# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_RK314_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2418123'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen, Anorganische Chemie
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;


_vrf_PLAT910_RK314_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: Reflections effected by the beamstop were omitted
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97 H132 B Cl Ge2 O2'
_chemical_formula_weight         1521.51

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3309(4)
_cell_length_b                   17.1204(5)
_cell_length_c                   20.0227(6)
_cell_angle_alpha                78.851(2)
_cell_angle_beta                 72.034(2)
_cell_angle_gamma                84.771(2)
_cell_volume                     4262.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9777
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      30.36

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.784
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89239
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             25701
_reflns_number_gt                19505
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+1.4147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25701
_refine_ls_number_parameters     956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Ge2 Ge 0.50973(2) 0.39038(2) 0.26676(2) 0.01178(4) Uani 1 1 d . . . . .
Ge1 Ge 0.71608(2) 0.10521(2) 0.33045(2) 0.01384(4) Uani 1 1 d . . . . .
Cl2 Cl 0.78113(3) 0.20888(2) 0.25230(2) 0.01846(8) Uani 1 1 d . . . . .
O1 O 0.54217(9) 0.19377(6) 0.24875(6) 0.0150(2) Uani 1 1 d . . . . .
O2 O 0.16501(14) 0.87246(9) 0.09179(9) 0.0401(4) Uani 1 1 d . . . . .
C2 C 0.52273(13) 0.64279(10) 0.10959(9) 0.0161(3) Uani 1 1 d . . . . .
H2 H 0.521114 0.689774 0.075706 0.019 Uiso 1 1 calc R U . . .
C3 C 0.82342(13) 0.37320(10) 0.05498(9) 0.0161(3) Uani 1 1 d . . . . .
H3 H 0.835216 0.338060 0.021751 0.019 Uiso 1 1 calc R U . . .
C4 C 0.53680(13) 0.16753(10) 0.43521(9) 0.0182(3) Uani 1 1 d . . . . .
H4A H 0.502401 0.164686 0.487023 0.022 Uiso 1 1 calc R U . . .
H4B H 0.498248 0.132187 0.418622 0.022 Uiso 1 1 calc R U . . .
C5 C 0.81710(13) -0.05016(9) 0.23216(9) 0.0152(3) Uani 1 1 d . . . . .
C6 C 1.06051(14) -0.01872(10) 0.27639(10) 0.0203(3) Uani 1 1 d . . . . .
H6 H 1.132910 -0.034592 0.260578 0.024 Uiso 1 1 calc R U . . .
C7 C 0.60401(13) 0.58620(9) 0.09498(8) 0.0148(3) Uani 1 1 d . . . . .
H7 H 0.659653 0.596033 0.051566 0.018 Uiso 1 1 calc R U . . .
C8 C 0.78922(13) 0.47700(9) 0.15138(8) 0.0137(3) Uani 1 1 d . . . . .
C9 C 0.70650(12) 0.46422(9) 0.12455(8) 0.0120(3) Uani 1 1 d . . . . .
C10 C 0.41539(13) 0.11193(10) 0.18741(9) 0.0169(3) Uani 1 1 d . . . . .
C11 C 0.90487(13) 0.38357(10) 0.08174(9) 0.0157(3) Uani 1 1 d . . . . .
C12 C 0.71394(15) -0.05290(11) 0.56249(10) 0.0234(4) Uani 1 1 d . . . . .
H12A H 0.692561 -0.106699 0.564200 0.035 Uiso 1 1 calc R U . . .
H12B H 0.653615 -0.015397 0.563472 0.035 Uiso 1 1 calc R U . . .
H12C H 0.738398 -0.052170 0.603764 0.035 Uiso 1 1 calc R U . . .
C13 C 0.41340(13) 0.20163(9) 0.18336(9) 0.0161(3) Uani 1 1 d . . . . .
C14 C 0.60617(12) 0.51486(9) 0.14265(8) 0.0117(3) Uani 1 1 d . . . . .
C15 C 0.64993(13) 0.13267(10) 0.42505(9) 0.0177(3) Uani 1 1 d . . . . .
H15A H 0.648541 0.084272 0.461497 0.021 Uiso 1 1 calc R U . . .
H15B H 0.693424 0.171924 0.432866 0.021 Uiso 1 1 calc R U . . .
C16 C 0.36116(13) 0.55321(9) 0.29454(8) 0.0139(3) Uani 1 1 d . . . . .
C17 C 0.21724(14) 0.53462(10) 0.43273(9) 0.0188(3) Uani 1 1 d . . . . .
C18 C 0.77976(13) 0.54065(10) 0.19707(9) 0.0145(3) Uani 1 1 d . . . . .
H18 H 0.703213 0.549014 0.222271 0.017 Uiso 1 1 calc R U . . .
C19 C 0.21368(13) 0.53153(10) 0.24329(9) 0.0178(3) Uani 1 1 d . . . . .
H19 H 0.275723 0.530507 0.199868 0.021 Uiso 1 1 calc R U . . .
C20 C 0.44395(13) 0.63007(9) 0.17410(9) 0.0157(3) Uani 1 1 d . . . . .
H20 H 0.390332 0.670052 0.185548 0.019 Uiso 1 1 calc R U . . .
C21 C 0.81137(13) 0.09883(10) 0.53931(9) 0.0183(3) Uani 1 1 d . . . . .
H21 H 0.775184 0.072072 0.585625 0.022 Uiso 1 1 calc R U . . .
C22 C 0.40860(13) 0.28168(10) 0.38799(9) 0.0176(3) Uani 1 1 d . . . . .
H22A H 0.393763 0.248110 0.357273 0.021 Uiso 1 1 calc R U . . .
H22B H 0.355205 0.270113 0.435288 0.021 Uiso 1 1 calc R U . . .
C23 C 0.72467(13) 0.41235(9) 0.07490(8) 0.0137(3) Uani 1 1 d . . . . .
C24 C 0.66993(17) 0.45307(12) -0.03649(10) 0.0273(4) Uani 1 1 d . . . . .
H24A H 0.673213 0.509138 -0.033313 0.041 Uiso 1 1 calc R U . . .
H24B H 0.615333 0.447412 -0.058496 0.041 Uiso 1 1 calc R U . . .
H24C H 0.738387 0.434836 -0.065600 0.041 Uiso 1 1 calc R U . . .
C25 C 0.32028(14) 0.55539(10) 0.42090(9) 0.0192(3) Uani 1 1 d . . . . .
H25 H 0.341919 0.563136 0.460061 0.023 Uiso 1 1 calc R U . . .
C26 C 0.84790(13) 0.03708(9) 0.31727(8) 0.0145(3) Uani 1 1 d . . . . .
C27 C 0.47052(13) 0.07046(10) 0.24155(9) 0.0164(3) Uani 1 1 d . . . . .
C28 C 0.39302(13) 0.56519(10) 0.35281(9) 0.0169(3) Uani 1 1 d . . . . .
C29 C 0.88365(13) -0.01382(9) 0.26582(8) 0.0150(3) Uani 1 1 d . . . . .
C30 C 0.80328(13) -0.02861(10) 0.49388(9) 0.0172(3) Uani 1 1 d . . . . .
H30 H 0.777467 -0.034023 0.453155 0.021 Uiso 1 1 calc R U . . .
C31 C 0.88594(13) 0.43593(10) 0.13004(9) 0.0151(3) Uani 1 1 d . . . . .
H31 H 0.940577 0.443905 0.149018 0.018 Uiso 1 1 calc R U . . .
C32 C 0.53719(13) 0.11074(9) 0.26383(9) 0.0148(3) Uani 1 1 d . . . . .
C33 C 0.52107(12) 0.49827(9) 0.20622(8) 0.0119(3) Uani 1 1 d . . . . .
C34 C 0.58832(14) -0.01296(10) 0.32693(9) 0.0195(3) Uani 1 1 d . . . . .
H34 H 0.628841 -0.041651 0.355829 0.023 Uiso 1 1 calc R U . . .
C35 C 0.78435(13) -0.12887(10) 0.26090(9) 0.0168(3) Uani 1 1 d . . . . .
C36 C 0.15305(15) 0.45566(12) 0.25625(11) 0.0261(4) Uani 1 1 d . . . . .
H36A H 0.197437 0.409119 0.267277 0.039 Uiso 1 1 calc R U . . .
H36B H 0.134132 0.452166 0.213375 0.039 Uiso 1 1 calc R U . . .
H36C H 0.088746 0.457091 0.296399 0.039 Uiso 1 1 calc R U . . .
C37 C 0.64300(13) 0.40257(10) 0.03876(9) 0.0156(3) Uani 1 1 d . . . . .
H37 H 0.573337 0.422676 0.067440 0.019 Uiso 1 1 calc R U . . .
C38 C 0.91990(13) 0.05350(9) 0.35156(9) 0.0155(3) Uani 1 1 d . . . . .
C39 C 0.46088(14) -0.01174(10) 0.26591(10) 0.0214(4) Uani 1 1 d . . . . .
H39 H 0.415004 -0.039686 0.251463 0.026 Uiso 1 1 calc R U . . .
C40 C 1.01119(13) 0.34022(10) 0.05789(9) 0.0176(3) Uani 1 1 d . . . . .
H40 H 1.016580 0.323696 0.011619 0.021 Uiso 1 1 calc R U . . .
C41 C 0.18532(14) 0.52862(10) 0.37417(9) 0.0181(3) Uani 1 1 d . . . . .
H41 H 0.113714 0.517941 0.381328 0.022 Uiso 1 1 calc R U . . .
C42 C 0.47330(13) 0.23818(9) 0.21404(8) 0.0141(3) Uani 1 1 d . . . . .
C43 C 0.92137(13) 0.17654(10) 0.40348(9) 0.0174(3) Uani 1 1 d . . . . .
C44 C 0.83799(15) 0.51888(11) 0.25364(9) 0.0205(3) Uani 1 1 d . . . . .
H44A H 0.818786 0.465480 0.280702 0.031 Uiso 1 1 calc R U . . .
H44B H 0.818092 0.557583 0.286116 0.031 Uiso 1 1 calc R U . . .
H44C H 0.914294 0.519659 0.230266 0.031 Uiso 1 1 calc R U . . .
C45 C 1.02465(14) 0.02544(10) 0.33059(10) 0.0190(3) Uani 1 1 d . . . . .
H45 H 1.072164 0.036951 0.354043 0.023 Uiso 1 1 calc R U . . .
C46 C 0.66901(15) -0.17521(10) 0.12045(10) 0.0228(4) Uani 1 1 d . . . . .
H46 H 0.653447 -0.229725 0.149239 0.027 Uiso 1 1 calc R U . . .
C100 C 0.77328(15) 0.12824(10) 0.10164(10) 0.0218(4) Uani 1 1 d . . . . .
H10A H 0.759742 0.109342 0.062139 0.033 Uiso 1 1 calc R U . . .
H10B H 0.805350 0.180452 0.084359 0.033 Uiso 1 1 calc R U . . .
H10C H 0.706620 0.132851 0.139247 0.033 Uiso 1 1 calc R U . . .
C48 C 0.44223(12) 0.55919(9) 0.22264(8) 0.0129(3) Uani 1 1 d . . . . .
C49 C 0.25520(13) 0.53779(9) 0.30493(9) 0.0154(3) Uani 1 1 d . . . . .
C50 C 0.83580(13) 0.05778(10) 0.48199(9) 0.0161(3) Uani 1 1 d . . . . .
C51 C 0.81095(16) 0.22476(11) 0.59175(10) 0.0250(4) Uani 1 1 d . . . . .
H51 H 0.777497 0.276686 0.575547 0.030 Uiso 1 1 calc R U . . .
C52 C 0.94383(16) 0.30632(10) 0.31411(10) 0.0250(4) Uani 1 1 d . . . . .
H52A H 0.868201 0.305617 0.319786 0.038 Uiso 1 1 calc R U . . .
H52B H 0.981159 0.329387 0.264794 0.038 Uiso 1 1 calc R U . . .
H52C H 0.955028 0.338497 0.346529 0.038 Uiso 1 1 calc R U . . .
C53 C 0.35187(15) 0.24948(11) 0.14504(10) 0.0213(4) Uani 1 1 d . . . . .
H53 H 0.311829 0.225134 0.123293 0.026 Uiso 1 1 calc R U . . .
C54 C 0.63139(15) 0.31527(10) 0.03467(10) 0.0202(3) Uani 1 1 d . . . . .
H54A H 0.694776 0.296758 0.000526 0.030 Uiso 1 1 calc R U . . .
H54B H 0.569596 0.311040 0.019033 0.030 Uiso 1 1 calc R U . . .
H54C H 0.622377 0.282341 0.081825 0.030 Uiso 1 1 calc R U . . .
C55 C 0.39318(14) 0.36970(10) 0.35579(9) 0.0183(3) Uani 1 1 d . . . . .
H55A H 0.396084 0.405012 0.388852 0.022 Uiso 1 1 calc R U . . .
H55B H 0.324262 0.378732 0.345983 0.022 Uiso 1 1 calc R U . . .
C56 C 0.14457(16) 0.60525(12) 0.22835(11) 0.0284(4) Uani 1 1 d . . . . .
H56A H 0.082269 0.607101 0.269827 0.043 Uiso 1 1 calc R U . . .
H56B H 0.122220 0.602570 0.186609 0.043 Uiso 1 1 calc R U . . .
H56C H 0.184986 0.653266 0.219050 0.043 Uiso 1 1 calc R U . . .
C57 C 0.89404(14) 0.21471(10) 0.46260(10) 0.0201(3) Uani 1 1 d . . . . .
H57 H 0.914252 0.268107 0.456100 0.024 Uiso 1 1 calc R U . . .
C58 C 0.73484(14) -0.16660(10) 0.22441(9) 0.0190(3) Uani 1 1 d . . . . .
H58 H 0.711957 -0.219365 0.244026 0.023 Uiso 1 1 calc R U . . .
C59 C 0.84826(14) 0.06915(10) 0.13150(9) 0.0184(3) Uani 1 1 d . . . . .
H59 H 0.866329 0.092505 0.168248 0.022 Uiso 1 1 calc R U . . .
C60 C 0.71770(14) -0.12990(10) 0.16038(9) 0.0197(3) Uani 1 1 d . . . . .
C61 C 0.30255(15) 0.08229(11) 0.20763(11) 0.0256(4) Uani 1 1 d . . . . .
H61A H 0.305379 0.024912 0.207522 0.038 Uiso 1 1 calc R U . . .
H61B H 0.267539 0.110319 0.172957 0.038 Uiso 1 1 calc R U . . .
H61C H 0.262861 0.092760 0.255303 0.038 Uiso 1 1 calc R U . . .
C62 C 0.83833(14) 0.17765(10) 0.53073(9) 0.0195(3) Uani 1 1 d . . . . .
C63 C 0.60349(13) 0.06841(10) 0.30265(9) 0.0157(3) Uani 1 1 d . . . . .
C64 C 0.46858(13) 0.32193(9) 0.21047(8) 0.0147(3) Uani 1 1 d . . . . .
C65 C 0.14097(15) 0.51397(12) 0.50726(10) 0.0247(4) Uani 1 1 d . . . . .
H65 H 0.069779 0.536740 0.505682 0.030 Uiso 1 1 calc R U . . .
C66 C 0.63244(13) 0.36831(10) 0.30132(9) 0.0171(3) Uani 1 1 d . . . . .
H66A H 0.686648 0.338531 0.268661 0.020 Uiso 1 1 calc R U . . .
H66B H 0.662551 0.419409 0.300413 0.020 Uiso 1 1 calc R U . . .
C67 C 0.51637(14) -0.05325(10) 0.31040(10) 0.0224(4) Uani 1 1 d . . . . .
H67 H 0.505296 -0.108203 0.329178 0.027 Uiso 1 1 calc R U . . .
C68 C 0.80703(15) -0.17559(10) 0.32813(9) 0.0207(3) Uani 1 1 d . . . . .
H68 H 0.837690 -0.138145 0.348648 0.025 Uiso 1 1 calc R U . . .
C69 C 0.82051(15) 0.61975(10) 0.14956(10) 0.0223(4) Uani 1 1 d . . . . .
H69A H 0.895571 0.613143 0.124159 0.033 Uiso 1 1 calc R U . . .
H69B H 0.811154 0.660785 0.179188 0.033 Uiso 1 1 calc R U . . .
H69C H 0.780859 0.635891 0.114981 0.033 Uiso 1 1 calc R U . . .
C70 C 0.98963(14) -0.03944(10) 0.24554(9) 0.0185(3) Uani 1 1 d . . . . .
H70 H 1.013373 -0.071816 0.209752 0.022 Uiso 1 1 calc R U . . .
C71 C 0.89005(13) 0.09784(10) 0.41319(9) 0.0156(3) Uani 1 1 d . . . . .
C72 C 0.98622(15) 0.22096(10) 0.33164(9) 0.0204(3) Uani 1 1 d . . . . .
H72 H 0.983217 0.191396 0.293876 0.025 Uiso 1 1 calc R U . . .
C73 C 0.47933(16) 0.09259(11) 0.11330(10) 0.0258(4) Uani 1 1 d . . . . .
H73A H 0.549962 0.114052 0.099275 0.039 Uiso 1 1 calc R U . . .
H73B H 0.443155 0.116764 0.078126 0.039 Uiso 1 1 calc R U . . .
H73C H 0.485359 0.034722 0.115593 0.039 Uiso 1 1 calc R U . . .
C74 C 0.34817(15) 0.33132(11) 0.13820(10) 0.0223(4) Uani 1 1 d . . . . .
H74 H 0.307410 0.363350 0.111120 0.027 Uiso 1 1 calc R U . . .
C75 C 0.80094(14) -0.01163(10) 0.16725(9) 0.0174(3) Uani 1 1 d . . . . .
C76 C 0.60685(15) 0.31954(10) 0.37799(9) 0.0204(3) Uani 1 1 d . . . . .
H76A H 0.583177 0.357097 0.412121 0.024 Uiso 1 1 calc R U . . .
H76B H 0.672765 0.292349 0.384625 0.024 Uiso 1 1 calc R U . . .
C77 C 0.75093(15) -0.05188(10) 0.13298(9) 0.0201(3) Uani 1 1 d . . . . .
H77 H 0.739010 -0.025526 0.089639 0.024 Uiso 1 1 calc R U . . .
C78 C 1.10211(15) 0.22292(12) 0.32927(11) 0.0281(4) Uani 1 1 d . . . . .
H78A H 1.107126 0.252392 0.365422 0.042 Uiso 1 1 calc R U . . .
H78B H 1.143159 0.249280 0.281956 0.042 Uiso 1 1 calc R U . . .
H78C H 1.130062 0.168343 0.338905 0.042 Uiso 1 1 calc R U . . .
C79 C 0.89739(15) -0.08741(11) 0.49286(10) 0.0234(4) Uani 1 1 d . . . . .
H79A H 0.951266 -0.076319 0.446440 0.035 Uiso 1 1 calc R U . . .
H79B H 0.873800 -0.141936 0.500925 0.035 Uiso 1 1 calc R U . . .
H79C H 0.927281 -0.081555 0.530549 0.035 Uiso 1 1 calc R U . . .
C80 C 1.10431(14) 0.39301(12) 0.04483(11) 0.0259(4) Uani 1 1 d . . . . .
H80A H 1.098546 0.441255 0.010585 0.039 Uiso 1 1 calc R U . . .
H80B H 1.170477 0.363800 0.025661 0.039 Uiso 1 1 calc R U . . .
H80C H 1.103569 0.407787 0.089891 0.039 Uiso 1 1 calc R U . . .
C81 C 0.70864(18) -0.21017(13) 0.38580(11) 0.0341(5) Uani 1 1 d . . . . .
H81A H 0.679248 -0.249608 0.368152 0.051 Uiso 1 1 calc R U . . .
H81B H 0.655922 -0.167234 0.397578 0.051 Uiso 1 1 calc R U . . .
H81C H 0.727816 -0.235775 0.428577 0.051 Uiso 1 1 calc R U . . .
C82 C 0.40499(14) 0.36593(10) 0.17155(9) 0.0184(3) Uani 1 1 d . . . . .
H82 H 0.400582 0.422222 0.167830 0.022 Uiso 1 1 calc R U . . .
C83 C 1.01915(16) 0.26467(11) 0.11108(11) 0.0289(4) Uani 1 1 d . . . . .
H83A H 1.016396 0.278990 0.156709 0.043 Uiso 1 1 calc R U . . .
H83B H 1.085962 0.235898 0.092559 0.043 Uiso 1 1 calc R U . . .
H83C H 0.960202 0.230633 0.118120 0.043 Uiso 1 1 calc R U . . .
C84 C 0.16922(18) 0.54717(14) 0.56369(10) 0.0340(5) Uani 1 1 d . . . . .
H84A H 0.234124 0.520382 0.571016 0.051 Uiso 1 1 calc R U . . .
H84B H 0.111715 0.538149 0.608511 0.051 Uiso 1 1 calc R U . . .
H84C H 0.180104 0.604463 0.548082 0.051 Uiso 1 1 calc R U . . .
C85 C 0.73227(19) 0.18465(14) 0.66012(12) 0.0360(5) Uani 1 1 d . . . . .
H85A H 0.668224 0.173588 0.649821 0.054 Uiso 1 1 calc R U . . .
H85B H 0.714264 0.220019 0.695492 0.054 Uiso 1 1 calc R U . . .
H85C H 0.763765 0.134584 0.678956 0.054 Uiso 1 1 calc R U . . .
C86 C 0.54766(17) 0.56065(13) 0.40445(12) 0.0328(5) Uani 1 1 d . . . . .
H86A H 0.508069 0.585984 0.445149 0.049 Uiso 1 1 calc R U . . .
H86B H 0.622289 0.573376 0.390686 0.049 Uiso 1 1 calc R U . . .
H86C H 0.540648 0.502794 0.417730 0.049 Uiso 1 1 calc R U . . .
C87 C 0.74573(19) -0.18477(12) 0.04748(11) 0.0313(4) Uani 1 1 d . . . . .
H87A H 0.760164 -0.132237 0.017328 0.047 Uiso 1 1 calc R U . . .
H87B H 0.714286 -0.217733 0.024793 0.047 Uiso 1 1 calc R U . . .
H87C H 0.811815 -0.210460 0.053664 0.047 Uiso 1 1 calc R U . . .
C88 C 0.50412(15) 0.59141(13) 0.34198(10) 0.0261(4) Uani 1 1 d . . . . .
H88 H 0.552229 0.570905 0.299361 0.031 Uiso 1 1 calc R U . . .
C89 C 0.88850(18) -0.24251(13) 0.31017(11) 0.0336(5) Uani 1 1 d . . . . .
H89A H 0.860505 -0.280298 0.289943 0.050 Uiso 1 1 calc R U . . .
H89B H 0.904322 -0.270105 0.353616 0.050 Uiso 1 1 calc R U . . .
H89C H 0.953174 -0.220259 0.275384 0.050 Uiso 1 1 calc R U . . .
C90 C 0.56512(19) -0.13603(13) 0.11169(14) 0.0375(5) Uani 1 1 d . . . . .
H90A H 0.514204 -0.134914 0.158793 0.056 Uiso 1 1 calc R U . . .
H90B H 0.537083 -0.166587 0.085181 0.056 Uiso 1 1 calc R U . . .
H90C H 0.577438 -0.081468 0.085465 0.056 Uiso 1 1 calc R U . . .
C91 C 0.95110(16) 0.05790(11) 0.07247(11) 0.0283(4) Uani 1 1 d . . . . .
H91A H 0.997582 0.018607 0.091955 0.042 Uiso 1 1 calc R U . . .
H91B H 0.986318 0.108826 0.053948 0.042 Uiso 1 1 calc R U . . .
H91C H 0.935084 0.039067 0.033786 0.042 Uiso 1 1 calc R U . . .
C92 C 0.90978(18) 0.24382(14) 0.60744(12) 0.0352(5) Uani 1 1 d . . . . .
H92A H 0.943894 0.194223 0.624706 0.053 Uiso 1 1 calc R U . . .
H92B H 0.890507 0.277803 0.643957 0.053 Uiso 1 1 calc R U . . .
H92C H 0.958608 0.271716 0.563771 0.053 Uiso 1 1 calc R U . . .
B1 B 0.52057(15) 0.25525(11) 0.39755(10) 0.0164(4) Uani 1 1 d . . . . .
C94 C 0.1329(2) 0.42321(13) 0.52807(12) 0.0414(6) Uani 1 1 d . . . . .
H94A H 0.201428 0.399308 0.530890 0.062 Uiso 1 1 calc R U . . .
H94B H 0.112286 0.402430 0.492076 0.062 Uiso 1 1 calc R U . . .
H94C H 0.079751 0.409891 0.574551 0.062 Uiso 1 1 calc R U . . .
C95 C 0.0184(2) 0.79495(16) 0.10679(14) 0.0478(6) Uani 1 1 d . . . . .
H95A H -0.030150 0.836618 0.127177 0.072 Uiso 1 1 calc R U . . .
H95B H -0.012070 0.742712 0.128411 0.072 Uiso 1 1 calc R U . . .
H95C H 0.030090 0.803621 0.055164 0.072 Uiso 1 1 calc R U . . .
C96 C 0.1213(2) 0.79782(14) 0.12145(14) 0.0435(6) Uani 1 1 d . . . . .
H96A H 0.109995 0.787568 0.173579 0.052 Uiso 1 1 calc R U . . .
H96B H 0.170552 0.755867 0.100787 0.052 Uiso 1 1 calc R U . . .
C97 C 0.2655(2) 0.87712(17) 0.10222(15) 0.0492(6) Uani 1 1 d . . . . .
H97A H 0.314148 0.834356 0.082503 0.059 Uiso 1 1 calc R U . . .
H97B H 0.257830 0.870611 0.153746 0.059 Uiso 1 1 calc R U . . .
C98 C 0.5058(2) 0.68236(17) 0.32543(16) 0.0588(8) Uani 1 1 d . . . . .
H98A H 0.474592 0.702190 0.286750 0.088 Uiso 1 1 calc R U . . .
H98B H 0.578905 0.699220 0.310858 0.088 Uiso 1 1 calc R U . . .
H98C H 0.465144 0.703971 0.368087 0.088 Uiso 1 1 calc R U . . .
C99 C 0.3080(3) 0.95674(18) 0.06482(16) 0.0574(8) Uani 1 1 d . . . . .
H99A H 0.316202 0.962264 0.013797 0.086 Uiso 1 1 calc R U . . .
H99B H 0.376776 0.961659 0.071581 0.086 Uiso 1 1 calc R U . . .
H99C H 0.259068 0.998600 0.084515 0.086 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
Ge2 C66 1.9447(17) . ?
Ge2 C55 1.9659(16) . ?
Ge2 C64 1.9884(17) . ?
Ge2 C33 1.9942(15) . ?
Ge1 C63 1.9451(17) . ?
Ge1 C15 1.9556(17) . ?
Ge1 C26 1.9943(16) . ?
Ge1 Cl2 2.1725(4) . ?
O1 C32 1.3983(18) . ?
O1 C42 1.402(2) . ?
O2 C96 1.398(3) . ?
O2 C97 1.429(3) . ?
C2 C20 1.384(2) . ?
C2 C7 1.386(2) . ?
C2 H2 0.9500 . ?
C3 C11 1.389(2) . ?
C3 C23 1.400(2) . ?
C3 H3 0.9500 . ?
C4 C15 1.538(2) . ?
C4 B1 1.573(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C75 1.409(2) . ?
C5 C35 1.411(2) . ?
C5 C29 1.504(2) . ?
C6 C70 1.381(3) . ?
C6 C45 1.382(2) . ?
C6 H6 0.9500 . ?
C7 C14 1.401(2) . ?
C7 H7 0.9500 . ?
C8 C31 1.397(2) . ?
C8 C9 1.417(2) . ?
C8 C18 1.526(2) . ?
C9 C23 1.411(2) . ?
C9 C14 1.511(2) . ?
C10 C13 1.520(2) . ?
C10 C27 1.523(2) . ?
C10 C61 1.539(2) . ?
C10 C73 1.548(2) . ?
C11 C31 1.395(2) . ?
C11 C40 1.522(2) . ?
C12 C30 1.529(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C42 1.396(2) . ?
C13 C53 1.398(2) . ?
C14 C33 1.420(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C49 1.405(2) . ?
C16 C28 1.413(2) . ?
C16 C48 1.502(2) . ?
C17 C25 1.387(3) . ?
C17 C41 1.389(3) . ?
C17 C65 1.520(2) . ?
C18 C69 1.533(2) . ?
C18 C44 1.533(2) . ?
C18 H18 1.0000 . ?
C19 C49 1.525(2) . ?
C19 C36 1.530(3) . ?
C19 C56 1.531(3) . ?
C19 H19 1.0000 . ?
C20 C48 1.397(2) . ?
C20 H20 0.9500 . ?
C21 C62 1.393(2) . ?
C21 C50 1.399(2) . ?
C21 H21 0.9500 . ?
C22 C55 1.542(2) . ?
C22 B1 1.578(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C37 1.518(2) . ?
C24 C37 1.538(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.397(2) . ?
C25 H25 0.9500 . ?
C26 C38 1.415(2) . ?
C26 C29 1.420(2) . ?
C27 C32 1.393(2) . ?
C27 C39 1.401(2) . ?
C28 C88 1.526(3) . ?
C29 C70 1.398(2) . ?
C30 C50 1.533(2) . ?
C30 C79 1.533(2) . ?
C30 H30 1.0000 . ?
C31 H31 0.9500 . ?
C32 C63 1.414(2) . ?
C33 C48 1.421(2) . ?
C34 C67 1.382(3) . ?
C34 C63 1.395(2) . ?
C34 H34 0.9500 . ?
C35 C58 1.394(2) . ?
C35 C68 1.528(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C54 1.537(2) . ?
C37 H37 1.0000 . ?
C38 C45 1.397(2) . ?
C38 C71 1.504(2) . ?
C39 C67 1.383(3) . ?
C39 H39 0.9500 . ?
C40 C83 1.527(2) . ?
C40 C80 1.529(3) . ?
C40 H40 1.0000 . ?
C41 C49 1.400(2) . ?
C41 H41 0.9500 . ?
C42 C64 1.418(2) . ?
C43 C57 1.397(2) . ?
C43 C71 1.407(2) . ?
C43 C72 1.525(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C46 C60 1.521(3) . ?
C46 C90 1.528(3) . ?
C46 C87 1.532(3) . ?
C46 H46 1.0000 . ?
C100 C59 1.527(2) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C50 C71 1.415(2) . ?
C51 C92 1.521(3) . ?
C51 C85 1.526(3) . ?
C51 C62 1.526(2) . ?
C51 H51 1.0000 . ?
C52 C72 1.533(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C74 1.379(2) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.393(2) . ?
C57 H57 0.9500 . ?
C58 C60 1.391(2) . ?
C58 H58 0.9500 . ?
C59 C75 1.523(2) . ?
C59 C91 1.534(2) . ?
C59 H59 1.0000 . ?
C60 C77 1.398(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C64 C82 1.399(2) . ?
C65 C84 1.514(3) . ?
C65 C94 1.534(3) . ?
C65 H65 1.0000 . ?
C66 C76 1.550(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67 0.9500 . ?
C68 C89 1.521(3) . ?
C68 C81 1.532(3) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C72 C78 1.534(3) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C82 1.385(3) . ?
C74 H74 0.9500 . ?
C75 C77 1.393(3) . ?
C76 B1 1.573(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C88 1.522(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C98 1.529(3) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.495(4) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C99 1.492(4) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 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
C66 Ge2 C55 101.83(7) . . ?
C66 Ge2 C64 123.79(7) . . ?
C55 Ge2 C64 99.52(7) . . ?
C66 Ge2 C33 109.00(7) . . ?
C55 Ge2 C33 119.53(6) . . ?
C64 Ge2 C33 104.09(6) . . ?
C63 Ge1 C15 105.98(7) . . ?
C63 Ge1 C26 116.30(7) . . ?
C15 Ge1 C26 117.18(7) . . ?
C63 Ge1 Cl2 107.43(5) . . ?
C15 Ge1 Cl2 111.54(5) . . ?
C26 Ge1 Cl2 97.93(5) . . ?
C32 O1 C42 119.03(13) . . ?
C96 O2 C97 112.2(2) . . ?
C20 C2 C7 119.23(15) . . ?
C20 C2 H2 120.4 . . ?
C7 C2 H2 120.4 . . ?
C11 C3 C23 122.78(15) . . ?
C11 C3 H3 118.6 . . ?
C23 C3 H3 118.6 . . ?
C15 C4 B1 118.66(14) . . ?
C15 C4 H4A 107.6 . . ?
B1 C4 H4A 107.6 . . ?
C15 C4 H4B 107.6 . . ?
B1 C4 H4B 107.6 . . ?
H4A C4 H4B 107.1 . . ?
C75 C5 C35 119.99(16) . . ?
C75 C5 C29 120.85(14) . . ?
C35 C5 C29 118.48(15) . . ?
C70 C6 C45 119.06(16) . . ?
C70 C6 H6 120.5 . . ?
C45 C6 H6 120.5 . . ?
C2 C7 C14 121.64(14) . . ?
C2 C7 H7 119.2 . . ?
C14 C7 H7 119.2 . . ?
C31 C8 C9 119.38(14) . . ?
C31 C8 C18 118.51(15) . . ?
C9 C8 C18 121.81(14) . . ?
C23 C9 C8 119.30(14) . . ?
C23 C9 C14 121.65(14) . . ?
C8 C9 C14 118.55(13) . . ?
C13 C10 C27 109.89(14) . . ?
C13 C10 C61 110.49(14) . . ?
C27 C10 C61 110.38(14) . . ?
C13 C10 C73 108.20(14) . . ?
C27 C10 C73 108.34(14) . . ?
C61 C10 C73 109.48(15) . . ?
C3 C11 C31 117.56(15) . . ?
C3 C11 C40 120.79(15) . . ?
C31 C11 C40 121.64(15) . . ?
C30 C12 H12A 109.5 . . ?
C30 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C30 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C42 C13 C53 118.81(15) . . ?
C42 C13 C10 122.74(15) . . ?
C53 C13 C10 118.41(15) . . ?
C7 C14 C33 119.48(14) . . ?
C7 C14 C9 115.65(13) . . ?
C33 C14 C9 124.62(13) . . ?
C4 C15 Ge1 113.18(12) . . ?
C4 C15 H15A 108.9 . . ?
Ge1 C15 H15A 108.9 . . ?
C4 C15 H15B 108.9 . . ?
Ge1 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C49 C16 C28 119.59(15) . . ?
C49 C16 C48 122.00(15) . . ?
C28 C16 C48 118.40(14) . . ?
C25 C17 C41 118.23(15) . . ?
C25 C17 C65 122.32(17) . . ?
C41 C17 C65 119.36(16) . . ?
C8 C18 C69 110.12(13) . . ?
C8 C18 C44 114.25(14) . . ?
C69 C18 C44 108.75(14) . . ?
C8 C18 H18 107.8 . . ?
C69 C18 H18 107.8 . . ?
C44 C18 H18 107.8 . . ?
C49 C19 C36 112.91(14) . . ?
C49 C19 C56 109.95(14) . . ?
C36 C19 C56 110.42(16) . . ?
C49 C19 H19 107.8 . . ?
C36 C19 H19 107.8 . . ?
C56 C19 H19 107.8 . . ?
C2 C20 C48 120.88(15) . . ?
C2 C20 H20 119.6 . . ?
C48 C20 H20 119.6 . . ?
C62 C21 C50 122.17(16) . . ?
C62 C21 H21 118.9 . . ?
C50 C21 H21 118.9 . . ?
C55 C22 B1 116.76(14) . . ?
C55 C22 H22A 108.1 . . ?
B1 C22 H22A 108.1 . . ?
C55 C22 H22B 108.1 . . ?
B1 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C3 C23 C9 118.85(15) . . ?
C3 C23 C37 119.29(14) . . ?
C9 C23 C37 121.71(14) . . ?
C37 C24 H24A 109.5 . . ?
C37 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C37 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C28 121.65(17) . . ?
C17 C25 H25 119.2 . . ?
C28 C25 H25 119.2 . . ?
C38 C26 C29 117.72(14) . . ?
C38 C26 Ge1 116.19(11) . . ?
C29 C26 Ge1 124.78(12) . . ?
C32 C27 C39 118.45(16) . . ?
C32 C27 C10 121.80(14) . . ?
C39 C27 C10 119.57(15) . . ?
C25 C28 C16 119.26(16) . . ?
C25 C28 C88 119.71(16) . . ?
C16 C28 C88 120.99(15) . . ?
C70 C29 C26 119.91(16) . . ?
C70 C29 C5 113.19(14) . . ?
C26 C29 C5 126.75(15) . . ?
C12 C30 C50 113.97(14) . . ?
C12 C30 C79 109.14(14) . . ?
C50 C30 C79 111.60(14) . . ?
C12 C30 H30 107.3 . . ?
C50 C30 H30 107.3 . . ?
C79 C30 H30 107.3 . . ?
C11 C31 C8 122.09(16) . . ?
C11 C31 H31 119.0 . . ?
C8 C31 H31 119.0 . . ?
C27 C32 O1 122.02(14) . . ?
C27 C32 C63 120.69(15) . . ?
O1 C32 C63 117.29(15) . . ?
C14 C33 C48 117.92(14) . . ?
C14 C33 Ge2 120.32(11) . . ?
C48 C33 Ge2 121.66(11) . . ?
C67 C34 C63 122.28(17) . . ?
C67 C34 H34 118.9 . . ?
C63 C34 H34 118.9 . . ?
C58 C35 C5 118.70(15) . . ?
C58 C35 C68 119.02(15) . . ?
C5 C35 C68 122.18(16) . . ?
C19 C36 H36A 109.5 . . ?
C19 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C19 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C23 C37 C54 112.77(14) . . ?
C23 C37 C24 110.49(14) . . ?
C54 C37 C24 109.80(14) . . ?
C23 C37 H37 107.9 . . ?
C54 C37 H37 107.9 . . ?
C24 C37 H37 107.9 . . ?
C45 C38 C26 120.25(15) . . ?
C45 C38 C71 115.90(15) . . ?
C26 C38 C71 123.80(14) . . ?
C67 C39 C27 121.75(17) . . ?
C67 C39 H39 119.1 . . ?
C27 C39 H39 119.1 . . ?
C11 C40 C83 111.30(14) . . ?
C11 C40 C80 112.83(14) . . ?
C83 C40 C80 110.10(16) . . ?
C11 C40 H40 107.4 . . ?
C83 C40 H40 107.4 . . ?
C80 C40 H40 107.4 . . ?
C17 C41 C49 122.17(16) . . ?
C17 C41 H41 118.9 . . ?
C49 C41 H41 118.9 . . ?
C13 C42 O1 121.41(14) . . ?
C13 C42 C64 121.54(15) . . ?
O1 C42 C64 117.04(14) . . ?
C57 C43 C71 118.47(15) . . ?
C57 C43 C72 118.77(15) . . ?
C71 C43 C72 122.74(15) . . ?
C18 C44 H44A 109.5 . . ?
C18 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C18 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C6 C45 C38 121.28(17) . . ?
C6 C45 H45 119.4 . . ?
C38 C45 H45 119.4 . . ?
C60 C46 C90 112.16(15) . . ?
C60 C46 C87 111.48(16) . . ?
C90 C46 C87 110.04(17) . . ?
C60 C46 H46 107.7 . . ?
C90 C46 H46 107.7 . . ?
C87 C46 H46 107.7 . . ?
C59 C100 H10A 109.5 . . ?
C59 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C59 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C20 C48 C33 120.44(14) . . ?
C20 C48 C16 117.74(14) . . ?
C33 C48 C16 121.57(14) . . ?
C41 C49 C16 118.79(16) . . ?
C41 C49 C19 119.00(15) . . ?
C16 C49 C19 122.20(14) . . ?
C21 C50 C71 118.67(15) . . ?
C21 C50 C30 120.32(15) . . ?
C71 C50 C30 121.01(15) . . ?
C92 C51 C85 109.91(18) . . ?
C92 C51 C62 111.20(16) . . ?
C85 C51 C62 114.06(16) . . ?
C92 C51 H51 107.1 . . ?
C85 C51 H51 107.1 . . ?
C62 C51 H51 107.1 . . ?
C72 C52 H52A 109.5 . . ?
C72 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C72 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C74 C53 C13 121.30(17) . . ?
C74 C53 H53 119.3 . . ?
C13 C53 H53 119.3 . . ?
C37 C54 H54A 109.5 . . ?
C37 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C37 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 C55 Ge2 105.51(10) . . ?
C22 C55 H55A 110.6 . . ?
Ge2 C55 H55A 110.6 . . ?
C22 C55 H55B 110.6 . . ?
Ge2 C55 H55B 110.6 . . ?
H55A C55 H55B 108.8 . . ?
C19 C56 H56A 109.5 . . ?
C19 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C19 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C43 122.67(16) . . ?
C62 C57 H57 118.7 . . ?
C43 C57 H57 118.7 . . ?
C60 C58 C35 122.48(16) . . ?
C60 C58 H58 118.8 . . ?
C35 C58 H58 118.8 . . ?
C75 C59 C100 113.66(15) . . ?
C75 C59 C91 109.60(14) . . ?
C100 C59 C91 110.28(15) . . ?
C75 C59 H59 107.7 . . ?
C100 C59 H59 107.7 . . ?
C91 C59 H59 107.7 . . ?
C58 C60 C77 117.72(16) . . ?
C58 C60 C46 120.48(16) . . ?
C77 C60 C46 121.73(16) . . ?
C10 C61 H61A 109.5 . . ?
C10 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C10 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C21 C62 C57 117.70(16) . . ?
C21 C62 C51 123.57(16) . . ?
C57 C62 C51 118.73(16) . . ?
C34 C63 C32 117.67(16) . . ?
C34 C63 Ge1 111.92(13) . . ?
C32 C63 Ge1 130.40(12) . . ?
C82 C64 C42 116.37(15) . . ?
C82 C64 Ge2 110.02(11) . . ?
C42 C64 Ge2 132.14(12) . . ?
C84 C65 C17 114.20(17) . . ?
C84 C65 C94 110.02(18) . . ?
C17 C65 C94 109.32(16) . . ?
C84 C65 H65 107.7 . . ?
C17 C65 H65 107.7 . . ?
C94 C65 H65 107.7 . . ?
C76 C66 Ge2 113.14(11) . . ?
C76 C66 H66A 109.0 . . ?
Ge2 C66 H66A 109.0 . . ?
C76 C66 H66B 109.0 . . ?
Ge2 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C34 C67 C39 118.47(16) . . ?
C34 C67 H67 120.8 . . ?
C39 C67 H67 120.8 . . ?
C89 C68 C35 110.79(15) . . ?
C89 C68 C81 109.18(16) . . ?
C35 C68 C81 113.71(16) . . ?
C89 C68 H68 107.6 . . ?
C35 C68 H68 107.6 . . ?
C81 C68 H68 107.6 . . ?
C18 C69 H69A 109.5 . . ?
C18 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C18 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C6 C70 C29 121.43(16) . . ?
C6 C70 H70 119.3 . . ?
C29 C70 H70 119.3 . . ?
C43 C71 C50 120.26(15) . . ?
C43 C71 C38 120.47(14) . . ?
C50 C71 C38 119.15(14) . . ?
C43 C72 C52 112.71(15) . . ?
C43 C72 C78 110.65(15) . . ?
C52 C72 C78 109.31(15) . . ?
C43 C72 H72 108.0 . . ?
C52 C72 H72 108.0 . . ?
C78 C72 H72 108.0 . . ?
C10 C73 H73A 109.5 . . ?
C10 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C10 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C53 C74 C82 118.75(17) . . ?
C53 C74 H74 120.6 . . ?
C82 C74 H74 120.6 . . ?
C77 C75 C5 119.05(15) . . ?
C77 C75 C59 120.62(15) . . ?
C5 C75 C59 120.00(16) . . ?
C66 C76 B1 115.74(15) . . ?
C66 C76 H76A 108.3 . . ?
B1 C76 H76A 108.3 . . ?
C66 C76 H76B 108.3 . . ?
B1 C76 H76B 108.3 . . ?
H76A C76 H76B 107.4 . . ?
C75 C77 C60 122.05(16) . . ?
C75 C77 H77 119.0 . . ?
C60 C77 H77 119.0 . . ?
C72 C78 H78A 109.5 . . ?
C72 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C72 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C30 C79 H79A 109.5 . . ?
C30 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C30 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C40 C80 H80A 109.5 . . ?
C40 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C40 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C68 C81 H81A 109.5 . . ?
C68 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C68 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C74 C82 C64 123.12(16) . . ?
C74 C82 H82 118.4 . . ?
C64 C82 H82 118.4 . . ?
C40 C83 H83A 109.5 . . ?
C40 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C40 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C65 C84 H84A 109.5 . . ?
C65 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C65 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C51 C85 H85A 109.5 . . ?
C51 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C51 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C88 C86 H86A 109.5 . . ?
C88 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C88 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C46 C87 H87A 109.5 . . ?
C46 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C46 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 C28 114.63(17) . . ?
C86 C88 C98 109.59(18) . . ?
C28 C88 C98 109.25(18) . . ?
C86 C88 H88 107.7 . . ?
C28 C88 H88 107.7 . . ?
C98 C88 H88 107.7 . . ?
C68 C89 H89A 109.5 . . ?
C68 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C68 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C46 C90 H90A 109.5 . . ?
C46 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C46 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C59 C91 H91A 109.5 . . ?
C59 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C59 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C51 C92 H92A 109.5 . . ?
C51 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C51 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C76 B1 C4 122.24(16) . . ?
C76 B1 C22 119.15(15) . . ?
C4 B1 C22 118.18(15) . . ?
C65 C94 H94A 109.5 . . ?
C65 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C65 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O2 C96 C95 110.1(2) . . ?
O2 C96 H96A 109.6 . . ?
C95 C96 H96A 109.6 . . ?
O2 C96 H96B 109.6 . . ?
C95 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?
O2 C97 C99 107.9(2) . . ?
O2 C97 H97A 110.1 . . ?
C99 C97 H97A 110.1 . . ?
O2 C97 H97B 110.1 . . ?
C99 C97 H97B 110.1 . . ?
H97A C97 H97B 108.4 . . ?
C88 C98 H98A 109.5 . . ?
C88 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C88 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

_refine_diff_density_max         1.317
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_RK343_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2418124'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen, Anorganische Chemie
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;


_vrf_PLAT910_RK343_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: Reflections effected by the beamstop were omitted
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H127 B Cl Ge2 O3'
_chemical_formula_weight         1568.50

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.1976(3)
_cell_length_b                   14.5282(3)
_cell_length_c                   22.8599(4)
_cell_angle_alpha                87.8450(10)
_cell_angle_beta                 74.4580(10)
_cell_angle_gamma                75.2490(10)
_cell_volume                     4390.70(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      25.97

