# Supplementary Information (SI) for ChemComm.
# 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_RK310_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2420519'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2025-01-30 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;


_vrf_PLAT910_RK310_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            'C47.50 H61 B0.50 Cl0.50 Ge O S0.50'
_chemical_formula_weight         759.71

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'
S S 0.1246 0.1234 '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                   14.7736(3)
_cell_length_b                   15.1370(3)
_cell_length_c                   20.2706(3)
_cell_angle_alpha                99.6780(10)
_cell_angle_beta                 103.1800(10)
_cell_angle_gamma                100.5880(10)
_cell_volume                     4232.78(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.43

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.813
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_T_max  0.7456
_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            72401
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.946
_diffrn_reflns_theta_max         27.729
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             19557
_reflns_number_gt                14535
_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)+(0.0429P)²+2.4023P] 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         19557
_refine_ls_number_parameters     966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0907
_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
Ge1 Ge 0.65452(2) 0.86664(2) 0.24169(2) 0.01229(6) Uani 1 1 d . . . . .
Ge2 Ge 0.77908(2) 0.65000(2) 0.33007(2) 0.01319(6) Uani 1 1 d . . . . .
Cl1 Cl 0.53336(4) 0.79808(4) 0.27408(3) 0.01910(12) Uani 1 1 d . . . . .
S1 S 0.85777(4) 0.78930(4) 0.25647(3) 0.01772(12) Uani 1 1 d . . . . .
O1 O 0.74708(11) 0.85347(9) 0.38558(7) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.82534(15) 0.73843(14) 0.41998(11) 0.0129(4) Uani 1 1 d . . . . .
C3 C 0.81220(15) 0.82815(14) 0.43561(11) 0.0122(4) Uani 1 1 d . . . . .
C4 C 0.72646(15) 0.96705(14) 0.32042(11) 0.0147(4) Uani 1 1 d . . . . .
C5 C 0.79826(17) 1.12772(15) 0.37432(12) 0.0189(5) Uani 1 1 d . . . . .
H5 H 0.813227 1.190116 0.370506 0.023 Uiso 1 1 calc R U . . .
C6 C 0.86028(15) 0.89027(14) 0.49856(11) 0.0134(4) Uani 1 1 d . . . . .
C7 C 0.74577(16) 1.05976(14) 0.31628(12) 0.0166(5) Uani 1 1 d . . . . .
H7 H 0.722763 1.076275 0.273422 0.020 Uiso 1 1 calc R U . . .
C8 C 0.86659(16) 0.67159(14) 0.26761(11) 0.0147(4) Uani 1 1 d . . . . .
H8 H 0.932797 0.663302 0.285086 0.018 Uiso 1 1 calc R U . . .
C9 C 0.54901(16) 0.67539(15) 0.45693(12) 0.0184(5) Uani 1 1 d . . . . .
H9 H 0.553504 0.714620 0.499953 0.022 Uiso 1 1 calc R U . . .
C10 C 0.76298(15) 0.94659(14) 0.38416(11) 0.0137(4) Uani 1 1 d . . . . .
C11 C 0.83418(16) 0.98348(14) 0.51292(11) 0.0150(4) Uani 1 1 d . . . . .
C12 C 0.91311(17) 1.05532(15) 0.56867(12) 0.0198(5) Uani 1 1 d . . . . .
H12A H 0.970921 1.066777 0.552455 0.030 Uiso 1 1 calc R U . . .
H12B H 0.926989 1.032426 0.611456 0.030 Uiso 1 1 calc R U . . .
H12C H 0.891981 1.112785 0.577824 0.030 Uiso 1 1 calc R U . . .
C13 C 0.60411(15) 0.92901(14) 0.16820(11) 0.0132(4) Uani 1 1 d . . . . .
C14 C 0.72409(18) 0.71172(16) 0.57155(12) 0.0230(5) Uani 1 1 d . . . . .
H14A H 0.745531 0.757421 0.546052 0.034 Uiso 1 1 calc R U . . .
H14B H 0.778213 0.708513 0.608687 0.034 Uiso 1 1 calc R U . . .
H14C H 0.674163 0.729695 0.591783 0.034 Uiso 1 1 calc R U . . .
C15 C 0.93874(16) 0.77284(15) 0.53402(12) 0.0176(5) Uani 1 1 d . . . . .
H15 H 0.982183 0.753528 0.567823 0.021 Uiso 1 1 calc R U . . .
C16 C 0.88838(16) 0.71218(15) 0.47167(11) 0.0166(5) Uani 1 1 d . . . . .
H16 H 0.896983 0.650982 0.463858 0.020 Uiso 1 1 calc R U . . .
C17 C 0.75417(16) 0.52583(14) 0.35169(11) 0.0149(4) Uani 1 1 d . . . . .
C18 C 0.66049(16) 0.94775(14) 0.12229(11) 0.0151(4) Uani 1 1 d . . . . .
C19 C 0.74179(17) 0.96859(16) 0.53728(12) 0.0210(5) Uani 1 1 d . . . . .
H19A H 0.721090 1.026591 0.544092 0.031 Uiso 1 1 calc R U . . .
H19B H 0.754170 0.948107 0.581167 0.031 Uiso 1 1 calc R U . . .
H19C H 0.691522 0.921645 0.502029 0.031 Uiso 1 1 calc R U . . .
C20 C 0.47846(16) 0.67593(15) 0.39886(12) 0.0187(5) Uani 1 1 d . . . . .
C21 C 0.64089(17) 1.00991(15) 0.08020(12) 0.0199(5) Uani 1 1 d . . . . .
H21 H 0.679281 1.022574 0.049634 0.024 Uiso 1 1 calc R U . . .
C22 C 0.56660(18) 1.05330(15) 0.08223(12) 0.0210(5) Uani 1 1 d . . . . .
H22 H 0.556262 1.098070 0.055399 0.025 Uiso 1 1 calc R U . . .
C23 C 0.92536(16) 0.86189(15) 0.54681(11) 0.0168(5) Uani 1 1 d . . . . .
H23 H 0.961101 0.903882 0.589010 0.020 Uiso 1 1 calc R U . . .
C24 C 0.67973(16) 0.50357(14) 0.38381(12) 0.0164(5) Uani 1 1 d . . . . .
C25 C 0.61391(16) 0.61898(14) 0.45437(12) 0.0165(5) Uani 1 1 d . . . . .
C26 C 0.81096(15) 1.01356(14) 0.44425(11) 0.0142(4) Uani 1 1 d . . . . .
C27 C 0.88234(16) 0.46381(14) 0.29894(12) 0.0163(5) Uani 1 1 d . . . . .
C28 C 0.86622(17) 1.04787(15) 0.17805(12) 0.0206(5) Uani 1 1 d . . . . .
H28 H 0.808960 1.065721 0.189826 0.025 Uiso 1 1 calc R U . . .
C29 C 0.73867(17) 0.90013(15) 0.11280(11) 0.0175(5) Uani 1 1 d . . . . .
C30 C 0.53264(16) 0.55729(15) 0.33091(12) 0.0178(5) Uani 1 1 d . . . . .
C31 C 0.83505(17) 0.94830(15) 0.13660(11) 0.0181(5) Uani 1 1 d . . . . .
C32 C 0.80526(18) 0.60246(15) 0.20403(12) 0.0211(5) Uani 1 1 d . . . . .
H32 H 0.830581 0.565212 0.173661 0.025 Uiso 1 1 calc R U . . .
C33 C 0.74527(19) 0.36520(17) 0.19612(14) 0.0313(6) Uani 1 1 d . . . . .
H33 H 0.706160 0.396824 0.222269 0.038 Uiso 1 1 calc R U . . .
C34 C 0.81156(16) 0.46167(14) 0.34244(12) 0.0160(5) Uani 1 1 d . . . . .
C35 C 0.88245(17) 0.81457(16) 0.08181(12) 0.0211(5) Uani 1 1 d . . . . .
C36 C 0.79886(17) 0.38336(15) 0.37043(12) 0.0199(5) Uani 1 1 d . . . . .
H36 H 0.840016 0.342497 0.366474 0.024 Uiso 1 1 calc R U . . .
C37 C 0.72808(17) 0.36374(15) 0.40368(13) 0.0223(5) Uani 1 1 d . . . . .
H37 H 0.721475 0.310800 0.423143 0.027 Uiso 1 1 calc R U . . .
C38 C 0.82881(16) 1.10498(14) 0.43759(12) 0.0173(5) Uani 1 1 d . . . . .
H38 H 0.862569 1.152419 0.477266 0.021 Uiso 1 1 calc R U . . .
C39 C 0.94237(18) 1.05920(18) 0.24618(13) 0.0278(6) Uani 1 1 d . . . . .
H39A H 1.001239 1.047067 0.236001 0.042 Uiso 1 1 calc R U . . .
H39B H 0.919344 1.015560 0.272671 0.042 Uiso 1 1 calc R U . . .
H39C H 0.955291 1.122226 0.273494 0.042 Uiso 1 1 calc R U . . .
C40 C 0.71161(18) 0.59785(15) 0.19380(12) 0.0215(5) Uani 1 1 d . . . . .
H40 H 0.664898 0.555055 0.156408 0.026 Uiso 1 1 calc R U . . .
C41 C 0.90511(17) 0.90413(16) 0.12054(12) 0.0201(5) Uani 1 1 d . . . . .
H41 H 0.970241 0.936537 0.136684 0.024 Uiso 1 1 calc R U . . .
C42 C 0.68402(16) 0.61721(15) 0.52175(12) 0.0187(5) Uani 1 1 d . . . . .
H42 H 0.738792 0.594113 0.509841 0.022 Uiso 1 1 calc R U . . .
C43 C 0.60838(16) 0.56258(14) 0.38960(12) 0.0162(5) Uani 1 1 d . . . . .
C44 C 0.66694(17) 0.42239(15) 0.40819(12) 0.0207(5) Uani 1 1 d . . . . .
H44 H 0.615494 0.407186 0.428180 0.025 Uiso 1 1 calc R U . . .
C45 C 0.84965(18) 0.41304(15) 0.22937(13) 0.0224(5) Uani 1 1 d . . . . .
C46 C 0.68537(17) 0.66553(15) 0.24593(11) 0.0178(5) Uani 1 1 d . . . . .
H46 H 0.616732 0.653168 0.246524 0.021 Uiso 1 1 calc R U . . .
C47 C 0.51546(17) 0.48691(15) 0.26312(12) 0.0213(5) Uani 1 1 d . . . . .
H47 H 0.579182 0.482654 0.255464 0.026 Uiso 1 1 calc R U . . .
C48 C 0.46967(17) 0.61455(15) 0.33693(12) 0.0192(5) Uani 1 1 d . . . . .
H48 H 0.419086 0.611656 0.297528 0.023 Uiso 1 1 calc R U . . .
C49 C 1.07745(17) 0.64577(15) 0.41920(12) 0.0210(5) Uani 1 1 d . . . . .
H49A H 1.130458 0.647951 0.397497 0.031 Uiso 1 1 calc R U . . .
H49B H 1.102785 0.669903 0.469406 0.031 Uiso 1 1 calc R U . . .
H49C H 1.035323 0.683329 0.399677 0.031 Uiso 1 1 calc R U . . .
C50 C 0.55334(18) 1.07080(18) 0.37981(12) 0.0265(6) Uani 1 1 d . . . . .
H50A H 0.577889 1.015135 0.381849 0.040 Uiso 1 1 calc R U . . .
H50B H 0.501830 1.069394 0.402983 0.040 Uiso 1 1 calc R U . . .
H50C H 0.605022 1.125292 0.403234 0.040 Uiso 1 1 calc R U . . .
C51 C 1.08290(19) 0.48741(17) 0.44004(13) 0.0259(5) Uani 1 1 d . . . . .
H51A H 1.044274 0.425007 0.433453 0.039 Uiso 1 1 calc R U . . .
H51B H 1.107838 0.515034 0.489811 0.039 Uiso 1 1 calc R U . . .
H51C H 1.136273 0.484616 0.419197 0.039 Uiso 1 1 calc R U . . .
C52 C 0.9021(2) 1.11259(17) 0.13406(14) 0.0303(6) Uani 1 1 d . . . . .
H52A H 0.958063 1.096196 0.121490 0.045 Uiso 1 1 calc R U . . .
H52B H 0.919739 1.176333 0.160832 0.045 Uiso 1 1 calc R U . . .
H52C H 0.851399 1.106590 0.091756 0.045 Uiso 1 1 calc R U . . .
C53 C 0.71385(17) 0.80905(15) 0.07219(12) 0.0198(5) Uani 1 1 d . . . . .
C54 C 0.50733(17) 1.03053(15) 0.12406(12) 0.0189(5) Uani 1 1 d . . . . .
H54 H 0.454738 1.058410 0.124133 0.023 Uiso 1 1 calc R U . . .
C55 C 0.98000(17) 0.50222(15) 0.32821(12) 0.0171(5) Uani 1 1 d . . . . .
C56 C 1.02090(16) 0.54608(15) 0.40517(11) 0.0169(5) Uani 1 1 d . . . . .
H56 H 0.966130 0.546203 0.426434 0.020 Uiso 1 1 calc R U . . .
C57 C 0.41172(17) 0.74111(16) 0.40238(13) 0.0234(5) Uani 1 1 d . . . . .
H57 H 0.373864 0.737580 0.353960 0.028 Uiso 1 1 calc R U . . .
C58 C 0.60980(18) 0.75833(16) 0.03791(13) 0.0241(5) Uani 1 1 d . . . . .
H58 H 0.569091 0.790440 0.062089 0.029 Uiso 1 1 calc R U . . .
C59 C 0.46599(19) 0.84103(16) 0.43372(13) 0.0241(5) Uani 1 1 d . . . . .
H59A H 0.511545 0.859392 0.407378 0.036 Uiso 1 1 calc R U . . .
H59B H 0.500581 0.846827 0.482210 0.036 Uiso 1 1 calc R U . . .
H59C H 0.420663 0.880979 0.431685 0.036 Uiso 1 1 calc R U . . .
C60 C 0.36257(17) 0.95853(16) 0.28923(12) 0.0205(5) Uani 1 1 d . . . . .
H60 H 0.359656 0.992291 0.332366 0.025 Uiso 1 1 calc R U . . .
C61 C 0.96125(18) 0.77062(17) 0.06395(13) 0.0264(6) Uani 1 1 d . . . . .
H61 H 1.023856 0.812085 0.092047 0.032 Uiso 1 1 calc R U . . .
C62 C 0.36836(18) 0.80663(16) 0.09158(13) 0.0251(5) Uani 1 1 d . . . . .
H62 H 0.431114 0.829384 0.082157 0.030 Uiso 1 1 calc R U . . .
C63 C 0.78708(18) 0.76838(16) 0.05857(12) 0.0221(5) Uani 1 1 d . . . . .
H63 H 0.770925 0.706759 0.032394 0.027 Uiso 1 1 calc R U . . .
C64 C 0.52334(16) 0.96757(14) 0.16598(11) 0.0152(4) Uani 1 1 d . . . . .
C65 C 0.91739(19) 0.40362(17) 0.19166(13) 0.0269(6) Uani 1 1 d . . . . .
H65 H 0.896034 0.368814 0.145145 0.032 Uiso 1 1 calc R U . . .
C66 C 0.7256(2) 0.26365(19) 0.20166(17) 0.0450(8) Uani 1 1 d . . . . .
H66A H 0.657554 0.235020 0.181081 0.068 Uiso 1 1 calc R U . . .
H66B H 0.743140 0.260227 0.250636 0.068 Uiso 1 1 calc R U . . .
H66C H 0.763600 0.231025 0.176780 0.068 Uiso 1 1 calc R U . . .
C67 C 0.29521(17) 0.83437(16) 0.19118(12) 0.0227(5) Uani 1 1 d . . . . .
H67 H 0.245581 0.782089 0.166273 0.027 Uiso 1 1 calc R U . . .
C68 C 0.37048(17) 0.86108(15) 0.16266(12) 0.0189(5) Uani 1 1 d . . . . .
C69 C 0.43938(16) 0.98841(15) 0.26316(12) 0.0168(5) Uani 1 1 d . . . . .
C70 C 0.4655(2) 0.39143(16) 0.26936(15) 0.0322(6) Uani 1 1 d . . . . .
H70A H 0.454415 0.346889 0.225602 0.048 Uiso 1 1 calc R U . . .
H70B H 0.404135 0.394497 0.279375 0.048 Uiso 1 1 calc R U . . .
H70C H 0.505952 0.372011 0.307080 0.048 Uiso 1 1 calc R U . . .
C71 C 0.29019(17) 0.88148(17) 0.25475(12) 0.0223(5) Uani 1 1 d . . . . .
C72 C 0.63586(19) 0.55011(17) 0.55995(14) 0.0274(6) Uani 1 1 d . . . . .
H72A H 0.581139 0.570881 0.571396 0.041 Uiso 1 1 calc R U . . .
H72B H 0.682000 0.548702 0.602776 0.041 Uiso 1 1 calc R U . . .
H72C H 0.613883 0.488206 0.529924 0.041 Uiso 1 1 calc R U . . .
C73 C 0.51470(17) 1.07482(15) 0.30385(12) 0.0197(5) Uani 1 1 d . . . . .
H73 H 0.569353 1.078993 0.282232 0.024 Uiso 1 1 calc R U . . .
C74 C 0.44446(16) 0.93864(15) 0.19962(11) 0.0155(4) Uani 1 1 d . . . . .
C75 C 0.7110(2) 0.3698(2) 0.11982(14) 0.0398(7) Uani 1 1 d . . . . .
H75A H 0.743287 0.333540 0.092067 0.060 Uiso 1 1 calc R U . . .
H75B H 0.725891 0.434012 0.115501 0.060 Uiso 1 1 calc R U . . .
H75C H 0.641760 0.344703 0.103070 0.060 Uiso 1 1 calc R U . . .
C76 C 0.45614(19) 0.51001(17) 0.19841(13) 0.0274(6) Uani 1 1 d . . . . .
H76A H 0.457603 0.467301 0.156790 0.041 Uiso 1 1 calc R U . . .
H76B H 0.482964 0.573265 0.196084 0.041 Uiso 1 1 calc R U . . .
H76C H 0.389950 0.504217 0.201034 0.041 Uiso 1 1 calc R U . . .
C77 C 1.01368(19) 0.44276(17) 0.21931(13) 0.0266(6) Uani 1 1 d . . . . .
C78 C 0.9583(2) 0.7638(2) -0.01269(14) 0.0403(7) Uani 1 1 d . . . . .
H78A H 0.897888 0.722869 -0.041666 0.060 Uiso 1 1 calc R U . . .
H78B H 1.011795 0.739053 -0.022448 0.060 Uiso 1 1 calc R U . . .
H78C H 0.963208 0.825197 -0.023072 0.060 Uiso 1 1 calc R U . . .
C79 C 0.9571(2) 0.6772(2) 0.08270(18) 0.0445(8) Uani 1 1 d . . . . .
H79A H 0.896557 0.634770 0.055654 0.067 Uiso 1 1 calc R U . . .
H79B H 0.961646 0.683857 0.132350 0.067 Uiso 1 1 calc R U . . .
H79C H 1.010444 0.652788 0.072183 0.067 Uiso 1 1 calc R U . . .
C80 C 1.04392(17) 0.49279(16) 0.28744(12) 0.0210(5) Uani 1 1 d . . . . .
H80 H 1.109757 0.521422 0.306977 0.025 Uiso 1 1 calc R U . . .
O2 O 0.11821(18) 0.0483(2) 0.13869(14) 0.0740(8) Uani 1 1 d . . . . .
C82 C 0.20572(18) 0.8542(2) 0.28424(13) 0.0319(6) Uani 1 1 d . . . . .
H82 H 0.228791 0.875385 0.335902 0.038 Uiso 1 1 calc R U . . .
C83 C 0.3416(2) 0.7120(2) 0.44432(19) 0.0440(8) Uani 1 1 d . . . . .
H83A H 0.298820 0.754245 0.445464 0.066 Uiso 1 1 calc R U . . .
H83B H 0.377319 0.713772 0.491824 0.066 Uiso 1 1 calc R U . . .
H83C H 0.303875 0.649207 0.422483 0.066 Uiso 1 1 calc R U . . .
C84 C 1.0845(2) 0.4267(2) 0.17643(14) 0.0351(7) Uani 1 1 d . . . . .
H84A H 1.047082 0.393510 0.128205 0.042 Uiso 0.584(13) 1 calc R U P A 1
H84B H 1.054916 0.364217 0.145674 0.042 Uiso 0.416(13) 1 calc R U P A 2
C85 C 0.1289(2) 0.9045(2) 0.25875(14) 0.0387(7) Uani 1 1 d . . . . .
H85A H 0.110345 0.890825 0.207861 0.058 Uiso 1 1 calc R U . . .
H85B H 0.153933 0.970986 0.276537 0.058 Uiso 1 1 calc R U . . .
H85C H 0.073045 0.884026 0.275432 0.058 Uiso 1 1 calc R U . . .
C86 C 0.2904(3) 0.8251(2) 0.03550(14) 0.0430(8) Uani 1 1 d . . . . .
H86A H 0.295091 0.796724 -0.010384 0.064 Uiso 1 1 calc R U . . .
H86B H 0.298311 0.891670 0.039709 0.064 Uiso 1 1 calc R U . . .
H86C H 0.227593 0.798668 0.041132 0.064 Uiso 1 1 calc R U . . .
C87 C 0.4762(2) 1.16175(18) 0.29908(18) 0.0439(8) Uani 1 1 d . . . . .
H87A H 0.454384 1.164571 0.250220 0.066 Uiso 1 1 calc R U . . .
H87B H 0.527005 1.216398 0.323854 0.066 Uiso 1 1 calc R U . . .
H87C H 0.422548 1.159767 0.320136 0.066 Uiso 1 1 calc R U . . .
B1 B 0.73169(19) 0.76630(18) 0.24263(13) 0.0169(5) Uani 1 1 d . . . . .
C89 C 0.1639(2) 0.7507(2) 0.26782(17) 0.0465(8) Uani 1 1 d . . . . .
H89A H 0.135814 0.728696 0.217653 0.070 Uiso 1 1 calc R U . . .
H89B H 0.114449 0.737578 0.292122 0.070 Uiso 1 1 calc R U . . .
H89C H 0.214697 0.719213 0.283142 0.070 Uiso 1 1 calc R U . . .
C90 C 0.3554(3) 0.70389(19) 0.08813(15) 0.0456(8) Uani 1 1 d . . . . .
H90A H 0.359253 0.672924 0.042696 0.068 Uiso 1 1 calc R U . . .
H90B H 0.292733 0.679097 0.094743 0.068 Uiso 1 1 calc R U . . .
H90C H 0.405671 0.693368 0.124745 0.068 Uiso 1 1 calc R U . . .
C91 C 0.5866(3) 0.6588(2) 0.04214(19) 0.0603(11) Uani 1 1 d . . . . .
H91A H 0.518931 0.631522 0.018779 0.090 Uiso 1 1 calc R U . . .
H91B H 0.599482 0.654561 0.090972 0.090 Uiso 1 1 calc R U . . .
H91C H 0.626165 0.625596 0.019431 0.090 Uiso 1 1 calc R U . . .
C92 C 0.5821(2) 0.7646(3) -0.03733(19) 0.0633(11) Uani 1 1 d . . . . .
H92A H 0.620699 0.733465 -0.062550 0.095 Uiso 1 1 calc R U . . .
H92B H 0.593298 0.829531 -0.040288 0.095 Uiso 1 1 calc R U . . .
H92C H 0.514271 0.735025 -0.057959 0.095 Uiso 1 1 calc R U . . .
C93 C 0.2511(3) 0.1536(2) 0.13583(17) 0.0494(8) Uani 1 1 d . . . . .
H93A H 0.320729 0.174082 0.157922 0.059 Uiso 1 1 calc R U . . .
H93B H 0.226729 0.206420 0.122167 0.059 Uiso 1 1 calc R U . . .
C94 C 0.2288(3) 0.0736(2) 0.0739(2) 0.0549(9) Uani 1 1 d . . . . .
H94A H 0.215136 0.094846 0.029821 0.066 Uiso 1 1 calc R U . . .
H94B H 0.282977 0.043258 0.075925 0.066 Uiso 1 1 calc R U . . .
C95 C 0.1432(3) 0.0096(2) 0.0793(2) 0.0677(12) Uani 1 1 d . . . . .
H95A H 0.089732 0.000606 0.037384 0.081 Uiso 1 1 calc R U . . .
H95B H 0.157393 -0.051044 0.083168 0.081 Uiso 1 1 calc R U . . .
C96 C 0.2002(4) 0.1136(4) 0.1824(2) 0.1017(19) Uani 1 1 d . . . . .
H96A H 0.241297 0.083315 0.212610 0.122 Uiso 1 1 calc R U . . .
H96B H 0.181479 0.162050 0.212192 0.122 Uiso 1 1 calc R U . . .
C200 C 1.1478(6) 0.3685(6) 0.2053(5) 0.0435(19) Uani 0.584(13) 1 d . . P A 1
H20N H 1.108861 0.308188 0.204244 0.065 Uiso 0.584(13) 1 calc R U P A 1
H20O H 1.183254 0.398610 0.253288 0.065 Uiso 0.584(13) 1 calc R U P A 1
H20P H 1.192857 0.360480 0.177226 0.065 Uiso 0.584(13) 1 calc R U P A 1
C201 C 1.1495(6) 0.5217(5) 0.1719(5) 0.049(2) Uani 0.584(13) 1 d . . P A 1
H20D H 1.189307 0.508774 0.140504 0.073 Uiso 0.584(13) 1 calc R U P A 1
H20E H 1.190500 0.553160 0.218229 0.073 Uiso 0.584(13) 1 calc R U P A 1
H20F H 1.108315 0.561078 0.154181 0.073 Uiso 0.584(13) 1 calc R U P A 1
C202 C 1.1775(9) 0.4173(12) 0.2177(6) 0.061(4) Uani 0.416(13) 1 d . . P A 2
H20G H 1.213884 0.394743 0.186273 0.092 Uiso 0.416(13) 1 calc R U P A 2
H20H H 1.166453 0.373434 0.247119 0.092 Uiso 0.416(13) 1 calc R U P A 2
H20I H 1.213744 0.477342 0.246949 0.092 Uiso 0.416(13) 1 calc R U P A 2
C203 C 1.0848(12) 0.4869(7) 0.1296(8) 0.066(5) Uani 0.416(13) 1 d . . P A 2
H20A H 1.124191 0.470871 0.098573 0.099 Uiso 0.416(13) 1 calc R U P A 2
H20B H 1.111213 0.550654 0.155914 0.099 Uiso 0.416(13) 1 calc R U P A 2
H20C H 1.019306 0.480822 0.102070 0.099 Uiso 0.416(13) 1 calc R U P A 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 C4 1.950(2) . ?
Ge1 C13 1.972(2) . ?
Ge1 B1 2.060(3) . ?
Ge1 Cl1 2.1896(6) . ?
Ge2 C2 1.964(2) . ?
Ge2 C17 1.989(2) . ?
Ge2 C46 2.015(2) . ?
Ge2 C8 2.028(2) . ?
S1 B1 1.778(3) . ?
S1 C8 1.857(2) . ?
O1 C3 1.386(3) . ?
O1 C10 1.392(2) . ?
C2 C16 1.398(3) . ?
C2 C3 1.401(3) . ?
C3 C6 1.398(3) . ?
C4 C10 1.391(3) . ?
C4 C7 1.400(3) . ?
C5 C38 1.382(3) . ?
C5 C7 1.388(3) . ?
C5 H5 0.9500 . ?
C6 C23 1.389(3) . ?
C6 C11 1.529(3) . ?
C7 H7 0.9500 . ?
C8 C32 1.498(3) . ?
C8 H8 1.0000 . ?
C9 C20 1.385(3) . ?
C9 C25 1.400(3) . ?
C9 H9 0.9500 . ?
C10 C26 1.393(3) . ?
C11 C26 1.522(3) . ?
C11 C12 1.529(3) . ?
C11 C19 1.546(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.413(3) . ?
C13 C64 1.417(3) . ?
C14 C42 1.532(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.387(3) . ?
C15 C23 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C24 1.418(3) . ?
C17 C34 1.418(3) . ?
C18 C21 1.398(3) . ?
C18 C29 1.501(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C48 1.395(3) . ?
C20 C57 1.522(3) . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C54 1.389(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C44 1.397(3) . ?
C24 C43 1.513(3) . ?
C25 C43 1.417(3) . ?
C25 C42 1.522(3) . ?
C26 C38 1.396(3) . ?
C27 C55 1.399(3) . ?
C27 C45 1.415(3) . ?
C27 C34 1.513(3) . ?
C28 C31 1.527(3) . ?
C28 C39 1.531(3) . ?
C28 C52 1.534(3) . ?
C28 H28 1.0000 . ?
C29 C31 1.407(3) . ?
C29 C53 1.417(3) . ?
C30 C48 1.394(3) . ?
C30 C43 1.415(3) . ?
C30 C47 1.529(3) . ?
C31 C41 1.400(3) . ?
C32 C40 1.338(3) . ?
C32 H32 0.9500 . ?
C33 C45 1.519(3) . ?
C33 C75 1.531(4) . ?
C33 C66 1.539(4) . ?
C33 H33 1.0000 . ?
C34 C36 1.398(3) . ?
C35 C63 1.386(3) . ?
C35 C41 1.386(3) . ?
C35 C61 1.525(3) . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C44 1.385(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C46 1.512(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C72 1.545(3) . ?
C42 H42 1.0000 . ?
C44 H44 0.9500 . ?
C45 C65 1.404(3) . ?
C46 B1 1.572(3) . ?
C46 H46 1.0000 . ?
C47 C76 1.534(3) . ?
C47 C70 1.537(3) . ?
C47 H47 1.0000 . ?
C48 H48 0.9500 . ?
C49 C56 1.530(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C73 1.531(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.530(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C63 1.396(3) . ?
C53 C58 1.528(3) . ?
C54 C64 1.396(3) . ?
C54 H54 0.9500 . ?
C55 C80 1.400(3) . ?
C55 C56 1.521(3) . ?
C56 H56 1.0000 . ?
C57 C59 1.527(3) . ?
C57 C83 1.533(3) . ?
C57 H57 1.0000 . ?
C58 C91 1.503(4) . ?
C58 C92 1.510(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C71 1.385(3) . ?
C60 C69 1.392(3) . ?
C60 H60 0.9500 . ?
C61 C79 1.519(4) . ?
C61 C78 1.530(4) . ?
C61 H61 1.0000 . ?
C62 C90 1.519(4) . ?
C62 C86 1.525(4) . ?
C62 C68 1.526(3) . ?
C62 H62 1.0000 . ?
C63 H63 0.9500 . ?
C64 C74 1.513(3) . ?
C65 C77 1.380(4) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C71 1.389(3) . ?
C67 C68 1.393(3) . ?
C67 H67 0.9500 . ?
C68 C74 1.412(3) . ?
C69 C74 1.404(3) . ?
C69 C73 1.521(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C82 1.523(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C87 1.535(3) . ?
C73 H73 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C80 1.387(3) . ?
C77 C84 1.532(3) . ?
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 H80 0.9500 . ?
O2 C95 1.405(4) . ?
O2 C96 1.416(5) . ?
C82 C85 1.522(4) . ?
C82 C89 1.524(4) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C203 1.423(10) . ?
C84 C202 1.482(13) . ?
C84 C200 1.489(8) . ?
C84 C201 1.604(8) . ?
C84 H84A 1.0000 . ?
C84 H84B 1.0000 . ?
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 . ?
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 C96 1.475(5) . ?
C93 C94 1.519(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.482(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C200 H20N 0.9800 . ?
C200 H20O 0.9800 . ?
C200 H20P 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 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 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
C4 Ge1 C13 104.31(9) . . ?
C4 Ge1 B1 105.97(10) . . ?
C13 Ge1 B1 131.83(9) . . ?
C4 Ge1 Cl1 105.30(6) . . ?
C13 Ge1 Cl1 107.75(6) . . ?
B1 Ge1 Cl1 99.26(7) . . ?
C2 Ge2 C17 106.06(9) . . ?
C2 Ge2 C46 125.12(9) . . ?
C17 Ge2 C46 115.15(9) . . ?
C2 Ge2 C8 112.14(9) . . ?
C17 Ge2 C8 117.08(8) . . ?
C46 Ge2 C8 79.84(9) . . ?
B1 S1 C8 94.41(11) . . ?
C3 O1 C10 116.67(16) . . ?
C16 C2 C3 116.51(19) . . ?
C16 C2 Ge2 115.24(15) . . ?
C3 C2 Ge2 127.74(16) . . ?
O1 C3 C6 120.32(18) . . ?
O1 C3 C2 116.79(18) . . ?
C6 C3 C2 122.9(2) . . ?
C10 C4 C7 117.4(2) . . ?
C10 C4 Ge1 119.07(15) . . ?
C7 C4 Ge1 123.57(17) . . ?
C38 C5 C7 120.3(2) . . ?
C38 C5 H5 119.9 . . ?
C7 C5 H5 119.9 . . ?
C23 C6 C3 118.15(19) . . ?
C23 C6 C11 123.13(19) . . ?
C3 C6 C11 118.60(19) . . ?
C5 C7 C4 120.5(2) . . ?
C5 C7 H7 119.7 . . ?
C4 C7 H7 119.7 . . ?
C32 C8 S1 109.36(16) . . ?
C32 C8 Ge2 97.34(14) . . ?
S1 C8 Ge2 100.79(9) . . ?
C32 C8 H8 115.7 . . ?
S1 C8 H8 115.7 . . ?
Ge2 C8 H8 115.7 . . ?
C20 C9 C25 122.2(2) . . ?
C20 C9 H9 118.9 . . ?
C25 C9 H9 118.9 . . ?
C4 C10 O1 115.93(18) . . ?
C4 C10 C26 123.40(19) . . ?
O1 C10 C26 120.65(19) . . ?
C26 C11 C6 107.49(16) . . ?
C26 C11 C12 112.23(18) . . ?
C6 C11 C12 112.35(19) . . ?
C26 C11 C19 107.49(18) . . ?
C6 C11 C19 107.68(17) . . ?
C12 C11 C19 109.38(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C64 118.81(19) . . ?
C18 C13 Ge1 117.16(16) . . ?
C64 C13 Ge1 123.31(15) . . ?
C42 C14 H14A 109.5 . . ?
C42 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C42 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C23 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C23 C15 H15 120.2 . . ?
C15 C16 C2 122.0(2) . . ?
C15 C16 H16 119.0 . . ?
C2 C16 H16 119.0 . . ?
C24 C17 C34 118.13(19) . . ?
C24 C17 Ge2 117.81(15) . . ?
C34 C17 Ge2 123.82(16) . . ?
C21 C18 C13 119.7(2) . . ?
C21 C18 C29 116.85(19) . . ?
C13 C18 C29 123.33(19) . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 C48 118.2(2) . . ?
C9 C20 C57 121.1(2) . . ?
C48 C20 C57 120.7(2) . . ?
C22 C21 C18 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C18 C21 H21 119.4 . . ?
C21 C22 C54 119.1(2) . . ?
C21 C22 H22 120.4 . . ?
C54 C22 H22 120.4 . . ?
C15 C23 C6 120.7(2) . . ?
C15 C23 H23 119.6 . . ?
C6 C23 H23 119.6 . . ?
C44 C24 C17 120.3(2) . . ?
C44 C24 C43 117.43(19) . . ?
C17 C24 C43 122.23(19) . . ?
C9 C25 C43 118.5(2) . . ?
C9 C25 C42 118.7(2) . . ?
C43 C25 C42 122.8(2) . . ?
C10 C26 C38 117.0(2) . . ?
C10 C26 C11 118.40(18) . . ?
C38 C26 C11 124.41(19) . . ?
C55 C27 C45 119.7(2) . . ?
C55 C27 C34 121.8(2) . . ?
C45 C27 C34 117.8(2) . . ?
C31 C28 C39 112.0(2) . . ?
C31 C28 C52 110.52(19) . . ?
C39 C28 C52 110.6(2) . . ?
C31 C28 H28 107.8 . . ?
C39 C28 H28 107.8 . . ?
C52 C28 H28 107.8 . . ?
C31 C29 C53 119.9(2) . . ?
C31 C29 C18 120.70(19) . . ?
C53 C29 C18 118.9(2) . . ?
C48 C30 C43 118.6(2) . . ?
C48 C30 C47 119.8(2) . . ?
C43 C30 C47 121.5(2) . . ?
C41 C31 C29 118.9(2) . . ?
C41 C31 C28 118.6(2) . . ?
C29 C31 C28 122.5(2) . . ?
C40 C32 C8 113.99(19) . . ?
C40 C32 H32 123.0 . . ?
C8 C32 H32 123.0 . . ?
C45 C33 C75 113.4(2) . . ?
C45 C33 C66 111.2(2) . . ?
C75 C33 C66 108.9(2) . . ?
C45 C33 H33 107.7 . . ?
C75 C33 H33 107.7 . . ?
C66 C33 H33 107.7 . . ?
C36 C34 C17 119.4(2) . . ?
C36 C34 C27 113.91(19) . . ?
C17 C34 C27 126.44(19) . . ?
C63 C35 C41 118.2(2) . . ?
C63 C35 C61 121.8(2) . . ?
C41 C35 C61 120.0(2) . . ?
C37 C36 C34 121.8(2) . . ?
C37 C36 H36 119.1 . . ?
C34 C36 H36 119.1 . . ?
C36 C37 C44 119.0(2) . . ?
C36 C37 H37 120.5 . . ?
C44 C37 H37 120.5 . . ?
C5 C38 C26 121.2(2) . . ?
C5 C38 H38 119.4 . . ?
C26 C38 H38 119.4 . . ?
C28 C39 H39A 109.5 . . ?
C28 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C28 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 C46 115.3(2) . . ?
C32 C40 H40 122.4 . . ?
C46 C40 H40 122.4 . . ?
C35 C41 C31 122.1(2) . . ?
C35 C41 H41 119.0 . . ?
C31 C41 H41 119.0 . . ?
C25 C42 C14 113.72(19) . . ?
C25 C42 C72 110.23(19) . . ?
C14 C42 C72 108.45(19) . . ?
C25 C42 H42 108.1 . . ?
C14 C42 H42 108.1 . . ?
C72 C42 H42 108.1 . . ?
C30 C43 C25 119.9(2) . . ?
C30 C43 C24 119.70(19) . . ?
C25 C43 C24 120.3(2) . . ?
C37 C44 C24 121.0(2) . . ?
C37 C44 H44 119.5 . . ?
C24 C44 H44 119.5 . . ?
C65 C45 C27 118.2(2) . . ?
C65 C45 C33 119.7(2) . . ?
C27 C45 C33 122.1(2) . . ?
C40 C46 B1 109.07(18) . . ?
C40 C46 Ge2 95.89(15) . . ?
B1 C46 Ge2 100.35(15) . . ?
C40 C46 H46 116.2 . . ?
B1 C46 H46 116.2 . . ?
Ge2 C46 H46 116.2 . . ?
C30 C47 C76 115.04(19) . . ?
C30 C47 C70 110.1(2) . . ?
C76 C47 C70 108.1(2) . . ?
C30 C47 H47 107.8 . . ?
C76 C47 H47 107.8 . . ?
C70 C47 H47 107.8 . . ?
C30 C48 C20 122.2(2) . . ?
C30 C48 H48 118.9 . . ?
C20 C48 H48 118.9 . . ?
C56 C49 H49A 109.5 . . ?
C56 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C56 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C73 C50 H50A 109.5 . . ?
C73 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C73 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 H51A 109.5 . . ?
C56 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C56 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C28 C52 H52A 109.5 . . ?
C28 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C28 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C63 C53 C29 118.5(2) . . ?
C63 C53 C58 119.6(2) . . ?
C29 C53 C58 121.7(2) . . ?
C22 C54 C64 121.5(2) . . ?
C22 C54 H54 119.3 . . ?
C64 C54 H54 119.3 . . ?
C27 C55 C80 119.5(2) . . ?
C27 C55 C56 122.05(19) . . ?
C80 C55 C56 118.2(2) . . ?
C55 C56 C49 113.21(18) . . ?
C55 C56 C51 109.69(18) . . ?
C49 C56 C51 110.6(2) . . ?
C55 C56 H56 107.7 . . ?
C49 C56 H56 107.7 . . ?
C51 C56 H56 107.7 . . ?
C20 C57 C59 112.3(2) . . ?
C20 C57 C83 110.7(2) . . ?
C59 C57 C83 109.4(2) . . ?
C20 C57 H57 108.1 . . ?
C59 C57 H57 108.1 . . ?
C83 C57 H57 108.1 . . ?
C91 C58 C92 109.0(2) . . ?
C91 C58 C53 114.7(2) . . ?
C92 C58 C53 110.3(2) . . ?
C91 C58 H58 107.5 . . ?
C92 C58 H58 107.5 . . ?
C53 C58 H58 107.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C71 C60 C69 122.6(2) . . ?
C71 C60 H60 118.7 . . ?
C69 C60 H60 118.7 . . ?
C79 C61 C35 112.3(2) . . ?
C79 C61 C78 111.1(2) . . ?
C35 C61 C78 110.7(2) . . ?
C79 C61 H61 107.5 . . ?
C35 C61 H61 107.5 . . ?
C78 C61 H61 107.5 . . ?
C90 C62 C86 110.6(2) . . ?
C90 C62 C68 112.9(2) . . ?
C86 C62 C68 110.0(2) . . ?
C90 C62 H62 107.7 . . ?
C86 C62 H62 107.7 . . ?
C68 C62 H62 107.7 . . ?
C35 C63 C53 122.4(2) . . ?
C35 C63 H63 118.8 . . ?
C53 C63 H63 118.8 . . ?
C54 C64 C13 119.3(2) . . ?
C54 C64 C74 115.12(19) . . ?
C13 C64 C74 125.22(19) . . ?
C77 C65 C45 122.8(2) . . ?
C77 C65 H65 118.6 . . ?
C45 C65 H65 118.6 . . ?
C33 C66 H66A 109.5 . . ?
C33 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C33 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C71 C67 C68 122.3(2) . . ?
C71 C67 H67 118.8 . . ?
C68 C67 H67 118.8 . . ?
C67 C68 C74 119.0(2) . . ?
C67 C68 C62 118.5(2) . . ?
C74 C68 C62 122.5(2) . . ?
C60 C69 C74 119.1(2) . . ?
C60 C69 C73 119.03(19) . . ?
C74 C69 C73 121.9(2) . . ?
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 . . ?
C60 C71 C67 117.6(2) . . ?
C60 C71 C82 120.3(2) . . ?
C67 C71 C82 122.0(2) . . ?
C42 C72 H72A 109.5 . . ?
C42 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C42 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 C50 112.01(19) . . ?
C69 C73 C87 111.2(2) . . ?
C50 C73 C87 110.6(2) . . ?
C69 C73 H73 107.6 . . ?
C50 C73 H73 107.6 . . ?
C87 C73 H73 107.6 . . ?
C69 C74 C68 119.5(2) . . ?
C69 C74 C64 122.89(19) . . ?
C68 C74 C64 117.54(19) . . ?
C33 C75 H75A 109.5 . . ?
C33 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C33 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C47 C76 H76A 109.5 . . ?
C47 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C47 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C65 C77 C80 118.0(2) . . ?
C65 C77 C84 120.2(2) . . ?
C80 C77 C84 121.7(2) . . ?
C61 C78 H78A 109.5 . . ?
C61 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C61 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C61 C79 H79A 109.5 . . ?
C61 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C61 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 C55 121.8(2) . . ?
C77 C80 H80 119.1 . . ?
C55 C80 H80 119.1 . . ?
C95 O2 C96 107.3(3) . . ?
C85 C82 C71 109.6(2) . . ?
C85 C82 C89 110.5(2) . . ?
C71 C82 C89 113.8(2) . . ?
C85 C82 H82 107.6 . . ?
C71 C82 H82 107.6 . . ?
C89 C82 H82 107.6 . . ?
C57 C83 H83A 109.5 . . ?
C57 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C57 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C203 C84 C202 118.4(7) . . ?
C203 C84 C77 110.3(4) . . ?
C202 C84 C77 113.9(5) . . ?
C200 C84 C77 111.5(4) . . ?
C200 C84 C201 109.0(4) . . ?
C77 C84 C201 112.0(3) . . ?
C200 C84 H84A 108.1 . . ?
C77 C84 H84A 108.1 . . ?
C201 C84 H84A 108.1 . . ?
C203 C84 H84B 104.2 . . ?
C202 C84 H84B 104.2 . . ?
C77 C84 H84B 104.2 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C62 C86 H86A 109.5 . . ?
C62 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C62 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C73 C87 H87A 109.5 . . ?
C73 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C73 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C46 B1 S1 114.03(17) . . ?
C46 B1 Ge1 121.13(17) . . ?
S1 B1 Ge1 123.79(14) . . ?
C82 C89 H89A 109.5 . . ?
C82 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C82 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C62 C90 H90A 109.5 . . ?
C62 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C62 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C58 C91 H91A 109.5 . . ?
C58 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C58 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C58 C92 H92A 109.5 . . ?
C58 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C58 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C96 C93 C94 102.6(3) . . ?
C96 C93 H93A 111.3 . . ?
C94 C93 H93A 111.3 . . ?
C96 C93 H93B 111.3 . . ?
C94 C93 H93B 111.3 . . ?
H93A C93 H93B 109.2 . . ?
C95 C94 C93 104.9(3) . . ?
C95 C94 H94A 110.8 . . ?
C93 C94 H94A 110.8 . . ?
C95 C94 H94B 110.8 . . ?
C93 C94 H94B 110.8 . . ?
H94A C94 H94B 108.9 . . ?
O2 C95 C94 108.0(3) . . ?
O2 C95 H95A 110.1 . . ?
C94 C95 H95A 110.1 . . ?
O2 C95 H95B 110.1 . . ?
C94 C95 H95B 110.1 . . ?
H95A C95 H95B 108.4 . . ?
O2 C96 C93 106.0(3) . . ?
O2 C96 H96A 110.5 . . ?
C93 C96 H96A 110.5 . . ?
O2 C96 H96B 110.5 . . ?
C93 C96 H96B 110.5 . . ?
H96A C96 H96B 108.7 . . ?
C84 C200 H20N 109.5 . . ?
C84 C200 H20O 109.5 . . ?
H20N C200 H20O 109.5 . . ?
C84 C200 H20P 109.5 . . ?
H20N C200 H20P 109.5 . . ?
H20O C200 H20P 109.5 . . ?
C84 C201 H20D 109.5 . . ?
C84 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C84 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C84 C202 H20G 109.5 . . ?
C84 C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?
C84 C202 H20I 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 109.5 . . ?
C84 C203 H20A 109.5 . . ?
C84 C203 H20B 109.5 . . ?
H20A C203 H20B 109.5 . . ?
C84 C203 H20C 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?

