#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:36:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180147 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/44/7104414.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_7104414
loop_
_publ_author_name
'Wang, Wenyuan'
'Inoue, Shigeyoshi'
'Yao, Shenglai'
'Driess, Matthias'
_publ_section_title
;
 An unsymmetric substituted digermylene with a Ge(I)-Ge(I) bond and
 synthesis of a germylene-stannylene with a Ge(I)-Sn(I) bond.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2661
_journal_page_last               2663
_journal_paper_doi               10.1039/b900592g
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C46 H65 Ge N3 Sn'
_chemical_formula_weight         851.29
_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
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_cell_angle_alpha                96.333(2)
_cell_angle_beta                 97.393(2)
_cell_angle_gamma                99.141(2)
_cell_formula_units_Z            2
_cell_length_a                   8.67780(10)
_cell_length_b                   12.0514(4)
_cell_length_c                   21.0797(6)
_cell_measurement_reflns_used    10926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3712
_cell_measurement_theta_min      2.9450
_cell_volume                     2139.08(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16936
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                6141
_reflns_number_total             7496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900592g.txt
_cod_data_source_block           CCDC716014
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104414
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 0.58170(2) 0.270643(18) 0.268905(10) 0.01899(7) Uani 0.95 1 d P A 1
Ge1 Ge 0.31965(3) 0.36813(3) 0.252977(15) 0.02325(9) Uani 0.95 1 d P A 1
N1 N 0.5301(2) 0.1515(2) 0.34050(10) 0.0198(5) Uani 1 1 d . . .
C1 C 0.6425(3) -0.0009(3) 0.38758(14) 0.0270(7) Uani 1 1 d . . .
H1A H 0.6912 0.0553 0.4248 0.041 Uiso 1 1 calc R A .
H1B H 0.7185 -0.0489 0.3761 0.041 Uiso 1 1 calc R . .
H1C H 0.5493 -0.0481 0.3985 0.041 Uiso 1 1 calc R . .
N2 N 0.4821(2) 0.1166(2) 0.19791(11) 0.0188(5) Uani 1 1 d . . .
C2 C 0.5936(3) 0.0592(2) 0.33097(13) 0.0197(6) Uani 1 1 d . A .
N3 N 0.4099(2) 0.5250(2) 0.24463(11) 0.0206(5) Uani 1 1 d . . .
C3 C 0.6172(3) 0.0099(2) 0.27014(13) 0.0205(6) Uani 1 1 d . . .
H3 H 0.6904 -0.0409 0.2706 0.025 Uiso 1 1 calc R A .
C4 C 0.5463(3) 0.0261(2) 0.20835(13) 0.0189(6) Uani 1 1 d . A .
C5 C 0.5461(3) -0.0652(3) 0.15367(14) 0.0247(6) Uani 1 1 d . . .
H5A H 0.4371 -0.0981 0.1348 0.037 Uiso 1 1 calc R A .
H5B H 0.5994 -0.1246 0.1699 0.037 Uiso 1 1 calc R . .
H5C H 0.6019 -0.0326 0.1206 0.037 Uiso 1 1 calc R . .
C6 C 0.4823(3) 0.1829(2) 0.40251(13) 0.0215(6) Uani 1 1 d . A .
C7 C 0.5720(3) 0.2738(3) 0.44505(13) 0.0239(6) Uani 1 1 d . . .
C8 C 0.5182(3) 0.3079(3) 0.50236(14) 0.0295(7) Uani 1 1 d . A .
H8 H 0.5771 0.3712 0.5309 0.035 Uiso 1 1 calc R . .
C9 C 0.3802(3) 0.2508(3) 0.51818(14) 0.0314(7) Uani 1 1 d . . .
H9 H 0.3443 0.2749 0.5573 0.038 Uiso 1 1 calc R A .
C10 C 0.2955(3) 0.1589(3) 0.47703(14) 0.0297(7) Uani 1 1 d . A .
H10 H 0.2025 0.1187 0.4889 0.036 Uiso 1 1 calc R . .
C11 C 0.3417(3) 0.1230(3) 0.41853(14) 0.0248(6) Uani 1 1 d . . .
C12 C 0.2388(3) 0.0217(3) 0.37508(15) 0.0331(8) Uani 1 1 d . A .
H12 H 0.2934 0.0029 0.3373 0.040 Uiso 1 1 calc R . .