_exptl_crystal_description       prims
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.764
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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            105316
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.956
_diffrn_reflns_theta_max         27.990
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             20982
_reflns_number_gt                15021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+7.4076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20982
_refine_ls_number_parameters     992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Ge2 Ge 0.14716(2) 0.31303(2) 0.21422(2) 0.01448(7) Uani 1 1 d . . . . .
Ge1 Ge 0.30330(2) 0.33629(2) 0.32226(2) 0.01848(8) Uani 1 1 d . . . . .
Cl1 Cl 0.27000(6) 0.49265(6) 0.31969(4) 0.02759(17) Uani 1 1 d . . . . .
O2 O 0.11451(14) 0.25586(13) 0.34537(8) 0.0156(4) Uani 1 1 d . . . . .
O1 O 0.34097(19) 0.44565(19) 0.17125(12) 0.0443(7) Uani 1 1 d . . . . .
O3 O 0.8442(2) 0.8659(2) 0.16892(15) 0.0647(10) Uani 1 1 d . . . . .
C5 C 0.6242(2) 0.2523(2) 0.29555(13) 0.0204(6) Uani 1 1 d . . . . .
H5 H 0.681232 0.274054 0.274024 0.024 Uiso 1 1 calc R U . . .
C6 C 0.0200(2) 0.28579(19) 0.33363(13) 0.0168(6) Uani 1 1 d . . . . .
C7 C -0.0160(2) 0.5224(2) 0.11795(12) 0.0178(6) Uani 1 1 d . . . . .
H7 H -0.045338 0.589168 0.120743 0.021 Uiso 1 1 calc R U . . .
C8 C -0.1632(2) 0.3516(2) 0.30939(14) 0.0224(6) Uani 1 1 d . . . . .
H8 H -0.226992 0.374430 0.300949 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2376(2) 0.1888(2) 0.18945(12) 0.0177(6) Uani 1 1 d . . . . .
H9 H 0.224527 0.134487 0.174481 0.021 Uiso 1 1 calc R U . . .
C10 C 0.0195(2) 0.31366(19) 0.27506(12) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.0816(2) 0.6652(2) 0.25745(13) 0.0194(6) Uani 1 1 d . . . . .
H11 H 0.049838 0.691161 0.297524 0.023 Uiso 1 1 calc R U . . .
C12 C 0.6394(2) 0.1631(2) 0.32012(14) 0.0260(7) Uani 1 1 d . . . . .
H12 H 0.705688 0.122715 0.313494 0.031 Uiso 1 1 calc R U . . .
C13 C -0.0667(2) 0.2908(2) 0.38118(13) 0.0204(6) Uani 1 1 d . . . . .
C14 C 0.0027(2) 0.3694(2) 0.07515(13) 0.0196(6) Uani 1 1 d . . . . .
H14 H -0.012490 0.331306 0.047779 0.024 Uiso 1 1 calc R U . . .
C15 C -0.0451(2) 0.4654(2) 0.08244(13) 0.0208(6) Uani 1 1 d . . . . .
H15 H -0.097252 0.491983 0.063357 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4872(2) 0.5792(2) 0.30221(14) 0.0243(6) Uani 1 1 d . . . . .
H16 H 0.465949 0.630357 0.331366 0.029 Uiso 1 1 calc R U . . .
C17 C -0.0750(2) 0.3458(2) 0.26336(13) 0.0182(6) Uani 1 1 d . . . . .
H17 H -0.078994 0.363850 0.223544 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1604(2) 0.6994(2) 0.22180(14) 0.0207(6) Uani 1 1 d . . . . .
C19 C 0.2039(2) 0.6618(2) 0.16316(13) 0.0205(6) Uani 1 1 d . . . . .
H19 H 0.257008 0.685298 0.137870 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1729(2) 0.59067(19) 0.13964(13) 0.0182(6) Uani 1 1 d . . . . .
C21 C 0.4225(2) 0.1296(2) 0.18012(13) 0.0217(6) Uani 1 1 d . . . . .
C22 C 0.0726(2) 0.32721(19) 0.10711(12) 0.0164(6) Uani 1 1 d . . . . .
C23 C 0.2332(2) 0.0369(2) 0.04879(14) 0.0248(7) Uani 1 1 d . . . . .
C24 C 0.1958(2) 0.7779(2) 0.24473(14) 0.0248(7) Uani 1 1 d . . . . .
H24 H 0.261045 0.781351 0.215350 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5276(2) 0.3112(2) 0.30141(12) 0.0164(6) Uani 1 1 d . . . . .
C26 C 0.1984(2) 0.3323(2) 0.39690(12) 0.0187(6) Uani 1 1 d . . . . .
C27 C 0.0941(2) 0.55483(19) 0.17739(12) 0.0152(5) Uani 1 1 d . . . . .
C28 C -0.1589(2) 0.3241(2) 0.36780(14) 0.0243(7) Uani 1 1 d . . . . .
H28 H -0.219787 0.328181 0.398832 0.029 Uiso 1 1 calc R U . . .
C29 C 0.0952(2) 0.3836(2) 0.14842(12) 0.0157(5) Uani 1 1 d . . . . .
C30 C 0.4894(2) 0.4873(2) 0.32222(13) 0.0180(6) Uani 1 1 d . . . . .
C31 C 0.6193(2) 0.3512(2) 0.16816(13) 0.0255(7) Uani 1 1 d . . . . .
H31 H 0.619319 0.288235 0.187384 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0557(2) 0.48385(19) 0.14970(12) 0.0156(5) Uani 1 1 d . . . . .
C33 C 0.1159(2) 0.2972(2) 0.39905(12) 0.0174(6) Uani 1 1 d . . . . .
C34 C 0.2641(3) 0.0325(2) 0.30992(14) 0.0269(7) Uani 1 1 d . . . . .
H34A H 0.243516 -0.019825 0.333897 0.040 Uiso 1 1 calc R U . . .
H34B H 0.284490 0.014386 0.266620 0.040 Uiso 1 1 calc R U . . .
H34C H 0.207208 0.089426 0.317822 0.040 Uiso 1 1 calc R U . . .
C35 C 0.0473(2) 0.59432(19) 0.23662(13) 0.0173(6) Uani 1 1 d . . . . .
C36 C 0.2573(2) 0.0596(2) 0.43850(13) 0.0210(6) Uani 1 1 d . . . . .
H36 H 0.222351 0.018026 0.427672 0.025 Uiso 1 1 calc R U . . .
C37 C 0.2787(2) 0.1110(2) 0.03289(13) 0.0234(6) Uani 1 1 d . . . . .
H37 H 0.345720 0.097665 0.007212 0.028 Uiso 1 1 calc R U . . .
C38 C 0.4416(2) 0.2778(2) 0.33221(12) 0.0175(6) Uani 1 1 d . . . . .
C39 C 0.5226(2) 0.4108(2) 0.27891(13) 0.0175(6) Uani 1 1 d . . . . .
C40 C 0.1197(3) 0.8739(2) 0.24516(16) 0.0302(7) Uani 1 1 d . . . . .
H40A H 0.109164 0.885080 0.204556 0.045 Uiso 1 1 calc R U . . .
H40B H 0.145840 0.924817 0.256673 0.045 Uiso 1 1 calc R U . . .
H40C H 0.055282 0.873448 0.274512 0.045 Uiso 1 1 calc R U . . .
C41 C 0.0331(2) 0.3063(2) 0.44978(13) 0.0199(6) Uani 1 1 d . . . . .
C42 C 0.0335(2) 0.3561(2) 0.50023(14) 0.0259(7) Uani 1 1 d . . . . .
H42 H -0.021980 0.364854 0.535468 0.031 Uiso 1 1 calc R U . . .
C43 C 0.4356(2) 0.0471(2) 0.14608(15) 0.0277(7) Uani 1 1 d . . . . .
H43 H 0.379731 0.035347 0.134977 0.033 Uiso 1 1 calc R U . . .
C44 C 0.3278(2) 0.0919(2) 0.39265(13) 0.0190(6) Uani 1 1 d . . . . .
C45 C 0.5572(2) 0.1335(2) 0.35441(14) 0.0246(7) Uani 1 1 d . . . . .
H45 H 0.567752 0.073657 0.373166 0.029 Uiso 1 1 calc R U . . .
C46 C 0.5560(2) 0.4341(2) 0.41241(14) 0.0273(7) Uani 1 1 d . . . . .
H46A H 0.595475 0.481825 0.404796 0.041 Uiso 1 1 calc R U . . .
H46B H 0.596934 0.374387 0.390545 0.041 Uiso 1 1 calc R U . . .
H46C H 0.536694 0.423109 0.456069 0.041 Uiso 1 1 calc R U . . .
C47 C 0.5596(2) 0.4287(2) 0.21721(13) 0.0223(6) Uani 1 1 d . . . . .
C48 C 0.1285(2) 0.2248(2) 0.09055(13) 0.0190(6) Uani 1 1 d . . . . .
C49 C 0.1359(2) 0.0569(2) 0.08672(14) 0.0242(7) Uani 1 1 d . . . . .
H49 H 0.104878 0.005984 0.098893 0.029 Uiso 1 1 calc R U . . .
C50 C 0.1152(3) 0.3934(2) 0.49942(14) 0.0308(7) Uani 1 1 d . . . . .
H50 H 0.114656 0.427644 0.534156 0.037 Uiso 1 1 calc R U . . .
C51 C 0.0859(3) 0.1280(3) 0.59180(16) 0.0372(8) Uani 1 1 d . . . . .
H51A H 0.121749 0.150309 0.617312 0.056 Uiso 1 1 calc R U . . .
H51B H 0.031445 0.102991 0.617557 0.056 Uiso 1 1 calc R U . . .
H51C H 0.057272 0.181181 0.568889 0.056 Uiso 1 1 calc R U . . .
C52 C 0.2367(2) 0.0862(2) 0.49898(13) 0.0212(6) Uani 1 1 d . . . . .
C53 C 0.3236(2) 0.1993(2) 0.19892(12) 0.0191(6) Uani 1 1 d . . . . .
C54 C 0.2905(2) 0.1454(2) 0.51401(14) 0.0256(7) Uani 1 1 d . . . . .
H54 H 0.278362 0.163070 0.555479 0.031 Uiso 1 1 calc R U . . .
C55 C 0.0812(2) 0.1505(2) 0.10791(13) 0.0215(6) Uani 1 1 d . . . . .
C56 C 0.2833(2) 0.2829(2) 0.03260(14) 0.0278(7) Uani 1 1 d . . . . .
H56 H 0.256436 0.333702 0.065505 0.033 Uiso 1 1 calc R U . . .
C57 C -0.0411(2) 0.5625(2) 0.27756(13) 0.0209(6) Uani 1 1 d . . . . .
H57 H -0.046311 0.504259 0.257939 0.025 Uiso 1 1 calc R U . . .
C58 C 0.5518(2) 0.5220(2) 0.19948(14) 0.0272(7) Uani 1 1 d . . . . .
H58 H 0.572480 0.533789 0.157412 0.033 Uiso 1 1 calc R U . . .
C59 C -0.0521(2) 0.2635(2) 0.44386(14) 0.0248(7) Uani 1 1 d . . . . .
C60 C 0.2156(3) 0.7584(2) 0.30701(17) 0.0360(8) Uani 1 1 d . . . . .
H60A H 0.152497 0.755842 0.337044 0.054 Uiso 1 1 calc R U . . .
H60B H 0.241292 0.809369 0.318793 0.054 Uiso 1 1 calc R U . . .
H60C H 0.265719 0.697297 0.305167 0.054 Uiso 1 1 calc R U . . .
C61 C 0.3528(2) 0.0538(2) 0.32773(13) 0.0227(6) Uani 1 1 d . . . . .
H61 H 0.375765 0.103461 0.300093 0.027 Uiso 1 1 calc R U . . .
C62 C 0.2297(2) 0.2045(2) 0.05323(13) 0.0209(6) Uani 1 1 d . . . . .
C63 C 0.2197(2) 0.5588(2) 0.07323(13) 0.0243(7) Uani 1 1 d . . . . .
H63 H 0.207905 0.494928 0.068136 0.029 Uiso 1 1 calc R U . . .
C64 C 0.2889(3) -0.0642(2) 0.02398(15) 0.0302(7) Uani 1 1 d . . . . .
H64 H 0.355419 -0.060933 -0.003981 0.036 Uiso 1 1 calc R U . . .
C65 C 0.4581(2) 0.1902(2) 0.36216(13) 0.0203(6) Uani 1 1 d . . . . .
C66 C 0.1965(2) 0.3813(2) 0.44895(14) 0.0273(7) Uani 1 1 d . . . . .
H66 H 0.251894 0.406336 0.449436 0.033 Uiso 1 1 calc R U . . .
C67 C 0.6120(2) 0.0002(3) 0.14474(15) 0.0326(8) Uani 1 1 d . . . . .
H67 H 0.676155 -0.044476 0.133244 0.039 Uiso 1 1 calc R U . . .
C68 C 0.1598(2) 0.0493(2) 0.54757(14) 0.0256(7) Uani 1 1 d . . . . .
H68 H 0.119596 0.021412 0.526580 0.031 Uiso 1 1 calc R U . . .
C69 C 0.3640(3) 0.3080(3) 0.54398(16) 0.0400(9) Uani 1 1 d . . . . .
H69A H 0.305413 0.349259 0.532989 0.060 Uiso 1 1 calc R U . . .
H69B H 0.406995 0.346892 0.551504 0.060 Uiso 1 1 calc R U . . .
H69C H 0.340814 0.274209 0.580789 0.060 Uiso 1 1 calc R U . . .
C70 C 0.5107(3) 0.7006(2) 0.22093(17) 0.0361(8) Uani 1 1 d . . . . .
H70 H 0.455914 0.743656 0.252365 0.043 Uiso 1 1 calc R U . . .
C71 C 0.3225(2) 0.3826(2) 0.19885(14) 0.0274(7) Uani 1 1 d . . . . .
C72 C 0.3896(2) 0.5573(2) 0.42925(14) 0.0272(7) Uani 1 1 d . . . . .
H72A H 0.426089 0.606335 0.428617 0.041 Uiso 1 1 calc R U . . .
H72B H 0.366145 0.538243 0.471144 0.041 Uiso 1 1 calc R U . . .
H72C H 0.331347 0.582685 0.412870 0.041 Uiso 1 1 calc R U . . .
C73 C 0.5769(3) 0.3526(3) 0.11299(15) 0.0381(9) Uani 1 1 d . . . . .
H73A H 0.512546 0.334653 0.125295 0.057 Uiso 1 1 calc R U . . .
H73B H 0.625095 0.307276 0.081567 0.057 Uiso 1 1 calc R U . . .
H73C H 0.566030 0.416766 0.096844 0.057 Uiso 1 1 calc R U . . .
C74 C 0.3615(2) 0.1794(2) 0.47043(14) 0.0240(6) Uani 1 1 d . . . . .
C75 C 0.4246(3) 0.2356(3) 0.49180(15) 0.0362(9) Uani 1 1 d . . . . .
H75 H 0.454759 0.271332 0.456524 0.043 Uiso 1 1 calc R U . . .
C76 C 0.5288(3) -0.0173(3) 0.12848(16) 0.0347(8) Uani 1 1 d . . . . .
H76 H 0.537043 -0.073217 0.105465 0.042 Uiso 1 1 calc R U . . .
C77 C -0.0257(3) 0.1153(2) 0.20932(17) 0.0356(8) Uani 1 1 d . . . . .
H77A H -0.003197 0.046209 0.201665 0.053 Uiso 1 1 calc R U . . .
H77B H -0.094396 0.131959 0.236403 0.053 Uiso 1 1 calc R U . . .
H77C H 0.020022 0.135728 0.228441 0.053 Uiso 1 1 calc R U . . .
C78 C -0.0250(2) 0.1656(2) 0.14885(15) 0.0261(7) Uani 1 1 d . . . . .
H78 H -0.053247 0.235430 0.158194 0.031 Uiso 1 1 calc R U . . .
C79 C 0.5070(2) 0.1457(2) 0.19481(14) 0.0259(7) Uani 1 1 d . . . . .
H79 H 0.500077 0.201732 0.217366 0.031 Uiso 1 1 calc R U . . .
C80 C 0.5151(2) 0.5987(2) 0.24062(15) 0.0281(7) Uani 1 1 d . . . . .
C81 C 0.3780(2) 0.1549(2) 0.40868(13) 0.0199(6) Uani 1 1 d . . . . .
C82 C 0.4605(2) 0.4702(2) 0.39020(12) 0.0189(6) Uani 1 1 d . . . . .
H82 H 0.424258 0.418445 0.396430 0.023 Uiso 1 1 calc R U . . .
C83 C 0.3982(3) 0.2512(3) 0.02259(16) 0.0336(8) Uani 1 1 d . . . . .
H83A H 0.413609 0.219108 0.058660 0.050 Uiso 1 1 calc R U . . .
H83B H 0.426155 0.306944 0.015485 0.050 Uiso 1 1 calc R U . . .
H83C H 0.428252 0.207083 -0.012770 0.050 Uiso 1 1 calc R U . . .
C84 C -0.1488(2) 0.3000(3) 0.49468(15) 0.0364(9) Uani 1 1 d . . . . .
H84A H -0.135645 0.281961 0.534028 0.055 Uiso 1 1 calc R U . . .
H84B H -0.201741 0.271908 0.488985 0.055 Uiso 1 1 calc R U . . .
H84C H -0.171131 0.369527 0.493600 0.055 Uiso 1 1 calc R U . . .
C85 C 0.1672(3) 0.6273(3) 0.03247(15) 0.0353(8) Uani 1 1 d . . . . .
H85A H 0.094690 0.630765 0.044591 0.053 Uiso 1 1 calc R U . . .
H85B H 0.195919 0.604285 -0.009919 0.053 Uiso 1 1 calc R U . . .
H85C H 0.177265 0.690747 0.036644 0.053 Uiso 1 1 calc R U . . .
C86 C 0.6002(3) 0.0809(3) 0.17682(15) 0.0334(8) Uani 1 1 d . . . . .
H86 H 0.656583 0.093008 0.187047 0.040 Uiso 1 1 calc R U . . .
C87 C 0.2587(3) 0.3282(3) -0.02470(17) 0.0424(9) Uani 1 1 d . . . . .
H87A H 0.291756 0.380293 -0.036001 0.064 Uiso 1 1 calc R U . . .
H87B H 0.185395 0.353256 -0.016935 0.064 Uiso 1 1 calc R U . . .
H87C H 0.283192 0.280134 -0.057929 0.064 Uiso 1 1 calc R U . . .
C88 C -0.0177(3) 0.1538(2) 0.44534(16) 0.0328(8) Uani 1 1 d . . . . .
H88A H 0.045418 0.130396 0.413554 0.049 Uiso 1 1 calc R U . . .
H88B H -0.069998 0.126142 0.438285 0.049 Uiso 1 1 calc R U . . .
H88C H -0.006608 0.135260 0.485112 0.049 Uiso 1 1 calc R U . . .
C89 C 0.7294(2) 0.3589(2) 0.14845(16) 0.0325(8) Uani 1 1 d . . . . .
H89A H 0.731571 0.421415 0.131272 0.049 Uiso 1 1 calc R U . . .
H89B H 0.769761 0.308840 0.117747 0.049 Uiso 1 1 calc R U . . .
H89C H 0.757147 0.351379 0.183773 0.049 Uiso 1 1 calc R U . . .
C90 C 0.4405(3) -0.0362(3) 0.31624(17) 0.0387(9) Uani 1 1 d . . . . .
H90A H 0.499660 -0.021735 0.324432 0.058 Uiso 1 1 calc R U . . .
H90B H 0.457379 -0.058249 0.273817 0.058 Uiso 1 1 calc R U . . .
H90C H 0.420661 -0.086070 0.343113 0.058 Uiso 1 1 calc R U . . .
C91 C 0.3339(3) 0.5489(3) 0.05048(16) 0.0429(9) Uani 1 1 d . . . . .
H91A H 0.347194 0.611890 0.050417 0.064 Uiso 1 1 calc R U . . .
H91B H 0.359113 0.520892 0.009141 0.064 Uiso 1 1 calc R U . . .
H91C H 0.368369 0.507638 0.077365 0.064 Uiso 1 1 calc R U . . .
C92 C 0.2135(3) -0.0304(3) 0.58207(16) 0.0344(8) Uani 1 1 d . . . . .
H92A H 0.255522 -0.082948 0.553597 0.052 Uiso 1 1 calc R U . . .
H92B H 0.163037 -0.053349 0.613153 0.052 Uiso 1 1 calc R U . . .
H92C H 0.256210 -0.005795 0.601535 0.052 Uiso 1 1 calc R U . . .
C93 C 0.3111(3) -0.1309(2) 0.07390(18) 0.0449(10) Uani 1 1 d . . . . .
H93A H 0.347556 -0.104219 0.097009 0.067 Uiso 1 1 calc R U . . .
H93B H 0.352707 -0.193051 0.055884 0.067 Uiso 1 1 calc R U . . .
H93C H 0.247462 -0.138476 0.101121 0.067 Uiso 1 1 calc R U . . .
C94 C 0.4852(3) 0.7196(3) 0.16024(19) 0.0447(10) Uani 1 1 d . . . . .
H94A H 0.544078 0.689174 0.127285 0.067 Uiso 1 1 calc R U . . .
H94B H 0.467082 0.788430 0.154463 0.067 Uiso 1 1 calc R U . . .
H94C H 0.428184 0.693490 0.159923 0.067 Uiso 1 1 calc R U . . .
C95 C -0.0249(3) 0.5351(3) 0.33981(14) 0.0329(8) Uani 1 1 d . . . . .
H95A H 0.040799 0.489071 0.334777 0.049 Uiso 1 1 calc R U . . .
H95B H -0.078655 0.506544 0.362707 0.049 Uiso 1 1 calc R U . . .
H95C H -0.026282 0.592114 0.361961 0.049 Uiso 1 1 calc R U . . .
C96 C 0.2327(3) -0.1026(3) -0.01320(18) 0.0412(9) Uani 1 1 d . . . . .
H96A H 0.274287 -0.164066 -0.032398 0.062 Uiso 1 1 calc R U . . .
H96B H 0.218589 -0.057556 -0.044643 0.062 Uiso 1 1 calc R U . . .
H96C H 0.168939 -0.111046 0.013391 0.062 Uiso 1 1 calc R U . . .
C97 C -0.1408(3) 0.6377(3) 0.28389(19) 0.0415(9) Uani 1 1 d . . . . .
H97A H -0.139081 0.695115 0.304400 0.062 Uiso 1 1 calc R U . . .
H97B H -0.196726 0.612845 0.307848 0.062 Uiso 1 1 calc R U . . .
H97C H -0.150421 0.653587 0.243496 0.062 Uiso 1 1 calc R U . . .
C98 C -0.0938(3) 0.1319(2) 0.1174(2) 0.0401(9) Uani 1 1 d . . . . .
H98A H -0.097748 0.168440 0.080850 0.060 Uiso 1 1 calc R U . . .
H98B H -0.161545 0.141579 0.145229 0.060 Uiso 1 1 calc R U . . .
H98C H -0.065876 0.064044 0.106037 0.060 Uiso 1 1 calc R U . . .
C99 C 0.6098(3) 0.7245(3) 0.2194(2) 0.0551(12) Uani 1 1 d . . . . .
H99A H 0.621815 0.716325 0.259767 0.083 Uiso 1 1 calc R U . . .
H99B H 0.605726 0.790730 0.207690 0.083 Uiso 1 1 calc R U . . .
H99C H 0.665410 0.682014 0.189816 0.083 Uiso 1 1 calc R U . . .
C100 C 0.8444(4) 0.8832(3) 0.2292(2) 0.0564(12) Uani 1 1 d . . . . .
H10A H 0.868670 0.940917 0.230935 0.068 Uiso 1 1 calc R U . . .
H10B H 0.891914 0.828884 0.241977 0.068 Uiso 1 1 calc R U . . .
C101 C 0.7442(4) 0.8964(3) 0.2715(2) 0.0587(12) Uani 1 1 d . . . . .
H10C H 0.696459 0.949156 0.258495 0.088 Uiso 1 1 calc R U . . .
H10D H 0.747140 0.910971 0.312348 0.088 Uiso 1 1 calc R U . . .
H10E H 0.721632 0.837914 0.271911 0.088 Uiso 1 1 calc R U . . .
C102 C 0.9376(3) 0.8386(3) 0.1263(2) 0.0576(12) Uani 1 1 d . . . . .
H10F H 0.976358 0.776830 0.137438 0.069 Uiso 1 1 calc R U . . .
H10G H 0.976171 0.886439 0.126774 0.069 Uiso 1 1 calc R U . . .
C103 C 0.5112(3) 0.1672(4) 0.5110(2) 0.0616(13) Uani 1 1 d . . . . .
H10H H 0.483661 0.130905 0.545491 0.092 Uiso 1 1 calc R U . . .
H10I H 0.552924 0.203526 0.523003 0.092 Uiso 1 1 calc R U . . .
H10J H 0.552703 0.123305 0.476980 0.092 Uiso 1 1 calc R U . . .
B1 B 0.2907(3) 0.3036(3) 0.23599(16) 0.0233(7) Uani 1 1 d . . . . .
C105 C 0.9268(4) 0.8297(4) 0.0655(2) 0.0835(19) Uani 1 1 d . . . . .
H10K H 0.896395 0.776816 0.063507 0.125 Uiso 1 1 calc R U . . .
H10L H 0.993441 0.817366 0.036093 0.125 Uiso 1 1 calc R U . . .
H10M H 0.883237 0.888940 0.055732 0.125 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
Ge2 C9 1.932(3) . ?
Ge2 C10 1.965(3) . ?
Ge2 C29 1.988(3) . ?
Ge2 B1 2.194(3) . ?
Ge1 C26 1.951(3) . ?
Ge1 C38 2.001(3) . ?
Ge1 B1 2.109(3) . ?
Ge1 Cl1 2.2012(8) . ?
O2 C33 1.394(3) . ?
O2 C6 1.396(3) . ?
O1 C71 1.139(4) . ?
O3 C102 1.391(5) . ?
O3 C100 1.412(5) . ?
C5 C12 1.381(4) . ?
C5 C25 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.386(4) . ?
C6 C13 1.395(4) . ?
C7 C15 1.386(4) . ?
C7 C32 1.396(4) . ?
C7 H7 0.9500 . ?
C8 C17 1.389(4) . ?
C8 C28 1.392(4) . ?
C8 H8 0.9500 . ?
C9 C53 1.342(4) . ?
C9 H9 0.9500 . ?
C10 C17 1.398(4) . ?
C11 C18 1.388(4) . ?
C11 C35 1.394(4) . ?
C11 H11 0.9500 . ?
C12 C45 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C28 1.386(4) . ?
C13 C59 1.526(4) . ?
C14 C15 1.382(4) . ?
C14 C22 1.393(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C30 1.391(4) . ?
C16 C80 1.396(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.384(4) . ?
C18 C24 1.518(4) . ?
C19 C20 1.396(4) . ?
C19 H19 0.9500 . ?
C20 C27 1.419(4) . ?
C20 C63 1.522(4) . ?
C21 C43 1.398(4) . ?
C21 C79 1.404(4) . ?
C21 C53 1.473(4) . ?
C22 C29 1.421(4) . ?
C22 C48 1.505(4) . ?
C23 C37 1.381(4) . ?
C23 C49 1.384(4) . ?
C23 C64 1.529(4) . ?
C24 C60 1.527(5) . ?
C24 C40 1.530(4) . ?
C24 H24 1.0000 . ?
C25 C38 1.427(4) . ?
C25 C39 1.509(4) . ?
C26 C33 1.381(4) . ?
C26 C66 1.399(4) . ?
C27 C35 1.409(4) . ?
C27 C32 1.511(4) . ?
C28 H28 0.9500 . ?
C29 C32 1.419(4) . ?
C30 C39 1.415(4) . ?
C30 C82 1.525(4) . ?
C31 C47 1.531(4) . ?
C31 C73 1.533(4) . ?
C31 C89 1.539(4) . ?
C31 H31 1.0000 . ?
C33 C41 1.395(4) . ?
C34 C61 1.527(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C57 1.516(4) . ?
C36 C52 1.383(4) . ?
C36 C44 1.400(4) . ?
C36 H36 0.9500 . ?
C37 C62 1.393(4) . ?
C37 H37 0.9500 . ?
C38 C65 1.419(4) . ?
C39 C47 1.406(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.387(4) . ?
C41 C59 1.531(4) . ?
C42 C50 1.395(4) . ?
C42 H42 0.9500 . ?
C43 C76 1.379(4) . ?
C43 H43 0.9500 . ?
C44 C81 1.407(4) . ?
C44 C61 1.521(4) . ?
C45 C65 1.406(4) . ?
C45 H45 0.9500 . ?
C46 C82 1.536(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C58 1.385(4) . ?
C48 C55 1.402(4) . ?
C48 C62 1.423(4) . ?
C49 C55 1.414(4) . ?
C49 H49 0.9500 . ?
C50 C66 1.376(4) . ?
C50 H50 0.9500 . ?
C51 C68 1.529(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.393(4) . ?
C52 C68 1.522(4) . ?
C53 B1 1.660(5) . ?
C54 C74 1.390(4) . ?
C54 H54 0.9500 . ?
C55 C78 1.513(4) . ?
C56 C62 1.520(4) . ?
C56 C87 1.528(5) . ?
C56 C83 1.533(5) . ?
C56 H56 1.0000 . ?
C57 C95 1.524(4) . ?
C57 C97 1.528(5) . ?
C57 H57 1.0000 . ?
C58 C80 1.385(5) . ?
C58 H58 0.9500 . ?
C59 C84 1.529(4) . ?
C59 C88 1.546(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C90 1.533(5) . ?
C61 H61 1.0000 . ?
C63 C85 1.530(4) . ?
C63 C91 1.534(5) . ?
C63 H63 1.0000 . ?
C64 C93 1.514(5) . ?
C64 C96 1.515(5) . ?
C64 H64 1.0000 . ?
C65 C81 1.514(4) . ?
C66 H66 0.9500 . ?
C67 C86 1.356(5) . ?
C67 C76 1.412(5) . ?
C67 H67 0.9500 . ?
C68 C92 1.532(4) . ?
C68 H68 1.0000 . ?
C69 C75 1.534(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C80 1.521(4) . ?
C70 C99 1.523(5) . ?
C70 C94 1.524(5) . ?
C70 H70 1.0000 . ?
C71 B1 1.492(5) . ?
C72 C82 1.538(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C81 1.411(4) . ?
C74 C75 1.531(4) . ?
C75 C103 1.526(6) . ?
C75 H75 1.0000 . ?
C76 H76 0.9500 . ?
C77 C78 1.538(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C98 1.535(4) . ?
C78 H78 1.0000 . ?
C79 C86 1.381(5) . ?
C79 H79 0.9500 . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.460(6) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 C105 1.454(6) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 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
C9 Ge2 C10 115.53(12) . . ?
C9 Ge2 C29 114.57(11) . . ?
C10 Ge2 C29 100.49(11) . . ?
C9 Ge2 B1 70.29(13) . . ?
C10 Ge2 B1 124.21(12) . . ?
C29 Ge2 B1 128.68(12) . . ?
C26 Ge1 C38 111.67(11) . . ?
C26 Ge1 B1 122.48(12) . . ?
C38 Ge1 B1 112.07(12) . . ?
C26 Ge1 Cl1 95.72(9) . . ?
C38 Ge1 Cl1 112.29(8) . . ?
B1 Ge1 Cl1 100.40(10) . . ?
C33 O2 C6 111.9(2) . . ?
C102 O3 C100 117.2(3) . . ?
C12 C5 C25 121.9(3) . . ?
C12 C5 H5 119.1 . . ?
C25 C5 H5 119.1 . . ?
C10 C6 C13 124.4(3) . . ?
C10 C6 O2 116.5(2) . . ?
C13 C6 O2 119.1(2) . . ?
C15 C7 C32 121.4(3) . . ?
C15 C7 H7 119.3 . . ?
C32 C7 H7 119.3 . . ?
C17 C8 C28 120.5(3) . . ?
C17 C8 H8 119.8 . . ?
C28 C8 H8 119.8 . . ?
C53 C9 Ge2 101.8(2) . . ?
C53 C9 H9 129.1 . . ?
Ge2 C9 H9 129.1 . . ?
C6 C10 C17 116.8(3) . . ?
C6 C10 Ge2 120.0(2) . . ?
C17 C10 Ge2 123.1(2) . . ?
C18 C11 C35 122.4(3) . . ?
C18 C11 H11 118.8 . . ?
C35 C11 H11 118.8 . . ?
C45 C12 C5 119.2(3) . . ?
C45 C12 H12 120.4 . . ?
C5 C12 H12 120.4 . . ?
C28 C13 C6 117.0(3) . . ?
C28 C13 C59 125.7(3) . . ?
C6 C13 C59 117.3(2) . . ?
C15 C14 C22 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C22 C14 H14 119.3 . . ?
C14 C15 C7 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C7 C15 H15 120.4 . . ?
C30 C16 C80 122.0(3) . . ?
C30 C16 H16 119.0 . . ?
C80 C16 H16 119.0 . . ?
C8 C17 C10 120.6(3) . . ?
C8 C17 H17 119.7 . . ?
C10 C17 H17 119.7 . . ?
C19 C18 C11 117.5(3) . . ?
C19 C18 C24 120.6(3) . . ?
C11 C18 C24 121.8(3) . . ?
C18 C19 C20 122.7(3) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C27 118.8(3) . . ?
C19 C20 C63 119.0(3) . . ?
C27 C20 C63 122.0(2) . . ?
C43 C21 C79 118.2(3) . . ?
C43 C21 C53 121.2(3) . . ?
C79 C21 C53 120.5(3) . . ?
C14 C22 C29 119.6(2) . . ?
C14 C22 C48 116.8(2) . . ?
C29 C22 C48 123.3(2) . . ?
C37 C23 C49 118.5(3) . . ?
C37 C23 C64 120.4(3) . . ?
C49 C23 C64 121.2(3) . . ?
C18 C24 C60 112.7(3) . . ?
C18 C24 C40 110.1(2) . . ?
C60 C24 C40 111.2(3) . . ?
C18 C24 H24 107.5 . . ?
C60 C24 H24 107.5 . . ?
C40 C24 H24 107.5 . . ?
C5 C25 C38 119.3(3) . . ?
C5 C25 C39 116.0(2) . . ?
C38 C25 C39 124.4(2) . . ?
C33 C26 C66 117.0(3) . . ?
C33 C26 Ge1 123.3(2) . . ?
C66 C26 Ge1 118.8(2) . . ?
C35 C27 C20 119.0(2) . . ?
C35 C27 C32 122.4(2) . . ?
C20 C27 C32 118.1(2) . . ?
C13 C28 C8 120.7(3) . . ?
C13 C28 H28 119.6 . . ?
C8 C28 H28 119.6 . . ?
C32 C29 C22 118.3(2) . . ?
C32 C29 Ge2 124.13(19) . . ?
C22 C29 Ge2 115.4(2) . . ?
C16 C30 C39 119.1(3) . . ?
C16 C30 C82 119.6(3) . . ?
C39 C30 C82 121.3(3) . . ?
C47 C31 C73 115.4(3) . . ?
C47 C31 C89 107.9(3) . . ?
C73 C31 C89 110.9(3) . . ?
C47 C31 H31 107.5 . . ?
C73 C31 H31 107.5 . . ?
C89 C31 H31 107.5 . . ?
C7 C32 C29 119.3(2) . . ?
C7 C32 C27 115.8(2) . . ?
C29 C32 C27 124.5(2) . . ?
C26 C33 O2 116.5(2) . . ?
C26 C33 C41 124.1(3) . . ?
O2 C33 C41 119.3(2) . . ?
C61 C34 H34A 109.5 . . ?
C61 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C61 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C35 C27 119.4(3) . . ?
C11 C35 C57 119.4(3) . . ?
C27 C35 C57 121.2(2) . . ?
C52 C36 C44 122.3(3) . . ?
C52 C36 H36 118.8 . . ?
C44 C36 H36 118.8 . . ?
C23 C37 C62 122.2(3) . . ?
C23 C37 H37 118.9 . . ?
C62 C37 H37 118.9 . . ?
C65 C38 C25 118.2(3) . . ?
C65 C38 Ge1 118.4(2) . . ?
C25 C38 Ge1 122.5(2) . . ?
C47 C39 C30 119.2(3) . . ?
C47 C39 C25 122.0(3) . . ?
C30 C39 C25 118.4(2) . . ?
C24 C40 H40A 109.5 . . ?
C24 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C24 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C33 117.2(3) . . ?
C42 C41 C59 125.8(3) . . ?
C33 C41 C59 117.0(3) . . ?
C41 C42 C50 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C50 C42 H42 119.9 . . ?
C76 C43 C21 120.6(3) . . ?
C76 C43 H43 119.7 . . ?
C21 C43 H43 119.7 . . ?
C36 C44 C81 118.7(3) . . ?
C36 C44 C61 119.6(3) . . ?
C81 C44 C61 121.6(3) . . ?
C12 C45 C65 121.3(3) . . ?
C12 C45 H45 119.4 . . ?
C65 C45 H45 119.4 . . ?
C82 C46 H46A 109.5 . . ?
C82 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C82 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C58 C47 C39 119.1(3) . . ?
C58 C47 C31 116.3(3) . . ?
C39 C47 C31 124.2(3) . . ?
C55 C48 C62 119.8(3) . . ?
C55 C48 C22 121.5(3) . . ?
C62 C48 C22 118.5(3) . . ?
C23 C49 C55 122.1(3) . . ?
C23 C49 H49 118.9 . . ?
C55 C49 H49 118.9 . . ?
C66 C50 C42 120.8(3) . . ?
C66 C50 H50 119.6 . . ?
C42 C50 H50 119.6 . . ?
C68 C51 H51A 109.5 . . ?
C68 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C68 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C36 C52 C54 117.9(3) . . ?
C36 C52 C68 120.8(3) . . ?
C54 C52 C68 121.3(3) . . ?
C9 C53 C21 125.1(3) . . ?
C9 C53 B1 104.7(2) . . ?
C21 C53 B1 130.2(2) . . ?
C74 C54 C52 122.3(3) . . ?
C74 C54 H54 118.9 . . ?
C52 C54 H54 118.9 . . ?
C48 C55 C49 118.4(3) . . ?
C48 C55 C78 123.2(3) . . ?
C49 C55 C78 118.4(3) . . ?
C62 C56 C87 111.1(3) . . ?
C62 C56 C83 114.2(3) . . ?
C87 C56 C83 109.8(3) . . ?
C62 C56 H56 107.1 . . ?
C87 C56 H56 107.1 . . ?
C83 C56 H56 107.1 . . ?
C35 C57 C95 112.0(2) . . ?
C35 C57 C97 111.6(3) . . ?
C95 C57 C97 110.7(3) . . ?
C35 C57 H57 107.4 . . ?
C95 C57 H57 107.4 . . ?
C97 C57 H57 107.4 . . ?
C80 C58 C47 122.7(3) . . ?
C80 C58 H58 118.7 . . ?
C47 C58 H58 118.7 . . ?
C13 C59 C84 112.3(3) . . ?
C13 C59 C41 105.2(2) . . ?
C84 C59 C41 111.9(3) . . ?
C13 C59 C88 108.6(3) . . ?
C84 C59 C88 109.3(3) . . ?
C41 C59 C88 109.4(2) . . ?
C24 C60 H60A 109.5 . . ?
C24 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C24 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C44 C61 C34 114.6(3) . . ?
C44 C61 C90 110.6(3) . . ?
C34 C61 C90 109.0(3) . . ?
C44 C61 H61 107.5 . . ?
C34 C61 H61 107.5 . . ?
C90 C61 H61 107.5 . . ?
C37 C62 C48 119.0(3) . . ?
C37 C62 C56 119.4(3) . . ?
C48 C62 C56 121.6(3) . . ?
C20 C63 C85 110.4(3) . . ?
C20 C63 C91 114.9(3) . . ?
C85 C63 C91 108.5(3) . . ?
C20 C63 H63 107.6 . . ?
C85 C63 H63 107.6 . . ?
C91 C63 H63 107.6 . . ?
C93 C64 C96 111.4(3) . . ?
C93 C64 C23 111.9(3) . . ?
C96 C64 C23 111.7(3) . . ?
C93 C64 H64 107.2 . . ?
C96 C64 H64 107.2 . . ?
C23 C64 H64 107.2 . . ?
C45 C65 C38 119.6(3) . . ?
C45 C65 C81 114.6(3) . . ?
C38 C65 C81 125.5(3) . . ?
C50 C66 C26 120.7(3) . . ?
C50 C66 H66 119.7 . . ?
C26 C66 H66 119.7 . . ?
C86 C67 C76 119.8(3) . . ?
C86 C67 H67 120.1 . . ?
C76 C67 H67 120.1 . . ?
C52 C68 C51 112.8(3) . . ?
C52 C68 C92 110.5(3) . . ?
C51 C68 C92 110.5(3) . . ?
C52 C68 H68 107.6 . . ?
C51 C68 H68 107.6 . . ?
C92 C68 H68 107.6 . . ?
C75 C69 H69A 109.5 . . ?
C75 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C75 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C80 C70 C99 110.0(3) . . ?
C80 C70 C94 112.8(3) . . ?
C99 C70 C94 111.1(3) . . ?
C80 C70 H70 107.6 . . ?
C99 C70 H70 107.6 . . ?
C94 C70 H70 107.6 . . ?
O1 C71 B1 176.0(3) . . ?
C82 C72 H72A 109.5 . . ?
C82 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C82 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C31 C73 H73A 109.5 . . ?
C31 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C31 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C54 C74 C81 118.9(3) . . ?
C54 C74 C75 118.4(3) . . ?
C81 C74 C75 122.5(3) . . ?
C103 C75 C74 110.0(3) . . ?
C103 C75 C69 109.1(3) . . ?
C74 C75 C69 114.2(3) . . ?
C103 C75 H75 107.8 . . ?
C74 C75 H75 107.8 . . ?
C69 C75 H75 107.8 . . ?
C43 C76 C67 119.9(3) . . ?
C43 C76 H76 120.1 . . ?
C67 C76 H76 120.1 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C55 C78 C98 111.4(3) . . ?
C55 C78 C77 111.5(3) . . ?
C98 C78 C77 110.1(3) . . ?
C55 C78 H78 107.9 . . ?
C98 C78 H78 107.9 . . ?
C77 C78 H78 107.9 . . ?
C86 C79 C21 120.7(3) . . ?
C86 C79 H79 119.6 . . ?
C21 C79 H79 119.6 . . ?
C58 C80 C16 117.5(3) . . ?
C58 C80 C70 122.3(3) . . ?
C16 C80 C70 120.1(3) . . ?
C44 C81 C74 119.8(3) . . ?
C44 C81 C65 121.9(3) . . ?
C74 C81 C65 118.0(2) . . ?
C30 C82 C46 110.1(2) . . ?
C30 C82 C72 114.3(2) . . ?
C46 C82 C72 110.1(2) . . ?
C30 C82 H82 107.4 . . ?
C46 C82 H82 107.4 . . ?
C72 C82 H82 107.4 . . ?
C56 C83 H83A 109.5 . . ?
C56 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C56 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C59 C84 H84A 109.5 . . ?
C59 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C59 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C63 C85 H85A 109.5 . . ?
C63 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C63 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C67 C86 C79 120.8(3) . . ?
C67 C86 H86 119.6 . . ?
C79 C86 H86 119.6 . . ?
C56 C87 H87A 109.5 . . ?
C56 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C56 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C59 C88 H88A 109.5 . . ?
C59 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C59 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C31 C89 H89A 109.5 . . ?
C31 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C31 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C61 C90 H90A 109.5 . . ?
C61 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C61 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C63 C91 H91A 109.5 . . ?
C63 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C63 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C68 C92 H92A 109.5 . . ?
C68 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C68 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C64 C93 H93A 109.5 . . ?
C64 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C64 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C70 C94 H94A 109.5 . . ?
C70 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C70 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C57 C95 H95A 109.5 . . ?
C57 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C57 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C64 C96 H96A 109.5 . . ?
C64 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C64 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C57 C97 H97A 109.5 . . ?
C57 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C57 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C78 C98 H98A 109.5 . . ?
C78 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C78 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C70 C99 H99A 109.5 . . ?
C70 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C70 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O3 C100 C101 112.2(4) . . ?
O3 C100 H10A 109.2 . . ?
C101 C100 H10A 109.2 . . ?
O3 C100 H10B 109.2 . . ?
C101 C100 H10B 109.2 . . ?
H10A C100 H10B 107.9 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
O3 C102 C105 111.7(4) . . ?
O3 C102 H10F 109.3 . . ?
C105 C102 H10F 109.3 . . ?
O3 C102 H10G 109.3 . . ?
C105 C102 H10G 109.3 . . ?
H10F C102 H10G 107.9 . . ?
C75 C103 H10H 109.5 . . ?
C75 C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C75 C103 H10J 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C71 B1 C53 114.9(3) . . ?
C71 B1 Ge1 102.4(2) . . ?
C53 B1 Ge1 129.8(2) . . ?
C71 B1 Ge2 99.5(2) . . ?
C53 B1 Ge2 82.28(17) . . ?
Ge1 B1 Ge2 124.50(17) . . ?
C102 C105 H10K 109.5 . . ?
C102 C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C102 C105 H10M 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?

_refine_diff_density_max         2.525
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_RK345_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2418130'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen, Anorganische Chemie
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H140 B Cl Ge2 O2'
_chemical_formula_weight         1637.61

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 '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'

