#------------------------------------------------------------------------------
#$Date: 2024-03-04 08:37:59 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715367.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715367
loop_
_publ_author_name
'Krämer, Felix'
'Wenzel, Jonas O.'
'Fernández, Israel'
'Breher, Frank'
_publ_section_title
;
 Intramolecular dearomative 1,4-addition of silyl and germyl radicals to a
 phenyl moiety.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2917
_journal_page_last               2921
_journal_paper_doi               10.1039/d4dt00089g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C76 H80 Ge2 P2'
_chemical_formula_sum            'C76 H80 Ge2 P2'
_chemical_formula_weight         1200.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-06 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.786(7)
_cell_angle_beta                 100.350(7)
_cell_angle_gamma                113.369(7)
_cell_formula_units_Z            2
_cell_length_a                   14.2708(13)
_cell_length_b                   17.2871(17)
_cell_length_c                   17.3300(15)
_cell_measurement_reflns_used    12956
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.55
_cell_volume                     3570.9(7)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
 206 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35816
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.230
_diffrn_reflns_theta_min         1.493
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0075(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         19026
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0828P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11667
_reflns_number_total             19026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00089g2.cif
_cod_data_source_block           fk389_2
_cod_original_cell_volume        3570.9(6)
_cod_database_code               7715367
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.837
_shelx_estimated_absorpt_t_min   0.709
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C24
 1.51 with sigma of 0.02
 C24-C25
 1.51 with sigma of 0.04
 H25A-H25B \\sim H25A-H25C \\sim H25B-H25C
 with sigma of 0.04
 C25-H25A \\sim C25-H25B \\sim C25-H25C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Ge2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C25: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C25) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C14(H14), C17(H17), C23(H23), C26(H26), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40), C44(H44), C47(H47), C53(H53), C56(H56), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
  C74(H74), C73(H73), C72(H72), C76(H76), C75(H75)
5.b Fitted hexagon refined as free rotating group:
 C23(C24,C26,C27,C20,C21), C74(C73,C72,C71,C76,C75)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C16(H16A,H16B,
 H16C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C),
 C52(H52A,H52B,H52C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 -0.02285(2) 0.19474(2) 0.32692(2) 0.03510(9) Uani 1 1 d . . . . .
Ge2 Ge 0.35206(2) 0.43779(2) 0.20080(2) 0.03374(9) Uani 1 1 d . . . . .
P1 P -0.06717(6) 0.22713(5) 0.16836(5) 0.03517(16) Uani 1 1 d . . . . .
P2 P 0.52272(6) 0.35676(6) 0.21730(5) 0.03711(17) Uani 1 1 d . . . . .
C1 C -0.1266(2) 0.1854(2) 0.23310(18) 0.0371(6) Uani 1 1 d . . . . .
C2 C -0.2470(2) 0.1465(2) 0.2170(2) 0.0448(7) Uani 1 1 d . . . . .
H2A H -0.280967 0.081338 0.190132 0.067 Uiso 1 1 calc R U . . .
H2B H -0.276121 0.170379 0.180687 0.067 Uiso 1 1 calc R U . . .
H2C H -0.260259 0.163195 0.269892 0.067 Uiso 1 1 calc R U . . .
C3 C 0.1062(2) 0.2481(2) 0.28761(19) 0.0371(6) Uani 1 1 d . . . . .
H3 H 0.100(2) 0.192(2) 0.2510(17) 0.025(7) Uiso 1 1 d . . . . .
C4 C 0.0736(2) 0.2901(2) 0.22936(18) 0.0351(6) Uani 1 1 d . . . . .
C5 C 0.1397(2) 0.3704(2) 0.22885(18) 0.0349(6) Uani 1 1 d . . . . .
H5 H 0.110800 0.393763 0.194343 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2571(2) 0.4253(2) 0.28009(18) 0.0357(6) Uani 1 1 d . . . . .
H6 H 0.279(3) 0.493(3) 0.310(2) 0.070(12) Uiso 1 1 d . . . . .
C7 C 0.2856(2) 0.3863(2) 0.34209(19) 0.0402(7) Uani 1 1 d . . . . .
H7 H 0.355203 0.418708 0.380858 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2192(2) 0.3087(2) 0.34607(19) 0.0428(7) Uani 1 1 d . . . . .
H8 H 0.244865 0.291226 0.387962 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3990(2) 0.3491(2) 0.20078(19) 0.0394(6) Uani 1 1 d . . . . .
C10 C 0.3070(2) 0.2532(2) 0.1775(2) 0.0458(7) Uani 1 1 d . . . . .
H10A H 0.239720 0.255097 0.170206 0.069 Uiso 1 1 calc R U . . .
H10B H 0.319633 0.232019 0.222154 0.069 Uiso 1 1 calc R U . . .
H10C H 0.304041 0.212611 0.125710 0.069 Uiso 1 1 calc R U . . .
C11 C -0.0439(2) 0.2592(2) 0.43196(18) 0.0375(6) Uani 1 1 d . . . . .
