 0.299(13) 1 d D U P A 2
H46A H 0.464390 0.742696 0.733078 0.152 Uiso 0.299(13) 1 calc R U P A 2
H46B H 0.381537 0.707025 0.734419 0.152 Uiso 0.299(13) 1 calc R U P A 2
H46C H 0.489504 0.692651 0.728288 0.152 Uiso 0.299(13) 1 calc R U P A 2
C47 C 0.440(4) 0.7292(16) 0.535(4) 0.094(6) Uani 0.299(13) 1 d D U P A 2
H47A H 0.472882 0.757366 0.563593 0.141 Uiso 0.299(13) 1 calc R U P A 2
H47B H 0.498716 0.707799 0.553853 0.141 Uiso 0.299(13) 1 calc R U P A 2
H47C H 0.396527 0.730926 0.457279 0.141 Uiso 0.299(13) 1 calc R U P A 2
C48 C 0.396(3) 0.5768(12) 0.758(2) 0.082(4) Uani 0.299(13) 1 d D U P A 2
C49 C 0.345(4) 0.5812(17) 0.831(3) 0.082(6) Uani 0.299(13) 1 d D U P A 2
H49A H 0.362537 0.555759 0.876829 0.122 Uiso 0.299(13) 1 calc R U P A 2
H49B H 0.374206 0.607014 0.875372 0.122 Uiso 0.299(13) 1 calc R U P A 2
H49C H 0.265232 0.583869 0.787867 0.122 Uiso 0.299(13) 1 calc R U P A 2
C50 C 0.516(3) 0.5746(18) 0.834(3) 0.082(7) Uani 0.299(13) 1 d D U P A 2
H50A H 0.531661 0.547877 0.875658 0.123 Uiso 0.299(13) 1 calc R U P A 2
H50B H 0.557110 0.575053 0.794189 0.123 Uiso 0.299(13) 1 calc R U P A 2
H50C H 0.536680 0.599351 0.882561 0.123 Uiso 0.299(13) 1 calc R U P A 2
C51 C 0.351(4) 0.5366(13) 0.684(3) 0.076(7) Uani 0.299(13) 1 d D U P A 2
H51A H 0.371833 0.510381 0.727938 0.114 Uiso 0.299(13) 1 calc R U P A 2
H51B H 0.271387 0.538375 0.642653 0.114 Uiso 0.299(13) 1 calc R U P A 2
H51C H 0.383197 0.535609 0.635430 0.114 Uiso 0.299(13) 1 calc R U P A 2
C52 C -0.0920(16) 0.4914(5) 0.5795(13) 0.097(4) Uani 1 1 d D . . . .
C53 C -0.042(2) 0.5345(6) 0.5947(18) 0.144(7) Uani 1 1 d D U . . .
H53A H 0.033914 0.533349 0.652373 0.217 Uiso 1 1 calc R U . . .
H53B H -0.083847 0.555066 0.613289 0.217 Uiso 1 1 calc R U . . .
H53C H -0.042542 0.543621 0.528366 0.217 Uiso 1 1 calc R U . . .
C54 C -0.068(2) 0.4683(6) 0.6796(15) 0.129(7) Uani 1 1 d D . . . .
H54A H -0.107409 0.440777 0.662138 0.193 Uiso 1 1 calc R U . . .
H54B H -0.092378 0.485923 0.721902 0.193 Uiso 1 1 calc R U . . .
H54C H 0.010854 0.463087 0.720935 0.193 Uiso 1 1 calc R U . . .
C55 C -0.2156(16) 0.4953(8) 0.5116(17) 0.136(6) Uani 1 1 d D U . . .
H55A H -0.234236 0.496530 0.435982 0.205 Uiso 1 1 calc R U . . .
H55B H -0.241054 0.521585 0.531109 0.205 Uiso 1 1 calc R U . . .
H55C H -0.251172 0.470197 0.523919 0.205 Uiso 1 1 calc R U . . .
C56 C -0.2299(14) 0.4716(5) 0.1972(16) 0.092(4) Uani 1 1 d D . . . .
C57 C -0.1764(17) 0.5063(6) 0.1665(16) 0.109(6) Uani 1 1 d D . . . .
H57A H -0.168190 0.532002 0.209649 0.163 Uiso 1 1 calc R U . . .
H57B H -0.221649 0.513196 0.090699 0.163 Uiso 1 1 calc R U . . .
H57C H -0.103891 0.496529 0.178958 0.163 Uiso 1 1 calc R U . . .
C58 C -0.3466(14) 0.4810(7) 0.1627(19) 0.132(7) Uani 1 1 d D . . . .
H58A H -0.360895 0.477855 0.223662 0.197 Uiso 1 1 calc R U . . .
H58B H -0.392908 0.460889 0.106154 0.197 Uiso 1 1 calc R U . . .
H58C H -0.363347 0.510597 0.135553 0.197 Uiso 1 1 calc R U . . .
C59 C -0.2173(19) 0.4286(6) 0.157(2) 0.149(8) Uani 1 1 d D . . . .
H59A H -0.148045 0.415458 0.209653 0.223 Uiso 1 1 calc R U . . .
H59B H -0.216851 0.432023 0.089105 0.223 Uiso 1 1 calc R U . . .
H59C H -0.278581 0.409973 0.147623 0.223 Uiso 1 1 calc R U . . .
C60 C -0.0232(13) 0.3754(5) 0.4344(13) 0.090(4) Uani 1 1 d D . . . .
C61 C -0.1373(14) 0.3700(6) 0.4110(17) 0.119(6) Uani 1 1 d D U . . .
H61A H -0.146917 0.341471 0.434933 0.179 Uiso 1 1 calc R U . . .
H61B H -0.185395 0.372665 0.333822 0.179 Uiso 1 1 calc R U . . .
H61C H -0.156246 0.392247 0.448404 0.179 Uiso 1 1 calc R U . . .
C62 C 0.0524(16) 0.3673(6) 0.5467(14) 0.119(5) Uani 1 1 d D . . . .
H62A H 0.092969 0.393704 0.579888 0.179 Uiso 1 1 calc R U . . .
H62B H 0.104092 0.344537 0.552500 0.179 Uiso 1 1 calc R U . . .
H62C H 0.010931 0.358119 0.583194 0.179 Uiso 1 1 calc R U . . .
C63 C -0.0013(17) 0.3449(6) 0.3664(16) 0.112(5) Uani 1 1 d D U . . .
H63A H -0.040849 0.317908 0.359536 0.168 Uiso 1 1 calc R U . . .
H63B H 0.077616 0.339055 0.399135 0.168 Uiso 1 1 calc R U . . .
H63C H -0.026186 0.357568 0.295436 0.168 Uiso 1 1 calc R U . . .
C64 C 0.0326(14) 0.3898(7) 0.0188(14) 0.078(4) Uani 0.618(9) 1 d D U P B 1
C65 C -0.019(2) 0.4187(8) 0.069(2) 0.094(5) Uani 0.618(9) 1 d D U P B 1
H65A H -0.095135 0.425120 0.016030 0.141 Uiso 0.618(9) 1 calc R U P B 1
H65B H -0.018567 0.403930 0.130236 0.141 Uiso 0.618(9) 1 calc R U P B 1
H65C H 0.022485 0.445565 0.092826 0.141 Uiso 0.618(9) 1 calc R U P B 1
C66 C 0.039(2) 0.4154(8) -0.0660(19) 0.099(5) Uani 0.618(9) 1 d D U P B 1
H66A H -0.034957 0.423260 -0.120556 0.149 Uiso 0.618(9) 1 calc R U P B 1
H66B H 0.082049 0.441555 -0.034796 0.149 Uiso 0.618(9) 1 calc R U P B 1
H66C H 0.074769 0.398182 -0.098718 0.149 Uiso 0.618(9) 1 calc R U P B 1
C67 C -0.040(2) 0.3515(8) -0.024(2) 0.106(6) Uani 0.618(9) 1 d D U P B 1
H67A H -0.113883 0.360799 -0.075161 0.158 Uiso 0.618(9) 1 calc R U P B 1
H67B H -0.010751 0.332688 -0.060623 0.158 Uiso 0.618(9) 1 calc R U P B 1
H67C H -0.041526 0.335692 0.034502 0.158 Uiso 0.618(9) 1 calc R U P B 1
C68 C 0.045(2) 0.3806(9) 0.0006(16) 0.074(4) Uani 0.382(9) 1 d D U P B 2
C69 C -0.008(3) 0.4215(10) 0.008(3) 0.074(6) Uani 0.382(9) 1 d D U P B 2
H69A H -0.042866 0.435740 -0.062044 0.112 Uiso 0.382(9) 1 calc R U P B 2
H69B H -0.063828 0.414974 0.029815 0.112 Uiso 0.382(9) 1 calc R U P B 2
H69C H 0.047435 0.440695 0.060613 0.112 Uiso 0.382(9) 1 calc R U P B 2
C70 C -0.040(3) 0.3544(11) -0.091(3) 0.083(7) Uani 0.382(9) 1 d D U P B 2
H70A H -0.072363 0.372032 -0.155776 0.124 Uiso 0.382(9) 1 calc R U P B 2
H70B H -0.004956 0.328961 -0.102623 0.124 Uiso 0.382(9) 1 calc R U P B 2
H70C H -0.097243 0.345261 -0.073373 0.124 Uiso 0.382(9) 1 calc R U P B 2
C71 C 0.131(3) 0.3918(13) -0.031(3) 0.083(5) Uani 0.382(9) 1 d D U P B 2
H71A H 0.097609 0.407468 -0.098510 0.124 Uiso 0.382(9) 1 calc R U P B 2
H71B H 0.187437 0.409844 0.024867 0.124 Uiso 0.382(9) 1 calc R U P B 2
H71C H 0.165297 0.365281 -0.038692 0.124 Uiso 0.382(9) 1 calc R U P B 2
C72 C 0.1663(18) 0.2763(5) 0.2177(18) 0.060(3) Uani 0.618(9) 1 d D U P B 1
C73 C 0.0550(19) 0.2545(8) 0.190(2) 0.069(5) Uani 0.618(9) 1 d D U P B 1
H73A H 0.059705 0.223570 0.178639 0.103 Uiso 0.618(9) 1 calc R U P B 1
H73B H 0.038006 0.258737 0.248873 0.103 Uiso 0.618(9) 1 calc R U P B 1
H73C H -0.003118 0.267362 0.124626 0.103 Uiso 0.618(9) 1 calc R U P B 1
C74 C 0.190(2) 0.2700(9) 0.124(2) 0.063(5) Uani 0.618(9) 1 d D U P B 1
H74A H 0.200797 0.239352 0.116541 0.095 Uiso 0.618(9) 1 calc R U P B 1
H74B H 0.127281 0.280638 0.058730 0.095 Uiso 0.618(9) 1 calc R U P B 1
H74C H 0.255815 0.286120 0.137588 0.095 Uiso 0.618(9) 1 calc R U P B 1
C75 C 0.255(2) 0.2587(8) 0.323(2) 0.069(5) Uani 0.618(9) 1 d D U P B 1
H75A H 0.267209 0.228241 0.314404 0.104 Uiso 0.618(9) 1 calc R U P B 1
H75B H 0.322699 0.274914 0.344727 0.104 Uiso 0.618(9) 1 calc R U P B 1
H75C H 0.230958 0.261651 0.377649 0.104 Uiso 0.618(9) 1 calc R U P B 1
C76 C 0.183(3) 0.2761(6) 0.234(2) 0.061(4) Uani 0.382(9) 1 d D U P B 2
C77 C 0.058(2) 0.2684(12) 0.178(3) 0.066(6) Uani 0.382(9) 1 d D U P B 2
H77A H 0.042805 0.238853 0.150121 0.100 Uiso 0.382(9) 1 calc R U P B 2
H77B H 0.030356 0.272578 0.228906 0.100 Uiso 0.382(9) 1 calc R U P B 2
H77C H 0.022417 0.288757 0.118517 0.100 Uiso 0.382(9) 1 calc R U P B 2
C78 C 0.239(3) 0.2473(11) 0.332(3) 0.065(6) Uani 0.382(9) 1 d D U P B 2
H78A H 0.232144 0.217109 0.309831 0.097 Uiso 0.382(9) 1 calc R U P B 2
H78B H 0.317004 0.254910 0.372733 0.097 Uiso 0.382(9) 1 calc R U P B 2
H78C H 0.204119 0.251307 0.377706 0.097 Uiso 0.382(9) 1 calc R U P B 2
C79 C 0.227(4) 0.2697(13) 0.155(3) 0.063(6) Uani 0.382(9) 1 d D U P B 2
H79A H 0.217368 0.239558 0.132366 0.094 Uiso 0.382(9) 1 calc R U P B 2
H79B H 0.186901 0.288378 0.093284 0.094 Uiso 0.382(9) 1 calc R U P B 2
H79C H 0.305276 0.277058 0.189818 0.094 Uiso 0.382(9) 1 calc R U P B 2
C80 C 0.412(2) 0.3852(9) 0.263(3) 0.068(3) Uani 0.618(9) 1 d D U P B 1
C81 C 0.431(3) 0.4219(9) 0.344(2) 0.078(5) Uani 0.618(9) 1 d . U P B 1
H81A H 0.487531 0.441453 0.346598 0.117 Uiso 0.618(9) 1 calc R U P B 1
H81B H 0.362209 0.437904 0.321548 0.117 Uiso 0.618(9) 1 calc R U P B 1
H81C H 0.454263 0.409473 0.414880 0.117 Uiso 0.618(9) 1 calc R U P B 1
C82 C 0.401(2) 0.3934(9) 0.156(2) 0.070(4) Uani 0.618(9) 1 d . U P B 1
H82A H 0.460149 0.412789 0.162760 0.105 Uiso 0.618(9) 1 calc R U P B 1
H82B H 0.407064 0.366063 0.124470 0.105 Uiso 0.618(9) 1 calc R U P B 1
H82C H 0.330061 0.406675 0.110213 0.105 Uiso 0.618(9) 1 calc R U P B 1
C83 C 0.518(2) 0.3523(9) 0.321(2) 0.076(5) Uani 0.618(9) 1 d . U P B 1
H83A H 0.584480 0.367096 0.328820 0.114 Uiso 0.618(9) 1 calc R U P B 1
H83B H 0.528077 0.343825 0.390930 0.114 Uiso 0.618(9) 1 calc R U P B 1
H83C H 0.505291 0.326656 0.276037 0.114 Uiso 0.618(9) 1 calc R U P B 1
C84 C 0.413(2) 0.3804(11) 0.274(3) 0.071(4) Uani 0.382(9) 1 d D U P B 2
C85 C 0.441(4) 0.3531(12) 0.375(3) 0.079(6) Uani 0.382(9) 1 d D U P B 2
H85A H 0.518809 0.357271 0.427460 0.119 Uiso 0.382(9) 1 calc R U P B 2
H85B H 0.395256 0.362419 0.406955 0.119 Uiso 0.382(9) 1 calc R U P B 2
H85C H 0.427883 0.322604 0.356135 0.119 Uiso 0.382(9) 1 calc R U P B 2
C86 C 0.431(5) 0.4280(11) 0.306(4) 0.081(7) Uani 0.382(9) 1 d D U P B 2
H86A H 0.508429 0.432564 0.358593 0.122 Uiso 0.382(9) 1 calc R U P B 2
H86B H 0.413594 0.445758 0.242525 0.122 Uiso 0.382(9) 1 calc R U P B 2
H86C H 0.384137 0.436242 0.336733 0.122 Uiso 0.382(9) 1 calc R U P B 2
C87 C 0.494(4) 0.3668(13) 0.232(4) 0.082(5) Uani 0.382(9) 1 d D U P B 2
H87A H 0.569896 0.371445 0.288780 0.123 Uiso 0.382(9) 1 calc R U P B 2
H87B H 0.483856 0.336277 0.212595 0.123 Uiso 0.382(9) 1 calc R U P B 2
H87C H 0.481040 0.384177 0.169716 0.123 Uiso 0.382(9) 1 calc R U P B 2
C88 C 0.4400(17) 0.3151(5) 0.6566(16) 0.067(3) Uani 0.524(7) 1 d D U P C 1
C89 C 0.5560(18) 0.3028(9) 0.741(2) 0.080(5) Uani 0.524(7) 1 d D U P C 1
H89A H 0.581809 0.278293 0.715554 0.120 Uiso 0.524(7) 1 calc R U P C 1
H89B H 0.605347 0.327334 0.754667 0.120 Uiso 0.524(7) 1 calc R U P C 1
H89C H 0.555121 0.294779 0.807497 0.120 Uiso 0.524(7) 1 calc R U P C 1
C90 C 0.446(2) 0.3254(8) 0.5535(17) 0.066(4) Uani 0.524(7) 1 d D U P C 1
H90A H 0.472713 0.300130 0.531747 0.098 Uiso 0.524(7) 1 calc R U P C 1
H90B H 0.372212 0.332899 0.496750 0.098 Uiso 0.524(7) 1 calc R U P C 1
H90C H 0.495463 0.349711 0.566134 0.098 Uiso 0.524(7) 1 calc R U P C 1
C91 C 0.370(2) 0.2758(8) 0.637(2) 0.081(5) Uani 0.524(7) 1 d D U P C 1
H91A H 0.399699 0.252170 0.612855 0.122 Uiso 0.524(7) 1 calc R U P C 1
H91B H 0.370314 0.267436 0.703908 0.122 Uiso 0.524(7) 1 calc R U P C 1
H91C H 0.294928 0.282115 0.582707 0.122 Uiso 0.524(7) 1 calc R U P C 1
C92 C 0.418(2) 0.3113(6) 0.650(2) 0.074(4) Uani 0.476(7) 1 d D U P C 2
C93 C 0.455(3) 0.2898(9) 0.760(2) 0.081(5) Uani 0.476(7) 1 d D U P C 2
H93A H 0.435425 0.259211 0.749865 0.122 Uiso 0.476(7) 1 calc R U P C 2
H93B H 0.534545 0.292808 0.803827 0.122 Uiso 0.476(7) 1 calc R U P C 2
H93C H 0.417998 0.303892 0.796002 0.122 Uiso 0.476(7) 1 calc R U P C 2
C94 C 0.484(3) 0.2847(10) 0.606(3) 0.089(5) Uani 0.476(7) 1 d D U P C 2
H94A H 0.460677 0.254485 0.598156 0.133 Uiso 0.476(7) 1 calc R U P C 2
H94B H 0.468915 0.296194 0.536127 0.133 Uiso 0.476(7) 1 calc R U P C 2
H94C H 0.562312 0.286760 0.655600 0.133 Uiso 0.476(7) 1 calc R U P C 2
C95 C 0.2996(19) 0.3005(9) 0.584(2) 0.070(5) Uani 0.476(7) 1 d D U P C 2
H95A H 0.290402 0.269122 0.580263 0.105 Uiso 0.476(7) 1 calc R U P C 2
H95B H 0.257880 0.313077 0.617106 0.105 Uiso 0.476(7) 1 calc R U P C 2
H95C H 0.272753 0.312179 0.512063 0.105 Uiso 0.476(7) 1 calc R U P C 2
C96 C 0.5996(16) 0.4443(7) 0.7310(19) 0.094(4) Uani 0.524(7) 1 d D U P C 1
C97 C 0.602(2) 0.4487(11) 0.625(2) 0.099(6) Uani 0.524(7) 1 d D U P C 1
H97A H 0.650053 0.472801 0.629080 0.149 Uiso 0.524(7) 1 calc R U P C 1
H97B H 0.630350 0.422053 0.609594 0.149 Uiso 0.524(7) 1 calc R U P C 1
H97C H 0.527803 0.454182 0.566917 0.149 Uiso 0.524(7) 1 calc R U P C 1
C98 C 0.7197(17) 0.4387(11) 0.818(2) 0.108(6) Uani 0.524(7) 1 d D U P C 1
H98A H 0.763366 0.463152 0.815974 0.162 Uiso 0.524(7) 1 calc R U P C 1
H98B H 0.722616 0.437623 0.888599 0.162 Uiso 0.524(7) 1 calc R U P C 1
H98C H 0.749353 0.411917 0.806013 0.162 Uiso 0.524(7) 1 calc R U P C 1
C99 C 0.564(3) 0.4887(7) 0.752(3) 0.103(6) Uani 0.524(7) 1 d D U P C 1
H99A H 0.614981 0.510718 0.751295 0.154 Uiso 0.524(7) 1 calc R U P C 1
H99B H 0.489880 0.495093 0.695726 0.154 Uiso 0.524(7) 1 calc R U P C 1
H99C H 0.566078 0.488606 0.821464 0.154 Uiso 0.524(7) 1 calc R U P C 1
C100 C 0.6117(15) 0.4332(8) 0.7586(19) 0.091(4) Uani 0.476(7) 1 d D U P C 2
C101 C 0.659(2) 0.4763(9) 0.811(3) 0.101(7) Uani 0.476(7) 1 d D U P C 2
H10D H 0.739405 0.475158 0.844415 0.151 Uiso 0.476(7) 1 calc R U P C 2
H10E H 0.631691 0.499094 0.757186 0.151 Uiso 0.476(7) 1 calc R U P C 2
H10F H 0.637002 0.482262 0.866001 0.151 Uiso 0.476(7) 1 calc R U P C 2
C102 C 0.655(3) 0.4250(11) 0.679(2) 0.098(5) Uani 0.476(7) 1 d D U P C 2
H10G H 0.735316 0.423723 0.717139 0.147 Uiso 0.476(7) 1 calc R U P C 2
H10H H 0.625918 0.397519 0.642198 0.147 Uiso 0.476(7) 1 calc R U P C 2
H10I H 0.631371 0.448335 0.626300 0.147 Uiso 0.476(7) 1 calc R U P C 2
C103 C 0.662(2) 0.3985(10) 0.845(2) 0.095(6) Uani 0.476(7) 1 d D U P C 2
H10J H 0.741776 0.398561 0.874259 0.143 Uiso 0.476(7) 1 calc R U P C 2
H10K H 0.643170 0.404533 0.902048 0.143 Uiso 0.476(7) 1 calc R U P C 2
H10L H 0.632672 0.370283 0.813505 0.143 Uiso 0.476(7) 1 calc R U P C 2
C104 C 0.393(2) 0.4113(7) 0.8692(15) 0.082(4) Uani 0.524(7) 1 d D U P C 1
C105 C 0.354(3) 0.4474(9) 0.912(2) 0.093(6) Uani 0.524(7) 1 d D U P C 1
H10M H 0.364087 0.439602 0.982977 0.140 Uiso 0.524(7) 1 calc R U P C 1
H10N H 0.396944 0.473473 0.918013 0.140 Uiso 0.524(7) 1 calc R U P C 1
H10O H 0.276555 0.452906 0.863881 0.140 Uiso 0.524(7) 1 calc R U P C 1
C106 C 0.510(2) 0.3971(10) 0.944(2) 0.093(6) Uani 0.524(7) 1 d D U P C 1
H10P H 0.516421 0.389676 1.014083 0.140 Uiso 0.524(7) 1 calc R U P C 1
H10Q H 0.528667 0.371922 0.914499 0.140 Uiso 0.524(7) 1 calc R U P C 1
H10R H 0.561173 0.420668 0.953289 0.140 Uiso 0.524(7) 1 calc R U P C 1
C107 C 0.315(3) 0.3697(9) 0.851(2) 0.088(5) Uani 0.524(7) 1 d D U P C 1
H10S H 0.321384 0.360446 0.919219 0.132 Uiso 0.524(7) 1 calc R U P C 1
H10T H 0.238718 0.377447 0.801894 0.132 Uiso 0.524(7) 1 calc R U P C 1
H10U H 0.337851 0.346181 0.819491 0.132 Uiso 0.524(7) 1 calc R U P C 1
C108 C 0.345(2) 0.4029(10) 0.8442(17) 0.080(4) Uani 0.476(7) 1 d D U P C 2
C109 C 0.240(2) 0.3897(11) 0.840(3) 0.089(6) Uani 0.476(7) 1 d D U P C 2
H10V H 0.242698 0.395943 0.908966 0.134 Uiso 0.476(7) 1 calc R U P C 2
H10W H 0.179459 0.405714 0.783451 0.134 Uiso 0.476(7) 1 calc R U P C 2
H10X H 0.228749 0.358753 0.825455 0.134 Uiso 0.476(7) 1 calc R U P C 2
C110 C 0.402(3) 0.4419(9) 0.904(3) 0.092(6) Uani 0.476(7) 1 d D U P C 2
H11D H 0.396758 0.443445 0.970349 0.138 Uiso 0.476(7) 1 calc R U P C 2
H11E H 0.479396 0.440787 0.921087 0.138 Uiso 0.476(7) 1 calc R U P C 2
H11F H 0.367536 0.467457 0.860414 0.138 Uiso 0.476(7) 1 calc R U P C 2
C111 C 0.433(3) 0.3620(10) 0.917(2) 0.100(6) Uani 0.476(7) 1 d D U P C 2
H11G H 0.444789 0.363131 0.990809 0.150 Uiso 0.476(7) 1 calc R U P C 2
H11H H 0.400161 0.334226 0.885197 0.150 Uiso 0.476(7) 1 calc R U P C 2
H11I H 0.503032 0.365439 0.916821 0.150 Uiso 0.476(7) 1 calc R U P C 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
U1 U2 3.68589(11) . ?
U1 K1 3.581(3) . ?
U1 O1 2.020(8) . ?
U1 O2 2.227(8) . ?
U1 O6 2.208(8) . ?
U1 O10 2.202(8) . ?
U1 O17 2.373(9) . ?
U2 Si5 3.291(4) . ?
U2 O1 2.190(8) . ?
U2 O17 2.584(9) . ?
U2 O20 2.545(10) . ?
U2 O21 2.196(9) . ?
U2 O28 2.160(10) . ?
K1 Si1 3.540(5) . ?
K1 Si2 3.424(4) . ?
K1 Si3 3.436(10) . ?
K1 Si4 3.41(2) . ?
K1 O2 3.121(9) . ?
K1 O5 2.655(9) . ?
K1 O6 2.822(8) . ?
K1 O9 2.682(9) . ?
K1 O10 2.840(9) . ?
K1 O11 2.685(14) . ?
K1 O14 2.67(3) . ?
K1 C38 3.52(2) . ?
Si1 O2 1.598(8) . ?
Si1 O3 1.607(10) . ?
Si1 O4 1.629(10) . ?
Si1 O5 1.627(9) . ?
Si2 O6 1.603(8) . ?
Si2 O7 1.611(9) . ?
Si2 O8 1.634(9) . ?
Si2 O9 1.639(8) . ?
Si3 O10 1.573(12) . ?
Si3 O11 1.639(13) . ?
Si3 O12 1.609(13) . ?
Si3 O13 1.645(12) . ?
Si4 O10 1.585(19) . ?
Si4 O14 1.630(17) . ?
Si4 O15 1.613(17) . ?
Si4 O16 1.644(16) . ?
Si5 O17 1.610(10) . ?
Si5 O18 1.620(11) . ?
Si5 O19 1.645(12) . ?
Si5 O20 1.648(10) . ?
Si6 O21 1.579(10) . ?
Si6 O22 1.606(13) . ?
Si6 O23 1.601(12) . ?
Si6 O24 1.637(13) . ?
Si6 O25 1.613(16) . ?
Si6 O26 1.619(15) . ?
Si6 O27 1.607(17) . ?
Si7 O28 1.583(10) . ?
Si7 O29 1.572(13) . ?
Si7 O30 1.609(15) . ?
Si7 O31 1.631(13) . ?
Si7 O32 1.583(14) . ?
Si7 O33 1.552(15) . ?
Si7 O34 1.607(14) . ?
O3 C1 1.439(17) . ?
O4 C5 1.424(18) . ?
O5 C9 1.469(17) . ?
O7 C13 1.426(16) . ?
O8 C20 1.421(15) . ?
O9 C24 1.452(15) . ?
O11 C36 1.448(16) . ?
O12 C28 1.440(16) . ?
O13 C32 1.434(17) . ?
O14 C44 1.431(18) . ?
O15 C40 1.430(18) . ?
O16 C48 1.428(19) . ?
O18 C52 1.376(19) . ?
O19 C56 1.47(2) . ?
O20 C60 1.465(17) . ?
O22 C64 1.416(14) . ?
O23 C72 1.429(15) . ?
O24 C80 1.45(2) . ?
O25 C68 1.401(15) . ?
O26 C76 1.436(17) . ?
O27 C84 1.446(19) . ?
O29 C88 1.441(14) . ?
O30 C96 1.419(16) . ?
O31 C104 1.419(15) . ?
O32 C92 1.403(16) . ?
O33 C100 1.451(16) . ?
O34 C108 1.392(17) . ?
C1 C2 1.57(2) . ?
C1 C3 1.57(2) . ?
C1 C4 1.49(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.51(2) . ?
C5 C7 1.48(2) . ?
C5 C8 1.52(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.51(2) . ?
C9 C11 1.53(2) . ?
C9 C12 1.57(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.512(19) . ?
C13 C15 1.474(19) . ?
C13 C16 1.516(19) . ?
C13 C17 1.49(2) . ?
C13 C18 1.49(2) . ?
C13 C19 1.54(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.49(2) . ?
C20 C22 1.50(2) . ?
C20 C23 1.54(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.500(19) . ?
C24 C26 1.55(2) . ?
C24 C27 1.496(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.51(2) . ?
C28 C30 1.40(3) . ?
C28 C31 1.56(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.46(2) . ?
C32 C34 1.58(3) . ?
C32 C35 1.49(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.549(18) . ?
C36 C38 1.561(18) . ?
C36 C39 1.500(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.39(3) . ?
C40 C42 1.52(3) . ?
C40 C43 1.56(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.56(2) . ?
C44 C46 1.54(2) . ?
C44 C47 1.52(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.51(2) . ?
C48 C50 1.49(2) . ?
C48 C51 1.56(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.474(17) . ?
C52 C54 1.483(16) . ?
C52 C55 1.519(17) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.483(17) . ?
C56 C58 1.478(17) . ?
C56 C59 1.492(16) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.462(16) . ?
C60 C62 1.457(16) . ?
C60 C63 1.482(16) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.52(2) . ?
C64 C66 1.48(2) . ?
C64 C67 1.49(2) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.50(3) . ?
C68 C70 1.51(3) . ?
C68 C71 1.49(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.55(2) . ?
C72 C74 1.52(2) . ?
C72 C75 1.52(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.54(3) . ?
C76 C78 1.52(3) . ?
C76 C79 1.52(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.55(4) . ?
C80 C82 1.47(4) . ?
C80 C83 1.66(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.56(3) . ?
C84 C86 1.53(3) . ?
C84 C87 1.55(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.530(19) . ?
C88 C90 1.536(19) . ?
C88 C91 1.50(2) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.55(3) . ?
C92 C94 1.56(3) . ?
C92 C95 1.49(3) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.537(17) . ?
C96 C98 1.54(2) . ?
C96 C99 1.537(15) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.52(2) . ?
C100 C102 1.533(14) . ?
C100 C103 1.529(17) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 C105 1.49(2) . ?
C104 C106 1.52(2) . ?
C104 C107 1.63(2) . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C108 C109 1.49(3) . ?
C108 C110 1.47(3) . ?
C108 C111 1.72(3) . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C109 H10X 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?

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
K1 U1 U2 155.05(5) . . ?
O1 U1 U2 30.2(3) . . ?
O1 U1 K1 125.0(3) . . ?
O1 U1 O2 175.2(3) . . ?
O1 U1 O6 95.8(3) . . ?
O1 U1 O10 95.3(4) . . ?
O1 U1 O17 74.4(4) . . ?
O2 U1 U2 145.0(2) . . ?
O2 U1 K1 59.7(2) . . ?
O2 U1 O17 100.8(3) . . ?
O6 U1 U2 117.38(19) . . ?
O6 U1 K1 52.01(19) . . ?
O6 U1 O2 88.1(3) . . ?
O6 U1 O17 136.3(3) . . ?
O10 U1 U2 112.9(2) . . ?
O10 U1 K1 52.5(2) . . ?
O10 U1 O2 87.3(3) . . ?
O10 U1 O6 93.3(3) . . ?
O10 U1 O17 129.5(3) . . ?
O17 U1 U2 44.2(2) . . ?
O17 U1 K1 160.3(2) . . ?
Si5 U2 U1 68.46(6) . . ?
O1 U2 U1 27.6(2) . . ?
O1 U2 Si5 96.0(2) . . ?
O1 U2 O17 67.5(3) . . ?
O1 U2 O20 124.9(3) . . ?
O1 U2 O21 106.3(4) . . ?
O17 U2 U1 39.82(19) . . ?
O17 U2 Si5 28.7(2) . . ?
O20 U2 U1 97.6(2) . . ?
O20 U2 Si5 29.4(2) . . ?
O20 U2 O17 58.1(3) . . ?
O21 U2 U1 120.5(2) . . ?
O21 U2 Si5 117.7(3) . . ?
O21 U2 O17 127.3(3) . . ?
O21 U2 O20 100.1(4) . . ?
O28 U2 U1 121.5(3) . . ?
O28 U2 Si5 117.3(3) . . ?
O28 U2 O1 111.2(4) . . ?
O28 U2 O17 124.0(4) . . ?
O28 U2 O20 105.4(4) . . ?
O28 U2 O21 107.4(4) . . ?
Si2 K1 Si1 101.39(11) . . ?
Si2 K1 Si3 109.5(2) . . ?
Si2 K1 C38 136.6(4) . . ?
Si3 K1 Si1 99.40(19) . . ?
Si3 K1 C38 69.4(4) . . ?
Si4 K1 Si1 98.6(4) . . ?
Si4 K1 Si2 110.8(4) . . ?
O2 K1 Si1 26.83(15) . . ?
O2 K1 Si2 86.54(17) . . ?
O2 K1 Si3 83.6(2) . . ?
O2 K1 Si4 83.3(4) . . ?
O2 K1 C38 134.2(4) . . ?
O5 K1 Si1 25.7(2) . . ?
O5 K1 Si2 110.2(2) . . ?
O5 K1 Si3 116.6(3) . . ?
O5 K1 Si4 115.5(5) . . ?
O5 K1 O2 52.4(2) . . ?
O5 K1 O6 101.0(3) . . ?
O5 K1 O9 112.3(3) . . ?
O5 K1 O10 107.1(3) . . ?
O5 K1 O11 115.2(4) . . ?
O5 K1 O14 107.0(8) . . ?
O5 K1 C38 107.9(5) . . ?
O6 K1 Si1 83.13(18) . . ?
O6 K1 Si2 27.66(16) . . ?
O6 K1 Si3 92.5(2) . . ?
O6 K1 Si4 93.5(4) . . ?
O6 K1 O2 62.2(2) . . ?
O6 K1 O10 69.0(2) . . ?
O6 K1 C38 150.4(5) . . ?
O9 K1 Si1 115.9(2) . . ?
O9 K1 Si2 27.92(17) . . ?
O9 K1 Si3 125.6(3) . . ?
O9 K1 Si4 127.0(5) . . ?
O9 K1 O2 109.9(2) . . ?
O9 K1 O6 55.5(2) . . ?
O9 K1 O10 115.8(3) . . ?
O9 K1 O11 132.1(4) . . ?
O9 K1 C38 115.9(4) . . ?
O10 K1 Si1 83.5(2) . . ?
O10 K1 Si2 91.63(19) . . ?
O10 K1 Si3 27.0(2) . . ?
O10 K1 Si4 27.5(4) . . ?
O10 K1 O2 61.5(2) . . ?
O10 K1 C38 96.3(4) . . ?
O11 K1 Si1 109.5(3) . . ?
O11 K1 Si2 129.2(3) . . ?
O11 K1 Si3 27.7(3) . . ?
O11 K1 O2 103.5(3) . . ?
O11 K1 O6 118.8(3) . . ?
O11 K1 O10 54.4(3) . . ?
O11 K1 C38 41.9(4) . . ?
O14 K1 Si1 101.6(7) . . ?
O14 K1 Si2 135.5(6) . . ?
O14 K1 Si4 27.9(4) . . ?
O14 K1 O2 97.6(7) . . ?
O14 K1 O6 121.4(5) . . ?
O14 K1 O9 140.3(8) . . ?
O14 K1 O10 54.0(5) . . ?
C38 K1 Si1 121.8(4) . . ?
O2 Si1 K1 61.8(3) . . ?
O2 Si1 O3 113.1(5) . . ?
O2 Si1 O4 114.7(5) . . ?
O2 Si1 O5 106.4(5) . . ?
O3 Si1 K1 129.2(4) . . ?
O3 Si1 O4 105.0(5) . . ?
O3 Si1 O5 106.5(5) . . ?
O4 Si1 K1 123.4(4) . . ?
O5 Si1 K1 45.1(3) . . ?
O5 Si1 O4 110.8(5) . . ?
O6 Si2 K1 54.8(3) . . ?
O6 Si2 O7 114.6(5) . . ?
O6 Si2 O8 115.0(4) . . ?
O6 Si2 O9 104.6(4) . . ?
O7 Si2 K1 133.5(4) . . ?
O7 Si2 O8 105.7(5) . . ?
O7 Si2 O9 111.8(5) . . ?
O8 Si2 K1 119.9(3) . . ?
O8 Si2 O9 104.7(5) . . ?
O9 Si2 K1 50.0(3) . . ?
O10 Si3 K1 54.9(4) . . ?
O10 Si3 O11 104.0(7) . . ?
O10 Si3 O12 113.5(8) . . ?
O10 Si3 O13 115.3(8) . . ?
O11 Si3 K1 49.7(5) . . ?
O11 Si3 O13 105.4(8) . . ?
O12 Si3 K1 120.6(6) . . ?
O12 Si3 O11 110.8(8) . . ?
O12 Si3 O13 107.6(8) . . ?
O13 Si3 K1 130.8(7) . . ?
O10 Si4 K1 55.8(7) . . ?
O10 Si4 O14 102.5(13) . . ?
O10 Si4 O15 116.5(14) . . ?
O10 Si4 O16 112.6(14) . . ?
O14 Si4 K1 50.0(9) . . ?
O14 Si4 O16 110.0(14) . . ?
O15 Si4 K1 111.8(12) . . ?
O15 Si4 O14 108.3(15) . . ?
O15 Si4 O16 106.8(14) . . ?
O16 Si4 K1 140.6(13) . . ?
O17 Si5 U2 50.5(3) . . ?
O17 Si5 O18 116.5(6) . . ?
O17 Si5 O19 115.7(6) . . ?
O17 Si5 O20 99.7(5) . . ?
O18 Si5 U2 120.1(4) . . ?
O18 Si5 O19 105.6(6) . . ?
O18 Si5 O20 104.3(6) . . ?
O19 Si5 U2 133.7(5) . . ?
O19 Si5 O20 114.7(6) . . ?
O20 Si5 U2 49.3(4) . . ?
O21 Si6 O22 109.6(7) . . ?
O21 Si6 O23 109.8(7) . . ?
O21 Si6 O24 112.3(7) . . ?
O21 Si6 O25 115.2(10) . . ?
O21 Si6 O26 107.2(10) . . ?
O21 Si6 O27 114.4(10) . . ?
O22 Si6 O24 108.5(8) . . ?
O23 Si6 O22 112.3(8) . . ?
O23 Si6 O24 104.4(8) . . ?
O25 Si6 O26 100.2(10) . . ?
O27 Si6 O25 102.7(11) . . ?
O27 Si6 O26 116.6(14) . . ?
O28 Si7 O30 125.6(9) . . ?
O28 Si7 O31 109.5(8) . . ?
O28 Si7 O34 108.8(9) . . ?
O29 Si7 O28 116.6(8) . . ?
O29 Si7 O30 100.5(9) . . ?
O29 Si7 O31 104.3(8) . . ?
O30 Si7 O31 97.0(12) . . ?
O32 Si7 O28 111.1(9) . . ?
O32 Si7 O34 106.1(10) . . ?
O33 Si7 O28 102.1(9) . . ?
O33 Si7 O32 111.3(9) . . ?
O33 Si7 O34 117.4(12) . . ?
U1 O1 U2 122.1(4) . . ?
U1 O2 K1 82.2(2) . . ?
Si1 O2 U1 173.1(5) . . ?
Si1 O2 K1 91.4(4) . . ?
C1 O3 Si1 134.6(9) . . ?
C5 O4 Si1 135.2(10) . . ?
Si1 O5 K1 109.2(4) . . ?
C9 O5 K1 116.8(8) . . ?
C9 O5 Si1 132.7(9) . . ?
U1 O6 K1 89.9(3) . . ?
Si2 O6 U1 168.7(5) . . ?
Si2 O6 K1 97.5(3) . . ?
C13 O7 Si2 136.2(8) . . ?
C20 O8 Si2 131.8(8) . . ?
Si2 O9 K1 102.1(4) . . ?
C24 O9 K1 124.1(7) . . ?
C24 O9 Si2 130.4(8) . . ?
U1 O10 K1 89.6(3) . . ?
Si3 O10 U1 171.9(7) . . ?
Si3 O10 K1 98.1(5) . . ?
Si4 O10 U1 173.7(10) . . ?
Si4 O10 K1 96.7(9) . . ?
Si3 O11 K1 102.5(6) . . ?
C36 O11 K1 124.5(11) . . ?
C36 O11 Si3 131.9(12) . . ?
C28 O12 Si3 132.6(13) . . ?
C32 O13 Si3 131.1(14) . . ?
Si4 O14 K1 102.2(10) . . ?
C44 O14 K1 118.4(16) . . ?
C44 O14 Si4 136.2(19) . . ?
C40 O15 Si4 134(2) . . ?
C48 O16 Si4 131.3(19) . . ?
U1 O17 U2 96.0(3) . . ?
Si5 O17 U1 162.4(6) . . ?
Si5 O17 U2 100.8(4) . . ?
C52 O18 Si5 142.4(10) . . ?
C56 O19 Si5 133.7(10) . . ?
Si5 O20 U2 101.3(4) . . ?
C60 O20 U2 128.8(8) . . ?
C60 O20 Si5 128.7(9) . . ?
Si6 O21 U2 164.3(6) . . ?
C64 O22 Si6 131.1(13) . . ?
C72 O23 Si6 135.9(13) . . ?
C80 O24 Si6 129.6(16) . . ?
C68 O25 Si6 138.2(18) . . ?
C76 O26 Si6 133.2(17) . . ?
C84 O27 Si6 128(2) . . ?
Si7 O28 U2 173.8(8) . . ?
C88 O29 Si7 131.8(13) . . ?
C96 O30 Si7 135.7(15) . . ?
C104 O31 Si7 137.8(14) . . ?
C92 O32 Si7 142.5(17) . . ?
C100 O33 Si7 133.1(15) . . ?
C108 O34 Si7 146.2(19) . . ?
O3 C1 C2 109.2(11) . . ?
O3 C1 C3 104.7(12) . . ?
O3 C1 C4 110.7(13) . . ?
C2 C1 C3 109.9(13) . . ?
C4 C1 C2 109.0(14) . . ?
C4 C1 C3 113.3(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 104.9(14) . . ?
O4 C5 C7 109.2(13) . . ?
O4 C5 C8 112.1(12) . . ?
C6 C5 C8 110.8(15) . . ?
C7 C5 C6 107.7(13) . . ?