C13 C 0.0795(4) 0.0515(4) 0.34970(18) 0.0519(10) Uani 1 1 d . . .
H13A H 0.0259 0.0732 0.3861 0.078 Uiso 1 1 calc R A .
H13B H 0.0143 -0.0145 0.3222 0.078 Uiso 1 1 calc R . .
H13C H 0.0962 0.1149 0.3245 0.078 Uiso 1 1 calc R . .
C14 C 0.2123(4) -0.0834(3) 0.40985(18) 0.0471(9) Uani 1 1 d . . .
H14A H 0.3142 -0.0983 0.4296 0.071 Uiso 1 1 calc R A .
H14B H 0.1589 -0.1490 0.3787 0.071 Uiso 1 1 calc R . .
H14C H 0.1466 -0.0702 0.4435 0.071 Uiso 1 1 calc R . .
C15 C 0.7309(3) 0.3369(3) 0.43301(15) 0.0304(7) Uani 1 1 d . A .
H15 H 0.7534 0.3014 0.3908 0.037 Uiso 1 1 calc R . .
C16 C 0.7266(4) 0.4617(3) 0.42808(17) 0.0438(9) Uani 1 1 d . . .
H16A H 0.6385 0.4679 0.3953 0.066 Uiso 1 1 calc R A .
H16B H 0.8259 0.4975 0.4158 0.066 Uiso 1 1 calc R . .
H16C H 0.7125 0.4999 0.4699 0.066 Uiso 1 1 calc R . .
C17 C 0.8629(3) 0.3234(3) 0.48545(16) 0.0391(8) Uani 1 1 d . . .
H17A H 0.8433 0.3573 0.5275 0.059 Uiso 1 1 calc R A .
H17B H 0.9643 0.3617 0.4762 0.059 Uiso 1 1 calc R . .
H17C H 0.8658 0.2427 0.4864 0.059 Uiso 1 1 calc R . .
C18 C 0.3946(3) 0.1218(2) 0.13558(13) 0.0198(6) Uani 1 1 d . A .
C19 C 0.2295(3) 0.0885(2) 0.12617(13) 0.0221(6) Uani 1 1 d . . .
C20 C 0.1468(3) 0.0917(3) 0.06579(14) 0.0261(7) Uani 1 1 d . A .
H20 H 0.0357 0.0672 0.0583 0.031 Uiso 1 1 calc R . .
C21 C 0.2213(3) 0.1294(3) 0.01662(14) 0.0280(7) Uani 1 1 d . . .
H21 H 0.1622 0.1303 -0.0245 0.034 Uiso 1 1 calc R A .
C22 C 0.3830(3) 0.1661(3) 0.02710(14) 0.0251(6) Uani 1 1 d . A .
H22 H 0.4340 0.1941 -0.0067 0.030 Uiso 1 1 calc R . .
C23 C 0.4718(3) 0.1628(2) 0.08633(14) 0.0217(6) Uani 1 1 d . . .
C24 C 0.6499(3) 0.2086(2) 0.09603(14) 0.0249(6) Uani 1 1 d . A .
H24 H 0.6996 0.1818 0.1357 0.030 Uiso 1 1 calc R . .
C25 C 0.6794(4) 0.3378(3) 0.10654(16) 0.0337(7) Uani 1 1 d . . .
H25A H 0.6364 0.3659 0.0673 0.051 Uiso 1 1 calc R A .
H25B H 0.7932 0.3664 0.1166 0.051 Uiso 1 1 calc R . .
H25C H 0.6275 0.3643 0.1425 0.051 Uiso 1 1 calc R . .
C26 C 0.7287(4) 0.1669(3) 0.03922(16) 0.0355(8) Uani 1 1 d . . .
H26A H 0.6852 0.1955 0.0002 0.053 Uiso 1 1 calc R A .
H26B H 0.7086 0.0838 0.0323 0.053 Uiso 1 1 calc R . .
H26C H 0.8427 0.1948 0.0488 0.053 Uiso 1 1 calc R . .
C27 C 0.1426(3) 0.0498(3) 0.18047(15) 0.0295(7) Uani 1 1 d . A .
H27 H 0.2105 0.0831 0.2223 0.035 Uiso 1 1 calc R B 2
C28 C -0.0143(3) 0.0924(3) 0.17963(17) 0.0416(9) Uani 1 1 d . . .
