#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:04:28 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303723 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719698.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_7719698
loop_
_publ_author_name
'Kryuchenkova, Alina A.'
'Ilichev, Vasily A.'
'Rumyantsev, Roman V.'
'Zhao, Yanxia'
'Dodonov, Vladimir A.'
_publ_section_title
;
 Strongly emitting Ge(II) imide complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16605
_journal_page_last               16610
_journal_paper_doi               10.1039/d5dt02112j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C80 H68 Cl2 Ge2 N2'
_chemical_formula_weight         1273.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-20 deposited with the CCDC.	2025-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.608(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8553(7)
_cell_length_b                   12.1881(2)
_cell_length_c                   24.0188(6)
_cell_measurement_reflns_used    14308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.9590
_cell_measurement_theta_min      1.9590
_cell_volume                     6262.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_computing_structure_refinement  SHELXL-2019/3
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0704
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.923
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         12314
_refine_ls_number_restraints     280
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0301P)²+6.7273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8849
_reflns_number_total             12314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02112j2.cif
_cod_data_source_block           genarcl
_cod_depositor_comments
'Adding full bibliography for 7719697--7719698.cif.'
_cod_original_cell_volume        6262.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719698
_shelx_shelxl_version_number     2019/3
_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_min   0.795
_shelx_estimated_absorpt_t_max   0.871
_oxdiff_exptl_absorpt_empirical_full_min 0.915
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ge1 Ge 0.80165(2) 0.37471(2) 0.34490(2) 0.01714(8) Uani 1 1 d . . . . .
Ge2 Ge 0.70156(2) 0.45037(2) 0.38050(2) 0.02080(9) Uani 1 1 d . . . . .
N1 N 0.78390(11) 0.49051(18) 0.38884(10) 0.0159(5) Uani 1 1 d . . . . .
N2 N 0.71981(11) 0.33423(18) 0.33771(10) 0.0163(5) Uani 1 1 d . . . . .
Cl1 Cl 0.93013(4) 0.89777(5) 0.47277(3) 0.02249(17) Uani 1 1 d . . . . .
Cl2 Cl 0.56301(4) -0.05828(6) 0.24549(3) 0.02429(17) Uani 1 1 d . . . . .
C1 C 0.81757(13) 0.5879(2) 0.40921(12) 0.0144(6) Uani 1 1 d . . . . .
C2 C 0.80911(13) 0.6791(2) 0.37062(12) 0.0163(6) Uani 1 1 d . . . . .
C3 C 0.84423(13) 0.7736(2) 0.38993(12) 0.0171(6) Uani 1 1 d . . . . .
H3A H 0.839108 0.834357 0.363890 0.020 Uiso 1 1 calc R U . . .
C4 C 0.88683(14) 0.7784(2) 0.44752(12) 0.0161(6) Uani 1 1 d . . . . .
C5 C 0.89478(14) 0.6914(2) 0.48629(12) 0.0163(6) Uani 1 1 d . . . . .
H5A H 0.924063 0.696978 0.525697 0.020 Uiso 1 1 calc R U . . .
C6 C 0.86032(13) 0.5958(2) 0.46816(12) 0.0151(6) Uani 1 1 d . . . . .
C7 C 0.75667(13) 0.6734(2) 0.30990(12) 0.0165(6) Uani 1 1 d . . . . .
H7A H 0.759855 0.599569 0.293047 0.020 Uiso 1 1 calc R U . . .
C8 C 0.69332(14) 0.6769(2) 0.31779(13) 0.0204(7) Uani 1 1 d . . . . .
C9 C 0.68529(15) 0.7271(2) 0.36661(13) 0.0231(7) Uani 1 1 d . . . . .
H9A H 0.719780 0.761961 0.395691 0.028 Uiso 1 1 calc R U . . .
C10 C 0.62725(16) 0.7267(3) 0.37324(15) 0.0301(8) Uani 1 1 d . . . . .
H10A H 0.622482 0.760919 0.406925 0.036 Uiso 1 1 calc R U . . .
C11 C 0.57663(17) 0.6771(3) 0.33135(17) 0.0396(9) Uani 1 1 d . . . . .
H11A H 0.537191 0.676191 0.336316 0.048 Uiso 1 1 calc R U . . .
C12 C 0.58364(17) 0.6287(3) 0.28199(18) 0.0436(10) Uani 1 1 d . . . . .
H12A H 0.548708 0.595726 0.252494 0.052 Uiso 1 1 calc R U . . .
C13 C 0.64147(16) 0.6282(3) 0.27550(16) 0.0335(8) Uani 1 1 d . . . . .
H13A H 0.645880 0.594039 0.241633 0.040 Uiso 1 1 calc R U . . .
C14 C 0.76272(14) 0.7570(2) 0.26552(12) 0.0168(6) Uani 1 1 d . . . . .
C15 C 0.80258(15) 0.7365(3) 0.23443(14) 0.0277(8) Uani 1 1 d . . . . .
H15A H 0.826144 0.670446 0.241757 0.033 Uiso 1 1 calc R U . . .
