#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:42:04 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715768.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_7715768
loop_
_publ_author_name
'Ramachandran, Mridhul R. K.'
'Karwasara, Surendar'
'Zhu, Hui'
'Schnakenburg, Gregor'
'Streubel, Rainer'
_publ_section_title
;
 Synthesis of tricyclic 1,4-dihydro-1,4-phosphagermines - trying to
 establish molecular fencing of reactive centers.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7953
_journal_page_last               7957
_journal_paper_doi               10.1039/d4dt00895b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C46 H56 Cl Ge N5 S2, C7 H8'
_chemical_formula_sum            'C53 H64 Cl Ge N5 S2'
_chemical_formula_weight         943.25
_chemical_name_systematic        SKARR-8
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-01 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.1421(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.74459(15)
_cell_length_b                   26.5970(5)
_cell_length_c                   17.9341(3)
_cell_measurement_reflns_used    66894
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.01
_cell_measurement_theta_min      3.04
_cell_volume                     4969.77(15)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66889
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.469
_diffrn_reflns_theta_min         3.036
_diffrn_source                   'Axo Cu'
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.6023
_exptl_absorpt_correction_T_min  0.5369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²+2.9195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8282
_reflns_number_total             9383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00895b2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7715765--7715769.cif.'
_cod_original_cell_volume        4969.76(14)
_cod_database_code               7715768
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.812
_shelx_estimated_absorpt_t_min   0.657
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C24(H24), C27(H27), C29(H29),
 C36(H36), C38(H38), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C53(H53A,H53B,
 H53C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge Ge 0.42529(2) 0.58384(2) 0.16350(2) 0.01329(5) Uani 1 1 d . . . . .
Cl Cl 0.31778(4) 0.55970(2) 0.04983(2) 0.02000(9) Uani 1 1 d . . . . .
S1 S -0.00148(4) 0.67492(2) 0.25100(2) 0.01981(9) Uani 1 1 d . . . . .
S2 S 0.69833(4) 0.43226(2) 0.36357(2) 0.02396(10) Uani 1 1 d . . . . .
N1 N 0.18316(12) 0.62766(5) 0.19587(7) 0.0137(2) Uani 1 1 d . . . . .
N2 N 0.25226(12) 0.65610(5) 0.31220(7) 0.0140(3) Uani 1 1 d . . . . .
N3 N 0.56603(12) 0.50943(5) 0.27990(7) 0.0152(3) Uani 1 1 d . . . . .
N4 N 0.57552(12) 0.44231(5) 0.21206(7) 0.0158(3) Uani 1 1 d . . . . .
N5 N 0.54769(13) 0.62814(5) 0.15625(8) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.31405(14) 0.61537(5) 0.21929(9) 0.0143(3) Uani 1 1 d . . . . .
C2 C 0.14437(15) 0.65276(5) 0.25314(8) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.35503(15) 0.63367(5) 0.29155(9) 0.0148(3) Uani 1 1 d . . . . .
H3 H 0.440074 0.631479 0.322824 0.018 Uiso 1 1 calc R . . . .
C4 C 0.09558(14) 0.61360(6) 0.12458(8) 0.0142(3) Uani 1 1 d . . . . .
C5 C 0.08396(15) 0.64451(6) 0.06043(9) 0.0167(3) Uani 1 1 d . . . . .
C6 C 0.00319(15) 0.62819(6) -0.00835(9) 0.0182(3) Uani 1 1 d . . . . .
H6 H -0.005925 0.648387 -0.053056 0.022 Uiso 1 1 calc R . . . .
C7 C -0.06445(16) 0.58328(6) -0.01357(9) 0.0198(3) Uani 1 1 d . . . . .
C8 C -0.05268(16) 0.55426(6) 0.05241(9) 0.0200(3) Uani 1 1 d . . . . .
H8 H -0.099988 0.523852 0.049586 0.024 Uiso 1 1 calc R . . . .
C9 C 0.02713(15) 0.56895(6) 0.12248(9) 0.0174(3) Uani 1 1 d . . . . .
C10 C 0.15694(18) 0.69318(6) 0.06528(10) 0.0248(4) Uani 1 1 d . . . . .
H10A H 0.247182 0.686087 0.067238 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.151093 0.711392 0.111806 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.120060 0.713769 0.019941 0.037 Uiso 1 1 calc GR . . . .