H28A H -0.0873 0.0547 0.1412 0.062 Uiso 1 1 calc R A .
H28B H 0.0036 0.1745 0.1788 0.062 Uiso 1 1 calc R . .
H28C H -0.0597 0.0752 0.2184 0.062 Uiso 1 1 calc R . .
C29 C 0.1175(4) -0.0779(3) 0.17754(19) 0.0465(9) Uani 1 1 d . . .
H29A H 0.0572 -0.1008 0.2116 0.070 Uiso 1 1 calc R A .
H29B H 0.2200 -0.1026 0.1838 0.070 Uiso 1 1 calc R . .
H29C H 0.0589 -0.1129 0.1354 0.070 Uiso 1 1 calc R . .
C30 C 0.1703(4) 0.3767(3) 0.37755(17) 0.0451(9) Uani 1 1 d . A .
H30A H 0.1317 0.4333 0.4055 0.068 Uiso 1 1 calc R . .
H30B H 0.2391 0.3370 0.4040 0.068 Uiso 1 1 calc R . .
H30C H 0.0805 0.3220 0.3535 0.068 Uiso 1 1 calc R . .
C31 C 0.2613(3) 0.4345(3) 0.33118(15) 0.0287(7) Uani 1 1 d . . .
C32 C 0.2858(3) 0.5510(3) 0.33426(14) 0.0276(7) Uani 1 1 d . A .
H32 H 0.2516 0.5968 0.3674 0.033 Uiso 1 1 calc R . .
C33 C 0.3629(3) 0.5996(3) 0.28686(14) 0.0241(6) Uani 1 1 d . A .
C34 C 0.3728(4) 0.7216(3) 0.27892(17) 0.0384(8) Uani 1 1 d . . .
H34A H 0.4678 0.7473 0.2602 0.058 Uiso 1 1 calc R A .
H34B H 0.3777 0.7663 0.3211 0.058 Uiso 1 1 calc R . .
H34C H 0.2793 0.7316 0.2502 0.058 Uiso 1 1 calc R . .
C35 C 0.4894(3) 0.5632(2) 0.19304(14) 0.0230(6) Uani 1 1 d . A .
C36 C 0.4008(3) 0.5639(3) 0.13249(14) 0.0263(7) Uani 1 1 d . . .
C37 C 0.4819(4) 0.6009(3) 0.08387(15) 0.0338(8) Uani 1 1 d . A .
H37 H 0.4250 0.6000 0.0421 0.041 Uiso 1 1 calc R . .
C38 C 0.6428(4) 0.6388(3) 0.09460(16) 0.0354(8) Uani 1 1 d . . .
H38 H 0.6952 0.6653 0.0608 0.042 Uiso 1 1 calc R A .
C39 C 0.7277(4) 0.6381(3) 0.15486(16) 0.0330(8) Uani 1 1 d . A .
H39 H 0.8384 0.6645 0.1620 0.040 Uiso 1 1 calc R . .
C40 C 0.6542(3) 0.5996(2) 0.20521(14) 0.0250(7) Uani 1 1 d . . .
C41 C 0.7508(3) 0.5967(3) 0.26988(15) 0.0312(7) Uani 1 1 d . A .
H41 H 0.6830 0.5488 0.2950 0.037 Uiso 1 1 calc R . .
C42 C 0.7985(5) 0.7139(3) 0.30820(18) 0.0517(10) Uani 1 1 d . . .
H42A H 0.8588 0.7644 0.2832 0.078 Uiso 1 1 calc R A .
H42B H 0.8639 0.7093 0.3490 0.078 Uiso 1 1 calc R . .
H42C H 0.7038 0.7438 0.3171 0.078 Uiso 1 1 calc R . .
C43 C 0.8973(4) 0.5435(3) 0.26329(18) 0.0482(10) Uani 1 1 d . . .
H43A H 0.8657 0.4672 0.2391 0.072 Uiso 1 1 calc R A .
H43B H 0.9520 0.5386 0.3063 0.072 Uiso 1 1 calc R . .
H43C H 0.9681 0.5904 0.2403 0.072 Uiso 1 1 calc R . .
C44 C 0.2226(3) 0.5248(3) 0.11899(15) 0.0308(7) Uani 1 1 d . A .
