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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/65/7106557.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_7106557
loop_
_publ_author_name
'Sankaranarayana Pillai Sarish'
'Sakya S. Sen'
'Herbert W. Roesky'
'Ina Objartel'
'Dietmar Stalke'
_publ_section_title
;
 Elegant approach to spacer arranged silagermylene and bis(germylene)
 compounds
;
_journal_name_full               Chem.Commun.
_journal_page_first              7206
_journal_paper_doi               10.1039/c1cc12205c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C44 H63 Cl Ge N4 Si'
_chemical_formula_weight         784.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.3880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1815(10)
_cell_length_b                   22.4798(17)
_cell_length_c                   15.2220(11)
_cell_measurement_reflns_used    9154
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      27.241
_cell_measurement_theta_min      2.4095
_cell_volume                     4327.3(6)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'Apex2 v2010.7-0'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XSHELL vers. 4.01'
_computing_publication_material  'XSHELL vers. 4.01'
_computing_structure_refinement  'SHELXL in SHELXTL Version 2008/4'
_computing_structure_solution    'SHELXS in SHELXTL Version 2008/4'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC quazar mirror optics'
_diffrn_radiation_source         'INCOTEC Mo Micro Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            96322
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9093
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0318
_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)+(0.0236P)²+3.5038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                7576
_reflns_number_total             9189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12205c.txt
_cod_data_source_block           sad_p21n
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7106557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.444680(15) 0.170708(8) 0.394665(13) 0.01425(5) Uani 1 1 d . . .
Cl1 Cl 0.40184(4) 0.08327(2) 0.30961(3) 0.02227(10) Uani 1 1 d . . .
Si1 Si 0.33955(4) 0.14923(2) 0.70837(3) 0.01742(11) Uani 1 1 d . . .
N1 N 0.38343(12) 0.09626(7) 0.80568(10) 0.0168(3) Uani 1 1 d . . .
N2 N 0.22351(12) 0.12208(7) 0.74599(10) 0.0190(3) Uani 1 1 d . . .
N3 N 0.36040(11) 0.14833(6) 0.47885(10) 0.0134(3) Uani 1 1 d . . .
N4 N 0.57216(11) 0.14029(6) 0.48167(10) 0.0137(3) Uani 1 1 d . . .
C1 C 0.28665(15) 0.09288(8) 0.81729(12) 0.0168(4) Uani 1 1 d . . .
C2 C 0.25521(15) 0.06534(8) 0.89515(12) 0.0191(4) Uani 1 1 d . . .
C3 C 0.20455(18) 0.01078(9) 0.88421(15) 0.0307(5) Uani 1 1 d . . .
H3 H 0.1914 -0.0097 0.8276 0.037 Uiso 1 1 calc R . .
C4 C 0.1729(2) -0.01405(10) 0.95575(18) 0.0413(6) Uani 1 1 d . . .
H4 H 0.1379 -0.0514 0.9478 0.050 Uiso 1 1 calc R . .
C5 C 0.1922(2) 0.01543(11) 1.03858(16) 0.0377(6) Uani 1 1 d . . .
H5 H 0.1704 -0.0017 1.0874 0.045 Uiso 1 1 calc R . .
C6 C 0.24306(18) 0.06977(10) 1.05010(14) 0.0327(5) Uani 1 1 d . . .
H6 H 0.2567 0.0900 1.1070 0.039 Uiso 1 1 calc R . .
C7 C 0.27428(17) 0.09479(9) 0.97853(13) 0.0257(4) Uani 1 1 d . . .
H7 H 0.3089 0.1323 0.9866 0.031 Uiso 1 1 calc R . .
C8 C 0.48406(15) 0.06718(8) 0.85404(13) 0.0194(4) Uani 1 1 d . . .
C9 C 0.56685(15) 0.09116(9) 0.81033(13) 0.0228(4) Uani 1 1 d . . .