C16 C 0.80869(16) 0.8100(3) 0.19311(14) 0.0316(8) Uani 1 1 d . . . . .
H16A H 0.835874 0.793611 0.172065 0.038 Uiso 1 1 calc R U . . .
C17 C 0.77572(17) 0.9068(3) 0.18218(14) 0.0317(8) Uani 1 1 d . . . . .
H17A H 0.780564 0.958100 0.154324 0.038 Uiso 1 1 calc R U . . .
C18 C 0.73565(17) 0.9284(3) 0.21214(14) 0.0331(8) Uani 1 1 d . . . . .
H18A H 0.712187 0.994620 0.204431 0.040 Uiso 1 1 calc R U . . .
C19 C 0.72912(15) 0.8545(2) 0.25352(13) 0.0259(7) Uani 1 1 d . . . . .
H19A H 0.701318 0.870874 0.273915 0.031 Uiso 1 1 calc R U . . .
C20 C 0.86640(13) 0.4996(2) 0.51061(12) 0.0162(6) Uani 1 1 d . . . . .
H20A H 0.871667 0.432458 0.488908 0.019 Uiso 1 1 calc R U . . .
C21 C 0.80726(13) 0.4812(2) 0.52546(12) 0.0164(6) Uani 1 1 d . . . . .
C22 C 0.75938(15) 0.5568(2) 0.51237(13) 0.0221(7) Uani 1 1 d . . . . .
H22A H 0.764011 0.625982 0.496201 0.027 Uiso 1 1 calc R U . . .
C23 C 0.70440(15) 0.5331(3) 0.52250(13) 0.0260(7) Uani 1 1 d . . . . .
H23A H 0.671905 0.586149 0.513176 0.031 Uiso 1 1 calc R U . . .
C24 C 0.69677(15) 0.4331(3) 0.54599(13) 0.0262(7) Uani 1 1 d . . . . .
H24A H 0.658753 0.416213 0.551814 0.031 Uiso 1 1 calc R U . . .
C25 C 0.74503(15) 0.3579(2) 0.56095(13) 0.0232(7) Uani 1 1 d . . . . .
H25A H 0.740491 0.289460 0.577875 0.028 Uiso 1 1 calc R U . . .
C26 C 0.80014(14) 0.3818(2) 0.55141(12) 0.0194(6) Uani 1 1 d . . . . .
H26A H 0.833353 0.330073 0.562629 0.023 Uiso 1 1 calc R U . . .
C27 C 0.92524(14) 0.5084(2) 0.56570(12) 0.0169(6) Uani 1 1 d . . . . .
C28 C 0.98062(14) 0.4611(2) 0.56587(13) 0.0201(7) Uani 1 1 d . . . . .
H28A H 0.980776 0.418668 0.532747 0.024 Uiso 1 1 calc R U . . .
C29 C 1.03572(15) 0.4752(3) 0.61400(14) 0.0270(7) Uani 1 1 d . . . . .
H29A H 1.073148 0.441231 0.614063 0.032 Uiso 1 1 calc R U . . .
C30 C 1.03618(15) 0.5388(3) 0.66190(13) 0.0269(7) Uani 1 1 d . . . . .
H30A H 1.074117 0.550174 0.694351 0.032 Uiso 1 1 calc R U . . .
C31 C 0.98141(16) 0.5858(3) 0.66242(13) 0.0263(7) Uani 1 1 d . . . . .
H31A H 0.981556 0.629091 0.695349 0.032 Uiso 1 1 calc R U . . .
C32 C 0.92619(15) 0.5696(2) 0.61485(12) 0.0208(7) Uani 1 1 d . . . . .
H32A H 0.888479 0.600775 0.615868 0.025 Uiso 1 1 calc R U . . .
C33 C 0.68427(13) 0.2399(2) 0.31547(12) 0.0146(6) Uani 1 1 d . . . . .
C34 C 0.68766(13) 0.1487(2) 0.35264(12) 0.0156(6) Uani 1 1 d . . . . .
C35 C 0.65024(14) 0.0579(2) 0.33083(12) 0.0174(6) Uani 1 1 d . . . . .
H35A H 0.651976 -0.003121 0.355985 0.021 Uiso 1 1 calc R U . . .
C36 C 0.61021(13) 0.0565(2) 0.27201(12) 0.0176(6) Uani 1 1 d . . . . .
C37 C 0.60815(14) 0.1422(2) 0.23395(12) 0.0178(6) Uani 1 1 d . . . . .
H37A H 0.581517 0.138270 0.193442 0.021 Uiso 1 1 calc R U . . .
C38 C 0.64524(13) 0.2344(2) 0.25508(12) 0.0166(6) Uani 1 1 d . . . . .
C39 C 0.73783(13) 0.1500(2) 0.41469(12) 0.0162(6) Uani 1 1 d . . . . .
H39A H 0.734401 0.222217 0.433077 0.019 Uiso 1 1 calc R U . . .
C40 C 0.80237(13) 0.1469(2) 0.40875(12) 0.0151(6) Uani 1 1 d . . . . .
