#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/58/1515808.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_1515808
loop_
_publ_author_name
'Peng, Yang'
'Fischer, Roland C.'
'Merrill, W. Alexander'
'Fischer, Jelena'
'Pu, Lihung'
'Ellis, Bobby D.'
'Fettinger, James C.'
'Herber, Rolfe H.'
'Power, Philip P.'
_publ_section_title
;
 Substituent effects in ditetrel alkyne analogues: multiple vs. single
 bonded isomers
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              461
_journal_paper_doi               10.1039/c0sc00240b
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety         'C66 H90 Cl1.70 Ge2 I0.30 Sn2, 2(C7 H8)'
_chemical_formula_sum            'C80 H106 Cl1.7 Ge2 I0.3 Sn2'
_chemical_formula_weight         1548.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.709(2)
_cell_angle_beta                 103.674(2)
_cell_angle_gamma                103.032(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4346(13)
_cell_length_b                   12.9085(15)
_cell_length_c                   15.1952(17)
_cell_measurement_reflns_used    5486
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.58
_cell_volume                     1899.2(4)
_computing_cell_refinement       'SAINT (7.60A) (Bruker, 2008)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (7.60A) (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'ω and φ'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21128
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.7695
_exptl_absorpt_correction_T_min  0.5660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             795
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.797
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                7131
_reflns_number_total             8693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00240b.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C80 H106 Cl1.70 Ge2 I0.30 Sn2'
_cod_database_code               1515808
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.565736(19) 0.145285(16) 0.488865(16) 0.02060(8) Uani 1 1 d . . .
Ge1 Ge 0.92923(3) 0.04737(3) 0.17322(2) 0.01856(9) Uani 1 1 d . . .
Cl1 Cl 0.3489(7) -0.0355(6) 0.4035(7) 0.0245(6) Uani 0.85 1 d P . 1
I1 I 0.3317(12) -0.0548(9) 0.3955(11) 0.0245(6) Uani 0.15 1 d P . 2
C1 C 0.6674(3) 0.0831(2) 0.3805(2) 0.0158(5) Uani 1 1 d . . .
C2 C 0.7418(3) 0.1840(2) 0.3764(2) 0.0162(6) Uani 1 1 d . . .
C3 C 0.8219(3) 0.1753(2) 0.3197(2) 0.0169(6) Uani 1 1 d . . .
H3 H 0.8735 0.2453 0.3212 0.020 Uiso 1 1 calc R . .
C4 C 0.8275(3) 0.0657(2) 0.2611(2) 0.0164(5) Uani 1 1 d . . .
C5 C 0.7512(3) -0.0341(2) 0.2625(2) 0.0166(5) Uani 1 1 d . . .
H5 H 0.7521 -0.1099 0.2215 0.020 Uiso 1 1 calc R . .
C6 C 0.6735(3) -0.0280(2) 0.3211(2) 0.0153(5) Uani 1 1 d . . .
C7 C 0.7269(3) 0.3022(2) 0.4291(2) 0.0165(6) Uani 1 1 d . . .
C8 C 0.6269(3) 0.3273(2) 0.3761(2) 0.0194(6) Uani 1 1 d . . .
C9 C 0.6084(3) 0.4346(3) 0.4257(3) 0.0230(6) Uani 1 1 d . . .
H9 H 0.5417 0.4529 0.3908 0.028 Uiso 1 1 calc R . .
C10 C 0.6851(3) 0.5138(3) 0.5242(3) 0.0253(7) Uani 1 1 d . . .
H10 H 0.6702 0.5854 0.5571 0.030 Uiso 1 1 calc R . .
C11 C 0.7842(3) 0.4888(3) 0.5752(2) 0.0229(6) Uani 1 1 d . . .
H11 H 0.8373 0.5443 0.6429 0.027 Uiso 1 1 calc R . .
C12 C 0.8073(3) 0.3835(2) 0.5289(2) 0.0187(6) Uani 1 1 d . . .
C13 C 0.5990(3) -0.1465(2) 0.3124(2) 0.0157(5) Uani 1 1 d . . .