_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                   19.5707(6)
_cell_length_b                   18.9384(6)
_cell_length_c                   26.3009(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.021(2)
_cell_angle_gamma                90
_cell_volume                     9321.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9517
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             3512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    0.722
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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            195734
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21434
_reflns_number_gt                17015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+6.1737P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21434
_refine_ls_number_parameters     1039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Ge2 Ge 0.50980(2) 0.25517(2) 0.67997(2) 0.01383(5) Uani 1 1 d . . . . .
Ge1 Ge 0.30080(2) 0.28315(2) 0.61273(2) 0.01354(5) Uani 1 1 d . . . . .
Cl1 Cl 0.42369(2) 0.28261(3) 0.55284(2) 0.02174(10) Uani 1 1 d . . . . .
O2 O 0.38850(6) 0.25883(7) 0.72485(5) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.46465(6) 0.15901(7) 0.66658(5) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.55409(9) -0.03469(10) 0.66732(7) 0.0199(4) Uani 1 1 d . . . . .
C4 C 0.60106(10) 0.51053(11) 0.62644(8) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.19641(10) 0.11745(10) 0.45715(7) 0.0200(4) Uani 1 1 d . . . . .
H5 H 0.220235 0.086498 0.439523 0.024 Uiso 1 1 calc R U . . .
C6 C 0.22215(9) 0.18625(10) 0.46836(6) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.63952(9) 0.43106(10) 0.70206(7) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.28560(9) 0.20983(10) 0.45012(7) 0.0191(4) Uani 1 1 d . . . . .
H8 H 0.304309 0.254712 0.469158 0.023 Uiso 1 1 calc R U . . .
C9 C 0.20713(9) 0.30926(10) 0.50303(7) 0.0163(3) Uani 1 1 d . . . . .
C10 C 0.62418(10) 0.49886(10) 0.68087(8) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.629718 0.537972 0.704350 0.026 Uiso 1 1 calc R U . . .
C11 C 0.51317(9) 0.26712(10) 0.75461(7) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.59479(10) 0.07383(10) 0.63581(7) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.61280(9) 0.24088(10) 0.68556(6) 0.0152(3) Uani 1 1 d . . . . .
C14 C 0.71991(10) 0.17000(10) 0.71813(7) 0.0221(4) Uani 1 1 d . . . . .
H14 H 0.741762 0.125056 0.726824 0.027 Uiso 1 1 calc R U . . .
C15 C 0.56771(10) 0.00541(10) 0.62719(7) 0.0221(4) Uani 1 1 d . . . . .
H15 H 0.558241 -0.014484 0.592664 0.026 Uiso 1 1 calc R U . . .
C16 C 0.52984(10) -0.11144(11) 0.65987(8) 0.0235(4) Uani 1 1 d . . . . .
H16 H 0.495261 -0.119034 0.680809 0.028 Uiso 1 1 calc R U . . .
C17 C 0.27692(12) 0.56746(12) 0.75634(8) 0.0301(5) Uani 1 1 d . . . . .
H17 H 0.227766 0.579422 0.757813 0.036 Uiso 1 1 calc R U . . .
C18 C 0.26346(11) 0.22529(11) 0.39008(7) 0.0247(4) Uani 1 1 d . . . . .
H18A H 0.242673 0.182693 0.370434 0.037 Uiso 1 1 calc R U . . .
H18B H 0.305554 0.239622 0.379631 0.037 Uiso 1 1 calc R U . . .
H18C H 0.228055 0.263413 0.381940 0.037 Uiso 1 1 calc R U . . .
C19 C 0.57586(10) 0.27515(10) 0.79627(7) 0.0177(4) Uani 1 1 d . . . . .
H19 H 0.620919 0.271426 0.789672 0.021 Uiso 1 1 calc R U . . .
C20 C 0.34148(9) 0.06194(10) 0.62323(7) 0.0192(4) Uani 1 1 d . . . . .
C21 C 0.50713(10) 0.29413(10) 0.85768(7) 0.0221(4) Uani 1 1 d . . . . .
H21 H 0.505937 0.304227 0.892793 0.027 Uiso 1 1 calc R U . . .
C22 C 0.25188(10) 0.45592(9) 0.60776(7) 0.0180(4) Uani 1 1 d . . . . .
C23 C 0.17915(10) 0.35176(10) 0.45817(7) 0.0214(4) Uani 1 1 d . . . . .
H23 H 0.155404 0.330168 0.425115 0.026 Uiso 1 1 calc R U . . .
C24 C 0.24157(9) 0.34094(9) 0.55295(6) 0.0151(3) Uani 1 1 d . . . . .
C25 C 0.18536(11) 0.42452(11) 0.46097(7) 0.0258(4) Uani 1 1 d . . . . .
H25 H 0.170074 0.452461 0.429683 0.031 Uiso 1 1 calc R U . . .
C26 C 0.30511(11) 0.01945(11) 0.58066(8) 0.0270(4) Uani 1 1 d . . . . .
H26 H 0.281115 0.040411 0.547404 0.032 Uiso 1 1 calc R U . . .
C27 C 0.32076(10) 0.47050(10) 0.64132(7) 0.0192(4) Uani 1 1 d . . . . .
C28 C 0.59401(10) 0.45240(11) 0.59296(8) 0.0232(4) Uani 1 1 d . . . . .
H28 H 0.578052 0.459952 0.555626 0.028 Uiso 1 1 calc R U . . .
C29 C 0.13742(10) 0.09255(10) 0.47074(7) 0.0217(4) Uani 1 1 d . . . . .
C30 C 0.12781(9) 0.20748(10) 0.50989(7) 0.0182(4) Uani 1 1 d . . . . .
C31 C 0.65678(9) 0.30087(10) 0.68877(7) 0.0169(4) Uani 1 1 d . . . . .
C32 C 0.24492(10) 0.32654(11) 0.77393(7) 0.0247(4) Uani 1 1 d . . . . .
H32 H 0.234373 0.336532 0.806230 0.030 Uiso 1 1 calc R U . . .
C33 C 0.64572(9) 0.17404(10) 0.69779(7) 0.0172(4) Uani 1 1 d . . . . .
C34 C 0.57258(10) 0.28864(10) 0.84758(7) 0.0215(4) Uani 1 1 d . . . . .
H34 H 0.615479 0.294109 0.875829 0.026 Uiso 1 1 calc R U . . .
C35 C 0.56685(10) -0.00334(10) 0.71708(7) 0.0200(4) Uani 1 1 d . . . . .
H35 H 0.556681 -0.029502 0.744826 0.024 Uiso 1 1 calc R U . . .
C36 C 0.19144(10) 0.48158(10) 0.62092(7) 0.0203(4) Uani 1 1 d . . . . .
C37 C 0.73124(10) 0.29407(10) 0.70974(7) 0.0217(4) Uani 1 1 d . . . . .
H37 H 0.760604 0.334723 0.712771 0.026 Uiso 1 1 calc R U . . .
C38 C 0.63131(9) 0.37300(10) 0.66769(7) 0.0173(4) Uani 1 1 d . . . . .
C39 C 0.44315(9) 0.28520(10) 0.81759(7) 0.0178(4) Uani 1 1 d . . . . .
C40 C 0.21414(10) 0.45588(10) 0.50999(7) 0.0234(4) Uani 1 1 d . . . . .
H40 H 0.216912 0.505911 0.512297 0.028 Uiso 1 1 calc R U . . .
C41 C 0.20785(10) 0.32492(10) 0.67838(7) 0.0204(4) Uani 1 1 d . . . . .
H41 H 0.172096 0.333197 0.645652 0.025 Uiso 1 1 calc R U . . .
C42 C 0.19285(10) 0.33768(11) 0.72604(8) 0.0254(4) Uani 1 1 d . . . . .
H42 H 0.146854 0.354048 0.725765 0.031 Uiso 1 1 calc R U . . .
C43 C 0.31242(10) 0.30103(10) 0.77585(7) 0.0192(4) Uani 1 1 d . . . . .
C44 C 0.26904(11) 0.52977(10) 0.70362(7) 0.0244(4) Uani 1 1 d . . . . .
C45 C 0.32804(10) 0.50636(10) 0.68883(7) 0.0230(4) Uani 1 1 d . . . . .
H45 H 0.374620 0.515144 0.711864 0.028 Uiso 1 1 calc R U . . .
C46 C 0.32427(9) 0.28749(9) 0.72707(7) 0.0164(3) Uani 1 1 d . . . . .
C47 C 0.60746(10) 0.32388(11) 0.57236(7) 0.0224(4) Uani 1 1 d . . . . .
H47 H 0.585020 0.281959 0.584195 0.027 Uiso 1 1 calc R U . . .
C48 C 0.20179(10) 0.51780(10) 0.66862(8) 0.0235(4) Uani 1 1 d . . . . .
H48 H 0.161168 0.535004 0.677547 0.028 Uiso 1 1 calc R U . . .
C49 C 0.37032(10) 0.28453(10) 0.82785(7) 0.0205(4) Uani 1 1 d . . . . .
C50 C 0.76245(10) 0.22949(11) 0.72598(8) 0.0240(4) Uani 1 1 d . . . . .
H50 H 0.812501 0.225967 0.742348 0.029 Uiso 1 1 calc R U . . .
C51 C 0.37591(10) 0.03018(11) 0.67184(8) 0.0237(4) Uani 1 1 d . . . . .
H51 H 0.401289 0.058391 0.701153 0.028 Uiso 1 1 calc R U . . .
C52 C 0.58356(11) 0.58328(11) 0.60141(8) 0.0287(4) Uani 1 1 d . . . . .
H52 H 0.535661 0.579494 0.574346 0.034 Uiso 1 1 calc R U . . .
C53 C 0.44859(9) 0.27133(10) 0.76695(7) 0.0164(3) Uani 1 1 d . . . . .
C54 C 0.08688(9) 0.25537(10) 0.53785(7) 0.0194(4) Uani 1 1 d . . . . .
H54 H 0.118875 0.295877 0.553578 0.023 Uiso 1 1 calc R U . . .
C55 C 0.34164(9) 0.13990(10) 0.61721(7) 0.0178(4) Uani 1 1 d . . . . .
C56 C 0.66576(10) 0.42306(10) 0.76245(7) 0.0211(4) Uani 1 1 d . . . . .
H56 H 0.672393 0.371490 0.770563 0.025 Uiso 1 1 calc R U . . .
C57 C 0.11490(10) 0.47357(11) 0.58439(8) 0.0251(4) Uani 1 1 d . . . . .
H57 H 0.115689 0.438076 0.556422 0.030 Uiso 1 1 calc R U . . .
C58 C 0.54829(11) 0.08672(11) 0.80746(8) 0.0280(4) Uani 1 1 d . . . . .
H58A H 0.505738 0.108892 0.783469 0.042 Uiso 1 1 calc R U . . .
H58B H 0.560387 0.110204 0.842165 0.042 Uiso 1 1 calc R U . . .
H58C H 0.538665 0.036644 0.811784 0.042 Uiso 1 1 calc R U . . .
C59 C 0.59378(9) 0.06450(10) 0.72783(7) 0.0180(4) Uani 1 1 d . . . . .
C60 C 0.23928(9) 0.41568(10) 0.55632(7) 0.0178(4) Uani 1 1 d . . . . .
C61 C 0.61075(10) 0.09361(11) 0.78404(7) 0.0226(4) Uani 1 1 d . . . . .
H61 H 0.620984 0.145137 0.782237 0.027 Uiso 1 1 calc R U . . .
C62 C 0.27461(9) 0.30018(10) 0.67806(7) 0.0167(3) Uani 1 1 d . . . . .
C63 C 0.60806(9) 0.10402(10) 0.68674(7) 0.0170(3) Uani 1 1 d . . . . .
C64 C 0.40759(9) 0.18157(10) 0.63320(6) 0.0157(3) Uani 1 1 d . . . . .
C65 C 0.28254(10) 0.18063(10) 0.60170(7) 0.0175(4) Uani 1 1 d . . . . .
H65 H 0.236040 0.161666 0.586722 0.021 Uiso 1 1 calc R U . . .
C66 C 0.34633(10) 0.15575(11) 0.46407(8) 0.0264(4) Uani 1 1 d . . . . .
H66A H 0.332715 0.114529 0.440770 0.040 Uiso 1 1 calc R U . . .
H66B H 0.355572 0.141025 0.501191 0.040 Uiso 1 1 calc R U . . .
H66C H 0.389606 0.177063 0.459182 0.040 Uiso 1 1 calc R U . . .
C67 C 0.18778(9) 0.23225(10) 0.49531(7) 0.0162(3) Uani 1 1 d . . . . .
C68 C 0.10393(9) 0.13888(10) 0.49720(7) 0.0206(4) Uani 1 1 d . . . . .
H68 H 0.063414 0.122891 0.506842 0.025 Uiso 1 1 calc R U . . .
C69 C 0.60917(9) 0.38409(10) 0.61152(7) 0.0195(4) Uani 1 1 d . . . . .
C70 C 0.56420(11) 0.34093(12) 0.51497(7) 0.0290(5) Uani 1 1 d . . . . .
H70A H 0.590072 0.375798 0.500125 0.044 Uiso 1 1 calc R U . . .
H70B H 0.517554 0.360159 0.514549 0.044 Uiso 1 1 calc R U . . .
H70C H 0.557345 0.297732 0.493548 0.044 Uiso 1 1 calc R U . . .
C71 C 0.33781(11) -0.08425(11) 0.63486(9) 0.0314(5) Uani 1 1 d . . . . .
H71 H 0.336920 -0.134074 0.638787 0.038 Uiso 1 1 calc R U . . .
C72 C 0.30375(12) -0.05328(11) 0.58654(9) 0.0330(5) Uani 1 1 d . . . . .
H72 H 0.279286 -0.081915 0.557200 0.040 Uiso 1 1 calc R U . . .
C73 C 0.37319(11) -0.04239(11) 0.67747(9) 0.0303(5) Uani 1 1 d . . . . .
H73 H 0.395829 -0.063565 0.710910 0.036 Uiso 1 1 calc R U . . .
C74 C 0.40077(11) 0.50249(12) 0.58492(9) 0.0306(5) Uani 1 1 d . . . . .
H74A H 0.439619 0.484866 0.571866 0.046 Uiso 1 1 calc R U . . .
H74B H 0.414651 0.547878 0.602871 0.046 Uiso 1 1 calc R U . . .
H74C H 0.357609 0.508789 0.554908 0.046 Uiso 1 1 calc R U . . .
C75 C 0.61155(12) 0.11305(11) 0.59023(7) 0.0276(4) Uani 1 1 d . . . . .
H75 H 0.628470 0.161377 0.603381 0.033 Uiso 1 1 calc R U . . .
C76 C 0.38581(10) 0.44934(10) 0.62413(8) 0.0231(4) Uani 1 1 d . . . . .
H76 H 0.374316 0.403234 0.604992 0.028 Uiso 1 1 calc R U . . .
C77 C 0.49207(11) -0.13118(12) 0.60233(8) 0.0322(5) Uani 1 1 d . . . . .
H77A H 0.453620 -0.097310 0.587242 0.048 Uiso 1 1 calc R U . . .
H77B H 0.471866 -0.178730 0.601045 0.048 Uiso 1 1 calc R U . . .
H77C H 0.526421 -0.130213 0.581700 0.048 Uiso 1 1 calc R U . . .
C78 C 0.35773(12) 0.20943(12) 0.84563(9) 0.0320(5) Uani 1 1 d . . . . .
H78A H 0.310079 0.206641 0.850571 0.048 Uiso 1 1 calc R U . . .
H78B H 0.393923 0.198401 0.879244 0.048 Uiso 1 1 calc R U . . .
H78C H 0.361176 0.175447 0.818387 0.048 Uiso 1 1 calc R U . . .
C79 C 0.31091(15) 0.51925(14) 0.80359(9) 0.0436(6) Uani 1 1 d . . . . .
H79A H 0.283349 0.475389 0.800084 0.065 Uiso 1 1 calc R U . . .
H79B H 0.311051 0.543149 0.836667 0.065 Uiso 1 1 calc R U . . .
H79C H 0.360125 0.508307 0.804301 0.065 Uiso 1 1 calc R U . . .
C80 C 0.36842(11) 0.33788(13) 0.87152(7) 0.0300(5) Uani 1 1 d . . . . .
H80A H 0.378094 0.385369 0.860520 0.045 Uiso 1 1 calc R U . . .
H80B H 0.404819 0.325254 0.904644 0.045 Uiso 1 1 calc R U . . .
H80C H 0.321126 0.337006 0.877209 0.045 Uiso 1 1 calc R U . . .
C81 C 0.08841(12) 0.54400(12) 0.55630(9) 0.0356(5) Uani 1 1 d . . . . .
H81A H 0.120400 0.558843 0.535773 0.053 Uiso 1 1 calc R U . . .
H81B H 0.088027 0.580084 0.582924 0.053 Uiso 1 1 calc R U . . .
H81C H 0.039947 0.537906 0.532331 0.053 Uiso 1 1 calc R U . . .
C82 C 0.68344(11) 0.30309(13) 0.57271(9) 0.0340(5) Uani 1 1 d . . . . .
H82A H 0.681002 0.265310 0.546782 0.051 Uiso 1 1 calc R U . . .
H82B H 0.710155 0.286482 0.608265 0.051 Uiso 1 1 calc R U . . .
H82C H 0.707636 0.344212 0.563320 0.051 Uiso 1 1 calc R U . . .
C83 C 0.73810(12) 0.45909(12) 0.78610(9) 0.0331(5) Uani 1 1 d . . . . .
H83A H 0.772766 0.440112 0.769302 0.050 Uiso 1 1 calc R U . . .
H83B H 0.754887 0.450181 0.824467 0.050 Uiso 1 1 calc R U . . .
H83C H 0.732965 0.510063 0.779694 0.050 Uiso 1 1 calc R U . . .
C84 C 0.61137(12) 0.45099(12) 0.78941(8) 0.0313(5) Uani 1 1 d . . . . .
H84A H 0.605004 0.501911 0.783192 0.047 Uiso 1 1 calc R U . . .
H84B H 0.628888 0.441913 0.827727 0.047 Uiso 1 1 calc R U . . .
H84C H 0.565500 0.426965 0.774521 0.047 Uiso 1 1 calc R U . . .
C85 C 0.10928(12) 0.01788(11) 0.45654(9) 0.0333(5) Uani 1 1 d . . . . .
H85 H 0.144604 -0.007831 0.442525 0.040 Uiso 1 1 calc R U . . .
C86 C 0.06178(11) 0.44777(13) 0.61290(9) 0.0348(5) Uani 1 1 d . . . . .
H86A H 0.015067 0.440049 0.586825 0.052 Uiso 1 1 calc R U . . .
H86B H 0.057258 0.483356 0.638778 0.052 Uiso 1 1 calc R U . . .
H86C H 0.078961 0.403376 0.631373 0.052 Uiso 1 1 calc R U . . .
C87 C 0.02010(12) 0.28588(13) 0.49765(9) 0.0358(5) Uani 1 1 d . . . . .
H87A H 0.034056 0.311554 0.469904 0.054 Uiso 1 1 calc R U . . .
H87B H -0.004004 0.318238 0.515890 0.054 Uiso 1 1 calc R U . . .
H87C H -0.012448 0.247358 0.481472 0.054 Uiso 1 1 calc R U . . .
C88 C 0.67875(11) 0.05887(14) 0.81955(8) 0.0346(5) Uani 1 1 d . . . . .
H88A H 0.670037 0.008436 0.823219 0.052 Uiso 1 1 calc R U . . .
H88B H 0.692056 0.081190 0.854706 0.052 Uiso 1 1 calc R U . . .
H88C H 0.717649 0.064774 0.803439 0.052 Uiso 1 1 calc R U . . .
C89 C 0.59397(12) -0.16025(11) 0.68301(10) 0.0360(5) Uani 1 1 d . . . . .
H89A H 0.577833 -0.209473 0.679783 0.054 Uiso 1 1 calc R U . . .
H89B H 0.615957 -0.148782 0.720595 0.054 Uiso 1 1 calc R U . . .
H89C H 0.629100 -0.153667 0.663436 0.054 Uiso 1 1 calc R U . . .
C90 C 0.27013(13) 0.73558(13) 0.56219(10) 0.0378(5) Uani 1 1 d . . . . .
H90A H 0.303651 0.757642 0.545089 0.045 Uiso 1 1 calc R U . . .
H90B H 0.260291 0.770512 0.587161 0.045 Uiso 1 1 calc R U . . .
C91 C 0.45258(10) 0.43779(11) 0.67099(9) 0.0297(5) Uani 1 1 d . . . . .
H91A H 0.490090 0.416301 0.658254 0.045 Uiso 1 1 calc R U . . .
H91B H 0.441135 0.406384 0.696968 0.045 Uiso 1 1 calc R U . . .
H91C H 0.469385 0.483258 0.687815 0.045 Uiso 1 1 calc R U . . .
C92 C 0.03798(14) 0.01933(13) 0.41232(10) 0.0425(6) Uani 1 1 d . . . . .
H92A H 0.044149 0.044275 0.381314 0.064 Uiso 1 1 calc R U . . .
H92B H 0.002048 0.043784 0.425105 0.064 Uiso 1 1 calc R U . . .
H92C H 0.022155 -0.029138 0.402272 0.064 Uiso 1 1 calc R U . . .
C93 C 0.63666(12) 0.60425(13) 0.57140(9) 0.0366(5) Uani 1 1 d . . . . .
H93A H 0.637412 0.567778 0.545136 0.055 Uiso 1 1 calc R U . . .
H93B H 0.684486 0.609008 0.596610 0.055 Uiso 1 1 calc R U . . .
H93C H 0.622102 0.649383 0.553241 0.055 Uiso 1 1 calc R U . . .
C94 C 0.57783(15) 0.64086(12) 0.63950(10) 0.0438(6) Uani 1 1 d . . . . .
H94A H 0.561709 0.684588 0.619702 0.066 Uiso 1 1 calc R U . . .
H94B H 0.624682 0.648577 0.665394 0.066 Uiso 1 1 calc R U . . .
H94C H 0.543366 0.626846 0.658171 0.066 Uiso 1 1 calc R U . . .
C95 C 0.20053(13) 0.71904(14) 0.51952(10) 0.0421(6) Uani 1 1 d . . . . .
H95A H 0.209654 0.682713 0.495227 0.051 Uiso 1 1 calc R U . . .
H95B H 0.165889 0.699239 0.536592 0.051 Uiso 1 1 calc R U . . .
C96 C 0.06716(13) 0.21842(13) 0.58309(9) 0.0352(5) Uani 1 1 d . . . . .
H96A H 0.032060 0.181245 0.568525 0.053 Uiso 1 1 calc R U . . .
H96B H 0.046661 0.252823 0.602333 0.053 Uiso 1 1 calc R U . . .
H96C H 0.110099 0.197439 0.607508 0.053 Uiso 1 1 calc R U . . .
C97 C 0.31808(14) 0.63621(13) 0.76064(9) 0.0413(6) Uani 1 1 d . . . . .
H97A H 0.367411 0.626147 0.761186 0.062 Uiso 1 1 calc R U . . .
H97B H 0.318069 0.660629 0.793490 0.062 Uiso 1 1 calc R U . . .
H97C H 0.295346 0.666252 0.730020 0.062 Uiso 1 1 calc R U . . .
C98 C 0.54535(15) 0.12189(15) 0.54258(9) 0.0492(7) Uani 1 1 d . . . . .
H98A H 0.557422 0.150311 0.515282 0.074 Uiso 1 1 calc R U . . .
H98B H 0.507783 0.145681 0.553904 0.074 Uiso 1 1 calc R U . . .
H98C H 0.528319 0.075368 0.527955 0.074 Uiso 1 1 calc R U . . .
C99 C 0.30587(14) 0.67211(13) 0.59343(10) 0.0422(6) Uani 1 1 d . . . . .
H99A H 0.317894 0.637980 0.568847 0.051 Uiso 1 1 calc R U . . .
H99B H 0.271908 0.648808 0.609509 0.051 Uiso 1 1 calc R U . . .
C100 C 0.16808(15) 0.78365(16) 0.48745(11) 0.0522(7) Uani 1 1 d . . . . .
H10A H 0.200155 0.800789 0.467691 0.078 Uiso 1 1 calc R U . . .
H10B H 0.161302 0.820745 0.511494 0.078 Uiso 1 1 calc R U . . .
H10C H 0.121798 0.771166 0.462419 0.078 Uiso 1 1 calc R U . . .
C101 C 0.93081(16) 0.25828(16) 0.67238(13) 0.0557(8) Uani 1 1 d . . . . .
H10D H 0.932701 0.237522 0.638273 0.067 Uiso 1 1 calc R U . . .
H10E H 0.881825 0.251142 0.674975 0.067 Uiso 1 1 calc R U . . .
C102 C 0.98291(19) 0.21864(18) 0.71768(13) 0.0653(9) Uani 1 1 d . . . . .
H10F H 1.031978 0.224802 0.715003 0.078 Uiso 1 1 calc R U . . .
H10G H 0.981390 0.239112 0.751962 0.078 Uiso 1 1 calc R U . . .
C103 C 0.10319(14) -0.02212(14) 0.50569(12) 0.0520(7) Uani 1 1 d . . . . .
H10H H 0.067502 0.000935 0.519548 0.078 Uiso 1 1 calc R U . . .
H10I H 0.149604 -0.021916 0.533057 0.078 Uiso 1 1 calc R U . . .
H10J H 0.088576 -0.070953 0.495888 0.078 Uiso 1 1 calc R U . . .
B1 B 0.40983(11) 0.26331(11) 0.61766(8) 0.0162(4) Uani 1 1 d . . . . .
C105 C 0.67189(16) 0.07707(15) 0.57443(12) 0.0549(8) Uani 1 1 d . . . . .
H10K H 0.657030 0.029335 0.561434 0.082 Uiso 1 1 calc R U . . .
H10L H 0.714331 0.074303 0.605406 0.082 Uiso 1 1 calc R U . . .
H10M H 0.683130 0.104417 0.546271 0.082 Uiso 1 1 calc R U . . .
C106 C 0.94467(18) 0.33577(16) 0.67142(12) 0.0615(8) Uani 1 1 d . . . . .
H10N H 0.993586 0.343020 0.668731 0.074 Uiso 1 1 calc R U . . .
H10O H 0.942721 0.356642 0.705477 0.074 Uiso 1 1 calc R U . . .
C107 C 0.37317(16) 0.69076(16) 0.63693(12) 0.0540(7) Uani 1 1 d . . . . .
H10P H 0.408094 0.711453 0.621115 0.081 Uiso 1 1 calc R U . . .
H10Q H 0.393278 0.647988 0.656653 0.081 Uiso 1 1 calc R U . . .
H10R H 0.361755 0.724914 0.661234 0.081 Uiso 1 1 calc R U . . .
C108 C 0.89177(17) 0.37502(18) 0.62562(15) 0.0721(9) Uani 1 1 d . . . . .
H10S H 0.894374 0.355801 0.591638 0.108 Uiso 1 1 calc R U . . .
H10T H 0.903862 0.425359 0.627589 0.108 Uiso 1 1 calc R U . . .
H10U H 0.843210 0.369018 0.628311 0.108 Uiso 1 1 calc R U . . .
C109 C 0.9660(2) 0.14086(19) 0.71698(16) 0.0792(10) Uani 1 1 d . . . . .
H10V H 0.969196 0.119981 0.683665 0.119 Uiso 1 1 calc R U . . .
H10W H 0.917510 0.134477 0.719746 0.119 Uiso 1 1 calc R U . . .
H10X H 1.000271 0.117588 0.747095 0.119 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
Ge2 C11 1.9581(17) . ?
Ge2 C13 1.9961(17) . ?
Ge2 O1 2.0098(13) . ?
Ge2 B1 2.159(2) . ?
Ge2 C64 2.4529(18) . ?
Ge1 C62 1.9582(17) . ?
Ge1 C65 1.9802(19) . ?
Ge1 C24 1.9865(17) . ?
Ge1 B1 2.133(2) . ?
Cl1 B1 1.8396(19) . ?
O2 C53 1.379(2) . ?
O2 C46 1.386(2) . ?
O1 C64 1.275(2) . ?
C3 C15 1.388(3) . ?
C3 C35 1.392(3) . ?
C3 C16 1.524(3) . ?
C4 C10 1.387(3) . ?
C4 C28 1.391(3) . ?
C4 C52 1.522(3) . ?
C5 C29 1.387(3) . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C67 1.412(2) . ?
C6 C8 1.523(2) . ?
C7 C10 1.397(3) . ?
C7 C38 1.402(3) . ?
C7 C56 1.527(2) . ?
C8 C66 1.530(3) . ?
C8 C18 1.538(3) . ?
C8 H8 1.0000 . ?
C9 C23 1.401(2) . ?
C9 C24 1.421(2) . ?
C9 C67 1.506(3) . ?
C10 H10 0.9500 . ?
C11 C19 1.393(2) . ?
C11 C53 1.396(2) . ?
C12 C15 1.393(3) . ?
C12 C63 1.409(2) . ?
C12 C75 1.525(3) . ?
C13 C31 1.413(3) . ?
C13 C33 1.414(3) . ?
C14 C50 1.380(3) . ?
C14 C33 1.395(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C77 1.524(3) . ?
C16 C89 1.534(3) . ?
C16 H16 1.0000 . ?
C17 C97 1.518(3) . ?
C17 C44 1.527(3) . ?
C17 C79 1.529(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C34 1.393(2) . ?
C19 H19 0.9500 . ?
C20 C26 1.393(3) . ?
C20 C51 1.395(3) . ?
C20 C55 1.485(3) . ?
C21 C34 1.386(3) . ?
C21 C39 1.391(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.406(3) . ?
C22 C36 1.413(2) . ?
C22 C60 1.509(2) . ?
C23 C25 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C60 1.420(3) . ?
C25 C40 1.381(3) . ?
C25 H25 0.9500 . ?
C26 C72 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C45 1.392(3) . ?
C27 C76 1.524(3) . ?
C28 C69 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C68 1.397(3) . ?
C29 C85 1.524(3) . ?
C30 C68 1.388(3) . ?
C30 C67 1.417(2) . ?
C30 C54 1.533(2) . ?
C31 C37 1.405(2) . ?
C31 C38 1.503(3) . ?
C32 C42 1.385(3) . ?
C32 C43 1.394(3) . ?
C32 H32 0.9500 . ?
C33 C63 1.504(3) . ?
C34 H34 0.9500 . ?
C35 C59 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C48 1.392(3) . ?
C36 C57 1.532(3) . ?
C37 C50 1.378(3) . ?
C37 H37 0.9500 . ?
C38 C69 1.428(2) . ?
C39 C53 1.392(2) . ?
C39 C49 1.526(2) . ?
C40 C60 1.398(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(3) . ?
C41 C62 1.390(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C46 1.393(2) . ?
C43 C49 1.531(2) . ?
C44 C48 1.386(3) . ?
C44 C45 1.394(3) . ?
C45 H45 0.9500 . ?
C46 C62 1.389(2) . ?
C47 C69 1.530(3) . ?
C47 C70 1.534(3) . ?
C47 C82 1.536(3) . ?
C47 H47 1.0000 . ?
C48 H48 0.9500 . ?
C49 C80 1.538(3) . ?
C49 C78 1.539(3) . ?
C50 H50 0.9500 . ?
C51 C73 1.385(3) . ?
C51 H51 0.9500 . ?
C52 C94 1.507(3) . ?
C52 C93 1.530(3) . ?
C52 H52 1.0000 . ?
C54 C96 1.524(3) . ?
C54 C87 1.533(3) . ?
C54 H54 1.0000 . ?
C55 C65 1.350(3) . ?
C55 C64 1.466(2) . ?
C56 C83 1.530(3) . ?
C56 C84 1.536(3) . ?
C56 H56 1.0000 . ?
C57 C86 1.529(3) . ?
C57 C81 1.539(3) . ?
C57 H57 1.0000 . ?
C58 C61 1.527(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C63 1.408(2) . ?
C59 C61 1.521(2) . ?
C61 C88 1.533(3) . ?
C61 H61 1.0000 . ?
C64 B1 1.605(3) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 H68 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.381(3) . ?
C71 C73 1.382(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C76 1.529(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C105 1.523(3) . ?
C75 C98 1.525(3) . ?
C75 H75 1.0000 . ?
C76 C91 1.527(3) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C103 1.533(3) . ?
C85 C92 1.533(3) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C99 1.507(3) . ?
C90 C95 1.523(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C100 1.516(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C107 1.512(4) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C106 1.494(4) . ?
C101 C102 1.520(5) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C109 1.509(5) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C106 C108 1.532(5) . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C109 H10X 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
C11 Ge2 C13 101.83(7) . . ?
C11 Ge2 O1 99.46(6) . . ?
C13 Ge2 O1 105.83(6) . . ?
C11 Ge2 B1 120.66(7) . . ?
C13 Ge2 B1 137.47(7) . . ?
O1 Ge2 B1 71.18(7) . . ?
C11 Ge2 C64 110.59(6) . . ?
C13 Ge2 C64 128.14(6) . . ?
O1 Ge2 C64 31.25(5) . . ?
B1 Ge2 C64 40.09(7) . . ?
C62 Ge1 C65 101.99(7) . . ?
C62 Ge1 C24 111.21(7) . . ?
C65 Ge1 C24 112.69(7) . . ?
C62 Ge1 B1 119.33(7) . . ?
C65 Ge1 B1 88.31(8) . . ?
C24 Ge1 B1 119.13(7) . . ?
C53 O2 C46 118.01(13) . . ?
C64 O1 Ge2 93.93(11) . . ?
C15 C3 C35 117.40(17) . . ?
C15 C3 C16 123.10(16) . . ?
C35 C3 C16 119.43(17) . . ?
C10 C4 C28 117.98(18) . . ?
C10 C4 C52 123.70(19) . . ?
C28 C4 C52 118.32(17) . . ?
C29 C5 C6 122.60(17) . . ?
C29 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C67 119.08(16) . . ?
C5 C6 C8 118.94(15) . . ?
C67 C6 C8 121.97(16) . . ?
C10 C7 C38 119.53(17) . . ?
C10 C7 C56 118.28(17) . . ?
C38 C7 C56 122.19(16) . . ?
C6 C8 C66 112.08(16) . . ?
C6 C8 C18 111.62(14) . . ?
C66 C8 C18 109.84(15) . . ?
C6 C8 H8 107.7 . . ?
C66 C8 H8 107.7 . . ?
C18 C8 H8 107.7 . . ?
C23 C9 C24 119.89(17) . . ?
C23 C9 C67 114.98(15) . . ?
C24 C9 C67 124.47(15) . . ?
C4 C10 C7 121.69(18) . . ?
C4 C10 H10 119.2 . . ?
C7 C10 H10 119.2 . . ?
C19 C11 C53 117.36(15) . . ?
C19 C11 Ge2 124.36(13) . . ?
C53 C11 Ge2 118.20(13) . . ?
C15 C12 C63 119.18(17) . . ?
C15 C12 C75 118.95(16) . . ?
C63 C12 C75 121.84(17) . . ?
C31 C13 C33 118.51(16) . . ?
C31 C13 Ge2 118.67(13) . . ?
C33 C13 Ge2 121.41(13) . . ?
C50 C14 C33 121.82(18) . . ?
C50 C14 H14 119.1 . . ?
C33 C14 H14 119.1 . . ?
C3 C15 C12 122.26(17) . . ?
C3 C15 H15 118.9 . . ?
C12 C15 H15 118.9 . . ?
C77 C16 C3 113.84(17) . . ?
C77 C16 C89 110.42(17) . . ?
C3 C16 C89 109.63(16) . . ?
C77 C16 H16 107.6 . . ?
C3 C16 H16 107.6 . . ?
C89 C16 H16 107.6 . . ?
C97 C17 C44 112.28(18) . . ?
C97 C17 C79 110.90(19) . . ?
C44 C17 C79 111.30(18) . . ?
C97 C17 H17 107.4 . . ?
C44 C17 H17 107.4 . . ?
C79 C17 H17 107.4 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C34 C19 C11 120.13(16) . . ?
C34 C19 H19 119.9 . . ?
C11 C19 H19 119.9 . . ?
C26 C20 C51 118.91(18) . . ?
C26 C20 C55 120.33(17) . . ?
C51 C20 C55 120.74(17) . . ?
C34 C21 C39 121.52(16) . . ?
C34 C21 H21 119.2 . . ?
C39 C21 H21 119.2 . . ?
C27 C22 C36 119.77(16) . . ?
C27 C22 C60 122.50(16) . . ?
C36 C22 C60 117.69(16) . . ?
C25 C23 C9 121.40(17) . . ?
C25 C23 H23 119.3 . . ?
C9 C23 H23 119.3 . . ?
C60 C24 C9 117.60(15) . . ?
C60 C24 Ge1 121.44(12) . . ?
C9 C24 Ge1 120.51(13) . . ?
C40 C25 C23 118.91(17) . . ?
C40 C25 H25 120.5 . . ?
C23 C25 H25 120.5 . . ?
C72 C26 C20 120.38(19) . . ?
C72 C26 H26 119.8 . . ?
C20 C26 H26 119.8 . . ?
C45 C27 C22 119.13(17) . . ?
C45 C27 C76 121.30(17) . . ?
C22 C27 C76 119.53(16) . . ?
C69 C28 C4 123.04(18) . . ?
C69 C28 H28 118.5 . . ?
C4 C28 H28 118.5 . . ?
C5 C29 C68 117.52(17) . . ?
C5 C29 C85 121.38(17) . . ?
C68 C29 C85 121.10(17) . . ?
C68 C30 C67 119.47(16) . . ?
C68 C30 C54 118.86(16) . . ?
C67 C30 C54 121.63(16) . . ?
C37 C31 C13 119.57(17) . . ?
C37 C31 C38 114.95(16) . . ?
C13 C31 C38 125.33(15) . . ?
C42 C32 C43 121.53(17) . . ?
C42 C32 H32 119.2 . . ?
C43 C32 H32 119.2 . . ?
C14 C33 C13 119.35(17) . . ?
C14 C33 C63 114.97(16) . . ?
C13 C33 C63 125.49(16) . . ?
C21 C34 C19 120.44(17) . . ?
C21 C34 H34 119.8 . . ?
C19 C34 H34 119.8 . . ?
C59 C35 C3 122.69(17) . . ?
C59 C35 H35 118.7 . . ?
C3 C35 H35 118.7 . . ?
C48 C36 C22 118.63(17) . . ?
C48 C36 C57 118.14(17) . . ?
C22 C36 C57 123.20(16) . . ?
C50 C37 C31 121.18(18) . . ?
C50 C37 H37 119.4 . . ?
C31 C37 H37 119.4 . . ?
C7 C38 C69 119.62(17) . . ?
C7 C38 C31 120.78(15) . . ?
C69 C38 C31 118.85(16) . . ?
C21 C39 C53 116.37(16) . . ?
C21 C39 C49 123.15(15) . . ?
C53 C39 C49 120.31(16) . . ?
C25 C40 C60 121.51(18) . . ?
C25 C40 H40 119.2 . . ?
C60 C40 H40 119.2 . . ?
C42 C41 C62 120.74(17) . . ?
C42 C41 H41 119.6 . . ?
C62 C41 H41 119.6 . . ?
C32 C42 C41 120.02(17) . . ?
C32 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C46 C43 C32 116.25(16) . . ?
C46 C43 C49 120.39(16) . . ?
C32 C43 C49 123.30(16) . . ?
C48 C44 C45 117.74(17) . . ?
C48 C44 C17 120.23(18) . . ?
C45 C44 C17 122.03(18) . . ?
C27 C45 C44 122.01(18) . . ?
C27 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
O2 C46 C62 115.17(14) . . ?
O2 C46 C43 120.57(15) . . ?
C62 C46 C43 124.25(16) . . ?
C69 C47 C70 113.73(17) . . ?
C69 C47 C82 110.90(16) . . ?
C70 C47 C82 108.33(16) . . ?
C69 C47 H47 107.9 . . ?
C70 C47 H47 107.9 . . ?
C82 C47 H47 107.9 . . ?
C44 C48 C36 122.59(18) . . ?
C44 C48 H48 118.7 . . ?
C36 C48 H48 118.7 . . ?
C39 C49 C43 109.01(14) . . ?
C39 C49 C80 110.77(16) . . ?
C43 C49 C80 111.07(16) . . ?
C39 C49 C78 107.59(16) . . ?
C43 C49 C78 108.50(16) . . ?
C80 C49 C78 109.81(16) . . ?
C37 C50 C14 119.02(17) . . ?
C37 C50 H50 120.5 . . ?
C14 C50 H50 120.5 . . ?
C73 C51 C20 120.18(19) . . ?
C73 C51 H51 119.9 . . ?
C20 C51 H51 119.9 . . ?
C94 C52 C4 114.74(18) . . ?
C94 C52 C93 110.44(19) . . ?
C4 C52 C93 110.94(18) . . ?
C94 C52 H52 106.8 . . ?
C4 C52 H52 106.8 . . ?
C93 C52 H52 106.8 . . ?
O2 C53 C39 120.96(15) . . ?
O2 C53 C11 114.88(15) . . ?
C39 C53 C11 124.14(16) . . ?
C96 C54 C87 110.61(17) . . ?
C96 C54 C30 112.96(16) . . ?
C87 C54 C30 110.59(15) . . ?
C96 C54 H54 107.5 . . ?
C87 C54 H54 107.5 . . ?
C30 C54 H54 107.5 . . ?
C65 C55 C64 112.56(16) . . ?
C65 C55 C20 124.88(16) . . ?
C64 C55 C20 122.27(16) . . ?
C7 C56 C83 111.60(16) . . ?
C7 C56 C84 112.25(16) . . ?
C83 C56 C84 110.03(17) . . ?
C7 C56 H56 107.6 . . ?
C83 C56 H56 107.6 . . ?
C84 C56 H56 107.6 . . ?
C86 C57 C36 113.86(17) . . ?
C86 C57 C81 109.30(17) . . ?
C36 C57 C81 110.20(17) . . ?
C86 C57 H57 107.8 . . ?
C36 C57 H57 107.8 . . ?
C81 C57 H57 107.8 . . ?
C61 C58 H58A 109.5 . . ?
C61 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C61 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C35 C59 C63 119.04(16) . . ?
C35 C59 C61 119.74(16) . . ?
C63 C59 C61 121.15(17) . . ?
C40 C60 C24 119.87(16) . . ?
C40 C60 C22 115.45(16) . . ?
C24 C60 C22 124.02(16) . . ?
C59 C61 C58 112.86(16) . . ?
C59 C61 C88 109.90(16) . . ?
C58 C61 C88 111.86(16) . . ?
C59 C61 H61 107.3 . . ?
C58 C61 H61 107.3 . . ?
C88 C61 H61 107.3 . . ?
C46 C62 C41 117.13(15) . . ?
C46 C62 Ge1 119.60(13) . . ?
C41 C62 Ge1 123.27(13) . . ?
C59 C63 C12 119.41(17) . . ?
C59 C63 C33 121.11(15) . . ?
C12 C63 C33 119.02(15) . . ?
O1 C64 C55 122.49(16) . . ?
O1 C64 B1 114.51(15) . . ?
C55 C64 B1 122.26(15) . . ?
O1 C64 Ge2 54.83(9) . . ?
C55 C64 Ge2 166.01(12) . . ?
B1 C64 Ge2 60.04(9) . . ?
C55 C65 Ge1 114.46(13) . . ?
C55 C65 H65 122.8 . . ?
Ge1 C65 H65 122.8 . . ?
C8 C66 H66A 109.5 . . ?
C8 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C8 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C6 C67 C30 119.07(17) . . ?
C6 C67 C9 121.83(15) . . ?
C30 C67 C9 118.66(15) . . ?
C30 C68 C29 122.27(17) . . ?
C30 C68 H68 118.9 . . ?
C29 C68 H68 118.9 . . ?
C28 C69 C38 118.11(17) . . ?
C28 C69 C47 119.94(16) . . ?
C38 C69 C47 121.78(17) . . ?
C47 C70 H70A 109.5 . . ?
C47 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C47 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C73 119.7(2) . . ?
C72 C71 H71 120.2 . . ?
C73 C71 H71 120.2 . . ?
C71 C72 C26 120.3(2) . . ?
C71 C72 H72 119.9 . . ?
C26 C72 H72 119.9 . . ?
C71 C73 C51 120.6(2) . . ?
C71 C73 H73 119.7 . . ?
C51 C73 H73 119.7 . . ?
C76 C74 H74A 109.5 . . ?
C76 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C76 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C105 C75 C98 111.4(2) . . ?
C105 C75 C12 111.04(18) . . ?
C98 C75 C12 111.89(18) . . ?
C105 C75 H75 107.4 . . ?
C98 C75 H75 107.4 . . ?
C12 C75 H75 107.4 . . ?
C27 C76 C91 112.97(16) . . ?
C27 C76 C74 111.61(16) . . ?
C91 C76 C74 110.55(16) . . ?
C27 C76 H76 107.1 . . ?
C91 C76 H76 107.1 . . ?
C74 C76 H76 107.1 . . ?
C16 C77 H77A 109.5 . . ?
C16 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C16 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C49 C78 H78A 109.5 . . ?
C49 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C49 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C17 C79 H79A 109.5 . . ?
C17 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C17 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C49 C80 H80A 109.5 . . ?
C49 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C49 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C57 C81 H81A 109.5 . . ?
C57 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C57 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C47 C82 H82A 109.5 . . ?
C47 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C47 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C56 C83 H83A 109.5 . . ?
C56 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C56 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C56 C84 H84A 109.5 . . ?
C56 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C56 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C29 C85 C103 111.33(19) . . ?
C29 C85 C92 110.65(18) . . ?
C103 C85 C92 111.74(19) . . ?
C29 C85 H85 107.6 . . ?
C103 C85 H85 107.6 . . ?
C92 C85 H85 107.6 . . ?
C57 C86 H86A 109.5 . . ?
C57 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C57 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C54 C87 H87A 109.5 . . ?
C54 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C54 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C61 C88 H88A 109.5 . . ?
C61 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C61 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C16 C89 H89A 109.5 . . ?
C16 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C16 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C99 C90 C95 114.2(2) . . ?
C99 C90 H90A 108.7 . . ?
C95 C90 H90A 108.7 . . ?
C99 C90 H90B 108.7 . . ?
C95 C90 H90B 108.7 . . ?
H90A C90 H90B 107.6 . . ?
C76 C91 H91A 109.5 . . ?
C76 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C76 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C85 C92 H92A 109.5 . . ?
C85 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C85 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C52 C93 H93A 109.5 . . ?
C52 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C52 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C52 C94 H94A 109.5 . . ?
C52 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C52 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C100 C95 C90 112.5(2) . . ?
C100 C95 H95A 109.1 . . ?
C90 C95 H95A 109.1 . . ?
C100 C95 H95B 109.1 . . ?
C90 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C54 C96 H96A 109.5 . . ?
C54 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C54 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C17 C97 H97A 109.5 . . ?
C17 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C17 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C75 C98 H98A 109.5 . . ?
C75 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C75 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C90 C99 C107 112.9(2) . . ?
C90 C99 H99A 109.0 . . ?
C107 C99 H99A 109.0 . . ?
C90 C99 H99B 109.0 . . ?
C107 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
C95 C100 H10A 109.5 . . ?
C95 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C95 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C106 C101 C102 114.5(3) . . ?
C106 C101 H10D 108.6 . . ?
C102 C101 H10D 108.6 . . ?
C106 C101 H10E 108.6 . . ?
C102 C101 H10E 108.6 . . ?
H10D C101 H10E 107.6 . . ?
C109 C102 C101 112.2(3) . . ?
C109 C102 H10F 109.2 . . ?
C101 C102 H10F 109.2 . . ?
C109 C102 H10G 109.2 . . ?
C101 C102 H10G 109.2 . . ?
H10F C102 H10G 107.9 . . ?
C85 C103 H10H 109.5 . . ?
C85 C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C85 C103 H10J 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C64 B1 Cl1 116.75(13) . . ?
C64 B1 Ge1 94.82(11) . . ?
Cl1 B1 Ge1 108.96(9) . . ?
C64 B1 Ge2 79.87(10) . . ?
Cl1 B1 Ge2 111.78(9) . . ?
Ge1 B1 Ge2 136.63(9) . . ?
C75 C105 H10K 109.5 . . ?
C75 C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C75 C105 H10M 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C101 C106 C108 113.9(3) . . ?
C101 C106 H10N 108.8 . . ?
C108 C106 H10N 108.8 . . ?
C101 C106 H10O 108.8 . . ?
C108 C106 H10O 108.8 . . ?
H10N C106 H10O 107.7 . . ?
C99 C107 H10P 109.5 . . ?
C99 C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C99 C107 H10R 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C106 C108 H10S 109.5 . . ?
C106 C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C106 C108 H10U 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C102 C109 H10V 109.5 . . ?
C102 C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
C102 C109 H10X 109.5 . . ?
H10V C109 H10X 109.5 . . ?
H10W C109 H10X 109.5 . . ?

_refine_diff_density_max         0.920
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_rk337_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2418129'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen, Anorganische Chemie
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;

_vrf_PLAT910_rk337_0m_a_sq       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: Reflections effected by the beamstop were omitted
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H116 B Cl Ge2 O'
_chemical_formula_weight         1465.37

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 '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'

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

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

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

_cell_length_a                   13.5962(4)
_cell_length_b                   16.6710(5)
_cell_length_c                   20.1773(6)
_cell_angle_alpha                81.8234(16)
_cell_angle_beta                 87.2510(15)
_cell_angle_gamma                84.0915(14)
_cell_volume                     4500.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.61