C7 C5 C8 111.8(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C10 110.8(13) . . ?
O5 C9 C11 105.8(13) . . ?
O5 C9 C12 104.4(12) . . ?
C10 C9 C11 112.0(14) . . ?
C10 C9 C12 113.2(16) . . ?
C11 C9 C12 110.2(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 C14 114.7(13) . . ?
O7 C13 C15 113.2(15) . . ?
O7 C13 C16 106.7(14) . . ?
O7 C13 C17 106.9(17) . . ?
O7 C13 C18 109(2) . . ?
O7 C13 C19 101.8(18) . . ?
C14 C13 C16 104.7(13) . . ?
C15 C13 C14 109.7(14) . . ?
C15 C13 C16 107.1(14) . . ?
C17 C13 C19 110.9(16) . . ?
C18 C13 C17 116.1(16) . . ?
C18 C13 C19 111.3(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 C21 108.9(11) . . ?
O8 C20 C22 106.6(12) . . ?
O8 C20 C23 108.5(12) . . ?
C21 C20 C22 111.0(13) . . ?
C21 C20 C23 110.7(14) . . ?
C22 C20 C23 111.0(13) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O9 C24 C25 105.7(11) . . ?
O9 C24 C26 108.9(11) . . ?
O9 C24 C27 111.0(11) . . ?
C25 C24 C26 109.8(12) . . ?
C27 C24 C25 112.5(12) . . ?
C27 C24 C26 108.8(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O12 C28 C29 105.6(15) . . ?
O12 C28 C31 104.3(17) . . ?
C29 C28 C31 106(2) . . ?
C30 C28 O12 114.5(19) . . ?
C30 C28 C29 118(2) . . ?
C30 C28 C31 107.3(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O13 C32 C33 112.0(18) . . ?
O13 C32 C34 106.2(15) . . ?
O13 C32 C35 104.6(17) . . ?
C33 C32 C34 112.8(18) . . ?
C33 C32 C35 107.9(17) . . ?
C35 C32 C34 113.1(18) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O11 C36 C37 111.2(15) . . ?
O11 C36 C38 102.6(14) . . ?
O11 C36 C39 108.0(15) . . ?
C37 C36 C38 109.0(14) . . ?
C39 C36 C37 113.2(14) . . ?
C39 C36 C38 112.3(14) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
K1 C38 H38A 157.2 . . ?
K1 C38 H38B 81.3 . . ?
K1 C38 H38C 47.8 . . ?
C36 C38 K1 84.3(10) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O15 C40 C42 105(2) . . ?
O15 C40 C43 104(2) . . ?
C41 C40 O15 116(2) . . ?
C41 C40 C42 117(3) . . ?
C41 C40 C43 108(2) . . ?
C42 C40 C43 106(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O14 C44 C45 103(2) . . ?
O14 C44 C46 110(2) . . ?
O14 C44 C47 110(2) . . ?
C46 C44 C45 110.5(17) . . ?
C47 C44 C45 111.1(17) . . ?
C47 C44 C46 111.4(16) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O16 C48 C49 106(2) . . ?
O16 C48 C50 113(2) . . ?
O16 C48 C51 110(2) . . ?
C49 C48 C51 112(2) . . ?
C50 C48 C49 103(2) . . ?
C50 C48 C51 114(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O18 C52 C53 109.5(16) . . ?
O18 C52 C54 108.6(14) . . ?
O18 C52 C55 105.2(15) . . ?
C53 C52 C54 115.0(14) . . ?
C53 C52 C55 109.3(14) . . ?
C54 C52 C55 108.7(13) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O19 C56 C57 108.9(14) . . ?
O19 C56 C58 104.2(16) . . ?
O19 C56 C59 108.2(16) . . ?
C57 C56 C59 112.0(14) . . ?
C58 C56 C57 112.2(14) . . ?
C58 C56 C59 110.9(14) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O20 C60 C63 106.4(13) . . ?
C61 C60 O20 115.7(14) . . ?
C61 C60 C63 108.1(13) . . ?
C62 C60 O20 104.9(13) . . ?
C62 C60 C61 111.6(13) . . ?
C62 C60 C63 110.0(13) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O22 C64 C65 110.7(17) . . ?
O22 C64 C66 105.6(17) . . ?
O22 C64 C67 114.1(18) . . ?
C66 C64 C65 106.9(15) . . ?
C66 C64 C67 112.4(16) . . ?
C67 C64 C65 107.0(15) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O25 C68 C69 113(2) . . ?
O25 C68 C70 114(2) . . ?
O25 C68 C71 107(2) . . ?
C69 C68 C70 107.8(18) . . ?
C71 C68 C69 108.1(19) . . ?
C71 C68 C70 106.0(19) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O23 C72 C73 104.3(15) . . ?
O23 C72 C74 111.4(14) . . ?
O23 C72 C75 108.4(14) . . ?
C74 C72 C73 108.5(16) . . ?
C75 C72 C73 109.5(16) . . ?
C75 C72 C74 114.2(17) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O26 C76 C77 104.3(18) . . ?
O26 C76 C78 107.6(18) . . ?
O26 C76 C79 111.9(18) . . ?
C78 C76 C77 110(2) . . ?
C79 C76 C77 110(2) . . ?
C79 C76 C78 113(2) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O24 C80 C81 109(2) . . ?
O24 C80 C82 113(2) . . ?
O24 C80 C83 98.7(19) . . ?
C81 C80 C83 107(2) . . ?
C82 C80 C81 123(2) . . ?
C82 C80 C83 104(2) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O27 C84 C85 110(3) . . ?
O27 C84 C86 108(3) . . ?
O27 C84 C87 114(3) . . ?
C86 C84 C85 108(2) . . ?
C86 C84 C87 109(2) . . ?
C87 C84 C85 107(2) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O29 C88 C89 110.3(14) . . ?
O29 C88 C90 112.2(16) . . ?
O29 C88 C91 112.1(18) . . ?
C89 C88 C90 107.1(15) . . ?
C91 C88 C89 106.6(15) . . ?
C91 C88 C90 108.3(14) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O32 C92 C93 109.9(18) . . ?
O32 C92 C94 113(2) . . ?
O32 C92 C95 116.8(19) . . ?
C93 C92 C94 101.8(16) . . ?
C95 C92 C93 105.9(18) . . ?
C95 C92 C94 107.7(16) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O30 C96 C97 112.5(17) . . ?
O30 C96 C98 112.4(18) . . ?
O30 C96 C99 114.1(17) . . ?
C97 C96 C98 106.5(15) . . ?
C97 C96 C99 105.3(15) . . ?
C99 C96 C98 105.3(15) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O33 C100 C101 108.4(17) . . ?
O33 C100 C102 114.1(17) . . ?
O33 C100 C103 113.5(17) . . ?
C101 C100 C102 106.4(15) . . ?
C101 C100 C103 107.4(15) . . ?
C103 C100 C102 106.7(16) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C100 C102 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C100 C103 H10J 109.5 . . ?
C100 C103 H10K 109.5 . . ?
C100 C103 H10L 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
O31 C104 C105 109.6(18) . . ?
O31 C104 C106 112(2) . . ?
O31 C104 C107 105.8(18) . . ?
C105 C104 C106 113.5(16) . . ?
C105 C104 C107 108.6(16) . . ?
C106 C104 C107 106.8(15) . . ?
C104 C105 H10M 109.5 . . ?
C104 C105 H10N 109.5 . . ?
C104 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C104 C106 H10P 109.5 . . ?
C104 C106 H10Q 109.5 . . ?
C104 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C104 C107 H10S 109.5 . . ?
C104 C107 H10T 109.5 . . ?
C104 C107 H10U 109.5 . . ?
H10S C107 H10T 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
O34 C108 C109 110(2) . . ?
O34 C108 C110 119(2) . . ?
O34 C108 C111 97.8(19) . . ?
C109 C108 C111 102.5(18) . . ?
C110 C108 C109 119.5(19) . . ?
C110 C108 C111 103.3(17) . . ?
C108 C109 H10V 109.5 . . ?
C108 C109 H10W 109.5 . . ?
C108 C109 H10X 109.5 . . ?
H10V C109 H10W 109.5 . . ?
H10V C109 H10X 109.5 . . ?
H10W C109 H10X 109.5 . . ?
C108 C110 H11D 109.5 . . ?
C108 C110 H11E 109.5 . . ?
C108 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C108 C111 H11G 109.5 . . ?
C108 C111 H11H 109.5 . . ?
C108 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U2 Si5 O17 U1 162(2) . . . . ?
U2 Si5 O18 C52 128.6(18) . . . . ?
U2 Si5 O19 C56 -10.5(16) . . . . ?
U2 Si5 O20 C60 167.9(15) . . . . ?
U2 O20 C60 C61 -170.1(11) . . . . ?
U2 O20 C60 C62 66.6(14) . . . . ?
U2 O20 C60 C63 -50.0(16) . . . . ?
K1 Si1 O3 C1 165.4(10) . . . . ?
K1 Si1 O4 C5 -15.1(15) . . . . ?
K1 Si1 O5 C9 166.1(16) . . . . ?
K1 Si2 O6 U1 -131(3) . . . . ?
K1 Si2 O7 C13 -24.4(14) . . . . ?
K1 Si2 O8 C20 140.1(10) . . . . ?
K1 Si2 O9 C24 159.2(12) . . . . ?
K1 Si3 O11 C36 169(2) . . . . ?
K1 Si3 O12 C28 -16(2) . . . . ?
K1 Si3 O13 C32 154.8(15) . . . . ?
K1 Si4 O14 C44 -158(4) . . . . ?
K1 Si4 O15 C40 -26(4) . . . . ?
K1 Si4 O16 C48 130(3) . . . . ?
K1 O5 C9 C10 -160.8(12) . . . . ?
K1 O5 C9 C11 -39.3(15) . . . . ?
K1 O5 C9 C12 77.0(13) . . . . ?
K1 O9 C24 C25 -44.7(13) . . . . ?
K1 O9 C24 C26 73.2(13) . . . . ?
K1 O9 C24 C27 -167.0(9) . . . . ?
K1 O11 C36 C37 85.9(17) . . . . ?
K1 O11 C36 C38 -30.5(18) . . . . ?
K1 O11 C36 C39 -149.3(13) . . . . ?
K1 O14 C44 C45 51(3) . . . . ?
K1 O14 C44 C46 169(2) . . . . ?
K1 O14 C44 C47 -68(3) . . . . ?
Si1 O3 C1 C2 -36.7(18) . . . . ?
Si1 O3 C1 C3 -154.3(10) . . . . ?
Si1 O3 C1 C4 83.3(16) . . . . ?
Si1 O4 C5 C6 -153.6(11) . . . . ?
Si1 O4 C5 C7 91.2(16) . . . . ?
Si1 O4 C5 C8 -33(2) . . . . ?
Si1 O5 C9 C10 34(2) . . . . ?
Si1 O5 C9 C11 155.5(11) . . . . ?
Si1 O5 C9 C12 -88.2(15) . . . . ?
Si2 O7 C13 C14 -4.6(19) . . . . ?
Si2 O7 C13 C15 -131.6(16) . . . . ?
Si2 O7 C13 C16 110.9(16) . . . . ?
Si2 O7 C13 C17 38(2) . . . . ?
Si2 O7 C13 C18 163.7(19) . . . . ?
Si2 O7 C13 C19 -78.8(19) . . . . ?
Si2 O8 C20 C21 -41.8(17) . . . . ?
Si2 O8 C20 C22 -161.6(10) . . . . ?
Si2 O8 C20 C23 78.8(14) . . . . ?
Si2 O9 C24 C25 160.1(10) . . . . ?
Si2 O9 C24 C26 -82.0(14) . . . . ?
Si2 O9 C24 C27 37.8(16) . . . . ?
Si3 O11 C36 C37 -80(2) . . . . ?
Si3 O11 C36 C38 163.2(15) . . . . ?
Si3 O11 C36 C39 44(2) . . . . ?
Si3 O12 C28 C29 154.1(19) . . . . ?
Si3 O12 C28 C30 23(3) . . . . ?
Si3 O12 C28 C31 -94(2) . . . . ?
Si3 O13 C32 C33 73(3) . . . . ?
Si3 O13 C32 C34 -51(2) . . . . ?
Si3 O13 C32 C35 -170.8(16) . . . . ?
Si4 O14 C44 C45 -153(4) . . . . ?
Si4 O14 C44 C46 -36(4) . . . . ?
Si4 O14 C44 C47 88(4) . . . . ?
Si4 O15 C40 C41 24(5) . . . . ?
Si4 O15 C40 C42 155(4) . . . . ?
Si4 O15 C40 C43 -93(4) . . . . ?
Si4 O16 C48 C49 -154(3) . . . . ?
Si4 O16 C48 C50 94(3) . . . . ?
Si4 O16 C48 C51 -33(3) . . . . ?
Si5 O18 C52 C53 -54(2) . . . . ?
Si5 O18 C52 C54 -179.9(15) . . . . ?
Si5 O18 C52 C55 64(2) . . . . ?
Si5 O19 C56 C57 -53.7(18) . . . . ?
Si5 O19 C56 C58 -173.7(12) . . . . ?
Si5 O19 C56 C59 68.2(18) . . . . ?
Si5 O20 C60 C61 25(2) . . . . ?
Si5 O20 C60 C62 -98.2(15) . . . . ?
Si5 O20 C60 C63 145.3(12) . . . . ?
Si6 O22 C64 C65 45(2) . . . . ?
Si6 O22 C64 C66 159.9(17) . . . . ?
Si6 O22 C64 C67 -76(2) . . . . ?
Si6 O23 C72 C73 -150.6(18) . . . . ?
Si6 O23 C72 C74 -34(3) . . . . ?
Si6 O23 C72 C75 93(2) . . . . ?
Si6 O24 C80 C81 67(3) . . . . ?
Si6 O24 C80 C82 -72(3) . . . . ?
Si6 O24 C80 C83 178.1(16) . . . . ?
Si6 O25 C68 C69 -63(4) . . . . ?
Si6 O25 C68 C70 174(3) . . . . ?
Si6 O25 C68 C71 57(4) . . . . ?
Si6 O26 C76 C77 -88(3) . . . . ?
Si6 O26 C76 C78 155(3) . . . . ?
Si6 O26 C76 C79 30(4) . . . . ?
Si6 O27 C84 C85 32(4) . . . . ?
Si6 O27 C84 C86 -87(3) . . . . ?
Si6 O27 C84 C87 152(2) . . . . ?
Si7 O29 C88 C89 95(2) . . . . ?
Si7 O29 C88 C90 -24(3) . . . . ?
Si7 O29 C88 C91 -146.6(18) . . . . ?
Si7 O30 C96 C97 -72(3) . . . . ?
Si7 O30 C96 C98 168(2) . . . . ?
Si7 O30 C96 C99 48(3) . . . . ?
Si7 O31 C104 C105 -180(2) . . . . ?
Si7 O31 C104 C106 53(3) . . . . ?
Si7 O31 C104 C107 -63(3) . . . . ?
Si7 O32 C92 C93 -88(3) . . . . ?
Si7 O32 C92 C94 159(2) . . . . ?
Si7 O32 C92 C95 32(4) . . . . ?
Si7 O33 C100 C101 -160(2) . . . . ?
Si7 O33 C100 C102 82(3) . . . . ?
Si7 O33 C100 C103 -41(3) . . . . ?
Si7 O34 C108 C109 169(3) . . . . ?
Si7 O34 C108 C110 26(5) . . . . ?
Si7 O34 C108 C111 -84(4) . . . . ?
O2 Si1 O3 C1 93.8(12) . . . . ?
O2 Si1 O4 C5 56.3(14) . . . . ?
O2 Si1 O5 K1 -8.4(6) . . . . ?
O2 Si1 O5 C9 157.6(13) . . . . ?
O3 Si1 O2 K1 123.4(4) . . . . ?
O3 Si1 O4 C5 -178.9(13) . . . . ?
O3 Si1 O5 K1 -129.4(5) . . . . ?
O3 Si1 O5 C9 36.7(14) . . . . ?
O4 Si1 O2 K1 -116.1(5) . . . . ?
O4 Si1 O3 C1 -32.1(13) . . . . ?
O4 Si1 O5 K1 116.9(5) . . . . ?
O4 Si1 O5 C9 -77.0(14) . . . . ?
O5 Si1 O2 K1 6.8(5) . . . . ?
O5 Si1 O3 C1 -149.6(12) . . . . ?
O5 Si1 O4 C5 -64.3(14) . . . . ?
O6 Si2 O7 C13 39.6(13) . . . . ?
O6 Si2 O8 C20 77.9(12) . . . . ?
O6 Si2 O9 K1 4.6(5) . . . . ?
O6 Si2 O9 C24 163.8(10) . . . . ?
O7 Si2 O6 U1 102(3) . . . . ?
O7 Si2 O6 K1 -127.1(4) . . . . ?
O7 Si2 O8 C20 -49.7(12) . . . . ?
O7 Si2 O9 K1 129.2(4) . . . . ?
O7 Si2 O9 C24 -71.6(11) . . . . ?
O8 Si2 O6 U1 -21(3) . . . . ?
O8 Si2 O6 K1 110.1(4) . . . . ?
O8 Si2 O7 C13 167.3(11) . . . . ?
O8 Si2 O9 K1 -116.8(4) . . . . ?
O8 Si2 O9 C24 42.4(11) . . . . ?
O9 Si2 O6 U1 -135(2) . . . . ?
O9 Si2 O6 K1 -4.3(5) . . . . ?
O9 Si2 O7 C13 -79.3(12) . . . . ?
O9 Si2 O8 C20 -167.9(11) . . . . ?
O10 Si3 O11 K1 -9.2(8) . . . . ?
O10 Si3 O11 C36 159.3(16) . . . . ?
O10 Si3 O12 C28 46(2) . . . . ?
O10 Si3 O13 C32 90.4(19) . . . . ?
O10 Si4 O14 K1 -20.2(15) . . . . ?
O10 Si4 O14 C44 -178(3) . . . . ?
O10 Si4 O15 C40 35(4) . . . . ?
O10 Si4 O16 C48 67(3) . . . . ?
O11 Si3 O10 K1 8.6(7) . . . . ?
O11 Si3 O12 C28 -71(2) . . . . ?
O11 Si3 O13 C32 -155.6(18) . . . . ?
O11 C36 C38 K1 18.7(11) . . . . ?
O12 Si3 O10 K1 -111.9(8) . . . . ?
O12 Si3 O11 K1 113.0(8) . . . . ?
O12 Si3 O11 C36 -78.5(18) . . . . ?
O12 Si3 O13 C32 -37(2) . . . . ?
O13 Si3 O10 K1 123.4(8) . . . . ?
O13 Si3 O11 K1 -130.8(7) . . . . ?
O13 Si3 O11 C36 37.7(18) . . . . ?
O13 Si3 O12 C28 174(2) . . . . ?
O14 Si4 O10 K1 18.6(14) . . . . ?
O14 Si4 O15 C40 -80(4) . . . . ?
O14 Si4 O16 C48 -179(3) . . . . ?
O15 Si4 O10 K1 -99.4(16) . . . . ?
O15 Si4 O14 K1 103.5(15) . . . . ?
O15 Si4 O14 C44 -55(4) . . . . ?
O15 Si4 O16 C48 -62(3) . . . . ?
O16 Si4 O10 K1 136.8(14) . . . . ?
O16 Si4 O14 K1 -140.1(15) . . . . ?
O16 Si4 O14 C44 62(4) . . . . ?
O16 Si4 O15 C40 162(3) . . . . ?
O17 Si5 O18 C52 71(2) . . . . ?
O17 Si5 O19 C56 48.4(15) . . . . ?
O17 Si5 O20 U2 3.1(6) . . . . ?
O17 Si5 O20 C60 171.0(12) . . . . ?
O18 Si5 O17 U1 -89.5(19) . . . . ?
O18 Si5 O17 U2 108.4(5) . . . . ?
O18 Si5 O19 C56 178.8(13) . . . . ?
O18 Si5 O20 U2 -117.6(5) . . . . ?
O18 Si5 O20 C60 50.3(14) . . . . ?
O19 Si5 O17 U1 35(2) . . . . ?
O19 Si5 O17 U2 -126.6(5) . . . . ?
O19 Si5 O18 C52 -59(2) . . . . ?
O19 Si5 O20 U2 127.4(6) . . . . ?
O19 Si5 O20 C60 -64.7(14) . . . . ?
O20 Si5 O17 U1 159.1(18) . . . . ?
O20 Si5 O17 U2 -3.0(6) . . . . ?
O20 Si5 O18 C52 179.6(19) . . . . ?
O20 Si5 O19 C56 -66.9(14) . . . . ?
O21 Si6 O22 C64 -59.6(19) . . . . ?
O21 Si6 O23 C72 -160.4(17) . . . . ?
O21 Si6 O24 C80 -63(2) . . . . ?
O21 Si6 O25 C68 67(3) . . . . ?
O21 Si6 O26 C76 163(2) . . . . ?
O21 Si6 O27 C84 60(3) . . . . ?
O22 Si6 O21 U2 -166(2) . . . . ?
O22 Si6 O23 C72 77(2) . . . . ?
O22 Si6 O24 C80 58(2) . . . . ?
O23 Si6 O21 U2 71(2) . . . . ?
O23 Si6 O22 C64 63(2) . . . . ?
O23 Si6 O24 C80 178(2) . . . . ?
O24 Si6 O21 U2 -45(3) . . . . ?
O24 Si6 O22 C64 177.5(17) . . . . ?
O24 Si6 O23 C72 -40(2) . . . . ?
O25 Si6 O21 U2 158(2) . . . . ?
O25 Si6 O26 C76 42(3) . . . . ?
O25 Si6 O27 C84 -175(3) . . . . ?
O26 Si6 O21 U2 48(3) . . . . ?
O26 Si6 O25 C68 -178(3) . . . . ?
O26 Si6 O27 C84 -66(3) . . . . ?
O27 Si6 O21 U2 -83(3) . . . . ?
O27 Si6 O25 C68 -58(3) . . . . ?
O27 Si6 O26 C76 -68(3) . . . . ?
O28 Si7 O29 C88 76.3(19) . . . . ?
O28 Si7 O30 C96 32(3) . . . . ?
O28 Si7 O31 C104 150(3) . . . . ?
O28 Si7 O32 C92 -78(3) . . . . ?
O28 Si7 O33 C100 -135(2) . . . . ?
O28 Si7 O34 C108 -128(3) . . . . ?
O29 Si7 O30 C96 166(2) . . . . ?
O29 Si7 O31 C104 24(3) . . . . ?
O30 Si7 O29 C88 -63(2) . . . . ?
O30 Si7 O31 C104 -78(3) . . . . ?
O31 Si7 O29 C88 -162.9(19) . . . . ?
O31 Si7 O30 C96 -88(2) . . . . ?
O32 Si7 O33 C100 -17(3) . . . . ?
O32 Si7 O34 C108 112(4) . . . . ?
O33 Si7 O32 C92 169(3) . . . . ?
O33 Si7 O34 C108 -13(4) . . . . ?
O34 Si7 O32 C92 40(3) . . . . ?
O34 Si7 O33 C100 106(2) . . . . ?
C37 C36 C38 K1 -99.2(13) . . . . ?
C39 C36 C38 K1 134.4(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 94 electrons were 
found in a volume of 570Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
1.1[C4H8O] per Asymmetric Unit 
which account for 88 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.092 0.099 0.205 12.3 1.6 ?
2 -0.228 0.344 0.625 60.0 0.0 ?
3 0.092 0.599 0.795 12.3 1.7 ?
4 0.228 0.844 0.375 60.0 0.0 ?
5 0.410 0.767 0.937 200.3 43.6 '1.1 THF'
6 0.176 0.471 0.661 13.2 0.6 ?
7 0.590 0.267 0.063 200.3 45.2 '1.1 THF'
8 0.824 0.971 0.339 13.2 1.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.734
_oxdiff_exptl_absorpt_empirical_full_min 0.145
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9056 32562 9929 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.0944 0 9929 nmt -0.9323 -0.1489 0.0189 -0.7779 0.9419 -0.0507 -0.0390
0.0612 -1.0079

_twin_special_details            
;
Component 2 rotated by 179.2971° 
around [-0.08 1.00 0.03] (reciprocal) or [-0.37 0.93 -0.03] (direct)
;

# start Validation Reply Form
_vrf_PLAT342_mk-889              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02662 Ang.  
RESPONSE: This is due to the extensive disorder of the structure
;
_vrf_PLAT910_mk-889              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: These reflections are hidden by the beam-stop. This occurs 
quite often if Mo radiation is used.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nj1129
_database_code_depnum_ccdc_archive 'CCDC 2277304'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H162 K1.7 N2 O25 Si6 U2, C18 H36 K N2 O6, C7 H8'
_chemical_formula_sum            'C97 H206 K2.70 N4 O31 Si6 U2'
_chemical_formula_weight         2674.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H150 N4 O30 Si6 K3 U2'
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'
K K 0.3868 1.0657 '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'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1801(2)
_cell_length_b                   29.9313(6)
_cell_length_c                   33.7708(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.6381(18)
_cell_angle_gamma                90
_cell_volume                     14304.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12828
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.9210
_cell_measurement_theta_min      3.2140
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.138
_exptl_absorpt_coefficient_mu    8.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5533
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 21 0.0212
2 0 -1 0.2046
1 0 -1 0.2033
-1 0 0 0.2014
-2 -1 2 0.1890
0 1 0 0.0399
0 -1 0 0.0191
-1 0 -22 0.0332
2 16 12 0.0210
0 2 -1 0.0286

_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.7158 -0.0412 21.2367 0.9688 0.1803 -0.1699
2.0000 -0.0003 -1.0000 0.0477 -0.0037 0.2143
1.0000 -0.0002 -1.0000 0.0028 -0.0060 0.1151
-1.0000 0.0002 0.0000 -0.0448 -0.0022 -0.0991
-2.0000 -0.9996 2.0001 -0.0144 0.0626 -0.2275
0.0000 1.0000 -0.0000 0.0088 -0.0507 -0.0028
-0.0000 -1.0000 0.0000 -0.0088 0.0507 0.0028
-1.0862 -0.0433 -21.5619 -0.9550 -0.1773 0.2378
1.5954 15.5878 12.2542 0.7234 -0.6856 -0.0815
-0.0000 2.0000 -1.0001 -0.0244 -0.1095 0.0105

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.1353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            91537
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.599
_diffrn_reflns_theta_min         3.009
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -88.00   1.00   10.00    --  -40.91-142.00  71.00   25
  2  ω    -81.00 -56.00   1.00   10.00    --  -40.91 142.00 127.00   25
  3  ω    -73.00 -48.00   1.00   10.00    --  -40.91 128.00 -42.00   25
  4  ω     54.00  79.00   1.00   10.00    --   40.91-128.00-117.00   25
  5  ω     45.00  87.00   1.00   10.00    --   40.91-142.00  71.00   42
  6  ω     53.00  78.00   1.00   40.00    --  112.00-128.00-117.00   25
  7  ω     88.00 131.00   1.00   40.00    --  112.00 142.00 127.00   43
  8  ω    113.00 138.00   1.00   40.00    --  112.00 128.00 -42.00   25
  9  ω     73.00 100.00   1.00   40.00    --  112.00-142.00  71.00   27
 10  ω   -115.00 -16.00   1.00   10.00    --  -40.91 -38.00  30.00   99
 11  ω    -46.00 -19.00   1.00   10.00    --  -40.91  38.00-150.00   27
 12  ω    -16.00  29.00   1.00   10.00    --  -40.91  38.00-150.00   45
 13  ω     -8.00  72.00   1.00   10.00    --   40.91 -77.00-120.00   80
 14  ω     56.00 109.00   1.00   40.00    --  112.00-111.00 -30.00   53
 15  ω    103.00 178.00   1.00   40.00    --  112.00  77.00  60.00   75
 16  ω     82.00 107.00   1.00   40.00    --  112.00 -77.00  30.00   25
 17  ω     75.00 103.00   1.00   40.00    --  112.00-111.00 -90.00   28
 18  ω     38.00  64.00   1.00   40.00    --  112.00 -77.00  30.00   26
 19  ω    104.00 171.00   1.00   40.00    --  112.00  77.00 -30.00   67
 20  ω    105.00 171.00   1.00   40.00    --  112.00 111.00 -90.00   66
 21  ω     41.00 109.00   1.00   40.00    --  112.00-111.00-120.00   68
 22  ω     39.00 109.00   1.00   40.00    --  112.00-111.00   0.00   70
 23  ω    108.00 163.00   1.00   40.00    --  112.00  77.00-180.00   55
 24  ω    133.00 173.00   1.00   40.00    --  112.00 111.00  30.00   40
 25  ω    104.00 157.00   1.00   40.00    --  112.00  77.00-150.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0448342000
_diffrn_orient_matrix_UB_12      0.0087902000
_diffrn_orient_matrix_UB_13      0.0420149000
_diffrn_orient_matrix_UB_21      0.0022250000
_diffrn_orient_matrix_UB_22      -0.0506664000
_diffrn_orient_matrix_UB_23      0.0082120000
_diffrn_orient_matrix_UB_31      0.0991157000
_diffrn_orient_matrix_UB_32      -0.0027824000
_diffrn_orient_matrix_UB_33      -0.0160153000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16609
_reflns_number_total             29338
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.497
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         29338
_refine_ls_number_restraints     1818
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.2065
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C100-C94
 1.5 with sigma of 0.02
 C95-C100
 2.5 with sigma of 0.02
 C99-C100
 2.5 with sigma of 0.02
 N5-C82 \\sim N5-C76 \\sim N5-C88 \\sim N6-C87 \\sim C81-N6 \\sim C93-N6
 with sigma of 0.02
 C82-C76 \\sim C76-C88
 with sigma of 0.02
 O31-C89 \\sim O31-C90 \\sim O32-C92 \\sim O32-C91 \\sim O30-C86 \\sim O30-C85
\\sim O28-C80 \\sim O28-C79
 \\sim O27-C78 \\sim O27-C77 \\sim O29-C83 \\sim O29-C84
 with sigma of 0.02
 C93-C92 \\sim C91-C90 \\sim C88-C89 \\sim C82-C83 \\sim C76-C77 \\sim C78-C79
\\sim C81-C80 \\sim C84-C85
 \\sim C86-C87
 with sigma of 0.02
 C87-C93 \\sim C93-C81
 with sigma of 0.02
 N4-N3 \\sim N2-N1
 with sigma of 0.02
 C9-C5 \\sim C7-C5 \\sim C10-C5 \\sim C8-C5 \\sim C6-C5 \\sim C11-C5
 with sigma of 0.02
 C9-C10 \\sim C10-C11 \\sim C9-C11
 with sigma of 0.02
 C6-C7 \\sim C7-C8 \\sim C6-C8
 with sigma of 0.02
 C69-C68 \\sim C71-C68 \\sim C70-C68
 with sigma of 0.02
 C71-C69 \\sim C69-C70 \\sim C70-C71
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C79) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C96) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(O2)=Sof(N3)=Sof(N4)=1-FVAR(1)
 Sof(O1)=Sof(N1)=Sof(N2)=FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(2)
 Fixed Sof: K2(0.7)
5.a Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,
 H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B),
  C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B)
5.b Aromatic/amide H refined with riding coordinates:
 C99(H99), C98(H98), C97(H97), C96(H96), C95(H95)
5.c Fitted hexagon refined as free rotating group:
 C94(C99,C98,C97,C96,C95)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C100(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
U1 U 0.81303(2) 0.32146(2) 0.34770(2) 0.03981(9) Uani 1 1 d . . . . .
U2 U 0.75911(3) 0.22194(2) 0.30797(2) 0.05477(11) Uani 1 1 d . . . . .
K1 K 0.87405(14) 0.42768(7) 0.38936(7) 0.0482(5) Uani 1 1 d . . . . .
K2 K 0.6861(2) 0.11798(11) 0.26711(10) 0.0544(7) Uani 0.7 1 d . . P A .
Si1 Si 0.8044(2) 0.35217(11) 0.45783(9) 0.0536(7) Uani 1 1 d . . . . .
Si2 Si 1.05485(18) 0.37802(10) 0.34271(9) 0.0473(6) Uani 1 1 d . . . . .
Si3 Si 0.69144(19) 0.43291(11) 0.31847(10) 0.0541(7) Uani 1 1 d . . . . .
Si4 Si 0.6998(3) 0.20216(14) 0.19728(11) 0.0696(8) Uani 1 1 d . . . . .
Si5 Si 0.5413(2) 0.15994(12) 0.33806(12) 0.0672(8) Uani 1 1 d . . . . .
Si6 Si 0.9062(3) 0.11492(14) 0.31698(13) 0.0780(10) Uani 1 1 d . . . . .
O1 O 0.8138(12) 0.2507(5) 0.3637(4) 0.070(3) Uani 0.631(13) 1 d . . P A 1
O2 O 0.6937(16) 0.2832(8) 0.3281(9) 0.074(5) Uani 0.369(13) 1 d . . P A 2
O3 O 0.8048(5) 0.3435(2) 0.4123(2) 0.0542(13) Uani 1 1 d . . . . .
O4 O 0.7018(5) 0.3465(3) 0.4768(2) 0.0619(17) Uani 1 1 d . . . . .
O5 O 0.8774(5) 0.3225(3) 0.4855(2) 0.0624(15) Uani 1 1 d . . . . .
O6 O 0.8424(5) 0.4041(3) 0.4641(2) 0.0599(14) Uani 1 1 d . . . . .
O7 O 0.9565(4) 0.3550(2) 0.3500(2) 0.0509(13) Uani 1 1 d . . . . .
O8 O 1.0804(5) 0.3824(3) 0.2971(2) 0.0575(15) Uani 1 1 d . . . . .
O9 O 1.0455(4) 0.4297(2) 0.3583(2) 0.0512(13) Uani 1 1 d . . . . .
O10 O 1.1461(5) 0.3539(3) 0.3651(2) 0.0575(16) Uani 1 1 d . . . . .
O11 O 0.7468(5) 0.3884(2) 0.3313(2) 0.0530(12) Uani 1 1 d . . . . .
O12 O 0.5809(5) 0.4347(3) 0.3280(3) 0.0638(18) Uani 1 1 d . . . . .
O13 O 0.6943(5) 0.4453(3) 0.2719(2) 0.0598(15) Uani 1 1 d . . . . .
O14 O 0.7421(5) 0.4726(3) 0.3463(2) 0.0582(13) Uani 1 1 d . . . . .
O15 O 0.7179(6) 0.2066(3) 0.2437(3) 0.0723(16) Uani 1 1 d . . . . .
O16 O 0.7926(7) 0.2121(4) 0.1722(3) 0.088(2) Uani 1 1 d . . . . .
O17 O 0.6175(7) 0.2347(3) 0.1776(3) 0.081(2) Uani 1 1 d . . . . .
O18 O 0.6735(6) 0.1487(3) 0.1895(3) 0.0789(17) Uani 1 1 d . . . . .
O19 O 0.6353(6) 0.1826(3) 0.3254(3) 0.0681(16) Uani 1 1 d . . . . .
O20 O 0.4442(6) 0.1870(3) 0.3269(3) 0.082(2) Uani 1 1 d . . . . .
O21 O 0.5286(6) 0.1137(3) 0.3111(3) 0.0772(18) Uani 1 1 d . . . . .
O22 O 0.5393(7) 0.1480(3) 0.3842(3) 0.088(2) Uani 1 1 d . . . . .
O23 O 0.8454(6) 0.1589(3) 0.3089(3) 0.0735(16) Uani 1 1 d . . . . .
O24 O 1.0015(6) 0.1117(3) 0.2943(3) 0.092(2) Uani 1 1 d . . . . .
O25 O 0.9366(8) 0.1044(4) 0.3626(3) 0.113(3) Uani 1 1 d . . . . .
O26 O 0.8366(6) 0.0717(3) 0.3029(3) 0.0850(18) Uani 1 1 d . . . . .
N1 N 0.7133(13) 0.2888(6) 0.3055(6) 0.073(3) Uani 0.631(13) 1 d D . P A 1
N2 N 0.8134(12) 0.2872(5) 0.2919(5) 0.068(3) Uani 0.631(13) 1 d D . P A 1
N3 N 0.854(2) 0.2532(10) 0.3565(9) 0.064(3) Uani 0.369(13) 1 d D . P A 2
N4 N 0.8693(19) 0.2639(9) 0.3131(7) 0.065(3) Uani 0.369(13) 1 d D . P A 2
C1 C 0.6077(8) 0.3587(5) 0.4611(4) 0.069(2) Uani 1 1 d . . . . .
C2 C 0.6093(9) 0.4016(5) 0.4378(4) 0.078(3) Uani 1 1 d . . . . .
H2A H 0.653220 0.422652 0.451443 0.118 Uiso 1 1 calc R U . . .
H2B H 0.545718 0.414616 0.435712 0.118 Uiso 1 1 calc R U . . .
H2C H 0.629830 0.395473 0.411205 0.118 Uiso 1 1 calc R U . . .
C3 C 0.5509(9) 0.3641(5) 0.4970(4) 0.085(4) Uani 1 1 d . . . . .
H3A H 0.560857 0.338159 0.514442 0.128 Uiso 1 1 calc R U . . .
H3B H 0.483677 0.366508 0.488547 0.128 Uiso 1 1 calc R U . . .
H3C H 0.571163 0.391269 0.511372 0.128 Uiso 1 1 calc R U . . .
C4 C 0.5730(9) 0.3211(5) 0.4348(5) 0.085(3) Uani 1 1 d . . . . .
H4A H 0.616609 0.316674 0.413793 0.127 Uiso 1 1 calc R U . . .
H4B H 0.510052 0.328380 0.422960 0.127 Uiso 1 1 calc R U . . .
H4C H 0.569712 0.293712 0.450559 0.127 Uiso 1 1 calc R U . . .
C5 C 0.8786(8) 0.2763(5) 0.4957(4) 0.079(3) Uani 1 1 d D . . . .
C6 C 0.909(2) 0.2515(9) 0.4578(6) 0.102(7) Uani 0.506(16) 1 d D . P B 1
H6A H 0.866280 0.260055 0.434996 0.153 Uiso 0.506(16) 1 calc R U P B 1
H6B H 0.904736 0.219116 0.461893 0.153 Uiso 0.506(16) 1 calc R U P B 1
H6C H 0.973674 0.259630 0.452696 0.153 Uiso 0.506(16) 1 calc R U P B 1
C7 C 0.7910(15) 0.2547(11) 0.5091(9) 0.107(8) Uani 0.506(16) 1 d D . P B 1
H7A H 0.774172 0.268223 0.534074 0.161 Uiso 0.506(16) 1 calc R U P B 1
H7B H 0.802197 0.222637 0.513020 0.161 Uiso 0.506(16) 1 calc R U P B 1
H7C H 0.739098 0.259021 0.488832 0.161 Uiso 0.506(16) 1 calc R U P B 1
C8 C 0.9605(16) 0.2697(11) 0.5272(7) 0.094(6) Uani 0.506(16) 1 d D . P B 1
H8A H 1.020663 0.274828 0.515150 0.140 Uiso 0.506(16) 1 calc R U P B 1
H8B H 0.958892 0.239192 0.537545 0.140 Uiso 0.506(16) 1 calc R U P B 1
H8C H 0.954065 0.291019 0.548884 0.140 Uiso 0.506(16) 1 calc R U P B 1
C9 C 0.8068(17) 0.2492(8) 0.4700(8) 0.089(7) Uani 0.494(16) 1 d D . P B 2
H9A H 0.746861 0.265565 0.467096 0.134 Uiso 0.494(16) 1 calc R U P B 2
H9B H 0.796548 0.220267 0.482572 0.134 Uiso 0.494(16) 1 calc R U P B 2
H9C H 0.830845 0.244418 0.443725 0.134 Uiso 0.494(16) 1 calc R U P B 2
C10 C 0.839(2) 0.2831(10) 0.5377(6) 0.102(7) Uani 0.494(16) 1 d D . P B 2
H10A H 0.879124 0.304710 0.552856 0.153 Uiso 0.494(16) 1 calc R U P B 2
H10B H 0.840419 0.254472 0.551864 0.153 Uiso 0.494(16) 1 calc R U P B 2
H10C H 0.774483 0.294264 0.534669 0.153 Uiso 0.494(16) 1 calc R U P B 2
C11 C 0.9774(14) 0.2581(10) 0.4985(9) 0.105(8) Uani 0.494(16) 1 d D . P B 2
H11A H 1.007356 0.264053 0.473656 0.157 Uiso 0.494(16) 1 calc R U P B 2
H11B H 0.975488 0.225768 0.503071 0.157 Uiso 0.494(16) 1 calc R U P B 2
H11C H 1.013880 0.272511 0.520541 0.157 Uiso 0.494(16) 1 calc R U P B 2
C12 C 0.8679(10) 0.4289(5) 0.4994(4) 0.078(3) Uani 1 1 d . . . . .
C13 C 0.8578(11) 0.4771(5) 0.4891(5) 0.094(4) Uani 1 1 d . . . . .
H13A H 0.902249 0.484837 0.469114 0.141 Uiso 1 1 calc R U . . .
H13B H 0.871385 0.495253 0.512936 0.141 Uiso 1 1 calc R U . . .
H13C H 0.793067 0.482989 0.478439 0.141 Uiso 1 1 calc R U . . .
C14 C 0.9671(10) 0.4190(6) 0.5131(5) 0.102(4) Uani 1 1 d . . . . .
H14A H 0.973692 0.387031 0.518854 0.154 Uiso 1 1 calc R U . . .
H14B H 0.984154 0.436225 0.537171 0.154 Uiso 1 1 calc R U . . .
H14C H 1.008972 0.427249 0.492289 0.154 Uiso 1 1 calc R U . . .
C15 C 0.7991(11) 0.4190(5) 0.5314(4) 0.101(4) Uani 1 1 d . . . . .
H15A H 0.735695 0.429234 0.522433 0.151 Uiso 1 1 calc R U . . .
H15B H 0.819893 0.434598 0.555952 0.151 Uiso 1 1 calc R U . . .
H15C H 0.797655 0.386728 0.536421 0.151 Uiso 1 1 calc R U . . .
C16 C 1.1096(8) 0.3490(4) 0.2686(3) 0.060(2) Uani 1 1 d . . . . .
C17 C 1.0634(8) 0.3639(5) 0.2287(3) 0.073(3) Uani 1 1 d . . . . .
H17A H 0.994524 0.363195 0.229772 0.109 Uiso 1 1 calc R U . . .
H17B H 1.082337 0.343656 0.207788 0.109 Uiso 1 1 calc R U . . .
H17C H 1.083703 0.394357 0.222857 0.109 Uiso 1 1 calc R U . . .
C18 C 1.2165(8) 0.3518(5) 0.2702(4) 0.074(3) Uani 1 1 d . . . . .
H18A H 1.235635 0.382125 0.263405 0.112 Uiso 1 1 calc R U . . .
H18B H 1.240793 0.330540 0.251267 0.112 Uiso 1 1 calc R U . . .
H18C H 1.242093 0.344416 0.297063 0.112 Uiso 1 1 calc R U . . .
C19 C 1.0760(9) 0.3035(4) 0.2799(4) 0.072(3) Uani 1 1 d . . . . .