H9A H 0.5462 0.0812 0.7450 0.034 Uiso 1 1 calc R . .
H9B H 0.6357 0.0732 0.8403 0.034 Uiso 1 1 calc R . .
H9C H 0.5718 0.1345 0.8177 0.034 Uiso 1 1 calc R . .
C10 C 0.51737(17) 0.08130(11) 0.95594(13) 0.0296(5) Uani 1 1 d . . .
H10A H 0.5168 0.1245 0.9646 0.044 Uiso 1 1 calc R . .
H10B H 0.5888 0.0659 0.9838 0.044 Uiso 1 1 calc R . .
H10C H 0.4679 0.0626 0.9850 0.044 Uiso 1 1 calc R . .
C11 C 0.47262(17) -0.00006(9) 0.83777(15) 0.0293(5) Uani 1 1 d . . .
H11A H 0.4183 -0.0155 0.8643 0.044 Uiso 1 1 calc R . .
H11B H 0.5403 -0.0196 0.8668 0.044 Uiso 1 1 calc R . .
H11C H 0.4520 -0.0081 0.7718 0.044 Uiso 1 1 calc R . .
C12 C 0.11317(15) 0.14338(9) 0.72987(13) 0.0235(4) Uani 1 1 d . . .
C13 C 0.0940(2) 0.18594(12) 0.64800(16) 0.0446(7) Uani 1 1 d . . .
H13A H 0.1454 0.2185 0.6629 0.067 Uiso 1 1 calc R . .
H13B H 0.0223 0.2022 0.6343 0.067 Uiso 1 1 calc R . .
H13C H 0.1021 0.1643 0.5945 0.067 Uiso 1 1 calc R . .
C14 C 0.03711(19) 0.09169(12) 0.7060(2) 0.0543(8) Uani 1 1 d . . .
H14A H 0.0537 0.0675 0.6583 0.081 Uiso 1 1 calc R . .
H14B H -0.0354 0.1068 0.6836 0.081 Uiso 1 1 calc R . .
H14C H 0.0437 0.0673 0.7606 0.081 Uiso 1 1 calc R . .
C15 C 0.09764(18) 0.17823(11) 0.81084(16) 0.0362(5) Uani 1 1 d . . .
H15A H 0.1024 0.1511 0.8623 0.054 Uiso 1 1 calc R . .
H15B H 0.0279 0.1972 0.7933 0.054 Uiso 1 1 calc R . .
H15C H 0.1526 0.2088 0.8291 0.054 Uiso 1 1 calc R . .
C16 C 0.31872(15) 0.09388(8) 0.60361(12) 0.0161(4) Uani 1 1 d . . .
H16A H 0.2475(17) 0.0996(9) 0.5725(13) 0.017(5) Uiso 1 1 d . . .
H16B H 0.3282(15) 0.0539(9) 0.6259(13) 0.015(5) Uiso 1 1 d . . .
C17 C 0.38619(14) 0.10620(8) 0.54269(11) 0.0132(3) Uani 1 1 d . . .
C18 C 0.48258(14) 0.07437(8) 0.55831(12) 0.0141(4) Uani 1 1 d . . .
H18 H 0.4895(15) 0.0418(9) 0.5951(13) 0.012(5) Uiso 1 1 d . . .
C19 C 0.57182(14) 0.09210(8) 0.53494(12) 0.0146(4) Uani 1 1 d . . .
C20 C 0.67250(15) 0.05707(9) 0.57033(14) 0.0217(4) Uani 1 1 d . . .
H20A H 0.6911 0.0383 0.5189 0.033 Uiso 1 1 calc R . .
H20B H 0.6623 0.0263 0.6127 0.033 Uiso 1 1 calc R . .
H20C H 0.7296 0.0838 0.6025 0.033 Uiso 1 1 calc R . .
C21 C 0.25976(14) 0.17913(8) 0.45727(12) 0.0149(4) Uani 1 1 d . . .