C41 C 0.85287(14) 0.1989(2) 0.45094(13) 0.0204(7) Uani 1 1 d . . . . .
H41A H 0.846911 0.235145 0.483564 0.025 Uiso 1 1 calc R U . . .
C42 C 0.91170(15) 0.1991(2) 0.44636(13) 0.0225(7) Uani 1 1 d . . . . .
H42A H 0.945576 0.234918 0.475678 0.027 Uiso 1 1 calc R U . . .
C43 C 0.92093(14) 0.1467(2) 0.39885(13) 0.0226(7) Uani 1 1 d . . . . .
H43A H 0.960991 0.146807 0.395203 0.027 Uiso 1 1 calc R U . . .
C44 C 0.87100(15) 0.0943(2) 0.35677(13) 0.0217(7) Uani 1 1 d . . . . .
H44A H 0.877044 0.057940 0.324212 0.026 Uiso 1 1 calc R U . . .
C45 C 0.81269(14) 0.0942(2) 0.36162(12) 0.0193(7) Uani 1 1 d . . . . .
H45A H 0.779052 0.057699 0.332370 0.023 Uiso 1 1 calc R U . . .
C46 C 0.72941(15) 0.0610(2) 0.45600(12) 0.0211(7) Uani 1 1 d . . . . .
C47 C 0.76454(16) -0.0348(2) 0.46778(13) 0.0268(7) Uani 1 1 d . . . . .
H47A H 0.795214 -0.046123 0.450046 0.032 Uiso 1 1 calc R U . . .
C48 C 0.75519(19) -0.1140(3) 0.50525(14) 0.0371(9) Uani 1 1 d . . . . .
H48A H 0.779764 -0.178910 0.513168 0.045 Uiso 1 1 calc R U . . .
C49 C 0.7111(2) -0.0997(3) 0.53083(15) 0.0435(10) Uani 1 1 d . . . . .
H49A H 0.704551 -0.155084 0.555861 0.052 Uiso 1 1 calc R U . . .
C50 C 0.67591(18) -0.0044(3) 0.52028(14) 0.0409(10) Uani 1 1 d . . . . .
H50A H 0.645561 0.006269 0.538475 0.049 Uiso 1 1 calc R U . . .
C51 C 0.68515(16) 0.0760(3) 0.48283(13) 0.0293(8) Uani 1 1 d . . . . .
H51A H 0.661033 0.141411 0.475636 0.035 Uiso 1 1 calc R U . . .
C52 C 0.64827(14) 0.3289(2) 0.21421(12) 0.0181(6) Uani 1 1 d D . . . .
H52A H 0.645613 0.397798 0.235811 0.022 Uiso 0.520(2) 1 calc R U P A 1
H52B H 0.645150 0.398053 0.235406 0.022 Uiso 0.303(3) 1 calc R U P A 2
H52C H 0.645094 0.398083 0.235357 0.022 Uiso 0.178(3) 1 calc R U P A 3
C53 C 0.71155(14) 0.3330(2) 0.20575(12) 0.0201(7) Uani 1 1 d . . . . .
C54 C 0.73077(16) 0.4307(3) 0.18703(14) 0.0309(8) Uani 1 1 d . . . . .
H54A H 0.704957 0.493989 0.180316 0.037 Uiso 1 1 calc R U . . .
C55 C 0.78779(18) 0.4352(3) 0.17820(15) 0.0399(9) Uani 1 1 d . . . . .
H55A H 0.800297 0.501673 0.164950 0.048 Uiso 1 1 calc R U . . .
C56 C 0.82622(17) 0.3449(3) 0.18839(14) 0.0386(9) Uani 1 1 d . . . . .
H56A H 0.865231 0.349086 0.182677 0.046 Uiso 1 1 calc R U . . .
C57 C 0.80769(16) 0.2489(3) 0.20686(14) 0.0336(8) Uani 1 1 d . . . . .
H57A H 0.833975 0.186215 0.213860 0.040 Uiso 1 1 calc R U . . .
C58 C 0.75076(15) 0.2426(3) 0.21542(13) 0.0241(7) Uani 1 1 d . . . . .
H58A H 0.738493 0.175411 0.228086 0.029 Uiso 1 1 calc R U . . .
