#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/06/7050691.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_7050691
loop_
_publ_author_name
'Prince, Paul D.'
'Sean McGrady, G.'
'Steed, Jonathan W.'
_publ_section_title
;
 Weak interactions induce asymmetry in the crystal structures of
 triaryl derivatives of group 14 elements
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              457
_journal_paper_doi               10.1039/b105457k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C18 H15 Cl Ge'
_chemical_formula_weight         339.34
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.637(4)
_cell_length_b                   18.317(4)
_cell_length_c                   18.129(4)
_cell_measurement_temperature    100(2)
_cell_volume                     6123(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '1.8o phi + omega scans 30s/o'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36282
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  0.3129
_exptl_absorpt_correction_T_min  0.1812
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.70
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00047(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         12004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+16.1287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                9048
_reflns_number_total             12004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105457k.txt
_cod_data_source_block           ppgecl1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6122(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.39767(2) 0.72098(3) 0.19041(3) 0.02300(13) Uani 1 1 d . . .
Cl1 Cl 0.47197(7) 0.65505(8) 0.13659(8) 0.0388(3) Uani 1 1 d . . .
C1 C 0.4083(2) 0.8193(3) 0.1549(2) 0.0228(10) Uani 1 1 d . . .
Ge2 Ge 0.20581(2) 0.88605(3) 0.31573(3) 0.02192(13) Uani 1 1 d . . .
Cl2 Cl 0.12746(7) 0.94891(8) 0.36716(8) 0.0411(3) Uani 1 1 d . . .
C2 C 0.3486(2) 0.8577(3) 0.1185(3) 0.0277(11) Uani 1 1 d . . .
H2 H 0.3020 0.8356 0.1115 0.033 Uiso 1 1 calc R . .
Ge3 Ge 0.27355(3) 0.39576(3) 0.35289(3) 0.02462(13) Uani 1 1 d . . .
Cl3 Cl 0.33438(8) 0.46876(9) 0.43009(8) 0.0481(4) Uani 1 1 d . . .
C3 C 0.3570(2) 0.9279(3) 0.0928(3) 0.0281(11) Uani 1 1 d . . .
H3 H 0.3163 0.9535 0.0675 0.034 Uiso 1 1 calc R . .
Ge4 Ge 0.11527(3) 0.21347(3) 0.14663(3) 0.02624(14) Uani 1 1 d . . .
Cl4 Cl 0.04814(8) 0.14973(9) 0.06318(8) 0.0468(4) Uani 1 1 d . . .
C4 C 0.4251(3) 0.9608(3) 0.1039(3) 0.0303(11) Uani 1 1 d . . .
H4 H 0.4308 1.0089 0.0861 0.036 Uiso 1 1 calc R . .
C5 C 0.4844(3) 0.9239(3) 0.1405(3) 0.0308(11) Uani 1 1 d . . .
H5 H 0.5307 0.9467 0.1481 0.037 Uiso 1 1 calc R . .
C6 C 0.4761(2) 0.8534(3) 0.1661(3) 0.0272(11) Uani 1 1 d . . .
H6 H 0.5169 0.8281 0.1915 0.033 Uiso 1 1 calc R . .
C7 C 0.3018(2) 0.6834(3) 0.1562(2) 0.0227(10) Uani 1 1 d . . .
C8 C 0.2735(3) 0.6861(3) 0.0805(3) 0.0284(11) Uani 1 1 d . . .
H8 H 0.3027 0.7041 0.0458 0.034 Uiso 1 1 calc R . .
C9 C 0.2035(3) 0.6630(3) 0.0555(3) 0.0332(12) Uani 1 1 d . . .
H9 H 0.1849 0.6650 0.0039 0.040 Uiso 1 1 calc R . .
C10 C 0.1606(3) 0.6369(3) 0.1058(3) 0.0310(11) Uani 1 1 d . . .
H10 H 0.1123 0.6217 0.0886 0.037 Uiso 1 1 calc R . .
C11 C 0.1874(3) 0.6327(3) 0.1807(3) 0.0306(11) Uani 1 1 d . . .
H11 H 0.1579 0.6136 0.2147 0.037 Uiso 1 1 calc R . .
C12 C 0.2577(2) 0.6565(3) 0.2067(3) 0.0244(10) Uani 1 1 d . . .
H12 H 0.2757 0.6545 0.2584 0.029 Uiso 1 1 calc R . .
C13 C 0.4280(2) 0.7096(3) 0.2966(3) 0.0239(10) Uani 1 1 d . . .
C14 C 0.4328(2) 0.6410(3) 0.3300(3) 0.0279(11) Uani 1 1 d . . .
H14 H 0.4238 0.5986 0.2999 0.033 Uiso 1 1 calc R . .
C15 C 0.4506(3) 0.6337(3) 0.4066(3) 0.0339(12) Uani 1 1 d . . .
