#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:14:30 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134378.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_4134378
loop_
_publ_author_name
'Nguyen, Minh Tho'
'Gusev, Dmitry'
'Dmitrienko, Anton'
'Gabidullin, Bulat M.'
'Spasyuk, Denis'
'Pilkington, Melanie'
'Nikonov, Georgii I.'
_publ_section_title
;
 Ge(0) Compound Stabilized by a Diimino-Carbene Ligand: Synthesis and
 Ambiphilic Reactivity.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5852
_journal_page_last               5861
_journal_paper_doi               10.1021/jacs.0c01283
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         '4(C41 H47 Cl Ge N4), 0.5(C8 H20 O2)'
_chemical_formula_sum            'C168 H198 Cl4 Ge4 N16 O'
_chemical_formula_weight         2889.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                92.772(6)
_cell_angle_beta                 97.630(3)
_cell_angle_gamma                96.140(4)
_cell_formula_units_Z            1
_cell_length_a                   8.8382(7)
_cell_length_b                   15.3641(16)
_cell_length_c                   28.9948(19)
_cell_measurement_reflns_used    9321
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.44
_cell_volume                     3872.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'Bruker XT'
_diffrn_ambient_temperature      152.1
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24627
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         0.71
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         24634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0838
_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)+(0.0667P)²+16.8595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                20729
_reflns_number_total             24634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0c01283_si_004.cif
_cod_data_source_block           twin5
_cod_depositor_comments
'Adding full bibliography for 4134378--4134383.cif.'
_cod_database_code               4134378
_exptl_absorpt_special_details
;
twinabs 2012/1 bruer AXS Madison WI, USA
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5635(8)
 0.4365(8)
2. 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
3. Shared sites
{C85, C85A}
4. Uiso/Uaniso restraints and constraints
Uanis(C85) = Uanis(C85A)
Uanis(C58) = Uanis(C61)
Uanis(C60) = Uanis(C59) = Uanis(C63) = Uanis(C62)
5. Others
 Fixed Sof: C83(0.5) H83A(0.5) H83B(0.5) C84(0.5) H84A(0.5) H84B(0.5)
 C85A(0.5) H85A(0.5) H85B(0.5) H85C(0.5) C85(0.5) H85D(0.5) H85E(0.5) H85F(0.5)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C17(H17), C20(H20), C36(H36), C39(H39), C44(H44), C58(H58), C61(H61),
 C77(H77), C80(H80)
6.b Secondary CH2 refined with riding coordinates:
 C83(H83A,H83B), C84(H84A,H84B)
6.c Me refined with everything fixed:
 C85A(H85A,H85B,H85C), C85(H85D,H85E,H85F)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
  C34(H34), C42(H42), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C54(H54), C55(H55), C56(H56), C66(H66), C67(H67), C68(H68), C69(H69),
  C70(H70), C73(H73), C74(H74), C75(H75)
6.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C81(H81A,H81B,
 H81C), C82(H82A,H82B,H82C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ge1 Ge 0.40313(6) 0.73084(4) 0.223528(16) 0.02623(14) Uani 1 d . . 1 . . .
Cl1 Cl 0.31806(16) 0.85690(9) 0.19373(4) 0.0407(3) Uani 1 d . . 1 . . .
N4 N 0.2748(4) 0.7355(2) 0.27904(11) 0.0190(8) Uani 1 d . . 1 . . .
N1 N 0.0813(4) 0.6813(2) 0.22288(11) 0.0196(8) Uani 1 d . . 1 . . .
N2 N 0.1317(4) 0.6670(2) 0.14863(11) 0.0189(8) Uani 1 d . . 1 . . .
N3 N 0.3526(4) 0.6328(2) 0.12591(12) 0.0199(8) Uani 1 d . . 1 . . .
C1 C -0.0559(5) 0.6842(3) 0.19183(14) 0.0214(10) Uani 1 d . . 1 . . .
H1 H -0.1538 0.6915 0.2007 0.026 Uiso 1 calc . . 1 R . .
C2 C -0.0251(5) 0.6749(3) 0.14828(15) 0.0212(10) Uani 1 d . . 1 . . .
H2 H -0.0983 0.6739 0.1211 0.025 Uiso 1 calc . . 1 R . .
C3 C 0.2027(5) 0.6584(3) 0.19640(14) 0.0204(9) Uani 1 d . . 1 . . .
H3 H 0.2155 0.5952 0.2002 0.025 Uiso 1 calc . . 1 R . .
C4 C 0.2177(5) 0.6540(3) 0.11315(14) 0.0193(9) Uani 1 d . . 1 . . .
C5 C 0.1452(5) 0.6695(3) 0.06499(14) 0.0176(9) Uani 1 d . . 1 . . .
C6 C 0.0851(5) 0.7472(3) 0.05558(15) 0.0261(11) Uani 1 d . . 1 . . .
H6 H 0.0851 0.7900 0.0803 0.031 Uiso 1 calc . . 1 R . .