_refine_diff_density_max         1.342
_refine_diff_density_min         -0.770
_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_rk153_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2420520'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2025-01-30 deposited with the CCDC.	2025-02-26 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            'C97 H118 B Cl Ge2 N2 O'
_chemical_formula_weight         1519.42

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'
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'
N N 0.0061 0.0033 '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                   14.5539(5)
_cell_length_b                   14.7287(5)
_cell_length_c                   44.0318(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.7930(10)
_cell_angle_gamma                90
_cell_volume                     9372.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      30.20

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6636
_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            147541
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         30.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             27996
_reflns_number_gt                21817
_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)+(0.0638P)²+10.6685P] 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         27996
_refine_ls_number_parameters     1011
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.037
_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
Cl1 Cl 0.61603(3) 0.68795(3) 0.41203(2) 0.01950(10) Uani 1 1 d . . . . .
Ge1 Ge 0.79898(2) 0.88540(2) 0.37747(2) 0.01304(5) Uani 1 1 d . . . . .
O1 O 0.73209(9) 0.68257(9) 0.35645(3) 0.0158(3) Uani 1 1 d . . . . .
Ge2 Ge 0.51368(2) 0.72575(2) 0.34478(2) 0.01465(5) Uani 1 1 d . . . . .
N2 N 0.49449(12) 0.80662(13) 0.31185(4) 0.0200(4) Uani 1 1 d . . . . .
N1 N 0.59195(11) 0.81019(11) 0.36514(4) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.68802(14) 0.94613(13) 0.35477(5) 0.0170(4) Uani 1 1 d . . . . .
H3 H 0.703924 0.987779 0.338229 0.020 Uiso 1 1 calc R U . . .
C4 C 0.68457(14) 0.61840(13) 0.33749(5) 0.0163(4) Uani 1 1 d . . . . .
C5 C 1.03306(16) 1.00814(17) 0.28684(5) 0.0264(5) Uani 1 1 d . . . . .
H5A H 1.073482 0.958914 0.281482 0.040 Uiso 1 1 calc R U . . .
H5B H 1.069796 1.053217 0.299350 0.040 Uiso 1 1 calc R U . . .
H5C H 1.003690 1.037045 0.268113 0.040 Uiso 1 1 calc R U . . .
C6 C 0.90693(17) 0.88992(15) 0.28808(5) 0.0249(4) Uani 1 1 d . . . . .
H6A H 0.878762 0.910310 0.267919 0.037 Uiso 1 1 calc R U . . .
H6B H 0.858519 0.867901 0.299923 0.037 Uiso 1 1 calc R U . . .
H6C H 0.950761 0.840727 0.285592 0.037 Uiso 1 1 calc R U . . .
C7 C 1.00920(16) 0.75656(17) 0.43531(5) 0.0254(5) Uani 1 1 d . . . . .
H7 H 1.021050 0.789995 0.416390 0.030 Uiso 1 1 calc R U . . .
C8 C 0.67203(14) 0.95310(14) 0.40887(5) 0.0201(4) Uani 1 1 d . . . . .
H8 H 0.655010 0.979951 0.427007 0.024 Uiso 1 1 calc R U . . .
C9 C 0.86315(13) 0.78196(13) 0.36073(4) 0.0153(4) Uani 1 1 d . . . . .
C10 C 0.54104(17) 0.83665(19) 0.46554(5) 0.0292(5) Uani 1 1 d . . . . .
H10A H 0.591079 0.834649 0.452492 0.044 Uiso 1 1 calc R U . . .
H10B H 0.550101 0.788243 0.480875 0.044 Uiso 1 1 calc R U . . .
H10C H 0.541487 0.895655 0.475843 0.044 Uiso 1 1 calc R U . . .
C11 C 0.87734(14) 0.62314(14) 0.34417(5) 0.0178(4) Uani 1 1 d . . . . .
C12 C 0.61463(14) 0.87852(13) 0.34394(4) 0.0162(4) Uani 1 1 d . . . . .
C13 C 0.44742(16) 0.82312(16) 0.44576(5) 0.0234(4) Uani 1 1 d . . . . .
H13 H 0.444471 0.759474 0.437794 0.028 Uiso 1 1 calc R U . . .
C14 C 0.59503(16) 0.50158(16) 0.29456(5) 0.0246(4) Uani 1 1 d . . . . .
H14 H 0.565053 0.464049 0.278858 0.029 Uiso 1 1 calc R U . . .
C15 C 0.68718(16) 0.48674(15) 0.30546(5) 0.0231(4) Uani 1 1 d . . . . .
H15 H 0.719171 0.436762 0.297998 0.028 Uiso 1 1 calc R U . . .
C16 C 0.58899(14) 0.62936(14) 0.32939(5) 0.0174(4) Uani 1 1 d . . . . .
C17 C 1.00938(14) 0.72324(16) 0.34668(5) 0.0216(4) Uani 1 1 d . . . . .
H17 H 1.072110 0.733618 0.343704 0.026 Uiso 1 1 calc R U . . .
C18 C 0.95813(15) 0.96935(14) 0.30498(5) 0.0199(4) Uani 1 1 d . . . . .
H18 H 0.989531 0.945751 0.324843 0.024 Uiso 1 1 calc R U . . .
C19 C 0.82505(13) 0.69578(14) 0.35314(4) 0.0153(4) Uani 1 1 d . . . . .
C20 C 0.56338(14) 0.87610(14) 0.31603(5) 0.0185(4) Uani 1 1 d . . . . .
C21 C 0.65792(15) 0.99599(14) 0.38214(5) 0.0213(4) Uani 1 1 d . . . . .
H21 H 0.630539 1.054582 0.380268 0.026 Uiso 1 1 calc R U . . .
C22 C 0.71640(13) 0.85952(14) 0.40936(4) 0.0155(4) Uani 1 1 d . . . . .
H22 H 0.748206 0.839445 0.429625 0.019 Uiso 1 1 calc R U . . .
C23 C 0.90389(14) 0.96833(14) 0.39065(4) 0.0170(4) Uani 1 1 d . . . . .
C24 C 1.05098(16) 0.98270(18) 0.42300(5) 0.0270(5) Uani 1 1 d . . . . .
H24 H 1.088793 0.969410 0.441556 0.032 Uiso 1 1 calc R U . . .
C25 C 0.73310(15) 0.54436(14) 0.32719(5) 0.0196(4) Uani 1 1 d . . . . .
C26 C 0.95754(14) 0.79252(15) 0.35752(5) 0.0185(4) Uani 1 1 d . . . . .
H26 H 0.986724 0.848878 0.362950 0.022 Uiso 1 1 calc R U . . .
C27 C 0.82921(18) 0.49451(16) 0.37489(6) 0.0277(5) Uani 1 1 d . . . . .
H27A H 0.797846 0.435542 0.374220 0.042 Uiso 1 1 calc R U . . .
H27B H 0.795581 0.537837 0.386360 0.042 Uiso 1 1 calc R U . . .
H27C H 0.892566 0.487739 0.384967 0.042 Uiso 1 1 calc R U . . .
C28 C 0.96967(15) 0.63881(15) 0.34019(5) 0.0216(4) Uani 1 1 d . . . . .
H28 H 1.005587 0.591333 0.332977 0.026 Uiso 1 1 calc R U . . .
C29 C 0.84049(16) 1.08658(16) 0.28746(5) 0.0231(4) Uani 1 1 d . . . . .
H29 H 0.846779 1.066442 0.267316 0.028 Uiso 1 1 calc R U . . .
C30 C 1.02965(16) 1.05910(16) 0.37474(5) 0.0263(5) Uani 1 1 d . . . . .
H30 H 1.053164 1.097845 0.360230 0.032 Uiso 1 1 calc R U . . .
C31 C 0.94012(15) 0.81103(17) 0.45111(5) 0.0235(4) Uani 1 1 d . . . . .
C32 C 0.54689(15) 0.57135(15) 0.30667(5) 0.0208(4) Uani 1 1 d . . . . .
H32 H 0.483452 0.580090 0.299346 0.025 Uiso 1 1 calc R U . . .
C33 C 0.93762(15) 1.02895(14) 0.36946(5) 0.0189(4) Uani 1 1 d . . . . .
C34 C 0.83179(15) 0.53005(14) 0.34178(5) 0.0212(4) Uani 1 1 d . . . . .
C35 C 1.08674(16) 1.03336(18) 0.40072(5) 0.0298(5) Uani 1 1 d . . . . .
H35 H 1.150132 1.050436 0.403221 0.036 Uiso 1 1 calc R U . . .
C36 C 0.73090(19) 1.20696(18) 0.26370(6) 0.0339(6) Uani 1 1 d . . . . .
H36 H 0.697139 1.259882 0.271300 0.041 Uiso 1 1 calc R U . . .
C37 C 0.85359(16) 1.05584(18) 0.45907(5) 0.0278(5) Uani 1 1 d . . . . .
H37 H 0.845749 1.069512 0.436663 0.033 Uiso 1 1 calc R U . . .
C38 C 0.57095(16) 0.93509(16) 0.29014(5) 0.0247(4) Uani 1 1 d . . . . .
H38 H 0.614415 0.983466 0.292089 0.030 Uiso 1 1 calc R U . . .
C39 C 0.33122(19) 0.5148(2) 0.31294(6) 0.0406(7) Uani 1 1 d . . . . .
C40 C 0.82391(16) 0.9074(2) 0.48543(5) 0.0304(5) Uani 1 1 d . . . . .
H40 H 0.785533 0.940375 0.497531 0.036 Uiso 1 1 calc R U . . .
C41 C 0.28230(16) 0.74462(19) 0.39619(6) 0.0291(5) Uani 1 1 d . . . . .
H41 H 0.257280 0.789357 0.408410 0.035 Uiso 1 1 calc R U . . .
C42 C 0.44822(17) 0.98021(16) 0.42501(6) 0.0280(5) Uani 1 1 d . . . . .
H42 H 0.473698 0.997733 0.445008 0.034 Uiso 1 1 calc R U . . .
C43 C 0.95971(15) 0.95068(15) 0.41858(5) 0.0207(4) Uani 1 1 d . . . . .
C44 C 0.78138(17) 1.15833(16) 0.29141(6) 0.0265(5) Uani 1 1 d . . . . .
C45 C 0.51744(18) 0.92264(19) 0.26329(5) 0.0328(5) Uani 1 1 d . . . . .
H45 H 0.523270 0.962325 0.246623 0.039 Uiso 1 1 calc R U . . .
C46 C 0.39994(14) 0.69856(15) 0.36386(5) 0.0192(4) Uani 1 1 d . . . . .
C47 C 0.97473(19) 0.66160(18) 0.42596(6) 0.0324(5) Uani 1 1 d . . . . .
H47A H 0.911124 0.665360 0.415859 0.049 Uiso 1 1 calc R U . . .
H47B H 0.976290 0.623178 0.444183 0.049 Uiso 1 1 calc R U . . .
H47C H 1.014642 0.635266 0.411828 0.049 Uiso 1 1 calc R U . . .
C48 C 0.86568(15) 0.95350(18) 0.46297(5) 0.0250(5) Uani 1 1 d . . . . .
C49 C 0.43176(15) 0.88791(15) 0.41876(5) 0.0206(4) Uani 1 1 d . . . . .
C50 C 0.77131(18) 1.18498(15) 0.32110(6) 0.0283(5) Uani 1 1 d . . . . .
H50 H 0.731032 1.234058 0.324124 0.034 Uiso 1 1 calc R U . . .
C51 C 0.89101(15) 1.04305(14) 0.31217(5) 0.0190(4) Uani 1 1 d . . . . .
C52 C 0.6599(2) 1.1452(2) 0.24592(6) 0.0410(7) Uani 1 1 d . . . . .
H52A H 0.627537 1.178659 0.228615 0.062 Uiso 1 1 calc R U . . .
H52B H 0.615031 1.124666 0.259398 0.062 Uiso 1 1 calc R U . . .
H52C H 0.691264 1.092456 0.238319 0.062 Uiso 1 1 calc R U . . .
C53 C 0.37057(18) 0.8356(2) 0.46682(6) 0.0355(6) Uani 1 1 d . . . . .
H53A H 0.372152 0.897988 0.474626 0.053 Uiso 1 1 calc R U . . .
H53B H 0.380720 0.793089 0.484006 0.053 Uiso 1 1 calc R U . . .
H53C H 0.310131 0.823726 0.455186 0.053 Uiso 1 1 calc R U . . .
C54 C 0.39470(15) 0.86137(15) 0.38892(5) 0.0211(4) Uani 1 1 d . . . . .
C55 C 0.88469(18) 0.46141(17) 0.32421(6) 0.0313(5) Uani 1 1 d . . . . .
H55A H 0.852997 0.402615 0.323609 0.047 Uiso 1 1 calc R U . . .
H55B H 0.947772 0.454524 0.334515 0.047 Uiso 1 1 calc R U . . .
H55C H 0.887091 0.483237 0.303298 0.047 Uiso 1 1 calc R U . . .
C56 C 0.35440(16) 0.61424(18) 0.36008(5) 0.0291(5) Uani 1 1 d . . . . .
C57 C 0.94088(18) 1.10560(19) 0.47368(6) 0.0333(6) Uani 1 1 d . . . . .
H57A H 0.994571 1.085128 0.464032 0.050 Uiso 1 1 calc R U . . .
H57B H 0.950764 1.092149 0.495616 0.050 Uiso 1 1 calc R U . . .
H57C H 0.932842 1.171175 0.470676 0.050 Uiso 1 1 calc R U . . .
C58 C 0.37076(17) 0.92884(18) 0.36678(6) 0.0304(5) Uani 1 1 d . . . . .
C59 C 1.10073(17) 0.7504(2) 0.45639(6) 0.0352(6) Uani 1 1 d . . . . .
H59A H 1.144061 0.711613 0.446927 0.053 Uiso 1 1 calc R U . . .
H59B H 1.089358 0.724445 0.476096 0.053 Uiso 1 1 calc R U . . .
H59C H 1.127268 0.811304 0.459634 0.053 Uiso 1 1 calc R U . . .
C60 C 0.48836(19) 0.48037(18) 0.38836(7) 0.0353(6) Uani 1 1 d . . . . .
H60 H 0.488589 0.547112 0.392537 0.042 Uiso 1 1 calc R U . . .
C61 C 0.87911(15) 1.06945(14) 0.34211(5) 0.0193(4) Uani 1 1 d . . . . .
C62 C 0.36227(14) 0.76500(16) 0.38259(5) 0.0208(4) Uani 1 1 d . . . . .
C63 C 0.83649(16) 0.8149(2) 0.49071(5) 0.0330(6) Uani 1 1 d . . . . .
C64 C 0.3445(2) 0.4300(2) 0.29933(7) 0.0517(10) Uani 1 1 d . . . . .
H64 H 0.311770 0.417472 0.279815 0.062 Uiso 1 1 calc R U . . .
C65 C 0.8067(2) 1.17716(16) 0.37878(6) 0.0329(6) Uani 1 1 d . . . . .
H65 H 0.804351 1.123032 0.392382 0.040 Uiso 1 1 calc R U . . .
C66 C 0.39011(19) 1.01972(19) 0.37430(7) 0.0399(7) Uani 1 1 d . . . . .
H66 H 0.376150 1.064722 0.358993 0.048 Uiso 1 1 calc R U . . .
C67 C 0.37981(17) 0.53222(18) 0.34209(6) 0.0332(6) Uani 1 1 d . . . . .
C68 C 0.92140(15) 0.90341(16) 0.44456(5) 0.0223(4) Uani 1 1 d . . . . .
C69 C 0.44352(18) 0.79470(19) 0.28384(5) 0.0311(5) Uani 1 1 d . . . . .
H69 H 0.400822 0.745725 0.281340 0.037 Uiso 1 1 calc R U . . .
C70 C 0.81834(17) 1.14214(15) 0.34665(5) 0.0248(5) Uani 1 1 d . . . . .
C71 C 0.89615(16) 0.7687(2) 0.47398(5) 0.0305(5) Uani 1 1 d . . . . .
H71 H 0.907715 0.706145 0.478118 0.037 Uiso 1 1 calc R U . . .
C72 C 0.23897(18) 0.6613(2) 0.39231(6) 0.0400(7) Uani 1 1 d . . . . .
H72 H 0.185063 0.648721 0.401803 0.048 Uiso 1 1 calc R U . . .
C73 C 0.5890(2) 0.44842(19) 0.39204(8) 0.0435(7) Uani 1 1 d . . . . .
H73A H 0.590799 0.381929 0.391530 0.065 Uiso 1 1 calc R U . . .
H73B H 0.620293 0.470003 0.411638 0.065 Uiso 1 1 calc R U . . .
H73C H 0.620374 0.472840 0.375309 0.065 Uiso 1 1 calc R U . . .
C74 C 0.26561(19) 0.5840(3) 0.29676(7) 0.0484(9) Uani 1 1 d . . . . .
H74 H 0.277720 0.643598 0.307385 0.058 Uiso 1 1 calc R U . . .
C75 C 0.4513(2) 0.8492(2) 0.25981(6) 0.0398(7) Uani 1 1 d . . . . .
H75 H 0.414032 0.839585 0.240882 0.048 Uiso 1 1 calc R U . . .
C76 C 0.7176(2) 1.23128(18) 0.38035(7) 0.0426(7) Uani 1 1 d . . . . .
H76A H 0.721247 1.288862 0.369407 0.064 Uiso 1 1 calc R U . . .
H76B H 0.709904 1.243516 0.401782 0.064 Uiso 1 1 calc R U . . .
H76C H 0.664644 1.196125 0.370875 0.064 Uiso 1 1 calc R U . . .
C77 C 0.77003(19) 1.0950(2) 0.47274(7) 0.0412(7) Uani 1 1 d . . . . .
H77A H 0.762355 1.159126 0.467003 0.062 Uiso 1 1 calc R U . . .
H77B H 0.780089 1.089805 0.495071 0.062 Uiso 1 1 calc R U . . .
H77C H 0.714219 1.061277 0.464882 0.062 Uiso 1 1 calc R U . . .
C78 C 0.8892(2) 1.23497(19) 0.39184(7) 0.0444(7) Uani 1 1 d . . . . .
H78A H 0.945375 1.197676 0.393968 0.067 Uiso 1 1 calc R U . . .
H78B H 0.878380 1.258493 0.411931 0.067 Uiso 1 1 calc R U . . .
H78C H 0.896825 1.285805 0.377999 0.067 Uiso 1 1 calc R U . . .
C79 C 0.43897(19) 0.46577(18) 0.35644(6) 0.0346(6) Uani 1 1 d . . . . .
C80 C 0.42854(19) 1.04659(17) 0.40296(7) 0.0366(6) Uani 1 1 d . . . . .
C81 C 0.3118(2) 0.9054(2) 0.33664(6) 0.0442(8) Uani 1 1 d . . . . .
H81 H 0.328875 0.842857 0.330478 0.053 Uiso 1 1 calc R U . . .
C82 C 0.2788(2) 0.5977(3) 0.26291(7) 0.0558(10) Uani 1 1 d . . . . .
H82A H 0.259291 0.542712 0.251365 0.084 Uiso 1 1 calc R U . . .
H82B H 0.344121 0.609816 0.261158 0.084 Uiso 1 1 calc R U . . .
H82C H 0.241210 0.649242 0.254648 0.084 Uiso 1 1 calc R U . . .
C83 C 0.78681(19) 0.7670(2) 0.51445(6) 0.0417(7) Uani 1 1 d . . . . .
H83 H 0.735995 0.808090 0.519423 0.050 Uiso 1 1 calc R U . . .
C84 C 0.27492(18) 0.5974(2) 0.37458(7) 0.0413(7) Uani 1 1 d . . . . .
H84 H 0.245448 0.539875 0.371960 0.050 Uiso 1 1 calc R U . . .
C85 C 0.4035(3) 0.3636(2) 0.31323(8) 0.0543(10) Uani 1 1 d . . . . .
C86 C 0.8520(2) 0.7526(3) 0.54416(6) 0.0512(9) Uani 1 1 d . . . . .
H86A H 0.902444 0.711860 0.540215 0.077 Uiso 1 1 calc R U . . .
H86B H 0.817335 0.725594 0.559682 0.077 Uiso 1 1 calc R U . . .
H86C H 0.877614 0.811164 0.551539 0.077 Uiso 1 1 calc R U . . .
C87 C 0.4495(2) 0.3830(2) 0.34156(8) 0.0468(8) Uani 1 1 d . . . . .
H87 H 0.489900 0.338587 0.351430 0.056 Uiso 1 1 calc R U . . .
B1 B 0.64208(15) 0.79296(15) 0.39375(5) 0.0149(4) Uani 1 1 d . . . . .
C90 C 0.2083(2) 0.9046(3) 0.34183(8) 0.0658(12) Uani 1 1 d . . . . .
H90A H 0.187978 0.966755 0.345333 0.099 Uiso 1 1 calc R U . . .
H90B H 0.200268 0.867067 0.359696 0.099 Uiso 1 1 calc R U . . .
H90C H 0.171316 0.879487 0.323731 0.099 Uiso 1 1 calc R U . . .
C92 C 0.7420(2) 0.6781(3) 0.50289(8) 0.0600(10) Uani 1 1 d . . . . .
H92A H 0.706136 0.688029 0.482889 0.090 Uiso 1 1 calc R U . . .
H92B H 0.700754 0.656428 0.517407 0.090 Uiso 1 1 calc R U . . .
H92C H 0.790099 0.632662 0.500954 0.090 Uiso 1 1 calc R U . . .
C93 C 0.7999(3) 1.2436(3) 0.24295(9) 0.0663(12) Uani 1 1 d . . . . .
H93A H 0.838209 1.193661 0.236851 0.100 Uiso 1 1 calc R U . . .
H93B H 0.839459 1.289448 0.254052 0.100 Uiso 1 1 calc R U . . .
H93C H 0.765972 1.271137 0.224689 0.100 Uiso 1 1 calc R U . . .
C94 C 0.4356(3) 0.4337(3) 0.41259(8) 0.0590(10) Uani 1 1 d . . . . .
H94A H 0.374176 0.461256 0.412288 0.089 Uiso 1 1 calc R U . . .
H94B H 0.470207 0.441553 0.432898 0.089 Uiso 1 1 calc R U . . .
H94C H 0.428927 0.368836 0.407923 0.089 Uiso 1 1 calc R U . . .
C95 C 0.3254(3) 0.9702(3) 0.31036(8) 0.0685(12) Uani 1 1 d . . . . .
H95A H 0.299036 0.943156 0.290936 0.103 Uiso 1 1 calc R U . . .
H95B H 0.391678 0.981083 0.309903 0.103 Uiso 1 1 calc R U . . .
H95C H 0.294297 1.027936 0.313429 0.103 Uiso 1 1 calc R U . . .
C96 C 0.1639(2) 0.5575(4) 0.29936(10) 0.0762(14) Uani 1 1 d . . . . .
H96A H 0.122714 0.605925 0.290652 0.114 Uiso 1 1 calc R U . . .
H96B H 0.155582 0.548928 0.320938 0.114 Uiso 1 1 calc R U . . .
H96C H 0.149037 0.500915 0.288150 0.114 Uiso 1 1 calc R U . . .
C1_1 C 0.5402(5) 1.1667(6) 0.43400(17) 0.0346(14) Uani 0.582(10) 1 d D U P A 1
H1A_1 H 0.590192 1.139271 0.424070 0.052 Uiso 0.582(10) 1 calc R U P A 1
H1B_1 H 0.539548 1.140310 0.454410 0.052 Uiso 0.582(10) 1 calc R U P A 1
H1C_1 H 0.550113 1.232383 0.435839 0.052 Uiso 0.582(10) 1 calc R U P A 1
C2_1 C 0.4474(4) 1.1482(5) 0.41480(15) 0.0242(12) Uani 0.582(10) 1 d D U P A 1
H2_1 H 0.444880 1.187868 0.396276 0.029 Uiso 0.582(10) 1 calc R U P A 1
C3_1 C 0.3671(3) 1.1774(3) 0.43251(14) 0.0358(16) Uani 0.582(10) 1 d D U P A 1
H3A_1 H 0.376204 1.240616 0.439175 0.054 Uiso 0.582(10) 1 calc R U P A 1
H3B_1 H 0.365671 1.138234 0.450431 0.054 Uiso 0.582(10) 1 calc R U P A 1
H3C_1 H 0.308503 1.172008 0.419192 0.054 Uiso 0.582(10) 1 calc R U P A 1
C1_2 C 0.3359(5) 1.1859(5) 0.4069(3) 0.057(3) Uani 0.418(10) 1 d D U P A 2
H1A_2 H 0.343050 1.251282 0.410619 0.086 Uiso 0.418(10) 1 calc R U P A 2
H1B_2 H 0.311141 1.157377 0.424358 0.086 Uiso 0.418(10) 1 calc R U P A 2
H1C_2 H 0.293123 1.175738 0.388323 0.086 Uiso 0.418(10) 1 calc R U P A 2
C2_2 C 0.4301(6) 1.1443(7) 0.4030(3) 0.036(2) Uani 0.418(10) 1 d D U P A 2
H2_2 H 0.450215 1.166118 0.383344 0.043 Uiso 0.418(10) 1 calc R U P A 2
C3_2 C 0.5029(8) 1.1701(8) 0.4292(3) 0.048(3) Uani 0.418(10) 1 d D U P A 2
H3A_2 H 0.562222 1.142638 0.425925 0.072 Uiso 0.418(10) 1 calc R U P A 2
H3B_2 H 0.483937 1.148153 0.448503 0.072 Uiso 0.418(10) 1 calc R U P A 2
H3C_2 H 0.509380 1.236352 0.429983 0.072 Uiso 0.418(10) 1 calc R U P A 2
C1_3 C 0.4417(13) 0.2793(15) 0.2663(3) 0.060(3) Uani 0.676(6) 1 d D U P B 1
H1A_3 H 0.445176 0.219592 0.256643 0.090 Uiso 0.676(6) 1 calc R U P B 1
H1B_3 H 0.500954 0.310805 0.266233 0.090 Uiso 0.676(6) 1 calc R U P B 1
H1C_3 H 0.392502 0.315165 0.254795 0.090 Uiso 0.676(6) 1 calc R U P B 1
C2_3 C 0.4204(4) 0.2673(3) 0.29920(12) 0.0357(11) Uani 0.676(6) 1 d D U P B 1
H2_3 H 0.359104 0.235826 0.297599 0.043 Uiso 0.676(6) 1 calc R U P B 1
C3_3 C 0.4884(4) 0.2023(3) 0.31657(11) 0.0561(12) Uani 0.676(6) 1 d D U P B 1
H3A_3 H 0.485308 0.143342 0.306210 0.084 Uiso 0.676(6) 1 calc R U P B 1
H3B_3 H 0.472624 0.194792 0.337454 0.084 Uiso 0.676(6) 1 calc R U P B 1
H3C_3 H 0.551181 0.226914 0.317272 0.084 Uiso 0.676(6) 1 calc R U P B 1