H15 H 0.4537 0.5866 0.4288 0.041 Uiso 1 1 calc R . .
C16 C 0.4639(2) 0.6956(3) 0.4506(3) 0.0335(12) Uani 1 1 d . . .
H16 H 0.4757 0.6906 0.5031 0.040 Uiso 1 1 calc R . .
C17 C 0.4601(2) 0.7643(3) 0.4190(3) 0.0324(12) Uani 1 1 d . . .
H17 H 0.4692 0.8065 0.4495 0.039 Uiso 1 1 calc R . .
C18 C 0.4428(2) 0.7713(3) 0.3416(3) 0.0268(11) Uani 1 1 d . . .
H18 H 0.4410 0.8184 0.3194 0.032 Uiso 1 1 calc R . .
C19 C 0.1983(2) 0.7867(2) 0.3495(2) 0.0202(9) Uani 1 1 d . . .
C20 C 0.1325(2) 0.7486(3) 0.3354(3) 0.0280(11) Uani 1 1 d . . .
H20 H 0.0902 0.7726 0.3114 0.034 Uiso 1 1 calc R . .
C21 C 0.1288(3) 0.6764(3) 0.3563(3) 0.0341(12) Uani 1 1 d . . .
H21 H 0.0839 0.6510 0.3462 0.041 Uiso 1 1 calc R . .
C22 C 0.1894(3) 0.6405(3) 0.3916(3) 0.0324(12) Uani 1 1 d . . .
H22 H 0.1867 0.5904 0.4044 0.039 Uiso 1 1 calc R . .
C23 C 0.2549(3) 0.6785(3) 0.4082(3) 0.0309(11) Uani 1 1 d . . .
H23 H 0.2963 0.6548 0.4344 0.037 Uiso 1 1 calc R . .
C24 C 0.2594(2) 0.7506(3) 0.3867(2) 0.0213(10) Uani 1 1 d . . .
H24 H 0.3043 0.7758 0.3971 0.026 Uiso 1 1 calc R . .
C25 C 0.2989(2) 0.9293(2) 0.3525(2) 0.0215(9) Uani 1 1 d . . .
C26 C 0.3198(3) 0.9375(3) 0.4290(3) 0.0298(11) Uani 1 1 d . . .
H26 H 0.2875 0.9237 0.4626 0.036 Uiso 1 1 calc R . .
C27 C 0.3874(3) 0.9657(3) 0.4564(3) 0.0343(12) Uani 1 1 d . . .
H27 H 0.4017 0.9702 0.5086 0.041 Uiso 1 1 calc R . .
C28 C 0.4342(2) 0.9873(3) 0.4077(3) 0.0286(11) Uani 1 1 d . . .
H28 H 0.4804 1.0070 0.4266 0.034 Uiso 1 1 calc R . .
C29 C 0.4138(2) 0.9801(3) 0.3318(3) 0.0305(11) Uani 1 1 d . . .
H29 H 0.4457 0.9954 0.2984 0.037 Uiso 1 1 calc R . .
C30 C 0.3460(2) 0.9504(3) 0.3040(3) 0.0249(10) Uani 1 1 d . . .
H30 H 0.3323 0.9446 0.2517 0.030 Uiso 1 1 calc R . .
C31 C 0.1774(2) 0.8989(3) 0.2098(2) 0.0205(9) Uani 1 1 d . . .
C32 C 0.1782(2) 0.9676(3) 0.1786(3) 0.0267(10) Uani 1 1 d . . .
H32 H 0.1948 1.0079 0.2094 0.032 Uiso 1 1 calc R . .
C33 C 0.1551(3) 0.9789(3) 0.1031(3) 0.0295(11) Uani 1 1 d . . .
H33 H 0.1560 1.0264 0.0824 0.035 Uiso 1 1 calc R . .
C34 C 0.1308(2) 0.9201(3) 0.0584(3) 0.0291(11) Uani 1 1 d . . .
H34 H 0.1139 0.9277 0.0069 0.035 Uiso 1 1 calc R . .
C35 C 0.1308(2) 0.8503(3) 0.0880(3) 0.0274(11) Uani 1 1 d . . .
H35 H 0.1152 0.8100 0.0568 0.033 Uiso 1 1 calc R . .
C36 C 0.1539(2) 0.8396(3) 0.1637(3) 0.0230(10) Uani 1 1 d . . .
H36 H 0.1538 0.7919 0.1843 0.028 Uiso 1 1 calc R . .
C37 C 0.3181(2) 0.4023(2) 0.2631(3) 0.0211(10) Uani 1 1 d . . .
C38 C 0.3278(3) 0.4699(3) 0.2305(3) 0.0283(11) Uani 1 1 d . . .