C59 C 0.5941(3) 0.3342(8) 0.1544(2) 0.0190(8) Uani 0.520(2) 1 d DG . P A 1
C60 C 0.6000(3) 0.3037(6) 0.1009(3) 0.0192(16) Uani 0.520(2) 1 d G . P A 1
H60A H 0.638864 0.277014 0.100353 0.023 Uiso 0.520(2) 1 calc R U P A 1
C61 C 0.5491(4) 0.3124(6) 0.04816(19) 0.0294(19) Uani 0.520(2) 1 d G . P A 1
H61A H 0.553149 0.291521 0.011573 0.035 Uiso 0.520(2) 1 calc R U P A 1
C62 C 0.4923(3) 0.3515(8) 0.0490(2) 0.0327(12) Uani 0.520(2) 1 d G . P A 1
H62A H 0.457480 0.357356 0.012917 0.039 Uiso 0.520(2) 1 calc R U P A 1
C63 C 0.4864(3) 0.3820(9) 0.1025(3) 0.0256(16) Uani 0.520(2) 1 d G . P A 1
H63A H 0.447525 0.408686 0.103040 0.031 Uiso 0.520(2) 1 calc R U P A 1
C64 C 0.5373(4) 0.3733(9) 0.1552(2) 0.0206(15) Uani 0.520(2) 1 d G . P A 1
H64A H 0.533240 0.394180 0.191820 0.025 Uiso 0.520(2) 1 calc R U P A 1
C59' C 0.5916(6) 0.3281(17) 0.1562(4) 0.0190(8) Uani 0.303(3) 1 d DG . P A 2
C60' C 0.5987(5) 0.2673(14) 0.1100(6) 0.0192(16) Uani 0.303(3) 1 d G . P A 2
H60B H 0.635718 0.225800 0.116466 0.023 Uiso 0.303(3) 1 calc R U P A 2
C61' C 0.5517(7) 0.2673(11) 0.0543(5) 0.0294(19) Uani 0.303(3) 1 d G . P A 2
H61B H 0.556546 0.225770 0.022729 0.035 Uiso 0.303(3) 1 calc R U P A 2
C62' C 0.4976(6) 0.3280(14) 0.0448(4) 0.0327(12) Uani 0.303(3) 1 d G . P A 2
H62B H 0.465412 0.328002 0.006746 0.039 Uiso 0.303(3) 1 calc R U P A 2
C63' C 0.4904(6) 0.3888(16) 0.0910(5) 0.0256(16) Uani 0.303(3) 1 d G . P A 2
H63B H 0.453449 0.430264 0.084501 0.031 Uiso 0.303(3) 1 calc R U P A 2
C64' C 0.5375(7) 0.3888(18) 0.1467(4) 0.0206(15) Uani 0.303(3) 1 d G . P A 2
H64B H 0.532621 0.430296 0.178239 0.025 Uiso 0.303(3) 1 calc R U P A 2
C59" C 0.5956(11) 0.333(3) 0.1534(7) 0.0190(8) Uani 0.178(3) 1 d DG . P A 3
C60" C 0.5942(10) 0.276(2) 0.1030(11) 0.0192(16) Uani 0.178(3) 1 d G . P A 3
H60C H 0.628628 0.231167 0.104115 0.023 Uiso 0.178(3) 1 calc R U P A 3
C61" C 0.5424(13) 0.284(2) 0.0509(8) 0.0294(19) Uani 0.178(3) 1 d G . P A 3
H61C H 0.541477 0.244512 0.016445 0.035 Uiso 0.178(3) 1 calc R U P A 3
C62" C 0.4920(11) 0.349(2) 0.0492(9) 0.0327(12) Uani 0.178(3) 1 d G . P A 3
H62C H 0.456635 0.354669 0.013653 0.039 Uiso 0.178(3) 1 calc R U P A 3
C63" C 0.4934(11) 0.407(2) 0.0997(12) 0.0256(16) Uani 0.178(3) 1 d G . P A 3
H63C H 0.458945 0.451482 0.098531 0.031 Uiso 0.178(3) 1 calc R U P A 3
C64" C 0.5452(13) 0.399(2) 0.1517(8) 0.0206(15) Uani 0.178(3) 1 d G . P A 3
H64C H 0.546095 0.438138 0.186202 0.025 Uiso 0.178(3) 1 calc R U P A 3
C1S C 0.99535(16) 0.4947(3) 0.80863(14) 0.0267(7) Uani 1 1 d . . . . .
C6S C 0.96061(17) 0.5910(3) 0.80069(15) 0.0327(8) Uani 1 1 d . . . . .
H6SA H 0.922105 0.596263 0.768267 0.039 Uiso 1 1 calc R U . . .
C5S C 0.98090(18) 0.6795(3) 0.83899(16) 0.0348(9) Uani 1 1 d . . . . .
H5SA H 0.956519 0.744468 0.832942 0.042 Uiso 1 1 calc R U . . .
C4S C 1.03685(18) 0.6719(3) 0.88597(15) 0.0357(9) Uani 1 1 d . . . . .
H4SA H 1.051649 0.732420 0.912110 0.043 Uiso 1 1 calc R U . . .
C3S C 1.07136(17) 0.5762(3) 0.89492(15) 0.0330(8) Uani 1 1 d . . . . .
H3SA H 1.109329 0.570887 0.927968 0.040 Uiso 1 1 calc R U . . .
C2S C 1.05149(15) 0.4877(3) 0.85645(14) 0.0263(7) Uani 1 1 d . . . . .
C7S C 0.97178(18) 0.3999(3) 0.76630(15) 0.0360(9) Uani 1 1 d . . . . .
H7SA H 1.003935 0.378288 0.750155 0.054 Uiso 1 1 calc R U . . .
H7SB H 0.933851 0.422083 0.733677 0.054 Uiso 1 1 calc R U . . .