C1_4 C 0.455(3) 0.285(3) 0.2691(8) 0.060(3) Uani 0.324(6) 1 d D U P B 2
H1A_4 H 0.449290 0.228776 0.257256 0.090 Uiso 0.324(6) 1 calc R U P B 2
H1B_4 H 0.517074 0.288275 0.280641 0.090 Uiso 0.324(6) 1 calc R U P B 2
H1C_4 H 0.446296 0.337239 0.255223 0.090 Uiso 0.324(6) 1 calc R U P B 2
C2_4 C 0.3824(10) 0.2872(7) 0.2913(3) 0.043(3) Uani 0.324(6) 1 d D U P B 2
H2_4 H 0.318796 0.293291 0.280093 0.052 Uiso 0.324(6) 1 calc R U P B 2
C3_4 C 0.3892(10) 0.2060(6) 0.3115(2) 0.0561(12) Uani 0.324(6) 1 d D U P B 2
H3A_4 H 0.403609 0.152480 0.299785 0.084 Uiso 0.324(6) 1 calc R U P B 2
H3B_4 H 0.330124 0.196748 0.319715 0.084 Uiso 0.324(6) 1 calc R U P B 2
H3C_4 H 0.438328 0.215455 0.328480 0.084 Uiso 0.324(6) 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
Cl1 B1 1.804(2) . ?
Ge1 C9 1.975(2) . ?
Ge1 C23 1.987(2) . ?
Ge1 C22 1.9902(19) . ?
Ge1 C3 2.0064(19) . ?
O1 C4 1.390(2) . ?
O1 C19 1.391(2) . ?
Ge2 N1 1.8455(16) . ?
Ge2 N2 1.8721(18) . ?
Ge2 C16 1.963(2) . ?
Ge2 C46 1.984(2) . ?
N2 C69 1.373(3) . ?
N2 C20 1.429(3) . ?
N1 B1 1.402(3) . ?
N1 C12 1.437(3) . ?
C3 C12 1.496(3) . ?
C3 C21 1.520(3) . ?
C3 H3 1.0000 . ?
C4 C25 1.403(3) . ?
C4 C16 1.404(3) . ?
C5 C18 1.536(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C18 1.532(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C31 1.518(3) . ?
C7 C47 1.526(3) . ?
C7 C59 1.534(3) . ?
C7 H7 1.0000 . ?
C8 C21 1.330(3) . ?
C8 C22 1.521(3) . ?
C8 H8 0.9500 . ?
C9 C26 1.406(3) . ?
C9 C19 1.409(3) . ?
C10 C13 1.541(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C28 1.395(3) . ?
C11 C19 1.397(3) . ?
C11 C34 1.521(3) . ?
C12 C20 1.361(3) . ?
C13 C49 1.520(3) . ?
C13 C53 1.546(3) . ?
C13 H13 1.0000 . ?
C14 C32 1.386(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C25 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C32 1.400(3) . ?
C17 C28 1.387(3) . ?
C17 C26 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C51 1.518(3) . ?
C18 H18 1.0000 . ?
C20 C38 1.448(3) . ?
C21 H21 0.9500 . ?
C22 B1 1.558(3) . ?
C22 H22 1.0000 . ?
C23 C43 1.416(3) . ?
C23 C33 1.420(3) . ?
C24 C35 1.382(3) . ?
C24 C43 1.401(3) . ?
C24 H24 0.9500 . ?
C25 C34 1.517(3) . ?
C26 H26 0.9500 . ?
C27 C34 1.554(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 C44 1.387(3) . ?
C29 C51 1.395(3) . ?
C29 H29 0.9500 . ?
C30 C35 1.385(3) . ?
C30 C33 1.404(3) . ?
C30 H30 0.9500 . ?
C31 C71 1.402(3) . ?
C31 C68 1.411(3) . ?
C32 H32 0.9500 . ?
C33 C61 1.513(3) . ?
C34 C55 1.534(3) . ?
C35 H35 0.9500 . ?
C36 C52 1.522(4) . ?
C36 C44 1.526(3) . ?
C36 C93 1.533(4) . ?
C36 H36 1.0000 . ?
C37 C48 1.525(4) . ?
C37 C77 1.532(3) . ?
C37 C57 1.540(3) . ?
C37 H37 1.0000 . ?
C38 C45 1.349(3) . ?
C38 H38 0.9500 . ?
C39 C64 1.409(4) . ?
C39 C67 1.414(4) . ?
C39 C74 1.516(5) . ?
C40 C63 1.389(4) . ?
C40 C48 1.397(3) . ?
C40 H40 0.9500 . ?
C41 C72 1.381(4) . ?
C41 C62 1.403(3) . ?
C41 H41 0.9500 . ?
C42 C80 1.383(4) . ?
C42 C49 1.402(3) . ?
C42 H42 0.9500 . ?
C43 C68 1.502(3) . ?
C44 C50 1.389(3) . ?
C45 C75 1.444(4) . ?
C45 H45 0.9500 . ?
C46 C56 1.408(3) . ?
C46 C62 1.430(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C68 1.419(3) . ?
C49 C54 1.415(3) . ?
C50 C70 1.396(3) . ?
C50 H50 0.9500 . ?
C51 C61 1.405(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C58 1.407(3) . ?
C54 C62 1.511(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C84 1.408(3) . ?
C56 C67 1.514(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C66 1.400(4) . ?
C58 C81 1.532(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C79 1.516(4) . ?
C60 C73 1.529(4) . ?
C60 C94 1.547(4) . ?
C60 H60 1.0000 . ?
C61 C70 1.418(3) . ?
C63 C71 1.383(4) . ?
C63 C83 1.514(3) . ?
C64 C85 1.394(6) . ?
C64 H64 0.9500 . ?
C65 C78 1.528(4) . ?
C65 C76 1.530(4) . ?
C65 C70 1.534(3) . ?
C65 H65 1.0000 . ?
C66 C80 1.377(5) . ?
C66 H66 0.9500 . ?
C67 C79 1.404(4) . ?
C69 C75 1.343(4) . ?
C69 H69 0.9500 . ?
C71 H71 0.9500 . ?
C72 C84 1.367(4) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C82 1.538(4) . ?
C74 C96 1.548(4) . ?
C74 H74 1.0000 . ?
C75 H75 0.9500 . ?
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 C87 1.401(4) . ?
C80 C2_2 1.439(11) . ?
C80 C2_1 1.598(7) . ?
C81 C95 1.531(4) . ?
C81 C90 1.549(4) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C92 1.523(5) . ?
C83 C86 1.537(4) . ?
C83 H83 1.0000 . ?
C84 H84 0.9500 . ?
C85 C87 1.374(5) . ?
C85 C2_4 1.491(13) . ?
C85 C2_3 1.577(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 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 . ?
C1_1 C2_1 1.530(7) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.541(7) . ?
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 1.530(10) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.518(10) . ?
C2_2 H2_2 1.0000 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C1_3 C2_3 1.529(10) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C3_3 1.517(7) . ?
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 1.524(15) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C3_4 1.488(11) . ?
C2_4 H2_4 1.0000 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 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 Ge1 C23 101.66(8) . . ?
C9 Ge1 C22 117.86(8) . . ?
C23 Ge1 C22 114.77(8) . . ?
C9 Ge1 C3 123.11(8) . . ?
C23 Ge1 C3 114.63(8) . . ?
C22 Ge1 C3 85.37(8) . . ?
C4 O1 C19 116.95(15) . . ?
N1 Ge2 N2 88.53(8) . . ?
N1 Ge2 C16 108.50(8) . . ?
N2 Ge2 C16 103.35(8) . . ?
N1 Ge2 C46 115.37(8) . . ?
N2 Ge2 C46 113.64(8) . . ?
C16 Ge2 C46 121.89(9) . . ?
C69 N2 C20 120.23(19) . . ?
C69 N2 Ge2 129.03(17) . . ?
C20 N2 Ge2 108.53(13) . . ?
B1 N1 C12 125.10(17) . . ?
B1 N1 Ge2 122.68(14) . . ?
C12 N1 Ge2 109.43(12) . . ?
C12 C3 C21 108.21(17) . . ?
C12 C3 Ge1 111.35(13) . . ?
C21 C3 Ge1 96.36(13) . . ?
C12 C3 H3 113.2 . . ?
C21 C3 H3 113.2 . . ?
Ge1 C3 H3 113.2 . . ?
O1 C4 C25 119.27(18) . . ?
O1 C4 C16 118.83(17) . . ?
C25 C4 C16 121.90(18) . . ?
C18 C5 H5A 109.5 . . ?
C18 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C18 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C18 C6 H6A 109.5 . . ?
C18 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C18 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C31 C7 C47 113.2(2) . . ?
C31 C7 C59 109.19(18) . . ?
C47 C7 C59 110.1(2) . . ?
C31 C7 H7 108.1 . . ?
C47 C7 H7 108.1 . . ?
C59 C7 H7 108.1 . . ?
C21 C8 C22 117.64(18) . . ?
C21 C8 H8 121.2 . . ?
C22 C8 H8 121.2 . . ?
C26 C9 C19 115.94(18) . . ?
C26 C9 Ge1 117.58(15) . . ?
C19 C9 Ge1 126.38(15) . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C28 C11 C19 118.29(19) . . ?
C28 C11 C34 123.98(18) . . ?
C19 C11 C34 117.55(18) . . ?
C20 C12 N1 115.14(18) . . ?
C20 C12 C3 126.83(18) . . ?
N1 C12 C3 117.99(16) . . ?
C49 C13 C10 113.68(19) . . ?
C49 C13 C53 110.0(2) . . ?
C10 C13 C53 107.43(19) . . ?
C49 C13 H13 108.5 . . ?
C10 C13 H13 108.5 . . ?
C53 C13 H13 108.5 . . ?
C32 C14 C15 119.7(2) . . ?
C32 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C25 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C25 C15 H15 119.7 . . ?
C32 C16 C4 116.62(18) . . ?
C32 C16 Ge2 118.23(16) . . ?
C4 C16 Ge2 124.92(15) . . ?
C28 C17 C26 120.02(19) . . ?
C28 C17 H17 120.0 . . ?
C26 C17 H17 120.0 . . ?
C51 C18 C6 111.05(18) . . ?
C51 C18 C5 110.87(18) . . ?
C6 C18 C5 111.46(18) . . ?
C51 C18 H18 107.8 . . ?
C6 C18 H18 107.8 . . ?
C5 C18 H18 107.8 . . ?
O1 C19 C11 119.44(17) . . ?
O1 C19 C9 117.47(17) . . ?
C11 C19 C9 123.01(18) . . ?
C12 C20 N2 115.87(18) . . ?
C12 C20 C38 127.7(2) . . ?
N2 C20 C38 116.47(18) . . ?
C8 C21 C3 116.32(19) . . ?
C8 C21 H21 121.8 . . ?
C3 C21 H21 121.8 . . ?
C8 C22 B1 107.01(16) . . ?
C8 C22 Ge1 96.15(13) . . ?
B1 C22 Ge1 104.76(13) . . ?
C8 C22 H22 115.6 . . ?
B1 C22 H22 115.6 . . ?
Ge1 C22 H22 115.6 . . ?
C43 C23 C33 118.60(18) . . ?
C43 C23 Ge1 118.87(15) . . ?
C33 C23 Ge1 120.53(14) . . ?
C35 C24 C43 120.9(2) . . ?
C35 C24 H24 119.6 . . ?
C43 C24 H24 119.6 . . ?
C15 C25 C4 118.5(2) . . ?
C15 C25 C34 124.11(19) . . ?
C4 C25 C34 117.29(18) . . ?
C17 C26 C9 122.1(2) . . ?
C17 C26 H26 119.0 . . ?
C9 C26 H26 119.0 . . ?
C34 C27 H27A 109.5 . . ?
C34 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C34 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C28 C11 120.4(2) . . ?
C17 C28 H28 119.8 . . ?
C11 C28 H28 119.8 . . ?
C44 C29 C51 122.0(2) . . ?
C44 C29 H29 119.0 . . ?
C51 C29 H29 119.0 . . ?
C35 C30 C33 121.2(2) . . ?
C35 C30 H30 119.4 . . ?
C33 C30 H30 119.4 . . ?
C71 C31 C68 118.8(2) . . ?
C71 C31 C7 118.5(2) . . ?
C68 C31 C7 122.6(2) . . ?
C14 C32 C16 121.9(2) . . ?
C14 C32 H32 119.0 . . ?
C16 C32 H32 119.0 . . ?
C30 C33 C23 119.2(2) . . ?
C30 C33 C61 116.30(19) . . ?
C23 C33 C61 124.40(18) . . ?
C25 C34 C11 106.68(17) . . ?
C25 C34 C55 112.61(19) . . ?
C11 C34 C55 112.86(19) . . ?
C25 C34 C27 108.51(18) . . ?
C11 C34 C27 107.29(18) . . ?
C55 C34 C27 108.68(19) . . ?
C24 C35 C30 119.6(2) . . ?
C24 C35 H35 120.2 . . ?
C30 C35 H35 120.2 . . ?
C52 C36 C44 111.3(2) . . ?
C52 C36 C93 110.9(3) . . ?
C44 C36 C93 110.8(2) . . ?
C52 C36 H36 107.9 . . ?
C44 C36 H36 107.9 . . ?
C93 C36 H36 107.9 . . ?
C48 C37 C77 114.5(2) . . ?
C48 C37 C57 110.2(2) . . ?
C77 C37 C57 108.1(2) . . ?
C48 C37 H37 108.0 . . ?
C77 C37 H37 108.0 . . ?
C57 C37 H37 108.0 . . ?
C45 C38 C20 121.2(2) . . ?
C45 C38 H38 119.4 . . ?
C20 C38 H38 119.4 . . ?
C64 C39 C67 117.9(3) . . ?
C64 C39 C74 120.5(3) . . ?
C67 C39 C74 121.6(2) . . ?
C63 C40 C48 122.3(2) . . ?
C63 C40 H40 118.8 . . ?
C48 C40 H40 118.8 . . ?
C72 C41 C62 121.8(2) . . ?
C72 C41 H41 119.1 . . ?
C62 C41 H41 119.1 . . ?
C80 C42 C49 122.1(2) . . ?
C80 C42 H42 119.0 . . ?
C49 C42 H42 119.0 . . ?
C24 C43 C23 119.7(2) . . ?
C24 C43 C68 118.79(19) . . ?
C23 C43 C68 121.36(18) . . ?
C29 C44 C50 118.0(2) . . ?
C29 C44 C36 120.3(2) . . ?
C50 C44 C36 121.7(2) . . ?
C38 C45 C75 120.2(2) . . ?
C38 C45 H45 119.9 . . ?
C75 C45 H45 119.9 . . ?
C56 C46 C62 117.68(19) . . ?
C56 C46 Ge2 122.18(16) . . ?
C62 C46 Ge2 120.13(16) . . ?
C7 C47 H47A 109.5 . . ?
C7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 C68 118.5(2) . . ?
C40 C48 C37 120.4(2) . . ?
C68 C48 C37 121.0(2) . . ?
C42 C49 C54 119.2(2) . . ?
C42 C49 C13 116.7(2) . . ?
C54 C49 C13 123.9(2) . . ?
C44 C50 C70 122.3(2) . . ?
C44 C50 H50 118.9 . . ?
C70 C50 H50 118.9 . . ?
C29 C51 C61 119.5(2) . . ?
C29 C51 C18 117.31(19) . . ?
C61 C51 C18 123.17(19) . . ?
C36 C52 H52A 109.5 . . ?
C36 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C36 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C13 C53 H53A 109.5 . . ?
C13 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C13 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C58 C54 C49 119.0(2) . . ?
C58 C54 C62 119.3(2) . . ?
C49 C54 C62 120.46(19) . . ?
C34 C55 H55A 109.5 . . ?
C34 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C34 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C84 C56 C46 120.2(2) . . ?
C84 C56 C67 111.2(2) . . ?
C46 C56 C67 128.7(2) . . ?
C37 C57 H57A 109.5 . . ?
C37 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C37 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C66 C58 C54 119.0(2) . . ?
C66 C58 C81 119.8(2) . . ?
C54 C58 C81 120.6(3) . . ?
C7 C59 H59A 109.5 . . ?
C7 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C7 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C79 C60 C73 113.4(2) . . ?
C79 C60 C94 110.9(2) . . ?
C73 C60 C94 109.7(3) . . ?
C79 C60 H60 107.5 . . ?
C73 C60 H60 107.5 . . ?
C94 C60 H60 107.5 . . ?
C51 C61 C70 119.3(2) . . ?
C51 C61 C33 121.18(19) . . ?
C70 C61 C33 119.17(19) . . ?
C41 C62 C46 119.6(2) . . ?
C41 C62 C54 112.27(19) . . ?
C46 C62 C54 128.05(19) . . ?
C71 C63 C40 118.2(2) . . ?
C71 C63 C83 121.3(3) . . ?
C40 C63 C83 120.5(3) . . ?
C85 C64 C39 122.9(3) . . ?
C85 C64 H64 118.5 . . ?
C39 C64 H64 118.5 . . ?
C78 C65 C76 109.0(2) . . ?
C78 C65 C70 111.5(2) . . ?
C76 C65 C70 113.8(2) . . ?
C78 C65 H65 107.4 . . ?
C76 C65 H65 107.4 . . ?
C70 C65 H65 107.4 . . ?
C80 C66 C58 122.7(2) . . ?
C80 C66 H66 118.6 . . ?
C58 C66 H66 118.6 . . ?
C79 C67 C39 119.8(2) . . ?
C79 C67 C56 119.7(2) . . ?
C39 C67 C56 119.5(3) . . ?
C31 C68 C48 119.6(2) . . ?
C31 C68 C43 121.5(2) . . ?
C48 C68 C43 118.9(2) . . ?
C75 C69 N2 122.9(2) . . ?
C75 C69 H69 118.5 . . ?
N2 C69 H69 118.5 . . ?
C50 C70 C61 118.8(2) . . ?
C50 C70 C65 119.6(2) . . ?
C61 C70 C65 121.5(2) . . ?
C63 C71 C31 122.1(3) . . ?
C63 C71 H71 118.9 . . ?
C31 C71 H71 118.9 . . ?
C84 C72 C41 118.9(2) . . ?
C84 C72 H72 120.6 . . ?
C41 C72 H72 120.6 . . ?
C60 C73 H73A 109.5 . . ?
C60 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C60 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C39 C74 C82 113.6(3) . . ?
C39 C74 C96 110.5(3) . . ?
C82 C74 C96 109.5(3) . . ?
C39 C74 H74 107.7 . . ?
C82 C74 H74 107.7 . . ?
C96 C74 H74 107.7 . . ?
C69 C75 C45 118.8(2) . . ?
C69 C75 H75 120.6 . . ?
C45 C75 H75 120.6 . . ?
C65 C76 H76A 109.5 . . ?
C65 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C65 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C37 C77 H77A 109.5 . . ?
C37 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C37 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C65 C78 H78A 109.5 . . ?
C65 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C65 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C87 C79 C67 119.4(3) . . ?
C87 C79 C60 119.4(3) . . ?
C67 C79 C60 121.1(2) . . ?
C66 C80 C42 117.9(2) . . ?
C66 C80 C2_2 107.1(5) . . ?
C42 C80 C2_2 134.7(5) . . ?
C66 C80 C2_1 127.1(3) . . ?
C42 C80 C2_1 114.8(3) . . ?
C95 C81 C58 113.9(3) . . ?
C95 C81 C90 109.3(3) . . ?
C58 C81 C90 109.2(2) . . ?
C95 C81 H81 108.1 . . ?
C58 C81 H81 108.1 . . ?
C90 C81 H81 108.1 . . ?
C74 C82 H82A 109.5 . . ?
C74 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C74 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C63 C83 C92 113.0(3) . . ?
C63 C83 C86 110.8(2) . . ?
C92 C83 C86 111.3(3) . . ?
C63 C83 H83 107.1 . . ?
C92 C83 H83 107.1 . . ?
C86 C83 H83 107.1 . . ?
C72 C84 C56 121.9(2) . . ?
C72 C84 H84 119.1 . . ?
C56 C84 H84 119.1 . . ?
C87 C85 C64 117.5(3) . . ?
C87 C85 C2_4 141.8(6) . . ?
C64 C85 C2_4 100.1(6) . . ?
C87 C85 C2_3 117.5(4) . . ?
C64 C85 C2_3 125.1(4) . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 C79 122.5(4) . . ?
C85 C87 H87 118.7 . . ?
C79 C87 H87 118.7 . . ?
N1 B1 C22 122.88(18) . . ?
N1 B1 Cl1 116.19(15) . . ?
C22 B1 Cl1 120.93(15) . . ?
C81 C90 H90A 109.5 . . ?
C81 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C81 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C83 C92 H92A 109.5 . . ?
C83 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C83 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C36 C93 H93A 109.5 . . ?
C36 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C36 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C60 C94 H94A 109.5 . . ?
C60 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C60 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C81 C95 H95A 109.5 . . ?
C81 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C81 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C74 C96 H96A 109.5 . . ?
C74 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C74 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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_1 110.0(5) . . ?
C1_1 C2_1 C80 117.0(5) . . ?
C3_1 C2_1 C80 108.3(4) . . ?
C1_1 C2_1 H2_1 107.0 . . ?
C3_1 C2_1 H2_1 107.0 . . ?
C80 C2_1 H2_1 107.0 . . ?
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 . . ?
C80 C2_2 C3_2 105.2(8) . . ?
C80 C2_2 C1_2 112.8(7) . . ?
C3_2 C2_2 C1_2 111.6(9) . . ?
C80 C2_2 H2_2 109.1 . . ?
C3_2 C2_2 H2_2 109.1 . . ?
C1_2 C2_2 H2_2 109.1 . . ?
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 . . ?
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 . . ?
C3_3 C2_3 C1_3 111.0(7) . . ?
C3_3 C2_3 C85 119.5(4) . . ?
C1_3 C2_3 C85 109.0(9) . . ?
C3_3 C2_3 H2_3 105.4 . . ?
C1_3 C2_3 H2_3 105.4 . . ?
C85 C2_3 H2_3 105.4 . . ?
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_4 C2_4 C85 102.9(8) . . ?
C3_4 C2_4 C1_4 111.5(15) . . ?
C85 C2_4 C1_4 109(2) . . ?
C3_4 C2_4 H2_4 111.1 . . ?
C85 C2_4 H2_4 111.1 . . ?
C1_4 C2_4 H2_4 111.1 . . ?
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 . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.086




####################################################################### 
# 
# 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_RK344_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2420522'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2025-01-30 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;

_vrf_PLAT910_RK344_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: Reflections effected by the beamstop were omitted
;

_vrf_PLAT230_RK344_0m_a          
;
PROBLEM: Hirshfeld Test Diff for    Ge1      --Cl1      
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            'C211 H260 B2 Cl2 Ge4 N8 O2'
_chemical_formula_weight         3323.24

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'
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'
N N 0.0061 0.0033 '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                   22.2383(5)
_cell_length_b                   13.1321(3)
_cell_length_c                   31.4611(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.3240(10)
_cell_angle_gamma                90
_cell_volume                     9172.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9429
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      26.64

