# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_CM61FMI
_database_code_depnum_ccdc_archive 'CCDC 2251543'
loop_
_audit_author_name
_audit_author_address
'James C. Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H140 O4 Sn2, 2(C7 H8)'
_chemical_formula_sum            'C110 H156 O4 Sn2'
_chemical_formula_weight         1779.72

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.1851(2)
_cell_length_b                   26.1606(4)
_cell_length_c                   15.8166(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.6338(9)
_cell_angle_gamma                90
_cell_volume                     4804.94(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.99

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    0.571
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8565
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37967
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.557
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             21907
_reflns_number_gt                17678
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.989

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Apex3 (2019.1) (Bruker, 2019)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.155(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21907
_refine_ls_number_parameters     1036
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.74605(3) 0.61654(2) 0.45424(2) 0.02152(9) Uani 1 1 d . . . . .
Sn2 Sn 0.77919(3) 0.50499(2) 0.59199(2) 0.02189(9) Uani 1 1 d . . . . .
O1 O 0.9157(3) 0.63571(13) 0.4882(2) 0.0246(9) Uani 1 1 d . . . . .
O2 O 0.6111(3) 0.48500(14) 0.5597(2) 0.0280(9) Uani 1 1 d . . . . .
O3 O 0.7739(3) 0.53342(13) 0.4616(2) 0.0196(8) Uani 1 1 d . . . . .
O4 O 0.7509(3) 0.58826(13) 0.5840(2) 0.0218(8) Uani 1 1 d . . . . .
C1 C 0.9457(4) 0.6774(2) 0.4453(3) 0.0210(12) Uani 1 1 d . . . . .
C2 C 0.9606(5) 0.7261(2) 0.4860(4) 0.0241(13) Uani 1 1 d . . . . .
C3 C 0.9915(5) 0.7667(2) 0.4397(4) 0.0250(13) Uani 1 1 d . . . . .
H3 H 1.001399 0.799506 0.466606 0.030 Uiso 1 1 calc R U . . .
C4 C 1.0083(5) 0.7619(2) 0.3579(4) 0.0234(13) Uani 1 1 d . . . . .
C5 C 0.9934(5) 0.7136(2) 0.3196(4) 0.0246(13) Uani 1 1 d . . . . .
H5 H 1.005258 0.709191 0.263356 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9615(5) 0.6710(2) 0.3608(4) 0.0225(12) Uani 1 1 d . . . . .
C7 C 0.9374(5) 0.7365(2) 0.5732(3) 0.0250(13) Uani 1 1 d . . . . .
H7 H 0.920124 0.703240 0.597613 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8326(5) 0.7716(3) 0.5594(4) 0.0371(16) Uani 1 1 d . . . . .
H8A H 0.763391 0.754202 0.520850 0.045 Uiso 1 1 calc R U . . .
H8B H 0.844639 0.803183 0.528792 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8119(6) 0.7861(3) 0.6477(4) 0.0473(19) Uani 1 1 d . . . . .
H9A H 0.746378 0.810194 0.636034 0.057 Uiso 1 1 calc R U . . .
H9B H 0.791548 0.755014 0.675407 0.057 Uiso 1 1 calc R U . . .
C10 C 0.9178(6) 0.8105(2) 0.7106(5) 0.0488(19) Uani 1 1 d . . . . .
H10A H 0.902841 0.818754 0.767202 0.059 Uiso 1 1 calc R U . . .
H10B H 0.935253 0.842714 0.684591 0.059 Uiso 1 1 calc R U . . .
C11 C 1.0206(6) 0.7745(3) 0.7284(4) 0.0394(16) Uani 1 1 d . . . . .
H11A H 1.005190 0.743161 0.757960 0.047 Uiso 1 1 calc R U . . .
H11B H 1.089598 0.791345 0.768577 0.047 Uiso 1 1 calc R U . . .
C12 C 1.0433(5) 0.7603(2) 0.6412(4) 0.0305(15) Uani 1 1 d . . . . .
H12A H 1.108072 0.735765 0.653756 0.037 Uiso 1 1 calc R U . . .
H12B H 1.066465 0.791399 0.615182 0.037 Uiso 1 1 calc R U . . .
C13 C 1.0328(5) 0.8086(2) 0.3097(4) 0.0248(13) Uani 1 1 d . . . . .
H13 H 1.048269 0.837413 0.353197 0.030 Uiso 1 1 calc R U . . .
C14 C 1.1380(5) 0.8043(2) 0.2769(4) 0.0299(13) Uani 1 1 d . . . . .
H14A H 1.125553 0.776676 0.232099 0.036 Uiso 1 1 calc R U . . .
H14B H 1.206424 0.795282 0.327100 0.036 Uiso 1 1 calc R U . . .
C15 C 1.1598(5) 0.8550(2) 0.2356(4) 0.0359(16) Uani 1 1 d . . . . .
H15A H 1.178741 0.881865 0.281746 0.043 Uiso 1 1 calc R U . . .
H15B H 1.226606 0.851015 0.212801 0.043 Uiso 1 1 calc R U . . .
C16 C 1.0543(6) 0.8713(2) 0.1597(4) 0.0406(16) Uani 1 1 d . . . . .
H16A H 1.068624 0.905373 0.137753 0.049 Uiso 1 1 calc R U . . .
H16B H 1.041676 0.846740 0.110089 0.049 Uiso 1 1 calc R U . . .
C17 C 0.9474(5) 0.8738(2) 0.1893(4) 0.0396(16) Uani 1 1 d . . . . .
H17A H 0.879753 0.880969 0.137312 0.048 Uiso 1 1 calc R U . . .
H17B H 0.955196 0.902167 0.232044 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9273(5) 0.8240(2) 0.2326(4) 0.0308(13) Uani 1 1 d . . . . .
H18A H 0.909370 0.796407 0.187610 0.037 Uiso 1 1 calc R U . . .
H18B H 0.860157 0.828069 0.254860 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9350(4) 0.6206(2) 0.3097(3) 0.0234(11) Uani 1 1 d . . . . .
H19 H 0.922909 0.593709 0.350919 0.028 Uiso 1 1 calc R U . . .
C20 C 0.8227(5) 0.6265(2) 0.2333(4) 0.0280(14) Uani 1 1 d . . . . .
H20A H 0.759287 0.634177 0.258329 0.034 Uiso 1 1 calc R U . . .
H20B H 0.830357 0.655907 0.196149 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7908(5) 0.5791(2) 0.1746(4) 0.0315(14) Uani 1 1 d . . . . .
H21A H 0.773874 0.550334 0.209405 0.038 Uiso 1 1 calc R U . . .
H21B H 0.720810 0.586055 0.124455 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8892(5) 0.5644(2) 0.1390(4) 0.0326(14) Uani 1 1 d . . . . .
H22A H 0.902019 0.591981 0.100160 0.039 Uiso 1 1 calc R U . . .
H22B H 0.869160 0.532805 0.103234 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9988(5) 0.5558(2) 0.2155(4) 0.0318(14) Uani 1 1 d . . . . .
H23A H 1.062376 0.546858 0.191381 0.038 Uiso 1 1 calc R U . . .
H23B H 0.987109 0.526664 0.251766 0.038 Uiso 1 1 calc R U . . .
C24 C 1.0324(5) 0.6030(2) 0.2743(4) 0.0281(14) Uani 1 1 d . . . . .
H24A H 1.052602 0.631089 0.239742 0.034 Uiso 1 1 calc R U . . .
H24B H 1.101323 0.595159 0.324843 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5788(5) 0.4445(2) 0.6031(4) 0.0257(13) Uani 1 1 d . . . . .
C26 C 0.5666(5) 0.4513(2) 0.6879(4) 0.0253(13) Uani 1 1 d . . . . .
C27 C 0.5287(5) 0.4098(2) 0.7276(4) 0.0258(13) Uani 1 1 d . . . . .
H27 H 0.518366 0.414756 0.784237 0.031 Uiso 1 1 calc R U . . .
C28 C 0.5054(5) 0.3621(2) 0.6889(4) 0.0259(13) Uani 1 1 d . . . . .
C29 C 0.5214(5) 0.3564(2) 0.6058(4) 0.0273(15) Uani 1 1 d . . . . .
H29 H 0.507053 0.323864 0.577899 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5572(5) 0.3959(2) 0.5620(4) 0.0259(13) Uani 1 1 d . . . . .
C31 C 0.5984(5) 0.4998(2) 0.7427(3) 0.0272(13) Uani 1 1 d . . . . .
H31 H 0.615605 0.526834 0.703884 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7081(5) 0.4910(2) 0.8206(4) 0.0318(15) Uani 1 1 d . . . . .
H32A H 0.695688 0.461476 0.855903 0.038 Uiso 1 1 calc R U . . .
H32B H 0.772150 0.482189 0.796934 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7422(6) 0.5369(3) 0.8808(4) 0.0417(18) Uani 1 1 d . . . . .
H33A H 0.764274 0.565271 0.847856 0.050 Uiso 1 1 calc R U . . .
H33B H 0.810051 0.528147 0.931725 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6439(6) 0.5542(3) 0.9151(4) 0.0480(19) Uani 1 1 d . . . . .
H34A H 0.667242 0.585287 0.951828 0.058 Uiso 1 1 calc R U . . .
H34B H 0.626422 0.527078 0.952689 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5362(6) 0.5656(2) 0.8370(4) 0.0433(17) Uani 1 1 d . . . . .
H35A H 0.472182 0.575485 0.860073 0.052 Uiso 1 1 calc R U . . .
H35B H 0.551992 0.594777 0.802499 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5008(5) 0.5195(2) 0.7768(4) 0.0339(15) Uani 1 1 d . . . . .
H36A H 0.433930 0.528795 0.725499 0.041 Uiso 1 1 calc R U . . .
H36B H 0.476255 0.491786 0.809685 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4719(5) 0.3181(2) 0.7382(4) 0.0266(13) Uani 1 1 d . . . . .
H37 H 0.457988 0.332808 0.792461 0.032 Uiso 1 1 calc R U . . .
C38 C 0.5673(5) 0.2789(2) 0.7696(4) 0.0306(13) Uani 1 1 d . . . . .
H38A H 0.638391 0.296269 0.805385 0.037 Uiso 1 1 calc R U . . .
H38B H 0.583102 0.263356 0.717456 0.037 Uiso 1 1 calc R U . . .
C39 C 0.5364(5) 0.2366(2) 0.8254(4) 0.0364(15) Uani 1 1 d . . . . .
H39A H 0.599005 0.210969 0.841722 0.044 Uiso 1 1 calc R U . . .
H39B H 0.528344 0.251458 0.880849 0.044 Uiso 1 1 calc R U . . .
C40 C 0.4240(5) 0.2107(2) 0.7739(4) 0.0363(15) Uani 1 1 d . . . . .
H40A H 0.435720 0.191778 0.723095 0.044 Uiso 1 1 calc R U . . .
H40B H 0.401890 0.185752 0.812838 0.044 Uiso 1 1 calc R U . . .
C41 C 0.3277(5) 0.2490(2) 0.7399(5) 0.0376(16) Uani 1 1 d . . . . .
H41A H 0.308680 0.264501 0.790813 0.045 Uiso 1 1 calc R U . . .
H41B H 0.258268 0.231141 0.702675 0.045 Uiso 1 1 calc R U . . .
C42 C 0.3605(5) 0.2911(2) 0.6856(4) 0.0345(15) Uani 1 1 d . . . . .
H42A H 0.297267 0.316418 0.667765 0.041 Uiso 1 1 calc R U . . .
H42B H 0.370729 0.276148 0.630995 0.041 Uiso 1 1 calc R U . . .
C43 C 0.5808(5) 0.3842(2) 0.4762(4) 0.0275(13) Uani 1 1 d . . . . .
H43 H 0.599732 0.417111 0.451590 0.033 Uiso 1 1 calc R U . . .
C44 C 0.6849(5) 0.3484(2) 0.4908(4) 0.0370(16) Uani 1 1 d . . . . .
H44A H 0.753140 0.365005 0.532347 0.044 Uiso 1 1 calc R U . . .
H44B H 0.669678 0.316552 0.519072 0.044 Uiso 1 1 calc R U . . .
C45 C 0.7119(6) 0.3351(3) 0.4073(5) 0.0472(18) Uani 1 1 d . . . . .
H45A H 0.776627 0.310413 0.421120 0.057 Uiso 1 1 calc R U . . .
H45B H 0.736489 0.366239 0.382477 0.057 Uiso 1 1 calc R U . . .
C46 C 0.6079(6) 0.3117(3) 0.3382(4) 0.0484(19) Uani 1 1 d . . . . .
H46A H 0.626537 0.306026 0.282150 0.058 Uiso 1 1 calc R U . . .
H46B H 0.589356 0.278218 0.359557 0.058 Uiso 1 1 calc R U . . .
C47 C 0.5048(6) 0.3468(2) 0.3211(4) 0.0391(17) Uani 1 1 d . . . . .
H47A H 0.437079 0.330007 0.279378 0.047 Uiso 1 1 calc R U . . .
H47B H 0.520349 0.378640 0.292846 0.047 Uiso 1 1 calc R U . . .
C48 C 0.4773(5) 0.3602(2) 0.4062(4) 0.0309(15) Uani 1 1 d . . . . .
H48A H 0.453464 0.328832 0.430929 0.037 Uiso 1 1 calc R U . . .
H48B H 0.411881 0.384465 0.392205 0.037 Uiso 1 1 calc R U . . .
C49 C 0.7667(4) 0.5008(2) 0.3903(3) 0.0183(10) Uani 1 1 d . . . . .
C50 C 0.6615(5) 0.4961(2) 0.3224(3) 0.0227(13) Uani 1 1 d . . . . .
C51 C 0.6577(5) 0.4634(2) 0.2527(4) 0.0245(13) Uani 1 1 d . . . . .
H51 H 0.587188 0.459979 0.206329 0.029 Uiso 1 1 calc R U . . .
C52 C 0.7518(5) 0.4356(2) 0.2474(4) 0.0251(13) Uani 1 1 d . . . . .
C53 C 0.8532(5) 0.4406(2) 0.3161(4) 0.0267(13) Uani 1 1 d . . . . .
H53 H 0.918484 0.421512 0.313499 0.032 Uiso 1 1 calc R U . . .
C54 C 0.8639(5) 0.4723(2) 0.3890(4) 0.0220(12) Uani 1 1 d . . . . .
C55 C 0.5551(5) 0.5266(2) 0.3218(4) 0.0241(12) Uani 1 1 d . . . . .
H55 H 0.575384 0.547417 0.377385 0.029 Uiso 1 1 calc R U . . .
C56 C 0.4518(5) 0.4933(2) 0.3213(4) 0.0303(14) Uani 1 1 d . . . . .
H56A H 0.432089 0.470973 0.268319 0.036 Uiso 1 1 calc R U . . .
H56B H 0.472758 0.471172 0.374516 0.036 Uiso 1 1 calc R U . . .
C57 C 0.3479(5) 0.5250(2) 0.3204(4) 0.0371(16) Uani 1 1 d . . . . .
H57A H 0.364402 0.544261 0.376757 0.045 Uiso 1 1 calc R U . . .
H57B H 0.281906 0.502015 0.316306 0.045 Uiso 1 1 calc R U . . .
C58 C 0.3155(5) 0.5624(2) 0.2428(4) 0.0380(16) Uani 1 1 d . . . . .
H58A H 0.290112 0.543172 0.186318 0.046 Uiso 1 1 calc R U . . .
H58B H 0.250518 0.584048 0.246707 0.046 Uiso 1 1 calc R U . . .
C59 C 0.4171(5) 0.5962(2) 0.2435(5) 0.0391(16) Uani 1 1 d . . . . .
H59A H 0.437109 0.618125 0.296955 0.047 Uiso 1 1 calc R U . . .
H59B H 0.395628 0.618634 0.190656 0.047 Uiso 1 1 calc R U . . .
C60 C 0.5212(5) 0.5640(2) 0.2432(4) 0.0322(14) Uani 1 1 d . . . . .
H60A H 0.587104 0.586778 0.246193 0.039 Uiso 1 1 calc R U . . .
H60B H 0.503364 0.544452 0.187041 0.039 Uiso 1 1 calc R U . . .
C61 C 0.7471(5) 0.3986(2) 0.1717(4) 0.0283(13) Uani 1 1 d . . . . .
H61 H 0.790463 0.367142 0.198684 0.034 Uiso 1 1 calc R U . . .
C62 C 0.8079(7) 0.4209(3) 0.1090(5) 0.063(2) Uani 1 1 d . . . . .
H62A H 0.886770 0.431558 0.143330 0.075 Uiso 1 1 calc R U . . .
H62B H 0.765739 0.451635 0.079534 0.075 Uiso 1 1 calc R U . . .
C63 C 0.8141(8) 0.3818(4) 0.0385(6) 0.084(3) Uani 1 1 d . . . . .
H63A H 0.850504 0.397735 -0.003070 0.101 Uiso 1 1 calc R U . . .
H63B H 0.862691 0.352593 0.067603 0.101 Uiso 1 1 calc R U . . .
C64 C 0.6968(7) 0.3627(3) -0.0123(4) 0.065(2) Uani 1 1 d . . . . .
H64A H 0.652624 0.390867 -0.048892 0.078 Uiso 1 1 calc R U . . .
H64B H 0.704740 0.335115 -0.052989 0.078 Uiso 1 1 calc R U . . .
C65 C 0.6313(6) 0.3427(3) 0.0463(5) 0.0494(19) Uani 1 1 d . . . . .
H65A H 0.667870 0.310833 0.075224 0.059 Uiso 1 1 calc R U . . .
H65B H 0.551652 0.334500 0.010080 0.059 Uiso 1 1 calc R U . . .
C66 C 0.6282(6) 0.3818(3) 0.1174(4) 0.0434(17) Uani 1 1 d . . . . .
H66A H 0.583664 0.412093 0.088452 0.052 Uiso 1 1 calc R U . . .
H66B H 0.588040 0.366688 0.157222 0.052 Uiso 1 1 calc R U . . .
C67 C 0.9775(5) 0.4726(2) 0.4646(4) 0.0222(13) Uani 1 1 d . . . . .
H67 H 0.968198 0.496474 0.511301 0.027 Uiso 1 1 calc R U . . .
C68 C 1.0800(5) 0.4915(2) 0.4359(4) 0.0313(15) Uani 1 1 d . . . . .
H68A H 1.086878 0.470447 0.385775 0.038 Uiso 1 1 calc R U . . .
H68B H 1.065992 0.527327 0.415012 0.038 Uiso 1 1 calc R U . . .
C69 C 1.1928(5) 0.4888(2) 0.5120(4) 0.0409(17) Uani 1 1 d . . . . .
H69A H 1.257170 0.499877 0.490235 0.049 Uiso 1 1 calc R U . . .
H69B H 1.188839 0.512543 0.559699 0.049 Uiso 1 1 calc R U . . .
C70 C 1.2165(5) 0.4349(2) 0.5496(4) 0.0377(16) Uani 1 1 d . . . . .
H70A H 1.226991 0.411539 0.503344 0.045 Uiso 1 1 calc R U . . .
H70B H 1.288412 0.434718 0.599922 0.045 Uiso 1 1 calc R U . . .
C71 C 1.1181(5) 0.4162(2) 0.5806(4) 0.0329(14) Uani 1 1 d . . . . .
H71A H 1.113612 0.437163 0.631526 0.039 Uiso 1 1 calc R U . . .
H71B H 1.132901 0.380345 0.601120 0.039 Uiso 1 1 calc R U . . .
C72 C 1.0032(5) 0.4190(2) 0.5067(4) 0.0309(14) Uani 1 1 d . . . . .
H72A H 0.940447 0.409264 0.531226 0.037 Uiso 1 1 calc R U . . .
H72B H 1.003950 0.394020 0.459934 0.037 Uiso 1 1 calc R U . . .
C73 C 0.7538(4) 0.6195(2) 0.6560(3) 0.0200(11) Uani 1 1 d . . . . .
C74 C 0.8567(5) 0.6242(2) 0.7255(3) 0.0243(13) Uani 1 1 d . . . . .
C75 C 0.8549(5) 0.6531(2) 0.7995(4) 0.0264(13) Uani 1 1 d . . . . .
H75 H 0.923795 0.655726 0.847705 0.032 Uiso 1 1 calc R U . . .
C76 C 0.7566(5) 0.6784(2) 0.8059(4) 0.0278(13) Uani 1 1 d . . . . .
C77 C 0.6589(5) 0.6742(2) 0.7333(4) 0.0255(13) Uani 1 1 d . . . . .
H77 H 0.591584 0.691911 0.735249 0.031 Uiso 1 1 calc R U . . .
C78 C 0.6533(5) 0.6456(2) 0.6575(4) 0.0246(13) Uani 1 1 d . . . . .
C79 C 0.9651(5) 0.5966(2) 0.7235(4) 0.0258(13) Uani 1 1 d . . . . .
H79 H 0.949262 0.582130 0.662413 0.031 Uiso 1 1 calc R U . . .
C80 C 1.0721(5) 0.6315(2) 0.7395(4) 0.0327(15) Uani 1 1 d . . . . .
H80A H 1.053616 0.660835 0.697930 0.039 Uiso 1 1 calc R U . . .
H80B H 1.094336 0.645077 0.800772 0.039 Uiso 1 1 calc R U . . .
C81 C 1.1722(5) 0.6010(3) 0.7252(5) 0.0441(18) Uani 1 1 d . . . . .
H81A H 1.151960 0.590302 0.662243 0.053 Uiso 1 1 calc R U . . .
H81B H 1.241150 0.623103 0.737942 0.053 Uiso 1 1 calc R U . . .
C82 C 1.2004(5) 0.5539(3) 0.7840(5) 0.0456(17) Uani 1 1 d . . . . .
H82A H 1.231636 0.564652 0.846725 0.055 Uiso 1 1 calc R U . . .
H82B H 1.260352 0.533659 0.768694 0.055 Uiso 1 1 calc R U . . .
C83 C 1.0942(5) 0.5206(2) 0.7731(4) 0.0366(16) Uani 1 1 d . . . . .
H83A H 1.069384 0.505724 0.712732 0.044 Uiso 1 1 calc R U . . .
H83B H 1.113859 0.492059 0.816296 0.044 Uiso 1 1 calc R U . . .
C84 C 0.9963(5) 0.5513(2) 0.7878(4) 0.0270(13) Uani 1 1 d . . . . .
H84A H 1.019117 0.564135 0.849608 0.032 Uiso 1 1 calc R U . . .
H84B H 0.928092 0.529045 0.779095 0.032 Uiso 1 1 calc R U . . .
C85 C 0.7594(5) 0.7071(2) 0.8896(4) 0.0313(14) Uani 1 1 d . . . . .
H85 H 0.813031 0.688163 0.940403 0.038 Uiso 1 1 calc R U . . .
C86 C 0.8083(6) 0.7608(2) 0.8901(4) 0.0382(16) Uani 1 1 d . . . . .
H86A H 0.758009 0.780493 0.839812 0.046 Uiso 1 1 calc R U . . .
H86B H 0.885560 0.758463 0.881876 0.046 Uiso 1 1 calc R U . . .
C87 C 0.8179(6) 0.7890(3) 0.9772(4) 0.0463(17) Uani 1 1 d . . . . .
H87A H 0.875476 0.771585 1.026728 0.056 Uiso 1 1 calc R U . . .
H87B H 0.844933 0.824361 0.973409 0.056 Uiso 1 1 calc R U . . .
C88 C 0.7034(6) 0.7905(3) 0.9959(5) 0.0484(18) Uani 1 1 d . . . . .
H88A H 0.713443 0.806857 1.054156 0.058 Uiso 1 1 calc R U . . .
H88B H 0.648303 0.811334 0.949997 0.058 Uiso 1 1 calc R U . . .
C89 C 0.6553(7) 0.7380(3) 0.9964(5) 0.057(2) Uani 1 1 d . . . . .
H89A H 0.578790 0.740286 1.005819 0.069 Uiso 1 1 calc R U . . .
H89B H 0.706640 0.718067 1.045958 0.069 Uiso 1 1 calc R U . . .
C90 C 0.6439(6) 0.7105(3) 0.9081(5) 0.0466(18) Uani 1 1 d . . . . .
H90A H 0.613390 0.675613 0.910254 0.056 Uiso 1 1 calc R U . . .
H90B H 0.588364 0.729230 0.859121 0.056 Uiso 1 1 calc R U . . .
C91 C 0.5427(5) 0.6446(2) 0.5801(4) 0.0250(13) Uani 1 1 d . . . . .
H91 H 0.552811 0.618742 0.536539 0.030 Uiso 1 1 calc R U . . .
C92 C 0.5221(5) 0.6963(2) 0.5332(4) 0.0344(15) Uani 1 1 d . . . . .
H92A H 0.588387 0.704269 0.511545 0.041 Uiso 1 1 calc R U . . .
H92B H 0.518461 0.723022 0.576615 0.041 Uiso 1 1 calc R U . . .
C93 C 0.4116(6) 0.6982(3) 0.4550(4) 0.0420(17) Uani 1 1 d . . . . .
H93A H 0.418525 0.674629 0.407930 0.050 Uiso 1 1 calc R U . . .
H93B H 0.400412 0.733211 0.430095 0.050 Uiso 1 1 calc R U . . .
C94 C 0.3070(5) 0.6830(3) 0.4841(4) 0.0433(17) Uani 1 1 d . . . . .
H94A H 0.294538 0.708773 0.526118 0.052 Uiso 1 1 calc R U . . .
H94B H 0.237334 0.682092 0.431751 0.052 Uiso 1 1 calc R U . . .
C95 C 0.3261(5) 0.6310(2) 0.5281(4) 0.0384(16) Uani 1 1 d . . . . .
H95A H 0.330580 0.604896 0.483995 0.046 Uiso 1 1 calc R U . . .
H95B H 0.259479 0.622493 0.549081 0.046 Uiso 1 1 calc R U . . .
C96 C 0.4362(5) 0.6292(3) 0.6066(4) 0.0386(17) Uani 1 1 d . . . . .
H96A H 0.447103 0.594182 0.631305 0.046 Uiso 1 1 calc R U . . .
H96B H 0.428126 0.652592 0.653584 0.046 Uiso 1 1 calc R U . . .
C101 C 0.2726(7) 0.4511(3) 0.0330(5) 0.057(2) Uani 1 1 d . . . . .
C102 C 0.3071(6) 0.4207(3) 0.1054(5) 0.052(2) Uani 1 1 d . . . . .
H102 H 0.381118 0.405355 0.120240 0.063 Uiso 1 1 calc R U . . .
C103 C 0.2373(6) 0.4114(3) 0.1589(6) 0.060(2) Uani 1 1 d . . . . .
H103 H 0.263593 0.389275 0.208567 0.072 Uiso 1 1 calc R U . . .
C104 C 0.1324(7) 0.4334(3) 0.1407(6) 0.068(2) Uani 1 1 d . . . . .
H104 H 0.085598 0.427835 0.178158 0.082 Uiso 1 1 calc R U . . .
C105 C 0.0947(7) 0.4642(3) 0.0670(6) 0.069(2) Uani 1 1 d . . . . .
H105 H 0.020228 0.479099 0.052577 0.083 Uiso 1 1 calc R U . . .
C106 C 0.1638(7) 0.4736(3) 0.0138(5) 0.067(2) Uani 1 1 d . . . . .
H106 H 0.137196 0.495450 -0.036173 0.081 Uiso 1 1 calc R U . . .
C107 C 0.3484(8) 0.4603(4) -0.0233(6) 0.107(4) Uani 1 1 d . . . . .
H10C H 0.409818 0.484122 0.006825 0.160 Uiso 1 1 calc R U . . .
H10D H 0.302995 0.474934 -0.080197 0.160 Uiso 1 1 calc R U . . .
H10E H 0.382391 0.427857 -0.033802 0.160 Uiso 1 1 calc R U . . .
C111 C 0.7417(5) 0.1686(3) 1.0167(4) 0.092(4) Uani 1 1 d G . . . .
C112 C 0.7933(6) 0.2160(2) 1.0171(4) 0.090(3) Uani 1 1 d G . . . .
H112 H 0.765065 0.245030 1.039989 0.109 Uiso 1 1 calc R U . . .
C113 C 0.8862(6) 0.2209(2) 0.9839(4) 0.094(3) Uani 1 1 d G . . . .
H113 H 0.921430 0.253304 0.984173 0.113 Uiso 1 1 calc R U . . .
C114 C 0.9274(4) 0.1784(3) 0.9504(4) 0.085(3) Uani 1 1 d G . . . .
H114 H 0.990913 0.181752 0.927731 0.103 Uiso 1 1 calc R U . . .
C115 C 0.8758(5) 0.1310(2) 0.9500(3) 0.080(3) Uani 1 1 d G . . . .
H115 H 0.904033 0.101925 0.927105 0.096 Uiso 1 1 calc R U . . .
C116 C 0.7829(5) 0.1261(2) 0.9832(4) 0.078(3) Uani 1 1 d G . . . .
H116 H 0.747668 0.093650 0.982921 0.093 Uiso 1 1 calc R U . . .
C117 C 0.6410(10) 0.1624(5) 1.0490(9) 0.178(8) Uani 1 1 d . . . . .
H11C H 0.570526 0.162374 0.998541 0.267 Uiso 1 1 calc R U . . .
H11D H 0.638381 0.190785 1.088857 0.267 Uiso 1 1 calc R U . . .
H11E H 0.647250 0.130019 1.081258 0.267 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
Sn1 O1 2.035(4) . ?
Sn1 O4 2.166(4) . ?
Sn1 O3 2.199(4) . ?
Sn2 O2 2.024(4) . ?
Sn2 O3 2.174(3) . ?
Sn2 O4 2.203(4) . ?
O1 C1 1.389(6) . ?
O2 C25 1.384(7) . ?
O3 C49 1.395(6) . ?
O4 C73 1.394(6) . ?
C1 C2 1.414(7) . ?
C1 C6 1.418(7) . ?
C2 C3 1.405(7) . ?
C2 C7 1.514(7) . ?
C3 C4 1.376(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(8) . ?
C4 C13 1.516(7) . ?
C5 C6 1.403(7) . ?
C5 H5 0.9500 . ?
C6 C19 1.529(8) . ?
C7 C8 1.534(8) . ?
C7 C12 1.539(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.539(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.511(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.527(7) . ?
C13 C18 1.533(7) . ?
C13 H13 1.0000 . ?
C14 C15 1.536(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.513(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.528(7) . ?
C19 C20 1.535(7) . ?
C19 H19 1.0000 . ?
C20 C21 1.527(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.522(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.406(8) . ?
C25 C30 1.415(8) . ?
C26 C27 1.401(8) . ?
C26 C31 1.517(8) . ?
C27 C28 1.382(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(8) . ?
C28 C37 1.515(8) . ?
C29 C30 1.387(8) . ?
C29 H29 0.9500 . ?
C30 C43 1.501(8) . ?
C31 C32 1.536(7) . ?
C31 C36 1.537(8) . ?
C31 H31 1.0000 . ?
C32 C33 1.511(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.534(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.517(7) . ?
C37 C42 1.533(8) . ?
C37 H37 1.0000 . ?
C38 C39 1.531(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.524(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.512(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.521(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.536(8) . ?
C43 C48 1.538(8) . ?
C43 H43 1.0000 . ?
C44 C45 1.497(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.528(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.513(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.523(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.406(7) . ?
C49 C50 1.407(7) . ?
C50 C51 1.384(7) . ?
C50 C55 1.520(7) . ?
C51 C52 1.382(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(8) . ?
C52 C61 1.528(8) . ?
C53 C54 1.395(7) . ?
C53 H53 0.9500 . ?
C54 C67 1.530(7) . ?
C55 C56 1.528(7) . ?
C55 C60 1.536(8) . ?
C55 H55 1.0000 . ?
C56 C57 1.509(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.526(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.517(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.524(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.509(8) . ?