C14 C 0.6610(3) -0.1979(2) 0.3670(2) 0.0176(6) Uani 1 1 d . . .
C15 C 0.5949(3) -0.3135(3) 0.3494(2) 0.0217(6) Uani 1 1 d . . .
H15 H 0.6354 -0.3495 0.3859 0.026 Uiso 1 1 calc R . .
C16 C 0.4715(3) -0.3755(3) 0.2797(3) 0.0256(7) Uani 1 1 d . . .
H16 H 0.4279 -0.4536 0.2688 0.031 Uiso 1 1 calc R . .
C17 C 0.4111(3) -0.3252(3) 0.2260(2) 0.0237(6) Uani 1 1 d . . .
H17 H 0.3261 -0.3687 0.1787 0.028 Uiso 1 1 calc R . .
C18 C 0.4739(3) -0.2101(3) 0.2404(2) 0.0187(6) Uani 1 1 d . . .
C19 C 0.5396(3) 0.2420(3) 0.2677(2) 0.0244(6) Uani 1 1 d . . .
H19 H 0.5645 0.1695 0.2472 0.029 Uiso 1 1 calc R . .
C20 C 0.3988(3) 0.2027(4) 0.2582(3) 0.0419(9) Uani 1 1 d . . .
H20A H 0.3892 0.1672 0.3042 0.063 Uiso 1 1 calc R . .
H20B H 0.3461 0.1439 0.1884 0.063 Uiso 1 1 calc R . .
H20C H 0.3709 0.2718 0.2760 0.063 Uiso 1 1 calc R . .
C21 C 0.5584(4) 0.2963(4) 0.1954(3) 0.0410(9) Uani 1 1 d . . .
H21A H 0.5043 0.2382 0.1257 0.062 Uiso 1 1 calc R . .
H21B H 0.6486 0.3178 0.2009 0.062 Uiso 1 1 calc R . .
H21C H 0.5344 0.3675 0.2134 0.062 Uiso 1 1 calc R . .
C22 C 0.9166(3) 0.3605(3) 0.5878(2) 0.0212(6) Uani 1 1 d . . .
H22 H 0.9157 0.2802 0.5439 0.025 Uiso 1 1 calc R . .
C23 C 0.9022(3) 0.3591(4) 0.6849(3) 0.0366(8) Uani 1 1 d . . .
H23A H 0.9136 0.4394 0.7330 0.055 Uiso 1 1 calc R . .
H23B H 0.9672 0.3319 0.7149 0.055 Uiso 1 1 calc R . .
H23C H 0.8165 0.3050 0.6690 0.055 Uiso 1 1 calc R . .
C24 C 1.0461(3) 0.4513(3) 0.6126(3) 0.0349(8) Uani 1 1 d . . .
H24A H 1.0554 0.4504 0.5499 0.052 Uiso 1 1 calc R . .
H24B H 1.1153 0.4310 0.6465 0.052 Uiso 1 1 calc R . .
H24C H 1.0507 0.5307 0.6574 0.052 Uiso 1 1 calc R . .
C25 C 0.7987(3) -0.1335(3) 0.4419(2) 0.0208(6) Uani 1 1 d . . .
H25 H 0.8159 -0.0461 0.4686 0.025 Uiso 1 1 calc R . .
C26 C 0.8243(3) -0.1622(3) 0.5326(3) 0.0287(7) Uani 1 1 d . . .
H26A H 0.7616 -0.1472 0.5654 0.043 Uiso 1 1 calc R . .
H26B H 0.9111 -0.1118 0.5812 0.043 Uiso 1 1 calc R . .
H26C H 0.8165 -0.2460 0.5091 0.043 Uiso 1 1 calc R . .
C27 C 0.8954(3) -0.1623(3) 0.3897(3) 0.0276(7) Uani 1 1 d . . .
H27A H 0.8733 -0.2487 0.3548 0.041 Uiso 1 1 calc R . .
H27B H 0.9821 -0.1266 0.4406 0.041 Uiso 1 1 calc R . .