C7 C 0.0248(6) 0.7637(4) 0.01065(17) 0.0340(12) Uani 1 d . . 1 . . .
H7 H -0.0158 0.8175 0.0046 0.041 Uiso 1 calc . . 1 R . .
C8 C 0.0246(6) 0.7014(4) -0.02513(16) 0.0377(13) Uani 1 d . . 1 . . .
H8 H -0.0161 0.7123 -0.0560 0.045 Uiso 1 calc . . 1 R . .
C9 C 0.0831(6) 0.6235(4) -0.01632(16) 0.0363(13) Uani 1 d . . 1 . . .
H9 H 0.0813 0.5809 -0.0413 0.044 Uiso 1 calc . . 1 R . .
C10 C 0.1449(5) 0.6058(3) 0.02855(15) 0.0265(11) Uani 1 d . . 1 . . .
H10 H 0.1858 0.5520 0.0343 0.032 Uiso 1 calc . . 1 R . .
C11 C 0.4600(5) 0.6196(3) 0.09463(14) 0.0205(10) Uani 1 d . . 1 . . .
C12 C 0.4980(5) 0.5324(3) 0.08861(14) 0.0222(10) Uani 1 d . . 1 . . .
C13 C 0.6119(5) 0.5181(3) 0.06106(16) 0.0271(11) Uani 1 d . . 1 . . .
H13 H 0.6381 0.4603 0.0562 0.033 Uiso 1 calc . . 1 R . .
C14 C 0.6871(5) 0.5858(3) 0.04085(16) 0.0285(11) Uani 1 d . . 1 . . .
H14 H 0.7645 0.5745 0.0223 0.034 Uiso 1 calc . . 1 R . .
C15 C 0.6504(5) 0.6706(3) 0.04744(15) 0.0271(11) Uani 1 d . . 1 . . .
H15 H 0.7041 0.7170 0.0335 0.032 Uiso 1 calc . . 1 R . .
C16 C 0.5360(5) 0.6894(3) 0.07424(14) 0.0203(10) Uani 1 d . . 1 . . .
C17 C 0.5060(5) 0.7841(3) 0.08288(15) 0.0220(10) Uani 1 d . . 1 . . .
H17 H 0.4140 0.7839 0.0996 0.026 Uiso 1 calc . . 1 R . .
C18 C 0.6442(6) 0.8347(3) 0.11477(18) 0.0378(13) Uani 1 d . . 1 . . .
H18A H 0.6612 0.8059 0.1442 0.057 Uiso 1 calc . . 1 GR . .
H18B H 0.6230 0.8951 0.1212 0.057 Uiso 1 calc . . 1 GR . .
H18C H 0.7362 0.8352 0.0992 0.057 Uiso 1 calc . . 1 GR . .
C19 C 0.4715(6) 0.8294(3) 0.03721(16) 0.0335(12) Uani 1 d . . 1 . . .
H19A H 0.5647 0.8374 0.0222 0.050 Uiso 1 calc . . 1 GR . .
H19B H 0.4376 0.8868 0.0440 0.050 Uiso 1 calc . . 1 GR . .
H19C H 0.3903 0.7931 0.0163 0.050 Uiso 1 calc . . 1 GR . .
C20 C 0.4194(6) 0.4597(3) 0.11329(16) 0.0301(11) Uani 1 d . . 1 . . .
H20 H 0.3103 0.4714 0.1133 0.036 Uiso 1 calc . . 1 R . .
C21 C 0.4927(7) 0.4606(4) 0.16386(18) 0.0466(15) Uani 1 d . . 1 . . .
H21A H 0.4349 0.4163 0.1799 0.070 Uiso 1 calc . . 1 GR . .
H21B H 0.4912 0.5187 0.1792 0.070 Uiso 1 calc . . 1 GR . .
H21C H 0.5992 0.4475 0.1650 0.070 Uiso 1 calc . . 1 GR . .
C22 C 0.4169(7) 0.3695(3) 0.08901(19) 0.0430(14) Uani 1 d . . 1 . . .
H22A H 0.5226 0.3559 0.0885 0.064 Uiso 1 calc . . 1 GR . .
H22B H 0.3647 0.3690 0.0570 0.064 Uiso 1 calc . . 1 GR . .
H22C H 0.3620 0.3254 0.1059 0.064 Uiso 1 calc . . 1 GR . .
C23 C 0.1254(5) 0.7162(3) 0.26643(14) 0.0188(9) Uani 1 d . . 1 . . .
C24 C 0.0067(5) 0.7244(3) 0.29747(14) 0.0232(10) Uani 1 d . . 1 . . .
C25 C -0.1006(5) 0.6534(4) 0.30147(17) 0.0346(12) Uani 1 d . . 1 . . .
H25 H -0.1011 0.6001 0.2834 0.042 Uiso 1 calc . . 1 R . .
C26 C -0.2076(6) 0.6608(4) 0.3322(2) 0.0477(15) Uani 1 d . . 1 . . .