C11 C -0.15183(18) 0.56698(7) -0.08907(10) 0.0274(4) Uani 1 1 d . . . . .
H11A H -0.230808 0.586969 -0.099382 0.041 Uiso 1 1 calc GR . . . .
H11B H -0.173051 0.531305 -0.086257 0.041 Uiso 1 1 calc GR . . . .
H11C H -0.108310 0.572081 -0.130548 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.03814(18) 0.53803(6) 0.19426(10) 0.0249(4) Uani 1 1 d . . . . .
H12A H -0.013778 0.507491 0.181635 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.007245 0.557727 0.232285 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.128112 0.528770 0.215511 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.25740(14) 0.67790(6) 0.38636(8) 0.0146(3) Uani 1 1 d . . . . .
C14 C 0.30827(15) 0.72606(6) 0.40169(9) 0.0188(3) Uani 1 1 d . . . . .
C15 C 0.31862(16) 0.74562(6) 0.47506(10) 0.0208(3) Uani 1 1 d . . . . .
H15 H 0.352237 0.778517 0.486613 0.025 Uiso 1 1 calc R . . . .
C16 C 0.28098(15) 0.71816(6) 0.53168(9) 0.0193(3) Uani 1 1 d . . . . .
C17 C 0.22806(15) 0.67050(6) 0.51327(9) 0.0175(3) Uani 1 1 d . . . . .
H17 H 0.200181 0.651845 0.551361 0.021 Uiso 1 1 calc R . . . .
C18 C 0.21501(15) 0.64958(6) 0.44082(9) 0.0154(3) Uani 1 1 d . . . . .
C19 C 0.35171(19) 0.75559(6) 0.34096(10) 0.0279(4) Uani 1 1 d . . . . .
H19A H 0.434628 0.742640 0.335879 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.360628 0.791114 0.355812 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.288129 0.752225 0.291698 0.042 Uiso 1 1 calc GR . . . .
C20 C 0.30015(19) 0.73807(7) 0.61236(10) 0.0301(4) Uani 1 1 d . . . . .
H20A H 0.230761 0.725959 0.634429 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.299396 0.774905 0.611254 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.382765 0.726279 0.643866 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.15675(16) 0.59816(6) 0.42180(9) 0.0193(3) Uani 1 1 d . . . . .
H21A H 0.067201 0.601655 0.392796 0.029 Uiso 1 1 calc GR . . . .
H21B H 0.160150 0.579642 0.469497 0.029 Uiso 1 1 calc GR . . . .
H21C H 0.205047 0.579756 0.390732 0.029 Uiso 1 1 calc GR . . . .
C22 C 0.49916(14) 0.52026(6) 0.20398(9) 0.0152(3) Uani 1 1 d . . . . .
C23 C 0.61391(15) 0.46134(6) 0.28527(9) 0.0163(3) Uani 1 1 d . . . . .
C24 C 0.50649(15) 0.47812(6) 0.16303(9) 0.0169(3) Uani 1 1 d . . . . .
H24 H 0.470261 0.473849 0.109530 0.020 Uiso 1 1 calc R . . . .
C25 C 0.57339(15) 0.54127(6) 0.34593(8) 0.0155(3) Uani 1 1 d . . . . .
C26 C 0.67087(15) 0.57711(6) 0.36430(9) 0.0172(3) Uani 1 1 d . . . . .
C27 C 0.67069(16) 0.60908(6) 0.42616(9) 0.0200(3) Uani 1 1 d . . . . .
H27 H 0.733569 0.634868 0.438420 0.024 Uiso 1 1 calc R . . . .
C28 C 0.58136(16) 0.60435(6) 0.47036(9) 0.0199(3) Uani 1 1 d . . . . .
C29 C 0.48992(16) 0.56615(6) 0.45234(9) 0.0186(3) Uani 1 1 d . . . . .
H29 H 0.430856 0.561642 0.483493 0.022 Uiso 1 1 calc R . . . .
C30 C 0.48338(15) 0.53442(6) 0.38950(9) 0.0169(3) Uani 1 1 d . . . . .
C31 C 0.77503(16) 0.57957(6) 0.32170(10) 0.0221(3) Uani 1 1 d . . . . .
H31A H 0.828572 0.609262 0.338475 0.033 Uiso 1 1 calc GR . . . .
H31B H 0.736342 0.581837 0.266345 0.033 Uiso 1 1 calc GR . . . .