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             3540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    0.735
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_T_max  0.7458
_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            221629
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18739
_reflns_number_gt                14708
_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)+(0.0348P)²+9.5877P] 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         18739
_refine_ls_number_parameters     1153
_refine_ls_number_restraints     726
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.011
_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 0.27118(2) 0.69812(2) 0.43651(2) 0.01278(6) Uani 1 1 d . . . . .
Cl1 Cl 0.33665(3) 0.59497(5) 0.40607(2) 0.02516(13) Uani 1 1 d . . . . .
N2 N 0.26874(8) 0.64558(13) 0.56500(5) 0.0139(4) Uani 1 1 d . . . . .
N3 N 0.20028(8) 0.74096(13) 0.51748(5) 0.0129(4) Uani 1 1 d . . . . .
N4 N 0.19523(8) 0.78308(13) 0.47767(5) 0.0145(4) Uani 1 1 d . . . . .
O1 O 0.30316(6) 0.86552(11) 0.51982(4) 0.0147(3) Uani 1 1 d . . . . .
N1 N 0.26482(8) 0.61677(13) 0.48415(5) 0.0146(4) Uani 1 1 d . . . . .
B1 B 0.24546(11) 0.66218(18) 0.52211(8) 0.0135(5) Uani 1 1 d . . . . .
Ge2 Ge 0.24659(2) 0.75643(2) 0.59805(2) 0.01183(6) Uani 1 1 d . . . . .
C7 C 0.35753(10) 0.56227(16) 0.67939(7) 0.0156(4) Uani 1 1 d . . . . .
C8 C 0.38819(10) 0.47337(17) 0.66982(7) 0.0171(5) Uani 1 1 d . . . . .
H8 H 0.429217 0.469073 0.677192 0.021 Uiso 1 1 calc R U . . .
C9 C 0.36996(10) 0.98206(16) 0.55941(7) 0.0162(5) Uani 1 1 d . . . . .
C10 C 0.19557(10) 0.80976(17) 0.72361(7) 0.0190(5) Uani 1 1 d . . . . .
H10 H 0.173985 0.860324 0.736739 0.023 Uiso 1 1 calc R U . . .
C11 C 0.39337(10) 0.64917(17) 0.70069(7) 0.0178(5) Uani 1 1 d . . . . .
H11 H 0.366281 0.707750 0.702242 0.021 Uiso 1 1 calc R U . . .
C12 C 0.37417(10) 0.96582(17) 0.48255(7) 0.0169(5) Uani 1 1 d . . . . .
C13 C 0.11096(11) 0.73518(18) 0.32665(7) 0.0223(5) Uani 1 1 d . . . . .
H13 H 0.077819 0.747490 0.307955 0.027 Uiso 1 1 calc R U . . .
C14 C 0.31239(10) 0.85372(16) 0.59620(7) 0.0146(4) Uani 1 1 d . . . . .
C15 C 0.35954(10) 0.39067(17) 0.64960(7) 0.0184(5) Uani 1 1 d . . . . .
C16 C 0.44603(11) 0.68131(18) 0.67449(8) 0.0231(5) Uani 1 1 d . . . . .
H16A H 0.431321 0.696975 0.645944 0.035 Uiso 1 1 calc R U . . .
H16B H 0.474677 0.626716 0.673928 0.035 Uiso 1 1 calc R U . . .
H16C H 0.465119 0.740412 0.687146 0.035 Uiso 1 1 calc R U . . .
C17 C 0.32926(9) 0.90066(16) 0.55865(7) 0.0145(4) Uani 1 1 d . . . . .
C18 C 0.32734(10) 0.60374(17) 0.57237(7) 0.0165(5) Uani 1 1 d . . . . .
H18 H 0.351928 0.632910 0.593983 0.020 Uiso 1 1 calc R U . . .
C19 C 0.34282(10) 0.88312(16) 0.63429(7) 0.0170(5) Uani 1 1 d . . . . .
H19 H 0.332572 0.852985 0.659625 0.020 Uiso 1 1 calc R U . . .
C20 C 0.16287(10) 0.79096(18) 0.32453(7) 0.0207(5) Uani 1 1 d . . . . .
H20 H 0.165216 0.839169 0.303037 0.025 Uiso 1 1 calc R U . . .
C21 C 0.06002(10) 1.00811(17) 0.62243(7) 0.0182(5) Uani 1 1 d . . . . .
C22 C 0.37440(10) 1.04297(17) 0.51893(7) 0.0188(5) Uani 1 1 d . . . . .
C23 C 0.10994(10) 0.55094(18) 0.44792(7) 0.0198(5) Uani 1 1 d . . . . .
C24 C 0.14991(10) 0.55182(17) 0.41470(7) 0.0170(5) Uani 1 1 d . . . . .
C25 C 0.23116(9) 0.73454(16) 0.65870(6) 0.0136(4) Uani 1 1 d . . . . .
C26 C 0.22101(11) 1.00151(18) 0.36893(7) 0.0216(5) Uani 1 1 d . . . . .
H26 H 0.194147 0.951039 0.380757 0.026 Uiso 1 1 calc R U . . .
C27 C 0.35023(11) 0.52657(17) 0.55114(7) 0.0201(5) Uani 1 1 d . . . . .
H27 H 0.388964 0.505623 0.559810 0.024 Uiso 1 1 calc R U . . .
C28 C 0.41004(10) 0.97811(18) 0.44809(7) 0.0211(5) Uani 1 1 d . . . . .
H28 H 0.436777 1.032491 0.447567 0.025 Uiso 1 1 calc R U . . .
C29 C 0.16680(11) 0.37187(18) 0.42510(8) 0.0246(5) Uani 1 1 d . . . . .
H29 H 0.184471 0.311261 0.416976 0.030 Uiso 1 1 calc R U . . .
C30 C 0.15973(11) 0.93784(18) 0.50835(7) 0.0217(5) Uani 1 1 d . . . . .
H30 H 0.146917 1.004497 0.503580 0.026 Uiso 1 1 calc R U . . .
C31 C 0.38798(10) 0.95617(17) 0.63531(7) 0.0206(5) Uani 1 1 d . . . . .
H31 H 0.409890 0.970932 0.660635 0.025 Uiso 1 1 calc R U . . .
C32 C 0.17389(10) 0.87416(17) 0.47275(7) 0.0176(5) Uani 1 1 d . . . . .
H32 H 0.167402 0.899717 0.445295 0.021 Uiso 1 1 calc R U . . .
C33 C 0.22727(11) 0.73838(17) 0.74838(7) 0.0200(5) Uani 1 1 d . . . . .
H33 H 0.228361 0.742153 0.777932 0.024 Uiso 1 1 calc R U . . .
C34 C 0.20860(10) 0.70832(16) 0.38800(6) 0.0135(4) Uani 1 1 d . . . . .
C35 C 0.19552(10) 0.80697(16) 0.67921(7) 0.0155(4) Uani 1 1 d . . . . .
C36 C 0.15110(10) 0.87758(16) 0.65653(7) 0.0158(4) Uani 1 1 d . . . . .
C37 C 0.26067(10) 0.65823(16) 0.68415(7) 0.0147(4) Uani 1 1 d . . . . .
C38 C 0.17649(10) 0.46019(17) 0.40178(7) 0.0200(5) Uani 1 1 d . . . . .
C39 C 0.16219(10) 0.98270(17) 0.65318(7) 0.0168(5) Uani 1 1 d . . . . .
C40 C 0.29828(10) 0.39976(17) 0.63896(7) 0.0183(5) Uani 1 1 d . . . . .
H40 H 0.278471 0.345307 0.625432 0.022 Uiso 1 1 calc R U . . .
C41 C 0.10937(10) 0.66043(18) 0.35727(7) 0.0195(5) Uani 1 1 d . . . . .
H41 H 0.075545 0.618887 0.357693 0.023 Uiso 1 1 calc R U . . .
C42 C 0.33471(9) 0.88271(16) 0.48306(7) 0.0144(4) Uani 1 1 d . . . . .
C43 C 0.39996(10) 1.00668(17) 0.59821(7) 0.0204(5) Uani 1 1 d . . . . .
H43 H 0.428675 1.058241 0.599132 0.024 Uiso 1 1 calc R U . . .
C44 C 0.36454(10) 0.83181(18) 0.41487(7) 0.0186(5) Uani 1 1 d . . . . .
H44 H 0.361854 0.787569 0.391755 0.022 Uiso 1 1 calc R U . . .
C45 C 0.11608(10) 1.04576(17) 0.63617(7) 0.0189(5) Uani 1 1 d . . . . .
H45 H 0.123286 1.115274 0.634010 0.023 Uiso 1 1 calc R U . . .
C46 C 0.40603(10) 0.90977(18) 0.41471(7) 0.0218(5) Uani 1 1 d . . . . .
H46 H 0.431158 0.916296 0.392247 0.026 Uiso 1 1 calc R U . . .
C47 C 0.39415(11) 0.29441(18) 0.64028(7) 0.0226(5) Uani 1 1 d . . . . .
H47 H 0.367525 0.250722 0.622309 0.027 Uiso 1 1 calc R U . . .
C48 C 0.16494(10) 0.90159(17) 0.54779(7) 0.0193(5) Uani 1 1 d . . . . .
H48 H 0.159489 0.945095 0.570574 0.023 Uiso 1 1 calc R U . . .
C49 C 0.19758(10) 0.48991(17) 0.63669(7) 0.0192(5) Uani 1 1 d . . . . .
H49 H 0.186706 0.561461 0.631820 0.023 Uiso 1 1 calc R U . . .
C50 C 0.25725(10) 0.66149(17) 0.72837(7) 0.0181(5) Uani 1 1 d . . . . .
H50 H 0.275729 0.610273 0.744831 0.022 Uiso 1 1 calc R U . . .
C51 C 0.29531(10) 0.56904(16) 0.66833(6) 0.0148(4) Uani 1 1 d . . . . .
C52 C 0.26604(10) 0.83764(17) 0.34013(7) 0.0173(5) Uani 1 1 d . . . . .
C53 C 0.17940(10) 0.79222(16) 0.55616(7) 0.0144(4) Uani 1 1 d . . . . .
H2 H 0.1424(11) 0.7570(19) 0.5648(8) 0.022 Uiso 1 1 d . U . . .
C54 C 0.09328(10) 0.83831(17) 0.64444(7) 0.0164(5) Uani 1 1 d . . . . .
C55 C 0.22177(11) 1.03003(18) 0.66903(8) 0.0221(5) Uani 1 1 d . . . . .
H55 H 0.250360 0.974415 0.675131 0.027 Uiso 1 1 calc R U . . .
C56 C 0.01212(11) 1.07937(18) 0.60277(8) 0.0241(5) Uani 1 1 d . . . . .
H56 H 0.022852 1.148834 0.611699 0.029 Uiso 1 1 calc R U . . .
C57 C 0.08960(11) 0.19423(18) 0.45915(8) 0.0275(6) Uani 1 1 d . . . . .
H57A H 0.051102 0.219828 0.448690 0.041 Uiso 1 1 calc R U . . .
H57B H 0.083937 0.134824 0.476249 0.041 Uiso 1 1 calc R U . . .
H57C H 0.113096 0.176722 0.435567 0.041 Uiso 1 1 calc R U . . .
C58 C 0.04969(10) 0.90416(17) 0.62678(7) 0.0191(5) Uani 1 1 d . . . . .
H58 H 0.012357 0.877859 0.617563 0.023 Uiso 1 1 calc R U . . .
C59 C 0.06240(12) 0.6560(2) 0.50509(8) 0.0295(6) Uani 1 1 d . . . . .
H59A H 0.049900 0.724600 0.510279 0.044 Uiso 1 1 calc R U . . .
H59B H 0.099941 0.642819 0.520738 0.044 Uiso 1 1 calc R U . . .
H59C H 0.032356 0.609484 0.514121 0.044 Uiso 1 1 calc R U . . .
C60 C 0.32031(11) 0.47182(17) 0.51561(7) 0.0217(5) Uani 1 1 d . . . . .
H60 H 0.327445 0.402194 0.513911 0.026 Uiso 1 1 calc R U . . .
C61 C 0.13138(11) 0.37199(19) 0.46020(8) 0.0255(5) Uani 1 1 d . . . . .
C62 C 0.07036(11) 0.64160(19) 0.45749(8) 0.0243(5) Uani 1 1 d . . . . .
H62 H 0.089228 0.703137 0.446723 0.029 Uiso 1 1 calc R U . . .
C63 C 0.26771(10) 0.94423(17) 0.34488(7) 0.0197(5) Uani 1 1 d . . . . .
C64 C 0.32627(10) 0.81577(16) 0.44798(7) 0.0154(4) Uani 1 1 d . . . . .
C65 C 0.15658(10) 0.64479(16) 0.38763(7) 0.0155(4) Uani 1 1 d . . . . .
C66 C 0.42978(12) 1.11274(19) 0.52018(8) 0.0275(6) Uani 1 1 d . . . . .
H66A H 0.465699 1.072157 0.522942 0.041 Uiso 1 1 calc R U . . .
H66B H 0.428643 1.158113 0.544048 0.041 Uiso 1 1 calc R U . . .
H66C H 0.429662 1.151630 0.494339 0.041 Uiso 1 1 calc R U . . .
C67 C 0.31287(11) 0.99930(19) 0.32593(8) 0.0265(6) Uani 1 1 d . . . . .
H67 H 0.314774 1.069440 0.329879 0.032 Uiso 1 1 calc R U . . .
C68 C 0.31771(11) 1.11001(18) 0.51331(8) 0.0242(5) Uani 1 1 d . . . . .
H68A H 0.318756 1.147752 0.487227 0.036 Uiso 1 1 calc R U . . .
H68B H 0.316544 1.156451 0.536808 0.036 Uiso 1 1 calc R U . . .
H68C H 0.282488 1.067627 0.512374 0.036 Uiso 1 1 calc R U . . .
C69 C 0.28372(11) 0.51287(16) 0.48542(7) 0.0185(5) Uani 1 1 d . . . . .
H69 H 0.269288 0.470625 0.463401 0.022 Uiso 1 1 calc R U . . .
C70 C 0.41548(11) 0.62175(19) 0.74638(7) 0.0259(5) Uani 1 1 d . . . . .
H70A H 0.440378 0.562074 0.745991 0.039 Uiso 1 1 calc R U . . .
H70B H 0.381479 0.608610 0.763024 0.039 Uiso 1 1 calc R U . . .
H70C H 0.438412 0.677404 0.758701 0.039 Uiso 1 1 calc R U . . .
C71 C 0.18250(12) 1.07097(19) 0.33906(8) 0.0284(5) Uani 1 1 d . . . . .
H71A H 0.208087 1.118395 0.325511 0.043 Uiso 1 1 calc R U . . .
H71B H 0.154216 1.107593 0.355201 0.043 Uiso 1 1 calc R U . . .
H71C H 0.161094 1.030379 0.317793 0.043 Uiso 1 1 calc R U . . .
C72 C 0.07628(11) 0.72860(17) 0.65440(7) 0.0211(4) Uani 1 1 d . . . . .
H72 H 0.113661 0.689170 0.657838 0.025 Uiso 1 1 calc R U . . .
C73 C 0.26518(10) 0.48637(16) 0.64758(7) 0.0157(4) Uani 1 1 d . . . . .
C74 C 0.20916(11) 0.45417(18) 0.36039(8) 0.0249(5) Uani 1 1 d . . . . .
H74 H 0.226129 0.521544 0.355072 0.030 Uiso 1 1 calc R U . . .
C75 C 0.45044(13) 0.3157(2) 0.61597(10) 0.0362(7) Uani 1 1 d . . . . .
H75A H 0.469982 0.252558 0.609969 0.054 Uiso 1 1 calc R U . . .
H75B H 0.477554 0.358076 0.632961 0.054 Uiso 1 1 calc R U . . .
H75C H 0.439100 0.349821 0.589735 0.054 Uiso 1 1 calc R U . . .
C76 C 0.10305(11) 0.46121(19) 0.47056(7) 0.0236(5) Uani 1 1 d . . . . .
H76 H 0.078475 0.461373 0.493491 0.028 Uiso 1 1 calc R U . . .
C77 C 0.21473(13) 1.0885(2) 0.71071(9) 0.0346(6) Uani 1 1 d . . . . .
H77A H 0.253277 1.113861 0.721180 0.052 Uiso 1 1 calc R U . . .
H77B H 0.198985 1.043652 0.731456 0.052 Uiso 1 1 calc R U . . .
H77C H 0.187528 1.144480 0.705564 0.052 Uiso 1 1 calc R U . . .
C78 C 0.30806(11) 0.78963(18) 0.31476(7) 0.0207(5) Uani 1 1 d . . . . .
C79 C 0.25004(13) 1.06257(19) 0.40613(8) 0.0314(6) Uani 1 1 d . . . . .
H79A H 0.275195 1.114864 0.395357 0.047 Uiso 1 1 calc R U . . .
H79B H 0.273989 1.017986 0.424411 0.047 Uiso 1 1 calc R U . . .
H79C H 0.219135 1.093158 0.421971 0.047 Uiso 1 1 calc R U . . .
C80 C 0.26063(12) 0.3776(2) 0.36179(9) 0.0327(6) Uani 1 1 d . . . . .
H80A H 0.244555 0.309744 0.362272 0.049 Uiso 1 1 calc R U . . .
H80B H 0.286337 0.388738 0.386928 0.049 Uiso 1 1 calc R U . . .
H80C H 0.283458 0.385864 0.337037 0.049 Uiso 1 1 calc R U . . .
C81 C 0.21242(10) 0.77798(16) 0.35353(7) 0.0157(4) Uani 1 1 d . . . . .
C82 C 0.17798(11) 0.4314(2) 0.59623(8) 0.0289(6) Uani 1 1 d . . . . .
H82A H 0.136758 0.447325 0.588142 0.043 Uiso 1 1 calc R U . . .
H82B H 0.181830 0.359617 0.601438 0.043 Uiso 1 1 calc R U . . .
H82C H 0.203031 0.450575 0.573712 0.043 Uiso 1 1 calc R U . . .
C83 C 0.35494(11) 0.9527(2) 0.30142(8) 0.0286(6) Uani 1 1 d . . . . .
C84 C 0.12250(12) 0.27596(19) 0.48616(9) 0.0303(6) Uani 1 1 d . . . . .
H84 H 0.096486 0.294029 0.509101 0.036 Uiso 1 1 calc R U . . .
C85 C 0.24835(12) 1.09884(19) 0.63569(9) 0.0316(6) Uani 1 1 d . . . . .
H85A H 0.253269 1.060620 0.610118 0.047 Uiso 1 1 calc R U . . .
H85B H 0.286804 1.124011 0.646461 0.047 Uiso 1 1 calc R U . . .
H85C H 0.221672 1.155098 0.629574 0.047 Uiso 1 1 calc R U . . .
C86 C -0.05062(12) 1.0577(2) 0.61702(9) 0.0341(6) Uani 1 1 d . . . . .
H86A H -0.077479 1.111006 0.607151 0.051 Uiso 1 1 calc R U . . .
H86B H -0.049532 1.054626 0.647542 0.051 Uiso 1 1 calc R U . . .
H86C H -0.064552 0.993774 0.605388 0.051 Uiso 1 1 calc R U . . .
C87 C 0.41068(14) 0.2361(2) 0.68148(9) 0.0360(7) Uani 1 1 d . . . . .
H87A H 0.430898 0.174009 0.674848 0.054 Uiso 1 1 calc R U . . .
H87B H 0.374701 0.220549 0.695631 0.054 Uiso 1 1 calc R U . . .
H87C H 0.436804 0.277237 0.699767 0.054 Uiso 1 1 calc R U . . .
C88 C 0.00773(11) 0.6304(2) 0.43469(8) 0.0302(6) Uani 1 1 d . . . . .
H88A H 0.011403 0.632242 0.404450 0.045 Uiso 1 1 calc R U . . .
H88B H -0.017654 0.685204 0.442931 0.045 Uiso 1 1 calc R U . . .
H88C H -0.009687 0.566605 0.442455 0.045 Uiso 1 1 calc R U . . .
C89 C 0.35185(11) 0.8484(2) 0.29668(8) 0.0256(5) Uani 1 1 d . . . . .
H89 H 0.380191 0.816102 0.280754 0.031 Uiso 1 1 calc R U . . .
C90 C 0.16343(13) 0.4297(2) 0.32351(8) 0.0365(7) Uani 1 1 d . . . . .
H90A H 0.182938 0.432706 0.297105 0.055 Uiso 1 1 calc R U . . .
H90B H 0.131249 0.478509 0.323039 0.055 Uiso 1 1 calc R U . . .
H90C H 0.147442 0.362628 0.327271 0.055 Uiso 1 1 calc R U . . .
C91 C 0.03592(13) 0.67676(19) 0.62003(8) 0.0310(6) Uani 1 1 d . . . . .
H91A H 0.053356 0.683958 0.592981 0.047 Uiso 1 1 calc R U . . .
H91B H -0.003191 0.707916 0.618782 0.047 Uiso 1 1 calc R U . . .
H91C H 0.032203 0.605782 0.626687 0.047 Uiso 1 1 calc R U . . .
C92 C 0.16272(12) 0.4527(2) 0.67426(9) 0.0336(6) Uani 1 1 d . . . . .
H92A H 0.120256 0.457993 0.667190 0.050 Uiso 1 1 calc R U . . .
H92B H 0.173113 0.493741 0.698836 0.050 Uiso 1 1 calc R U . . .
H92C H 0.172920 0.382923 0.680300 0.050 Uiso 1 1 calc R U . . .
C94 C 0.36669(13) 0.6258(2) 0.30221(9) 0.0402(6) Uani 1 1 d . . . . .
H94A H 0.362141 0.553154 0.303092 0.060 Uiso 1 1 calc R U . . .
H94B H 0.392513 0.647619 0.325990 0.060 Uiso 1 1 calc R U . . .
H94C H 0.384157 0.644946 0.276182 0.060 Uiso 1 1 calc R U . . .
C95 C 0.18116(13) 0.2387(2) 0.50677(9) 0.0369(7) Uani 1 1 d . . . . .
H95A H 0.206260 0.213572 0.485284 0.055 Uiso 1 1 calc R U . . .
H95B H 0.173439 0.185018 0.526418 0.055 Uiso 1 1 calc R U . . .
H95C H 0.201217 0.293891 0.521769 0.055 Uiso 1 1 calc R U . . .
C96 C 0.30497(12) 0.67632(19) 0.30440(8) 0.0268(6) Uani 1 1 d . . . . .
H96 H 0.284259 0.642785 0.327231 0.032 Uiso 1 1 calc R U . . .
C97 C 0.04601(15) 0.7256(2) 0.69689(9) 0.0434(8) Uani 1 1 d . . . . .
H97A H 0.009250 0.764002 0.694501 0.065 Uiso 1 1 calc R U . . .
H97B H 0.072563 0.754552 0.718805 0.065 Uiso 1 1 calc R U . . .
H97C H 0.037252 0.656253 0.703997 0.065 Uiso 1 1 calc R U . . .
C98 C 0.01253(14) 1.0754(2) 0.55441(8) 0.0397(7) Uani 1 1 d . . . . .
H98A H 0.004872 1.006979 0.544857 0.059 Uiso 1 1 calc R U . . .
H98B H 0.051154 1.097101 0.545674 0.059 Uiso 1 1 calc R U . . .
H98C H -0.018171 1.119748 0.542218 0.059 Uiso 1 1 calc R U . . .
C99 C 0.26723(14) 0.6580(2) 0.26268(9) 0.0377(6) Uani 1 1 d . . . . .
H99A H 0.285118 0.693291 0.239872 0.057 Uiso 1 1 calc R U . . .
H99B H 0.227047 0.682750 0.265497 0.057 Uiso 1 1 calc R U . . .
H99C H 0.265926 0.586330 0.256583 0.057 Uiso 1 1 calc R U . . .
C1_1 C 0.4535(2) 0.6628(4) 0.48550(17) 0.0438(15) Uani 0.636(7) 1 d D U P A 1
H1A_1 H 0.451634 0.722424 0.467836 0.066 Uiso 0.636(7) 1 calc R U P A 1
H1B_1 H 0.413811 0.646070 0.493759 0.066 Uiso 0.636(7) 1 calc R U P A 1
H1C_1 H 0.469314 0.606896 0.469928 0.066 Uiso 0.636(7) 1 calc R U P A 1
C2_1 C 0.4939(2) 0.6830(4) 0.52461(18) 0.0318(13) Uani 0.636(7) 1 d D U P A 1
C3_1 C 0.5466(3) 0.6285(5) 0.5326(2) 0.0386(19) Uani 0.636(7) 1 d D U P A 1
H3_1 H 0.556650 0.576625 0.514220 0.046 Uiso 0.636(7) 1 calc R U P A 1
C4_1 C 0.5842(3) 0.6508(6) 0.5678(2) 0.055(2) Uani 0.636(7) 1 d D U P A 1
H4_1 H 0.619761 0.614278 0.572637 0.065 Uiso 0.636(7) 1 calc R U P A 1
C5_1 C 0.5699(3) 0.7265(5) 0.5958(2) 0.0504(16) Uani 0.636(7) 1 d D U P A 1
H5_1 H 0.595558 0.741110 0.619358 0.061 Uiso 0.636(7) 1 calc R U P A 1
C6_1 C 0.5169(3) 0.7804(4) 0.5885(2) 0.0434(14) Uani 0.636(7) 1 d D U P A 1
H6_1 H 0.506718 0.831735 0.607141 0.052 Uiso 0.636(7) 1 calc R U P A 1
C7_1 C 0.4794(4) 0.7578(7) 0.5535(3) 0.0353(17) Uani 0.636(7) 1 d D U P A 1
H7_1 H 0.443437 0.793519 0.549046 0.042 Uiso 0.636(7) 1 calc R U P A 1
C1_2 C 0.5833(5) 0.7507(9) 0.6181(3) 0.060(3) Uani 0.364(7) 1 d D U P A 2
H1A_2 H 0.604453 0.692609 0.629889 0.090 Uiso 0.364(7) 1 calc R U P A 2
H1B_2 H 0.557151 0.777511 0.638575 0.090 Uiso 0.364(7) 1 calc R U P A 2
H1C_2 H 0.611794 0.802038 0.610960 0.090 Uiso 0.364(7) 1 calc R U P A 2
C2_2 C 0.5466(4) 0.7195(6) 0.5787(3) 0.032(2) Uani 0.364(7) 1 d D U P A 2
C3_2 C 0.5660(5) 0.6444(8) 0.5518(3) 0.033(3) Uani 0.364(7) 1 d D U P A 2
H3_2 H 0.602016 0.610878 0.558865 0.040 Uiso 0.364(7) 1 calc R U P A 2
C4_2 C 0.5332(5) 0.6180(9) 0.5151(3) 0.035(3) Uani 0.364(7) 1 d D U P A 2
H4_2 H 0.547874 0.568920 0.497040 0.042 Uiso 0.364(7) 1 calc R U P A 2
C5_2 C 0.4788(4) 0.6644(7) 0.5051(4) 0.038(2) Uani 0.364(7) 1 d D U P A 2
H5_2 H 0.456185 0.646216 0.480508 0.046 Uiso 0.364(7) 1 calc R U P A 2
C6_2 C 0.4581(4) 0.7375(7) 0.5317(3) 0.037(2) Uani 0.364(7) 1 d D U P A 2
H6_2 H 0.421012 0.768207 0.525258 0.045 Uiso 0.364(7) 1 calc R U P A 2
C7_2 C 0.4920(6) 0.7662(12) 0.5682(4) 0.031(3) Uani 0.364(7) 1 d D U P A 2
H7_2 H 0.477959 0.817035 0.585675 0.037 Uiso 0.364(7) 1 calc R U P A 2
C1_3 C 0.0261(3) 0.9743(5) 0.2406(2) 0.059(2) Uani 0.5 1 d D U P B -1
H1A_3 H 0.066777 0.980904 0.232379 0.089 Uiso 0.5 1 calc R U P B -1
H1B_3 H 0.021618 1.010357 0.266809 0.089 Uiso 0.5 1 calc R U P B -1
H1C_3 H -0.000962 1.002464 0.218786 0.089 Uiso 0.5 1 calc R U P B -1
C2_3 C 0.0115(2) 0.8630(4) 0.2467(3) 0.029(2) Uani 0.5 1 d D U P B -1
C3_3 C 0.0410(3) 0.7881(6) 0.2249(3) 0.0319(19) Uani 0.5 1 d D U P B -1
H3_3 H 0.069923 0.806841 0.206181 0.038 Uiso 0.5 1 calc R U P B -1
C4_3 C 0.0282(5) 0.6860(6) 0.2305(3) 0.034(2) Uani 0.5 1 d D U P B -1
H4_3 H 0.047958 0.636736 0.215300 0.041 Uiso 0.5 1 calc R U P B -1
C5_3 C -0.0138(5) 0.6576(6) 0.2587(3) 0.034(3) Uani 0.5 1 d D U P B -1
H5_3 H -0.021650 0.589084 0.263298 0.041 Uiso 0.5 1 calc R U P B -1
C6_3 C -0.0442(4) 0.7316(6) 0.2799(3) 0.0328(18) Uani 0.5 1 d D U P B -1
H6_3 H -0.073593 0.712845 0.298289 0.039 Uiso 0.5 1 calc R U P B -1
C7_3 C -0.0313(4) 0.8333(6) 0.2742(3) 0.0300(18) Uani 0.5 1 d D U P B -1
H7_3 H -0.051740 0.882366 0.289036 0.036 Uiso 0.5 1 calc R U P B -1
C1_4 C 0.4546(2) 1.0401(5) 0.30846(16) 0.0402(6) Uani 0.649(7) 1 d D U P C 1
H1A_4 H 0.472877 0.982041 0.322545 0.060 Uiso 0.649(7) 1 calc R U P C 1
H1B_4 H 0.438109 1.084141 0.329166 0.060 Uiso 0.649(7) 1 calc R U P C 1
H1C_4 H 0.484458 1.076401 0.293612 0.060 Uiso 0.649(7) 1 calc R U P C 1
C2_4 C 0.40356(19) 1.0040(3) 0.27619(15) 0.0211(4) Uani 0.649(7) 1 d D U P C 1
H2_4 H 0.418626 0.958787 0.254443 0.025 Uiso 0.649(7) 1 calc R U P C 1
C3_4 C 0.3789(2) 1.1060(4) 0.25681(17) 0.0377(6) Uani 0.649(7) 1 d D U P C 1
H3A_4 H 0.408280 1.135193 0.239211 0.057 Uiso 0.649(7) 1 calc R U P C 1
H3B_4 H 0.370930 1.152500 0.279346 0.057 Uiso 0.649(7) 1 calc R U P C 1
H3C_4 H 0.342357 1.093197 0.239918 0.057 Uiso 0.649(7) 1 calc R U P C 1
C1_5 C 0.4640(4) 1.0020(7) 0.2973(3) 0.0314(6) Uani 0.351(7) 1 d D U P C 2
H1A_5 H 0.470742 0.934066 0.287398 0.047 Uiso 0.351(7) 1 calc R U P C 2
H1B_5 H 0.471201 1.004344 0.327694 0.047 Uiso 0.351(7) 1 calc R U P C 2
H1C_5 H 0.491025 1.048023 0.284293 0.047 Uiso 0.351(7) 1 calc R U P C 2
C2_5 C 0.4006(3) 1.0325(7) 0.2858(3) 0.0221(5) Uani 0.351(7) 1 d D U P C 2
H2_5 H 0.394970 1.089480 0.305310 0.027 Uiso 0.351(7) 1 calc R U P C 2
C3_5 C 0.3762(4) 1.0743(7) 0.2451(3) 0.0284(5) Uani 0.351(7) 1 d D U P C 2
H3A_5 H 0.407588 1.109125 0.231195 0.043 Uiso 0.351(7) 1 calc R U P C 2
H3B_5 H 0.344342 1.121299 0.250172 0.043 Uiso 0.351(7) 1 calc R U P C 2
H3C_5 H 0.360764 1.019903 0.227236 0.043 Uiso 0.351(7) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.8527(17) . ?
Ge1 C64 1.992(2) . ?
Ge1 C34 2.010(2) . ?
Ge1 Cl1 2.2436(6) . ?
N2 C18 1.421(3) . ?
N2 B1 1.434(3) . ?
N2 Ge2 1.8715(18) . ?
N3 N4 1.368(2) . ?
N3 B1 1.443(3) . ?
N3 C53 1.488(3) . ?
N4 C32 1.293(3) . ?
O1 C17 1.400(2) . ?
O1 C42 1.405(3) . ?
N1 B1 1.424(3) . ?
N1 C69 1.427(3) . ?
Ge2 C14 1.946(2) . ?
Ge2 C25 1.979(2) . ?
Ge2 C53 1.991(2) . ?
C7 C8 1.394(3) . ?
C7 C51 1.410(3) . ?
C7 C11 1.525(3) . ?
C8 C15 1.394(3) . ?
C8 H8 0.9300 . ?
C9 C43 1.395(3) . ?
C9 C17 1.400(3) . ?
C9 C22 1.512(3) . ?
C10 C33 1.385(3) . ?
C10 C35 1.397(3) . ?
C10 H10 0.9300 . ?
C11 C16 1.530(3) . ?
C11 C70 1.535(3) . ?
C11 H11 0.9800 . ?
C12 C28 1.392(3) . ?
C12 C42 1.401(3) . ?
C12 C22 1.528(3) . ?
C13 C20 1.372(3) . ?
C13 C41 1.377(3) . ?
C13 H13 0.9300 . ?
C14 C19 1.396(3) . ?
C14 C17 1.403(3) . ?
C15 C40 1.389(3) . ?
C15 C47 1.517(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 C27 1.331(3) . ?
C18 H18 0.9300 . ?
C19 C31 1.388(3) . ?
C19 H19 0.9300 . ?
C20 C81 1.400(3) . ?
C20 H20 0.9300 . ?
C21 C45 1.387(3) . ?
C21 C58 1.392(3) . ?
C21 C56 1.522(3) . ?
C22 C66 1.534(3) . ?
C22 C68 1.539(3) . ?
C23 C76 1.390(3) . ?
C23 C24 1.411(3) . ?
C23 C62 1.521(3) . ?
C24 C38 1.411(3) . ?
C24 C65 1.501(3) . ?
C25 C35 1.417(3) . ?
C25 C37 1.419(3) . ?
C26 C63 1.519(3) . ?
C26 C79 1.530(3) . ?
C26 C71 1.535(3) . ?
C26 H26 0.9800 . ?
C27 C60 1.457(3) . ?
C27 H27 0.9300 . ?
C28 C46 1.380(3) . ?
C28 H28 0.9300 . ?
C29 C61 1.393(4) . ?
C29 C38 1.396(3) . ?
C29 H29 0.9300 . ?
C30 C48 1.328(3) . ?
C30 C32 1.447(3) . ?
C30 H30 0.9300 . ?
C31 C43 1.382(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C50 1.382(3) . ?
C33 H33 0.9300 . ?
C34 C81 1.425(3) . ?
C34 C65 1.426(3) . ?
C35 C36 1.504(3) . ?
C36 C39 1.407(3) . ?
C36 C54 1.417(3) . ?
C37 C50 1.398(3) . ?
C37 C51 1.502(3) . ?
C38 C74 1.530(3) . ?
C39 C45 1.400(3) . ?
C39 C55 1.521(3) . ?
C40 C73 1.390(3) . ?
C40 H40 0.9300 . ?
C41 C65 1.393(3) . ?
C41 H41 0.9300 . ?
C42 C64 1.415(3) . ?
C43 H43 0.9300 . ?
C44 C46 1.378(3) . ?
C44 C64 1.399(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C75 1.530(4) . ?
C47 C87 1.532(3) . ?
C47 H47 0.9800 . ?
C48 C53 1.492(3) . ?
C48 H48 0.9300 . ?
C49 C73 1.523(3) . ?
C49 C82 1.528(3) . ?
C49 C92 1.531(3) . ?
C49 H49 0.9800 . ?
C50 H50 0.9300 . ?
C51 C73 1.415(3) . ?
C52 C63 1.408(3) . ?
C52 C78 1.412(3) . ?
C52 C81 1.507(3) . ?
C53 H2 1.00(3) . ?
C54 C58 1.390(3) . ?
C54 C72 1.526(3) . ?
C55 C85 1.529(3) . ?
C55 C77 1.535(3) . ?
C55 H55 0.9800 . ?
C56 C86 1.517(4) . ?
C56 C98 1.523(4) . ?
C56 H56 0.9800 . ?
C57 C84 1.529(4) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9300 . ?
C59 C62 1.530(3) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C69 1.329(3) . ?
C60 H60 0.9300 . ?
C61 C76 1.378(4) . ?
C61 C84 1.521(3) . ?
C62 C88 1.536(3) . ?
C62 H62 0.9800 . ?
C63 C67 1.399(3) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C83 1.389(4) . ?
C67 H67 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C91 1.525(3) . ?
C72 C97 1.532(4) . ?
C72 H72 0.9800 . ?
C74 C80 1.523(3) . ?
C74 C90 1.532(4) . ?
C74 H74 0.9800 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C89 1.390(3) . ?
C78 C96 1.524(3) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C89 1.379(4) . ?
C83 C2_4 1.534(5) . ?
C83 C2_5 1.559(9) . ?
C84 C95 1.504(4) . ?
C84 H84 0.9800 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89 0.9300 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C94 C96 1.530(4) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 C99 1.535(4) . ?
C96 H96 0.9800 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C1_1 C2_1 1.504(7) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C2_1 C3_1 1.383(7) . ?
C2_1 C7_1 1.389(8) . ?
C3_1 C4_1 1.379(7) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.378(8) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.382(7) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.375(7) . ?
C6_1 H6_1 0.9300 . ?
C7_1 H7_1 0.9300 . ?
C1_2 C2_2 1.501(10) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C2_2 C7_2 1.383(11) . ?
C2_2 C3_2 1.383(10) . ?
C3_2 C4_2 1.374(10) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.375(11) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.371(10) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.389(10) . ?
C6_2 H6_2 0.9300 . ?
C7_2 H7_2 0.9300 . ?
C1_3 C2_3 1.512(7) . ?
C1_3 H1A_3 0.9600 . ?
C1_3 H1B_3 0.9600 . ?
C1_3 H1C_3 0.9600 . ?
C2_3 C7_3 1.378(9) . ?
C2_3 C3_3 1.386(8) . ?
C3_3 C4_3 1.385(9) . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.375(9) . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.379(8) . ?
C5_3 H5_3 0.9300 . ?
C6_3 C7_3 1.380(8) . ?
C6_3 H6_3 0.9300 . ?
C7_3 H7_3 0.9300 . ?
C1_4 C2_4 1.553(6) . ?
C1_4 H1A_4 0.9600 . ?
C1_4 H1B_4 0.9600 . ?
C1_4 H1C_4 0.9600 . ?
C2_4 C3_4 1.558(6) . ?
C2_4 H2_4 0.9800 . ?
C3_4 H3A_4 0.9600 . ?
C3_4 H3B_4 0.9600 . ?
C3_4 H3C_4 0.9600 . ?
C1_5 C2_5 1.491(9) . ?
C1_5 H1A_5 0.9600 . ?
C1_5 H1B_5 0.9600 . ?
C1_5 H1C_5 0.9600 . ?
C2_5 C3_5 1.469(9) . ?
C2_5 H2_5 0.9800 . ?
C3_5 H3A_5 0.9600 . ?
C3_5 H3B_5 0.9600 . ?
C3_5 H3C_5 0.9600 . ?