C12 C 0.0121(3) 0.3537(2) 0.47465(19) 0.0409(7) Uani 1 1 d . . . . .
C13 C 0.0971(3) 0.4146(2) 0.4468(2) 0.0534(8) Uani 1 1 d . . . . .
H13A H 0.160011 0.406245 0.458937 0.080 Uiso 1 1 calc R U . . .
H13B H 0.116090 0.477016 0.476836 0.080 Uiso 1 1 calc R U . . .
H13C H 0.069205 0.399061 0.386968 0.080 Uiso 1 1 calc R U . . .
C14 C -0.0100(3) 0.3948(2) 0.54485(19) 0.0449(7) Uani 1 1 d . . . . .
H14 H 0.027870 0.457860 0.572652 0.054 Uiso 1 1 calc R U . . .
C15 C -0.0874(3) 0.3440(2) 0.57461(19) 0.0444(7) Uani 1 1 d . . . . .
C16 C -0.1116(3) 0.3890(3) 0.6508(2) 0.0621(10) Uani 1 1 d . . . . .
H16A H -0.046622 0.423997 0.698828 0.093 Uiso 1 1 calc R U . . .
H16B H -0.164495 0.343089 0.663212 0.093 Uiso 1 1 calc R U . . .
H16C H -0.139023 0.428459 0.638829 0.093 Uiso 1 1 calc R U . . .
C17 C -0.1433(3) 0.2513(2) 0.53108(19) 0.0428(7) Uani 1 1 d . . . . .
H17 H -0.195801 0.216671 0.549933 0.051 Uiso 1 1 calc R U . . .
C18 C -0.1249(3) 0.2067(2) 0.45985(19) 0.0391(6) Uani 1 1 d . . . . .
C19 C -0.1922(3) 0.1047(2) 0.4164(2) 0.0518(8) Uani 1 1 d . . . . .
H19A H -0.151889 0.075876 0.434263 0.078 Uiso 1 1 calc R U . . .
H19B H -0.210560 0.087722 0.356092 0.078 Uiso 1 1 calc R U . . .
H19C H -0.257097 0.085433 0.431260 0.078 Uiso 1 1 calc R U . . .
C22 C -0.1484(3) -0.0217(3) 0.1906(2) 0.0607(10) Uani 1 1 d . . . . .
H22A H -0.200317 -0.003010 0.204257 0.091 Uiso 1 1 calc R U . . .
H22B H -0.184203 -0.086193 0.158458 0.091 Uiso 1 1 calc R U . . .
H22C H -0.113829 0.009867 0.157804 0.091 Uiso 1 1 calc R U . . .
C23 C -0.04420(18) -0.07008(11) 0.27817(11) 0.0499(8) Uani 1 1 d G . . . .
H23 H -0.079588 -0.126490 0.233390 0.060 Uiso 1 1 calc R U . . .
C24 C 0.02904(19) -0.05639(12) 0.35167(14) 0.0524(8) Uani 1 1 d DG . . . .
C26 C 0.08193(16) 0.02792(15) 0.41860(11) 0.0521(8) Uani 1 1 d G . . . .
H26 H 0.130933 0.037083 0.467775 0.062 Uiso 1 1 calc R U . . .
C27 C 0.06159(16) 0.09853(11) 0.41203(10) 0.0443(7) Uani 1 1 d G . . . .
C20 C -0.01165(16) 0.08483(11) 0.33853(12) 0.0385(6) Uani 1 1 d G . . . .
C21 C -0.06454(15) 0.00053(13) 0.27160(10) 0.0426(7) Uani 1 1 d G . . . .
C25 C 0.0563(4) -0.1327(3) 0.3574(3) 0.0763(12) Uani 1 1 d D U . . .
H25A H 0.023596 -0.158191 0.394410 0.114 Uiso 1 1 calc DR U . . .
H25B H 0.133167 -0.108187 0.379346 0.114 Uiso 1 1 calc DR U . . .
H25C H 0.029073 -0.179467 0.301919 0.114 Uiso 1 1 calc DR U . . .
C28 C 0.1218(3) 0.1866(3) 0.4889(2) 0.0609(10) Uani 1 1 d . . . . .
H28A H 0.155019 0.236295 0.471587 0.091 Uiso 1 1 calc R U . . .
H28B H 0.176398 0.183627 0.527562 0.091 Uiso 1 1 calc R U . . .
H28C H 0.072235 0.195776 0.516375 0.091 Uiso 1 1 calc R U . . .
C29 C -0.0792(2) 0.1476(2) 0.06801(18) 0.0385(6) Uani 1 1 d . . . . .
C30 C -0.1731(3) 0.0650(3) 0.0269(2) 0.0558(9) Uani 1 1 d . . . . .
H30 H -0.230219 0.052876 0.048511 0.067 Uiso 1 1 calc R U . . .
C31 C -0.1821(4) 0.0004(3) -0.0462(3) 0.0727(12) Uani 1 1 d . . . . .
H31 H -0.245747 -0.054280 -0.074232 0.087 Uiso 1 1 calc R U . . .