H7SC H 0.962252 0.337759 0.787556 0.054 Uiso 1 1 calc R U . . .
C8S C 1.09019(17) 0.3851(3) 0.86725(17) 0.0403(9) Uani 1 1 d . . . . .
H8SA H 1.100886 0.368554 0.832064 0.061 Uiso 1 1 calc R U . . .
H8SB H 1.066348 0.323948 0.875092 0.061 Uiso 1 1 calc R U . . .
H8SC H 1.128609 0.395859 0.901661 0.061 Uiso 1 1 calc R U . . .
C9S C 0.44457(16) 0.2667(4) 0.3955(2) 0.0409(12) Uani 0.520(2) 1 d DG . P A 1
C10S C 0.4754(2) 0.3670(3) 0.4045(2) 0.0310(10) Uani 0.520(2) 1 d DG . P A 1
C11S C 0.5354(2) 0.3738(3) 0.4026(2) 0.0477(13) Uani 0.520(2) 1 d G . P A 1
H11B H 0.556543 0.442336 0.408781 0.057 Uiso 0.520(2) 1 calc R U P A 1
C12S C 0.56459(17) 0.2802(4) 0.3918(2) 0.0415(13) Uani 0.520(2) 1 d G . P A 1
H12B H 0.605608 0.284893 0.390591 0.050 Uiso 0.520(2) 1 calc R U P A 1
C13S C 0.5337(2) 0.1799(3) 0.3828(2) 0.0399(14) Uani 0.520(2) 1 d G . P A 1
H13B H 0.553645 0.116010 0.375457 0.048 Uiso 0.520(2) 1 calc R U P A 1
C14S C 0.4737(2) 0.1731(3) 0.3847(2) 0.0317(10) Uani 0.520(2) 1 d G . P A 1
H14A H 0.452618 0.104568 0.378511 0.038 Uiso 0.520(2) 1 calc R U P A 1
C15S C 0.3803(3) 0.2609(7) 0.3981(3) 0.0406(12) Uani 0.520(2) 1 d D . P A 1
H15B H 0.381037 0.288651 0.436626 0.061 Uiso 0.520(2) 1 calc R U P A 1
H15C H 0.365891 0.184603 0.393216 0.061 Uiso 0.520(2) 1 calc R U P A 1
H15D H 0.351792 0.305783 0.366125 0.061 Uiso 0.520(2) 1 calc R U P A 1
C16S C 0.4401(4) 0.4644(7) 0.4120(4) 0.0514(16) Uani 0.520(2) 1 d D . P A 1
H16B H 0.464477 0.530866 0.412490 0.077 Uiso 0.520(2) 1 calc R U P A 1
H16C H 0.432513 0.458440 0.449515 0.077 Uiso 0.520(2) 1 calc R U P A 1
H16D H 0.400108 0.468369 0.378821 0.077 Uiso 0.520(2) 1 calc R U P A 1
C9Q C 0.4494(4) 0.3137(6) 0.3955(5) 0.0409(12) Uani 0.303(3) 1 d DG . P A 2
C10Q C 0.5084(4) 0.3215(7) 0.3914(4) 0.0310(10) Uani 0.303(3) 1 d DG . P A 2
C11Q C 0.5436(3) 0.4165(8) 0.4100(4) 0.0477(13) Uani 0.303(3) 1 d G . P A 2
H11C H 0.583948 0.421823 0.407202 0.057 Uiso 0.303(3) 1 calc R U P A 2
C12Q C 0.5198(4) 0.5036(6) 0.4328(5) 0.0415(13) Uani 0.303(3) 1 d G . P A 2
H12C H 0.543815 0.568443 0.445510 0.050 Uiso 0.303(3) 1 calc R U P A 2
C13Q C 0.4608(4) 0.4957(6) 0.4369(4) 0.0399(14) Uani 0.303(3) 1 d G . P A 2
H13C H 0.444475 0.555240 0.452461 0.048 Uiso 0.303(3) 1 calc R U P A 2
C14Q C 0.4256(3) 0.4008(8) 0.4183(5) 0.0317(10) Uani 0.303(3) 1 d G . P A 2
H14B H 0.385266 0.395416 0.421103 0.038 Uiso 0.303(3) 1 calc R U P A 2
C15Q C 0.4087(6) 0.2123(10) 0.3777(7) 0.0406(12) Uani 0.303(3) 1 d D . P A 2
H15E H 0.432860 0.147653 0.396953 0.061 Uiso 0.303(3) 1 calc R U P A 2
H15F H 0.394348 0.203313 0.334406 0.061 Uiso 0.303(3) 1 calc R U P A 2
H15G H 0.372431 0.220360 0.390180 0.061 Uiso 0.303(3) 1 calc R U P A 2
C16Q C 0.5434(7) 0.2451(12) 0.3665(6) 0.0514(16) Uani 0.303(3) 1 d D . P A 2
H16E H 0.580901 0.281752 0.364807 0.077 Uiso 0.303(3) 1 calc R U P A 2
H16F H 0.516764 0.223090 0.326298 0.077 Uiso 0.303(3) 1 calc R U P A 2