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    0.740
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127644
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.530
_diffrn_reflns_theta_max         28.796
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             23374
_reflns_number_gt                18586
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+2.1347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         23374
_refine_ls_number_parameters     930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_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 0.22077(2) 0.26869(2) 0.80720(2) 0.00873(5) Uani 1 1 d . . . . .
Cl1 Cl 0.42274(3) 0.24676(3) 0.88505(2) 0.01530(9) Uani 1 1 d . . . . .
O1 O 0.28955(9) 0.21983(8) 0.67408(6) 0.0127(3) Uani 1 1 d . . . . .
C3 C 0.16863(13) 0.52938(11) 0.91147(9) 0.0133(3) Uani 1 1 d . . . . .
H3 H 0.208616 0.546063 0.943361 0.016 Uiso 1 1 calc R U . . .
C4 C 0.08226(12) 0.42481(10) 0.87405(9) 0.0104(3) Uani 1 1 d . . . . .
C5 C 0.16431(13) 0.39600(11) 0.98793(9) 0.0126(3) Uani 1 1 d . . . . .
H5 H 0.140271 0.341725 0.985888 0.015 Uiso 1 1 calc R U . . .
C6 C 0.77454(13) 0.22304(12) 0.78785(9) 0.0143(4) Uani 1 1 d . . . . .
H6 H 0.834988 0.203309 0.808925 0.017 Uiso 1 1 calc R U . . .
C7 C 0.14028(13) 0.24599(11) 0.73342(9) 0.0113(3) Uani 1 1 d . . . . .
C8 C 0.14055(13) 0.58421(11) 0.85550(9) 0.0128(3) Uani 1 1 d . . . . .
C9 C 0.13959(12) 0.45014(11) 0.92216(9) 0.0108(3) Uani 1 1 d . . . . .
C10 C 0.04986(13) 0.48042(11) 0.81840(9) 0.0122(3) Uani 1 1 d . . . . .
C11 C 0.58738(14) 0.40911(12) 0.88090(10) 0.0156(4) Uani 1 1 d . . . . .
H11 H 0.583446 0.351573 0.873274 0.019 Uiso 1 1 calc R U . . .
C12 C 0.08047(13) 0.55864(11) 0.80998(9) 0.0135(3) Uani 1 1 d . . . . .
H12 H 0.059698 0.595810 0.771941 0.016 Uiso 1 1 calc R U . . .
C13 C 0.27553(14) 0.38236(12) 0.99915(10) 0.0165(4) Uani 1 1 d . . . . .
H13A H 0.308640 0.354929 0.963141 0.025 Uiso 1 1 calc R U . . .
H13B H 0.287531 0.348430 1.042342 0.025 Uiso 1 1 calc R U . . .
H13C H 0.301724 0.434966 0.999167 0.025 Uiso 1 1 calc R U . . .
C14 C 0.51787(13) 0.08613(11) 0.73601(9) 0.0113(3) Uani 1 1 d . . . . .
C15 C -0.04385(13) 0.33365(11) 0.91806(9) 0.0137(4) Uani 1 1 d . . . . .
H15 H -0.085813 0.381689 0.923331 0.016 Uiso 1 1 calc R U . . .
C16 C 0.16717(14) 0.67151(11) 0.84375(10) 0.0163(4) Uani 1 1 d . . . . .
H16 H 0.181196 0.685933 0.794633 0.020 Uiso 1 1 calc R U . . .
C17 C 0.24175(13) -0.04480(11) 0.95531(9) 0.0130(3) Uani 1 1 d . . . . .
C18 C 0.60074(13) 0.45973(12) 0.81291(9) 0.0143(4) Uani 1 1 d . . . . .
C19 C 0.11333(12) 0.26959(11) 0.87792(9) 0.0101(3) Uani 1 1 d . . . . .
C20 C -0.07681(13) 0.25833(12) 0.94072(10) 0.0155(4) Uani 1 1 d . . . . .
H20 H -0.142729 0.254188 0.957740 0.019 Uiso 1 1 calc R U . . .
C21 C 0.13012(13) 0.04888(11) 0.88273(9) 0.0135(3) Uani 1 1 d . . . . .
C22 C 0.42100(13) 0.28607(11) 0.62058(9) 0.0112(3) Uani 1 1 d . . . . .
C23 C 0.26056(13) 0.02059(11) 0.98790(9) 0.0134(3) Uani 1 1 d . . . . .
H23 H 0.305437 0.011107 1.023481 0.016 Uiso 1 1 calc R U . . .
C24 C 0.62119(13) 0.42404(11) 0.75441(9) 0.0125(3) Uani 1 1 d . . . . .
C25 C 0.47013(14) 0.31606(12) 0.56152(10) 0.0158(4) Uani 1 1 d . . . . .
H25 H 0.529264 0.341325 0.563403 0.019 Uiso 1 1 calc R U . . .
C26 C 0.54312(14) 0.00892(11) 0.84997(10) 0.0167(4) Uani 1 1 d . . . . .
H26A H 0.511700 -0.037157 0.838046 0.025 Uiso 1 1 calc R U . . .
H26B H 0.532728 0.011309 0.898081 0.025 Uiso 1 1 calc R U . . .
H26C H 0.614222 0.001912 0.839062 0.025 Uiso 1 1 calc R U . . .
C27 C 0.62994(12) 0.19802(11) 0.73071(9) 0.0106(3) Uani 1 1 d . . . . .
C28 C 0.64677(13) 0.33344(11) 0.75855(9) 0.0114(3) Uani 1 1 d . . . . .
C29 C 0.33591(13) 0.24866(11) 0.61412(9) 0.0116(3) Uani 1 1 d . . . . .
C30 C 0.03619(14) 0.22702(12) 0.61936(10) 0.0168(4) Uani 1 1 d . . . . .
H30 H 0.000402 0.222041 0.581091 0.020 Uiso 1 1 calc R U . . .
C31 C 0.36440(12) 0.47733(11) 0.70725(9) 0.0118(3) Uani 1 1 d . . . . .
C32 C 0.49818(14) 0.01668(11) 0.64003(10) 0.0152(4) Uani 1 1 d . . . . .
C33 C 0.03635(13) 0.25220(11) 0.73434(10) 0.0133(3) Uani 1 1 d . . . . .
H33 H 0.000106 0.262845 0.774102 0.016 Uiso 1 1 calc R U . . .
C34 C 0.37506(15) 0.49976(12) 0.63796(10) 0.0177(4) Uani 1 1 d . . . . .
H34 H 0.380977 0.459067 0.609092 0.021 Uiso 1 1 calc R U . . .
C35 C 0.29601(13) 0.24013(11) 0.55372(9) 0.0138(4) Uani 1 1 d . . . . .
C36 C 0.05019(13) 0.34023(11) 0.88753(9) 0.0109(3) Uani 1 1 d . . . . .
C37 C 0.60671(14) 0.59436(12) 0.74853(11) 0.0182(4) Uani 1 1 d . . . . .
C38 C 0.36964(15) 0.64144(12) 0.65195(10) 0.0188(4) Uani 1 1 d . . . . .
H38 H 0.371437 0.696867 0.633140 0.023 Uiso 1 1 calc R U . . .
C39 C 0.73918(13) 0.30407(11) 0.78495(9) 0.0137(4) Uani 1 1 d . . . . .
H39 H 0.778275 0.340687 0.801173 0.016 Uiso 1 1 calc R U . . .
C40 C 0.21548(13) 0.09916(11) 0.96975(9) 0.0118(3) Uani 1 1 d . . . . .
C41 C 0.59453(14) 0.54488(12) 0.80873(10) 0.0175(4) Uani 1 1 d . . . . .
H41 H 0.581562 0.569172 0.848484 0.021 Uiso 1 1 calc R U . . .
C42 C 0.18667(13) 0.22815(11) 0.67385(9) 0.0124(3) Uani 1 1 d . . . . .
C43 C 0.26845(13) 0.37554(11) 0.77218(9) 0.0110(3) Uani 1 1 d . . . . .
H43 H 0.226509 0.421958 0.781762 0.013 Uiso 1 1 calc R U . . .
C44 C 0.35955(15) 0.62022(12) 0.72066(10) 0.0187(4) Uani 1 1 d . . . . .
H44 H 0.354424 0.661285 0.749163 0.022 Uiso 1 1 calc R U . . .
C45 C 0.43273(14) 0.30914(12) 0.49948(9) 0.0163(4) Uani 1 1 d . . . . .
H45 H 0.466697 0.329833 0.459451 0.020 Uiso 1 1 calc R U . . .
C46 C 0.72095(13) 0.17062(11) 0.75969(9) 0.0134(3) Uani 1 1 d . . . . .
H46 H 0.746465 0.115325 0.760113 0.016 Uiso 1 1 calc R U . . .
C47 C 0.58897(12) 0.27926(11) 0.73343(9) 0.0105(3) Uani 1 1 d . . . . .
C48 C 0.28912(14) -0.13089(11) 0.97557(10) 0.0155(4) Uani 1 1 d . . . . .
H48 H 0.242435 -0.168909 0.963883 0.019 Uiso 1 1 calc R U . . .
C49 C 0.37705(16) 0.58115(12) 0.61105(10) 0.0211(4) Uani 1 1 d . . . . .
H49 H 0.383598 0.595501 0.563882 0.025 Uiso 1 1 calc R U . . .
C50 C 0.35690(14) 0.53877(11) 0.74818(10) 0.0155(4) Uani 1 1 d . . . . .
H50 H 0.349907 0.524901 0.795379 0.019 Uiso 1 1 calc R U . . .
C51 C 0.47660(13) 0.02714(11) 0.70586(10) 0.0142(4) Uani 1 1 d . . . . .
H51 H 0.432456 -0.006586 0.731591 0.017 Uiso 1 1 calc R U . . .
C52 C -0.01916(13) 0.45901(11) 0.76780(10) 0.0150(4) Uani 1 1 d . . . . .
H52 H -0.030556 0.400386 0.780282 0.018 Uiso 1 1 calc R U . . .
C53 C 0.13974(13) 0.21813(12) 0.61607(9) 0.0151(4) Uani 1 1 d . . . . .
C54 C 0.56281(14) 0.06752(12) 0.60312(10) 0.0160(4) Uani 1 1 d . . . . .
H54 H 0.577892 0.061262 0.557565 0.019 Uiso 1 1 calc R U . . .
C55 C 0.23595(14) 0.16692(11) 1.00960(9) 0.0141(4) Uani 1 1 d . . . . .
H55 H 0.231361 0.219283 0.978331 0.017 Uiso 1 1 calc R U . . .
C56 C 0.17799(14) -0.02851(11) 0.90227(10) 0.0150(4) Uani 1 1 d . . . . .
H56 H 0.166504 -0.071628 0.878382 0.018 Uiso 1 1 calc R U . . .
C57 C 0.14804(13) 0.11358(11) 0.91700(9) 0.0114(3) Uani 1 1 d . . . . .
C58 C 0.05799(14) 0.05985(12) 0.82602(10) 0.0175(4) Uani 1 1 d . . . . .
H58 H 0.033913 0.118969 0.816984 0.021 Uiso 1 1 calc R U . . .
C59 C 0.58108(12) 0.13739(11) 0.69797(9) 0.0112(3) Uani 1 1 d . . . . .
C60 C 0.67556(15) 0.40971(14) 0.92537(11) 0.0237(4) Uani 1 1 d . . . . .
H60A H 0.735560 0.385246 0.904292 0.035 Uiso 1 1 calc R U . . .
H60B H 0.663111 0.378323 0.969311 0.035 Uiso 1 1 calc R U . . .
H60C H 0.684357 0.465957 0.930934 0.035 Uiso 1 1 calc R U . . .
C61 C -0.01445(13) 0.24300(12) 0.67794(10) 0.0163(4) Uani 1 1 d . . . . .
H61 H -0.084729 0.247764 0.679716 0.020 Uiso 1 1 calc R U . . .
C62 C 0.11030(15) 0.43116(12) 1.04715(10) 0.0194(4) Uani 1 1 d . . . . .
H62A H 0.133170 0.484188 1.050724 0.029 Uiso 1 1 calc R U . . .
H62B H 0.124174 0.393974 1.088517 0.029 Uiso 1 1 calc R U . . .
H62C H 0.038919 0.437848 1.040173 0.029 Uiso 1 1 calc R U . . .
C63 C 0.49733(13) 0.08814(11) 0.81049(9) 0.0115(3) Uani 1 1 d . . . . .
H63 H 0.531609 0.133684 0.823249 0.014 Uiso 1 1 calc R U . . .
C64 C 0.10743(18) 0.03489(13) 0.76144(11) 0.0256(5) Uani 1 1 d . . . . .
H64A H 0.061558 0.049891 0.724707 0.038 Uiso 1 1 calc R U . . .
H64B H 0.125090 -0.024124 0.767426 0.038 Uiso 1 1 calc R U . . .
H64C H 0.167331 0.062885 0.750784 0.038 Uiso 1 1 calc R U . . .
C65 C 0.35226(13) 0.39110(11) 0.73665(9) 0.0108(3) Uani 1 1 d . . . . .
C66 C 0.45873(16) -0.05056(12) 0.60784(11) 0.0205(4) Uani 1 1 d . . . . .
H66 H 0.430348 -0.024958 0.564153 0.025 Uiso 1 1 calc R U . . .
C67 C 0.02522(16) 0.46945(13) 0.69631(10) 0.0225(4) Uani 1 1 d . . . . .
H67A H -0.018644 0.449732 0.666360 0.034 Uiso 1 1 calc R U . . .
H67B H 0.090216 0.438114 0.695309 0.034 Uiso 1 1 calc R U . . .
H67C H 0.032512 0.527174 0.681489 0.034 Uiso 1 1 calc R U . . .
C68 C 0.08325(13) 0.19331(11) 0.90795(9) 0.0112(3) Uani 1 1 d . . . . .
C69 C 0.25884(16) 0.68488(13) 0.88021(11) 0.0228(4) Uani 1 1 d . . . . .
H69A H 0.313025 0.643970 0.871159 0.034 Uiso 1 1 calc R U . . .
H69B H 0.243705 0.679834 0.928511 0.034 Uiso 1 1 calc R U . . .
H69C H 0.278565 0.739424 0.864321 0.034 Uiso 1 1 calc R U . . .
C70 C 0.49132(15) 0.43681(14) 0.91755(11) 0.0234(4) Uani 1 1 d . . . . .
H70A H 0.435073 0.435115 0.889342 0.035 Uiso 1 1 calc R U . . .
H70B H 0.493959 0.492574 0.927049 0.035 Uiso 1 1 calc R U . . .
H70C H 0.483459 0.400465 0.959721 0.035 Uiso 1 1 calc R U . . .
C71 C 0.60591(13) 0.12696(11) 0.63058(9) 0.0137(4) Uani 1 1 d . . . . .
C72 C 0.34637(14) 0.27229(12) 0.49572(9) 0.0156(4) Uani 1 1 d . . . . .
H72 H 0.321341 0.268963 0.453135 0.019 Uiso 1 1 calc R U . . .
C73 C 0.62500(14) 0.55769(12) 0.69093(10) 0.0175(4) Uani 1 1 d . . . . .
H73 H 0.631302 0.591371 0.649119 0.021 Uiso 1 1 calc R U . . .
C74 C 0.33889(15) 0.15465(12) 1.03913(11) 0.0194(4) Uani 1 1 d . . . . .
H74A H 0.388179 0.139248 1.004983 0.029 Uiso 1 1 calc R U . . .
H74B H 0.340257 0.111406 1.077545 0.029 Uiso 1 1 calc R U . . .
H74C H 0.354155 0.205430 1.053782 0.029 Uiso 1 1 calc R U . . .
C75 C 0.20365(14) 0.19479(13) 0.55615(10) 0.0195(4) Uani 1 1 d . . . . .
C76 C 0.77961(16) 0.41672(15) 0.62575(11) 0.0259(5) Uani 1 1 d . . . . .
H76A H 0.798568 0.387464 0.587552 0.039 Uiso 1 1 calc R U . . .
H76B H 0.801145 0.382821 0.667226 0.039 Uiso 1 1 calc R U . . .
H76C H 0.811154 0.467637 0.620290 0.039 Uiso 1 1 calc R U . . .
C77 C 0.63446(13) 0.47375(11) 0.69200(9) 0.0138(4) Uani 1 1 d . . . . .
C78 C 0.66664(14) 0.43592(12) 0.62918(10) 0.0171(4) Uani 1 1 d . . . . .
H78 H 0.636404 0.383264 0.632169 0.021 Uiso 1 1 calc R U . . .
C79 C -0.01156(13) 0.18908(11) 0.93804(10) 0.0145(4) Uani 1 1 d . . . . .
H79 H -0.031583 0.137585 0.957028 0.017 Uiso 1 1 calc R U . . .
C80 C 0.63489(16) 0.48811(14) 0.56358(10) 0.0243(4) Uani 1 1 d . . . . .
H80A H 0.653193 0.457624 0.526013 0.036 Uiso 1 1 calc R U . . .
H80B H 0.668090 0.538242 0.557467 0.036 Uiso 1 1 calc R U . . .
H80C H 0.563061 0.501874 0.565293 0.036 Uiso 1 1 calc R U . . .
C81 C 0.15768(16) 0.17559(13) 1.06638(11) 0.0234(4) Uani 1 1 d . . . . .
H81A H 0.091725 0.185980 1.047553 0.035 Uiso 1 1 calc R U . . .
H81B H 0.170293 0.221111 1.089603 0.035 Uiso 1 1 calc R U . . .
H81C H 0.161136 0.125223 1.098172 0.035 Uiso 1 1 calc R U . . .
C82 C 0.38579(16) -0.14677(13) 0.93531(13) 0.0277(5) Uani 1 1 d . . . . .
H82A H 0.373161 -0.135107 0.887317 0.042 Uiso 1 1 calc R U . . .
H82B H 0.411902 -0.203890 0.946413 0.042 Uiso 1 1 calc R U . . .
H82C H 0.434160 -0.111479 0.946424 0.042 Uiso 1 1 calc R U . . .
C83 C 0.38564(13) 0.10603(11) 0.82707(9) 0.0119(3) Uani 1 1 d . . . . .
H83A H 0.369539 0.076329 0.871688 0.014 Uiso 1 1 calc R U . . .
H83B H 0.347082 0.085639 0.793681 0.014 Uiso 1 1 calc R U . . .
C84 C 0.60347(16) 0.68708(12) 0.74281(12) 0.0252(5) Uani 1 1 d . . . . .
H84 H 0.563212 0.710533 0.703213 0.030 Uiso 1 1 calc R U . . .
C85 C 0.66742(17) 0.18760(15) 0.51397(11) 0.0269(5) Uani 1 1 d . . . . .
H85A H 0.709661 0.228424 0.491959 0.040 Uiso 1 1 calc R U . . .
H85B H 0.597937 0.206515 0.505420 0.040 Uiso 1 1 calc R U . . .
H85C H 0.684675 0.136064 0.496174 0.040 Uiso 1 1 calc R U . . .
C86 C -0.12002(15) 0.50985(14) 0.77195(12) 0.0239(4) Uani 1 1 d . . . . .
H86A H -0.110993 0.567771 0.760160 0.036 Uiso 1 1 calc R U . . .
H86B H -0.148251 0.500200 0.817662 0.036 Uiso 1 1 calc R U . . .
H86C H -0.164948 0.493894 0.740671 0.036 Uiso 1 1 calc R U . . .
C87 C 0.30576(18) -0.15138(13) 1.05048(11) 0.0269(5) Uani 1 1 d . . . . .
H87A H 0.323683 -0.210054 1.061661 0.040 Uiso 1 1 calc R U . . .
H87B H 0.244934 -0.135594 1.075470 0.040 Uiso 1 1 calc R U . . .
H87C H 0.359368 -0.121682 1.062486 0.040 Uiso 1 1 calc R U . . .
C88 C 0.23620(17) 0.10216(14) 0.57009(13) 0.0294(5) Uani 1 1 d . . . . .
H88A H 0.177511 0.071994 0.576173 0.044 Uiso 1 1 calc R U . . .
H88B H 0.274637 0.090511 0.610801 0.044 Uiso 1 1 calc R U . . .
H88C H 0.277003 0.085483 0.532116 0.044 Uiso 1 1 calc R U . . .
C89 C 0.37674(18) -0.09289(14) 0.64935(12) 0.0287(5) Uani 1 1 d . . . . .
H89A H 0.350399 -0.130968 0.623573 0.043 Uiso 1 1 calc R U . . .
H89B H 0.323538 -0.052008 0.660116 0.043 Uiso 1 1 calc R U . . .
H89C H 0.403824 -0.122772 0.690925 0.043 Uiso 1 1 calc R U . . .
C90 C -0.03225(16) 0.01225(14) 0.84588(13) 0.0277(5) Uani 1 1 d . . . . .
H90A H -0.079409 0.023234 0.809693 0.042 Uiso 1 1 calc R U . . .
H90B H -0.064057 0.029315 0.886898 0.042 Uiso 1 1 calc R U . . .
H90C H -0.010866 -0.046171 0.853707 0.042 Uiso 1 1 calc R U . . .
C91 C 0.07872(18) 0.72925(13) 0.86341(13) 0.0297(5) Uani 1 1 d . . . . .
H91A H 0.094421 0.785734 0.851949 0.045 Uiso 1 1 calc R U . . .
H91B H 0.064585 0.717797 0.911724 0.045 Uiso 1 1 calc R U . . .
H91C H 0.020650 0.721101 0.839105 0.045 Uiso 1 1 calc R U . . .
C92 C 0.5552(2) 0.72297(15) 0.80364(14) 0.0371(6) Uani 1 1 d . . . . .
H92A H 0.546974 0.782497 0.793587 0.056 Uiso 1 1 calc R U . . .
H92B H 0.597471 0.706814 0.842243 0.056 Uiso 1 1 calc R U . . .
H92C H 0.490393 0.702580 0.814013 0.056 Uiso 1 1 calc R U . . .
C93 C 0.68303(16) 0.17476(14) 0.58969(10) 0.0247(5) Uani 1 1 d . . . . .
H93 H 0.680230 0.229483 0.604953 0.030 Uiso 1 1 calc R U . . .
C94 C 0.54367(19) -0.11342(15) 0.59251(14) 0.0355(6) Uani 1 1 d . . . . .
H94A H 0.518412 -0.154375 0.569208 0.053 Uiso 1 1 calc R U . . .
H94B H 0.572879 -0.139975 0.634487 0.053 Uiso 1 1 calc R U . . .
H94C H 0.594193 -0.086202 0.564011 0.053 Uiso 1 1 calc R U . . .
C95 C 0.14861(17) 0.21373(19) 0.49026(11) 0.0353(6) Uani 1 1 d . . . . .
H95A H 0.129361 0.272411 0.480935 0.053 Uiso 1 1 calc R U . . .
H95B H 0.089286 0.184380 0.494140 0.053 Uiso 1 1 calc R U . . .
H95C H 0.192012 0.196515 0.453641 0.053 Uiso 1 1 calc R U . . .
B1 B 0.35427(15) 0.19942(13) 0.82707(10) 0.0121(4) Uani 1 1 d . . . . .
Ge2 Ge 0.44811(2) 0.30206(2) 0.71198(2) 0.00881(5) Uani 1 1 d . . . . .
C97 C 0.7081(2) 0.71387(15) 0.72858(17) 0.0424(7) Uani 1 1 d . . . . .
H97A H 0.736917 0.692773 0.688289 0.064 Uiso 1 1 calc R U . . .
H97B H 0.749514 0.692453 0.766781 0.064 Uiso 1 1 calc R U . . .
H97C H 0.704646 0.773468 0.721591 0.064 Uiso 1 1 calc R U . . .
C98 C 0.78753(17) 0.1318(2) 0.60151(13) 0.0473(8) Uani 1 1 d . . . . .
H98A H 0.791360 0.077305 0.588041 0.071 Uiso 1 1 calc R U . . .
H98B H 0.801815 0.127108 0.649130 0.071 Uiso 1 1 calc R U . . .
H98C H 0.836041 0.163521 0.574898 0.071 Uiso 1 1 calc R U . . .
H500 H 0.4040(17) 0.2323(14) 0.7585(11) 0.022(6) Uiso 1 1 d . . . . .


_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 C43 1.9820(18) . ?
Ge1 C7 1.9897(17) . ?
Ge1 C19 1.9931(17) . ?
Ge1 B1 2.073(2) . ?
Cl1 B1 1.838(2) . ?
O1 C29 1.384(2) . ?
O1 C42 1.391(2) . ?
C3 C8 1.390(3) . ?
C3 C9 1.402(2) . ?
C3 H3 0.9500 . ?
C4 C10 1.408(2) . ?
C4 C9 1.409(2) . ?
C4 C36 1.503(2) . ?
C5 C9 1.526(2) . ?
C5 C62 1.529(3) . ?
C5 C13 1.529(2) . ?
C5 H5 1.0000 . ?
C6 C39 1.380(3) . ?
C6 C46 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C42 1.386(3) . ?
C7 C33 1.406(2) . ?
C8 C12 1.395(3) . ?
C8 C16 1.519(2) . ?
C10 C12 1.394(3) . ?
C10 C52 1.521(2) . ?
C11 C18 1.518(3) . ?
C11 C70 1.532(3) . ?
C11 C60 1.533(3) . ?
C11 H11 1.0000 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C59 1.400(3) . ?
C14 C51 1.403(2) . ?
C14 C63 1.520(2) . ?
C15 C20 1.385(3) . ?
C15 C36 1.400(2) . ?
C15 H15 0.9500 . ?
C16 C69 1.528(3) . ?
C16 C91 1.534(3) . ?
C16 H16 1.0000 . ?
C17 C56 1.389(3) . ?
C17 C23 1.401(3) . ?
C17 C48 1.520(2) . ?
C18 C24 1.399(3) . ?
C18 C41 1.404(3) . ?
C19 C36 1.415(2) . ?
C19 C68 1.420(2) . ?
C20 C79 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C56 1.397(3) . ?
C21 C57 1.408(2) . ?
C21 C58 1.522(3) . ?
C22 C29 1.389(2) . ?
C22 C25 1.393(3) . ?
C22 Ge2 1.9579(17) . ?
C23 C40 1.395(2) . ?
C23 H23 0.9500 . ?
C24 C77 1.420(3) . ?
C24 C28 1.506(3) . ?
C25 C45 1.397(3) . ?
C25 H25 0.9500 . ?
C26 C63 1.531(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C46 1.399(2) . ?
C27 C47 1.418(2) . ?
C27 C59 1.507(2) . ?
C28 C39 1.402(2) . ?
C28 C47 1.416(2) . ?
C29 C35 1.389(2) . ?
C30 C61 1.384(3) . ?
C30 C53 1.400(3) . ?
C30 H30 0.9500 . ?
C31 C50 1.397(3) . ?
C31 C34 1.399(3) . ?
C31 C65 1.497(2) . ?
C32 C51 1.378(3) . ?
C32 C54 1.399(3) . ?
C32 C66 1.526(3) . ?
C33 C61 1.394(3) . ?
C33 H33 0.9500 . ?
C34 C49 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C72 1.395(3) . ?
C35 C75 1.526(3) . ?
C37 C41 1.381(3) . ?
C37 C73 1.389(3) . ?
C37 C84 1.530(3) . ?
C38 C49 1.381(3) . ?
C38 C44 1.385(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C57 1.417(2) . ?
C40 C55 1.531(2) . ?
C41 H41 0.9500 . ?
C42 C53 1.394(2) . ?
C43 C65 1.345(2) . ?
C43 H43 0.9500 . ?
C44 C50 1.395(3) . ?
C44 H44 0.9500 . ?
C45 C72 1.390(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 Ge2 1.9704(17) . ?
C48 C87 1.524(3) . ?
C48 C82 1.531(3) . ?
C48 H48 1.0000 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C67 1.530(3) . ?
C52 C86 1.541(3) . ?
C52 H52 1.0000 . ?
C53 C75 1.527(3) . ?
C54 C71 1.393(3) . ?
C54 H54 0.9500 . ?
C55 C74 1.530(3) . ?
C55 C81 1.538(3) . ?
C55 H55 1.0000 . ?
C56 H56 0.9500 . ?
C57 C68 1.510(2) . ?
C58 C64 1.528(3) . ?
C58 C90 1.536(3) . ?
C58 H58 1.0000 . ?
C59 C71 1.416(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C83 1.547(2) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 Ge2 1.9747(18) . ?
C66 C94 1.528(3) . ?
C66 C89 1.532(3) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C79 1.402(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C93 1.522(3) . ?
C72 H72 0.9500 . ?
C73 C77 1.389(3) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C95 1.534(3) . ?
C75 C88 1.551(3) . ?
C76 C78 1.537(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.521(3) . ?
C78 C80 1.531(3) . ?
C78 H78 1.0000 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 B1 1.571(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C92 1.531(3) . ?
C84 C97 1.537(3) . ?
C84 H84 1.0000 . ?
C85 C93 1.534(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C98 1.537(4) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
B1 H500 1.56(2) . ?
Ge2 H500 1.54(2) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 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
C43 Ge1 C7 103.28(7) . . ?
C43 Ge1 C19 116.16(7) . . ?
C7 Ge1 C19 97.63(7) . . ?
C43 Ge1 B1 100.37(8) . . ?
C7 Ge1 B1 119.25(8) . . ?
C19 Ge1 B1 119.88(8) . . ?
C29 O1 C42 114.96(14) . . ?
C8 C3 C9 121.83(16) . . ?
C8 C3 H3 119.1 . . ?
C9 C3 H3 119.1 . . ?
C10 C4 C9 119.89(16) . . ?
C10 C4 C36 121.95(15) . . ?
C9 C4 C36 117.93(16) . . ?
C9 C5 C62 110.79(15) . . ?
C9 C5 C13 112.52(15) . . ?
C62 C5 C13 110.17(15) . . ?
C9 C5 H5 107.7 . . ?
C62 C5 H5 107.7 . . ?
C13 C5 H5 107.7 . . ?
C39 C6 C46 119.41(16) . . ?
C39 C6 H6 120.3 . . ?
C46 C6 H6 120.3 . . ?
C42 C7 C33 115.25(16) . . ?
C42 C7 Ge1 119.69(12) . . ?
C33 C7 Ge1 124.90(14) . . ?
C3 C8 C12 117.95(16) . . ?
C3 C8 C16 123.21(16) . . ?
C12 C8 C16 118.74(17) . . ?
C3 C9 C4 119.05(16) . . ?
C3 C9 C5 119.04(15) . . ?
C4 C9 C5 121.75(16) . . ?
C12 C10 C4 118.86(16) . . ?
C12 C10 C52 118.66(16) . . ?
C4 C10 C52 122.47(16) . . ?
C18 C11 C70 112.12(16) . . ?
C18 C11 C60 111.83(16) . . ?
C70 C11 C60 109.80(16) . . ?
C18 C11 H11 107.6 . . ?
C70 C11 H11 107.6 . . ?
C60 C11 H11 107.6 . . ?
C10 C12 C8 122.29(17) . . ?
C10 C12 H12 118.9 . . ?
C8 C12 H12 118.9 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C59 C14 C51 119.35(17) . . ?
C59 C14 C63 122.26(16) . . ?
C51 C14 C63 118.26(16) . . ?
C20 C15 C36 121.18(17) . . ?
C20 C15 H15 119.4 . . ?
C36 C15 H15 119.4 . . ?
C8 C16 C69 113.88(16) . . ?
C8 C16 C91 110.01(16) . . ?
C69 C16 C91 110.00(17) . . ?
C8 C16 H16 107.6 . . ?
C69 C16 H16 107.6 . . ?
C91 C16 H16 107.6 . . ?
C56 C17 C23 117.57(16) . . ?
C56 C17 C48 120.00(16) . . ?
C23 C17 C48 122.44(16) . . ?
C24 C18 C41 118.92(18) . . ?
C24 C18 C11 122.02(17) . . ?
C41 C18 C11 119.04(17) . . ?
C36 C19 C68 117.53(16) . . ?
C36 C19 Ge1 123.03(13) . . ?
C68 C19 Ge1 117.49(13) . . ?
C15 C20 C79 118.64(17) . . ?
C15 C20 H20 120.7 . . ?
C79 C20 H20 120.7 . . ?
C56 C21 C57 119.24(17) . . ?
C56 C21 C58 118.59(16) . . ?
C57 C21 C58 122.15(16) . . ?
C29 C22 C25 116.83(16) . . ?
C29 C22 Ge2 115.28(13) . . ?
C25 C22 Ge2 127.42(13) . . ?
C40 C23 C17 122.08(17) . . ?
C40 C23 H23 119.0 . . ?
C17 C23 H23 119.0 . . ?
C18 C24 C77 120.10(17) . . ?
C18 C24 C28 120.19(16) . . ?
C77 C24 C28 118.86(16) . . ?
C22 C25 C45 120.23(17) . . ?
C22 C25 H25 119.9 . . ?
C45 C25 H25 119.9 . . ?
C63 C26 H26A 109.5 . . ?
C63 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C63 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C46 C27 C47 119.61(16) . . ?
C46 C27 C59 116.57(16) . . ?
C47 C27 C59 123.82(15) . . ?
C39 C28 C47 119.46(17) . . ?
C39 C28 C24 115.28(15) . . ?
C47 C28 C24 125.06(15) . . ?
O1 C29 C35 120.10(15) . . ?
O1 C29 C22 114.82(15) . . ?
C35 C29 C22 125.08(17) . . ?
C61 C30 C53 120.51(17) . . ?
C61 C30 H30 119.7 . . ?
C53 C30 H30 119.7 . . ?
C50 C31 C34 118.14(17) . . ?
C50 C31 C65 120.42(16) . . ?
C34 C31 C65 121.22(16) . . ?
C51 C32 C54 117.87(17) . . ?
C51 C32 C66 122.47(18) . . ?
C54 C32 C66 119.58(17) . . ?
C61 C33 C7 121.14(18) . . ?
C61 C33 H33 119.4 . . ?
C7 C33 H33 119.4 . . ?
C49 C34 C31 120.49(18) . . ?
C49 C34 H34 119.8 . . ?
C31 C34 H34 119.8 . . ?
C29 C35 C72 116.35(16) . . ?
C29 C35 C75 117.90(17) . . ?
C72 C35 C75 125.73(17) . . ?
C15 C36 C19 120.50(16) . . ?
C15 C36 C4 115.72(15) . . ?
C19 C36 C4 123.39(15) . . ?
C41 C37 C73 118.15(18) . . ?
C41 C37 C84 123.02(19) . . ?
C73 C37 C84 118.81(19) . . ?
C49 C38 C44 119.30(18) . . ?
C49 C38 H38 120.3 . . ?
C44 C38 H38 120.3 . . ?
C6 C39 C28 121.35(16) . . ?
C6 C39 H39 119.3 . . ?
C28 C39 H39 119.3 . . ?
C23 C40 C57 119.22(16) . . ?
C23 C40 C55 119.24(16) . . ?
C57 C40 C55 121.47(16) . . ?
C37 C41 C18 121.92(18) . . ?
C37 C41 H41 119.0 . . ?
C18 C41 H41 119.0 . . ?
C7 C42 O1 114.81(15) . . ?
C7 C42 C53 126.03(16) . . ?
O1 C42 C53 119.16(16) . . ?
C65 C43 Ge1 128.65(14) . . ?
C65 C43 H43 115.7 . . ?
Ge1 C43 H43 115.7 . . ?
C38 C44 C50 120.26(18) . . ?
C38 C44 H44 119.9 . . ?
C50 C44 H44 119.9 . . ?
C72 C45 C25 120.71(17) . . ?
C72 C45 H45 119.6 . . ?
C25 C45 H45 119.6 . . ?
C6 C46 C27 121.02(17) . . ?
C6 C46 H46 119.5 . . ?
C27 C46 H46 119.5 . . ?
C28 C47 C27 118.71(15) . . ?
C28 C47 Ge2 125.48(13) . . ?
C27 C47 Ge2 115.33(12) . . ?
C17 C48 C87 113.42(16) . . ?
C17 C48 C82 111.00(16) . . ?
C87 C48 C82 110.66(18) . . ?
C17 C48 H48 107.1 . . ?
C87 C48 H48 107.1 . . ?
C82 C48 H48 107.1 . . ?
C38 C49 C34 120.93(19) . . ?
C38 C49 H49 119.5 . . ?
C34 C49 H49 119.5 . . ?
C44 C50 C31 120.88(18) . . ?
C44 C50 H50 119.6 . . ?
C31 C50 H50 119.6 . . ?
C32 C51 C14 121.96(17) . . ?
C32 C51 H51 119.0 . . ?
C14 C51 H51 119.0 . . ?
C10 C52 C67 112.44(16) . . ?
C10 C52 C86 110.04(16) . . ?
C67 C52 C86 111.05(17) . . ?
C10 C52 H52 107.7 . . ?
C67 C52 H52 107.7 . . ?
C86 C52 H52 107.7 . . ?
C42 C53 C30 116.20(17) . . ?
C42 C53 C75 118.40(16) . . ?
C30 C53 C75 125.34(17) . . ?
C71 C54 C32 122.52(17) . . ?
C71 C54 H54 118.7 . . ?
C32 C54 H54 118.7 . . ?
C74 C55 C40 113.35(15) . . ?
C74 C55 C81 109.04(16) . . ?
C40 C55 C81 111.00(15) . . ?
C74 C55 H55 107.7 . . ?
C40 C55 H55 107.7 . . ?
C81 C55 H55 107.7 . . ?
C17 C56 C21 122.48(17) . . ?
C17 C56 H56 118.8 . . ?
C21 C56 H56 118.8 . . ?
C21 C57 C40 119.36(16) . . ?
C21 C57 C68 121.13(16) . . ?
C40 C57 C68 118.47(16) . . ?
C21 C58 C64 111.94(17) . . ?
C21 C58 C90 111.19(17) . . ?
C64 C58 C90 110.08(17) . . ?
C21 C58 H58 107.8 . . ?
C64 C58 H58 107.8 . . ?
C90 C58 H58 107.8 . . ?
C14 C59 C71 119.81(16) . . ?
C14 C59 C27 119.80(16) . . ?
C71 C59 C27 120.14(16) . . ?
C11 C60 H60A 109.5 . . ?
C11 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C11 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C30 C61 C33 120.84(17) . . ?
C30 C61 H61 119.6 . . ?
C33 C61 H61 119.6 . . ?
C5 C62 H62A 109.5 . . ?
C5 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C5 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C14 C63 C26 109.45(15) . . ?
C14 C63 C83 111.84(14) . . ?
C26 C63 C83 112.96(15) . . ?
C14 C63 H63 107.4 . . ?
C26 C63 H63 107.4 . . ?
C83 C63 H63 107.4 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C43 C65 C31 118.23(16) . . ?
C43 C65 Ge2 121.26(13) . . ?
C31 C65 Ge2 119.88(12) . . ?
C32 C66 C94 110.02(17) . . ?
C32 C66 C89 114.17(17) . . ?
C94 C66 C89 110.02(19) . . ?
C32 C66 H66 107.5 . . ?
C94 C66 H66 107.5 . . ?
C89 C66 H66 107.5 . . ?
C52 C67 H67A 109.5 . . ?
C52 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C52 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C79 C68 C19 119.86(16) . . ?
C79 C68 C57 114.05(15) . . ?
C19 C68 C57 125.85(15) . . ?
C16 C69 H69A 109.5 . . ?
C16 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C16 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C11 C70 H70A 109.5 . . ?
C11 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C11 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C54 C71 C59 118.43(17) . . ?
C54 C71 C93 119.79(17) . . ?
C59 C71 C93 121.64(16) . . ?
C45 C72 C35 120.79(17) . . ?
C45 C72 H72 119.6 . . ?
C35 C72 H72 119.6 . . ?
C37 C73 C77 122.65(18) . . ?
C37 C73 H73 118.7 . . ?
C77 C73 H73 118.7 . . ?
C55 C74 H74A 109.5 . . ?
C55 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C55 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C35 C75 C53 106.75(15) . . ?
C35 C75 C95 111.99(17) . . ?
C53 C75 C95 112.58(17) . . ?
C35 C75 C88 108.05(16) . . ?
C53 C75 C88 107.82(17) . . ?
C95 C75 C88 109.47(19) . . ?
C78 C76 H76A 109.5 . . ?
C78 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C78 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 C24 118.22(17) . . ?
C73 C77 C78 120.83(17) . . ?
C24 C77 C78 120.75(16) . . ?
C77 C78 C80 114.55(17) . . ?
C77 C78 C76 110.45(16) . . ?
C80 C78 C76 108.40(17) . . ?
C77 C78 H78 107.7 . . ?
C80 C78 H78 107.7 . . ?
C76 C78 H78 107.7 . . ?
C20 C79 C68 121.55(17) . . ?
C20 C79 H79 119.2 . . ?
C68 C79 H79 119.2 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C55 C81 H81A 109.5 . . ?
C55 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C55 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C48 C82 H82A 109.5 . . ?
C48 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C48 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C63 C83 B1 112.31(15) . . ?
C63 C83 H83A 109.1 . . ?
B1 C83 H83A 109.1 . . ?
C63 C83 H83B 109.1 . . ?
B1 C83 H83B 109.1 . . ?
H83A C83 H83B 107.9 . . ?
C37 C84 C92 114.36(19) . . ?
C37 C84 C97 110.09(18) . . ?
C92 C84 C97 110.3(2) . . ?
C37 C84 H84 107.3 . . ?
C92 C84 H84 107.3 . . ?
C97 C84 H84 107.3 . . ?
C93 C85 H85A 109.5 . . ?
C93 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C93 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C52 C86 H86A 109.5 . . ?
C52 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C52 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C48 C87 H87A 109.5 . . ?
C48 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C48 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C75 C88 H88A 109.5 . . ?
C75 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C75 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C66 C89 H89A 109.5 . . ?
C66 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C66 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C58 C90 H90A 109.5 . . ?
C58 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C58 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C16 C91 H91A 109.5 . . ?
C16 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C16 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C84 C92 H92A 109.5 . . ?
C84 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C84 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C71 C93 C85 113.93(17) . . ?
C71 C93 C98 110.7(2) . . ?
C85 C93 C98 107.67(18) . . ?
C71 C93 H93 108.1 . . ?
C85 C93 H93 108.1 . . ?
C98 C93 H93 108.1 . . ?
C66 C94 H94A 109.5 . . ?
C66 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C66 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C75 C95 H95A 109.5 . . ?
C75 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C75 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C83 B1 Cl1 114.15(13) . . ?
C83 B1 Ge1 131.31(13) . . ?
Cl1 B1 Ge1 109.27(10) . . ?
C83 B1 H500 98.7(8) . . ?
Cl1 B1 H500 100.8(8) . . ?
Ge1 B1 H500 93.8(9) . . ?
C22 Ge2 C47 113.44(7) . . ?
C22 Ge2 C65 107.40(7) . . ?
C47 Ge2 C65 128.42(7) . . ?
C22 Ge2 H500 106.0(9) . . ?
C47 Ge2 H500 100.5(9) . . ?
C65 Ge2 H500 97.0(9) . . ?
C84 C97 H97A 109.5 . . ?
C84 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C84 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C93 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C93 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_rk329_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2418127'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen, Anorganische Chemie
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;

_vrf_PLAT910_rk329_0m_a_sq       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: Reflections effected by the beamstop were omitted
;

_vrf_PLAT230_rk329_0m_a_sq       
;
PROBLEM: Hirshfeld Test Diff for    C49      --C52     
RESPONSE: All Atomic sites are assigned correct. No
evidence of unresolved or substitutional disorder was found.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H118 B Cl Ge2 O'
_chemical_formula_weight         1467.38

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'

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

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

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

_cell_length_a                   13.7734(4)
_cell_length_b                   16.6004(5)
_cell_length_c                   20.0960(7)
_cell_angle_alpha                83.116(2)
_cell_angle_beta                 85.997(2)
_cell_angle_gamma                84.814(2)
_cell_volume                     4534.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.01

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             1564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.734
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66600
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.785
_diffrn_reflns_theta_max         26.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             18029
_reflns_number_gt                11975
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle,DSR
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+7.1392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         18029
_refine_ls_number_parameters     976
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.007
_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
Cl1 Cl 0.57853(7) 0.75351(6) 0.61207(5) 0.0260(2) Uani 1 1 d . . . . .
O1 O 0.70166(18) 0.79253(18) 0.82196(13) 0.0298(7) Uani 1 1 d . . . . .
C1 C 0.6555(3) 0.7596(3) 0.8814(2) 0.0261(9) Uani 1 1 d . . . . .
B1 B 0.6431(3) 0.8064(3) 0.6698(2) 0.0244(11) Uani 1 1 d . . . . .
C6 C 0.6942(3) 0.7670(3) 0.9420(2) 0.0332(11) Uani 1 1 d . . . . .
C7 C 0.7805(3) 0.8180(3) 0.9417(2) 0.0410(12) Uani 1 1 d . . . . .
C8 C 0.7420(4) 0.9088(3) 0.9308(3) 0.0521(14) Uani 1 1 d . . . . .
H8A H 0.797260 0.942799 0.925587 0.078 Uiso 1 1 calc R U . . .
H8B H 0.699401 0.922433 0.969717 0.078 Uiso 1 1 calc R U . . .
H8C H 0.705028 0.918735 0.890318 0.078 Uiso 1 1 calc R U . . .
C9 C 0.8343(4) 0.8021(4) 1.0063(3) 0.0633(18) Uani 1 1 d . . . . .
H9A H 0.889955 0.835564 1.002582 0.095 Uiso 1 1 calc R U . . .
H9B H 0.857744 0.744449 1.013784 0.095 Uiso 1 1 calc R U . . .
H9C H 0.789754 0.816197 1.044162 0.095 Uiso 1 1 calc R U . . .
C10 C 0.8472(3) 0.7992(3) 0.8796(2) 0.0356(11) Uani 1 1 d . . . . .
Ge1 Ge 0.77561(3) 0.74019(3) 0.68959(2) 0.02321(12) Uani 1 1 d . . . . .
C11 C 0.8037(3) 0.7884(3) 0.8217(2) 0.0307(10) Uani 1 1 d . . . . .
C12 C 0.8515(3) 0.7713(3) 0.7613(2) 0.0273(10) Uani 1 1 d . . . . .
C13 C 0.9539(3) 0.7691(3) 0.7597(2) 0.0346(11) Uani 1 1 d . . . . .
H13 H 0.991105 0.759788 0.719315 0.042 Uiso 1 1 calc R U . . .
C14 C 1.0017(3) 0.7803(3) 0.8164(2) 0.0404(12) Uani 1 1 d . . . . .
H14 H 1.070989 0.778281 0.813950 0.048 Uiso 1 1 calc R U . . .
C15 C 0.9498(3) 0.7943(3) 0.8765(2) 0.0418(12) Uani 1 1 d . . . . .
H15 H 0.983442 0.800431 0.915053 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8832(3) 0.7378(2) 0.6179(2) 0.0240(9) Uani 1 1 d . . . . .
C17 C 0.9109(3) 0.8130(3) 0.5847(2) 0.0356(7) Uani 1 1 d . . . . .
C18 C 1.0043(3) 0.8176(3) 0.5523(2) 0.0334(11) Uani 1 1 d . . . . .
H18 H 1.023295 0.868704 0.531380 0.040 Uiso 1 1 calc R U . . .
C19 C 1.0692(3) 0.7490(3) 0.5502(2) 0.0377(12) Uani 1 1 d . . . . .
H19 H 1.133671 0.753297 0.530746 0.045 Uiso 1 1 calc R U . . .
C20 C 1.0390(3) 0.6744(3) 0.5768(2) 0.0317(10) Uani 1 1 d . . . . .
H20 H 1.081851 0.626797 0.573007 0.038 Uiso 1 1 calc R U . . .
C21 C 0.9468(3) 0.6672(3) 0.6093(2) 0.0272(10) Uani 1 1 d . . . . .
C22 C 0.9165(3) 0.5820(2) 0.6267(2) 0.0260(10) Uani 1 1 d . . . . .
C23 C 0.8604(3) 0.5512(3) 0.5812(2) 0.0268(10) Uani 1 1 d . . . . .
C24 C 0.8317(3) 0.4722(3) 0.5960(2) 0.0316(10) Uani 1 1 d . . . . .
H24 H 0.793005 0.451947 0.565430 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8575(3) 0.4218(3) 0.6539(3) 0.0373(12) Uani 1 1 d . . . . .
C26 C 0.9157(3) 0.4523(3) 0.6964(2) 0.0364(12) Uani 1 1 d . . . . .
H26 H 0.935150 0.418493 0.735507 0.044 Uiso 1 1 calc R U . . .
C27 C 0.9475(3) 0.5308(3) 0.6846(2) 0.0311(10) Uani 1 1 d . . . . .
C28 C 1.0155(3) 0.5578(3) 0.7314(2) 0.0352(11) Uani 1 1 d . . . . .
H28 H 1.023975 0.616757 0.717628 0.042 Uiso 1 1 calc R U . . .
C29 C 0.9787(3) 0.5482(4) 0.8056(2) 0.0505(14) Uani 1 1 d . . . . .
H29A H 0.913353 0.576390 0.810338 0.076 Uiso 1 1 calc R U . . .
H29B H 1.023409 0.571939 0.832194 0.076 Uiso 1 1 calc R U . . .
H29C H 0.975844 0.490308 0.821534 0.076 Uiso 1 1 calc R U . . .
C30 C 1.1166(3) 0.5103(3) 0.7238(3) 0.0411(12) Uani 1 1 d . . . . .
H30A H 1.142532 0.519682 0.677079 0.062 Uiso 1 1 calc R U . . .
H30B H 1.110065 0.452046 0.736006 0.062 Uiso 1 1 calc R U . . .
H30C H 1.161224 0.529157 0.753358 0.062 Uiso 1 1 calc R U . . .
C31 C 0.8286(3) 0.3349(3) 0.6699(3) 0.0565(16) Uani 1 1 d . . . . .
H31 H 0.817808 0.326081 0.719926 0.068 Uiso 1 1 calc R U . . .
C32 C 0.9143(4) 0.2748(3) 0.6525(3) 0.0641(17) Uani 1 1 d . . . . .
H32A H 0.896235 0.219094 0.665350 0.096 Uiso 1 1 calc R U . . .
H32B H 0.970762 0.283980 0.676912 0.096 Uiso 1 1 calc R U . . .
H32C H 0.930992 0.282854 0.604111 0.096 Uiso 1 1 calc R U . . .
C33 C 0.7378(5) 0.3200(4) 0.6439(4) 0.091(2) Uani 1 1 d . . . . .
H33A H 0.745412 0.323331 0.594779 0.137 Uiso 1 1 calc R U . . .
H33B H 0.686381 0.360884 0.656893 0.137 Uiso 1 1 calc R U . . .
H33C H 0.719790 0.265578 0.662172 0.137 Uiso 1 1 calc R U . . .
C34 C 0.8356(3) 0.5997(3) 0.5145(2) 0.0277(10) Uani 1 1 d . . . . .
H503 H 0.854(3) 0.656(3) 0.516(2) 0.042 Uiso 1 1 d . U . . .
C35 C 0.7260(3) 0.6076(3) 0.5052(2) 0.0327(10) Uani 1 1 d . . . . .
H35A H 0.713414 0.635920 0.460566 0.049 Uiso 1 1 calc R U . . .
H35B H 0.692124 0.638723 0.539602 0.049 Uiso 1 1 calc R U . . .
H35C H 0.702168 0.553277 0.509322 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8913(3) 0.5619(3) 0.4559(2) 0.0374(11) Uani 1 1 d . . . . .
H36A H 0.877101 0.595822 0.413748 0.056 Uiso 1 1 calc R U . . .
H36B H 0.871028 0.507156 0.454232 0.056 Uiso 1 1 calc R U . . .
H36C H 0.961601 0.558579 0.462006 0.056 Uiso 1 1 calc R U . . .
C37 C 0.8444(3) 0.8914(3) 0.5744(2) 0.0356(7) Uani 1 1 d . . . . .
C38 C 0.7782(3) 0.8987(3) 0.5229(2) 0.0385(9) Uani 1 1 d . . . . .
C39 C 0.7624(3) 0.8276(3) 0.4847(2) 0.0372(12) Uani 1 1 d . . . . .
H39 H 0.767188 0.777133 0.517332 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6629(3) 0.8322(3) 0.4536(3) 0.0496(14) Uani 1 1 d . . . . .
H40A H 0.661620 0.873426 0.414398 0.074 Uiso 1 1 calc R U . . .
H40B H 0.610888 0.846991 0.486851 0.074 Uiso 1 1 calc R U . . .
H40C H 0.652810 0.779094 0.439761 0.074 Uiso 1 1 calc R U . . .
C41 C 0.8420(3) 0.8165(3) 0.4282(2) 0.0407(11) Uani 1 1 d . . . . .
H41A H 0.830012 0.769688 0.405412 0.061 Uiso 1 1 calc R U . . .
H41B H 0.906104 0.807215 0.447276 0.061 Uiso 1 1 calc R U . . .
H41C H 0.840426 0.865685 0.395818 0.061 Uiso 1 1 calc R U . . .
C42 C 0.8580(3) 0.9591(3) 0.6071(2) 0.0373(12) Uani 1 1 d . . . . .
C43 C 0.9288(3) 0.9556(3) 0.6610(3) 0.0435(13) Uani 1 1 d . . . . .
H43 H 0.954891 0.897531 0.670949 0.052 Uiso 1 1 calc R U . . .
C44 C 0.8800(4) 0.9832(3) 0.7265(3) 0.0537(14) Uani 1 1 d . . . . .
H44A H 0.861129 1.041810 0.719763 0.081 Uiso 1 1 calc R U . . .
H44B H 0.925911 0.971576 0.762150 0.081 Uiso 1 1 calc R U . . .
H44C H 0.821706 0.953762 0.739238 0.081 Uiso 1 1 calc R U . . .
C45 C 1.0167(4) 1.0061(4) 0.6359(4) 0.074(2) Uani 1 1 d . . . . .
H45A H 1.046415 0.987660 0.594043 0.110 Uiso 1 1 calc R U . . .
H45B H 1.065280 0.998542 0.670015 0.110 Uiso 1 1 calc R U . . .
H45C H 0.993885 1.063874 0.627957 0.110 Uiso 1 1 calc R U . . .
C46 C 0.7399(3) 1.0418(3) 0.5386(2) 0.0356(7) Uani 1 1 d . . . . .
C47 C 0.8038(4) 1.0330(3) 0.5878(2) 0.0448(13) Uani 1 1 d . . . . .
H47 H 0.812294 1.078789 0.610317 0.054 Uiso 1 1 calc R U . . .
C48 C 0.7275(3) 0.9742(3) 0.5066(2) 0.0385(9) Uani 1 1 d . . . . .
H48 H 0.682662 0.979567 0.472198 0.046 Uiso 1 1 calc R U . . .
C52 C 0.6292(4) 1.1040(3) 0.8426(2) 0.0444(12) Uani 1 1 d . . . . .
H52A H 0.610668 1.130147 0.798459 0.067 Uiso 1 1 calc R U . . .
H52B H 0.679708 1.059472 0.836898 0.067 Uiso 1 1 calc R U . . .
H52C H 0.654631 1.144157 0.867418 0.067 Uiso 1 1 calc R U . . .
C53 C 0.5406(3) 1.0705(3) 0.8814(2) 0.0364(11) Uani 1 1 d . . . . .
H53 H 0.559388 1.051012 0.928155 0.044 Uiso 1 1 calc R U . . .
C54 C 0.4575(4) 1.1387(3) 0.8859(3) 0.0623(17) Uani 1 1 d . . . . .
H54A H 0.434739 1.156694 0.841025 0.093 Uiso 1 1 calc R U . . .
H54B H 0.481618 1.184672 0.904320 0.093 Uiso 1 1 calc R U . . .
H54C H 0.403307 1.118001 0.915352 0.093 Uiso 1 1 calc R U . . .
C55 C 0.5022(3) 0.9990(3) 0.8525(2) 0.0267(9) Uani 1 1 d . . . . .
C56 C 0.5221(3) 0.9848(2) 0.7864(2) 0.0245(9) Uani 1 1 d . . . . .
H56 H 0.565584 1.017856 0.759068 0.029 Uiso 1 1 calc R U . . .
C57 C 0.4812(3) 0.9246(2) 0.75828(19) 0.0223(9) Uani 1 1 d . . . . .
C58 C 0.4190(3) 0.8737(2) 0.79858(19) 0.0224(9) Uani 1 1 d . . . . .
C59 C 0.3965(3) 0.8864(3) 0.8666(2) 0.0249(9) Uani 1 1 d . . . . .
C60 C 0.4391(3) 0.9480(3) 0.8918(2) 0.0284(10) Uani 1 1 d . . . . .
H60 H 0.424989 0.956065 0.937587 0.034 Uiso 1 1 calc R U . . .
C61 C 0.3232(3) 0.8367(3) 0.9109(2) 0.0308(10) Uani 1 1 d . . . . .
H502 H 0.317(3) 0.782(3) 0.895(2) 0.046 Uiso 1 1 d . U . . .
C62 C 0.3428(3) 0.8256(3) 0.9855(2) 0.0369(11) Uani 1 1 d . . . . .
H62A H 0.411581 0.806759 0.991003 0.055 Uiso 1 1 calc R U . . .
H62B H 0.301223 0.785329 1.009358 0.055 Uiso 1 1 calc R U . . .
H62C H 0.328217 0.877749 1.003878 0.055 Uiso 1 1 calc R U . . .
C63 C 0.2184(3) 0.8759(3) 0.9028(2) 0.0441(13) Uani 1 1 d . . . . .
H63A H 0.203838 0.881541 0.855350 0.066 Uiso 1 1 calc R U . . .
H63B H 0.212392 0.929688 0.918804 0.066 Uiso 1 1 calc R U . . .
H63C H 0.172217 0.841276 0.929155 0.066 Uiso 1 1 calc R U . . .
C64 C 0.5019(3) 0.9190(2) 0.6845(2) 0.0220(9) Uani 1 1 d . . . . .
H501 H 0.472(3) 0.874(3) 0.670(2) 0.033 Uiso 1 1 d . U . . .
C65 C 0.4616(3) 0.9971(3) 0.6433(2) 0.0305(10) Uani 1 1 d . . . . .
H65A H 0.474586 0.992069 0.595370 0.046 Uiso 1 1 calc R U . . .
H65B H 0.493486 1.043513 0.654980 0.046 Uiso 1 1 calc R U . . .
H65C H 0.391018 1.005603 0.653336 0.046 Uiso 1 1 calc R U . . .
C66 C 0.6129(3) 0.8991(2) 0.6672(2) 0.0245(9) Uani 1 1 d . . . . .
H66A H 0.629937 0.925683 0.621669 0.029 Uiso 1 1 calc R U . . .
H66B H 0.650765 0.922408 0.699281 0.029 Uiso 1 1 calc R U . . .
C67 C 0.3682(3) 0.8118(2) 0.76765(19) 0.0209(9) Uani 1 1 d . . . . .
C68 C 0.2783(3) 0.8394(3) 0.74136(19) 0.0238(9) Uani 1 1 d . . . . .
H68 H 0.254928 0.894947 0.741654 0.029 Uiso 1 1 calc R U . . .
C69 C 0.2231(3) 0.7873(2) 0.7151(2) 0.0258(9) Uani 1 1 d . . . . .
H69 H 0.162831 0.806989 0.696408 0.031 Uiso 1 1 calc R U . . .
C70 C 0.2561(3) 0.7057(3) 0.7161(2) 0.0265(9) Uani 1 1 d . . . . .
H70 H 0.216008 0.669194 0.700371 0.032 Uiso 1 1 calc R U . . .
C71 C 0.3469(3) 0.6763(2) 0.7396(2) 0.0239(9) Uani 1 1 d . . . . .
C72 C 0.4059(3) 0.7303(2) 0.76377(19) 0.0219(9) Uani 1 1 d . . . . .
C73 C 0.3698(3) 0.5852(2) 0.7389(2) 0.0259(9) Uani 1 1 d . . . . .
C74 C 0.3582(3) 0.5328(3) 0.7998(2) 0.0320(10) Uani 1 1 d . . . . .
C75 C 0.3601(3) 0.4496(3) 0.7964(2) 0.0351(11) Uani 1 1 d . . . . .
H75 H 0.353047 0.414616 0.837181 0.042 Uiso 1 1 calc R U . . .
C76 C 0.3716(3) 0.4153(3) 0.7368(2) 0.0353(11) Uani 1 1 d . . . . .
C77 C 0.3841(3) 0.4678(3) 0.6779(2) 0.0316(10) Uani 1 1 d . . . . .
H77 H 0.392765 0.445742 0.636226 0.038 Uiso 1 1 calc R U . . .
C78 C 0.3842(3) 0.5521(2) 0.6784(2) 0.0267(10) Uani 1 1 d . . . . .
C79 C 0.4000(3) 0.6049(3) 0.6113(2) 0.0255(9) Uani 1 1 d . . . . .
H79 H 0.409549 0.661230 0.621156 0.031 Uiso 1 1 calc R U . . .
C80 C 0.4916(3) 0.5737(3) 0.5712(2) 0.0371(11) Uani 1 1 d . . . . .
H80A H 0.483216 0.519144 0.559617 0.056 Uiso 1 1 calc R U . . .
H80B H 0.548426 0.571266 0.598359 0.056 Uiso 1 1 calc R U . . .
H80C H 0.501817 0.610665 0.529959 0.056 Uiso 1 1 calc R U . . .
C81 C 0.3110(3) 0.6102(3) 0.5687(2) 0.0317(10) Uani 1 1 d . . . . .
H81A H 0.325098 0.641643 0.525137 0.047 Uiso 1 1 calc R U . . .
H81B H 0.254534 0.637177 0.591974 0.047 Uiso 1 1 calc R U . . .
H81C H 0.296467 0.555250 0.561685 0.047 Uiso 1 1 calc R U . . .
C82 C 0.3411(3) 0.5668(3) 0.8666(2) 0.0353(11) Uani 1 1 d . . . . .
H82 H 0.371472 0.619828 0.862085 0.042 Uiso 1 1 calc R U . . .
C83 C 0.3889(4) 0.5111(3) 0.9243(2) 0.0503(14) Uani 1 1 d . . . . .
H83A H 0.351388 0.463560 0.936573 0.075 Uiso 1 1 calc R U . . .
H83B H 0.389933 0.541209 0.963290 0.075 Uiso 1 1 calc R U . . .
H83C H 0.455964 0.493076 0.909756 0.075 Uiso 1 1 calc R U . . .
C84 C 0.2314(4) 0.5845(4) 0.8837(3) 0.0584(16) Uani 1 1 d . . . . .
H84A H 0.203027 0.623055 0.847965 0.088 Uiso 1 1 calc R U . . .
H84B H 0.221897 0.608028 0.926330 0.088 Uiso 1 1 calc R U . . .
H84C H 0.199201 0.533708 0.887558 0.088 Uiso 1 1 calc R U . . .
C85 C 0.3700(3) 0.3240(3) 0.7361(3) 0.0408(11) Uani 1 1 d . . . . .
H85 H 0.383631 0.296958 0.782044 0.049 Uiso 1 1 calc R U . . .
C86 C 0.2693(4) 0.3030(3) 0.7197(4) 0.071(2) Uani 1 1 d . . . . .
H86A H 0.249140 0.336603 0.678684 0.106 Uiso 1 1 calc R U . . .
H86B H 0.221961 0.313533 0.756969 0.106 Uiso 1 1 calc R U . . .
H86C H 0.272169 0.245331 0.712813 0.106 Uiso 1 1 calc R U . . .
C87 C 0.4459(4) 0.2882(3) 0.6863(4) 0.0690(19) Uani 1 1 d . . . . .
H87A H 0.428176 0.307400 0.640382 0.104 Uiso 1 1 calc R U . . .
H87B H 0.448033 0.228623 0.693371 0.104 Uiso 1 1 calc R U . . .
H87C H 0.510231 0.305540 0.693262 0.104 Uiso 1 1 calc R U . . .
C94 C 0.6271(3) 0.6131(2) 0.7483(2) 0.0232(9) Uani 1 1 d . . . . .
H94 H 0.599691 0.605698 0.704842 0.028 Uiso 1 1 calc R U . A 1
C95 C 0.7355(3) 0.6316(3) 0.7298(2) 0.0373(12) Uani 1 1 d . . . . .
H95A H 0.762344 0.592156 0.698593 0.045 Uiso 1 1 calc R U . . .
H95B H 0.770640 0.617411 0.771519 0.045 Uiso 1 1 calc R U . . .
Ge2 Ge 0.54461(3) 0.70507(3) 0.78293(2) 0.02257(12) Uani 1 1 d . . . . .
C3 C 0.5274(3) 0.6840(3) 0.9332(2) 0.0313(10) Uani 1 1 d . . . . .
H3 H 0.469982 0.657000 0.931167 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5636(3) 0.6885(3) 0.9943(2) 0.0347(11) Uani 1 1 d . . . . .
H4 H 0.531319 0.663913 1.033840 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6460(3) 0.7280(3) 0.9994(2) 0.0342(11) Uani 1 1 d . . . . .
H5 H 0.670660 0.728859 1.042239 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5737(3) 0.7187(2) 0.8736(2) 0.0256(9) Uani 1 1 d . . . . .
C1_1 C 0.6485(7) 0.3756(7) 0.8632(7) 0.044(3) Uani 0.66(3) 1 d D U P B 1
H1_1 H 0.654447 0.323380 0.888443 0.052 Uiso 0.66(3) 1 calc R U P B 1
C2_1 C 0.6772(9) 0.4427(7) 0.8893(6) 0.044(3) Uani 0.66(3) 1 d D U P B 1
H2_1 H 0.703992 0.436132 0.932079 0.053 Uiso 0.66(3) 1 calc R U P B 1
C3_1 C 0.6671(9) 0.5196(7) 0.8533(5) 0.031(2) Uani 0.66(3) 1 d D U P B 1
H3_1 H 0.686883 0.565270 0.871624 0.038 Uiso 0.66(3) 1 calc R U P B 1
C4_1 C 0.6277(7) 0.5300(6) 0.7897(5) 0.0242(19) Uani 0.66(3) 1 d D U P B 1
C5_1 C 0.5995(8) 0.4615(5) 0.7646(7) 0.033(2) Uani 0.66(3) 1 d D U P B 1
H5_1 H 0.571825 0.467464 0.722125 0.040 Uiso 0.66(3) 1 calc R U P B 1
C6_1 C 0.6111(6) 0.3850(6) 0.8003(8) 0.043(3) Uani 0.66(3) 1 d D U P B 1
H6_1 H 0.593449 0.338875 0.781626 0.051 Uiso 0.66(3) 1 calc R U P B 1
C1_2 C 0.6587(13) 0.4007(14) 0.8923(13) 0.045(5) Uani 0.34(3) 1 d D U P B 2
H1_2 H 0.667304 0.352257 0.922381 0.054 Uiso 0.34(3) 1 calc R U P B 2
C2_2 C 0.6979(13) 0.4705(14) 0.9066(10) 0.039(4) Uani 0.34(3) 1 d D U P B 2
H2_2 H 0.733165 0.469430 0.945675 0.047 Uiso 0.34(3) 1 calc R U P B 2
C3_2 C 0.6852(17) 0.5412(12) 0.8635(10) 0.028(4) Uani 0.34(3) 1 d D U P B 2
H3_2 H 0.710475 0.589471 0.873426 0.034 Uiso 0.34(3) 1 calc R U P B 2
C4_2 C 0.6353(15) 0.5418(10) 0.8056(10) 0.0232(9) Uani 0.34(3) 1 d D U P B 2
C5_2 C 0.5960(16) 0.4715(10) 0.7925(13) 0.036(4) Uani 0.34(3) 1 d D U P B 2
H5_2 H 0.560742 0.472389 0.753371 0.043 Uiso 0.34(3) 1 calc R U P B 2
C6_2 C 0.6076(12) 0.3999(10) 0.8357(15) 0.042(4) Uani 0.34(3) 1 d D U P B 2
H6_2 H 0.581189 0.351721 0.826566 0.050 Uiso 0.34(3) 1 calc R U P B 2
C1_3 C 0.6545(9) 1.1750(7) 0.5656(5) 0.050(3) Uani 0.567(8) 1 d D U P C 1
H1A_3 H 0.719942 1.193025 0.567585 0.075 Uiso 0.567(8) 1 calc R U P C 1
H1B_3 H 0.631451 1.151566 0.610339 0.075 Uiso 0.567(8) 1 calc R U P C 1
H1C_3 H 0.609661 1.221701 0.550092 0.075 Uiso 0.567(8) 1 calc R U P C 1
C2_3 C 0.6582(7) 1.1112(5) 0.5171(4) 0.0408(11) Uani 0.567(8) 1 d D U P C 1
H2_3 H 0.593574 1.087652 0.519452 0.049 Uiso 0.567(8) 1 calc R U P C 1
C3_3 C 0.6825(8) 1.1483(10) 0.4453(5) 0.0407(11) Uani 0.567(8) 1 d D U P C 1
H3A_3 H 0.677244 1.107782 0.414355 0.061 Uiso 0.567(8) 1 calc R U P C 1
H3B_3 H 0.749315 1.165033 0.441652 0.061 Uiso 0.567(8) 1 calc R U P C 1
H3C_3 H 0.636737 1.195818 0.433907 0.061 Uiso 0.567(8) 1 calc R U P C 1
C1_4 C 0.7008(10) 1.1504(13) 0.4433(6) 0.0317(10) Uani 0.433(8) 1 d D U P C 2
H1A_4 H 0.764534 1.137526 0.420488 0.047 Uiso 0.433(8) 1 calc R U P C 2
H1B_4 H 0.679111 1.207750 0.430699 0.047 Uiso 0.433(8) 1 calc R U P C 2
H1C_4 H 0.653184 1.115817 0.430006 0.047 Uiso 0.433(8) 1 calc R U P C 2
C2_4 C 0.7094(7) 1.1350(6) 0.5198(4) 0.0255(9) Uani 0.433(8) 1 d D U P C 2
H200_4 H 0.759406 1.168636 0.533846 0.031 Uiso 0.433(8) 1 calc R U P C 2
C3_4 C 0.6131(8) 1.1512(9) 0.5583(7) 0.038(3) Uani 0.433(8) 1 d D U P C 2
H3A_4 H 0.588282 1.208026 0.546956 0.056 Uiso 0.433(8) 1 calc R U P C 2
H3B_4 H 0.622421 1.141015 0.606631 0.056 Uiso 0.433(8) 1 calc R U P C 2
H3C_4 H 0.566152 1.115106 0.546507 0.056 Uiso 0.433(8) 1 calc R U P C 2
H500 H 0.592(3) 0.780(3) 0.734(2) 0.045(13) Uiso 1 1 d . . . . .