C61 C62 1.523(8) . ?
C61 H61 1.0000 . ?
C62 C63 1.533(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.498(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.489(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.529(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.535(8) . ?
C67 C72 1.542(8) . ?
C67 H67 1.0000 . ?
C68 C69 1.530(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.524(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.508(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.530(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.400(7) . ?
C73 C78 1.409(7) . ?
C74 C75 1.398(7) . ?
C74 C79 1.515(7) . ?
C75 C76 1.398(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.385(8) . ?
C76 C85 1.515(8) . ?
C77 C78 1.397(8) . ?
C77 H77 0.9500 . ?
C78 C91 1.523(8) . ?
C79 C84 1.532(7) . ?
C79 C80 1.550(7) . ?
C79 H79 1.0000 . ?
C80 C81 1.531(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.518(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.527(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.513(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C90 1.524(9) . ?
C85 C86 1.524(8) . ?
C85 H85 1.0000 . ?
C86 C87 1.536(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.512(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.493(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.540(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.525(8) . ?
C91 C96 1.533(8) . ?
C91 H91 1.0000 . ?
C92 C93 1.529(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.532(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.515(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.528(8) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C101 C102 1.352(10) . ?
C101 C106 1.396(10) . ?
C101 C107 1.485(11) . ?
C102 C103 1.390(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.352(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.375(11) . ?
C104 H104 0.9500 . ?
C105 C106 1.382(11) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 C117 1.474(10) . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 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
O1 Sn1 O4 95.74(14) . . ?
O1 Sn1 O3 95.82(14) . . ?
O4 Sn1 O3 69.65(12) . . ?
O2 Sn2 O3 96.44(14) . . ?
O2 Sn2 O4 96.45(14) . . ?
O3 Sn2 O4 69.42(13) . . ?
C1 O1 Sn1 117.4(3) . . ?
C25 O2 Sn2 119.4(3) . . ?
C49 O3 Sn2 122.2(3) . . ?
C49 O3 Sn1 126.2(3) . . ?
Sn2 O3 Sn1 110.38(15) . . ?
C73 O4 Sn1 124.1(3) . . ?
C73 O4 Sn2 124.7(3) . . ?
Sn1 O4 Sn2 110.54(15) . . ?
O1 C1 C2 120.1(5) . . ?
O1 C1 C6 120.0(5) . . ?
C2 C1 C6 120.0(5) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 C7 119.5(5) . . ?
C1 C2 C7 122.9(5) . . ?
C4 C3 C2 124.2(5) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C3 C4 C5 117.1(5) . . ?
C3 C4 C13 120.5(5) . . ?
C5 C4 C13 122.2(5) . . ?
C4 C5 C6 122.5(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 C19 118.9(5) . . ?
C1 C6 C19 122.2(5) . . ?
C2 C7 C8 110.8(5) . . ?
C2 C7 C12 111.1(5) . . ?
C8 C7 C12 110.0(5) . . ?
C2 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C12 C7 H7 108.2 . . ?
C7 C8 C9 112.1(5) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 111.0(6) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 110.6(5) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 110.2(5) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C7 112.6(5) . . ?
C11 C12 H12A 109.1 . . ?
C7 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C7 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C4 C13 C14 115.2(5) . . ?
C4 C13 C18 111.5(5) . . ?
C14 C13 C18 109.7(5) . . ?
C4 C13 H13 106.7 . . ?
C14 C13 H13 106.7 . . ?
C18 C13 H13 106.7 . . ?
C13 C14 C15 110.6(5) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.3(5) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 111.5(5) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.9(5) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C13 111.8(5) . . ?
C17 C18 H18A 109.2 . . ?
C13 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C24 C19 C6 112.9(5) . . ?
C24 C19 C20 110.4(4) . . ?
C6 C19 C20 109.0(5) . . ?
C24 C19 H19 108.1 . . ?
C6 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C21 C20 C19 113.5(5) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 110.2(5) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 110.1(5) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C24 111.9(5) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C19 111.8(5) . . ?
C23 C24 H24A 109.2 . . ?
C19 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C19 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O2 C25 C26 120.2(5) . . ?
O2 C25 C30 120.1(5) . . ?
C26 C25 C30 119.7(5) . . ?
C27 C26 C25 118.2(5) . . ?
C27 C26 C31 117.0(5) . . ?
C25 C26 C31 124.7(5) . . ?
C28 C27 C26 123.6(6) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C27 C28 C29 116.5(5) . . ?
C27 C28 C37 120.6(5) . . ?
C29 C28 C37 122.7(5) . . ?
C30 C29 C28 123.1(6) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C29 C30 C25 118.8(6) . . ?
C29 C30 C43 118.4(5) . . ?
C25 C30 C43 122.6(5) . . ?
C26 C31 C32 110.0(5) . . ?
C26 C31 C36 113.0(5) . . ?
C32 C31 C36 110.3(5) . . ?
C26 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C36 C31 H31 107.8 . . ?
C33 C32 C31 113.1(5) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 111.3(5) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 110.2(5) . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 111.2(5) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 112.6(5) . . ?
C35 C36 H36A 109.1 . . ?
C31 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C31 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C28 C37 C38 112.5(5) . . ?
C28 C37 C42 113.8(5) . . ?
C38 C37 C42 109.3(4) . . ?
C28 C37 H37 106.9 . . ?
C38 C37 H37 106.9 . . ?
C42 C37 H37 106.9 . . ?
C37 C38 C39 112.3(5) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 110.5(5) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C39 111.7(5) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 111.8(5) . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C37 111.5(5) . . ?
C41 C42 H42A 109.3 . . ?
C37 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C37 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C30 C43 C44 111.3(5) . . ?
C30 C43 C48 113.2(5) . . ?
C44 C43 C48 108.6(5) . . ?
C30 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
C48 C43 H43 107.8 . . ?
C45 C44 C43 113.7(5) . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 C46 111.6(6) . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 110.4(5) . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 112.1(5) . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C43 112.2(5) . . ?
C47 C48 H48A 109.2 . . ?
C43 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C43 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
O3 C49 C54 119.3(4) . . ?
O3 C49 C50 119.5(5) . . ?
C54 C49 C50 121.3(5) . . ?
C51 C50 C49 117.8(5) . . ?
C51 C50 C55 119.8(5) . . ?
C49 C50 C55 122.4(5) . . ?
C52 C51 C50 123.0(5) . . ?
C52 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C53 C52 C51 117.6(5) . . ?
C53 C52 C61 119.2(5) . . ?
C51 C52 C61 123.1(5) . . ?
C52 C53 C54 123.0(6) . . ?
C52 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C53 C54 C49 117.3(5) . . ?
C53 C54 C67 119.0(5) . . ?
C49 C54 C67 123.6(5) . . ?
C50 C55 C56 113.7(4) . . ?
C50 C55 C60 111.0(4) . . ?
C56 C55 C60 109.8(4) . . ?
C50 C55 H55 107.4 . . ?
C56 C55 H55 107.4 . . ?
C60 C55 H55 107.4 . . ?
C57 C56 C55 112.1(5) . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 C58 111.8(5) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 110.8(5) . . ?
C59 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 110.9(5) . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C55 111.7(5) . . ?
C59 C60 H60A 109.3 . . ?
C55 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C55 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C66 C61 C62 108.3(5) . . ?
C66 C61 C52 115.6(5) . . ?
C62 C61 C52 110.9(5) . . ?
C66 C61 H61 107.2 . . ?
C62 C61 H61 107.2 . . ?
C52 C61 H61 107.2 . . ?
C61 C62 C63 110.9(6) . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 111.3(7) . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C65 C64 C63 112.8(6) . . ?
C65 C64 H64A 109.0 . . ?
C63 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
C63 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 C66 111.2(6) . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C61 C66 C65 112.3(5) . . ?
C61 C66 H66A 109.2 . . ?
C65 C66 H66A 109.2 . . ?
C61 C66 H66B 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C54 C67 C68 113.3(5) . . ?
C54 C67 C72 110.5(5) . . ?
C68 C67 C72 110.2(5) . . ?
C54 C67 H67 107.6 . . ?
C68 C67 H67 107.6 . . ?
C72 C67 H67 107.6 . . ?
C69 C68 C67 111.7(5) . . ?
C69 C68 H68A 109.3 . . ?
C67 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 107.9 . . ?
C70 C69 C68 111.6(5) . . ?
C70 C69 H69A 109.3 . . ?
C68 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C68 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C71 C70 C69 110.7(5) . . ?
C71 C70 H70A 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C70 C71 C72 111.6(5) . . ?
C70 C71 H71A 109.3 . . ?
C72 C71 H71A 109.3 . . ?
C70 C71 H71B 109.3 . . ?
C72 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 C67 113.2(5) . . ?
C71 C72 H72A 108.9 . . ?
C67 C72 H72A 108.9 . . ?
C71 C72 H72B 108.9 . . ?
C67 C72 H72B 108.9 . . ?
H72A C72 H72B 107.8 . . ?
O4 C73 C74 119.2(5) . . ?
O4 C73 C78 119.4(4) . . ?
C74 C73 C78 121.3(5) . . ?
C75 C74 C73 117.9(5) . . ?
C75 C74 C79 120.7(5) . . ?
C73 C74 C79 121.3(5) . . ?
C76 C75 C74 123.1(5) . . ?
C76 C75 H75 118.4 . . ?
C74 C75 H75 118.4 . . ?
C77 C76 C75 116.4(5) . . ?
C77 C76 C85 123.3(5) . . ?
C75 C76 C85 120.3(5) . . ?
C76 C77 C78 124.0(6) . . ?
C76 C77 H77 118.0 . . ?
C78 C77 H77 118.0 . . ?
C77 C78 C73 117.2(5) . . ?
C77 C78 C91 120.0(5) . . ?
C73 C78 C91 122.7(5) . . ?
C74 C79 C84 113.5(5) . . ?
C74 C79 C80 114.2(5) . . ?
C84 C79 C80 108.7(4) . . ?
C74 C79 H79 106.7 . . ?
C84 C79 H79 106.7 . . ?
C80 C79 H79 106.7 . . ?
C81 C80 C79 109.6(5) . . ?
C81 C80 H80A 109.7 . . ?
C79 C80 H80A 109.7 . . ?
C81 C80 H80B 109.7 . . ?
C79 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
C82 C81 C80 112.1(5) . . ?
C82 C81 H81A 109.2 . . ?
C80 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C80 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 C83 111.6(5) . . ?
C81 C82 H82A 109.3 . . ?
C83 C82 H82A 109.3 . . ?
C81 C82 H82B 109.3 . . ?
C83 C82 H82B 109.3 . . ?
H82A C82 H82B 108.0 . . ?
C84 C83 C82 111.1(5) . . ?
C84 C83 H83A 109.4 . . ?
C82 C83 H83A 109.4 . . ?
C84 C83 H83B 109.4 . . ?
C82 C83 H83B 109.4 . . ?
H83A C83 H83B 108.0 . . ?
C83 C84 C79 111.0(5) . . ?
C83 C84 H84A 109.4 . . ?
C79 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
C79 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C76 C85 C90 114.8(5) . . ?
C76 C85 C86 111.5(5) . . ?
C90 C85 C86 109.2(5) . . ?
C76 C85 H85 107.0 . . ?
C90 C85 H85 107.0 . . ?
C86 C85 H85 107.0 . . ?
C85 C86 C87 111.8(5) . . ?
C85 C86 H86A 109.3 . . ?
C87 C86 H86A 109.3 . . ?
C85 C86 H86B 109.3 . . ?
C87 C86 H86B 109.3 . . ?
H86A C86 H86B 107.9 . . ?
C88 C87 C86 111.3(5) . . ?
C88 C87 H87A 109.4 . . ?
C86 C87 H87A 109.4 . . ?
C88 C87 H87B 109.4 . . ?
C86 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C89 C88 C87 111.4(6) . . ?
C89 C88 H88A 109.4 . . ?
C87 C88 H88A 109.4 . . ?
C89 C88 H88B 109.4 . . ?
C87 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C88 C89 C90 110.6(6) . . ?
C88 C89 H89A 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 108.1 . . ?
C85 C90 C89 111.5(6) . . ?
C85 C90 H90A 109.3 . . ?
C89 C90 H90A 109.3 . . ?
C85 C90 H90B 109.3 . . ?
C89 C90 H90B 109.3 . . ?
H90A C90 H90B 108.0 . . ?
C78 C91 C92 110.5(5) . . ?
C78 C91 C96 113.6(5) . . ?
C92 C91 C96 109.8(5) . . ?
C78 C91 H91 107.6 . . ?
C92 C91 H91 107.6 . . ?
C96 C91 H91 107.6 . . ?
C91 C92 C93 113.3(5) . . ?
C91 C92 H92A 108.9 . . ?
C93 C92 H92A 108.9 . . ?
C91 C92 H92B 108.9 . . ?
C93 C92 H92B 108.9 . . ?
H92A C92 H92B 107.7 . . ?
C92 C93 C94 111.0(5) . . ?
C92 C93 H93A 109.4 . . ?
C94 C93 H93A 109.4 . . ?
C92 C93 H93B 109.4 . . ?
C94 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
C95 C94 C93 110.2(5) . . ?
C95 C94 H94A 109.6 . . ?
C93 C94 H94A 109.6 . . ?
C95 C94 H94B 109.6 . . ?
C93 C94 H94B 109.6 . . ?
H94A C94 H94B 108.1 . . ?
C94 C95 C96 112.0(5) . . ?
C94 C95 H95A 109.2 . . ?
C96 C95 H95A 109.2 . . ?
C94 C95 H95B 109.2 . . ?
C96 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 C91 112.2(5) . . ?
C95 C96 H96A 109.2 . . ?
C91 C96 H96A 109.2 . . ?
C95 C96 H96B 109.2 . . ?
C91 C96 H96B 109.2 . . ?
H96A C96 H96B 107.9 . . ?
C102 C101 C106 117.6(8) . . ?
C102 C101 C107 120.9(7) . . ?
C106 C101 C107 121.6(8) . . ?
C101 C102 C103 121.9(7) . . ?
C101 C102 H102 119.1 . . ?
C103 C102 H102 119.1 . . ?
C104 C103 C102 120.6(8) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C103 C104 C105 118.8(9) . . ?
C103 C104 H104 120.6 . . ?
C105 C104 H104 120.6 . . ?
C104 C105 C106 120.8(8) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C105 C106 C101 120.4(8) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C101 C107 H10C 109.5 . . ?
C101 C107 H10D 109.5 . . ?
H10C C107 H10D 109.5 . . ?
C101 C107 H10E 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C117 121.3(8) . . ?
C116 C111 C117 118.7(8) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C111 C117 H11C 109.5 . . ?
C111 C117 H11D 109.5 . . ?
H11C C117 H11D 109.5 . . ?
C111 C117 H11E 109.5 . . ?
H11C C117 H11E 109.5 . . ?
H11D C117 H11E 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
Sn1 O1 C1 C2 96.9(5) . . . . ?
Sn1 O1 C1 C6 -83.3(6) . . . . ?
O1 C1 C2 C3 179.6(5) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
O1 C1 C2 C7 -4.4(8) . . . . ?
C6 C1 C2 C7 175.8(5) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C7 C2 C3 C4 -176.3(5) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C2 C3 C4 C13 175.4(5) . . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
C13 C4 C5 C6 -174.7(5) . . . . ?
C4 C5 C6 C1 -1.0(9) . . . . ?
C4 C5 C6 C19 173.8(5) . . . . ?
O1 C1 C6 C5 -179.1(5) . . . . ?
C2 C1 C6 C5 0.8(8) . . . . ?
O1 C1 C6 C19 6.3(8) . . . . ?
C2 C1 C6 C19 -173.8(5) . . . . ?
C3 C2 C7 C8 63.8(7) . . . . ?
C1 C2 C7 C8 -112.1(6) . . . . ?
C3 C2 C7 C12 -58.9(7) . . . . ?
C1 C2 C7 C12 125.2(6) . . . . ?
C2 C7 C8 C9 -176.0(5) . . . . ?
C12 C7 C8 C9 -52.6(7) . . . . ?
C7 C8 C9 C10 56.0(8) . . . . ?
C8 C9 C10 C11 -58.1(7) . . . . ?
C9 C10 C11 C12 57.9(7) . . . . ?
C10 C11 C12 C7 -56.2(7) . . . . ?
C2 C7 C12 C11 176.4(5) . . . . ?
C8 C7 C12 C11 53.3(7) . . . . ?
C3 C4 C13 C14 129.0(6) . . . . ?
C5 C4 C13 C14 -55.9(7) . . . . ?
C3 C4 C13 C18 -105.2(6) . . . . ?
C5 C4 C13 C18 69.9(7) . . . . ?
C4 C13 C14 C15 -175.7(5) . . . . ?
C18 C13 C14 C15 57.6(6) . . . . ?
C13 C14 C15 C16 -57.0(7) . . . . ?
C14 C15 C16 C17 54.4(7) . . . . ?
C15 C16 C17 C18 -53.2(7) . . . . ?
C16 C17 C18 C13 54.8(7) . . . . ?
C4 C13 C18 C17 174.6(5) . . . . ?
C14 C13 C18 C17 -56.6(6) . . . . ?
C5 C6 C19 C24 53.9(7) . . . . ?
C1 C6 C19 C24 -131.5(6) . . . . ?
C5 C6 C19 C20 -69.1(6) . . . . ?
C1 C6 C19 C20 105.5(6) . . . . ?
C24 C19 C20 C21 52.5(6) . . . . ?
C6 C19 C20 C21 177.0(5) . . . . ?
C19 C20 C21 C22 -55.5(7) . . . . ?
C20 C21 C22 C23 56.8(6) . . . . ?
C21 C22 C23 C24 -58.0(6) . . . . ?
C22 C23 C24 C19 55.8(6) . . . . ?
C6 C19 C24 C23 -174.0(5) . . . . ?
C20 C19 C24 C23 -51.7(6) . . . . ?
Sn2 O2 C25 C26 80.1(6) . . . . ?
Sn2 O2 C25 C30 -100.4(5) . . . . ?
O2 C25 C26 C27 177.1(5) . . . . ?
C30 C25 C26 C27 -2.5(8) . . . . ?
O2 C25 C26 C31 -6.8(9) . . . . ?
C30 C25 C26 C31 173.7(5) . . . . ?
C25 C26 C27 C28 1.7(9) . . . . ?
C31 C26 C27 C28 -174.7(5) . . . . ?
C26 C27 C28 C29 -0.1(9) . . . . ?
C26 C27 C28 C37 176.1(5) . . . . ?
C27 C28 C29 C30 -0.8(9) . . . . ?
C37 C28 C29 C30 -177.0(5) . . . . ?
C28 C29 C30 C25 0.1(9) . . . . ?
C28 C29 C30 C43 175.0(6) . . . . ?
O2 C25 C30 C29 -177.9(5) . . . . ?
C26 C25 C30 C29 1.6(9) . . . . ?
O2 C25 C30 C43 7.3(8) . . . . ?
C26 C25 C30 C43 -173.1(5) . . . . ?
C27 C26 C31 C32 68.6(6) . . . . ?
C25 C26 C31 C32 -107.6(6) . . . . ?
C27 C26 C31 C36 -55.1(7) . . . . ?
C25 C26 C31 C36 128.7(6) . . . . ?
C26 C31 C32 C33 -177.4(5) . . . . ?
C36 C31 C32 C33 -52.1(7) . . . . ?
C31 C32 C33 C34 55.2(7) . . . . ?
C32 C33 C34 C35 -56.5(7) . . . . ?
C33 C34 C35 C36 56.8(7) . . . . ?
C34 C35 C36 C31 -55.6(7) . . . . ?
C26 C31 C36 C35 175.8(5) . . . . ?
C32 C31 C36 C35 52.2(7) . . . . ?
C27 C28 C37 C38 -107.3(6) . . . . ?
C29 C28 C37 C38 68.6(7) . . . . ?
C27 C28 C37 C42 127.6(6) . . . . ?
C29 C28 C37 C42 -56.4(8) . . . . ?
C28 C37 C38 C39 175.7(5) . . . . ?
C42 C37 C38 C39 -56.9(6) . . . . ?
C37 C38 C39 C40 56.1(7) . . . . ?
C38 C39 C40 C41 -53.9(7) . . . . ?
C39 C40 C41 C42 54.2(7) . . . . ?
C40 C41 C42 C37 -55.6(7) . . . . ?
C28 C37 C42 C41 -177.2(5) . . . . ?
C38 C37 C42 C41 56.1(7) . . . . ?
C29 C30 C43 C44 -66.1(7) . . . . ?
C25 C30 C43 C44 108.7(6) . . . . ?
C29 C30 C43 C48 56.6(7) . . . . ?
C25 C30 C43 C48 -128.6(6) . . . . ?
C30 C43 C44 C45 179.5(5) . . . . ?
C48 C43 C44 C45 54.2(7) . . . . ?
C43 C44 C45 C46 -55.6(8) . . . . ?
C44 C45 C46 C47 54.5(8) . . . . ?
C45 C46 C47 C48 -55.0(7) . . . . ?
C46 C47 C48 C43 56.1(7) . . . . ?
C30 C43 C48 C47 -177.8(5) . . . . ?
C44 C43 C48 C47 -53.6(7) . . . . ?
Sn2 O3 C49 C54 -73.4(5) . . . . ?
Sn1 O3 C49 C54 120.0(5) . . . . ?
Sn2 O3 C49 C50 105.0(5) . . . . ?
Sn1 O3 C49 C50 -61.5(6) . . . . ?
O3 C49 C50 C51 179.9(5) . . . . ?
C54 C49 C50 C51 -1.8(8) . . . . ?
O3 C49 C50 C55 1.9(8) . . . . ?
C54 C49 C50 C55 -179.7(5) . . . . ?
C49 C50 C51 C52 0.1(8) . . . . ?
C55 C50 C51 C52 178.1(5) . . . . ?
C50 C51 C52 C53 0.9(9) . . . . ?
C50 C51 C52 C61 178.5(5) . . . . ?
C51 C52 C53 C54 -0.3(9) . . . . ?
C61 C52 C53 C54 -178.0(5) . . . . ?
C52 C53 C54 C49 -1.2(9) . . . . ?
C52 C53 C54 C67 176.1(5) . . . . ?
O3 C49 C54 C53 -179.4(5) . . . . ?
C50 C49 C54 C53 2.3(8) . . . . ?
O3 C49 C54 C67 3.5(8) . . . . ?
C50 C49 C54 C67 -174.9(5) . . . . ?
C51 C50 C55 C56 61.2(7) . . . . ?
C49 C50 C55 C56 -120.9(6) . . . . ?
C51 C50 C55 C60 -63.2(7) . . . . ?
C49 C50 C55 C60 114.7(6) . . . . ?
C50 C55 C56 C57 -179.8(5) . . . . ?
C60 C55 C56 C57 -54.8(6) . . . . ?
C55 C56 C57 C58 55.4(7) . . . . ?
C56 C57 C58 C59 -55.3(7) . . . . ?
C57 C58 C59 C60 55.7(7) . . . . ?
C58 C59 C60 C55 -56.6(7) . . . . ?
C50 C55 C60 C59 -178.1(5) . . . . ?
C56 C55 C60 C59 55.4(6) . . . . ?
C53 C52 C61 C66 160.0(6) . . . . ?
C51 C52 C61 C66 -17.5(8) . . . . ?
C53 C52 C61 C62 -76.3(7) . . . . ?
C51 C52 C61 C62 106.2(7) . . . . ?
C66 C61 C62 C63 -58.0(8) . . . . ?
C52 C61 C62 C63 174.2(6) . . . . ?
C61 C62 C63 C64 56.3(10) . . . . ?
C62 C63 C64 C65 -53.3(10) . . . . ?
C63 C64 C65 C66 52.4(9) . . . . ?
C62 C61 C66 C65 58.0(8) . . . . ?
C52 C61 C66 C65 -177.0(5) . . . . ?
C64 C65 C66 C61 -55.6(8) . . . . ?
C53 C54 C67 C68 63.1(7) . . . . ?
C49 C54 C67 C68 -119.7(6) . . . . ?
C53 C54 C67 C72 -61.0(7) . . . . ?
C49 C54 C67 C72 116.1(6) . . . . ?
C54 C67 C68 C69 -177.2(5) . . . . ?
C72 C67 C68 C69 -52.9(6) . . . . ?
C67 C68 C69 C70 56.5(7) . . . . ?
C68 C69 C70 C71 -57.1(7) . . . . ?
C69 C70 C71 C72 55.3(7) . . . . ?
C70 C71 C72 C67 -53.9(7) . . . . ?
C54 C67 C72 C71 177.8(5) . . . . ?
C68 C67 C72 C71 51.9(7) . . . . ?
Sn1 O4 C73 C74 -106.2(5) . . . . ?
Sn2 O4 C73 C74 63.3(6) . . . . ?
Sn1 O4 C73 C78 74.0(6) . . . . ?
Sn2 O4 C73 C78 -116.6(5) . . . . ?
O4 C73 C74 C75 -175.8(5) . . . . ?
C78 C73 C74 C75 4.1(8) . . . . ?
O4 C73 C74 C79 0.7(8) . . . . ?
C78 C73 C74 C79 -179.4(5) . . . . ?
C73 C74 C75 C76 -1.8(9) . . . . ?
C79 C74 C75 C76 -178.3(5) . . . . ?
C74 C75 C76 C77 -1.1(9) . . . . ?
C74 C75 C76 C85 177.3(5) . . . . ?
C75 C76 C77 C78 1.9(9) . . . . ?
C85 C76 C77 C78 -176.5(6) . . . . ?
C76 C77 C78 C73 0.2(9) . . . . ?
C76 C77 C78 C91 -178.3(5) . . . . ?
O4 C73 C78 C77 176.5(5) . . . . ?
C74 C73 C78 C77 -3.3(8) . . . . ?
O4 C73 C78 C91 -4.9(8) . . . . ?
C74 C73 C78 C91 175.2(5) . . . . ?
C75 C74 C79 C84 69.4(7) . . . . ?
C73 C74 C79 C84 -107.0(6) . . . . ?
C75 C74 C79 C80 -55.9(7) . . . . ?
C73 C74 C79 C80 127.6(6) . . . . ?
C74 C79 C80 C81 -173.4(5) . . . . ?
C84 C79 C80 C81 58.8(6) . . . . ?
C79 C80 C81 C82 -56.5(7) . . . . ?
C80 C81 C82 C83 53.8(7) . . . . ?
C81 C82 C83 C84 -53.9(7) . . . . ?
C82 C83 C84 C79 57.8(7) . . . . ?
C74 C79 C84 C83 171.5(5) . . . . ?
C80 C79 C84 C83 -60.3(6) . . . . ?
C77 C76 C85 C90 26.5(9) . . . . ?
C75 C76 C85 C90 -151.8(6) . . . . ?
C77 C76 C85 C86 -98.3(7) . . . . ?
C75 C76 C85 C86 83.4(7) . . . . ?
C76 C85 C86 C87 -176.7(5) . . . . ?
C90 C85 C86 C87 55.4(7) . . . . ?
C85 C86 C87 C88 -55.2(8) . . . . ?
C86 C87 C88 C89 55.4(8) . . . . ?
C87 C88 C89 C90 -56.4(8) . . . . ?
C76 C85 C90 C89 177.3(6) . . . . ?
C86 C85 C90 C89 -56.7(7) . . . . ?
C88 C89 C90 C85 57.9(8) . . . . ?
C77 C78 C91 C92 70.2(7) . . . . ?
C73 C78 C91 C92 -108.3(6) . . . . ?
C77 C78 C91 C96 -53.7(7) . . . . ?
C73 C78 C91 C96 127.8(6) . . . . ?
C78 C91 C92 C93 -179.5(5) . . . . ?
C96 C91 C92 C93 -53.4(7) . . . . ?
C91 C92 C93 C94 55.3(7) . . . . ?
C92 C93 C94 C95 -55.2(7) . . . . ?
C93 C94 C95 C96 56.2(7) . . . . ?
C94 C95 C96 C91 -56.0(7) . . . . ?
C78 C91 C96 C95 177.4(5) . . . . ?
C92 C91 C96 C95 53.1(7) . . . . ?
C106 C101 C102 C103 0.7(12) . . . . ?
C107 C101 C102 C103 -179.6(8) . . . . ?
C101 C102 C103 C104 -1.3(12) . . . . ?
C102 C103 C104 C105 1.8(12) . . . . ?
C103 C104 C105 C106 -1.8(13) . . . . ?
C104 C105 C106 C101 1.3(13) . . . . ?
C102 C101 C106 C105 -0.7(12) . . . . ?
C107 C101 C106 C105 179.6(9) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C117 C111 C112 C113 -178.2(7) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C117 C111 C116 C115 178.3(7) . . . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_CM79FMI_SQ
_database_code_depnum_ccdc_archive 'CCDC 2251545'
loop_
_audit_author_name
_audit_author_address
'James C. Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2023-06-17 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H140 Ge2 O4 [+ solvent]'
_chemical_formula_sum            'C96 H140 Ge2 O4'
_chemical_formula_weight         1503.31