C22 C 0.25793(14) 0.24023(8) 0.47754(12) 0.0170(4) Uani 1 1 d . . .
C23 C 0.16171(15) 0.27027(9) 0.44702(13) 0.0214(4) Uani 1 1 d . . .
H23 H 0.1587 0.3113 0.4607 0.026 Uiso 1 1 calc R . .
C24 C 0.07072(15) 0.24171(9) 0.39729(13) 0.0222(4) Uani 1 1 d . . .
H24 H 0.0065 0.2633 0.3758 0.027 Uiso 1 1 calc R . .
C25 C 0.07373(14) 0.18162(9) 0.37904(13) 0.0201(4) Uani 1 1 d . . .
H25 H 0.0106 0.1621 0.3459 0.024 Uiso 1 1 calc R . .
C26 C 0.16700(14) 0.14883(8) 0.40804(12) 0.0169(4) Uani 1 1 d . . .
C27 C 0.35497(15) 0.27626(8) 0.52808(13) 0.0191(4) Uani 1 1 d . . .
H27 H 0.4157 0.2482 0.5499 0.023 Uiso 1 1 calc R . .
C28 C 0.38431(16) 0.32177(9) 0.46397(13) 0.0239(4) Uani 1 1 d . . .
H28A H 0.4002 0.3009 0.4129 0.036 Uiso 1 1 calc R . .
H28B H 0.4466 0.3444 0.4980 0.036 Uiso 1 1 calc R . .
H28C H 0.3249 0.3490 0.4402 0.036 Uiso 1 1 calc R . .
C29 C 0.33837(17) 0.30851(9) 0.61184(14) 0.0258(4) Uani 1 1 d . . .
H29A H 0.2794 0.3366 0.5919 0.039 Uiso 1 1 calc R . .
H29B H 0.4029 0.3302 0.6433 0.039 Uiso 1 1 calc R . .
H29C H 0.3222 0.2793 0.6538 0.039 Uiso 1 1 calc R . .
C30 C 0.16343(14) 0.08276(8) 0.38345(13) 0.0189(4) Uani 1 1 d . . .
H30 H 0.2364 0.0662 0.4076 0.023 Uiso 1 1 calc R . .
C31 C 0.08973(16) 0.04777(9) 0.42689(14) 0.0261(4) Uani 1 1 d . . .
H31A H 0.1109 0.0545 0.4932 0.039 Uiso 1 1 calc R . .
H31B H 0.0945 0.0052 0.4145 0.039 Uiso 1 1 calc R . .
H31C H 0.0167 0.0613 0.4007 0.039 Uiso 1 1 calc R . .
C32 C 0.12765(16) 0.07333(9) 0.27938(13) 0.0258(4) Uani 1 1 d . . .
H32A H 0.1302 0.0308 0.2658 0.039 Uiso 1 1 calc R . .
H32B H 0.1748 0.0952 0.2513 0.039 Uiso 1 1 calc R . .
H32C H 0.0552 0.0880 0.2546 0.039 Uiso 1 1 calc R . .
C33 C 0.66970(13) 0.17099(8) 0.48496(12) 0.0158(4) Uani 1 1 d . . .
C34 C 0.71121(14) 0.21097(8) 0.55719(12) 0.0174(4) Uani 1 1 d . . .
C35 C 0.80118(15) 0.24347(9) 0.55664(13) 0.0212(4) Uani 1 1 d . . .
H35 H 0.8310 0.2702 0.6054 0.025 Uiso 1 1 calc R . .
C36 C 0.84777(15) 0.23740(9) 0.48634(14) 0.0232(4) Uani 1 1 d . . .
H36 H 0.9081 0.2605 0.4863 0.028 Uiso 1 1 calc R . .
C37 C 0.80624(15) 0.19769(9) 0.41629(14) 0.0225(4) Uani 1 1 d . . .
H37 H 0.8385 0.1938 0.3681 0.027 Uiso 1 1 calc R . .