H26 H -0.2789 0.6117 0.3360 0.057 Uiso 1 calc . . 1 R . .
C27 C -0.2104(7) 0.7382(5) 0.3568(2) 0.0570(19) Uani 1 d . . 1 . . .
H27 H -0.2861 0.7431 0.3769 0.068 Uiso 1 calc . . 1 R . .
C28 C -0.1060(7) 0.8087(4) 0.35306(19) 0.0503(17) Uani 1 d . . 1 . . .
H28 H -0.1096 0.8622 0.3705 0.060 Uiso 1 calc . . 1 R . .
C29 C 0.0057(6) 0.8027(3) 0.32387(16) 0.0319(12) Uani 1 d . . 1 . . .
H29 H 0.0802 0.8513 0.3219 0.038 Uiso 1 calc . . 1 R . .
C30 C 0.3387(5) 0.7439(3) 0.32755(14) 0.0194(9) Uani 1 d . . 1 . . .
C31 C 0.3993(5) 0.8262(3) 0.34919(15) 0.0248(10) Uani 1 d . . 1 . . .
C32 C 0.4616(5) 0.8305(3) 0.39611(16) 0.0296(11) Uani 1 d . . 1 . . .
H32 H 0.5025 0.8858 0.4114 0.036 Uiso 1 calc . . 1 R . .
C33 C 0.4649(5) 0.7563(3) 0.42069(15) 0.0289(11) Uani 1 d . . 1 . . .
H33 H 0.5062 0.7607 0.4528 0.035 Uiso 1 calc . . 1 R . .
C34 C 0.4083(5) 0.6756(3) 0.39887(15) 0.0283(11) Uani 1 d . . 1 . . .
H34 H 0.4136 0.6247 0.4160 0.034 Uiso 1 calc . . 1 R . .
C35 C 0.3434(5) 0.6671(3) 0.35222(14) 0.0201(10) Uani 1 d . . 1 . . .
C36 C 0.2782(5) 0.5765(3) 0.32957(16) 0.0274(11) Uani 1 d . . 1 . . .
H36 H 0.2123 0.5853 0.2997 0.033 Uiso 1 calc . . 1 R . .
C37 C 0.1769(6) 0.5250(3) 0.36044(18) 0.0407(13) Uani 1 d . . 1 . . .
H37A H 0.2402 0.5123 0.3892 0.061 Uiso 1 calc . . 1 GR . .
H37B H 0.1297 0.4698 0.3436 0.061 Uiso 1 calc . . 1 GR . .
H37C H 0.0963 0.5600 0.3682 0.061 Uiso 1 calc . . 1 GR . .
C38 C 0.4085(6) 0.5248(3) 0.31758(19) 0.0389(13) Uani 1 d . . 1 . . .
H38A H 0.4645 0.5562 0.2953 0.058 Uiso 1 calc . . 1 GR . .
H38B H 0.3652 0.4665 0.3038 0.058 Uiso 1 calc . . 1 GR . .
H38C H 0.4789 0.5188 0.3460 0.058 Uiso 1 calc . . 1 GR . .
C39 C 0.4007(6) 0.9086(3) 0.32309(19) 0.0403(13) Uani 1 d . . 1 . . .
H39 H 0.3226 0.8965 0.2946 0.048 Uiso 1 calc . . 1 R . .
C40 C 0.3558(8) 0.9872(4) 0.3516(2) 0.061(2) Uani 1 d . . 1 . . .
H40A H 0.2558 0.9710 0.3618 0.091 Uiso 1 calc . . 1 GR . .
H40B H 0.3495 1.0374 0.3321 0.091 Uiso 1 calc . . 1 GR . .
H40C H 0.4336 1.0029 0.3789 0.091 Uiso 1 calc . . 1 GR . .
C41 C 0.5581(7) 0.9332(4) 0.3067(2) 0.0555(17) Uani 1 d . . 1 . . .
H41A H 0.6357 0.9508 0.3339 0.083 Uiso 1 calc . . 1 GR . .
H41B H 0.5511 0.9821 0.2863 0.083 Uiso 1 calc . . 1 GR . .
H41C H 0.5873 0.8825 0.2896 0.083 Uiso 1 calc . . 1 GR . .
Ge2 Ge 0.15306(7) 0.72563(4) 0.692026(19) 0.03896(16) Uani 1 d . . 1 . . .
Cl2 Cl 0.27979(19) 0.60565(10) 0.70826(6) 0.0542(4) Uani 1 d . . 1 . . .
N5 N 0.4280(4) 0.8212(3) 0.73936(12) 0.0239(8) Uani 1 d . . 1 . . .
N6 N 0.4761(4) 0.7812(2) 0.66660(12) 0.0224(8) Uani 1 d . . 1 . . .
N7 N 0.3080(4) 0.7713(3) 0.60116(12) 0.0237(9) Uani 1 d . . 1 . . .
N8 N 0.1960(4) 0.7832(2) 0.76122(11) 0.0200(8) Uani 1 d . . 1 . . .