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
N1 Ge1 C64 112.07(8) . . ?
N1 Ge1 C34 124.81(8) . . ?
C64 Ge1 C34 118.52(9) . . ?
N1 Ge1 Cl1 94.53(6) . . ?
C64 Ge1 Cl1 97.93(6) . . ?
C34 Ge1 Cl1 98.86(6) . . ?
C18 N2 B1 119.35(18) . . ?
C18 N2 Ge2 118.59(14) . . ?
B1 N2 Ge2 108.20(14) . . ?
N4 N3 B1 113.71(17) . . ?
N4 N3 C53 123.55(17) . . ?
B1 N3 C53 119.33(17) . . ?
C32 N4 N3 119.61(18) . . ?
C17 O1 C42 117.62(16) . . ?
B1 N1 C69 118.67(18) . . ?
B1 N1 Ge1 118.55(14) . . ?
C69 N1 Ge1 122.53(14) . . ?
N1 B1 N2 128.0(2) . . ?
N1 B1 N3 117.26(19) . . ?
N2 B1 N3 114.54(19) . . ?
N2 Ge2 C14 105.75(8) . . ?
N2 Ge2 C25 119.25(8) . . ?
C14 Ge2 C25 107.27(9) . . ?
N2 Ge2 C53 91.57(8) . . ?
C14 Ge2 C53 111.22(9) . . ?
C25 Ge2 C53 120.48(9) . . ?
C8 C7 C51 119.0(2) . . ?
C8 C7 C11 118.16(19) . . ?
C51 C7 C11 122.81(19) . . ?
C7 C8 C15 122.3(2) . . ?
C7 C8 H8 118.8 . . ?
C15 C8 H8 118.8 . . ?
C43 C9 C17 117.9(2) . . ?
C43 C9 C22 124.3(2) . . ?
C17 C9 C22 117.61(19) . . ?
C33 C10 C35 121.0(2) . . ?
C33 C10 H10 119.5 . . ?
C35 C10 H10 119.5 . . ?
C7 C11 C16 111.50(18) . . ?
C7 C11 C70 111.53(18) . . ?
C16 C11 C70 110.84(19) . . ?
C7 C11 H11 107.6 . . ?
C16 C11 H11 107.6 . . ?
C70 C11 H11 107.6 . . ?
C28 C12 C42 119.1(2) . . ?
C28 C12 C22 121.9(2) . . ?
C42 C12 C22 118.85(19) . . ?
C20 C13 C41 118.0(2) . . ?
C20 C13 H13 121.0 . . ?
C41 C13 H13 121.0 . . ?
C19 C14 C17 117.5(2) . . ?
C19 C14 Ge2 118.93(16) . . ?
C17 C14 Ge2 123.50(16) . . ?
C40 C15 C8 117.3(2) . . ?
C40 C15 C47 121.8(2) . . ?
C8 C15 C47 120.9(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C9 120.10(19) . . ?
O1 C17 C14 118.20(18) . . ?
C9 C17 C14 121.7(2) . . ?
C27 C18 N2 125.9(2) . . ?
C27 C18 H18 117.1 . . ?
N2 C18 H18 117.1 . . ?
C31 C19 C14 121.7(2) . . ?
C31 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C13 C20 C81 122.4(2) . . ?
C13 C20 H20 118.8 . . ?
C81 C20 H20 118.8 . . ?
C45 C21 C58 118.0(2) . . ?
C45 C21 C56 120.2(2) . . ?
C58 C21 C56 121.8(2) . . ?
C9 C22 C12 106.41(18) . . ?
C9 C22 C66 112.72(19) . . ?
C12 C22 C66 112.53(19) . . ?
C9 C22 C68 107.83(19) . . ?
C12 C22 C68 109.01(18) . . ?
C66 C22 C68 108.20(19) . . ?
C76 C23 C24 118.7(2) . . ?
C76 C23 C62 118.7(2) . . ?
C24 C23 C62 122.5(2) . . ?
C38 C24 C23 119.9(2) . . ?
C38 C24 C65 118.27(19) . . ?
C23 C24 C65 121.0(2) . . ?
C35 C25 C37 117.99(19) . . ?
C35 C25 Ge2 118.31(15) . . ?
C37 C25 Ge2 123.10(16) . . ?
C63 C26 C79 111.7(2) . . ?
C63 C26 C71 111.26(19) . . ?
C79 C26 C71 110.6(2) . . ?
C63 C26 H26 107.7 . . ?
C79 C26 H26 107.7 . . ?
C71 C26 H26 107.7 . . ?
C18 C27 C60 126.2(2) . . ?
C18 C27 H27 116.9 . . ?
C60 C27 H27 116.9 . . ?
C46 C28 C12 120.2(2) . . ?
C46 C28 H28 119.9 . . ?
C12 C28 H28 119.9 . . ?
C61 C29 C38 121.8(2) . . ?
C61 C29 H29 119.1 . . ?
C38 C29 H29 119.1 . . ?
C48 C30 C32 120.3(2) . . ?
C48 C30 H30 119.8 . . ?
C32 C30 H30 119.8 . . ?
C43 C31 C19 119.1(2) . . ?
C43 C31 H31 120.4 . . ?
C19 C31 H31 120.4 . . ?
N4 C32 C30 122.5(2) . . ?
N4 C32 H32 118.8 . . ?
C30 C32 H32 118.8 . . ?
C50 C33 C10 118.8(2) . . ?
C50 C33 H33 120.6 . . ?
C10 C33 H33 120.6 . . ?
C81 C34 C65 116.98(19) . . ?
C81 C34 Ge1 123.47(16) . . ?
C65 C34 Ge1 119.54(15) . . ?
C10 C35 C25 120.3(2) . . ?
C10 C35 C36 114.86(19) . . ?
C25 C35 C36 124.54(19) . . ?
C39 C36 C54 119.8(2) . . ?
C39 C36 C35 121.8(2) . . ?
C54 C36 C35 117.63(19) . . ?
C50 C37 C25 119.3(2) . . ?
C50 C37 C51 114.33(19) . . ?
C25 C37 C51 126.34(19) . . ?
C29 C38 C24 118.5(2) . . ?
C29 C38 C74 120.0(2) . . ?
C24 C38 C74 121.1(2) . . ?
C45 C39 C36 118.8(2) . . ?
C45 C39 C55 119.2(2) . . ?
C36 C39 C55 122.0(2) . . ?
C15 C40 C73 123.1(2) . . ?
C15 C40 H40 118.4 . . ?
C73 C40 H40 118.4 . . ?
C13 C41 C65 122.4(2) . . ?
C13 C41 H41 118.8 . . ?
C65 C41 H41 118.8 . . ?
C12 C42 O1 118.53(19) . . ?
C12 C42 C64 122.0(2) . . ?
O1 C42 C64 119.48(18) . . ?
C31 C43 C9 121.5(2) . . ?
C31 C43 H43 119.3 . . ?
C9 C43 H43 119.3 . . ?
C46 C44 C64 123.4(2) . . ?
C46 C44 H44 118.3 . . ?
C64 C44 H44 118.3 . . ?
C21 C45 C39 122.2(2) . . ?
C21 C45 H45 118.9 . . ?
C39 C45 H45 118.9 . . ?
C44 C46 C28 119.6(2) . . ?
C44 C46 H46 120.2 . . ?
C28 C46 H46 120.2 . . ?
C15 C47 C75 112.5(2) . . ?
C15 C47 C87 110.6(2) . . ?
C75 C47 C87 110.6(2) . . ?
C15 C47 H47 107.6 . . ?
C75 C47 H47 107.6 . . ?
C87 C47 H47 107.6 . . ?
C30 C48 C53 121.1(2) . . ?
C30 C48 H48 119.5 . . ?
C53 C48 H48 119.5 . . ?
C73 C49 C82 113.70(19) . . ?
C73 C49 C92 110.74(19) . . ?
C82 C49 C92 110.5(2) . . ?
C73 C49 H49 107.2 . . ?
C82 C49 H49 107.2 . . ?
C92 C49 H49 107.2 . . ?
C33 C50 C37 122.1(2) . . ?
C33 C50 H50 119.0 . . ?
C37 C50 H50 119.0 . . ?
C7 C51 C73 119.8(2) . . ?
C7 C51 C37 118.82(19) . . ?
C73 C51 C37 120.85(19) . . ?
C63 C52 C78 119.3(2) . . ?
C63 C52 C81 120.2(2) . . ?
C78 C52 C81 119.1(2) . . ?
N3 C53 C48 111.43(17) . . ?
N3 C53 Ge2 100.18(13) . . ?
C48 C53 Ge2 119.34(16) . . ?
N3 C53 H2 108.4(14) . . ?
C48 C53 H2 108.8(14) . . ?
Ge2 C53 H2 108.1(14) . . ?
C58 C54 C36 118.8(2) . . ?
C58 C54 C72 119.6(2) . . ?
C36 C54 C72 121.3(2) . . ?
C39 C55 C85 112.4(2) . . ?
C39 C55 C77 110.8(2) . . ?
C85 C55 C77 110.7(2) . . ?
C39 C55 H55 107.6 . . ?
C85 C55 H55 107.6 . . ?
C77 C55 H55 107.6 . . ?
C86 C56 C21 113.5(2) . . ?
C86 C56 C98 110.4(2) . . ?
C21 C56 C98 109.9(2) . . ?
C86 C56 H56 107.6 . . ?
C21 C56 H56 107.6 . . ?
C98 C56 H56 107.6 . . ?
C84 C57 H57A 109.5 . . ?
C84 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C84 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C21 122.3(2) . . ?
C54 C58 H58 118.9 . . ?
C21 C58 H58 118.9 . . ?
C62 C59 H59A 109.5 . . ?
C62 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C62 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C69 C60 C27 125.6(2) . . ?
C69 C60 H60 117.2 . . ?
C27 C60 H60 117.2 . . ?
C76 C61 C29 118.4(2) . . ?
C76 C61 C84 120.1(2) . . ?
C29 C61 C84 121.4(2) . . ?
C23 C62 C59 113.0(2) . . ?
C23 C62 C88 110.6(2) . . ?
C59 C62 C88 108.4(2) . . ?
C23 C62 H62 108.2 . . ?
C59 C62 H62 108.2 . . ?
C88 C62 H62 108.2 . . ?
C67 C63 C52 118.9(2) . . ?
C67 C63 C26 119.0(2) . . ?
C52 C63 C26 122.0(2) . . ?
C44 C64 C42 115.4(2) . . ?
C44 C64 Ge1 112.11(16) . . ?
C42 C64 Ge1 132.49(16) . . ?
C41 C65 C34 119.9(2) . . ?
C41 C65 C24 114.44(19) . . ?
C34 C65 C24 125.33(19) . . ?
C22 C66 H66A 109.5 . . ?
C22 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C22 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C83 C67 C63 122.2(2) . . ?
C83 C67 H67 118.9 . . ?
C63 C67 H67 118.9 . . ?
C22 C68 H68A 109.5 . . ?
C22 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C22 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C60 C69 N1 125.1(2) . . ?
C60 C69 H69 117.5 . . ?
N1 C69 H69 117.5 . . ?
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 . . ?
C26 C71 H71A 109.5 . . ?
C26 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C26 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C91 C72 C54 114.7(2) . . ?
C91 C72 C97 109.7(2) . . ?
C54 C72 C97 109.3(2) . . ?
C91 C72 H72 107.6 . . ?
C54 C72 H72 107.6 . . ?
C97 C72 H72 107.6 . . ?
C40 C73 C51 118.4(2) . . ?
C40 C73 C49 120.5(2) . . ?
C51 C73 C49 121.00(19) . . ?
C80 C74 C38 113.8(2) . . ?
C80 C74 C90 110.4(2) . . ?
C38 C74 C90 109.2(2) . . ?
C80 C74 H74 107.8 . . ?
C38 C74 H74 107.8 . . ?
C90 C74 H74 107.8 . . ?
C47 C75 H75A 109.5 . . ?
C47 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C47 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C61 C76 C23 122.3(2) . . ?
C61 C76 H76 118.9 . . ?
C23 C76 H76 118.9 . . ?
C55 C77 H77A 109.5 . . ?
C55 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C55 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C89 C78 C52 119.1(2) . . ?
C89 C78 C96 118.6(2) . . ?
C52 C78 C96 122.3(2) . . ?
C26 C79 H79A 109.5 . . ?
C26 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C26 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C20 C81 C34 119.6(2) . . ?
C20 C81 C52 111.12(19) . . ?
C34 C81 C52 129.02(19) . . ?
C49 C82 H82A 109.5 . . ?
C49 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C49 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C89 C83 C67 117.8(2) . . ?
C89 C83 C2_4 114.4(3) . . ?
C67 C83 C2_4 127.7(3) . . ?
C89 C83 C2_5 131.5(4) . . ?
C67 C83 C2_5 110.5(4) . . ?
C95 C84 C61 111.4(2) . . ?
C95 C84 C57 112.7(2) . . ?
C61 C84 C57 110.9(2) . . ?
C95 C84 H84 107.2 . . ?
C61 C84 H84 107.2 . . ?
C57 C84 H84 107.2 . . ?
C55 C85 H85A 109.5 . . ?
C55 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C55 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C56 C86 H86A 109.5 . . ?
C56 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C56 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C47 C87 H87A 109.5 . . ?
C47 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C47 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C62 C88 H88A 109.5 . . ?
C62 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C62 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C83 C89 C78 122.6(2) . . ?
C83 C89 H89 118.7 . . ?
C78 C89 H89 118.7 . . ?
C74 C90 H90A 109.5 . . ?
C74 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C74 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C72 C91 H91A 109.5 . . ?
C72 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C72 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C49 C92 H92A 109.5 . . ?
C49 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C49 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C96 C94 H94A 109.5 . . ?
C96 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C96 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C84 C95 H95A 109.5 . . ?
C84 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C84 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C78 C96 C94 113.8(2) . . ?
C78 C96 C99 110.6(2) . . ?
C94 C96 C99 109.9(2) . . ?
C78 C96 H96 107.4 . . ?
C94 C96 H96 107.4 . . ?
C99 C96 H96 107.4 . . ?
C72 C97 H97A 109.5 . . ?
C72 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C72 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C56 C98 H98A 109.5 . . ?
C56 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C56 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 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 . . ?
C3_1 C2_1 C7_1 118.2(5) . . ?
C3_1 C2_1 C1_1 121.1(5) . . ?
C7_1 C2_1 C1_1 120.6(5) . . ?
C4_1 C3_1 C2_1 120.3(6) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C5_1 C4_1 C3_1 120.9(6) . . ?
C5_1 C4_1 H4_1 119.5 . . ?
C3_1 C4_1 H4_1 119.5 . . ?
C4_1 C5_1 C6_1 119.4(6) . . ?
C4_1 C5_1 H5_1 120.3 . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C7_1 C6_1 C5_1 119.6(6) . . ?
C7_1 C6_1 H6_1 120.2 . . ?
C5_1 C6_1 H6_1 120.2 . . ?
C6_1 C7_1 C2_1 121.6(6) . . ?
C6_1 C7_1 H7_1 119.2 . . ?
C2_1 C7_1 H7_1 119.2 . . ?
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 . . ?
C7_2 C2_2 C3_2 118.1(8) . . ?
C7_2 C2_2 C1_2 120.2(9) . . ?
C3_2 C2_2 C1_2 121.7(8) . . ?
C4_2 C3_2 C2_2 121.7(9) . . ?
C4_2 C3_2 H3_2 119.2 . . ?
C2_2 C3_2 H3_2 119.2 . . ?
C3_2 C4_2 C5_2 119.7(9) . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C6_2 C5_2 C4_2 119.6(10) . . ?
C6_2 C5_2 H5_2 120.2 . . ?
C4_2 C5_2 H5_2 120.2 . . ?
C5_2 C6_2 C7_2 120.6(10) . . ?
C5_2 C6_2 H6_2 119.7 . . ?
C7_2 C6_2 H6_2 119.7 . . ?
C2_2 C7_2 C6_2 120.2(10) . . ?
C2_2 C7_2 H7_2 119.9 . . ?
C6_2 C7_2 H7_2 119.9 . . ?
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 . . ?
C7_3 C2_3 C3_3 118.2(5) . . ?
C7_3 C2_3 C1_3 121.0(6) . . ?
C3_3 C2_3 C1_3 120.8(6) . . ?
C4_3 C3_3 C2_3 121.2(6) . . ?
C4_3 C3_3 H3_3 119.4 . . ?
C2_3 C3_3 H3_3 119.4 . . ?
C5_3 C4_3 C3_3 119.8(9) . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C4_3 C5_3 C6_3 119.5(9) . . ?
C4_3 C5_3 H5_3 120.3 . . ?
C6_3 C5_3 H5_3 120.3 . . ?
C5_3 C6_3 C7_3 120.4(9) . . ?
C5_3 C6_3 H6_3 119.8 . . ?
C7_3 C6_3 H6_3 119.8 . . ?
C2_3 C7_3 C6_3 120.9(8) . . ?
C2_3 C7_3 H7_3 119.6 . . ?
C6_3 C7_3 H7_3 119.6 . . ?
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 . . ?
C83 C2_4 C1_4 107.8(3) . . ?
C83 C2_4 C3_4 109.8(4) . . ?
C1_4 C2_4 C3_4 102.8(5) . . ?
C83 C2_4 H2_4 112.0 . . ?
C1_4 C2_4 H2_4 112.0 . . ?
C3_4 C2_4 H2_4 112.0 . . ?
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 . . ?
C3_5 C2_5 C1_5 127.5(8) . . ?
C3_5 C2_5 C83 108.2(6) . . ?
C1_5 C2_5 C83 111.6(6) . . ?
C3_5 C2_5 H2_5 101.9 . . ?
C1_5 C2_5 H2_5 101.9 . . ?
C83 C2_5 H2_5 101.9 . . ?
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 . . ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_RK364_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2420521'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2025-01-30 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;

_vrf_PLAT220_RK364_0m_a          
;
PROBLEM: NonSolvent   Resd 2  C   Ueq(max)/Ueq(min) Range  
RESPONSE: All Atomic sites are assigned correct.
;

_vrf_PLAT934_RK364_0m_a          
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..        
RESPONSE: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..  
Reflections effected by the beamstop were omitted. 
Alert may be caused by low intensity high angle reflections
;

_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            'C96 H126 B Cl Ge2 O2'
_chemical_formula_weight         1503.40

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'
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'
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                   18.6730(4)
_cell_length_b                   21.1109(4)
_cell_length_c                   23.3610(5)
_cell_angle_alpha                106.8640(10)
_cell_angle_beta                 90.2630(10)
_cell_angle_gamma                106.2950(10)
_cell_volume                     8421.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9462
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.14