H38 H 0.3116 0.5130 0.2521 0.034 Uiso 1 1 calc R . .
C39 C 0.3609(3) 0.4748(3) 0.1671(3) 0.0331(12) Uani 1 1 d . . .
H39 H 0.3676 0.5212 0.1457 0.040 Uiso 1 1 calc R . .
C40 C 0.3840(3) 0.4128(3) 0.1353(3) 0.0318(12) Uani 1 1 d . . .
H40 H 0.4070 0.4164 0.0920 0.038 Uiso 1 1 calc R . .
C41 C 0.3740(2) 0.3445(3) 0.1661(3) 0.0261(11) Uani 1 1 d . . .
H41 H 0.3896 0.3015 0.1438 0.031 Uiso 1 1 calc R . .
C42 C 0.3411(2) 0.3402(3) 0.2295(2) 0.0220(10) Uani 1 1 d . . .
H42 H 0.3340 0.2937 0.2506 0.026 Uiso 1 1 calc R . .
C43 C 0.2838(2) 0.2989(3) 0.3956(2) 0.0215(10) Uani 1 1 d . . .
C44 C 0.3524(2) 0.2690(3) 0.4180(3) 0.0293(11) Uani 1 1 d . . .
H44 H 0.3944 0.2974 0.4147 0.035 Uiso 1 1 calc R . .
C45 C 0.3597(3) 0.1982(3) 0.4452(3) 0.0380(13) Uani 1 1 d . . .
H45 H 0.4065 0.1782 0.4606 0.046 Uiso 1 1 calc R . .
C46 C 0.2978(3) 0.1565(3) 0.4498(3) 0.0357(12) Uani 1 1 d . . .
H46 H 0.3025 0.1078 0.4678 0.043 Uiso 1 1 calc R . .
C47 C 0.2302(3) 0.1859(3) 0.4283(3) 0.0291(11) Uani 1 1 d . . .
H47 H 0.1882 0.1575 0.4319 0.035 Uiso 1 1 calc R . .
C48 C 0.2228(2) 0.2565(3) 0.4015(2) 0.0246(10) Uani 1 1 d . . .
H48 H 0.1757 0.2763 0.3869 0.030 Uiso 1 1 calc R . .
C49 C 0.1751(2) 0.4312(2) 0.3415(3) 0.0236(10) Uani 1 1 d . . .
C50 C 0.1373(2) 0.4333(3) 0.4028(3) 0.0252(10) Uani 1 1 d . . .
H50 H 0.1608 0.4181 0.4503 0.030 Uiso 1 1 calc R . .
C51 C 0.0663(3) 0.4570(3) 0.3948(3) 0.0302(11) Uani 1 1 d . . .
H51 H 0.0413 0.4582 0.4368 0.036 Uiso 1 1 calc R . .
C52 C 0.0313(3) 0.4792(3) 0.3257(3) 0.0326(12) Uani 1 1 d . . .
H52 H -0.0177 0.4952 0.3201 0.039 Uiso 1 1 calc R . .
C53 C 0.0686(3) 0.4779(3) 0.2646(3) 0.0352(12) Uani 1 1 d . . .
H53 H 0.0451 0.4935 0.2172 0.042 Uiso 1 1 calc R . .
C54 C 0.1393(3) 0.4540(3) 0.2723(3) 0.0288(11) Uani 1 1 d . . .
H54 H 0.1641 0.4531 0.2301 0.035 Uiso 1 1 calc R . .
C55 C 0.0732(2) 0.2073(3) 0.2382(3) 0.0256(10) Uani 1 1 d . . .
C56 C 0.0697(3) 0.1404(3) 0.2757(3) 0.0307(11) Uani 1 1 d . . .
H56 H 0.0848 0.0966 0.2544 0.037 Uiso 1 1 calc R . .
C57 C 0.0440(3) 0.1385(3) 0.3437(3) 0.0369(13) Uani 1 1 d . . .
H57 H 0.0416 0.0933 0.3690 0.044 Uiso 1 1 calc R . .
C58 C 0.0220(3) 0.2015(3) 0.3749(3) 0.0341(12) Uani 1 1 d . . .
H58 H 0.0049 0.1998 0.4218 0.041 Uiso 1 1 calc R . .
C59 C 0.0246(2) 0.2673(3) 0.3385(3) 0.0301(11) Uani 1 1 d . . .
H59 H 0.0085 0.3105 0.3599 0.036 Uiso 1 1 calc R . .
C60 C 0.0506(2) 0.2706(3) 0.2704(3) 0.0264(11) Uani 1 1 d . . .
H60 H 0.0530 0.3162 0.2459 0.032 Uiso 1 1 calc R . .
C61 C 0.1095(2) 0.3107(3) 0.1057(3) 0.0279(11) Uani 1 1 d . . .