C38 C 0.71772(14) 0.16304(8) 0.41462(13) 0.0183(4) Uani 1 1 d . . .
C39 C 0.66383(15) 0.21945(9) 0.63652(13) 0.0216(4) Uani 1 1 d . . .
H39 H 0.5948 0.1978 0.6219 0.026 Uiso 1 1 calc R . .
C40 C 0.64304(18) 0.28510(10) 0.65161(15) 0.0313(5) Uani 1 1 d . . .
H40A H 0.7106 0.3060 0.6749 0.047 Uiso 1 1 calc R . .
H40B H 0.6022 0.2884 0.6961 0.047 Uiso 1 1 calc R . .
H40C H 0.6030 0.3030 0.5934 0.047 Uiso 1 1 calc R . .
C41 C 0.73637(18) 0.19362(11) 0.72528(14) 0.0321(5) Uani 1 1 d . . .
H41A H 0.7439 0.1507 0.7181 0.048 Uiso 1 1 calc R . .
H41B H 0.7056 0.2011 0.7758 0.048 Uiso 1 1 calc R . .
H41C H 0.8060 0.2126 0.7387 0.048 Uiso 1 1 calc R . .
C42 C 0.67844(15) 0.11777(8) 0.33854(13) 0.0198(4) Uani 1 1 d . . .
H42 H 0.6208 0.0941 0.3528 0.024 Uiso 1 1 calc R . .
C43 C 0.76707(16) 0.07453(10) 0.33417(15) 0.0290(5) Uani 1 1 d . . .
H43A H 0.8196 0.0955 0.3112 0.044 Uiso 1 1 calc R . .
H43B H 0.7371 0.0415 0.2929 0.044 Uiso 1 1 calc R . .
H43C H 0.8010 0.0589 0.3956 0.044 Uiso 1 1 calc R . .
C44 C 0.63179(17) 0.14849(9) 0.24603(13) 0.0264(4) Uani 1 1 d . . .
H44A H 0.5729 0.1741 0.2495 0.040 Uiso 1 1 calc R . .
H44B H 0.6061 0.1184 0.1984 0.040 Uiso 1 1 calc R . .
H44C H 0.6865 0.1726 0.2310 0.040 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
N4 Ge1 N3 90.27(6) . . ?
N4 Ge1 Cl1 96.25(4) . . ?
N3 Ge1 Cl1 93.03(4) . . ?
N1 Si1 N2 69.31(7) . . ?
N1 Si1 C16 100.39(8) . . ?
N2 Si1 C16 95.83(8) . . ?
C1 N1 C8 131.68(15) . . ?
C1 N1 Si1 92.73(11) . . ?
C8 N1 Si1 135.59(12) . . ?
C1 N2 C12 130.42(16) . . ?
C1 N2 Si1 91.88(12) . . ?
C12 N2 Si1 133.50(13) . . ?
C17 N3 C21 122.31(14) . . ?
C17 N3 Ge1 125.32(12) . . ?
C21 N3 Ge1 112.09(11) . . ?
C19 N4 C33 120.91(14) . . ?
C19 N4 Ge1 122.71(12) . . ?
C33 N4 Ge1 116.35(11) . . ?
N1 C1 N2 105.25(15) . . ?
N1 C1 C2 127.99(16) . . ?
N2 C1 C2 126.69(17) . . ?
C3 C2 C7 119.25(18) . . ?
C3 C2 C1 120.25(17) . . ?
C7 C2 C1 120.48(17) . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
N1 C8 C10 112.10(16) . . ?
N1 C8 C9 106.16(15) . . ?
C10 C8 C9 109.53(16) . . ?
N1 C8 C11 108.83(15) . . ?
C10 C8 C11 110.95(17) . . ?
C9 C8 C11 109.12(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C14 110.16(18) . . ?
N2 C12 C15 112.42(16) . . ?