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             3216
_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    0.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6919
_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            388583
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.394
_diffrn_reflns_theta_max         29.182
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             45311
_reflns_number_gt                37679
_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)+(0.0371P)²+9.9091P] 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         45311
_refine_ls_number_parameters     1977
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.12910(2) 0.75242(2) 0.84588(2) 0.01132(4) Uani 1 1 d . . . . .
Cl2 Cl 0.11401(3) 0.93453(2) 0.99290(2) 0.02779(10) Uani 1 1 d . . . . .
Cl1 Cl 0.37147(3) 0.05331(2) 0.49589(2) 0.02873(10) Uani 1 1 d . . . . .
O4 O 0.14309(6) 0.83070(6) 0.90911(5) 0.0147(2) Uani 1 1 d . . . . .
O3 O 0.33796(7) 0.15412(6) 0.58014(5) 0.0171(2) Uani 1 1 d . . . . .
Ge4 Ge 0.34584(2) 0.23135(2) 0.64297(2) 0.01326(4) Uani 1 1 d . . . . .
O2 O 0.01693(7) 0.78920(6) 0.78343(5) 0.0150(2) Uani 1 1 d . . . . .
O1 O 0.45550(7) 0.19954(6) 0.70985(5) 0.0169(2) Uani 1 1 d . . . . .
C7 C -0.05477(9) 0.82325(8) 0.86247(7) 0.0133(3) Uani 1 1 d . . . . .
C8 C 0.23209(9) 0.67232(8) 0.79750(7) 0.0138(3) Uani 1 1 d . . . . .
C9 C 0.22111(9) 0.72376(8) 0.84845(7) 0.0128(3) Uani 1 1 d . . . . .
C10 C 0.14530(9) 0.79954(9) 0.78410(7) 0.0149(3) Uani 1 1 d . . . . .
C11 C 0.53726(10) 0.17080(9) 0.63776(7) 0.0159(3) Uani 1 1 d . . . . .
C12 C 0.03142(9) 0.79007(9) 0.96786(7) 0.0146(3) Uani 1 1 d . . . . .
H12 H 0.008729 0.809902 1.005002 0.018 Uiso 1 1 calc R U . . .
C13 C 0.03005(9) 0.69534(8) 0.85824(7) 0.0133(3) Uani 1 1 d . . . . .
H130 H 0.006562 0.653993 0.822892 0.016 Uiso 1 1 calc R U . . .
C14 C 0.24034(9) 0.30995(9) 0.68651(7) 0.0155(3) Uani 1 1 d . . . . .
C15 C 0.64489(9) 0.34891(9) 0.70713(7) 0.0153(3) Uani 1 1 d . . . . .
C16 C -0.14711(10) 0.60177(9) 0.77372(8) 0.0184(3) Uani 1 1 d . . . . .
C17 C -0.16751(9) 0.70385(8) 0.96656(7) 0.0129(3) Uani 1 1 d . . . . .
C18 C -0.01676(9) 0.89318(9) 0.79371(8) 0.0160(3) Uani 1 1 d . . . . .
C19 C 0.38583(10) 0.16458(9) 0.72248(7) 0.0167(3) Uani 1 1 d . . . . .
C20 C 0.08685(9) 0.82126(9) 0.76852(7) 0.0157(3) Uani 1 1 d . . . . .
C21 C 0.16933(9) 0.61645(8) 0.75602(7) 0.0146(3) Uani 1 1 d . . . . .
C22 C 0.66114(10) 0.32169(9) 0.75251(8) 0.0164(3) Uani 1 1 d . . . . .
C23 C 0.62230(9) 0.29457(8) 0.59323(7) 0.0139(3) Uani 1 1 d . . . . .
C24 C -0.24421(9) 0.68369(9) 0.97428(8) 0.0157(3) Uani 1 1 d . . . . .
H24 H -0.259406 0.686571 1.013482 0.019 Uiso 1 1 calc R U . . .
C25 C 0.60653(9) 0.40001(9) 0.72052(7) 0.0152(3) Uani 1 1 d . . . . .
C26 C 0.15396(10) 0.61539(9) 0.69652(8) 0.0176(3) Uani 1 1 d . . . . .
C27 C 0.25267(9) 0.25693(9) 0.63770(7) 0.0151(3) Uani 1 1 d . . . . .
C28 C -0.01970(9) 0.83613(8) 0.81324(7) 0.0142(3) Uani 1 1 d . . . . .
C29 C 0.32666(10) 0.18373(9) 0.70436(7) 0.0168(3) Uani 1 1 d . . . . .
C30 C 0.57884(10) 0.41682(9) 0.77656(8) 0.0169(3) Uani 1 1 d . . . . .
H30 H 0.551207 0.449492 0.784962 0.020 Uiso 1 1 calc R U . . .
C31 C 0.45273(10) 0.19868(9) 0.52610(7) 0.0161(3) Uani 1 1 d . . . . .
H31 H 0.478655 0.180252 0.490466 0.019 Uiso 1 1 calc R U . . .
C32 C 0.30433(10) 0.66803(9) 0.78626(8) 0.0174(3) Uani 1 1 d . . . . .
H32 H 0.311136 0.634030 0.751576 0.021 Uiso 1 1 calc R U . . .
C33 C 0.58307(11) 0.12921(9) 0.61347(8) 0.0205(3) Uani 1 1 d . . . . .
H33 H 0.612518 0.138033 0.582024 0.025 Uiso 1 1 calc R U . . .
C34 C 0.36733(10) 0.43951(9) 0.82353(8) 0.0170(3) Uani 1 1 d . . . . .
H34 H 0.382142 0.441911 0.863247 0.020 Uiso 1 1 calc R U . . .
C35 C 0.15384(10) 0.55282(9) 0.83545(8) 0.0170(3) Uani 1 1 d . . . . .
H35 H 0.169863 0.600680 0.864407 0.020 Uiso 1 1 calc R U . . .
C36 C 0.65168(10) 0.29008(8) 0.53683(7) 0.0152(3) Uani 1 1 d . . . . .
C37 C -0.14384(9) 0.70119(8) 0.90850(7) 0.0122(3) Uani 1 1 d . . . . .
C38 C 0.60068(10) 0.43987(9) 0.67639(8) 0.0167(3) Uani 1 1 d . . . . .
H38 H 0.588228 0.405875 0.635165 0.020 Uiso 1 1 calc R U . . .
C39 C 0.49820(9) 0.15630(8) 0.68500(7) 0.0154(3) Uani 1 1 d . . . . .
C40 C 0.44448(9) 0.29167(9) 0.63459(7) 0.0150(3) Uani 1 1 d . . . . .
H40 H 0.464863 0.333258 0.670437 0.018 Uiso 1 1 calc R U . . .
C41 C 0.28358(9) 0.76437(8) 0.89069(7) 0.0145(3) Uani 1 1 d . . . . .
C42 C 0.09433(10) 0.87520(9) 0.74379(8) 0.0186(3) Uani 1 1 d . . . . .
C43 C 0.30109(9) 0.37149(9) 0.72580(7) 0.0148(3) Uani 1 1 d . . . . .
C44 C 0.32131(9) 0.37655(9) 0.78535(8) 0.0160(3) Uani 1 1 d . . . . .
C45 C -0.18058(9) 0.65555(9) 0.79541(7) 0.0157(3) Uani 1 1 d . . . . .
C46 C 0.32751(9) 0.43059(9) 0.70574(8) 0.0160(3) Uani 1 1 d . . . . .
C47 C 0.37935(11) 0.11207(9) 0.74880(8) 0.0194(3) Uani 1 1 d . . . . .
C48 C 0.49783(10) 0.10182(9) 0.70754(8) 0.0176(3) Uani 1 1 d . . . . .
C49 C 0.24113(11) 0.70453(10) 0.98967(8) 0.0218(4) Uani 1 1 d . . . . .
H49 H 0.209917 0.680981 0.950296 0.026 Uiso 1 1 calc R U . . .
C50 C 0.57168(11) 0.18191(10) 0.37769(8) 0.0220(4) Uani 1 1 d . . . . .
H50 H 0.569539 0.137901 0.350619 0.026 Uiso 1 1 calc R U . . .
C51 C -0.27556(9) 0.65235(9) 0.86873(8) 0.0165(3) Uani 1 1 d . . . . .
H51 H -0.312253 0.633506 0.835199 0.020 Uiso 1 1 calc R U . . .
C52 C 0.30575(10) 0.88396(9) 0.96457(8) 0.0194(3) Uani 1 1 d . . . . .
C53 C -0.11704(9) 0.72498(9) 1.02333(7) 0.0143(3) Uani 1 1 d . . . . .
C54 C -0.09146(10) 0.92750(9) 0.87469(8) 0.0201(3) Uani 1 1 d . . . . .
H54 H -0.117047 0.958961 0.895775 0.024 Uiso 1 1 calc R U . . .
C55 C -0.05357(10) 0.93922(9) 0.82583(8) 0.0178(3) Uani 1 1 d . . . . .
H55 H -0.052836 0.978999 0.814306 0.021 Uiso 1 1 calc R U . . .
C56 C 0.60723(10) 0.26491(9) 0.47651(7) 0.0157(3) Uani 1 1 d . . . . .
C57 C -0.13709(10) 0.55721(9) 0.81258(8) 0.0185(3) Uani 1 1 d . . . . .
H57 H -0.112826 0.589017 0.852853 0.022 Uiso 1 1 calc R U . . .
C58 C -0.09225(10) 0.87013(9) 0.89302(8) 0.0177(3) Uani 1 1 d . . . . .
H58 H -0.118376 0.862763 0.926424 0.021 Uiso 1 1 calc R U . . .
C59 C 0.22584(10) 0.88056(10) 0.73984(8) 0.0206(3) Uani 1 1 d . . . . .
H59 H 0.273626 0.899365 0.727734 0.025 Uiso 1 1 calc R U . . .
C60 C 0.37199(10) 0.49210(9) 0.74576(8) 0.0170(3) Uani 1 1 d . . . . .
H60 H 0.389504 0.531435 0.732032 0.020 Uiso 1 1 calc R U . . .
C61 C 0.28965(10) 0.31802(9) 0.81177(8) 0.0186(3) Uani 1 1 d . . . . .
H61 H 0.262741 0.275995 0.778078 0.022 Uiso 1 1 calc R U . . .
C62 C 0.13180(9) 0.55837(9) 0.77462(8) 0.0156(3) Uani 1 1 d . . . . .
C63 C 0.32921(11) 0.91704(9) 0.91504(9) 0.0220(4) Uani 1 1 d . . . . .
H63 H 0.313736 0.879549 0.875748 0.026 Uiso 1 1 calc R U . . .
C64 C 0.59043(10) 0.38721(9) 0.82062(8) 0.0177(3) Uani 1 1 d . . . . .
C65 C 0.09924(10) 0.55889(9) 0.65833(8) 0.0202(3) Uani 1 1 d . . . . .
H65 H 0.088179 0.559193 0.618690 0.024 Uiso 1 1 calc R U . . .
C66 C 0.35517(9) 0.75869(9) 0.87739(8) 0.0177(3) Uani 1 1 d . . . . .
H66 H 0.397152 0.787268 0.905175 0.021 Uiso 1 1 calc R U . . .
C67 C 0.67275(10) 0.33013(8) 0.64604(7) 0.0150(3) Uani 1 1 d . . . . .
C68 C 0.28092(9) 0.81153(9) 0.95249(8) 0.0162(3) Uani 1 1 d . . . . .
C69 C 0.26197(10) 0.78252(9) 0.99979(8) 0.0180(3) Uani 1 1 d . . . . .
C70 C 0.72939(10) 0.31402(9) 0.53457(8) 0.0184(3) Uani 1 1 d . . . . .
H70 H 0.748958 0.309253 0.496592 0.022 Uiso 1 1 calc R U . . .
C71 C 0.30148(10) 0.42978(9) 0.64348(8) 0.0180(3) Uani 1 1 d . . . . .
H71 H 0.288169 0.380791 0.616820 0.022 Uiso 1 1 calc R U . . .
C72 C 0.16580(11) 0.90383(10) 0.72847(8) 0.0221(4) Uani 1 1 d . . . . .
H72 H 0.173669 0.939595 0.710086 0.026 Uiso 1 1 calc R U . . .
C73 C 0.71214(10) 0.27530(9) 0.74433(8) 0.0198(3) Uani 1 1 d . . . . .
H73 H 0.716090 0.256655 0.700306 0.024 Uiso 1 1 calc R U . . .
C74 C -0.19950(9) 0.67218(8) 0.85931(7) 0.0133(3) Uani 1 1 d . . . . .
C75 C 0.19030(10) 0.21076(9) 0.59746(8) 0.0181(3) Uani 1 1 d . . . . .
C76 C 0.21626(10) 0.83003(9) 0.76875(8) 0.0175(3) Uani 1 1 d . . . . .
H76 H 0.257985 0.816221 0.778091 0.021 Uiso 1 1 calc R U . . .
C77 C 0.60485(10) 0.20030(9) 0.43601(8) 0.0177(3) Uani 1 1 d . . . . .
C78 C -0.10526(10) 0.79104(9) 1.06510(8) 0.0175(3) Uani 1 1 d . . . . .
C79 C 0.45056(11) 0.09405(9) 0.76004(8) 0.0203(3) Uani 1 1 d . . . . .
C80 C 0.04795(9) 0.67760(9) 0.91366(8) 0.0169(3) Uani 1 1 d . . . . .
H80 H 0.057507 0.635003 0.911042 0.020 Uiso 1 1 calc R U . . .
C81 C 0.42913(10) 0.30884(9) 0.57800(8) 0.0181(3) Uani 1 1 d . . . . .
H81 H 0.417620 0.350355 0.579615 0.022 Uiso 1 1 calc R U . . .
C82 C 0.35098(11) 0.30024(10) 0.84226(9) 0.0239(4) Uani 1 1 d . . . . .
H82A H 0.329484 0.256356 0.850889 0.036 Uiso 1 1 calc R U . . .
H82B H 0.371900 0.337135 0.879874 0.036 Uiso 1 1 calc R U . . .
H82C H 0.390773 0.295857 0.815515 0.036 Uiso 1 1 calc R U . . .
C83 C 0.16720(10) 0.31043(10) 0.69816(8) 0.0200(3) Uani 1 1 d . . . . .
H83 H 0.159190 0.345650 0.731250 0.024 Uiso 1 1 calc R U . . .
C84 C 0.68366(11) 0.21369(10) 0.76873(9) 0.0230(4) Uani 1 1 d . . . . .
H84A H 0.632216 0.187662 0.751324 0.035 Uiso 1 1 calc R U . . .
H84B H 0.684578 0.230573 0.812556 0.035 Uiso 1 1 calc R U . . .
H84C H 0.715942 0.183389 0.757915 0.035 Uiso 1 1 calc R U . . .
C85 C 0.58564(11) 0.07497(10) 0.63521(9) 0.0233(4) Uani 1 1 d . . . . .
H85 H 0.617106 0.047259 0.618499 0.028 Uiso 1 1 calc R U . . .
C86 C 0.19524(10) 0.16170(10) 0.53726(8) 0.0200(3) Uani 1 1 d . . . . .
C87 C -0.20144(10) 0.68799(9) 0.75574(8) 0.0204(3) Uani 1 1 d . . . . .
C88 C 0.39204(9) 0.49849(9) 0.80542(8) 0.0165(3) Uani 1 1 d . . . . .
C89 C -0.06266(11) 0.80740(10) 1.11946(8) 0.0238(4) Uani 1 1 d . . . . .
H89 H -0.054300 0.852077 1.147588 0.029 Uiso 1 1 calc R U . . .
C90 C 0.30776(11) 0.08181(10) 0.76244(8) 0.0223(4) Uani 1 1 d . . . . .
H90 H 0.300194 0.046374 0.781179 0.027 Uiso 1 1 calc R U . . .
C91 C 0.02526(10) 0.89930(10) 0.73837(8) 0.0199(3) Uani 1 1 d . . . . .
C92 C 0.54276(11) 0.06077(9) 0.68109(8) 0.0217(4) Uani 1 1 d . . . . .
H92 H 0.544176 0.022687 0.694473 0.026 Uiso 1 1 calc R U . . .
C93 C 0.67622(11) 0.49336(10) 0.67695(9) 0.0239(4) Uani 1 1 d . . . . .
H93A H 0.714761 0.469694 0.666356 0.036 Uiso 1 1 calc R U . . .
H93B H 0.690251 0.526923 0.717161 0.036 Uiso 1 1 calc R U . . .
H93C H 0.671813 0.517558 0.647703 0.036 Uiso 1 1 calc R U . . .
C94 C -0.13879(10) 0.84439(9) 1.05271(8) 0.0198(3) Uani 1 1 d . . . . .
H94 H -0.158914 0.827012 1.009476 0.024 Uiso 1 1 calc R U . . .
C95 C -0.21254(10) 0.50990(10) 0.82211(9) 0.0220(3) Uani 1 1 d . . . . .
H95A H -0.237156 0.477637 0.783270 0.033 Uiso 1 1 calc R U . . .
H95B H -0.244720 0.538250 0.840627 0.033 Uiso 1 1 calc R U . . .
H95C H -0.203739 0.483712 0.848502 0.033 Uiso 1 1 calc R U . . .
C96 C 0.57643(10) 0.31038(9) 0.45752(8) 0.0178(3) Uani 1 1 d . . . . .
C97 C 0.07895(10) 0.50306(9) 0.73422(8) 0.0188(3) Uani 1 1 d . . . . .
H97 H 0.054402 0.464061 0.746742 0.023 Uiso 1 1 calc R U . . .
C98 C 0.56019(11) 0.40945(10) 0.88123(8) 0.0205(3) Uani 1 1 d . . . . .
H98 H 0.514141 0.422537 0.874293 0.025 Uiso 1 1 calc R U . . .
C99 C -0.08793(9) 0.67573(9) 1.03745(8) 0.0174(3) Uani 1 1 d . . . . .
C100 C -0.12905(11) 0.58711(10) 0.71421(9) 0.0257(4) Uani 1 1 d . . . . .
H100 H -0.104506 0.552578 0.699582 0.031 Uiso 1 1 calc R U . . .
C101 C 0.36630(10) 0.71266(9) 0.82495(8) 0.0192(3) Uani 1 1 d . . . . .
H101 H 0.415479 0.711586 0.815572 0.023 Uiso 1 1 calc R U . . .
C102 C -0.10413(11) 0.60226(10) 0.99494(8) 0.0212(4) Uani 1 1 d . . . . .
H102 H -0.108640 0.604702 0.953014 0.025 Uiso 1 1 calc R U . . .
C103 C 0.58116(11) 0.38228(10) 0.49900(8) 0.0213(4) Uani 1 1 d . . . . .
H103 H 0.575734 0.378751 0.540624 0.026 Uiso 1 1 calc R U . . .
C104 C 0.63265(10) 0.34103(9) 0.80826(8) 0.0186(3) Uani 1 1 d . . . . .
H104 H 0.642567 0.321923 0.838511 0.022 Uiso 1 1 calc R U . . .
C105 C 0.06044(10) 0.50240(9) 0.67607(8) 0.0197(3) Uani 1 1 d . . . . .
C106 C 0.77811(10) 0.34431(9) 0.58613(8) 0.0198(3) Uani 1 1 d . . . . .
H106 H 0.830700 0.358198 0.583669 0.024 Uiso 1 1 calc R U . . .
C107 C 0.04972(9) 0.72472(9) 0.96672(8) 0.0169(3) Uani 1 1 d . . . . .
H107 H 0.062327 0.717015 1.003063 0.020 Uiso 1 1 calc R U . . .
C108 C -0.29816(9) 0.65973(9) 0.92605(8) 0.0169(3) Uani 1 1 d . . . . .
H108 H -0.349901 0.648525 0.932167 0.020 Uiso 1 1 calc R U . . .
C109 C 0.21512(11) 0.18804(10) 0.48869(8) 0.0238(4) Uani 1 1 d . . . . .
C110 C 0.15031(12) 0.05796(10) 0.57788(9) 0.0258(4) Uani 1 1 d . . . . .
H110 H 0.158194 0.096766 0.616201 0.031 Uiso 1 1 calc R U . . .
C111 C 0.51991(12) 0.41213(11) 0.48384(10) 0.0286(4) Uani 1 1 d . . . . .
H11A H 0.528872 0.423623 0.446242 0.043 Uiso 1 1 calc R U . . .
H11B H 0.521004 0.454061 0.516344 0.043 Uiso 1 1 calc R U . . .
H11C H 0.470776 0.377739 0.479250 0.043 Uiso 1 1 calc R U . . .
C112 C -0.24796(11) 0.73827(10) 0.77319(9) 0.0247(4) Uani 1 1 d . . . . .
H112 H -0.246821 0.753698 0.817991 0.030 Uiso 1 1 calc R U . . .
C113 C 0.74931(10) 0.35423(9) 0.64165(8) 0.0194(3) Uani 1 1 d . . . . .
H113 H 0.782389 0.377849 0.677212 0.023 Uiso 1 1 calc R U . . .
C114 C 0.24723(11) 0.10283(10) 0.74895(8) 0.0218(4) Uani 1 1 d . . . . .
H114 H 0.199295 0.083053 0.760304 0.026 Uiso 1 1 calc R U . . .
C115 C 0.50835(11) 0.60331(10) 0.82900(9) 0.0277(4) Uani 1 1 d . . . . .
H11D H 0.501010 0.604602 0.787831 0.042 Uiso 1 1 calc R U . . .
H11E H 0.542959 0.576351 0.830468 0.042 Uiso 1 1 calc R U . . .
H11F H 0.529330 0.650621 0.855922 0.042 Uiso 1 1 calc R U . . .
C116 C 0.63720(11) 0.14924(9) 0.45395(8) 0.0194(3) Uani 1 1 d . . . . .
H116 H 0.656280 0.169790 0.497397 0.023 Uiso 1 1 calc R U . . .
C117 C 0.54077(11) 0.47748(10) 0.68772(9) 0.0230(4) Uani 1 1 d . . . . .
H11G H 0.535838 0.496114 0.654540 0.035 Uiso 1 1 calc R U . . .
H11H H 0.555291 0.515528 0.725450 0.035 Uiso 1 1 calc R U . . .
H11I H 0.492731 0.444954 0.690429 0.035 Uiso 1 1 calc R U . . .
C118 C 0.43280(10) 0.56942(9) 0.84898(8) 0.0189(3) Uani 1 1 d . . . . .
H118 H 0.400469 0.600010 0.848985 0.023 Uiso 1 1 calc R U . . .
C119 C 0.09085(11) 0.50853(10) 0.86150(9) 0.0243(4) Uani 1 1 d . . . . .
H11J H 0.045943 0.523702 0.860635 0.036 Uiso 1 1 calc R U . . .
H11K H 0.106777 0.513762 0.903065 0.036 Uiso 1 1 calc R U . . .
H11L H 0.079530 0.459791 0.837446 0.036 Uiso 1 1 calc R U . . .
C120 C 0.53793(12) 0.35239(11) 0.91140(9) 0.0252(4) Uani 1 1 d . . . . .
H12A H 0.503906 0.310539 0.883275 0.038 Uiso 1 1 calc R U . . .
H12B H 0.512701 0.367883 0.947223 0.038 Uiso 1 1 calc R U . . .
H12C H 0.582915 0.342153 0.923068 0.038 Uiso 1 1 calc R U . . .
C121 C 0.17420(11) 0.08976(10) 0.52784(8) 0.0235(4) Uani 1 1 d . . . . .
C122 C 0.43253(10) 0.26292(9) 0.52575(8) 0.0185(3) Uani 1 1 d . . . . .
H122 H 0.422363 0.270605 0.488846 0.022 Uiso 1 1 calc R U . . .
C123 C -0.21886(12) 0.80296(11) 0.75274(10) 0.0308(5) Uani 1 1 d . . . . .
H12D H -0.227199 0.789938 0.708884 0.046 Uiso 1 1 calc R U . . .
H12E H -0.165118 0.823746 0.765203 0.046 Uiso 1 1 calc R U . . .
H12F H -0.245658 0.836512 0.771054 0.046 Uiso 1 1 calc R U . . .
C124 C 0.19983(11) 0.67111(10) 0.67085(8) 0.0220(4) Uani 1 1 d . . . . .
H124 H 0.230373 0.710531 0.705059 0.026 Uiso 1 1 calc R U . . .
C126 C 0.54406(11) 0.28943(10) 0.39857(8) 0.0218(4) Uani 1 1 d . . . . .
H126 H 0.522947 0.319707 0.385857 0.026 Uiso 1 1 calc R U . . .
C127 C 0.30975(11) 0.92580(10) 1.02348(9) 0.0254(4) Uani 1 1 d . . . . .
H127 H 0.326027 0.974676 1.031701 0.031 Uiso 1 1 calc R U . . .
C128 C 0.36080(11) 0.47384(10) 0.61445(8) 0.0231(4) Uani 1 1 d . . . . .
H12G H 0.407959 0.462550 0.616857 0.035 Uiso 1 1 calc R U . . .
H12H H 0.368749 0.523024 0.635692 0.035 Uiso 1 1 calc R U . . .
H12I H 0.343647 0.464117 0.572227 0.035 Uiso 1 1 calc R U . . .
C129 C 0.26706(11) 0.82709(11) 1.05806(8) 0.0234(4) Uani 1 1 d . . . . .
H129 H 0.253899 0.807861 1.089983 0.028 Uiso 1 1 calc R U . . .
C130 C 0.79141(11) 0.31761(11) 0.77476(10) 0.0265(4) Uani 1 1 d . . . . .
H13A H 0.824107 0.287541 0.767739 0.040 Uiso 1 1 calc R U . . .
H13B H 0.789014 0.336486 0.818054 0.040 Uiso 1 1 calc R U . . .
H13C H 0.811540 0.355699 0.757837 0.040 Uiso 1 1 calc R U . . .
C131 C -0.02579(12) 0.85056(11) 0.68136(9) 0.0280(4) Uani 1 1 d . . . . .
H13D H 0.001318 0.852676 0.645820 0.042 Uiso 1 1 calc R U . . .
H13E H -0.070812 0.865086 0.678626 0.042 Uiso 1 1 calc R U . . .
H13F H -0.040279 0.802990 0.683463 0.042 Uiso 1 1 calc R U . . .
C132 C 0.25570(10) 0.15234(9) 0.71911(8) 0.0189(3) Uani 1 1 d . . . . .
H132 H 0.213426 0.164809 0.708767 0.023 Uiso 1 1 calc R U . . .
C133 C 0.11787(10) 0.21262(10) 0.61129(9) 0.0225(4) Uani 1 1 d . . . . .
H133 H 0.076033 0.180429 0.585121 0.027 Uiso 1 1 calc R U . . .
C134 C -0.04597(10) 0.69498(11) 1.09265(8) 0.0237(4) Uani 1 1 d . . . . .
H134 H -0.026247 0.662121 1.102381 0.028 Uiso 1 1 calc R U . . .
C135 C 0.19599(12) 0.67965(12) 1.03797(10) 0.0297(4) Uani 1 1 d . . . . .
H13G H 0.154634 0.700197 1.045573 0.044 Uiso 1 1 calc R U . . .
H13H H 0.228774 0.693851 1.075152 0.044 Uiso 1 1 calc R U . . .
H13I H 0.175776 0.629054 1.023960 0.044 Uiso 1 1 calc R U . . .
C136 C 0.54156(11) 0.22600(10) 0.35780(8) 0.0238(4) Uani 1 1 d . . . . .
C137 C 0.49407(12) 0.14714(11) 0.81879(9) 0.0285(4) Uani 1 1 d . . . . .
H13J H 0.539716 0.135859 0.827130 0.043 Uiso 1 1 calc R U . . .
H13K H 0.462539 0.145500 0.852064 0.043 Uiso 1 1 calc R U . . .
H13L H 0.507559 0.193735 0.814454 0.043 Uiso 1 1 calc R U . . .
C138 C 0.22106(11) 0.52374(11) 0.83162(9) 0.0255(4) Uani 1 1 d . . . . .
H13M H 0.207535 0.477418 0.802305 0.038 Uiso 1 1 calc R U . . .
H13N H 0.234908 0.520905 0.871117 0.038 Uiso 1 1 calc R U . . .
H13O H 0.263596 0.554364 0.818996 0.038 Uiso 1 1 calc R U . . .
C139 C 0.23240(12) 0.33536(11) 0.85608(9) 0.0272(4) Uani 1 1 d . . . . .
H13P H 0.192817 0.345347 0.835678 0.041 Uiso 1 1 calc R U . . .
H13Q H 0.257543 0.375988 0.890010 0.041 Uiso 1 1 calc R U . . .
H13R H 0.210313 0.295831 0.870830 0.041 Uiso 1 1 calc R U . . .
C140 C 0.23025(11) 0.45315(11) 0.64583(9) 0.0272(4) Uani 1 1 d . . . . .
H14A H 0.213363 0.451034 0.605359 0.041 Uiso 1 1 calc R U . . .
H14B H 0.241253 0.500793 0.672444 0.041 Uiso 1 1 calc R U . . .
H14C H 0.190778 0.422495 0.661200 0.041 Uiso 1 1 calc R U . . .
C141 C -0.04299(12) 0.56771(11) 0.99887(10) 0.0295(4) Uani 1 1 d . . . . .
H14D H -0.053228 0.524258 0.965943 0.044 Uiso 1 1 calc R U . . .
H14E H -0.042534 0.557989 1.037401 0.044 Uiso 1 1 calc R U . . .
H14F H 0.005882 0.598773 0.995779 0.044 Uiso 1 1 calc R U . . .
C142 C 0.29094(12) 0.97221(10) 0.91425(10) 0.0280(4) Uani 1 1 d . . . . .
H14G H 0.305699 0.989728 0.880213 0.042 Uiso 1 1 calc R U . . .
H14H H 0.306202 1.010467 0.951797 0.042 Uiso 1 1 calc R U . . .
H14I H 0.236428 0.951729 0.910236 0.042 Uiso 1 1 calc R U . . .
C143 C 0.15170(13) 0.69931(11) 0.63732(9) 0.0307(4) Uani 1 1 d . . . . .
H14J H 0.183749 0.738933 0.626688 0.046 Uiso 1 1 calc R U . . .
H14K H 0.114483 0.714102 0.663131 0.046 Uiso 1 1 calc R U . . .
H14L H 0.126036 0.662973 0.600659 0.046 Uiso 1 1 calc R U . . .
C144 C 0.10593(10) 0.26033(10) 0.66223(9) 0.0240(4) Uani 1 1 d . . . . .
H144 H 0.056453 0.258842 0.672510 0.029 Uiso 1 1 calc R U . . .
C145 C 0.23051(14) 0.26483(11) 0.49589(9) 0.0325(5) Uani 1 1 d . . . . .
H145 H 0.259662 0.291425 0.535780 0.039 Uiso 1 1 calc R U . . .
C146 C 0.25395(13) 0.64313(11) 0.62843(9) 0.0308(4) Uani 1 1 d . . . . .
H14M H 0.225230 0.604373 0.594437 0.046 Uiso 1 1 calc R U . . .
H14N H 0.286741 0.627150 0.650213 0.046 Uiso 1 1 calc R U . . .
H14O H 0.284411 0.679995 0.613554 0.046 Uiso 1 1 calc R U . . .
C147 C 0.19770(14) 0.01170(11) 0.58567(10) 0.0330(5) Uani 1 1 d . . . . .
H14P H 0.190430 -0.027390 0.548950 0.049 Uiso 1 1 calc R U . . .
H14Q H 0.182189 -0.005773 0.619605 0.049 Uiso 1 1 calc R U . . .
H14R H 0.250738 0.038720 0.593413 0.049 Uiso 1 1 calc R U . . .
C148 C -0.03208(11) 0.76035(12) 1.13374(8) 0.0273(4) Uani 1 1 d . . . . .
C149 C 0.65780(12) 0.43361(10) 0.49974(9) 0.0278(4) Uani 1 1 d . . . . .
H14S H 0.666135 0.436059 0.458951 0.042 Uiso 1 1 calc R U . . .
H14T H 0.697045 0.418116 0.514492 0.042 Uiso 1 1 calc R U . . .
H14U H 0.659295 0.479527 0.526257 0.042 Uiso 1 1 calc R U . . .
C150 C 0.29075(12) 0.89854(11) 1.07071(9) 0.0266(4) Uani 1 1 d . . . . .
C151 C -0.20448(12) 0.85200(12) 1.09075(10) 0.0304(4) Uani 1 1 d . . . . .
H15A H -0.224134 0.887513 1.083090 0.046 Uiso 1 1 calc R U . . .
H15B H -0.187076 0.865656 1.133426 0.046 Uiso 1 1 calc R U . . .
H15C H -0.244168 0.807681 1.080010 0.046 Uiso 1 1 calc R U . . .
C152 C 0.57688(13) 0.08019(10) 0.44650(10) 0.0315(4) Uani 1 1 d . . . . .
H15D H 0.557305 0.058898 0.404162 0.047 Uiso 1 1 calc R U . . .
H15E H 0.535984 0.088486 0.470923 0.047 Uiso 1 1 calc R U . . .
H15F H 0.598815 0.049086 0.459656 0.047 Uiso 1 1 calc R U . . .
C153 C -0.17921(11) 0.55556(10) 1.00527(10) 0.0270(4) Uani 1 1 d . . . . .
H15G H -0.219533 0.575002 0.999305 0.040 Uiso 1 1 calc R U . . .
H15H H -0.176900 0.552850 1.046379 0.040 Uiso 1 1 calc R U . . .
H15I H -0.189077 0.509054 0.976709 0.040 Uiso 1 1 calc R U . . .
C154 C 0.04771(12) 0.97382(11) 0.73553(10) 0.0285(4) Uani 1 1 d . . . . .
H15P H 0.075919 0.976513 0.700606 0.043 Uiso 1 1 calc R U . . .
H15Q H 0.079016 1.004760 0.772253 0.043 Uiso 1 1 calc R U . . .
H15R H 0.002551 0.987873 0.731910 0.043 Uiso 1 1 calc R U . . .
C155 C 0.41482(12) 0.94765(12) 0.91966(11) 0.0339(5) Uani 1 1 d . . . . .
H15J H 0.438411 0.910791 0.915957 0.051 Uiso 1 1 calc R U . . .
H15K H 0.432078 0.983171 0.958622 0.051 Uiso 1 1 calc R U . . .
H15L H 0.428563 0.968487 0.887345 0.051 Uiso 1 1 calc R U . . .
C156 C 0.17616(14) 0.04594(11) 0.47081(9) 0.0323(5) Uani 1 1 d . . . . .
H156 H 0.161525 -0.002641 0.464443 0.039 Uiso 1 1 calc R U . . .
C157 C 0.21673(13) 0.14169(12) 0.43251(9) 0.0315(5) Uani 1 1 d . . . . .
H157 H 0.230588 0.159199 0.399722 0.038 Uiso 1 1 calc R U . . .
C158 C 0.43303(12) 0.02094(10) 0.76576(10) 0.0288(4) Uani 1 1 d . . . . .
H15M H 0.405684 -0.012823 0.728429 0.043 Uiso 1 1 calc R U . . .
H15N H 0.402257 0.017611 0.799245 0.043 Uiso 1 1 calc R U . . .
H15O H 0.479943 0.011219 0.773273 0.043 Uiso 1 1 calc R U . . .
C159 C -0.18256(12) 0.67029(11) 0.69663(9) 0.0291(4) Uani 1 1 d . . . . .
H159 H -0.195578 0.692821 0.670134 0.035 Uiso 1 1 calc R U . . .
C160 C -0.14590(13) 0.62155(11) 0.67561(9) 0.0317(5) Uani 1 1 d . . . . .
C161 C 0.44393(13) 0.56981(11) 0.91400(9) 0.0294(4) Uani 1 1 d . . . . .
H16A H 0.395189 0.551550 0.927874 0.044 Uiso 1 1 calc R U . . .
H16B H 0.467771 0.617343 0.939524 0.044 Uiso 1 1 calc R U . . .
H16C H 0.475971 0.540783 0.916258 0.044 Uiso 1 1 calc R U . . .
C162 C -0.08735(11) 0.51143(10) 0.78686(10) 0.0276(4) Uani 1 1 d . . . . .
H16D H -0.112461 0.476448 0.749318 0.041 Uiso 1 1 calc R U . . .
H16E H -0.078131 0.488419 0.815829 0.041 Uiso 1 1 calc R U . . .
H16F H -0.039538 0.540032 0.778903 0.041 Uiso 1 1 calc R U . . .
C163 C 0.70314(14) 0.13715(13) 0.41812(10) 0.0350(5) Uani 1 1 d . . . . .
H16G H 0.686053 0.117803 0.375192 0.052 Uiso 1 1 calc R U . . .
H16H H 0.723038 0.104662 0.430974 0.052 Uiso 1 1 calc R U . . .
H16I H 0.742530 0.181261 0.425244 0.052 Uiso 1 1 calc R U . . .
B1 B 0.09812(10) 0.84455(10) 0.95212(8) 0.0143(3) Uani 1 1 d . . . . .
Ge2 Ge -0.04054(2) 0.75058(2) 0.89393(2) 0.01077(4) Uani 1 1 d . . . . .
C165 C -0.33041(12) 0.70168(13) 0.74711(12) 0.0368(5) Uani 1 1 d . . . . .