H19A H 1.101259 0.296294 0.306843 0.108 Uiso 1 1 calc R U . . .
H19B H 1.097911 0.281264 0.261298 0.108 Uiso 1 1 calc R U . . .
H19C H 1.006745 0.303234 0.279043 0.108 Uiso 1 1 calc R U . . .
C20 C 1.1041(8) 0.4676(4) 0.3555(4) 0.067(2) Uani 1 1 d . . . . .
C21 C 1.0777(11) 0.4914(5) 0.3177(5) 0.099(4) Uani 1 1 d . . . . .
H21A H 1.105929 0.476004 0.295705 0.148 Uiso 1 1 calc R U . . .
H21B H 1.101115 0.522182 0.319377 0.148 Uiso 1 1 calc R U . . .
H21C H 1.008806 0.491603 0.313069 0.148 Uiso 1 1 calc R U . . .
C22 C 1.2034(9) 0.4570(5) 0.3548(5) 0.103(4) Uani 1 1 d . . . . .
H22A H 1.227721 0.447668 0.381302 0.154 Uiso 1 1 calc R U . . .
H22B H 1.238002 0.483440 0.346621 0.154 Uiso 1 1 calc R U . . .
H22C H 1.211732 0.432684 0.335883 0.154 Uiso 1 1 calc R U . . .
C23 C 1.0840(11) 0.4978(5) 0.3890(5) 0.102(4) Uani 1 1 d . . . . .
H23A H 1.015615 0.501952 0.389701 0.154 Uiso 1 1 calc R U . . .
H23B H 1.114229 0.526844 0.385173 0.154 Uiso 1 1 calc R U . . .
H23C H 1.109051 0.484615 0.414019 0.154 Uiso 1 1 calc R U . . .
C24 C 1.1570(9) 0.3338(5) 0.4034(4) 0.068(2) Uani 1 1 d . . . . .
C25 C 1.2614(9) 0.3375(5) 0.4162(4) 0.082(3) Uani 1 1 d . . . . .
H25A H 1.298628 0.321589 0.397259 0.122 Uiso 1 1 calc R U . . .
H25B H 1.272880 0.324317 0.442653 0.122 Uiso 1 1 calc R U . . .
H25C H 1.279868 0.369071 0.417076 0.122 Uiso 1 1 calc R U . . .
C26 C 1.0981(10) 0.3562(5) 0.4329(4) 0.082(3) Uani 1 1 d . . . . .
H26A H 1.114926 0.387913 0.434834 0.123 Uiso 1 1 calc R U . . .
H26B H 1.109877 0.342045 0.458958 0.123 Uiso 1 1 calc R U . . .
H26C H 1.031102 0.353254 0.424344 0.123 Uiso 1 1 calc R U . . .
C27 C 1.1249(10) 0.2850(5) 0.3979(4) 0.083(3) Uani 1 1 d . . . . .
H27A H 1.057267 0.284166 0.389964 0.125 Uiso 1 1 calc R U . . .
H27B H 1.136718 0.268751 0.422911 0.125 Uiso 1 1 calc R U . . .
H27C H 1.160408 0.270895 0.377244 0.125 Uiso 1 1 calc R U . . .
C28 C 0.4962(7) 0.4141(5) 0.3102(4) 0.068(2) Uani 1 1 d . . . . .
C29 C 0.4378(8) 0.4017(6) 0.3448(4) 0.093(4) Uani 1 1 d . . . . .
H29A H 0.377504 0.388801 0.334678 0.139 Uiso 1 1 calc R U . . .
H29B H 0.425920 0.428472 0.360417 0.139 Uiso 1 1 calc R U . . .
H29C H 0.472431 0.379737 0.361677 0.139 Uiso 1 1 calc R U . . .
C30 C 0.5200(10) 0.3739(5) 0.2873(5) 0.097(4) Uani 1 1 d . . . . .
H30A H 0.548737 0.351378 0.305358 0.145 Uiso 1 1 calc R U . . .
H30B H 0.564636 0.381988 0.267503 0.145 Uiso 1 1 calc R U . . .
H30C H 0.462304 0.361692 0.273896 0.145 Uiso 1 1 calc R U . . .
C31 C 0.4474(10) 0.4491(5) 0.2844(5) 0.102(4) Uani 1 1 d . . . . .
H31A H 0.387739 0.437060 0.272685 0.153 Uiso 1 1 calc R U . . .
H31B H 0.488088 0.457579 0.263250 0.153 Uiso 1 1 calc R U . . .
H31C H 0.434648 0.475387 0.300492 0.153 Uiso 1 1 calc R U . . .
C32 C 0.7693(8) 0.4390(4) 0.2451(4) 0.067(2) Uani 1 1 d . . . . .
C33 C 0.7521(9) 0.4730(5) 0.2131(4) 0.082(3) Uani 1 1 d . . . . .
H33A H 0.800630 0.470287 0.193833 0.123 Uiso 1 1 calc R U . . .
H33B H 0.754788 0.503022 0.224780 0.123 Uiso 1 1 calc R U . . .
H33C H 0.689624 0.468139 0.199718 0.123 Uiso 1 1 calc R U . . .
C34 C 0.7616(10) 0.3922(5) 0.2285(5) 0.085(3) Uani 1 1 d . . . . .
H34A H 0.698351 0.387769 0.215612 0.127 Uiso 1 1 calc R U . . .
H34B H 0.772285 0.370565 0.250036 0.127 Uiso 1 1 calc R U . . .
H34C H 0.809080 0.387953 0.208941 0.127 Uiso 1 1 calc R U . . .
C35 C 0.8677(7) 0.4470(4) 0.2666(4) 0.069(3) Uani 1 1 d . . . . .
H35A H 0.916502 0.445364 0.247411 0.103 Uiso 1 1 calc R U . . .
H35B H 0.879586 0.424143 0.287079 0.103 Uiso 1 1 calc R U . . .
H35C H 0.869024 0.476649 0.279023 0.103 Uiso 1 1 calc R U . . .
C36 C 0.7165(9) 0.5188(4) 0.3528(4) 0.069(2) Uani 1 1 d . . . . .
C37 C 0.8024(10) 0.5417(5) 0.3691(6) 0.106(4) Uani 1 1 d . . . . .
H37A H 0.801599 0.572860 0.360024 0.159 Uiso 1 1 calc R U . . .
H37B H 0.858277 0.526634 0.359826 0.159 Uiso 1 1 calc R U . . .
H37C H 0.804509 0.540948 0.398104 0.159 Uiso 1 1 calc R U . . .
C38 C 0.6429(11) 0.5182(5) 0.3837(5) 0.104(4) Uani 1 1 d . . . . .
H38A H 0.665609 0.499575 0.406204 0.157 Uiso 1 1 calc R U . . .
H38B H 0.583626 0.505821 0.371852 0.157 Uiso 1 1 calc R U . . .
H38C H 0.632071 0.548681 0.392904 0.157 Uiso 1 1 calc R U . . .
C39 C 0.6769(11) 0.5398(5) 0.3160(5) 0.095(4) Uani 1 1 d . . . . .
H39A H 0.666721 0.571757 0.320594 0.142 Uiso 1 1 calc R U . . .
H39B H 0.616476 0.525641 0.307777 0.142 Uiso 1 1 calc R U . . .
H39C H 0.721016 0.536092 0.295045 0.142 Uiso 1 1 calc R U . . .
C40 C 0.8406(12) 0.2528(6) 0.1658(6) 0.101(4) Uani 1 1 d . . . . .
C41 C 0.8477(17) 0.2818(7) 0.2026(7) 0.169(8) Uani 1 1 d . . . . .
H41A H 0.784257 0.291083 0.209177 0.254 Uiso 1 1 calc R U . . .
H41B H 0.885818 0.308310 0.197696 0.254 Uiso 1 1 calc R U . . .
H41C H 0.877614 0.264814 0.224820 0.254 Uiso 1 1 calc R U . . .
C42 C 0.7879(15) 0.2776(7) 0.1342(7) 0.164(7) Uani 1 1 d . . . . .
H42A H 0.776570 0.258283 0.110980 0.246 Uiso 1 1 calc R U . . .
H42B H 0.824699 0.303754 0.126914 0.246 Uiso 1 1 calc R U . . .
H42C H 0.727323 0.287451 0.143600 0.246 Uiso 1 1 calc R U . . .
C43 C 0.9349(14) 0.2388(7) 0.1511(8) 0.180(8) Uani 1 1 d . . . . .
H43A H 0.977684 0.230248 0.173810 0.270 Uiso 1 1 calc R U . . .
H43B H 0.962275 0.263739 0.137029 0.270 Uiso 1 1 calc R U . . .
H43C H 0.925676 0.213257 0.133132 0.270 Uiso 1 1 calc R U . . .
C44 C 0.5292(11) 0.2482(5) 0.1928(5) 0.085(3) Uani 1 1 d . . . . .
C45 C 0.4687(11) 0.2629(6) 0.1566(5) 0.104(4) Uani 1 1 d . . . . .
H45A H 0.498780 0.288286 0.144049 0.156 Uiso 1 1 calc R U . . .
H45B H 0.406147 0.271842 0.164525 0.156 Uiso 1 1 calc R U . . .
H45C H 0.461967 0.238101 0.137654 0.156 Uiso 1 1 calc R U . . .
C46 C 0.5512(11) 0.2895(5) 0.2185(5) 0.104(5) Uani 1 1 d . . . . .
H46A H 0.602872 0.282651 0.238220 0.156 Uiso 1 1 calc R U . . .
H46B H 0.494816 0.297990 0.232106 0.156 Uiso 1 1 calc R U . . .
H46C H 0.569813 0.314200 0.201676 0.156 Uiso 1 1 calc R U . . .
C47 C 0.4860(11) 0.2101(6) 0.2148(6) 0.110(5) Uani 1 1 d . . . . .
H47A H 0.475317 0.184675 0.196724 0.165 Uiso 1 1 calc R U . . .
H47B H 0.425693 0.219692 0.224556 0.165 Uiso 1 1 calc R U . . .
H47C H 0.529087 0.201137 0.237208 0.165 Uiso 1 1 calc R U . . .
C48 C 0.6628(12) 0.1233(6) 0.1544(5) 0.101(4) Uani 1 1 d . . . . .
C49 C 0.6224(13) 0.1504(7) 0.1186(5) 0.130(5) Uani 1 1 d . . . . .
H49A H 0.565863 0.166502 0.125867 0.195 Uiso 1 1 calc R U . . .
H49B H 0.605754 0.130124 0.096489 0.195 Uiso 1 1 calc R U . . .
H49C H 0.669891 0.171850 0.110671 0.195 Uiso 1 1 calc R U . . .
C50 C 0.6013(14) 0.0852(6) 0.1621(6) 0.143(6) Uani 1 1 d . . . . .
H50A H 0.623940 0.070573 0.186891 0.214 Uiso 1 1 calc R U . . .
H50B H 0.602462 0.063886 0.140172 0.214 Uiso 1 1 calc R U . . .
H50C H 0.536537 0.095841 0.164498 0.214 Uiso 1 1 calc R U . . .
C51 C 0.7536(12) 0.1061(6) 0.1430(5) 0.120(5) Uani 1 1 d . . . . .
H51A H 0.792595 0.130851 0.134490 0.180 Uiso 1 1 calc R U . . .
H51B H 0.743023 0.084735 0.121190 0.180 Uiso 1 1 calc R U . . .
H51C H 0.785994 0.091027 0.165812 0.180 Uiso 1 1 calc R U . . .
C52 C 0.4024(11) 0.2247(6) 0.3441(5) 0.095(3) Uani 1 1 d . . . . .
C53 C 0.4731(14) 0.2587(6) 0.3538(7) 0.153(6) Uani 1 1 d . . . . .
H53A H 0.517854 0.247654 0.374872 0.230 Uiso 1 1 calc R U . . .
H53B H 0.442130 0.285761 0.362955 0.230 Uiso 1 1 calc R U . . .
H53C H 0.507044 0.265684 0.330202 0.230 Uiso 1 1 calc R U . . .
C54 C 0.3301(13) 0.2416(7) 0.3167(6) 0.137(5) Uani 1 1 d . . . . .
H54A H 0.357868 0.250114 0.291922 0.206 Uiso 1 1 calc R U . . .
H54B H 0.300502 0.267785 0.328108 0.206 Uiso 1 1 calc R U . . .
H54C H 0.282205 0.218410 0.311136 0.206 Uiso 1 1 calc R U . . .
C55 C 0.3648(14) 0.2145(7) 0.3825(6) 0.152(6) Uani 1 1 d . U . . .
H55A H 0.313378 0.192731 0.378723 0.228 Uiso 1 1 calc R U . . .
H55B H 0.340685 0.241919 0.394083 0.228 Uiso 1 1 calc R U . . .
H55C H 0.415150 0.201978 0.400400 0.228 Uiso 1 1 calc R U . . .
C56 C 0.4507(10) 0.0855(5) 0.3013(5) 0.091(3) Uani 1 1 d . . . . .
C57 C 0.3839(11) 0.1080(6) 0.2694(6) 0.119(4) Uani 1 1 d . . . . .
H57A H 0.329864 0.088392 0.262790 0.178 Uiso 1 1 calc R U . . .
H57B H 0.418073 0.113515 0.245558 0.178 Uiso 1 1 calc R U . . .
H57C H 0.361312 0.136474 0.279624 0.178 Uiso 1 1 calc R U . . .
C58 C 0.3982(11) 0.0753(5) 0.3384(6) 0.117(5) Uani 1 1 d . . . . .
H58A H 0.367566 0.102590 0.347265 0.175 Uiso 1 1 calc R U . . .
H58B H 0.443206 0.064553 0.359500 0.175 Uiso 1 1 calc R U . . .
H58C H 0.350302 0.052362 0.332261 0.175 Uiso 1 1 calc R U . . .
C59 C 0.4905(10) 0.0436(5) 0.2859(5) 0.101(4) Uani 1 1 d . . . . .
H59A H 0.440353 0.021083 0.282484 0.151 Uiso 1 1 calc R U . . .
H59B H 0.540418 0.032479 0.304779 0.151 Uiso 1 1 calc R U . . .
H59C H 0.516876 0.049417 0.260301 0.151 Uiso 1 1 calc R U . . .
C60 C 0.6136(13) 0.1338(6) 0.4118(5) 0.100(3) Uani 1 1 d . . . . .
C61 C 0.6630(14) 0.1733(6) 0.4283(5) 0.125(5) Uani 1 1 d . . . . .
H61A H 0.616647 0.195802 0.435159 0.188 Uiso 1 1 calc R U . . .
H61B H 0.703606 0.185619 0.408557 0.188 Uiso 1 1 calc R U . . .
H61C H 0.701788 0.164774 0.452140 0.188 Uiso 1 1 calc R U . . .
C62 C 0.5668(14) 0.1103(6) 0.4455(5) 0.128(5) Uani 1 1 d . . . . .
H62A H 0.614915 0.102673 0.466576 0.192 Uiso 1 1 calc R U . . .
H62B H 0.535751 0.082971 0.435480 0.192 Uiso 1 1 calc R U . . .
H62C H 0.519779 0.130202 0.456232 0.192 Uiso 1 1 calc R U . . .
C63 C 0.6823(13) 0.1014(6) 0.3931(6) 0.129(5) Uani 1 1 d . . . . .
H63A H 0.704254 0.114535 0.368785 0.193 Uiso 1 1 calc R U . . .
H63B H 0.649915 0.073123 0.386829 0.193 Uiso 1 1 calc R U . . .
H63C H 0.736614 0.095864 0.411931 0.193 Uiso 1 1 calc R U . . .
C64 C 1.0271(10) 0.1295(6) 0.2553(6) 0.094(3) Uani 1 1 d . . . . .
C65 C 1.0521(12) 0.1780(6) 0.2627(6) 0.116(5) Uani 1 1 d . . . . .
H65A H 1.085412 0.189651 0.240284 0.175 Uiso 1 1 calc R U . . .
H65B H 1.092994 0.180583 0.287079 0.175 Uiso 1 1 calc R U . . .
H65C H 0.994214 0.195306 0.265422 0.175 Uiso 1 1 calc R U . . .
C66 C 0.9466(11) 0.1274(6) 0.2241(5) 0.110(4) Uani 1 1 d . . . . .
H66A H 0.902755 0.152123 0.228144 0.165 Uiso 1 1 calc R U . . .
H66B H 0.913246 0.098945 0.226216 0.165 Uiso 1 1 calc R U . . .
H66C H 0.971248 0.129966 0.197779 0.165 Uiso 1 1 calc R U . . .
C67 C 1.1128(11) 0.1011(6) 0.2442(6) 0.124(5) Uani 1 1 d . . . . .
H67A H 1.136159 0.112309 0.219379 0.186 Uiso 1 1 calc R U . . .
H67B H 1.093358 0.069862 0.240790 0.186 Uiso 1 1 calc R U . . .
H67C H 1.163021 0.103235 0.265418 0.186 Uiso 1 1 calc R U . . .
C68 C 1.0093(15) 0.1249(7) 0.3864(6) 0.158(6) Uani 1 1 d D . . . .
C69 C 1.0326(16) 0.1710(7) 0.3770(6) 0.176(7) Uani 1 1 d D . . . .
H69A H 0.978394 0.190302 0.381281 0.264 Uiso 1 1 calc R U . . .
H69B H 1.048082 0.172940 0.349138 0.264 Uiso 1 1 calc R U . . .
H69C H 1.087104 0.180747 0.394113 0.264 Uiso 1 1 calc R U . . .
C70 C 0.9778(17) 0.1190(8) 0.4261(6) 0.211(8) Uani 1 1 d D . . . .
H70A H 1.025027 0.131545 0.445465 0.316 Uiso 1 1 calc R U . . .
H70B H 0.969802 0.087112 0.431377 0.316 Uiso 1 1 calc R U . . .
H70C H 0.917411 0.134455 0.428269 0.316 Uiso 1 1 calc R U . . .
C71 C 1.0935(14) 0.0961(8) 0.3805(7) 0.204(8) Uani 1 1 d D . . . .
H71A H 1.083410 0.079460 0.355610 0.306 Uiso 1 1 calc R U . . .
H71B H 1.102281 0.075051 0.402672 0.306 Uiso 1 1 calc R U . . .
H71C H 1.149839 0.114884 0.379403 0.306 Uiso 1 1 calc R U . . .
C72 C 0.8482(12) 0.0254(5) 0.3069(6) 0.096(3) Uani 1 1 d . . . . .
C73 C 0.8170(14) 0.0124(6) 0.3482(5) 0.133(5) Uani 1 1 d . . . . .
H73A H 0.753618 0.024207 0.351577 0.199 Uiso 1 1 calc R U . . .
H73B H 0.861496 0.024891 0.368654 0.199 Uiso 1 1 calc R U . . .
H73C H 0.816134 -0.020247 0.350598 0.199 Uiso 1 1 calc R U . . .
C74 C 0.7766(12) 0.0049(6) 0.2752(6) 0.117(5) Uani 1 1 d . . . . .
H74A H 0.776947 -0.027738 0.277694 0.176 Uiso 1 1 calc R U . . .
H74B H 0.794516 0.013235 0.248621 0.176 Uiso 1 1 calc R U . . .
H74C H 0.713066 0.016230 0.279218 0.176 Uiso 1 1 calc R U . . .
C75 C 0.9457(11) 0.0102(5) 0.2988(6) 0.114(5) Uani 1 1 d . . . . .
H75A H 0.989949 0.018934 0.320887 0.172 Uiso 1 1 calc R U . . .
H75B H 0.964740 0.024094 0.274247 0.172 Uiso 1 1 calc R U . . .
H75C H 0.946215 -0.022377 0.295865 0.172 Uiso 1 1 calc R U . . .
K3 K 0.3974(2) 0.36222(11) 0.06534(9) 0.0850(9) Uani 1 1 d . . . . .
O27 O 0.3704(15) 0.4044(7) 0.1392(6) 0.204(5) Uani 1 1 d D . . . .
O28 O 0.2580(12) 0.3271(6) 0.1102(6) 0.177(5) Uani 1 1 d D . . . .
O29 O 0.4133(15) 0.4501(6) 0.0279(6) 0.203(5) Uani 1 1 d D . . . .
O30 O 0.2787(11) 0.3842(6) -0.0038(5) 0.165(4) Uani 1 1 d D . . . .
O31 O 0.5964(11) 0.3457(6) 0.0785(4) 0.147(4) Uani 1 1 d D . . . .
O32 O 0.4849(11) 0.2891(5) 0.0316(5) 0.154(4) Uani 1 1 d D . . . .
N5 N 0.5368(17) 0.4330(7) 0.1016(7) 0.197(4) Uani 1 1 d D . . . .
N6 N 0.2755(15) 0.2918(7) 0.0270(6) 0.166(4) Uani 1 1 d D . . . .
C76 C 0.493(2) 0.4537(9) 0.1342(8) 0.248(8) Uani 1 1 d D . . . .
H76A H 0.439889 0.473137 0.124131 0.298 Uiso 1 1 calc R U . . .
H76B H 0.539043 0.472253 0.149970 0.298 Uiso 1 1 calc R U . . .
C77 C 0.4565(19) 0.4170(10) 0.1592(8) 0.238(9) Uani 1 1 d D . . . .
H77A H 0.501333 0.391602 0.161046 0.285 Uiso 1 1 calc R U . . .
H77B H 0.446292 0.427810 0.186327 0.285 Uiso 1 1 calc R U . . .
C78 C 0.3203(17) 0.3768(8) 0.1637(8) 0.199(7) Uani 1 1 d D . . . .
H78A H 0.297156 0.394563 0.185874 0.238 Uiso 1 1 calc R U . . .
H78B H 0.362473 0.353109 0.175116 0.238 Uiso 1 1 calc R U . . .
C79 C 0.2388(19) 0.3562(9) 0.1405(8) 0.206(6) Uani 1 1 d D U . . .
H79A H 0.200393 0.339932 0.159234 0.247 Uiso 1 1 calc R U . . .
H79B H 0.199030 0.380680 0.128846 0.247 Uiso 1 1 calc R U . . .
C80 C 0.1868(18) 0.3045(9) 0.0875(8) 0.202(9) Uani 1 1 d D . . . .
H80A H 0.146308 0.326800 0.073027 0.242 Uiso 1 1 calc R U . . .
H80B H 0.146866 0.288278 0.105775 0.242 Uiso 1 1 calc R U . . .
C81 C 0.2223(17) 0.2714(9) 0.0578(7) 0.189(6) Uani 1 1 d D . . . .
H81A H 0.263034 0.249095 0.072185 0.227 Uiso 1 1 calc R U . . .
H81B H 0.167473 0.255272 0.045014 0.227 Uiso 1 1 calc R U . . .
C82 C 0.5508(19) 0.4679(10) 0.0717(8) 0.224(8) Uani 1 1 d D . . . .
H82A H 0.589949 0.456009 0.050861 0.269 Uiso 1 1 calc R U . . .
H82B H 0.584511 0.493672 0.084423 0.269 Uiso 1 1 calc R U . . .
C83 C 0.455(2) 0.4831(9) 0.0532(9) 0.227(8) Uani 1 1 d D U . . .
H83A H 0.412801 0.489978 0.074456 0.273 Uiso 1 1 calc R U . . .
H83B H 0.463963 0.510779 0.037757 0.273 Uiso 1 1 calc R U . . .
C84 C 0.3194(17) 0.4607(9) 0.0121(8) 0.212(7) Uani 1 1 d D U . . .
H84A H 0.315297 0.491364 0.001242 0.254 Uiso 1 1 calc R U . . .
H84B H 0.271975 0.456752 0.032117 0.254 Uiso 1 1 calc R U . . .
C85 C 0.3093(19) 0.4253(8) -0.0206(8) 0.193(7) Uani 1 1 d D U . . .
H85A H 0.262586 0.435278 -0.041786 0.231 Uiso 1 1 calc R U . . .
H85B H 0.370694 0.420814 -0.032438 0.231 Uiso 1 1 calc R U . . .
C86 C 0.267(2) 0.3462(8) -0.0297(7) 0.200(8) Uani 1 1 d D . . . .
H86A H 0.327991 0.333487 -0.036413 0.240 Uiso 1 1 calc R U . . .
H86B H 0.228500 0.353687 -0.054381 0.240 Uiso 1 1 calc R U . . .
C87 C 0.2137(16) 0.3150(8) -0.0031(8) 0.193(6) Uani 1 1 d D U . . .
H87A H 0.166157 0.332533 0.010524 0.231 Uiso 1 1 calc R U . . .
H87B H 0.179375 0.292417 -0.019887 0.231 Uiso 1 1 calc R U . . .
C88 C 0.6181(18) 0.4083(9) 0.1172(8) 0.218(8) Uani 1 1 d D . . . .
H88A H 0.600457 0.387027 0.137894 0.262 Uiso 1 1 calc R U . . .
H88B H 0.667384 0.428768 0.128741 0.262 Uiso 1 1 calc R U . . .
C89 C 0.6529(18) 0.3837(8) 0.0817(8) 0.204(9) Uani 1 1 d D . . . .
H89A H 0.644904 0.402192 0.057394 0.245 Uiso 1 1 calc R U . . .
H89B H 0.720411 0.375551 0.086206 0.245 Uiso 1 1 calc R U . . .
C90 C 0.6266(15) 0.3168(6) 0.0497(6) 0.138(5) Uani 1 1 d D . . . .
H90A H 0.694539 0.310105 0.055322 0.165 Uiso 1 1 calc R U . . .
H90B H 0.618986 0.331366 0.023401 0.165 Uiso 1 1 calc R U . . .
C91 C 0.5709(12) 0.2742(7) 0.0492(6) 0.141(5) Uani 1 1 d D . . . .
H91A H 0.599746 0.250920 0.032934 0.169 Uiso 1 1 calc R U . . .
H91B H 0.563933 0.262550 0.076257 0.169 Uiso 1 1 calc R U . . .
C92 C 0.4278(16) 0.2510(8) 0.0314(9) 0.206(10) Uani 1 1 d D . . . .
H92A H 0.415313 0.242520 0.058965 0.247 Uiso 1 1 calc R U . . .
H92B H 0.459799 0.225691 0.019008 0.247 Uiso 1 1 calc R U . . .
C93 C 0.3369(18) 0.2617(9) 0.0083(7) 0.198(6) Uani 1 1 d D . . . .
H93A H 0.352042 0.274505 -0.017507 0.237 Uiso 1 1 calc R U . . .
H93B H 0.302358 0.233360 0.002855 0.237 Uiso 1 1 calc R U . . .
C94 C 1.2316(10) 0.3325(4) 0.6217(4) 0.151(6) Uani 1 1 d DG . . . .
C99 C 1.3242(9) 0.3411(4) 0.6128(4) 0.148(6) Uani 1 1 d DG . . . .
H99 H 1.374420 0.336614 0.632357 0.178 Uiso 1 1 calc R U . . .
C98 C 1.3433(9) 0.3564(4) 0.5753(5) 0.156(7) Uani 1 1 d G . . . .
H98 H 1.406636 0.362368 0.569201 0.187 Uiso 1 1 calc R U . . .
C97 C 1.2699(13) 0.3631(4) 0.5466(4) 0.152(6) Uani 1 1 d G . . . .
H97 H 1.282939 0.373530 0.521001 0.182 Uiso 1 1 calc R U . . .
C96 C 1.1772(10) 0.3544(5) 0.5555(4) 0.174(7) Uani 1 1 d G U . . .
H96 H 1.127025 0.358937 0.535956 0.209 Uiso 1 1 calc R U . . .
C95 C 1.1581(8) 0.3391(5) 0.5930(5) 0.156(6) Uani 1 1 d DG . . . .
H95 H 1.094807 0.333183 0.599112 0.187 Uiso 1 1 calc R U . . .
C100 C 1.2128(15) 0.3143(8) 0.6602(5) 0.194(10) Uani 1 1 d D . . . .
H10D H 1.200703 0.282149 0.657788 0.291 Uiso 1 1 calc R U . . .
H10E H 1.157384 0.329123 0.670153 0.291 Uiso 1 1 calc R U . . .
H10F H 1.267717 0.319341 0.678821 0.291 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
U1 U2 3.3356(5) . ?
U1 K1 3.561(2) . ?
U1 O1 2.186(14) . ?
U1 O2 2.11(2) . ?
U1 O3 2.288(7) . ?
U1 O7 2.266(6) . ?
U1 O11 2.266(7) . ?
U1 N1 2.175(18) . ?
U1 N2 2.146(15) . ?
U1 N3 2.14(3) . ?
U1 N4 2.25(2) . ?
U2 K2 3.532(3) . ?
U2 O1 2.168(14) . ?
U2 O2 2.18(2) . ?
U2 O15 2.258(9) . ?
U2 O19 2.225(8) . ?
U2 O23 2.248(8) . ?
U2 N1 2.103(18) . ?
U2 N2 2.181(16) . ?
U2 N3 2.26(3) . ?
U2 N4 2.00(3) . ?
K1 Si1 3.423(4) . ?
K1 Si2 3.432(3) . ?
K1 Si3 3.417(4) . ?
K1 O3 2.829(8) . ?
K1 O6 2.686(8) . ?
K1 O7 2.839(7) . ?
K1 O9 2.708(6) . ?
K1 O11 2.836(8) . ?
K1 O14 2.660(8) . ?
K2 Si4 3.465(6) . ?
K2 Si5 3.486(5) . ?
K2 Si6 3.452(5) . ?
K2 O15 2.812(10) . ?
K2 O18 2.773(10) . ?
K2 O19 2.883(9) . ?
K2 O21 2.762(9) . ?
K2 O23 2.862(9) . ?
K2 O26 2.759(10) . ?
Si1 O3 1.561(7) . ?
Si1 O4 1.635(7) . ?
Si1 O5 1.615(9) . ?
Si1 O6 1.654(8) . ?
Si2 O7 1.588(6) . ?
Si2 O8 1.611(7) . ?
Si2 O9 1.642(8) . ?
Si2 O10 1.627(8) . ?
Si3 O11 1.593(8) . ?
Si3 O12 1.621(7) . ?
Si3 O13 1.620(8) . ?
Si3 O14 1.650(8) . ?
Si4 O15 1.578(9) . ?
Si4 O16 1.637(10) . ?
Si4 O17 1.629(10) . ?
Si4 O18 1.660(10) . ?
Si5 O19 1.577(8) . ?
Si5 O20 1.621(9) . ?
Si5 O21 1.662(9) . ?
Si5 O22 1.600(11) . ?
Si6 O23 1.588(9) . ?
Si6 O24 1.599(10) . ?
Si6 O25 1.603(12) . ?
Si6 O26 1.678(10) . ?
O4 C1 1.451(15) . ?
O5 C5 1.426(15) . ?
O6 C12 1.431(14) . ?
O8 C16 1.464(13) . ?
O9 C20 1.414(13) . ?
O10 C24 1.425(14) . ?
O12 C28 1.446(13) . ?
O13 C32 1.452(13) . ?
O14 C36 1.452(13) . ?
O16 C40 1.418(19) . ?
O17 C44 1.441(15) . ?
O18 C48 1.407(16) . ?
O20 C52 1.418(16) . ?
O21 C56 1.412(15) . ?
O22 C60 1.427(19) . ?
O24 C64 1.486(19) . ?
O25 C68 1.41(2) . ?
O26 C72 1.401(17) . ?
N1 N2 1.52(2) . ?
N3 N4 1.53(2) . ?
C1 C2 1.507(17) . ?
C1 C3 1.507(15) . ?
C1 C4 1.495(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.562(16) . ?
C5 C7 1.496(16) . ?
C5 C8 1.536(16) . ?
C5 C9 1.529(16) . ?
C5 C10 1.570(16) . ?
C5 C11 1.501(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.490(19) . ?
C12 C14 1.482(19) . ?
C12 C15 1.530(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.526(16) . ?
C16 C18 1.515(14) . ?
C16 C19 1.501(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.490(19) . ?
C20 C22 1.445(17) . ?
C20 C23 1.488(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.519(17) . ?
C24 C26 1.500(15) . ?
C24 C27 1.538(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.521(16) . ?
C28 C30 1.481(17) . ?
C28 C31 1.502(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.492(17) . ?
C32 C34 1.511(17) . ?
C32 C35 1.550(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.473(18) . ?
C36 C38 1.521(17) . ?
C36 C39 1.473(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.52(2) . ?
C40 C42 1.47(2) . ?
C40 C43 1.51(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.52(2) . ?
C44 C46 1.53(2) . ?
C44 C47 1.51(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.54(2) . ?
C48 C50 1.47(2) . ?
C48 C51 1.46(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.45(2) . ?
C52 C54 1.43(2) . ?
C52 C55 1.47(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.54(2) . ?
C56 C58 1.53(2) . ?
C56 C59 1.484(18) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.46(2) . ?
C60 C62 1.53(2) . ?
C60 C63 1.54(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.51(2) . ?
C64 C66 1.50(2) . ?
C64 C67 1.547(19) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.458(17) . ?
C68 C70 1.450(17) . ?
C68 C71 1.497(17) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.54(2) . ?
C72 C74 1.56(2) . ?
C72 C75 1.496(19) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
K3 O27 2.843(18) . ?
K3 O28 2.770(17) . ?
K3 O29 2.932(17) . ?
K3 O30 2.867(16) . ?
K3 O31 2.872(15) . ?
K3 O32 2.795(15) . ?
K3 N5 3.10(2) . ?
K3 N6 2.97(2) . ?
K3 C79 3.50(3) . ?
O27 C77 1.409(15) . ?
O27 C78 1.395(14) . ?
O28 C79 1.384(14) . ?
O28 C80 1.402(14) . ?
O29 C83 1.413(15) . ?
O29 C84 1.438(14) . ?
O30 C85 1.431(14) . ?
O30 C86 1.438(14) . ?
O31 C89 1.390(14) . ?
O31 C90 1.387(13) . ?
O32 C91 1.395(14) . ?
O32 C92 1.399(14) . ?
N5 C76 1.441(16) . ?
N5 C82 1.475(16) . ?
N5 C88 1.441(16) . ?
N6 C81 1.458(15) . ?
N6 C87 1.472(16) . ?
N6 C93 1.428(16) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.497(17) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.489(16) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.520(16) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.524(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.531(16) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.526(16) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.516(16) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.501(15) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.498(16) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C99 1.3900 . ?
C94 C95 1.3900 . ?
C94 C100 1.452(11) . ?
C99 H99 0.9500 . ?
C99 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C95 1.3900 . ?
C95 H95 0.9500 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?

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
U2 U1 K1 179.09(3) . . ?
O1 U1 U2 39.8(4) . . ?
O1 U1 K1 140.4(4) . . ?
O1 U1 O3 92.5(4) . . ?
O1 U1 O7 115.5(5) . . ?
O1 U1 O11 155.9(5) . . ?
O2 U1 U2 39.8(6) . . ?
O2 U1 K1 141.0(6) . . ?
O2 U1 O3 111.5(8) . . ?
O2 U1 O7 161.8(7) . . ?
O2 U1 O11 95.2(7) . . ?
O2 U1 N3 74.4(11) . . ?
O2 U1 N4 74.1(9) . . ?
O3 U1 U2 128.08(18) . . ?
O3 U1 K1 52.53(18) . . ?
O7 U1 U2 126.30(17) . . ?
O7 U1 K1 52.81(17) . . ?
O7 U1 O3 86.5(2) . . ?
O11 U1 U2 127.57(19) . . ?
O11 U1 K1 52.73(19) . . ?
O11 U1 O3 86.2(3) . . ?
O11 U1 O7 88.5(2) . . ?
N1 U1 U2 38.0(5) . . ?
N1 U1 K1 142.4(5) . . ?
N1 U1 O1 73.7(6) . . ?
N1 U1 O3 133.1(6) . . ?
N1 U1 O7 140.1(6) . . ?
N1 U1 O11 89.7(5) . . ?
N2 U1 U2 40.0(4) . . ?
N2 U1 K1 139.4(4) . . ?
N2 U1 O1 75.8(6) . . ?
N2 U1 O3 168.0(5) . . ?
N2 U1 O7 100.9(5) . . ?
N2 U1 O11 103.3(5) . . ?
N2 U1 N1 41.2(6) . . ?
N3 U1 U2 42.0(9) . . ?
N3 U1 K1 137.8(9) . . ?
N3 U1 O3 100.0(8) . . ?
N3 U1 O7 100.5(8) . . ?
N3 U1 O11 169.3(9) . . ?
N3 U1 N4 40.6(7) . . ?
N4 U1 U2 35.8(7) . . ?
N4 U1 K1 143.3(7) . . ?
N4 U1 O3 139.1(7) . . ?
N4 U1 O7 90.6(7) . . ?
N4 U1 O11 134.6(7) . . ?
U1 U2 K2 176.17(5) . . ?
O1 U2 U1 40.2(4) . . ?
O1 U2 K2 140.2(4) . . ?
O1 U2 O15 166.3(4) . . ?
O1 U2 O19 103.0(5) . . ?
O1 U2 O23 99.0(5) . . ?
O1 U2 N2 75.4(6) . . ?
O2 U2 U1 38.3(6) . . ?
O2 U2 K2 137.9(6) . . ?
O2 U2 O15 112.4(8) . . ?
O2 U2 O19 90.2(7) . . ?
O2 U2 O23 160.4(8) . . ?
O2 U2 N3 70.8(11) . . ?
O15 U2 U1 127.4(2) . . ?
O15 U2 K2 52.7(2) . . ?
O19 U2 U1 122.1(2) . . ?
O19 U2 K2 54.6(2) . . ?
O19 U2 O15 89.2(3) . . ?
O19 U2 O23 89.4(3) . . ?
O19 U2 N3 118.1(7) . . ?
O23 U2 U1 129.3(2) . . ?
O23 U2 K2 54.0(2) . . ?
O23 U2 O15 87.1(3) . . ?
O23 U2 N3 92.2(9) . . ?
N1 U2 U1 39.5(5) . . ?
N1 U2 K2 137.8(5) . . ?
N1 U2 O1 75.5(7) . . ?
N1 U2 O15 95.5(6) . . ?
N1 U2 O19 105.5(6) . . ?
N1 U2 O23 164.9(6) . . ?
N1 U2 N2 41.5(6) . . ?
N2 U2 U1 39.2(4) . . ?
N2 U2 K2 142.3(4) . . ?
N2 U2 O15 90.9(5) . . ?
N2 U2 O19 146.8(5) . . ?
N2 U2 O23 123.7(5) . . ?
N3 U2 U1 39.4(8) . . ?
N3 U2 K2 142.7(8) . . ?
N3 U2 O15 152.6(7) . . ?
N4 U2 U1 41.2(7) . . ?
N4 U2 K2 142.5(7) . . ?
N4 U2 O2 77.9(10) . . ?
N4 U2 O15 111.3(7) . . ?
N4 U2 O19 159.0(7) . . ?
N4 U2 O23 96.0(8) . . ?
N4 U2 N3 41.5(7) . . ?
Si1 K1 U1 66.68(7) . . ?
Si1 K1 Si2 106.27(9) . . ?
Si2 K1 U1 66.54(6) . . ?
Si3 K1 U1 67.03(7) . . ?
Si3 K1 Si1 105.38(9) . . ?
Si3 K1 Si2 104.67(9) . . ?
O3 K1 U1 39.94(14) . . ?
O3 K1 Si1 26.81(15) . . ?
O3 K1 Si2 91.28(15) . . ?
O3 K1 Si3 88.38(18) . . ?
O3 K1 O7 66.83(19) . . ?
O3 K1 O11 66.6(2) . . ?
O6 K1 U1 94.92(18) . . ?
O6 K1 Si1 28.26(17) . . ?
O6 K1 Si2 119.45(19) . . ?
O6 K1 Si3 120.41(18) . . ?
O6 K1 O3 55.1(2) . . ?
O6 K1 O7 109.7(2) . . ?
O6 K1 O9 125.3(2) . . ?
O6 K1 O11 113.8(2) . . ?
O7 K1 U1 39.49(13) . . ?
O7 K1 Si1 87.47(16) . . ?
O7 K1 Si2 27.30(14) . . ?
O7 K1 Si3 91.35(17) . . ?
O9 K1 U1 93.92(16) . . ?
O9 K1 Si1 125.51(18) . . ?
O9 K1 Si2 27.98(16) . . ?
O9 K1 Si3 112.74(18) . . ?
O9 K1 O3 117.5(2) . . ?
O9 K1 O7 55.2(2) . . ?
O9 K1 O11 106.8(2) . . ?
O11 K1 U1 39.49(15) . . ?
O11 K1 Si1 89.73(16) . . ?
O11 K1 Si2 87.93(15) . . ?
O11 K1 Si3 27.56(15) . . ?
O11 K1 O7 67.8(2) . . ?
O14 K1 U1 95.17(18) . . ?
O14 K1 Si1 118.67(17) . . ?
O14 K1 Si2 119.19(18) . . ?
O14 K1 Si3 28.15(17) . . ?
O14 K1 O3 110.8(2) . . ?
O14 K1 O6 119.5(2) . . ?
O14 K1 O7 115.3(2) . . ?
O14 K1 O9 113.2(2) . . ?
O14 K1 O11 55.7(2) . . ?
Si4 K2 U2 66.27(9) . . ?
Si4 K2 Si5 105.47(12) . . ?
Si5 K2 U2 65.48(8) . . ?
Si6 K2 U2 66.38(9) . . ?
Si6 K2 Si4 105.26(13) . . ?
Si6 K2 Si5 103.16(13) . . ?
O15 K2 U2 39.70(18) . . ?
O15 K2 Si4 26.62(18) . . ?
O15 K2 Si5 88.02(19) . . ?
O15 K2 Si6 90.3(2) . . ?
O15 K2 O19 67.1(2) . . ?
O15 K2 O23 66.4(3) . . ?
O18 K2 U2 94.4(2) . . ?
O18 K2 Si4 28.18(19) . . ?
O18 K2 Si5 121.6(2) . . ?
O18 K2 Si6 118.2(2) . . ?
O18 K2 O15 54.8(3) . . ?
O18 K2 O19 114.8(3) . . ?
O18 K2 O23 109.0(3) . . ?
O19 K2 U2 38.96(16) . . ?
O19 K2 Si4 90.3(2) . . ?
O19 K2 Si5 26.57(16) . . ?
O19 K2 Si6 86.7(2) . . ?
O21 K2 U2 93.34(19) . . ?
O21 K2 Si4 118.8(2) . . ?
O21 K2 Si5 27.89(18) . . ?
O21 K2 Si6 118.2(2) . . ?
O21 K2 O15 110.2(3) . . ?
O21 K2 O18 121.2(3) . . ?
O21 K2 O19 54.5(2) . . ?
O21 K2 O23 113.2(3) . . ?
O23 K2 U2 39.43(17) . . ?
O23 K2 Si4 87.0(2) . . ?
O23 K2 Si5 89.28(19) . . ?
O23 K2 Si6 27.12(18) . . ?
O23 K2 O19 66.4(2) . . ?
O26 K2 U2 94.1(2) . . ?
O26 K2 Si4 126.0(2) . . ?
O26 K2 Si5 110.7(2) . . ?
O26 K2 Si6 28.7(2) . . ?
O26 K2 O15 117.6(3) . . ?
O26 K2 O18 125.6(3) . . ?
O26 K2 O19 104.9(3) . . ?