_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
Cl1 B1 1.854(5) . ?
O1 C1 1.389(4) . ?
O1 C11 1.400(4) . ?
C1 C6 1.387(6) . ?
C1 C2 1.393(6) . ?
B1 C66 1.553(6) . ?
B1 Ge1 2.081(4) . ?
C6 C5 1.408(6) . ?
C6 C7 1.519(6) . ?
C7 C9 1.523(7) . ?
C7 C10 1.542(6) . ?
C7 C8 1.547(7) . ?
C10 C11 1.383(6) . ?
C10 C15 1.406(6) . ?
Ge1 C12 1.980(4) . ?
Ge1 C16 1.994(4) . ?
Ge1 C95 1.995(4) . ?
C11 C12 1.388(5) . ?
C12 C13 1.405(5) . ?
C13 C14 1.394(6) . ?
C14 C15 1.394(6) . ?
C16 C17 1.413(6) . ?
C16 C21 1.419(5) . ?
C17 C18 1.406(5) . ?
C17 C37 1.525(6) . ?
C18 C19 1.387(6) . ?
C19 C20 1.376(6) . ?
C20 C21 1.395(5) . ?
C21 C22 1.505(6) . ?
C22 C23 1.405(6) . ?
C22 C27 1.424(6) . ?
C23 C24 1.395(6) . ?
C23 C34 1.523(6) . ?
C24 C25 1.397(6) . ?
C25 C26 1.379(7) . ?
C25 C31 1.522(7) . ?
C26 C27 1.400(6) . ?
C27 C28 1.504(6) . ?
C28 C29 1.536(6) . ?
C28 C30 1.543(5) . ?
C31 C33 1.442(8) . ?
C31 C32 1.525(7) . ?
C34 C35 1.525(5) . ?
C34 C36 1.529(6) . ?
C37 C42 1.402(7) . ?
C37 C38 1.413(7) . ?
C38 C48 1.393(6) . ?
C38 C39 1.521(7) . ?
C39 C40 1.537(6) . ?
C39 C41 1.539(6) . ?
C42 C47 1.404(6) . ?
C42 C43 1.499(7) . ?
C43 C44 1.536(7) . ?
C43 C45 1.556(7) . ?
C46 C47 1.356(7) . ?
C46 C48 1.388(7) . ?
C46 C2_4 1.573(10) . ?
C46 C2_3 1.580(9) . ?
C52 C53 1.515(6) . ?
C53 C55 1.533(6) . ?
C53 C54 1.540(7) . ?
C55 C56 1.382(6) . ?
C55 C60 1.404(6) . ?
C56 C57 1.385(6) . ?
C57 C58 1.405(5) . ?
C57 C64 1.503(5) . ?
C58 C59 1.416(5) . ?
C58 C67 1.508(6) . ?
C59 C60 1.386(6) . ?
C59 C61 1.530(5) . ?
C61 C62 1.529(6) . ?
C61 C63 1.540(6) . ?
C64 C65 1.532(6) . ?
C64 C66 1.558(5) . ?
C67 C68 1.398(5) . ?
C67 C72 1.414(5) . ?
C68 C69 1.374(6) . ?
C69 C70 1.387(6) . ?
C70 C71 1.395(5) . ?
C71 C72 1.410(6) . ?
C71 C73 1.519(6) . ?
C72 Ge2 1.973(4) . ?
C73 C78 1.388(6) . ?
C73 C74 1.422(6) . ?
C74 C75 1.388(6) . ?
C74 C82 1.514(6) . ?
C75 C76 1.382(6) . ?
C76 C77 1.392(6) . ?
C76 C85 1.519(6) . ?
C77 C78 1.402(6) . ?
C78 C79 1.531(6) . ?
C79 C81 1.534(6) . ?
C79 C80 1.534(5) . ?
C82 C84 1.536(7) . ?
C82 C83 1.541(6) . ?
C85 C87 1.526(7) . ?
C85 C86 1.528(7) . ?
C94 C4_1 1.524(9) . ?
C94 C4_2 1.551(18) . ?
C94 C95 1.562(5) . ?
C94 Ge2 1.984(4) . ?
Ge2 C2 1.937(4) . ?
C3 C4 1.369(6) . ?
C3 C2 1.402(5) . ?
C4 C5 1.376(6) . ?
C1_1 C2_1 1.385(10) . ?
C1_1 C6_1 1.385(10) . ?
C2_1 C3_1 1.390(9) . ?
C3_1 C4_1 1.409(8) . ?
C4_1 C5_1 1.393(9) . ?
C5_1 C6_1 1.383(8) . ?
C1_2 C6_2 1.382(13) . ?
C1_2 C2_2 1.388(13) . ?
C2_2 C3_2 1.377(12) . ?
C3_2 C4_2 1.392(12) . ?
C4_2 C5_2 1.390(12) . ?
C5_2 C6_2 1.389(12) . ?
C1_3 C2_3 1.518(10) . ?
C2_3 C3_3 1.525(10) . ?
C1_4 C2_4 1.539(12) . ?
C2_4 C3_4 1.508(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C11 115.0(3) . . ?
C6 C1 O1 119.3(4) . . ?
C6 C1 C2 125.5(4) . . ?
O1 C1 C2 115.2(4) . . ?
C66 B1 Cl1 114.3(3) . . ?
C66 B1 Ge1 130.9(3) . . ?
Cl1 B1 Ge1 108.7(2) . . ?
C1 C6 C5 115.5(4) . . ?
C1 C6 C7 118.6(4) . . ?
C5 C6 C7 125.8(4) . . ?
C6 C7 C9 113.3(4) . . ?
C6 C7 C10 105.9(4) . . ?
C9 C7 C10 112.3(4) . . ?
C6 C7 C8 108.0(4) . . ?
C9 C7 C8 109.3(5) . . ?
C10 C7 C8 107.8(4) . . ?
C11 C10 C15 116.8(4) . . ?
C11 C10 C7 118.2(4) . . ?
C15 C10 C7 125.0(4) . . ?
C12 Ge1 C16 97.78(16) . . ?
C12 Ge1 C95 101.67(19) . . ?
C16 Ge1 C95 115.38(17) . . ?
C12 Ge1 B1 118.09(18) . . ?
C16 Ge1 B1 119.83(16) . . ?
C95 Ge1 B1 103.22(18) . . ?
C10 C11 C12 126.4(4) . . ?
C10 C11 O1 119.2(4) . . ?
C12 C11 O1 114.4(4) . . ?
C11 C12 C13 115.0(4) . . ?
C11 C12 Ge1 119.4(3) . . ?
C13 C12 Ge1 125.2(3) . . ?
C14 C13 C12 121.1(4) . . ?
C13 C14 C15 121.3(4) . . ?
C14 C15 C10 119.4(4) . . ?
C17 C16 C21 117.7(3) . . ?
C17 C16 Ge1 118.0(3) . . ?
C21 C16 Ge1 122.7(3) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 C37 114.2(4) . . ?
C16 C17 C37 125.7(4) . . ?
C19 C18 C17 121.1(4) . . ?
C20 C19 C18 119.1(4) . . ?
C19 C20 C21 121.4(4) . . ?
C20 C21 C16 120.2(4) . . ?
C20 C21 C22 116.2(3) . . ?
C16 C21 C22 123.2(3) . . ?
C23 C22 C27 119.5(4) . . ?
C23 C22 C21 117.9(4) . . ?
C27 C22 C21 122.5(4) . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 C34 119.2(4) . . ?
C22 C23 C34 121.6(4) . . ?
C23 C24 C25 122.7(4) . . ?
C26 C25 C24 117.2(4) . . ?
C26 C25 C31 119.4(4) . . ?
C24 C25 C31 123.3(5) . . ?
C25 C26 C27 123.1(4) . . ?
C26 C27 C22 118.3(4) . . ?
C26 C27 C28 119.8(4) . . ?
C22 C27 C28 121.9(4) . . ?
C27 C28 C29 114.3(4) . . ?
C27 C28 C30 109.7(4) . . ?
C29 C28 C30 109.2(4) . . ?
C33 C31 C25 115.0(5) . . ?
C33 C31 C32 114.1(6) . . ?
C25 C31 C32 110.0(4) . . ?
C23 C34 C35 111.9(3) . . ?
C23 C34 C36 110.9(3) . . ?
C35 C34 C36 110.4(4) . . ?
C42 C37 C38 120.1(4) . . ?
C42 C37 C17 121.4(4) . . ?
C38 C37 C17 117.8(4) . . ?
C48 C38 C37 118.1(5) . . ?
C48 C38 C39 119.7(4) . . ?
C37 C38 C39 122.2(4) . . ?
C38 C39 C40 115.3(4) . . ?
C38 C39 C41 111.9(4) . . ?
C40 C39 C41 107.5(4) . . ?
C37 C42 C47 118.3(5) . . ?
C37 C42 C43 122.5(4) . . ?
C47 C42 C43 119.2(5) . . ?
C42 C43 C44 112.3(4) . . ?
C42 C43 C45 110.7(5) . . ?
C44 C43 C45 110.9(5) . . ?
C47 C46 C48 117.9(4) . . ?
C47 C46 C2_4 109.3(6) . . ?
C48 C46 C2_4 131.6(6) . . ?
C47 C46 C2_3 132.3(5) . . ?
C48 C46 C2_3 108.7(5) . . ?
C46 C47 C42 123.0(5) . . ?
C46 C48 C38 122.6(5) . . ?
C52 C53 C55 114.4(4) . . ?
C52 C53 C54 110.1(4) . . ?
C55 C53 C54 109.1(4) . . ?
C56 C55 C60 117.0(4) . . ?
C56 C55 C53 122.3(4) . . ?
C60 C55 C53 120.5(4) . . ?
C55 C56 C57 122.8(4) . . ?
C56 C57 C58 119.3(4) . . ?
C56 C57 C64 118.1(4) . . ?
C58 C57 C64 122.5(4) . . ?
C57 C58 C59 119.7(4) . . ?
C57 C58 C67 119.9(3) . . ?
C59 C58 C67 120.1(3) . . ?
C60 C59 C58 118.4(4) . . ?
C60 C59 C61 120.1(4) . . ?
C58 C59 C61 121.4(4) . . ?
C59 C60 C55 122.8(4) . . ?
C62 C61 C59 114.0(4) . . ?
C62 C61 C63 108.5(3) . . ?
C59 C61 C63 110.7(4) . . ?
C57 C64 C65 110.5(3) . . ?
C57 C64 C66 111.4(3) . . ?
C65 C64 C66 111.9(3) . . ?
B1 C66 C64 113.3(3) . . ?
C68 C67 C72 119.7(4) . . ?
C68 C67 C58 115.9(3) . . ?
C72 C67 C58 124.4(3) . . ?
C69 C68 C67 121.0(4) . . ?
C68 C69 C70 119.5(4) . . ?
C69 C70 C71 121.2(4) . . ?
C70 C71 C72 119.4(4) . . ?
C70 C71 C73 114.1(4) . . ?
C72 C71 C73 126.4(3) . . ?
C71 C72 C67 118.7(3) . . ?
C71 C72 Ge2 124.9(3) . . ?
C67 C72 Ge2 116.0(3) . . ?
C78 C73 C74 119.5(4) . . ?
C78 C73 C71 120.3(4) . . ?
C74 C73 C71 119.2(4) . . ?
C75 C74 C73 118.5(4) . . ?
C75 C74 C82 120.6(4) . . ?
C73 C74 C82 120.9(4) . . ?
C76 C75 C74 123.2(4) . . ?
C75 C76 C77 117.2(4) . . ?
C75 C76 C85 120.9(4) . . ?
C77 C76 C85 121.9(4) . . ?
C76 C77 C78 122.0(4) . . ?
C73 C78 C77 119.5(4) . . ?
C73 C78 C79 122.1(4) . . ?
C77 C78 C79 118.3(4) . . ?
C78 C79 C81 111.7(3) . . ?
C78 C79 C80 111.6(3) . . ?
C81 C79 C80 109.8(3) . . ?
C74 C82 C84 110.7(4) . . ?
C74 C82 C83 112.8(4) . . ?
C84 C82 C83 110.5(4) . . ?
C76 C85 C87 113.7(4) . . ?
C76 C85 C86 110.6(4) . . ?
C87 C85 C86 108.3(5) . . ?
C4_1 C94 C95 107.8(5) . . ?
C4_2 C94 C95 103.5(8) . . ?
C4_1 C94 Ge2 118.0(4) . . ?
C4_2 C94 Ge2 108.4(8) . . ?
C95 C94 Ge2 113.9(3) . . ?
C94 C95 Ge1 123.7(3) . . ?
C2 Ge2 C72 114.25(15) . . ?
C2 Ge2 C94 111.66(17) . . ?
C72 Ge2 C94 123.10(17) . . ?
C4 C3 C2 121.1(4) . . ?
C3 C4 C5 121.2(4) . . ?
C4 C5 C6 121.0(4) . . ?
C1 C2 C3 115.7(4) . . ?
C1 C2 Ge2 117.3(3) . . ?
C3 C2 Ge2 126.7(3) . . ?
C2_1 C1_1 C6_1 119.7(7) . . ?
C1_1 C2_1 C3_1 120.6(8) . . ?
C2_1 C3_1 C4_1 120.1(8) . . ?
C5_1 C4_1 C3_1 118.2(7) . . ?
C5_1 C4_1 C94 122.5(6) . . ?
C3_1 C4_1 C94 119.0(6) . . ?
C6_1 C5_1 C4_1 121.3(8) . . ?
C5_1 C6_1 C1_1 120.1(8) . . ?
C6_2 C1_2 C2_2 121.8(12) . . ?
C3_2 C2_2 C1_2 119.5(12) . . ?
C2_2 C3_2 C4_2 120.0(13) . . ?
C5_2 C4_2 C3_2 119.7(13) . . ?
C5_2 C4_2 C94 114.5(12) . . ?
C3_2 C4_2 C94 125.5(12) . . ?
C6_2 C5_2 C4_2 121.0(13) . . ?
C1_2 C6_2 C5_2 118.1(12) . . ?
C1_3 C2_3 C3_3 110.9(9) . . ?
C1_3 C2_3 C46 108.2(8) . . ?
C3_3 C2_3 C46 109.3(8) . . ?
C3_4 C2_4 C1_4 112.5(10) . . ?
C3_4 C2_4 C46 105.4(8) . . ?
C1_4 C2_4 C46 108.1(10) . . ?

_refine_diff_density_max         1.937
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_RK358_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2418128'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen, Anorganische Chemie
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;

_vrf_PLAT220_RK358_0m_a          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range 
RESPONSE: All atom types were assigned correct. Structure shows 
severe disorder around the aryl ligands.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114.50 H150 B Cl Ge2 O2'
_chemical_formula_weight         1749.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   25.9105(14)
_cell_length_b                   14.4062(8)
_cell_length_c                   28.4018(16)
_cell_angle_alpha                90
_cell_angle_beta                 109.755(3)
_cell_angle_gamma                90
_cell_volume                     9977.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9595
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      30.29

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             3756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    0.678
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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            331399
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.469
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             30530
_reflns_number_gt                25154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle,DSR
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+10.4043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         30530
_refine_ls_number_parameters     1363
_refine_ls_number_restraints     960
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.147
_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
Ge01 Ge 0.78708(2) 0.17776(2) 0.40866(2) 0.01276(5) Uani 1 1 d . . . . .
Ge02 Ge 0.68282(2) 0.30916(2) 0.43800(2) 0.01178(5) Uani 1 1 d . . . . .
O2 O 0.83021(6) 0.31983(11) 0.52714(6) 0.0228(3) Uani 1 1 d . . . . .
Cl1 Cl 0.73209(2) 0.11476(4) 0.49236(2) 0.01969(10) Uani 1 1 d . . . . .
O1 O 0.78329(5) 0.38293(10) 0.42193(5) 0.0157(3) Uani 1 1 d . . . . .
C3 C 0.82415(8) 0.27578(14) 0.38364(7) 0.0159(4) Uani 1 1 d . . . . .
C4 C 0.71754(8) 0.36435(14) 0.56284(7) 0.0142(3) Uani 1 1 d . . . . .
C5 C 0.63905(8) 0.15891(14) 0.36843(7) 0.0155(4) Uani 1 1 d . . . . .
H5 H 0.610381 0.128148 0.376012 0.019 Uiso 1 1 calc R U . . .
C6 C 0.73212(8) 0.28603(14) 0.59492(7) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.81090(7) 0.36777(14) 0.38838(7) 0.0147(4) Uani 1 1 d . . . . .
C8 C 0.84228(7) 0.07452(14) 0.42377(7) 0.0154(4) Uani 1 1 d . . . . .
C9 C 0.66500(7) 0.29938(14) 0.33100(7) 0.0136(3) Uani 1 1 d . . . . .
C10 C 0.63565(8) 0.33029(14) 0.48042(7) 0.0144(4) Uani 1 1 d . . . . .
C11 C 0.64039(7) 0.26269(14) 0.36837(7) 0.0134(3) Uani 1 1 d . . . . .
C12 C 0.72325(8) 0.27447(15) 0.28122(7) 0.0193(4) Uani 1 1 d . . . . .
H12 H 0.747290 0.235491 0.271248 0.023 Uiso 1 1 calc R U . . .
C13 C 0.72254(8) 0.15407(14) 0.34555(7) 0.0158(4) Uani 1 1 d . . . . .
C14 C 0.66135(8) 0.51011(15) 0.41524(8) 0.0190(4) Uani 1 1 d . . . . .
H14 H 0.629430 0.502999 0.424228 0.023 Uiso 1 1 calc R U . . .
C15 C 0.82095(8) 0.35571(15) 0.63997(7) 0.0178(4) Uani 1 1 d . . . . .
C16 C 0.67706(8) 0.10837(14) 0.35811(7) 0.0162(4) Uani 1 1 d . . . . .
H16 H 0.675189 0.042542 0.358764 0.019 Uiso 1 1 calc R U . . .
C17 C 0.89737(8) 0.09573(15) 0.45390(7) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.70413(8) 0.24441(14) 0.31815(7) 0.0159(4) Uani 1 1 d . . . . .
C19 C 0.70834(8) 0.36165(15) 0.25750(7) 0.0185(4) Uani 1 1 d . . . . .
C20 C 0.80815(8) 0.54015(15) 0.37527(7) 0.0171(4) Uani 1 1 d . . . . .
C21 C 0.56902(9) 0.42397(16) 0.52673(8) 0.0218(4) Uani 1 1 d . . . . .
H21 H 0.546944 0.460136 0.540498 0.026 Uiso 1 1 calc R U . . .
C22 C 0.75453(8) 0.43961(14) 0.57116(7) 0.0154(4) Uani 1 1 d . . . . .
C23 C 0.82221(8) 0.44259(14) 0.36235(7) 0.0159(4) Uani 1 1 d . . . . .
C24 C 0.78376(9) 0.28293(15) 0.63226(7) 0.0187(4) Uani 1 1 d . . . . .
H24 H 0.793709 0.229489 0.652971 0.022 Uiso 1 1 calc R U . . .
C25 C 0.65870(8) 0.37347(14) 0.52817(7) 0.0149(4) Uani 1 1 d . . . . .
C26 C 0.83253(8) -0.01189(15) 0.39819(7) 0.0177(4) Uani 1 1 d . . . . .
C27 C 0.79683(8) 0.27403(15) 0.50237(7) 0.0165(4) Uani 1 1 d . . . . .
C28 C 0.80543(8) 0.43287(14) 0.60908(7) 0.0167(4) Uani 1 1 d . . . . .
H28 H 0.830466 0.483087 0.613946 0.020 Uiso 1 1 calc R U . . .
C29 C 0.69906(8) 0.43739(14) 0.42362(7) 0.0150(4) Uani 1 1 d . . . . .
C30 C 0.54563(8) 0.37327(16) 0.48349(8) 0.0211(4) Uani 1 1 d . . . . .
H30 H 0.506802 0.370484 0.469216 0.025 Uiso 1 1 calc R U . . .
C31 C 0.77710(8) -0.05487(14) 0.37194(8) 0.0184(4) Uani 1 1 d . . . . .
C32 C 0.69039(9) 0.21034(15) 0.59438(8) 0.0199(4) Uani 1 1 d . . . . .
H32 H 0.662665 0.207359 0.559938 0.024 Uiso 1 1 calc R U . . .
C33 C 0.75512(8) 0.53413(14) 0.38773(7) 0.0160(4) Uani 1 1 d . . . . .
C34 C 0.80272(9) 0.60913(16) 0.33286(8) 0.0233(4) Uani 1 1 d . . . . .
H34A H 0.837097 0.610841 0.325613 0.035 Uiso 1 1 calc R U . . .
H34B H 0.794822 0.671077 0.342974 0.035 Uiso 1 1 calc R U . . .
H34C H 0.772767 0.589638 0.302857 0.035 Uiso 1 1 calc R U . . .
C35 C 0.64968(8) 0.38403(14) 0.30787(7) 0.0154(4) Uani 1 1 d . . . . .
H35 H 0.623497 0.420384 0.316334 0.019 Uiso 1 1 calc R U . . .
C36 C 0.67158(8) 0.41867(14) 0.27196(7) 0.0164(4) Uani 1 1 d . . . . .
C37 C 0.93359(8) 0.19690(16) 0.58397(8) 0.0223(4) Uani 1 1 d . . . . .
H37 H 0.927718 0.181722 0.614314 0.027 Uiso 1 1 calc R U . . .
C38 C 0.96828(8) 0.26991(16) 0.58392(8) 0.0219(4) Uani 1 1 d . . . . .
C39 C 0.94026(8) 0.03903(17) 0.45079(8) 0.0244(5) Uani 1 1 d . . . . .
H39 H 0.977037 0.056824 0.468467 0.029 Uiso 1 1 calc R U . . .
C40 C 0.97601(8) 0.29132(16) 0.53922(8) 0.0237(4) Uani 1 1 d . . . . .
H40 H 0.998665 0.342593 0.538202 0.028 Uiso 1 1 calc R U . . .
C41 C 0.71612(9) 0.60399(15) 0.37924(8) 0.0204(4) Uani 1 1 d . . . . .
H41 H 0.720745 0.659873 0.363357 0.024 Uiso 1 1 calc R U . . .
C42 C 0.67015(9) 0.59289(15) 0.39384(8) 0.0215(4) Uani 1 1 d . . . . .
H42 H 0.644631 0.642325 0.389119 0.026 Uiso 1 1 calc R U . . .
C43 C 0.62538(9) 0.42085(15) 0.54955(7) 0.0190(4) Uani 1 1 d . . . . .
H43 H 0.641708 0.451842 0.580565 0.023 Uiso 1 1 calc R U . . .
C44 C 0.75554(9) -0.06145(15) 0.31913(8) 0.0217(4) Uani 1 1 d . . . . .
C45 C 0.77471(9) -0.11064(16) 0.45702(8) 0.0231(4) Uani 1 1 d . . . . .
H45 H 0.796975 -0.053806 0.470448 0.028 Uiso 1 1 calc R U . . .
C46 C 0.85192(8) 0.25806(16) 0.34998(8) 0.0218(4) Uani 1 1 d . . . . .
H46 H 0.862738 0.196486 0.345760 0.026 Uiso 1 1 calc R U . . .
C47 C 0.87696(9) -0.06821(16) 0.39869(9) 0.0233(4) Uani 1 1 d . . . . .
H47 H 0.869964 -0.126302 0.381893 0.028 Uiso 1 1 calc R U . . .
C48 C 0.90693(8) 0.14476(16) 0.54141(7) 0.0191(4) Uani 1 1 d . . . . .
C49 C 0.87343(8) 0.06131(16) 0.54683(8) 0.0207(4) Uani 1 1 d . . . . .
H49 H 0.841704 0.055080 0.514960 0.025 Uiso 1 1 calc R U . . .
C50 C 0.85526(9) 0.57104(18) 0.42291(8) 0.0258(5) Uani 1 1 d . . . . .
H50A H 0.889904 0.571444 0.416111 0.039 Uiso 1 1 calc R U . . .
H50B H 0.858016 0.527651 0.450232 0.039 Uiso 1 1 calc R U . . .
H50C H 0.847639 0.633537 0.432508 0.039 Uiso 1 1 calc R U . . .
C51 C 0.74527(8) 0.45409(14) 0.41055(7) 0.0146(4) Uani 1 1 d . . . . .
C52 C 0.57748(8) 0.32579(16) 0.46002(7) 0.0193(4) Uani 1 1 d . . . . .
C53 C 0.91563(8) 0.16632(15) 0.49574(8) 0.0188(4) Uani 1 1 d . . . . .
C54 C 0.95161(8) 0.24004(16) 0.49560(8) 0.0211(4) Uani 1 1 d . . . . .
C55 C 1.00046(9) 0.31828(16) 0.63242(8) 0.0244(4) Uani 1 1 d . . . . .
H55 H 0.982331 0.303663 0.657529 0.029 Uiso 1 1 calc R U . . .
C56 C 0.71477(10) 0.11341(16) 0.60833(8) 0.0257(5) Uani 1 1 d . . . . .
H56A H 0.685099 0.068258 0.603295 0.039 Uiso 1 1 calc R U . . .
H56B H 0.738465 0.112837 0.643502 0.039 Uiso 1 1 calc R U . . .
H56C H 0.736389 0.096983 0.587121 0.039 Uiso 1 1 calc R U . . .
C57 C 0.69988(9) -0.14504(17) 0.37590(9) 0.0258(5) Uani 1 1 d . . . . .
H57 H 0.681123 -0.174562 0.395325 0.031 Uiso 1 1 calc R U . . .
C58 C 0.87625(9) 0.35741(16) 0.68195(7) 0.0209(4) Uani 1 1 d . . . . .
H58 H 0.904164 0.379627 0.667364 0.025 Uiso 1 1 calc R U . . .
C59 C 0.84879(8) 0.42077(16) 0.32834(7) 0.0204(4) Uani 1 1 d . . . . .
H59 H 0.856701 0.468728 0.308845 0.024 Uiso 1 1 calc R U . . .
C60 C 0.72991(9) 0.39555(18) 0.22095(8) 0.0256(5) Uani 1 1 d . . . . .
H60 H 0.753913 0.357544 0.210392 0.031 Uiso 1 1 calc R U . . .
C61 C 0.74007(9) 0.53052(14) 0.54270(7) 0.0204(4) Uani 1 1 d . . . . .
H61 H 0.705902 0.520735 0.513337 0.025 Uiso 1 1 calc R U . . .
C62 C 0.71652(9) 0.48249(17) 0.20070(8) 0.0261(5) Uani 1 1 d . . . . .
H62 H 0.731446 0.504507 0.176500 0.031 Uiso 1 1 calc R U . . .
C63 C 0.67676(9) -0.14794(18) 0.32404(9) 0.0285(5) Uani 1 1 d . . . . .
C64 C 0.86374(9) 0.33034(17) 0.32266(8) 0.0235(4) Uani 1 1 d . . . . .
H64 H 0.882362 0.317349 0.299764 0.028 Uiso 1 1 calc R U . . .
C65 C 0.68059(10) 0.53907(16) 0.21587(9) 0.0266(5) Uani 1 1 d . . . . .
H65 H 0.671664 0.599389 0.201993 0.032 Uiso 1 1 calc R U . . .
C66 C 0.65850(9) 0.50795(15) 0.25036(8) 0.0227(4) Uani 1 1 d . . . . .
H66 H 0.634065 0.546659 0.259946 0.027 Uiso 1 1 calc R U . . .
C67 C 0.89522(10) 0.26305(17) 0.70598(8) 0.0275(5) Uani 1 1 d . . . . .
H67A H 0.894343 0.217807 0.679949 0.041 Uiso 1 1 calc R U . . .
H67B H 0.870786 0.242469 0.723767 0.041 Uiso 1 1 calc R U . . .
H67C H 0.932732 0.268269 0.729646 0.041 Uiso 1 1 calc R U . . .
C68 C 0.74928(8) -0.10073(15) 0.40045(8) 0.0200(4) Uani 1 1 d . . . . .
C69 C 0.81343(10) -0.19520(18) 0.46916(9) 0.0312(5) Uani 1 1 d . . . . .
H69A H 0.792953 -0.250849 0.453640 0.047 Uiso 1 1 calc R U . . .
H69B H 0.828536 -0.203779 0.505495 0.047 Uiso 1 1 calc R U . . .
H69C H 0.843426 -0.184743 0.456066 0.047 Uiso 1 1 calc R U . . .
C70 C 0.70577(9) -0.10707(17) 0.29648(8) 0.0266(5) Uani 1 1 d . . . . .
H70 H 0.691284 -0.110211 0.261005 0.032 Uiso 1 1 calc R U . . .
C71 C 0.93079(9) -0.04119(17) 0.42308(9) 0.0262(5) Uani 1 1 d . . . . .
H71 H 0.960438 -0.077384 0.420662 0.031 Uiso 1 1 calc R U . . .
C72 C 0.96948(9) 0.26398(17) 0.45115(9) 0.0252(5) Uani 1 1 d . . . . .
H72 H 0.947142 0.226322 0.421750 0.030 Uiso 1 1 calc R U . . .
C73 C 0.85017(9) 0.07018(18) 0.58962(8) 0.0251(5) Uani 1 1 d . . . . .
H73A H 0.832226 0.130659 0.587595 0.038 Uiso 1 1 calc R U . . .
H73B H 0.880039 0.064896 0.621754 0.038 Uiso 1 1 calc R U . . .
H73C H 0.823366 0.020659 0.586850 0.038 Uiso 1 1 calc R U . . .
B1 B 0.75162(9) 0.21769(16) 0.46378(8) 0.0147(4) Uani 1 1 d . . . . .
C76 C 0.73273(11) -0.1221(2) 0.48379(9) 0.0339(6) Uani 1 1 d . . . . .
H76A H 0.704208 -0.074552 0.471927 0.051 Uiso 1 1 calc R U . . .
H76B H 0.751140 -0.115241 0.519943 0.051 Uiso 1 1 calc R U . . .
H76C H 0.715991 -0.183812 0.476633 0.051 Uiso 1 1 calc R U . . .
C77 C 0.66048(11) 0.23727(18) 0.63095(9) 0.0306(5) Uani 1 1 d . . . . .
H77A H 0.642739 0.297781 0.621414 0.046 Uiso 1 1 calc R U . . .
H77B H 0.686999 0.240818 0.664994 0.046 Uiso 1 1 calc R U . . .
H77C H 0.632668 0.190338 0.629714 0.046 Uiso 1 1 calc R U . . .
C78 C 1.05864(9) 0.27780(19) 0.65188(9) 0.0283(5) Uani 1 1 d . . . . .
H78A H 1.056737 0.211338 0.658464 0.042 Uiso 1 1 calc R U . . .
H78B H 1.079962 0.309505 0.682885 0.042 Uiso 1 1 calc R U . . .
H78C H 1.076378 0.286710 0.626719 0.042 Uiso 1 1 calc R U . . .
C79 C 0.96100(9) 0.36684(18) 0.43717(9) 0.0291(5) Uani 1 1 d . . . . .
H79A H 0.968399 0.377629 0.405980 0.044 Uiso 1 1 calc R U . . .
H79B H 0.986096 0.404382 0.463972 0.044 Uiso 1 1 calc R U . . .
H79C H 0.923061 0.384351 0.432595 0.044 Uiso 1 1 calc R U . . .
C80 C 0.78631(11) -0.02340(17) 0.28615(9) 0.0303(5) Uani 1 1 d . . . . .
H80 H 0.814995 0.020661 0.306558 0.036 Uiso 1 1 calc R U . . .
C82 C 0.87451(11) 0.42755(18) 0.72180(9) 0.0325(6) Uani 1 1 d . . . . .
H82A H 0.910885 0.431992 0.747517 0.049 Uiso 1 1 calc R U . . .
H82B H 0.847813 0.407118 0.737186 0.049 Uiso 1 1 calc R U . . .
H82C H 0.863727 0.488477 0.706244 0.049 Uiso 1 1 calc R U . . .
C83 C 0.72849(11) 0.60581(17) 0.57610(10) 0.0323(5) Uani 1 1 d . . . . .
H83A H 0.720438 0.664659 0.557755 0.048 Uiso 1 1 calc R U . . .
H83B H 0.760710 0.613454 0.606294 0.048 Uiso 1 1 calc R U . . .
H83C H 0.696932 0.587354 0.585579 0.048 Uiso 1 1 calc R U . . .
C84 C 0.78526(10) 0.56365(17) 0.52320(8) 0.0277(5) Uani 1 1 d . . . . .
H84A H 0.797032 0.511925 0.506830 0.042 Uiso 1 1 calc R U . . .
H84B H 0.816547 0.586227 0.551236 0.042 Uiso 1 1 calc R U . . .
H84C H 0.771144 0.614001 0.499069 0.042 Uiso 1 1 calc R U . . .
C85 C 0.90713(10) -0.02770(18) 0.55385(10) 0.0314(5) Uani 1 1 d . . . . .
H85A H 0.885397 -0.079998 0.558930 0.047 Uiso 1 1 calc R U . . .
H85B H 0.940477 -0.021296 0.583113 0.047 Uiso 1 1 calc R U . . .
H85C H 0.917154 -0.038961 0.524021 0.047 Uiso 1 1 calc R U . . .
C86 C 1.00176(12) 0.42335(19) 0.62757(11) 0.0383(6) Uani 1 1 d . . . . .
H86A H 1.021124 0.439806 0.604478 0.057 Uiso 1 1 calc R U . . .
H86B H 1.020830 0.450716 0.660461 0.057 Uiso 1 1 calc R U . . .
H86C H 0.964156 0.447208 0.614632 0.057 Uiso 1 1 calc R U . . .
C87 C 0.81520(12) -0.1031(2) 0.26864(11) 0.0402(6) Uani 1 1 d . . . . .
H87A H 0.787758 -0.147651 0.248977 0.060 Uiso 1 1 calc R U . . .
H87B H 0.840774 -0.134514 0.297859 0.060 Uiso 1 1 calc R U . . .
H87C H 0.835436 -0.077896 0.247952 0.060 Uiso 1 1 calc R U . . .
C89 C 1.03051(10) 0.2394(2) 0.46283(11) 0.0374(6) Uani 1 1 d . . . . .
H89A H 1.040364 0.248051 0.432706 0.056 Uiso 1 1 calc R U . . .
H89B H 1.036700 0.174519 0.473694 0.056 Uiso 1 1 calc R U . . .
H89C H 1.053234 0.279926 0.489509 0.056 Uiso 1 1 calc R U . . .
C90 C 0.74954(15) 0.0284(2) 0.23973(10) 0.0468(8) Uani 1 1 d . . . . .
H90A H 0.772449 0.061528 0.223956 0.070 Uiso 1 1 calc R U . . .
H90B H 0.726554 0.073039 0.249655 0.070 Uiso 1 1 calc R U . . .
H90C H 0.726117 -0.016166 0.215943 0.070 Uiso 1 1 calc R U . . .
C93 C 0.62129(11) -0.1945(3) 0.30063(11) 0.0465(8) Uani 1 1 d . . . . .
H93 H 0.621763 -0.251895 0.320605 0.056 Uiso 1 1 calc R U . . .
C94 C 0.60848(14) -0.2252(3) 0.24672(13) 0.0575(9) Uani 1 1 d . . . . .
H94A H 0.574808 -0.262325 0.236252 0.086 Uiso 1 1 calc R U . . .
H94B H 0.638911 -0.262621 0.243950 0.086 Uiso 1 1 calc R U . . .
H94C H 0.603461 -0.170428 0.225164 0.086 Uiso 1 1 calc R U . . .
C100 C 0.57597(13) -0.1322(4) 0.30627(16) 0.0932(18) Uani 1 1 d . . . . .
H10A H 0.573603 -0.075416 0.286666 0.140 Uiso 1 1 calc R U . . .
H10B H 0.584393 -0.116080 0.341604 0.140 Uiso 1 1 calc R U . . .
H10C H 0.540851 -0.165204 0.294171 0.140 Uiso 1 1 calc R U . . .
C800 C 1.000000 0.0331(15) 0.250000 0.232(9) Uani 1 2 d S T P . .
H80C H 0.972056 0.074352 0.227200 0.278 Uiso 0.5 1 calc R U P . .
H80D H 1.027939 0.074363 0.272797 0.278 Uiso 0.5 1 calc R U P . .
C801 C 1.0252(3) -0.0094(8) 0.2212(5) 0.206(5) Uani 1 1 d . . . . .
H80A H 0.997910 -0.048051 0.195999 0.247 Uiso 1 1 calc R U . . .
H80B H 1.053743 -0.051452 0.242573 0.247 Uiso 1 1 calc R U . . .
C802 C 1.0519(3) 0.0565(7) 0.1940(2) 0.157(4) Uani 1 1 d . . . . .
H80E H 1.068402 0.020366 0.173483 0.235 Uiso 1 1 calc R U . . .
H80F H 1.080354 0.093035 0.218532 0.235 Uiso 1 1 calc R U . . .
H80G H 1.024002 0.098301 0.172401 0.235 Uiso 1 1 calc R U . . .
C1_1 C 0.50916(15) 0.1000(3) 0.39594(16) 0.0153(8) Uani 0.510(4) 1 d D U P A 1
H1_1 H 0.510437 0.034973 0.401921 0.018 Uiso 0.510(4) 1 calc R U P A 1
C2_1 C 0.46954(16) 0.1347(3) 0.35305(14) 0.0156(8) Uani 0.510(4) 1 d D U P A 1
C3_1 C 0.46942(15) 0.2294(3) 0.34432(15) 0.0167(8) Uani 0.510(4) 1 d D U P A 1
H3_1 H 0.443597 0.254116 0.314663 0.020 Uiso 0.510(4) 1 calc R U P A 1
C4_1 C 0.50641(19) 0.2901(4) 0.37807(17) 0.0127(9) Uani 0.510(4) 1 d D U P A 1
C5_1 C 0.5461(3) 0.2534(4) 0.4212(2) 0.0103(11) Uani 0.510(4) 1 d D U P A 1
C6_1 C 0.54699(18) 0.1569(3) 0.43041(18) 0.0104(9) Uani 0.510(4) 1 d D U P A 1
C1_2 C 0.5407(2) 0.1830(4) 0.4144(2) 0.0147(10) Uani 0.490(4) 1 d D U P A -2
C2_2 C 0.5415(3) 0.2807(4) 0.4116(2) 0.0111(11) Uani 0.490(4) 1 d D U P A -2
C3_2 C 0.50682(18) 0.3276(4) 0.36905(18) 0.0130(10) Uani 0.490(4) 1 d D U P A
-2
C4_2 C 0.47421(17) 0.2744(4) 0.32877(17) 0.0207(9) Uani 0.490(4) 1 d D U P A -2
H4_2 H 0.451740 0.305111 0.299407 0.025 Uiso 0.490(4) 1 calc R U P A -2
C5_2 C 0.47364(16) 0.1782(4) 0.33033(18) 0.0215(10) Uani 0.490(4) 1 d D U P A
-2
C6_2 C 0.50594(17) 0.1333(3) 0.37335(19) 0.0202(9) Uani 0.490(4) 1 d D U P A -2
H6_2 H 0.504569 0.067519 0.375111 0.024 Uiso 0.490(4) 1 calc R U P A -2
C1_3 C 0.50242(19) 0.4136(4) 0.31323(17) 0.0272(10) Uani 0.510(4) 1 d D U P A 1
H1A_3 H 0.469114 0.389728 0.287922 0.041 Uiso 0.510(4) 1 calc R U P A 1
H1B_3 H 0.534631 0.383663 0.309206 0.041 Uiso 0.510(4) 1 calc R U P A 1
H1C_3 H 0.504698 0.480871 0.309101 0.041 Uiso 0.510(4) 1 calc R U P A 1
C2_3 C 0.5006(2) 0.3927(4) 0.36555(19) 0.0171(11) Uani 0.510(4) 1 d D U P A 1
H2_3 H 0.531328 0.426641 0.390689 0.021 Uiso 0.510(4) 1 calc R U P A 1
C3_3 C 0.4461(4) 0.4291(5) 0.3688(4) 0.0265(16) Uani 0.510(4) 1 d D U P A 1
H3A_3 H 0.444700 0.496734 0.364903 0.040 Uiso 0.510(4) 1 calc R U P A 1
H3B_3 H 0.443436 0.412686 0.401340 0.040 Uiso 0.510(4) 1 calc R U P A 1
H3C_3 H 0.415489 0.401058 0.342083 0.040 Uiso 0.510(4) 1 calc R U P A 1
C1_4 C 0.5073(2) 0.4724(5) 0.31862(19) 0.0313(12) Uani 0.490(4) 1 d D U P A -2
H1A_4 H 0.477661 0.450254 0.289023 0.047 Uiso 0.490(4) 1 calc R U P A -2
H1B_4 H 0.542657 0.452219 0.316791 0.047 Uiso 0.490(4) 1 calc R U P A -2
H1C_4 H 0.506296 0.540319 0.319840 0.047 Uiso 0.490(4) 1 calc R U P A -2
C2_4 C 0.4997(2) 0.4323(4) 0.3658(2) 0.0192(11) Uani 0.490(4) 1 d D U P A -2
H2_4 H 0.527828 0.460622 0.395700 0.023 Uiso 0.490(4) 1 calc R U P A -2
C3_4 C 0.4427(4) 0.4581(5) 0.3668(4) 0.0228(16) Uani 0.490(4) 1 d D U P A -2
H3A_4 H 0.437782 0.525501 0.363406 0.034 Uiso 0.490(4) 1 calc R U P A -2
H3B_4 H 0.439290 0.438076 0.398609 0.034 Uiso 0.490(4) 1 calc R U P A -2
H3C_4 H 0.414634 0.427235 0.339078 0.034 Uiso 0.490(4) 1 calc R U P A -2
C1_5 C 0.6007(2) 0.0120(4) 0.4719(2) 0.0239(11) Uani 0.510(4) 1 d D U P A 1
H1A_5 H 0.568515 -0.027476 0.467089 0.036 Uiso 0.510(4) 1 calc R U P A 1
H1B_5 H 0.630422 -0.007753 0.501976 0.036 Uiso 0.510(4) 1 calc R U P A 1
H1C_5 H 0.612643 0.006643 0.442749 0.036 Uiso 0.510(4) 1 calc R U P A 1
C2_5 C 0.5857(2) 0.1134(4) 0.47791(19) 0.0152(10) Uani 0.510(4) 1 d D U P A 1
H2_5 H 0.620464 0.150308 0.488330 0.018 Uiso 0.510(4) 1 calc R U P A 1
C3_5 C 0.5612(2) 0.1206(4) 0.5198(2) 0.0241(11) Uani 0.510(4) 1 d D U P A 1
H3A_5 H 0.556581 0.186153 0.526742 0.036 Uiso 0.510(4) 1 calc R U P A 1
H3B_5 H 0.585883 0.090824 0.550057 0.036 Uiso 0.510(4) 1 calc R U P A 1
H3C_5 H 0.525482 0.089531 0.509409 0.036 Uiso 0.510(4) 1 calc R U P A 1
C1_6 C 0.5854(3) 0.0286(4) 0.4532(3) 0.0274(12) Uani 0.490(4) 1 d D U P A -2
H1A_6 H 0.551397 -0.007405 0.444420 0.041 Uiso 0.490(4) 1 calc R U P A -2
H1B_6 H 0.612062 0.003586 0.483884 0.041 Uiso 0.490(4) 1 calc R U P A -2
H1C_6 H 0.600503 0.024585 0.425887 0.041 Uiso 0.490(4) 1 calc R U P A -2
C2_6 C 0.5734(2) 0.1305(4) 0.4615(2) 0.0175(12) Uani 0.490(4) 1 d D U P A -2
H2_6 H 0.609551 0.162727 0.475832 0.021 Uiso 0.490(4) 1 calc R U P A -2
C3_6 C 0.5450(3) 0.1346(4) 0.5011(2) 0.0290(12) Uani 0.490(4) 1 d D U P A -2
H3A_6 H 0.541882 0.199468 0.510247 0.044 Uiso 0.490(4) 1 calc R U P A -2
H3B_6 H 0.566818 0.099934 0.530883 0.044 Uiso 0.490(4) 1 calc R U P A -2
H3C_6 H 0.508391 0.107143 0.487471 0.044 Uiso 0.490(4) 1 calc R U P A -2
C1_7 C 0.39008(18) 0.1121(3) 0.27134(15) 0.0265(10) Uani 0.510(4) 1 d D U P A 1
H1A_7 H 0.411502 0.140753 0.252631 0.040 Uiso 0.510(4) 1 calc R U P A 1
H1B_7 H 0.368004 0.159697 0.280300 0.040 Uiso 0.510(4) 1 calc R U P A 1
H1C_7 H 0.365838 0.064579 0.250586 0.040 Uiso 0.510(4) 1 calc R U P A 1
C2_7 C 0.42859(18) 0.0677(3) 0.31855(16) 0.0262(10) Uani 0.510(4) 1 d D U P A 1
H2_7 H 0.449811 0.018294 0.308336 0.031 Uiso 0.510(4) 1 calc R U P A 1
C3_7 C 0.3944(2) 0.0205(5) 0.34644(19) 0.0528(19) Uani 0.510(4) 1 d D U P A 1
H3A_7 H 0.368404 -0.022764 0.323891 0.079 Uiso 0.510(4) 1 calc R U P A 1
H3B_7 H 0.374137 0.067733 0.357964 0.079 Uiso 0.510(4) 1 calc R U P A 1
H3C_7 H 0.418685 -0.013530 0.375302 0.079 Uiso 0.510(4) 1 calc R U P A 1
C1_8 C 0.4165(3) 0.0347(5) 0.2952(3) 0.058(2) Uani 0.490(4) 1 d D U P A -2
H1A_8 H 0.388201 0.011282 0.265006 0.087 Uiso 0.490(4) 1 calc R U P A -2
H1B_8 H 0.400550 0.044391 0.321544 0.087 Uiso 0.490(4) 1 calc R U P A -2
H1C_8 H 0.446379 -0.010589 0.306540 0.087 Uiso 0.490(4) 1 calc R U P A -2
C2_8 C 0.43866(19) 0.1259(4) 0.28345(18) 0.0336(12) Uani 0.490(4) 1 d D U P A
-2
H2_8 H 0.406451 0.166084 0.265871 0.040 Uiso 0.490(4) 1 calc R U P A -2
C3_8 C 0.4710(2) 0.1125(4) 0.24821(18) 0.0373(13) Uani 0.490(4) 1 d D U P A -2
H3A_8 H 0.448242 0.079808 0.218079 0.056 Uiso 0.490(4) 1 calc R U P A -2
H3B_8 H 0.503968 0.075793 0.264952 0.056 Uiso 0.490(4) 1 calc R U P A -2
H3C_8 H 0.481644 0.173162 0.238878 0.056 Uiso 0.490(4) 1 calc R U P A -2
C1_10 C 0.5511(4) 0.6791(7) 0.4403(4) 0.073(3) Uani 0.552(7) 1 d D U P B 1
H1A_10 H 0.546662 0.691998 0.405307 0.110 Uiso 0.552(7) 1 calc R U P B 1
H1B_10 H 0.515511 0.684662 0.445156 0.110 Uiso 0.552(7) 1 calc R U P B 1
H1C_10 H 0.565313 0.616025 0.448919 0.110 Uiso 0.552(7) 1 calc R U P B 1
C2_10 C 0.5900(4) 0.7465(6) 0.4730(3) 0.070(2) Uani 0.552(7) 1 d D U P B 1
H2A_10 H 0.578158 0.809964 0.460655 0.084 Uiso 0.552(7) 1 calc R U P B 1
H2B_10 H 0.626647 0.736184 0.470156 0.084 Uiso 0.552(7) 1 calc R U P B 1
C3_10 C 0.5953(3) 0.7414(6) 0.5270(3) 0.0563(19) Uani 0.552(7) 1 d D U P B 1
H3A_10 H 0.558373 0.749067 0.529579 0.068 Uiso 0.552(7) 1 calc R U P B 1
H3B_10 H 0.608455 0.678546 0.539537 0.068 Uiso 0.552(7) 1 calc R U P B 1
C4_10 C 0.6322(3) 0.8100(5) 0.5599(3) 0.0587(18) Uani 0.552(7) 1 d D U P B 1
H4A_10 H 0.617127 0.872856 0.549576 0.070 Uiso 0.552(7) 1 calc R U P B 1
H4B_10 H 0.668268 0.806586 0.555023 0.070 Uiso 0.552(7) 1 calc R U P B 1
C5_10 C 0.6409(4) 0.7977(7) 0.6146(3) 0.083(3) Uani 0.552(7) 1 d D U P B 1
H5A_10 H 0.605297 0.790226 0.619187 0.124 Uiso 0.552(7) 1 calc R U P B 1
H5B_10 H 0.659611 0.852323 0.633093 0.124 Uiso 0.552(7) 1 calc R U P B 1
H5C_10 H 0.663342 0.742329 0.627044 0.124 Uiso 0.552(7) 1 calc R U P B 1
C1_11 C 0.4892(4) 0.7023(9) 0.3720(4) 0.091(4) Uani 0.448(7) 1 d D U P B 2
H1A_11 H 0.496773 0.763802 0.361066 0.136 Uiso 0.448(7) 1 calc R U P B 2
H1B_11 H 0.457082 0.705941 0.382772 0.136 Uiso 0.448(7) 1 calc R U P B 2
H1C_11 H 0.481828 0.658405 0.344119 0.136 Uiso 0.448(7) 1 calc R U P B 2
C2_11 C 0.5372(4) 0.6704(9) 0.4141(4) 0.066(3) Uani 0.448(7) 1 d D U P B 2
H2A_11 H 0.568122 0.660158 0.401717 0.079 Uiso 0.448(7) 1 calc R U P B 2
H2B_11 H 0.528181 0.609802 0.425924 0.079 Uiso 0.448(7) 1 calc R U P B 2
C3_11 C 0.5556(4) 0.7354(7) 0.4577(3) 0.067(2) Uani 0.448(7) 1 d D U P B 2
H3A_11 H 0.569973 0.792182 0.446912 0.080 Uiso 0.448(7) 1 calc R U P B 2
H3B_11 H 0.522955 0.753731 0.466208 0.080 Uiso 0.448(7) 1 calc R U P B 2
C4_11 C 0.5979(4) 0.7004(7) 0.5039(4) 0.061(2) Uani 0.448(7) 1 d D U P B 2
H4A_11 H 0.631955 0.687043 0.496735 0.073 Uiso 0.448(7) 1 calc R U P B 2
H4B_11 H 0.584962 0.641583 0.514114 0.073 Uiso 0.448(7) 1 calc R U P B 2
C5_11 C 0.6103(6) 0.7690(9) 0.5465(5) 0.087(4) Uani 0.448(7) 1 d D U P B 2
H5A_11 H 0.618960 0.829548 0.535254 0.131 Uiso 0.448(7) 1 calc R U P B 2
H5B_11 H 0.641793 0.746988 0.574496 0.131 Uiso 0.448(7) 1 calc R U P B 2
H5C_11 H 0.578338 0.774953 0.557248 0.131 Uiso 0.448(7) 1 calc R U P B 2
C1_9 C 1.2079(4) 0.1636(5) 0.3609(2) 0.074(2) Uani 0.656(10) 1 d D U P C 1
H1A_9 H 1.218543 0.098051 0.362859 0.111 Uiso 0.656(10) 1 calc R U P C 1
H1B_9 H 1.209997 0.185510 0.394181 0.111 Uiso 0.656(10) 1 calc R U P C 1
H1C_9 H 1.232820 0.200272 0.348923 0.111 Uiso 0.656(10) 1 calc R U P C 1
C2_9 C 1.1525(5) 0.1739(12) 0.3268(7) 0.171(7) Uani 0.656(10) 1 d D U P C 1
H2A_9 H 1.131238 0.117336 0.327868 0.206 Uiso 0.656(10) 1 calc R U P C 1
H2B_9 H 1.153049 0.180921 0.292264 0.206 Uiso 0.656(10) 1 calc R U P C 1
C3_9 C 1.1256(4) 0.2560(9) 0.3400(4) 0.143(4) Uani 0.656(10) 1 d D U P C 1
H3A_9 H 1.127316 0.247162 0.375053 0.172 Uiso 0.656(10) 1 calc R U P C 1
H3B_9 H 1.149061 0.310206 0.339899 0.172 Uiso 0.656(10) 1 calc R U P C 1
C4_9 C 1.0711(5) 0.2823(10) 0.3125(6) 0.186(6) Uani 0.656(10) 1 d D U P C 1
H4A_9 H 1.048262 0.226740 0.311478 0.224 Uiso 0.656(10) 1 calc R U P C 1
H4B_9 H 1.070128 0.292697 0.277752 0.224 Uiso 0.656(10) 1 calc R U P C 1
C5_9 C 1.0421(7) 0.3586(12) 0.3240(8) 0.194(8) Uani 0.656(10) 1 d D U P C 1
H5A_9 H 1.016250 0.383940 0.292926 0.291 Uiso 0.656(10) 1 calc R U P C 1
H5B_9 H 1.068230 0.406866 0.341325 0.291 Uiso 0.656(10) 1 calc R U P C 1
H5C_9 H 1.021908 0.337139 0.345541 0.291 Uiso 0.656(10) 1 calc R U P C 1
C1_12 C 1.0124(7) 0.3204(18) 0.3157(9) 0.129(8) Uani 0.344(10) 1 d D U P C 2
H1A_12 H 1.007494 0.328217 0.280207 0.193 Uiso 0.344(10) 1 calc R U P C 2
H1B_12 H 0.985311 0.358356 0.324145 0.193 Uiso 0.344(10) 1 calc R U P C 2
H1C_12 H 1.007223 0.254968 0.322484 0.193 Uiso 0.344(10) 1 calc R U P C 2
C2_12 C 1.0681(6) 0.3500(12) 0.3463(8) 0.086(5) Uani 0.344(10) 1 d D U P C 2
H2A_12 H 1.068153 0.373371 0.379144 0.103 Uiso 0.344(10) 1 calc R U P C 2
H2B_12 H 1.080688 0.400563 0.329242 0.103 Uiso 0.344(10) 1 calc R U P C 2
C3_12 C 1.1054(7) 0.2684(10) 0.3536(7) 0.092(5) Uani 0.344(10) 1 d D U P C 2
H3A_12 H 1.134232 0.274016 0.386873 0.110 Uiso 0.344(10) 1 calc R U P C 2
H3B_12 H 1.083983 0.211712 0.354199 0.110 Uiso 0.344(10) 1 calc R U P C 2
C4_12 C 1.1321(8) 0.2555(11) 0.3162(5) 0.096(5) Uani 0.344(10) 1 d D U P C 2
H4A_12 H 1.146618 0.315522 0.309019 0.115 Uiso 0.344(10) 1 calc R U P C 2
H4B_12 H 1.105461 0.231577 0.284637 0.115 Uiso 0.344(10) 1 calc R U P C 2
C5_12 C 1.1801(9) 0.185(2) 0.3376(11) 0.131(8) Uani 0.344(10) 1 d D U P C 2
H5A_12 H 1.177069 0.135248 0.313004 0.196 Uiso 0.344(10) 1 calc R U P C 2
H5B_12 H 1.178078 0.157267 0.368536 0.196 Uiso 0.344(10) 1 calc R U P C 2
H5C_12 H 1.215321 0.216549 0.344690 0.196 Uiso 0.344(10) 1 calc R U P C 2
H650 H 0.7376(10) 0.1146(18) 0.3256(10) 0.023(6) Uiso 1 1 d . . . . .
H651 H 0.6048(10) 0.2885(17) 0.3609(9) 0.016(6) Uiso 1 1 d . . . . .