H31C H 0.828121 0.549225 0.332510 0.033 Uiso 1 1 calc GR . . . .
C32 C 0.58325(18) 0.63967(7) 0.53663(10) 0.0270(4) Uani 1 1 d . . . . .
H32A H 0.512462 0.631309 0.560050 0.041 Uiso 1 1 calc GR . . . .
H32B H 0.573465 0.674365 0.517700 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.665030 0.636241 0.575107 0.041 Uiso 1 1 calc GR . . . .
C33 C 0.38185(16) 0.49440(6) 0.36857(9) 0.0209(3) Uani 1 1 d . . . . .
H33A H 0.325069 0.502048 0.318199 0.031 Uiso 1 1 calc GR . . . .
H33B H 0.331605 0.493423 0.407387 0.031 Uiso 1 1 calc GR . . . .
H33C H 0.422759 0.461671 0.366499 0.031 Uiso 1 1 calc GR . . . .
C34 C 0.60078(16) 0.39239(6) 0.18782(9) 0.0177(3) Uani 1 1 d . . . . .
C35 C 0.70204(16) 0.38604(6) 0.15288(9) 0.0196(3) Uani 1 1 d . . . . .
C36 C 0.71637(18) 0.33873(6) 0.12256(10) 0.0252(4) Uani 1 1 d . . . . .
H36 H 0.784394 0.333344 0.098159 0.030 Uiso 1 1 calc R . . . .
C37 C 0.63382(19) 0.29920(6) 0.12706(10) 0.0275(4) Uani 1 1 d . . . . .
C38 C 0.53797(19) 0.30671(6) 0.16548(10) 0.0266(4) Uani 1 1 d . . . . .
H38 H 0.483414 0.279465 0.170498 0.032 Uiso 1 1 calc R . . . .
C39 C 0.51963(17) 0.35332(6) 0.19698(9) 0.0219(3) Uani 1 1 d . . . . .
C40 C 0.79363(17) 0.42835(7) 0.15044(10) 0.0257(4) Uani 1 1 d . . . . .
H40A H 0.745623 0.457654 0.125523 0.038 Uiso 1 1 calc GR . . . .
H40B H 0.855225 0.417788 0.121246 0.038 Uiso 1 1 calc GR . . . .
H40C H 0.839779 0.437217 0.202961 0.038 Uiso 1 1 calc GR . . . .
C41 C 0.6452(2) 0.24904(7) 0.08946(12) 0.0416(5) Uani 1 1 d . . . . .
H41A H 0.588888 0.248727 0.037447 0.062 Uiso 1 1 calc GR . . . .
H41B H 0.619811 0.222062 0.119923 0.062 Uiso 1 1 calc GR . . . .
H41C H 0.734229 0.243839 0.086661 0.062 Uiso 1 1 calc GR . . . .
C42 C 0.41826(18) 0.36047(7) 0.24110(11) 0.0311(4) Uani 1 1 d . . . . .
H42A H 0.459461 0.364936 0.295804 0.047 Uiso 1 1 calc GR . . . .
H42B H 0.362442 0.330834 0.234400 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.366928 0.390308 0.221787 0.047 Uiso 1 1 calc GR . . . .
C43 C 0.53669(16) 0.68232(6) 0.16930(9) 0.0195(3) Uani 1 1 d . . . . .
H43A H 0.449584 0.689695 0.175709 0.023 Uiso 1 1 calc R . . . .
H43B H 0.547885 0.700942 0.123582 0.023 Uiso 1 1 calc R . . . .
C44 C 0.63560(17) 0.70065(6) 0.23993(10) 0.0234(4) Uani 1 1 d . . . . .
H44A H 0.721891 0.692068 0.234927 0.035 Uiso 1 1 calc GR . . . .
H44B H 0.620182 0.684483 0.285953 0.035 Uiso 1 1 calc GR . . . .
H44C H 0.628454 0.737198 0.244411 0.035 Uiso 1 1 calc GR . . . .
C45 C 0.64714(16) 0.61365(6) 0.11662(10) 0.0222(3) Uani 1 1 d . . . . .
H45A H 0.658656 0.576730 0.120391 0.027 Uiso 1 1 calc R . . . .
H45B H 0.729381 0.629320 0.143631 0.027 Uiso 1 1 calc R . . . .
C46 C 0.61762(19) 0.62870(8) 0.03190(11) 0.0331(4) Uani 1 1 d . . . . .