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'
Ge Ge 0.1547 1.8001 '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'

_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                   19.3073(12)
_cell_length_b                   16.9581(11)
_cell_length_c                   31.157(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.2858(16)
_cell_angle_gamma                90
_cell_volume                     10037.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.49

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_F_000             3248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.641
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8432
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon2 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88299
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.072
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23068
_reflns_number_gt                17986
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Apex3 (2019.11-0) (Bruker, 2019)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;

Three severely disordered n-hexane molecules were found and eventually 
removed from further consideration using the program Squeeze.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+5.0138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23068
_refine_ls_number_parameters     919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.71388(2) 0.45593(2) 0.72243(2) 0.01783(4) Uani 1 1 d . . . . .
Ge2 Ge 0.78723(2) 0.60532(2) 0.77883(2) 0.01858(4) Uani 1 1 d . . . . .
O1 O 0.68914(5) 0.50256(6) 0.66892(3) 0.0230(2) Uani 1 1 d . . . . .
O2 O 0.81280(6) 0.55889(6) 0.83243(3) 0.0232(2) Uani 1 1 d . . . . .
O3 O 0.69566(5) 0.54919(6) 0.75841(3) 0.0198(2) Uani 1 1 d . . . . .
O4 O 0.80534(5) 0.51204(6) 0.74292(3) 0.0189(2) Uani 1 1 d . . . . .
C1 C 0.65620(8) 0.45501(9) 0.63461(5) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.69703(8) 0.41486(10) 0.60818(5) 0.0237(3) Uani 1 1 d . . . . .
C3 C 0.66295(8) 0.36823(10) 0.57410(5) 0.0268(3) Uani 1 1 d . . . . .
H3 H 0.690616 0.341412 0.556374 0.032 Uiso 1 1 calc R U . . .
C4 C 0.59024(8) 0.35910(10) 0.56483(5) 0.0280(3) Uani 1 1 d . . . . .
C5 C 0.55168(8) 0.39983(10) 0.59112(5) 0.0280(3) Uani 1 1 d . . . . .
H5 H 0.501854 0.395097 0.585193 0.034 Uiso 1 1 calc R U . . .
C6 C 0.58242(8) 0.44747(9) 0.62588(5) 0.0237(3) Uani 1 1 d . . . . .
C7 C 0.77682(8) 0.41392(10) 0.61732(5) 0.0236(3) Uani 1 1 d . . . . .
H7 H 0.793610 0.453919 0.640420 0.028 Uiso 1 1 calc R U . . .
C8 C 0.80147(8) 0.33229(10) 0.63485(6) 0.0301(4) Uani 1 1 d . . . . .
H8A H 0.785365 0.323448 0.662904 0.036 Uiso 1 1 calc R U . . .
H8B H 0.779267 0.291633 0.614045 0.036 Uiso 1 1 calc R U . . .
C9 C 0.88104(9) 0.32240(12) 0.64185(6) 0.0368(4) Uani 1 1 d . . . . .
H9A H 0.893751 0.267949 0.651684 0.044 Uiso 1 1 calc R U . . .
H9B H 0.903521 0.359179 0.664855 0.044 Uiso 1 1 calc R U . . .
C10 C 0.90800(9) 0.33898(12) 0.59969(6) 0.0396(4) Uani 1 1 d . . . . .
H10A H 0.959810 0.332839 0.604671 0.047 Uiso 1 1 calc R U . . .
H10B H 0.887239 0.300666 0.577029 0.047 Uiso 1 1 calc R U . . .
C11 C 0.88821(9) 0.42245(12) 0.58416(6) 0.0355(4) Uani 1 1 d . . . . .
H11A H 0.905541 0.432623 0.556625 0.043 Uiso 1 1 calc R U . . .
H11B H 0.911080 0.460701 0.606225 0.043 Uiso 1 1 calc R U . . .
C12 C 0.80840(8) 0.43411(11) 0.57670(5) 0.0292(4) Uani 1 1 d . . . . .
H12A H 0.786243 0.400333 0.552135 0.035 Uiso 1 1 calc R U . . .
H12B H 0.797349 0.489680 0.568437 0.035 Uiso 1 1 calc R U . . .
C13 C 0.55466(9) 0.30520(11) 0.52883(5) 0.0306(4) Uani 1 1 d . . . . .
H13 H 0.502843 0.308353 0.528492 0.037 Uiso 1 1 calc R U . . .
C14 C 0.57644(11) 0.21923(11) 0.53744(6) 0.0396(4) Uani 1 1 d . . . . .
H14A H 0.565838 0.202860 0.566076 0.047 Uiso 1 1 calc R U . . .
H14B H 0.627849 0.214239 0.538668 0.047 Uiso 1 1 calc R U . . .
C15 C 0.53791(12) 0.16474(13) 0.50189(6) 0.0478(5) Uani 1 1 d . . . . .
H15A H 0.554795 0.109972 0.507639 0.057 Uiso 1 1 calc R U . . .
H15B H 0.486811 0.165759 0.502466 0.057 Uiso 1 1 calc R U . . .
C16 C 0.55047(11) 0.19052(12) 0.45711(6) 0.0425(5) Uani 1 1 d . . . . .
H16A H 0.600963 0.184228 0.455612 0.051 Uiso 1 1 calc R U . . .
H16B H 0.523074 0.156285 0.434494 0.051 Uiso 1 1 calc R U . . .
C17 C 0.52909(10) 0.27560(12) 0.44793(6) 0.0394(4) Uani 1 1 d . . . . .
H17A H 0.477587 0.280773 0.446173 0.047 Uiso 1 1 calc R U . . .
H17B H 0.540545 0.291518 0.419433 0.047 Uiso 1 1 calc R U . . .
C18 C 0.56709(10) 0.33030(11) 0.48369(5) 0.0361(4) Uani 1 1 d . . . . .
H18A H 0.618226 0.329562 0.483219 0.043 Uiso 1 1 calc R U . . .
H18B H 0.550036 0.384962 0.477753 0.043 Uiso 1 1 calc R U . . .
C19 C 0.53361(8) 0.48701(9) 0.65250(5) 0.0235(3) Uani 1 1 d . . . . .
H19 H 0.562513 0.518662 0.676261 0.028 Uiso 1 1 calc R U . . .
C20 C 0.48171(8) 0.54226(10) 0.62386(5) 0.0285(3) Uani 1 1 d . . . . .
H20A H 0.508337 0.585103 0.612583 0.034 Uiso 1 1 calc R U . . .
H20B H 0.456445 0.512337 0.598549 0.034 Uiso 1 1 calc R U . . .
C21 C 0.42827(9) 0.57828(11) 0.64865(6) 0.0357(4) Uani 1 1 d . . . . .
H21A H 0.452938 0.612722 0.672163 0.043 Uiso 1 1 calc R U . . .
H21B H 0.394696 0.611244 0.628547 0.043 Uiso 1 1 calc R U . . .
C22 C 0.38804(9) 0.51472(12) 0.66838(7) 0.0410(5) Uani 1 1 d . . . . .
H22A H 0.355510 0.539730 0.685547 0.049 Uiso 1 1 calc R U . . .
H22B H 0.359605 0.483482 0.644744 0.049 Uiso 1 1 calc R U . . .
C23 C 0.43836(10) 0.46052(11) 0.69770(6) 0.0361(4) Uani 1 1 d . . . . .
H23A H 0.411305 0.417882 0.708818 0.043 Uiso 1 1 calc R U . . .
H23B H 0.463085 0.490776 0.723045 0.043 Uiso 1 1 calc R U . . .
C24 C 0.49238(9) 0.42434(10) 0.67323(5) 0.0306(4) Uani 1 1 d . . . . .
H24A H 0.467903 0.389072 0.650065 0.037 Uiso 1 1 calc R U . . .
H24B H 0.525873 0.391924 0.693708 0.037 Uiso 1 1 calc R U . . .
C25 C 0.84572(8) 0.60694(9) 0.86644(5) 0.0225(3) Uani 1 1 d . . . . .
C26 C 0.80508(8) 0.64701(9) 0.89296(5) 0.0235(3) Uani 1 1 d . . . . .
C27 C 0.83928(8) 0.69413(10) 0.92678(5) 0.0268(3) Uani 1 1 d . . . . .
H27 H 0.811777 0.720702 0.944692 0.032 Uiso 1 1 calc R U . . .
C28 C 0.91185(8) 0.70402(10) 0.93550(5) 0.0270(3) Uani 1 1 d . . . . .
C29 C 0.95031(8) 0.66365(10) 0.90912(5) 0.0269(3) Uani 1 1 d . . . . .
H29 H 1.000057 0.669366 0.914594 0.032 Uiso 1 1 calc R U . . .
C30 C 0.91950(8) 0.61481(9) 0.87478(5) 0.0245(3) Uani 1 1 d . . . . .
C31 C 0.72538(8) 0.64725(10) 0.88443(5) 0.0264(3) Uani 1 1 d . . . . .
H31 H 0.708397 0.608668 0.860594 0.032 Uiso 1 1 calc R U . . .
C32 C 0.69965(9) 0.72997(11) 0.86878(7) 0.0383(4) Uani 1 1 d . . . . .
H32A H 0.721336 0.769448 0.890496 0.046 Uiso 1 1 calc R U . . .
H32B H 0.715439 0.741580 0.840910 0.046 Uiso 1 1 calc R U . . .
C33 C 0.61994(10) 0.73784(14) 0.86220(8) 0.0529(6) Uani 1 1 d . . . . .
H33A H 0.606200 0.792478 0.853265 0.064 Uiso 1 1 calc R U . . .
H33B H 0.598034 0.701878 0.838610 0.064 Uiso 1 1 calc R U . . .
C34 C 0.59368(11) 0.71824(16) 0.90335(8) 0.0644(8) Uani 1 1 d . . . . .
H34A H 0.541777 0.723279 0.898397 0.077 Uiso 1 1 calc R U . . .
H34B H 0.613733 0.755803 0.926594 0.077 Uiso 1 1 calc R U . . .
C35 C 0.61476(10) 0.63425(16) 0.91781(7) 0.0571(7) Uani 1 1 d . . . . .
H35A H 0.592094 0.596588 0.895336 0.069 Uiso 1 1 calc R U . . .
H35B H 0.597861 0.622446 0.945301 0.069 Uiso 1 1 calc R U . . .
C36 C 0.69529(10) 0.62351(13) 0.92488(6) 0.0401(4) Uani 1 1 d . . . . .
H36A H 0.717447 0.656060 0.949992 0.048 Uiso 1 1 calc R U . . .
H36B H 0.707024 0.567639 0.931979 0.048 Uiso 1 1 calc R U . . .
C37 C 0.94697(8) 0.76068(10) 0.97030(5) 0.0288(4) Uani 1 1 d . . . . .
H37 H 0.998754 0.758480 0.970379 0.035 Uiso 1 1 calc R U . . .
C38 C 0.92315(9) 0.84551(10) 0.95972(6) 0.0328(4) Uani 1 1 d . . . . .
H38A H 0.871746 0.849317 0.958815 0.039 Uiso 1 1 calc R U . . .
H38B H 0.932643 0.859689 0.930490 0.039 Uiso 1 1 calc R U . . .
C39 C 0.96082(10) 0.90401(11) 0.99333(6) 0.0380(4) Uani 1 1 d . . . . .
H39A H 1.011627 0.904806 0.991890 0.046 Uiso 1 1 calc R U . . .
H39B H 0.941793 0.957598 0.986310 0.046 Uiso 1 1 calc R U . . .
C40 C 0.95144(10) 0.88199(12) 1.03914(6) 0.0395(4) Uani 1 1 d . . . . .
H40A H 0.979661 0.918113 1.060347 0.047 Uiso 1 1 calc R U . . .
H40B H 0.901356 0.888267 1.041696 0.047 Uiso 1 1 calc R U . . .
C41 C 0.97419(10) 0.79766(12) 1.04999(6) 0.0392(4) Uani 1 1 d . . . . .
H41A H 0.964476 0.784041 1.079240 0.047 Uiso 1 1 calc R U . . .
H41B H 1.025552 0.793022 1.050915 0.047 Uiso 1 1 calc R U . . .
C42 C 0.93570(10) 0.73949(11) 1.01641(5) 0.0338(4) Uani 1 1 d . . . . .
H42A H 0.884739 0.740374 1.017386 0.041 Uiso 1 1 calc R U . . .
H42B H 0.953352 0.685463 1.023769 0.041 Uiso 1 1 calc R U . . .
C43 C 0.96849(8) 0.57595(9) 0.84806(5) 0.0243(3) Uani 1 1 d . . . . .
H43 H 0.939746 0.543610 0.824557 0.029 Uiso 1 1 calc R U . . .
C44 C 1.02186(9) 0.52178(10) 0.87646(5) 0.0302(4) Uani 1 1 d . . . . .
H44A H 1.047450 0.552290 0.901440 0.036 Uiso 1 1 calc R U . . .
H44B H 0.996336 0.478521 0.888238 0.036 Uiso 1 1 calc R U . . .
C45 C 1.07490(9) 0.48658(11) 0.85069(6) 0.0386(4) Uani 1 1 d . . . . .
H45A H 1.109470 0.454108 0.870420 0.046 Uiso 1 1 calc R U . . .
H45B H 1.049900 0.451778 0.827472 0.046 Uiso 1 1 calc R U . . .
C46 C 1.11331(10) 0.55034(13) 0.83034(7) 0.0466(5) Uani 1 1 d . . . . .
H46A H 1.142195 0.581911 0.853638 0.056 Uiso 1 1 calc R U . . .
H46B H 1.145297 0.525749 0.812666 0.056 Uiso 1 1 calc R U . . .
C47 C 1.06188(11) 0.60380(12) 0.80169(6) 0.0413(5) Uani 1 1 d . . . . .
H47A H 1.036865 0.573344 0.776509 0.050 Uiso 1 1 calc R U . . .
H47B H 1.088053 0.646894 0.790276 0.050 Uiso 1 1 calc R U . . .
C48 C 1.00830(10) 0.63905(10) 0.82678(6) 0.0331(4) Uani 1 1 d . . . . .
H48A H 0.973988 0.671009 0.806567 0.040 Uiso 1 1 calc R U . . .
H48B H 1.032939 0.674664 0.849712 0.040 Uiso 1 1 calc R U . . .
C49 C 0.62964(7) 0.56934(9) 0.76766(5) 0.0218(3) Uani 1 1 d . . . . .
C50 C 0.59664(8) 0.63878(10) 0.74965(5) 0.0251(3) Uani 1 1 d . . . . .
C51 C 0.52978(8) 0.65480(10) 0.75828(6) 0.0302(4) Uani 1 1 d . . . . .
H51 H 0.506424 0.701205 0.746260 0.036 Uiso 1 1 calc R U . . .
C52 C 0.49587(8) 0.60644(10) 0.78347(6) 0.0326(4) Uani 1 1 d . . . . .
C53 C 0.53110(8) 0.53944(10) 0.80182(6) 0.0309(4) Uani 1 1 d . . . . .
H53 H 0.508879 0.506497 0.819962 0.037 Uiso 1 1 calc R U . . .
C54 C 0.59831(8) 0.51914(10) 0.79434(5) 0.0254(3) Uani 1 1 d . . . . .
C55 C 0.63083(8) 0.69694(9) 0.72273(5) 0.0251(3) Uani 1 1 d . . . . .
H55 H 0.679085 0.676837 0.721373 0.030 Uiso 1 1 calc R U . . .
C56 C 0.59110(11) 0.70517(11) 0.67574(6) 0.0413(5) Uani 1 1 d . . . . .
H56A H 0.541843 0.720890 0.676152 0.050 Uiso 1 1 calc R U . . .
H56B H 0.590217 0.653493 0.660870 0.050 Uiso 1 1 calc R U . . .
C57 C 0.62552(12) 0.76662(12) 0.65009(6) 0.0475(5) Uani 1 1 d . . . . .
H57A H 0.673156 0.748376 0.647151 0.057 Uiso 1 1 calc R U . . .
H57B H 0.597264 0.772051 0.620425 0.057 Uiso 1 1 calc R U . . .
C58 C 0.63104(10) 0.84663(11) 0.67281(7) 0.0434(5) Uani 1 1 d . . . . .
H58A H 0.655113 0.884504 0.656264 0.052 Uiso 1 1 calc R U . . .
H58B H 0.583274 0.867125 0.673610 0.052 Uiso 1 1 calc R U . . .
C59 C 0.67189(9) 0.83898(10) 0.71891(6) 0.0341(4) Uani 1 1 d . . . . .
H59A H 0.673061 0.890735 0.733730 0.041 Uiso 1 1 calc R U . . .
H59B H 0.721001 0.823494 0.717862 0.041 Uiso 1 1 calc R U . . .
C60 C 0.63909(9) 0.77819(10) 0.74487(6) 0.0344(4) Uani 1 1 d . . . . .
H60A H 0.592215 0.797186 0.748947 0.041 Uiso 1 1 calc R U . . .
H60B H 0.668804 0.772712 0.774091 0.041 Uiso 1 1 calc R U . . .
C61 C 0.42106(9) 0.62854(11) 0.78846(7) 0.0413(5) Uani 1 1 d . . . . .
H61 H 0.397319 0.646741 0.758953 0.050 Uiso 1 1 calc R U . . .
C62 C 0.41985(8) 0.69930(10) 0.81867(6) 0.0320(4) Uani 1 1 d . . . . .
H62A H 0.445985 0.685907 0.848063 0.038 Uiso 1 1 calc R U . . .
H62B H 0.444094 0.744279 0.807499 0.038 Uiso 1 1 calc R U . . .
C63 C 0.34532(10) 0.72376(12) 0.82220(9) 0.0520(6) Uani 1 1 d . . . . .
H63A H 0.347649 0.763721 0.845580 0.062 Uiso 1 1 calc R U . . .
H63B H 0.323203 0.748958 0.794461 0.062 Uiso 1 1 calc R U . . .
C64 C 0.30036(11) 0.65843(14) 0.83157(9) 0.0617(7) Uani 1 1 d . . . . .
H64A H 0.251260 0.677515 0.828520 0.074 Uiso 1 1 calc R U . . .
H64B H 0.315743 0.641484 0.862192 0.074 Uiso 1 1 calc R U . . .
C65 C 0.30210(9) 0.58746(12) 0.80164(8) 0.0450(5) Uani 1 1 d . . . . .
H65A H 0.277489 0.600904 0.771881 0.054 Uiso 1 1 calc R U . . .
H65B H 0.276850 0.542817 0.812344 0.054 Uiso 1 1 calc R U . . .
C66 C 0.37779(10) 0.56252(12) 0.79987(9) 0.0558(6) Uani 1 1 d . . . . .
H66A H 0.399790 0.541024 0.828625 0.067 Uiso 1 1 calc R U . . .
H66B H 0.376928 0.519998 0.778008 0.067 Uiso 1 1 calc R U . . .
C67 C 0.63339(8) 0.44428(10) 0.81351(5) 0.0267(3) Uani 1 1 d . . . . .
H67 H 0.682204 0.443773 0.806908 0.032 Uiso 1 1 calc R U . . .
C68 C 0.63983(10) 0.43983(11) 0.86340(6) 0.0369(4) Uani 1 1 d . . . . .
H68A H 0.665134 0.486939 0.876888 0.044 Uiso 1 1 calc R U . . .
H68B H 0.592255 0.439518 0.871102 0.044 Uiso 1 1 calc R U . . .
C69 C 0.67918(11) 0.36611(12) 0.88109(6) 0.0439(5) Uani 1 1 d . . . . .
H69A H 0.681183 0.363556 0.913031 0.053 Uiso 1 1 calc R U . . .
H69B H 0.728084 0.368962 0.875635 0.053 Uiso 1 1 calc R U . . .
C70 C 0.64436(11) 0.29159(12) 0.86018(7) 0.0458(5) Uani 1 1 d . . . . .
H70A H 0.673827 0.245359 0.870762 0.055 Uiso 1 1 calc R U . . .
H70B H 0.597961 0.284704 0.869020 0.055 Uiso 1 1 calc R U . . .
C71 C 0.63447(10) 0.29531(11) 0.81065(6) 0.0380(4) Uani 1 1 d . . . . .
H71A H 0.607305 0.248714 0.798047 0.046 Uiso 1 1 calc R U . . .
H71B H 0.681089 0.293608 0.801635 0.046 Uiso 1 1 calc R U . . .
C72 C 0.59588(9) 0.37024(10) 0.79283(6) 0.0321(4) Uani 1 1 d . . . . .
H72A H 0.547242 0.368983 0.798841 0.039 Uiso 1 1 calc R U . . .
H72B H 0.593094 0.372316 0.760815 0.039 Uiso 1 1 calc R U . . .
C73 C 0.87148(7) 0.49165(9) 0.73369(5) 0.0195(3) Uani 1 1 d . . . . .
C74 C 0.90478(8) 0.42335(9) 0.75244(5) 0.0209(3) Uani 1 1 d . . . . .
C75 C 0.97207(8) 0.40740(9) 0.74397(5) 0.0223(3) Uani 1 1 d . . . . .
H75 H 0.995771 0.361542 0.756479 0.027 Uiso 1 1 calc R U . . .
C76 C 1.00588(8) 0.45549(9) 0.71811(5) 0.0224(3) Uani 1 1 d . . . . .
C77 C 0.96977(8) 0.52117(9) 0.69917(5) 0.0230(3) Uani 1 1 d . . . . .
H77 H 0.991545 0.553770 0.680635 0.028 Uiso 1 1 calc R U . . .
C78 C 0.90235(8) 0.54109(9) 0.70640(5) 0.0208(3) Uani 1 1 d . . . . .
C79 C 0.87155(8) 0.36608(9) 0.78042(5) 0.0239(3) Uani 1 1 d . . . . .
H79 H 0.823420 0.386147 0.782146 0.029 Uiso 1 1 calc R U . . .
C80 C 0.91297(10) 0.35979(11) 0.82714(5) 0.0338(4) Uani 1 1 d . . . . .
H80A H 0.962311 0.345221 0.826125 0.041 Uiso 1 1 calc R U . . .
H80B H 0.913378 0.411858 0.841546 0.041 Uiso 1 1 calc R U . . .
C81 C 0.88145(11) 0.29875(12) 0.85396(6) 0.0418(5) Uani 1 1 d . . . . .
H81A H 0.911203 0.294599 0.883239 0.050 Uiso 1 1 calc R U . . .
H81B H 0.833991 0.316226 0.857746 0.050 Uiso 1 1 calc R U . . .
C82 C 0.87602(11) 0.21811(11) 0.83208(7) 0.0426(5) Uani 1 1 d . . . . .
H82A H 0.923739 0.198453 0.830393 0.051 Uiso 1 1 calc R U . . .
H82B H 0.853769 0.180304 0.849673 0.051 Uiso 1 1 calc R U . . .
C83 C 0.83253(9) 0.22363(11) 0.78650(6) 0.0357(4) Uani 1 1 d . . . . .
H83A H 0.783627 0.238586 0.788464 0.043 Uiso 1 1 calc R U . . .
H83B H 0.831217 0.171413 0.772164 0.043 Uiso 1 1 calc R U . . .
C84 C 0.86324(9) 0.28436(10) 0.75906(6) 0.0300(4) Uani 1 1 d . . . . .
H84A H 0.832155 0.288715 0.730224 0.036 Uiso 1 1 calc R U . . .
H84B H 0.909847 0.265801 0.754214 0.036 Uiso 1 1 calc R U . . .
C85 C 1.08017(8) 0.43444(9) 0.71219(5) 0.0232(3) Uani 1 1 d . . . . .
H85 H 1.106959 0.419434 0.741549 0.028 Uiso 1 1 calc R U . . .
C86 C 1.08071(8) 0.36248(10) 0.68231(6) 0.0294(4) Uani 1 1 d . . . . .
H86A H 1.056157 0.318059 0.693771 0.035 Uiso 1 1 calc R U . . .
H86B H 1.054800 0.375394 0.652790 0.035 Uiso 1 1 calc R U . . .
C87 C 1.15575(9) 0.33735(10) 0.67923(7) 0.0349(4) Uani 1 1 d . . . . .
H87A H 1.179849 0.318174 0.708069 0.042 Uiso 1 1 calc R U . . .
H87B H 1.154033 0.293380 0.658168 0.042 Uiso 1 1 calc R U . . .
C88 C 1.19737(9) 0.40549(11) 0.66471(6) 0.0354(4) Uani 1 1 d . . . . .
H88A H 1.246837 0.388885 0.665907 0.042 Uiso 1 1 calc R U . . .
H88B H 1.177507 0.419153 0.634094 0.042 Uiso 1 1 calc R U . . .
C89 C 1.19560(8) 0.47778(10) 0.69325(7) 0.0351(4) Uani 1 1 d . . . . .
H89A H 1.219782 0.522027 0.681355 0.042 Uiso 1 1 calc R U . . .
H89B H 1.221253 0.466360 0.723039 0.042 Uiso 1 1 calc R U . . .
C90 C 1.11999(8) 0.50196(10) 0.69548(6) 0.0311(4) Uani 1 1 d . . . . .
H90A H 1.120624 0.547963 0.715111 0.037 Uiso 1 1 calc R U . . .
H90B H 1.095481 0.517750 0.666080 0.037 Uiso 1 1 calc R U . . .
C91 C 0.86719(8) 0.61602(9) 0.68665(5) 0.0226(3) Uani 1 1 d . . . . .
H91 H 0.817271 0.615280 0.691306 0.027 Uiso 1 1 calc R U . . .
C92 C 0.86603(9) 0.62246(10) 0.63744(5) 0.0294(4) Uani 1 1 d . . . . .
H92A H 0.914914 0.623050 0.631842 0.035 Uiso 1 1 calc R U . . .
H92B H 0.841901 0.575813 0.622571 0.035 Uiso 1 1 calc R U . . .
C93 C 0.82807(10) 0.69731(11) 0.61882(6) 0.0357(4) Uani 1 1 d . . . . .
H93A H 0.830126 0.701216 0.587373 0.043 Uiso 1 1 calc R U . . .
H93B H 0.777932 0.694110 0.621766 0.043 Uiso 1 1 calc R U . . .
C94 C 0.86077(11) 0.77090(11) 0.64210(7) 0.0410(4) Uani 1 1 d . . . . .
H94A H 0.908734 0.778355 0.635655 0.049 Uiso 1 1 calc R U . . .
H94B H 0.832278 0.817556 0.631009 0.049 Uiso 1 1 calc R U . . .
C95 C 0.86474(10) 0.76470(10) 0.69098(6) 0.0360(4) Uani 1 1 d . . . . .
H95A H 0.816483 0.764974 0.697635 0.043 Uiso 1 1 calc R U . . .
H95B H 0.889965 0.811207 0.705280 0.043 Uiso 1 1 calc R U . . .
C96 C 0.90257(8) 0.68975(10) 0.70946(6) 0.0283(3) Uani 1 1 d . . . . .
H96A H 0.902004 0.686509 0.741124 0.034 Uiso 1 1 calc R U . . .
H96B H 0.952291 0.691848 0.705512 0.034 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
Ge1 O1 1.8300(10) . ?
Ge1 O3 2.0056(10) . ?
Ge1 O4 2.0070(10) . ?
Ge2 O2 1.8324(10) . ?
Ge2 O4 2.0042(10) . ?
Ge2 O3 2.0087(10) . ?
O1 C1 1.3981(18) . ?
O2 C25 1.3965(17) . ?
O3 C49 1.3986(17) . ?
O4 C73 1.4015(16) . ?
C1 C6 1.408(2) . ?
C1 C2 1.412(2) . ?
C2 C3 1.391(2) . ?
C2 C7 1.516(2) . ?
C3 C4 1.391(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 C13 1.513(2) . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 C19 1.518(2) . ?
C7 C8 1.532(2) . ?
C7 C12 1.538(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.522(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.523(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.522(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.530(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(3) . ?
C13 C18 1.529(2) . ?
C13 H13 1.0000 . ?
C14 C15 1.530(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.514(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.532(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.536(2) . ?
C19 C24 1.537(2) . ?
C19 H19 1.0000 . ?
C20 C21 1.523(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.519(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.408(2) . ?
C25 C26 1.411(2) . ?
C26 C27 1.391(2) . ?
C26 C31 1.514(2) . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(2) . ?
C28 C37 1.515(2) . ?
C29 C30 1.399(2) . ?
C29 H29 0.9500 . ?
C30 C43 1.518(2) . ?
C31 C36 1.533(2) . ?
C31 C32 1.538(2) . ?
C31 H31 1.0000 . ?
C32 C33 1.522(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.498(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.527(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.542(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.528(2) . ?
C37 C42 1.534(2) . ?
C37 H37 1.0000 . ?
C38 C39 1.529(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.517(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.516(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.530(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.535(2) . ?
C43 C44 1.537(2) . ?
C43 H43 1.0000 . ?
C44 C45 1.531(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.513(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.513(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.526(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.400(2) . ?
C49 C50 1.407(2) . ?
C50 C51 1.392(2) . ?
C50 C55 1.520(2) . ?
C51 C52 1.379(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(3) . ?
C52 C61 1.527(2) . ?
C53 C54 1.402(2) . ?
C53 H53 0.9500 . ?
C54 C67 1.511(2) . ?
C55 C56 1.533(2) . ?
C55 C60 1.536(2) . ?
C55 H55 1.0000 . ?
C56 C57 1.535(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.525(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.516(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.517(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.478(3) . ?
C61 C62 1.528(2) . ?
C61 H61 1.0000 . ?
C62 C63 1.520(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.469(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.527(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.532(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.533(2) . ?
C67 C68 1.539(2) . ?
C67 H67 1.0000 . ?