C62 C 0.0433(3) 0.3461(4) 0.0842(3) 0.0437(15) Uani 1 1 d . . .
H62 H -0.0006 0.3215 0.0892 0.052 Uiso 1 1 calc R . .
C63 C 0.0409(3) 0.4162(4) 0.0559(3) 0.0485(16) Uani 1 1 d . . .
H63 H -0.0047 0.4391 0.0413 0.058 Uiso 1 1 calc R . .
C64 C 0.1037(3) 0.4532(3) 0.0485(3) 0.0429(14) Uani 1 1 d . . .
H64 H 0.1015 0.5012 0.0285 0.051 Uiso 1 1 calc R . .
C65 C 0.1696(3) 0.4205(3) 0.0701(3) 0.0369(12) Uani 1 1 d . . .
H65 H 0.2132 0.4460 0.0657 0.044 Uiso 1 1 calc R . .
C66 C 0.1724(3) 0.3498(3) 0.0987(3) 0.0295(11) Uani 1 1 d . . .
H66 H 0.2183 0.3276 0.1137 0.035 Uiso 1 1 calc R . .
C67 C 0.2132(2) 0.1754(2) 0.1586(3) 0.0220(10) Uani 1 1 d . . .
C68 C 0.2525(3) 0.1710(3) 0.0985(3) 0.0273(11) Uani 1 1 d . . .
H68 H 0.2294 0.1834 0.0498 0.033 Uiso 1 1 calc R . .
C69 C 0.3242(3) 0.1490(3) 0.1088(3) 0.0323(12) Uani 1 1 d . . .
H69 H 0.3498 0.1456 0.0673 0.039 Uiso 1 1 calc R . .
C70 C 0.3583(3) 0.1321(3) 0.1788(3) 0.0305(11) Uani 1 1 d . . .
H70 H 0.4078 0.1176 0.1857 0.037 Uiso 1 1 calc R . .
C71 C 0.3209(3) 0.1362(3) 0.2398(3) 0.0283(11) Uani 1 1 d . . .
H71 H 0.3447 0.1240 0.2881 0.034 Uiso 1 1 calc R . .
C72 C 0.2492(2) 0.1579(2) 0.2302(3) 0.0229(10) Uani 1 1 d . . .
H72 H 0.2240 0.1609 0.2720 0.027 Uiso 1 1 calc R . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Ge1 C1 111.07(19) . . ?
C7 Ge1 C13 113.78(19) . . ?
C1 Ge1 C13 113.74(19) . . ?
C7 Ge1 Cl1 106.17(14) . . ?
C1 Ge1 Cl1 105.40(14) . . ?
C13 Ge1 Cl1 105.88(14) . . ?
C2 C1 C6 119.0(4) . . ?
C2 C1 Ge1 120.9(3) . . ?
C6 C1 Ge1 120.1(4) . . ?
C31 Ge2 C19 114.06(19) . . ?
C31 Ge2 C25 113.24(19) . . ?
C19 Ge2 C25 112.33(19) . . ?
C31 Ge2 Cl2 104.95(13) . . ?
C19 Ge2 Cl2 106.20(13) . . ?
C25 Ge2 Cl2 105.07(14) . . ?
C3 C2 C1 120.4(4) . . ?
C49 Ge3 C43 112.83(18) . . ?
C49 Ge3 C37 114.04(19) . . ?
C43 Ge3 C37 111.37(18) . . ?
C49 Ge3 Cl3 105.36(15) . . ?
C43 Ge3 Cl3 107.44(14) . . ?
C37 Ge3 Cl3 105.08(14) . . ?
C2 C3 C4 119.9(4) . . ?
C61 Ge4 C67 111.98(19) . . ?
C61 Ge4 C55 112.1(2) . . ?
C67 Ge4 C55 112.04(19) . . ?
C61 Ge4 Cl4 103.65(15) . . ?
C67 Ge4 Cl4 108.93(14) . . ?
C55 Ge4 Cl4 107.65(14) . . ?
C5 C4 C3 120.5(5) . . ?
C4 C5 C6 119.7(4) . . ?
C5 C6 C1 120.5(4) . . ?
C8 C7 C12 118.6(4) . . ?
C8 C7 Ge1 120.1(3) . . ?
C12 C7 Ge1 121.2(3) . . ?
C9 C8 C7 120.9(4) . . ?
C10 C9 C8 119.9(5) . . ?
C11 C10 C9 120.5(4) . . ?
C10 C11 C12 120.1(5) . . ?
C11 C12 C7 119.9(4) . . ?
C14 C13 C18 118.8(4) . . ?
C14 C13 Ge1 121.3(4) . . ?
C18 C13 Ge1 119.8(4) . . ?
C15 C14 C13 120.9(5) . . ?
C14 C15 C16 119.6(5) . . ?