C42 C 0.5880(5) 0.8181(3) 0.74019(15) 0.0245(10) Uani 1 d . . 1 . . .
H42 H 0.6638 0.8305 0.7669 0.029 Uiso 1 calc . . 1 R . .
C43 C 0.6146(5) 0.7951(3) 0.69737(15) 0.0266(11) Uani 1 d . . 1 . . .
H43 H 0.7133 0.7890 0.6888 0.032 Uiso 1 calc . . 1 R . .
C44 C 0.3494(5) 0.8033(3) 0.69134(15) 0.0255(10) Uani 1 d . . 1 . . .
H44 H 0.3204 0.8606 0.6802 0.031 Uiso 1 calc . . 1 R . .
C45 C 0.4473(5) 0.7689(3) 0.61875(14) 0.0207(10) Uani 1 d . . 1 . . .
C46 C 0.5819(5) 0.7547(3) 0.59371(14) 0.0196(9) Uani 1 d . . 1 . . .
C47 C 0.6726(6) 0.6892(3) 0.60594(17) 0.0336(12) Uani 1 d . . 1 . . .
H47 H 0.6522 0.6541 0.6310 0.040 Uiso 1 calc . . 1 R . .
C48 C 0.7943(6) 0.6748(4) 0.58138(19) 0.0392(13) Uani 1 d . . 1 . . .
H48 H 0.8564 0.6295 0.5895 0.047 Uiso 1 calc . . 1 R . .
C49 C 0.8238(6) 0.7266(4) 0.54523(17) 0.0375(13) Uani 1 d . . 1 . . .
H49 H 0.9066 0.7170 0.5285 0.045 Uiso 1 calc . . 1 R . .
C50 C 0.7351(6) 0.7912(4) 0.53345(17) 0.0398(13) Uani 1 d . . 1 . . .
H50 H 0.7566 0.8267 0.5087 0.048 Uiso 1 calc . . 1 R . .
C51 C 0.6121(5) 0.8056(3) 0.55754(16) 0.0296(11) Uani 1 d . . 1 . . .
H51 H 0.5496 0.8504 0.5489 0.035 Uiso 1 calc . . 1 R . .
C52 C 0.2561(5) 0.7538(3) 0.55259(15) 0.0244(10) Uani 1 d . . 1 . . .
C53 C 0.2319(5) 0.6680(3) 0.53224(15) 0.0276(11) Uani 1 d . . 1 . . .
C54 C 0.1613(5) 0.6556(4) 0.48603(16) 0.0323(12) Uani 1 d . . 1 . . .
H54 H 0.1447 0.5979 0.4716 0.039 Uiso 1 calc . . 1 R . .
C55 C 0.1155(6) 0.7223(4) 0.46101(17) 0.0403(14) Uani 1 d . . 1 . . .
H55 H 0.0663 0.7111 0.4298 0.048 Uiso 1 calc . . 1 R . .
C56 C 0.1406(5) 0.8077(4) 0.48111(17) 0.0374(13) Uani 1 d . . 1 . . .
H56 H 0.1086 0.8547 0.4635 0.045 Uiso 1 calc . . 1 R . .
C57 C 0.2121(6) 0.8244(3) 0.52677(18) 0.0369(13) Uani 1 d . . 1 . . .
C58 C 0.2359(6) 0.9161(3) 0.5506(2) 0.0433(10) Uani 1 d . . 1 . . .
H58 H 0.3332 0.9206 0.5730 0.052 Uiso 1 calc . . 1 R . .
C59 C 0.1052(10) 0.9312(5) 0.5792(3) 0.0938(14) Uani 1 d . . 1 . . .
H59A H 0.1256 0.9896 0.5953 0.141 Uiso 1 calc . . 1 GR . .
H59B H 0.0991 0.8867 0.6022 0.141 Uiso 1 calc . . 1 GR . .
H59C H 0.0076 0.9267 0.5583 0.141 Uiso 1 calc . . 1 GR . .
C60 C 0.2531(10) 0.9892(5) 0.5178(3) 0.0938(14) Uani 1 d . . 1 . . .
H60A H 0.1549 0.9916 0.4980 0.141 Uiso 1 calc . . 1 GR . .
H60B H 0.3320 0.9780 0.4982 0.141 Uiso 1 calc . . 1 GR . .
H60C H 0.2834 1.0453 0.5360 0.141 Uiso 1 calc . . 1 GR . .
C61 C 0.2770(6) 0.5907(3) 0.5596(2) 0.0433(10) Uani 1 d . . 1 . . .
H61 H 0.3470 0.6156 0.5883 0.052 Uiso 1 calc . . 1 R . .
C62 C 0.1406(10) 0.5419(5) 0.5756(3) 0.0938(14) Uani 1 d . . 1 . . .
H62A H 0.0994 0.5796 0.5980 0.141 Uiso 1 calc . . 1 GR . .
H62B H 0.1710 0.4894 0.5906 0.141 Uiso 1 calc . . 1 GR . .