C68 C69 1.515(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.522(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.522(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.527(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.401(2) . ?
C73 C74 1.401(2) . ?
C74 C75 1.397(2) . ?
C74 C79 1.521(2) . ?
C75 C76 1.389(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.388(2) . ?
C76 C85 1.521(2) . ?
C77 C78 1.402(2) . ?
C77 H77 0.9500 . ?
C78 C91 1.518(2) . ?
C79 C84 1.533(2) . ?
C79 C80 1.534(2) . ?
C79 H79 1.0000 . ?
C80 C81 1.524(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.523(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.518(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.525(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C90 1.522(2) . ?
C85 C86 1.536(2) . ?
C85 H85 1.0000 . ?
C86 C87 1.529(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.522(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.518(2) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.530(2) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.533(2) . ?
C91 C96 1.537(2) . ?
C91 H91 1.0000 . ?
C92 C93 1.527(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.523(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.515(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.527(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 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 Ge1 O3 97.20(4) . . ?
O1 Ge1 O4 99.01(4) . . ?
O3 Ge1 O4 71.37(4) . . ?
O2 Ge2 O4 97.13(4) . . ?
O2 Ge2 O3 99.43(4) . . ?
O4 Ge2 O3 71.37(4) . . ?
C1 O1 Ge1 117.16(9) . . ?
C25 O2 Ge2 116.93(9) . . ?
C49 O3 Ge1 124.42(9) . . ?
C49 O3 Ge2 127.00(9) . . ?
Ge1 O3 Ge2 108.57(4) . . ?
C73 O4 Ge2 124.44(9) . . ?
C73 O4 Ge1 126.87(9) . . ?
Ge2 O4 Ge1 108.69(4) . . ?
O1 C1 C6 120.44(13) . . ?
O1 C1 C2 119.93(13) . . ?
C6 C1 C2 119.63(14) . . ?
C3 C2 C1 118.81(14) . . ?
C3 C2 C7 117.62(14) . . ?
C1 C2 C7 123.35(14) . . ?
C4 C3 C2 122.96(15) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C5 C4 C3 116.79(15) . . ?
C5 C4 C13 121.23(14) . . ?
C3 C4 C13 121.95(15) . . ?
C4 C5 C6 123.25(15) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 118.55(14) . . ?
C5 C6 C19 117.39(14) . . ?
C1 C6 C19 124.05(14) . . ?
C2 C7 C8 108.48(13) . . ?
C2 C7 C12 112.45(12) . . ?
C8 C7 C12 110.54(14) . . ?
C2 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C12 C7 H7 108.4 . . ?
C9 C8 C7 113.07(14) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 110.36(15) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 109.92(15) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 110.94(15) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C7 112.51(13) . . ?
C11 C12 H12A 109.1 . . ?
C7 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C7 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C4 C13 C14 111.84(14) . . ?
C4 C13 C18 112.86(15) . . ?
C14 C13 C18 110.10(15) . . ?
C4 C13 H13 107.2 . . ?
C14 C13 H13 107.2 . . ?
C18 C13 H13 107.2 . . ?
C13 C14 C15 111.48(16) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 110.71(17) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 111.35(16) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.14(15) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C13 C18 C17 111.52(15) . . ?
C13 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C6 C19 C20 110.87(13) . . ?
C6 C19 C24 110.04(13) . . ?
C20 C19 C24 109.44(13) . . ?
C6 C19 H19 108.8 . . ?
C20 C19 H19 108.8 . . ?
C24 C19 H19 108.8 . . ?
C21 C20 C19 112.38(14) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 111.23(15) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 110.73(14) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.32(15) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 112.53(14) . . ?
C23 C24 H24A 109.1 . . ?
C19 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C19 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
O2 C25 C30 120.25(13) . . ?
O2 C25 C26 120.00(13) . . ?
C30 C25 C26 119.75(14) . . ?
C27 C26 C25 118.79(14) . . ?
C27 C26 C31 117.48(14) . . ?
C25 C26 C31 123.53(14) . . ?
C28 C27 C26 122.91(14) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C29 C28 C27 116.98(14) . . ?
C29 C28 C37 121.31(14) . . ?
C27 C28 C37 121.58(14) . . ?
C28 C29 C30 123.18(15) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C25 118.38(14) . . ?
C29 C30 C43 117.07(14) . . ?
C25 C30 C43 124.51(14) . . ?
C26 C31 C36 112.17(14) . . ?
C26 C31 C32 108.58(14) . . ?
C36 C31 C32 110.60(15) . . ?
C26 C31 H31 108.5 . . ?
C36 C31 H31 108.5 . . ?
C32 C31 H31 108.5 . . ?
C33 C32 C31 112.59(17) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 110.74(18) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 110.27(17) . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.17(18) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 111.84(16) . . ?
C31 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C31 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C28 C37 C38 111.32(14) . . ?
C28 C37 C42 113.67(15) . . ?
C38 C37 C42 109.57(14) . . ?
C28 C37 H37 107.3 . . ?
C38 C37 H37 107.3 . . ?
C42 C37 H37 107.3 . . ?
C37 C38 C39 112.02(15) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 111.27(15) . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C39 111.30(15) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 111.69(15) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C37 110.89(15) . . ?
C41 C42 H42A 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
C30 C43 C48 110.08(13) . . ?
C30 C43 C44 111.29(13) . . ?
C48 C43 C44 109.23(14) . . ?
C30 C43 H43 108.7 . . ?
C48 C43 H43 108.7 . . ?
C44 C43 H43 108.7 . . ?
C45 C44 C43 111.93(14) . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C44 111.41(15) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 110.88(15) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 111.48(16) . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C43 112.68(14) . . ?
C47 C48 H48A 109.1 . . ?
C43 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C43 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
O3 C49 C54 118.68(14) . . ?
O3 C49 C50 119.12(13) . . ?
C54 C49 C50 122.19(14) . . ?
C51 C50 C49 117.12(15) . . ?
C51 C50 C55 119.29(15) . . ?
C49 C50 C55 123.57(13) . . ?
C52 C51 C50 123.03(16) . . ?
C52 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C51 C52 C53 118.16(15) . . ?
C51 C52 C61 117.77(17) . . ?
C53 C52 C61 124.05(17) . . ?
C52 C53 C54 122.06(16) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C53 117.39(15) . . ?
C49 C54 C67 122.34(14) . . ?
C53 C54 C67 120.24(15) . . ?
C50 C55 C56 113.18(14) . . ?
C50 C55 C60 110.77(13) . . ?
C56 C55 C60 109.95(14) . . ?
C50 C55 H55 107.6 . . ?
C56 C55 H55 107.6 . . ?
C60 C55 H55 107.6 . . ?
C55 C56 C57 111.71(15) . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
C58 C57 C56 111.29(18) . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 110.20(15) . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 111.54(15) . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C55 112.95(14) . . ?
C59 C60 H60A 109.0 . . ?
C55 C60 H60A 109.0 . . ?
C59 C60 H60B 109.0 . . ?
C55 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C66 C61 C52 115.11(16) . . ?
C66 C61 C62 112.04(16) . . ?
C52 C61 C62 111.98(14) . . ?
C66 C61 H61 105.6 . . ?
C52 C61 H61 105.6 . . ?
C62 C61 H61 105.6 . . ?
C63 C62 C61 112.19(15) . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 114.16(17) . . ?
C64 C63 H63A 108.7 . . ?
C62 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C62 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C63 C64 C65 113.27(18) . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
C65 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 C66 111.40(17) . . ?
C64 C65 H65A 109.3 . . ?
C66 C65 H65A 109.3 . . ?
C64 C65 H65B 109.3 . . ?
C66 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
C61 C66 C65 112.55(18) . . ?
C61 C66 H66A 109.1 . . ?
C65 C66 H66A 109.1 . . ?
C61 C66 H66B 109.1 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C54 C67 C72 112.16(13) . . ?
C54 C67 C68 112.97(14) . . ?
C72 C67 C68 109.35(14) . . ?
C54 C67 H67 107.4 . . ?
C72 C67 H67 107.4 . . ?
C68 C67 H67 107.4 . . ?
C69 C68 C67 110.66(16) . . ?
C69 C68 H68A 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C68 C69 C70 112.02(17) . . ?
C68 C69 H69A 109.2 . . ?
C70 C69 H69A 109.2 . . ?
C68 C69 H69B 109.2 . . ?
C70 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C71 C70 C69 111.43(16) . . ?
C71 C70 H70A 109.3 . . ?
C69 C70 H70A 109.3 . . ?
C71 C70 H70B 109.3 . . ?
C69 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
C70 C71 C72 111.59(16) . . ?
C70 C71 H71A 109.3 . . ?
C72 C71 H71A 109.3 . . ?
C70 C71 H71B 109.3 . . ?
C72 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 C67 111.45(14) . . ?
C71 C72 H72A 109.3 . . ?
C67 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
C67 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C78 C73 C74 122.33(13) . . ?
C78 C73 O4 118.61(13) . . ?
C74 C73 O4 119.05(13) . . ?
C75 C74 C73 117.01(14) . . ?
C75 C74 C79 119.09(13) . . ?
C73 C74 C79 123.89(13) . . ?
C76 C75 C74 123.04(14) . . ?
C76 C75 H75 118.5 . . ?
C74 C75 H75 118.5 . . ?
C77 C76 C75 117.73(14) . . ?
C77 C76 C85 123.34(14) . . ?
C75 C76 C85 118.93(14) . . ?
C76 C77 C78 122.36(14) . . ?
C76 C77 H77 118.8 . . ?
C78 C77 H77 118.8 . . ?
C73 C78 C77 117.48(14) . . ?
C73 C78 C91 122.62(13) . . ?
C77 C78 C91 119.83(13) . . ?
C74 C79 C84 110.51(12) . . ?
C74 C79 C80 112.72(13) . . ?
C84 C79 C80 110.20(14) . . ?
C74 C79 H79 107.7 . . ?
C84 C79 H79 107.7 . . ?
C80 C79 H79 107.7 . . ?
C81 C80 C79 112.08(15) . . ?
C81 C80 H80A 109.2 . . ?
C79 C80 H80A 109.2 . . ?
C81 C80 H80B 109.2 . . ?
C79 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C82 C81 C80 111.52(15) . . ?
C82 C81 H81A 109.3 . . ?
C80 C81 H81A 109.3 . . ?
C82 C81 H81B 109.3 . . ?
C80 C81 H81B 109.3 . . ?
H81A C81 H81B 108.0 . . ?
C83 C82 C81 110.23(15) . . ?
C83 C82 H82A 109.6 . . ?
C81 C82 H82A 109.6 . . ?
C83 C82 H82B 109.6 . . ?
C81 C82 H82B 109.6 . . ?
H82A C82 H82B 108.1 . . ?
C82 C83 C84 111.14(15) . . ?
C82 C83 H83A 109.4 . . ?
C84 C83 H83A 109.4 . . ?
C82 C83 H83B 109.4 . . ?
C84 C83 H83B 109.4 . . ?
H83A C83 H83B 108.0 . . ?
C83 C84 C79 112.84(14) . . ?
C83 C84 H84A 109.0 . . ?
C79 C84 H84A 109.0 . . ?
C83 C84 H84B 109.0 . . ?
C79 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C76 C85 C90 114.19(13) . . ?
C76 C85 C86 111.63(12) . . ?
C90 C85 C86 109.38(13) . . ?
C76 C85 H85 107.1 . . ?
C90 C85 H85 107.1 . . ?
C86 C85 H85 107.1 . . ?
C87 C86 C85 111.62(13) . . ?
C87 C86 H86A 109.3 . . ?
C85 C86 H86A 109.3 . . ?
C87 C86 H86B 109.3 . . ?
C85 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
C88 C87 C86 111.31(14) . . ?
C88 C87 H87A 109.4 . . ?
C86 C87 H87A 109.4 . . ?
C88 C87 H87B 109.4 . . ?
C86 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C89 C88 C87 111.76(14) . . ?
C89 C88 H88A 109.3 . . ?
C87 C88 H88A 109.3 . . ?
C89 C88 H88B 109.3 . . ?
C87 C88 H88B 109.3 . . ?
H88A C88 H88B 107.9 . . ?
C88 C89 C90 111.38(14) . . ?
C88 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C85 C90 C89 111.00(14) . . ?
C85 C90 H90A 109.4 . . ?
C89 C90 H90A 109.4 . . ?
C85 C90 H90B 109.4 . . ?
C89 C90 H90B 109.4 . . ?
H90A C90 H90B 108.0 . . ?
C78 C91 C92 112.99(13) . . ?
C78 C91 C96 111.34(13) . . ?
C92 C91 C96 109.30(13) . . ?
C78 C91 H91 107.7 . . ?
C92 C91 H91 107.7 . . ?
C96 C91 H91 107.7 . . ?
C93 C92 C91 111.05(14) . . ?
C93 C92 H92A 109.4 . . ?
C91 C92 H92A 109.4 . . ?
C93 C92 H92B 109.4 . . ?
C91 C92 H92B 109.4 . . ?
H92A C92 H92B 108.0 . . ?
C94 C93 C92 111.73(15) . . ?
C94 C93 H93A 109.3 . . ?
C92 C93 H93A 109.3 . . ?
C94 C93 H93B 109.3 . . ?
C92 C93 H93B 109.3 . . ?
H93A C93 H93B 107.9 . . ?
C95 C94 C93 111.36(15) . . ?
C95 C94 H94A 109.4 . . ?
C93 C94 H94A 109.4 . . ?
C95 C94 H94B 109.4 . . ?
C93 C94 H94B 109.4 . . ?
H94A C94 H94B 108.0 . . ?
C94 C95 C96 111.83(15) . . ?
C94 C95 H95A 109.2 . . ?
C96 C95 H95A 109.2 . . ?
C94 C95 H95B 109.2 . . ?
C96 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 C91 111.08(13) . . ?
C95 C96 H96A 109.4 . . ?
C91 C96 H96A 109.4 . . ?
C95 C96 H96B 109.4 . . ?
C91 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ge1 O1 C1 -145.07(10) . . . . ?
O4 Ge1 O1 C1 142.74(10) . . . . ?
O4 Ge2 O2 C25 145.25(10) . . . . ?
O3 Ge2 O2 C25 -142.55(10) . . . . ?
Ge1 O1 C1 C6 89.70(15) . . . . ?
Ge1 O1 C1 C2 -90.98(14) . . . . ?
O1 C1 C2 C3 -179.67(14) . . . . ?
C6 C1 C2 C3 -0.3(2) . . . . ?
O1 C1 C2 C7 5.9(2) . . . . ?
C6 C1 C2 C7 -174.74(14) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C7 C2 C3 C4 174.59(15) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C3 C4 C13 -177.24(16) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C13 C4 C5 C6 177.13(16) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
C4 C5 C6 C19 -178.61(15) . . . . ?
O1 C1 C6 C5 179.55(14) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
O1 C1 C6 C19 -1.5(2) . . . . ?
C2 C1 C6 C19 179.14(14) . . . . ?
C3 C2 C7 C8 -68.07(18) . . . . ?
C1 C2 C7 C8 106.39(17) . . . . ?
C3 C2 C7 C12 54.5(2) . . . . ?
C1 C2 C7 C12 -131.03(16) . . . . ?
C2 C7 C8 C9 175.47(14) . . . . ?
C12 C7 C8 C9 51.74(18) . . . . ?
C7 C8 C9 C10 -56.3(2) . . . . ?
C8 C9 C10 C11 58.8(2) . . . . ?
C9 C10 C11 C12 -58.63(19) . . . . ?
C10 C11 C12 C7 55.28(19) . . . . ?
C2 C7 C12 C11 -172.30(14) . . . . ?
C8 C7 C12 C11 -50.90(19) . . . . ?
C5 C4 C13 C14 -115.29(18) . . . . ?
C3 C4 C13 C14 62.5(2) . . . . ?
C5 C4 C13 C18 119.91(18) . . . . ?
C3 C4 C13 C18 -62.3(2) . . . . ?
C4 C13 C14 C15 177.61(15) . . . . ?
C18 C13 C14 C15 -56.1(2) . . . . ?
C13 C14 C15 C16 56.5(2) . . . . ?
C14 C15 C16 C17 -56.0(2) . . . . ?
C15 C16 C17 C18 55.7(2) . . . . ?
C4 C13 C18 C17 -178.77(15) . . . . ?
C14 C13 C18 C17 55.5(2) . . . . ?
C16 C17 C18 C13 -55.7(2) . . . . ?
C5 C6 C19 C20 -60.82(19) . . . . ?
C1 C6 C19 C20 120.26(16) . . . . ?
C5 C6 C19 C24 60.39(18) . . . . ?
C1 C6 C19 C24 -118.53(17) . . . . ?
C6 C19 C20 C21 175.68(13) . . . . ?
C24 C19 C20 C21 54.12(18) . . . . ?
C19 C20 C21 C22 -56.34(19) . . . . ?
C20 C21 C22 C23 56.2(2) . . . . ?
C21 C22 C23 C24 -55.8(2) . . . . ?
C22 C23 C24 C19 55.54(19) . . . . ?
C6 C19 C24 C23 -175.77(14) . . . . ?
C20 C19 C24 C23 -53.71(18) . . . . ?
Ge2 O2 C25 C30 -89.89(15) . . . . ?
Ge2 O2 C25 C26 90.95(15) . . . . ?
O2 C25 C26 C27 179.63(14) . . . . ?
C30 C25 C26 C27 0.5(2) . . . . ?
O2 C25 C26 C31 -5.7(2) . . . . ?
C30 C25 C26 C31 175.11(15) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C31 C26 C27 C28 -174.52(16) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C26 C27 C28 C37 175.16(16) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C37 C28 C29 C30 -175.70(16) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C28 C29 C30 C43 178.60(15) . . . . ?
O2 C25 C30 C29 179.89(14) . . . . ?
C26 C25 C30 C29 -0.9(2) . . . . ?
O2 C25 C30 C43 2.0(2) . . . . ?
C26 C25 C30 C43 -178.81(15) . . . . ?
C27 C26 C31 C36 -57.0(2) . . . . ?
C25 C26 C31 C36 128.31(17) . . . . ?
C27 C26 C31 C32 65.55(19) . . . . ?
C25 C26 C31 C32 -109.16(18) . . . . ?
C26 C31 C32 C33 -176.15(15) . . . . ?
C36 C31 C32 C33 -52.7(2) . . . . ?
C31 C32 C33 C34 57.0(2) . . . . ?
C32 C33 C34 C35 -58.8(2) . . . . ?
C33 C34 C35 C36 58.0(2) . . . . ?
C26 C31 C36 C35 172.60(16) . . . . ?
C32 C31 C36 C35 51.2(2) . . . . ?
C34 C35 C36 C31 -54.6(2) . . . . ?
C29 C28 C37 C38 113.83(18) . . . . ?
C27 C28 C37 C38 -62.0(2) . . . . ?
C29 C28 C37 C42 -121.85(18) . . . . ?
C27 C28 C37 C42 62.3(2) . . . . ?
C28 C37 C38 C39 -177.18(14) . . . . ?
C42 C37 C38 C39 56.22(19) . . . . ?
C37 C38 C39 C40 -55.6(2) . . . . ?
C38 C39 C40 C41 54.2(2) . . . . ?
C39 C40 C41 C42 -55.2(2) . . . . ?
C40 C41 C42 C37 56.6(2) . . . . ?
C28 C37 C42 C41 178.43(14) . . . . ?
C38 C37 C42 C41 -56.32(19) . . . . ?
C29 C30 C43 C48 -60.19(19) . . . . ?
C25 C30 C43 C48 117.70(17) . . . . ?
C29 C30 C43 C44 61.06(19) . . . . ?
C25 C30 C43 C44 -121.05(17) . . . . ?
C30 C43 C44 C45 -176.04(14) . . . . ?
C48 C43 C44 C45 -54.30(18) . . . . ?
C43 C44 C45 C46 56.5(2) . . . . ?
C44 C45 C46 C47 -56.2(2) . . . . ?
C45 C46 C47 C48 55.4(2) . . . . ?
C46 C47 C48 C43 -55.4(2) . . . . ?
C30 C43 C48 C47 176.45(14) . . . . ?
C44 C43 C48 C47 53.98(19) . . . . ?
Ge1 O3 C49 C54 67.12(16) . . . . ?
Ge2 O3 C49 C54 -111.80(14) . . . . ?
Ge1 O3 C49 C50 -112.35(13) . . . . ?
Ge2 O3 C49 C50 68.73(16) . . . . ?
O3 C49 C50 C51 177.44(13) . . . . ?
C54 C49 C50 C51 -2.0(2) . . . . ?
O3 C49 C50 C55 -4.2(2) . . . . ?
C54 C49 C50 C55 176.39(14) . . . . ?
C49 C50 C51 C52 0.4(2) . . . . ?
C55 C50 C51 C52 -178.03(15) . . . . ?
C50 C51 C52 C53 1.4(3) . . . . ?
C50 C51 C52 C61 -176.86(16) . . . . ?
C51 C52 C53 C54 -1.9(3) . . . . ?
C61 C52 C53 C54 176.32(16) . . . . ?
O3 C49 C54 C53 -177.85(13) . . . . ?
C50 C49 C54 C53 1.6(2) . . . . ?
O3 C49 C54 C67 0.2(2) . . . . ?
C50 C49 C54 C67 179.62(14) . . . . ?
C52 C53 C54 C49 0.4(2) . . . . ?
C52 C53 C54 C67 -177.67(15) . . . . ?
C51 C50 C55 C56 -64.2(2) . . . . ?
C49 C50 C55 C56 117.45(17) . . . . ?
C51 C50 C55 C60 59.83(19) . . . . ?
C49 C50 C55 C60 -118.53(16) . . . . ?
C50 C55 C56 C57 177.83(16) . . . . ?
C60 C55 C56 C57 53.4(2) . . . . ?
C55 C56 C57 C58 -56.5(2) . . . . ?
C56 C57 C58 C59 57.0(2) . . . . ?
C57 C58 C59 C60 -56.2(2) . . . . ?
C58 C59 C60 C55 55.4(2) . . . . ?
C50 C55 C60 C59 -179.02(14) . . . . ?
C56 C55 C60 C59 -53.2(2) . . . . ?
C51 C52 C61 C66 156.77(19) . . . . ?
C53 C52 C61 C66 -21.4(3) . . . . ?
C51 C52 C61 C62 -73.7(2) . . . . ?
C53 C52 C61 C62 108.1(2) . . . . ?
C66 C61 C62 C63 -51.4(3) . . . . ?
C52 C61 C62 C63 177.53(18) . . . . ?
C61 C62 C63 C64 49.4(3) . . . . ?
C62 C63 C64 C65 -49.4(3) . . . . ?
C63 C64 C65 C66 50.4(3) . . . . ?
C52 C61 C66 C65 -176.49(18) . . . . ?
C62 C61 C66 C65 54.0(3) . . . . ?
C64 C65 C66 C61 -53.2(3) . . . . ?
C49 C54 C67 C72 -110.06(17) . . . . ?
C53 C54 C67 C72 67.91(19) . . . . ?
C49 C54 C67 C68 125.80(16) . . . . ?
C53 C54 C67 C68 -56.2(2) . . . . ?
C54 C67 C68 C69 -176.60(14) . . . . ?
C72 C67 C68 C69 57.73(19) . . . . ?
C67 C68 C69 C70 -56.9(2) . . . . ?
C68 C69 C70 C71 54.3(2) . . . . ?
C69 C70 C71 C72 -53.1(2) . . . . ?
C70 C71 C72 C67 55.4(2) . . . . ?
C54 C67 C72 C71 176.64(14) . . . . ?
C68 C67 C72 C71 -57.22(19) . . . . ?
Ge2 O4 C73 C78 -68.21(16) . . . . ?
Ge1 O4 C73 C78 110.75(13) . . . . ?
Ge2 O4 C73 C74 110.97(13) . . . . ?
Ge1 O4 C73 C74 -70.07(16) . . . . ?
C78 C73 C74 C75 2.1(2) . . . . ?
O4 C73 C74 C75 -177.06(13) . . . . ?
C78 C73 C74 C79 -176.90(14) . . . . ?
O4 C73 C74 C79 4.0(2) . . . . ?
C73 C74 C75 C76 -0.3(2) . . . . ?
C79 C74 C75 C76 178.71(14) . . . . ?
C74 C75 C76 C77 -1.6(2) . . . . ?
C74 C75 C76 C85 177.88(14) . . . . ?
C75 C76 C77 C78 2.0(2) . . . . ?
C85 C76 C77 C78 -177.52(14) . . . . ?
C74 C73 C78 C77 -1.8(2) . . . . ?
O4 C73 C78 C77 177.38(13) . . . . ?
C74 C73 C78 C91 -178.81(14) . . . . ?
O4 C73 C78 C91 0.3(2) . . . . ?
C76 C77 C78 C73 -0.3(2) . . . . ?
C76 C77 C78 C91 176.79(14) . . . . ?
C75 C74 C79 C84 -60.87(18) . . . . ?
C73 C74 C79 C84 118.10(16) . . . . ?
C75 C74 C79 C80 62.94(19) . . . . ?
C73 C74 C79 C80 -118.09(16) . . . . ?
C74 C79 C80 C81 -176.69(14) . . . . ?
C84 C79 C80 C81 -52.71(19) . . . . ?
C79 C80 C81 C82 56.0(2) . . . . ?
C80 C81 C82 C83 -57.2(2) . . . . ?
C81 C82 C83 C84 56.5(2) . . . . ?
C82 C83 C84 C79 -55.4(2) . . . . ?
C74 C79 C84 C83 177.95(14) . . . . ?
C80 C79 C84 C83 52.71(19) . . . . ?
C77 C76 C85 C90 17.2(2) . . . . ?
C75 C76 C85 C90 -162.32(14) . . . . ?
C77 C76 C85 C86 -107.55(17) . . . . ?
C75 C76 C85 C86 72.96(18) . . . . ?
C76 C85 C86 C87 -175.52(14) . . . . ?
C90 C85 C86 C87 57.12(19) . . . . ?
C85 C86 C87 C88 -55.1(2) . . . . ?
C86 C87 C88 C89 53.3(2) . . . . ?
C87 C88 C89 C90 -54.4(2) . . . . ?
C76 C85 C90 C89 176.30(14) . . . . ?
C86 C85 C90 C89 -57.80(19) . . . . ?
C88 C89 C90 C85 57.1(2) . . . . ?
C73 C78 C91 C92 -130.86(15) . . . . ?
C77 C78 C91 C92 52.18(19) . . . . ?
C73 C78 C91 C96 105.69(16) . . . . ?
C77 C78 C91 C96 -71.27(18) . . . . ?
C78 C91 C92 C93 178.13(14) . . . . ?
C96 C91 C92 C93 -57.31(18) . . . . ?
C91 C92 C93 C94 56.2(2) . . . . ?
C92 C93 C94 C95 -54.0(2) . . . . ?
C93 C94 C95 C96 54.0(2) . . . . ?
C94 C95 C96 C91 -56.28(19) . . . . ?
C78 C91 C96 C95 -177.19(13) . . . . ?
C92 C91 C96 C95 57.28(17) . . . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_CM62BFMI_SQ
_database_code_depnum_ccdc_archive 'CCDC 2251544'
loop_
_audit_author_name
_audit_author_address
'James C. Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H138 O4 Pb2 [+ solvent]'
_chemical_formula_sum            'C96 H140 O4 Pb2'
_chemical_formula_weight         1772.45

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.4668(8)
_cell_length_b                   16.8063(6)
_cell_length_c                   19.1231(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.133(2)
_cell_angle_gamma                90
_cell_volume                     5281.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.28