_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
Ge01 C3 1.970(2) . ?
Ge01 C8 2.0066(19) . ?
Ge01 C13 2.0247(19) . ?
Ge01 B1 2.145(2) . ?
Ge02 C29 1.968(2) . ?
Ge02 C10 2.0084(18) . ?
Ge02 C11 2.0243(18) . ?
Ge02 B1 2.137(2) . ?
O2 C27 1.125(2) . ?
Cl1 B1 1.842(2) . ?
O1 C51 1.382(2) . ?
O1 C7 1.389(2) . ?
C3 C7 1.387(3) . ?
C3 C46 1.401(3) . ?
C4 C22 1.413(3) . ?
C4 C6 1.419(3) . ?
C4 C25 1.515(3) . ?
C5 C16 1.335(3) . ?
C5 C11 1.496(3) . ?
C5 H5 0.9500 . ?
C6 C24 1.399(3) . ?
C6 C32 1.532(3) . ?
C7 C23 1.393(3) . ?
C8 C26 1.420(3) . ?
C8 C17 1.427(3) . ?
C9 C35 1.378(3) . ?
C9 C18 1.428(3) . ?
C9 C11 1.507(3) . ?
C10 C52 1.422(3) . ?
C10 C25 1.427(2) . ?
C11 H651 0.95(2) . ?
C12 C18 1.373(3) . ?
C12 C19 1.416(3) . ?
C12 H12 0.9500 . ?
C13 C16 1.494(3) . ?
C13 C18 1.509(3) . ?
C13 H650 0.97(3) . ?
C14 C42 1.392(3) . ?
C14 C29 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C28 1.389(3) . ?
C15 C24 1.390(3) . ?
C15 C58 1.523(3) . ?
C16 H16 0.9500 . ?
C17 C39 1.406(3) . ?
C17 C53 1.513(3) . ?
C19 C36 1.419(3) . ?
C19 C60 1.422(3) . ?
C20 C23 1.528(3) . ?
C20 C34 1.531(3) . ?
C20 C33 1.533(3) . ?
C20 C50 1.550(3) . ?
C21 C30 1.381(3) . ?
C21 C43 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C28 1.396(3) . ?
C22 C61 1.518(3) . ?
C23 C59 1.399(3) . ?
C24 H24 0.9500 . ?
C25 C43 1.391(3) . ?
C26 C47 1.405(3) . ?
C26 C31 1.509(3) . ?
C27 B1 1.538(3) . ?
C28 H28 0.9500 . ?
C29 C51 1.389(3) . ?
C30 C52 1.402(3) . ?
C30 H30 0.9500 . ?
C31 C44 1.416(3) . ?
C31 C68 1.416(3) . ?
C32 C56 1.529(3) . ?
C32 C77 1.541(3) . ?
C32 H32 1.0000 . ?
C33 C51 1.388(3) . ?
C33 C41 1.388(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.415(3) . ?
C35 H35 0.9500 . ?
C36 C66 1.416(3) . ?
C37 C38 1.384(3) . ?
C37 C48 1.392(3) . ?
C37 H37 0.9500 . ?
C38 C40 1.385(3) . ?
C38 C55 1.517(3) . ?
C39 C71 1.373(4) . ?
C39 H39 0.9500 . ?
C40 C54 1.397(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C70 1.396(3) . ?
C44 C80 1.523(3) . ?
C45 C68 1.523(3) . ?
C45 C76 1.532(3) . ?
C45 C69 1.541(3) . ?
C45 H45 1.0000 . ?
C46 C64 1.393(3) . ?
C46 H46 0.9500 . ?
C47 C71 1.387(3) . ?
C47 H47 0.9500 . ?
C48 C53 1.424(3) . ?
C48 C49 1.521(3) . ?
C49 C85 1.526(3) . ?
C49 C73 1.533(3) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C2_2 1.523(7) . ?
C52 C5_1 1.536(7) . ?
C53 C54 1.414(3) . ?
C54 C72 1.524(3) . ?
C55 C86 1.521(3) . ?
C55 C78 1.534(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C68 1.389(3) . ?
C57 C63 1.391(3) . ?
C57 H57 0.9500 . ?
C58 C67 1.526(3) . ?
C58 C82 1.529(3) . ?
C58 H58 1.0000 . ?
C59 C64 1.384(3) . ?
C59 H59 0.9500 . ?
C60 C62 1.373(3) . ?
C60 H60 0.9500 . ?
C61 C84 1.531(3) . ?
C61 C83 1.536(3) . ?
C61 H61 1.0000 . ?
C62 C65 1.410(4) . ?
C62 H62 0.9500 . ?
C63 C70 1.386(4) . ?
C63 C93 1.521(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.366(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C79 1.531(3) . ?
C72 C89 1.543(3) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C90 1.534(4) . ?
C80 C87 1.542(3) . ?
C80 H80 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C93 C94 1.519(5) . ?
C93 C100 1.529(5) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C800 C801 1.353(12) . ?
C800 C801 1.353(12) 2_755 ?
C800 H80C 0.9900 . ?
C800 H80D 0.9900 . ?
C801 C802 1.529(13) . ?
C801 H80A 0.9900 . ?
C801 H80B 0.9900 . ?
C802 H80E 0.9800 . ?
C802 H80F 0.9800 . ?
C802 H80G 0.9800 . ?
C1_1 C2_1 1.394(5) . ?
C1_1 C6_1 1.394(5) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.387(6) . ?
C2_1 C2_7 1.522(6) . ?
C3_1 C4_1 1.407(6) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.409(6) . ?
C4_1 C2_3 1.516(7) . ?
C5_1 C6_1 1.413(6) . ?
C6_1 C2_5 1.518(6) . ?
C1_2 C6_2 1.405(6) . ?
C1_2 C2_2 1.410(6) . ?
C1_2 C2_6 1.520(8) . ?
C2_2 C3_2 1.410(6) . ?
C3_2 C4_2 1.399(5) . ?
C3_2 C2_4 1.518(8) . ?
C4_2 C5_2 1.387(6) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.386(6) . ?
C5_2 C2_8 1.532(6) . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.533(6) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C3_3 1.536(8) . ?
C2_3 H2_3 1.0000 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C1_4 C2_4 1.533(7) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C3_4 1.532(8) . ?
C2_4 H2_4 1.0000 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C1_5 C2_5 1.535(7) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 C3_5 1.530(7) . ?
C2_5 H2_5 1.0000 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C1_6 C2_6 1.536(7) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
C2_6 C3_6 1.540(7) . ?
C2_6 H2_6 1.0000 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C1_7 C2_7 1.516(5) . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
C2_7 C3_7 1.533(7) . ?
C2_7 H2_7 1.0000 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C1_8 C2_8 1.515(8) . ?
C1_8 H1A_8 0.9800 . ?
C1_8 H1B_8 0.9800 . ?
C1_8 H1C_8 0.9800 . ?
C2_8 C3_8 1.519(7) . ?
C2_8 H2_8 1.0000 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C1_10 C2_10 1.480(9) . ?
C1_10 H1A_10 0.9800 . ?
C1_10 H1B_10 0.9800 . ?
C1_10 H1C_10 0.9800 . ?
C2_10 C3_10 1.495(9) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.471(9) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C4_10 C5_10 1.503(9) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
C5_10 H5A_10 0.9800 . ?
C5_10 H5B_10 0.9800 . ?
C5_10 H5C_10 0.9800 . ?
C1_11 C2_11 1.479(11) . ?
C1_11 H1A_11 0.9800 . ?
C1_11 H1B_11 0.9800 . ?
C1_11 H1C_11 0.9800 . ?
C2_11 C3_11 1.495(11) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C3_11 C4_11 1.485(10) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C4_11 C5_11 1.509(11) . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
C5_11 H5A_11 0.9800 . ?
C5_11 H5B_11 0.9800 . ?
C5_11 H5C_11 0.9800 . ?
C1_9 C2_9 1.442(11) . ?
C1_9 H1A_9 0.9800 . ?
C1_9 H1B_9 0.9800 . ?
C1_9 H1C_9 0.9800 . ?
C2_9 C3_9 1.485(12) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.416(12) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 C5_9 1.429(12) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
C5_9 H5A_9 0.9800 . ?
C5_9 H5B_9 0.9800 . ?
C5_9 H5C_9 0.9800 . ?
C1_12 C2_12 1.47(2) . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
C2_12 C3_12 1.491(17) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 C4_12 1.465(16) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 C5_12 1.57(2) . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
C5_12 H5A_12 0.9800 . ?
C5_12 H5B_12 0.9800 . ?
C5_12 H5C_12 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
C3 Ge01 C8 102.08(8) . . ?
C3 Ge01 C13 99.15(8) . . ?
C8 Ge01 C13 112.35(8) . . ?
C3 Ge01 B1 116.90(9) . . ?
C8 Ge01 B1 119.53(8) . . ?
C13 Ge01 B1 105.18(8) . . ?
C29 Ge02 C10 101.44(8) . . ?
C29 Ge02 C11 101.03(8) . . ?
C10 Ge02 C11 113.36(7) . . ?
C29 Ge02 B1 115.96(8) . . ?
C10 Ge02 B1 119.61(8) . . ?
C11 Ge02 B1 104.21(8) . . ?
C51 O1 C7 116.61(15) . . ?
C7 C3 C46 116.20(18) . . ?
C7 C3 Ge01 118.88(14) . . ?
C46 C3 Ge01 122.75(16) . . ?
C22 C4 C6 118.98(17) . . ?
C22 C4 C25 121.24(17) . . ?
C6 C4 C25 118.50(17) . . ?
C16 C5 C11 121.73(19) . . ?
C16 C5 H5 119.1 . . ?
C11 C5 H5 119.1 . . ?
C24 C6 C4 119.40(18) . . ?
C24 C6 C32 118.40(18) . . ?
C4 C6 C32 121.72(18) . . ?
C3 C7 O1 114.76(17) . . ?
C3 C7 C23 125.76(18) . . ?
O1 C7 C23 119.48(18) . . ?
C26 C8 C17 117.59(17) . . ?
C26 C8 Ge01 123.34(14) . . ?
C17 C8 Ge01 117.75(15) . . ?
C35 C9 C18 118.94(18) . . ?
C35 C9 C11 121.59(17) . . ?
C18 C9 C11 119.45(17) . . ?
C52 C10 C25 116.91(17) . . ?
C52 C10 Ge02 121.66(14) . . ?
C25 C10 Ge02 119.50(14) . . ?
C5 C11 C9 111.54(16) . . ?
C5 C11 Ge02 109.55(12) . . ?
C9 C11 Ge02 110.65(12) . . ?
C5 C11 H651 111.8(15) . . ?
C9 C11 H651 108.3(15) . . ?
Ge02 C11 H651 104.8(14) . . ?
C18 C12 C19 122.16(18) . . ?
C18 C12 H12 118.9 . . ?
C19 C12 H12 118.9 . . ?
C16 C13 C18 111.46(16) . . ?
C16 C13 Ge01 110.18(12) . . ?
C18 C13 Ge01 109.50(14) . . ?
C16 C13 H650 112.7(15) . . ?
C18 C13 H650 108.8(15) . . ?
Ge01 C13 H650 103.9(15) . . ?
C42 C14 C29 120.57(19) . . ?
C42 C14 H14 119.7 . . ?
C29 C14 H14 119.7 . . ?
C28 C15 C24 117.83(18) . . ?
C28 C15 C58 118.46(18) . . ?
C24 C15 C58 123.63(19) . . ?
C5 C16 C13 120.79(19) . . ?
C5 C16 H16 119.6 . . ?
C13 C16 H16 119.6 . . ?
C39 C17 C8 119.3(2) . . ?
C39 C17 C53 113.31(18) . . ?
C8 C17 C53 126.77(18) . . ?
C12 C18 C9 119.43(18) . . ?
C12 C18 C13 122.23(17) . . ?
C9 C18 C13 118.33(17) . . ?
C12 C19 C36 118.53(18) . . ?
C12 C19 C60 122.73(19) . . ?
C36 C19 C60 118.7(2) . . ?
C23 C20 C34 111.98(17) . . ?
C23 C20 C33 107.98(16) . . ?
C34 C20 C33 111.54(17) . . ?
C23 C20 C50 107.00(17) . . ?
C34 C20 C50 109.65(17) . . ?
C33 C20 C50 108.52(16) . . ?
C30 C21 C43 118.41(19) . . ?
C30 C21 H21 120.8 . . ?
C43 C21 H21 120.8 . . ?
C28 C22 C4 119.09(18) . . ?
C28 C22 C61 118.01(17) . . ?
C4 C22 C61 122.79(17) . . ?
C7 C23 C59 115.70(19) . . ?
C7 C23 C20 118.32(17) . . ?
C59 C23 C20 125.86(18) . . ?
C15 C24 C6 121.97(19) . . ?
C15 C24 H24 119.0 . . ?
C6 C24 H24 119.0 . . ?
C43 C25 C10 120.46(18) . . ?
C43 C25 C4 113.31(16) . . ?
C10 C25 C4 125.85(17) . . ?
C47 C26 C8 119.85(19) . . ?
C47 C26 C31 114.07(19) . . ?
C8 C26 C31 125.96(17) . . ?
O2 C27 B1 173.8(2) . . ?
C15 C28 C22 122.64(18) . . ?
C15 C28 H28 118.7 . . ?
C22 C28 H28 118.7 . . ?
C51 C29 C14 116.16(19) . . ?
C51 C29 Ge02 118.83(15) . . ?
C14 C29 Ge02 123.57(14) . . ?
C21 C30 C52 121.96(19) . . ?
C21 C30 H30 119.0 . . ?
C52 C30 H30 119.0 . . ?
C44 C31 C68 118.7(2) . . ?
C44 C31 C26 121.30(19) . . ?
C68 C31 C26 119.48(18) . . ?
C56 C32 C6 114.78(18) . . ?
C56 C32 C77 108.26(18) . . ?
C6 C32 C77 109.16(17) . . ?
C56 C32 H32 108.2 . . ?
C6 C32 H32 108.2 . . ?
C77 C32 H32 108.2 . . ?
C51 C33 C41 116.44(18) . . ?
C51 C33 C20 118.39(18) . . ?
C41 C33 C20 125.15(18) . . ?
C20 C34 H34A 109.5 . . ?
C20 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C20 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C35 C36 122.31(18) . . ?
C9 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C66 122.48(19) . . ?
C35 C36 C19 118.44(18) . . ?
C66 C36 C19 119.08(19) . . ?
C38 C37 C48 122.8(2) . . ?
C38 C37 H37 118.6 . . ?
C48 C37 H37 118.6 . . ?
C37 C38 C40 117.7(2) . . ?
C37 C38 C55 120.4(2) . . ?
C40 C38 C55 121.6(2) . . ?
C71 C39 C17 122.2(2) . . ?
C71 C39 H39 118.9 . . ?
C17 C39 H39 118.9 . . ?
C38 C40 C54 122.2(2) . . ?
C38 C40 H40 118.9 . . ?
C54 C40 H40 118.9 . . ?
C33 C41 C42 120.6(2) . . ?
C33 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C14 C42 C41 120.7(2) . . ?
C14 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C21 C43 C25 121.61(18) . . ?
C21 C43 H43 119.2 . . ?
C25 C43 H43 119.2 . . ?
C70 C44 C31 119.5(2) . . ?
C70 C44 C80 118.7(2) . . ?
C31 C44 C80 121.8(2) . . ?
C68 C45 C76 114.03(19) . . ?
C68 C45 C69 109.07(19) . . ?
C76 C45 C69 108.75(19) . . ?
C68 C45 H45 108.3 . . ?
C76 C45 H45 108.3 . . ?
C69 C45 H45 108.3 . . ?
C64 C46 C3 120.3(2) . . ?
C64 C46 H46 119.9 . . ?
C3 C46 H46 119.9 . . ?
C71 C47 C26 121.7(2) . . ?
C71 C47 H47 119.2 . . ?
C26 C47 H47 119.2 . . ?
C37 C48 C53 119.23(19) . . ?
C37 C48 C49 118.12(18) . . ?
C53 C48 C49 122.42(19) . . ?
C48 C49 C85 110.88(17) . . ?
C48 C49 C73 113.89(19) . . ?
C85 C49 C73 109.11(18) . . ?
C48 C49 H49 107.6 . . ?
C85 C49 H49 107.6 . . ?
C73 C49 H49 107.6 . . ?
C20 C50 H50A 109.5 . . ?
C20 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C20 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C51 C33 119.76(17) . . ?
O1 C51 C29 114.80(17) . . ?
C33 C51 C29 125.44(19) . . ?
C30 C52 C10 119.82(18) . . ?
C30 C52 C2_2 111.0(3) . . ?
C10 C52 C2_2 129.0(3) . . ?
C30 C52 C5_1 114.7(3) . . ?
C10 C52 C5_1 123.7(3) . . ?
C54 C53 C48 118.3(2) . . ?
C54 C53 C17 122.27(19) . . ?
C48 C53 C17 117.71(19) . . ?
C40 C54 C53 119.72(19) . . ?
C40 C54 C72 116.2(2) . . ?
C53 C54 C72 123.9(2) . . ?
C38 C55 C86 113.4(2) . . ?
C38 C55 C78 108.90(19) . . ?
C86 C55 C78 111.2(2) . . ?
C38 C55 H55 107.7 . . ?
C86 C55 H55 107.7 . . ?
C78 C55 H55 107.7 . . ?
C32 C56 H56A 109.5 . . ?
C32 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C32 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C68 C57 C63 122.6(2) . . ?
C68 C57 H57 118.7 . . ?
C63 C57 H57 118.7 . . ?
C15 C58 C67 114.29(18) . . ?
C15 C58 C82 109.56(19) . . ?
C67 C58 C82 110.08(18) . . ?
C15 C58 H58 107.5 . . ?
C67 C58 H58 107.5 . . ?
C82 C58 H58 107.5 . . ?
C64 C59 C23 120.97(19) . . ?
C64 C59 H59 119.5 . . ?
C23 C59 H59 119.5 . . ?
C62 C60 C19 120.9(2) . . ?
C62 C60 H60 119.6 . . ?
C19 C60 H60 119.6 . . ?
C22 C61 C84 112.34(19) . . ?
C22 C61 C83 110.18(17) . . ?
C84 C61 C83 109.65(19) . . ?
C22 C61 H61 108.2 . . ?
C84 C61 H61 108.2 . . ?
C83 C61 H61 108.2 . . ?
C60 C62 C65 119.9(2) . . ?
C60 C62 H62 120.0 . . ?
C65 C62 H62 120.0 . . ?
C70 C63 C57 117.6(2) . . ?
C70 C63 C93 123.6(2) . . ?
C57 C63 C93 118.8(2) . . ?
C59 C64 C46 121.0(2) . . ?
C59 C64 H64 119.5 . . ?
C46 C64 H64 119.5 . . ?
C66 C65 C62 120.6(2) . . ?
C66 C65 H65 119.7 . . ?
C62 C65 H65 119.7 . . ?
C65 C66 C36 120.8(2) . . ?
C65 C66 H66 119.6 . . ?
C36 C66 H66 119.6 . . ?
C58 C67 H67A 109.5 . . ?
C58 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C58 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C57 C68 C31 119.2(2) . . ?
C57 C68 C45 118.9(2) . . ?
C31 C68 C45 121.63(19) . . ?
C45 C69 H69A 109.5 . . ?
C45 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C45 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C70 C44 122.2(2) . . ?
C63 C70 H70 118.9 . . ?
C44 C70 H70 118.9 . . ?
C39 C71 C47 118.5(2) . . ?
C39 C71 H71 120.7 . . ?
C47 C71 H71 120.7 . . ?
C54 C72 C79 112.1(2) . . ?
C54 C72 C89 110.25(18) . . ?
C79 C72 C89 109.0(2) . . ?
C54 C72 H72 108.5 . . ?
C79 C72 H72 108.5 . . ?
C89 C72 H72 108.5 . . ?
C49 C73 H73A 109.5 . . ?
C49 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C49 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C27 B1 Cl1 111.56(14) . . ?
C27 B1 Ge02 105.38(14) . . ?
Cl1 B1 Ge02 109.02(10) . . ?
C27 B1 Ge01 104.52(13) . . ?
Cl1 B1 Ge01 110.80(11) . . ?
Ge02 B1 Ge01 115.39(9) . . ?
C45 C76 H76A 109.5 . . ?
C45 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C45 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C32 C77 H77A 109.5 . . ?
C32 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C32 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C55 C78 H78A 109.5 . . ?
C55 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C55 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C72 C79 H79A 109.5 . . ?
C72 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C72 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C44 C80 C90 113.7(2) . . ?
C44 C80 C87 110.0(2) . . ?
C90 C80 C87 108.3(2) . . ?
C44 C80 H80 108.2 . . ?
C90 C80 H80 108.2 . . ?
C87 C80 H80 108.2 . . ?
C58 C82 H82A 109.5 . . ?
C58 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C58 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C61 C83 H83A 109.5 . . ?
C61 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C61 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C61 C84 H84A 109.5 . . ?
C61 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C61 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C49 C85 H85A 109.5 . . ?
C49 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C49 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C55 C86 H86A 109.5 . . ?
C55 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C55 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C80 C87 H87A 109.5 . . ?
C80 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C80 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C72 C89 H89A 109.5 . . ?
C72 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C72 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C80 C90 H90A 109.5 . . ?
C80 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C80 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C94 C93 C63 114.9(3) . . ?
C94 C93 C100 111.3(3) . . ?
C63 C93 C100 109.9(3) . . ?
C94 C93 H93 106.8 . . ?
C63 C93 H93 106.8 . . ?
C100 C93 H93 106.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C100 H10A 109.5 . . ?
C93 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C93 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C801 C800 C801 126(2) . 2_755 ?
C801 C800 H80C 105.7 . . ?
C801 C800 H80C 105.7 2_755 . ?
C801 C800 H80D 105.7 . . ?
C801 C800 H80D 105.7 2_755 . ?
H80C C800 H80D 106.2 . . ?
C800 C801 C802 114.7(13) . . ?
C800 C801 H80A 108.6 . . ?
C802 C801 H80A 108.6 . . ?
C800 C801 H80B 108.6 . . ?
C802 C801 H80B 108.6 . . ?
H80A C801 H80B 107.6 . . ?
C801 C802 H80E 109.5 . . ?
C801 C802 H80F 109.5 . . ?
H80E C802 H80F 109.5 . . ?
C801 C802 H80G 109.5 . . ?
H80E C802 H80G 109.5 . . ?
H80F C802 H80G 109.5 . . ?
C2_1 C1_1 C6_1 122.5(4) . . ?
C2_1 C1_1 H1_1 118.7 . . ?
C6_1 C1_1 H1_1 118.7 . . ?
C3_1 C2_1 C1_1 117.8(3) . . ?
C3_1 C2_1 C2_7 123.4(4) . . ?
C1_1 C2_1 C2_7 118.8(4) . . ?
C2_1 C3_1 C4_1 122.0(4) . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C3_1 C4_1 C5_1 119.2(5) . . ?
C3_1 C4_1 C2_3 117.0(4) . . ?
C5_1 C4_1 C2_3 123.7(4) . . ?
C4_1 C5_1 C6_1 119.4(5) . . ?
C4_1 C5_1 C52 115.1(4) . . ?
C6_1 C5_1 C52 124.3(4) . . ?
C1_1 C6_1 C5_1 119.0(4) . . ?
C1_1 C6_1 C2_5 118.6(4) . . ?
C5_1 C6_1 C2_5 122.3(4) . . ?
C6_2 C1_2 C2_2 118.6(5) . . ?
C6_2 C1_2 C2_6 119.1(5) . . ?
C2_2 C1_2 C2_6 122.2(5) . . ?
C1_2 C2_2 C3_2 120.7(5) . . ?
C1_2 C2_2 C52 113.0(4) . . ?
C3_2 C2_2 C52 126.0(5) . . ?
C4_2 C3_2 C2_2 118.1(5) . . ?
C4_2 C3_2 C2_4 117.9(4) . . ?
C2_2 C3_2 C2_4 123.8(4) . . ?
C5_2 C4_2 C3_2 122.1(5) . . ?
C5_2 C4_2 H4_2 118.9 . . ?
C3_2 C4_2 H4_2 118.9 . . ?
C6_2 C5_2 C4_2 119.0(4) . . ?
C6_2 C5_2 C2_8 122.7(4) . . ?
C4_2 C5_2 C2_8 118.3(4) . . ?
C5_2 C6_2 C1_2 121.4(4) . . ?
C5_2 C6_2 H6_2 119.3 . . ?
C1_2 C6_2 H6_2 119.3 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C4_1 C2_3 C1_3 112.7(4) . . ?
C4_1 C2_3 C3_3 109.9(5) . . ?
C1_3 C2_3 C3_3 108.7(5) . . ?
C4_1 C2_3 H2_3 108.5 . . ?
C1_3 C2_3 H2_3 108.5 . . ?
C3_3 C2_3 H2_3 108.5 . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C3_2 C2_4 C3_4 109.8(5) . . ?
C3_2 C2_4 C1_4 112.2(5) . . ?
C3_4 C2_4 C1_4 109.5(5) . . ?
C3_2 C2_4 H2_4 108.4 . . ?
C3_4 C2_4 H2_4 108.4 . . ?
C1_4 C2_4 H2_4 108.4 . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C6_1 C2_5 C3_5 109.9(4) . . ?
C6_1 C2_5 C1_5 114.2(4) . . ?
C3_5 C2_5 C1_5 109.7(5) . . ?
C6_1 C2_5 H2_5 107.6 . . ?
C3_5 C2_5 H2_5 107.6 . . ?
C1_5 C2_5 H2_5 107.6 . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C1_2 C2_6 C1_6 115.0(5) . . ?
C1_2 C2_6 C3_6 111.2(4) . . ?
C1_6 C2_6 C3_6 108.7(5) . . ?
C1_2 C2_6 H2_6 107.2 . . ?
C1_6 C2_6 H2_6 107.2 . . ?
C3_6 C2_6 H2_6 107.2 . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_7 C1_7 H1A_7 109.5 . . ?
C2_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1B_7 109.5 . . ?
C2_7 C1_7 H1C_7 109.5 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
C1_7 C2_7 C2_1 114.1(4) . . ?
C1_7 C2_7 C3_7 108.7(4) . . ?
C2_1 C2_7 C3_7 110.3(4) . . ?
C1_7 C2_7 H2_7 107.8 . . ?
C2_1 C2_7 H2_7 107.8 . . ?
C3_7 C2_7 H2_7 107.8 . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C2_8 C1_8 H1A_8 109.5 . . ?
C2_8 C1_8 H1B_8 109.5 . . ?
H1A_8 C1_8 H1B_8 109.5 . . ?
C2_8 C1_8 H1C_8 109.5 . . ?
H1A_8 C1_8 H1C_8 109.5 . . ?
H1B_8 C1_8 H1C_8 109.5 . . ?
C1_8 C2_8 C3_8 111.7(5) . . ?
C1_8 C2_8 C5_2 113.1(5) . . ?
C3_8 C2_8 C5_2 109.8(4) . . ?
C1_8 C2_8 H2_8 107.3 . . ?
C3_8 C2_8 H2_8 107.3 . . ?
C5_2 C2_8 H2_8 107.3 . . ?
C2_8 C3_8 H3A_8 109.5 . . ?
C2_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
C2_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C2_10 C1_10 H1A_10 109.5 . . ?
C2_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
C2_10 C1_10 H1C_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
C1_10 C2_10 C3_10 114.6(8) . . ?
C1_10 C2_10 H2A_10 108.6 . . ?
C3_10 C2_10 H2A_10 108.6 . . ?
C1_10 C2_10 H2B_10 108.6 . . ?
C3_10 C2_10 H2B_10 108.6 . . ?
H2A_10 C2_10 H2B_10 107.6 . . ?
C4_10 C3_10 C2_10 115.6(6) . . ?
C4_10 C3_10 H3A_10 108.4 . . ?
C2_10 C3_10 H3A_10 108.4 . . ?
C4_10 C3_10 H3B_10 108.4 . . ?
C2_10 C3_10 H3B_10 108.4 . . ?
H3A_10 C3_10 H3B_10 107.4 . . ?
C3_10 C4_10 C5_10 114.4(7) . . ?
C3_10 C4_10 H4A_10 108.6 . . ?
C5_10 C4_10 H4A_10 108.6 . . ?
C3_10 C4_10 H4B_10 108.6 . . ?
C5_10 C4_10 H4B_10 108.6 . . ?
H4A_10 C4_10 H4B_10 107.6 . . ?
C4_10 C5_10 H5A_10 109.5 . . ?
C4_10 C5_10 H5B_10 109.5 . . ?
H5A_10 C5_10 H5B_10 109.5 . . ?
C4_10 C5_10 H5C_10 109.5 . . ?
H5A_10 C5_10 H5C_10 109.5 . . ?
H5B_10 C5_10 H5C_10 109.5 . . ?
C2_11 C1_11 H1A_11 109.5 . . ?
C2_11 C1_11 H1B_11 109.5 . . ?
H1A_11 C1_11 H1B_11 109.5 . . ?
C2_11 C1_11 H1C_11 109.5 . . ?
H1A_11 C1_11 H1C_11 109.5 . . ?
H1B_11 C1_11 H1C_11 109.5 . . ?
C1_11 C2_11 C3_11 114.9(10) . . ?
C1_11 C2_11 H2A_11 108.6 . . ?
C3_11 C2_11 H2A_11 108.6 . . ?
C1_11 C2_11 H2B_11 108.6 . . ?
C3_11 C2_11 H2B_11 108.6 . . ?
H2A_11 C2_11 H2B_11 107.5 . . ?
C4_11 C3_11 C2_11 116.9(8) . . ?
C4_11 C3_11 H3A_11 108.1 . . ?
C2_11 C3_11 H3A_11 108.1 . . ?
C4_11 C3_11 H3B_11 108.1 . . ?
C2_11 C3_11 H3B_11 108.1 . . ?
H3A_11 C3_11 H3B_11 107.3 . . ?
C3_11 C4_11 C5_11 112.3(9) . . ?
C3_11 C4_11 H4A_11 109.1 . . ?
C5_11 C4_11 H4A_11 109.1 . . ?
C3_11 C4_11 H4B_11 109.1 . . ?
C5_11 C4_11 H4B_11 109.1 . . ?
H4A_11 C4_11 H4B_11 107.9 . . ?
C4_11 C5_11 H5A_11 109.5 . . ?
C4_11 C5_11 H5B_11 109.5 . . ?
H5A_11 C5_11 H5B_11 109.5 . . ?
C4_11 C5_11 H5C_11 109.5 . . ?
H5A_11 C5_11 H5C_11 109.5 . . ?
H5B_11 C5_11 H5C_11 109.5 . . ?
C2_9 C1_9 H1A_9 109.5 . . ?
C2_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1B_9 109.5 . . ?
C2_9 C1_9 H1C_9 109.5 . . ?
H1A_9 C1_9 H1C_9 109.5 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?
C1_9 C2_9 C3_9 110.9(11) . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C3_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
C3_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 108.0 . . ?
C4_9 C3_9 C2_9 122.7(10) . . ?
C4_9 C3_9 H3A_9 106.6 . . ?
C2_9 C3_9 H3A_9 106.6 . . ?
C4_9 C3_9 H3B_9 106.6 . . ?
C2_9 C3_9 H3B_9 106.6 . . ?
H3A_9 C3_9 H3B_9 106.6 . . ?
C3_9 C4_9 C5_9 125.7(13) . . ?
C3_9 C4_9 H4A_9 105.9 . . ?
C5_9 C4_9 H4A_9 105.9 . . ?
C3_9 C4_9 H4B_9 105.9 . . ?
C5_9 C4_9 H4B_9 105.9 . . ?
H4A_9 C4_9 H4B_9 106.2 . . ?
C4_9 C5_9 H5A_9 109.5 . . ?
C4_9 C5_9 H5B_9 109.5 . . ?
H5A_9 C5_9 H5B_9 109.5 . . ?
C4_9 C5_9 H5C_9 109.5 . . ?
H5A_9 C5_9 H5C_9 109.5 . . ?
H5B_9 C5_9 H5C_9 109.5 . . ?
C2_12 C1_12 H1A_12 109.5 . . ?
C2_12 C1_12 H1B_12 109.5 . . ?
H1A_12 C1_12 H1B_12 109.5 . . ?
C2_12 C1_12 H1C_12 109.5 . . ?
H1A_12 C1_12 H1C_12 109.5 . . ?
H1B_12 C1_12 H1C_12 109.5 . . ?
C1_12 C2_12 C3_12 108.2(16) . . ?
C1_12 C2_12 H2A_12 110.0 . . ?
C3_12 C2_12 H2A_12 110.0 . . ?
C1_12 C2_12 H2B_12 110.0 . . ?
C3_12 C2_12 H2B_12 110.0 . . ?
H2A_12 C2_12 H2B_12 108.4 . . ?
C4_12 C3_12 C2_12 116.3(13) . . ?
C4_12 C3_12 H3A_12 108.2 . . ?
C2_12 C3_12 H3A_12 108.2 . . ?
C4_12 C3_12 H3B_12 108.2 . . ?
C2_12 C3_12 H3B_12 108.2 . . ?
H3A_12 C3_12 H3B_12 107.4 . . ?
C3_12 C4_12 C5_12 108.0(15) . . ?
C3_12 C4_12 H4A_12 110.1 . . ?
C5_12 C4_12 H4A_12 110.1 . . ?
C3_12 C4_12 H4B_12 110.1 . . ?
C5_12 C4_12 H4B_12 110.1 . . ?
H4A_12 C4_12 H4B_12 108.4 . . ?
C4_12 C5_12 H5A_12 109.5 . . ?
C4_12 C5_12 H5B_12 109.5 . . ?
H5A_12 C5_12 H5B_12 109.5 . . ?
C4_12 C5_12 H5C_12 109.5 . . ?
H5A_12 C5_12 H5C_12 109.5 . . ?
H5B_12 C5_12 H5C_12 109.5 . . ?