H44 H 0.1846 0.5153 0.1612 0.037 Uiso 1 1 calc R . .
C45 C 0.1804(4) 0.4111(3) 0.07697(19) 0.0518(10) Uani 1 1 d . . .
H45A H 0.2157 0.4182 0.0350 0.078 Uiso 1 1 calc R A .
H45B H 0.0658 0.3860 0.0706 0.078 Uiso 1 1 calc R . .
H45C H 0.2325 0.3555 0.0980 0.078 Uiso 1 1 calc R . .
C46 C 0.1376(4) 0.6125(4) 0.0882(2) 0.0526(10) Uani 1 1 d . . .
H46A H 0.1658 0.6187 0.0451 0.079 Uiso 1 1 calc R A .
H46B H 0.1694 0.6863 0.1151 0.079 Uiso 1 1 calc R . .
H46C H 0.0232 0.5883 0.0849 0.079 Uiso 1 1 calc R . .
Sn1A Sn 0.3282(8) 0.2030(7) 0.2707(3) 0.0768(19) Uani 0.05 1 d P A 2
Ge1A Ge 0.4843(16) 0.4243(12) 0.3017(7) 0.100(4) Uani 0.05 1 d P A 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'
N N 0.0061 0.0033 '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'
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
N2 Sn1 N1 82.88(8) . . ?
N2 Sn1 Ge1 95.41(5) . . ?
N1 Sn1 Ge1 103.68(5) . . ?
C31 Ge1 N3 84.34(12) . . ?
C31 Ge1 Sn1 114.94(9) . . ?
N3 Ge1 Sn1 102.00(6) . . ?
C2 N1 C6 119.7(2) . . ?
C2 N1 Sn1 112.43(17) . . ?
C6 N1 Sn1 124.81(18) . . ?
C2 N1 Sn1A 126.1(3) . . ?
C6 N1 Sn1A 100.6(2) . . ?
Sn1 N1 Sn1A 58.17(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 N2 C18 120.1(2) . . ?
C4 N2 Sn1 114.44(17) . . ?
C18 N2 Sn1 122.68(17) . . ?
C4 N2 Sn1A 123.7(3) . . ?
C18 N2 Sn1A 102.1(2) . . ?
Sn1 N2 Sn1A 57.11(18) . . ?
N1 C2 C3 124.1(3) . . ?
N1 C2 C1 119.8(2) . . ?
C3 C2 C1 116.1(2) . . ?
C33 N3 C35 120.4(2) . . ?
C33 N3 Ge1A 100.4(5) . . ?
C35 N3 Ge1A 124.2(4) . . ?
C33 N3 Ge1 111.51(18) . . ?
C35 N3 Ge1 126.90(18) . . ?
Ge1A N3 Ge1 50.1(4) . . ?
C2 C3 C4 128.5(2) . . ?
C2 C3 H3 115.7 . . ?
C4 C3 H3 115.7 . . ?
N2 C4 C3 122.8(2) . . ?
N2 C4 C5 120.5(2) . . ?
C3 C4 C5 116.7(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.4(3) . . ?
C7 C6 N1 120.0(2) . . ?
C11 C6 N1 119.6(2) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C15 117.7(3) . . ?
C6 C7 C15 123.1(2) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C6 118.0(3) . . ?
C10 C11 C12 118.5(3) . . ?
C6 C11 C12 123.5(3) . . ?
C11 C12 C13 110.3(3) . . ?
C11 C12 C14 112.2(3) . . ?
C13 C12 C14 109.5(3) . . ?
C11 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
C14 C12 H12 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 111.2(3) . . ?
C16 C15 C7 111.7(3) . . ?
C17 C15 C7 110.5(2) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C7 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.8(3) . . ?
C23 C18 N2 120.7(2) . . ?
C19 C18 N2 118.5(2) . . ?
C20 C19 C18 118.1(3) . . ?
C20 C19 C27 120.4(2) . . ?
C18 C19 C27 121.4(2) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C18 118.7(2) . . ?
C22 C23 C24 118.6(3) . . ?
C18 C23 C24 122.6(2) . . ?
C25 C24 C26 109.6(3) . . ?
C25 C24 C23 109.9(2) . . ?
C26 C24 C23 112.6(2) . . ?
C25 C24 H24 108.2 . . ?