O26 K2 O21 111.7(3) . . ?
O26 K2 O23 55.6(3) . . ?
O3 Si1 K1 54.8(3) . . ?
O3 Si1 O4 115.4(4) . . ?
O3 Si1 O5 115.9(4) . . ?
O3 Si1 O6 105.1(4) . . ?
O4 Si1 K1 129.4(3) . . ?
O4 Si1 O6 109.7(4) . . ?
O5 Si1 K1 123.5(3) . . ?
O5 Si1 O4 105.6(4) . . ?
O5 Si1 O6 104.5(5) . . ?
O6 Si1 K1 50.3(3) . . ?
O7 Si2 K1 55.1(3) . . ?
O7 Si2 O8 115.9(4) . . ?
O7 Si2 O9 105.6(4) . . ?
O7 Si2 O10 114.6(4) . . ?
O8 Si2 K1 128.6(3) . . ?
O8 Si2 O9 105.0(4) . . ?
O8 Si2 O10 105.1(4) . . ?
O9 Si2 K1 50.7(2) . . ?
O10 Si2 K1 125.0(3) . . ?
O10 Si2 O9 110.3(4) . . ?
O11 Si3 K1 55.5(3) . . ?
O11 Si3 O12 116.1(4) . . ?
O11 Si3 O13 114.3(4) . . ?
O11 Si3 O14 105.0(4) . . ?
O12 Si3 K1 124.2(3) . . ?
O12 Si3 O14 104.7(4) . . ?
O13 Si3 K1 128.8(3) . . ?
O13 Si3 O12 105.6(4) . . ?
O13 Si3 O14 110.6(4) . . ?
O14 Si3 K1 49.5(3) . . ?
O15 Si4 K2 53.0(3) . . ?
O15 Si4 O16 114.4(6) . . ?
O15 Si4 O17 115.0(5) . . ?
O15 Si4 O18 105.0(5) . . ?
O16 Si4 K2 124.5(4) . . ?
O16 Si4 O18 105.9(5) . . ?
O17 Si4 K2 130.0(4) . . ?
O17 Si4 O16 105.0(6) . . ?
O17 Si4 O18 111.3(5) . . ?
O18 Si4 K2 52.1(4) . . ?
O19 Si5 K2 54.9(3) . . ?
O19 Si5 O20 116.3(5) . . ?
O19 Si5 O21 105.9(5) . . ?
O19 Si5 O22 115.3(6) . . ?
O20 Si5 K2 123.3(4) . . ?
O20 Si5 O21 103.2(5) . . ?
O21 Si5 K2 51.0(3) . . ?
O22 Si5 K2 129.5(4) . . ?
O22 Si5 O20 105.7(5) . . ?
O22 Si5 O21 109.8(5) . . ?
O23 Si6 K2 55.3(3) . . ?
O23 Si6 O24 115.7(6) . . ?
O23 Si6 O25 116.0(6) . . ?
O23 Si6 O26 106.7(5) . . ?
O24 Si6 K2 122.2(5) . . ?
O24 Si6 O25 105.3(6) . . ?
O24 Si6 O26 108.5(5) . . ?
O25 Si6 K2 130.8(5) . . ?
O25 Si6 O26 103.8(7) . . ?
O26 Si6 K2 52.1(4) . . ?
U2 O1 U1 100.0(6) . . ?
U1 O2 U2 101.8(10) . . ?
U1 O3 K1 87.5(2) . . ?
Si1 O3 U1 172.3(5) . . ?
Si1 O3 K1 98.3(3) . . ?
C1 O4 Si1 130.6(8) . . ?
C5 O5 Si1 132.1(8) . . ?
Si1 O6 K1 101.5(3) . . ?
C12 O6 K1 126.8(7) . . ?
C12 O6 Si1 131.0(8) . . ?
U1 O7 K1 87.70(19) . . ?
Si2 O7 U1 169.1(5) . . ?
Si2 O7 K1 97.6(3) . . ?
C16 O8 Si2 131.6(8) . . ?
Si2 O9 K1 101.3(3) . . ?
C20 O9 K1 126.1(6) . . ?
C20 O9 Si2 132.5(7) . . ?
C24 O10 Si2 130.3(7) . . ?
U1 O11 K1 87.8(2) . . ?
Si3 O11 U1 174.6(4) . . ?
Si3 O11 K1 97.0(3) . . ?
C28 O12 Si3 133.7(7) . . ?
C32 O13 Si3 129.9(8) . . ?
Si3 O14 K1 102.3(4) . . ?
C36 O14 K1 124.9(7) . . ?
C36 O14 Si3 132.0(8) . . ?
U2 O15 K2 87.6(3) . . ?
Si4 O15 U2 170.9(6) . . ?
Si4 O15 K2 100.4(4) . . ?
C40 O16 Si4 130.1(10) . . ?
C44 O17 Si4 129.6(9) . . ?
Si4 O18 K2 99.7(4) . . ?
C48 O18 K2 127.8(10) . . ?
C48 O18 Si4 131.7(11) . . ?
U2 O19 K2 86.5(3) . . ?
Si5 O19 U2 173.4(5) . . ?
Si5 O19 K2 98.6(4) . . ?
C52 O20 Si5 132.4(11) . . ?
Si5 O21 K2 101.1(4) . . ?
C56 O21 K2 123.4(8) . . ?
C56 O21 Si5 133.0(8) . . ?
C60 O22 Si5 130.1(10) . . ?
U2 O23 K2 86.6(3) . . ?
Si6 O23 U2 170.9(6) . . ?
Si6 O23 K2 97.6(4) . . ?
C64 O24 Si6 131.7(9) . . ?
C68 O25 Si6 127.3(12) . . ?
Si6 O26 K2 99.3(4) . . ?
C72 O26 K2 128.5(10) . . ?
C72 O26 Si6 132.2(11) . . ?
U2 N1 U1 102.5(8) . . ?
N2 N1 U1 68.4(9) . . ?
N2 N1 U2 72.0(10) . . ?
U1 N2 U2 100.8(6) . . ?
N1 N2 U1 70.4(9) . . ?
N1 N2 U2 66.5(9) . . ?
U1 N3 U2 98.6(13) . . ?
N4 N3 U1 73.7(16) . . ?
N4 N3 U2 60.4(15) . . ?
U2 N4 U1 102.9(10) . . ?
N3 N4 U1 65.7(15) . . ?
N3 N4 U2 78.1(16) . . ?
O4 C1 C2 111.2(10) . . ?
O4 C1 C3 105.0(11) . . ?
O4 C1 C4 106.9(10) . . ?
C3 C1 C2 110.7(11) . . ?
C4 C1 C2 110.3(12) . . ?
C4 C1 C3 112.7(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C5 C6 105.3(13) . . ?
O5 C5 C7 119.7(17) . . ?
O5 C5 C8 106.7(16) . . ?
O5 C5 C9 112.3(14) . . ?
O5 C5 C10 95.3(14) . . ?
O5 C5 C11 111.4(15) . . ?
C7 C5 C6 108.4(13) . . ?
C7 C5 C8 110.0(13) . . ?
C8 C5 C6 105.9(12) . . ?
C9 C5 C10 108.7(11) . . ?
C11 C5 C9 115.4(13) . . ?
C11 C5 C10 111.8(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 C13 107.0(12) . . ?
O6 C12 C14 109.9(11) . . ?
O6 C12 C15 110.5(11) . . ?
C13 C12 C15 107.3(12) . . ?
C14 C12 C13 109.9(14) . . ?
C14 C12 C15 112.1(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 C17 105.0(10) . . ?
O8 C16 C18 105.2(10) . . ?
O8 C16 C19 110.0(9) . . ?
C18 C16 C17 112.9(10) . . ?
C19 C16 C17 111.4(11) . . ?
C19 C16 C18 111.9(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O9 C20 C21 108.8(11) . . ?
O9 C20 C22 113.7(12) . . ?
O9 C20 C23 107.2(9) . . ?
C22 C20 C21 106.4(12) . . ?
C22 C20 C23 112.4(13) . . ?
C23 C20 C21 108.1(13) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C24 C25 106.0(10) . . ?
O10 C24 C26 112.5(11) . . ?
O10 C24 C27 106.1(11) . . ?
C25 C24 C27 112.3(12) . . ?
C26 C24 C25 110.5(12) . . ?
C26 C24 C27 109.4(11) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O12 C28 C29 105.3(11) . . ?
O12 C28 C30 110.7(9) . . ?
O12 C28 C31 106.5(11) . . ?
C30 C28 C29 110.8(13) . . ?
C30 C28 C31 112.0(13) . . ?
C31 C28 C29 111.3(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O13 C32 C33 105.7(10) . . ?
O13 C32 C34 108.1(10) . . ?
O13 C32 C35 111.1(10) . . ?
C33 C32 C34 111.1(12) . . ?
C33 C32 C35 109.6(11) . . ?
C34 C32 C35 111.1(11) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 C37 106.9(10) . . ?
O14 C36 C38 106.3(11) . . ?
O14 C36 C39 111.4(12) . . ?
C37 C36 C38 109.8(14) . . ?
C37 C36 C39 112.2(13) . . ?
C39 C36 C38 110.1(12) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O16 C40 C41 112.0(15) . . ?
O16 C40 C42 108.6(17) . . ?
O16 C40 C43 104.7(15) . . ?
C42 C40 C41 108.1(19) . . ?
C42 C40 C43 108.8(17) . . ?
C43 C40 C41 114.4(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O17 C44 C45 104.6(12) . . ?
O17 C44 C46 106.3(12) . . ?
O17 C44 C47 110.5(13) . . ?
C45 C44 C46 108.0(14) . . ?
C47 C44 C45 112.9(15) . . ?
C47 C44 C46 114.0(14) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O18 C48 C49 113.1(14) . . ?
O18 C48 C50 107.6(15) . . ?
O18 C48 C51 111.3(14) . . ?
C50 C48 C49 110.7(16) . . ?
C51 C48 C49 105.7(16) . . ?
C51 C48 C50 108.4(16) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O20 C52 C53 110.5(13) . . ?
O20 C52 C54 108.4(16) . . ?
O20 C52 C55 112.4(15) . . ?
C53 C52 C55 103.4(18) . . ?
C54 C52 C53 110.9(18) . . ?
C54 C52 C55 111.1(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O21 C56 C57 109.8(13) . . ?
O21 C56 C58 110.0(14) . . ?
O21 C56 C59 106.1(11) . . ?
C58 C56 C57 110.5(13) . . ?
C59 C56 C57 110.8(15) . . ?
C59 C56 C58 109.6(14) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O22 C60 C61 108.9(15) . . ?
O22 C60 C62 106.7(15) . . ?
O22 C60 C63 112.4(15) . . ?
C61 C60 C62 107.9(16) . . ?
C61 C60 C63 111.4(17) . . ?
C62 C60 C63 109.4(16) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O24 C64 C65 105.4(14) . . ?
O24 C64 C66 112.8(13) . . ?
O24 C64 C67 104.9(14) . . ?
C65 C64 C67 112.8(14) . . ?
C66 C64 C65 108.3(16) . . ?
C66 C64 C67 112.4(16) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O25 C68 C69 117.1(19) . . ?
O25 C68 C70 102.6(18) . . ?
O25 C68 C71 103.4(17) . . ?
C69 C68 C71 108.8(14) . . ?
C70 C68 C69 113.9(15) . . ?
C70 C68 C71 110.3(14) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O26 C72 C73 107.4(13) . . ?
O26 C72 C74 104.8(14) . . ?
O26 C72 C75 112.8(14) . . ?
C73 C72 C74 108.1(15) . . ?
C75 C72 C73 114.3(17) . . ?
C75 C72 C74 108.9(14) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O27 K3 O29 89.9(6) . . ?
O27 K3 O30 120.5(6) . . ?
O27 K3 O31 97.3(5) . . ?
O27 K3 N5 57.8(6) . . ?
O27 K3 N6 126.2(6) . . ?
O27 K3 C79 42.1(6) . . ?
O28 K3 O27 63.2(6) . . ?
O28 K3 O29 130.7(6) . . ?
O28 K3 O30 97.5(5) . . ?
O28 K3 O31 125.3(5) . . ?
O28 K3 O32 106.1(5) . . ?
O28 K3 N5 120.2(6) . . ?
O28 K3 N6 63.5(6) . . ?
O28 K3 C79 21.8(4) . . ?
O29 K3 N5 59.5(6) . . ?
O29 K3 N6 120.4(6) . . ?
O29 K3 C79 115.4(6) . . ?
O30 K3 O29 60.0(6) . . ?
O30 K3 O31 133.3(5) . . ?
O30 K3 N5 119.5(6) . . ?
O30 K3 N6 60.8(5) . . ?
O30 K3 C79 103.4(6) . . ?
O31 K3 O29 96.8(5) . . ?
O31 K3 N5 57.3(5) . . ?
O31 K3 N6 119.0(5) . . ?
O31 K3 C79 123.3(5) . . ?
O32 K3 O27 142.5(6) . . ?
O32 K3 O29 118.5(6) . . ?
O32 K3 O30 95.8(5) . . ?
O32 K3 O31 58.0(5) . . ?
O32 K3 N5 114.1(6) . . ?
O32 K3 N6 61.8(6) . . ?
O32 K3 C79 125.3(6) . . ?
N5 K3 C79 99.9(6) . . ?
N6 K3 N5 175.6(6) . . ?
N6 K3 C79 84.1(6) . . ?
C77 O27 K3 112.3(17) . . ?
C78 O27 K3 111.1(16) . . ?
C78 O27 C77 109(2) . . ?
C79 O28 K3 110.3(16) . . ?
C79 O28 C80 123(2) . . ?
C80 O28 K3 113.6(16) . . ?
C83 O29 K3 114.1(17) . . ?
C83 O29 C84 115(2) . . ?
C84 O29 K3 105.2(17) . . ?
C85 O30 K3 110.1(15) . . ?
C85 O30 C86 118(2) . . ?
C86 O30 K3 110.7(15) . . ?
C89 O31 K3 115.3(16) . . ?
C90 O31 K3 110.1(13) . . ?
C90 O31 C89 111.2(18) . . ?
C91 O32 K3 118.4(13) . . ?
C91 O32 C92 103.3(18) . . ?
C92 O32 K3 111.6(15) . . ?
C76 N5 K3 107.4(19) . . ?
C76 N5 C82 107.5(17) . . ?
C82 N5 K3 109.0(17) . . ?
C88 N5 K3 105.7(17) . . ?
C88 N5 C76 108.6(17) . . ?
C88 N5 C82 118(3) . . ?
C81 N6 K3 107.4(15) . . ?
C81 N6 C87 112(2) . . ?
C87 N6 K3 105.7(15) . . ?
C93 N6 K3 106.6(16) . . ?
C93 N6 C81 114.0(17) . . ?
C93 N6 C87 110.3(16) . . ?
N5 C76 H76A 110.3 . . ?
N5 C76 H76B 110.3 . . ?
N5 C76 C77 107(2) . . ?
H76A C76 H76B 108.5 . . ?
C77 C76 H76A 110.3 . . ?
C77 C76 H76B 110.3 . . ?
O27 C77 C76 104(3) . . ?
O27 C77 H77A 110.9 . . ?
O27 C77 H77B 110.9 . . ?
C76 C77 H77A 110.9 . . ?
C76 C77 H77B 110.9 . . ?
H77A C77 H77B 109.0 . . ?
O27 C78 H78A 109.7 . . ?
O27 C78 H78B 109.7 . . ?
O27 C78 C79 110(2) . . ?
H78A C78 H78B 108.2 . . ?
C79 C78 H78A 109.7 . . ?
C79 C78 H78B 109.7 . . ?
K3 C79 H79A 153.4 . . ?
K3 C79 H79B 92.9 . . ?
O28 C79 K3 48.0(12) . . ?
O28 C79 C78 118(2) . . ?
O28 C79 H79A 107.8 . . ?
O28 C79 H79B 107.8 . . ?
C78 C79 K3 81.3(15) . . ?
C78 C79 H79A 107.8 . . ?
C78 C79 H79B 107.8 . . ?
H79A C79 H79B 107.2 . . ?
O28 C80 H80A 108.6 . . ?
O28 C80 H80B 108.6 . . ?
O28 C80 C81 115(2) . . ?
H80A C80 H80B 107.6 . . ?
C81 C80 H80A 108.6 . . ?
C81 C80 H80B 108.6 . . ?
N6 C81 C80 114(2) . . ?
N6 C81 H81A 108.8 . . ?
N6 C81 H81B 108.8 . . ?
C80 C81 H81A 108.8 . . ?
C80 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
N5 C82 H82A 109.7 . . ?
N5 C82 H82B 109.7 . . ?
N5 C82 C83 110(2) . . ?
H82A C82 H82B 108.2 . . ?
C83 C82 H82A 109.7 . . ?
C83 C82 H82B 109.7 . . ?
O29 C83 C82 112(2) . . ?
O29 C83 H83A 109.3 . . ?
O29 C83 H83B 109.3 . . ?
C82 C83 H83A 109.3 . . ?
C82 C83 H83B 109.3 . . ?
H83A C83 H83B 107.9 . . ?
O29 C84 H84A 112.0 . . ?
O29 C84 H84B 112.0 . . ?
O29 C84 C85 99(2) . . ?
H84A C84 H84B 109.6 . . ?
C85 C84 H84A 112.0 . . ?
C85 C84 H84B 112.0 . . ?
O30 C85 C84 109(2) . . ?
O30 C85 H85A 109.9 . . ?
O30 C85 H85B 109.9 . . ?
C84 C85 H85A 109.9 . . ?
C84 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
O30 C86 H86A 111.8 . . ?
O30 C86 H86B 111.8 . . ?
O30 C86 C87 100(2) . . ?
H86A C86 H86B 109.5 . . ?
C87 C86 H86A 111.8 . . ?
C87 C86 H86B 111.8 . . ?
N6 C87 C86 114(2) . . ?
N6 C87 H87A 108.8 . . ?
N6 C87 H87B 108.8 . . ?
C86 C87 H87A 108.8 . . ?
C86 C87 H87B 108.8 . . ?
H87A C87 H87B 107.7 . . ?
N5 C88 H88A 110.8 . . ?
N5 C88 H88B 110.8 . . ?
N5 C88 C89 105(2) . . ?
H88A C88 H88B 108.9 . . ?
C89 C88 H88A 110.8 . . ?
C89 C88 H88B 110.8 . . ?
O31 C89 C88 104(2) . . ?
O31 C89 H89A 110.9 . . ?
O31 C89 H89B 110.9 . . ?
C88 C89 H89A 110.9 . . ?
C88 C89 H89B 110.9 . . ?
H89A C89 H89B 109.0 . . ?
O31 C90 H90A 109.5 . . ?
O31 C90 H90B 109.5 . . ?
O31 C90 C91 110.7(17) . . ?
H90A C90 H90B 108.1 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
O32 C91 C90 100.3(17) . . ?
O32 C91 H91A 111.7 . . ?
O32 C91 H91B 111.7 . . ?
C90 C91 H91A 111.7 . . ?
C90 C91 H91B 111.7 . . ?
H91A C91 H91B 109.5 . . ?
O32 C92 H92A 110.1 . . ?
O32 C92 H92B 110.1 . . ?
O32 C92 C93 108(2) . . ?
H92A C92 H92B 108.4 . . ?
C93 C92 H92A 110.1 . . ?
C93 C92 H92B 110.1 . . ?
N6 C93 C92 116(2) . . ?
N6 C93 H93A 108.3 . . ?
N6 C93 H93B 108.3 . . ?
C92 C93 H93A 108.3 . . ?
C92 C93 H93B 108.3 . . ?
H93A C93 H93B 107.4 . . ?
C99 C94 C95 120.0 . . ?
C99 C94 C100 119.5(10) . . ?
C95 C94 C100 120.4(10) . . ?
C94 C99 H99 120.0 . . ?
C94 C99 C98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C100 H10D 109.5 . . ?
C94 C100 H10E 109.5 . . ?
C94 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N1 N2 U2 111.9(6) . . . . ?
U1 N3 N4 U2 -110.3(10) . . . . ?
U2 N1 N2 U1 -111.9(6) . . . . ?
U2 N3 N4 U1 110.3(10) . . . . ?
K1 Si1 O4 C1 25.9(12) . . . . ?
K1 Si1 O5 C5 -134.6(8) . . . . ?
K1 Si1 O6 C12 -170.7(12) . . . . ?
K1 Si2 O7 U1 119(2) . . . . ?
K1 Si2 O8 C16 -137.9(8) . . . . ?
K1 Si2 O9 C20 -176.6(12) . . . . ?
K1 Si2 O10 C24 25.4(12) . . . . ?
K1 Si3 O12 C28 -139.6(10) . . . . ?
K1 Si3 O13 C32 28.9(12) . . . . ?
K1 Si3 O14 C36 -170.0(11) . . . . ?
K1 O6 C12 C13 34.7(14) . . . . ?
K1 O6 C12 C14 -84.6(14) . . . . ?
K1 O6 C12 C15 151.1(10) . . . . ?
K1 O9 C20 C21 -87.7(11) . . . . ?
K1 O9 C20 C22 153.9(10) . . . . ?
K1 O9 C20 C23 29.0(15) . . . . ?
K1 O14 C36 C37 31.1(14) . . . . ?
K1 O14 C36 C38 -86.1(12) . . . . ?
K1 O14 C36 C39 154.0(9) . . . . ?
K2 Si4 O16 C40 -130.7(14) . . . . ?
K2 Si4 O17 C44 24.7(14) . . . . ?
K2 Si4 O18 C48 -170.6(14) . . . . ?
K2 Si5 O20 C52 -140.8(12) . . . . ?
K2 Si5 O21 C56 -161.6(16) . . . . ?
K2 Si5 O22 C60 30.1(16) . . . . ?
K2 Si6 O24 C64 32.7(15) . . . . ?
K2 Si6 O25 C68 -142.4(12) . . . . ?
K2 Si6 O26 C72 179.4(15) . . . . ?
K2 O18 C48 C49 158.7(11) . . . . ?
K2 O18 C48 C50 36.1(19) . . . . ?
K2 O18 C48 C51 -82.5(18) . . . . ?
K2 O21 C56 C57 -82.6(13) . . . . ?
K2 O21 C56 C58 155.6(10) . . . . ?
K2 O21 C56 C59 37.1(18) . . . . ?
K2 O26 C72 C73 -96.1(16) . . . . ?
K2 O26 C72 C74 18.8(18) . . . . ?
K2 O26 C72 C75 137.2(12) . . . . ?
Si1 O4 C1 C2 -36.4(16) . . . . ?
Si1 O4 C1 C3 -156.1(9) . . . . ?
Si1 O4 C1 C4 84.0(13) . . . . ?
Si1 O5 C5 C6 74.5(14) . . . . ?
Si1 O5 C5 C7 -47.7(17) . . . . ?
Si1 O5 C5 C8 -173.3(12) . . . . ?
Si1 O5 C5 C9 11.9(16) . . . . ?
Si1 O5 C5 C10 -100.9(13) . . . . ?
Si1 O5 C5 C11 143.2(14) . . . . ?
Si1 O6 C12 C13 -156.8(9) . . . . ?
Si1 O6 C12 C14 83.9(14) . . . . ?
Si1 O6 C12 C15 -40.3(18) . . . . ?
Si2 O8 C16 C17 144.4(9) . . . . ?
Si2 O8 C16 C18 -96.3(11) . . . . ?
Si2 O8 C16 C19 24.4(14) . . . . ?
Si2 O9 C20 C21 88.1(14) . . . . ?
Si2 O9 C20 C22 -30.2(17) . . . . ?
Si2 O9 C20 C23 -155.1(10) . . . . ?
Si2 O10 C24 C25 -153.1(9) . . . . ?
Si2 O10 C24 C26 -32.2(17) . . . . ?
Si2 O10 C24 C27 87.3(12) . . . . ?
Si3 O12 C28 C29 141.1(10) . . . . ?
Si3 O12 C28 C30 21.3(18) . . . . ?
Si3 O12 C28 C31 -100.7(13) . . . . ?
Si3 O13 C32 C33 -155.4(9) . . . . ?
Si3 O13 C32 C34 85.6(13) . . . . ?
Si3 O13 C32 C35 -36.6(15) . . . . ?
Si3 O14 C36 C37 -160.8(10) . . . . ?
Si3 O14 C36 C38 81.9(14) . . . . ?
Si3 O14 C36 C39 -37.9(15) . . . . ?
Si4 O16 C40 C41 39(2) . . . . ?
Si4 O16 C40 C42 -80(2) . . . . ?
Si4 O16 C40 C43 163.9(13) . . . . ?
Si4 O17 C44 C45 -159.2(11) . . . . ?
Si4 O17 C44 C46 86.7(16) . . . . ?
Si4 O17 C44 C47 -37.4(19) . . . . ?
Si4 O18 C48 C49 -33(2) . . . . ?
Si4 O18 C48 C50 -155.7(12) . . . . ?
Si4 O18 C48 C51 85.7(18) . . . . ?
Si5 O20 C52 C53 43(2) . . . . ?
Si5 O20 C52 C54 165.1(13) . . . . ?
Si5 O20 C52 C55 -72(2) . . . . ?
Si5 O21 C56 C57 75.6(18) . . . . ?
Si5 O21 C56 C58 -46(2) . . . . ?
Si5 O21 C56 C59 -164.7(11) . . . . ?
Si5 O22 C60 C61 85.5(17) . . . . ?
Si5 O22 C60 C62 -158.3(11) . . . . ?
Si5 O22 C60 C63 -38(2) . . . . ?
Si6 O24 C64 C65 80.6(16) . . . . ?
Si6 O24 C64 C66 -37(2) . . . . ?
Si6 O24 C64 C67 -160.1(11) . . . . ?
Si6 O25 C68 C69 29(2) . . . . ?
Si6 O25 C68 C70 154.2(12) . . . . ?
Si6 O25 C68 C71 -91.0(15) . . . . ?
Si6 O26 C72 C73 84.7(17) . . . . ?
Si6 O26 C72 C74 -160.4(10) . . . . ?
Si6 O26 C72 C75 -42(2) . . . . ?
O3 Si1 O4 C1 -38.4(12) . . . . ?
O3 Si1 O5 C5 -71.1(10) . . . . ?
O3 Si1 O6 K1 -0.7(5) . . . . ?
O3 Si1 O6 C12 -171.4(10) . . . . ?
O4 Si1 O3 K1 121.7(4) . . . . ?
O4 Si1 O5 C5 58.1(10) . . . . ?
O4 Si1 O6 K1 -125.4(4) . . . . ?
O4 Si1 O6 C12 63.9(12) . . . . ?
O5 Si1 O3 K1 -114.1(4) . . . . ?
O5 Si1 O4 C1 -167.8(10) . . . . ?
O5 Si1 O6 K1 121.7(3) . . . . ?
O5 Si1 O6 C12 -49.0(11) . . . . ?
O6 Si1 O3 K1 0.7(4) . . . . ?
O6 Si1 O4 C1 80.1(11) . . . . ?
O6 Si1 O5 C5 173.8(9) . . . . ?
O7 Si2 O8 C16 -73.1(10) . . . . ?
O7 Si2 O9 K1 5.1(4) . . . . ?
O7 Si2 O9 C20 -171.5(10) . . . . ?
O7 Si2 O10 C24 -38.0(12) . . . . ?
O8 Si2 O7 U1 -2(3) . . . . ?
O8 Si2 O7 K1 -120.5(4) . . . . ?
O8 Si2 O9 K1 128.0(3) . . . . ?
O8 Si2 O9 C20 -48.6(11) . . . . ?
O8 Si2 O10 C24 -166.3(10) . . . . ?
O9 Si2 O7 U1 114(2) . . . . ?
O9 Si2 O7 K1 -4.8(4) . . . . ?
O9 Si2 O8 C16 170.8(8) . . . . ?
O9 Si2 O10 C24 81.0(11) . . . . ?
O10 Si2 O7 U1 -124(2) . . . . ?
O10 Si2 O7 K1 116.8(4) . . . . ?
O10 Si2 O8 C16 54.4(10) . . . . ?
O10 Si2 O9 K1 -119.2(3) . . . . ?
O10 Si2 O9 C20 64.2(11) . . . . ?
O11 Si3 O12 C28 -75.1(12) . . . . ?
O11 Si3 O13 C32 -35.3(11) . . . . ?
O11 Si3 O14 K1 -0.2(4) . . . . ?
O11 Si3 O14 C36 -170.2(10) . . . . ?
O12 Si3 O11 K1 -115.0(4) . . . . ?
O12 Si3 O13 C32 -164.3(10) . . . . ?
O12 Si3 O14 K1 122.6(4) . . . . ?
O12 Si3 O14 C36 -47.4(11) . . . . ?
O13 Si3 O11 K1 121.6(4) . . . . ?
O13 Si3 O12 C28 52.8(12) . . . . ?
O13 Si3 O14 K1 -124.0(4) . . . . ?
O13 Si3 O14 C36 66.0(10) . . . . ?
O14 Si3 O11 K1 0.2(4) . . . . ?
O14 Si3 O12 C28 169.7(11) . . . . ?
O14 Si3 O13 C32 82.9(10) . . . . ?
O15 Si4 O16 C40 -70.2(16) . . . . ?
O15 Si4 O17 C44 -36.9(14) . . . . ?
O15 Si4 O18 K2 0.3(5) . . . . ?
O15 Si4 O18 C48 -170.3(12) . . . . ?
O16 Si4 O15 K2 -115.9(5) . . . . ?
O16 Si4 O17 C44 -163.5(12) . . . . ?
O16 Si4 O18 K2 121.7(5) . . . . ?
O16 Si4 O18 C48 -48.9(14) . . . . ?
O17 Si4 O15 K2 122.4(5) . . . . ?
O17 Si4 O16 C40 56.9(16) . . . . ?
O17 Si4 O18 K2 -124.8(4) . . . . ?
O17 Si4 O18 C48 64.6(13) . . . . ?
O18 Si4 O15 K2 -0.2(5) . . . . ?
O18 Si4 O16 C40 174.7(14) . . . . ?
O18 Si4 O17 C44 82.4(12) . . . . ?
O19 Si5 O20 C52 -77.2(14) . . . . ?
O19 Si5 O21 K2 -0.2(6) . . . . ?
O19 Si5 O21 C56 -161.8(14) . . . . ?
O19 Si5 O22 C60 -34.1(15) . . . . ?
O20 Si5 O19 K2 -113.6(5) . . . . ?
O20 Si5 O21 K2 122.4(5) . . . . ?
O20 Si5 O21 C56 -39.2(15) . . . . ?
O20 Si5 O22 C60 -164.0(13) . . . . ?
O21 Si5 O19 K2 0.2(5) . . . . ?
O21 Si5 O20 C52 167.4(13) . . . . ?
O21 Si5 O22 C60 85.4(14) . . . . ?
O22 Si5 O19 K2 121.9(5) . . . . ?
O22 Si5 O20 C52 52.1(14) . . . . ?
O22 Si5 O21 K2 -125.3(5) . . . . ?
O22 Si5 O21 C56 73.1(15) . . . . ?
O23 Si6 O24 C64 -31.0(15) . . . . ?
O23 Si6 O25 C68 -77.1(14) . . . . ?
O23 Si6 O26 K2 8.4(6) . . . . ?
O23 Si6 O26 C72 -172.2(13) . . . . ?
O24 Si6 O23 K2 112.7(5) . . . . ?
O24 Si6 O25 C68 52.3(14) . . . . ?
O24 Si6 O26 K2 -116.9(5) . . . . ?
O24 Si6 O26 C72 62.5(15) . . . . ?
O25 Si6 O23 K2 -123.2(6) . . . . ?
O25 Si6 O24 C64 -160.5(13) . . . . ?
O25 Si6 O26 K2 131.5(5) . . . . ?
O25 Si6 O26 C72 -49.2(15) . . . . ?
O26 Si6 O23 K2 -8.1(5) . . . . ?
O26 Si6 O24 C64 88.9(14) . . . . ?
O26 Si6 O25 C68 166.2(13) . . . . ?
K3 O27 C77 C76 68(3) . . . . ?
K3 O27 C78 C79 -45(2) . . . . ?
K3 O28 C79 C78 -45(3) . . . . ?
K3 O28 C80 C81 48(3) . . . . ?
K3 O29 C83 C82 53(3) . . . . ?
K3 O29 C84 C85 -68(2) . . . . ?
K3 O30 C85 C84 -51(2) . . . . ?
K3 O30 C86 C87 65(2) . . . . ?
K3 O31 C89 C88 61(2) . . . . ?
K3 O31 C90 C91 -56.2(18) . . . . ?
K3 O32 C91 C90 -54.0(18) . . . . ?
K3 O32 C92 C93 59(3) . . . . ?
K3 N5 C76 C77 49(2) . . . . ?
K3 N5 C82 C83 48(2) . . . . ?
K3 N5 C88 C89 59(2) . . . . ?
K3 N6 C81 C80 40(3) . . . . ?
K3 N6 C87 C86 49(2) . . . . ?
K3 N6 C93 C92 40(2) . . . . ?
O27 C78 C79 K3 32.5(18) . . . . ?
O27 C78 C79 O28 65(3) . . . . ?
O28 C80 C81 N6 -63(3) . . . . ?
O29 C84 C85 O30 84(3) . . . . ?
O30 C86 C87 N6 -80(3) . . . . ?
O31 C90 C91 O32 73(2) . . . . ?
O32 C92 C93 N6 -71(3) . . . . ?
N5 C76 C77 O27 -81(3) . . . . ?
N5 C82 C83 O29 -71(3) . . . . ?
N5 C88 C89 O31 -83(3) . . . . ?
C76 N5 C82 C83 -68(3) . . . . ?
C76 N5 C88 C89 174(2) . . . . ?
C77 O27 C78 C79 -169(2) . . . . ?
C78 O27 C77 C76 -168(2) . . . . ?
C79 O28 C80 C81 -176(2) . . . . ?
C80 O28 C79 K3 -138(3) . . . . ?
C80 O28 C79 C78 177(2) . . . . ?
C81 N6 C87 C86 166(2) . . . . ?
C81 N6 C93 C92 -78(3) . . . . ?
C82 N5 C76 C77 166(2) . . . . ?
C82 N5 C88 C89 -63(3) . . . . ?
C83 O29 C84 C85 166(2) . . . . ?
C84 O29 C83 C82 175(2) . . . . ?
C85 O30 C86 C87 -168(2) . . . . ?
C86 O30 C85 C84 -179(2) . . . . ?
C87 N6 C81 C80 -75(3) . . . . ?
C87 N6 C93 C92 155(2) . . . . ?
C88 N5 C76 C77 -65(3) . . . . ?
C88 N5 C82 C83 169(2) . . . . ?
C89 O31 C90 C91 174.8(19) . . . . ?
C90 O31 C89 C88 -173.3(18) . . . . ?
C91 O32 C92 C93 -173(2) . . . . ?
C92 O32 C91 C90 -177.8(19) . . . . ?
C93 N6 C81 C80 158(2) . . . . ?
C93 N6 C87 C86 -66(3) . . . . ?
C94 C99 C98 C97 0.0 . . . . ?
C99 C94 C95 C96 0.0 . . . . ?
C99 C98 C97 C96 0.0 . . . . ?
C98 C97 C96 C95 0.0 . . . . ?
C97 C96 C95 C94 0.0 . . . . ?
C95 C94 C99 C98 0.0 . . . . ?
C100 C94 C99 C98 176.8(16) . . . . ?
C100 C94 C95 C96 -176.8(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 314 electrons were 
found in a volume of 2172Å³ in 5 voids per unit cell. 
This is consistent with the presence of 
1[C7H8], 0.5[C7H8] per Asymmetric Unit 
which account for 300 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 632.0 104.3 '2 toluene'
2 -0.031 0.115 0.115 44.7 0.0 ?
3 0.000 0.500 0.000 632.0 104.0 '2 toluene'
4 -0.031 0.385 0.615 44.7 0.0 ?
5 0.031 0.615 0.385 44.7 0.0 ?
6 0.031 0.885 0.885 44.7 0.0 ?
7 0.224 0.246 0.712 40.4 0.0 ?
8 0.224 0.254 0.212 40.4 0.0 ?
9 0.500 0.000 1.000 260.3 53.2 '1 toluene'
10 0.500 0.500 0.500 260.3 53.2 '1 toluene'
11 0.224 0.150 0.327 12.0 0.0 ?
12 0.224 0.350 0.827 12.0 0.0 ?
13 0.776 0.746 0.788 40.4 1.6 ?
14 0.776 0.754 0.288 40.4 2.0 ?
15 0.776 0.650 0.173 12.0 0.0 ?
16 0.776 0.850 0.673 12.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_date_sample_data_collection 2023-04-20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.208
_oxdiff_exptl_absorpt_empirical_full_min 0.376
_vrf_PLAT242_nj1129              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         K3 Check 
RESPONSE: The cryptand is highly disordered
;
_vrf_PLAT342_nj1129              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02452 Ang.  
RESPONSE: This is due to disordered moieties
;
# start Validation Reply Form
_vrf_PLAT410_nj1129              
;
PROBLEM: Short Intra H...H Contact  H76A     ..H83A     .       1.77 Ang.  
RESPONSE: The cryptand is highly disordered
;
_vrf_PLAT971_nj1129              
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From U2              3.35 eA-3  
RESPONSE: This is an artefact due to absorption
;
_vrf_PLAT973_nj1129              
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       1.88 eA-3  
RESPONSE: This is an artefact due to absorption
;
####################################################################### 
# 
# 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_nj1053-cryp_sq
_database_code_depnum_ccdc_archive 'CCDC 2277302'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H135 N2 O21 Si5 U2, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C96 H207 K2 N6 O33 Si5 U2'
_chemical_formula_weight         2668.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C113.5 H227 N6 O33 Si5 K2 U2'
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'
K K 0.3868 1.0657 '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'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.3644(3)
_cell_length_b                   30.3735(6)
_cell_length_c                   32.8860(6)
_cell_angle_alpha                111.0011(18)
_cell_angle_beta                 94.4333(17)
_cell_angle_gamma                104.1127(18)
_cell_volume                     14552.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28919
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      72.4400
_cell_measurement_theta_min      3.2050
_shelx_estimated_absorpt_T_max   0.472
_shelx_estimated_absorpt_T_min   0.189
_exptl_absorpt_coefficient_mu    7.627
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5524
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 -1 0.0632
0 -1 2 0.1318
1 -2 -1 0.1258
1 -2 -2 0.1266
-2 2 1 0.1144
-1 1 1 0.1130
2 -2 -1 0.1316
1 -1 -1 0.1352
-2 1 0 0.1103
-1 1 -2 0.1425
1 0 -2 0.1383
2 -1 0 0.1259
1 -1 2 0.1277
-1 0 2 0.1098
-2 -1 2 0.0940
-1 -1 2 0.1001
2 1 -1 0.1008
1 1 -2 0.1307
1 2 -1 0.0766
2 2 1 0.0709
0 -2 1 0.0801
-1 -17 -1 0.0691
1 16 2 0.0484
1 18 -4 0.0669
1 8 13 0.0766
-7 17 -5 0.1076
-1 -1 0 0.0578
-4 -16 5 0.0516
0 -2 -1 0.0766
1 -19 3 0.0705
4 16 -6 0.0653
4 11 6 0.0519
-4 19 -4 0.0812
-3 15 7 0.0667

_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.116
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9997 -2.0019 -1.0002 0.1589 0.0862 -0.0743
0.0001 -0.9989 2.0006 0.0201 0.0151 0.0922
1.0000 -2.0010 -1.0017 -0.0280 0.1386 -0.0380
1.0000 -2.0017 -2.0022 -0.0229 0.1550 -0.0860
-1.9998 2.0005 1.0025 0.1214 -0.1648 0.0198
-0.9999 1.0006 1.0015 0.0582 -0.0906 0.0339
1.9998 -2.0005 -1.0025 -0.1214 0.1648 -0.0198
0.9999 -1.0006 -1.0015 -0.0582 0.0906 -0.0339
-1.9998 0.9994 0.0018 0.1566 -0.1004 -0.0323
-1.0000 0.9984 -1.9999 0.0734 -0.0413 -0.1103
0.9998 -0.0010 -2.0017 -0.0833 0.0591 -0.0780
1.9998 -0.9994 -0.0018 -0.1566 0.1004 0.0323
1.0000 -0.9984 1.9999 -0.0734 0.0413 0.1103
-0.9998 0.0010 2.0017 0.0833 -0.0591 0.0780
-1.9996 -0.9999 2.0022 0.2069 -0.0373 0.0558
-0.9997 -0.9994 2.0014 0.1135 -0.0111 0.0740
1.9996 1.0006 -1.0017 -0.2119 0.0209 -0.0077
0.9997 0.9994 -2.0014 -0.1135 0.0111 -0.0740
0.9996 2.0005 -1.0007 -0.1487 -0.0533 -0.0219
1.9995 2.0024 0.9994 -0.2523 -0.0600 0.0925
0.0002 -2.0000 0.9999 0.0553 0.0795 0.0400
-1.0227 -16.6686 -0.8981 0.6032 0.7872 -0.1286
1.0727 16.1150 2.1454 -0.5974 -0.7798 0.1872
0.7732 18.3434 -4.3722 -0.6038 -0.7876 -0.1226
1.3402 8.2679 13.1188 -0.4409 -0.5764 0.6880
-7.1815 17.3382 -5.1522 0.1735 -0.9351 -0.3089
-0.9998 -1.0008 0.0005 0.1236 0.0218 -0.0222
-3.9892 -15.6273 4.9256 0.8195 0.5640 0.1015
0.0002 -2.0014 -1.0009 0.0654 0.1124 -0.0561
1.3780 -18.8984 2.5481 0.4288 0.9005 0.0718
3.9103 15.8724 -6.0187 -0.8140 -0.5599 -0.1545
4.1735 11.2061 5.6911 -0.7568 -0.5212 0.3944
-3.5896 19.4076 -4.3364 -0.2286 -0.9536 -0.1960
-2.9312 15.2052 6.7759 -0.2193 -0.9170 0.3332

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63246
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.123
_diffrn_reflns_theta_min         2.825
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   7.00   1.00    8.50    --  -40.91  26.00 154.00   33
  2  ω   -116.00  -9.00   1.00    8.50    --  -40.91 -26.00  -8.00  107
  3  ω    -30.00  18.00   1.00    8.50    --   40.91 -26.00  -8.00   48
  4  ω     19.00 118.00   1.00    8.50    --   40.91  26.00 154.00   99
  5  ω     28.00 137.00   1.00   34.00    --  105.15 -26.00  -8.00  109
  6  ω    119.00 145.00   1.00   34.00    --  105.15  26.00 154.00   26
  7  ω    -22.00  40.00   1.00    8.50    --   40.91 -38.00-120.00   62
  8  ω     35.00  81.00   1.00    8.50    --   40.91-125.00-180.00   46
  9  ω      6.00  42.00   1.00    8.50    --   40.91 -99.00-120.00   36
 10  ω     27.00  94.00   1.00    8.50    --   40.91-125.00   0.00   67
 11  ω    105.00 172.00   1.00   34.00    --  105.15 111.00 150.00   67
 12  ω     80.00 177.00   1.00   34.00    --  105.15  45.00   0.00   97
 13  ω    123.00 166.00   1.00   34.00    --  105.15  77.00  30.00   43
 14  ω    109.00 137.00   1.00   34.00    --  105.15 -77.00  60.00   28
 15  ω     94.00 121.00   1.00   34.00    --  105.15 -45.00 120.00   27
 16  ω     52.00 109.00   1.00   34.00    --  105.15-111.00  90.00   57
 17  ω     38.00 108.00   1.00   34.00    --  105.15-111.00 -60.00   70
 18  ω    120.00 177.00   1.00   34.00    --  105.15  45.00  90.00   57
 19  ω     39.00 108.00   1.00   34.00    --  105.15-111.00 150.00   69
 20  ω     32.00  57.00   1.00   34.00    --  105.15 -45.00 120.00   25
 21  ω     67.00  93.00   1.00   34.00    --  105.15 -77.00  60.00   26
 22  ω    147.00 173.00   1.00   34.00    --  105.15 111.00 120.00   26
 23  ω    133.00 178.00   1.00   34.00    --  105.15  77.00 -60.00   45
 24  ω     33.00 106.00   1.00   34.00    --  105.15 -94.00 -30.00   73
 25  ω     35.00 107.00   1.00   34.00    --  105.15-111.00-120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0934170000
_diffrn_orient_matrix_UB_12      -0.0301824000
_diffrn_orient_matrix_UB_13      -0.0050413000
_diffrn_orient_matrix_UB_21      0.0262094000
_diffrn_orient_matrix_UB_22      -0.0479503000
_diffrn_orient_matrix_UB_23      -0.0163935000
_diffrn_orient_matrix_UB_31      0.0182059000
_diffrn_orient_matrix_UB_32      0.0040073000
_diffrn_orient_matrix_UB_33      0.0480614000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                35657
_reflns_number_total             63246
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         3.044
_refine_diff_density_min         -2.657
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2684
_refine_ls_number_reflns         63246
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0877P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1538
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6313(7)
 0.3687(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C172) \\sim Ueq,
Uanis(C179) \\sim Ueq, Uanis(C184) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C87)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C121(H12G,H12H), C122(H12I,H12J), C123(H12K,H12L), C124(H12M,H12N), C125(H12O,
 H12P), C126(H12Q,H12R), C127(H12S,H12T), C128(H12U,H12V), C129(H12W,H12X),
 C130(H13A,H13B), C131(H13C,H13D), C132(H13E,H13F), C133(H13G,H13H), C134(H13I,
 H13J), C135(H13K,H13L), C136(H13M,H13N), C137(H13O,H13P), C138(H13Q,H13R),
 C139(H13S,H13T), C140(H14D,H14E), C141(H14F,H14G), C142(H14H,H14I), C143(H14J,
 H14K), C144(H14L,H14M), C145(H14N,H14O), C146(H14P,H14Q), C147(H14R,H14S),
 C148(H14T,H14U), C149(H14V,H14W), C150(H15D,H15E), C151(H15F,H15G), C152(H15H,
 H15I), C153(H15J,H15K), C154(H15L,H15M), C155(H15N,H15O), C156(H15P,H15Q),
 C157(H15R,H15S), C158(H15T,H15U), C159(H15V,H15W), C160(H16D,H16E), C161(H16F,
 H16G), C162(H16H,H16I), C163(H16J,H16K), C164(H16L,H16M), C165(H16N,H16O),
 C166(H16P,H16Q), C167(H16R,H16S), C168(H16T,H16U), C169(H16V,H16W), C170(H17A,
 H17B), C171(H17C,H17D), C172(H17E,H17F), C173(H17G,H17H), C174(H17I,H17J),
 C175(H17K,H17L), C176(H17M,H17N), C177(H17O,H17P), C178(H17Q,H17R), C179(H17S,
 H17T), C180(H18D,H18E), C181(H18F,H18G), C182(H18H,H18I), C183(H18J,H18K),
 C184(H18L,H18M), C185(H18N,H18O), C186(H18P,H18Q), C187(H18R,H18S), C188(H18T,
 H18U), C189(H18V,H18W), C190(H19D,H19E), C191(H19F,H19G), C192(H19H,H19I)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,
 H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10D,H10E,H10F), C102(H10G,H10H,H10I), C103(H10J,H10K,H10L), C104(H10M,
 H10N,H10O), C106(H10P,H10Q,H10R), C107(H10S,H10T,H10U), C108(H10V,H10W,H10X),
 C110(H11D,H11E,H11F), C111(H11G,H11H,H11I), C112(H11J,H11K,H11L), C114(H11M,
 H11N,H11O), C115(H11P,H11Q,H11R), C116(H11S,H11T,H11U), C118(H11V,H11W,H11X),
 C119(H11Y,H,HA), C120(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.29458(2) 0.74254(2) 0.44145(2) 0.02586(8) Uani 1 1 d . . . . .