H27C H 0.8925 -0.1300 0.3405 0.041 Uiso 1 1 calc R . .
C28 C 0.4090(3) -0.1598(3) 0.1742(2) 0.0228(6) Uani 1 1 d . . .
H28 H 0.4388 -0.0716 0.2152 0.027 Uiso 1 1 calc R . .
C29 C 0.2619(3) -0.2070(3) 0.1379(3) 0.0318(8) Uani 1 1 d . . .
H29A H 0.2294 -0.2909 0.0886 0.048 Uiso 1 1 calc R . .
H29B H 0.2279 -0.1612 0.1060 0.048 Uiso 1 1 calc R . .
H29C H 0.2346 -0.1989 0.1958 0.048 Uiso 1 1 calc R . .
C30 C 0.4490(3) -0.1849(3) 0.0804(3) 0.0329(8) Uani 1 1 d . . .
H30A H 0.5420 -0.1468 0.1022 0.049 Uiso 1 1 calc R . .
H30B H 0.4052 -0.1528 0.0387 0.049 Uiso 1 1 calc R . .
H30C H 0.4251 -0.2708 0.0407 0.049 Uiso 1 1 calc R . .
C31 C 1.0585(3) 0.2013(3) 0.2174(3) 0.0297(7) Uani 1 1 d . . .
H31A H 1.1117 0.2317 0.2886 0.045 Uiso 1 1 calc R . .
H31B H 1.0160 0.2572 0.2101 0.045 Uiso 1 1 calc R . .
H31C H 1.1126 0.1923 0.1758 0.045 Uiso 1 1 calc R . .
C32 C 1.0098(3) -0.0693(3) 0.1773(3) 0.0306(7) Uani 1 1 d . . .
H32A H 1.0542 -0.0826 0.1285 0.046 Uiso 1 1 calc R . .
H32B H 0.9440 -0.1442 0.1599 0.046 Uiso 1 1 calc R . .
H32C H 1.0718 -0.0397 0.2455 0.046 Uiso 1 1 calc R . .
C33 C 0.8146(3) -0.0069(3) 0.0354(3) 0.0337(8) Uani 1 1 d . . .
H33A H 0.8616 -0.0258 -0.0112 0.051 Uiso 1 1 calc R . .
H33B H 0.7822 0.0559 0.0314 0.051 Uiso 1 1 calc R . .
H33C H 0.7425 -0.0781 0.0167 0.051 Uiso 1 1 calc R . .
C41 C 0.2049(5) 0.3858(4) 1.0001(3) 0.0505(16) Uani 0.62 1 d PGD A 1
C42 C 0.3036(5) 0.3525(4) 0.9733(4) 0.059(2) Uani 0.62 1 d PGDU A 1
H42 H 0.3403 0.3067 1.0001 0.071 Uiso 0.62 1 calc PR A 1
C43 C 0.3487(4) 0.3864(4) 0.9072(4) 0.0455(17) Uani 0.62 1 d PGU A 1
H43 H 0.4162 0.3636 0.8889 0.055 Uiso 0.62 1 calc PR A 1
C44 C 0.2949(5) 0.4535(4) 0.8680(3) 0.0479(18) Uani 0.62 1 d PG A 1
H44 H 0.3257 0.4766 0.8228 0.057 Uiso 0.62 1 calc PR A 1
C45 C 0.1962(5) 0.4867(4) 0.8948(4) 0.058(2) Uani 0.62 1 d PG A 1
H45 H 0.1595 0.5325 0.8679 0.070 Uiso 0.62 1 calc PR A 1
C46 C 0.1511(4) 0.4529(4) 0.9609(4) 0.0410(17) Uani 0.62 1 d PGDU A 1
H46 H 0.0837 0.4756 0.9792 0.049 Uiso 0.62 1 calc PR A 1
C47 C 0.1553(11) 0.3498(10) 1.0701(8) 0.101(4) Uani 0.62 1 d PDU A 1
H47A H 0.0853 0.3795 1.0794 0.152 Uiso 0.31 1 calc PR A 1