C14 C12 C15 111.0(2) . . ?
N2 C12 C13 105.34(16) . . ?
C14 C12 C13 109.8(2) . . ?
C15 C12 C13 107.92(19) . . ?
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 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Si1 114.55(12) . . ?
C17 C16 H16A 110.6(12) . . ?
Si1 C16 H16A 102.3(12) . . ?
C17 C16 H16B 110.9(12) . . ?
Si1 C16 H16B 109.3(11) . . ?
H16A C16 H16B 108.8(17) . . ?
N3 C17 C18 120.91(16) . . ?
N3 C17 C16 121.04(16) . . ?
C18 C17 C16 117.93(16) . . ?
C19 C18 C17 126.82(16) . . ?
C19 C18 H18 116.5(12) . . ?
C17 C18 H18 116.0(12) . . ?
N4 C19 C18 122.17(16) . . ?
N4 C19 C20 118.76(16) . . ?
C18 C19 C20 119.07(16) . . ?
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 . . ?
C22 C21 C26 121.29(16) . . ?
C22 C21 N3 119.14(16) . . ?
C26 C21 N3 119.25(16) . . ?
C23 C22 C21 117.95(17) . . ?
C23 C22 C27 117.69(16) . . ?
C21 C22 C27 124.33(16) . . ?
C24 C23 C22 121.60(18) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 119.63(17) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.74(18) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 117.77(17) . . ?
C25 C26 C30 118.21(17) . . ?
C21 C26 C30 124.01(16) . . ?
C22 C27 C29 111.95(16) . . ?
C22 C27 C28 111.01(15) . . ?
C29 C27 C28 109.47(16) . . ?
C22 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
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 . . ?
C26 C30 C32 111.48(15) . . ?
C26 C30 C31 111.80(16) . . ?
C32 C30 C31 109.02(16) . . ?
C26 C30 H30 108.1 . . ?
C32 C30 H30 108.1 . . ?
C31 C30 H30 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 121.28(16) . . ?
C38 C33 N4 120.09(16) . . ?
C34 C33 N4 118.53(15) . . ?
C35 C34 C33 118.29(17) . . ?
C35 C34 C39 118.67(17) . . ?
C33 C34 C39 123.02(16) . . ?
C36 C35 C34 121.13(18) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.73(18) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.46(18) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C33 118.05(17) . . ?
C37 C38 C42 119.39(16) . . ?
C33 C38 C42 122.55(16) . . ?
C34 C39 C40 111.79(16) . . ?
C34 C39 C41 111.04(16) . . ?
C40 C39 C41 109.07(17) . . ?
C34 C39 H39 108.3 . . ?
C40 C39 H39 108.3 . . ?
C41 C39 H39 108.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 C44 111.14(16) . . ?
C38 C42 C43 110.94(16) . . ?
C44 C42 C43 110.99(16) . . ?
C38 C42 H42 107.9 . . ?
C44 C42 H42 107.9 . . ?
C43 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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
Ge1 N4 1.9467(14) . ?
Ge1 N3 1.9832(14) . ?
Ge1 Cl1 2.3337(5) . ?
Si1 N1 1.8609(15) . ?
Si1 N2 1.8800(17) . ?
Si1 C16 1.9798(19) . ?
N1 C1 1.338(2) . ?
N1 C8 1.476(2) . ?
N2 C1 1.339(2) . ?
N2 C12 1.484(2) . ?
N3 C17 1.330(2) . ?
N3 C21 1.450(2) . ?
N4 C19 1.354(2) . ?
N4 C33 1.448(2) . ?
C1 C2 1.496(2) . ?
C2 C3 1.384(3) . ?
C2 C7 1.390(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C10 1.522(3) . ?
C8 C9 1.528(3) . ?
C8 C11 1.532(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.511(3) . ?
C12 C15 1.522(3) . ?
C12 C13 1.534(3) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.481(2) . ?