H62C H 0.0616 0.5245 0.5487 0.141 Uiso 1 calc . . 1 GR . .
C63 C 0.3671(10) 0.5318(5) 0.5331(3) 0.0938(14) Uani 1 d . . 1 . . .
H63A H 0.4074 0.4884 0.5537 0.141 Uiso 1 calc . . 1 GR . .
H63B H 0.4527 0.5673 0.5222 0.141 Uiso 1 calc . . 1 GR . .
H63C H 0.2995 0.5016 0.5063 0.141 Uiso 1 calc . . 1 GR . .
C64 C 0.3398(5) 0.8160(3) 0.77376(14) 0.0210(10) Uani 1 d . . 1 . . .
C65 C 0.4106(5) 0.8504(3) 0.82159(14) 0.0186(9) Uani 1 d . . 1 . . .
C66 C 0.3833(5) 0.8023(3) 0.85981(15) 0.0231(10) Uani 1 d . . 1 . . .
H66 H 0.3216 0.7473 0.8554 0.028 Uiso 1 calc . . 1 R . .
C67 C 0.4470(6) 0.8355(3) 0.90435(15) 0.0277(11) Uani 1 d . . 1 . . .
H67 H 0.4294 0.8027 0.9305 0.033 Uiso 1 calc . . 1 R . .
C68 C 0.5356(6) 0.9156(3) 0.91090(16) 0.0319(12) Uani 1 d . . 1 . . .
H68 H 0.5783 0.9381 0.9415 0.038 Uiso 1 calc . . 1 R . .
C69 C 0.5623(5) 0.9634(3) 0.87298(16) 0.0276(11) Uani 1 d . . 1 . . .
H69 H 0.6240 1.0185 0.8776 0.033 Uiso 1 calc . . 1 R . .
C70 C 0.4997(5) 0.9313(3) 0.82847(15) 0.0254(10) Uani 1 d . . 1 . . .
H70 H 0.5176 0.9646 0.8025 0.031 Uiso 1 calc . . 1 R . .
C71 C 0.0806(5) 0.7972(3) 0.79043(14) 0.0200(9) Uani 1 d . . 1 . . .
C72 C 0.0134(5) 0.7260(3) 0.81194(14) 0.0214(10) Uani 1 d . . 1 . . .
C73 C -0.1010(5) 0.7412(3) 0.83951(15) 0.0266(11) Uani 1 d . . 1 . . .
H73 H -0.1495 0.6936 0.8539 0.032 Uiso 1 calc . . 1 R . .
C74 C -0.1449(5) 0.8240(3) 0.84629(16) 0.0294(11) Uani 1 d . . 1 . . .
H74 H -0.2198 0.8334 0.8661 0.035 Uiso 1 calc . . 1 R . .
C75 C -0.0800(5) 0.8926(3) 0.82437(16) 0.0297(11) Uani 1 d . . 1 . . .
H75 H -0.1123 0.9490 0.8288 0.036 Uiso 1 calc . . 1 R . .
C76 C 0.0327(5) 0.8818(3) 0.79567(15) 0.0254(10) Uani 1 d . . 1 . . .
C77 C 0.0959(5) 0.9574(3) 0.76883(17) 0.0291(11) Uani 1 d . . 1 . . .
H77 H 0.2059 0.9509 0.7664 0.035 Uiso 1 calc . . 1 R . .
C78 C 0.0890(8) 1.0477(4) 0.7919(2) 0.0550(16) Uani 1 d . . 1 . . .
H78A H -0.0185 1.0584 0.7913 0.082 Uiso 1 calc . . 1 GR . .
H78B H 0.1423 1.0925 0.7750 0.082 Uiso 1 calc . . 1 GR . .
H78C H 0.1389 1.0504 0.8243 0.082 Uiso 1 calc . . 1 GR . .
C79 C 0.0076(6) 0.9517(4) 0.71927(18) 0.0420(13) Uani 1 d . . 1 . . .
H79A H -0.0989 0.9627 0.7207 0.063 Uiso 1 calc . . 1 GR . .
H79B H 0.0090 0.8930 0.7046 0.063 Uiso 1 calc . . 1 GR . .
H79C H 0.0565 0.9957 0.7009 0.063 Uiso 1 calc . . 1 GR . .
C80 C 0.0575(6) 0.6336(3) 0.80456(16) 0.0290(11) Uani 1 d . . 1 . . .
H80 H 0.1597 0.6382 0.7931 0.035 Uiso 1 calc . . 1 R . .
C81 C -0.0607(6) 0.5818(4) 0.7673(2) 0.0461(14) Uani 1 d . . 1 . . .
H81A H -0.1624 0.5785 0.7775 0.069 Uiso 1 calc . . 1 GR . .
H81B H -0.0324 0.5224 0.7624 0.069 Uiso 1 calc . . 1 GR . .
H81C H -0.0631 0.6112 0.7380 0.069 Uiso 1 calc . . 1 GR . .