C32 C -0.0976(4) 0.0171(3) -0.0769(3) 0.0765(13) Uani 1 1 d . . . . .
H32 H -0.103127 -0.027043 -0.125027 0.092 Uiso 1 1 calc R U . . .
C33 C -0.0049(3) 0.0982(3) -0.0375(3) 0.0740(13) Uani 1 1 d . . . . .
H33 H 0.052051 0.109499 -0.059338 0.089 Uiso 1 1 calc R U . . .
C34 C 0.0045(3) 0.1635(3) 0.0349(2) 0.0578(9) Uani 1 1 d . . . . .
H34 H 0.067744 0.218671 0.061456 0.069 Uiso 1 1 calc R U . . .
C35 C -0.1119(2) 0.3015(2) 0.13621(19) 0.0394(6) Uani 1 1 d . . . . .
C36 C -0.1376(3) 0.2969(3) 0.0535(2) 0.0531(8) Uani 1 1 d . . . . .
H36 H -0.133497 0.253278 0.010927 0.064 Uiso 1 1 calc R U . . .
C37 C -0.1697(3) 0.3580(3) 0.0342(3) 0.0648(11) Uani 1 1 d . . . . .
H37 H -0.186570 0.354873 -0.021340 0.078 Uiso 1 1 calc R U . . .
C38 C -0.1763(3) 0.4220(3) 0.0961(3) 0.0610(10) Uani 1 1 d . . . . .
H38 H -0.198058 0.462088 0.082561 0.073 Uiso 1 1 calc R U . . .
C39 C -0.1510(3) 0.4275(3) 0.1787(3) 0.0581(9) Uani 1 1 d . . . . .
H39 H -0.155043 0.471385 0.221024 0.070 Uiso 1 1 calc R U . . .
C40 C -0.1195(3) 0.3670(2) 0.1981(2) 0.0465(7) Uani 1 1 d . . . . .
H40 H -0.103082 0.370468 0.253724 0.056 Uiso 1 1 calc R U . . .
C41 C 0.2450(2) 0.4082(2) 0.09033(18) 0.0366(6) Uani 1 1 d . . . . .
C42 C 0.1869(2) 0.4579(2) 0.09084(19) 0.0391(6) Uani 1 1 d . . . . .
C43 C 0.2120(3) 0.5416(2) 0.1655(2) 0.0476(8) Uani 1 1 d . . . . .
H43A H 0.258798 0.545437 0.215267 0.071 Uiso 1 1 calc R U . . .
H43B H 0.146118 0.537262 0.174842 0.071 Uiso 1 1 calc R U . . .
H43C H 0.247009 0.595096 0.153575 0.071 Uiso 1 1 calc R U . . .
C44 C 0.1041(3) 0.4339(2) 0.0183(2) 0.0446(7) Uani 1 1 d . . . . .
H44 H 0.065655 0.466682 0.020450 0.054 Uiso 1 1 calc R U . . .
C45 C 0.0769(3) 0.3631(2) -0.0567(2) 0.0467(8) Uani 1 1 d . . . . .
C46 C -0.0139(3) 0.3373(3) -0.1347(2) 0.0677(11) Uani 1 1 d . . . . .
H46A H 0.015381 0.351562 -0.177748 0.102 Uiso 1 1 calc R U . . .
H46B H -0.052404 0.370777 -0.120318 0.102 Uiso 1 1 calc R U . . .
H46C H -0.062386 0.273179 -0.155616 0.102 Uiso 1 1 calc R U . . .
C47 C 0.1386(3) 0.3181(2) -0.0583(2) 0.0461(7) Uani 1 1 d . . . . .
H47 H 0.123634 0.271765 -0.108605 0.055 Uiso 1 1 calc R U . . .
C48 C 0.2225(2) 0.3398(2) 0.01297(19) 0.0381(6) Uani 1 1 d . . . . .
C49 C 0.2874(3) 0.2892(3) -0.0017(2) 0.0516(8) Uani 1 1 d . . . . .
H49A H 0.357003 0.323210 0.041419 0.077 Uiso 1 1 calc R U . . .
H49B H 0.296244 0.282068 -0.056391 0.077 Uiso 1 1 calc R U . . .
H49C H 0.250074 0.230325 0.000620 0.077 Uiso 1 1 calc R U . . .
C50 C 0.4645(2) 0.5668(2) 0.2367(2) 0.0403(7) Uani 1 1 d . . . . .
C51 C 0.5244(2) 0.6180(2) 0.3238(2) 0.0444(7) Uani 1 1 d . . . . .
C52 C 0.5213(3) 0.5749(3) 0.3884(2) 0.0527(8) Uani 1 1 d . . . . .
H52A H 0.461030 0.570438 0.407667 0.079 Uiso 1 1 calc R U . . .
H52B H 0.587001 0.611571 0.435626 0.079 Uiso 1 1 calc R U . . .
H52C H 0.513815 0.515074 0.363151 0.079 Uiso 1 1 calc R U . . .
C53 C 0.5919(3) 0.7114(2) 0.3517(2) 0.0533(8) Uani 1 1 d . . . . .