H47B H 0.2245 0.3832 1.1357 0.152 Uiso 0.31 1 calc PR A 1
H47C H 0.1234 0.2629 1.0416 0.152 Uiso 0.31 1 calc PR A 1
H47D H 0.2035 0.3042 1.0917 0.152 Uiso 0.31 1 calc PR A 1
H47E H 0.0642 0.3005 1.0354 0.152 Uiso 0.31 1 calc PR A 1
H47F H 0.1654 0.4209 1.1296 0.152 Uiso 0.31 1 calc PR A 1
C51 C 0.2765(7) 0.4036(7) 0.9450(6) 0.0505(16) Uani 0.38 1 d PGD B 2
C52 C 0.3219(8) 0.3615(8) 1.0133(7) 0.064(3) Uani 0.38 1 d PGDU B 2
H52 H 0.4005 0.3469 1.0195 0.077 Uiso 0.38 1 calc PR B 2
C53 C 0.2523(11) 0.3408(9) 1.0724(7) 0.072(4) Uani 0.38 1 d PG B 2
H53 H 0.2833 0.3120 1.1191 0.086 Uiso 0.38 1 calc PR B 2
C54 C 0.1372(11) 0.3623(10) 1.0632(8) 0.107(5) Uani 0.38 1 d PGU B 2
H54 H 0.0896 0.3481 1.1036 0.128 Uiso 0.38 1 calc PR B 2
C55 C 0.0919(8) 0.4044(9) 0.9949(9) 0.093(7) Uani 0.38 1 d PG B 2
H55 H 0.0132 0.4190 0.9886 0.111 Uiso 0.38 1 calc PR B 2
C56 C 0.1615(7) 0.4251(7) 0.9358(7) 0.036(2) Uani 0.38 1 d PGDU B 2
H56 H 0.1305 0.4539 0.8891 0.044 Uiso 0.38 1 calc PR B 2
C57 C 0.3540(13) 0.4303(14) 0.8857(11) 0.068(4) Uani 0.38 1 d PDU B 2
H57A H 0.3098 0.4604 0.8424 0.102 Uiso 0.19 1 calc PR B 2
H57B H 0.3657 0.3577 0.8435 0.102 Uiso 0.19 1 calc PR B 2
H57C H 0.4380 0.4905 0.9320 0.102 Uiso 0.19 1 calc PR B 2
H57D H 0.4326 0.4120 0.9028 0.102 Uiso 0.19 1 calc PR B 2
H57E H 0.3766 0.5147 0.9017 0.102 Uiso 0.19 1 calc PR B 2
H57F H 0.3043 0.3819 0.8133 0.102 Uiso 0.19 1 calc PR B 2
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C1 Sn1 Cl1 101.0(2) . .
C1 Sn1 I1 92.8(3) . 2_656
Cl1 Sn1 I1 91.2(3) . 2_656
C1 Sn1 Cl1 93.0(2) . 2_656
Cl1 Sn1 Cl1 86.1(3) . 2_656
I1 Sn1 Cl1 5.2(3) 2_656 2_656
C1 Sn1 I1 100.3(3) . .
Cl1 Sn1 I1 1.0(5) . .
I1 Sn1 I1 90.5(4) 2_656 .
Cl1 Sn1 I1 85.4(3) 2_656 .
C32 Ge1 C33 109.34(16) . .
C32 Ge1 C31 110.65(15) . .
C33 Ge1 C31 109.40(16) . .
C32 Ge1 C4 110.42(13) . .
C33 Ge1 C4 108.12(13) . .
C31 Ge1 C4 108.86(13) . .
Sn1 Cl1 Sn1 93.9(3) . 2_656
Sn1 I1 Sn1 89.5(4) 2_656 .
C6 C1 C2 117.2(2) . .
C6 C1 Sn1 134.9(2) . .
C2 C1 Sn1 107.90(19) . .
C3 C2 C1 121.7(3) . .
C3 C2 C7 119.2(2) . .
C1 C2 C7 119.0(2) . .
C4 C3 C2 120.9(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 117.3(3) . .
C3 C4 Ge1 122.5(2) . .