C82 C 0.0699(6) 0.5842(3) 0.84913(19) 0.0405(13) Uani 1 d . . 1 . . .
H82A H 0.1417 0.6189 0.8736 0.061 Uiso 1 calc . . 1 GR . .
H82B H 0.1074 0.5276 0.8430 0.061 Uiso 1 calc . . 1 GR . .
H82C H -0.0315 0.5745 0.8594 0.061 Uiso 1 calc . . 1 GR . .
O1 O 0.0000 1.0000 1.0000 0.0430(13) Uani 1 d . . 2 S T P
C83 C -0.1300(13) 1.0051(7) 1.0129(4) 0.041(3) Uani 0.50 d . 1 1 . . .
H83A H -0.1903 0.9468 1.0060 0.050 Uiso 0.50 calc . 1 1 R . .
H83B H -0.1826 1.0464 0.9930 0.050 Uiso 0.50 calc . 1 1 R . .
C84 C 0.0086(14) 0.9784(8) 0.9504(4) 0.045(3) Uani 0.50 d . 2 1 . . .
H84A H -0.0612 0.9240 0.9407 0.054 Uiso 0.50 calc . 2 1 R . .
H84B H -0.0326 1.0258 0.9323 0.054 Uiso 0.50 calc . 2 1 R . .
C85A C 0.1389(11) 0.9675(5) 0.9383(3) 0.081(2) Uani 0.50 d . 2 1 . . .
H85A H 0.1316 0.9663 0.9043 0.121 Uiso 0.50 calc A 2 1 . . .
H85B H 0.1703 0.9119 0.9492 0.121 Uiso 0.50 calc B 2 1 . . .
H85C H 0.2150 1.0159 0.9522 0.121 Uiso 0.50 calc C 2 1 . . .
C85 C 0.1389(11) 0.9675(5) 0.9383(3) 0.081(2) Uani 0.50 d . 1 1 . . .
H85D H 0.2317 0.9385 0.9368 0.121 Uiso 0.50 calc D 1 1 . . .
H85E H 0.1427 1.0191 0.9198 0.121 Uiso 0.50 calc E 1 1 . . .
H85F H 0.0481 0.9266 0.9260 0.121 Uiso 0.50 calc F 1 1 . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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 Cl1 93.26(10) . . ?
C3 Ge1 Cl1 91.48(13) . . ?
C3 Ge1 N4 77.88(15) . . ?
C23 N4 Ge1 113.8(3) . . ?
C23 N4 C30 120.6(3) . . ?
C30 N4 Ge1 124.9(3) . . ?
C1 N1 C3 109.3(3) . . ?
C23 N1 C1 131.1(4) . . ?
C23 N1 C3 116.9(3) . . ?
C2 N2 C3 109.4(3) . . ?
C4 N2 C2 131.8(4) . . ?
C4 N2 C3 118.0(3) . . ?
C4 N3 C11 123.6(3) . . ?
N1 C1 H1 125.6 . . ?
C2 C1 N1 108.7(4) . . ?
C2 C1 H1 125.6 . . ?
N2 C2 H2 125.1 . . ?
C1 C2 N2 109.8(4) . . ?
C1 C2 H2 125.1 . . ?
Ge1 C3 H3 108.1 . . ?
N1 C3 Ge1 109.0(3) . . ?
N1 C3 H3 108.1 . . ?
N2 C3 Ge1 121.4(3) . . ?
N2 C3 N1 101.3(3) . . ?
N2 C3 H3 108.1 . . ?
N2 C4 C5 116.5(4) . . ?
N3 C4 N2 115.3(4) . . ?
N3 C4 C5 128.1(4) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 C10 119.6(4) . . ?
C10 C5 C4 119.4(4) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.3(5) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 H10 120.8 . . ?
C9 C10 C5 118.3(5) . . ?
C9 C10 H10 120.8 . . ?
N3 C11 C12 116.3(4) . . ?
C16 C11 N3 122.1(4) . . ?
C16 C11 C12 121.3(4) . . ?
C11 C12 C20 119.7(4) . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 C20 122.3(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C17 122.5(4) . . ?
C15 C16 C11 117.8(4) . . ?
C15 C16 C17 119.6(4) . . ?
C16 C17 H17 108.0 . . ?
C16 C17 C18 109.6(4) . . ?
C16 C17 C19 112.1(4) . . ?
C18 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
C19 C17 C18 111.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.4 . . ?
C12 C20 C21 110.8(4) . . ?
C12 C20 C22 113.1(4) . . ?
C21 C20 H20 107.4 . . ?
C22 C20 H20 107.4 . . ?
C22 C20 C21 110.4(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 N1 116.2(4) . . ?
N4 C23 C24 125.1(4) . . ?
N1 C23 C24 118.6(4) . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 C29 119.9(4) . . ?
C29 C24 C23 120.1(4) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(5) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.9(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 120.5 . . ?
C28 C29 C24 119.1(5) . . ?
C28 C29 H29 120.5 . . ?