H53 H 0.629231 0.744344 0.409353 0.064 Uiso 1 1 calc R U . . .
C54 C 0.6054(3) 0.7568(3) 0.2969(3) 0.0629(10) Uani 1 1 d . . . . .
C55 C 0.6800(4) 0.8586(3) 0.3280(4) 0.0899(15) Uani 1 1 d . . . . .
H55A H 0.675621 0.888936 0.381540 0.135 Uiso 1 1 calc R U . . .
H55B H 0.658545 0.881770 0.287437 0.135 Uiso 1 1 calc R U . . .
H55C H 0.752857 0.869326 0.334678 0.135 Uiso 1 1 calc R U . . .
C56 C 0.5520(3) 0.7056(2) 0.2120(3) 0.0565(9) Uani 1 1 d . . . . .
H56 H 0.562403 0.734582 0.173910 0.068 Uiso 1 1 calc R U . . .
C57 C 0.4827(3) 0.6119(2) 0.1801(2) 0.0476(8) Uani 1 1 d . . . . .
C58 C 0.4370(3) 0.5651(3) 0.0842(2) 0.0571(9) Uani 1 1 d . . . . .
H58A H 0.423801 0.503069 0.067852 0.086 Uiso 1 1 calc R U . . .
H58B H 0.487735 0.596386 0.059695 0.086 Uiso 1 1 calc R U . . .
H58C H 0.370480 0.566312 0.064329 0.086 Uiso 1 1 calc R U . . .
C59 C 0.6253(2) 0.4661(2) 0.2282(2) 0.0413(7) Uani 1 1 d . . . . .
C60 C 0.7094(3) 0.5244(2) 0.3043(2) 0.0479(8) Uani 1 1 d . . . . .
H60 H 0.714471 0.506912 0.350474 0.057 Uiso 1 1 calc R U . . .
C61 C 0.7859(3) 0.6091(2) 0.3110(2) 0.0565(9) Uani 1 1 d . . . . .
H61 H 0.841830 0.648262 0.361824 0.068 Uiso 1 1 calc R U . . .
C62 C 0.7789(3) 0.6348(3) 0.2429(3) 0.0616(10) Uani 1 1 d . . . . .
H62 H 0.830578 0.691012 0.247390 0.074 Uiso 1 1 calc R U . . .
C63 C 0.6959(3) 0.5780(3) 0.1684(3) 0.0599(10) Uani 1 1 d . . . . .
H63 H 0.691642 0.595957 0.122563 0.072 Uiso 1 1 calc R U . . .
C64 C 0.6190(3) 0.4946(2) 0.1606(2) 0.0478(8) Uani 1 1 d . . . . .
H64 H 0.562370 0.457099 0.109914 0.057 Uiso 1 1 calc R U . . .
C65 C 0.5755(2) 0.3377(2) 0.3107(2) 0.0416(7) Uani 1 1 d . . . . .
C66 C 0.5226(3) 0.3320(3) 0.3697(2) 0.0513(8) Uani 1 1 d . . . . .
H66 H 0.461098 0.339630 0.362704 0.062 Uiso 1 1 calc R U . . .
C67 C 0.5604(4) 0.3149(3) 0.4394(2) 0.0644(11) Uani 1 1 d . . . . .
H67 H 0.522763 0.308813 0.477803 0.077 Uiso 1 1 calc R U . . .
C68 C 0.6541(3) 0.3071(3) 0.4515(2) 0.0627(10) Uani 1 1 d . . . . .
H68 H 0.680534 0.297362 0.499103 0.075 Uiso 1 1 calc R U . . .
C69 C 0.7083(3) 0.3136(3) 0.3938(2) 0.0577(9) Uani 1 1 d . . . . .
H69 H 0.771468 0.308537 0.402446 0.069 Uiso 1 1 calc R U . . .
C70 C 0.6693(3) 0.3276(2) 0.3232(2) 0.0489(8) Uani 1 1 d . . . . .
H70 H 0.705259 0.330395 0.283439 0.059 Uiso 1 1 calc R U . . .
C74 C 0.4990(3) 0.11758(17) 0.00033(15) 0.0804(14) Uani 1 1 d G . . . .
H74 H 0.490191 0.068132 -0.044303 0.096 Uiso 1 1 calc R U . . .
C73 C 0.4718(2) 0.10553(12) 0.07082(18) 0.0716(12) Uani 1 1 d G . . . .
H73 H 0.444726 0.048020 0.073365 0.086 Uiso 1 1 calc R U . . .
C72 C 0.4849(2) 0.17944(15) 0.13753(14) 0.0561(9) Uani 1 1 d G . . . .
H72 H 0.466682 0.171379 0.184696 0.067 Uiso 1 1 calc R U . . .
C71 C 0.52530(19) 0.26540(13) 0.13373(13) 0.0437(7) Uani 1 1 d G . . . .
C76 C 0.5525(2) 0.27745(15) 0.06323(16) 0.0669(11) Uani 1 1 d G . . . .