H46A H 0.537763 0.612520 0.004152 0.050 Uiso 1 1 calc GR . . . .
H46B H 0.688109 0.617936 0.009757 0.050 Uiso 1 1 calc GR . . . .
H46C H 0.608042 0.665297 0.027458 0.050 Uiso 1 1 calc GR . . . .
C47 C 0.93025(16) 0.58580(7) 0.61059(11) 0.0269(4) Uani 1 1 d . . . . .
C48 C 0.95165(17) 0.62948(7) 0.57305(10) 0.0281(4) Uani 1 1 d . . . . .
H48 H 0.968749 0.627192 0.523631 0.034 Uiso 1 1 calc R . . . .
C49 C 0.94849(18) 0.67622(7) 0.60636(11) 0.0296(4) Uani 1 1 d . . . . .
H49 H 0.964209 0.705626 0.580005 0.036 Uiso 1 1 calc R . . . .
C50 C 0.92251(19) 0.68024(7) 0.67794(11) 0.0307(4) Uani 1 1 d . . . . .
H50 H 0.919358 0.712317 0.700716 0.037 Uiso 1 1 calc R . . . .
C51 C 0.90124(19) 0.63724(7) 0.71589(11) 0.0322(4) Uani 1 1 d . . . . .
H51 H 0.883872 0.639703 0.765217 0.039 Uiso 1 1 calc R . . . .
C52 C 0.90501(18) 0.59053(7) 0.68264(11) 0.0298(4) Uani 1 1 d . . . . .
H52 H 0.890116 0.561225 0.709479 0.036 Uiso 1 1 calc R . . . .
C53 C 0.9372(2) 0.53514(8) 0.57466(15) 0.0464(6) Uani 1 1 d . . . . .
H53A H 0.872820 0.533250 0.525511 0.070 Uiso 1 1 calc GR . . . .
H53B H 0.920464 0.508819 0.609191 0.070 Uiso 1 1 calc GR . . . .
H53C H 1.022937 0.530325 0.565869 0.070 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N5 Ge Cl 110.86(4) . . ?
N5 Ge C1 108.08(6) . . ?
N5 Ge C22 111.15(6) . . ?
C1 Ge Cl 111.06(5) . . ?
C1 Ge C22 115.81(6) . . ?
C22 Ge Cl 99.72(5) . . ?
C1 N1 C4 126.49(12) . . ?
C2 N1 C1 110.76(12) . . ?
C2 N1 C4 122.61(12) . . ?
C2 N2 C3 110.21(12) . . ?
C2 N2 C13 125.11(13) . . ?
C3 N2 C13 124.63(13) . . ?
C22 N3 C25 125.99(12) . . ?
C23 N3 C22 110.66(12) . . ?
C23 N3 C25 123.02(12) . . ?
C23 N4 C24 110.08(12) . . ?
C23 N4 C34 126.33(13) . . ?
C24 N4 C34 123.59(13) . . ?
C43 N5 Ge 122.93(10) . . ?
C43 N5 C45 115.45(13) . . ?
C45 N5 Ge 119.65(10) . . ?
N1 C1 Ge 130.43(11) . . ?
C3 C1 Ge 123.74(12) . . ?
C3 C1 N1 105.69(13) . . ?
N1 C2 S1 127.65(12) . . ?
N2 C2 S1 127.52(11) . . ?
N2 C2 N1 104.83(12) . . ?
N2 C3 H3 125.7 . . ?
C1 C3 N2 108.50(13) . . ?
C1 C3 H3 125.7 . . ?
C5 C4 N1 119.14(13) . . ?
C9 C4 N1 118.15(13) . . ?
C9 C4 C5 122.70(14) . . ?
C4 C5 C10 121.27(14) . . ?
C6 C5 C4 117.24(14) . . ?
C6 C5 C10 121.48(14) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.01(14) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 118.80(15) . . ?
C6 C7 C11 120.50(15) . . ?
C8 C7 C11 120.67(15) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.29(15) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 117.91(14) . . ?
C4 C9 C12 120.76(14) . . ?
C8 C9 C12 121.33(14) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 118.50(14) . . ?
C14 C13 C18 122.52(14) . . ?
C18 C13 N2 118.95(13) . . ?
C13 C14 C15 117.80(15) . . ?
C13 C14 C19 120.84(14) . . ?
C15 C14 C19 121.37(15) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.58(15) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 118.63(14) . . ?