H16G H 0.555597 0.179964 0.391878 0.077 Uiso 0.303(3) 1 calc R U P A 2
C9' C 0.4970(7) 0.2859(10) 0.3902(8) 0.0409(12) Uani 0.178(3) 1 d DG . P A 3
C10' C 0.4393(6) 0.3117(12) 0.3940(9) 0.0310(10) Uani 0.178(3) 1 d DG . P A 3
C11' C 0.4283(6) 0.4167(13) 0.4108(10) 0.0477(13) Uani 0.178(3) 1 d G . P A 3
H11D H 0.388898 0.434285 0.413381 0.057 Uiso 0.178(3) 1 calc R U P A 3
C12' C 0.4750(8) 0.4958(10) 0.4237(9) 0.0415(13) Uani 0.178(3) 1 d G . P A 3
H12D H 0.467507 0.567483 0.435150 0.050 Uiso 0.178(3) 1 calc R U P A 3
C13' C 0.5327(7) 0.4700(11) 0.4199(8) 0.0399(14) Uani 0.178(3) 1 d G . P A 3
H13D H 0.564646 0.524051 0.428695 0.048 Uiso 0.178(3) 1 calc R U P A 3
C14' C 0.5437(5) 0.3651(13) 0.4031(8) 0.0317(10) Uani 0.178(3) 1 d G . P A 3
H14C H 0.583176 0.347420 0.400472 0.038 Uiso 0.178(3) 1 calc R U P A 3
C15' C 0.5130(11) 0.1844(15) 0.3648(11) 0.0406(12) Uani 0.178(3) 1 d D . P A 3
H15H H 0.487401 0.179512 0.322506 0.061 Uiso 0.178(3) 1 calc R U P A 3
H15I H 0.504960 0.120557 0.385830 0.061 Uiso 0.178(3) 1 calc R U P A 3
H15J H 0.557349 0.185992 0.369325 0.061 Uiso 0.178(3) 1 calc R U P A 3
C16' C 0.3905(11) 0.2224(18) 0.3792(17) 0.0514(16) Uani 0.178(3) 1 d D . P A 3
H16H H 0.356046 0.244977 0.391951 0.077 Uiso 0.178(3) 1 calc R U P A 3
H16I H 0.409237 0.154738 0.399863 0.077 Uiso 0.178(3) 1 calc R U P A 3
H16J H 0.374596 0.209558 0.336169 0.077 Uiso 0.178(3) 1 calc R U P A 3
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'
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
N2 Ge1 N1 81.10(10) . . ?
N2 Ge1 Ge2 40.45(7) . . ?
N1 Ge1 Ge2 40.65(7) . . ?
N2 Ge2 N1 81.28(10) . . ?
N2 Ge2 Ge1 40.52(7) . . ?
N1 Ge2 Ge1 40.76(7) . . ?
C1 N1 Ge2 131.28(18) . . ?
C1 N1 Ge1 128.78(18) . . ?
Ge2 N1 Ge1 98.58(10) . . ?
C33 N2 Ge2 128.03(19) . . ?
C33 N2 Ge1 132.39(19) . . ?
Ge2 N2 Ge1 99.03(10) . . ?
N1 C1 C6 120.5(2) . . ?
N1 C1 C2 120.2(2) . . ?
C6 C1 C2 119.3(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C7 121.6(2) . . ?
C1 C2 C7 118.0(2) . . ?
C4 C3 C2 119.4(3) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 Cl1 118.9(2) . . ?
C3 C4 Cl1 119.8(2) . . ?
C4 C5 C6 120.5(3) . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C20 121.8(2) . . ?
C1 C6 C20 119.0(2) . . ?
C14 C7 C8 113.2(2) . . ?
C14 C7 C2 113.9(2) . . ?
C8 C7 C2 109.9(2) . . ?
C9 C8 C13 118.1(3) . . ?
C9 C8 C7 122.0(3) . . ?
C13 C8 C7 119.9(3) . . ?
C10 C9 C8 120.6(3) . . ?
C11 C10 C9 120.5(3) . . ?
C10 C11 C12 119.5(3) . . ?
C11 C12 C13 120.1(3) . . ?
C12 C13 C8 121.1(3) . . ?
C15 C14 C19 117.5(3) . . ?
C15 C14 C7 119.8(3) . . ?
C19 C14 C7 122.7(3) . . ?
C16 C15 C14 121.4(3) . . ?
C17 C16 C15 120.5(3) . . ?
C16 C17 C18 119.1(3) . . ?
C17 C18 C19 120.7(3) . . ?
C18 C19 C14 120.9(3) . . ?
C27 C20 C6 111.8(2) . . ?
C27 C20 C21 112.9(2) . . ?
C6 C20 C21 112.8(2) . . ?
C22 C21 C26 118.2(3) . . ?
C22 C21 C20 122.9(3) . . ?
C26 C21 C20 118.8(2) . . ?