H76 H 0.579569 0.334966 0.060692 0.080 Uiso 1 1 calc R U . . .
C75 C 0.5394(3) 0.2035(2) -0.00347(14) 0.0891(15) Uani 1 1 d G . . . .
H75 H 0.557613 0.211608 -0.050640 0.107 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ge1 C3 95.49(12) . . ?
C1 Ge1 C11 106.54(12) . . ?
C1 Ge1 C20 122.64(11) . . ?
C11 Ge1 C3 125.34(13) . . ?
C11 Ge1 C20 108.04(10) . . ?
C20 Ge1 C3 99.98(11) . . ?
C9 Ge2 C6 103.63(12) . . ?
C9 Ge2 C41 114.69(13) . . ?
C9 Ge2 C50 117.93(12) . . ?
C41 Ge2 C6 101.88(11) . . ?
C50 Ge2 C6 111.18(12) . . ?
C50 Ge2 C41 106.39(13) . . ?
C1 P1 C4 104.12(14) . . ?
C1 P1 C29 118.89(15) . . ?
C1 P1 C35 113.71(14) . . ?
C4 P1 C29 106.64(13) . . ?
C4 P1 C35 109.84(14) . . ?
C35 P1 C29 103.35(14) . . ?
C9 P2 C59 113.28(15) . . ?
C9 P2 C65 116.16(15) . . ?
C9 P2 C71 112.27(13) . . ?
C59 P2 C65 104.99(15) . . ?
C59 P2 C71 109.39(12) . . ?
C65 P2 C71 99.67(13) . . ?
P1 C1 Ge1 111.03(15) . . ?
C2 C1 Ge1 126.3(2) . . ?
C2 C1 P1 122.6(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Ge1 C3 H3 98.7(16) . . ?
C4 C3 Ge1 105.27(18) . . ?
C4 C3 H3 105.1(16) . . ?
C8 C3 Ge1 123.9(2) . . ?
C8 C3 H3 110.4(17) . . ?
C8 C3 C4 111.4(3) . . ?
C3 C4 P1 112.8(2) . . ?
C5 C4 P1 123.2(2) . . ?
C5 C4 C3 123.7(3) . . ?
C4 C5 H5 117.8 . . ?
C4 C5 C6 124.4(3) . . ?
C6 C5 H5 117.8 . . ?
Ge2 C6 H6 99(2) . . ?
C5 C6 Ge2 110.61(19) . . ?
C5 C6 H6 112(2) . . ?
C7 C6 Ge2 112.96(19) . . ?
C7 C6 C5 110.6(2) . . ?
C7 C6 H6 112(2) . . ?
C6 C7 H7 117.5 . . ?
C8 C7 C6 125.0(3) . . ?
C8 C7 H7 117.5 . . ?
C3 C8 H8 117.9 . . ?
C7 C8 C3 124.1(3) . . ?
C7 C8 H8 117.9 . . ?
P2 C9 Ge2 131.10(18) . . ?
C10 C9 Ge2 114.0(2) . . ?
C10 C9 P2 114.9(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Ge1 122.8(2) . . ?
C12 C11 C18 119.1(3) . . ?
C18 C11 Ge1 117.9(2) . . ?
C11 C12 C13 122.1(3) . . ?
C14 C12 C11 120.1(3) . . ?
C14 C12 C13 117.8(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14 119.2 . . ?
C12 C14 C15 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 121.5(3) . . ?
C17 C15 C14 117.7(3) . . ?
C17 C15 C16 120.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17 118.5 . . ?
C15 C17 C18 122.9(3) . . ?
C18 C17 H17 118.5 . . ?
C11 C18 C19 123.1(3) . . ?
C17 C18 C11 118.5(3) . . ?
C17 C18 C19 118.3(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C21 120.0 . . ?
C21 C23 H23 120.0 . . ?
C23 C24 C25 120.1(2) . . ?
C26 C24 C23 120.0 . . ?
C26 C24 C25 119.8(2) . . ?
C24 C26 H26 120.0 . . ?
C27 C26 C24 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C20 120.0 . . ?
C26 C27 C28 115.65(19) . . ?
C20 C27 C28 124.34(19) . . ?
C27 C20 Ge1 117.86(10) . . ?
C27 C20 C21 120.0 . . ?
C21 C20 Ge1 121.65(10) . . ?
C23 C21 C22 116.22(19) . . ?
C20 C21 C22 123.74(19) . . ?
C20 C21 C23 120.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P1 118.7(2) . . ?
C34 C29 P1 122.5(2) . . ?
C34 C29 C30 118.6(3) . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 120.6(4) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 P1 123.5(3) . . ?
C36 C35 C40 118.5(3) . . ?
C40 C35 P1 118.0(2) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C35 C40 C39 121.3(3) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 Ge2 117.9(2) . . ?
C48 C41 Ge2 124.4(2) . . ?
C48 C41 C42 117.7(3) . . ?
C41 C42 C43 124.0(3) . . ?
C44 C42 C41 120.2(3) . . ?
C44 C42 C43 115.7(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44 118.8 . . ?