U2 U 0.39827(2) 0.72290(2) 0.35502(2) 0.02755(8) Uani 1 1 d . . . . .
Si1 Si 0.46894(14) 0.75460(8) 0.52968(8) 0.0290(5) Uani 1 1 d . . . . .
Si2 Si 0.24253(14) 0.85898(8) 0.50512(8) 0.0287(5) Uani 1 1 d . . . . .
Si3 Si 0.09109(14) 0.67266(9) 0.46546(9) 0.0352(6) Uani 1 1 d . . . . .
Si4 Si 0.24939(16) 0.73056(9) 0.26586(9) 0.0348(6) Uani 1 1 d . . . . .
Si5 Si 0.61852(15) 0.79346(9) 0.34479(9) 0.0337(6) Uani 1 1 d . . . . .
O1 O 0.4150(4) 0.6653(2) 0.3174(2) 0.0425(17) Uani 1 1 d . . . . .
O2 O 0.3942(4) 0.7533(2) 0.4937(2) 0.0341(14) Uani 1 1 d . . . . .
O3 O 0.5492(4) 0.7391(2) 0.5082(2) 0.0349(15) Uani 1 1 d . . . . .
O4 O 0.5013(4) 0.8099(2) 0.5684(2) 0.0368(15) Uani 1 1 d . . . . .
O5 O 0.4396(4) 0.7183(2) 0.5560(2) 0.0368(15) Uani 1 1 d . . . . .
O6 O 0.2587(3) 0.80886(18) 0.4749(2) 0.0320(14) Uani 1 1 d . . . . .
O7 O 0.3315(4) 0.90372(19) 0.52826(19) 0.0320(14) Uani 1 1 d . . . . .
O8 O 0.1918(4) 0.8560(2) 0.5454(2) 0.0381(15) Uani 1 1 d . . . . .
O9 O 0.1808(4) 0.8734(2) 0.4733(2) 0.0355(15) Uani 1 1 d . . . . .
O10 O 0.1746(4) 0.7001(2) 0.4527(2) 0.0376(15) Uani 1 1 d . . . . .
O11 O 0.1189(4) 0.6520(2) 0.5024(2) 0.0432(16) Uani 1 1 d . . . . .
O12 O 0.0314(4) 0.7083(2) 0.4878(2) 0.0392(15) Uani 1 1 d . . . . .
O13 O 0.0267(4) 0.6272(2) 0.4217(2) 0.0438(16) Uani 1 1 d . . . . .
O14 O 0.3051(4) 0.7231(2) 0.3025(2) 0.0396(16) Uani 1 1 d . . . . .
O15 O 0.1673(4) 0.7506(2) 0.2821(2) 0.0425(16) Uani 1 1 d . . . . .
O16 O 0.2040(5) 0.6820(2) 0.2213(2) 0.054(2) Uani 1 1 d . . . . .
O17 O 0.3121(4) 0.7689(2) 0.2492(2) 0.0414(16) Uani 1 1 d . . . . .
O18 O 0.5324(4) 0.7653(2) 0.3543(2) 0.0356(14) Uani 1 1 d . . . . .
O19 O 0.6484(4) 0.7637(2) 0.2985(2) 0.0431(16) Uani 1 1 d . . . . .
O20 O 0.6192(4) 0.8464(2) 0.3420(2) 0.0450(17) Uani 1 1 d . . . . .
O21 O 0.6965(4) 0.8031(2) 0.3838(2) 0.0476(17) Uani 1 1 d . . . . .
N1 N 0.3777(5) 0.7765(3) 0.4002(3) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.3185(4) 0.6886(2) 0.3947(3) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.5893(5) 0.7491(3) 0.4740(3) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.5417(6) 0.7089(3) 0.4291(3) 0.041(2) Uani 1 1 d . . . . .
H2A H 0.541702 0.676557 0.428973 0.061 Uiso 1 1 calc R U . . .
H2B H 0.570468 0.714420 0.405593 0.061 Uiso 1 1 calc R U . . .
H2C H 0.482536 0.709939 0.424145 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6812(6) 0.7469(4) 0.4828(4) 0.051(3) Uani 1 1 d . . . . .
H3A H 0.711576 0.773159 0.511335 0.077 Uiso 1 1 calc R U . . .
H3B H 0.710864 0.751379 0.459163 0.077 Uiso 1 1 calc R U . . .
H3C H 0.680063 0.714821 0.483587 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5913(6) 0.8003(3) 0.4750(3) 0.042(2) Uani 1 1 d . . . . .
H4A H 0.534209 0.799450 0.462673 0.063 Uiso 1 1 calc R U . . .
H4B H 0.632669 0.809570 0.457381 0.063 Uiso 1 1 calc R U . . .
H4C H 0.608199 0.824504 0.505697 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5525(6) 0.8282(3) 0.6110(3) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.6202(6) 0.8021(4) 0.6118(3) 0.050(3) Uani 1 1 d . . . . .
H6A H 0.592384 0.767266 0.605230 0.074 Uiso 1 1 calc R U . . .
H6B H 0.656795 0.817433 0.641114 0.074 Uiso 1 1 calc R U . . .
H6C H 0.655161 0.804759 0.589389 0.074 Uiso 1 1 calc R U . . .
C7 C 0.5980(8) 0.8822(4) 0.6222(4) 0.070(4) Uani 1 1 d . . . . .
H7A H 0.638487 0.884832 0.602154 0.106 Uiso 1 1 calc R U . . .
H7B H 0.629146 0.897511 0.652869 0.106 Uiso 1 1 calc R U . . .
H7C H 0.555673 0.899197 0.618879 0.106 Uiso 1 1 calc R U . . .
C8 C 0.4954(7) 0.8225(4) 0.6439(4) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.456105 0.842535 0.645563 0.089 Uiso 1 1 calc R U . . .
H8B H 0.530695 0.833421 0.673114 0.089 Uiso 1 1 calc R U . . .
H8C H 0.462331 0.787763 0.634231 0.089 Uiso 1 1 calc R U . . .
C9 C 0.4095(6) 0.6656(3) 0.5400(4) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.3719(9) 0.6535(4) 0.5757(4) 0.085(5) Uani 1 1 d . . . . .
H10A H 0.415492 0.667792 0.602719 0.128 Uiso 1 1 calc R U . . .
H10B H 0.351841 0.617610 0.566460 0.128 Uiso 1 1 calc R U . . .
H10C H 0.323510 0.667095 0.581593 0.128 Uiso 1 1 calc R U . . .
C11 C 0.3440(9) 0.6431(4) 0.4973(4) 0.090(5) Uani 1 1 d . . . . .
H11A H 0.296045 0.657281 0.501892 0.136 Uiso 1 1 calc R U . . .
H11B H 0.322735 0.607328 0.488579 0.136 Uiso 1 1 calc R U . . .
H11C H 0.370942 0.650168 0.473839 0.136 Uiso 1 1 calc R U . . .
C12 C 0.4854(9) 0.6455(5) 0.5320(6) 0.107(5) Uani 1 1 d . U . . .
H12A H 0.505486 0.649249 0.505731 0.160 Uiso 1 1 calc R U . . .
H12B H 0.468274 0.610568 0.527192 0.160 Uiso 1 1 calc R U . . .
H12C H 0.531686 0.663854 0.557791 0.160 Uiso 1 1 calc R U . . .
C13 C 0.4066(5) 0.9170(3) 0.5105(3) 0.031(2) Uani 1 1 d . . . . .
C14 C 0.3830(6) 0.9101(3) 0.4626(3) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.355047 0.875139 0.444501 0.064 Uiso 1 1 calc R U . . .
H14B H 0.434936 0.921504 0.451813 0.064 Uiso 1 1 calc R U . . .
H14C H 0.343660 0.929293 0.460621 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4641(5) 0.8855(3) 0.5142(4) 0.047(3) Uani 1 1 d . . . . .
H15A H 0.476494 0.889181 0.545124 0.070 Uiso 1 1 calc R U . . .
H15B H 0.517845 0.896190 0.504503 0.070 Uiso 1 1 calc R U . . .
H15C H 0.434956 0.850815 0.495517 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4510(7) 0.9711(3) 0.5401(4) 0.055(3) Uani 1 1 d . . . . .
H16A H 0.410578 0.990406 0.541176 0.083 Uiso 1 1 calc R U . . .
H16B H 0.500233 0.983724 0.528027 0.083 Uiso 1 1 calc R U . . .
H16C H 0.470765 0.973906 0.570065 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2199(6) 0.8492(4) 0.5848(3) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.2779(11) 0.8964(6) 0.6179(4) 0.110(6) Uani 1 1 d . U . . .
H18A H 0.326094 0.908243 0.604849 0.165 Uiso 1 1 calc R U . . .
H18B H 0.299535 0.891179 0.643908 0.165 Uiso 1 1 calc R U . . .
H18C H 0.246362 0.920893 0.626770 0.165 Uiso 1 1 calc R U . . .
C19 C 0.1400(8) 0.8338(6) 0.6016(5) 0.093(5) Uani 1 1 d . U . . .
H19A H 0.116365 0.861629 0.612937 0.140 Uiso 1 1 calc R U . . .
H19B H 0.153332 0.823055 0.625457 0.140 Uiso 1 1 calc R U . . .
H19C H 0.097800 0.806435 0.577396 0.140 Uiso 1 1 calc R U . . .
C20 C 0.2625(9) 0.8099(5) 0.5747(4) 0.084(5) Uani 1 1 d . . . . .
H20A H 0.219219 0.777676 0.560965 0.126 Uiso 1 1 calc R U . . .
H20B H 0.295008 0.812421 0.602102 0.126 Uiso 1 1 calc R U . . .
H20C H 0.301581 0.813611 0.554186 0.126 Uiso 1 1 calc R U . . .
C21 C 0.1379(6) 0.9107(3) 0.4831(3) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.0549(7) 0.8933(4) 0.4967(4) 0.070(4) Uani 1 1 d . . . . .
H22A H 0.020535 0.861758 0.473523 0.105 Uiso 1 1 calc R U . . .
H22B H 0.023431 0.917735 0.500932 0.105 Uiso 1 1 calc R U . . .
H22C H 0.066255 0.888863 0.524461 0.105 Uiso 1 1 calc R U . . .
C23 C 0.1202(9) 0.9179(5) 0.4407(4) 0.081(4) Uani 1 1 d . . . . .
H23A H 0.174009 0.926128 0.430205 0.121 Uiso 1 1 calc R U . . .
H23B H 0.094153 0.944885 0.446111 0.121 Uiso 1 1 calc R U . . .
H23C H 0.080802 0.887524 0.418297 0.121 Uiso 1 1 calc R U . . .
C24 C 0.1928(8) 0.9581(4) 0.5203(4) 0.077(4) Uani 1 1 d . . . . .
H24A H 0.203056 0.951991 0.547309 0.116 Uiso 1 1 calc R U . . .
H24B H 0.162959 0.983428 0.525791 0.116 Uiso 1 1 calc R U . . .
H24C H 0.247653 0.969377 0.511799 0.116 Uiso 1 1 calc R U . . .
C25 C 0.0719(7) 0.6316(4) 0.5302(4) 0.052(3) Uani 1 1 d . . . . .
C26 C 0.0919(8) 0.6716(5) 0.5758(4) 0.079(4) Uani 1 1 d . . . . .
H26A H 0.154126 0.686498 0.584754 0.118 Uiso 1 1 calc R U . . .
H26B H 0.070099 0.657601 0.596765 0.118 Uiso 1 1 calc R U . . .
H26C H 0.064673 0.696923 0.575543 0.118 Uiso 1 1 calc R U . . .
C27 C -0.0244(7) 0.6110(5) 0.5112(5) 0.089(5) Uani 1 1 d . . . . .
H27A H -0.046722 0.637655 0.509886 0.134 Uiso 1 1 calc R U . . .
H27B H -0.054041 0.596586 0.530303 0.134 Uiso 1 1 calc R U . . .
H27C H -0.033869 0.585507 0.481358 0.134 Uiso 1 1 calc R U . . .
C28 C 0.1079(9) 0.5901(5) 0.5300(5) 0.080(4) Uani 1 1 d . . . . .
H28A H 0.103448 0.567486 0.499410 0.121 Uiso 1 1 calc R U . . .
H28B H 0.075352 0.572209 0.545981 0.121 Uiso 1 1 calc R U . . .
H28C H 0.168198 0.603792 0.544625 0.121 Uiso 1 1 calc R U . . .
C29 C -0.0270(6) 0.7257(3) 0.4668(3) 0.040(2) Uani 1 1 d . . . . .
C30 C -0.0336(7) 0.7722(4) 0.5023(4) 0.053(3) Uani 1 1 d . . . . .
H30A H -0.051071 0.765032 0.527670 0.080 Uiso 1 1 calc R U . . .
H30B H -0.076255 0.784290 0.490471 0.080 Uiso 1 1 calc R U . . .
H30C H 0.022211 0.797338 0.511835 0.080 Uiso 1 1 calc R U . . .
C31 C -0.1140(6) 0.6868(4) 0.4493(4) 0.057(3) Uani 1 1 d . . . . .
H31A H -0.108573 0.657436 0.425631 0.085 Uiso 1 1 calc R U . . .
H31B H -0.154951 0.699985 0.437498 0.085 Uiso 1 1 calc R U . . .
H31C H -0.134404 0.678017 0.473358 0.085 Uiso 1 1 calc R U . . .
C32 C 0.0090(6) 0.7385(4) 0.4301(3) 0.048(3) Uani 1 1 d . . . . .
H32A H 0.067797 0.760343 0.441508 0.073 Uiso 1 1 calc R U . . .
H32B H -0.026460 0.755306 0.419453 0.073 Uiso 1 1 calc R U . . .
H32C H 0.008949 0.708286 0.405719 0.073 Uiso 1 1 calc R U . . .
C33 C 0.0495(7) 0.5920(4) 0.3851(4) 0.052(3) Uani 1 1 d . . . . .
C34 C -0.0314(8) 0.5481(4) 0.3662(4) 0.070(4) Uani 1 1 d . . . . .
H34A H -0.040850 0.532119 0.387259 0.105 Uiso 1 1 calc R U . . .
H34B H -0.024532 0.524349 0.338134 0.105 Uiso 1 1 calc R U . . .
H34C H -0.080721 0.559525 0.360949 0.105 Uiso 1 1 calc R U . . .
C35 C 0.0692(8) 0.6138(4) 0.3509(4) 0.063(3) Uani 1 1 d . . . . .
H35A H 0.019781 0.623274 0.341877 0.094 Uiso 1 1 calc R U . . .
H35B H 0.081074 0.589281 0.324966 0.094 Uiso 1 1 calc R U . . .
H35C H 0.119318 0.642967 0.363643 0.094 Uiso 1 1 calc R U . . .
C36 C 0.1241(7) 0.5772(4) 0.3992(4) 0.063(3) Uani 1 1 d . . . . .
H36A H 0.175387 0.605782 0.410285 0.094 Uiso 1 1 calc R U . . .
H36B H 0.133674 0.550960 0.373919 0.094 Uiso 1 1 calc R U . . .
H36C H 0.112089 0.565325 0.422817 0.094 Uiso 1 1 calc R U . . .
C37 C 0.1612(6) 0.7837(3) 0.3244(4) 0.043(2) Uani 1 1 d . . . . .
C38 C 0.2416(6) 0.8279(3) 0.3442(4) 0.057(3) Uani 1 1 d . . . . .
H38A H 0.290235 0.816957 0.351583 0.086 Uiso 1 1 calc R U . . .
H38B H 0.232241 0.852270 0.371139 0.086 Uiso 1 1 calc R U . . .
H38C H 0.253874 0.842923 0.322644 0.086 Uiso 1 1 calc R U . . .
C39 C 0.1479(7) 0.7557(4) 0.3552(4) 0.054(3) Uani 1 1 d . . . . .
H39A H 0.095483 0.727973 0.342551 0.081 Uiso 1 1 calc R U . . .
H39B H 0.142670 0.778010 0.384336 0.081 Uiso 1 1 calc R U . . .
H39C H 0.196996 0.743338 0.358284 0.081 Uiso 1 1 calc R U . . .
C40 C 0.0852(6) 0.8015(4) 0.3158(4) 0.061(3) Uani 1 1 d . . . . .
H40A H 0.097585 0.820079 0.296962 0.091 Uiso 1 1 calc R U . . .
H40B H 0.074557 0.822818 0.344059 0.091 Uiso 1 1 calc R U . . .
H40C H 0.034444 0.773054 0.300963 0.091 Uiso 1 1 calc R U . . .
C41 C 0.1807(7) 0.6307(3) 0.2116(4) 0.055(3) Uani 1 1 d . . . . .
C42 C 0.1309(10) 0.6193(6) 0.2458(5) 0.116(6) Uani 1 1 d . . . . .
H42A H 0.162201 0.641507 0.275670 0.174 Uiso 1 1 calc R U . . .
H42B H 0.124393 0.585081 0.242062 0.174 Uiso 1 1 calc R U . . .
H42C H 0.074185 0.624058 0.241643 0.174 Uiso 1 1 calc R U . . .
C43 C 0.1256(9) 0.6063(4) 0.1651(4) 0.084(5) Uani 1 1 d . . . . .
H43A H 0.072514 0.615785 0.165901 0.126 Uiso 1 1 calc R U . . .
H43B H 0.111863 0.570373 0.155176 0.126 Uiso 1 1 calc R U . . .
H43C H 0.157329 0.617035 0.144621 0.126 Uiso 1 1 calc R U . . .
C44 C 0.2604(9) 0.6150(5) 0.2137(5) 0.104(6) Uani 1 1 d . U . . .
H44A H 0.296706 0.625640 0.194552 0.155 Uiso 1 1 calc R U . . .
H44B H 0.244879 0.579049 0.203514 0.155 Uiso 1 1 calc R U . . .
H44C H 0.291786 0.630132 0.244240 0.155 Uiso 1 1 calc R U . . .
C45 C 0.3010(7) 0.7796(4) 0.2104(4) 0.053(3) Uani 1 1 d . . . . .
C46 C 0.2080(6) 0.7814(4) 0.2007(4) 0.056(3) Uani 1 1 d . . . . .
H46A H 0.200517 0.789342 0.174486 0.084 Uiso 1 1 calc R U . . .
H46B H 0.196776 0.806783 0.226182 0.084 Uiso 1 1 calc R U . . .
H46C H 0.167750 0.749274 0.195146 0.084 Uiso 1 1 calc R U . . .
C47 C 0.3170(7) 0.7397(4) 0.1706(3) 0.055(3) Uani 1 1 d . . . . .
H47A H 0.271882 0.708612 0.163023 0.083 Uiso 1 1 calc R U . . .
H47B H 0.372830 0.735156 0.177874 0.083 Uiso 1 1 calc R U . . .
H47C H 0.316645 0.749526 0.145312 0.083 Uiso 1 1 calc R U . . .
C48 C 0.3664(6) 0.8287(4) 0.2219(4) 0.054(3) Uani 1 1 d . . . . .
H48A H 0.365879 0.837487 0.195930 0.081 Uiso 1 1 calc R U . . .
H48B H 0.423398 0.826688 0.230790 0.081 Uiso 1 1 calc R U . . .
H48C H 0.352306 0.854002 0.246306 0.081 Uiso 1 1 calc R U . . .
C49 C 0.6122(8) 0.7505(4) 0.2535(4) 0.061(3) Uani 1 1 d . . . . .
C50 C 0.5152(7) 0.7323(5) 0.2471(3) 0.067(4) Uani 1 1 d . . . . .
H50A H 0.490995 0.716833 0.215353 0.100 Uiso 1 1 calc R U . . .
H50B H 0.493080 0.760278 0.261220 0.100 Uiso 1 1 calc R U . . .
H50C H 0.498870 0.708187 0.260547 0.100 Uiso 1 1 calc R U . . .
C51 C 0.6477(8) 0.7086(4) 0.2270(4) 0.072(4) Uani 1 1 d . . . . .
H51A H 0.631623 0.681519 0.237064 0.108 Uiso 1 1 calc R U . . .
H51B H 0.710272 0.720910 0.231560 0.108 Uiso 1 1 calc R U . . .
H51C H 0.623803 0.696760 0.195434 0.108 Uiso 1 1 calc R U . . .
C52 C 0.6473(11) 0.7942(5) 0.2419(5) 0.105(6) Uani 1 1 d . . . . .
H52A H 0.622034 0.786709 0.211357 0.158 Uiso 1 1 calc R U . . .
H52B H 0.709660 0.801455 0.244887 0.158 Uiso 1 1 calc R U . . .
H52C H 0.632890 0.822789 0.262045 0.158 Uiso 1 1 calc R U . . .
C53 C 0.5835(7) 0.8838(4) 0.3674(4) 0.052(3) Uani 1 1 d . . . . .
C54 C 0.4881(9) 0.8703(5) 0.3467(5) 0.095(5) Uani 1 1 d . . . . .
H54A H 0.456253 0.839695 0.348955 0.143 Uiso 1 1 calc R U . . .
H54B H 0.483305 0.865688 0.315458 0.143 Uiso 1 1 calc R U . . .
H54C H 0.464356 0.896934 0.362569 0.143 Uiso 1 1 calc R U . . .
C55 C 0.5911(7) 0.8889(4) 0.4150(4) 0.063(3) Uani 1 1 d . . . . .
H55A H 0.574027 0.917715 0.432556 0.094 Uiso 1 1 calc R U . . .
H55B H 0.650639 0.893066 0.426776 0.094 Uiso 1 1 calc R U . . .
H55C H 0.553717 0.859199 0.416574 0.094 Uiso 1 1 calc R U . . .
C56 C 0.6355(9) 0.9315(4) 0.3649(5) 0.082(4) Uani 1 1 d . . . . .
H56A H 0.628676 0.928373 0.334065 0.123 Uiso 1 1 calc R U . . .
H56B H 0.696099 0.938072 0.376508 0.123 Uiso 1 1 calc R U . . .
H56C H 0.614984 0.958871 0.382700 0.123 Uiso 1 1 calc R U . . .
C57 C 0.7873(6) 0.8243(4) 0.3906(4) 0.049(3) Uani 1 1 d . . . . .
C58 C 0.8182(10) 0.8534(6) 0.4374(5) 0.109(5) Uani 1 1 d . U . . .
H58A H 0.880313 0.868437 0.442592 0.164 Uiso 1 1 calc R U . . .
H58B H 0.805490 0.832147 0.453944 0.164 Uiso 1 1 calc R U . . .
H58C H 0.789895 0.879345 0.447328 0.164 Uiso 1 1 calc R U . . .
C59 C 0.8136(9) 0.8588(6) 0.3676(5) 0.101(5) Uani 1 1 d . U . . .
H59A H 0.803086 0.890319 0.384127 0.151 Uiso 1 1 calc R U . . .
H59B H 0.780085 0.844329 0.337533 0.151 Uiso 1 1 calc R U . . .
H59C H 0.874677 0.864420 0.366261 0.151 Uiso 1 1 calc R U . . .
C60 C 0.8261(8) 0.7836(5) 0.3763(5) 0.100(5) Uani 1 1 d . U . . .
H60A H 0.888610 0.797117 0.381889 0.149 Uiso 1 1 calc R U . . .
H60B H 0.805357 0.763941 0.344615 0.149 Uiso 1 1 calc R U . . .
H60C H 0.810216 0.762742 0.392982 0.149 Uiso 1 1 calc R U . . .
U3 U 0.30209(2) 0.72711(2) -0.06708(2) 0.02758(8) Uani 1 1 d . . . . .
U4 U 0.40463(2) 0.70926(2) -0.15371(2) 0.02641(8) Uani 1 1 d . . . . .
Si6 Si 0.47595(15) 0.73797(9) 0.02087(9) 0.0335(6) Uani 1 1 d . . . . .
Si7 Si 0.10073(14) 0.65257(9) -0.04415(9) 0.0331(6) Uani 1 1 d . . . . .
Si8 Si 0.24988(15) 0.84364(8) -0.00382(8) 0.0295(5) Uani 1 1 d . . . . .
Si9 Si 0.24806(16) 0.71862(9) -0.23929(8) 0.0318(6) Uani 1 1 d . . . . .
Si10 Si 0.62201(15) 0.78097(9) -0.16364(9) 0.0330(6) Uani 1 1 d . . . . .
O22 O 0.4206(4) 0.6530(2) -0.1934(2) 0.0403(15) Uani 1 1 d . . . . .
O23 O 0.4010(4) 0.7365(2) -0.01455(19) 0.0340(14) Uani 1 1 d . . . . .
O24 O 0.5529(4) 0.7181(2) -0.0023(2) 0.0374(15) Uani 1 1 d . . . . .
O25 O 0.4469(4) 0.7051(2) 0.0497(2) 0.0390(15) Uani 1 1 d . . . . .
O26 O 0.5144(4) 0.7950(2) 0.0572(2) 0.0380(15) Uani 1 1 d . . . . .
O27 O 0.1851(4) 0.6851(2) -0.0534(2) 0.0342(14) Uani 1 1 d . . . . .
O28 O 0.0463(4) 0.6064(2) -0.0894(2) 0.0466(17) Uani 1 1 d . . . . .
O29 O 0.1294(4) 0.6330(2) -0.0066(2) 0.0471(18) Uani 1 1 d . . . . .
O30 O 0.0322(4) 0.6820(2) -0.0247(2) 0.0416(16) Uani 1 1 d . . . . .
O31 O 0.2705(3) 0.7953(2) -0.0338(2) 0.0330(14) Uani 1 1 d . . . . .
O32 O 0.1967(4) 0.8378(2) 0.0350(2) 0.0394(16) Uani 1 1 d . . . . .
O33 O 0.1888(4) 0.8572(2) -0.0367(2) 0.0341(14) Uani 1 1 d . . . . .
O34 O 0.3359(4) 0.8899(2) 0.0214(2) 0.0373(15) Uani 1 1 d . . . . .
O35 O 0.3116(4) 0.7115(2) -0.2053(2) 0.0369(15) Uani 1 1 d . . . . .
O36 O 0.1632(4) 0.7310(2) -0.22017(19) 0.0335(14) Uani 1 1 d . . . . .
O37 O 0.3004(4) 0.7628(2) -0.2533(2) 0.0410(16) Uani 1 1 d . . . . .
O38 O 0.2065(5) 0.6715(2) -0.2859(2) 0.0487(18) Uani 1 1 d . . . . .
O39 O 0.5375(4) 0.7533(2) -0.1528(2) 0.0383(15) Uani 1 1 d . . . . .
O40 O 0.6266(4) 0.8369(2) -0.1607(2) 0.0394(16) Uani 1 1 d . . . . .
O41 O 0.6401(4) 0.7528(2) -0.2132(2) 0.0407(16) Uani 1 1 d . . . . .
O42 O 0.7053(4) 0.7839(2) -0.1304(2) 0.0400(16) Uani 1 1 d . . . . .
N3 N 0.3247(4) 0.6730(2) -0.1152(2) 0.0329(17) Uani 1 1 d . . . . .
N4 N 0.3839(4) 0.7611(2) -0.1067(3) 0.0357(18) Uani 1 1 d . . . . .
C61 C 0.5928(5) 0.7280(3) -0.0359(3) 0.037(2) Uani 1 1 d . . . . .
C62 C 0.5994(6) 0.7792(3) -0.0341(3) 0.042(2) Uani 1 1 d . . . . .
H62A H 0.620621 0.803209 -0.003477 0.063 Uiso 1 1 calc R U . . .
H62B H 0.542670 0.780621 -0.044491 0.063 Uiso 1 1 calc R U . . .
H62C H 0.639037 0.787063 -0.053020 0.063 Uiso 1 1 calc R U . . .
C63 C 0.5439(6) 0.6898(4) -0.0809(3) 0.046(3) Uani 1 1 d . . . . .
H63A H 0.484572 0.691033 -0.084540 0.068 Uiso 1 1 calc R U . . .
H63B H 0.544324 0.656902 -0.082850 0.068 Uiso 1 1 calc R U . . .
H63C H 0.571157 0.696859 -0.104251 0.068 Uiso 1 1 calc R U . . .
C64 C 0.6825(6) 0.7222(4) -0.0287(4) 0.052(3) Uani 1 1 d . . . . .
H64A H 0.677928 0.690392 -0.026469 0.077 Uiso 1 1 calc R U . . .
H64B H 0.716601 0.748906 -0.001229 0.077 Uiso 1 1 calc R U . . .
H64C H 0.710383 0.723619 -0.053684 0.077 Uiso 1 1 calc R U . . .
C65 C 0.4125(6) 0.6526(3) 0.0373(4) 0.044(2) Uani 1 1 d . . . . .
C66 C 0.3410(6) 0.6305(4) -0.0028(4) 0.053(3) Uani 1 1 d . . . . .
H66A H 0.362985 0.637260 -0.027483 0.080 Uiso 1 1 calc R U . . .
H66B H 0.294287 0.645242 0.004489 0.080 Uiso 1 1 calc R U . . .
H66C H 0.319580 0.594794 -0.011214 0.080 Uiso 1 1 calc R U . . .
C67 C 0.4853(7) 0.6289(4) 0.0284(4) 0.055(3) Uani 1 1 d . . . . .
H67A H 0.530745 0.644284 0.054717 0.082 Uiso 1 1 calc R U . . .
H67B H 0.508524 0.633772 0.003238 0.082 Uiso 1 1 calc R U . . .
H67C H 0.463344 0.593535 0.021583 0.082 Uiso 1 1 calc R U . . .
C68 C 0.3796(8) 0.6470(4) 0.0777(4) 0.064(3) Uani 1 1 d . . . . .
H68A H 0.332836 0.662006 0.083400 0.096 Uiso 1 1 calc R U . . .
H68B H 0.426254 0.663529 0.103431 0.096 Uiso 1 1 calc R U . . .
H68C H 0.358588 0.611936 0.072198 0.096 Uiso 1 1 calc R U . . .
C69 C 0.5612(6) 0.8134(3) 0.1020(3) 0.038(2) Uani 1 1 d . . . . .
C70 C 0.6217(7) 0.7834(4) 0.1046(4) 0.055(3) Uani 1 1 d . . . . .
H70A H 0.659953 0.783996 0.083221 0.082 Uiso 1 1 calc R U . . .
H70B H 0.588352 0.749250 0.097768 0.082 Uiso 1 1 calc R U . . .
H70C H 0.655696 0.797478 0.134575 0.082 Uiso 1 1 calc R U . . .
C71 C 0.4985(7) 0.8104(4) 0.1324(3) 0.052(3) Uani 1 1 d . . . . .
H71A H 0.470112 0.775692 0.126259 0.079 Uiso 1 1 calc R U . . .
H71B H 0.455523 0.826406 0.127688 0.079 Uiso 1 1 calc R U . . .
H71C H 0.528828 0.827012 0.163209 0.079 Uiso 1 1 calc R U . . .
C72 C 0.6122(6) 0.8662(3) 0.1110(3) 0.047(3) Uani 1 1 d . . . . .
H72A H 0.572589 0.885684 0.110525 0.071 Uiso 1 1 calc R U . . .
H72B H 0.647168 0.866207 0.088119 0.071 Uiso 1 1 calc R U . . .
H72C H 0.649492 0.880735 0.140116 0.071 Uiso 1 1 calc R U . . .
C73 C 0.0751(6) 0.5713(3) -0.1241(4) 0.047(3) Uani 1 1 d . . . . .
C74 C 0.1037(7) 0.5927(4) -0.1580(4) 0.054(3) Uani 1 1 d . . . . .
H74A H 0.158242 0.618771 -0.144918 0.081 Uiso 1 1 calc R U . . .
H74B H 0.060186 0.606568 -0.166493 0.081 Uiso 1 1 calc R U . . .
H74C H 0.110896 0.566604 -0.184243 0.081 Uiso 1 1 calc R U . . .
C75 C 0.1474(7) 0.5574(4) -0.1053(4) 0.064(3) Uani 1 1 d . . . . .
H75A H 0.126863 0.540366 -0.086121 0.096 Uiso 1 1 calc R U . . .
H75B H 0.194473 0.587217 -0.088054 0.096 Uiso 1 1 calc R U . . .
H75C H 0.167820 0.535487 -0.129608 0.096 Uiso 1 1 calc R U . . .
C76 C -0.0046(8) 0.5263(4) -0.1465(5) 0.087(5) Uani 1 1 d . . . . .
H76A H -0.049877 0.536103 -0.159197 0.130 Uiso 1 1 calc R U . . .
H76B H -0.025074 0.513590 -0.124458 0.130 Uiso 1 1 calc R U . . .
H76C H 0.010323 0.500547 -0.170051 0.130 Uiso 1 1 calc R U . . .
C77 C 0.0800(6) 0.6122(4) 0.0207(4) 0.055(3) Uani 1 1 d . . . . .
C78 C 0.1244(7) 0.5767(5) 0.0276(4) 0.073(4) Uani 1 1 d . . . . .
H78A H 0.181487 0.595084 0.045640 0.109 Uiso 1 1 calc R U . . .
H78B H 0.129812 0.553733 -0.001226 0.109 Uiso 1 1 calc R U . . .
H78C H 0.090707 0.558182 0.042715 0.109 Uiso 1 1 calc R U . . .
C79 C 0.0836(10) 0.6548(6) 0.0628(5) 0.097(5) Uani 1 1 d . . . . .
H79A H 0.057283 0.677608 0.055912 0.145 Uiso 1 1 calc R U . . .
H79B H 0.143508 0.672081 0.077310 0.145 Uiso 1 1 calc R U . . .
H79C H 0.052439 0.642517 0.082701 0.145 Uiso 1 1 calc R U . . .
C80 C -0.0100(8) 0.5836(5) -0.0037(4) 0.082(4) Uani 1 1 d . . . . .
H80A H -0.008724 0.555257 -0.029822 0.124 Uiso 1 1 calc R U . . .
H80B H -0.036360 0.604944 -0.013054 0.124 Uiso 1 1 calc R U . . .
H80C H -0.043416 0.571984 0.015841 0.124 Uiso 1 1 calc R U . . .
C81 C -0.0294(6) 0.6975(4) -0.0464(4) 0.043(2) Uani 1 1 d . . . . .
C82 C -0.0452(7) 0.7405(4) -0.0112(4) 0.065(3) Uani 1 1 d . . . . .
H82A H 0.008876 0.766896 0.002282 0.098 Uiso 1 1 calc R U . . .
H82B H -0.068777 0.730216 0.011536 0.098 Uiso 1 1 calc R U . . .
H82C H -0.086074 0.752637 -0.024415 0.098 Uiso 1 1 calc R U . . .
C83 C 0.0071(6) 0.7130(4) -0.0815(3) 0.045(2) Uani 1 1 d . . . . .
H83A H 0.017817 0.684807 -0.104307 0.067 Uiso 1 1 calc R U . . .
H83B H 0.061083 0.739515 -0.068014 0.067 Uiso 1 1 calc R U . . .
H83C H -0.033725 0.724891 -0.095014 0.067 Uiso 1 1 calc R U . . .
C84 C -0.1105(7) 0.6554(4) -0.0665(4) 0.070(4) Uani 1 1 d . . . . .
H84A H -0.128125 0.642236 -0.044339 0.104 Uiso 1 1 calc R U . . .
H84B H -0.100318 0.629306 -0.091863 0.104 Uiso 1 1 calc R U . . .
H84C H -0.155833 0.667088 -0.076524 0.104 Uiso 1 1 calc R U . . .
C85 C 0.2242(6) 0.8283(4) 0.0731(4) 0.048(3) Uani 1 1 d . . . . .
C86 C 0.2724(8) 0.7898(4) 0.0608(4) 0.066(4) Uani 1 1 d . U . . .
H86A H 0.302179 0.792005 0.036562 0.100 Uiso 1 1 calc R U . . .
H86B H 0.231720 0.756891 0.051332 0.100 Uiso 1 1 calc R U . . .
H86C H 0.314220 0.795797 0.086583 0.100 Uiso 1 1 calc R U . . .
C87 C 0.1428(9) 0.8059(6) 0.0852(5) 0.094(4) Uani 1 1 d . U . . .
H87A H 0.105134 0.779526 0.058596 0.141 Uiso 1 1 calc R U . . .
H87B H 0.114203 0.831263 0.097862 0.141 Uiso 1 1 calc R U . . .
H87C H 0.155611 0.792324 0.106969 0.141 Uiso 1 1 calc R U . . .
C88 C 0.2776(11) 0.8744(5) 0.1078(4) 0.095(5) Uani 1 1 d . U . . .
H88A H 0.243395 0.897335 0.117590 0.142 Uiso 1 1 calc R U . . .
H88B H 0.325736 0.888952 0.096193 0.142 Uiso 1 1 calc R U . . .
H88C H 0.299537 0.867765 0.132937 0.142 Uiso 1 1 calc R U . . .
C89 C 0.1414(6) 0.8928(3) -0.0278(3) 0.041(2) Uani 1 1 d . . . . .
C90 C 0.0510(7) 0.8653(4) -0.0256(4) 0.068(4) Uani 1 1 d . . . . .
H90A H 0.053396 0.855344 -0.000459 0.102 Uiso 1 1 calc R U . . .
H90B H 0.027434 0.836015 -0.053128 0.102 Uiso 1 1 calc R U . . .
H90C H 0.014174 0.887068 -0.021972 0.102 Uiso 1 1 calc R U . . .
C91 C 0.1804(7) 0.9365(4) 0.0158(4) 0.068(4) Uani 1 1 d . . . . .
H91A H 0.238245 0.953956 0.014296 0.102 Uiso 1 1 calc R U . . .
H91B H 0.183383 0.924861 0.039922 0.102 Uiso 1 1 calc R U . . .
H91C H 0.144773 0.959007 0.021362 0.102 Uiso 1 1 calc R U . . .
C92 C 0.1394(8) 0.9082(4) -0.0670(4) 0.061(3) Uani 1 1 d . . . . .
H92A H 0.117846 0.878842 -0.094526 0.092 Uiso 1 1 calc R U . . .
H92B H 0.197378 0.926500 -0.067412 0.092 Uiso 1 1 calc R U . . .
H92C H 0.101579 0.929319 -0.064171 0.092 Uiso 1 1 calc R U . . .
C93 C 0.4108(6) 0.9068(3) 0.0054(3) 0.038(2) Uani 1 1 d . . . . .
C94 C 0.4700(6) 0.8756(4) 0.0075(3) 0.049(3) Uani 1 1 d . . . . .
H94A H 0.443342 0.841581 -0.013669 0.073 Uiso 1 1 calc R U . . .
H94B H 0.479865 0.876245 0.037451 0.073 Uiso 1 1 calc R U . . .