_exptl_crystal_description       'Rectangular Block'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.223
_shelx_estimated_absorpt_T_min   0.321
_shelx_estimated_absorpt_T_max   0.580
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3730
_exptl_absorpt_correction_T_max  0.4928
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33242
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         25.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9776
_reflns_number_gt                6542
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Apex3 (2019.1) (Bruker, 2019)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;

The structure is found to possess a disorder in one of the cyclohexyl 
groups that was optimized and refined.
Two disordered Toluene molecules were located and refined but refinement
proved tedious due to the ovelapping molecules' thermal parameters, etc...
so Platon Squeeze was implemented to remove the solvent issues.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+11.7765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9776
_refine_ls_number_parameters     544
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1254
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.047
_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
Pb1 Pb 0.56325(2) 0.41224(2) 0.49912(2) 0.06119(12) Uani 1 1 d . . . . .
O1 O 0.5529(2) 0.5147(2) 0.5725(2) 0.0570(12) Uani 1 1 d . . . . .
O2 O 0.6436(3) 0.4746(3) 0.4676(3) 0.0722(14) Uani 1 1 d . . . . .
C1 C 0.7046(6) 0.4350(6) 0.4514(8) 0.066(4) Uani 0.57 1 d G U P A 1
C2 C 0.6867(5) 0.4037(7) 0.3780(6) 0.073(4) Uani 0.57 1 d G U P A 1
C3 C 0.7464(6) 0.3638(6) 0.3667(4) 0.072(4) Uani 0.57 1 d G U P A 1
H3 H 0.734162 0.342446 0.316499 0.086 Uiso 0.57 1 calc R U P A 1
C4 C 0.8241(5) 0.3552(4) 0.4287(5) 0.070(3) Uani 0.57 1 d DG U P A 1
C5 C 0.8420(5) 0.3865(5) 0.5021(5) 0.070(4) Uani 0.57 1 d G U P A 1
H5 H 0.895045 0.380658 0.544436 0.084 Uiso 0.57 1 calc R U P A 1
C6 C 0.7823(7) 0.4264(5) 0.5134(6) 0.052(3) Uani 0.57 1 d G U P A 1
C1B C 0.6956(9) 0.4190(8) 0.4675(11) 0.064(4) Uani 0.43 1 d G U P A 2
C2B C 0.6764(7) 0.3830(10) 0.3957(9) 0.073(5) Uani 0.43 1 d G U P A 2
C3B C 0.7312(9) 0.3309(8) 0.3888(6) 0.071(4) Uani 0.43 1 d G U P A 2
H3B H 0.718070 0.306231 0.339750 0.085 Uiso 0.43 1 calc R U P A 2
C4B C 0.8052(7) 0.3147(6) 0.4536(7) 0.070(3) Uani 0.43 1 d G U P A 2
C5B C 0.8243(7) 0.3508(7) 0.5254(6) 0.070(4) Uani 0.43 1 d G U P A 2
H5B H 0.874900 0.339749 0.569711 0.084 Uiso 0.43 1 calc R U P A 2
C6B C 0.7695(10) 0.4029(7) 0.5323(8) 0.054(4) Uani 0.43 1 d G U P A 2
C7 C 0.5975(6) 0.3998(5) 0.3159(5) 0.091(3) Uani 1 1 d . . . . .
H7 H 0.565330 0.438469 0.330311 0.110 Uiso 1 1 calc R U . A 1
C8 C 0.5558(5) 0.3200(5) 0.2999(5) 0.090(3) Uani 1 1 d . . . . .
H8A H 0.548429 0.303941 0.346102 0.108 Uiso 1 1 calc R U . . .
H8B H 0.591011 0.279863 0.292633 0.108 Uiso 1 1 calc R U . . .
C9 C 0.4725(5) 0.3209(5) 0.2267(5) 0.092(3) Uani 1 1 d . . . . .
H9A H 0.449638 0.266433 0.216166 0.110 Uiso 1 1 calc R U . . .
H9B H 0.434659 0.355465 0.236589 0.110 Uiso 1 1 calc R U . . .
C10 C 0.4797(6) 0.3515(6) 0.1549(5) 0.099(3) Uani 1 1 d . . . . .
H10A H 0.512151 0.313404 0.141371 0.119 Uiso 1 1 calc R U . . .
H10B H 0.424733 0.354703 0.109691 0.119 Uiso 1 1 calc R U . . .
C11 C 0.5191(6) 0.4320(6) 0.1691(5) 0.101(3) Uani 1 1 d . . . . .
H11A H 0.483538 0.471627 0.176572 0.121 Uiso 1 1 calc R U . . .
H11B H 0.526022 0.448035 0.122749 0.121 Uiso 1 1 calc R U . . .
C12 C 0.6019(6) 0.4306(6) 0.2418(6) 0.107(3) Uani 1 1 d . . . . .
H12A H 0.624806 0.485030 0.251981 0.129 Uiso 1 1 calc R U . . .
H12B H 0.639278 0.396121 0.231204 0.129 Uiso 1 1 calc R U . . .
C13 C 0.8877(7) 0.3118(6) 0.4142(10) 0.097(4) Uani 0.57 1 d D U P A 1
H13 H 0.863568 0.304820 0.355959 0.117 Uiso 0.57 1 calc R U P A 1
C14 C 0.9042(8) 0.2298(7) 0.4479(10) 0.102(3) Uani 0.57 1 d D U P A 1
H14A H 0.852978 0.198849 0.424338 0.123 Uiso 0.57 1 calc R U P A 1
H14B H 0.922363 0.233183 0.505139 0.123 Uiso 0.57 1 calc R U P A 1
C15 C 0.9677(11) 0.1860(7) 0.4342(13) 0.138(9) Uani 0.57 1 d D . P A 1
H15A H 0.982234 0.136313 0.465495 0.166 Uiso 0.57 1 calc R U P A 1
H15B H 0.944387 0.170961 0.378049 0.166 Uiso 0.57 1 calc R U P A 1
C16 C 1.0434(8) 0.2337(11) 0.4557(12) 0.172(12) Uani 0.57 1 d D . P A 1
H16A H 1.073827 0.237595 0.513643 0.206 Uiso 0.57 1 calc R U P A 1
H16B H 1.078366 0.205497 0.437003 0.206 Uiso 0.57 1 calc R U P A 1
C17 C 1.0267(8) 0.3156(10) 0.4218(12) 0.129(8) Uani 0.57 1 d D . P A 1
H17A H 1.007046 0.312113 0.364305 0.155 Uiso 0.57 1 calc R U P A 1
H17B H 1.078076 0.346369 0.444224 0.155 Uiso 0.57 1 calc R U P A 1
C18 C 0.9648(9) 0.3592(7) 0.4376(10) 0.116(7) Uani 0.57 1 d D . P A 1
H18A H 0.951171 0.410088 0.408215 0.139 Uiso 0.57 1 calc R U P A 1
H18B H 0.988620 0.371969 0.494301 0.139 Uiso 0.57 1 calc R U P A 1
C13B C 0.8657(11) 0.2539(8) 0.4416(11) 0.100(4) Uani 0.43 1 d D U P A 2
H13B H 0.914729 0.249375 0.493926 0.119 Uiso 0.43 1 calc R U P A 2
C14B C 0.8323(10) 0.1708(8) 0.4197(12) 0.101(4) Uani 0.43 1 d D U P A 2
H14C H 0.820092 0.149441 0.461419 0.122 Uiso 0.43 1 calc R U P A 2
H14D H 0.780600 0.172935 0.370388 0.122 Uiso 0.43 1 calc R U P A 2
C15B C 0.8903(11) 0.1154(8) 0.4086(11) 0.111(9) Uani 0.43 1 d D . P A 2
H15C H 0.937106 0.104465 0.460360 0.134 Uiso 0.43 1 calc R U P A 2
H15D H 0.862424 0.064320 0.386978 0.134 Uiso 0.43 1 calc R U P A 2
C16B C 0.9211(12) 0.1492(10) 0.3544(12) 0.107(7) Uani 0.43 1 d D U P A 2
H16C H 0.964092 0.113879 0.354654 0.129 Uiso 0.43 1 calc R U P A 2
H16D H 0.875954 0.150150 0.300237 0.129 Uiso 0.43 1 calc R U P A 2
C17B C 0.9548(12) 0.2318(10) 0.3768(13) 0.118(8) Uani 0.43 1 d D U P A 2
H17C H 0.968062 0.253155 0.335770 0.141 Uiso 0.43 1 calc R U P A 2
H17D H 1.005799 0.229611 0.426753 0.141 Uiso 0.43 1 calc R U P A 2
C18B C 0.8952(13) 0.2871(8) 0.3864(12) 0.126(11) Uani 0.43 1 d D . P A 2
H18C H 0.921896 0.339034 0.406656 0.151 Uiso 0.43 1 calc R U P A 2
H18D H 0.848079 0.296317 0.334468 0.151 Uiso 0.43 1 calc R U P A 2
C19 C 0.8006(4) 0.4511(5) 0.6032(5) 0.078(2) Uani 1 1 d . . . . .
H19 H 0.755642 0.486997 0.599172 0.094 Uiso 1 1 calc R U . A 1
C20 C 0.8779(5) 0.5004(5) 0.6331(5) 0.079(2) Uani 1 1 d . . . . .
H20A H 0.921564 0.467864 0.631137 0.095 Uiso 1 1 calc R U . . .
H20B H 0.868234 0.546725 0.597954 0.095 Uiso 1 1 calc R U . . .
C21 C 0.9060(5) 0.5299(5) 0.7161(5) 0.085(2) Uani 1 1 d . . . . .
H21A H 0.959010 0.557211 0.733972 0.102 Uiso 1 1 calc R U . . .
H21B H 0.866351 0.569224 0.716585 0.102 Uiso 1 1 calc R U . . .
C22 C 0.9150(6) 0.4637(5) 0.7726(5) 0.095(3) Uani 1 1 d . . . . .
H22A H 0.930904 0.485969 0.825556 0.114 Uiso 1 1 calc R U . . .
H22B H 0.958112 0.426464 0.776217 0.114 Uiso 1 1 calc R U . . .
C23 C 0.8345(7) 0.4199(5) 0.7436(6) 0.105(3) Uani 1 1 d . . . . .
H23A H 0.791953 0.456943 0.741652 0.125 Uiso 1 1 calc R U . . .
H23B H 0.839839 0.376318 0.780534 0.125 Uiso 1 1 calc R U . . .
C24 C 0.8096(6) 0.3854(5) 0.6615(6) 0.101(3) Uani 1 1 d . . . . .
H24A H 0.851341 0.346909 0.664083 0.121 Uiso 1 1 calc R U . . .
H24B H 0.757375 0.356620 0.643340 0.121 Uiso 1 1 calc R U . . .
C25 C 0.6067(4) 0.5301(4) 0.6504(4) 0.0584(18) Uani 1 1 d . . . . .
C26 C 0.6115(4) 0.4759(4) 0.7086(4) 0.0607(19) Uani 1 1 d . . . . .
C27 C 0.6639(4) 0.4940(4) 0.7873(4) 0.069(2) Uani 1 1 d . . . . .
H27 H 0.667277 0.458147 0.827109 0.083 Uiso 1 1 calc R U . . .
C28 C 0.7111(4) 0.5628(4) 0.8091(4) 0.073(2) Uani 1 1 d . . . . .
C29 C 0.7060(4) 0.6134(4) 0.7486(4) 0.068(2) Uani 1 1 d . . . . .
H29 H 0.739162 0.659718 0.762272 0.082 Uiso 1 1 calc R U . . .
C30 C 0.6547(4) 0.5989(4) 0.6696(4) 0.064(2) Uani 1 1 d . . . . .
C31 C 0.5646(4) 0.3982(4) 0.6879(4) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.527321 0.400164 0.630150 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6218(4) 0.3279(4) 0.7009(4) 0.0636(19) Uani 1 1 d . . . . .
H32A H 0.660947 0.324409 0.757368 0.076 Uiso 1 1 calc R U . . .
H32B H 0.653092 0.336853 0.671157 0.076 Uiso 1 1 calc R U . . .
C33 C 0.5749(4) 0.2492(4) 0.6744(4) 0.066(2) Uani 1 1 d . . . . .
H33A H 0.542490 0.249581 0.616481 0.080 Uiso 1 1 calc R U . . .
H33B H 0.614280 0.204770 0.688611 0.080 Uiso 1 1 calc R U . . .
C34 C 0.5192(5) 0.2350(4) 0.7106(5) 0.082(2) Uani 1 1 d . . . . .
H34A H 0.551893 0.226354 0.767815 0.098 Uiso 1 1 calc R U . . .
H34B H 0.486662 0.186373 0.687675 0.098 Uiso 1 1 calc R U . . .
C35 C 0.4620(6) 0.3058(5) 0.6964(7) 0.102(3) Uani 1 1 d . . . . .
H35A H 0.428084 0.296650 0.723478 0.122 Uiso 1 1 calc R U . . .
H35B H 0.425386 0.311223 0.639468 0.122 Uiso 1 1 calc R U . . .
C36 C 0.5115(5) 0.3828(5) 0.7275(6) 0.087(3) Uani 1 1 d . . . . .
H36A H 0.473894 0.428187 0.717671 0.104 Uiso 1 1 calc R U . . .
H36B H 0.546006 0.378330 0.784926 0.104 Uiso 1 1 calc R U . . .
C37 C 0.7653(6) 0.5799(4) 0.8958(4) 0.090(3) Uani 1 1 d . . . . .
H37 H 0.741230 0.549114 0.924871 0.108 Uiso 1 1 calc R U . . .
C38 C 0.8473(5) 0.5502(5) 0.9238(4) 0.095(3) Uani 1 1 d . . . . .
H38A H 0.873123 0.577224 0.894910 0.114 Uiso 1 1 calc R U . . .
H38B H 0.844939 0.492576 0.912050 0.114 Uiso 1 1 calc R U . . .
C39 C 0.9007(5) 0.5629(5) 1.0130(4) 0.093(3) Uani 1 1 d . . . . .
H39A H 0.881948 0.527204 1.042700 0.112 Uiso 1 1 calc R U . . .
H39B H 0.957898 0.549241 1.027252 0.112 Uiso 1 1 calc R U . . .
C40 C 0.8957(6) 0.6500(5) 1.0354(5) 0.124(4) Uani 1 1 d . . . . .
H40A H 0.922255 0.654066 1.093468 0.149 Uiso 1 1 calc R U . . .
H40B H 0.927189 0.683351 1.016328 0.149 Uiso 1 1 calc R U . . .
C41 C 0.8159(7) 0.6816(5) 1.0057(5) 0.118(4) Uani 1 1 d . . . . .
H41A H 0.819673 0.739655 1.015234 0.141 Uiso 1 1 calc R U . . .
H41B H 0.788773 0.657777 1.034899 0.141 Uiso 1 1 calc R U . . .
C42 C 0.7636(5) 0.6664(4) 0.9180(4) 0.074(2) Uani 1 1 d . . . . .
H42A H 0.706787 0.682017 0.903177 0.089 Uiso 1 1 calc R U . . .
H42B H 0.783416 0.700222 0.887842 0.089 Uiso 1 1 calc R U . . .
C43 C 0.6496(5) 0.6585(4) 0.6082(4) 0.071(2) Uani 1 1 d . . . . .
H43 H 0.614128 0.635154 0.555426 0.086 Uiso 1 1 calc R U . . .
C44 C 0.6099(5) 0.7360(4) 0.6152(4) 0.080(2) Uani 1 1 d . . . . .
H44A H 0.642104 0.758496 0.668443 0.096 Uiso 1 1 calc R U . . .
H44B H 0.554634 0.724362 0.608643 0.096 Uiso 1 1 calc R U . . .
C45 C 0.6040(5) 0.7980(4) 0.5538(4) 0.091(3) Uani 1 1 d . . . . .
H45A H 0.565957 0.778601 0.500750 0.109 Uiso 1 1 calc R U . . .
H45B H 0.581696 0.848207 0.563232 0.109 Uiso 1 1 calc R U . . .
C46 C 0.6852(6) 0.8142(5) 0.5570(5) 0.107(4) Uani 1 1 d . . . . .
H46A H 0.720909 0.840542 0.607374 0.128 Uiso 1 1 calc R U . . .
H46B H 0.678149 0.850870 0.513843 0.128 Uiso 1 1 calc R U . . .
C47 C 0.7259(6) 0.7373(5) 0.5495(6) 0.102(3) Uani 1 1 d . . . . .
H47A H 0.693850 0.714429 0.496452 0.123 Uiso 1 1 calc R U . . .
H47B H 0.781095 0.749541 0.556076 0.123 Uiso 1 1 calc R U . . .
C48 C 0.7318(5) 0.6767(4) 0.6116(5) 0.083(3) Uani 1 1 d . . . . .
H48A H 0.755653 0.626803 0.603755 0.100 Uiso 1 1 calc R U . . .
H48B H 0.768903 0.697609 0.664357 0.100 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
Pb1 O2 2.117(6) . ?
Pb1 O1 2.284(4) . ?
Pb1 O1 2.302(4) 3_666 ?
Pb1 C1B 2.774(12) . ?
O1 C25 1.387(7) . ?
O2 C1B 1.340(11) . ?
O2 C1 1.458(9) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.531(12) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C13 1.512(8) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C19 1.644(11) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B C7 1.583(14) . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B C13B 1.607(16) . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C19 1.453(14) . ?
C7 C8 1.507(12) . ?
C7 C12 1.545(13) . ?
C7 H7 1.0000 . ?
C8 C9 1.538(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.527(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.500(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.527(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.493(9) . ?
C13 C18 1.511(9) . ?
C13 H13 1.0000 . ?
C14 C15 1.505(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.497(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.493(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.500(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C13B C18B 1.500(7) . ?
C13B C14B 1.506(9) . ?
C13B H13B 1.0000 . ?
C14B C15B 1.506(7) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.502(9) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.501(9) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.515(9) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19 C20 1.519(10) . ?
C19 C24 1.523(12) . ?
C19 H19 1.0000 . ?
C20 C21 1.510(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.505(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.534(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.401(9) . ?
C25 C26 1.410(9) . ?
C26 C27 1.403(8) . ?
C26 C31 1.516(9) . ?
C27 C28 1.393(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(11) . ?
C28 C37 1.523(9) . ?
C29 C30 1.391(9) . ?
C29 H29 0.9500 . ?
C30 C43 1.513(10) . ?
C31 C36 1.509(12) . ?
C31 C32 1.527(9) . ?
C31 H31 1.0000 . ?
C32 C33 1.535(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.498(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.532(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.538(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.446(12) . ?
C37 C42 1.518(9) . ?
C37 H37 1.0000 . ?
C38 C39 1.548(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.540(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.418(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.527(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.521(11) . ?
C43 C44 1.530(10) . ?
C43 H43 1.0000 . ?
C44 C45 1.535(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.498(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.533(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.530(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 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 Pb1 O1 93.87(17) . . ?
O2 Pb1 O1 98.65(17) . 3_666 ?
O1 Pb1 O1 69.34(15) . 3_666 ?
O2 Pb1 C1B 27.9(3) . . ?
O1 Pb1 C1B 115.6(4) . . ?
O1 Pb1 C1B 121.5(3) 3_666 . ?
C25 O1 Pb1 125.5(3) . . ?
C25 O1 Pb1 123.8(4) . 3_666 ?
Pb1 O1 Pb1 110.66(15) . 3_666 ?
C1B O2 Pb1 104.5(7) . . ?
C1 O2 Pb1 123.0(5) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 O2 122.4(9) . . ?
C6 C1 O2 117.5(9) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C7 118.4(9) . . ?
C3 C2 C7 120.5(9) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C13 121.4(9) . . ?
C3 C4 C13 118.6(9) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C19 119.0(8) . . ?
C1 C6 C19 120.4(8) . . ?
O2 C1B C2B 116.4(13) . . ?
O2 C1B C6B 123.2(13) . . ?
C2B C1B C6B 120.0 . . ?
O2 C1B Pb1 47.6(5) . . ?
C2B C1B Pb1 110.1(8) . . ?
C6B C1B Pb1 113.7(8) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B C7 125.6(12) . . ?
C3B C2B C7 114.2(12) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C13B 122.5(11) . . ?
C3B C4B C13B 117.5(11) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B C19 116.5(11) . . ?
C1B C6B C19 122.2(11) . . ?
C8 C7 C2 117.7(8) . . ?
C8 C7 C12 110.4(7) . . ?
C2 C7 C12 102.1(9) . . ?
C8 C7 C2B 101.4(9) . . ?
C12 C7 C2B 122.3(10) . . ?
C8 C7 H7 108.8 . . ?
C2 C7 H7 108.8 . . ?
C12 C7 H7 108.8 . . ?
C7 C8 C9 112.4(7) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 111.2(8) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 112.0(7) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 110.6(8) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C7 112.9(9) . . ?
C11 C12 H12A 109.0 . . ?
C7 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C7 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 112.3(8) . . ?
C14 C13 C4 113.0(7) . . ?
C18 C13 C4 113.4(9) . . ?
C14 C13 H13 105.8 . . ?
C18 C13 H13 105.8 . . ?
C4 C13 H13 105.8 . . ?
C13 C14 C15 113.5(8) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 113.2(9) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 113.1(8) . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C18 112.9(8) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C13 112.6(7) . . ?
C17 C18 H18A 109.1 . . ?
C13 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C13 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18B C13B C14B 112.5(8) . . ?
C18B C13B C4B 111.3(10) . . ?
C14B C13B C4B 114.0(10) . . ?
C18B C13B H13B 106.1 . . ?
C14B C13B H13B 106.1 . . ?
C4B C13B H13B 106.1 . . ?
C15B C14B C13B 112.6(8) . . ?
C15B C14B H14C 109.1 . . ?
C13B C14B H14C 109.1 . . ?
C15B C14B H14D 109.1 . . ?
C13B C14B H14D 109.1 . . ?
H14C C14B H14D 107.8 . . ?
C16B C15B C14B 112.4(8) . . ?
C16B C15B H15C 109.1 . . ?
C14B C15B H15C 109.1 . . ?
C16B C15B H15D 109.1 . . ?
C14B C15B H15D 109.1 . . ?
H15C C15B H15D 107.9 . . ?
C17B C16B C15B 113.0(9) . . ?
C17B C16B H16C 109.0 . . ?
C15B C16B H16C 109.0 . . ?
C17B C16B H16D 109.0 . . ?
C15B C16B H16D 109.0 . . ?
H16C C16B H16D 107.8 . . ?
C16B C17B C18B 111.9(9) . . ?
C16B C17B H17C 109.2 . . ?
C18B C17B H17C 109.2 . . ?
C16B C17B H17D 109.2 . . ?
C18B C17B H17D 109.2 . . ?
H17C C17B H17D 107.9 . . ?
C13B C18B C17B 112.0(8) . . ?
C13B C18B H18C 109.2 . . ?
C17B C18B H18C 109.2 . . ?
C13B C18B H18D 109.2 . . ?
C17B C18B H18D 109.2 . . ?
H18C C18B H18D 107.9 . . ?
C6B C19 C20 124.0(9) . . ?
C6B C19 C24 98.3(8) . . ?
C20 C19 C24 110.4(7) . . ?
C20 C19 C6 104.0(7) . . ?
C24 C19 C6 118.9(7) . . ?
C20 C19 H19 107.7 . . ?
C24 C19 H19 107.7 . . ?
C6 C19 H19 107.7 . . ?
C21 C20 C19 112.9(7) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 112.6(7) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 109.1(7) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 C24 110.0(8) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C19 C24 C23 110.9(7) . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
O1 C25 C30 119.6(6) . . ?
O1 C25 C26 118.9(6) . . ?
C30 C25 C26 121.5(5) . . ?
C27 C26 C25 118.1(6) . . ?
C27 C26 C31 120.0(6) . . ?
C25 C26 C31 121.9(6) . . ?
C28 C27 C26 122.2(7) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 117.3(6) . . ?
C27 C28 C37 119.6(7) . . ?
C29 C28 C37 123.1(7) . . ?
C30 C29 C28 123.1(7) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C29 C30 C25 117.7(7) . . ?
C29 C30 C43 119.8(6) . . ?
C25 C30 C43 122.4(5) . . ?
C36 C31 C26 116.1(6) . . ?
C36 C31 C32 110.2(6) . . ?
C26 C31 C32 110.7(6) . . ?
C36 C31 H31 106.4 . . ?
C26 C31 H31 106.4 . . ?
C32 C31 H31 106.4 . . ?
C31 C32 C33 111.6(6) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 112.8(6) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 110.9(7) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 110.2(7) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C31 C36 C35 110.9(7) . . ?
C31 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C42 112.2(7) . . ?
C38 C37 C28 113.2(7) . . ?
C42 C37 C28 113.5(6) . . ?
C38 C37 H37 105.7 . . ?
C42 C37 H37 105.7 . . ?
C28 C37 H37 105.7 . . ?
C37 C38 C39 113.2(8) . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 110.4(6) . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C39 115.3(8) . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C42 113.6(9) . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C37 C42 C41 112.5(6) . . ?
C37 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C37 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C30 C43 C48 113.1(6) . . ?
C30 C43 C44 111.1(7) . . ?
C48 C43 C44 109.5(6) . . ?
C30 C43 H43 107.7 . . ?
C48 C43 H43 107.7 . . ?
C44 C43 H43 107.7 . . ?
C43 C44 C45 112.4(7) . . ?
C43 C44 H44A 109.1 . . ?
C45 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C44 111.8(6) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C47 111.6(7) . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 110.7(8) . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C43 C48 C47 112.6(7) . . ?
C43 C48 H48A 109.1 . . ?
C47 C48 H48A 109.1 . . ?
C43 C48 H48B 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 O2 C1 C2 84.6(7) . . . . ?
Pb1 O2 C1 C6 -93.0(7) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C3 -177.5(8) . . . . ?
C6 C1 C2 C7 168.2(9) . . . . ?
O2 C1 C2 C7 -9.2(8) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C7 C2 C3 C4 -168.0(10) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C13 -179.8(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C13 C4 C5 C6 179.8(3) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C19 170.9(7) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
O2 C1 C6 C5 177.6(7) . . . . ?
C2 C1 C6 C19 -170.8(7) . . . . ?
O2 C1 C6 C19 6.8(8) . . . . ?
Pb1 O2 C1B C2B 93.8(6) . . . . ?
Pb1 O2 C1B C6B -93.1(9) . . . . ?
O2 C1B C2B C3B 173.3(11) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
Pb1 C1B C2B C3B -135.0(6) . . . . ?
O2 C1B C2B C7 -2.4(11) . . . . ?
C6B C1B C2B C7 -175.8(14) . . . . ?
Pb1 C1B C2B C7 49.3(10) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C7 C2B C3B C4B 176.2(12) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C13B 180.0(2) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C13B C4B C5B C6B -180.0(3) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B C19 -166.9(10) . . . . ?
O2 C1B C6B C5B -172.8(11) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
Pb1 C1B C6B C5B 133.5(7) . . . . ?
O2 C1B C6B C19 -6.7(13) . . . . ?
C2B C1B C6B C19 166.1(11) . . . . ?
Pb1 C1B C6B C19 -60.4(10) . . . . ?
C1 C2 C7 C8 -103.7(9) . . . . ?
C3 C2 C7 C8 64.5(11) . . . . ?
C1 C2 C7 C12 135.4(7) . . . . ?
C3 C2 C7 C12 -56.4(8) . . . . ?
C1B C2B C7 C8 -116.0(9) . . . . ?
C3B C2B C7 C8 68.0(9) . . . . ?
C1B C2B C7 C12 120.9(10) . . . . ?
C3B C2B C7 C12 -55.1(12) . . . . ?
C2 C7 C8 C9 -169.5(9) . . . . ?
C12 C7 C8 C9 -53.0(10) . . . . ?
C2B C7 C8 C9 176.1(9) . . . . ?
C7 C8 C9 C10 54.4(10) . . . . ?
C8 C9 C10 C11 -55.3(10) . . . . ?
C9 C10 C11 C12 55.3(11) . . . . ?
C10 C11 C12 C7 -54.8(11) . . . . ?
C8 C7 C12 C11 53.5(10) . . . . ?
C2 C7 C12 C11 179.4(8) . . . . ?
C2B C7 C12 C11 172.4(10) . . . . ?
C5 C4 C13 C14 75.5(12) . . . . ?
C3 C4 C13 C14 -104.7(12) . . . . ?
C5 C4 C13 C18 -53.8(11) . . . . ?
C3 C4 C13 C18 126.0(11) . . . . ?
C18 C13 C14 C15 -50.0(18) . . . . ?
C4 C13 C14 C15 -179.7(14) . . . . ?
C13 C14 C15 C16 49.1(19) . . . . ?
C14 C15 C16 C17 -49(2) . . . . ?
C15 C16 C17 C18 50.7(19) . . . . ?
C16 C17 C18 C13 -51.7(18) . . . . ?
C14 C13 C18 C17 51.2(17) . . . . ?
C4 C13 C18 C17 -179.2(12) . . . . ?
C5B C4B C13B C18B -114.6(13) . . . . ?
C3B C4B C13B C18B 65.5(13) . . . . ?
C5B C4B C13B C14B 116.8(13) . . . . ?
C3B C4B C13B C14B -63.1(13) . . . . ?
C18B C13B C14B C15B 51.8(18) . . . . ?
C4B C13B C14B C15B 179.8(14) . . . . ?
C13B C14B C15B C16B -50.7(18) . . . . ?
C14B C15B C16B C17B 51.4(19) . . . . ?
C15B C16B C17B C18B -52.4(19) . . . . ?
C14B C13B C18B C17B -52.7(19) . . . . ?
C4B C13B C18B C17B 177.9(15) . . . . ?
C16B C17B C18B C13B 52.9(19) . . . . ?
C5B C6B C19 C20 50.9(12) . . . . ?
C1B C6B C19 C20 -115.7(10) . . . . ?
C5B C6B C19 C24 -70.7(8) . . . . ?
C1B C6B C19 C24 122.7(8) . . . . ?
C5 C6 C19 C20 56.3(7) . . . . ?
C1 C6 C19 C20 -132.8(6) . . . . ?
C5 C6 C19 C24 -67.0(9) . . . . ?
C1 C6 C19 C24 103.9(8) . . . . ?
C6B C19 C20 C21 -167.3(10) . . . . ?
C24 C19 C20 C21 -51.5(9) . . . . ?
C6 C19 C20 C21 179.9(7) . . . . ?
C19 C20 C21 C22 53.6(10) . . . . ?
C20 C21 C22 C23 -56.7(10) . . . . ?
C21 C22 C23 C24 59.4(10) . . . . ?
C6B C19 C24 C23 -174.4(10) . . . . ?
C20 C19 C24 C23 54.5(10) . . . . ?
C6 C19 C24 C23 174.5(8) . . . . ?
C22 C23 C24 C19 -59.5(10) . . . . ?
Pb1 O1 C25 C30 113.0(6) . . . . ?
Pb1 O1 C25 C30 -69.6(8) 3_666 . . . ?
Pb1 O1 C25 C26 -67.2(8) . . . . ?
Pb1 O1 C25 C26 110.2(6) 3_666 . . . ?
O1 C25 C26 C27 -177.5(6) . . . . ?
C30 C25 C26 C27 2.3(10) . . . . ?
O1 C25 C26 C31 5.0(10) . . . . ?
C30 C25 C26 C31 -175.2(7) . . . . ?
C25 C26 C27 C28 -0.6(11) . . . . ?
C31 C26 C27 C28 177.0(7) . . . . ?
C26 C27 C28 C29 -1.5(11) . . . . ?
C26 C27 C28 C37 178.5(7) . . . . ?
C27 C28 C29 C30 2.0(12) . . . . ?
C37 C28 C29 C30 -178.0(8) . . . . ?
C28 C29 C30 C25 -0.4(11) . . . . ?
C28 C29 C30 C43 176.9(7) . . . . ?
O1 C25 C30 C29 178.0(6) . . . . ?
C26 C25 C30 C29 -1.8(11) . . . . ?
O1 C25 C30 C43 0.8(11) . . . . ?
C26 C25 C30 C43 -179.0(7) . . . . ?
C27 C26 C31 C36 56.1(9) . . . . ?
C25 C26 C31 C36 -126.4(8) . . . . ?
C27 C26 C31 C32 -70.5(9) . . . . ?
C25 C26 C31 C32 107.0(7) . . . . ?
C36 C31 C32 C33 54.5(8) . . . . ?
C26 C31 C32 C33 -175.7(6) . . . . ?
C31 C32 C33 C34 -53.2(8) . . . . ?
C32 C33 C34 C35 53.6(9) . . . . ?
C33 C34 C35 C36 -55.9(10) . . . . ?
C26 C31 C36 C35 175.3(7) . . . . ?
C32 C31 C36 C35 -57.9(9) . . . . ?
C34 C35 C36 C31 58.7(10) . . . . ?
C27 C28 C37 C38 92.6(10) . . . . ?
C29 C28 C37 C38 -87.4(9) . . . . ?
C27 C28 C37 C42 -137.9(8) . . . . ?
C29 C28 C37 C42 42.1(12) . . . . ?
C42 C37 C38 C39 53.5(11) . . . . ?
C28 C37 C38 C39 -176.3(7) . . . . ?
C37 C38 C39 C40 -50.4(12) . . . . ?
C38 C39 C40 C41 48.3(14) . . . . ?
C39 C40 C41 C42 -48.7(13) . . . . ?
C38 C37 C42 C41 -52.1(12) . . . . ?
C28 C37 C42 C41 177.9(9) . . . . ?
C40 C41 C42 C37 49.6(12) . . . . ?
C29 C30 C43 C48 55.8(9) . . . . ?
C25 C30 C43 C48 -127.0(7) . . . . ?
C29 C30 C43 C44 -67.8(9) . . . . ?
C25 C30 C43 C44 109.4(7) . . . . ?
C30 C43 C44 C45 179.8(6) . . . . ?
C48 C43 C44 C45 54.2(8) . . . . ?
C43 C44 C45 C46 -54.9(8) . . . . ?
C44 C45 C46 C47 54.3(9) . . . . ?
C45 C46 C47 C48 -54.7(9) . . . . ?
C30 C43 C48 C47 -179.8(7) . . . . ?
C44 C43 C48 C47 -55.3(9) . . . . ?
C46 C47 C48 C43 55.9(9) . . . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_CM90FMI
_database_code_depnum_ccdc_archive 'CCDC 2251546'
loop_
_audit_author_name
_audit_author_address
'James C. Fettinger'
;University of California, Davis
United States of America
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H140 Ge6 O8, 4(C7 H8), 0.5(H3 N)'
_chemical_formula_sum            'C124 H173.50 Ge6 N0.50 O8'
_chemical_formula_weight         2234.66