C45 C44 C42 122.4(3) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C46 121.8(3) . . ?
C47 C45 C44 117.1(3) . . ?
C47 C45 C46 121.1(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47 118.8 . . ?
C45 C47 C48 122.4(3) . . ?
C48 C47 H47 118.8 . . ?
C41 C48 C49 124.5(3) . . ?
C47 C48 C41 119.9(3) . . ?
C47 C48 C49 115.5(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 Ge2 119.0(2) . . ?
C57 C50 Ge2 123.1(2) . . ?
C57 C50 C51 117.7(3) . . ?
C50 C51 C52 122.3(3) . . ?
C53 C51 C50 119.9(3) . . ?
C53 C51 C52 117.8(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53 118.8 . . ?
C54 C53 C51 122.4(4) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C55 121.9(4) . . ?
C56 C54 C53 117.2(3) . . ?
C56 C54 C55 120.8(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56 118.5 . . ?
C54 C56 C57 123.1(4) . . ?
C57 C56 H56 118.5 . . ?
C50 C57 C58 124.6(3) . . ?
C56 C57 C50 119.4(3) . . ?
C56 C57 C58 115.8(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 P2 121.3(3) . . ?
C64 C59 P2 119.8(2) . . ?
C64 C59 C60 118.8(3) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.8(3) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.1(4) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(4) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.7(4) . . ?
C64 C63 H63 119.6 . . ?
C59 C64 H64 119.8 . . ?
C63 C64 C59 120.3(3) . . ?
C63 C64 H64 119.8 . . ?
C66 C65 P2 120.1(2) . . ?
C66 C65 C70 118.9(3) . . ?
C70 C65 P2 121.0(2) . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.5(3) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.8(3) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.3(4) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.1(3) . . ?
C70 C69 H69 120.0 . . ?
C65 C70 H70 119.8 . . ?
C69 C70 C65 120.4(3) . . ?
C69 C70 H70 119.8 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 P2 117.43(13) . . ?
C76 C71 P2 122.02(13) . . ?
C76 C71 C72 120.0 . . ?
C71 C76 H76 120.0 . . ?
C71 C76 C75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
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 C1 1.914(3) . ?
Ge1 C3 2.037(3) . ?
Ge1 C11 2.001(3) . ?
Ge1 C20 2.0281(14) . ?
Ge2 C6 2.090(3) . ?
Ge2 C9 1.901(3) . ?
Ge2 C41 2.014(3) . ?
Ge2 C50 1.995(3) . ?
P1 C1 1.672(3) . ?
P1 C4 1.793(3) . ?
P1 C29 1.830(3) . ?
P1 C35 1.812(3) . ?
P2 C9 1.682(3) . ?
P2 C59 1.806(3) . ?
P2 C65 1.828(3) . ?
P2 C71 1.8477(18) . ?
C1 C2 1.513(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3 0.96(3) . ?
C3 C4 1.504(4) . ?
C3 C8 1.490(4) . ?
C4 C5 1.337(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.497(4) . ?
C6 H6 1.03(4) . ?
C6 C7 1.494(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.329(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.533(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.397(4) . ?
C11 C18 1.414(4) . ?
C12 C13 1.511(4) . ?
C12 C14 1.389(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.392(5) . ?
C15 C16 1.512(4) . ?
C15 C17 1.374(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.395(4) . ?
C18 C19 1.508(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C21 1.512(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C23 C21 1.3900 . ?
C24 C26 1.3900 . ?
C24 C25 1.539(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 C20 1.3900 . ?
C27 C28 1.509(4) . ?
C20 C21 1.3900 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.389(4) . ?
C29 C34 1.378(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.364(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.366(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(4) . ?
C35 C40 1.387(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.399(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.363(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.411(4) . ?
C41 C48 1.407(4) . ?
C42 C43 1.516(4) . ?
C42 C44 1.393(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C45 1.385(5) . ?
C45 C46 1.514(5) . ?
C45 C47 1.385(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.400(4) . ?
C48 C49 1.515(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.416(4) . ?
C50 C57 1.409(4) . ?
C51 C52 1.502(5) . ?
C51 C53 1.393(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53 0.9300 . ?
C53 C54 1.381(6) . ?
C54 C55 1.520(5) . ?
C54 C56 1.372(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9300 . ?
C56 C57 1.398(5) . ?
C57 C58 1.517(5) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.395(4) . ?
C59 C64 1.391(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.393(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.370(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.368(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.373(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.378(4) . ?
C65 C70 1.404(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.386(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.382(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.372(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.374(5) . ?
C70 H70 0.9300 . ?
C74 H74 0.9300 . ?
C74 C73 1.3900 . ?
C74 C75 1.3900 . ?
C73 H73 0.9300 . ?
C73 C72 1.3900 . ?
C72 H72 0.9300 . ?
C72 C71 1.3900 . ?
C71 C76 1.3900 . ?
C76 H76 0.9300 . ?
C76 C75 1.3900 . ?
C75 H75 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C3 C4 P1 -35.1(2) . . . . ?
Ge1 C3 C4 C5 138.8(3) . . . . ?