C16 H16A 0.93(2) . ?
C16 H16B 0.96(2) . ?
C17 C18 1.419(2) . ?
C18 C19 1.380(2) . ?
C18 H18 0.910(19) . ?
C19 C20 1.506(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.409(3) . ?
C21 C26 1.416(3) . ?
C22 C23 1.396(3) . ?
C22 C27 1.526(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C30 1.529(3) . ?
C27 C29 1.535(3) . ?
C27 C28 1.537(3) . ?
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 C32 1.535(3) . ?
C30 C31 1.537(3) . ?
C30 H30 1.0000 . ?
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 C38 1.401(2) . ?
C33 C34 1.406(3) . ?
C34 C35 1.395(3) . ?
C34 C39 1.520(3) . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(3) . ?
C37 H37 0.9500 . ?
C38 C42 1.519(3) . ?
C39 C40 1.530(3) . ?
C39 C41 1.532(3) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.533(3) . ?
C42 C43 1.536(3) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si1 N1 C1 -5.92(10) . . . . ?
C16 Si1 N1 C1 -98.27(12) . . . . ?
N2 Si1 N1 C8 173.62(19) . . . . ?
C16 Si1 N1 C8 81.26(18) . . . . ?
N1 Si1 N2 C1 5.92(10) . . . . ?
C16 Si1 N2 C1 104.84(12) . . . . ?
N1 Si1 N2 C12 163.67(19) . . . . ?
C16 Si1 N2 C12 -97.40(18) . . . . ?
N4 Ge1 N3 C17 -24.36(14) . . . . ?
Cl1 Ge1 N3 C17 71.91(14) . . . . ?
N4 Ge1 N3 C21 161.62(12) . . . . ?
Cl1 Ge1 N3 C21 -102.11(11) . . . . ?
N3 Ge1 N4 C19 34.95(14) . . . . ?
Cl1 Ge1 N4 C19 -58.12(13) . . . . ?
N3 Ge1 N4 C33 -146.89(12) . . . . ?
Cl1 Ge1 N4 C33 120.04(12) . . . . ?
C8 N1 C1 N2 -171.49(17) . . . . ?
Si1 N1 C1 N2 8.07(14) . . . . ?
C8 N1 C1 C2 11.3(3) . . . . ?
Si1 N1 C1 C2 -169.09(17) . . . . ?
C12 N2 C1 N1 -166.85(18) . . . . ?
Si1 N2 C1 N1 -7.99(14) . . . . ?
C12 N2 C1 C2 10.4(3) . . . . ?
Si1 N2 C1 C2 169.23(17) . . . . ?
N1 C1 C2 C3 -104.4(2) . . . . ?
N2 C1 C2 C3 79.0(3) . . . . ?
N1 C1 C2 C7 77.0(3) . . . . ?
N2 C1 C2 C7 -99.5(2) . . . . ?
C7 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C4 -178.3(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C3 C2 C7 C6 0.1(3) . . . . ?
C1 C2 C7 C6 178.62(19) . . . . ?
C1 N1 C8 C10 -58.5(3) . . . . ?
Si1 N1 C8 C10 122.10(17) . . . . ?
C1 N1 C8 C9 -178.07(18) . . . . ?
Si1 N1 C8 C9 2.5(2) . . . . ?
C1 N1 C8 C11 64.6(2) . . . . ?
Si1 N1 C8 C11 -114.78(18) . . . . ?
C1 N2 C12 C14 -74.8(3) . . . . ?
Si1 N2 C12 C14 134.95(19) . . . . ?
C1 N2 C12 C15 49.6(3) . . . . ?
Si1 N2 C12 C15 -100.6(2) . . . . ?
C1 N2 C12 C13 166.8(2) . . . . ?
Si1 N2 C12 C13 16.6(3) . . . . ?
N1 Si1 C16 C17 -119.20(14) . . . . ?
N2 Si1 C16 C17 170.82(13) . . . . ?