C17 C16 C15 120.8(5) . . ?
C16 C17 C18 119.3(5) . . ?
C13 C18 C17 120.5(5) . . ?
C24 C19 C20 118.7(4) . . ?
C24 C19 Ge2 120.4(3) . . ?
C20 C19 Ge2 120.9(3) . . ?
C21 C20 C19 120.3(5) . . ?
C20 C21 C22 120.8(5) . . ?
C21 C22 C23 119.5(5) . . ?
C24 C23 C22 120.0(5) . . ?
C23 C24 C19 120.5(4) . . ?
C30 C25 C26 119.4(4) . . ?
C30 C25 Ge2 121.0(3) . . ?
C26 C25 Ge2 119.6(3) . . ?
C27 C26 C25 120.3(5) . . ?
C26 C27 C28 120.2(5) . . ?
C29 C28 C27 120.0(4) . . ?
C28 C29 C30 120.0(4) . . ?
C25 C30 C29 120.1(4) . . ?
C32 C31 C36 119.0(4) . . ?
C32 C31 Ge2 120.0(3) . . ?
C36 C31 Ge2 121.0(3) . . ?
C31 C32 C33 121.2(5) . . ?
C34 C33 C32 119.4(5) . . ?
C33 C34 C35 120.5(4) . . ?
C34 C35 C36 119.6(5) . . ?
C35 C36 C31 120.3(4) . . ?
C42 C37 C38 118.4(4) . . ?
C42 C37 Ge3 121.0(3) . . ?
C38 C37 Ge3 120.6(3) . . ?
C39 C38 C37 120.7(5) . . ?
C40 C39 C38 120.0(5) . . ?
C39 C40 C41 120.4(4) . . ?
C42 C41 C40 119.2(5) . . ?
C41 C42 C37 121.3(4) . . ?
C48 C43 C44 118.8(4) . . ?
C48 C43 Ge3 120.6(3) . . ?
C44 C43 Ge3 120.6(3) . . ?
C45 C44 C43 120.6(4) . . ?
C44 C45 C46 119.6(5) . . ?
C47 C46 C45 120.0(5) . . ?
C46 C47 C48 120.5(5) . . ?
C47 C48 C43 120.5(4) . . ?
C54 C49 C50 118.4(4) . . ?
C54 C49 Ge3 121.2(3) . . ?
C50 C49 Ge3 120.4(4) . . ?
C51 C50 C49 120.7(5) . . ?
C50 C51 C52 120.3(5) . . ?
C51 C52 C53 119.3(5) . . ?
C54 C53 C52 120.5(5) . . ?
C53 C54 C49 120.7(5) . . ?
C60 C55 C56 119.0(4) . . ?
C60 C55 Ge4 119.7(4) . . ?
C56 C55 Ge4 121.1(4) . . ?
C57 C56 C55 119.8(5) . . ?
C58 C57 C56 120.5(5) . . ?
C57 C58 C59 120.3(5) . . ?
C58 C59 C60 120.3(5) . . ?
C55 C60 C59 120.1(5) . . ?
C66 C61 C62 117.2(5) . . ?
C66 C61 Ge4 120.6(3) . . ?
C62 C61 Ge4 122.2(4) . . ?
C63 C62 C61 121.0(5) . . ?
C64 C63 C62 120.8(5) . . ?
C65 C64 C63 119.7(5) . . ?
C64 C65 C66 119.8(5) . . ?
C65 C66 C61 121.6(5) . . ?
C68 C67 C72 118.2(4) . . ?
C68 C67 Ge4 121.6(3) . . ?
C72 C67 Ge4 120.0(3) . . ?
C69 C68 C67 121.1(5) . . ?
C70 C69 C68 120.0(4) . . ?
C69 C70 C71 120.3(4) . . ?
C72 C71 C70 120.2(4) . . ?
C71 C72 C67 120.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C7 1.931(4) . ?
Ge1 C1 1.933(5) . ?
Ge1 C13 1.937(5) . ?
Ge1 Cl1 2.1730(14) . ?
C1 C2 1.396(6) . ?
C1 C6 1.399(6) . ?
Ge2 C31 1.931(4) . ?
Ge2 C19 1.932(5) . ?
Ge2 C25 1.935(4) . ?
Ge2 Cl2 2.1734(14) . ?
C2 C3 1.383(7) . ?
Ge3 C49 1.929(5) . ?
Ge3 C43 1.934(5) . ?
Ge3 C37 1.937(4) . ?
Ge3 Cl3 2.1377(16) . ?
C3 C4 1.394(7) . ?
Ge4 C61 1.927(5) . ?
Ge4 C67 1.937(4) . ?
Ge4 C55 1.940(5) . ?
Ge4 Cl4 2.1599(16) . ?
C4 C5 1.379(7) . ?
C5 C6 1.390(7) . ?