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'
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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   28.917(4)
_cell_length_b                   28.936(4)
_cell_length_c                   29.722(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.188(4)
_cell_angle_gamma                90
_cell_volume                     23627(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9021
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.19

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             9416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.560
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4279
_exptl_absorpt_correction_T_max  0.4867
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon2 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85260
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.948
_diffrn_reflns_theta_max         25.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21934
_reflns_number_gt                16435
_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Apex3 (2019.11-0) (Bruker, 2019)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 

 4 Disordered toluene molecules were located and refined.

 It is believed that NH3 is also contained in the lattice to a minor extent
 and has been placed at 0.25 occupancy in two locations.  The first, N181, is
 a tight squeeze where hydrogen atoms may fit but have been left out due to
 their questionable refined locations while those attached to N191 are 
 present but also highly speculative.  It's the main molecule itself that is
 of utmost importance, not the solvents.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1225P)²+123.1404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21934
_refine_ls_number_parameters     1427
_refine_ls_number_restraints     403
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2234
_refine_ls_wR_factor_gt          0.2012
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.038
_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
Ge1 Ge 0.27277(3) 0.32782(2) 0.33041(2) 0.03020(17) Uani 1 1 d . . . . .
Ge2 Ge 0.18965(2) 0.27552(2) 0.25535(2) 0.02711(16) Uani 1 1 d . . . . .
Ge3 Ge 0.29956(2) 0.26839(2) 0.24364(2) 0.02673(16) Uani 1 1 d . . . . .
Ge4 Ge 0.31117(2) 0.38175(2) 0.25780(2) 0.02724(16) Uani 1 1 d . . . . .
Ge5 Ge 0.19312(2) 0.38897(2) 0.24345(2) 0.02804(16) Uani 1 1 d . . . . .
Ge6 Ge 0.22355(2) 0.32920(3) 0.16971(2) 0.03092(17) Uani 1 1 d . . . . .
O1 O 0.19243(15) 0.31633(14) 0.30977(14) 0.0280(9) Uani 1 1 d . . . . .
O2 O 0.34329(14) 0.34028(14) 0.31038(14) 0.0277(9) Uani 1 1 d . . . . .
O3 O 0.25687(14) 0.37672(14) 0.28340(14) 0.0272(9) Uani 1 1 d . . . . .
O4 O 0.26034(14) 0.28022(14) 0.28265(14) 0.0266(9) Uani 1 1 d . . . . .
O5 O 0.28658(14) 0.33052(14) 0.21747(14) 0.0270(9) Uani 1 1 d . . . . .
O6 O 0.18933(15) 0.32712(14) 0.21610(14) 0.0280(9) Uani 1 1 d . . . . .
O7 O 0.24148(15) 0.25352(14) 0.18983(14) 0.0276(9) Uani 1 1 d . . . . .
O8 O 0.21786(15) 0.40420(14) 0.19058(14) 0.0279(9) Uani 1 1 d . . . . .
C1 C 0.1692(2) 0.3029(2) 0.3430(2) 0.0278(13) Uani 1 1 d . . . . .
C2 C 0.1786(2) 0.2598(2) 0.3656(2) 0.0308(13) Uani 1 1 d . . . . .
C3 C 0.1532(2) 0.2485(2) 0.3964(2) 0.0375(15) Uani 1 1 d . . . . .
H3 H 0.158827 0.219129 0.411393 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1200(2) 0.2775(2) 0.4064(2) 0.0375(15) Uani 1 1 d . . . . .
C5 C 0.1131(3) 0.3203(2) 0.3849(2) 0.0381(15) Uani 1 1 d . . . . .
H5 H 0.091540 0.341374 0.392670 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1361(2) 0.3342(2) 0.3523(2) 0.0323(14) Uani 1 1 d . . . . .
C7 C 0.2149(2) 0.2255(2) 0.3573(2) 0.0317(14) Uani 1 1 d . . . . .
H7 H 0.231736 0.241169 0.336877 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1907(3) 0.1822(2) 0.3310(3) 0.0432(16) Uani 1 1 d . . . . .
H8A H 0.175230 0.164641 0.351098 0.052 Uiso 1 1 calc R U . . .
H8B H 0.164909 0.191258 0.301668 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2274(3) 0.1519(3) 0.3186(3) 0.0501(19) Uani 1 1 d . . . . .
H9A H 0.240711 0.168456 0.296330 0.060 Uiso 1 1 calc R U . . .
H9B H 0.211015 0.123514 0.302713 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2694(3) 0.1384(3) 0.3634(3) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.256766 0.117683 0.383362 0.068 Uiso 1 1 calc R U . . .
H10B H 0.294442 0.121163 0.353836 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2923(3) 0.1801(3) 0.3917(3) 0.0498(19) Uani 1 1 d . . . . .
H11A H 0.309627 0.198169 0.373609 0.060 Uiso 1 1 calc R U . . .
H11B H 0.316681 0.169913 0.421584 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2544(2) 0.2115(2) 0.4035(2) 0.0377(15) Uani 1 1 d . . . . .
H12A H 0.239387 0.194766 0.424467 0.045 Uiso 1 1 calc R U . . .
H12B H 0.270635 0.239475 0.420380 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0932(3) 0.2636(3) 0.4410(3) 0.0428(17) Uani 1 1 d . . . . .
H13 H 0.070185 0.289262 0.441619 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1280(3) 0.2582(3) 0.4910(3) 0.057(2) Uani 1 1 d . . . . .
H14A H 0.144992 0.287870 0.501317 0.068 Uiso 1 1 calc R U . . .
H14B H 0.152782 0.234672 0.490861 0.068 Uiso 1 1 calc R U . . .
C15 C 0.1021(4) 0.2438(4) 0.5262(3) 0.077(3) Uani 1 1 d . . . . .
H15A H 0.126694 0.238014 0.557350 0.092 Uiso 1 1 calc R U . . .
H15B H 0.081141 0.269579 0.530131 0.092 Uiso 1 1 calc R U . . .
C16 C 0.0719(4) 0.2021(3) 0.5114(3) 0.067(3) Uani 1 1 d . . . . .
H16A H 0.053694 0.196105 0.534012 0.080 Uiso 1 1 calc R U . . .
H16B H 0.093260 0.175168 0.512077 0.080 Uiso 1 1 calc R U . . .
C17 C 0.0359(4) 0.2078(4) 0.4612(3) 0.072(3) Uani 1 1 d . . . . .
H17A H 0.017580 0.178688 0.451240 0.086 Uiso 1 1 calc R U . . .
H17B H 0.012224 0.232551 0.461251 0.086 Uiso 1 1 calc R U . . .
C18 C 0.0632(3) 0.2201(3) 0.4263(3) 0.058(2) Uani 1 1 d . . . . .
H18A H 0.084907 0.194203 0.424477 0.069 Uiso 1 1 calc R U . . .
H18B H 0.039507 0.224597 0.394366 0.069 Uiso 1 1 calc R U . . .
C19 C 0.1285(2) 0.3830(2) 0.3317(2) 0.0377(15) Uani 1 1 d . . . . .
H19 H 0.135779 0.381823 0.300947 0.045 Uiso 1 1 calc R U . . .
C20 C 0.0773(3) 0.4003(3) 0.3209(4) 0.072(3) Uani 1 1 d . . . . .
H20A H 0.067327 0.398425 0.349823 0.086 Uiso 1 1 calc R U . . .
H20B H 0.055135 0.380232 0.296496 0.086 Uiso 1 1 calc R U . . .
C21 C 0.0723(4) 0.4506(3) 0.3029(4) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.078077 0.451910 0.271808 0.092 Uiso 1 1 calc R U . . .
H21B H 0.038925 0.461850 0.298730 0.092 Uiso 1 1 calc R U . . .
C22 C 0.1079(5) 0.4805(3) 0.3371(4) 0.083(3) Uani 1 1 d . . . . .
H22A H 0.101219 0.480046 0.367827 0.099 Uiso 1 1 calc R U . . .
H22B H 0.104188 0.512706 0.325308 0.099 Uiso 1 1 calc R U . . .
C23 C 0.1589(4) 0.4648(3) 0.3444(5) 0.089(4) Uani 1 1 d . . . . .
H23A H 0.182073 0.485196 0.367509 0.107 Uiso 1 1 calc R U . . .
H23B H 0.166401 0.466118 0.314129 0.107 Uiso 1 1 calc R U . . .
C24 C 0.1638(4) 0.4156(3) 0.3629(4) 0.086(4) Uani 1 1 d . . . . .
H24A H 0.197222 0.404532 0.366647 0.103 Uiso 1 1 calc R U . . .
H24B H 0.159329 0.415463 0.394543 0.103 Uiso 1 1 calc R U . . .
C25 C 0.3878(2) 0.3535(2) 0.3429(2) 0.0272(13) Uani 1 1 d . . . . .
C26 C 0.3925(2) 0.3951(2) 0.3674(2) 0.0321(14) Uani 1 1 d . . . . .
C27 C 0.4378(3) 0.4078(2) 0.3980(3) 0.0421(16) Uani 1 1 d . . . . .
H27 H 0.440894 0.436153 0.414761 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4792(2) 0.3798(2) 0.4047(2) 0.0375(15) Uani 1 1 d . . . . .
C29 C 0.4727(2) 0.3382(2) 0.3810(2) 0.0346(14) Uani 1 1 d . . . . .
H29 H 0.499851 0.318064 0.386514 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4274(2) 0.3239(2) 0.3488(2) 0.0300(13) Uani 1 1 d . . . . .
C31 C 0.3503(2) 0.4288(2) 0.3628(2) 0.0365(15) Uani 1 1 d . . . . .
H31 H 0.320230 0.413664 0.341713 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3411(3) 0.4386(3) 0.4099(3) 0.0500(19) Uani 1 1 d . . . . .
H32A H 0.336055 0.409182 0.424693 0.060 Uiso 1 1 calc R U . . .
H32B H 0.369777 0.454314 0.431831 0.060 Uiso 1 1 calc R U . . .
C33 C 0.2965(3) 0.4691(3) 0.4016(4) 0.070(3) Uani 1 1 d . . . . .
H33A H 0.267483 0.451650 0.382574 0.084 Uiso 1 1 calc R U . . .
H33B H 0.291970 0.476408 0.432453 0.084 Uiso 1 1 calc R U . . .
C34 C 0.2996(3) 0.5125(3) 0.3770(4) 0.075(3) Uani 1 1 d . . . . .
H34A H 0.325721 0.532031 0.397697 0.090 Uiso 1 1 calc R U . . .
H34B H 0.268484 0.529506 0.370291 0.090 Uiso 1 1 calc R U . . .
C35 C 0.3101(3) 0.5033(3) 0.3311(4) 0.066(3) Uani 1 1 d . . . . .
H35A H 0.314495 0.533080 0.316471 0.079 Uiso 1 1 calc R U . . .
H35B H 0.282059 0.487122 0.308805 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3560(3) 0.4739(2) 0.3394(3) 0.0496(19) Uani 1 1 d . . . . .
H36A H 0.361574 0.467566 0.308780 0.060 Uiso 1 1 calc R U . . .
H36B H 0.384490 0.490898 0.359853 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5290(3) 0.3949(3) 0.4360(3) 0.0467(18) Uani 1 1 d . . . . .
H37 H 0.551526 0.368220 0.437941 0.056 Uiso 1 1 calc R U . . .
C38 C 0.5483(3) 0.4350(3) 0.4141(3) 0.053(2) Uani 1 1 d . . . . .
H38A H 0.525969 0.461627 0.410349 0.064 Uiso 1 1 calc R U . . .
H38B H 0.548992 0.425881 0.382184 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6000(3) 0.4497(4) 0.4444(4) 0.069(3) Uani 1 1 d . . . . .
H39A H 0.623267 0.424545 0.444875 0.083 Uiso 1 1 calc R U . . .
H39B H 0.610043 0.477380 0.430238 0.083 Uiso 1 1 calc R U . . .
C40 C 0.6010(4) 0.4604(4) 0.4940(4) 0.083(3) Uani 1 1 d . . . . .
H40A H 0.580871 0.488154 0.493727 0.100 Uiso 1 1 calc R U . . .
H40B H 0.634863 0.467675 0.513336 0.100 Uiso 1 1 calc R U . . .
C41 C 0.5824(4) 0.4208(4) 0.5169(3) 0.080(3) Uani 1 1 d . . . . .
H41A H 0.581692 0.430287 0.548665 0.096 Uiso 1 1 calc R U . . .
H41B H 0.604677 0.394094 0.520803 0.096 Uiso 1 1 calc R U . . .
C42 C 0.5309(3) 0.4064(4) 0.4864(3) 0.069(3) Uani 1 1 d . . . . .
H42A H 0.520481 0.379171 0.500858 0.082 Uiso 1 1 calc R U . . .
H42B H 0.507937 0.431961 0.485817 0.082 Uiso 1 1 calc R U . . .
C43 C 0.4228(2) 0.2772(2) 0.3257(2) 0.0305(13) Uani 1 1 d . . . . .
H43 H 0.399514 0.280428 0.292989 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4705(3) 0.2581(3) 0.3210(3) 0.0431(17) Uani 1 1 d . . . . .
H44A H 0.495067 0.256402 0.352776 0.052 Uiso 1 1 calc R U . . .
H44B H 0.482871 0.279435 0.301402 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4635(3) 0.2098(3) 0.2983(3) 0.0499(19) Uani 1 1 d . . . . .
H45A H 0.440720 0.211787 0.265635 0.060 Uiso 1 1 calc R U . . .
H45B H 0.495118 0.198286 0.296447 0.060 Uiso 1 1 calc R U . . .
C46 C 0.4438(3) 0.1764(3) 0.3264(3) 0.053(2) Uani 1 1 d . . . . .
H46A H 0.467625 0.172669 0.358379 0.064 Uiso 1 1 calc R U . . .
H46B H 0.439016 0.145805 0.310656 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3959(3) 0.1934(2) 0.3308(3) 0.0469(18) Uani 1 1 d . . . . .
H47A H 0.384633 0.171897 0.351095 0.056 Uiso 1 1 calc R U . . .
H47B H 0.371092 0.193741 0.299066 0.056 Uiso 1 1 calc R U . . .
C48 C 0.4010(3) 0.2419(2) 0.3521(2) 0.0370(15) Uani 1 1 d . . . . .
H48A H 0.421880 0.240356 0.385498 0.044 Uiso 1 1 calc R U . . .
H48B H 0.368466 0.252921 0.351780 0.044 Uiso 1 1 calc R U . . .
C49 C 0.2447(2) 0.2199(2) 0.1566(2) 0.0287(13) Uani 1 1 d . . . . .
C50 C 0.2803(2) 0.2225(2) 0.1343(2) 0.0311(13) Uani 1 1 d . . . . .
C51 C 0.2824(3) 0.1870(2) 0.1025(2) 0.0385(15) Uani 1 1 d . . . . .
H51 H 0.306530 0.188623 0.087044 0.046 Uiso 1 1 calc R U . . .
C52 C 0.2509(3) 0.1502(2) 0.0930(2) 0.0366(15) Uani 1 1 d . . . . .
C53 C 0.2152(3) 0.1491(2) 0.1155(2) 0.0355(15) Uani 1 1 d . . . . .
H53 H 0.192700 0.124097 0.108796 0.043 Uiso 1 1 calc R U . . .
C54 C 0.2109(2) 0.1830(2) 0.1474(2) 0.0293(13) Uani 1 1 d . . . . .
C55 C 0.3167(2) 0.2617(2) 0.1413(2) 0.0301(13) Uani 1 1 d . . . . .
H55 H 0.307788 0.285185 0.161948 0.036 Uiso 1 1 calc R U . . .
C56 C 0.3692(2) 0.2457(3) 0.1678(3) 0.0410(16) Uani 1 1 d . . . . .
H56A H 0.369698 0.229317 0.197158 0.049 Uiso 1 1 calc R U . . .
H56B H 0.380148 0.223830 0.147555 0.049 Uiso 1 1 calc R U . . .
C57 C 0.4036(3) 0.2866(3) 0.1800(3) 0.0503(19) Uani 1 1 d . . . . .
H57A H 0.436958 0.275610 0.196611 0.060 Uiso 1 1 calc R U . . .
H57B H 0.393610 0.307609 0.201608 0.060 Uiso 1 1 calc R U . . .
C58 C 0.4034(3) 0.3129(3) 0.1357(3) 0.056(2) Uani 1 1 d . . . . .
H58A H 0.417134 0.293189 0.115805 0.067 Uiso 1 1 calc R U . . .
H58B H 0.424036 0.340824 0.144712 0.067 Uiso 1 1 calc R U . . .
C59 C 0.3516(3) 0.3270(3) 0.1077(3) 0.0482(18) Uani 1 1 d . . . . .
H59A H 0.351981 0.342023 0.077896 0.058 Uiso 1 1 calc R U . . .
H59B H 0.339899 0.349960 0.126290 0.058 Uiso 1 1 calc R U . . .
C60 C 0.3163(3) 0.2864(2) 0.0958(2) 0.0416(16) Uani 1 1 d . . . . .
H60A H 0.325821 0.264619 0.074627 0.050 Uiso 1 1 calc R U . . .
H60B H 0.283018 0.297789 0.079078 0.050 Uiso 1 1 calc R U . . .
C61 C 0.2537(3) 0.1124(2) 0.0587(3) 0.0435(17) Uani 1 1 d . . . . .
H61 H 0.227759 0.089258 0.057975 0.052 Uiso 1 1 calc R U . . .
C62 C 0.3019(3) 0.0873(3) 0.0738(3) 0.058(2) Uani 1 1 d . . . . .
H62A H 0.307291 0.073652 0.105537 0.070 Uiso 1 1 calc R U . . .
H62B H 0.328449 0.109738 0.076102 0.070 Uiso 1 1 calc R U . . .
C63 C 0.3037(4) 0.0489(3) 0.0386(3) 0.074(3) Uani 1 1 d . . . . .
H63A H 0.279075 0.024992 0.038088 0.088 Uiso 1 1 calc R U . . .
H63B H 0.336206 0.034036 0.048697 0.088 Uiso 1 1 calc R U . . .
C64 C 0.2936(4) 0.0696(3) -0.0119(3) 0.064(2) Uani 1 1 d . . . . .
H64A H 0.319900 0.091454 -0.011969 0.077 Uiso 1 1 calc R U . . .
H64B H 0.293093 0.044579 -0.034673 0.077 Uiso 1 1 calc R U . . .
C65 C 0.2462(4) 0.0942(3) -0.0266(3) 0.068(3) Uani 1 1 d . . . . .
H65A H 0.219694 0.071523 -0.029902 0.082 Uiso 1 1 calc R U . . .
H65B H 0.241301 0.108575 -0.057972 0.082 Uiso 1 1 calc R U . . .
C66 C 0.2432(4) 0.1314(3) 0.0086(3) 0.059(2) Uani 1 1 d . . . . .
H66A H 0.210308 0.145251 -0.001748 0.071 Uiso 1 1 calc R U . . .
H66B H 0.266985 0.156091 0.008862 0.071 Uiso 1 1 calc R U . . .
C67 C 0.1697(2) 0.1813(2) 0.1686(2) 0.0352(14) Uani 1 1 d . . . . .
H67 H 0.181845 0.195778 0.200677 0.042 Uiso 1 1 calc R U . . .
C68 C 0.1276(3) 0.2102(3) 0.1396(3) 0.054(2) Uani 1 1 d . . . . .
H68A H 0.117071 0.198616 0.106549 0.064 Uiso 1 1 calc R U . . .
H68B H 0.138697 0.242475 0.139062 0.064 Uiso 1 1 calc R U . . .
C69 C 0.0837(3) 0.2094(4) 0.1587(4) 0.070(3) Uani 1 1 d . . . . .
H69A H 0.092612 0.225186 0.189756 0.084 Uiso 1 1 calc R U . . .
H69B H 0.056208 0.226510 0.136609 0.084 Uiso 1 1 calc R U . . .
C70 C 0.0680(3) 0.1604(3) 0.1640(3) 0.063(2) Uani 1 1 d . . . . .
H70A H 0.040919 0.160800 0.177717 0.076 Uiso 1 1 calc R U . . .
H70B H 0.056249 0.145519 0.132504 0.076 Uiso 1 1 calc R U . . .
C71 C 0.1098(3) 0.1333(3) 0.1955(3) 0.057(2) Uani 1 1 d . . . . .
H71A H 0.099095 0.101271 0.198537 0.069 Uiso 1 1 calc R U . . .
H71B H 0.120475 0.147369 0.227476 0.069 Uiso 1 1 calc R U . . .
C72 C 0.1524(3) 0.1326(2) 0.1751(3) 0.0466(18) Uani 1 1 d . . . . .
H72A H 0.179823 0.115044 0.196705 0.056 Uiso 1 1 calc R U . . .
H72B H 0.142220 0.116546 0.144157 0.056 Uiso 1 1 calc R U . . .
C73 C 0.1942(2) 0.4385(2) 0.1578(2) 0.0288(13) Uani 1 1 d . . . . .
C74 C 0.2217(2) 0.4760(2) 0.1512(2) 0.0321(14) Uani 1 1 d . . . . .
C75 C 0.1982(2) 0.5107(2) 0.1199(2) 0.0357(15) Uani 1 1 d . . . . .
H75 H 0.216834 0.535985 0.114756 0.043 Uiso 1 1 calc R U . . .
C76 C 0.1489(2) 0.5097(2) 0.0961(2) 0.0367(15) Uani 1 1 d . . . . .
C77 C 0.1231(3) 0.4710(2) 0.1023(2) 0.0393(16) Uani 1 1 d . . . . .
H77 H 0.089533 0.468684 0.084697 0.047 Uiso 1 1 calc R U . . .
C78 C 0.1446(2) 0.4357(2) 0.1335(2) 0.0351(14) Uani 1 1 d . . . . .
C79 C 0.2769(2) 0.4780(2) 0.1754(2) 0.0312(13) Uani 1 1 d . . . . .
H79 H 0.283514 0.463812 0.207505 0.037 Uiso 1 1 calc R U . . .
C80 C 0.3031(3) 0.4487(3) 0.1488(3) 0.0440(17) Uani 1 1 d . . . . .
H80A H 0.292482 0.416199 0.148948 0.053 Uiso 1 1 calc R U . . .
H80B H 0.293417 0.459148 0.115397 0.053 Uiso 1 1 calc R U . . .
C81 C 0.3578(3) 0.4508(3) 0.1692(3) 0.059(2) Uani 1 1 d . . . . .
H81A H 0.368048 0.435687 0.200643 0.071 Uiso 1 1 calc R U . . .
H81B H 0.372505 0.433521 0.148330 0.071 Uiso 1 1 calc R U . . .
C82 C 0.3763(3) 0.4999(3) 0.1742(3) 0.059(2) Uani 1 1 d . . . . .
H82A H 0.368450 0.514409 0.142605 0.070 Uiso 1 1 calc R U . . .
H82B H 0.412108 0.499967 0.188808 0.070 Uiso 1 1 calc R U . . .
C83 C 0.3527(3) 0.5275(3) 0.2053(3) 0.057(2) Uani 1 1 d . . . . .
H83A H 0.361449 0.513590 0.237308 0.069 Uiso 1 1 calc R U . . .
H83B H 0.364778 0.559691 0.208509 0.069 Uiso 1 1 calc R U . . .
C84 C 0.2977(3) 0.5272(2) 0.1829(3) 0.0462(18) Uani 1 1 d . . . . .
H84A H 0.289113 0.543300 0.152051 0.055 Uiso 1 1 calc R U . . .
H84B H 0.282651 0.544364 0.203601 0.055 Uiso 1 1 calc R U . . .
C85 C 0.1247(3) 0.5495(3) 0.0647(3) 0.0453(18) Uani 1 1 d . . . . .
H85 H 0.151155 0.570988 0.062834 0.054 Uiso 1 1 calc R U . . .
C86 C 0.0970(4) 0.5347(3) 0.0139(3) 0.063(2) Uani 1 1 d . . . . .
H86A H 0.071079 0.512591 0.014478 0.076 Uiso 1 1 calc R U . . .
H86B H 0.119646 0.518786 0.000045 0.076 Uiso 1 1 calc R U . . .