_refine_diff_density_max         1.062
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_RK324_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2418126'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen, Anorganische Chemie
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;

_vrf_PLAT910_RK324_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: Reflections effected by the beamstop were omitted
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C103 H136 B Cl Ge2 O3'
_chemical_formula_weight         1613.61

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.4877(4)
_cell_length_b                   18.0318(4)
_cell_length_c                   18.9385(5)
_cell_angle_alpha                77.2310(10)
_cell_angle_beta                 89.5030(10)
_cell_angle_gamma                73.8950(10)
_cell_volume                     4628.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9711
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      29.57

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.429
_exptl_crystal_size_min          0.392
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9387
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(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            292533
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.415
_diffrn_reflns_theta_max         29.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             25905
_reflns_number_gt                22540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle,DSR
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+4.3056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         25905
_refine_ls_number_parameters     1030
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_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 0.21547(2) 0.59762(2) 0.19818(2) 0.01184(4) Uani 1 1 d . . . . .
Ge2 Ge 0.43511(2) 0.69815(2) 0.21354(2) 0.01197(4) Uani 1 1 d . . . . .
Cl1 Cl 0.31376(3) 0.47672(2) 0.23060(2) 0.01863(7) Uani 1 1 d . . . . .
O1 O 0.35586(8) 0.65808(7) 0.09589(6) 0.0187(2) Uani 1 1 d . . . . .
C2 C 0.63020(11) 0.62621(9) 0.39674(8) 0.0182(3) Uani 1 1 d . . . . .
H2 H 0.658905 0.578140 0.431070 0.022 Uiso 1 1 calc R U . . .
C3 C 0.16768(11) 0.57663(9) 0.05326(8) 0.0178(3) Uani 1 1 d . . . . .
H3 H 0.112820 0.563765 0.074478 0.021 Uiso 1 1 calc R U . . .
C4 C 0.52131(10) 0.69872(8) 0.29215(7) 0.0129(2) Uani 1 1 d . . . . .
C5 C 0.08061(10) 0.58994(8) 0.21206(7) 0.0130(2) Uani 1 1 d . . . . .
C6 C 0.49866(11) 0.40423(9) 0.36359(8) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.22573(10) 0.60529(9) 0.09245(8) 0.0149(3) Uani 1 1 d . . . . .
C8 C 0.56473(10) 0.62704(8) 0.34260(8) 0.0134(2) Uani 1 1 d . . . . .
C9 C 0.65387(12) 0.69462(9) 0.40106(9) 0.0206(3) Uani 1 1 d . . . . .
H9 H 0.699953 0.692983 0.437176 0.025 Uiso 1 1 calc R U . . .
C10 C 0.32854(11) 0.61507(10) -0.01195(8) 0.0189(3) Uani 1 1 d . . . . .
C11 C 0.60825(10) 0.48551(9) 0.32898(8) 0.0148(3) Uani 1 1 d . . . . .
C12 C 0.44957(10) 0.54385(8) 0.36944(8) 0.0140(3) Uani 1 1 d . . . . .
C13 C 0.43189(11) 0.47018(9) 0.37870(8) 0.0159(3) Uani 1 1 d . . . . .
H13 H 0.371822 0.464782 0.396025 0.019 Uiso 1 1 calc R U . . .
C14 C 0.70604(11) 0.48913(9) 0.30074(8) 0.0171(3) Uani 1 1 d . . . . .
H14 H 0.707613 0.545597 0.290285 0.021 Uiso 1 1 calc R U . . .
C15 C 0.30324(11) 0.62548(9) 0.05717(8) 0.0162(3) Uani 1 1 d . . . . .
C16 C 0.18884(12) 0.56661(10) -0.01632(9) 0.0220(3) Uani 1 1 d . . . . .
H16 H 0.148228 0.547373 -0.042303 0.026 Uiso 1 1 calc R U . . .
C17 C 0.58639(11) 0.41317(9) 0.33879(8) 0.0172(3) Uani 1 1 d . . . . .
H17 H 0.632884 0.368854 0.328180 0.021 Uiso 1 1 calc R U . . .
C18 C 0.31602(10) 0.78136(8) 0.18445(8) 0.0145(3) Uani 1 1 d . . . . .
C19 C 0.26922(12) 0.58462(10) -0.04811(9) 0.0221(3) Uani 1 1 d . . . . .
H19 H 0.283956 0.576063 -0.095155 0.027 Uiso 1 1 calc R U . . .
C20 C 0.60411(11) 0.64987(10) 0.12631(9) 0.0198(3) Uani 1 1 d . . . . .
H20 H 0.644140 0.655722 0.162954 0.024 Uiso 1 1 calc R U . . .
C21 C 0.00427(10) 0.66128(9) 0.19126(8) 0.0159(3) Uani 1 1 d . . . . .
C22 C 0.45080(11) 0.64995(9) 0.08082(8) 0.0166(3) Uani 1 1 d . . . . .
C23 C 0.05578(10) 0.51719(9) 0.22770(8) 0.0143(3) Uani 1 1 d . . . . .
C24 C 0.37160(10) 0.61180(8) 0.38845(8) 0.0145(3) Uani 1 1 d . . . . .
H24 H 0.393682 0.660712 0.375465 0.017 Uiso 1 1 calc R U . . .
C25 C 0.50633(11) 0.65933(9) 0.13603(8) 0.0155(3) Uani 1 1 d . . . . .
C26 C 0.72083(12) 0.46021(10) 0.23004(9) 0.0217(3) Uani 1 1 d . . . . .
H26A H 0.667257 0.491000 0.194890 0.033 Uiso 1 1 calc R U . . .
H26B H 0.723309 0.403980 0.239849 0.033 Uiso 1 1 calc R U . . .
H26C H 0.781368 0.467158 0.210221 0.033 Uiso 1 1 calc R U . . .
C27 C 0.48547(12) 0.63621(10) 0.01477(8) 0.0200(3) Uani 1 1 d . . . . .
C28 C 0.53946(10) 0.55146(8) 0.34468(7) 0.0133(2) Uani 1 1 d . . . . .
C29 C -0.00569(11) 0.77521(10) 0.25035(9) 0.0215(3) Uani 1 1 d . . . . .
C30 C 0.41384(12) 0.64127(11) -0.04611(8) 0.0231(3) Uani 1 1 d . . . . .
C31 C 0.60984(12) 0.76550(9) 0.35230(9) 0.0197(3) Uani 1 1 d . . . . .
H31 H 0.625580 0.812359 0.355822 0.024 Uiso 1 1 calc R U . . .
C32 C 0.64265(12) 0.63178(12) 0.06252(10) 0.0270(4) Uani 1 1 d . . . . .
H32 H 0.709648 0.623461 0.056515 0.032 Uiso 1 1 calc R U . . .
C33 C 0.29958(11) 0.85494(9) 0.12764(8) 0.0175(3) Uani 1 1 d . . . . .
C34 C -0.11056(12) 0.58683(10) 0.18519(10) 0.0237(3) Uani 1 1 d . . . . .
H34 H -0.173069 0.585425 0.172012 0.028 Uiso 1 1 calc R U . . .
C35 C 0.00960(11) 0.74455(9) 0.18709(9) 0.0178(3) Uani 1 1 d . . . . .
C36 C 0.17026(12) 0.46493(12) 0.45529(9) 0.0253(3) Uani 1 1 d . . . . .
H36A H 0.238909 0.447040 0.446895 0.038 Uiso 1 1 calc R U . . .
H36B H 0.152263 0.423022 0.490138 0.038 Uiso 1 1 calc R U . . .
H36C H 0.157419 0.512655 0.474714 0.038 Uiso 1 1 calc R U . . .
C37 C 0.11116(11) 0.48380(10) 0.38358(8) 0.0188(3) Uani 1 1 d . . . . .
H37 H 0.121619 0.533249 0.352911 0.023 Uiso 1 1 calc R U . . .
C38 C -0.02079(13) 0.85629(11) 0.24393(10) 0.0269(3) Uani 1 1 d . . . . .
H38 H -0.030100 0.876585 0.286484 0.032 Uiso 1 1 calc R U . . .
C39 C 0.54280(10) 0.76904(8) 0.29817(8) 0.0151(3) Uani 1 1 d . . . . .
C40 C -0.08939(11) 0.65826(10) 0.17711(10) 0.0228(3) Uani 1 1 d . . . . .
H40 H -0.139232 0.706317 0.161659 0.027 Uiso 1 1 calc R U . . .
C41 C 0.58406(12) 0.62578(12) 0.00755(9) 0.0263(3) Uani 1 1 d . . . . .
H41 H 0.611639 0.614326 -0.035884 0.032 Uiso 1 1 calc R U . . .
C42 C 0.35809(12) 0.59435(10) 0.47037(8) 0.0217(3) Uani 1 1 d . . . . .
H42A H 0.313349 0.640790 0.482813 0.033 Uiso 1 1 calc R U . . .
H42B H 0.420323 0.582300 0.496732 0.033 Uiso 1 1 calc R U . . .
H42C H 0.331987 0.548811 0.483866 0.033 Uiso 1 1 calc R U . . .
C43 C 0.24754(10) 0.75232(8) 0.21930(8) 0.0150(3) Uani 1 1 d . . . . .
H43 H 0.184297 0.785997 0.219876 0.018 Uiso 1 1 calc R U . . .
C44 C -0.02272(13) 0.90854(10) 0.17742(11) 0.0282(4) Uani 1 1 d . . . . .
C45 C 0.27493(10) 0.62816(9) 0.34517(8) 0.0154(3) Uani 1 1 d . . . . .
H45A H 0.224964 0.666503 0.365234 0.019 Uiso 1 1 calc R U . . .
H45B H 0.256475 0.578131 0.353691 0.019 Uiso 1 1 calc R U . . .
C46 C 0.14448(12) 0.37518(9) 0.22814(9) 0.0204(3) Uani 1 1 d . . . . .
O3 O 0.14421(18) 0.77568(14) 0.65598(13) 0.0741(5) Uani 1 1 d . . . . .
C48 C 0.03078(16) 0.74741(14) 0.38662(11) 0.0394(5) Uani 1 1 d . . . . .
H48A H 0.092183 0.757959 0.373243 0.059 Uiso 1 1 calc R U . . .
H48B H 0.041263 0.704583 0.430376 0.059 Uiso 1 1 calc R U . . .
H48C H -0.014277 0.795437 0.396037 0.059 Uiso 1 1 calc R U . . .
C49 C -0.00620(13) 0.87707(10) 0.11636(10) 0.0263(3) Uani 1 1 d . . . . .
H49 H -0.005870 0.911735 0.070647 0.032 Uiso 1 1 calc R U . . .
C50 C 0.00416(12) 0.50201(12) 0.39875(9) 0.0269(4) Uani 1 1 d . . . . .
H50A H -0.034490 0.521640 0.352734 0.040 Uiso 1 1 calc R U . . .
H50B H -0.011938 0.542451 0.427458 0.040 Uiso 1 1 calc R U . . .
H50C H -0.009574 0.453605 0.425761 0.040 Uiso 1 1 calc R U . . .
C51 C 0.40870(12) 0.89622(9) 0.27302(9) 0.0204(3) Uani 1 1 d . . . . .
C52 C 0.12315(13) 0.38912(10) 0.14715(9) 0.0253(3) Uani 1 1 d . . . . .
H52 H 0.090458 0.446885 0.128592 0.030 Uiso 1 1 calc R U . . .
C53 C 0.14046(11) 0.41968(9) 0.34066(8) 0.0181(3) Uani 1 1 d . . . . .
C54 C 0.00995(12) 0.79632(9) 0.11966(9) 0.0209(3) Uani 1 1 d . . . . .
C55 C 0.49456(11) 0.84960(9) 0.25147(8) 0.0166(3) Uani 1 1 d . . . . .
C56 C 0.11886(10) 0.43681(9) 0.26534(8) 0.0157(3) Uani 1 1 d . . . . .
C57 C 0.02459(14) 0.76768(10) 0.05006(9) 0.0265(4) Uani 1 1 d . . . . .
H57 H 0.046513 0.708429 0.063499 0.032 Uiso 1 1 calc R U . . .
C58 C 0.47594(12) 0.32540(9) 0.37438(10) 0.0238(3) Uani 1 1 d . . . . .
H58 H 0.405769 0.335212 0.382803 0.029 Uiso 1 1 calc R U . . .
C59 C 0.18708(13) 0.34154(10) 0.37646(10) 0.0263(3) Uani 1 1 d . . . . .
H59 H 0.200866 0.329897 0.427323 0.032 Uiso 1 1 calc R U . . .
C60 C 0.78783(12) 0.43984(12) 0.35720(10) 0.0277(4) Uani 1 1 d . . . . .
H60A H 0.785881 0.384589 0.369472 0.042 Uiso 1 1 calc R U . . .
H60B H 0.780049 0.461039 0.400963 0.042 Uiso 1 1 calc R U . . .
H60C H 0.849777 0.442403 0.337210 0.042 Uiso 1 1 calc R U . . .
C61 C -0.01121(13) 0.72278(11) 0.32435(10) 0.0276(4) Uani 1 1 d . . . . .
H61 H 0.026760 0.667322 0.324055 0.033 Uiso 1 1 calc R U . . .
C62 C 0.05474(17) 0.34334(13) 0.13076(12) 0.0370(4) Uani 1 1 d . . . . .
H62A H 0.041413 0.354528 0.078233 0.056 Uiso 1 1 calc R U . . .
H62B H -0.005599 0.359713 0.154408 0.056 Uiso 1 1 calc R U . . .
H62C H 0.084502 0.286388 0.149109 0.056 Uiso 1 1 calc R U . . .
C63 C -0.03925(11) 0.51748(9) 0.21277(9) 0.0190(3) Uani 1 1 d . . . . .
H63 H -0.054866 0.468539 0.221933 0.023 Uiso 1 1 calc R U . . .
C64 C 0.36891(13) 0.97363(10) 0.23286(10) 0.0251(3) Uani 1 1 d . . . . .
H64 H 0.310866 1.004964 0.247341 0.030 Uiso 1 1 calc R U . . .
C65 C 0.49648(14) 0.95953(10) 0.15270(10) 0.0288(4) Uani 1 1 d . . . . .
H65 H 0.526452 0.981200 0.111537 0.035 Uiso 1 1 calc R U . . .
C66 C 0.63762(13) 0.83776(10) 0.16880(10) 0.0278(4) Uani 1 1 d . . . . .
H66 H 0.653729 0.781362 0.196646 0.033 Uiso 1 1 calc R U . . .
C67 C 0.25753(16) 0.98774(12) 0.01084(11) 0.0349(4) Uani 1 1 d . . . . .
H67 H 0.243057 1.032428 -0.028987 0.042 Uiso 1 1 calc R U . . .
C68 C 0.53958(12) 0.88191(9) 0.19101(9) 0.0216(3) Uani 1 1 d . . . . .
C69 C 0.36436(14) 0.86363(11) 0.07443(11) 0.0303(4) Uani 1 1 d . . . . .
H69 H 0.424084 0.823992 0.077444 0.036 Uiso 1 1 calc R U . . .
C70 C 0.41143(14) 1.00613(10) 0.17262(10) 0.0271(4) Uani 1 1 d . . . . .
C71 C 0.39270(17) 0.89732(15) 0.40423(11) 0.0423(5) Uani 1 1 d . . . . .
H71A H 0.462883 0.878570 0.412245 0.063 Uiso 1 1 calc R U . . .
H71B H 0.362834 0.877836 0.448465 0.063 Uiso 1 1 calc R U . . .
H71C H 0.372053 0.955406 0.391886 0.063 Uiso 1 1 calc R U . . .
C72 C 0.34320(17) 0.92971(12) 0.01647(12) 0.0404(5) Uani 1 1 d . . . . .
H72 H 0.388617 0.934572 -0.019491 0.049 Uiso 1 1 calc R U . . .
C73 C 0.21623(16) 0.36874(13) 0.10726(12) 0.0369(4) Uani 1 1 d . . . . .
H73A H 0.200602 0.380741 0.054981 0.055 Uiso 1 1 calc R U . . .
H73B H 0.249709 0.312225 0.124135 0.055 Uiso 1 1 calc R U . . .
H73C H 0.257841 0.400238 0.117190 0.055 Uiso 1 1 calc R U . . .
C74 C 0.63848(15) 0.83827(12) 0.08799(11) 0.0347(4) Uani 1 1 d . . . . .
H74A H 0.626409 0.892870 0.059656 0.052 Uiso 1 1 calc R U . . .
H74B H 0.588211 0.815916 0.075227 0.052 Uiso 1 1 calc R U . . .
H74C H 0.701388 0.806354 0.077272 0.052 Uiso 1 1 calc R U . . .
C75 C 0.21394(14) 0.28032(10) 0.34012(11) 0.0306(4) Uani 1 1 d . . . . .
C76 C 0.46144(15) 0.59157(15) -0.09979(11) 0.0381(5) Uani 1 1 d . . . . .
H76A H 0.414172 0.597118 -0.138708 0.057 Uiso 1 1 calc R U . . .
H76B H 0.485099 0.535726 -0.074352 0.057 Uiso 1 1 calc R U . . .
H76C H 0.515427 0.610150 -0.120555 0.057 Uiso 1 1 calc R U . . .
C77 C 0.71458(14) 0.87404(13) 0.18958(13) 0.0369(4) Uani 1 1 d . . . . .
H77A H 0.777725 0.844782 0.176677 0.055 Uiso 1 1 calc R U . . .
H77B H 0.715566 0.870848 0.241917 0.055 Uiso 1 1 calc R U . . .
H77C H 0.699621 0.929681 0.163434 0.055 Uiso 1 1 calc R U . . .
C78 C 0.19230(14) 0.29863(10) 0.26629(11) 0.0291(4) Uani 1 1 d . . . . .
H78 H 0.210661 0.257607 0.240594 0.035 Uiso 1 1 calc R U . . .
C79 C -0.04564(17) 0.99797(11) 0.16931(13) 0.0384(5) Uani 1 1 d . . . . .
H79 H -0.025140 1.020537 0.120634 0.046 Uiso 1 1 calc R U . . .
C80 C 0.36206(14) 0.86637(11) 0.34204(11) 0.0301(4) Uani 1 1 d . . . . .
H80 H 0.386186 0.807186 0.354988 0.036 Uiso 1 1 calc R U . . .
C81 C 0.37630(16) 0.72931(13) -0.08600(11) 0.0358(5) Uani 1 1 d . . . . .
H81A H 0.430037 0.747860 -0.107344 0.054 Uiso 1 1 calc R U . . .
H81B H 0.346714 0.760968 -0.051514 0.054 Uiso 1 1 calc R U . . .
H81C H 0.328343 0.734983 -0.124468 0.054 Uiso 1 1 calc R U . . .
C82 C 0.49500(17) 0.28920(12) 0.30814(12) 0.0373(5) Uani 1 1 d . . . . .
H82A H 0.459195 0.327367 0.265417 0.056 Uiso 1 1 calc R U . . .
H82B H 0.474049 0.240913 0.316407 0.056 Uiso 1 1 calc R U . . .
H82C H 0.563991 0.276100 0.300084 0.056 Uiso 1 1 calc R U . . .
C83 C 0.25204(16) 0.88953(14) 0.33378(13) 0.0408(5) Uani 1 1 d . . . . .
H83A H 0.226216 0.946917 0.328417 0.061 Uiso 1 1 calc R U . . .
H83B H 0.227099 0.861875 0.376874 0.061 Uiso 1 1 calc R U . . .
H83C H 0.232403 0.874631 0.290748 0.061 Uiso 1 1 calc R U . . .
C84 C 0.21367(14) 0.91516(11) 0.12174(11) 0.0321(4) Uani 1 1 d . . . . .
H84 H 0.168577 0.911474 0.158144 0.038 Uiso 1 1 calc R U . . .
C85 C 0.10310(19) 0.79591(12) 0.00637(12) 0.0415(5) Uani 1 1 d . . . . .
H85A H 0.119053 0.768251 -0.033150 0.062 Uiso 1 1 calc R U . . .
H85B H 0.160676 0.784364 0.038241 0.062 Uiso 1 1 calc R U . . .
H85C H 0.079684 0.853151 -0.013880 0.062 Uiso 1 1 calc R U . . .
C86 C -0.07036(18) 0.79230(13) 0.00431(12) 0.0430(5) Uani 1 1 d . . . . .
H86A H -0.097635 0.849953 -0.004991 0.064 Uiso 1 1 calc R U . . .
H86B H -0.115765 0.766390 0.030583 0.064 Uiso 1 1 calc R U . . .
H86C H -0.058372 0.776274 -0.041886 0.064 Uiso 1 1 calc R U . . .
C87 C 0.19284(15) 0.98036(12) 0.06366(13) 0.0387(5) Uani 1 1 d . . . . .
H87 H 0.133330 1.020310 0.060309 0.046 Uiso 1 1 calc R U . . .
C88 C -0.11565(16) 0.72269(14) 0.33935(12) 0.0388(5) Uani 1 1 d . . . . .
H88A H -0.154308 0.776505 0.340134 0.058 Uiso 1 1 calc R U . . .
H88B H -0.117056 0.687043 0.386370 0.058 Uiso 1 1 calc R U . . .
H88C H -0.142150 0.704445 0.301106 0.058 Uiso 1 1 calc R U . . .
C89 C 0.53145(18) 0.26751(12) 0.44218(12) 0.0399(5) Uani 1 1 d . . . . .
H89A H 0.514438 0.217511 0.449430 0.060 Uiso 1 1 calc R U . . .
H89B H 0.514725 0.290463 0.484506 0.060 Uiso 1 1 calc R U . . .
H89C H 0.600725 0.257503 0.435977 0.060 Uiso 1 1 calc R U . . .
C90 C -0.15363(18) 1.03498(13) 0.17028(18) 0.0540(7) Uani 1 1 d . . . . .
H90A H -0.167212 1.092564 0.163213 0.081 Uiso 1 1 calc R U . . .
H90B H -0.176425 1.013270 0.217058 0.081 Uiso 1 1 calc R U . . .
H90C H -0.186753 1.022927 0.131203 0.081 Uiso 1 1 calc R U . . .
C91 C 0.00787(18) 1.02144(14) 0.22569(18) 0.0546(7) Uani 1 1 d . . . . .
H91A H 0.077109 0.996563 0.224994 0.082 Uiso 1 1 calc R U . . .
H91B H -0.014216 1.003667 0.273874 0.082 Uiso 1 1 calc R U . . .
H91C H -0.004832 1.079203 0.214501 0.082 Uiso 1 1 calc R U . . .
C92 C 0.36998(18) 1.09086(11) 0.12870(13) 0.0423(5) Uani 1 1 d . . . . .
H92 H 0.373071 1.088746 0.076383 0.051 Uiso 1 1 calc R U . . .
C93 C 0.26391(19) 0.19419(12) 0.37796(14) 0.0463(6) Uani 1 1 d . . . . .
H93 H 0.320757 0.176053 0.349347 0.056 Uiso 1 1 calc R U . . .
C94 C 0.2657(2) 1.12849(14) 0.1411(2) 0.0674(7) Uani 1 1 d . . . . .
H94A H 0.241589 1.178956 0.105499 0.101 Uiso 1 1 calc R U . . .
H94B H 0.260655 1.138011 0.190117 0.101 Uiso 1 1 calc R U . . .
H94C H 0.227378 1.092863 0.135557 0.101 Uiso 1 1 calc R U . . .
B1 B 0.27336(11) 0.66198(9) 0.25907(9) 0.0135(3) Uani 1 1 d . . . . .
C97 C 0.1988(3) 0.14194(15) 0.37335(18) 0.0640(8) Uani 1 1 d . . . . .
H97A H 0.177375 0.149561 0.322639 0.096 Uiso 1 1 calc R U . . .
H97B H 0.142642 0.156384 0.401991 0.096 Uiso 1 1 calc R U . . .
H97C H 0.234320 0.086250 0.392449 0.096 Uiso 1 1 calc R U . . .
C99 C 0.1386(3) 0.7571(2) 0.7834(2) 0.0874(11) Uani 1 1 d . . . . .
H99A H 0.183190 0.703622 0.796185 0.131 Uiso 1 1 calc R U . . .
H99B H 0.094188 0.764773 0.822183 0.131 Uiso 1 1 calc R U . . .
H99C H 0.175116 0.796277 0.777211 0.131 Uiso 1 1 calc R U . . .
C100 C 0.0836(3) 0.7673(2) 0.71517(18) 0.0705(9) Uani 1 1 d . . . . .
H10A H 0.059531 0.720654 0.716962 0.085 Uiso 1 1 calc R U . . .
H10B H 0.027574 0.814913 0.708591 0.085 Uiso 1 1 calc R U . . .
C101 C 0.0937(3) 0.7932(3) 0.5884(2) 0.0870(9) Uani 1 1 d . . . . .
H10C H 0.041305 0.843202 0.582832 0.104 Uiso 1 1 calc R U . . .
H10D H 0.064688 0.750242 0.585550 0.104 Uiso 1 1 calc R U . . .
C102 C 0.1612(3) 0.8013(3) 0.5295(2) 0.0924(11) Uani 1 1 d . . . . .
H10E H 0.125449 0.816909 0.482389 0.139 Uiso 1 1 calc R U . . .
H10F H 0.210169 0.750498 0.533158 0.139 Uiso 1 1 calc R U . . .
H10G H 0.192387 0.841880 0.534223 0.139 Uiso 1 1 calc R U . . .
O1_1 O 0.2711(4) 1.0051(3) 0.6302(3) 0.0741(5) Uani 0.458(4) 1 d D U P A 1
C1_1 C 0.3513(6) 0.9484(6) 0.6650(5) 0.0870(9) Uani 0.458(4) 1 d D U P A 1
H1A_1 H 0.335362 0.920522 0.712657 0.104 Uiso 0.458(4) 1 calc R U P A 1
H1B_1 H 0.376843 0.908906 0.635556 0.104 Uiso 0.458(4) 1 calc R U P A 1
C2_1 C 0.4143(7) 0.9857(4) 0.6734(5) 0.0874(11) Uani 0.458(4) 1 d D U P A 1
H2A_1 H 0.476747 0.958109 0.658037 0.131 Uiso 0.458(4) 1 calc R U P A 1
H2B_1 H 0.420401 0.987054 0.724533 0.131 Uiso 0.458(4) 1 calc R U P A 1
H2C_1 H 0.393038 1.040024 0.643820 0.131 Uiso 0.458(4) 1 calc R U P A 1
C3_1 C 0.2168(10) 0.9734(8) 0.5877(9) 0.125(4) Uani 0.458(4) 1 d D U P A 1
H3A_1 H 0.252158 0.961614 0.544708 0.150 Uiso 0.458(4) 1 calc R U P A 1
H3B_1 H 0.207620 0.923400 0.616889 0.150 Uiso 0.458(4) 1 calc R U P A 1
C4_1 C 0.1302(12) 1.0269(16) 0.5664(14) 0.201(10) Uani 0.458(4) 1 d D U P A 1
H4A_1 H 0.108789 1.022144 0.519130 0.301 Uiso 0.458(4) 1 calc R U P A 1
H4B_1 H 0.136029 1.080524 0.562605 0.301 Uiso 0.458(4) 1 calc R U P A 1
H4C_1 H 0.083242 1.016850 0.602146 0.301 Uiso 0.458(4) 1 calc R U P A 1
O1_2 O 0.2709(4) 0.9934(3) 0.5908(3) 0.0741(5) Uani 0.542(4) 1 d D U P A 2
C1_2 C 0.3574(5) 0.9639(5) 0.6272(4) 0.0870(9) Uani 0.542(4) 1 d D U P A 2
H1A_2 H 0.348599 0.988524 0.669552 0.104 Uiso 0.542(4) 1 calc R U P A 2
H1B_2 H 0.361069 0.907452 0.647123 0.104 Uiso 0.542(4) 1 calc R U P A 2
C2_2 C 0.4460(7) 0.9618(6) 0.6104(8) 0.136(4) Uani 0.542(4) 1 d D U P A 2
H2A_2 H 0.489238 0.938106 0.653931 0.204 Uiso 0.542(4) 1 calc R U P A 2
H2B_2 H 0.449619 1.015888 0.590476 0.204 Uiso 0.542(4) 1 calc R U P A 2
H2C_2 H 0.465238 0.930015 0.574128 0.204 Uiso 0.542(4) 1 calc R U P A 2
C3_2 C 0.1798(8) 1.0018(12) 0.6098(7) 0.158(6) Uani 0.542(4) 1 d D U P A 2
H3A_2 H 0.176033 0.948902 0.636055 0.190 Uiso 0.542(4) 1 calc R U P A 2
H3B_2 H 0.168208 1.035878 0.645243 0.190 Uiso 0.542(4) 1 calc R U P A 2
C4_2 C 0.1059(8) 1.0312(8) 0.5602(6) 0.0924(11) Uani 0.542(4) 1 d D U P A 2
H4A_2 H 0.045484 1.033224 0.584385 0.139 Uiso 0.542(4) 1 calc R U P A 2
H4B_2 H 0.112722 0.997031 0.525660 0.139 Uiso 0.542(4) 1 calc R U P A 2
H4C_2 H 0.105505 1.084719 0.534347 0.139 Uiso 0.542(4) 1 calc R U P A 2
H300 H 0.3743(15) 0.6346(12) 0.2439(11) 0.023(5) Uiso 1 1 d . . . . .
C600 C 0.3022(2) 0.18259(15) 0.45367(17) 0.0621(8) Uani 1 1 d . . . . .
H60D H 0.342482 0.127888 0.470675 0.093 Uiso 1 1 calc R U . . .
H60E H 0.248549 0.193095 0.485307 0.093 Uiso 1 1 calc R U . . .
H60F H 0.340893 0.219181 0.454768 0.093 Uiso 1 1 calc R U . . .
C700 C 0.4301(2) 1.14292(14) 0.1407(2) 0.0674(7) Uani 1 1 d . . . . .
H70A H 0.407061 1.194782 0.106935 0.101 Uiso 1 1 calc R U . . .
H70B H 0.497415 1.118340 0.132252 0.101 Uiso 1 1 calc R U . . .
H70C H 0.425337 1.149708 0.190622 0.101 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 C7 1.9834(14) . ?
Ge1 C5 2.0077(14) . ?
Ge1 B1 2.1280(16) . ?
Ge1 Cl1 2.2042(4) . ?
Ge2 C25 1.9331(15) . ?
Ge2 C18 1.9356(14) . ?
Ge2 C4 1.9550(14) . ?
Ge2 H300 1.64(2) . ?
O1 C22 1.3764(18) . ?
O1 C15 1.3832(18) . ?
C2 C9 1.388(2) . ?
C2 C8 1.398(2) . ?
C2 H2 0.9500 . ?
C3 C16 1.389(2) . ?
C3 C7 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C8 1.4115(19) . ?
C4 C39 1.415(2) . ?
C5 C23 1.423(2) . ?
C5 C21 1.4238(19) . ?
C6 C17 1.390(2) . ?
C6 C13 1.393(2) . ?
C6 C58 1.517(2) . ?
C7 C15 1.395(2) . ?
C8 C28 1.4987(19) . ?
C9 C31 1.389(2) . ?
C9 H9 0.9500 . ?
C10 C15 1.395(2) . ?
C10 C19 1.395(2) . ?
C10 C30 1.531(2) . ?
C11 C17 1.399(2) . ?
C11 C28 1.410(2) . ?
C11 C14 1.523(2) . ?
C12 C13 1.395(2) . ?
C12 C28 1.412(2) . ?
C12 C24 1.525(2) . ?
C13 H13 0.9500 . ?
C14 C26 1.534(2) . ?
C14 C60 1.534(2) . ?
C14 H14 1.0000 . ?
C16 C19 1.391(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C43 1.348(2) . ?
C18 C33 1.4740(19) . ?
C19 H19 0.9500 . ?
C20 C32 1.392(2) . ?
C20 C25 1.395(2) . ?
C20 H20 0.9500 . ?
C21 C40 1.404(2) . ?
C21 C35 1.509(2) . ?
C22 C27 1.391(2) . ?
C22 C25 1.392(2) . ?
C23 C63 1.406(2) . ?
C23 C56 1.505(2) . ?
C24 C42 1.535(2) . ?
C24 C45 1.551(2) . ?
C24 H24 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C41 1.398(2) . ?
C27 C30 1.528(2) . ?
C29 C38 1.395(2) . ?
C29 C35 1.418(2) . ?
C29 C61 1.523(2) . ?
C30 C76 1.536(3) . ?
C30 C81 1.544(3) . ?
C31 C39 1.397(2) . ?
C31 H31 0.9500 . ?
C32 C41 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C69 1.384(2) . ?
C33 C84 1.393(2) . ?
C34 C40 1.381(2) . ?
C34 C63 1.381(2) . ?
C34 H34 0.9500 . ?
C35 C54 1.406(2) . ?
C36 C37 1.532(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C53 1.522(2) . ?
C37 C50 1.531(2) . ?
C37 H37 1.0000 . ?
C38 C44 1.392(3) . ?
C38 H38 0.9500 . ?
C39 C55 1.503(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 B1 1.576(2) . ?
C43 H43 0.9500 . ?
C44 C49 1.388(3) . ?
C44 C79 1.526(2) . ?
C45 B1 1.608(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C78 1.395(2) . ?
C46 C56 1.408(2) . ?
C46 C52 1.518(2) . ?
O3 C101 1.408(4) . ?
O3 C100 1.425(4) . ?
C48 C61 1.534(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.396(2) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C64 1.397(2) . ?
C51 C55 1.408(2) . ?
C51 C80 1.527(2) . ?
C52 C62 1.527(3) . ?
C52 C73 1.534(3) . ?
C52 H52 1.0000 . ?
C53 C59 1.400(2) . ?
C53 C56 1.410(2) . ?
C54 C57 1.511(2) . ?
C55 C68 1.407(2) . ?
C57 C86 1.534(3) . ?
C57 C85 1.535(3) . ?
C57 H57 1.0000 . ?
C58 C82 1.527(3) . ?
C58 C89 1.531(3) . ?
C58 H58 1.0000 . ?
C59 C75 1.392(3) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C88 1.538(3) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C64 C70 1.385(3) . ?
C64 H64 0.9500 . ?
C65 C70 1.387(3) . ?
C65 C68 1.396(2) . ?
C65 H65 0.9500 . ?
C66 C74 1.528(3) . ?
C66 C68 1.529(2) . ?
C66 C77 1.534(3) . ?
C66 H66 1.0000 . ?
C67 C72 1.371(3) . ?
C67 C87 1.375(3) . ?
C67 H67 0.9500 . ?
C69 C72 1.394(2) . ?
C69 H69 0.9500 . ?
C70 C92 1.525(2) . ?
C71 C80 1.527(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C78 1.381(3) . ?
C75 C93 1.531(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 0.9500 . ?
C79 C91 1.522(3) . ?
C79 C90 1.523(3) . ?
C79 H79 1.0000 . ?
C80 C83 1.532(3) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C87 1.386(2) . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C700 1.498(4) . ?
C92 C94 1.514(4) . ?
C92 H92 1.0000 . ?
C93 C600 1.492(4) . ?
C93 C97 1.522(4) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
B1 H300 1.46(2) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C99 C100 1.473(5) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.486(5) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
O1_1 C1_1 1.373(9) . ?
O1_1 C3_1 1.434(10) . ?
C1_1 C2_1 1.305(10) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 C4_1 1.354(13) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
O1_2 C3_2 1.340(10) . ?
O1_2 C1_2 1.346(8) . ?
C1_2 C2_2 1.313(10) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 C4_2 1.337(12) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C600 H60D 0.9800 . ?
C600 H60E 0.9800 . ?
C600 H60F 0.9800 . ?
C700 H70A 0.9800 . ?
C700 H70B 0.9800 . ?
C700 H70C 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
C7 Ge1 C5 101.78(6) . . ?
C7 Ge1 B1 125.24(6) . . ?
C5 Ge1 B1 120.10(6) . . ?
C7 Ge1 Cl1 95.18(4) . . ?
C5 Ge1 Cl1 107.69(4) . . ?
B1 Ge1 Cl1 103.01(4) . . ?
C25 Ge2 C18 116.02(6) . . ?
C25 Ge2 C4 111.42(6) . . ?
C18 Ge2 C4 121.56(6) . . ?
C25 Ge2 H300 104.8(7) . . ?
C18 Ge2 H300 90.2(7) . . ?
C4 Ge2 H300 108.9(7) . . ?
C22 O1 C15 117.95(12) . . ?
C9 C2 C8 120.92(14) . . ?
C9 C2 H2 119.5 . . ?
C8 C2 H2 119.5 . . ?
C16 C3 C7 121.04(14) . . ?
C16 C3 H3 119.5 . . ?
C7 C3 H3 119.5 . . ?
C8 C4 C39 119.60(13) . . ?
C8 C4 Ge2 119.14(10) . . ?
C39 C4 Ge2 121.24(10) . . ?
C23 C5 C21 117.49(13) . . ?
C23 C5 Ge1 123.95(10) . . ?
C21 C5 Ge1 117.39(10) . . ?
C17 C6 C13 117.78(13) . . ?
C17 C6 C58 121.48(14) . . ?
C13 C6 C58 120.73(14) . . ?
C15 C7 C3 116.49(13) . . ?
C15 C7 Ge1 120.67(11) . . ?
C3 C7 Ge1 121.74(11) . . ?
C2 C8 C4 119.46(13) . . ?
C2 C8 C28 117.14(12) . . ?
C4 C8 C28 123.27(12) . . ?
C2 C9 C31 119.66(14) . . ?
C2 C9 H9 120.2 . . ?
C31 C9 H9 120.2 . . ?
C15 C10 C19 116.49(14) . . ?
C15 C10 C30 120.04(14) . . ?
C19 C10 C30 123.36(14) . . ?
C17 C11 C28 119.23(13) . . ?
C17 C11 C14 117.71(13) . . ?
C28 C11 C14 123.06(13) . . ?
C13 C12 C28 118.55(13) . . ?
C13 C12 C24 118.24(13) . . ?
C28 C12 C24 123.19(13) . . ?
C6 C13 C12 122.72(14) . . ?
C6 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C11 C14 C26 110.27(12) . . ?
C11 C14 C60 111.30(13) . . ?
C26 C14 C60 110.14(14) . . ?
C11 C14 H14 108.4 . . ?
C26 C14 H14 108.4 . . ?
C60 C14 H14 108.3 . . ?
O1 C15 C10 120.44(13) . . ?
O1 C15 C7 114.99(13) . . ?
C10 C15 C7 124.57(14) . . ?
C3 C16 C19 120.31(15) . . ?
C3 C16 H16 119.8 . . ?
C19 C16 H16 119.8 . . ?
C6 C17 C11 121.94(14) . . ?
C6 C17 H17 119.0 . . ?
C11 C17 H17 119.0 . . ?
C43 C18 C33 126.17(13) . . ?
C43 C18 Ge2 105.04(10) . . ?
C33 C18 Ge2 128.07(11) . . ?
C16 C19 C10 121.01(14) . . ?
C16 C19 H19 119.5 . . ?
C10 C19 H19 119.5 . . ?
C32 C20 C25 119.54(15) . . ?
C32 C20 H20 120.2 . . ?
C25 C20 H20 120.2 . . ?
C40 C21 C5 120.17(14) . . ?
C40 C21 C35 112.74(13) . . ?
C5 C21 C35 126.94(13) . . ?
O1 C22 C27 121.80(14) . . ?
O1 C22 C25 114.07(13) . . ?
C27 C22 C25 124.10(14) . . ?
C63 C23 C5 119.47(13) . . ?
C63 C23 C56 113.15(13) . . ?
C5 C23 C56 127.19(13) . . ?
C12 C24 C42 110.11(12) . . ?
C12 C24 C45 111.98(12) . . ?
C42 C24 C45 110.75(12) . . ?
C12 C24 H24 108.0 . . ?
C42 C24 H24 108.0 . . ?
C45 C24 H24 108.0 . . ?
C22 C25 C20 118.03(14) . . ?
C22 C25 Ge2 115.27(11) . . ?
C20 C25 Ge2 126.18(12) . . ?
C14 C26 H26A 109.5 . . ?
C14 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C14 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 C41 116.06(15) . . ?
C22 C27 C30 118.87(14) . . ?
C41 C27 C30 124.80(14) . . ?
C11 C28 C12 119.78(13) . . ?
C11 C28 C8 120.37(13) . . ?
C12 C28 C8 119.56(13) . . ?
C38 C29 C35 118.98(16) . . ?
C38 C29 C61 119.14(15) . . ?
C35 C29 C61 121.80(15) . . ?
C27 C30 C10 108.39(12) . . ?
C27 C30 C76 111.49(15) . . ?
C10 C30 C76 111.89(15) . . ?
C27 C30 C81 107.30(14) . . ?
C10 C30 C81 107.95(15) . . ?
C76 C30 C81 109.64(16) . . ?
C9 C31 C39 121.12(14) . . ?
C9 C31 H31 119.4 . . ?
C39 C31 H31 119.4 . . ?
C41 C32 C20 120.65(15) . . ?
C41 C32 H32 119.7 . . ?
C20 C32 H32 119.7 . . ?
C69 C33 C84 117.58(15) . . ?
C69 C33 C18 121.43(14) . . ?
C84 C33 C18 120.71(14) . . ?
C40 C34 C63 118.83(15) . . ?
C40 C34 H34 120.6 . . ?
C63 C34 H34 120.6 . . ?
C54 C35 C29 119.37(14) . . ?
C54 C35 C21 120.71(14) . . ?
C29 C35 C21 118.67(14) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C53 C37 C50 111.55(13) . . ?
C53 C37 C36 114.02(14) . . ?
C50 C37 C36 109.00(13) . . ?
C53 C37 H37 107.3 . . ?
C50 C37 H37 107.3 . . ?
C36 C37 H37 107.3 . . ?
C44 C38 C29 122.34(16) . . ?
C44 C38 H38 118.8 . . ?
C29 C38 H38 118.8 . . ?
C31 C39 C4 119.17(13) . . ?
C31 C39 C55 116.79(13) . . ?
C4 C39 C55 123.98(13) . . ?
C34 C40 C21 121.34(14) . . ?
C34 C40 H40 119.3 . . ?
C21 C40 H40 119.3 . . ?
C32 C41 C27 121.45(15) . . ?
C32 C41 H41 119.3 . . ?
C27 C41 H41 119.3 . . ?
C24 C42 H42A 109.5 . . ?
C24 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C24 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C43 B1 119.41(13) . . ?
C18 C43 H43 120.3 . . ?
B1 C43 H43 120.3 . . ?
C49 C44 C38 117.68(16) . . ?
C49 C44 C79 119.64(18) . . ?
C38 C44 C79 122.64(18) . . ?
C24 C45 B1 116.51(12) . . ?
C24 C45 H45A 108.2 . . ?
B1 C45 H45A 108.2 . . ?
C24 C45 H45B 108.2 . . ?
B1 C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
C78 C46 C56 119.33(16) . . ?
C78 C46 C52 118.36(15) . . ?
C56 C46 C52 122.30(14) . . ?
C101 O3 C100 112.4(3) . . ?
C61 C48 H48A 109.5 . . ?
C61 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C61 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 C54 122.40(17) . . ?
C44 C49 H49 118.8 . . ?
C54 C49 H49 118.8 . . ?
C37 C50 H50A 109.5 . . ?
C37 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C37 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C64 C51 C55 119.04(15) . . ?
C64 C51 C80 119.19(15) . . ?
C55 C51 C80 121.63(14) . . ?
C46 C52 C62 111.58(15) . . ?
C46 C52 C73 111.18(16) . . ?
C62 C52 C73 111.01(16) . . ?
C46 C52 H52 107.6 . . ?
C62 C52 H52 107.6 . . ?
C73 C52 H52 107.6 . . ?
C59 C53 C56 118.90(15) . . ?
C59 C53 C37 119.84(14) . . ?
C56 C53 C37 121.24(13) . . ?
C49 C54 C35 119.20(15) . . ?
C49 C54 C57 118.73(15) . . ?
C35 C54 C57 122.05(14) . . ?
C68 C55 C51 119.76(14) . . ?
C68 C55 C39 120.50(14) . . ?
C51 C55 C39 119.39(13) . . ?
C46 C56 C53 119.38(14) . . ?
C46 C56 C23 120.15(14) . . ?
C53 C56 C23 119.80(13) . . ?
C54 C57 C86 110.93(15) . . ?
C54 C57 C85 111.96(16) . . ?
C86 C57 C85 111.26(18) . . ?
C54 C57 H57 107.5 . . ?
C86 C57 H57 107.5 . . ?
C85 C57 H57 107.5 . . ?
C6 C58 C82 112.86(15) . . ?
C6 C58 C89 110.33(15) . . ?
C82 C58 C89 110.90(16) . . ?
C6 C58 H58 107.5 . . ?
C82 C58 H58 107.5 . . ?
C89 C58 H58 107.5 . . ?
C75 C59 C53 122.26(16) . . ?
C75 C59 H59 118.9 . . ?
C53 C59 H59 118.9 . . ?
C14 C60 H60A 109.5 . . ?
C14 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C14 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C29 C61 C48 113.01(17) . . ?
C29 C61 C88 111.00(15) . . ?
C48 C61 C88 108.79(16) . . ?
C29 C61 H61 108.0 . . ?
C48 C61 H61 108.0 . . ?
C88 C61 H61 108.0 . . ?
C52 C62 H62A 109.5 . . ?
C52 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C52 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C34 C63 C23 121.94(14) . . ?
C34 C63 H63 119.0 . . ?
C23 C63 H63 119.0 . . ?
C70 C64 C51 122.06(16) . . ?
C70 C64 H64 119.0 . . ?
C51 C64 H64 119.0 . . ?
C70 C65 C68 122.32(16) . . ?
C70 C65 H65 118.8 . . ?
C68 C65 H65 118.8 . . ?
C74 C66 C68 112.77(16) . . ?
C74 C66 C77 110.28(16) . . ?
C68 C66 C77 109.41(16) . . ?
C74 C66 H66 108.1 . . ?
C68 C66 H66 108.1 . . ?
C77 C66 H66 108.1 . . ?
C72 C67 C87 119.06(17) . . ?
C72 C67 H67 120.5 . . ?
C87 C67 H67 120.5 . . ?
C65 C68 C55 118.78(15) . . ?
C65 C68 C66 118.41(15) . . ?
C55 C68 C66 122.65(14) . . ?
C33 C69 C72 120.94(17) . . ?
C33 C69 H69 119.5 . . ?
C72 C69 H69 119.5 . . ?
C64 C70 C65 118.03(15) . . ?
C64 C70 C92 122.89(17) . . ?
C65 C70 C92 119.06(17) . . ?
C80 C71 H71A 109.5 . . ?
C80 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C80 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 C69 120.69(19) . . ?
C67 C72 H72 119.7 . . ?
C69 C72 H72 119.7 . . ?
C52 C73 H73A 109.5 . . ?
C52 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C52 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C74 H74A 109.5 . . ?
C66 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C66 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 C75 C59 117.77(16) . . ?
C78 C75 C93 118.80(19) . . ?
C59 C75 C93 123.42(19) . . ?
C30 C76 H76A 109.5 . . ?
C30 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C30 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C77 H77A 109.5 . . ?
C66 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C66 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 C46 122.35(17) . . ?
C75 C78 H78 118.8 . . ?
C46 C78 H78 118.8 . . ?
C91 C79 C90 110.35(19) . . ?
C91 C79 C44 113.63(19) . . ?
C90 C79 C44 110.59(18) . . ?
C91 C79 H79 107.3 . . ?
C90 C79 H79 107.3 . . ?
C44 C79 H79 107.3 . . ?
C51 C80 C71 109.74(16) . . ?
C51 C80 C83 113.42(17) . . ?
C71 C80 C83 109.52(16) . . ?
C51 C80 H80 108.0 . . ?
C71 C80 H80 108.0 . . ?
C83 C80 H80 108.0 . . ?
C30 C81 H81A 109.5 . . ?
C30 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C30 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C58 C82 H82A 109.5 . . ?
C58 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C58 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C87 C84 C33 121.12(18) . . ?
C87 C84 H84 119.4 . . ?
C33 C84 H84 119.4 . . ?
C57 C85 H85A 109.5 . . ?
C57 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C57 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C57 C86 H86A 109.5 . . ?
C57 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C57 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C67 C87 C84 120.60(18) . . ?
C67 C87 H87 119.7 . . ?
C84 C87 H87 119.7 . . ?
C61 C88 H88A 109.5 . . ?
C61 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C61 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C58 C89 H89A 109.5 . . ?
C58 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C58 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C79 C90 H90A 109.5 . . ?
C79 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C79 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C79 C91 H91A 109.5 . . ?
C79 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C79 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C700 C92 C94 110.0(2) . . ?
C700 C92 C70 111.4(2) . . ?
C94 C92 C70 114.6(2) . . ?
C700 C92 H92 106.8 . . ?
C94 C92 H92 106.8 . . ?
C70 C92 H92 106.8 . . ?
C600 C93 C97 112.0(2) . . ?
C600 C93 C75 114.9(2) . . ?
C97 C93 C75 110.3(2) . . ?
C600 C93 H93 106.4 . . ?
C97 C93 H93 106.4 . . ?
C75 C93 H93 106.4 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C43 B1 C45 125.55(13) . . ?
C43 B1 Ge1 110.58(10) . . ?
C45 B1 Ge1 112.92(10) . . ?
C43 B1 H300 101.4(8) . . ?
C45 B1 H300 102.4(8) . . ?
Ge1 B1 H300 99.1(8) . . ?
C93 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C93 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O3 C100 C99 109.4(3) . . ?
O3 C100 H10A 109.8 . . ?
C99 C100 H10A 109.8 . . ?
O3 C100 H10B 109.8 . . ?
C99 C100 H10B 109.8 . . ?
H10A C100 H10B 108.2 . . ?
O3 C101 C102 109.3(4) . . ?
O3 C101 H10C 109.8 . . ?
C102 C101 H10C 109.8 . . ?
O3 C101 H10D 109.8 . . ?
C102 C101 H10D 109.8 . . ?
H10C C101 H10D 108.3 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C1_1 O1_1 C3_1 111.9(8) . . ?
C2_1 C1_1 O1_1 106.3(8) . . ?
C2_1 C1_1 H1A_1 110.5 . . ?
O1_1 C1_1 H1A_1 110.5 . . ?
C2_1 C1_1 H1B_1 110.5 . . ?
O1_1 C1_1 H1B_1 110.5 . . ?
H1A_1 C1_1 H1B_1 108.7 . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C4_1 C3_1 O1_1 109.2(14) . . ?
C4_1 C3_1 H3A_1 109.8 . . ?
O1_1 C3_1 H3A_1 109.8 . . ?
C4_1 C3_1 H3B_1 109.8 . . ?
O1_1 C3_1 H3B_1 109.8 . . ?
H3A_1 C3_1 H3B_1 108.3 . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C3_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C3_2 O1_2 C1_2 134.4(8) . . ?
C2_2 C1_2 O1_2 134.7(9) . . ?
C2_2 C1_2 H1A_2 103.5 . . ?
O1_2 C1_2 H1A_2 103.5 . . ?
C2_2 C1_2 H1B_2 103.5 . . ?
O1_2 C1_2 H1B_2 103.5 . . ?
H1A_2 C1_2 H1B_2 105.3 . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C4_2 C3_2 O1_2 121.4(11) . . ?
C4_2 C3_2 H3A_2 107.0 . . ?
O1_2 C3_2 H3A_2 107.0 . . ?
C4_2 C3_2 H3B_2 107.0 . . ?
O1_2 C3_2 H3B_2 107.0 . . ?
H3A_2 C3_2 H3B_2 106.7 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C93 C600 H60D 109.5 . . ?
C93 C600 H60E 109.5 . . ?
H60D C600 H60E 109.5 . . ?
C93 C600 H60F 109.5 . . ?
H60D C600 H60F 109.5 . . ?
H60E C600 H60F 109.5 . . ?
C92 C700 H70A 109.5 . . ?
C92 C700 H70B 109.5 . . ?
H70A C700 H70B 109.5 . . ?
C92 C700 H70C 109.5 . . ?
H70A C700 H70C 109.5 . . ?
H70B C700 H70C 109.5 . . ?