C7 C8 1.397(6) . ?
C7 C12 1.406(6) . ?
C8 C9 1.384(7) . ?
C9 C10 1.381(7) . ?
C10 C11 1.379(7) . ?
C11 C12 1.396(7) . ?
C13 C14 1.391(7) . ?
C13 C18 1.397(7) . ?
C14 C15 1.387(7) . ?
C15 C16 1.387(8) . ?
C16 C17 1.381(8) . ?
C17 C18 1.400(7) . ?
C19 C24 1.402(6) . ?
C19 C20 1.402(6) . ?
C20 C21 1.380(7) . ?
C21 C22 1.381(7) . ?
C22 C23 1.399(7) . ?
C23 C24 1.382(7) . ?
C25 C30 1.385(6) . ?
C25 C26 1.394(6) . ?
C26 C27 1.384(7) . ?
C27 C28 1.387(7) . ?
C28 C29 1.378(7) . ?
C29 C30 1.401(6) . ?
C31 C32 1.381(7) . ?
C31 C36 1.400(6) . ?
C32 C33 1.389(7) . ?
C33 C34 1.384(7) . ?
C34 C35 1.387(7) . ?
C35 C36 1.391(7) . ?
C37 C42 1.387(6) . ?
C37 C38 1.393(7) . ?
C38 C39 1.384(7) . ?
C39 C40 1.372(7) . ?
C40 C41 1.392(7) . ?
C41 C42 1.383(6) . ?
C43 C48 1.394(6) . ?
C43 C44 1.396(6) . ?
C44 C45 1.387(7) . ?
C45 C46 1.395(7) . ?
C46 C47 1.375(7) . ?
C47 C48 1.381(7) . ?
C49 C54 1.396(7) . ?
C49 C50 1.399(6) . ?
C50 C51 1.380(6) . ?
C51 C52 1.386(7) . ?
C52 C53 1.391(7) . ?
C53 C54 1.376(7) . ?
C55 C60 1.391(7) . ?
C55 C56 1.408(7) . ?
C56 C57 1.387(7) . ?
C57 C58 1.375(7) . ?
C58 C59 1.377(7) . ?
C59 C60 1.391(7) . ?
C61 C66 1.395(7) . ?
C61 C62 1.397(7) . ?
C62 C63 1.381(9) . ?
C63 C64 1.377(8) . ?
C64 C65 1.371(8) . ?
C65 C66 1.394(7) . ?
C67 C68 1.400(6) . ?
C67 C72 1.409(6) . ?
C68 C69 1.382(7) . ?
C69 C70 1.370(7) . ?
C70 C71 1.393(7) . ?
C71 C72 1.380(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C39 H39 Cl1 0.95 3.15 3.978(5) 146.8 .
C15 H15 Cl3 0.95 3.10 3.777(5) 129.5 .
C28 H28 Cl1 0.95 3.12 3.681(5) 119.3 2_655
C45 H45 Cl1 0.95 3.09 3.744(5) 127.1 2_645
C57 H57 Cl2 0.95 3.09 3.803(6) 132.8 1_545
C64 H64 Cl2 0.95 3.17 3.826(6) 128.0 4_575
C63 H63 Cl2 0.95 3.02 3.664(6) 126.3 2_545
C4 H4 Cl3 0.95 3.15 3.591(5) 110.4 4_575
C3 H3 Cl3 0.95 2.93 3.478(5) 117.8 4_575
C5 H5 Cl3 0.95 3.09 3.870(5) 140.7 2_655
C51 H51 Cl4 0.95 3.01 3.683(5) 128.6 4_566
C21 H21 Cl4 0.95 3.15 3.827(5) 129.5 2
C33 H33 Cl4 0.95 3.01 3.725(5) 133.1 1_565
C69 H69 Cl3 0.95 3.23 3.920(5) 130.8 4_565
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
C7 Ge1 C1 C2 8.2(4) . . . . ?
C13 Ge1 C1 C2 -121.7(4) . . . . ?
Cl1 Ge1 C1 C2 122.7(4) . . . . ?
C7 Ge1 C1 C6 -172.6(3) . . . . ?
C13 Ge1 C1 C6 57.5(4) . . . . ?
Cl1 Ge1 C1 C6 -58.0(4) . . . . ?
C6 C1 C2 C3 1.3(7) . . . . ?
Ge1 C1 C2 C3 -179.4(4) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C1 0.3(7) . . . . ?
C2 C1 C6 C5 -1.1(7) . . . . ?
Ge1 C1 C6 C5 179.7(4) . . . . ?
C1 Ge1 C7 C8 51.9(4) . . . . ?
C13 Ge1 C7 C8 -178.3(4) . . . . ?
Cl1 Ge1 C7 C8 -62.2(4) . . . . ?