H94C H 0.524745 0.889018 -0.000116 0.073 Uiso 1 1 calc R U . . .
C95 C 0.4514(8) 0.9607(4) 0.0370(4) 0.074(4) Uani 1 1 d . . . . .
H95A H 0.470704 0.962339 0.066576 0.111 Uiso 1 1 calc R U . . .
H95B H 0.408973 0.978862 0.038484 0.111 Uiso 1 1 calc R U . . .
H95C H 0.500510 0.975494 0.026048 0.111 Uiso 1 1 calc R U . . .
C96 C 0.3889(6) 0.9034(4) -0.0412(3) 0.051(3) Uani 1 1 d . . . . .
H96A H 0.348946 0.922583 -0.042007 0.076 Uiso 1 1 calc R U . . .
H96B H 0.362178 0.868877 -0.061064 0.076 Uiso 1 1 calc R U . . .
H96C H 0.441291 0.916669 -0.050748 0.076 Uiso 1 1 calc R U . . .
C97 C 0.1585(6) 0.7595(3) -0.1765(3) 0.035(2) Uani 1 1 d . . . . .
C98 C 0.1563(5) 0.7281(4) -0.1497(3) 0.041(2) Uani 1 1 d . . . . .
H98A H 0.212536 0.722829 -0.145406 0.062 Uiso 1 1 calc R U . . .
H98B H 0.112749 0.696276 -0.165405 0.062 Uiso 1 1 calc R U . . .
H98C H 0.142273 0.744960 -0.120765 0.062 Uiso 1 1 calc R U . . .
C99 C 0.0742(6) 0.7726(4) -0.1780(3) 0.047(3) Uani 1 1 d . . . . .
H99A H 0.026255 0.742218 -0.190584 0.071 Uiso 1 1 calc R U . . .
H99B H 0.073729 0.791764 -0.196344 0.071 Uiso 1 1 calc R U . . .
H99C H 0.068573 0.792082 -0.147846 0.071 Uiso 1 1 calc R U . . .
C100 C 0.2346(6) 0.8065(3) -0.1550(3) 0.044(2) Uani 1 1 d . . . . .
H10D H 0.243037 0.823569 -0.175343 0.066 Uiso 1 1 calc R U . . .
H10E H 0.286462 0.797704 -0.148675 0.066 Uiso 1 1 calc R U . . .
H10F H 0.222691 0.828279 -0.127388 0.066 Uiso 1 1 calc R U . . .
C101 C 0.2821(7) 0.7759(4) -0.2896(4) 0.053(3) Uani 1 1 d . . . . .
C102 C 0.1863(8) 0.7714(4) -0.2991(4) 0.067(4) Uani 1 1 d . . . . .
H10G H 0.170305 0.792732 -0.272602 0.100 Uiso 1 1 calc R U . . .
H10H H 0.152349 0.737152 -0.307219 0.100 Uiso 1 1 calc R U . . .
H10I H 0.175079 0.781622 -0.323608 0.100 Uiso 1 1 calc R U . . .
C103 C 0.3378(8) 0.8280(4) -0.2772(4) 0.066(3) Uani 1 1 d . . . . .
H10J H 0.398092 0.828540 -0.275354 0.098 Uiso 1 1 calc R U . . .
H10K H 0.328888 0.849194 -0.248478 0.098 Uiso 1 1 calc R U . . .
H10L H 0.322467 0.840079 -0.299812 0.098 Uiso 1 1 calc R U . . .
C104 C 0.3064(7) 0.7416(4) -0.3310(3) 0.055(3) Uani 1 1 d . . . . .
H10M H 0.267059 0.708263 -0.340802 0.082 Uiso 1 1 calc R U . . .
H10N H 0.365177 0.740894 -0.323783 0.082 Uiso 1 1 calc R U . . .
H10O H 0.302441 0.753842 -0.354652 0.082 Uiso 1 1 calc R U . . .
C105 C 0.2010(6) 0.6206(3) -0.2981(3) 0.036(2) Uani 1 1 d . . . . .
C106 C 0.1648(7) 0.6005(4) -0.2665(4) 0.065(3) Uani 1 1 d . . . . .
H10P H 0.201687 0.618350 -0.237293 0.097 Uiso 1 1 calc R U . . .
H10Q H 0.161361 0.565436 -0.276823 0.097 Uiso 1 1 calc R U . . .
H10R H 0.107290 0.604282 -0.264531 0.097 Uiso 1 1 calc R U . . .
C107 C 0.2897(6) 0.6142(4) -0.3043(3) 0.049(3) Uani 1 1 d . . . . .
H10S H 0.285458 0.579051 -0.316307 0.073 Uiso 1 1 calc R U . . .
H10T H 0.328850 0.630777 -0.275707 0.073 Uiso 1 1 calc R U . . .
H10U H 0.311494 0.628814 -0.324978 0.073 Uiso 1 1 calc R U . . .
C108 C 0.1429(7) 0.5946(4) -0.3434(4) 0.059(3) Uani 1 1 d . . . . .
H10V H 0.087526 0.601413 -0.341259 0.088 Uiso 1 1 calc R U . . .
H10W H 0.134135 0.558965 -0.353557 0.088 Uiso 1 1 calc R U . . .
H10X H 0.169681 0.606624 -0.364543 0.088 Uiso 1 1 calc R U . . .
C109 C 0.5873(6) 0.8718(4) -0.1342(4) 0.050(3) Uani 1 1 d . . . . .
C110 C 0.5914(7) 0.8730(4) -0.0872(4) 0.057(3) Uani 1 1 d . . . . .
H11D H 0.559514 0.840603 -0.088363 0.085 Uiso 1 1 calc R U . . .
H11E H 0.565993 0.898011 -0.069711 0.085 Uiso 1 1 calc R U . . .
H11F H 0.651306 0.881060 -0.073487 0.085 Uiso 1 1 calc R U . . .
C111 C 0.4940(7) 0.8578(4) -0.1568(4) 0.060(3) Uani 1 1 d . . . . .
H11G H 0.466778 0.882092 -0.139604 0.089 Uiso 1 1 calc R U . . .
H11H H 0.463137 0.825080 -0.158332 0.089 Uiso 1 1 calc R U . . .
H11I H 0.492269 0.857365 -0.186762 0.089 Uiso 1 1 calc R U . . .
C112 C 0.6381(8) 0.9213(4) -0.1336(4) 0.067(3) Uani 1 1 d . . . . .
H11J H 0.694321 0.932423 -0.114551 0.100 Uiso 1 1 calc R U . . .
H11K H 0.606935 0.945610 -0.122011 0.100 Uiso 1 1 calc R U . . .
H11L H 0.645669 0.917843 -0.163728 0.100 Uiso 1 1 calc R U . . .
C113 C 0.5950(7) 0.7434(4) -0.2557(3) 0.047(3) Uani 1 1 d . . . . .
C114 C 0.4995(7) 0.7255(6) -0.2589(4) 0.079(4) Uani 1 1 d . . . . .
H11M H 0.471382 0.710844 -0.290055 0.118 Uiso 1 1 calc R U . . .
H11N H 0.478578 0.753283 -0.242677 0.118 Uiso 1 1 calc R U . . .
H11O H 0.486279 0.700631 -0.245980 0.118 Uiso 1 1 calc R U . . .
C115 C 0.6247(8) 0.7895(4) -0.2655(4) 0.070(4) Uani 1 1 d . . . . .
H11P H 0.614403 0.817480 -0.242155 0.105 Uiso 1 1 calc R U . . .
H11Q H 0.592823 0.784241 -0.294125 0.105 Uiso 1 1 calc R U . . .
H11R H 0.686103 0.796600 -0.266431 0.105 Uiso 1 1 calc R U . . .
C116 C 0.6224(8) 0.7016(4) -0.2902(4) 0.065(3) Uani 1 1 d . . . . .
H11S H 0.583145 0.688591 -0.318602 0.098 Uiso 1 1 calc R U . . .
H11T H 0.620356 0.675084 -0.279615 0.098 Uiso 1 1 calc R U . . .
H11U H 0.680835 0.714821 -0.294031 0.098 Uiso 1 1 calc R U . . .
C117 C 0.7953(6) 0.8053(4) -0.1246(4) 0.046(3) Uani 1 1 d . . . . .
C118 C 0.8169(7) 0.8599(4) -0.0979(4) 0.056(3) Uani 1 1 d . . . . .
H11V H 0.878973 0.874804 -0.092904 0.084 Uiso 1 1 calc R U . . .
H11W H 0.798247 0.865484 -0.069306 0.084 Uiso 1 1 calc R U . . .
H11X H 0.787592 0.874864 -0.114043 0.084 Uiso 1 1 calc R U . . .
C119 C 0.8356(6) 0.7806(4) -0.0991(4) 0.072(4) Uani 1 1 d . . . . .
H11Y H 0.820322 0.789757 -0.069596 0.108 Uiso 1 1 calc R U . . .
H H 0.898049 0.791506 -0.096239 0.108 Uiso 1 1 calc R U . . .
HA H 0.814478 0.744772 -0.115055 0.108 Uiso 1 1 calc R U . . .
C120 C 0.8249(6) 0.7952(4) -0.1693(4) 0.060(3) Uani 1 1 d . . . . .
H12D H 0.886964 0.810243 -0.164297 0.089 Uiso 1 1 calc R U . . .
H12E H 0.795554 0.809372 -0.186287 0.089 Uiso 1 1 calc R U . . .
H12F H 0.811253 0.759532 -0.185891 0.089 Uiso 1 1 calc R U . . .
K1 K 0.86551(12) 0.97439(7) 0.15057(7) 0.0410(5) Uani 1 1 d . . . . .
O43 O 0.9924(5) 1.0683(2) 0.1882(2) 0.0519(18) Uani 1 1 d . . . . .
O44 O 1.0322(4) 0.9870(3) 0.1278(2) 0.0511(18) Uani 1 1 d . . . . .
O45 O 0.7832(5) 0.9159(3) 0.0624(3) 0.060(2) Uani 1 1 d . . . . .
O46 O 0.7490(4) 1.0052(3) 0.1084(3) 0.059(2) Uani 1 1 d . . . . .
O47 O 0.7951(5) 0.9775(3) 0.2283(2) 0.057(2) Uani 1 1 d . . . . .
O48 O 0.8663(4) 0.9014(2) 0.1848(2) 0.0486(18) Uani 1 1 d . . . . .
N5 N 0.8166(6) 1.0638(3) 0.2041(3) 0.059(3) Uani 1 1 d . . . . .
N6 N 0.9191(6) 0.8859(3) 0.0976(3) 0.052(2) Uani 1 1 d . . . . .
C121 C 0.8961(9) 1.1054(4) 0.2277(5) 0.084(4) Uani 1 1 d . . . . .
H12G H 0.921466 1.100655 0.253544 0.100 Uiso 1 1 calc R U . . .
H12H H 0.880686 1.136652 0.238852 0.100 Uiso 1 1 calc R U . . .
C122 C 0.9616(9) 1.1095(4) 0.1988(5) 0.078(4) Uani 1 1 d . . . . .
H12I H 0.935430 1.111084 0.171358 0.094 Uiso 1 1 calc R U . . .
H12J H 1.009417 1.140072 0.214537 0.094 Uiso 1 1 calc R U . . .
C123 C 1.0583(7) 1.0729(4) 0.1638(4) 0.061(3) Uani 1 1 d . . . . .
H12K H 1.103540 1.104523 0.180136 0.073 Uiso 1 1 calc R U . . .
H12L H 1.035352 1.072781 0.134942 0.073 Uiso 1 1 calc R U . . .
C124 C 1.0947(7) 1.0313(4) 0.1564(4) 0.063(3) Uani 1 1 d . . . . .
H12M H 1.146349 1.036548 0.142954 0.076 Uiso 1 1 calc R U . . .
H12N H 1.111490 1.029172 0.185064 0.076 Uiso 1 1 calc R U . . .
C125 C 1.0647(7) 0.9460(4) 0.1195(4) 0.063(3) Uani 1 1 d . . . . .
H12O H 1.073840 0.939997 0.146945 0.075 Uiso 1 1 calc R U . . .
H12P H 1.120353 0.952655 0.109578 0.075 Uiso 1 1 calc R U . . .
C126 C 1.0008(7) 0.9014(4) 0.0840(4) 0.064(3) Uani 1 1 d . . . . .
H12Q H 0.989719 0.908916 0.057569 0.077 Uiso 1 1 calc R U . . .
H12R H 1.026276 0.873730 0.075479 0.077 Uiso 1 1 calc R U . . .
C127 C 0.7645(9) 1.0766(5) 0.1731(5) 0.082(5) Uani 1 1 d . . . . .
H12S H 0.803478 1.095097 0.159375 0.098 Uiso 1 1 calc R U . . .
H12T H 0.732424 1.098415 0.190225 0.098 Uiso 1 1 calc R U . . .
C128 C 0.7020(8) 1.0321(5) 0.1371(5) 0.081(5) Uani 1 1 d . . . . .
H12U H 0.666709 1.011119 0.150151 0.097 Uiso 1 1 calc R U . . .
H12V H 0.663275 1.042597 0.120224 0.097 Uiso 1 1 calc R U . . .
C129 C 0.6951(7) 0.9695(4) 0.0690(5) 0.075(4) Uani 1 1 d . . . . .
H12W H 0.667156 0.985778 0.053209 0.090 Uiso 1 1 calc R U . . .
H12X H 0.649794 0.946477 0.075972 0.090 Uiso 1 1 calc R U . . .
C130 C 0.7468(8) 0.9417(4) 0.0403(5) 0.077(4) Uani 1 1 d . . . . .
H13A H 0.709976 0.917892 0.011757 0.093 Uiso 1 1 calc R U . . .
H13B H 0.793144 0.964864 0.033965 0.093 Uiso 1 1 calc R U . . .
C131 C 0.8209(8) 0.8826(4) 0.0338(4) 0.069(4) Uani 1 1 d . . . . .
H13C H 0.869619 0.900720 0.024461 0.083 Uiso 1 1 calc R U . . .
H13D H 0.778308 0.859253 0.007055 0.083 Uiso 1 1 calc R U . . .
C132 C 0.8520(8) 0.8546(4) 0.0590(4) 0.074(4) Uani 1 1 d . . . . .
H13E H 0.802663 0.837537 0.068759 0.089 Uiso 1 1 calc R U . . .
H13F H 0.873926 0.829112 0.038547 0.089 Uiso 1 1 calc R U . . .
C133 C 0.7654(8) 1.0528(5) 0.2362(4) 0.072(4) Uani 1 1 d . . . . .
H13G H 0.706092 1.033344 0.220585 0.087 Uiso 1 1 calc R U . . .
H13H H 0.762818 1.084168 0.258880 0.087 Uiso 1 1 calc R U . . .
C134 C 0.8007(8) 1.0249(5) 0.2588(4) 0.072(4) Uani 1 1 d . . . . .
H13I H 0.861385 1.042875 0.272807 0.086 Uiso 1 1 calc R U . . .
H13J H 0.768262 1.022143 0.282457 0.086 Uiso 1 1 calc R U . . .
C135 C 0.8200(7) 0.9480(4) 0.2485(4) 0.056(3) Uani 1 1 d . . . . .
H13K H 0.784609 0.945370 0.271060 0.067 Uiso 1 1 calc R U . . .
H13L H 0.880744 0.963166 0.263443 0.067 Uiso 1 1 calc R U . . .
C136 C 0.8092(6) 0.8985(4) 0.2147(4) 0.055(3) Uani 1 1 d . . . . .
H13M H 0.820748 0.876602 0.229134 0.066 Uiso 1 1 calc R U . . .
H13N H 0.749438 0.884336 0.198227 0.066 Uiso 1 1 calc R U . . .
C137 C 0.8611(8) 0.8538(4) 0.1519(4) 0.063(3) Uani 1 1 d . . . . .
H13O H 0.804447 0.839761 0.132147 0.076 Uiso 1 1 calc R U . . .
H13P H 0.867141 0.831189 0.166647 0.076 Uiso 1 1 calc R U . . .
C138 C 0.9295(8) 0.8581(4) 0.1255(4) 0.065(4) Uani 1 1 d . . . . .
H13Q H 0.985516 0.874734 0.145767 0.078 Uiso 1 1 calc R U . . .
H13R H 0.930080 0.824640 0.106196 0.078 Uiso 1 1 calc R U . . .
K2 K 0.82269(12) 0.98497(7) 0.67176(7) 0.0421(5) Uani 1 1 d . . . . .
O49 O 0.7819(5) 0.9504(2) 0.7401(3) 0.057(2) Uani 1 1 d . . . . .
O50 O 0.8481(5) 0.8956(3) 0.6693(3) 0.071(3) Uani 1 1 d . . . . .
O51 O 0.6755(4) 1.0070(2) 0.6467(3) 0.0504(18) Uani 1 1 d . . . . .
O52 O 0.7736(4) 0.9701(3) 0.5842(2) 0.057(2) Uani 1 1 d . . . . .
O53 O 0.8984(4) 1.0858(2) 0.7268(3) 0.0497(18) Uani 1 1 d . . . . .
O54 O 0.9962(4) 1.0334(3) 0.6726(3) 0.0546(19) Uani 1 1 d . . . . .
N7 N 0.9151(6) 0.9333(4) 0.6032(4) 0.074(3) Uani 1 1 d . . . . .
N8 N 0.7321(5) 1.0375(3) 0.7410(3) 0.052(2) Uani 1 1 d . . . . .
C139 C 0.8979(9) 0.8817(5) 0.6008(6) 0.103(6) Uani 1 1 d . . . . .
H13S H 0.935989 0.865756 0.582601 0.123 Uiso 1 1 calc R U . . .
H13T H 0.838015 0.863087 0.585639 0.123 Uiso 1 1 calc R U . . .
C140 C 0.9109(8) 0.8782(5) 0.6452(5) 0.088(5) Uani 1 1 d . . . . .
H14D H 0.904666 0.843602 0.641199 0.105 Uiso 1 1 calc R U . . .
H14E H 0.969260 0.898511 0.661767 0.105 Uiso 1 1 calc R U . . .
C141 C 0.8501(9) 0.8892(4) 0.7115(5) 0.082(5) Uani 1 1 d . . . . .
H14F H 0.848458 0.854823 0.706562 0.098 Uiso 1 1 calc R U . . .
H14G H 0.903505 0.911553 0.732328 0.098 Uiso 1 1 calc R U . . .
C142 C 0.7758(8) 0.9003(4) 0.7301(4) 0.064(3) Uani 1 1 d . . . . .
H14H H 0.722583 0.879112 0.708508 0.077 Uiso 1 1 calc R U . . .
H14I H 0.773449 0.893537 0.757322 0.077 Uiso 1 1 calc R U . . .
C143 C 0.7123(7) 0.9638(5) 0.7589(4) 0.065(3) Uani 1 1 d . . . . .
H14J H 0.703551 0.952107 0.783230 0.078 Uiso 1 1 calc R U . . .
H14K H 0.659414 0.947809 0.736171 0.078 Uiso 1 1 calc R U . . .
C144 C 0.7294(8) 1.0182(4) 0.7765(4) 0.068(3) Uani 1 1 d . . . . .
H14L H 0.684014 1.027220 0.793144 0.081 Uiso 1 1 calc R U . . .
H14M H 0.784809 1.034003 0.797353 0.081 Uiso 1 1 calc R U . . .
C145 C 0.8814(8) 0.9326(6) 0.5604(4) 0.085(5) Uani 1 1 d . . . . .
H14N H 0.892500 0.904959 0.536530 0.102 Uiso 1 1 calc R U . . .
H14O H 0.912939 0.963603 0.557991 0.102 Uiso 1 1 calc R U . . .
C146 C 0.7878(8) 0.9275(6) 0.5534(4) 0.084(5) Uani 1 1 d . . . . .
H14P H 0.767837 0.923767 0.522822 0.100 Uiso 1 1 calc R U . . .
H14Q H 0.755399 0.897835 0.557642 0.100 Uiso 1 1 calc R U . . .
C147 C 0.6928(6) 0.9757(4) 0.5719(3) 0.051(3) Uani 1 1 d . . . . .
H14R H 0.646874 0.945031 0.566332 0.061 Uiso 1 1 calc R U . . .
H14S H 0.691613 0.981947 0.544404 0.061 Uiso 1 1 calc R U . . .
C148 C 0.6782(7) 1.0177(4) 0.6083(4) 0.054(3) Uani 1 1 d . . . . .
H14T H 0.725027 1.048203 0.614549 0.065 Uiso 1 1 calc R U . . .
H14U H 0.623436 1.023067 0.599376 0.065 Uiso 1 1 calc R U . . .
C149 C 0.6393(7) 1.0392(4) 0.6781(4) 0.056(3) Uani 1 1 d . . . . .
H14V H 0.578729 1.033682 0.665979 0.067 Uiso 1 1 calc R U . . .
H14W H 0.671179 1.073981 0.684999 0.067 Uiso 1 1 calc R U . . .
C150 C 0.6451(6) 1.0285(4) 0.7198(4) 0.065(4) Uani 1 1 d . . . . .
H15D H 0.616807 1.049158 0.741186 0.078 Uiso 1 1 calc R U . . .
H15E H 0.613091 0.993552 0.712101 0.078 Uiso 1 1 calc R U . . .
C151 C 1.0075(7) 0.9590(5) 0.6163(4) 0.077(4) Uani 1 1 d . . . . .
H15F H 1.035607 0.947190 0.590510 0.092 Uiso 1 1 calc R U . . .
H15G H 1.031868 0.950456 0.639914 0.092 Uiso 1 1 calc R U . . .
C152 C 1.0281(8) 1.0143(5) 0.6326(5) 0.081(4) Uani 1 1 d . . . . .
H15H H 1.090975 1.029122 0.638095 0.097 Uiso 1 1 calc R U . . .
H15I H 1.002011 1.023270 0.609671 0.097 Uiso 1 1 calc R U . . .
C153 C 1.0145(7) 1.0855(4) 0.6884(5) 0.065(4) Uani 1 1 d . . . . .
H15J H 0.982896 1.094605 0.667231 0.079 Uiso 1 1 calc R U . . .
H15K H 1.076582 1.100829 0.691294 0.079 Uiso 1 1 calc R U . . .
C154 C 0.9883(6) 1.1035(4) 0.7320(4) 0.058(3) Uani 1 1 d . . . . .
H15L H 1.016157 1.091936 0.752365 0.070 Uiso 1 1 calc R U . . .
H15M H 1.006702 1.140045 0.745054 0.070 Uiso 1 1 calc R U . . .
C155 C 0.8729(7) 1.1007(4) 0.7680(4) 0.060(3) Uani 1 1 d . . . . .
H15N H 0.900540 1.136456 0.784820 0.072 Uiso 1 1 calc R U . . .
H15O H 0.891087 1.082788 0.785193 0.072 Uiso 1 1 calc R U . . .
C156 C 0.7776(7) 1.0903(4) 0.7615(4) 0.063(3) Uani 1 1 d . . . . .
H15P H 0.760905 1.104637 0.790563 0.075 Uiso 1 1 calc R U . . .
H15Q H 0.759897 1.106604 0.742572 0.075 Uiso 1 1 calc R U . . .
K3 K 0.30287(12) 0.43947(7) 0.30602(8) 0.0420(5) Uani 1 1 d . . . . .
O55 O 0.3945(4) 0.5398(2) 0.3448(3) 0.059(2) Uani 1 1 d . . . . .
O56 O 0.2200(4) 0.5108(2) 0.3063(2) 0.0504(18) Uani 1 1 d . . . . .
O57 O 0.3361(7) 0.4222(3) 0.3852(3) 0.080(3) Uani 1 1 d . . . . .
O58 O 0.1687(6) 0.3817(3) 0.3319(3) 0.080(3) Uani 1 1 d . . . . .
O59 O 0.4279(4) 0.4046(2) 0.2621(3) 0.054(2) Uani 1 1 d . . . . .
O60 O 0.2635(5) 0.3820(3) 0.2132(3) 0.056(2) Uani 1 1 d . . . . .
N9 N 0.4830(6) 0.4692(3) 0.3565(4) 0.071(3) Uani 1 1 d . . . . .
N10 N 0.1208(6) 0.4065(3) 0.2564(4) 0.065(3) Uani 1 1 d . . . . .
C157 C 0.5328(7) 0.4394(5) 0.3293(5) 0.084(5) Uani 1 1 d . . . . .
H15R H 0.518484 0.406796 0.331567 0.101 Uiso 1 1 calc R U . . .
H15S H 0.594569 0.455795 0.341466 0.101 Uiso 1 1 calc R U . . .
C158 C 0.5156(7) 0.4315(4) 0.2799(5) 0.080(5) Uani 1 1 d . . . . .
H15T H 0.528322 0.463787 0.277096 0.096 Uiso 1 1 calc R U . . .
H15U H 0.552886 0.412982 0.263549 0.096 Uiso 1 1 calc R U . . .
C159 C 0.4120(8) 0.3868(5) 0.2154(4) 0.067(4) Uani 1 1 d . . . . .
H15V H 0.451701 0.367587 0.203357 0.081 Uiso 1 1 calc R U . . .
H15W H 0.421531 0.414829 0.205886 0.081 Uiso 1 1 calc R U . . .
C160 C 0.3214(7) 0.3549(4) 0.1984(4) 0.063(3) Uani 1 1 d . . . . .
H16D H 0.310766 0.340556 0.165578 0.076 Uiso 1 1 calc R U . . .
H16E H 0.311981 0.327389 0.208599 0.076 Uiso 1 1 calc R U . . .
C161 C 0.1774(7) 0.3528(4) 0.1956(4) 0.069(4) Uani 1 1 d . . . . .
H16F H 0.162685 0.326770 0.207532 0.082 Uiso 1 1 calc R U . . .
H16G H 0.169186 0.336680 0.162904 0.082 Uiso 1 1 calc R U . . .
C162 C 0.1214(8) 0.3860(5) 0.2085(5) 0.088(5) Uani 1 1 d . . . . .
H16H H 0.141110 0.413619 0.198928 0.106 Uiso 1 1 calc R U . . .
H16I H 0.062030 0.367339 0.192574 0.106 Uiso 1 1 calc R U . . .
C163 C 0.5214(7) 0.5213(4) 0.3633(5) 0.089(5) Uani 1 1 d . . . . .
H16J H 0.535198 0.522749 0.334910 0.107 Uiso 1 1 calc R U . . .
H16K H 0.575707 0.534849 0.384912 0.107 Uiso 1 1 calc R U . . .
C164 C 0.4626(7) 0.5536(4) 0.3800(5) 0.077(4) Uani 1 1 d . . . . .
H16L H 0.440332 0.548456 0.405629 0.093 Uiso 1 1 calc R U . . .
H16M H 0.494578 0.588859 0.389508 0.093 Uiso 1 1 calc R U . . .
C165 C 0.3437(7) 0.5731(3) 0.3556(4) 0.059(3) Uani 1 1 d . . . . .
H16N H 0.380141 0.607416 0.364375 0.070 Uiso 1 1 calc R U . . .
H16O H 0.315249 0.570863 0.380608 0.070 Uiso 1 1 calc R U . . .
C166 C 0.2774(7) 0.5586(4) 0.3148(4) 0.066(4) Uani 1 1 d . . . . .
H16P H 0.245075 0.583156 0.319665 0.080 Uiso 1 1 calc R U . . .
H16Q H 0.305834 0.557482 0.289082 0.080 Uiso 1 1 calc R U . . .
C167 C 0.1550(7) 0.4956(4) 0.2700(4) 0.069(4) Uani 1 1 d . . . . .
H16R H 0.179366 0.488380 0.242530 0.083 Uiso 1 1 calc R U . . .
H16S H 0.128430 0.522332 0.273004 0.083 Uiso 1 1 calc R U . . .
C168 C 0.0872(7) 0.4497(4) 0.2670(4) 0.066(4) Uani 1 1 d . . . . .
H16T H 0.066738 0.456193 0.295507 0.080 Uiso 1 1 calc R U . . .
H16U H 0.037733 0.442113 0.243712 0.080 Uiso 1 1 calc R U . . .
C169 C 0.4838(10) 0.4640(5) 0.3992(5) 0.091(5) Uani 1 1 d . . . . .
H16V H 0.541431 0.463440 0.410226 0.110 Uiso 1 1 calc R U . . .
H16W H 0.471065 0.492574 0.421123 0.110 Uiso 1 1 calc R U . . .
C170 C 0.4204(10) 0.4187(5) 0.3942(5) 0.093(5) Uani 1 1 d . . . . .
H17A H 0.428783 0.390649 0.369593 0.111 Uiso 1 1 calc R U . . .
H17B H 0.427838 0.412659 0.421681 0.111 Uiso 1 1 calc R U . . .
C171 C 0.2736(11) 0.3816(5) 0.3866(5) 0.106(6) Uani 1 1 d . . . . .
H17C H 0.283224 0.380164 0.416125 0.127 Uiso 1 1 calc R U . . .
H17D H 0.277451 0.350490 0.364072 0.127 Uiso 1 1 calc R U . . .
C172 C 0.1902(11) 0.3878(5) 0.3778(5) 0.093(5) Uani 1 1 d . U . . .
H17E H 0.189818 0.421112 0.397664 0.112 Uiso 1 1 calc R U . . .
H17F H 0.146472 0.363278 0.383925 0.112 Uiso 1 1 calc R U . . .
C173 C 0.0852(9) 0.3819(6) 0.3191(7) 0.103(6) Uani 1 1 d . . . . .
H17G H 0.078353 0.414937 0.334945 0.124 Uiso 1 1 calc R U . . .
H17H H 0.043382 0.357638 0.326561 0.124 Uiso 1 1 calc R U . . .
C174 C 0.0696(8) 0.3689(5) 0.2707(6) 0.093(5) Uani 1 1 d . . . . .
H17I H 0.008010 0.363631 0.260746 0.111 Uiso 1 1 calc R U . . .
H17J H 0.082316 0.337364 0.255758 0.111 Uiso 1 1 calc R U . . .
K4 K 0.68124(14) 0.57247(7) 0.20593(8) 0.0462(5) Uani 1 1 d . . . . .
O61 O 0.8545(5) 0.6346(3) 0.2476(3) 0.074(3) Uani 1 1 d . . . . .
O62 O 0.7926(7) 0.6109(3) 0.1580(3) 0.079(3) Uani 1 1 d . . . . .
O63 O 0.6654(5) 0.4763(2) 0.1540(3) 0.060(2) Uani 1 1 d . . . . .
O64 O 0.6874(5) 0.5074(2) 0.2478(3) 0.055(2) Uani 1 1 d . . . . .
O65 O 0.5143(5) 0.5628(3) 0.1664(3) 0.089(3) Uani 1 1 d . . . . .
O66 O 0.5704(5) 0.6089(3) 0.2591(3) 0.068(2) Uani 1 1 d . . . . .
N11 N 0.7330(6) 0.6139(3) 0.3050(3) 0.062(3) Uani 1 1 d . . . . .
N12 N 0.6303(8) 0.5377(4) 0.1076(4) 0.085(4) Uani 1 1 d . . . . .
C175 C 0.8239(10) 0.6408(5) 0.3180(5) 0.093(5) Uani 1 1 d . . . . .
H17K H 0.856625 0.617114 0.317096 0.112 Uiso 1 1 calc R U . . .
H17L H 0.834367 0.664539 0.349169 0.112 Uiso 1 1 calc R U . . .
C176 C 0.8585(8) 0.6681(5) 0.2910(5) 0.084(4) Uani 1 1 d . . . . .
H17M H 0.824743 0.690872 0.290132 0.101 Uiso 1 1 calc R U . . .
H17N H 0.918677 0.687987 0.304346 0.101 Uiso 1 1 calc R U . . .
C177 C 0.8973(9) 0.6593(5) 0.2225(5) 0.089(5) Uani 1 1 d . . . . .
H17O H 0.959811 0.671118 0.233819 0.107 Uiso 1 1 calc R U . . .
H17P H 0.877043 0.688194 0.225013 0.107 Uiso 1 1 calc R U . . .
C178 C 0.8790(11) 0.6243(5) 0.1752(6) 0.096(5) Uani 1 1 d . . . . .
H17Q H 0.912933 0.639969 0.157798 0.115 Uiso 1 1 calc R U . . .
H17R H 0.895938 0.594494 0.173089 0.115 Uiso 1 1 calc R U . . .
C179 C 0.7761(11) 0.5881(6) 0.1100(5) 0.098(5) Uani 1 1 d . U . . .
H17S H 0.797069 0.558683 0.100092 0.118 Uiso 1 1 calc R U . . .
H17T H 0.806418 0.611580 0.097830 0.118 Uiso 1 1 calc R U . . .
C180 C 0.6836(13) 0.5737(5) 0.0943(6) 0.114(6) Uani 1 1 d . . . . .
H18D H 0.664572 0.603830 0.104700 0.137 Uiso 1 1 calc R U . . .
H18E H 0.673124 0.560629 0.061515 0.137 Uiso 1 1 calc R U . . .
C181 C 0.6808(9) 0.6467(4) 0.3219(4) 0.078(4) Uani 1 1 d . . . . .
H18F H 0.701188 0.675972 0.314529 0.093 Uiso 1 1 calc R U . . .
H18G H 0.690719 0.658294 0.354545 0.093 Uiso 1 1 calc R U . . .
C182 C 0.5847(8) 0.6249(5) 0.3046(5) 0.074(4) Uani 1 1 d . . . . .
H18H H 0.561895 0.596921 0.313306 0.089 Uiso 1 1 calc R U . . .
H18I H 0.555167 0.650143 0.317372 0.089 Uiso 1 1 calc R U . . .
C183 C 0.4797(8) 0.5837(5) 0.2396(6) 0.094(6) Uani 1 1 d . . . . .
H18J H 0.443287 0.599623 0.259220 0.112 Uiso 1 1 calc R U . . .
H18K H 0.465795 0.548781 0.235940 0.112 Uiso 1 1 calc R U . . .
C184 C 0.4633(10) 0.5871(6) 0.1948(6) 0.101(5) Uani 1 1 d . U . . .
H18L H 0.401916 0.571460 0.181300 0.122 Uiso 1 1 calc R U . . .
H18M H 0.478042 0.622152 0.198622 0.122 Uiso 1 1 calc R U . . .
C185 C 0.5068(11) 0.5682(6) 0.1250(5) 0.111(6) Uani 1 1 d . . . . .
H18N H 0.540399 0.601785 0.128785 0.133 Uiso 1 1 calc R U . . .
H18O H 0.446144 0.563223 0.113450 0.133 Uiso 1 1 calc R U . . .
C186 C 0.5398(11) 0.5311(6) 0.0938(5) 0.097(5) Uani 1 1 d . . . . .
H18P H 0.506137 0.497933 0.090850 0.117 Uiso 1 1 calc R U . . .
H18Q H 0.531400 0.532839 0.064363 0.117 Uiso 1 1 calc R U . . .
C187 C 0.7129(9) 0.5711(5) 0.3179(4) 0.074(4) Uani 1 1 d . . . . .
H18R H 0.650230 0.559989 0.316581 0.089 Uiso 1 1 calc R U . . .
H18S H 0.741019 0.581843 0.349029 0.089 Uiso 1 1 calc R U . . .
C188 C 0.7405(8) 0.5279(4) 0.2895(4) 0.071(4) Uani 1 1 d . . . . .
H18T H 0.801158 0.539056 0.286650 0.085 Uiso 1 1 calc R U . . .
H18U H 0.734837 0.503154 0.302904 0.085 Uiso 1 1 calc R U . . .
C189 C 0.7046(7) 0.4630(4) 0.2170(5) 0.066(4) Uani 1 1 d . . . . .
H18V H 0.764568 0.471548 0.212355 0.080 Uiso 1 1 calc R U . . .
H18W H 0.697718 0.437937 0.230185 0.080 Uiso 1 1 calc R U . . .
C190 C 0.6462(8) 0.4422(4) 0.1742(5) 0.067(4) Uani 1 1 d . . . . .
H19D H 0.654099 0.410370 0.155153 0.081 Uiso 1 1 calc R U . . .
H19E H 0.586003 0.436257 0.178633 0.081 Uiso 1 1 calc R U . . .
C191 C 0.6154(10) 0.4555(4) 0.1104(5) 0.083(4) Uani 1 1 d . . . . .
H19F H 0.554359 0.452631 0.112184 0.100 Uiso 1 1 calc R U . . .
H19G H 0.620408 0.422062 0.094305 0.100 Uiso 1 1 calc R U . . .
C192 C 0.6467(11) 0.4880(4) 0.0856(4) 0.088(5) Uani 1 1 d . . . . .
H19H H 0.616311 0.471877 0.054423 0.106 Uiso 1 1 calc R U . . .
H19I H 0.708801 0.492881 0.085676 0.106 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
U1 U2 3.3672(5) . ?
U1 O2 2.149(6) . ?
U1 O6 2.168(5) . ?
U1 O10 2.207(6) . ?
U1 N1 2.315(8) . ?
U1 N2 1.950(7) . ?
U2 O1 1.845(6) . ?
U2 O14 2.216(6) . ?
U2 O18 2.264(6) . ?
U2 N1 1.892(8) . ?
U2 N2 2.251(7) . ?
Si1 O2 1.618(6) . ?
Si1 O3 1.628(6) . ?
Si1 O4 1.629(6) . ?
Si1 O5 1.637(6) . ?
Si2 O6 1.590(6) . ?
Si2 O7 1.633(6) . ?
Si2 O8 1.634(6) . ?
Si2 O9 1.639(6) . ?
Si3 O10 1.588(6) . ?
Si3 O11 1.637(6) . ?
Si3 O12 1.649(6) . ?
Si3 O13 1.649(7) . ?
Si4 O14 1.569(6) . ?
Si4 O15 1.655(6) . ?
Si4 O16 1.620(7) . ?
Si4 O17 1.633(7) . ?
Si5 O18 1.578(6) . ?
Si5 O19 1.650(7) . ?
Si5 O20 1.641(6) . ?
Si5 O21 1.630(7) . ?
O3 C1 1.433(10) . ?
O4 C5 1.419(10) . ?
O5 C9 1.435(10) . ?
O7 C13 1.433(10) . ?
O8 C17 1.441(11) . ?
O9 C21 1.428(9) . ?
O11 C25 1.447(11) . ?
O12 C29 1.441(10) . ?
O13 C33 1.440(12) . ?
O15 C37 1.423(12) . ?
O16 C41 1.415(11) . ?
O17 C45 1.435(12) . ?
O19 C49 1.422(13) . ?
O20 C53 1.431(12) . ?
O21 C57 1.432(11) . ?
C1 C2 1.531(12) . ?
C1 C3 1.532(11) . ?
C1 C4 1.535(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.513(12) . ?
C5 C7 1.522(12) . ?
C5 C8 1.510(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.485(15) . ?
C9 C11 1.520(15) . ?
C9 C12 1.513(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.517(12) . ?
C13 C15 1.525(10) . ?
C13 C16 1.529(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.482(17) . ?
C17 C19 1.495(15) . ?
C17 C20 1.476(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.495(14) . ?
C21 C23 1.505(14) . ?
C21 C24 1.521(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.502(16) . ?
C25 C27 1.533(15) . ?
C25 C28 1.513(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.509(13) . ?
C29 C31 1.523(13) . ?
C29 C32 1.512(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.529(14) . ?
C33 C35 1.515(15) . ?
C33 C36 1.495(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.528(14) . ?
C37 C39 1.533(13) . ?
C37 C40 1.517(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.528(17) . ?
C41 C43 1.531(14) . ?
C41 C44 1.500(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.550(13) . ?
C45 C47 1.525(15) . ?
C45 C48 1.506(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.520(16) . ?
C49 C51 1.534(15) . ?
C49 C52 1.503(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.546(16) . ?
C53 C55 1.509(14) . ?
C53 C56 1.524(14) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.445(17) . ?
C57 C59 1.502(15) . ?
C57 C60 1.470(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
U3 U4 3.3619(5) . ?
U3 O23 2.162(6) . ?
U3 O27 2.202(6) . ?
U3 O31 2.178(5) . ?
U3 N3 1.966(7) . ?
U3 N4 2.261(7) . ?
U4 O22 1.834(6) . ?
U4 O35 2.222(6) . ?
U4 O39 2.250(6) . ?
U4 N3 2.253(7) . ?
U4 N4 1.892(7) . ?
Si6 O23 1.606(6) . ?
Si6 O24 1.649(6) . ?
Si6 O25 1.624(6) . ?
Si6 O26 1.641(6) . ?
Si7 O27 1.610(6) . ?
Si7 O28 1.632(7) . ?
Si7 O29 1.636(6) . ?
Si7 O30 1.630(6) . ?
Si8 O31 1.580(6) . ?
Si8 O32 1.635(7) . ?
Si8 O33 1.641(5) . ?
Si8 O34 1.632(6) . ?
Si9 O35 1.574(6) . ?
Si9 O36 1.639(6) . ?
Si9 O37 1.640(6) . ?
Si9 O38 1.629(7) . ?
Si10 O39 1.571(6) . ?
Si10 O40 1.650(6) . ?
Si10 O41 1.634(7) . ?
Si10 O42 1.645(6) . ?
O24 C61 1.411(10) . ?
O25 C65 1.446(10) . ?
O26 C69 1.448(10) . ?
O28 C73 1.455(12) . ?
O29 C77 1.458(11) . ?
O30 C81 1.453(10) . ?
O32 C85 1.448(11) . ?
O33 C89 1.440(9) . ?
O34 C93 1.424(10) . ?
O36 C97 1.405(11) . ?
O37 C101 1.421(11) . ?
O38 C105 1.427(10) . ?
O40 C109 1.431(11) . ?
O41 C113 1.427(11) . ?
O42 C117 1.424(10) . ?
C61 C62 1.512(12) . ?
C61 C63 1.519(13) . ?
C61 C64 1.531(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.518(14) . ?
C65 C67 1.530(12) . ?
C65 C68 1.518(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.518(12) . ?
C69 C71 1.497(13) . ?
C69 C72 1.524(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.528(14) . ?
C73 C75 1.510(13) . ?
C73 C76 1.540(14) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.506(13) . ?
C77 C79 1.504(18) . ?
C77 C80 1.503(15) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.498(14) . ?
C81 C83 1.506(13) . ?
C81 C84 1.506(14) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.521(13) . ?
C85 C87 1.492(16) . ?
C85 C88 1.459(16) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.532(14) . ?
C89 C91 1.519(14) . ?
C89 C92 1.522(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.522(11) . ?
C93 C95 1.532(14) . ?
C93 C96 1.508(13) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.510(12) . ?
C97 C99 1.527(11) . ?
C97 C100 1.537(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 C102 1.539(15) . ?
C101 C103 1.509(15) . ?
C101 C104 1.536(14) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 C106 1.475(13) . ?
C105 C107 1.530(11) . ?
C105 C108 1.523(13) . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C109 C110 1.528(14) . ?
C109 C111 1.531(14) . ?
C109 C112 1.524(13) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C113 C114 1.507(15) . ?
C113 C115 1.522(14) . ?
C113 C116 1.556(15) . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 0.9800 . ?
C116 H11S 0.9800 . ?
C116 H11T 0.9800 . ?
C116 H11U 0.9800 . ?
C117 C118 1.507(13) . ?