H16J H -0.333109 0.687259 0.703123 0.055 Uiso 1 1 calc R U . . .
H16K H -0.360337 0.733704 0.760924 0.055 Uiso 1 1 calc R U . . .
H16L H -0.350064 0.660892 0.760734 0.055 Uiso 1 1 calc R U . . .
C166 C -0.08071(12) 0.91515(10) 1.06326(11) 0.0316(4) Uani 1 1 d . . . . .
H16M H -0.039058 0.909800 1.038788 0.047 Uiso 1 1 calc R U . . .
H16N H -0.061792 0.934477 1.105826 0.047 Uiso 1 1 calc R U . . .
H16O H -0.104083 0.946475 1.051931 0.047 Uiso 1 1 calc R U . . .
C167 C 0.61706(15) 0.47388(12) 0.92299(10) 0.0403(6) Uani 1 1 d . . . . .
H16P H 0.662823 0.462604 0.930997 0.060 Uiso 1 1 calc R U . . .
H16Q H 0.595722 0.489617 0.960902 0.060 Uiso 1 1 calc R U . . .
H16R H 0.629083 0.510714 0.903821 0.060 Uiso 1 1 calc R U . . .
C168 C 0.27590(14) 0.28918(13) 0.44779(10) 0.0373(5) Uani 1 1 d . . . . .
H16S H 0.245474 0.269228 0.409015 0.056 Uiso 1 1 calc R U . . .
H16T H 0.321181 0.274068 0.444660 0.056 Uiso 1 1 calc R U . . .
H16U H 0.290107 0.339838 0.458910 0.056 Uiso 1 1 calc R U . . .
C169 C 0.19864(14) 0.07065(12) 0.42318(10) 0.0356(5) Uani 1 1 d . . . . .
C170 C 0.29646(15) 0.94491(13) 1.13515(9) 0.0372(5) Uani 1 1 d . . . . .
H170 H 0.282864 0.913479 1.160762 0.045 Uiso 1 1 calc R U . . .
C171 C 0.31099(14) 0.67975(12) 0.98560(12) 0.0380(5) Uani 1 1 d . . . . .
H17A H 0.296167 0.629823 0.979955 0.057 Uiso 1 1 calc R U . . .
H17B H 0.344201 0.704209 1.022773 0.057 Uiso 1 1 calc R U . . .
H17C H 0.337359 0.689359 0.951480 0.057 Uiso 1 1 calc R U . . .
B2 B 0.38540(11) 0.14244(10) 0.53862(8) 0.0171(4) Uani 1 1 d . . . . .
Ge3 Ge 0.51952(2) 0.24015(2) 0.60303(2) 0.01287(4) Uani 1 1 d . . . . .
C173 C 0.54335(17) 0.16418(13) 0.24691(10) 0.0417(6) Uani 1 1 d . . . . .
H17D H 0.520852 0.157505 0.206814 0.063 Uiso 1 1 calc R U . . .
H17E H 0.537547 0.118971 0.252830 0.063 Uiso 1 1 calc R U . . .
H17F H 0.596747 0.189468 0.250638 0.063 Uiso 1 1 calc R U . . .
C174 C 0.47899(14) 0.20912(13) -0.00290(12) 0.0393(5) Uani 1 1 d . . . . .
H17G H 0.486952 0.232130 -0.034707 0.047 Uiso 1 1 calc R U . . .
H17H H 0.507719 0.242728 0.034597 0.047 Uiso 1 1 calc R U . . .
C175 C 0.06664(13) 0.01754(13) 0.56765(11) 0.0368(5) Uani 1 1 d . . . . .
H17I H 0.037097 0.048687 0.565598 0.055 Uiso 1 1 calc R U . . .
H17J H 0.052439 -0.001471 0.600956 0.055 Uiso 1 1 calc R U . . .
H17K H 0.056970 -0.020382 0.529853 0.055 Uiso 1 1 calc R U . . .
C177 C 0.50424(15) 0.20561(12) 0.29436(9) 0.0350(5) Uani 1 1 d . . . . .
H177 H 0.506811 0.249303 0.284706 0.042 Uiso 1 1 calc R U . . .
C178 C 0.39632(15) 0.19018(14) 0.00671(13) 0.0438(6) Uani 1 1 d . . . . .
H17L H 0.368578 0.152730 -0.029256 0.053 Uiso 1 1 calc R U . . .
H17M H 0.378520 0.230955 0.009933 0.053 Uiso 1 1 calc R U . . .
C181 C 0.50928(14) 0.14730(13) -0.02062(11) 0.0390(5) Uani 1 1 d . . . . .
H18A H 0.481360 0.113849 -0.057872 0.058 Uiso 1 1 calc R U . . .
H18B H 0.503614 0.125360 0.011421 0.058 Uiso 1 1 calc R U . . .
H18C H 0.562445 0.162713 -0.026872 0.058 Uiso 1 1 calc R U . . .
C182 C 0.24033(17) 0.98547(14) 1.14332(11) 0.0452(6) Uani 1 1 d . . . . .
H18D H 0.250932 1.016519 1.118316 0.068 Uiso 1 1 calc R U . . .
H18E H 0.243955 1.012836 1.185604 0.068 Uiso 1 1 calc R U . . .
H18F H 0.189650 0.953388 1.131345 0.068 Uiso 1 1 calc R U . . .
C184 C 0.1573(2) 0.28358(17) 0.49612(15) 0.0605(9) Uani 1 1 d . . . . .
H18G H 0.168396 0.333529 0.502870 0.091 Uiso 1 1 calc R U . . .
H18H H 0.128867 0.270830 0.528286 0.091 Uiso 1 1 calc R U . . .
H18I H 0.127692 0.258421 0.457333 0.091 Uiso 1 1 calc R U . . .
C186 C 0.42167(17) 0.16659(17) 0.29255(13) 0.0565(8) Uani 1 1 d . . . . .
H18J H 0.397083 0.155527 0.252242 0.085 Uiso 1 1 calc R U . . .
H18K H 0.397575 0.195538 0.321923 0.085 Uiso 1 1 calc R U . . .
H18L H 0.417262 0.123624 0.302342 0.085 Uiso 1 1 calc R U . . .
C188 C 0.29216(18) 0.14911(15) 0.06807(16) 0.0580(8) Uani 1 1 d . . . . .
H18M H 0.274965 0.188926 0.068138 0.087 Uiso 1 1 calc R U . . .
H18N H 0.281991 0.138225 0.105800 0.087 Uiso 1 1 calc R U . . .
H18O H 0.265555 0.109020 0.034225 0.087 Uiso 1 1 calc R U . . .
C189 C 0.37670(18) 0.16658(15) 0.06187(14) 0.0542(7) Uani 1 1 d . . . . .
H18P H 0.403833 0.203717 0.098247 0.065 Uiso 1 1 calc R U . . .
H18Q H 0.393246 0.125179 0.058822 0.065 Uiso 1 1 calc R U . . .
C190 C 0.2030(2) 0.01996(15) 0.36246(11) 0.0547(8) Uani 1 1 d . . . . .
H190 H 0.198256 -0.024875 0.370718 0.066 Uiso 1 1 calc R U . . .
C191 C 0.37521(18) 0.98977(19) 1.15681(13) 0.0673(10) Uani 1 1 d . . . . .
H19G H 0.408975 0.960753 1.150927 0.101 Uiso 1 1 calc R U . . .
H19H H 0.377874 1.014886 1.199610 0.101 Uiso 1 1 calc R U . . .
H19I H 0.390239 1.022987 1.134053 0.101 Uiso 1 1 calc R U . . .
C192 C 0.2770(2) 0.0376(2) 0.33827(14) 0.0777(12) Uani 1 1 d . . . . .
H19D H 0.278804 -0.000416 0.302856 0.117 Uiso 1 1 calc R U . . .
H19E H 0.316819 0.044885 0.369057 0.117 Uiso 1 1 calc R U . . .
H19F H 0.284216 0.080050 0.326951 0.117 Uiso 1 1 calc R U . . .
C195 C 0.1387(2) 0.0058(3) 0.32044(16) 0.1006(17) Uani 1 1 d . . . . .
H19A H 0.145417 -0.023801 0.281156 0.151 Uiso 1 1 calc R U . . .
H19B H 0.134096 0.049447 0.316458 0.151 Uiso 1 1 calc R U . . .
H19C H 0.093135 -0.017933 0.335378 0.151 Uiso 1 1 calc R U . . .
C1_1 C 0.0987(3) 0.8041(3) 1.1814(2) 0.0270(4) Uani 0.516(5) 1 d D U P A 1
H1A_1 H 0.107391 0.764758 1.150886 0.040 Uiso 0.516(5) 1 calc R U P A 1
H1B_1 H 0.131188 0.815187 1.218210 0.040 Uiso 0.516(5) 1 calc R U P A 1
H1C_1 H 0.109952 0.844401 1.166514 0.040 Uiso 0.516(5) 1 calc R U P A 1
C2_1 C 0.0146(4) 0.7851(4) 1.1954(4) 0.0273(4) Uani 0.516(5) 1 d D U P A 1
H2_1 H 0.006186 0.742920 1.208844 0.033 Uiso 0.516(5) 1 calc R U P A 1
C3_1 C -0.0083(3) 0.8378(3) 1.24581(18) 0.0409(13) Uani 0.516(5) 1 d D U P A 1
H3A_1 H 0.003188 0.882055 1.237042 0.061 Uiso 0.516(5) 1 calc R U P A 1
H3B_1 H 0.019383 0.844252 1.283823 0.061 Uiso 0.516(5) 1 calc R U P A 1
H3C_1 H -0.062210 0.820960 1.248997 0.061 Uiso 0.516(5) 1 calc R U P A 1
C1_2 C 0.0971(3) 0.8234(3) 1.1859(3) 0.0316(4) Uani 0.484(5) 1 d D U P A 2
H1A_2 H 0.122550 0.798766 1.154268 0.047 Uiso 0.484(5) 1 calc R U P A 2
H1B_2 H 0.126785 0.837624 1.224630 0.047 Uiso 0.484(5) 1 calc R U P A 2
H1C_2 H 0.091586 0.864399 1.176918 0.047 Uiso 0.484(5) 1 calc R U P A 2
C2_2 C 0.0201(5) 0.7757(4) 1.1888(4) 0.0357(15) Uani 0.484(5) 1 d D U P A 2
H2_2 H -0.001179 0.806267 1.220791 0.043 Uiso 0.484(5) 1 calc R U P A 2
C3_2 C 0.0160(2) 0.7134(3) 1.21329(19) 0.0328(12) Uani 0.484(5) 1 d D U P A 2
H3A_2 H -0.036574 0.688980 1.215109 0.049 Uiso 0.484(5) 1 calc R U P A 2
H3B_2 H 0.042441 0.730681 1.253632 0.049 Uiso 0.484(5) 1 calc R U P A 2
H3C_2 H 0.039489 0.681588 1.186494 0.049 Uiso 0.484(5) 1 calc R U P A 2
C1_3 C 0.9316(7) 0.2122(5) 0.4587(4) 0.068(3) Uani 0.577(6) 1 d D U P B 1
H1A_3 H 0.899489 0.169779 0.429861 0.103 Uiso 0.577(6) 1 calc R U P B 1
H1B_3 H 0.981518 0.224136 0.444574 0.103 Uiso 0.577(6) 1 calc R U P B 1
H1C_3 H 0.909658 0.250122 0.462438 0.103 Uiso 0.577(6) 1 calc R U P B 1
C2_3 C 0.9378(3) 0.2011(3) 0.5173(2) 0.0462(13) Uani 0.577(6) 1 d D U P B 1
H2A_3 H 0.958846 0.161955 0.512688 0.055 Uiso 0.577(6) 1 calc R U P B 1
H2B_3 H 0.973576 0.242913 0.545077 0.055 Uiso 0.577(6) 1 calc R U P B 1
C3_3 C 0.8669(3) 0.1864(2) 0.5443(2) 0.0395(11) Uani 0.577(6) 1 d D U P B 1
H3A_3 H 0.831220 0.145038 0.515878 0.047 Uiso 0.577(6) 1 calc R U P B 1
H3B_3 H 0.846357 0.225786 0.548789 0.047 Uiso 0.577(6) 1 calc R U P B 1
C4_3 C 0.8701(3) 0.1735(2) 0.6059(2) 0.0493(14) Uani 0.577(6) 1 d D U P B 1
H4A_3 H 0.891957 0.135225 0.603293 0.059 Uiso 0.577(6) 1 calc R U P B 1
H4B_3 H 0.901437 0.215675 0.636460 0.059 Uiso 0.577(6) 1 calc R U P B 1
C5_3 C 0.7901(6) 0.1547(5) 0.6232(6) 0.116(5) Uani 0.577(6) 1 d D U P B 1
H5A_3 H 0.770395 0.194229 0.628632 0.175 Uiso 0.577(6) 1 calc R U P B 1
H5B_3 H 0.789620 0.142748 0.660719 0.175 Uiso 0.577(6) 1 calc R U P B 1
H5C_3 H 0.758809 0.114902 0.591210 0.175 Uiso 0.577(6) 1 calc R U P B 1
C1_4 C 0.9302(7) 0.2360(5) 0.4706(5) 0.044(2) Uani 0.423(6) 1 d D U P B 2
H1A_4 H 0.930743 0.227314 0.427050 0.065 Uiso 0.423(6) 1 calc R U P B 2
H1B_4 H 0.975310 0.273159 0.491040 0.065 Uiso 0.423(6) 1 calc R U P B 2
H1C_4 H 0.885643 0.249897 0.483766 0.065 Uiso 0.423(6) 1 calc R U P B 2
C2_4 C 0.9287(4) 0.1725(4) 0.4854(4) 0.0506(18) Uani 0.423(6) 1 d D U P B 2
H2A_4 H 0.977570 0.163458 0.478003 0.061 Uiso 0.423(6) 1 calc R U P B 2
H2B_4 H 0.889771 0.133211 0.457727 0.061 Uiso 0.423(6) 1 calc R U P B 2
C3_4 C 0.9124(3) 0.1743(3) 0.5526(3) 0.0372(16) Uani 0.423(6) 1 d D U P B 2
H3A_4 H 0.925094 0.135092 0.560823 0.045 Uiso 0.423(6) 1 calc R U P B 2
H3B_4 H 0.946331 0.217581 0.580179 0.045 Uiso 0.423(6) 1 calc R U P B 2
C4_4 C 0.8352(5) 0.1706(4) 0.5668(4) 0.055(2) Uani 0.423(6) 1 d D U P B 2
H4A_4 H 0.801066 0.125340 0.542637 0.066 Uiso 0.423(6) 1 calc R U P B 2
H4B_4 H 0.820347 0.207470 0.556034 0.066 Uiso 0.423(6) 1 calc R U P B 2
C5_4 C 0.8279(6) 0.1793(5) 0.6337(3) 0.059(3) Uani 0.423(6) 1 d D U P B 2
H5A_4 H 0.774741 0.164918 0.640412 0.089 Uiso 0.423(6) 1 calc R U P B 2
H5B_4 H 0.850484 0.227956 0.657013 0.089 Uiso 0.423(6) 1 calc R U P B 2
H5C_4 H 0.853665 0.150487 0.646591 0.089 Uiso 0.423(6) 1 calc R U P B 2
C1_5 C 0.0209(3) 0.4177(3) 0.5723(2) 0.0308(4) Uani 0.472(7) 1 d D U P C 1
H1A_5 H -0.019785 0.378990 0.547072 0.046 Uiso 0.472(7) 1 calc R U P C 1
H1B_5 H 0.066721 0.403581 0.571888 0.046 Uiso 0.472(7) 1 calc R U P C 1
H1C_5 H 0.029657 0.457294 0.556737 0.046 Uiso 0.472(7) 1 calc R U P C 1
C2_5 C -0.0005(7) 0.4380(5) 0.6364(4) 0.0197(3) Uani 0.472(7) 1 d D U P C 1
H2_5 H -0.046236 0.453287 0.634194 0.024 Uiso 0.472(7) 1 calc R U P C 1
C3_5 C -0.0247(6) 0.3755(5) 0.6590(4) 0.0293(15) Uani 0.472(7) 1 d D U P C 1
H3A_5 H -0.061234 0.337611 0.629054 0.044 Uiso 0.472(7) 1 calc R U P C 1
H3B_5 H -0.047535 0.387697 0.696790 0.044 Uiso 0.472(7) 1 calc R U P C 1
H3C_5 H 0.019122 0.360808 0.665830 0.044 Uiso 0.472(7) 1 calc R U P C 1
C1_6 C -0.1512(2) 0.52928(18) 0.57618(14) 0.0379(8) Uani 0.789(5) 1 d D U P D 1
H1A_6 H -0.143218 0.522639 0.533667 0.057 Uiso 0.789(5) 1 calc R U P D 1
H1B_6 H -0.204234 0.508617 0.579923 0.057 Uiso 0.789(5) 1 calc R U P D 1
H1C_6 H -0.120745 0.506935 0.593209 0.057 Uiso 0.789(5) 1 calc R U P D 1
C2_6 C -0.12812(16) 0.60701(15) 0.61024(11) 0.0271(6) Uani 0.789(5) 1 d D U P D
1
H2_6 H -0.154788 0.630516 0.589670 0.033 Uiso 0.789(5) 1 calc R U P D 1
C3_6 C -0.04344(19) 0.63675(18) 0.60929(15) 0.0401(9) Uani 0.789(5) 1 d D U P D
1
H3A_6 H -0.031081 0.629315 0.567590 0.060 Uiso 0.789(5) 1 calc R U P D 1
H3B_6 H -0.017084 0.613461 0.628978 0.060 Uiso 0.789(5) 1 calc R U P D 1
H3C_6 H -0.027968 0.686506 0.630687 0.060 Uiso 0.789(5) 1 calc R U P D 1
C1_7 C -0.0623(5) 0.6573(5) 0.5978(5) 0.0220(3) Uani 0.211(5) 1 d D U P D 2
H1A_7 H -0.046824 0.642008 0.557317 0.033 Uiso 0.211(5) 1 calc R U P D 2
H1B_7 H -0.018400 0.687551 0.625509 0.033 Uiso 0.211(5) 1 calc R U P D 2
H1C_7 H -0.098726 0.682742 0.597297 0.033 Uiso 0.211(5) 1 calc R U P D 2
C2_7 C -0.0977(6) 0.5950(5) 0.6183(4) 0.0257(4) Uani 0.211(5) 1 d D U P D 2
H2_7 H -0.061783 0.570860 0.626982 0.031 Uiso 0.211(5) 1 calc R U P D 2
C3_7 C -0.1649(6) 0.5479(5) 0.5724(5) 0.0220(3) Uani 0.211(5) 1 d D U P D 2
H3A_7 H -0.203748 0.571308 0.574483 0.033 Uiso 0.211(5) 1 calc R U P D 2
H3B_7 H -0.185293 0.504336 0.581837 0.033 Uiso 0.211(5) 1 calc R U P D 2
H3C_7 H -0.148356 0.538159 0.531896 0.033 Uiso 0.211(5) 1 calc R U P D 2
C1_8 C 0.0064(3) 0.4399(3) 0.56537(18) 0.0307(4) Uani 0.528(7) 1 d D U P C 2
H1A_8 H -0.033968 0.400302 0.540733 0.046 Uiso 0.528(7) 1 calc R U P C 2
H1B_8 H 0.054946 0.433094 0.554665 0.046 Uiso 0.528(7) 1 calc R U P C 2
H1C_8 H 0.002749 0.482403 0.558155 0.046 Uiso 0.528(7) 1 calc R U P C 2
C2_8 C -0.0009(6) 0.4459(4) 0.6319(3) 0.0217(11) Uani 0.528(7) 1 d D U P C 2
H2_8 H -0.049187 0.456413 0.641715 0.026 Uiso 0.528(7) 1 calc R U P C 2
C3_8 C -0.0075(6) 0.3760(4) 0.6416(4) 0.042(2) Uani 0.528(7) 1 d D U P C 2
H3A_8 H -0.047965 0.339915 0.613752 0.063 Uiso 0.528(7) 1 calc R U P C 2
H3B_8 H -0.018493 0.378349 0.683050 0.063 Uiso 0.528(7) 1 calc R U P C 2
H3C_8 H 0.039884 0.364828 0.634362 0.063 Uiso 0.528(7) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 O4 1.8218(12) . ?
Ge1 C10 1.9575(16) . ?
Ge1 C13 1.9780(16) . ?
Ge1 C9 1.9811(16) . ?
Cl2 B1 1.7986(19) . ?
Cl1 B2 1.799(2) . ?
O4 B1 1.332(2) . ?
O3 B2 1.334(2) . ?
O3 Ge4 1.8191(12) . ?
Ge4 C29 1.9584(17) . ?
Ge4 C40 1.9708(17) . ?
Ge4 C27 1.9741(17) . ?
O2 C28 1.3852(19) . ?
O2 C20 1.3889(19) . ?
O1 C39 1.382(2) . ?
O1 C19 1.384(2) . ?
C7 C28 1.384(2) . ?
C7 C58 1.401(2) . ?
C7 Ge2 1.9609(16) . ?
C8 C32 1.398(2) . ?
C8 C9 1.420(2) . ?
C8 C21 1.502(2) . ?
C9 C41 1.417(2) . ?
C10 C20 1.381(2) . ?
C10 C76 1.399(2) . ?
C11 C39 1.386(2) . ?
C11 C33 1.401(2) . ?
C11 Ge3 1.9673(16) . ?
C12 C107 1.505(2) . ?
C12 B1 1.567(2) . ?
C12 Ge2 1.9994(16) . ?
C12 H12 1.0000 . ?
C13 C80 1.509(2) . ?
C13 Ge2 2.0251(16) . ?
C13 H130 1.0000 . ?
C14 C83 1.396(2) . ?
C14 C27 1.419(2) . ?
C14 C43 1.513(2) . ?
C15 C22 1.412(2) . ?
C15 C25 1.419(2) . ?
C15 C67 1.503(2) . ?
C16 C100 1.399(2) . ?
C16 C45 1.415(2) . ?
C16 C57 1.529(3) . ?
C17 C24 1.404(2) . ?
C17 C37 1.419(2) . ?
C17 C53 1.502(2) . ?
C18 C55 1.392(2) . ?
C18 C28 1.394(2) . ?
C18 C91 1.534(2) . ?
C19 C29 1.382(2) . ?
C19 C47 1.394(2) . ?
C20 C42 1.394(2) . ?
C21 C26 1.411(2) . ?
C21 C62 1.419(2) . ?
C22 C104 1.402(2) . ?
C22 C73 1.523(2) . ?
C23 C36 1.417(2) . ?
C23 C67 1.424(2) . ?
C23 Ge3 1.9938(17) . ?
C24 C108 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C30 1.395(2) . ?
C25 C38 1.529(2) . ?
C26 C65 1.398(2) . ?
C26 C124 1.525(3) . ?
C27 C75 1.418(2) . ?
C29 C132 1.399(2) . ?
C30 C64 1.395(2) . ?
C30 H30 0.9500 . ?
C31 C122 1.508(2) . ?
C31 B2 1.563(3) . ?
C31 Ge3 2.0014(17) . ?
C31 H31 1.0000 . ?
C32 C101 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C85 1.392(2) . ?
C33 H33 0.9500 . ?
C34 C88 1.388(2) . ?
C34 C44 1.402(2) . ?
C34 H34 0.9500 . ?
C35 C62 1.523(2) . ?
C35 C119 1.532(2) . ?
C35 C138 1.537(3) . ?
C35 H35 1.0000 . ?
C36 C70 1.403(2) . ?
C36 C56 1.505(2) . ?
C37 C74 1.414(2) . ?
C37 Ge2 2.0018(16) . ?
C38 C117 1.527(2) . ?
C38 C93 1.537(3) . ?
C38 H38 1.0000 . ?
C39 C48 1.395(2) . ?
C40 C81 1.514(2) . ?
C40 Ge3 2.0222(16) . ?
C40 H40 1.0000 . ?
C41 C66 1.404(2) . ?
C41 C68 1.507(2) . ?
C42 C72 1.397(2) . ?
C42 C91 1.530(2) . ?
C43 C44 1.406(2) . ?
C43 C46 1.420(2) . ?
C44 C61 1.514(2) . ?
C45 C87 1.412(2) . ?
C45 C74 1.499(2) . ?
C46 C60 1.390(2) . ?
C46 C71 1.525(2) . ?
C47 C90 1.393(3) . ?
C47 C79 1.523(3) . ?
C48 C92 1.392(3) . ?
C48 C79 1.535(3) . ?
C49 C69 1.527(3) . ?
C49 C171 1.530(3) . ?
C49 C135 1.537(3) . ?
C49 H49 1.0000 . ?
C50 C136 1.393(3) . ?
C50 C77 1.393(2) . ?
C50 H50 0.9500 . ?
C51 C108 1.384(2) . ?
C51 C74 1.401(2) . ?
C51 H51 0.9500 . ?
C52 C127 1.392(3) . ?
C52 C68 1.408(2) . ?
C52 C63 1.523(3) . ?
C53 C78 1.408(2) . ?
C53 C99 1.414(2) . ?
C54 C55 1.392(2) . ?
C54 C58 1.393(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C77 1.405(2) . ?
C56 C96 1.415(2) . ?
C57 C162 1.526(2) . ?
C57 C95 1.541(2) . ?
C57 H57 1.0000 . ?
C58 H58 0.9500 . ?
C59 C76 1.392(2) . ?
C59 C72 1.397(3) . ?
C59 H59 0.9500 . ?
C60 C88 1.399(2) . ?
C60 H60 0.9500 . ?
C61 C82 1.533(3) . ?
C61 C139 1.536(3) . ?
C61 H61 1.0000 . ?
C62 C97 1.390(2) . ?
C63 C142 1.532(3) . ?
C63 C155 1.537(3) . ?
C63 H63 1.0000 . ?
C64 C104 1.388(2) . ?
C64 C98 1.521(2) . ?
C65 C105 1.387(3) . ?
C65 H65 0.9500 . ?
C66 C101 1.383(2) . ?
C66 H66 0.9500 . ?
C67 C113 1.392(2) . ?
C68 C69 1.413(2) . ?
C69 C129 1.397(3) . ?
C70 C106 1.380(3) . ?
C70 H70 0.9500 . ?
C71 C128 1.532(2) . ?
C71 C140 1.539(3) . ?
C71 H71 1.0000 . ?
C72 H72 0.9500 . ?
C73 C84 1.531(3) . ?
C73 C130 1.541(3) . ?
C73 H73 1.0000 . ?
C75 C133 1.401(3) . ?
C75 C86 1.506(2) . ?
C76 H76 0.9500 . ?
C77 C116 1.526(2) . ?
C78 C89 1.395(3) . ?
C78 C94 1.526(3) . ?
C79 C158 1.531(2) . ?
C79 C137 1.545(3) . ?
C80 C107 1.339(3) . ?
C80 H80 0.9500 . ?
C81 C122 1.335(3) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C144 1.389(3) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C92 1.393(3) . ?
C85 H85 0.9500 . ?
C86 C121 1.407(3) . ?
C86 C109 1.410(3) . ?
C87 C159 1.397(3) . ?
C87 C112 1.522(3) . ?
C88 C118 1.525(2) . ?
C89 C148 1.390(3) . ?
C89 H89 0.9500 . ?
C90 C114 1.390(3) . ?
C90 H90 0.9500 . ?
C91 C154 1.532(3) . ?
C91 C131 1.544(3) . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C166 1.531(3) . ?
C94 C151 1.536(3) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C126 1.395(3) . ?
C96 C103 1.524(2) . ?
C97 C105 1.395(3) . ?
C97 H97 0.9500 . ?
C98 C120 1.528(3) . ?
C98 C167 1.530(3) . ?
C98 H98 1.0000 . ?
C99 C134 1.396(2) . ?
C99 C102 1.524(3) . ?
C100 C160 1.395(3) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 C141 1.533(3) . ?
C102 C153 1.537(3) . ?
C102 H102 1.0000 . ?
C103 C149 1.530(3) . ?
C103 C111 1.537(3) . ?
C103 H103 1.0000 . ?
C104 H104 0.9500 . ?
C105 C2_8 1.520(10) . ?
C105 C2_5 1.547(12) . ?
C106 C113 1.388(2) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C157 1.397(3) . ?
C109 C145 1.523(3) . ?
C110 C121 1.519(3) . ?
C110 C147 1.535(3) . ?
C110 C175 1.535(3) . ?
C110 H110 1.0000 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 C123 1.534(3) . ?
C112 C165 1.546(3) . ?
C112 H112 1.0000 . ?
C113 H113 0.9500 . ?
C114 C132 1.391(2) . ?
C114 H114 0.9500 . ?
C115 C118 1.534(3) . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 C163 1.531(3) . ?
C116 C152 1.534(3) . ?
C116 H116 1.0000 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 C161 1.529(3) . ?
C118 H118 1.0000 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C156 1.392(3) . ?
C122 H122 0.9500 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 C143 1.530(3) . ?
C124 C146 1.535(3) . ?
C124 H124 1.0000 . ?
C126 C136 1.388(3) . ?
C126 H126 0.9500 . ?
C127 C150 1.390(3) . ?
C127 H127 0.9500 . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C129 C150 1.387(3) . ?
C129 H129 0.9500 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H132 0.9500 . ?
C133 C144 1.383(3) . ?
C133 H133 0.9500 . ?
C134 C148 1.386(3) . ?
C134 H134 0.9500 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 C177 1.523(3) . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C138 H13O 0.9800 . ?
C139 H13P 0.9800 . ?
C139 H13Q 0.9800 . ?
C139 H13R 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C143 H14L 0.9800 . ?
C144 H144 0.9500 . ?
C145 C184 1.525(4) . ?
C145 C168 1.531(3) . ?
C145 H145 1.0000 . ?
C146 H14M 0.9800 . ?
C146 H14N 0.9800 . ?
C146 H14O 0.9800 . ?
C147 H14P 0.9800 . ?
C147 H14Q 0.9800 . ?
C147 H14R 0.9800 . ?
C148 C2_2 1.510(10) . ?
C148 C2_1 1.551(9) . ?
C149 H14S 0.9800 . ?
C149 H14T 0.9800 . ?
C149 H14U 0.9800 . ?
C150 C170 1.523(3) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C154 H15P 0.9800 . ?
C154 H15Q 0.9800 . ?
C154 H15R 0.9800 . ?
C155 H15J 0.9800 . ?
C155 H15K 0.9800 . ?
C155 H15L 0.9800 . ?
C156 C169 1.380(3) . ?
C156 H156 0.9500 . ?
C157 C169 1.392(3) . ?
C157 H157 0.9500 . ?
C158 H15M 0.9800 . ?
C158 H15N 0.9800 . ?
C158 H15O 0.9800 . ?
C159 C160 1.369(3) . ?
C159 H159 0.9500 . ?
C160 C2_6 1.525(3) . ?
C160 C2_7 1.666(10) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C165 H16J 0.9800 . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C166 H16M 0.9800 . ?
C166 H16N 0.9800 . ?
C166 H16O 0.9800 . ?
C167 H16P 0.9800 . ?
C167 H16Q 0.9800 . ?
C167 H16R 0.9800 . ?
C168 H16S 0.9800 . ?
C168 H16T 0.9800 . ?
C168 H16U 0.9800 . ?
C169 C190 1.527(3) . ?
C170 C191 1.500(4) . ?
C170 C182 1.510(3) . ?
C170 H170 1.0000 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C173 C177 1.526(3) . ?
C173 H17D 0.9800 . ?
C173 H17E 0.9800 . ?
C173 H17F 0.9800 . ?
C174 C181 1.516(3) . ?
C174 C178 1.517(4) . ?
C174 H17G 0.9900 . ?
C174 H17H 0.9900 . ?
C175 H17I 0.9800 . ?
C175 H17J 0.9800 . ?
C175 H17K 0.9800 . ?
C177 C186 1.525(4) . ?
C177 H177 1.0000 . ?
C178 C189 1.522(4) . ?
C178 H17L 0.9900 . ?
C178 H17M 0.9900 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C184 H18G 0.9800 . ?
C184 H18H 0.9800 . ?
C184 H18I 0.9800 . ?
C186 H18J 0.9800 . ?
C186 H18K 0.9800 . ?
C186 H18L 0.9800 . ?
C188 C189 1.535(4) . ?
C188 H18M 0.9800 . ?
C188 H18N 0.9800 . ?
C188 H18O 0.9800 . ?
C189 H18P 0.9900 . ?
C189 H18Q 0.9900 . ?
C190 C195 1.454(5) . ?
C190 C192 1.486(5) . ?
C190 H190 1.0000 . ?
C191 H19G 0.9800 . ?
C191 H19H 0.9800 . ?
C191 H19I 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C195 H19A 0.9800 . ?
C195 H19B 0.9800 . ?
C195 H19C 0.9800 . ?
C1_1 C2_1 1.568(8) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.522(8) . ?
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 1.520(9) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.563(9) . ?
C2_2 H2_2 1.0000 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C1_3 C2_3 1.463(10) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C3_3 1.461(6) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.545(7) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C5_3 1.521(8) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C1_4 C2_4 1.472(11) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C3_4 1.592(9) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.466(9) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 C5_4 1.533(11) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C1_5 C2_5 1.522(9) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 C3_5 1.514(9) . ?
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 1.534(4) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
C2_6 C3_6 1.532(4) . ?
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 1.508(11) . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
C2_7 C3_7 1.543(11) . ?
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 1.531(7) . ?
C1_8 H1A_8 0.9800 . ?
C1_8 H1B_8 0.9800 . ?
C1_8 H1C_8 0.9800 . ?
C2_8 C3_8 1.530(8) . ?
C2_8 H2_8 1.0000 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 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
O4 Ge1 C10 95.75(6) . . ?
O4 Ge1 C13 101.39(6) . . ?
C10 Ge1 C13 123.86(7) . . ?
O4 Ge1 C9 106.01(6) . . ?
C10 Ge1 C9 102.76(7) . . ?
C13 Ge1 C9 122.30(7) . . ?
B1 O4 Ge1 128.58(11) . . ?
B2 O3 Ge4 129.17(12) . . ?
O3 Ge4 C29 95.96(6) . . ?
O3 Ge4 C40 101.30(6) . . ?
C29 Ge4 C40 124.26(7) . . ?
O3 Ge4 C27 107.13(6) . . ?
C29 Ge4 C27 101.67(7) . . ?
C40 Ge4 C27 122.23(7) . . ?
C28 O2 C20 112.61(13) . . ?
C39 O1 C19 113.19(13) . . ?
C28 C7 C58 116.68(15) . . ?
C28 C7 Ge2 121.01(12) . . ?
C58 C7 Ge2 121.79(12) . . ?
C32 C8 C9 120.17(15) . . ?
C32 C8 C21 115.80(14) . . ?
C9 C8 C21 123.82(14) . . ?
C41 C9 C8 118.11(14) . . ?
C41 C9 Ge1 121.82(12) . . ?
C8 C9 Ge1 117.89(12) . . ?
C20 C10 C76 117.01(15) . . ?
C20 C10 Ge1 116.51(12) . . ?
C76 C10 Ge1 123.61(13) . . ?
C39 C11 C33 116.39(15) . . ?
C39 C11 Ge3 120.22(13) . . ?
C33 C11 Ge3 123.11(13) . . ?
C107 C12 B1 112.89(14) . . ?
C107 C12 Ge2 97.61(11) . . ?
B1 C12 Ge2 104.38(11) . . ?
C107 C12 H12 113.5 . . ?
B1 C12 H12 113.5 . . ?
Ge2 C12 H12 113.5 . . ?
C80 C13 Ge1 102.00(11) . . ?
C80 C13 Ge2 97.27(10) . . ?
Ge1 C13 Ge2 114.10(8) . . ?
C80 C13 H130 113.9 . . ?
Ge1 C13 H130 113.9 . . ?
Ge2 C13 H130 113.9 . . ?
C83 C14 C27 119.71(16) . . ?
C83 C14 C43 115.00(15) . . ?
C27 C14 C43 125.11(15) . . ?
C22 C15 C25 119.58(15) . . ?
C22 C15 C67 122.05(15) . . ?
C25 C15 C67 118.16(14) . . ?
C100 C16 C45 118.01(17) . . ?
C100 C16 C57 120.99(17) . . ?
C45 C16 C57 120.81(15) . . ?