C87 C 0.0741(5) 0.5765(4) -0.0172(3) 0.081(3) Uani 1 1 d . . . . .
H87A H 0.100135 0.596906 -0.020855 0.097 Uiso 1 1 calc R U . . .
H87B H 0.054650 0.565541 -0.049102 0.097 Uiso 1 1 calc R U . . .
C88 C 0.0416(4) 0.6034(4) 0.0049(3) 0.072(3) Uani 1 1 d . . . . .
H88A H 0.028673 0.630969 -0.014734 0.087 Uiso 1 1 calc R U . . .
H88B H 0.013637 0.583842 0.005284 0.087 Uiso 1 1 calc R U . . .
C89 C 0.0685(4) 0.6183(3) 0.0542(4) 0.070(3) Uani 1 1 d . . . . .
H89A H 0.045873 0.634388 0.067958 0.083 Uiso 1 1 calc R U . . .
H89B H 0.094491 0.640322 0.053521 0.083 Uiso 1 1 calc R U . . .
C90 C 0.0911(3) 0.5770(3) 0.0851(3) 0.056(2) Uani 1 1 d . . . . .
H90A H 0.109707 0.588082 0.117195 0.067 Uiso 1 1 calc R U . . .
H90B H 0.064787 0.556541 0.088244 0.067 Uiso 1 1 calc R U . . .
C91 C 0.1123(2) 0.3952(2) 0.1378(2) 0.0378(15) Uani 1 1 d . . . . .
H91 H 0.134131 0.371610 0.158475 0.045 Uiso 1 1 calc R U . . .
C92 C 0.0749(3) 0.4082(3) 0.1618(3) 0.053(2) Uani 1 1 d . . . . .
H92A H 0.091353 0.423718 0.192260 0.064 Uiso 1 1 calc R U . . .
H92B H 0.051244 0.430250 0.141489 0.064 Uiso 1 1 calc R U . . .
C93 C 0.0480(3) 0.3662(4) 0.1707(4) 0.076(3) Uani 1 1 d . . . . .
H93A H 0.022982 0.375903 0.185152 0.092 Uiso 1 1 calc R U . . .
H93B H 0.071143 0.345384 0.193318 0.092 Uiso 1 1 calc R U . . .
C94 C 0.0234(3) 0.3399(4) 0.1243(4) 0.083(4) Uani 1 1 d . . . . .
H94A H 0.008934 0.310969 0.131520 0.099 Uiso 1 1 calc R U . . .
H94B H -0.003220 0.359066 0.103684 0.099 Uiso 1 1 calc R U . . .
C95 C 0.0593(3) 0.3283(3) 0.0979(4) 0.069(3) Uani 1 1 d . . . . .
H95A H 0.041613 0.314832 0.066621 0.083 Uiso 1 1 calc R U . . .
H95B H 0.082928 0.305077 0.116022 0.083 Uiso 1 1 calc R U . . .
C96 C 0.0866(3) 0.3715(3) 0.0908(3) 0.053(2) Uani 1 1 d . . . . .
H96A H 0.110959 0.362854 0.075175 0.064 Uiso 1 1 calc R U . . .
H96B H 0.063348 0.393379 0.069851 0.064 Uiso 1 1 calc R U . . .
C101 C 0.1175(4) 0.5957(3) 0.2725(3) 0.100(4) Uani 0.8 1 d DG U P A 1
C102 C 0.1651(4) 0.6121(3) 0.2874(3) 0.098(5) Uani 0.8 1 d DG U P A 1
H102 H 0.174112 0.636074 0.310295 0.118 Uiso 0.8 1 calc R U P A 1
C103 C 0.1995(3) 0.5934(4) 0.2687(4) 0.118(6) Uani 0.8 1 d G U P A 1
H103 H 0.231958 0.604565 0.278886 0.142 Uiso 0.8 1 calc R U P A 1
C104 C 0.1863(4) 0.5583(4) 0.2352(4) 0.111(5) Uani 0.8 1 d G U P A 1
H104 H 0.209739 0.545474 0.222470 0.134 Uiso 0.8 1 calc R U P A 1
C105 C 0.1387(4) 0.5419(3) 0.2204(3) 0.102(5) Uani 0.8 1 d G U P A 1
H105 H 0.129674 0.517890 0.197462 0.122 Uiso 0.8 1 calc R U P A 1
C106 C 0.1043(3) 0.5606(3) 0.2390(3) 0.091(4) Uani 0.8 1 d DG U P A 1
H106 H 0.071827 0.549398 0.228870 0.109 Uiso 0.8 1 calc R U P A 1
C107 C 0.0809(6) 0.6161(5) 0.2929(6) 0.267(18) Uani 0.8 1 d D U P A 1
H10C H 0.049350 0.600921 0.278858 0.400 Uiso 0.8 1 calc R U P A 1
H10D H 0.091636 0.611536 0.327260 0.400 Uiso 0.8 1 calc R U P A 1
H10E H 0.077595 0.649263 0.285826 0.400 Uiso 0.8 1 calc R U P A 1
C111 C 0.0667(7) 0.5433(7) 0.2080(7) 0.076(14) Uani 0.2 1 d DG U P B 2
C112 C 0.1167(7) 0.5489(11) 0.2182(10) 0.056(12) Uani 0.2 1 d DG U P B 2
H112 H 0.133452 0.533083 0.200052 0.067 Uiso 0.2 1 calc R U P B 2
C113 C 0.1421(10) 0.5778(13) 0.2551(12) 0.085(15) Uani 0.2 1 d G U P B 2
H113 H 0.176214 0.581624 0.262057 0.102 Uiso 0.2 1 calc R U P B 2
C114 C 0.1175(14) 0.6010(12) 0.2817(11) 0.100(4) Uani 0.2 1 d G U P B 2
H114 H 0.134868 0.620701 0.306863 0.120 Uiso 0.2 1 calc R U P B 2
C115 C 0.0675(14) 0.5954(15) 0.2715(13) 0.16(3) Uani 0.2 1 d G U P B 2
H115 H 0.050760 0.611237 0.289666 0.189 Uiso 0.2 1 calc R U P B 2
C116 C 0.0421(10) 0.5665(13) 0.2346(12) 0.11(2) Uani 0.2 1 d DG U P B 2
H116 H 0.007997 0.562697 0.227661 0.133 Uiso 0.2 1 calc R U P B 2
C117 C 0.0396(8) 0.5123(8) 0.1684(8) 0.019(5) Uani 0.2 1 d D U P B 2
H11C H 0.005011 0.512188 0.165925 0.028 Uiso 0.2 1 calc R U P B 2
H11D H 0.043428 0.523527 0.138652 0.028 Uiso 0.2 1 calc R U P B 2
H11E H 0.052608 0.480855 0.174625 0.028 Uiso 0.2 1 calc R U P B 2
C121 C 0.2629(3) 0.3681(3) 0.4948(3) 0.057(3) Uani 0.66 1 d DG U P C 1
C122 C 0.3119(3) 0.3791(3) 0.5141(4) 0.075(4) Uani 0.66 1 d DG U P C 1
H122 H 0.336084 0.358288 0.510923 0.090 Uiso 0.66 1 calc R U P C 1
C123 C 0.3256(3) 0.4207(4) 0.5380(4) 0.111(7) Uani 0.66 1 d G U P C 1
H123 H 0.359054 0.428275 0.551140 0.134 Uiso 0.66 1 calc R U P C 1
C124 C 0.2902(5) 0.4512(3) 0.5426(4) 0.090(5) Uani 0.66 1 d G U P C 1
H124 H 0.299521 0.479641 0.558937 0.108 Uiso 0.66 1 calc R U P C 1
C125 C 0.2412(4) 0.4402(3) 0.5234(4) 0.072(4) Uani 0.66 1 d G U P C 1
H125 H 0.217017 0.461020 0.526519 0.087 Uiso 0.66 1 calc R U P C 1
C126 C 0.2275(3) 0.3986(3) 0.4995(4) 0.063(4) Uani 0.66 1 d DG U P C 1
H126 H 0.194046 0.391032 0.486303 0.076 Uiso 0.66 1 calc R U P C 1
C127 C 0.2483(5) 0.3233(4) 0.4692(4) 0.097(6) Uani 0.66 1 d D U P C 1
H12C H 0.212760 0.320976 0.457904 0.145 Uiso 0.66 1 calc R U P C 1
H12D H 0.260812 0.322120 0.442079 0.145 Uiso 0.66 1 calc R U P C 1
H12E H 0.261906 0.297613 0.490668 0.145 Uiso 0.66 1 calc R U P C 1
C131 C 0.3112(6) 0.4002(6) 0.5215(4) 0.091(12) Uani 0.34 1 d DG U P D 2
C132 C 0.2949(7) 0.3605(6) 0.4950(7) 0.086(10) Uani 0.34 1 d DG U P D 2
H132 H 0.317654 0.339821 0.488601 0.103 Uiso 0.34 1 calc R U P D 2
C133 C 0.2454(8) 0.3510(7) 0.4777(8) 0.104(14) Uani 0.34 1 d G U P D 2
H133 H 0.234247 0.323865 0.459593 0.125 Uiso 0.34 1 calc R U P D 2
C134 C 0.2121(6) 0.3812(9) 0.4871(8) 0.085(11) Uani 0.34 1 d G U P D 2
H134 H 0.178270 0.374741 0.475274 0.102 Uiso 0.34 1 calc R U P D 2
C135 C 0.2284(7) 0.4209(8) 0.5136(9) 0.080(11) Uani 0.34 1 d G U P D 2
H135 H 0.205700 0.441574 0.519964 0.095 Uiso 0.34 1 calc R U P D 2
C136 C 0.2780(7) 0.4304(6) 0.5308(7) 0.075(9) Uani 0.34 1 d DG U P D 2
H136 H 0.289107 0.457530 0.548974 0.090 Uiso 0.34 1 calc R U P D 2
C137 C 0.3650(7) 0.4104(9) 0.5402(6) 0.130(16) Uani 0.34 1 d D U P D 2
H13A H 0.370152 0.439453 0.557994 0.194 Uiso 0.34 1 calc R U P D 2
H13B H 0.381613 0.385230 0.561045 0.194 Uiso 0.34 1 calc R U P D 2
H13C H 0.378083 0.413150 0.513610 0.194 Uiso 0.34 1 calc R U P D 2
C141 C 0.0906(5) 0.3057(4) 0.9763(4) 0.096(7) Uani 0.55 1 d DG U P E 1
C142 C 0.0572(4) 0.2697(5) 0.9678(5) 0.092(7) Uani 0.55 1 d DG U P E 1
H142 H 0.024179 0.275004 0.949669 0.111 Uiso 0.55 1 calc R U P E 1
C143 C 0.0720(6) 0.2260(5) 0.9859(6) 0.092(7) Uani 0.55 1 d G U P E 1
H143 H 0.049137 0.201329 0.980083 0.111 Uiso 0.55 1 calc R U P E 1
C144 C 0.1202(7) 0.2182(4) 1.0125(6) 0.101(8) Uani 0.55 1 d G U P E 1
H144 H 0.130350 0.188308 1.024815 0.122 Uiso 0.55 1 calc R U P E 1
C145 C 0.1536(5) 0.2542(6) 1.0210(6) 0.106(8) Uani 0.55 1 d G U P E 1
H145 H 0.186605 0.248963 1.039134 0.127 Uiso 0.55 1 calc R U P E 1
C146 C 0.1388(4) 0.2980(5) 1.0029(5) 0.104(8) Uani 0.55 1 d DG U P E 1
H146 H 0.161648 0.322640 1.008721 0.124 Uiso 0.55 1 calc R U P E 1
C147 C 0.0744(7) 0.3531(5) 0.9567(5) 0.149(12) Uani 0.55 1 d D U P E 1
H14C H 0.102168 0.374347 0.965871 0.224 Uiso 0.55 1 calc R U P E 1
H14D H 0.061440 0.351501 0.922083 0.224 Uiso 0.55 1 calc R U P E 1
H14E H 0.048958 0.364392 0.969365 0.224 Uiso 0.55 1 calc R U P E 1
C151 C 0.1326(4) 0.2661(4) 1.0050(3) 0.056(5) Uani 0.45 1 d DG U P F 2
C152 C 0.1159(5) 0.3090(4) 0.9857(6) 0.078(7) Uani 0.45 1 d DG U P F 2
H152 H 0.138041 0.333952 0.988989 0.094 Uiso 0.45 1 calc R U P F 2
C153 C 0.0667(6) 0.3155(5) 0.9616(7) 0.117(11) Uani 0.45 1 d G U P F 2
H153 H 0.055292 0.344791 0.948469 0.141 Uiso 0.45 1 calc R U P F 2
C154 C 0.0343(4) 0.2790(7) 0.9569(6) 0.099(9) Uani 0.45 1 d G U P F 2
H154 H 0.000670 0.283362 0.940412 0.119 Uiso 0.45 1 calc R U P F 2
C155 C 0.0510(4) 0.2360(6) 0.9761(6) 0.073(7) Uani 0.45 1 d G U P F 2
H155 H 0.028797 0.211092 0.972874 0.088 Uiso 0.45 1 calc R U P F 2
C156 C 0.1001(5) 0.2296(4) 1.0002(5) 0.054(5) Uani 0.45 1 d DG U P F 2
H156 H 0.111546 0.200252 1.013395 0.065 Uiso 0.45 1 calc R U P F 2
C157 C 0.1856(5) 0.2593(6) 1.0309(5) 0.080(7) Uani 0.45 1 d D U P F 2
H15C H 0.191206 0.227322 1.042183 0.120 Uiso 0.45 1 calc R U P F 2
H15D H 0.204622 0.265696 1.009520 0.120 Uiso 0.45 1 calc R U P F 2
H15E H 0.195609 0.280424 1.058008 0.120 Uiso 0.45 1 calc R U P F 2
C161 C 0.4735(6) 0.6880(5) 0.2289(6) 0.062(5) Uani 0.5 1 d G U P G -1
C162 C 0.4581(7) 0.7333(5) 0.2177(9) 0.114(10) Uani 0.5 1 d DG U P G -1
H162 H 0.427621 0.739255 0.194512 0.136 Uiso 0.5 1 calc R U P G -1
C163 C 0.4872(11) 0.7699(5) 0.2406(14) 0.126(10) Uani 0.5 1 d G U P G -1
H163 H 0.476675 0.800793 0.232930 0.151 Uiso 0.5 1 calc R U P G -1
C164 C 0.5318(10) 0.7612(6) 0.2746(13) 0.181(19) Uani 0.5 1 d G U P G -1
H164 H 0.551695 0.786134 0.290154 0.218 Uiso 0.5 1 calc R U P G -1
C165 C 0.5472(7) 0.7159(7) 0.2857(8) 0.109(10) Uani 0.5 1 d G U P G -1
H165 H 0.577663 0.709937 0.308960 0.131 Uiso 0.5 1 calc R U P G -1
C166 C 0.5181(7) 0.6793(5) 0.2629(8) 0.27(3) Uani 0.5 1 d DG U P G -1
H166 H 0.528610 0.648398 0.270542 0.329 Uiso 0.5 1 calc R U P G -1
C167 C 0.4469(11) 0.6507(11) 0.2022(12) 0.159(14) Uani 0.5 1 d D U P G -1
H16C H 0.462895 0.621530 0.214914 0.238 Uiso 0.5 1 calc R U P G -1
H16D H 0.413728 0.650876 0.204183 0.238 Uiso 0.5 1 calc R U P G -1
H16E H 0.445780 0.653938 0.169055 0.238 Uiso 0.5 1 calc R U P G -1
C171 C 0.4848(7) 0.4651(4) 0.2729(6) 0.058(5) Uani 0.5 1 d DG U P H -1
C172 C 0.4756(6) 0.4198(5) 0.2831(6) 0.066(5) Uani 0.5 1 d DG U P H -1
H172 H 0.457971 0.413722 0.304636 0.080 Uiso 0.5 1 calc R U P H -1
C173 C 0.4921(11) 0.3833(4) 0.2618(10) 0.097(8) Uani 0.5 1 d G U P H -1
H173 H 0.485797 0.352348 0.268739 0.116 Uiso 0.5 1 calc R U P H -1
C174 C 0.5179(11) 0.3922(5) 0.2303(10) 0.137(14) Uani 0.5 1 d G U P H -1
H174 H 0.529167 0.367254 0.215723 0.165 Uiso 0.5 1 calc R U P H -1
C175 C 0.5271(8) 0.4375(6) 0.2201(7) 0.095(9) Uani 0.5 1 d G U P H -1
H175 H 0.544712 0.443534 0.198604 0.114 Uiso 0.5 1 calc R U P H -1
C176 C 0.5106(8) 0.4739(5) 0.2415(7) 0.126(13) Uani 0.5 1 d DG U P H -1
H176 H 0.516887 0.504909 0.234501 0.151 Uiso 0.5 1 calc R U P H -1
C177 C 0.4738(12) 0.5041(6) 0.3013(10) 0.146(12) Uani 0.5 1 d D U P H -1
H17C H 0.482373 0.533565 0.289692 0.219 Uiso 0.5 1 calc R U P H -1
H17D H 0.439015 0.504022 0.298109 0.219 Uiso 0.5 1 calc R U P H -1
H17E H 0.492818 0.500276 0.334763 0.219 Uiso 0.5 1 calc R U P H -1
N181 N 0.3759(10) 0.4562(10) 0.2573(11) 0.061(7) Uani 0.25 1 d . U P . .
N191 N 0.1162(11) 0.4516(11) 0.2409(11) 0.063(8) Uani 0.25 1 d D U P . .
H19E H 0.132(8) 0.426(4) 0.252(7) 0.095 Uiso 0.25 1 d D U P . .
H19F H 0.135(7) 0.460(8) 0.224(6) 0.095 Uiso 0.25 1 d D U P . .
H19G H 0.130(8) 0.469(6) 0.265(4) 0.095 Uiso 0.25 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 O4 1.930(4) . ?
Ge1 O3 1.940(4) . ?
Ge1 O1 2.235(4) . ?
Ge1 O2 2.324(4) . ?
Ge2 O6 1.893(4) . ?
Ge2 O4 1.955(4) . ?
Ge2 O1 1.984(4) . ?
Ge3 O4 1.889(4) . ?
Ge3 O5 1.948(4) . ?
Ge3 O7 1.971(4) . ?
Ge4 O5 1.899(4) . ?
Ge4 O3 1.952(4) . ?
Ge4 O2 1.959(4) . ?
Ge5 O3 1.889(4) . ?
Ge5 O6 1.954(4) . ?
Ge5 O8 1.969(4) . ?
Ge6 O5 1.930(4) . ?
Ge6 O6 1.933(4) . ?
Ge6 O8 2.277(4) . ?
Ge6 O7 2.287(4) . ?
O1 C1 1.410(7) . ?
O2 C25 1.400(7) . ?
O7 C49 1.412(7) . ?
O8 C73 1.410(7) . ?
C1 C2 1.402(9) . ?
C1 C6 1.407(9) . ?
C2 C3 1.381(9) . ?
C2 C7 1.519(9) . ?
C3 C4 1.376(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(10) . ?
C4 C13 1.523(9) . ?
C5 C6 1.395(9) . ?
C5 H5 0.9500 . ?
C6 C19 1.527(9) . ?
C7 C8 1.526(9) . ?
C7 C12 1.542(9) . ?
C7 H7 1.0000 . ?
C8 C9 1.508(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.546(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.504(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.545(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.513(11) . ?
C13 C14 1.521(11) . ?
C13 H13 1.0000 . ?
C14 C15 1.523(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.473(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.540(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.484(12) . ?
C19 C20 1.500(10) . ?
C19 H19 1.0000 . ?
C20 C21 1.542(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.480(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.493(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.392(9) . ?
C25 C30 1.397(8) . ?
C26 C27 1.390(9) . ?
C26 C31 1.537(9) . ?
C27 C28 1.407(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(10) . ?
C28 C37 1.514(9) . ?
C29 C30 1.421(9) . ?
C29 H29 0.9500 . ?
C30 C43 1.502(9) . ?
C31 C36 1.510(10) . ?
C31 C32 1.533(10) . ?
C31 H31 1.0000 . ?
C32 C33 1.517(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.470(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.511(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.530(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.518(12) . ?
C37 C38 1.521(11) . ?
C37 H37 1.0000 . ?
C38 C39 1.545(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.498(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.515(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.538(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.531(9) . ?
C43 C48 1.537(9) . ?
C43 H43 1.0000 . ?
C44 C45 1.539(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.501(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.515(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.529(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.388(8) . ?
C49 C54 1.415(8) . ?
C50 C51 1.411(9) . ?
C50 C55 1.516(8) . ?
C51 C52 1.373(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.394(9) . ?
C52 C61 1.514(9) . ?
C53 C54 1.397(9) . ?
C53 H53 0.9500 . ?
C54 C67 1.512(9) . ?
C55 C60 1.528(9) . ?
C55 C56 1.547(9) . ?
C55 H55 1.0000 . ?
C56 C57 1.517(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.518(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.524(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.524(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.511(11) . ?
C61 C66 1.526(11) . ?
C61 H61 1.0000 . ?
C62 C63 1.540(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.555(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.482(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.523(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.505(10) . ?
C67 C72 1.528(9) . ?
C67 H67 1.0000 . ?
C68 C69 1.545(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.512(13) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.498(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.536(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.391(9) . ?
C73 C74 1.396(9) . ?
C74 C75 1.392(9) . ?
C74 C79 1.534(9) . ?
C75 C76 1.381(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.389(10) . ?
C76 C85 1.510(9) . ?
C77 C78 1.390(9) . ?
C77 H77 0.9500 . ?
C78 C91 1.530(9) . ?
C79 C80 1.513(9) . ?
C79 C84 1.534(9) . ?
C79 H79 1.0000 . ?
C80 C81 1.509(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.508(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.534(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.519(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C90 1.522(11) . ?
C85 C86 1.532(11) . ?
C85 H85 1.0000 . ?
C86 C87 1.540(11) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.519(14) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.493(14) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.524(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.516(11) . ?
C91 C96 1.525(10) . ?
C91 H91 1.0000 . ?
C92 C93 1.510(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.542(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.522(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.526(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 C107 1.496(10) . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 C117 1.493(10) . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 C127 1.495(9) . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 C137 1.507(10) . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C141 C147 1.507(10) . ?
C142 C143 1.3900 . ?
C142 H142 0.9500 . ?
C143 C144 1.3900 . ?
C143 H143 0.9500 . ?
C144 C145 1.3900 . ?
C144 H144 0.9500 . ?
C145 C146 1.3900 . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 H14C 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C151 C157 1.498(9) . ?
C152 C153 1.3900 . ?
C152 H152 0.9500 . ?
C153 C154 1.3900 . ?
C153 H153 0.9500 . ?
C154 C155 1.3900 . ?
C154 H154 0.9500 . ?
C155 C156 1.3900 . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C157 H15C 0.9800 . ?
C157 H15D 0.9800 . ?
C157 H15E 0.9800 . ?
C161 C162 1.3900 . ?
C161 C166 1.3900 . ?
C161 C167 1.42(4) . ?
C162 C163 1.3900 . ?
C162 H162 0.9500 . ?
C163 C164 1.3900 . ?
C163 H163 0.9500 . ?
C164 C165 1.3900 . ?
C164 H164 0.9500 . ?
C165 C166 1.3900 . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C167 H16C 0.9800 . ?
C167 H16D 0.9800 . ?
C167 H16E 0.9800 . ?
C171 C172 1.3900 . ?
C171 C176 1.3900 . ?
C171 C177 1.503(10) . ?
C172 C173 1.3900 . ?
C172 H172 0.9500 . ?
C173 C174 1.3900 . ?
C173 H173 0.9500 . ?
C174 C175 1.3900 . ?
C174 H174 0.9500 . ?
C175 C176 1.3900 . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
C177 H17C 0.9800 . ?
C177 H17D 0.9800 . ?
C177 H17E 0.9800 . ?
N191 H19E 0.871(10) . ?
N191 H19F 0.870(10) . ?
N191 H19G 0.871(11) . ?