C5 C4 Ge1 120.0(2) . .
C6 C5 C4 123.2(3) . .
C6 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C5 C6 C1 119.6(2) . .
C5 C6 C13 114.9(2) . .
C1 C6 C13 125.5(2) . .
C12 C7 C8 120.8(3) . .
C12 C7 C2 121.3(3) . .
C8 C7 C2 117.8(3) . .
C9 C8 C7 118.4(3) . .
C9 C8 C19 119.6(3) . .
C7 C8 C19 122.0(3) . .
C10 C9 C8 121.2(3) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 119.8(3) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C10 C11 C12 121.2(3) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C11 C12 C7 118.5(3) . .
C11 C12 C22 119.1(3) . .
C7 C12 C22 122.4(3) . .
C14 C13 C18 120.8(2) . .
C14 C13 C6 119.4(2) . .
C18 C13 C6 119.3(3) . .
C15 C14 C13 118.6(3) . .
C15 C14 C25 119.3(3) . .
C13 C14 C25 122.0(2) . .
C16 C15 C14 120.7(3) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C17 C16 C15 120.6(3) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 120.7(3) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 C13 118.6(3) . .
C17 C18 C28 119.8(3) . .
C13 C18 C28 121.6(2) . .
C8 C19 C20 111.7(3) . .
C8 C19 C21 111.1(3) . .
C20 C19 C21 111.1(3) . .
C8 C19 H19 107.6 . .
C20 C19 H19 107.6 . .
C21 C19 H19 107.6 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C12 C22 C24 111.2(2) . .
C12 C22 C23 112.4(3) . .
C24 C22 C23 110.0(3) . .
C12 C22 H22 107.7 . .
C24 C22 H22 107.7 . .
C23 C22 H22 107.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C14 C25 C26 113.6(2) . .
C14 C25 C27 111.3(3) . .
C26 C25 C27 108.2(3) . .
C14 C25 H25 107.8 . .
C26 C25 H25 107.8 . .
C27 C25 H25 107.8 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C18 C28 C29 114.2(3) . .
C18 C28 C30 111.0(3) . .
C29 C28 C30 108.2(3) . .
C18 C28 H28 107.7 . .
C29 C28 H28 107.7 . .
C30 C28 H28 107.7 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Ge1 C31 H31A 109.5 . .
Ge1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Ge1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Ge1 C32 H32A 109.5 . .
Ge1 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
Ge1 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Ge1 C33 H33A 109.5 . .
Ge1 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Ge1 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C42 C41 C46 120.0 . .
C42 C41 C47 120.6(4) . .
C46 C41 C47 119.4(4) . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
C41 C47 H47A 109.5 . .
C41 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C41 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C41 C47 H47D 109.5 . .
H47A C47 H47D 141.1 . .
H47B C47 H47D 56.3 . .
H47C C47 H47D 56.3 . .
C41 C47 H47E 109.5 . .
H47A C47 H47E 56.3 . .
H47B C47 H47E 141.1 . .
H47C C47 H47E 56.3 . .
H47D C47 H47E 109.5 . .
C41 C47 H47F 109.5 . .
H47A C47 H47F 56.3 . .
H47B C47 H47F 56.3 . .
H47C C47 H47F 141.1 . .
H47D C47 H47F 109.5 . .
H47E C47 H47F 109.5 . .
C52 C51 C56 120.0 . .
C52 C51 C57 119.6(4) . .
C56 C51 C57 120.4(4) . .
C51 C52 C53 120.0 . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C51 C57 H57D 109.5 . .
H57A C57 H57D 141.1 . .
H57B C57 H57D 56.3 . .
H57C C57 H57D 56.3 . .
C51 C57 H57E 109.5 . .
H57A C57 H57E 56.3 . .
H57B C57 H57E 141.1 . .
H57C C57 H57E 56.3 . .
H57D C57 H57E 109.5 . .
C51 C57 H57F 109.5 . .
H57A C57 H57F 56.3 . .
H57B C57 H57F 56.3 . .
H57C C57 H57F 141.1 . .