C1 Ge1 C7 C12 -124.8(4) . . . . ?
C13 Ge1 C7 C12 5.1(5) . . . . ?
Cl1 Ge1 C7 C12 121.1(4) . . . . ?
C12 C7 C8 C9 0.1(7) . . . . ?
Ge1 C7 C8 C9 -176.6(4) . . . . ?
C7 C8 C9 C10 0.1(8) . . . . ?
C8 C9 C10 C11 -1.0(8) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C10 C11 C12 C7 -1.2(7) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
Ge1 C7 C12 C11 177.1(4) . . . . ?
C7 Ge1 C13 C14 59.7(4) . . . . ?
C1 Ge1 C13 C14 -171.7(3) . . . . ?
Cl1 Ge1 C13 C14 -56.5(4) . . . . ?
C7 Ge1 C13 C18 -117.7(4) . . . . ?
C1 Ge1 C13 C18 10.8(4) . . . . ?
Cl1 Ge1 C13 C18 126.1(3) . . . . ?
C18 C13 C14 C15 1.2(7) . . . . ?
Ge1 C13 C14 C15 -176.3(3) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C14 C13 C18 C17 -1.7(6) . . . . ?
Ge1 C13 C18 C17 175.8(3) . . . . ?
C16 C17 C18 C13 1.2(7) . . . . ?
C31 Ge2 C19 C24 121.9(3) . . . . ?
C25 Ge2 C19 C24 -8.7(4) . . . . ?
Cl2 Ge2 C19 C24 -123.1(3) . . . . ?
C31 Ge2 C19 C20 -56.2(4) . . . . ?
C25 Ge2 C19 C20 173.2(3) . . . . ?
Cl2 Ge2 C19 C20 58.9(4) . . . . ?
C24 C19 C20 C21 -1.6(7) . . . . ?
Ge2 C19 C20 C21 176.5(4) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C21 C22 C23 1.8(7) . . . . ?
C21 C22 C23 C24 -2.7(7) . . . . ?
C22 C23 C24 C19 1.4(7) . . . . ?
C20 C19 C24 C23 0.7(6) . . . . ?
Ge2 C19 C24 C23 -177.4(3) . . . . ?
C31 Ge2 C25 C30 -14.8(4) . . . . ?
C19 Ge2 C25 C30 116.2(4) . . . . ?
Cl2 Ge2 C25 C30 -128.8(4) . . . . ?
C31 Ge2 C25 C26 167.1(4) . . . . ?
C19 Ge2 C25 C26 -61.9(4) . . . . ?
Cl2 Ge2 C25 C26 53.1(4) . . . . ?
C30 C25 C26 C27 -0.7(7) . . . . ?
Ge2 C25 C26 C27 177.4(4) . . . . ?
C25 C26 C27 C28 1.3(8) . . . . ?
C26 C27 C28 C29 -0.6(8) . . . . ?
C27 C28 C29 C30 -0.6(8) . . . . ?
C26 C25 C30 C29 -0.5(7) . . . . ?
Ge2 C25 C30 C29 -178.6(4) . . . . ?
C28 C29 C30 C25 1.2(7) . . . . ?
C19 Ge2 C31 C32 178.2(3) . . . . ?
C25 Ge2 C31 C32 -51.7(4) . . . . ?
Cl2 Ge2 C31 C32 62.3(4) . . . . ?
C19 Ge2 C31 C36 -0.2(4) . . . . ?
C25 Ge2 C31 C36 129.9(3) . . . . ?
Cl2 Ge2 C31 C36 -116.0(3) . . . . ?
C36 C31 C32 C33 1.1(7) . . . . ?
Ge2 C31 C32 C33 -177.3(3) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C32 C33 C34 C35 -1.4(7) . . . . ?
C33 C34 C35 C36 1.5(7) . . . . ?
C34 C35 C36 C31 -0.3(7) . . . . ?
C32 C31 C36 C35 -1.0(6) . . . . ?
Ge2 C31 C36 C35 177.4(3) . . . . ?
C49 Ge3 C37 C42 -118.1(4) . . . . ?
C43 Ge3 C37 C42 11.0(4) . . . . ?
Cl3 Ge3 C37 C42 127.0(3) . . . . ?
C49 Ge3 C37 C38 61.8(4) . . . . ?
C43 Ge3 C37 C38 -169.1(4) . . . . ?
Cl3 Ge3 C37 C38 -53.0(4) . . . . ?
C42 C37 C38 C39 -1.3(7) . . . . ?
Ge3 C37 C38 C39 178.8(4) . . . . ?
C37 C38 C39 C40 0.5(8) . . . . ?
C38 C39 C40 C41 0.4(8) . . . . ?
C39 C40 C41 C42 -0.5(7) . . . . ?
C40 C41 C42 C37 -0.2(7) . . . . ?