C26 C24 H24 108.2 . . ?
C23 C24 H24 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C19 111.0(3) . . ?
C29 C27 C28 110.7(3) . . ?
C19 C27 C28 111.7(3) . . ?
C29 C27 Sn1A 127.4(3) . . ?
C19 C27 Sn1A 93.6(2) . . ?
C28 C27 Sn1A 101.0(3) . . ?
C29 C27 H27 107.7 . . ?
C19 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
Sn1A C27 H27 20.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 Ge1 110.0(2) . . ?
C30 C31 Ge1 128.2(3) . . ?
C32 C31 Ge1A 92.5(4) . . ?
C30 C31 Ge1A 133.6(4) . . ?
Ge1 C31 Ge1A 47.8(4) . . ?
C31 C32 C33 117.8(3) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
N3 C33 C32 114.5(3) . . ?
N3 C33 C34 122.5(3) . . ?
C32 C33 C34 122.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 122.0(3) . . ?
C36 C35 N3 119.3(2) . . ?
C40 C35 N3 118.7(3) . . ?
C37 C36 C35 117.5(3) . . ?
C37 C36 C44 120.1(3) . . ?
C35 C36 C44 122.4(3) . . ?
C38 C37 C36 121.8(3) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 121.4(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C35 117.5(3) . . ?
C39 C40 C41 120.2(3) . . ?
C35 C40 C41 122.3(3) . . ?
C40 C41 C42 111.6(3) . . ?
C40 C41 C43 112.4(3) . . ?
C42 C41 C43 109.7(3) . . ?
C40 C41 H41 107.6 . . ?
C42 C41 H41 107.6 . . ?
C43 C41 H41 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C36 110.8(3) . . ?
C45 C44 C46 110.5(3) . . ?
C36 C44 C46 112.0(3) . . ?
C45 C44 H44 107.8 . . ?
C36 C44 H44 107.8 . . ?
C46 C44 H44 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 Sn1A N2 76.7(2) . . ?
N1 Sn1A C27 120.9(3) . . ?
N2 Sn1A C27 69.1(2) . . ?
N1 Sn1A Ge1A 87.5(4) . . ?
N2 Sn1A Ge1A 104.2(4) . . ?
C27 Sn1A Ge1A 146.1(4) . . ?
N3 Ge1A C31 79.9(5) . . ?
N3 Ge1A Sn1A 113.5(6) . . ?
C31 Ge1A Sn1A 77.9(5) . . ?
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
Sn1 N2 2.231(2) . ?
Sn1 N1 2.233(2) . ?
Sn1 Ge1 2.7210(4) . ?
Ge1 C31 1.915(3) . ?
Ge1 N3 1.964(2) . ?
N1 C2 1.325(4) . ?
N1 C6 1.450(3) . ?
N1 Sn1A 2.346(7) . ?
C1 C2 1.513(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N2 C4 1.327(4) . ?
N2 C18 1.444(3) . ?
N2 Sn1A 2.417(8) . ?
C2 C3 1.406(4) . ?
N3 C33 1.342(3) . ?
N3 C35 1.439(3) . ?
N3 Ge1A 1.926(14) . ?
C3 C4 1.415(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.503(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.394(4) . ?
C6 C11 1.415(4) . ?
C7 C8 1.394(4) . ?
C7 C15 1.530(4) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.524(4) . ?
C12 C13 1.528(5) . ?
C12 C14 1.534(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.525(5) . ?
C15 C17 1.528(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.399(4) . ?
C18 C19 1.407(4) . ?
C19 C20 1.386(4) . ?
C19 C27 1.525(4) . ?
C20 C21 1.372(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.535(4) . ?
C24 C25 1.525(4) . ?
C24 C26 1.530(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.513(5) . ?
C27 C28 1.528(4) . ?
C27 Sn1A 2.668(8) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.496(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.380(4) . ?
C31 Ge1A 2.125(14) . ?
C32 C33 1.402(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.488(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.404(4) . ?
C35 C40 1.409(4) . ?
C36 C37 1.390(4) . ?
C36 C44 1.523(4) . ?
C37 C38 1.380(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.513(4) . ?
C41 C42 1.515(5) . ?
C41 C43 1.527(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.512(5) . ?
C44 C46 1.535(5) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Sn1A Ge1A 2.759(17) . ?