H57D C57 H57F 109.5 . .
H57E C57 H57F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C1 2.249(3) .
Sn1 Cl1 2.628(5) .
Sn1 I1 2.644(16) 2_656
Sn1 Cl1 2.686(10) 2_656
Sn1 I1 2.868(9) .
Ge1 C32 1.946(3) .
Ge1 C33 1.948(3) .
Ge1 C31 1.950(3) .
Ge1 C4 1.954(3) .
Cl1 Sn1 2.686(10) 2_656
I1 Sn1 2.644(16) 2_656
C1 C6 1.412(4) .
C1 C2 1.418(4) .
C2 C3 1.393(4) .
C2 C7 1.508(4) .
C3 C4 1.391(4) .
C3 H3 0.9500 .
C4 C5 1.394(4) .
C5 C6 1.394(4) .
C5 H5 0.9500 .
C6 C13 1.513(4) .
C7 C12 1.405(4) .
C7 C8 1.409(4) .
C8 C9 1.402(4) .
C8 C19 1.519(4) .
C9 C10 1.378(5) .
C9 H9 0.9500 .
C10 C11 1.387(5) .
C10 H10 0.9500 .
C11 C12 1.399(4) .
C11 H11 0.9500 .
C12 C22 1.512(4) .
C13 C14 1.404(4) .
C13 C18 1.409(4) .
C14 C15 1.404(4) .
C14 C25 1.526(4) .
C15 C16 1.382(4) .
C15 H15 0.9500 .
C16 C17 1.375(5) .
C16 H16 0.9500 .
C17 C18 1.405(4) .
C17 H17 0.9500 .
C18 C28 1.527(4) .
C19 C20 1.529(4) .
C19 C21 1.535(5) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24 1.529(4) .
C22 C23 1.529(4) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.537(4) .
C25 C27 1.540(4) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.534(4) .
C28 C30 1.543(5) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C41 C47 1.483(6) .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C47 H47D 0.9800 .
C47 H47E 0.9800 .
C47 H47F 0.9800 .
C51 C52 1.3900 .
C51 C56 1.3900 .
C51 C57 1.478(7) .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C57 H57D 0.9800 .
C57 H57E 0.9800 .
C57 H57F 0.9800 .
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_4
C1 Sn1 Cl1 Sn1 92.3(2) . 2_656
I1 Sn1 Cl1 Sn1 -0.8(5) 2_656 2_656
Cl1 Sn1 Cl1 Sn1 0.0 2_656 2_656
I1 Sn1 Cl1 Sn1 43(29) . 2_656
C1 Sn1 I1 Sn1 92.9(3) . 2_656
Cl1 Sn1 I1 Sn1 -136(29) . 2_656
I1 Sn1 I1 Sn1 0.0 2_656 2_656
Cl1 Sn1 I1 Sn1 0.7(5) 2_656 2_656
Cl1 Sn1 C1 C6 -35.4(4) . .
I1 Sn1 C1 C6 56.4(3) 2_656 .
Cl1 Sn1 C1 C6 51.2(3) 2_656 .
I1 Sn1 C1 C6 -34.6(4) . .
Cl1 Sn1 C1 C2 145.8(3) . .
I1 Sn1 C1 C2 -122.4(3) 2_656 .
Cl1 Sn1 C1 C2 -127.5(2) 2_656 .
I1 Sn1 C1 C2 146.6(4) . .
C6 C1 C2 C3 -2.6(4) . .
Sn1 C1 C2 C3 176.4(2) . .
C6 C1 C2 C7 173.2(2) . .
Sn1 C1 C2 C7 -7.8(3) . .
C1 C2 C3 C4 2.9(4) . .
C7 C2 C3 C4 -172.9(3) . .
C2 C3 C4 C5 -0.7(4) . .
C2 C3 C4 Ge1 175.7(2) . .
C32 Ge1 C4 C3 141.4(2) . .
C33 Ge1 C4 C3 -99.0(3) . .
C31 Ge1 C4 C3 19.7(3) . .
C32 Ge1 C4 C5 -42.2(3) . .