C31 C30 N4 120.6(4) . . ?
C31 C30 C35 121.1(4) . . ?
C35 C30 N4 118.3(4) . . ?
C30 C31 C39 122.0(4) . . ?
C32 C31 C30 118.2(4) . . ?
C32 C31 C39 119.8(4) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(4) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C36 122.2(4) . . ?
C34 C35 C30 118.0(4) . . ?
C34 C35 C36 119.8(4) . . ?
C35 C36 H36 107.8 . . ?
C35 C36 C37 111.8(4) . . ?
C35 C36 C38 110.4(4) . . ?
C37 C36 H36 107.8 . . ?
C38 C36 H36 107.8 . . ?
C38 C36 C37 111.1(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 H39 107.4 . . ?
C31 C39 C40 112.8(5) . . ?
C31 C39 C41 111.5(4) . . ?
C40 C39 H39 107.4 . . ?
C41 C39 H39 107.4 . . ?
C41 C39 C40 110.0(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N8 Ge2 Cl2 95.37(11) . . ?
C44 Ge2 Cl2 92.50(14) . . ?
C44 Ge2 N8 77.97(16) . . ?
C42 N5 C44 109.8(3) . . ?
C64 N5 C42 131.0(4) . . ?
C64 N5 C44 117.0(4) . . ?
C43 N6 C44 109.3(3) . . ?
C45 N6 C43 131.4(4) . . ?
C45 N6 C44 117.7(3) . . ?
C45 N7 C52 122.5(4) . . ?
C64 N8 Ge2 113.1(3) . . ?
C64 N8 C71 121.0(3) . . ?
C71 N8 Ge2 125.3(3) . . ?
N5 C42 H42 125.7 . . ?
C43 C42 N5 108.7(4) . . ?
C43 C42 H42 125.7 . . ?
N6 C43 H43 124.8 . . ?
C42 C43 N6 110.4(4) . . ?
C42 C43 H43 124.8 . . ?
Ge2 C44 H44 106.7 . . ?
N5 C44 Ge2 109.2(3) . . ?
N5 C44 H44 106.7 . . ?
N6 C44 Ge2 124.9(3) . . ?
N6 C44 N5 101.5(3) . . ?
N6 C44 H44 106.7 . . ?
N6 C45 C46 116.9(3) . . ?
N7 C45 N6 115.1(4) . . ?
N7 C45 C46 128.0(4) . . ?
C47 C46 C45 120.4(4) . . ?
C51 C46 C45 119.7(4) . . ?
C51 C46 C47 119.9(4) . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(4) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(5) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(5) . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 119.8(4) . . ?
C46 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 N7 121.4(4) . . ?
C53 C52 C57 120.6(4) . . ?
C57 C52 N7 117.6(4) . . ?
C52 C53 C61 121.5(4) . . ?
C54 C53 C52 117.5(4) . . ?
C54 C53 C61 121.0(4) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 C53 122.6(5) . . ?
C55 C54 H54 118.7 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8(5) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C58 118.9(4) . . ?
C56 C57 C52 119.1(5) . . ?
C56 C57 C58 121.9(5) . . ?
C57 C58 H58 107.3 . . ?
C57 C58 C59 111.1(5) . . ?
C59 C58 H58 107.3 . . ?
C60 C58 C57 114.3(5) . . ?
C60 C58 H58 107.3 . . ?
C60 C58 C59 109.2(6) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C53 C61 H61 106.8 . . ?
C62 C61 C53 111.1(5) . . ?
C62 C61 H61 106.8 . . ?
C62 C61 C63 112.6(6) . . ?
C63 C61 C53 112.2(5) . . ?
C63 C61 H61 106.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N5 C64 C65 118.0(4) . . ?
N8 C64 N5 115.8(4) . . ?
N8 C64 C65 126.1(4) . . ?
C66 C65 C64 119.8(4) . . ?
C70 C65 C64 120.4(4) . . ?
C70 C65 C66 119.7(4) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.6(5) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.4(4) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.1(4) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(5) . . ?
C70 C69 H69 119.9 . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 120.0(4) . . ?
C69 C70 H70 120.0 . . ?
C72 C71 N8 119.2(4) . . ?
C72 C71 C76 121.1(4) . . ?
C76 C71 N8 119.6(4) . . ?
C71 C72 C73 118.0(4) . . ?
C71 C72 C80 121.8(4) . . ?
C73 C72 C80 120.2(4) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 C72 121.4(4) . . ?
C74 C73 H73 119.3 . . ?
C73 C74 H74 120.1 . . ?
C75 C74 C73 119.8(4) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 119.1 . . ?
C74 C75 C76 121.8(4) . . ?
C76 C75 H75 119.1 . . ?
C71 C76 C77 121.1(4) . . ?
C75 C76 C71 117.8(4) . . ?
C75 C76 C77 121.1(4) . . ?
C76 C77 H77 108.0 . . ?
C76 C77 C79 109.6(4) . . ?