C21 C22 C23 120.9(3) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C25 119.2(3) . . ?
C24 C25 C26 120.4(3) . . ?
C25 C26 C21 120.7(3) . . ?
C28 C27 C32 118.6(3) . . ?
C28 C27 C20 119.9(3) . . ?
C32 C27 C20 121.4(3) . . ?
C29 C28 C27 120.6(3) . . ?
C30 C29 C28 120.1(3) . . ?
C31 C30 C29 119.9(3) . . ?
C30 C31 C32 119.9(3) . . ?
C31 C32 C27 120.9(3) . . ?
N2 C33 C34 120.7(2) . . ?
N2 C33 C38 120.2(2) . . ?
C34 C33 C38 119.1(2) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 C39 121.9(2) . . ?
C33 C34 C39 117.7(2) . . ?
C34 C35 C36 119.5(3) . . ?
C37 C36 C35 121.6(3) . . ?
C37 C36 Cl2 119.6(2) . . ?
C35 C36 Cl2 118.9(2) . . ?
C36 C37 C38 119.7(3) . . ?
C37 C38 C33 119.8(2) . . ?
C37 C38 C52 122.2(2) . . ?
C33 C38 C52 117.9(2) . . ?
C34 C39 C46 113.8(2) . . ?
C34 C39 C40 109.0(2) . . ?
C46 C39 C40 112.9(2) . . ?
C45 C40 C41 117.9(3) . . ?
C45 C40 C39 122.1(3) . . ?
C41 C40 C39 120.0(2) . . ?
C42 C41 C40 121.4(3) . . ?
C43 C42 C41 119.8(3) . . ?
C44 C43 C42 119.2(3) . . ?
C45 C44 C43 120.7(3) . . ?
C44 C45 C40 121.0(3) . . ?
C47 C46 C51 118.6(3) . . ?
C47 C46 C39 122.2(3) . . ?
C51 C46 C39 119.1(3) . . ?
C48 C47 C46 120.5(3) . . ?
C49 C48 C47 120.7(3) . . ?
C48 C49 C50 119.9(3) . . ?
C49 C50 C51 119.8(3) . . ?
C46 C51 C50 120.4(3) . . ?
C53 C52 C38 111.6(2) . . ?
C53 C52 C59 111.3(4) . . ?
C38 C52 C59 115.4(4) . . ?
C53 C52 C59" 109.6(13) . . ?
C38 C52 C59" 116.1(13) . . ?
C53 C52 C59' 114.5(7) . . ?
C38 C52 C59' 111.3(8) . . ?
C58 C53 C54 118.2(3) . . ?
C58 C53 C52 122.5(3) . . ?
C54 C53 C52 119.3(3) . . ?
C55 C54 C53 120.0(3) . . ?
C56 C55 C54 120.9(3) . . ?
C57 C56 C55 119.4(3) . . ?
C56 C57 C58 120.5(3) . . ?
C53 C58 C57 121.0(3) . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C52 123.1(5) . . ?
C64 C59 C52 116.9(5) . . ?
C59 C60 C61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C59 120.0 . . ?
C60' C59' C64' 120.0 . . ?
C60' C59' C52 115.5(10) . . ?
C64' C59' C52 124.3(10) . . ?
C61' C60' C59' 120.0 . . ?
C60' C61' C62' 120.0 . . ?
C63' C62' C61' 120.0 . . ?
C64' C63' C62' 120.0 . . ?
C63' C64' C59' 120.0 . . ?
C60" C59" C64" 120.0 . . ?
C60" C59" C52 126(2) . . ?
C64" C59" C52 114(2) . . ?
C61" C60" C59" 120.0 . . ?
C62" C61" C60" 120.0 . . ?
C61" C62" C63" 120.0 . . ?
C62" C63" C64" 120.0 . . ?
C63" C64" C59" 120.0 . . ?
C2S C1S C6S 118.8(3) . . ?
C2S C1S C7S 121.1(3) . . ?
C6S C1S C7S 120.2(3) . . ?
C5S C6S C1S 121.5(3) . . ?
C4S C5S C6S 119.2(3) . . ?
C5S C4S C3S 119.8(3) . . ?
C4S C3S C2S 121.1(3) . . ?
C3S C2S C1S 119.5(3) . . ?
C3S C2S C8S 119.8(3) . . ?
C1S C2S C8S 120.7(3) . . ?
C10S C9S C14S 120.0 . . ?
C10S C9S C15S 119.2(4) . . ?
C14S C9S C15S 120.8(4) . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S C16S 122.8(5) . . ?
C9S C10S C16S 117.1(5) . . ?
C10S C11S C12S 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C12S C13S C14S 120.0 . . ?
C13S C14S C9S 120.0 . . ?
C10Q C9Q C14Q 120.0 . . ?
C10Q C9Q C15Q 123.5(8) . . ?
C14Q C9Q C15Q 116.5(8) . . ?
C11Q C10Q C9Q 120.0 . . ?
C11Q C10Q C16Q 108.7(9) . . ?
C9Q C10Q C16Q 131.2(9) . . ?