C24 C17 C37 120.05(15) . . ?
C24 C17 C53 114.10(14) . . ?
C37 C17 C53 125.83(14) . . ?
C55 C18 C28 116.74(15) . . ?
C55 C18 C91 125.62(15) . . ?
C28 C18 C91 117.64(15) . . ?
C29 C19 O1 114.94(15) . . ?
C29 C19 C47 125.20(17) . . ?
O1 C19 C47 119.78(16) . . ?
C10 C20 O2 115.65(14) . . ?
C10 C20 C42 125.02(16) . . ?
O2 C20 C42 119.14(15) . . ?
C26 C21 C62 119.12(16) . . ?
C26 C21 C8 121.81(15) . . ?
C62 C21 C8 118.45(15) . . ?
C104 C22 C15 118.89(16) . . ?
C104 C22 C73 118.67(15) . . ?
C15 C22 C73 122.35(15) . . ?
C36 C23 C67 117.98(15) . . ?
C36 C23 Ge3 123.62(12) . . ?
C67 C23 Ge3 117.44(12) . . ?
C108 C24 C17 121.42(15) . . ?
C108 C24 H24 119.3 . . ?
C17 C24 H24 119.3 . . ?
C30 C25 C15 118.80(15) . . ?
C30 C25 C38 120.32(15) . . ?
C15 C25 C38 120.73(15) . . ?
C65 C26 C21 119.25(16) . . ?
C65 C26 C124 118.65(16) . . ?
C21 C26 C124 121.90(16) . . ?
C75 C27 C14 118.47(15) . . ?
C75 C27 Ge4 120.49(12) . . ?
C14 C27 Ge4 118.04(12) . . ?
C7 C28 O2 115.97(14) . . ?
C7 C28 C18 124.85(15) . . ?
O2 C28 C18 119.14(14) . . ?
C19 C29 C132 116.83(16) . . ?
C19 C29 Ge4 115.71(13) . . ?
C132 C29 Ge4 125.22(13) . . ?
C64 C30 C25 122.10(16) . . ?
C64 C30 H30 118.9 . . ?
C25 C30 H30 118.9 . . ?
C122 C31 B2 112.52(14) . . ?
C122 C31 Ge3 97.26(11) . . ?
B2 C31 Ge3 104.90(11) . . ?
C122 C31 H31 113.6 . . ?
B2 C31 H31 113.6 . . ?
Ge3 C31 H31 113.6 . . ?
C101 C32 C8 121.08(16) . . ?
C101 C32 H32 119.5 . . ?
C8 C32 H32 119.5 . . ?
C85 C33 C11 120.30(17) . . ?
C85 C33 H33 119.9 . . ?
C11 C33 H33 119.9 . . ?
C88 C34 C44 122.40(16) . . ?
C88 C34 H34 118.8 . . ?
C44 C34 H34 118.8 . . ?
C62 C35 C119 114.61(15) . . ?
C62 C35 C138 110.39(14) . . ?
C119 C35 C138 108.58(15) . . ?
C62 C35 H35 107.7 . . ?
C119 C35 H35 107.7 . . ?
C138 C35 H35 107.7 . . ?
C70 C36 C23 119.50(16) . . ?
C70 C36 C56 113.94(14) . . ?
C23 C36 C56 126.48(15) . . ?
C74 C37 C17 117.60(14) . . ?
C74 C37 Ge2 117.82(11) . . ?
C17 C37 Ge2 123.66(12) . . ?
C117 C38 C25 114.66(14) . . ?
C117 C38 C93 108.10(15) . . ?
C25 C38 C93 110.57(14) . . ?
C117 C38 H38 107.8 . . ?
C25 C38 H38 107.8 . . ?
C93 C38 H38 107.8 . . ?
O1 C39 C11 115.54(14) . . ?
O1 C39 C48 119.10(15) . . ?
C11 C39 C48 125.34(16) . . ?
C81 C40 Ge4 102.13(11) . . ?
C81 C40 Ge3 97.19(10) . . ?
Ge4 C40 Ge3 113.98(8) . . ?
C81 C40 H40 113.9 . . ?
Ge4 C40 H40 113.9 . . ?
Ge3 C40 H40 113.9 . . ?
C66 C41 C9 119.37(15) . . ?
C66 C41 C68 114.53(15) . . ?
C9 C41 C68 125.98(15) . . ?
C20 C42 C72 116.03(16) . . ?
C20 C42 C91 117.59(15) . . ?
C72 C42 C91 126.33(16) . . ?
C44 C43 C46 119.10(16) . . ?
C44 C43 C14 121.49(15) . . ?
C46 C43 C14 118.31(15) . . ?
C34 C44 C43 119.48(16) . . ?
C34 C44 C61 118.10(15) . . ?
C43 C44 C61 122.20(16) . . ?
C87 C45 C16 119.98(16) . . ?
C87 C45 C74 121.30(16) . . ?
C16 C45 C74 118.48(15) . . ?
C60 C46 C43 119.07(15) . . ?
C60 C46 C71 119.50(15) . . ?
C43 C46 C71 121.12(15) . . ?
C90 C47 C19 115.93(17) . . ?
C90 C47 C79 126.84(16) . . ?
C19 C47 C79 117.23(16) . . ?
C92 C48 C39 116.23(16) . . ?
C92 C48 C79 126.15(16) . . ?
C39 C48 C79 117.59(16) . . ?
C69 C49 C171 111.12(16) . . ?
C69 C49 C135 114.76(16) . . ?
C171 C49 C135 107.67(16) . . ?
C69 C49 H49 107.7 . . ?
C171 C49 H49 107.7 . . ?
C135 C49 H49 107.7 . . ?
C136 C50 C77 122.09(17) . . ?
C136 C50 H50 119.0 . . ?
C77 C50 H50 119.0 . . ?
C108 C51 C74 121.13(16) . . ?
C108 C51 H51 119.4 . . ?
C74 C51 H51 119.4 . . ?
C127 C52 C68 118.69(17) . . ?
C127 C52 C63 119.72(17) . . ?
C68 C52 C63 121.59(16) . . ?
C78 C53 C99 120.12(16) . . ?
C78 C53 C17 120.05(15) . . ?
C99 C53 C17 119.49(15) . . ?
C55 C54 C58 120.72(16) . . ?
C55 C54 H54 119.6 . . ?
C58 C54 H54 119.6 . . ?
C18 C55 C54 120.58(16) . . ?
C18 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C77 C56 C96 119.75(16) . . ?
C77 C56 C36 120.19(15) . . ?
C96 C56 C36 119.50(15) . . ?
C162 C57 C16 113.23(15) . . ?
C162 C57 C95 107.71(15) . . ?
C16 C57 C95 112.14(15) . . ?
C162 C57 H57 107.8 . . ?
C16 C57 H57 107.8 . . ?
C95 C57 H57 107.8 . . ?
C54 C58 C7 120.39(16) . . ?
C54 C58 H58 119.8 . . ?
C7 C58 H58 119.8 . . ?
C76 C59 C72 120.57(16) . . ?
C76 C59 H59 119.7 . . ?
C72 C59 H59 119.7 . . ?
C46 C60 C88 122.76(16) . . ?
C46 C60 H60 118.6 . . ?
C88 C60 H60 118.6 . . ?
C44 C61 C82 112.34(15) . . ?
C44 C61 C139 110.65(15) . . ?
C82 C61 C139 110.38(15) . . ?
C44 C61 H61 107.8 . . ?
C82 C61 H61 107.8 . . ?
C139 C61 H61 107.8 . . ?
C97 C62 C21 118.94(16) . . ?
C97 C62 C35 119.73(15) . . ?
C21 C62 C35 121.06(15) . . ?
C52 C63 C142 112.93(16) . . ?
C52 C63 C155 110.95(16) . . ?
C142 C63 C155 110.31(16) . . ?
C52 C63 H63 107.5 . . ?
C142 C63 H63 107.5 . . ?
C155 C63 H63 107.5 . . ?
C104 C64 C30 118.24(16) . . ?
C104 C64 C98 122.57(16) . . ?
C30 C64 C98 119.10(16) . . ?
C105 C65 C26 122.53(17) . . ?
C105 C65 H65 118.7 . . ?
C26 C65 H65 118.7 . . ?
C101 C66 C41 121.83(16) . . ?
C101 C66 H66 119.1 . . ?
C41 C66 H66 119.1 . . ?
C113 C67 C23 120.27(15) . . ?
C113 C67 C15 117.99(15) . . ?
C23 C67 C15 121.47(15) . . ?
C52 C68 C69 120.14(16) . . ?
C52 C68 C41 120.37(15) . . ?
C69 C68 C41 119.03(15) . . ?
C129 C69 C68 118.64(17) . . ?
C129 C69 C49 119.29(16) . . ?
C68 C69 C49 121.95(16) . . ?
C106 C70 C36 121.64(16) . . ?
C106 C70 H70 119.2 . . ?
C36 C70 H70 119.2 . . ?
C46 C71 C128 114.23(15) . . ?
C46 C71 C140 110.42(14) . . ?
C128 C71 C140 109.33(15) . . ?
C46 C71 H71 107.5 . . ?
C128 C71 H71 107.5 . . ?
C140 C71 H71 107.5 . . ?
C59 C72 C42 120.85(16) . . ?
C59 C72 H72 119.6 . . ?
C42 C72 H72 119.6 . . ?
C22 C73 C84 113.95(16) . . ?
C22 C73 C130 110.37(15) . . ?
C84 C73 C130 108.58(15) . . ?
C22 C73 H73 107.9 . . ?
C84 C73 H73 107.9 . . ?
C130 C73 H73 107.9 . . ?
C51 C74 C37 120.54(15) . . ?
C51 C74 C45 116.91(15) . . ?
C37 C74 C45 122.34(14) . . ?
C133 C75 C27 119.36(16) . . ?
C133 C75 C86 115.54(16) . . ?
C27 C75 C86 124.95(16) . . ?
C59 C76 C10 120.15(16) . . ?
C59 C76 H76 119.9 . . ?
C10 C76 H76 119.9 . . ?
C50 C77 C56 119.22(16) . . ?
C50 C77 C116 118.73(16) . . ?
C56 C77 C116 122.05(15) . . ?
C89 C78 C53 118.82(17) . . ?
C89 C78 C94 119.51(16) . . ?
C53 C78 C94 121.67(15) . . ?
C47 C79 C158 111.63(16) . . ?
C47 C79 C48 106.93(14) . . ?
C158 C79 C48 111.64(16) . . ?
C47 C79 C137 108.33(16) . . ?
C158 C79 C137 109.38(15) . . ?
C48 C79 C137 108.83(15) . . ?
C107 C80 C13 116.85(15) . . ?
C107 C80 H80 121.6 . . ?
C13 C80 H80 121.6 . . ?
C122 C81 C40 116.91(15) . . ?
C122 C81 H81 121.5 . . ?
C40 C81 H81 121.5 . . ?
C61 C82 H82A 109.5 . . ?
C61 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C61 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C144 C83 C14 121.15(17) . . ?
C144 C83 H83 119.4 . . ?
C14 C83 H83 119.4 . . ?
C73 C84 H84A 109.5 . . ?
C73 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C73 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C33 C85 C92 120.97(17) . . ?
C33 C85 H85 119.5 . . ?
C92 C85 H85 119.5 . . ?
C121 C86 C109 119.83(17) . . ?
C121 C86 C75 120.74(16) . . ?
C109 C86 C75 119.21(17) . . ?
C159 C87 C45 118.83(18) . . ?
C159 C87 C112 118.01(17) . . ?
C45 C87 C112 123.05(16) . . ?
C34 C88 C60 117.14(16) . . ?
C34 C88 C118 122.60(16) . . ?
C60 C88 C118 120.00(15) . . ?
C148 C89 C78 122.04(18) . . ?
C148 C89 H89 119.0 . . ?
C78 C89 H89 119.0 . . ?
C114 C90 C47 120.80(17) . . ?
C114 C90 H90 119.6 . . ?
C47 C90 H90 119.6 . . ?
C42 C91 C154 111.12(15) . . ?
C42 C91 C18 106.32(14) . . ?
C154 C91 C18 111.25(15) . . ?
C42 C91 C131 109.50(16) . . ?
C154 C91 C131 109.72(16) . . ?
C18 C91 C131 108.85(15) . . ?
C48 C92 C85 120.67(16) . . ?
C48 C92 H92 119.7 . . ?
C85 C92 H92 119.7 . . ?
C38 C93 H93A 109.5 . . ?
C38 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C38 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C78 C94 C166 112.63(16) . . ?
C78 C94 C151 110.79(15) . . ?
C166 C94 C151 110.05(16) . . ?
C78 C94 H94 107.7 . . ?
C166 C94 H94 107.7 . . ?
C151 C94 H94 107.7 . . ?
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 . . ?
C126 C96 C56 118.66(16) . . ?
C126 C96 C103 119.81(16) . . ?
C56 C96 C103 121.47(16) . . ?
C62 C97 C105 122.78(17) . . ?
C62 C97 H97 118.6 . . ?
C105 C97 H97 118.6 . . ?
C64 C98 C120 113.69(15) . . ?
C64 C98 C167 110.10(16) . . ?
C120 C98 C167 110.37(17) . . ?
C64 C98 H98 107.5 . . ?
C120 C98 H98 107.5 . . ?
C167 C98 H98 107.5 . . ?
C134 C99 C53 118.46(17) . . ?
C134 C99 C102 120.17(16) . . ?
C53 C99 C102 121.33(15) . . ?
C160 C100 C16 122.14(19) . . ?
C160 C100 H100 118.9 . . ?
C16 C100 H100 118.9 . . ?
C66 C101 C32 118.85(16) . . ?
C66 C101 H101 120.6 . . ?
C32 C101 H101 120.6 . . ?
C99 C102 C141 114.43(17) . . ?
C99 C102 C153 110.97(15) . . ?
C141 C102 C153 108.66(15) . . ?
C99 C102 H102 107.5 . . ?
C141 C102 H102 107.5 . . ?
C153 C102 H102 107.5 . . ?
C96 C103 C149 110.94(15) . . ?
C96 C103 C111 114.42(17) . . ?
C149 C103 C111 108.72(16) . . ?
C96 C103 H103 107.5 . . ?
C149 C103 H103 107.5 . . ?
C111 C103 H103 107.5 . . ?
C64 C104 C22 122.05(16) . . ?
C64 C104 H104 119.0 . . ?
C22 C104 H104 119.0 . . ?
C65 C105 C97 117.27(16) . . ?
C65 C105 C2_8 117.8(3) . . ?
C97 C105 C2_8 124.9(3) . . ?
C65 C105 C2_5 125.5(3) . . ?
C97 C105 C2_5 117.2(3) . . ?
C70 C106 C113 119.18(16) . . ?
C70 C106 H106 120.4 . . ?
C113 C106 H106 120.4 . . ?
C80 C107 C12 118.94(15) . . ?
C80 C107 H107 120.5 . . ?
C12 C107 H107 120.5 . . ?
C24 C108 C51 118.95(15) . . ?
C24 C108 H108 120.5 . . ?
C51 C108 H108 120.5 . . ?
C157 C109 C86 118.68(19) . . ?
C157 C109 C145 120.08(18) . . ?
C86 C109 C145 121.15(17) . . ?
C121 C110 C147 112.18(18) . . ?
C121 C110 C175 111.11(17) . . ?
C147 C110 C175 110.61(18) . . ?
C121 C110 H110 107.6 . . ?
C147 C110 H110 107.6 . . ?
C175 C110 H110 107.6 . . ?
C103 C111 H11A 109.5 . . ?
C103 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C103 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C87 C112 C123 113.64(17) . . ?
C87 C112 C165 110.36(17) . . ?
C123 C112 C165 108.70(16) . . ?
C87 C112 H112 108.0 . . ?
C123 C112 H112 108.0 . . ?
C165 C112 H112 108.0 . . ?
C106 C113 C67 121.05(17) . . ?
C106 C113 H113 119.5 . . ?
C67 C113 H113 119.5 . . ?
C90 C114 C132 121.08(17) . . ?
C90 C114 H114 119.5 . . ?
C132 C114 H114 119.5 . . ?
C118 C115 H11D 109.5 . . ?
C118 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C118 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C77 C116 C163 111.42(15) . . ?
C77 C116 C152 111.29(16) . . ?
C163 C116 C152 110.35(17) . . ?
C77 C116 H116 107.9 . . ?
C163 C116 H116 107.9 . . ?
C152 C116 H116 107.9 . . ?
C38 C117 H11G 109.5 . . ?
C38 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C38 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C88 C118 C161 114.26(15) . . ?
C88 C118 C115 112.91(15) . . ?
C161 C118 C115 109.37(16) . . ?
C88 C118 H118 106.6 . . ?
C161 C118 H118 106.6 . . ?
C115 C118 H118 106.6 . . ?
C35 C119 H11J 109.5 . . ?
C35 C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C35 C119 H11L 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C98 C120 H12A 109.5 . . ?
C98 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C98 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C156 C121 C86 119.00(18) . . ?
C156 C121 C110 118.54(18) . . ?
C86 C121 C110 122.46(17) . . ?
C81 C122 C31 119.10(15) . . ?
C81 C122 H122 120.4 . . ?
C31 C122 H122 120.4 . . ?
C112 C123 H12D 109.5 . . ?
C112 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C112 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C26 C124 C143 113.37(17) . . ?
C26 C124 C146 110.38(15) . . ?
C143 C124 C146 109.01(16) . . ?
C26 C124 H124 108.0 . . ?
C143 C124 H124 108.0 . . ?
C146 C124 H124 108.0 . . ?
C136 C126 C96 122.44(17) . . ?
C136 C126 H126 118.8 . . ?
C96 C126 H126 118.8 . . ?
C150 C127 C52 122.26(18) . . ?
C150 C127 H127 118.9 . . ?
C52 C127 H127 118.9 . . ?
C71 C128 H12G 109.5 . . ?
C71 C128 H12H 109.5 . . ?
H12G C128 H12H 109.5 . . ?
C71 C128 H12I 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C150 C129 C69 122.01(18) . . ?
C150 C129 H129 119.0 . . ?
C69 C129 H129 119.0 . . ?
C73 C130 H13A 109.5 . . ?
C73 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C73 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C91 C131 H13D 109.5 . . ?
C91 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C91 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C114 C132 C29 119.81(17) . . ?
C114 C132 H132 120.1 . . ?
C29 C132 H132 120.1 . . ?
C144 C133 C75 121.42(17) . . ?
C144 C133 H133 119.3 . . ?
C75 C133 H133 119.3 . . ?
C148 C134 C99 122.30(18) . . ?
C148 C134 H134 118.8 . . ?
C99 C134 H134 118.8 . . ?
C49 C135 H13G 109.5 . . ?
C49 C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
C49 C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C126 C136 C50 117.83(17) . . ?
C126 C136 C177 119.94(17) . . ?
C50 C136 C177 122.20(18) . . ?
C79 C137 H13J 109.5 . . ?
C79 C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C79 C137 H13L 109.5 . . ?
H13J C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C35 C138 H13M 109.5 . . ?
C35 C138 H13N 109.5 . . ?
H13M C138 H13N 109.5 . . ?
C35 C138 H13O 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?
C61 C139 H13P 109.5 . . ?
C61 C139 H13Q 109.5 . . ?
H13P C139 H13Q 109.5 . . ?
C61 C139 H13R 109.5 . . ?
H13P C139 H13R 109.5 . . ?
H13Q C139 H13R 109.5 . . ?
C71 C140 H14A 109.5 . . ?
C71 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C71 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C102 C141 H14D 109.5 . . ?
C102 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C102 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C63 C142 H14G 109.5 . . ?
C63 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C63 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C124 C143 H14J 109.5 . . ?
C124 C143 H14K 109.5 . . ?
H14J C143 H14K 109.5 . . ?
C124 C143 H14L 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
C133 C144 C83 119.17(17) . . ?
C133 C144 H144 120.4 . . ?
C83 C144 H144 120.4 . . ?
C109 C145 C184 110.6(2) . . ?
C109 C145 C168 114.45(19) . . ?
C184 C145 C168 108.38(19) . . ?
C109 C145 H145 107.7 . . ?
C184 C145 H145 107.7 . . ?
C168 C145 H145 107.7 . . ?
C124 C146 H14M 109.5 . . ?
C124 C146 H14N 109.5 . . ?
H14M C146 H14N 109.5 . . ?
C124 C146 H14O 109.5 . . ?
H14M C146 H14O 109.5 . . ?
H14N C146 H14O 109.5 . . ?
C110 C147 H14P 109.5 . . ?
C110 C147 H14Q 109.5 . . ?
H14P C147 H14Q 109.5 . . ?
C110 C147 H14R 109.5 . . ?
H14P C147 H14R 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
C134 C148 C89 118.22(17) . . ?
C134 C148 C2_2 116.2(3) . . ?
C89 C148 C2_2 125.5(3) . . ?
C134 C148 C2_1 124.8(3) . . ?
C89 C148 C2_1 117.0(4) . . ?
C103 C149 H14S 109.5 . . ?
C103 C149 H14T 109.5 . . ?
H14S C149 H14T 109.5 . . ?
C103 C149 H14U 109.5 . . ?
H14S C149 H14U 109.5 . . ?
H14T C149 H14U 109.5 . . ?
C129 C150 C127 118.25(18) . . ?
C129 C150 C170 120.00(19) . . ?
C127 C150 C170 121.7(2) . . ?
C94 C151 H15A 109.5 . . ?
C94 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C94 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C116 C152 H15D 109.5 . . ?
C116 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C116 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C102 C153 H15G 109.5 . . ?
C102 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C102 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C91 C154 H15P 109.5 . . ?
C91 C154 H15Q 109.5 . . ?
H15P C154 H15Q 109.5 . . ?
C91 C154 H15R 109.5 . . ?
H15P C154 H15R 109.5 . . ?
H15Q C154 H15R 109.5 . . ?
C63 C155 H15J 109.5 . . ?
C63 C155 H15K 109.5 . . ?
H15J C155 H15K 109.5 . . ?
C63 C155 H15L 109.5 . . ?
H15J C155 H15L 109.5 . . ?
H15K C155 H15L 109.5 . . ?
C169 C156 C121 122.2(2) . . ?
C169 C156 H156 118.9 . . ?
C121 C156 H156 118.9 . . ?
C169 C157 C109 121.93(19) . . ?
C169 C157 H157 119.0 . . ?
C109 C157 H157 119.0 . . ?
C79 C158 H15M 109.5 . . ?
C79 C158 H15N 109.5 . . ?
H15M C158 H15N 109.5 . . ?
C79 C158 H15O 109.5 . . ?
H15M C158 H15O 109.5 . . ?
H15N C158 H15O 109.5 . . ?
C160 C159 C87 122.14(19) . . ?
C160 C159 H159 118.9 . . ?
C87 C159 H159 118.9 . . ?
C159 C160 C100 118.62(18) . . ?
C159 C160 C2_6 117.2(2) . . ?
C100 C160 C2_6 124.2(2) . . ?
C159 C160 C2_7 139.9(4) . . ?
C100 C160 C2_7 100.4(4) . . ?
C118 C161 H16A 109.5 . . ?
C118 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C118 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C57 C162 H16D 109.5 . . ?
C57 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C57 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C116 C163 H16G 109.5 . . ?
C116 C163 H16H 109.5 . . ?
H16G C163 H16H 109.5 . . ?
C116 C163 H16I 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
O4 B1 C12 125.81(15) . . ?
O4 B1 Cl2 116.10(13) . . ?
C12 B1 Cl2 118.03(12) . . ?
C7 Ge2 C12 111.67(7) . . ?
C7 Ge2 C37 104.23(7) . . ?
C12 Ge2 C37 113.19(7) . . ?
C7 Ge2 C13 121.16(7) . . ?
C12 Ge2 C13 86.16(7) . . ?
C37 Ge2 C13 119.60(6) . . ?
C112 C165 H16J 109.5 . . ?
C112 C165 H16K 109.5 . . ?
H16J C165 H16K 109.5 . . ?
C112 C165 H16L 109.5 . . ?
H16J C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
C94 C166 H16M 109.5 . . ?
C94 C166 H16N 109.5 . . ?
H16M C166 H16N 109.5 . . ?
C94 C166 H16O 109.5 . . ?
H16M C166 H16O 109.5 . . ?
H16N C166 H16O 109.5 . . ?
C98 C167 H16P 109.5 . . ?
C98 C167 H16Q 109.5 . . ?
H16P C167 H16Q 109.5 . . ?
C98 C167 H16R 109.5 . . ?
H16P C167 H16R 109.5 . . ?
H16Q C167 H16R 109.5 . . ?
C145 C168 H16S 109.5 . . ?
C145 C168 H16T 109.5 . . ?
H16S C168 H16T 109.5 . . ?
C145 C168 H16U 109.5 . . ?
H16S C168 H16U 109.5 . . ?
H16T C168 H16U 109.5 . . ?
C156 C169 C157 118.22(19) . . ?
C156 C169 C190 119.6(2) . . ?
C157 C169 C190 122.2(2) . . ?
C191 C170 C182 113.0(2) . . ?
C191 C170 C150 111.7(2) . . ?
C182 C170 C150 111.83(19) . . ?
C191 C170 H170 106.6 . . ?
C182 C170 H170 106.6 . . ?
C150 C170 H170 106.6 . . ?
C49 C171 H17A 109.5 . . ?
C49 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C49 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
O3 B2 C31 125.70(16) . . ?
O3 B2 Cl1 116.05(14) . . ?
C31 B2 Cl1 118.20(13) . . ?
C11 Ge3 C23 103.63(7) . . ?
C11 Ge3 C31 113.50(7) . . ?
C23 Ge3 C31 113.00(7) . . ?
C11 Ge3 C40 121.42(7) . . ?
C23 Ge3 C40 118.51(7) . . ?
C31 Ge3 C40 86.41(7) . . ?
C177 C173 H17D 109.5 . . ?
C177 C173 H17E 109.5 . . ?
H17D C173 H17E 109.5 . . ?
C177 C173 H17F 109.5 . . ?
H17D C173 H17F 109.5 . . ?
H17E C173 H17F 109.5 . . ?
C181 C174 C178 113.4(2) . . ?
C181 C174 H17G 108.9 . . ?
C178 C174 H17G 108.9 . . ?
C181 C174 H17H 108.9 . . ?
C178 C174 H17H 108.9 . . ?
H17G C174 H17H 107.7 . . ?
C110 C175 H17I 109.5 . . ?
C110 C175 H17J 109.5 . . ?
H17I C175 H17J 109.5 . . ?
C110 C175 H17K 109.5 . . ?
H17I C175 H17K 109.5 . . ?
H17J C175 H17K 109.5 . . ?
C136 C177 C186 109.5(2) . . ?
C136 C177 C173 113.17(19) . . ?
C186 C177 C173 111.5(2) . . ?
C136 C177 H177 107.5 . . ?
C186 C177 H177 107.5 . . ?
C173 C177 H177 107.5 . . ?
C174 C178 C189 115.3(2) . . ?
C174 C178 H17L 108.4 . . ?
C189 C178 H17L 108.4 . . ?
C174 C178 H17M 108.4 . . ?
C189 C178 H17M 108.4 . . ?
H17L C178 H17M 107.5 . . ?
C174 C181 H18A 109.5 . . ?
C174 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C174 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C170 C182 H18D 109.5 . . ?
C170 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C170 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C145 C184 H18G 109.5 . . ?
C145 C184 H18H 109.5 . . ?
H18G C184 H18H 109.5 . . ?
C145 C184 H18I 109.5 . . ?
H18G C184 H18I 109.5 . . ?
H18H C184 H18I 109.5 . . ?
C177 C186 H18J 109.5 . . ?
C177 C186 H18K 109.5 . . ?
H18J C186 H18K 109.5 . . ?
C177 C186 H18L 109.5 . . ?
H18J C186 H18L 109.5 . . ?
H18K C186 H18L 109.5 . . ?
C189 C188 H18M 109.5 . . ?
C189 C188 H18N 109.5 . . ?
H18M C188 H18N 109.5 . . ?
C189 C188 H18O 109.5 . . ?
H18M C188 H18O 109.5 . . ?
H18N C188 H18O 109.5 . . ?
C178 C189 C188 111.6(3) . . ?
C178 C189 H18P 109.3 . . ?
C188 C189 H18P 109.3 . . ?
C178 C189 H18Q 109.3 . . ?
C188 C189 H18Q 109.3 . . ?
H18P C189 H18Q 108.0 . . ?
C195 C190 C192 115.1(3) . . ?
C195 C190 C169 111.8(3) . . ?
C192 C190 C169 113.6(3) . . ?
C195 C190 H190 105.1 . . ?
C192 C190 H190 105.1 . . ?
C169 C190 H190 105.1 . . ?
C170 C191 H19G 109.5 . . ?
C170 C191 H19H 109.5 . . ?
H19G C191 H19H 109.5 . . ?
C170 C191 H19I 109.5 . . ?
H19G C191 H19I 109.5 . . ?
H19H C191 H19I 109.5 . . ?
C190 C192 H19D 109.5 . . ?
C190 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C190 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C190 C195 H19A 109.5 . . ?
C190 C195 H19B 109.5 . . ?
H19A C195 H19B 109.5 . . ?
C190 C195 H19C 109.5 . . ?
H19A C195 H19C 109.5 . . ?
H19B C195 H19C 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 . . ?
C3_1 C2_1 C148 116.4(6) . . ?
C3_1 C2_1 C1_1 117.2(6) . . ?
C148 C2_1 C1_1 105.5(5) . . ?
C3_1 C2_1 H2_1 105.5 . . ?
C148 C2_1 H2_1 105.5 . . ?
C1_1 C2_1 H2_1 105.5 . . ?
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 . . ?
C148 C2_2 C1_2 112.0(6) . . ?
C148 C2_2 C3_2 116.0(6) . . ?
C1_2 C2_2 C3_2 118.0(6) . . ?
C148 C2_2 H2_2 102.6 . . ?
C1_2 C2_2 H2_2 102.6 . . ?
C3_2 C2_2 H2_2 102.6 . . ?
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 . . ?
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 . . ?
C3_3 C2_3 C1_3 114.3(6) . . ?
C3_3 C2_3 H2A_3 108.7 . . ?
C1_3 C2_3 H2A_3 108.7 . . ?
C3_3 C2_3 H2B_3 108.7 . . ?
C1_3 C2_3 H2B_3 108.7 . . ?
H2A_3 C2_3 H2B_3 107.6 . . ?
C2_3 C3_3 C4_3 116.5(5) . . ?
C2_3 C3_3 H3A_3 108.2 . . ?
C4_3 C3_3 H3A_3 108.2 . . ?
C2_3 C3_3 H3B_3 108.2 . . ?
C4_3 C3_3 H3B_3 108.2 . . ?
H3A_3 C3_3 H3B_3 107.3 . . ?
C5_3 C4_3 C3_3 107.4(6) . . ?
C5_3 C4_3 H4A_3 110.2 . . ?
C3_3 C4_3 H4A_3 110.2 . . ?
C5_3 C4_3 H4B_3 110.2 . . ?
C3_3 C4_3 H4B_3 110.2 . . ?
H4A_3 C4_3 H4B_3 108.5 . . ?
C4_3 C5_3 H5A_3 109.5 . . ?
C4_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C4_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_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 . . ?
C1_4 C2_4 C3_4 115.1(7) . . ?
C1_4 C2_4 H2A_4 108.5 . . ?
C3_4 C2_4 H2A_4 108.5 . . ?
C1_4 C2_4 H2B_4 108.5 . . ?
C3_4 C2_4 H2B_4 108.5 . . ?
H2A_4 C2_4 H2B_4 107.5 . . ?
C4_4 C3_4 C2_4 115.5(5) . . ?
C4_4 C3_4 H3A_4 108.4 . . ?
C2_4 C3_4 H3A_4 108.4 . . ?
C4_4 C3_4 H3B_4 108.4 . . ?
C2_4 C3_4 H3B_4 108.4 . . ?
H3A_4 C3_4 H3B_4 107.5 . . ?
C3_4 C4_4 C5_4 110.9(7) . . ?
C3_4 C4_4 H4A_4 109.5 . . ?
C5_4 C4_4 H4A_4 109.5 . . ?
C3_4 C4_4 H4B_4 109.5 . . ?
C5_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 108.1 . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_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 . . ?
C3_5 C2_5 C1_5 110.9(7) . . ?
C3_5 C2_5 C105 117.4(8) . . ?
C1_5 C2_5 C105 110.3(7) . . ?
C3_5 C2_5 H2_5 105.8 . . ?
C1_5 C2_5 H2_5 105.8 . . ?
C105 C2_5 H2_5 105.8 . . ?
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 . . ?
C160 C2_6 C3_6 108.2(2) . . ?
C160 C2_6 C1_6 112.4(2) . . ?
C3_6 C2_6 C1_6 108.6(3) . . ?
C160 C2_6 H2_6 109.2 . . ?
C3_6 C2_6 H2_6 109.2 . . ?
C1_6 C2_6 H2_6 109.2 . . ?
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 C3_7 107.6(9) . . ?
C1_7 C2_7 C160 106.4(7) . . ?
C3_7 C2_7 C160 97.8(8) . . ?
C1_7 C2_7 H2_7 114.5 . . ?
C3_7 C2_7 H2_7 114.5 . . ?
C160 C2_7 H2_7 114.5 . . ?
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 . . ?
C105 C2_8 C3_8 109.8(6) . . ?
C105 C2_8 C1_8 116.0(6) . . ?
C3_8 C2_8 C1_8 109.7(6) . . ?
C105 C2_8 H2_8 106.9 . . ?
C3_8 C2_8 H2_8 106.9 . . ?
C1_8 C2_8 H2_8 106.9 . . ?
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 . . ?

_refine_diff_density_max         1.389
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.062