Ge1 C3 C8 C7 -132.7(3) . . . . ?
Ge1 C11 C12 C13 -2.8(4) . . . . ?
Ge1 C11 C12 C14 176.8(2) . . . . ?
Ge1 C11 C18 C17 -177.5(2) . . . . ?
Ge1 C11 C18 C19 2.7(4) . . . . ?
Ge1 C20 C21 C22 -10.5(3) . . . . ?
Ge1 C20 C21 C23 171.79(15) . . . . ?
Ge2 C6 C7 C8 -118.5(3) . . . . ?
Ge2 C41 C42 C43 10.1(4) . . . . ?
Ge2 C41 C42 C44 -173.3(2) . . . . ?
Ge2 C41 C48 C47 173.3(2) . . . . ?
Ge2 C41 C48 C49 -10.3(4) . . . . ?
Ge2 C50 C51 C52 11.4(4) . . . . ?
Ge2 C50 C51 C53 -170.7(2) . . . . ?
Ge2 C50 C57 C56 170.9(2) . . . . ?
Ge2 C50 C57 C58 -12.7(4) . . . . ?
P1 C4 C5 C6 179.0(2) . . . . ?
P1 C29 C30 C31 -175.5(3) . . . . ?
P1 C29 C34 C33 174.6(3) . . . . ?
P1 C35 C36 C37 -178.8(3) . . . . ?
P1 C35 C40 C39 178.7(3) . . . . ?
P2 C59 C60 C61 -178.6(2) . . . . ?
P2 C59 C64 C63 179.4(3) . . . . ?
P2 C65 C66 C67 178.2(3) . . . . ?
P2 C65 C70 C69 179.8(3) . . . . ?
P2 C71 C76 C75 -171.28(19) . . . . ?
C1 P1 C4 C3 33.8(2) . . . . ?
C1 P1 C4 C5 -140.1(3) . . . . ?
C1 P1 C29 C30 32.7(3) . . . . ?
C1 P1 C29 C34 -142.3(3) . . . . ?
C1 P1 C35 C36 -135.4(3) . . . . ?
C1 P1 C35 C40 45.5(3) . . . . ?
C3 C4 C5 C6 5.8(4) . . . . ?
C4 P1 C1 Ge1 -14.7(2) . . . . ?
C4 P1 C1 C2 165.0(3) . . . . ?
C4 P1 C29 C30 149.8(3) . . . . ?
C4 P1 C29 C34 -25.2(3) . . . . ?
C4 P1 C35 C36 108.4(3) . . . . ?
C4 P1 C35 C40 -70.8(3) . . . . ?
C4 C3 C8 C7 -5.5(4) . . . . ?
C4 C5 C6 Ge2 116.4(3) . . . . ?
C4 C5 C6 C7 -9.5(4) . . . . ?
C5 C6 C7 C8 6.1(4) . . . . ?
C6 C7 C8 C3 1.2(5) . . . . ?
C8 C3 C4 P1 -171.8(2) . . . . ?
C8 C3 C4 C5 2.1(4) . . . . ?
C9 P2 C59 C60 114.8(3) . . . . ?
C9 P2 C59 C64 -62.9(3) . . . . ?
C9 P2 C65 C66 -9.8(3) . . . . ?
C9 P2 C65 C70 169.5(3) . . . . ?
C9 P2 C71 C72 -77.63(19) . . . . ?
C9 P2 C71 C76 93.87(19) . . . . ?
C11 C12 C14 C15 0.1(5) . . . . ?
C12 C11 C18 C17 -2.2(4) . . . . ?
C12 C11 C18 C19 178.0(3) . . . . ?
C12 C14 C15 C16 -179.8(3) . . . . ?
C12 C14 C15 C17 -1.3(5) . . . . ?
C13 C12 C14 C15 179.7(3) . . . . ?
C14 C15 C17 C18 0.7(5) . . . . ?
C15 C17 C18 C11 1.0(5) . . . . ?
C15 C17 C18 C19 -179.2(3) . . . . ?
C16 C15 C17 C18 179.2(3) . . . . ?
C18 C11 C12 C13 -177.9(3) . . . . ?
C18 C11 C12 C14 1.7(4) . . . . ?
C23 C24 C26 C27 0.0 . . . . ?
C24 C23 C21 C22 -177.8(2) . . . . ?
C24 C23 C21 C20 0.0 . . . . ?
C24 C26 C27 C20 0.0 . . . . ?
C24 C26 C27 C28 178.9(3) . . . . ?
C26 C27 C20 Ge1 -172.10(15) . . . . ?
C26 C27 C20 C21 0.0 . . . . ?
C27 C20 C21 C22 177.7(3) . . . . ?
C27 C20 C21 C23 0.0 . . . . ?
C21 C23 C24 C26 0.0 . . . . ?
C21 C23 C24 C25 -176.8(3) . . . . ?
C25 C24 C26 C27 176.8(3) . . . . ?
C28 C27 C20 Ge1 9.1(3) . . . . ?