_refine_diff_density_max         1.481
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_rk155_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2418125'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Universitaet Tuebingen, Anorganische Chemie
Germany
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99 H118 B Cl Ge2 O'
_chemical_formula_weight         1515.42

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.9892(3)
_cell_length_b                   19.2578(3)
_cell_length_c                   20.5718(4)
_cell_angle_alpha                102.6310(10)
_cell_angle_beta                 112.2980(10)
_cell_angle_gamma                106.5770(10)
_cell_volume                     5221.48(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9565
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.36

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7133
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            281112
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         30.434
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             31410
_reflns_number_gt                25498
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle,DSR
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+6.2475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31410
_refine_ls_number_parameters     984
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.047
_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
Ge1 Ge 0.58613(2) 0.51136(2) 0.27618(2) 0.01531(5) Uani 1 1 d . . . . .
Cl1 Cl 0.47516(4) 0.24161(3) 0.26086(2) 0.02236(9) Uani 1 1 d . . . . .
Ge2 Ge 0.38639(2) 0.24734(2) 0.15308(2) 0.01641(5) Uani 1 1 d . . . . .
O1 O 0.59212(10) 0.34971(7) 0.18562(7) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.73804(15) 0.59350(12) 0.51643(10) 0.0224(4) Uani 1 1 d . . . . .
H2 H 0.754920 0.568915 0.551845 0.027 Uiso 1 1 calc R U . . .
C3 C 0.55258(14) 0.28349(10) 0.12078(10) 0.0185(3) Uani 1 1 d . . . . .
C4 C 0.69590(14) 0.54998(11) 0.43918(10) 0.0180(3) Uani 1 1 d . . . . .
C5 C 0.75560(15) 0.67152(12) 0.54223(10) 0.0243(4) Uani 1 1 d . . . . .
H5 H 0.780902 0.699820 0.594431 0.029 Uiso 1 1 calc R U . . .
C6 C 0.66832(14) 0.58480(10) 0.38467(9) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.66103(13) 0.48874(10) 0.22411(9) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.65853(13) 0.41677(10) 0.18827(10) 0.0176(3) Uani 1 1 d . . . . .
C9 C 0.63307(15) 0.41249(11) 0.43722(10) 0.0217(3) Uani 1 1 d . . . . .
C10 C 0.73550(16) 0.70714(11) 0.49039(11) 0.0240(4) Uani 1 1 d . . . . .
H10 H 0.750939 0.761369 0.508019 0.029 Uiso 1 1 calc R U . . .
C11 C 0.46676(18) 0.15708(12) -0.01185(12) 0.0282(4) Uani 1 1 d . . . . .
H11 H 0.436217 0.114614 -0.058540 0.034 Uiso 1 1 calc R U . . .
C12 C 0.45640(14) 0.23035(11) 0.09504(10) 0.0195(3) Uani 1 1 d . . . . .
C13 C 0.69420(14) 0.46955(11) 0.42271(10) 0.0189(3) Uani 1 1 d . . . . .
C14 C 0.48147(14) 0.53807(11) 0.20849(10) 0.0189(3) Uani 1 1 d . . . . .
C15 C 0.72117(15) 0.55461(11) 0.21943(11) 0.0224(4) Uani 1 1 d . . . . .
H15 H 0.722973 0.604143 0.241559 0.027 Uiso 1 1 calc R U . . .
C16 C 0.44629(16) 0.52851(12) 0.09495(11) 0.0243(4) Uani 1 1 d . . . . .
C17 C 0.60938(15) 0.27297(11) 0.08485(11) 0.0213(3) Uani 1 1 d . . . . .
C18 C 0.68794(16) 0.72155(11) 0.37000(11) 0.0234(4) Uani 1 1 d . . . . .
C19 C 0.46910(14) 0.42459(10) 0.26425(10) 0.0182(3) Uani 1 1 d . . . . .
H19 H 0.486525 0.400037 0.302753 0.022 Uiso 1 1 calc R U . . .
C20 C 0.41237(15) 0.47365(11) 0.27515(10) 0.0215(3) Uani 1 1 d . . . . .
H20 H 0.374392 0.464272 0.300816 0.026 Uiso 1 1 calc R U . . .
C21 C 0.76724(15) 0.45604(12) 0.40577(10) 0.0226(4) Uani 1 1 d . . . . .
C22 C 0.50006(19) 0.67696(14) 0.09793(13) 0.0325(5) Uani 1 1 d . . . . .
H22 H 0.517725 0.728233 0.097406 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4580(2) 0.61405(14) 0.03000(13) 0.0342(5) Uani 1 1 d . . . . .
H23 H 0.448493 0.623854 -0.015018 0.041 Uiso 1 1 calc R U . . .
C24 C 0.51721(18) 0.66733(12) 0.16676(12) 0.0277(4) Uani 1 1 d . . . . .
H24 H 0.546396 0.710355 0.212819 0.033 Uiso 1 1 calc R U . . .
C25 C 0.64337(17) 0.34219(12) 0.43093(11) 0.0263(4) Uani 1 1 d . . . . .
H25 H 0.602677 0.304086 0.441064 0.032 Uiso 1 1 calc R U . . .
C26 C 0.71868(15) 0.41020(11) 0.15455(11) 0.0213(3) Uani 1 1 d . . . . .
C27 C 0.56403(17) 0.20908(11) 0.01747(12) 0.0252(4) Uani 1 1 d . . . . .
H27 H 0.600317 0.201065 -0.008721 0.030 Uiso 1 1 calc R U . . .
C28 C 0.69294(15) 0.66609(11) 0.41231(10) 0.0205(3) Uani 1 1 d . . . . .
C29 C 0.48903(16) 0.59149(12) 0.16336(11) 0.0227(4) Uani 1 1 d . . . . .
C30 C 0.43396(14) 0.47100(11) 0.13107(10) 0.0202(3) Uani 1 1 d . . . . .
C31 C 0.41387(16) 0.16711(12) 0.02714(11) 0.0255(4) Uani 1 1 d . . . . .
H31 H 0.347802 0.130441 0.007350 0.031 Uiso 1 1 calc R U . . .
C32 C 0.41787(15) 0.53051(12) 0.24727(11) 0.0230(4) Uani 1 1 d . . . . .
H32 H 0.384382 0.563457 0.251585 0.028 Uiso 1 1 calc R U . . .
C33 C 0.77788(15) 0.47734(12) 0.15213(11) 0.0251(4) Uani 1 1 d . . . . .
H33 H 0.818602 0.473975 0.128926 0.030 Uiso 1 1 calc R U . . .
C34 C 0.26041(14) 0.15220(12) 0.09510(11) 0.0241(4) Uani 1 1 d . . . . .
C35 C 0.5948(2) 0.43834(15) 0.54627(13) 0.0393(6) Uani 1 1 d . . . . .
H35A H 0.545931 0.446963 0.560907 0.059 Uiso 1 1 calc R U . . .
H35B H 0.658302 0.483820 0.576938 0.059 Uiso 1 1 calc R U . . .
H35C H 0.603236 0.392004 0.554503 0.059 Uiso 1 1 calc R U . . .
C36 C 0.84632(16) 0.52187(14) 0.40446(12) 0.0275(4) Uani 1 1 d . . . . .
H36 H 0.814330 0.554891 0.382867 0.033 Uiso 1 1 calc R U . . .
C37 C 0.77827(16) 0.54912(12) 0.18312(12) 0.0267(4) Uani 1 1 d . . . . .
H37 H 0.817249 0.594284 0.179608 0.032 Uiso 1 1 calc R U . . .
C38 C 0.39926(15) 0.39390(11) 0.11442(10) 0.0216(3) Uani 1 1 d . . . . .
H38 H 0.365774 0.358230 0.063605 0.026 Uiso 1 1 calc R U . . .
C39 C 0.42952(18) 0.53717(13) 0.02658(11) 0.0303(4) Uani 1 1 d . . . . .
H39 H 0.400758 0.493970 -0.019258 0.036 Uiso 1 1 calc R U . . .
C40 C 0.29775(18) 0.07899(12) 0.23364(14) 0.0317(5) Uani 1 1 d . . . . .
C41 C 0.53372(18) 0.72537(12) 0.38021(12) 0.0278(4) Uani 1 1 d . . . . .
H41 H 0.525238 0.672196 0.381266 0.033 Uiso 1 1 calc R U . . .
C42 C 0.55869(16) 0.42614(12) 0.46208(11) 0.0256(4) Uani 1 1 d . . . . .
H42 H 0.552474 0.474584 0.455227 0.031 Uiso 1 1 calc R U . . .
C43 C 0.21137(19) 0.09930(15) 0.23181(14) 0.0357(5) Uani 1 1 d . . . . .
H43 H 0.186997 0.115906 0.187909 0.043 Uiso 1 1 calc R U . . .
C44 C 0.85270(17) 0.72853(13) 0.37341(13) 0.0306(4) Uani 1 1 d . . . . .
H44 H 0.826566 0.672275 0.366731 0.037 Uiso 1 1 calc R U . . .
C45 C 0.71698(16) 0.32969(12) 0.12363(12) 0.0260(4) Uani 1 1 d . . . . .
C46 C 0.71076(18) 0.32591(13) 0.41047(12) 0.0291(4) Uani 1 1 d . . . . .
C47 C 0.89271(18) 0.49485(17) 0.35655(13) 0.0360(5) Uani 1 1 d . . . . .
H47A H 0.840210 0.458425 0.306008 0.054 Uiso 1 1 calc R U . . .
H47B H 0.932838 0.468764 0.380594 0.054 Uiso 1 1 calc R U . . .
H47C H 0.934788 0.540056 0.352367 0.054 Uiso 1 1 calc R U . . .
C48 C 0.5553(2) 0.77799(15) 0.45769(15) 0.0383(5) Uani 1 1 d . . . . .
H48A H 0.568345 0.831345 0.459066 0.057 Uiso 1 1 calc R U . . .
H48B H 0.613280 0.777633 0.497472 0.057 Uiso 1 1 calc R U . . .
H48C H 0.497874 0.758539 0.465925 0.057 Uiso 1 1 calc R U . . .
C49 C 0.35729(19) 0.06787(13) 0.29662(14) 0.0355(5) Uani 1 1 d . . . . .
H49 H 0.343999 0.074194 0.338303 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7729(2) 0.81690(13) 0.33173(13) 0.0344(5) Uani 1 1 d . . . . .
H50 H 0.824147 0.836799 0.319405 0.041 Uiso 1 1 calc R U . . .
C51 C 0.61877(18) 0.75526(11) 0.36303(11) 0.0267(4) Uani 1 1 d . . . . .
C52 C 0.45534(17) 0.35930(13) 0.41708(13) 0.0314(4) Uani 1 1 d . . . . .
H52A H 0.430232 0.350274 0.363144 0.047 Uiso 1 1 calc R U . . .
H52B H 0.410537 0.373048 0.433956 0.047 Uiso 1 1 calc R U . . .
H52C H 0.459151 0.311833 0.425370 0.047 Uiso 1 1 calc R U . . .
C53 C 0.77261(17) 0.38364(13) 0.39871(12) 0.0283(4) Uani 1 1 d . . . . .
H53 H 0.819958 0.373536 0.385469 0.034 Uiso 1 1 calc R U . . .
C54 C 0.31729(17) 0.06924(11) 0.17189(13) 0.0302(4) Uani 1 1 d . . . . .
C55 C 0.92812(19) 0.57325(16) 0.48526(15) 0.0412(5) Uani 1 1 d . . . . .
H55A H 0.978343 0.615607 0.484082 0.062 Uiso 1 1 calc R U . . .
H55B H 0.958809 0.541773 0.508797 0.062 Uiso 1 1 calc R U . . .
H55C H 0.899570 0.595254 0.514619 0.062 Uiso 1 1 calc R U . . .
C56 C 0.3938(2) 0.04535(12) 0.17360(15) 0.0351(5) Uani 1 1 d . . . . .
C57 C 0.5024(2) 0.03691(16) 0.36919(16) 0.0427(6) Uani 1 1 d . . . . .
H57 H 0.569162 0.051914 0.371819 0.051 Uiso 1 1 calc R U . . .
C58 C 0.6305(2) 0.82040(12) 0.34174(13) 0.0330(5) Uani 1 1 d . . . . .
H58 H 0.585109 0.844054 0.338384 0.040 Uiso 1 1 calc R U . . .
C59 C 0.25138(16) 0.07964(12) 0.10342(12) 0.0288(4) Uani 1 1 d . . . . .
C60 C 0.76740(18) 0.75356(12) 0.35572(12) 0.0277(4) Uani 1 1 d . . . . .
C61 C 0.77455(18) 0.30853(15) 0.18975(15) 0.0369(5) Uani 1 1 d . . . . .
H61A H 0.769212 0.255394 0.170182 0.055 Uiso 1 1 calc R U . . .
H61B H 0.746741 0.311661 0.224784 0.055 Uiso 1 1 calc R U . . .
H61C H 0.844362 0.345073 0.216368 0.055 Uiso 1 1 calc R U . . .
C62 C 0.18236(16) 0.15408(15) 0.03396(11) 0.0315(5) Uani 1 1 d . . . . .
C63 C 0.7630(2) 0.32650(15) 0.07023(16) 0.0400(6) Uani 1 1 d . . . . .
H63A H 0.759285 0.273845 0.050974 0.060 Uiso 1 1 calc R U . . .
H63B H 0.832478 0.363896 0.097852 0.060 Uiso 1 1 calc R U . . .
H63C H 0.726697 0.339728 0.027831 0.060 Uiso 1 1 calc R U . . .
C64 C 0.9005(2) 0.73719(14) 0.32164(15) 0.0373(5) Uani 1 1 d . . . . .
H64A H 0.848483 0.717395 0.269135 0.056 Uiso 1 1 calc R U . . .
H64B H 0.941475 0.707387 0.326093 0.056 Uiso 1 1 calc R U . . .
H64C H 0.941809 0.792322 0.336702 0.056 Uiso 1 1 calc R U . . .
C65 C 0.7149(2) 0.24632(15) 0.40237(16) 0.0400(5) Uani 1 1 d . . . . .
H65A H 0.661112 0.215312 0.411113 0.048 Uiso 0.505(6) 1 calc R U P A 1
H65B H 0.646082 0.205979 0.380394 0.048 Uiso 0.495(6) 1 calc R U P A 2
C66 C 0.4358(2) 0.04778(13) 0.30079(15) 0.0371(5) Uani 1 1 d . . . . .
C67 C 0.7069(2) 0.85137(13) 0.32536(14) 0.0374(6) Uani 1 1 d . . . . .
C68 C 0.10192(18) 0.08460(18) -0.02013(13) 0.0445(7) Uani 1 1 d . . . . .
H68 H 0.049736 0.086391 -0.061066 0.053 Uiso 1 1 calc R U . . .
B1 B 0.41552(15) 0.36526(12) 0.18029(11) 0.0177(3) Uani 1 1 d . . . . .
C70 C 0.09751(19) 0.01367(17) -0.01472(15) 0.0500(8) Uani 1 1 d . . . . .
H70 H 0.044677 -0.033273 -0.053299 0.060 Uiso 1 1 calc R U . . .
C71 C 0.4509(2) 0.03550(13) 0.23766(16) 0.0387(5) Uani 1 1 d . . . . .
H71 H 0.502489 0.019789 0.238752 0.046 Uiso 1 1 calc R U . . .
C72 C 0.4357(2) 0.71891(18) 0.31986(18) 0.0492(6) Uani 1 1 d . . . . .
H72A H 0.426688 0.693327 0.269486 0.074 Uiso 1 1 calc R U . . .
H72B H 0.437081 0.771161 0.325555 0.074 Uiso 1 1 calc R U . . .
H72C H 0.380703 0.688113 0.326019 0.074 Uiso 1 1 calc R U . . .
C73 C 0.4648(3) -0.04963(17) 0.36073(19) 0.0534(7) Uani 1 1 d . . . . .
H73A H 0.398468 -0.066665 0.356574 0.080 Uiso 1 1 calc R U . . .
H73B H 0.510018 -0.055549 0.405095 0.080 Uiso 1 1 calc R U . . .
H73C H 0.462127 -0.081511 0.315163 0.080 Uiso 1 1 calc R U . . .
C74 C 0.18176(19) 0.24724(19) -0.03606(13) 0.0455(7) Uani 1 1 d . . . . .
C75 C 0.17623(16) 0.22829(16) 0.02501(12) 0.0357(5) Uani 1 1 d . . . . .
C76 C 0.1263(2) 0.02667(18) 0.21877(17) 0.0501(7) Uani 1 1 d . . . . .
H76A H 0.069560 0.039142 0.214373 0.075 Uiso 1 1 calc R U . . .
H76B H 0.148001 0.009622 0.261491 0.075 Uiso 1 1 calc R U . . .
H76C H 0.106969 -0.015160 0.172113 0.075 Uiso 1 1 calc R U . . .
C77 C 0.9336(2) 0.77506(18) 0.45580(15) 0.0466(6) Uani 1 1 d . . . . .
H77A H 0.987509 0.757484 0.466124 0.070 Uiso 1 1 calc R U . . .
H77B H 0.905616 0.766724 0.489765 0.070 Uiso 1 1 calc R U . . .
H77C H 0.959442 0.830652 0.464069 0.070 Uiso 1 1 calc R U . . .
C78 C 0.7185(3) 0.92216(15) 0.30177(17) 0.0485(7) Uani 1 1 d . . . . .
H78 H 0.772222 0.930077 0.286858 0.058 Uiso 1 1 calc R U . . .
C79 C 0.1309(2) 0.2496(2) 0.13238(17) 0.0474(7) Uani 1 1 d . . . . .
H79 H 0.147937 0.203851 0.134982 0.057 Uiso 1 1 calc R U . . .
C80 C 0.1968(2) 0.1954(2) -0.09476(14) 0.0550(8) Uani 1 1 d . . . . .
H80 H 0.210876 0.153471 -0.077327 0.066 Uiso 1 1 calc R U . . .
C81 C 0.5158(3) 0.0875(2) 0.44363(18) 0.0569(8) Uani 1 1 d . . . . .
H81A H 0.538508 0.142177 0.448462 0.085 Uiso 1 1 calc R U . . .
H81B H 0.564987 0.081473 0.485712 0.085 Uiso 1 1 calc R U . . .
H81C H 0.452480 0.071276 0.444616 0.085 Uiso 1 1 calc R U . . .
C82 C 0.4140(2) 0.02957(15) 0.10628(19) 0.0456(7) Uani 1 1 d . . . . .
H82 H 0.375270 0.049513 0.069924 0.055 Uiso 1 1 calc R U . . .
C83 C 0.2842(3) 0.2415(2) -0.10406(16) 0.0589(9) Uani 1 1 d . . . . .
H83A H 0.291434 0.206600 -0.142083 0.088 Uiso 1 1 calc R U . . .
H83B H 0.344950 0.263981 -0.055658 0.088 Uiso 1 1 calc R U . . .
H83C H 0.272046 0.283408 -0.120394 0.088 Uiso 1 1 calc R U . . .
C84 C 0.1719(2) 0.3148(2) -0.04379(17) 0.0581(8) Uani 1 1 d . . . . .
H84 H 0.175068 0.327074 -0.085342 0.070 Uiso 1 1 calc R U . . .
C85 C 0.17051(19) 0.01120(14) 0.04727(15) 0.0423(6) Uani 1 1 d . . . . .
H85 H 0.165768 -0.037625 0.051868 0.051 Uiso 1 1 calc R U . . .
C86 C 0.15487(18) 0.27510(19) 0.07361(15) 0.0421(6) Uani 1 1 d . . . . .
C87 C 0.2406(2) 0.16571(18) 0.3028(2) 0.0572(9) Uani 1 1 d . . . . .
H87A H 0.294410 0.211870 0.310065 0.086 Uiso 1 1 calc R U . . .
H87B H 0.262790 0.150257 0.346532 0.086 Uiso 1 1 calc R U . . .
H87C H 0.183366 0.177840 0.297441 0.086 Uiso 1 1 calc R U . . .
C88 C 0.6247(3) 0.90966(19) 0.23377(19) 0.0598(9) Uani 1 1 d . . . . .
H88A H 0.636193 0.955470 0.219483 0.090 Uiso 1 1 calc R U . . .
H88B H 0.570620 0.901931 0.246785 0.090 Uiso 1 1 calc R U . . .
H88C H 0.606832 0.863539 0.191308 0.090 Uiso 1 1 calc R U . . .
C90 C 0.3761(4) -0.05917(18) 0.0656(2) 0.0737(13) Uani 1 1 d . . . . .
H90A H 0.305526 -0.084377 0.050365 0.110 Uiso 1 1 calc R U . . .
H90B H 0.413073 -0.080330 0.099939 0.110 Uiso 1 1 calc R U . . .
H90C H 0.385769 -0.069088 0.020729 0.110 Uiso 1 1 calc R U . . .
C91 C 0.0194(3) 0.2220(3) 0.1068(2) 0.0818(14) Uani 1 1 d . . . . .
H91A H -0.017960 0.184136 0.054712 0.123 Uiso 1 1 calc R U . . .
H91B H 0.001506 0.266761 0.109323 0.123 Uiso 1 1 calc R U . . .
H91C H 0.003507 0.197433 0.140046 0.123 Uiso 1 1 calc R U . . .
C92 C 0.7515(4) 0.99576(16) 0.3689(2) 0.0700(12) Uani 1 1 d . . . . .
H92A H 0.761690 1.040976 0.353664 0.105 Uiso 1 1 calc R U . . .
H92B H 0.813634 1.003670 0.410910 0.105 Uiso 1 1 calc R U . . .
H92C H 0.700384 0.989604 0.385016 0.105 Uiso 1 1 calc R U . . .
C93 C 0.1021(3) 0.1564(3) -0.17223(17) 0.0870(16) Uani 1 1 d . . . . .
H93A H 0.113544 0.124255 -0.209232 0.130 Uiso 1 1 calc R U . . .
H93B H 0.085585 0.196718 -0.189219 0.130 Uiso 1 1 calc R U . . .
H93C H 0.047163 0.123516 -0.167325 0.130 Uiso 1 1 calc R U . . .
C94 C 0.5230(3) 0.0711(2) 0.1280(2) 0.0624(10) Uani 1 1 d . . . . .
H94A H 0.530900 0.061933 0.082324 0.094 Uiso 1 1 calc R U . . .
H94B H 0.562492 0.050744 0.161750 0.094 Uiso 1 1 calc R U . . .
H94C H 0.545628 0.127154 0.153914 0.094 Uiso 1 1 calc R U . . .
C95 C 0.1476(2) 0.3435(2) 0.0641(2) 0.0563(8) Uani 1 1 d . . . . .
H95 H 0.135374 0.375983 0.098212 0.068 Uiso 1 1 calc R U . . .
C96 C 0.1577(2) 0.3654(2) 0.0065(2) 0.0628(9) Uani 1 1 d . . . . .
C97 C 0.1880(3) 0.3100(3) 0.20989(19) 0.0757(13) Uani 1 1 d . . . . .
H97A H 0.177073 0.357371 0.208699 0.114 Uiso 1 1 calc R U . . .
H97B H 0.258651 0.321909 0.228737 0.114 Uiso 1 1 calc R U . . .
H97C H 0.165898 0.290584 0.243356 0.114 Uiso 1 1 calc R U . . .
C200 C 0.6955(5) 0.2010(3) 0.3253(3) 0.0446(15) Uani 0.505(6) 1 d . U P A 1
H20A H 0.631810 0.195807 0.287396 0.067 Uiso 0.505(6) 1 calc R U P A 1
H20B H 0.693698 0.149154 0.322696 0.067 Uiso 0.505(6) 1 calc R U P A 1
H20C H 0.748393 0.228456 0.315290 0.067 Uiso 0.505(6) 1 calc R U P A 1
C201 C 0.8108(6) 0.2504(4) 0.4600(4) 0.0534(7) Uani 0.505(6) 1 d . U P A 1
H20D H 0.809401 0.197821 0.450952 0.080 Uiso 0.505(6) 1 calc R U P A 1
H20E H 0.819102 0.272411 0.510894 0.080 Uiso 0.505(6) 1 calc R U P A 1
H20F H 0.866179 0.283474 0.455750 0.080 Uiso 0.505(6) 1 calc R U P A 1
C202 C 0.7588(5) 0.2242(4) 0.3524(3) 0.0412(5) Uani 0.495(6) 1 d . U P A 2
H20G H 0.722480 0.226932 0.303192 0.062 Uiso 0.495(6) 1 calc R U P A 2
H20H H 0.754002 0.170945 0.345485 0.062 Uiso 0.495(6) 1 calc R U P A 2
H20I H 0.828488 0.260232 0.376011 0.062 Uiso 0.495(6) 1 calc R U P A 2
C203 C 0.7768(4) 0.2487(3) 0.4824(3) 0.0381(13) Uani 0.495(6) 1 d . U P A 2
H20J H 0.781951 0.198659 0.478571 0.057 Uiso 0.495(6) 1 calc R U P A 2
H20K H 0.744461 0.258623 0.513252 0.057 Uiso 0.495(6) 1 calc R U P A 2
H20L H 0.843204 0.290476 0.505898 0.057 Uiso 0.495(6) 1 calc R U P A 2
C1_1 C 0.1978(3) 0.5116(3) 0.0668(3) 0.0612(12) Uani 0.760(5) 1 d D U P B 1
H1A_1 H 0.194876 0.557053 0.053682 0.092 Uiso 0.760(5) 1 calc R U P B 1
H1B_1 H 0.267068 0.521396 0.097940 0.092 Uiso 0.760(5) 1 calc R U P B 1
H1C_1 H 0.161284 0.501987 0.095187 0.092 Uiso 0.760(5) 1 calc R U P B 1
C2_1 C 0.1541(5) 0.4442(4) -0.0013(4) 0.081(2) Uani 0.760(5) 1 d D U P B 1
H2_1 H 0.200011 0.458815 -0.022992 0.097 Uiso 0.760(5) 1 calc R U P B 1
C3_1 C 0.0564(3) 0.4262(3) -0.0649(3) 0.0492(6) Uani 0.760(5) 1 d D U P B 1
H3A_1 H 0.059734 0.470986 -0.080579 0.074 Uiso 0.760(5) 1 calc R U P B 1
H3B_1 H 0.005665 0.414956 -0.048464 0.074 Uiso 0.760(5) 1 calc R U P B 1
H3C_1 H 0.039516 0.380627 -0.107580 0.074 Uiso 0.760(5) 1 calc R U P B 1
C1_2 C 0.1093(9) 0.4628(6) 0.0477(6) 0.0383(5) Uani 0.240(5) 1 d D U P B 2
H1A_2 H 0.059249 0.481957 0.024627 0.057 Uiso 0.240(5) 1 calc R U P B 2
H1B_2 H 0.171195 0.506959 0.086199 0.057 Uiso 0.240(5) 1 calc R U P B 2
H1C_2 H 0.085931 0.427949 0.071213 0.057 Uiso 0.240(5) 1 calc R U P B 2
C2_2 C 0.1272(16) 0.4189(13) -0.0122(8) 0.076(7) Uani 0.240(5) 1 d D U P B 2
H2G_2 H 0.186272 0.458374 -0.009272 0.091 Uiso 0.240(5) 1 calc R U P B 2
C3_2 C 0.0458(8) 0.3950(7) -0.0919(6) 0.0373(5) Uani 0.240(5) 1 d D U P B 2
H3A_2 H 0.047531 0.351758 -0.126112 0.056 Uiso 0.240(5) 1 calc R U P B 2
H3B_2 H 0.056048 0.439381 -0.108421 0.056 Uiso 0.240(5) 1 calc R U P B 2
H3C_2 H -0.018599 0.378513 -0.092759 0.056 Uiso 0.240(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C7 1.9593(17) . ?
Ge1 C14 2.0099(18) . ?
Ge1 C6 2.0104(17) . ?
Ge1 C19 2.0105(19) . ?
Cl1 Ge2 2.1798(5) . ?
Ge2 C12 1.9593(18) . ?
Ge2 C34 1.9880(19) . ?
Ge2 B1 2.081(2) . ?
O1 C8 1.393(2) . ?
O1 C3 1.401(2) . ?
C2 C5 1.384(3) . ?
C2 C4 1.402(2) . ?
C2 H2 0.9500 . ?
C3 C12 1.393(3) . ?
C3 C17 1.400(2) . ?
C4 C6 1.423(2) . ?
C4 C13 1.501(2) . ?
C5 C10 1.377(3) . ?
C5 H5 0.9500 . ?
C6 C28 1.421(2) . ?
C7 C8 1.402(2) . ?
C7 C15 1.404(3) . ?
C8 C26 1.400(2) . ?
C9 C25 1.394(3) . ?
C9 C13 1.416(3) . ?
C9 C42 1.525(3) . ?
C10 C28 1.406(3) . ?
C10 H10 0.9500 . ?
C11 C27 1.386(3) . ?
C11 C31 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C31 1.400(3) . ?
C13 C21 1.413(3) . ?
C14 C32 1.508(3) . ?
C14 C29 1.539(3) . ?
C14 C30 1.551(2) . ?
C15 C37 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C39 1.386(3) . ?
C16 C29 1.403(3) . ?
C16 C30 1.471(3) . ?
C17 C27 1.394(3) . ?
C17 C45 1.515(3) . ?
C18 C51 1.412(3) . ?
C18 C60 1.413(3) . ?
C18 C28 1.519(3) . ?
C19 C20 1.522(2) . ?
C19 B1 1.574(3) . ?
C19 H19 1.0000 . ?
C20 C32 1.339(3) . ?
C20 H20 0.9500 . ?
C21 C53 1.400(3) . ?
C21 C36 1.527(3) . ?
C22 C23 1.398(3) . ?
C22 C24 1.402(3) . ?
C22 H22 0.9500 . ?
C23 C39 1.396(3) . ?
C23 H23 0.9500 . ?
C24 C29 1.377(3) . ?
C24 H24 0.9500 . ?
C25 C46 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C33 1.391(3) . ?
C26 C45 1.530(3) . ?
C27 H27 0.9500 . ?
C30 C38 1.339(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C37 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C62 1.413(3) . ?
C34 C59 1.418(3) . ?
C35 C42 1.541(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C47 1.531(3) . ?
C36 C55 1.531(3) . ?
C36 H36 1.0000 . ?
C37 H37 0.9500 . ?
C38 B1 1.533(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C49 1.390(4) . ?
C40 C54 1.406(3) . ?
C40 C43 1.529(3) . ?
C41 C51 1.521(3) . ?
C41 C72 1.536(4) . ?
C41 C48 1.538(3) . ?
C41 H41 1.0000 . ?
C42 C52 1.533(3) . ?
C42 H42 1.0000 . ?
C43 C87 1.520(4) . ?
C43 C76 1.534(4) . ?
C43 H43 1.0000 . ?
C44 C60 1.517(3) . ?
C44 C77 1.536(3) . ?
C44 C64 1.539(3) . ?
C44 H44 1.0000 . ?
C45 C63 1.537(3) . ?
C45 C61 1.539(3) . ?
C46 C53 1.394(3) . ?
C46 C65 1.528(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C66 1.393(4) . ?
C49 H49 0.9500 . ?
C50 C67 1.381(4) . ?
C50 C60 1.405(3) . ?
C50 H50 0.9500 . ?
C51 C58 1.403(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C54 C56 1.415(3) . ?
C54 C59 1.501(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C71 1.379(4) . ?
C56 C82 1.525(3) . ?
C57 C66 1.509(4) . ?
C57 C81 1.523(4) . ?
C57 C73 1.546(4) . ?
C57 H57 1.0000 . ?
C58 C67 1.395(4) . ?
C58 H58 0.9500 . ?
C59 C85 1.404(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C68 1.401(3) . ?
C62 C75 1.506(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C200 1.497(6) . ?
C65 C202 1.502(6) . ?
C65 C201 1.508(8) . ?
C65 C203 1.547(6) . ?
C65 H65A 1.0000 . ?
C65 H65B 1.0000 . ?
C66 C71 1.392(4) . ?
C67 C78 1.530(3) . ?
C68 C70 1.379(5) . ?
C68 H68 0.9500 . ?
C70 C85 1.386(5) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C84 1.391(5) . ?
C74 C75 1.409(3) . ?
C74 C80 1.531(4) . ?
C75 C86 1.403(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C88 1.523(5) . ?
C78 C92 1.536(4) . ?
C78 H78 1.0000 . ?
C79 C97 1.486(5) . ?
C79 C86 1.534(4) . ?
C79 C91 1.537(5) . ?
C79 H79 1.0000 . ?
C80 C83 1.532(4) . ?
C80 C93 1.547(4) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C94 1.528(5) . ?
C82 C90 1.545(4) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C96 1.390(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C95 1.404(4) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.391(5) . ?
C95 H95 0.9500 . ?
C96 C2_2 1.33(2) . ?
C96 C2_1 1.577(7) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 H20G 0.9800 . ?
C202 H20H 0.9800 . ?
C202 H20I 0.9800 . ?
C203 H20J 0.9800 . ?
C203 H20K 0.9800 . ?
C203 H20L 0.9800 . ?
C1_1 C2_1 1.442(8) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.487(6) . ?
C2_1 H2_1 1.0000 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C1_2 C2_2 1.504(13) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.518(14) . ?
C2_2 H2G_2 1.0000 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 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
C7 Ge1 C14 107.43(7) . . ?
C7 Ge1 C6 115.39(7) . . ?
C14 Ge1 C6 116.55(7) . . ?
C7 Ge1 C19 120.10(7) . . ?
C14 Ge1 C19 83.40(8) . . ?
C6 Ge1 C19 110.12(7) . . ?
C12 Ge2 C34 101.91(8) . . ?
C12 Ge2 B1 103.70(8) . . ?
C34 Ge2 B1 131.91(8) . . ?
C12 Ge2 Cl1 103.87(6) . . ?
C34 Ge2 Cl1 109.22(6) . . ?
B1 Ge2 Cl1 103.18(6) . . ?
C8 O1 C3 115.15(13) . . ?
C5 C2 C4 121.43(17) . . ?
C5 C2 H2 119.3 . . ?
C4 C2 H2 119.3 . . ?
C12 C3 C17 122.90(17) . . ?
C12 C3 O1 117.08(15) . . ?
C17 C3 O1 120.02(17) . . ?
C2 C4 C6 120.61(17) . . ?
C2 C4 C13 113.75(15) . . ?
C6 C4 C13 125.32(15) . . ?
C10 C5 C2 118.39(17) . . ?
C10 C5 H5 120.8 . . ?
C2 C5 H5 120.8 . . ?
C28 C6 C4 117.19(16) . . ?
C28 C6 Ge1 126.47(13) . . ?
C4 C6 Ge1 116.04(13) . . ?
C8 C7 C15 116.82(16) . . ?
C8 C7 Ge1 129.26(13) . . ?
C15 C7 Ge1 113.82(13) . . ?
O1 C8 C26 119.53(16) . . ?
O1 C8 C7 117.94(15) . . ?
C26 C8 C7 122.52(17) . . ?
C25 C9 C13 118.87(18) . . ?
C25 C9 C42 118.69(18) . . ?
C13 C9 C42 122.41(17) . . ?
C5 C10 C28 122.33(18) . . ?
C5 C10 H10 118.8 . . ?
C28 C10 H10 118.8 . . ?
C27 C11 C31 119.97(18) . . ?
C27 C11 H11 120.0 . . ?
C31 C11 H11 120.0 . . ?
C3 C12 C31 117.28(17) . . ?
C3 C12 Ge2 119.61(13) . . ?
C31 C12 Ge2 123.10(15) . . ?
C21 C13 C9 119.82(17) . . ?
C21 C13 C4 118.52(17) . . ?
C9 C13 C4 120.66(16) . . ?
C32 C14 C29 124.49(15) . . ?
C32 C14 C30 113.34(16) . . ?
C29 C14 C30 84.54(13) . . ?
C32 C14 Ge1 98.17(11) . . ?
C29 C14 Ge1 129.94(14) . . ?
C30 C14 Ge1 102.85(11) . . ?
C37 C15 C7 121.62(18) . . ?
C37 C15 H15 119.2 . . ?
C7 C15 H15 119.2 . . ?
C39 C16 C29 123.40(19) . . ?
C39 C16 C30 144.03(19) . . ?
C29 C16 C30 92.55(15) . . ?
C27 C17 C3 117.65(18) . . ?
C27 C17 C45 124.55(17) . . ?
C3 C17 C45 117.74(17) . . ?
C51 C18 C60 119.97(18) . . ?
C51 C18 C28 119.17(17) . . ?
C60 C18 C28 118.87(19) . . ?
C20 C19 B1 111.11(15) . . ?
C20 C19 Ge1 96.43(12) . . ?
B1 C19 Ge1 106.88(12) . . ?
C20 C19 H19 113.7 . . ?
B1 C19 H19 113.7 . . ?
Ge1 C19 H19 113.7 . . ?
C32 C20 C19 117.64(17) . . ?
C32 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C53 C21 C13 118.56(19) . . ?
C53 C21 C36 120.34(18) . . ?
C13 C21 C36 120.71(17) . . ?
C23 C22 C24 122.5(2) . . ?
C23 C22 H22 118.7 . . ?
C24 C22 H22 118.7 . . ?
C39 C23 C22 121.72(19) . . ?
C39 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C29 C24 C22 115.71(19) . . ?
C29 C24 H24 122.1 . . ?
C22 C24 H24 122.1 . . ?
C46 C25 C9 122.4(2) . . ?
C46 C25 H25 118.8 . . ?
C9 C25 H25 118.8 . . ?
C33 C26 C8 118.29(17) . . ?
C33 C26 C45 123.64(17) . . ?
C8 C26 C45 118.06(17) . . ?
C11 C27 C17 120.93(18) . . ?
C11 C27 H27 119.5 . . ?
C17 C27 H27 119.5 . . ?
C10 C28 C6 119.75(17) . . ?
C10 C28 C18 110.52(16) . . ?
C6 C28 C18 129.55(16) . . ?
C24 C29 C16 121.52(17) . . ?
C24 C29 C14 145.48(18) . . ?
C16 C29 C14 92.99(15) . . ?
C38 C30 C16 140.94(17) . . ?
C38 C30 C14 129.14(16) . . ?
C16 C30 C14 89.92(14) . . ?
C11 C31 C12 121.08(19) . . ?
C11 C31 H31 119.5 . . ?
C12 C31 H31 119.5 . . ?
C20 C32 C14 114.65(16) . . ?
C20 C32 H32 122.7 . . ?
C14 C32 H32 122.7 . . ?
C37 C33 C26 120.92(18) . . ?
C37 C33 H33 119.5 . . ?
C26 C33 H33 119.5 . . ?
C62 C34 C59 118.48(19) . . ?
C62 C34 Ge2 117.48(16) . . ?
C59 C34 Ge2 123.06(16) . . ?
C42 C35 H35A 109.5 . . ?
C42 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C42 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C36 C47 114.64(19) . . ?
C21 C36 C55 109.85(18) . . ?
C47 C36 C55 109.29(18) . . ?
C21 C36 H36 107.6 . . ?
C47 C36 H36 107.6 . . ?
C55 C36 H36 107.6 . . ?
C33 C37 C15 119.62(18) . . ?
C33 C37 H37 120.2 . . ?
C15 C37 H37 120.2 . . ?
C30 C38 B1 117.60(16) . . ?
C30 C38 H38 121.2 . . ?
B1 C38 H38 121.2 . . ?
C16 C39 C23 115.09(19) . . ?
C16 C39 H39 122.5 . . ?
C23 C39 H39 122.5 . . ?
C49 C40 C54 118.7(2) . . ?
C49 C40 C43 119.9(2) . . ?
C54 C40 C43 121.4(2) . . ?
C51 C41 C72 112.2(2) . . ?
C51 C41 C48 111.58(19) . . ?
C72 C41 C48 108.5(2) . . ?
C51 C41 H41 108.1 . . ?
C72 C41 H41 108.1 . . ?
C48 C41 H41 108.1 . . ?
C9 C42 C52 113.73(17) . . ?
C9 C42 C35 110.96(19) . . ?
C52 C42 C35 107.60(18) . . ?
C9 C42 H42 108.1 . . ?
C52 C42 H42 108.1 . . ?
C35 C42 H42 108.1 . . ?
C87 C43 C40 113.0(2) . . ?
C87 C43 C76 110.3(2) . . ?
C40 C43 C76 109.8(2) . . ?
C87 C43 H43 107.8 . . ?
C40 C43 H43 107.8 . . ?
C76 C43 H43 107.8 . . ?
C60 C44 C77 110.9(2) . . ?
C60 C44 C64 113.6(2) . . ?
C77 C44 C64 108.4(2) . . ?
C60 C44 H44 107.9 . . ?
C77 C44 H44 107.9 . . ?
C64 C44 H44 107.9 . . ?
C17 C45 C26 105.84(15) . . ?
C17 C45 C63 112.50(18) . . ?
C26 C45 C63 112.09(18) . . ?
C17 C45 C61 107.91(18) . . ?
C26 C45 C61 109.51(18) . . ?
C63 C45 C61 108.87(19) . . ?
C25 C46 C53 118.07(19) . . ?
C25 C46 C65 119.0(2) . . ?
C53 C46 C65 122.9(2) . . ?
C36 C47 H47A 109.5 . . ?
C36 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C36 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C49 C66 122.3(2) . . ?
C40 C49 H49 118.8 . . ?
C66 C49 H49 118.8 . . ?
C67 C50 C60 122.6(2) . . ?
C67 C50 H50 118.7 . . ?
C60 C50 H50 118.7 . . ?
C58 C51 C18 118.9(2) . . ?
C58 C51 C41 118.46(19) . . ?
C18 C51 C41 122.56(17) . . ?
C42 C52 H52A 109.5 . . ?
C42 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C42 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 C21 122.17(19) . . ?
C46 C53 H53 118.9 . . ?
C21 C53 H53 118.9 . . ?
C40 C54 C56 119.8(2) . . ?
C40 C54 C59 118.4(2) . . ?
C56 C54 C59 121.6(2) . . ?
C36 C55 H55A 109.5 . . ?
C36 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C36 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C71 C56 C54 119.1(2) . . ?
C71 C56 C82 119.2(2) . . ?
C54 C56 C82 121.8(2) . . ?
C66 C57 C81 114.0(2) . . ?
C66 C57 C73 110.8(2) . . ?
C81 C57 C73 109.6(3) . . ?
C66 C57 H57 107.4 . . ?
C81 C57 H57 107.4 . . ?
C73 C57 H57 107.4 . . ?
C67 C58 C51 121.8(2) . . ?
C67 C58 H58 119.1 . . ?
C51 C58 H58 119.1 . . ?
C85 C59 C34 119.4(2) . . ?
C85 C59 C54 115.1(2) . . ?
C34 C59 C54 125.22(18) . . ?
C50 C60 C18 118.4(2) . . ?
C50 C60 C44 118.5(2) . . ?
C18 C60 C44 122.78(18) . . ?
C45 C61 H61A 109.5 . . ?
C45 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C45 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C68 C62 C34 120.1(3) . . ?
C68 C62 C75 116.2(2) . . ?
C34 C62 C75 123.57(19) . . ?
C45 C63 H63A 109.5 . . ?
C45 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C45 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C44 C64 H64A 109.5 . . ?
C44 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C44 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C200 C65 C201 108.6(4) . . ?
C200 C65 C46 113.7(3) . . ?
C202 C65 C46 113.0(3) . . ?
C201 C65 C46 113.6(3) . . ?
C202 C65 C203 110.0(4) . . ?
C46 C65 C203 107.9(3) . . ?
C200 C65 H65A 106.8 . . ?
C201 C65 H65A 106.8 . . ?
C46 C65 H65A 106.8 . . ?
C202 C65 H65B 108.6 . . ?
C46 C65 H65B 108.6 . . ?
C203 C65 H65B 108.6 . . ?
C71 C66 C49 117.7(3) . . ?
C71 C66 C57 119.2(2) . . ?
C49 C66 C57 123.1(2) . . ?
C50 C67 C58 118.2(2) . . ?
C50 C67 C78 120.5(2) . . ?
C58 C67 C78 121.3(2) . . ?
C70 C68 C62 120.9(3) . . ?
C70 C68 H68 119.6 . . ?
C62 C68 H68 119.6 . . ?
C38 B1 C19 120.98(16) . . ?
C38 B1 Ge2 115.40(13) . . ?
C19 B1 Ge2 122.68(13) . . ?
C68 C70 C85 119.7(2) . . ?
C68 C70 H70 120.2 . . ?
C85 C70 H70 120.2 . . ?
C56 C71 C66 122.3(2) . . ?
C56 C71 H71 118.8 . . ?
C66 C71 H71 118.8 . . ?
C41 C72 H72A 109.5 . . ?
C41 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C41 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C57 C73 H73A 109.5 . . ?
C57 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C57 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C84 C74 C75 118.8(3) . . ?
C84 C74 C80 118.9(3) . . ?
C75 C74 C80 122.3(3) . . ?
C86 C75 C74 119.5(3) . . ?
C86 C75 C62 119.5(2) . . ?
C74 C75 C62 120.7(2) . . ?
C43 C76 H76A 109.5 . . ?
C43 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C43 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C44 C77 H77A 109.5 . . ?
C44 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C44 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C88 C78 C67 112.2(3) . . ?
C88 C78 C92 111.3(3) . . ?
C67 C78 C92 110.4(2) . . ?
C88 C78 H78 107.6 . . ?
C67 C78 H78 107.6 . . ?
C92 C78 H78 107.6 . . ?
C97 C79 C86 114.3(3) . . ?
C97 C79 C91 109.8(3) . . ?
C86 C79 C91 110.5(3) . . ?
C97 C79 H79 107.3 . . ?
C86 C79 H79 107.3 . . ?
C91 C79 H79 107.3 . . ?
C74 C80 C83 111.7(3) . . ?
C74 C80 C93 110.7(3) . . ?
C83 C80 C93 109.3(2) . . ?
C74 C80 H80 108.4 . . ?
C83 C80 H80 108.4 . . ?
C93 C80 H80 108.4 . . ?
C57 C81 H81A 109.5 . . ?
C57 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C57 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C56 C82 C94 113.0(3) . . ?
C56 C82 C90 109.8(2) . . ?
C94 C82 C90 110.8(3) . . ?
C56 C82 H82 107.7 . . ?
C94 C82 H82 107.7 . . ?
C90 C82 H82 107.7 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C96 C84 C74 123.0(3) . . ?
C96 C84 H84 118.5 . . ?
C74 C84 H84 118.5 . . ?
C70 C85 C59 121.1(3) . . ?
C70 C85 H85 119.4 . . ?
C59 C85 H85 119.4 . . ?
C75 C86 C95 119.2(3) . . ?
C75 C86 C79 121.3(3) . . ?
C95 C86 C79 119.3(3) . . ?
C43 C87 H87A 109.5 . . ?
C43 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C43 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C78 C88 H88A 109.5 . . ?
C78 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C78 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C82 C90 H90A 109.5 . . ?
C82 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C82 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C79 C91 H91A 109.5 . . ?
C79 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C79 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C78 C92 H92A 109.5 . . ?
C78 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C78 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C80 C93 H93A 109.5 . . ?
C80 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C80 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C82 C94 H94A 109.5 . . ?
C82 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C82 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C86 122.2(3) . . ?
C96 C95 H95 118.9 . . ?
C86 C95 H95 118.9 . . ?
C2_2 C96 C84 120.1(7) . . ?
C2_2 C96 C95 120.1(9) . . ?
C84 C96 C95 117.1(3) . . ?
C84 C96 C2_1 121.3(4) . . ?
C95 C96 C2_1 121.6(5) . . ?
C79 C97 H97A 109.5 . . ?
C79 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C79 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C65 C200 H20A 109.5 . . ?
C65 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
C65 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C65 C201 H20D 109.5 . . ?
C65 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C65 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C65 C202 H20G 109.5 . . ?
C65 C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?
C65 C202 H20I 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 109.5 . . ?
C65 C203 H20J 109.5 . . ?
C65 C203 H20K 109.5 . . ?
H20J C203 H20K 109.5 . . ?
C65 C203 H20L 109.5 . . ?
H20J C203 H20L 109.5 . . ?
H20K C203 H20L 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C1_1 C2_1 C3_1 120.0(6) . . ?
C1_1 C2_1 C96 118.2(5) . . ?
C3_1 C2_1 C96 108.4(4) . . ?
C1_1 C2_1 H2_1 102.3 . . ?
C3_1 C2_1 H2_1 102.3 . . ?
C96 C2_1 H2_1 102.3 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C96 C2_2 C1_2 111.1(14) . . ?
C96 C2_2 C3_2 118.0(13) . . ?
C1_2 C2_2 C3_2 113.3(13) . . ?
C96 C2_2 H2G_2 104.3 . . ?
C1_2 C2_2 H2G_2 104.3 . . ?
C3_2 C2_2 H2G_2 104.3 . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?

_refine_diff_density_max         1.660
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.080