C117 C119 1.518(13) . ?
C117 C120 1.533(14) . ?
C118 H11V 0.9800 . ?
C118 H11W 0.9800 . ?
C118 H11X 0.9800 . ?
C119 H11Y 0.9800 . ?
C119 H 0.9800 . ?
C119 HA 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
K1 O43 2.859(7) . ?
K1 O44 2.856(7) . ?
K1 O45 2.813(8) . ?
K1 O46 2.797(7) . ?
K1 O47 2.866(8) . ?
K1 O48 2.824(6) . ?
K1 N5 2.995(9) . ?
K1 N6 3.011(8) . ?
O43 C122 1.402(12) . ?
O43 C123 1.403(12) . ?
O44 C124 1.420(13) . ?
O44 C125 1.418(12) . ?
O45 C130 1.437(12) . ?
O45 C131 1.415(14) . ?
O46 C128 1.419(13) . ?
O46 C129 1.409(14) . ?
O47 C134 1.403(13) . ?
O47 C135 1.406(10) . ?
O48 C136 1.416(12) . ?
O48 C137 1.441(12) . ?
N5 C121 1.493(16) . ?
N5 C127 1.491(14) . ?
N5 C133 1.479(14) . ?
N6 C126 1.464(14) . ?
N6 C132 1.461(14) . ?
N6 C138 1.475(14) . ?
C121 H12G 0.9900 . ?
C121 H12H 0.9900 . ?
C121 C122 1.498(17) . ?
C122 H12I 0.9900 . ?
C122 H12J 0.9900 . ?
C123 H12K 0.9900 . ?
C123 H12L 0.9900 . ?
C123 C124 1.476(15) . ?
C124 H12M 0.9900 . ?
C124 H12N 0.9900 . ?
C125 H12O 0.9900 . ?
C125 H12P 0.9900 . ?
C125 C126 1.509(15) . ?
C126 H12Q 0.9900 . ?
C126 H12R 0.9900 . ?
C127 H12S 0.9900 . ?
C127 H12T 0.9900 . ?
C127 C128 1.506(18) . ?
C128 H12U 0.9900 . ?
C128 H12V 0.9900 . ?
C129 H12W 0.9900 . ?
C129 H12X 0.9900 . ?
C129 C130 1.490(18) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C131 C132 1.519(16) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C133 H13G 0.9900 . ?
C133 H13H 0.9900 . ?
C133 C134 1.495(15) . ?
C134 H13I 0.9900 . ?
C134 H13J 0.9900 . ?
C135 H13K 0.9900 . ?
C135 H13L 0.9900 . ?
C135 C136 1.472(15) . ?
C136 H13M 0.9900 . ?
C136 H13N 0.9900 . ?
C137 H13O 0.9900 . ?
C137 H13P 0.9900 . ?
C137 C138 1.478(16) . ?
C138 H13Q 0.9900 . ?
C138 H13R 0.9900 . ?
K2 O49 2.861(8) . ?
K2 O50 2.819(7) . ?
K2 O51 2.793(6) . ?
K2 O52 2.770(8) . ?
K2 O53 2.833(7) . ?
K2 O54 2.855(7) . ?
K2 N7 2.998(10) . ?
K2 N8 2.999(9) . ?
O49 C142 1.412(11) . ?
O49 C143 1.414(13) . ?
O50 C140 1.434(15) . ?
O50 C141 1.467(15) . ?
O51 C148 1.413(11) . ?
O51 C149 1.425(12) . ?
O52 C146 1.413(14) . ?
O52 C147 1.420(11) . ?
O53 C154 1.411(11) . ?
O53 C155 1.397(13) . ?
O54 C152 1.429(14) . ?
O54 C153 1.422(12) . ?
N7 C139 1.494(18) . ?
N7 C145 1.462(16) . ?
N7 C151 1.472(15) . ?
N8 C144 1.480(14) . ?
N8 C150 1.452(13) . ?
N8 C156 1.466(13) . ?
C139 H13S 0.9900 . ?
C139 H13T 0.9900 . ?
C139 C140 1.503(19) . ?
C140 H14D 0.9900 . ?
C140 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C141 H14G 0.9900 . ?
C141 C142 1.461(17) . ?
C142 H14H 0.9900 . ?
C142 H14I 0.9900 . ?
C143 H14J 0.9900 . ?
C143 H14K 0.9900 . ?
C143 C144 1.488(15) . ?
C144 H14L 0.9900 . ?
C144 H14M 0.9900 . ?
C145 H14N 0.9900 . ?
C145 H14O 0.9900 . ?
C145 C146 1.493(15) . ?
C146 H14P 0.9900 . ?
C146 H14Q 0.9900 . ?
C147 H14R 0.9900 . ?
C147 H14S 0.9900 . ?
C147 C148 1.490(15) . ?
C148 H14T 0.9900 . ?
C148 H14U 0.9900 . ?
C149 H14V 0.9900 . ?
C149 H14W 0.9900 . ?
C149 C150 1.518(15) . ?
C150 H15D 0.9900 . ?
C150 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C151 H15G 0.9900 . ?
C151 C152 1.506(17) . ?
C152 H15H 0.9900 . ?
C152 H15I 0.9900 . ?
C153 H15J 0.9900 . ?
C153 H15K 0.9900 . ?
C153 C154 1.479(16) . ?
C154 H15L 0.9900 . ?
C154 H15M 0.9900 . ?
C155 H15N 0.9900 . ?
C155 H15O 0.9900 . ?
C155 C156 1.495(14) . ?
C156 H15P 0.9900 . ?
C156 H15Q 0.9900 . ?
K3 O55 2.803(7) . ?
K3 O56 2.820(6) . ?
K3 O57 2.873(9) . ?
K3 O58 2.847(9) . ?
K3 O59 2.795(7) . ?
K3 O60 2.848(8) . ?
K3 N9 3.022(10) . ?
K3 N10 3.026(9) . ?
O55 C164 1.409(13) . ?
O55 C165 1.428(11) . ?
O56 C166 1.440(11) . ?
O56 C167 1.393(13) . ?
O57 C170 1.426(16) . ?
O57 C171 1.413(15) . ?
O58 C172 1.455(16) . ?
O58 C173 1.400(16) . ?
O59 C158 1.424(13) . ?
O59 C159 1.410(12) . ?
O60 C160 1.406(10) . ?
O60 C161 1.416(13) . ?
N9 C157 1.474(14) . ?
N9 C163 1.479(15) . ?
N9 C169 1.468(17) . ?
N10 C162 1.474(16) . ?
N10 C168 1.484(12) . ?
N10 C174 1.485(18) . ?
C157 H15R 0.9900 . ?
C157 H15S 0.9900 . ?
C157 C158 1.548(18) . ?
C158 H15T 0.9900 . ?
C158 H15U 0.9900 . ?
C159 H15V 0.9900 . ?
C159 H15W 0.9900 . ?
C159 C160 1.495(16) . ?
C160 H16D 0.9900 . ?
C160 H16E 0.9900 . ?
C161 H16F 0.9900 . ?
C161 H16G 0.9900 . ?
C161 C162 1.499(13) . ?
C162 H16H 0.9900 . ?
C162 H16I 0.9900 . ?
C163 H16J 0.9900 . ?
C163 H16K 0.9900 . ?
C163 C164 1.531(15) . ?
C164 H16L 0.9900 . ?
C164 H16M 0.9900 . ?
C165 H16N 0.9900 . ?
C165 H16O 0.9900 . ?
C165 C166 1.514(15) . ?
C166 H16P 0.9900 . ?
C166 H16Q 0.9900 . ?
C167 H16R 0.9900 . ?
C167 H16S 0.9900 . ?
C167 C168 1.520(16) . ?
C168 H16T 0.9900 . ?
C168 H16U 0.9900 . ?
C169 H16V 0.9900 . ?
C169 H16W 0.9900 . ?
C169 C170 1.45(2) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C171 C172 1.45(2) . ?
C172 H17E 0.9900 . ?
C172 H17F 0.9900 . ?
C173 H17G 0.9900 . ?
C173 H17H 0.9900 . ?
C173 C174 1.48(2) . ?
C174 H17I 0.9900 . ?
C174 H17J 0.9900 . ?
K4 O61 2.900(9) . ?
K4 O62 2.810(9) . ?
K4 O63 2.739(7) . ?
K4 O64 2.799(7) . ?
K4 O65 2.832(8) . ?
K4 O66 2.767(8) . ?
K4 N11 3.005(11) . ?
K4 N12 2.995(12) . ?
O61 C176 1.411(16) . ?
O61 C177 1.419(15) . ?
O62 C178 1.385(17) . ?
O62 C179 1.449(16) . ?
O63 C190 1.407(12) . ?
O63 C191 1.430(14) . ?
O64 C188 1.401(13) . ?
O64 C189 1.476(12) . ?
O65 C184 1.428(16) . ?
O65 C185 1.430(16) . ?
O66 C182 1.378(14) . ?
O66 C183 1.465(14) . ?
N11 C175 1.458(17) . ?
N11 C181 1.457(14) . ?
N11 C187 1.478(14) . ?
N12 C180 1.446(18) . ?
N12 C186 1.458(18) . ?
N12 C192 1.522(15) . ?
C175 H17K 0.9900 . ?
C175 H17L 0.9900 . ?
C175 C176 1.476(18) . ?
C176 H17M 0.9900 . ?
C176 H17N 0.9900 . ?
C177 H17O 0.9900 . ?
C177 H17P 0.9900 . ?
C177 C178 1.491(19) . ?
C178 H17Q 0.9900 . ?
C178 H17R 0.9900 . ?
C179 H17S 0.9900 . ?
C179 H17T 0.9900 . ?
C179 C180 1.46(2) . ?
C180 H18D 0.9900 . ?
C180 H18E 0.9900 . ?
C181 H18F 0.9900 . ?
C181 H18G 0.9900 . ?
C181 C182 1.523(17) . ?
C182 H18H 0.9900 . ?
C182 H18I 0.9900 . ?
C183 H18J 0.9900 . ?
C183 H18K 0.9900 . ?
C183 C184 1.52(2) . ?
C184 H18L 0.9900 . ?
C184 H18M 0.9900 . ?
C185 H18N 0.9900 . ?
C185 H18O 0.9900 . ?
C185 C186 1.471(19) . ?
C186 H18P 0.9900 . ?
C186 H18Q 0.9900 . ?
C187 H18R 0.9900 . ?
C187 H18S 0.9900 . ?
C187 C188 1.508(16) . ?
C188 H18T 0.9900 . ?
C188 H18U 0.9900 . ?
C189 H18V 0.9900 . ?
C189 H18W 0.9900 . ?
C189 C190 1.468(16) . ?
C190 H19D 0.9900 . ?
C190 H19E 0.9900 . ?
C191 H19F 0.9900 . ?
C191 H19G 0.9900 . ?
C191 C192 1.516(17) . ?
C192 H19H 0.9900 . ?
C192 H19I 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 U2 100.98(15) . . ?
O2 U1 O6 97.3(2) . . ?
O2 U1 O10 106.6(2) . . ?
O2 U1 N1 99.0(2) . . ?
O6 U1 U2 125.42(16) . . ?
O6 U1 O10 88.0(2) . . ?
O6 U1 N1 93.9(2) . . ?
O10 U1 U2 133.11(16) . . ?
O10 U1 N1 153.9(3) . . ?
N1 U1 U2 32.70(18) . . ?
N2 U1 U2 39.9(2) . . ?
N2 U1 O2 98.1(3) . . ?
N2 U1 O6 161.0(3) . . ?
N2 U1 O10 98.3(3) . . ?
N2 U1 N1 72.6(3) . . ?
O1 U2 U1 129.7(2) . . ?
O1 U2 O14 91.8(2) . . ?
O1 U2 O18 90.1(3) . . ?
O1 U2 N1 170.4(3) . . ?
O1 U2 N2 96.0(3) . . ?
O14 U2 U1 102.53(16) . . ?
O14 U2 O18 110.3(2) . . ?
O14 U2 N2 105.4(3) . . ?
O18 U2 U1 127.11(16) . . ?
N1 U2 U1 41.4(2) . . ?
N1 U2 O14 94.1(3) . . ?
N1 U2 O18 94.9(3) . . ?
N1 U2 N2 75.1(3) . . ?
N2 U2 U1 33.76(18) . . ?
N2 U2 O18 143.6(2) . . ?
O2 Si1 O3 113.2(3) . . ?
O2 Si1 O4 108.0(3) . . ?
O2 Si1 O5 115.5(3) . . ?
O3 Si1 O4 110.6(3) . . ?
O3 Si1 O5 104.5(3) . . ?
O4 Si1 O5 104.7(3) . . ?
O6 Si2 O7 112.4(3) . . ?
O6 Si2 O8 115.0(3) . . ?
O6 Si2 O9 107.2(3) . . ?
O7 Si2 O8 106.0(3) . . ?
O7 Si2 O9 110.2(3) . . ?
O8 Si2 O9 105.7(3) . . ?
O10 Si3 O11 109.4(3) . . ?
O10 Si3 O12 114.1(3) . . ?
O10 Si3 O13 111.8(4) . . ?
O11 Si3 O12 105.9(3) . . ?
O11 Si3 O13 110.6(3) . . ?
O12 Si3 O13 104.9(3) . . ?
O14 Si4 O15 114.1(4) . . ?
O14 Si4 O16 116.4(3) . . ?
O14 Si4 O17 108.1(4) . . ?
O16 Si4 O15 102.4(4) . . ?
O16 Si4 O17 105.2(4) . . ?
O17 Si4 O15 110.3(3) . . ?
O18 Si5 O19 116.1(4) . . ?
O18 Si5 O20 114.8(3) . . ?
O18 Si5 O21 108.4(3) . . ?
O20 Si5 O19 103.8(3) . . ?
O21 Si5 O19 104.5(4) . . ?
O21 Si5 O20 108.6(4) . . ?
Si1 O2 U1 173.1(4) . . ?
C1 O3 Si1 130.9(5) . . ?
C5 O4 Si1 130.7(5) . . ?
C9 O5 Si1 130.7(6) . . ?
Si2 O6 U1 172.0(4) . . ?
C13 O7 Si2 130.2(6) . . ?
C17 O8 Si2 129.5(6) . . ?
C21 O9 Si2 131.9(6) . . ?
Si3 O10 U1 174.8(4) . . ?
C25 O11 Si3 133.1(6) . . ?
C29 O12 Si3 129.4(6) . . ?
C33 O13 Si3 128.0(6) . . ?
Si4 O14 U2 171.3(4) . . ?
C37 O15 Si4 129.1(6) . . ?
C41 O16 Si4 133.6(7) . . ?
C45 O17 Si4 131.4(6) . . ?
Si5 O18 U2 169.2(4) . . ?
C49 O19 Si5 130.8(6) . . ?
C53 O20 Si5 130.4(6) . . ?
C57 O21 Si5 132.5(7) . . ?
U2 N1 U1 105.9(3) . . ?
U1 N2 U2 106.3(3) . . ?
O3 C1 C2 108.7(7) . . ?
O3 C1 C3 105.8(7) . . ?
O3 C1 C4 112.2(7) . . ?
C2 C1 C3 110.0(8) . . ?
C2 C1 C4 110.6(7) . . ?
C3 C1 C4 109.4(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 112.1(8) . . ?
O4 C5 C7 106.4(7) . . ?
O4 C5 C8 109.1(8) . . ?
C6 C5 C7 107.9(8) . . ?
C8 C5 C6 110.2(8) . . ?
C8 C5 C7 111.0(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C10 106.8(9) . . ?
O5 C9 C11 112.3(8) . . ?
O5 C9 C12 108.5(9) . . ?
C10 C9 C11 110.9(10) . . ?
C10 C9 C12 109.1(10) . . ?
C12 C9 C11 109.2(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 C14 111.0(7) . . ?
O7 C13 C15 108.8(6) . . ?
O7 C13 C16 105.0(7) . . ?
C14 C13 C15 110.6(8) . . ?
C14 C13 C16 111.4(7) . . ?
C15 C13 C16 109.9(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C17 C18 109.7(9) . . ?
O8 C17 C19 105.3(8) . . ?
O8 C17 C20 111.3(9) . . ?
C18 C17 C19 110.6(11) . . ?
C20 C17 C18 110.7(11) . . ?
C20 C17 C19 109.0(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 C22 109.7(7) . . ?
O9 C21 C23 106.0(8) . . ?
O9 C21 C24 110.9(7) . . ?
C22 C21 C23 109.3(9) . . ?
C22 C21 C24 109.1(10) . . ?
C23 C21 C24 111.7(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C25 C26 107.1(9) . . ?
O11 C25 C27 111.5(8) . . ?
O11 C25 C28 104.5(9) . . ?
C26 C25 C27 112.7(11) . . ?
C26 C25 C28 110.9(10) . . ?
C28 C25 C27 109.8(10) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O12 C29 C30 105.9(8) . . ?
O12 C29 C31 109.7(7) . . ?
O12 C29 C32 110.4(7) . . ?
C30 C29 C31 110.8(8) . . ?
C30 C29 C32 108.7(8) . . ?
C32 C29 C31 111.2(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O13 C33 C34 104.2(8) . . ?
O13 C33 C35 108.8(8) . . ?
O13 C33 C36 112.4(10) . . ?
C35 C33 C34 109.7(10) . . ?
C36 C33 C34 111.2(9) . . ?
C36 C33 C35 110.3(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O15 C37 C38 111.4(8) . . ?
O15 C37 C39 108.6(8) . . ?
O15 C37 C40 104.9(8) . . ?
C38 C37 C39 110.1(9) . . ?
C40 C37 C38 109.1(8) . . ?
C40 C37 C39 112.5(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O16 C41 C42 110.3(10) . . ?
O16 C41 C43 105.3(8) . . ?
O16 C41 C44 109.0(10) . . ?
C42 C41 C43 111.6(11) . . ?
C44 C41 C42 108.1(11) . . ?
C44 C41 C43 112.5(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O17 C45 C46 109.3(8) . . ?
O17 C45 C47 110.3(7) . . ?
O17 C45 C48 104.6(9) . . ?
C47 C45 C46 108.8(9) . . ?
C48 C45 C46 112.5(8) . . ?
C48 C45 C47 111.4(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O19 C49 C50 109.6(9) . . ?
O19 C49 C51 104.8(9) . . ?
O19 C49 C52 107.2(11) . . ?
C50 C49 C51 110.5(10) . . ?
C52 C49 C50 115.5(11) . . ?
C52 C49 C51 108.6(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O20 C53 C54 109.0(9) . . ?
O20 C53 C55 111.1(7) . . ?
O20 C53 C56 105.8(9) . . ?
C55 C53 C54 109.8(10) . . ?
C55 C53 C56 109.9(10) . . ?
C56 C53 C54 111.2(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O21 C57 C58 108.4(10) . . ?
O21 C57 C59 113.7(9) . . ?
O21 C57 C60 107.8(9) . . ?
C58 C57 C59 106.0(12) . . ?
C58 C57 C60 109.4(12) . . ?
C60 C57 C59 111.4(11) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O23 U3 U4 101.93(15) . . ?
O23 U3 O27 103.5(2) . . ?
O23 U3 O31 97.3(2) . . ?
O23 U3 N4 99.5(2) . . ?
O27 U3 U4 134.93(16) . . ?
O27 U3 N4 156.5(2) . . ?
O31 U3 U4 122.66(16) . . ?
O31 U3 O27 90.1(2) . . ?
O31 U3 N4 91.5(2) . . ?
N3 U3 U4 40.2(2) . . ?
N3 U3 O23 98.9(2) . . ?
N3 U3 O27 99.1(3) . . ?
N3 U3 O31 159.0(2) . . ?
N3 U3 N4 72.6(3) . . ?
N4 U3 U4 32.41(17) . . ?
O22 U4 U3 131.05(19) . . ?
O22 U4 O35 90.9(2) . . ?
O22 U4 O39 91.0(3) . . ?
O22 U4 N3 96.8(3) . . ?
O22 U4 N4 170.3(3) . . ?
O35 U4 U3 102.67(15) . . ?
O35 U4 O39 110.0(2) . . ?
O35 U4 N3 105.5(2) . . ?
O39 U4 U3 125.79(16) . . ?
O39 U4 N3 143.5(2) . . ?
N3 U4 U3 34.30(18) . . ?
N4 U4 U3 39.8(2) . . ?
N4 U4 O35 94.8(3) . . ?
N4 U4 O39 94.4(3) . . ?
N4 U4 N3 74.1(3) . . ?
O23 Si6 O24 112.6(3) . . ?
O23 Si6 O25 115.8(3) . . ?
O23 Si6 O26 107.7(3) . . ?
O25 Si6 O24 104.5(3) . . ?
O25 Si6 O26 105.3(3) . . ?
O26 Si6 O24 110.6(3) . . ?
O27 Si7 O28 111.6(4) . . ?
O27 Si7 O29 109.0(3) . . ?
O27 Si7 O30 115.1(3) . . ?
O28 Si7 O29 110.8(4) . . ?
O30 Si7 O28 104.9(3) . . ?
O30 Si7 O29 105.4(3) . . ?
O31 Si8 O32 114.7(3) . . ?
O31 Si8 O33 106.6(3) . . ?
O31 Si8 O34 112.8(3) . . ?
O32 Si8 O33 106.7(3) . . ?
O34 Si8 O32 105.9(4) . . ?
O34 Si8 O33 110.1(3) . . ?
O35 Si9 O36 113.4(3) . . ?
O35 Si9 O37 108.5(3) . . ?
O35 Si9 O38 116.5(3) . . ?
O36 Si9 O37 110.2(3) . . ?
O38 Si9 O36 102.6(4) . . ?
O38 Si9 O37 105.2(4) . . ?
O39 Si10 O40 114.8(3) . . ?
O39 Si10 O41 114.4(4) . . ?
O39 Si10 O42 109.5(3) . . ?
O41 Si10 O40 104.4(3) . . ?
O41 Si10 O42 103.8(3) . . ?
O42 Si10 O40 109.3(3) . . ?
Si6 O23 U3 173.7(4) . . ?
C61 O24 Si6 129.4(5) . . ?
C65 O25 Si6 132.1(6) . . ?
C69 O26 Si6 129.4(5) . . ?
Si7 O27 U3 177.8(3) . . ?
C73 O28 Si7 130.3(6) . . ?
C77 O29 Si7 131.4(6) . . ?
C81 O30 Si7 130.9(6) . . ?
Si8 O31 U3 172.4(4) . . ?
C85 O32 Si8 128.4(5) . . ?
C89 O33 Si8 131.9(6) . . ?
C93 O34 Si8 130.4(6) . . ?
Si9 O35 U4 174.5(4) . . ?
C97 O36 Si9 127.6(5) . . ?
C101 O37 Si9 131.7(7) . . ?
C105 O38 Si9 130.7(6) . . ?
Si10 O39 U4 166.8(4) . . ?
C109 O40 Si10 129.9(6) . . ?
C113 O41 Si10 130.5(6) . . ?
C117 O42 Si10 133.7(6) . . ?
U3 N3 U4 105.5(3) . . ?
U4 N4 U3 107.8(3) . . ?
O24 C61 C62 112.9(8) . . ?
O24 C61 C63 109.4(8) . . ?
O24 C61 C64 105.6(7) . . ?
C62 C61 C63 109.9(7) . . ?
C62 C61 C64 110.0(8) . . ?
C63 C61 C64 108.9(8) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O25 C65 C66 110.5(7) . . ?
O25 C65 C67 108.8(8) . . ?
O25 C65 C68 105.2(8) . . ?
C66 C65 C67 111.5(9) . . ?
C68 C65 C66 111.3(9) . . ?
C68 C65 C67 109.3(8) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O26 C69 C70 110.1(8) . . ?
O26 C69 C71 108.8(8) . . ?
O26 C69 C72 104.2(7) . . ?
C70 C69 C72 110.1(8) . . ?
C71 C69 C70 110.3(8) . . ?
C71 C69 C72 113.1(8) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O28 C73 C74 110.2(7) . . ?
O28 C73 C75 111.5(9) . . ?
O28 C73 C76 104.8(9) . . ?
C74 C73 C76 109.3(9) . . ?
C75 C73 C74 109.8(9) . . ?
C75 C73 C76 111.1(9) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O29 C77 C78 104.7(8) . . ?
O29 C77 C79 106.4(9) . . ?
O29 C77 C80 110.5(9) . . ?
C79 C77 C78 113.5(11) . . ?
C80 C77 C78 108.5(10) . . ?
C80 C77 C79 112.9(11) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O30 C81 C82 106.4(8) . . ?
O30 C81 C83 110.1(7) . . ?
O30 C81 C84 108.8(8) . . ?
C82 C81 C83 109.9(8) . . ?
C82 C81 C84 110.9(9) . . ?
C84 C81 C83 110.7(9) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O32 C85 C86 111.0(9) . . ?
O32 C85 C87 104.5(8) . . ?
O32 C85 C88 109.2(9) . . ?
C87 C85 C86 107.0(10) . . ?
C88 C85 C86 110.8(10) . . ?
C88 C85 C87 114.3(12) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O33 C89 C90 105.7(7) . . ?
O33 C89 C91 112.0(7) . . ?
O33 C89 C92 106.5(7) . . ?
C91 C89 C90 109.8(9) . . ?
C91 C89 C92 112.1(9) . . ?
C92 C89 C90 110.5(9) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O34 C93 C94 108.1(7) . . ?
O34 C93 C95 105.5(8) . . ?
O34 C93 C96 111.3(7) . . ?
C94 C93 C95 111.1(9) . . ?
C96 C93 C94 110.7(9) . . ?
C96 C93 C95 110.0(9) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O36 C97 C98 108.1(7) . . ?
O36 C97 C99 107.4(7) . . ?
O36 C97 C100 112.7(8) . . ?
C98 C97 C99 108.6(8) . . ?
C98 C97 C100 109.5(8) . . ?
C99 C97 C100 110.4(7) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
C97 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O37 C101 C102 110.5(9) . . ?
O37 C101 C103 106.5(9) . . ?
O37 C101 C104 109.6(7) . . ?
C103 C101 C102 111.9(8) . . ?
C103 C101 C104 109.0(9) . . ?
C104 C101 C102 109.3(9) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C101 C103 H10J 109.5 . . ?
C101 C103 H10K 109.5 . . ?
C101 C103 H10L 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C101 C104 H10M 109.5 . . ?
C101 C104 H10N 109.5 . . ?
C101 C104 H10O 109.5 . . ?
H10M C104 H10N 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
O38 C105 C106 112.9(8) . . ?
O38 C105 C107 108.6(8) . . ?
O38 C105 C108 104.7(7) . . ?
C106 C105 C107 112.5(8) . . ?
C106 C105 C108 110.3(9) . . ?
C108 C105 C107 107.4(8) . . ?
C105 C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C105 C107 H10S 109.5 . . ?
C105 C107 H10T 109.5 . . ?
C105 C107 H10U 109.5 . . ?
H10S C107 H10T 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C105 C108 H10V 109.5 . . ?
C105 C108 H10W 109.5 . . ?
C105 C108 H10X 109.5 . . ?
H10V C108 H10W 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
O40 C109 C110 111.6(7) . . ?
O40 C109 C111 108.5(9) . . ?
O40 C109 C112 105.0(8) . . ?
C110 C109 C111 110.3(9) . . ?
C112 C109 C110 110.6(10) . . ?
C112 C109 C111 110.6(8) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
O41 C113 C114 111.5(9) . . ?
O41 C113 C115 108.3(9) . . ?
O41 C113 C116 107.0(8) . . ?
C114 C113 C115 114.1(10) . . ?
C114 C113 C116 107.8(9) . . ?
C115 C113 C116 107.8(9) . . ?
C113 C114 H11M 109.5 . . ?
C113 C114 H11N 109.5 . . ?
C113 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C113 C115 H11P 109.5 . . ?
C113 C115 H11Q 109.5 . . ?
C113 C115 H11R 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
C113 C116 H11S 109.5 . . ?
C113 C116 H11T 109.5 . . ?
C113 C116 H11U 109.5 . . ?
H11S C116 H11T 109.5 . . ?
H11S C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?
O42 C117 C118 108.8(8) . . ?
O42 C117 C119 105.0(7) . . ?
O42 C117 C120 111.3(9) . . ?
C118 C117 C119 110.5(9) . . ?
C118 C117 C120 110.8(8) . . ?
C119 C117 C120 110.2(9) . . ?
C117 C118 H11V 109.5 . . ?
C117 C118 H11W 109.5 . . ?
C117 C118 H11X 109.5 . . ?
H11V C118 H11W 109.5 . . ?
H11V C118 H11X 109.5 . . ?
H11W C118 H11X 109.5 . . ?
C117 C119 H11Y 109.5 . . ?
C117 C119 H 109.5 . . ?
C117 C119 HA 109.5 . . ?
H11Y C119 H 109.5 . . ?
H11Y C119 HA 109.5 . . ?
H C119 HA 109.5 . . ?
C117 C120 H12D 109.5 . . ?
C117 C120 H12E 109.5 . . ?
C117 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
O43 K1 O47 98.1(2) . . ?
O43 K1 N5 60.3(2) . . ?
O43 K1 N6 118.3(2) . . ?
O44 K1 O43 59.1(2) . . ?
O44 K1 O47 136.2(2) . . ?
O44 K1 N5 118.8(2) . . ?
O44 K1 N6 59.9(2) . . ?
O45 K1 O43 130.9(2) . . ?
O45 K1 O44 93.0(2) . . ?
O45 K1 O47 126.3(2) . . ?
O45 K1 O48 101.2(2) . . ?
O45 K1 N5 121.1(2) . . ?
O45 K1 N6 59.9(2) . . ?
O46 K1 O43 95.4(2) . . ?
O46 K1 O44 117.0(2) . . ?
O46 K1 O45 60.1(2) . . ?
O46 K1 O47 100.8(2) . . ?
O46 K1 O48 139.4(2) . . ?
O46 K1 N5 61.4(3) . . ?
O46 K1 N6 119.4(3) . . ?
O47 K1 N5 60.5(2) . . ?
O47 K1 N6 119.9(2) . . ?
O48 K1 O43 120.9(2) . . ?
O48 K1 O44 98.3(2) . . ?
O48 K1 O47 59.4(2) . . ?
O48 K1 N5 119.1(2) . . ?
O48 K1 N6 61.1(2) . . ?
N5 K1 N6 178.6(3) . . ?
C122 O43 K1 115.9(7) . . ?
C122 O43 C123 110.2(8) . . ?
C123 O43 K1 113.6(6) . . ?
C124 O44 K1 114.8(6) . . ?
C125 O44 K1 115.6(6) . . ?
C125 O44 C124 110.9(8) . . ?
C130 O45 K1 114.3(7) . . ?
C131 O45 K1 120.4(6) . . ?
C131 O45 C130 111.7(10) . . ?
C128 O46 K1 114.2(7) . . ?
C129 O46 K1 116.8(6) . . ?
C129 O46 C128 111.2(9) . . ?
C134 O47 K1 115.3(7) . . ?
C134 O47 C135 112.9(9) . . ?
C135 O47 K1 114.2(6) . . ?
C136 O48 K1 114.9(5) . . ?
C136 O48 C137 112.6(8) . . ?
C137 O48 K1 114.3(6) . . ?
C121 N5 K1 109.1(6) . . ?
C127 N5 K1 108.1(7) . . ?
C127 N5 C121 110.1(10) . . ?
C133 N5 K1 109.4(6) . . ?
C133 N5 C121 110.4(11) . . ?
C133 N5 C127 109.8(9) . . ?
C126 N6 K1 110.3(6) . . ?
C126 N6 C138 109.0(8) . . ?
C132 N6 K1 108.6(6) . . ?
C132 N6 C126 110.8(10) . . ?
C132 N6 C138 109.4(9) . . ?
C138 N6 K1 108.7(6) . . ?
N5 C121 H12G 109.0 . . ?
N5 C121 H12H 109.0 . . ?
N5 C121 C122 112.9(11) . . ?
H12G C121 H12H 107.8 . . ?
C122 C121 H12G 109.0 . . ?
C122 C121 H12H 109.0 . . ?
O43 C122 C121 109.0(9) . . ?
O43 C122 H12I 109.9 . . ?
O43 C122 H12J 109.9 . . ?
C121 C122 H12I 109.9 . . ?
C121 C122 H12J 109.9 . . ?
H12I C122 H12J 108.3 . . ?
O43 C123 H12K 109.9 . . ?
O43 C123 H12L 109.9 . . ?
O43 C123 C124 109.0(9) . . ?
H12K C123 H12L 108.3 . . ?
C124 C123 H12K 109.9 . . ?
C124 C123 H12L 109.9 . . ?
O44 C124 C123 109.0(9) . . ?
O44 C124 H12M 109.9 . . ?
O44 C124 H12N 109.9 . . ?
C123 C124 H12M 109.9 . . ?
C123 C124 H12N 109.9 . . ?
H12M C124 H12N 108.3 . . ?
O44 C125 H12O 110.0 . . ?
O44 C125 H12P 110.0 . . ?
O44 C125 C126 108.5(8) . . ?
H12O C125 H12P 108.4 . . ?
C126 C125 H12O 110.0 . . ?
C126 C125 H12P 110.0 . . ?
N6 C126 C125 113.8(9) . . ?
N6 C126 H12Q 108.8 . . ?
N6 C126 H12R 108.8 . . ?
C125 C126 H12Q 108.8 . . ?
C125 C126 H12R 108.8 . . ?
H12Q C126 H12R 107.7 . . ?
N5 C127 H12S 108.9 . . ?
N5 C127 H12T 108.9 . . ?
N5 C127 C128 113.2(10) . . ?
H12S C127 H12T 107.7 . . ?
C128 C127 H12S 108.9 . . ?
C128 C127 H12T 108.9 . . ?
O46 C128 C127 108.4(10) . . ?
O46 C128 H12U 110.0 . . ?
O46 C128 H12V 110.0 . . ?
C127 C128 H12U 110.0 . . ?
C127 C128 H12V 110.0 . . ?
H12U C128 H12V 108.4 . . ?
O46 C129 H12W 109.8 . . ?
O46 C129 H12X 109.8 . . ?
O46 C129 C130 109.4(9) . . ?
H12W C129 H12X 108.2 . . ?
C130 C129 H12W 109.8 . . ?
C130 C129 H12X 109.8 . . ?
O45 C130 C129 109.4(11) . . ?
O45 C130 H13A 109.8 . . ?
O45 C130 H13B 109.8 . . ?
C129 C130 H13A 109.8 . . ?
C129 C130 H13B 109.8 . . ?
H13A C130 H13B 108.2 . . ?
O45 C131 H13C 110.1 . . ?
O45 C131 H13D 110.1 . . ?
O45 C131 C132 108.0(10) . . ?
H13C C131 H13D 108.4 . . ?
C132 C131 H13C 110.1 . . ?
C132 C131 H13D 110.1 . . ?
N6 C132 C131 113.9(9) . . ?
N6 C132 H13E 108.8 . . ?
N6 C132 H13F 108.8 . . ?
C131 C132 H13E 108.8 . . ?
C131 C132 H13F 108.8 . . ?
H13E C132 H13F 107.7 . . ?
N5 C133 H13G 108.9 . . ?
N5 C133 H13H 108.9 . . ?
N5 C133 C134 113.2(9) . . ?
H13G C133 H13H 107.7 . . ?
C134 C133 H13G 108.9 . . ?
C134 C133 H13H 108.9 . . ?
O47 C134 C133 110.4(11) . . ?
O47 C134 H13I 109.6 . . ?
O47 C134 H13J 109.6 . . ?
C133 C134 H13I 109.6 . . ?
C133 C134 H13J 109.6 . . ?
H13I C134 H13J 108.1 . . ?
O47 C135 H13K 109.8 . . ?
O47 C135 H13L 109.8 . . ?
O47 C135 C136 109.6(9) . . ?
H13K C135 H13L 108.2 . . ?
C136 C135 H13K 109.8 . . ?
C136 C135 H13L 109.8 . . ?
O48 C136 C135 110.0(8) . . ?
O48 C136 H13M 109.7 . . ?
O48 C136 H13N 109.7 . . ?
C135 C136 H13M 109.7 . . ?
C135 C136 H13N 109.7 . . ?
H13M C136 H13N 108.2 . . ?
O48 C137 H13O 109.6 . . ?
O48 C137 H13P 109.6 . . ?
O48 C137 C138 110.4(9) . . ?
H13O C137 H13P 108.1 . . ?
C138 C137 H13O 109.6 . . ?
C138 C137 H13P 109.6 . . ?
N6 C138 C137 113.5(8) . . ?
N6 C138 H13Q 108.9 . . ?
N6 C138 H13R 108.9 . . ?
C137 C138 H13Q 108.9 . . ?
C137 C138 H13R 108.9 . . ?
H13Q C138 H13R 107.7 . . ?
O49 K2 N7 119.8(3) . . ?
O49 K2 N8 60.2(2) . . ?
O50 K2 O49 59.1(2) . . ?
O50 K2 O53 134.9(2) . . ?
O50 K2 O54 97.1(2) . . ?
O50 K2 N7 61.2(3) . . ?
O50 K2 N8 118.9(3) . . ?
O51 K2 O49 104.0(2) . . ?
O51 K2 O50 131.2(2) . . ?
O51 K2 O53 89.6(2) . . ?
O51 K2 O54 127.6(2) . . ?
O51 K2 N7 120.5(3) . . ?
O51 K2 N8 60.0(2) . . ?
O52 K2 O49 144.7(2) . . ?
O52 K2 O50 105.5(3) . . ?
O52 K2 O51 60.2(2) . . ?
O52 K2 O53 112.6(2) . . ?
O52 K2 O54 91.9(2) . . ?
O52 K2 N7 60.7(3) . . ?
O52 K2 N8 119.7(2) . . ?
O53 K2 O49 97.6(2) . . ?
O53 K2 O54 59.4(2) . . ?
O53 K2 N7 119.5(3) . . ?
O53 K2 N8 60.0(2) . . ?
O54 K2 O49 120.0(2) . . ?
O54 K2 N7 60.9(3) . . ?
O54 K2 N8 118.5(2) . . ?
N7 K2 N8 179.4(3) . . ?
C142 O49 K2 115.7(7) . . ?
C142 O49 C143 112.3(9) . . ?
C143 O49 K2 113.8(6) . . ?
C140 O50 K2 118.1(7) . . ?
C140 O50 C141 112.8(9) . . ?
C141 O50 K2 115.4(6) . . ?
C148 O51 K2 112.4(6) . . ?
C148 O51 C149 110.8(7) . . ?
C149 O51 K2 121.8(6) . . ?
C146 O52 K2 113.8(7) . . ?
C146 O52 C147 112.5(8) . . ?
C147 O52 K2 117.6(6) . . ?
C154 O53 K2 116.1(6) . . ?
C155 O53 K2 114.5(6) . . ?
C155 O53 C154 110.3(9) . . ?
C152 O54 K2 116.1(7) . . ?
C153 O54 K2 113.0(6) . . ?
C153 O54 C152 111.4(9) . . ?
C139 N7 K2 107.3(8) . . ?
C145 N7 K2 109.0(7) . . ?
C145 N7 C139 109.9(12) . . ?
C145 N7 C151 110.7(11) . . ?
C151 N7 K2 109.4(7) . . ?
C151 N7 C139 110.6(10) . . ?
C144 N8 K2 110.4(6) . . ?
C150 N8 K2 107.8(7) . . ?
C150 N8 C144 109.1(9) . . ?
C150 N8 C156 111.6(8) . . ?
C156 N8 K2 110.3(6) . . ?
C156 N8 C144 107.6(9) . . ?
N7 C139 H13S 108.7 . . ?
N7 C139 H13T 108.7 . . ?
N7 C139 C140 114.1(12) . . ?
H13S C139 H13T 107.6 . . ?
C140 C139 H13S 108.7 . . ?
C140 C139 H13T 108.7 . . ?
O50 C140 C139 108.6(10) . . ?
O50 C140 H14D 110.0 . . ?
O50 C140 H14E 110.0 . . ?
C139 C140 H14D 110.0 . . ?
C139 C140 H14E 110.0 . . ?
H14D C140 H14E 108.4 . . ?
O50 C141 H14F 110.0 . . ?
O50 C141 H14G 110.0 . . ?
H14F C141 H14G 108.3 . . ?
C142 C141 O50 108.7(9) . . ?
C142 C141 H14F 110.0 . . ?
C142 C141 H14G 110.0 . . ?
O49 C142 C141 109.6(10) . . ?
O49 C142 H14H 109.8 . . ?
O49 C142 H14I 109.8 . . ?
C141 C142 H14H 109.8 . . ?
C141 C142 H14I 109.8 . . ?
H14H C142 H14I 108.2 . . ?
O49 C143 H14J 109.6 . . ?
O49 C143 H14K 109.6 . . ?
O49 C143 C144 110.3(9) . . ?
H14J C143 H14K 108.1 . . ?
C144 C143 H14J 109.6 . . ?
C144 C143 H14K 109.6 . . ?
N8 C144 C143 112.5(10) . . ?
N8 C144 H14L 109.1 . . ?
N8 C144 H14M 109.1 . . ?
C143 C144 H14L 109.1 . . ?
C143 C144 H14M 109.1 . . ?
H14L C144 H14M 107.8 . . ?
N7 C145 H14N 108.8 . . ?
N7 C145 H14O 108.8 . . ?
N7 C145 C146 114.0(12) . . ?
H14N C145 H14O 107.7 . . ?
C146 C145 H14N 108.8 . . ?
C146 C145 H14O 108.8 . . ?
O52 C146 C145 108.6(10) . . ?
O52 C146 H14P 110.0 . . ?
O52 C146 H14Q 110.0 . . ?
C145 C146 H14P 110.0 . . ?
C145 C146 H14Q 110.0 . . ?
H14P C146 H14Q 108.4 . . ?
O52 C147 H14R 109.8 . . ?
O52 C147 H14S 109.8 . . ?
O52 C147 C148 109.3(8) . . ?
H14R C147 H14S 108.3 . . ?
C148 C147 H14R 109.8 . . ?
C148 C147 H14S 109.8 . . ?
O51 C148 C147 109.0(8) . . ?
O51 C148 H14T 109.9 . . ?
O51 C148 H14U 109.9 . . ?
C147 C148 H14T 109.9 . . ?
C147 C148 H14U 109.9 . . ?
H14T C148 H14U 108.3 . . ?
O51 C149 H14V 110.1 . . ?
O51 C149 H14W 110.1 . . ?
O51 C149 C150 107.9(8) . . ?
H14V C149 H14W 108.4 . . ?
C150 C149 H14V 110.1 . . ?
C150 C149 H14W 110.1 . . ?
N8 C150 C149 114.1(9) . . ?
N8 C150 H15D 108.7 . . ?
N8 C150 H15E 108.7 . . ?
C149 C150 H15D 108.7 . . ?
C149 C150 H15E 108.7 . . ?
H15D C150 H15E 107.6 . . ?
N7 C151 H15F 108.8 . . ?
N7 C151 H15G 108.8 . . ?
N7 C151 C152 113.6(9) . . ?
H15F C151 H15G 107.7 . . ?
C152 C151 H15F 108.8 . . ?
C152 C151 H15G 108.8 . . ?
O54 C152 C151 110.5(11) . . ?