C33 Ge1 C4 C5 77.4(3) . .
C31 Ge1 C4 C5 -163.9(2) . .
C3 C4 C5 C6 -1.6(4) . .
Ge1 C4 C5 C6 -178.2(2) . .
C4 C5 C6 C1 1.8(4) . .
C4 C5 C6 C13 -179.5(3) . .
C2 C1 C6 C5 0.3(4) . .
Sn1 C1 C6 C5 -178.4(2) . .
C2 C1 C6 C13 -178.2(3) . .
Sn1 C1 C6 C13 3.2(5) . .
C3 C2 C7 C12 -90.8(3) . .
C1 C2 C7 C12 93.3(3) . .
C3 C2 C7 C8 91.0(3) . .
C1 C2 C7 C8 -84.9(3) . .
C12 C7 C8 C9 -1.0(4) . .
C2 C7 C8 C9 177.2(2) . .
C12 C7 C8 C19 179.1(3) . .
C2 C7 C8 C19 -2.8(4) . .
C7 C8 C9 C10 -0.3(4) . .
C19 C8 C9 C10 179.6(3) . .
C8 C9 C10 C11 1.1(4) . .
C9 C10 C11 C12 -0.7(5) . .
C10 C11 C12 C7 -0.6(4) . .
C10 C11 C12 C22 -180.0(3) . .
C8 C7 C12 C11 1.4(4) . .
C2 C7 C12 C11 -176.7(3) . .
C8 C7 C12 C22 -179.2(3) . .
C2 C7 C12 C22 2.7(4) . .
C5 C6 C13 C14 79.8(3) . .
C1 C6 C13 C14 -101.6(3) . .
C5 C6 C13 C18 -92.3(3) . .
C1 C6 C13 C18 86.2(4) . .
C18 C13 C14 C15 -1.0(4) . .
C6 C13 C14 C15 -173.0(3) . .
C18 C13 C14 C25 177.1(3) . .
C6 C13 C14 C25 5.1(4) . .
C13 C14 C15 C16 0.2(4) . .
C25 C14 C15 C16 -177.9(3) . .
C14 C15 C16 C17 0.1(5) . .
C15 C16 C17 C18 0.4(5) . .
C16 C17 C18 C13 -1.2(4) . .
C16 C17 C18 C28 175.3(3) . .
C14 C13 C18 C17 1.5(4) . .
C6 C13 C18 C17 173.5(3) . .
C14 C13 C18 C28 -175.0(3) . .
C6 C13 C18 C28 -2.9(4) . .
C9 C8 C19 C20 -58.9(4) . .
C7 C8 C19 C20 121.1(3) . .
C9 C8 C19 C21 65.7(4) . .
C7 C8 C19 C21 -114.3(3) . .
C11 C12 C22 C24 -64.7(4) . .
C7 C12 C22 C24 115.9(3) . .
C11 C12 C22 C23 59.1(4) . .
C7 C12 C22 C23 -120.3(3) . .
C15 C14 C25 C26 -35.0(4) . .
C13 C14 C25 C26 147.0(3) . .
C15 C14 C25 C27 87.5(3) . .
C13 C14 C25 C27 -90.6(3) . .
C17 C18 C28 C29 30.1(4) . .
C13 C18 C28 C29 -153.5(3) . .
C17 C18 C28 C30 -92.5(3) . .
C13 C18 C28 C30 83.9(3) . .
C46 C41 C42 C43 0.0 . .
C47 C41 C42 C43 179.7(7) . .
C41 C42 C43 C44 0.0 . .
C42 C43 C44 C45 0.0 . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C41 0.0 . .
C42 C41 C46 C45 0.0 . .
C47 C41 C46 C45 -179.7(7) . .
C56 C51 C52 C53 0.0 . .
C57 C51 C52 C53 177.4(10) . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C55 0.0 . .
C53 C54 C55 C56 0.0 . .
C54 C55 C56 C51 0.0 . .
C52 C51 C56 C55 0.0 . .
C57 C51 C56 C55 -177.3(10) . .