C28 C27 C20 C21 -178.8(3) . . . . ?
C29 P1 C1 Ge1 103.75(18) . . . . ?
C29 P1 C1 C2 -76.5(3) . . . . ?
C29 P1 C4 C3 -92.8(2) . . . . ?
C29 P1 C4 C5 93.3(3) . . . . ?
C29 P1 C35 C36 -5.1(3) . . . . ?
C29 P1 C35 C40 175.8(2) . . . . ?
C29 C30 C31 C32 1.5(7) . . . . ?
C30 C29 C34 C33 -0.4(6) . . . . ?
C30 C31 C32 C33 -1.8(8) . . . . ?
C31 C32 C33 C34 1.0(8) . . . . ?
C32 C33 C34 C29 0.1(7) . . . . ?
C34 C29 C30 C31 -0.4(6) . . . . ?
C35 P1 C1 Ge1 -134.21(16) . . . . ?
C35 P1 C1 C2 45.5(3) . . . . ?
C35 P1 C4 C3 155.9(2) . . . . ?
C35 P1 C4 C5 -18.0(3) . . . . ?
C35 P1 C29 C30 -94.4(3) . . . . ?
C35 P1 C29 C34 90.6(3) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C36 C35 C40 C39 -0.5(5) . . . . ?
C36 C37 C38 C39 0.3(6) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C38 C39 C40 C35 0.6(5) . . . . ?
C40 C35 C36 C37 0.4(5) . . . . ?
C41 C42 C44 C45 -1.5(5) . . . . ?
C42 C41 C48 C47 -5.2(4) . . . . ?
C42 C41 C48 C49 171.2(3) . . . . ?
C42 C44 C45 C46 179.4(3) . . . . ?
C42 C44 C45 C47 -2.3(5) . . . . ?
C43 C42 C44 C45 175.4(3) . . . . ?
C44 C45 C47 C48 2.3(5) . . . . ?
C45 C47 C48 C41 1.5(5) . . . . ?
C45 C47 C48 C49 -175.2(3) . . . . ?
C46 C45 C47 C48 -179.4(3) . . . . ?
C48 C41 C42 C43 -171.4(3) . . . . ?
C48 C41 C42 C44 5.2(4) . . . . ?
C50 C51 C53 C54 -1.7(5) . . . . ?
C51 C50 C57 C56 -4.8(4) . . . . ?
C51 C50 C57 C58 171.6(3) . . . . ?
C51 C53 C54 C55 -179.5(4) . . . . ?
C51 C53 C54 C56 -2.2(5) . . . . ?
C52 C51 C53 C54 176.3(3) . . . . ?
C53 C54 C56 C57 2.6(6) . . . . ?
C54 C56 C57 C50 0.9(5) . . . . ?
C54 C56 C57 C58 -175.7(4) . . . . ?
C55 C54 C56 C57 179.9(4) . . . . ?
C57 C50 C51 C52 -172.7(3) . . . . ?
C57 C50 C51 C53 5.1(4) . . . . ?
C59 P2 C9 Ge2 -5.7(3) . . . . ?
C59 P2 C9 C10 170.9(2) . . . . ?
C59 P2 C65 C66 116.2(3) . . . . ?
C59 P2 C65 C70 -64.5(3) . . . . ?
C59 P2 C71 C72 155.72(16) . . . . ?
C59 P2 C71 C76 -32.79(19) . . . . ?
C59 C60 C61 C62 -0.3(5) . . . . ?
C60 C59 C64 C63 1.6(5) . . . . ?
C60 C61 C62 C63 0.9(6) . . . . ?
C61 C62 C63 C64 -0.2(6) . . . . ?
C62 C63 C64 C59 -1.1(6) . . . . ?
C64 C59 C60 C61 -0.9(5) . . . . ?
C65 P2 C9 Ge2 115.9(2) . . . . ?
C65 P2 C9 C10 -67.4(3) . . . . ?
C65 P2 C59 C60 -12.9(3) . . . . ?
C65 P2 C59 C64 169.4(2) . . . . ?
C65 P2 C71 C72 45.95(18) . . . . ?
C65 P2 C71 C76 -142.55(17) . . . . ?
C65 C66 C67 C68 2.5(6) . . . . ?
C66 C65 C70 C69 -0.9(5) . . . . ?
C66 C67 C68 C69 -1.8(7) . . . . ?
C67 C68 C69 C70 -0.3(6) . . . . ?
C68 C69 C70 C65 1.7(6) . . . . ?
C70 C65 C66 C67 -1.2(6) . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C72 C71 P2 171.68(18) . . . . ?
C73 C72 C71 C76 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C71 P2 C9 Ge2 -130.3(2) . . . . ?
C71 P2 C9 C10 46.4(3) . . . . ?
C71 P2 C59 C60 -119.1(3) . . . . ?
C71 P2 C59 C64 63.2(3) . . . . ?
C71 P2 C65 C66 -130.6(3) . . . . ?
C71 P2 C65 C70 48.7(3) . . . . ?
C71 C76 C75 C74 0.0 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 686.3 154.0 ?