C10Q C11Q C12Q 120.0 . . ?
C13Q C12Q C11Q 120.0 . . ?
C12Q C13Q C14Q 120.0 . . ?
C13Q C14Q C9Q 120.0 . . ?
C10' C9' C14' 120.0 . . ?
C10' C9' C15' 126.4(13) . . ?
C14' C9' C15' 113.0(13) . . ?
C9' C10' C11' 120.0 . . ?
C9' C10' C16' 117.5(14) . . ?
C11' C10' C16' 122.5(14) . . ?
C12' C11' C10' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C13' C14' C9' 120.0 . . ?
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 N2 1.883(2) . ?
Ge1 N1 1.890(2) . ?
Ge1 Ge2 2.8620(5) . ?
Ge2 N2 1.880(2) . ?
Ge2 N1 1.886(2) . ?
N1 C1 1.406(3) . ?
N2 C33 1.400(3) . ?
Cl1 C4 1.744(3) . ?
Cl2 C36 1.745(3) . ?
C1 C6 1.412(4) . ?
C1 C2 1.416(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.529(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.388(4) . ?
C6 C20 1.528(4) . ?
C7 C14 1.515(4) . ?
C7 C8 1.526(4) . ?
C8 C9 1.391(4) . ?
C8 C13 1.393(4) . ?
C9 C10 1.391(4) . ?
C10 C11 1.377(5) . ?
C11 C12 1.383(5) . ?
C12 C13 1.384(5) . ?
C14 C15 1.389(4) . ?
C14 C19 1.389(4) . ?
C15 C16 1.380(4) . ?
C16 C17 1.375(4) . ?
C17 C18 1.375(5) . ?
C18 C19 1.388(4) . ?
C20 C27 1.523(4) . ?
C20 C21 1.531(4) . ?
C21 C22 1.380(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.392(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.388(4) . ?
C27 C28 1.390(4) . ?
C27 C32 1.390(4) . ?
C28 C29 1.388(4) . ?
C29 C30 1.384(4) . ?
C30 C31 1.380(4) . ?
C31 C32 1.386(4) . ?
C33 C34 1.410(4) . ?
C33 C38 1.412(4) . ?
C34 C35 1.384(4) . ?
C34 C39 1.528(4) . ?
C35 C36 1.387(4) . ?
C36 C37 1.377(4) . ?
C37 C38 1.392(4) . ?
C38 C52 1.531(4) . ?
C39 C46 1.528(4) . ?
C39 C40 1.532(4) . ?
C40 C45 1.392(4) . ?
C40 C41 1.392(4) . ?
C41 C42 1.387(4) . ?
C42 C43 1.387(4) . ?
C43 C44 1.386(4) . ?
C44 C45 1.378(4) . ?
C46 C47 1.388(4) . ?
C46 C51 1.390(4) . ?
C47 C48 1.387(4) . ?
C48 C49 1.363(5) . ?
C49 C50 1.385(5) . ?
C50 C51 1.395(4) . ?
C52 C53 1.531(4) . ?
C52 C59 1.532(4) . ?
C52 C59" 1.533(5) . ?
C52 C59' 1.533(5) . ?
C53 C58 1.387(4) . ?
C53 C54 1.397(4) . ?
C54 C55 1.393(5) . ?
C55 C56 1.375(5) . ?
C56 C57 1.370(5) . ?
C57 C58 1.389(4) . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C59' C60' 1.3900 . ?
C59' C64' 1.3900 . ?
C60' C61' 1.3900 . ?
C61' C62' 1.3900 . ?
C62' C63' 1.3900 . ?
C63' C64' 1.3900 . ?
C59" C60" 1.3900 . ?
C59" C64" 1.3900 . ?
C60" C61" 1.3900 . ?
C61" C62" 1.3900 . ?
C62" C63" 1.3900 . ?
C63" C64" 1.3900 . ?
C1S C2S 1.391(5) . ?
C1S C6S 1.392(5) . ?
C1S C7S 1.508(4) . ?
C6S C5S 1.387(5) . ?
C5S C4S 1.379(5) . ?
C4S C3S 1.382(5) . ?
C3S C2S 1.389(4) . ?
C2S C8S 1.500(4) . ?
C9S C10S 1.3900 . ?
C9S C14S 1.3900 . ?
C9S C15S 1.494(6) . ?
C10S C11S 1.3900 . ?
C10S C16S 1.482(7) . ?
C11S C12S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C9Q C10Q 1.3900 . ?
C9Q C14Q 1.3900 . ?
C9Q C15Q 1.516(9) . ?
C10Q C11Q 1.3900 . ?
C10Q C16Q 1.483(9) . ?
C11Q C12Q 1.3900 . ?
C12Q C13Q 1.3900 . ?
C13Q C14Q 1.3900 . ?
C9' C10' 1.3900 . ?
C9' C14' 1.3900 . ?
C9' C15' 1.480(11) . ?
C10' C11' 1.3900 . ?
C10' C16' 1.509(11) . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
C13' C14' 1.3900 . ?