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
O4 Ge1 O3 92.46(16) . . ?
O4 Ge1 O1 75.70(16) . . ?
O3 Ge1 O1 85.32(16) . . ?
O4 Ge1 O2 84.20(15) . . ?
O3 Ge1 O2 74.45(16) . . ?
O1 Ge1 O2 150.79(14) . . ?
O6 Ge2 O4 90.25(17) . . ?
O6 Ge2 O1 91.39(17) . . ?
O4 Ge2 O1 81.33(16) . . ?
O4 Ge3 O5 90.01(17) . . ?
O4 Ge3 O7 90.85(17) . . ?
O5 Ge3 O7 82.44(16) . . ?
O5 Ge4 O3 89.98(17) . . ?
O5 Ge4 O2 90.93(17) . . ?
O3 Ge4 O2 83.23(16) . . ?
O3 Ge5 O6 90.39(17) . . ?
O3 Ge5 O8 91.00(17) . . ?
O6 Ge5 O8 81.97(17) . . ?
O5 Ge6 O6 92.99(17) . . ?
O5 Ge6 O8 84.99(16) . . ?
O6 Ge6 O8 74.85(16) . . ?
O5 Ge6 O7 75.02(16) . . ?
O6 Ge6 O7 84.75(16) . . ?
O8 Ge6 O7 150.61(14) . . ?
C1 O1 Ge2 120.0(4) . . ?
C1 O1 Ge1 122.0(3) . . ?
Ge2 O1 Ge1 94.96(16) . . ?
C25 O2 Ge4 119.2(3) . . ?
C25 O2 Ge1 123.8(3) . . ?
Ge4 O2 Ge1 93.67(16) . . ?
Ge5 O3 Ge1 123.7(2) . . ?
Ge5 O3 Ge4 119.1(2) . . ?
Ge1 O3 Ge4 107.24(19) . . ?
Ge3 O4 Ge1 124.8(2) . . ?
Ge3 O4 Ge2 118.9(2) . . ?
Ge1 O4 Ge2 106.59(18) . . ?
Ge4 O5 Ge6 124.1(2) . . ?
Ge4 O5 Ge3 118.7(2) . . ?
Ge6 O5 Ge3 107.18(19) . . ?
Ge2 O6 Ge6 124.0(2) . . ?
Ge2 O6 Ge5 118.5(2) . . ?
Ge6 O6 Ge5 107.07(19) . . ?
C49 O7 Ge3 119.5(4) . . ?
C49 O7 Ge6 122.5(3) . . ?
Ge3 O7 Ge6 93.98(16) . . ?
C73 O8 Ge5 119.4(3) . . ?
C73 O8 Ge6 122.9(3) . . ?
Ge5 O8 Ge6 94.54(16) . . ?
C2 C1 C6 121.3(6) . . ?
C2 C1 O1 121.1(5) . . ?
C6 C1 O1 117.5(5) . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 C7 119.3(6) . . ?
C1 C2 C7 123.0(5) . . ?
C4 C3 C2 123.4(6) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 117.3(6) . . ?
C3 C4 C13 121.4(6) . . ?
C5 C4 C13 121.3(6) . . ?
C4 C5 C6 123.3(6) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 116.9(6) . . ?
C5 C6 C19 120.3(6) . . ?
C1 C6 C19 122.5(6) . . ?
C2 C7 C8 113.1(6) . . ?
C2 C7 C12 112.7(5) . . ?
C8 C7 C12 109.6(5) . . ?
C2 C7 H7 107.1 . . ?
C8 C7 H7 107.1 . . ?
C12 C7 H7 107.1 . . ?
C9 C8 C7 111.0(6) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.2(6) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 111.7(6) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 112.3(7) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C7 C12 C11 109.5(6) . . ?
C7 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C7 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C18 C13 C14 109.9(6) . . ?
C18 C13 C4 113.0(6) . . ?
C14 C13 C4 111.5(6) . . ?
C18 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C4 C13 H13 107.4 . . ?
C13 C14 C15 112.5(7) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 113.0(8) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 111.1(8) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 110.2(7) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C13 C18 C17 111.6(7) . . ?
C13 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C24 C19 C20 111.3(8) . . ?
C24 C19 C6 110.6(6) . . ?
C20 C19 C6 113.8(6) . . ?
C24 C19 H19 106.9 . . ?
C20 C19 H19 106.9 . . ?
C6 C19 H19 106.9 . . ?
C19 C20 C21 111.5(7) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 110.2(8) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 111.4(8) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 108.3(10) . . ?
C22 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
C22 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C19 C24 C23 113.8(8) . . ?
C19 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C19 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C30 121.4(6) . . ?
C26 C25 O2 121.1(5) . . ?
C30 C25 O2 117.5(5) . . ?
C27 C26 C25 119.4(6) . . ?
C27 C26 C31 116.8(6) . . ?
C25 C26 C31 123.8(5) . . ?
C26 C27 C28 121.8(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 117.1(6) . . ?
C29 C28 C37 121.2(6) . . ?
C27 C28 C37 121.7(6) . . ?
C28 C29 C30 123.3(6) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C25 C30 C29 116.9(6) . . ?
C25 C30 C43 122.8(6) . . ?
C29 C30 C43 120.1(6) . . ?
C36 C31 C32 109.6(6) . . ?
C36 C31 C26 113.1(6) . . ?
C32 C31 C26 113.3(6) . . ?
C36 C31 H31 106.8 . . ?
C32 C31 H31 106.8 . . ?
C26 C31 H31 106.8 . . ?
C33 C32 C31 109.8(7) . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 113.4(8) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 C35 111.1(7) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.1(8) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 110.0(7) . . ?
C31 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C31 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C28 C37 C42 114.0(7) . . ?
C28 C37 C38 111.2(6) . . ?
C42 C37 C38 110.4(7) . . ?
C28 C37 H37 106.9 . . ?
C42 C37 H37 106.9 . . ?
C38 C37 H37 106.9 . . ?
C37 C38 C39 112.2(7) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 110.6(8) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C41 112.6(8) . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 C42 110.8(8) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C37 C42 C41 111.9(8) . . ?
C37 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C37 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C30 C43 C44 114.4(5) . . ?
C30 C43 C48 110.8(5) . . ?
C44 C43 C48 109.4(5) . . ?
C30 C43 H43 107.3 . . ?
C44 C43 H43 107.3 . . ?
C48 C43 H43 107.3 . . ?
C43 C44 C45 111.7(6) . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C44 111.2(6) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C47 110.8(6) . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 111.2(6) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C43 113.6(6) . . ?
C47 C48 H48A 108.8 . . ?
C43 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C43 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 O7 121.1(5) . . ?
C50 C49 C54 121.4(5) . . ?
O7 C49 C54 117.5(5) . . ?
C49 C50 C51 118.1(6) . . ?
C49 C50 C55 124.2(5) . . ?
C51 C50 C55 117.7(5) . . ?
C52 C51 C50 122.7(6) . . ?
C52 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C51 C52 C53 117.5(6) . . ?
C51 C52 C61 121.8(6) . . ?
C53 C52 C61 120.6(6) . . ?
C52 C53 C54 123.0(6) . . ?
C52 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C53 C54 C49 117.3(6) . . ?
C53 C54 C67 120.5(6) . . ?
C49 C54 C67 122.1(5) . . ?
C50 C55 C60 114.5(5) . . ?
C50 C55 C56 112.0(5) . . ?
C60 C55 C56 109.0(5) . . ?
C50 C55 H55 107.0 . . ?
C60 C55 H55 107.0 . . ?
C56 C55 H55 107.0 . . ?
C57 C56 C55 110.7(6) . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C56 C57 C58 111.0(6) . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 C59 110.1(6) . . ?
C57 C58 H58A 109.6 . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
C59 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 113.3(7) . . ?
C58 C59 H59A 108.9 . . ?
C60 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
C60 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 C55 109.6(6) . . ?
C59 C60 H60A 109.7 . . ?
C55 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
C55 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 C52 112.6(6) . . ?
C62 C61 C66 110.2(7) . . ?
C52 C61 C66 111.2(6) . . ?
C62 C61 H61 107.5 . . ?
C52 C61 H61 107.5 . . ?
C66 C61 H61 107.5 . . ?
C61 C62 C63 111.7(7) . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 C64 109.8(7) . . ?
C62 C63 H63A 109.7 . . ?
C64 C63 H63A 109.7 . . ?
C62 C63 H63B 109.7 . . ?
C64 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C65 C64 C63 110.5(8) . . ?
C65 C64 H64A 109.6 . . ?
C63 C64 H64A 109.6 . . ?
C65 C64 H64B 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 112.4(8) . . ?
C64 C65 H65A 109.1 . . ?
C66 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C66 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 C61 112.4(7) . . ?
C65 C66 H66A 109.1 . . ?
C61 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
C61 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
C68 C67 C54 110.2(6) . . ?
C68 C67 C72 110.3(6) . . ?
C54 C67 C72 114.4(6) . . ?
C68 C67 H67 107.2 . . ?
C54 C67 H67 107.2 . . ?
C72 C67 H67 107.2 . . ?
C67 C68 C69 113.1(7) . . ?
C67 C68 H68A 109.0 . . ?
C69 C68 H68A 109.0 . . ?
C67 C68 H68B 109.0 . . ?
C69 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C70 C69 C68 111.0(8) . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C68 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C71 C70 C69 110.4(7) . . ?
C71 C70 H70A 109.6 . . ?
C69 C70 H70A 109.6 . . ?
C71 C70 H70B 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C70 C71 C72 110.5(7) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C67 C72 C71 111.9(6) . . ?
C67 C72 H72A 109.2 . . ?
C71 C72 H72A 109.2 . . ?
C67 C72 H72B 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C78 C73 C74 120.9(6) . . ?
C78 C73 O8 121.2(5) . . ?
C74 C73 O8 117.9(5) . . ?
C75 C74 C73 118.2(6) . . ?
C75 C74 C79 120.5(6) . . ?
C73 C74 C79 121.3(5) . . ?
C76 C75 C74 122.7(6) . . ?
C76 C75 H75 118.7 . . ?
C74 C75 H75 118.7 . . ?
C75 C76 C77 117.4(6) . . ?
C75 C76 C85 120.4(6) . . ?
C77 C76 C85 122.2(6) . . ?
C76 C77 C78 122.3(6) . . ?
C76 C77 H77 118.9 . . ?
C78 C77 H77 118.9 . . ?
C77 C78 C73 118.5(6) . . ?
C77 C78 C91 117.5(6) . . ?
C73 C78 C91 124.0(6) . . ?
C80 C79 C74 110.5(5) . . ?
C80 C79 C84 111.0(6) . . ?
C74 C79 C84 113.9(5) . . ?
C80 C79 H79 107.0 . . ?
C74 C79 H79 107.0 . . ?
C84 C79 H79 107.0 . . ?
C81 C80 C79 113.5(6) . . ?
C81 C80 H80A 108.9 . . ?
C79 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
C79 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
C82 C81 C80 111.9(7) . . ?
C82 C81 H81A 109.2 . . ?
C80 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C80 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 C83 109.9(7) . . ?
C81 C82 H82A 109.7 . . ?
C83 C82 H82A 109.7 . . ?
C81 C82 H82B 109.7 . . ?
C83 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
C84 C83 C82 109.6(7) . . ?
C84 C83 H83A 109.7 . . ?
C82 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
C82 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C83 C84 C79 112.2(6) . . ?
C83 C84 H84A 109.2 . . ?
C79 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
C79 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
C76 C85 C90 112.5(6) . . ?
C76 C85 C86 113.2(7) . . ?
C90 C85 C86 109.7(7) . . ?
C76 C85 H85 107.0 . . ?
C90 C85 H85 107.0 . . ?
C86 C85 H85 107.0 . . ?
C85 C86 C87 111.6(7) . . ?
C85 C86 H86A 109.3 . . ?
C87 C86 H86A 109.3 . . ?
C85 C86 H86B 109.3 . . ?
C87 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
C88 C87 C86 110.5(8) . . ?
C88 C87 H87A 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 108.1 . . ?
C89 C88 C87 111.7(8) . . ?
C89 C88 H88A 109.3 . . ?
C87 C88 H88A 109.3 . . ?
C89 C88 H88B 109.3 . . ?
C87 C88 H88B 109.3 . . ?
H88A C88 H88B 107.9 . . ?
C88 C89 C90 111.1(8) . . ?
C88 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C85 C90 C89 112.0(7) . . ?
C85 C90 H90A 109.2 . . ?
C89 C90 H90A 109.2 . . ?
C85 C90 H90B 109.2 . . ?
C89 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
C92 C91 C96 109.1(6) . . ?
C92 C91 C78 113.2(6) . . ?
C96 C91 C78 113.8(6) . . ?
C92 C91 H91 106.8 . . ?
C96 C91 H91 106.8 . . ?
C78 C91 H91 106.8 . . ?
C93 C92 C91 111.4(7) . . ?
C93 C92 H92A 109.4 . . ?
C91 C92 H92A 109.4 . . ?
C93 C92 H92B 109.4 . . ?
C91 C92 H92B 109.4 . . ?
H92A C92 H92B 108.0 . . ?
C92 C93 C94 111.0(8) . . ?
C92 C93 H93A 109.4 . . ?
C94 C93 H93A 109.4 . . ?
C92 C93 H93B 109.4 . . ?
C94 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
C95 C94 C93 111.9(7) . . ?
C95 C94 H94A 109.2 . . ?
C93 C94 H94A 109.2 . . ?
C95 C94 H94B 109.2 . . ?
C93 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?
C94 C95 C96 110.8(8) . . ?
C94 C95 H95A 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C96 C95 H95B 109.5 . . ?
H95A C95 H95B 108.1 . . ?
C91 C96 C95 111.6(7) . . ?
C91 C96 H96A 109.3 . . ?
C95 C96 H96A 109.3 . . ?
C91 C96 H96B 109.3 . . ?
C95 C96 H96B 109.3 . . ?
H96A C96 H96B 108.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C107 119.5(4) . . ?
C106 C101 C107 120.5(4) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C101 C107 H10C 109.5 . . ?
C101 C107 H10D 109.5 . . ?
H10C C107 H10D 109.5 . . ?
C101 C107 H10E 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C117 119.8(4) . . ?
C116 C111 C117 120.2(4) . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C111 C117 H11C 109.5 . . ?
C111 C117 H11D 109.5 . . ?
H11C C117 H11D 109.5 . . ?
C111 C117 H11E 109.5 . . ?
H11C C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 C127 119.9(4) . . ?
C126 C121 C127 120.1(4) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C121 C127 H12C 109.5 . . ?
C121 C127 H12D 109.5 . . ?
H12C C127 H12D 109.5 . . ?
C121 C127 H12E 109.5 . . ?
H12C C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 C137 119.9(4) . . ?
C136 C131 C137 120.1(4) . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C131 C137 H13A 109.5 . . ?
C131 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C131 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 C147 119.9(4) . . ?
C146 C141 C147 120.1(4) . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H142 120.0 . . ?
C143 C142 H142 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C145 C144 C143 120.0 . . ?
C145 C144 H144 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H146 120.0 . . ?
C141 C146 H146 120.0 . . ?
C141 C147 H14C 109.5 . . ?
C141 C147 H14D 109.5 . . ?
H14C C147 H14D 109.5 . . ?
C141 C147 H14E 109.5 . . ?
H14C C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C157 119.8(4) . . ?
C156 C151 C157 120.2(4) . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
C151 C152 H152 120.0 . . ?
C152 C153 C154 120.0 . . ?
C152 C153 H153 120.0 . . ?
C154 C153 H153 120.0 . . ?
C155 C154 C153 120.0 . . ?
C155 C154 H154 120.0 . . ?
C153 C154 H154 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H155 120.0 . . ?
C154 C155 H155 120.0 . . ?
C155 C156 C151 120.0 . . ?
C155 C156 H156 120.0 . . ?
C151 C156 H156 120.0 . . ?
C151 C157 H15C 109.5 . . ?
C151 C157 H15D 109.5 . . ?
H15C C157 H15D 109.5 . . ?
C151 C157 H15E 109.5 . . ?
H15C C157 H15E 109.5 . . ?
H15D C157 H15E 109.5 . . ?
C162 C161 C166 120.0 . . ?
C162 C161 C167 120.5(4) . . ?
C166 C161 C167 119.1(4) . . ?
C161 C162 C163 120.0 . . ?
C161 C162 H162 120.0 . . ?
C163 C162 H162 120.0 . . ?
C164 C163 C162 120.0 . . ?
C164 C163 H163 120.0 . . ?
C162 C163 H163 120.0 . . ?
C163 C164 C165 120.0 . . ?
C163 C164 H164 120.0 . . ?
C165 C164 H164 120.0 . . ?
C166 C165 C164 120.0 . . ?
C166 C165 H165 120.0 . . ?
C164 C165 H165 120.0 . . ?
C165 C166 C161 120.0 . . ?
C165 C166 H166 120.0 . . ?
C161 C166 H166 120.0 . . ?
C161 C167 H16C 109.5 . . ?
C161 C167 H16D 109.5 . . ?
H16C C167 H16D 109.5 . . ?
C161 C167 H16E 109.5 . . ?
H16C C167 H16E 109.5 . . ?
H16D C167 H16E 109.5 . . ?
C172 C171 C176 120.0 . . ?
C172 C171 C177 119.9(4) . . ?
C176 C171 C177 119.5(4) . . ?
C173 C172 C171 120.0 . . ?
C173 C172 H172 120.0 . . ?
C171 C172 H172 120.0 . . ?
C172 C173 C174 120.0 . . ?
C172 C173 H173 120.0 . . ?
C174 C173 H173 120.0 . . ?
C175 C174 C173 120.0 . . ?
C175 C174 H174 120.0 . . ?
C173 C174 H174 120.0 . . ?
C174 C175 C176 120.0 . . ?
C174 C175 H175 120.0 . . ?
C176 C175 H175 120.0 . . ?
C175 C176 C171 120.0 . . ?
C175 C176 H176 120.0 . . ?
C171 C176 H176 120.0 . . ?
C171 C177 H17C 109.5 . . ?
C171 C177 H17D 109.5 . . ?
H17C C177 H17D 109.5 . . ?
C171 C177 H17E 109.5 . . ?
H17C C177 H17E 109.5 . . ?
H17D C177 H17E 109.5 . . ?
H19E N191 H19F 96.7(15) . . ?
H19E N191 H19G 96.6(15) . . ?
H19F N191 H19G 96.7(15) . . ?

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
O6 Ge5 O3 Ge1 -61.1(3) . . . . ?
O8 Ge5 O3 Ge1 -143.1(3) . . . . ?
O6 Ge5 O3 Ge4 80.1(2) . . . . ?
O8 Ge5 O3 Ge4 -1.8(2) . . . . ?
O5 Ge3 O4 Ge1 -61.1(3) . . . . ?
O7 Ge3 O4 Ge1 -143.5(3) . . . . ?
O5 Ge3 O4 Ge2 80.3(2) . . . . ?
O7 Ge3 O4 Ge2 -2.2(2) . . . . ?
O3 Ge4 O5 Ge6 60.7(3) . . . . ?
O2 Ge4 O5 Ge6 144.0(2) . . . . ?
O3 Ge4 O5 Ge3 -80.4(2) . . . . ?
O2 Ge4 O5 Ge3 2.8(2) . . . . ?
O4 Ge2 O6 Ge6 60.3(3) . . . . ?
O1 Ge2 O6 Ge6 141.7(3) . . . . ?
O4 Ge2 O6 Ge5 -79.9(2) . . . . ?
O1 Ge2 O6 Ge5 1.4(2) . . . . ?
Ge2 O1 C1 C2 53.2(7) . . . . ?
Ge1 O1 C1 C2 -65.4(7) . . . . ?
Ge2 O1 C1 C6 -126.4(5) . . . . ?
Ge1 O1 C1 C6 115.1(5) . . . . ?
C6 C1 C2 C3 1.9(9) . . . . ?
O1 C1 C2 C3 -177.6(6) . . . . ?
C6 C1 C2 C7 -178.7(6) . . . . ?
O1 C1 C2 C7 1.7(9) . . . . ?
C1 C2 C3 C4 -1.2(10) . . . . ?
C7 C2 C3 C4 179.4(6) . . . . ?
C2 C3 C4 C5 -1.3(11) . . . . ?
C2 C3 C4 C13 -179.4(7) . . . . ?
C3 C4 C5 C6 3.2(11) . . . . ?
C13 C4 C5 C6 -178.7(7) . . . . ?
C4 C5 C6 C1 -2.4(10) . . . . ?
C4 C5 C6 C19 -177.2(7) . . . . ?
C2 C1 C6 C5 -0.2(9) . . . . ?
O1 C1 C6 C5 179.4(6) . . . . ?
C2 C1 C6 C19 174.4(6) . . . . ?
O1 C1 C6 C19 -6.0(9) . . . . ?
C3 C2 C7 C8 68.0(8) . . . . ?
C1 C2 C7 C8 -111.4(7) . . . . ?
C3 C2 C7 C12 -56.9(8) . . . . ?
C1 C2 C7 C12 123.7(7) . . . . ?
C2 C7 C8 C9 173.3(6) . . . . ?
C12 C7 C8 C9 -60.1(7) . . . . ?
C7 C8 C9 C10 56.9(8) . . . . ?
C8 C9 C10 C11 -53.3(9) . . . . ?
C9 C10 C11 C12 53.1(9) . . . . ?
C2 C7 C12 C11 -174.9(6) . . . . ?
C8 C7 C12 C11 58.3(7) . . . . ?
C10 C11 C12 C7 -55.9(8) . . . . ?
C3 C4 C13 C18 -59.4(9) . . . . ?
C5 C4 C13 C18 122.5(8) . . . . ?
C3 C4 C13 C14 65.0(9) . . . . ?
C5 C4 C13 C14 -113.1(8) . . . . ?
C18 C13 C14 C15 -53.3(10) . . . . ?
C4 C13 C14 C15 -179.4(7) . . . . ?
C13 C14 C15 C16 53.5(12) . . . . ?
C14 C15 C16 C17 -53.8(12) . . . . ?
C15 C16 C17 C18 55.5(11) . . . . ?
C14 C13 C18 C17 56.0(10) . . . . ?
C4 C13 C18 C17 -178.7(7) . . . . ?
C16 C17 C18 C13 -57.3(11) . . . . ?
C5 C6 C19 C24 87.0(9) . . . . ?
C1 C6 C19 C24 -87.5(9) . . . . ?
C5 C6 C19 C20 -39.1(10) . . . . ?
C1 C6 C19 C20 146.4(7) . . . . ?
C24 C19 C20 C21 50.9(12) . . . . ?
C6 C19 C20 C21 176.6(8) . . . . ?
C19 C20 C21 C22 -54.5(12) . . . . ?
C20 C21 C22 C23 59.5(12) . . . . ?
C21 C22 C23 C24 -59.4(13) . . . . ?
C20 C19 C24 C23 -53.2(13) . . . . ?
C6 C19 C24 C23 179.3(9) . . . . ?
C22 C23 C24 C19 56.4(14) . . . . ?
Ge4 O2 C25 C26 55.9(7) . . . . ?
Ge1 O2 C25 C26 -61.7(7) . . . . ?
Ge4 O2 C25 C30 -122.6(5) . . . . ?
Ge1 O2 C25 C30 119.8(5) . . . . ?
C30 C25 C26 C27 1.1(10) . . . . ?
O2 C25 C26 C27 -177.4(6) . . . . ?
C30 C25 C26 C31 -179.4(6) . . . . ?
O2 C25 C26 C31 2.1(9) . . . . ?
C25 C26 C27 C28 0.2(11) . . . . ?
C31 C26 C27 C28 -179.3(6) . . . . ?
C26 C27 C28 C29 -2.5(11) . . . . ?
C26 C27 C28 C37 176.9(7) . . . . ?
C27 C28 C29 C30 3.6(10) . . . . ?
C37 C28 C29 C30 -175.8(6) . . . . ?
C26 C25 C30 C29 -0.1(9) . . . . ?
O2 C25 C30 C29 178.4(5) . . . . ?
C26 C25 C30 C43 175.3(6) . . . . ?
O2 C25 C30 C43 -6.1(9) . . . . ?
C28 C29 C30 C25 -2.3(10) . . . . ?
C28 C29 C30 C43 -177.9(6) . . . . ?
C27 C26 C31 C36 67.0(8) . . . . ?
C25 C26 C31 C36 -112.6(7) . . . . ?
C27 C26 C31 C32 -58.6(9) . . . . ?
C25 C26 C31 C32 121.9(7) . . . . ?
C36 C31 C32 C33 57.1(9) . . . . ?
C26 C31 C32 C33 -175.5(7) . . . . ?
C31 C32 C33 C34 -55.8(10) . . . . ?
C32 C33 C34 C35 54.5(11) . . . . ?
C33 C34 C35 C36 -54.8(10) . . . . ?
C32 C31 C36 C35 -58.8(8) . . . . ?
C26 C31 C36 C35 173.7(6) . . . . ?
C34 C35 C36 C31 57.7(9) . . . . ?
C29 C28 C37 C42 -124.5(8) . . . . ?
C27 C28 C37 C42 56.1(10) . . . . ?
C29 C28 C37 C38 109.9(8) . . . . ?
C27 C28 C37 C38 -69.5(9) . . . . ?
C28 C37 C38 C39 -177.7(7) . . . . ?
C42 C37 C38 C39 54.7(10) . . . . ?
C37 C38 C39 C40 -54.7(11) . . . . ?
C38 C39 C40 C41 54.9(12) . . . . ?
C39 C40 C41 C42 -55.3(13) . . . . ?
C28 C37 C42 C41 179.2(8) . . . . ?
C38 C37 C42 C41 -54.8(11) . . . . ?
C40 C41 C42 C37 55.0(12) . . . . ?
C25 C30 C43 C44 158.5(6) . . . . ?
C29 C30 C43 C44 -26.2(8) . . . . ?
C25 C30 C43 C48 -77.4(7) . . . . ?
C29 C30 C43 C48 97.9(7) . . . . ?
C30 C43 C44 C45 178.5(6) . . . . ?
C48 C43 C44 C45 53.6(8) . . . . ?
C43 C44 C45 C46 -57.9(8) . . . . ?
C44 C45 C46 C47 57.9(9) . . . . ?
C45 C46 C47 C48 -55.5(9) . . . . ?
C46 C47 C48 C43 53.7(9) . . . . ?
C30 C43 C48 C47 -179.2(6) . . . . ?
C44 C43 C48 C47 -52.2(8) . . . . ?
Ge3 O7 C49 C50 -52.8(7) . . . . ?
Ge6 O7 C49 C50 64.3(7) . . . . ?
Ge3 O7 C49 C54 126.2(5) . . . . ?
Ge6 O7 C49 C54 -116.8(5) . . . . ?
O7 C49 C50 C51 178.1(6) . . . . ?
C54 C49 C50 C51 -0.8(10) . . . . ?
O7 C49 C50 C55 -3.0(10) . . . . ?
C54 C49 C50 C55 178.1(6) . . . . ?
C49 C50 C51 C52 -0.3(10) . . . . ?
C55 C50 C51 C52 -179.2(6) . . . . ?
C50 C51 C52 C53 1.2(11) . . . . ?
C50 C51 C52 C61 179.9(7) . . . . ?
C51 C52 C53 C54 -1.2(10) . . . . ?
C61 C52 C53 C54 -179.9(6) . . . . ?
C52 C53 C54 C49 0.3(10) . . . . ?
C52 C53 C54 C67 176.6(6) . . . . ?
C50 C49 C54 C53 0.8(9) . . . . ?
O7 C49 C54 C53 -178.2(5) . . . . ?
C50 C49 C54 C67 -175.5(6) . . . . ?
O7 C49 C54 C67 5.6(9) . . . . ?
C49 C50 C55 C60 -123.3(7) . . . . ?
C51 C50 C55 C60 55.6(8) . . . . ?
C49 C50 C55 C56 112.0(7) . . . . ?
C51 C50 C55 C56 -69.1(8) . . . . ?
C50 C55 C56 C57 -172.5(6) . . . . ?
C60 C55 C56 C57 59.8(7) . . . . ?
C55 C56 C57 C58 -58.7(8) . . . . ?
C56 C57 C58 C59 54.8(9) . . . . ?
C57 C58 C59 C60 -54.6(9) . . . . ?
C58 C59 C60 C55 56.6(8) . . . . ?
C50 C55 C60 C59 176.1(6) . . . . ?
C56 C55 C60 C59 -57.6(7) . . . . ?
C51 C52 C61 C62 60.8(9) . . . . ?
C53 C52 C61 C62 -120.6(8) . . . . ?
C51 C52 C61 C66 -63.5(10) . . . . ?
C53 C52 C61 C66 115.1(8) . . . . ?
C52 C61 C62 C63 179.5(7) . . . . ?
C66 C61 C62 C63 -55.6(10) . . . . ?
C61 C62 C63 C64 57.0(11) . . . . ?
C62 C63 C64 C65 -56.4(11) . . . . ?
C63 C64 C65 C66 55.7(11) . . . . ?
C64 C65 C66 C61 -55.2(12) . . . . ?
C62 C61 C66 C65 53.9(10) . . . . ?
C52 C61 C66 C65 179.5(8) . . . . ?
C53 C54 C67 C68 -93.7(8) . . . . ?
C49 C54 C67 C68 82.4(8) . . . . ?
C53 C54 C67 C72 31.3(9) . . . . ?
C49 C54 C67 C72 -152.6(6) . . . . ?
C54 C67 C68 C69 179.0(7) . . . . ?
C72 C67 C68 C69 51.8(9) . . . . ?
C67 C68 C69 C70 -53.9(11) . . . . ?
C68 C69 C70 C71 56.5(11) . . . . ?
C69 C70 C71 C72 -58.8(10) . . . . ?
C68 C67 C72 C71 -53.7(9) . . . . ?
C54 C67 C72 C71 -178.5(6) . . . . ?
C70 C71 C72 C67 57.9(9) . . . . ?
Ge5 O8 C73 C78 -55.2(7) . . . . ?
Ge6 O8 C73 C78 63.0(7) . . . . ?
Ge5 O8 C73 C74 123.2(5) . . . . ?
Ge6 O8 C73 C74 -118.7(5) . . . . ?
C78 C73 C74 C75 0.3(9) . . . . ?
O8 C73 C74 C75 -178.0(5) . . . . ?
C78 C73 C74 C79 -176.3(6) . . . . ?
O8 C73 C74 C79 5.4(9) . . . . ?
C73 C74 C75 C76 1.3(10) . . . . ?
C79 C74 C75 C76 177.9(6) . . . . ?
C74 C75 C76 C77 -3.4(10) . . . . ?
C74 C75 C76 C85 176.4(6) . . . . ?
C75 C76 C77 C78 4.1(11) . . . . ?
C85 C76 C77 C78 -175.8(7) . . . . ?
C76 C77 C78 C73 -2.6(11) . . . . ?
C76 C77 C78 C91 179.2(7) . . . . ?
C74 C73 C78 C77 0.4(10) . . . . ?
O8 C73 C78 C77 178.6(6) . . . . ?
C74 C73 C78 C91 178.4(6) . . . . ?
O8 C73 C78 C91 -3.3(10) . . . . ?
C75 C74 C79 C80 -96.8(7) . . . . ?
C73 C74 C79 C80 79.7(8) . . . . ?
C75 C74 C79 C84 29.0(9) . . . . ?
C73 C74 C79 C84 -154.5(6) . . . . ?
C74 C79 C80 C81 177.2(6) . . . . ?
C84 C79 C80 C81 49.8(8) . . . . ?
C79 C80 C81 C82 -53.3(10) . . . . ?
C80 C81 C82 C83 57.3(10) . . . . ?
C81 C82 C83 C84 -59.2(9) . . . . ?
C82 C83 C84 C79 57.4(9) . . . . ?
C80 C79 C84 C83 -52.3(8) . . . . ?
C74 C79 C84 C83 -177.8(6) . . . . ?
C75 C76 C85 C90 -110.3(8) . . . . ?
C77 C76 C85 C90 69.5(9) . . . . ?
C75 C76 C85 C86 124.6(8) . . . . ?
C77 C76 C85 C86 -55.5(10) . . . . ?
C76 C85 C86 C87 -178.4(8) . . . . ?
C90 C85 C86 C87 55.0(10) . . . . ?
C85 C86 C87 C88 -55.4(12) . . . . ?
C86 C87 C88 C89 55.9(12) . . . . ?
C87 C88 C89 C90 -56.4(12) . . . . ?
C76 C85 C90 C89 177.6(7) . . . . ?
C86 C85 C90 C89 -55.5(10) . . . . ?
C88 C89 C90 C85 56.7(11) . . . . ?
C77 C78 C91 C92 -69.3(8) . . . . ?
C73 C78 C91 C92 112.6(7) . . . . ?
C77 C78 C91 C96 56.0(9) . . . . ?
C73 C78 C91 C96 -122.1(7) . . . . ?
C96 C91 C92 C93 59.3(9) . . . . ?
C78 C91 C92 C93 -173.0(7) . . . . ?
C91 C92 C93 C94 -56.8(10) . . . . ?
C92 C93 C94 C95 53.3(11) . . . . ?
C93 C94 C95 C96 -52.6(10) . . . . ?
C92 C91 C96 C95 -58.7(9) . . . . ?
C78 C91 C96 C95 173.8(7) . . . . ?
C94 C95 C96 C91 56.0(9) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C107 C101 C102 C103 180.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C107 C101 C106 C105 180.0 . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C117 C111 C112 C113 180.0(3) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C117 C111 C116 C115 -180.0(3) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C127 C121 C122 C123 180.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
C127 C121 C126 C125 180.0 . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C137 C131 C132 C133 180.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C137 C131 C136 C135 180.0 . . . . ?
C146 C141 C142 C143 0.0 . . . . ?
C147 C141 C142 C143 180.0 . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C144 C145 C146 C141 0.0 . . . . ?
C142 C141 C146 C145 0.0 . . . . ?
C147 C141 C146 C145 180.0 . . . . ?
C156 C151 C152 C153 0.0 . . . . ?
C157 C151 C152 C153 180.0 . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C154 C155 C156 C151 0.0 . . . . ?
C152 C151 C156 C155 0.0 . . . . ?
C157 C151 C156 C155 180.0 . . . . ?
C166 C161 C162 C163 0.0 . . . . ?
C167 C161 C162 C163 -172.7(19) . . . . ?
C161 C162 C163 C164 0.0 . . . . ?
C162 C163 C164 C165 0.0 . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C164 C165 C166 C161 0.0 . . . . ?
C162 C161 C166 C165 0.0 . . . . ?
C167 C161 C166 C165 172.8(19) . . . . ?
C176 C171 C172 C173 0.0 . . . . ?
C177 C171 C172 C173 -171(2) . . . . ?
C171 C172 C173 C174 0.0 . . . . ?
C172 C173 C174 C175 0.0 . . . . ?
C173 C174 C175 C176 0.0 . . . . ?
C174 C175 C176 C171 0.0 . . . . ?
C172 C171 C176 C175 0.0 . . . . ?
C177 C171 C176 C175 171(2) . . . . ?

_refine_diff_density_max         2.549
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.126