C38 C37 C42 C41 1.1(7) . . . . ?
Ge3 C37 C42 C41 -178.9(3) . . . . ?
C49 Ge3 C43 C48 12.4(4) . . . . ?
C37 Ge3 C43 C48 -117.3(4) . . . . ?
Cl3 Ge3 C43 C48 128.1(3) . . . . ?
C49 Ge3 C43 C44 -170.4(4) . . . . ?
C37 Ge3 C43 C44 59.8(4) . . . . ?
Cl3 Ge3 C43 C44 -54.8(4) . . . . ?
C48 C43 C44 C45 0.4(7) . . . . ?
Ge3 C43 C44 C45 -176.7(4) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
C44 C45 C46 C47 -0.7(8) . . . . ?
C45 C46 C47 C48 0.5(8) . . . . ?
C46 C47 C48 C43 0.2(7) . . . . ?
C44 C43 C48 C47 -0.6(7) . . . . ?
Ge3 C43 C48 C47 176.5(3) . . . . ?
C43 Ge3 C49 C54 -123.9(4) . . . . ?
C37 Ge3 C49 C54 4.5(5) . . . . ?
Cl3 Ge3 C49 C54 119.2(4) . . . . ?
C43 Ge3 C49 C50 54.9(4) . . . . ?
C37 Ge3 C49 C50 -176.8(4) . . . . ?
Cl3 Ge3 C49 C50 -62.1(4) . . . . ?
C54 C49 C50 C51 0.2(7) . . . . ?
Ge3 C49 C50 C51 -178.6(4) . . . . ?
C49 C50 C51 C52 0.1(7) . . . . ?
C50 C51 C52 C53 -0.5(8) . . . . ?
C51 C52 C53 C54 0.7(8) . . . . ?
C52 C53 C54 C49 -0.4(8) . . . . ?
C50 C49 C54 C53 -0.1(7) . . . . ?
Ge3 C49 C54 C53 178.7(4) . . . . ?
C61 Ge4 C55 C60 -6.7(4) . . . . ?
C67 Ge4 C55 C60 120.2(4) . . . . ?
Cl4 Ge4 C55 C60 -120.0(3) . . . . ?
C61 Ge4 C55 C56 177.7(4) . . . . ?
C67 Ge4 C55 C56 -55.4(4) . . . . ?
Cl4 Ge4 C55 C56 64.4(4) . . . . ?
C60 C55 C56 C57 -0.1(7) . . . . ?
Ge4 C55 C56 C57 175.5(4) . . . . ?
C55 C56 C57 C58 0.0(8) . . . . ?
C56 C57 C58 C59 0.6(8) . . . . ?
C57 C58 C59 C60 -1.1(7) . . . . ?
C56 C55 C60 C59 -0.3(7) . . . . ?
Ge4 C55 C60 C59 -176.0(3) . . . . ?
C58 C59 C60 C55 0.9(7) . . . . ?
C67 Ge4 C61 C66 -9.6(5) . . . . ?
C55 Ge4 C61 C66 117.3(4) . . . . ?
Cl4 Ge4 C61 C66 -126.9(4) . . . . ?
C67 Ge4 C61 C62 172.5(4) . . . . ?
C55 Ge4 C61 C62 -60.5(5) . . . . ?
Cl4 Ge4 C61 C62 55.3(4) . . . . ?
C66 C61 C62 C63 1.3(8) . . . . ?
Ge4 C61 C62 C63 179.2(4) . . . . ?
C61 C62 C63 C64 -0.4(9) . . . . ?
C62 C63 C64 C65 -0.6(9) . . . . ?
C63 C64 C65 C66 0.7(8) . . . . ?
C64 C65 C66 C61 0.2(8) . . . . ?
C62 C61 C66 C65 -1.2(7) . . . . ?
Ge4 C61 C66 C65 -179.2(4) . . . . ?
C61 Ge4 C67 C68 -56.4(4) . . . . ?
C55 Ge4 C67 C68 176.6(4) . . . . ?
Cl4 Ge4 C67 C68 57.6(4) . . . . ?
C61 Ge4 C67 C72 117.5(4) . . . . ?
C55 Ge4 C67 C72 -9.4(4) . . . . ?
Cl4 Ge4 C67 C72 -128.4(3) . . . . ?
C72 C67 C68 C69 1.0(7) . . . . ?
Ge4 C67 C68 C69 175.0(4) . . . . ?
C67 C68 C69 C70 -1.0(8) . . . . ?
C68 C69 C70 C71 0.8(8) . . . . ?
C69 C70 C71 C72 -0.6(8) . . . . ?
C70 C71 C72 C67 0.5(7) . . . . ?
C68 C67 C72 C71 -0.7(7) . . . . ?
Ge4 C67 C72 C71 -174.9(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 66806