C21 N3 C17 C18 176.12(16) . . . . ?
Ge1 N3 C17 C18 2.7(2) . . . . ?
C21 N3 C17 C16 -8.0(2) . . . . ?
Ge1 N3 C17 C16 178.59(12) . . . . ?
Si1 C16 C17 N3 -80.80(18) . . . . ?
Si1 C16 C17 C18 95.23(17) . . . . ?
N3 C17 C18 C19 21.1(3) . . . . ?
C16 C17 C18 C19 -154.94(17) . . . . ?
C33 N4 C19 C18 156.98(16) . . . . ?
Ge1 N4 C19 C18 -24.9(2) . . . . ?
C33 N4 C19 C20 -22.5(2) . . . . ?
Ge1 N4 C19 C20 155.54(13) . . . . ?
C17 C18 C19 N4 -9.2(3) . . . . ?
C17 C18 C19 C20 170.31(17) . . . . ?
C17 N3 C21 C22 113.14(19) . . . . ?
Ge1 N3 C21 C22 -72.63(17) . . . . ?
C17 N3 C21 C26 -73.3(2) . . . . ?
Ge1 N3 C21 C26 100.98(16) . . . . ?
C26 C21 C22 C23 -0.4(3) . . . . ?
N3 C21 C22 C23 173.06(15) . . . . ?
C26 C21 C22 C27 -178.38(16) . . . . ?
N3 C21 C22 C27 -4.9(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C27 C22 C23 C24 177.22(17) . . . . ?
C22 C23 C24 C25 1.7(3) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C24 C25 C26 C30 -179.01(17) . . . . ?
C22 C21 C26 C25 0.9(3) . . . . ?
N3 C21 C26 C25 -172.61(15) . . . . ?
C22 C21 C26 C30 179.76(16) . . . . ?
N3 C21 C26 C30 6.3(3) . . . . ?
C23 C22 C27 C29 56.4(2) . . . . ?
C21 C22 C27 C29 -125.66(19) . . . . ?
C23 C22 C27 C28 -66.3(2) . . . . ?
C21 C22 C27 C28 111.67(19) . . . . ?
C25 C26 C30 C32 59.7(2) . . . . ?
C21 C26 C30 C32 -119.19(19) . . . . ?
C25 C26 C30 C31 -62.6(2) . . . . ?
C21 C26 C30 C31 118.50(19) . . . . ?
C19 N4 C33 C38 103.8(2) . . . . ?
Ge1 N4 C33 C38 -74.41(19) . . . . ?
C19 N4 C33 C34 -79.6(2) . . . . ?
Ge1 N4 C33 C34 102.19(16) . . . . ?
C38 C33 C34 C35 0.9(3) . . . . ?
N4 C33 C34 C35 -175.67(16) . . . . ?
C38 C33 C34 C39 -177.89(17) . . . . ?
N4 C33 C34 C39 5.6(3) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C39 C34 C35 C36 179.81(18) . . . . ?
C34 C35 C36 C37 -1.4(3) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C36 C37 C38 C33 2.0(3) . . . . ?
C36 C37 C38 C42 -176.93(18) . . . . ?
C34 C33 C38 C37 -2.3(3) . . . . ?
N4 C33 C38 C37 174.19(16) . . . . ?
C34 C33 C38 C42 176.53(17) . . . . ?
N4 C33 C38 C42 -7.0(3) . . . . ?
C35 C34 C39 C40 52.7(2) . . . . ?
C33 C34 C39 C40 -128.53(19) . . . . ?
C35 C34 C39 C41 -69.4(2) . . . . ?
C33 C34 C39 C41 109.4(2) . . . . ?
C37 C38 C42 C44 -68.7(2) . . . . ?
C33 C38 C42 C44 112.4(2) . . . . ?
C37 C38 C42 C43 55.3(2) . . . . ?
C33 C38 C42 C43 -123.55(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181958