O54 C152 H15H 109.5 . . ?
O54 C152 H15I 109.5 . . ?
C151 C152 H15H 109.5 . . ?
C151 C152 H15I 109.5 . . ?
H15H C152 H15I 108.1 . . ?
O54 C153 H15J 109.9 . . ?
O54 C153 H15K 109.9 . . ?
O54 C153 C154 108.8(8) . . ?
H15J C153 H15K 108.3 . . ?
C154 C153 H15J 109.9 . . ?
C154 C153 H15K 109.9 . . ?
O53 C154 C153 109.6(9) . . ?
O53 C154 H15L 109.8 . . ?
O53 C154 H15M 109.8 . . ?
C153 C154 H15L 109.8 . . ?
C153 C154 H15M 109.8 . . ?
H15L C154 H15M 108.2 . . ?
O53 C155 H15N 109.7 . . ?
O53 C155 H15O 109.7 . . ?
O53 C155 C156 109.7(10) . . ?
H15N C155 H15O 108.2 . . ?
C156 C155 H15N 109.7 . . ?
C156 C155 H15O 109.7 . . ?
N8 C156 C155 113.0(8) . . ?
N8 C156 H15P 109.0 . . ?
N8 C156 H15Q 109.0 . . ?
C155 C156 H15P 109.0 . . ?
C155 C156 H15Q 109.0 . . ?
H15P C156 H15Q 107.8 . . ?
O55 K3 O56 60.17(19) . . ?
O55 K3 O57 94.6(2) . . ?
O55 K3 O58 131.6(3) . . ?
O55 K3 O60 124.4(2) . . ?
O55 K3 N9 61.3(2) . . ?
O55 K3 N10 120.5(2) . . ?
O56 K3 O57 120.1(2) . . ?
O56 K3 O58 95.7(2) . . ?
O56 K3 O60 98.0(2) . . ?
O56 K3 N9 121.1(2) . . ?
O56 K3 N10 60.6(2) . . ?
O57 K3 N9 58.7(3) . . ?
O57 K3 N10 119.6(3) . . ?
O58 K3 O57 59.9(3) . . ?
O58 K3 O60 98.5(3) . . ?
O58 K3 N9 118.1(3) . . ?
O58 K3 N10 60.0(3) . . ?
O59 K3 O55 98.1(2) . . ?
O59 K3 O56 134.7(2) . . ?
O59 K3 O57 99.5(3) . . ?
O59 K3 O58 124.6(2) . . ?
O59 K3 O60 59.9(2) . . ?
O59 K3 N9 60.6(3) . . ?
O59 K3 N10 119.5(3) . . ?
O60 K3 O57 136.4(2) . . ?
O60 K3 N9 120.3(3) . . ?
O60 K3 N10 59.9(2) . . ?
N9 K3 N10 177.9(3) . . ?
C164 O55 K3 116.2(6) . . ?
C164 O55 C165 110.7(8) . . ?
C165 O55 K3 115.5(6) . . ?
C166 O56 K3 114.3(5) . . ?
C167 O56 K3 114.7(5) . . ?
C167 O56 C166 111.8(8) . . ?
C170 O57 K3 113.4(8) . . ?
C171 O57 K3 113.3(8) . . ?
C171 O57 C170 111.2(11) . . ?
C172 O58 K3 112.1(7) . . ?
C173 O58 K3 116.9(8) . . ?
C173 O58 C172 114.9(12) . . ?
C158 O59 K3 118.5(6) . . ?
C159 O59 K3 117.4(5) . . ?
C159 O59 C158 111.3(10) . . ?
C160 O60 K3 113.3(6) . . ?
C160 O60 C161 111.7(8) . . ?
C161 O60 K3 116.4(7) . . ?
C157 N9 K3 109.7(7) . . ?
C157 N9 C163 108.5(11) . . ?
C163 N9 K3 106.0(6) . . ?
C169 N9 K3 111.9(8) . . ?
C169 N9 C157 110.2(10) . . ?
C169 N9 C163 110.5(11) . . ?
C162 N10 K3 108.6(6) . . ?
C162 N10 C168 108.7(10) . . ?
C162 N10 C174 111.6(11) . . ?
C168 N10 K3 109.3(6) . . ?
C168 N10 C174 111.1(10) . . ?
C174 N10 K3 107.5(8) . . ?
N9 C157 H15R 108.9 . . ?
N9 C157 H15S 108.9 . . ?
N9 C157 C158 113.3(9) . . ?
H15R C157 H15S 107.7 . . ?
C158 C157 H15R 108.9 . . ?
C158 C157 H15S 108.9 . . ?
O59 C158 C157 108.3(11) . . ?
O59 C158 H15T 110.0 . . ?
O59 C158 H15U 110.0 . . ?
C157 C158 H15T 110.0 . . ?
C157 C158 H15U 110.0 . . ?
H15T C158 H15U 108.4 . . ?
O59 C159 H15V 109.9 . . ?
O59 C159 H15W 109.9 . . ?
O59 C159 C160 108.9(10) . . ?
H15V C159 H15W 108.3 . . ?
C160 C159 H15V 109.9 . . ?
C160 C159 H15W 109.9 . . ?
O60 C160 C159 111.0(9) . . ?
O60 C160 H16D 109.4 . . ?
O60 C160 H16E 109.4 . . ?
C159 C160 H16D 109.4 . . ?
C159 C160 H16E 109.4 . . ?
H16D C160 H16E 108.0 . . ?
O60 C161 H16F 110.2 . . ?
O60 C161 H16G 110.2 . . ?
O60 C161 C162 107.7(9) . . ?
H16F C161 H16G 108.5 . . ?
C162 C161 H16F 110.2 . . ?
C162 C161 H16G 110.2 . . ?
N10 C162 C161 113.9(10) . . ?
N10 C162 H16H 108.8 . . ?
N10 C162 H16I 108.8 . . ?
C161 C162 H16H 108.8 . . ?
C161 C162 H16I 108.8 . . ?
H16H C162 H16I 107.7 . . ?
N9 C163 H16J 108.9 . . ?
N9 C163 H16K 108.9 . . ?
N9 C163 C164 113.2(11) . . ?
H16J C163 H16K 107.8 . . ?
C164 C163 H16J 108.9 . . ?
C164 C163 H16K 108.9 . . ?
O55 C164 C163 107.3(10) . . ?
O55 C164 H16L 110.3 . . ?
O55 C164 H16M 110.3 . . ?
C163 C164 H16L 110.3 . . ?
C163 C164 H16M 110.3 . . ?
H16L C164 H16M 108.5 . . ?
O55 C165 H16N 110.2 . . ?
O55 C165 H16O 110.2 . . ?
O55 C165 C166 107.3(9) . . ?
H16N C165 H16O 108.5 . . ?
C166 C165 H16N 110.2 . . ?
C166 C165 H16O 110.2 . . ?
O56 C166 C165 108.2(8) . . ?
O56 C166 H16P 110.0 . . ?
O56 C166 H16Q 110.0 . . ?
C165 C166 H16P 110.0 . . ?
C165 C166 H16Q 110.0 . . ?
H16P C166 H16Q 108.4 . . ?
O56 C167 H16R 109.6 . . ?
O56 C167 H16S 109.6 . . ?
O56 C167 C168 110.3(10) . . ?
H16R C167 H16S 108.1 . . ?
C168 C167 H16R 109.6 . . ?
C168 C167 H16S 109.6 . . ?
N10 C168 C167 111.9(9) . . ?
N10 C168 H16T 109.2 . . ?
N10 C168 H16U 109.2 . . ?
C167 C168 H16T 109.2 . . ?
C167 C168 H16U 109.2 . . ?
H16T C168 H16U 107.9 . . ?
N9 C169 H16V 109.6 . . ?
N9 C169 H16W 109.6 . . ?
H16V C169 H16W 108.2 . . ?
C170 C169 N9 110.1(13) . . ?
C170 C169 H16V 109.6 . . ?
C170 C169 H16W 109.6 . . ?
O57 C170 C169 110.4(10) . . ?
O57 C170 H17A 109.6 . . ?
O57 C170 H17B 109.6 . . ?
C169 C170 H17A 109.6 . . ?
C169 C170 H17B 109.6 . . ?
H17A C170 H17B 108.1 . . ?
O57 C171 H17C 110.1 . . ?
O57 C171 H17D 110.1 . . ?
O57 C171 C172 108.2(13) . . ?
H17C C171 H17D 108.4 . . ?
C172 C171 H17C 110.1 . . ?
C172 C171 H17D 110.1 . . ?
O58 C172 H17E 109.4 . . ?
O58 C172 H17F 109.4 . . ?
C171 C172 O58 111.0(13) . . ?
C171 C172 H17E 109.4 . . ?
C171 C172 H17F 109.4 . . ?
H17E C172 H17F 108.0 . . ?
O58 C173 H17G 110.0 . . ?
O58 C173 H17H 110.0 . . ?
O58 C173 C174 108.4(12) . . ?
H17G C173 H17H 108.4 . . ?
C174 C173 H17G 110.0 . . ?
C174 C173 H17H 110.0 . . ?
N10 C174 H17I 108.6 . . ?
N10 C174 H17J 108.6 . . ?
C173 C174 N10 114.6(12) . . ?
C173 C174 H17I 108.6 . . ?
C173 C174 H17J 108.6 . . ?
H17I C174 H17J 107.6 . . ?
O61 K4 N11 60.0(3) . . ?
O61 K4 N12 118.7(3) . . ?
O62 K4 O61 58.9(3) . . ?
O62 K4 O65 105.6(3) . . ?
O62 K4 N11 117.8(3) . . ?
O62 K4 N12 60.4(3) . . ?
O63 K4 O61 115.8(2) . . ?
O63 K4 O62 94.1(2) . . ?
O63 K4 O64 61.9(2) . . ?
O63 K4 O65 90.8(2) . . ?
O63 K4 O66 128.0(3) . . ?
O63 K4 N11 122.4(2) . . ?
O63 K4 N12 61.2(3) . . ?
O64 K4 O61 93.6(2) . . ?
O64 K4 O62 132.6(2) . . ?
O64 K4 O65 114.3(3) . . ?
O64 K4 N11 61.3(2) . . ?
O64 K4 N12 122.3(3) . . ?
O65 K4 O61 148.7(2) . . ?
O65 K4 N11 120.5(3) . . ?
O65 K4 N12 58.5(3) . . ?
O66 K4 O61 108.2(3) . . ?
O66 K4 O62 133.2(3) . . ?
O66 K4 O64 89.9(2) . . ?
O66 K4 O65 60.6(3) . . ?
O66 K4 N11 60.1(3) . . ?
O66 K4 N12 118.5(3) . . ?
N12 K4 N11 176.4(3) . . ?
C176 O61 K4 112.2(7) . . ?
C176 O61 C177 110.7(10) . . ?
C177 O61 K4 114.8(8) . . ?
C178 O62 K4 115.2(8) . . ?
C178 O62 C179 111.5(12) . . ?
C179 O62 K4 119.9(8) . . ?
C190 O63 K4 116.5(7) . . ?
C190 O63 C191 109.5(9) . . ?
C191 O63 K4 118.4(6) . . ?
C188 O64 K4 115.8(6) . . ?
C188 O64 C189 113.1(8) . . ?
C189 O64 K4 109.8(6) . . ?
C184 O65 K4 117.0(8) . . ?
C184 O65 C185 112.0(10) . . ?
C185 O65 K4 116.2(9) . . ?
C182 O66 K4 124.5(7) . . ?
C182 O66 C183 111.9(10) . . ?
C183 O66 K4 113.8(7) . . ?
C175 N11 K4 110.2(8) . . ?
C175 N11 C187 111.7(10) . . ?
C181 N11 K4 105.3(7) . . ?
C181 N11 C175 110.9(10) . . ?
C181 N11 C187 112.4(10) . . ?
C187 N11 K4 106.0(7) . . ?
C180 N12 K4 107.1(10) . . ?
C180 N12 C186 110.7(12) . . ?
C180 N12 C192 109.8(12) . . ?
C186 N12 K4 112.7(9) . . ?
C186 N12 C192 107.7(11) . . ?
C192 N12 K4 108.9(7) . . ?
N11 C175 H17K 108.3 . . ?
N11 C175 H17L 108.3 . . ?
N11 C175 C176 116.0(12) . . ?
H17K C175 H17L 107.4 . . ?
C176 C175 H17K 108.3 . . ?
C176 C175 H17L 108.3 . . ?
O61 C176 C175 109.6(12) . . ?
O61 C176 H17M 109.7 . . ?
O61 C176 H17N 109.7 . . ?
C175 C176 H17M 109.7 . . ?
C175 C176 H17N 109.7 . . ?
H17M C176 H17N 108.2 . . ?
O61 C177 H17O 110.0 . . ?
O61 C177 H17P 110.0 . . ?
O61 C177 C178 108.7(11) . . ?
H17O C177 H17P 108.3 . . ?
C178 C177 H17O 110.0 . . ?
C178 C177 H17P 110.0 . . ?
O62 C178 C177 110.3(12) . . ?
O62 C178 H17Q 109.6 . . ?
O62 C178 H17R 109.6 . . ?
C177 C178 H17Q 109.6 . . ?
C177 C178 H17R 109.6 . . ?
H17Q C178 H17R 108.1 . . ?
O62 C179 H17S 110.0 . . ?
O62 C179 H17T 110.0 . . ?
O62 C179 C180 108.5(14) . . ?
H17S C179 H17T 108.4 . . ?
C180 C179 H17S 110.0 . . ?
C180 C179 H17T 110.0 . . ?
N12 C180 C179 116.8(13) . . ?
N12 C180 H18D 108.1 . . ?
N12 C180 H18E 108.1 . . ?
C179 C180 H18D 108.1 . . ?
C179 C180 H18E 108.1 . . ?
H18D C180 H18E 107.3 . . ?
N11 C181 H18F 108.3 . . ?
N11 C181 H18G 108.3 . . ?
N11 C181 C182 116.1(10) . . ?
H18F C181 H18G 107.4 . . ?
C182 C181 H18F 108.3 . . ?
C182 C181 H18G 108.3 . . ?
O66 C182 C181 108.6(10) . . ?
O66 C182 H18H 110.0 . . ?
O66 C182 H18I 110.0 . . ?
C181 C182 H18H 110.0 . . ?
C181 C182 H18I 110.0 . . ?
H18H C182 H18I 108.3 . . ?
O66 C183 H18J 110.1 . . ?
O66 C183 H18K 110.1 . . ?
O66 C183 C184 108.0(12) . . ?
H18J C183 H18K 108.4 . . ?
C184 C183 H18J 110.1 . . ?
C184 C183 H18K 110.1 . . ?
O65 C184 C183 109.5(11) . . ?
O65 C184 H18L 109.8 . . ?
O65 C184 H18M 109.8 . . ?
C183 C184 H18L 109.8 . . ?
C183 C184 H18M 109.8 . . ?
H18L C184 H18M 108.2 . . ?
O65 C185 H18N 110.1 . . ?
O65 C185 H18O 110.1 . . ?
O65 C185 C186 107.8(10) . . ?
H18N C185 H18O 108.5 . . ?
C186 C185 H18N 110.1 . . ?
C186 C185 H18O 110.1 . . ?
N12 C186 C185 113.3(12) . . ?
N12 C186 H18P 108.9 . . ?
N12 C186 H18Q 108.9 . . ?
C185 C186 H18P 108.9 . . ?
C185 C186 H18Q 108.9 . . ?
H18P C186 H18Q 107.7 . . ?
N11 C187 H18R 108.7 . . ?
N11 C187 H18S 108.7 . . ?
N11 C187 C188 114.4(10) . . ?
H18R C187 H18S 107.6 . . ?
C188 C187 H18R 108.7 . . ?
C188 C187 H18S 108.7 . . ?
O64 C188 C187 107.3(9) . . ?
O64 C188 H18T 110.3 . . ?
O64 C188 H18U 110.3 . . ?
C187 C188 H18T 110.3 . . ?
C187 C188 H18U 110.3 . . ?
H18T C188 H18U 108.5 . . ?
O64 C189 H18V 109.4 . . ?
O64 C189 H18W 109.4 . . ?
H18V C189 H18W 108.0 . . ?
C190 C189 O64 111.2(8) . . ?
C190 C189 H18V 109.4 . . ?
C190 C189 H18W 109.4 . . ?
O63 C190 C189 107.7(9) . . ?
O63 C190 H19D 110.2 . . ?
O63 C190 H19E 110.2 . . ?
C189 C190 H19D 110.2 . . ?
C189 C190 H19E 110.2 . . ?
H19D C190 H19E 108.5 . . ?
O63 C191 H19F 109.7 . . ?
O63 C191 H19G 109.7 . . ?
O63 C191 C192 109.7(11) . . ?
H19F C191 H19G 108.2 . . ?
C192 C191 H19F 109.7 . . ?
C192 C191 H19G 109.7 . . ?
N12 C192 H19H 109.7 . . ?
N12 C192 H19I 109.7 . . ?
C191 C192 N12 109.7(11) . . ?
C191 C192 H19H 109.7 . . ?
C191 C192 H19I 109.7 . . ?
H19H C192 H19I 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O3 C1 C2 -87.5(8) . . . . ?
Si1 O3 C1 C3 154.4(7) . . . . ?
Si1 O3 C1 C4 35.2(11) . . . . ?
Si1 O4 C5 C6 34.2(11) . . . . ?
Si1 O4 C5 C7 152.0(8) . . . . ?
Si1 O4 C5 C8 -88.2(9) . . . . ?
Si1 O5 C9 C10 -165.9(8) . . . . ?
Si1 O5 C9 C11 -44.1(12) . . . . ?
Si1 O5 C9 C12 76.6(11) . . . . ?
Si2 O7 C13 C14 38.1(9) . . . . ?
Si2 O7 C13 C15 -83.8(9) . . . . ?
Si2 O7 C13 C16 158.7(6) . . . . ?
Si2 O8 C17 C18 78.2(12) . . . . ?
Si2 O8 C17 C19 -162.7(8) . . . . ?
Si2 O8 C17 C20 -44.7(13) . . . . ?
Si2 O9 C21 C22 -83.1(11) . . . . ?
Si2 O9 C21 C23 158.9(8) . . . . ?
Si2 O9 C21 C24 37.5(12) . . . . ?
Si3 O11 C25 C26 -101.9(10) . . . . ?
Si3 O11 C25 C27 21.9(14) . . . . ?
Si3 O11 C25 C28 140.4(9) . . . . ?
Si3 O12 C29 C30 -156.0(7) . . . . ?
Si3 O12 C29 C31 84.3(10) . . . . ?
Si3 O12 C29 C32 -38.6(11) . . . . ?
Si3 O13 C33 C34 156.7(7) . . . . ?
Si3 O13 C33 C35 -86.3(10) . . . . ?
Si3 O13 C33 C36 36.2(12) . . . . ?
Si4 O15 C37 C38 43.4(11) . . . . ?
Si4 O15 C37 C39 -78.1(10) . . . . ?
Si4 O15 C37 C40 161.4(7) . . . . ?
Si4 O16 C41 C42 49.4(14) . . . . ?
Si4 O16 C41 C43 169.9(9) . . . . ?
Si4 O16 C41 C44 -69.2(14) . . . . ?
Si4 O17 C45 C46 41.0(12) . . . . ?
Si4 O17 C45 C47 -78.5(10) . . . . ?
Si4 O17 C45 C48 161.6(6) . . . . ?
Si5 O19 C49 C50 -41.4(12) . . . . ?
Si5 O19 C49 C51 -160.1(7) . . . . ?
Si5 O19 C49 C52 84.6(12) . . . . ?
Si5 O20 C53 C54 -84.7(11) . . . . ?
Si5 O20 C53 C55 36.3(13) . . . . ?
Si5 O20 C53 C56 155.6(8) . . . . ?
Si5 O21 C57 C58 141.8(10) . . . . ?
Si5 O21 C57 C59 24.1(15) . . . . ?
Si5 O21 C57 C60 -99.9(11) . . . . ?
O2 Si1 O3 C1 37.6(8) . . . . ?
O2 Si1 O4 C5 166.3(7) . . . . ?
O2 Si1 O5 C9 64.8(8) . . . . ?
O3 Si1 O4 C5 -69.4(8) . . . . ?
O3 Si1 O5 C9 -60.3(8) . . . . ?
O4 Si1 O3 C1 -83.8(8) . . . . ?
O4 Si1 O5 C9 -176.6(7) . . . . ?
O5 Si1 O3 C1 164.1(7) . . . . ?
O5 Si1 O4 C5 42.7(8) . . . . ?
O6 Si2 O7 C13 41.0(7) . . . . ?
O6 Si2 O8 C17 68.4(8) . . . . ?
O6 Si2 O9 C21 171.7(7) . . . . ?
O7 Si2 O8 C17 -56.5(8) . . . . ?
O7 Si2 O9 C21 -65.6(8) . . . . ?
O8 Si2 O7 C13 167.5(6) . . . . ?
O8 Si2 O9 C21 48.5(8) . . . . ?
O9 Si2 O7 C13 -78.5(6) . . . . ?
O9 Si2 O8 C17 -173.6(7) . . . . ?
O10 Si3 O11 C25 169.0(8) . . . . ?
O10 Si3 O12 C29 76.9(8) . . . . ?
O10 Si3 O13 C33 41.0(8) . . . . ?
O11 Si3 O12 C29 -162.6(7) . . . . ?
O11 Si3 O13 C33 -81.1(8) . . . . ?
O12 Si3 O11 C25 45.6(9) . . . . ?
O12 Si3 O13 C33 165.1(7) . . . . ?
O13 Si3 O11 C25 -67.5(9) . . . . ?
O13 Si3 O12 C29 -45.7(8) . . . . ?
O14 U2 N1 U1 104.3(3) . . . . ?
O14 Si4 O15 C37 35.0(9) . . . . ?
O14 Si4 O16 C41 22.5(12) . . . . ?
O14 Si4 O17 C45 163.1(8) . . . . ?
O15 Si4 O16 C41 -102.6(10) . . . . ?
O15 Si4 O17 C45 -71.6(8) . . . . ?
O16 Si4 O15 C37 161.7(7) . . . . ?
O16 Si4 O17 C45 38.1(8) . . . . ?
O17 Si4 O15 C37 -86.8(8) . . . . ?
O17 Si4 O16 C41 142.1(10) . . . . ?
O18 U2 N1 U1 -144.9(3) . . . . ?
O18 Si5 O19 C49 69.2(9) . . . . ?
O18 Si5 O20 C53 38.2(10) . . . . ?
O18 Si5 O21 C57 176.0(8) . . . . ?
O19 Si5 O18 U2 -52(2) . . . . ?
O19 Si5 O20 C53 166.0(8) . . . . ?
O19 Si5 O21 C57 51.7(9) . . . . ?
O20 Si5 O18 U2 69(2) . . . . ?
O20 Si5 O19 C49 -57.8(9) . . . . ?
O20 Si5 O21 C57 -58.6(9) . . . . ?
O21 Si5 O18 U2 -169.5(19) . . . . ?
O21 Si5 O19 C49 -171.6(8) . . . . ?
O21 Si5 O20 C53 -83.3(9) . . . . ?
N2 U2 N1 U1 -0.5(3) . . . . ?
Si6 O24 C61 C62 33.0(11) . . . . ?
Si6 O24 C61 C63 -89.6(9) . . . . ?
Si6 O24 C61 C64 153.2(7) . . . . ?
Si6 O25 C65 C66 -46.6(11) . . . . ?
Si6 O25 C65 C67 76.2(10) . . . . ?
Si6 O25 C65 C68 -166.9(7) . . . . ?
Si6 O26 C69 C70 37.5(11) . . . . ?
Si6 O26 C69 C71 -83.6(9) . . . . ?
Si6 O26 C69 C72 155.5(6) . . . . ?
Si7 O28 C73 C74 -84.7(10) . . . . ?
Si7 O28 C73 C75 37.6(12) . . . . ?
Si7 O28 C73 C76 157.9(8) . . . . ?
Si7 O29 C77 C78 148.4(8) . . . . ?
Si7 O29 C77 C79 -91.1(11) . . . . ?
Si7 O29 C77 C80 31.8(14) . . . . ?
Si7 O30 C81 C82 -155.1(7) . . . . ?
Si7 O30 C81 C83 -36.1(12) . . . . ?
Si7 O30 C81 C84 85.3(10) . . . . ?
Si8 O32 C85 C86 -41.6(12) . . . . ?
Si8 O32 C85 C87 -156.6(8) . . . . ?
Si8 O32 C85 C88 80.8(11) . . . . ?
Si8 O33 C89 C90 -93.1(10) . . . . ?
Si8 O33 C89 C91 26.5(12) . . . . ?
Si8 O33 C89 C92 149.4(7) . . . . ?
Si8 O34 C93 C94 -82.4(9) . . . . ?
Si8 O34 C93 C95 158.7(7) . . . . ?
Si8 O34 C93 C96 39.4(10) . . . . ?
Si9 O36 C97 C98 -79.2(9) . . . . ?
Si9 O36 C97 C99 163.8(6) . . . . ?
Si9 O36 C97 C100 41.9(9) . . . . ?
Si9 O37 C101 C102 40.8(12) . . . . ?
Si9 O37 C101 C103 162.6(7) . . . . ?
Si9 O37 C101 C104 -79.6(11) . . . . ?
Si9 O38 C105 C106 51.3(11) . . . . ?
Si9 O38 C105 C107 -74.2(10) . . . . ?
Si9 O38 C105 C108 171.4(7) . . . . ?
Si10 O40 C109 C110 41.0(12) . . . . ?
Si10 O40 C109 C111 -80.7(10) . . . . ?
Si10 O40 C109 C112 160.9(7) . . . . ?
Si10 O41 C113 C114 -44.5(12) . . . . ?
Si10 O41 C113 C115 81.9(10) . . . . ?
Si10 O41 C113 C116 -162.1(6) . . . . ?
Si10 O42 C117 C118 79.1(11) . . . . ?
Si10 O42 C117 C119 -162.5(8) . . . . ?
Si10 O42 C117 C120 -43.3(11) . . . . ?
O23 Si6 O24 C61 42.8(9) . . . . ?
O23 Si6 O25 C65 64.5(8) . . . . ?
O23 Si6 O26 C69 158.2(7) . . . . ?
O24 Si6 O25 C65 -60.0(8) . . . . ?
O24 Si6 O26 C69 -78.4(8) . . . . ?
O25 Si6 O24 C61 169.4(7) . . . . ?
O25 Si6 O26 C69 34.0(8) . . . . ?
O26 Si6 O24 C61 -77.7(8) . . . . ?
O26 Si6 O25 C65 -176.6(7) . . . . ?
O27 Si7 O28 C73 45.4(8) . . . . ?
O27 Si7 O29 C77 164.3(9) . . . . ?
O27 Si7 O30 C81 76.1(8) . . . . ?
O28 Si7 O29 C77 -72.6(10) . . . . ?
O28 Si7 O30 C81 -46.9(8) . . . . ?
O29 Si7 O28 C73 -76.2(8) . . . . ?
O29 Si7 O30 C81 -163.8(7) . . . . ?
O30 Si7 O28 C73 170.6(7) . . . . ?
O30 Si7 O29 C77 40.3(10) . . . . ?
O31 Si8 O32 C85 65.5(8) . . . . ?
O31 Si8 O33 C89 170.8(7) . . . . ?
O31 Si8 O34 C93 43.2(7) . . . . ?
O32 Si8 O33 C89 47.8(8) . . . . ?
O32 Si8 O34 C93 169.4(6) . . . . ?
O33 Si8 O32 C85 -176.8(7) . . . . ?
O33 Si8 O34 C93 -75.7(7) . . . . ?
O34 Si8 O32 C85 -59.5(8) . . . . ?
O34 Si8 O33 C89 -66.6(8) . . . . ?
O35 U4 N4 U3 104.0(3) . . . . ?
O35 Si9 O36 C97 35.9(8) . . . . ?
O35 Si9 O37 C101 162.0(7) . . . . ?
O35 Si9 O38 C105 16.7(10) . . . . ?
O36 Si9 O37 C101 -73.3(8) . . . . ?
O36 Si9 O38 C105 -107.7(8) . . . . ?
O37 Si9 O36 C97 -85.9(7) . . . . ?
O37 Si9 O38 C105 136.9(8) . . . . ?
O38 Si9 O36 C97 162.4(6) . . . . ?
O38 Si9 O37 C101 36.7(8) . . . . ?
O39 U4 N4 U3 -145.4(3) . . . . ?
O39 Si10 O40 C109 28.3(9) . . . . ?
O39 Si10 O41 C113 67.2(8) . . . . ?
O39 Si10 O42 C117 -178.1(8) . . . . ?
O40 Si10 O39 U4 83.9(17) . . . . ?
O40 Si10 O41 C113 -59.0(8) . . . . ?
O40 Si10 O42 C117 -51.6(9) . . . . ?
O41 Si10 O39 U4 -36.7(17) . . . . ?
O41 Si10 O40 C109 154.4(8) . . . . ?
O41 Si10 O42 C117 59.3(9) . . . . ?
O42 Si10 O39 U4 -152.8(15) . . . . ?
O42 Si10 O40 C109 -95.1(8) . . . . ?
O42 Si10 O41 C113 -173.5(7) . . . . ?
N3 U4 N4 U3 -0.8(3) . . . . ?
K1 O43 C122 C121 53.3(13) . . . . ?
K1 O43 C123 C124 -52.9(11) . . . . ?
K1 O44 C124 C123 -47.2(11) . . . . ?
K1 O44 C125 C126 55.1(11) . . . . ?
K1 O45 C130 C129 -48.8(11) . . . . ?
K1 O45 C131 C132 45.5(12) . . . . ?
K1 O46 C128 C127 58.1(10) . . . . ?
K1 O46 C129 C130 -45.7(11) . . . . ?
K1 O47 C134 C133 51.8(12) . . . . ?
K1 O47 C135 C136 -47.8(10) . . . . ?
K1 O48 C136 C135 -49.2(9) . . . . ?
K1 O48 C137 C138 54.0(10) . . . . ?
K1 N5 C121 C122 44.1(11) . . . . ?
K1 N5 C127 C128 40.4(12) . . . . ?
K1 N5 C133 C134 43.4(13) . . . . ?
K1 N6 C126 C125 40.5(10) . . . . ?
K1 N6 C132 C131 47.6(13) . . . . ?
K1 N6 C138 C137 42.1(11) . . . . ?
O43 C123 C124 O44 67.5(13) . . . . ?
O44 C125 C126 N6 -65.4(13) . . . . ?
O45 C131 C132 N6 -63.4(14) . . . . ?
O46 C129 C130 O45 62.7(12) . . . . ?
O47 C135 C136 O48 65.4(11) . . . . ?
O48 C137 C138 N6 -66.8(12) . . . . ?
N5 C121 C122 O43 -67.2(14) . . . . ?
N5 C127 C128 O46 -68.0(13) . . . . ?
N5 C133 C134 O47 -66.1(15) . . . . ?
C121 N5 C127 C128 159.4(11) . . . . ?
C121 N5 C133 C134 -76.6(13) . . . . ?
C122 O43 C123 C124 175.1(10) . . . . ?
C123 O43 C122 C121 -175.8(11) . . . . ?
C124 O44 C125 C126 -171.9(9) . . . . ?
C125 O44 C124 C123 179.4(10) . . . . ?
C126 N6 C132 C131 -73.6(13) . . . . ?
C126 N6 C138 C137 162.3(10) . . . . ?
C127 N5 C121 C122 -74.3(12) . . . . ?
C127 N5 C133 C134 161.9(12) . . . . ?
C128 O46 C129 C130 -179.2(9) . . . . ?
C129 O46 C128 C127 -167.1(9) . . . . ?
C130 O45 C131 C132 -176.1(9) . . . . ?
C131 O45 C130 C129 170.1(10) . . . . ?
C132 N6 C126 C125 160.8(9) . . . . ?
C132 N6 C138 C137 -76.4(12) . . . . ?
C133 N5 C121 C122 164.4(9) . . . . ?
C133 N5 C127 C128 -78.9(13) . . . . ?
C134 O47 C135 C136 177.8(9) . . . . ?
C135 O47 C134 C133 -174.4(10) . . . . ?
C136 O48 C137 C138 -172.5(8) . . . . ?
C137 O48 C136 C135 177.6(7) . . . . ?
C138 N6 C126 C125 -78.8(11) . . . . ?
C138 N6 C132 C131 166.1(10) . . . . ?
K2 O49 C142 C141 47.9(11) . . . . ?
K2 O49 C143 C144 -56.5(11) . . . . ?
K2 O50 C140 C139 -47.0(13) . . . . ?
K2 O50 C141 C142 49.2(11) . . . . ?
K2 O51 C148 C147 55.7(9) . . . . ?
K2 O51 C149 C150 -39.9(11) . . . . ?
K2 O52 C146 C145 -60.9(13) . . . . ?
K2 O52 C147 C148 38.3(10) . . . . ?
K2 O53 C154 C153 45.0(9) . . . . ?
K2 O53 C155 C156 -57.6(9) . . . . ?
K2 O54 C152 C151 -48.4(12) . . . . ?
K2 O54 C153 C154 53.1(10) . . . . ?
K2 N7 C139 C140 -48.1(12) . . . . ?
K2 N7 C145 C146 -35.0(14) . . . . ?
K2 N7 C151 C152 -44.7(14) . . . . ?
K2 N8 C144 C143 -40.0(11) . . . . ?
K2 N8 C150 C149 -50.9(10) . . . . ?
K2 N8 C156 C155 -38.0(11) . . . . ?
O49 C143 C144 N8 66.6(12) . . . . ?
O50 C141 C142 O49 -64.0(12) . . . . ?
O51 C149 C150 N8 62.0(12) . . . . ?
O52 C147 C148 O51 -62.6(10) . . . . ?
O53 C155 C156 N8 65.6(12) . . . . ?
O54 C153 C154 O53 -65.9(10) . . . . ?
N7 C139 C140 O50 65.7(15) . . . . ?
N7 C145 C146 O52 65.6(17) . . . . ?
N7 C151 C152 O54 64.6(15) . . . . ?
C139 N7 C145 C146 82.2(14) . . . . ?
C139 N7 C151 C152 -162.6(12) . . . . ?
C140 O50 C141 C142 -170.9(10) . . . . ?
C141 O50 C140 C139 174.3(11) . . . . ?
C142 O49 C143 C144 169.6(10) . . . . ?
C143 O49 C142 C141 -179.1(10) . . . . ?
C144 N8 C150 C149 -170.9(9) . . . . ?
C144 N8 C156 C155 82.5(12) . . . . ?
C145 N7 C139 C140 -166.4(11) . . . . ?
C145 N7 C151 C152 75.4(14) . . . . ?
C146 O52 C147 C148 173.4(10) . . . . ?
C147 O52 C146 C145 162.2(11) . . . . ?
C148 O51 C149 C150 -175.4(8) . . . . ?
C149 O51 C148 C147 -164.4(8) . . . . ?
C150 N8 C144 C143 78.4(11) . . . . ?
C150 N8 C156 C155 -157.9(10) . . . . ?
C151 N7 C139 C140 71.1(15) . . . . ?
C151 N7 C145 C146 -155.4(12) . . . . ?
C152 O54 C153 C154 -174.1(9) . . . . ?
C153 O54 C152 C151 -179.6(9) . . . . ?
C154 O53 C155 C156 169.2(8) . . . . ?
C155 O53 C154 C153 177.4(8) . . . . ?
C156 N8 C144 C143 -160.4(9) . . . . ?
C156 N8 C150 C149 70.4(12) . . . . ?
K3 O55 C164 C163 54.2(12) . . . . ?
K3 O55 C165 C166 -50.5(10) . . . . ?
K3 O56 C166 C165 -49.8(10) . . . . ?
K3 O56 C167 C168 57.9(10) . . . . ?
K3 O57 C170 C169 59.4(14) . . . . ?
K3 O57 C171 C172 -51.5(15) . . . . ?
K3 O58 C172 C171 -49.9(13) . . . . ?
K3 O58 C173 C174 52.8(13) . . . . ?
K3 O59 C158 C157 52.3(10) . . . . ?
K3 O59 C159 C160 -44.4(10) . . . . ?
K3 O60 C160 C159 -49.1(11) . . . . ?
K3 O60 C161 C162 54.6(12) . . . . ?
K3 N9 C157 C158 41.0(12) . . . . ?
K3 N9 C163 C164 46.9(14) . . . . ?
K3 N9 C169 C170 41.2(12) . . . . ?
K3 N10 C162 C161 43.6(13) . . . . ?
K3 N10 C168 C167 39.0(13) . . . . ?
K3 N10 C174 C173 44.8(13) . . . . ?
O55 C165 C166 O56 66.4(11) . . . . ?
O56 C167 C168 N10 -66.8(13) . . . . ?
O57 C171 C172 O58 69.4(16) . . . . ?
O58 C173 C174 N10 -67.5(15) . . . . ?
O59 C159 C160 O60 62.6(12) . . . . ?
O60 C161 C162 N10 -67.5(15) . . . . ?
N9 C157 C158 O59 -62.9(13) . . . . ?
N9 C163 C164 O55 -70.7(15) . . . . ?
N9 C169 C170 O57 -68.6(15) . . . . ?
C157 N9 C163 C164 164.6(11) . . . . ?
C157 N9 C169 C170 -81.1(13) . . . . ?
C158 O59 C159 C160 174.5(8) . . . . ?
C159 O59 C158 C157 -167.1(9) . . . . ?
C160 O60 C161 C162 -173.1(11) . . . . ?
C161 O60 C160 C159 177.2(10) . . . . ?
C162 N10 C168 C167 -79.4(13) . . . . ?
C162 N10 C174 C173 163.8(11) . . . . ?
C163 N9 C157 C158 -74.3(13) . . . . ?
C163 N9 C169 C170 159.0(10) . . . . ?
C164 O55 C165 C166 174.9(9) . . . . ?
C165 O55 C164 C163 -171.4(10) . . . . ?
C166 O56 C167 C168 -169.9(9) . . . . ?
C167 O56 C166 C165 177.8(9) . . . . ?
C168 N10 C162 C161 162.3(11) . . . . ?
C168 N10 C174 C173 -74.7(14) . . . . ?
C169 N9 C157 C158 164.6(11) . . . . ?
C169 N9 C163 C164 -74.5(14) . . . . ?
C170 O57 C171 C172 179.3(13) . . . . ?
C171 O57 C170 C169 -171.5(13) . . . . ?
C172 O58 C173 C174 -172.7(11) . . . . ?
C173 O58 C172 C171 173.5(12) . . . . ?
C174 N10 C162 C161 -74.7(14) . . . . ?
C174 N10 C168 C167 157.4(12) . . . . ?
K4 O61 C176 C175 57.9(12) . . . . ?
K4 O61 C177 C178 -42.3(13) . . . . ?
K4 O62 C178 C177 -54.4(12) . . . . ?
K4 O62 C179 C180 39.4(14) . . . . ?
K4 O63 C190 C189 -47.7(11) . . . . ?
K4 O63 C191 C192 53.2(13) . . . . ?
K4 O64 C188 C187 54.9(11) . . . . ?
K4 O64 C189 C190 -50.2(10) . . . . ?
K4 O65 C184 C183 -37.4(15) . . . . ?
K4 O65 C185 C186 58.0(15) . . . . ?
K4 O66 C182 C181 31.9(13) . . . . ?
K4 O66 C183 C184 -56.3(11) . . . . ?
K4 N11 C175 C176 35.6(14) . . . . ?
K4 N11 C181 C182 51.6(13) . . . . ?
K4 N11 C187 C188 45.2(12) . . . . ?
K4 N12 C180 C179 50.4(16) . . . . ?
K4 N12 C186 C185 36.3(15) . . . . ?
K4 N12 C192 C191 44.2(14) . . . . ?
O61 C177 C178 O62 64.8(15) . . . . ?
O62 C179 C180 N12 -62.4(17) . . . . ?
O63 C191 C192 N12 -65.3(15) . . . . ?
O64 C189 C190 O63 66.3(12) . . . . ?
O65 C185 C186 N12 -62.5(18) . . . . ?
O66 C183 C184 O65 61.5(14) . . . . ?
N11 C175 C176 O61 -65.5(15) . . . . ?
N11 C181 C182 O66 -58.4(15) . . . . ?
N11 C187 C188 O64 -70.0(14) . . . . ?
C175 N11 C181 C182 170.7(12) . . . . ?
C175 N11 C187 C188 -74.8(14) . . . . ?
C176 O61 C177 C178 -170.6(12) . . . . ?
C177 O61 C176 C175 -172.5(11) . . . . ?
C178 O62 C179 C180 178.4(11) . . . . ?
C179 O62 C178 C177 164.5(11) . . . . ?
C180 N12 C186 C185 -83.5(17) . . . . ?
C180 N12 C192 C191 161.1(14) . . . . ?
C181 N11 C175 C176 -80.6(15) . . . . ?
C181 N11 C187 C188 159.8(11) . . . . ?
C182 O66 C183 C184 156.1(10) . . . . ?
C183 O66 C182 C181 175.4(9) . . . . ?
C184 O65 C185 C186 -163.8(13) . . . . ?
C185 O65 C184 C183 -175.2(12) . . . . ?
C186 N12 C180 C179 173.6(14) . . . . ?
C186 N12 C192 C191 -78.3(15) . . . . ?
C187 N11 C175 C176 153.1(12) . . . . ?
C187 N11 C181 C182 -63.4(15) . . . . ?
C188 O64 C189 C190 178.7(9) . . . . ?
C189 O64 C188 C187 -177.2(9) . . . . ?
C190 O63 C191 C192 -170.0(10) . . . . ?
C191 O63 C190 C189 174.6(9) . . . . ?
C192 N12 C180 C179 -67.7(18) . . . . ?
C192 N12 C186 C185 156.4(13) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 451 electrons were 
found in a volume of 2425Å³ in 11 voids per unit cell. 
This is consistent with the presence of 
0.25[], 0.2[C7H8], 0.25[], 0.2[C7H8], 1[C7H8], 0.5[C7H8], 0.25[], 0.25[], 0.5[C7H8], 0.25[], 0.25[] per Asymmetric Unit 
which account for 480 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 84 -2 ' '
2 0.529 -0.004 0.232 205 41 '0.8 toluene'
3 0.000 0.000 0.500 42 -4 ' '
4 0.471 0.004 0.768 204 41 '0.8 toluene'
5 1.498 0.500 0.500 904 191 '4 toluene'
6 0.221 0.375 0.978 438 92 '2 toluene'
7 0.060 0.463 0.751 33 0 ' '
8 0.050 0.455 0.915 22 0 ' '
9 0.779 0.625 1.022 436 92 '2 toluene'
10 0.940 0.537 0.249 34 0 ' '
11 0.950 0.545 0.084 23 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.728
_oxdiff_exptl_absorpt_empirical_full_min 0.198
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6313(7) 84013 38882 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3687(7) 0 38882 nmt 0.9905 -0.0174 -0.0066 0.0399 0.9922 -0.0312 0.0255
0.0445 1.0153

_twin_special_details            
;
Component 2 rotated by 2.6056° 
around [0.46 -0.51 0.72] (reciprocal) or [0.93 -0.02 0.37] (direct)
;