C78 C77 C76 113.9(4) . . ?
C78 C77 H77 108.0 . . ?
C78 C77 C79 109.1(4) . . ?
C79 C77 H77 108.0 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C72 C80 H80 108.3 . . ?
C72 C80 C81 109.4(4) . . ?
C72 C80 C82 112.9(4) . . ?
C81 C80 H80 108.3 . . ?
C82 C80 H80 108.3 . . ?
C82 C80 C81 109.5(5) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 O1 C83 179.998(9) . 2_577 ?
C83 O1 C84 60.9(7) . 2_577 ?
C83 O1 C84 60.9(7) 2_577 . ?
C83 O1 C84 119.1(7) 2_577 2_577 ?
C83 O1 C84 119.1(7) . . ?
C84 O1 C84 179.999(10) 2_577 . ?
O1 C83 H83A 107.5 . . ?
O1 C83 H83B 107.5 . . ?
O1 C83 C85 119.4(9) . 2_577 ?
H83A C83 H83B 107.0 . . ?
C85 C83 H83A 107.5 2_577 . ?
C85 C83 H83B 107.5 2_577 . ?
O1 C84 H84A 107.7 . . ?
O1 C84 H84B 107.7 . . ?
H84A C84 H84B 107.1 . . ?
C85A C84 O1 118.5(9) . . ?
C85A C84 H84A 107.7 . . ?
C85A C84 H84B 107.7 . . ?
C84 C85A H85A 109.5 . . ?
C84 C85A H85B 109.5 . . ?
C84 C85A H85C 109.5 . . ?
H85A C85A H85B 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 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 Cl1 2.3160(14) . ?
Ge1 N4 2.091(3) . ?
Ge1 C3 2.029(4) . ?
N4 C23 1.320(5) . ?
N4 C30 1.439(5) . ?
N1 C1 1.417(5) . ?
N1 C3 1.462(5) . ?
N1 C23 1.339(5) . ?
N2 C2 1.403(5) . ?
N2 C3 1.461(5) . ?
N2 C4 1.377(5) . ?
N3 C4 1.281(5) . ?
N3 C11 1.420(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.331(6) . ?
C2 H2 0.9500 . ?
C3 H3 1.0000 . ?
C4 C5 1.498(6) . ?
C5 C6 1.382(6) . ?
C5 C10 1.404(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.424(6) . ?
C11 C16 1.402(6) . ?
C12 C13 1.394(6) . ?
C12 C20 1.512(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(6) . ?
C16 C17 1.521(6) . ?
C17 H17 1.0000 . ?
C17 C18 1.542(6) . ?
C17 C19 1.536(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.521(7) . ?
C20 C22 1.521(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.481(6) . ?
C24 C25 1.388(7) . ?
C24 C29 1.396(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.404(6) . ?
C30 C35 1.410(6) . ?
C31 C32 1.394(6) . ?
C31 C39 1.505(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(6) . ?
C35 C36 1.530(6) . ?
C36 H36 1.0000 . ?
C36 C37 1.535(6) . ?
C36 C38 1.534(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.547(8) . ?
C39 C41 1.544(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Ge2 Cl2 2.2934(16) . ?
Ge2 N8 2.123(3) . ?
Ge2 C44 2.001(5) . ?
N5 C42 1.417(6) . ?
N5 C44 1.470(5) . ?
N5 C64 1.346(6) . ?
N6 C43 1.406(5) . ?
N6 C44 1.468(5) . ?
N6 C45 1.377(5) . ?
N7 C45 1.273(6) . ?
N7 C52 1.425(5) . ?
N8 C64 1.313(6) . ?
N8 C71 1.436(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.332(6) . ?
C43 H43 0.9500 . ?
C44 H44 1.0000 . ?
C45 C46 1.503(6) . ?
C46 C47 1.383(6) . ?
C46 C51 1.375(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.358(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.401(7) . ?
C52 C57 1.407(7) . ?
C53 C54 1.396(6) . ?
C53 C61 1.518(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.351(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(7) . ?
C57 C58 1.521(7) . ?
C58 H58 1.0000 . ?
C58 C59 1.539(10) . ?
C58 C60 1.515(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.490(10) . ?
C61 C63 1.514(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.491(6) . ?
C65 C66 1.394(6) . ?
C65 C70 1.389(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.380(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.401(6) . ?
C71 C76 1.416(6) . ?
C72 C73 1.401(6) . ?
C72 C80 1.524(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.381(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.369(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.398(7) . ?
C76 C77 1.528(7) . ?
C77 H77 1.0000 . ?
C77 C78 1.521(7) . ?
C77 C79 1.535(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80 1.0000 . ?
C80 C81 1.528(7) . ?
C80 C82 1.527(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O1 C83 1.263(12) . ?
O1 C83 1.263(12) 2_577 ?
O1 C84 1.474(11) . ?
O1 C84 1.474(11) 2_577 ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C85 1.471(13) 2_577 ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85A 1.272(14) . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5635(8)
2 0.4365(8)