C15 C16 C20 121.43(15) . . ?
C17 C16 C20 119.91(15) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.84(15) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C21 121.31(14) . . ?
C17 C18 C13 117.59(14) . . ?
C17 C18 C21 121.09(14) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 Ge 127.53(11) . . ?
C24 C22 Ge 126.44(12) . . ?
C24 C22 N3 105.81(13) . . ?
N3 C23 S2 127.55(12) . . ?
N4 C23 S2 127.58(12) . . ?
N4 C23 N3 104.86(13) . . ?
N4 C24 H24 125.7 . . ?
C22 C24 N4 108.59(13) . . ?
C22 C24 H24 125.7 . . ?
C26 C25 N3 118.85(14) . . ?
C26 C25 C30 122.69(14) . . ?
C30 C25 N3 118.46(14) . . ?
C25 C26 C27 117.16(15) . . ?
C25 C26 C31 121.29(14) . . ?
C27 C26 C31 121.49(15) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.12(15) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 118.59(15) . . ?
C27 C28 C32 120.86(15) . . ?
C29 C28 C32 120.55(15) . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.40(15) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C29 117.90(14) . . ?
C25 C30 C33 120.80(14) . . ?
C29 C30 C33 121.30(14) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N4 118.18(14) . . ?
C39 C34 N4 118.81(14) . . ?
C39 C34 C35 122.93(15) . . ?
C34 C35 C36 117.26(15) . . ?
C34 C35 C40 120.77(14) . . ?
C36 C35 C40 121.95(15) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.80(16) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C41 121.24(18) . . ?
C38 C37 C36 118.80(15) . . ?
C38 C37 C41 119.94(18) . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.63(16) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 117.44(16) . . ?
C34 C39 C42 121.46(15) . . ?
C38 C39 C42 121.08(16) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 H43A 109.1 . . ?
N5 C43 H43B 109.1 . . ?
N5 C43 C44 112.32(13) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 H45A 108.7 . . ?
N5 C45 H45B 108.7 . . ?
N5 C45 C46 114.38(14) . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C53 120.67(18) . . ?
C52 C47 C48 117.89(16) . . ?
C52 C47 C53 121.42(18) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.17(17) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.15(17) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.32(17) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.45(18) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.02(17) . . ?
C51 C52 H52 119.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
Ge Cl 2.1798(4) . ?
Ge N5 1.7939(13) . ?
Ge C1 1.9280(15) . ?
Ge C22 1.9326(15) . ?
S1 C2 1.6658(15) . ?
S2 C23 1.6644(16) . ?
N1 C1 1.404(2) . ?
N1 C2 1.3724(19) . ?
N1 C4 1.4395(19) . ?
N2 C2 1.369(2) . ?
N2 C3 1.3828(19) . ?
N2 C13 1.4394(19) . ?
N3 C22 1.4054(19) . ?
N3 C23 1.3734(19) . ?
N3 C25 1.4421(19) . ?
N4 C23 1.373(2) . ?
N4 C24 1.3828(19) . ?
N4 C34 1.4433(19) . ?
N5 C43 1.470(2) . ?
N5 C45 1.472(2) . ?
C1 C3 1.353(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(2) . ?
C4 C9 1.393(2) . ?
C5 C6 1.393(2) . ?
C5 C10 1.505(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(2) . ?
C7 C8 1.393(2) . ?
C7 C11 1.510(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(2) . ?
C9 C12 1.508(2) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.393(2) . ?
C13 C18 1.395(2) . ?
C14 C15 1.394(2) . ?
C14 C19 1.506(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 C17 1.396(2) . ?
C16 C20 1.507(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C18 C21 1.508(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 1.353(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(2) . ?
C25 C30 1.396(2) . ?
C26 C27 1.398(2) . ?
C26 C31 1.503(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(2) . ?
C28 C29 1.395(2) . ?
C28 C32 1.511(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(2) . ?
C30 C33 1.505(2) . ?
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 . ?
C34 C35 1.392(2) . ?
C34 C39 1.392(2) . ?
C35 C36 1.394(2) . ?
C35 C40 1.503(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 C38 1.386(3) . ?
C37 C41 1.513(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(2) . ?
C39 C42 1.507(2) . ?
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 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.521(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.528(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.390(3) . ?
C47 C52 1.389(3) . ?
C47 C53 1.503(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(3) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
