#------------------------------------------------------------------------------
#$Date: 2022-05-03 02:15:34 +0300 (Tue, 03 May 2022) $
#$Revision: 274814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710144.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_7710144
loop_
_publ_author_name
'Liu, Jingjing'
'Shang, Jianxuan'
'Wei, Jing'
'Gao, Fangfang'
'Hou, Lei'
'Zeng, FanLong'
'Li, Anyang'
'Wang, Wenyuan'
_publ_section_title
;
 An α-diiminato germylene family: syntheses, structures, and reactivity
 towards C-C coupled digermylene and digermylene oxide
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00981A
_journal_year                    2022
_chemical_formula_moiety         'C60 H82 Ge2 N4'
_chemical_formula_sum            'C60 H82 Ge2 N4'
_chemical_formula_weight         1004.47
_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     iterative
_audit_creation_date             2021-07-24
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-30 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.181(3)
_cell_angle_beta                 92.200(3)
_cell_angle_gamma                114.758(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3724(9)
_cell_length_b                   14.6460(9)
_cell_length_c                   15.5895(11)
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.982
_cell_measurement_theta_min      2.900
_cell_volume                     2761.9(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.006
_diffrn_reflns_theta_min         2.475
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0864 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10496
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+1.0829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9222
_reflns_number_total             10496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00981a5.cif
_cod_data_source_block           compound6a
_cod_database_code               7710144
_shelx_shelxl_version_number     2014/7
_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   0.851
_shelx_estimated_absorpt_t_min   0.809
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H3AA(0.5) H3AB(0.5) H3BC(0.5) H3BD(0.5) H33(0.7)
 H33A(0.3) H36A(0.7) H36B(0.7) H36C(0.3) H36D(0.3) C5(0.5) H5A(0.5) H5B(0.5)
 C34A(0.7) H34A(0.7) H34B(0.7) C35A(0.7) H35A(0.7) H35B(0.7) C4(0.5) H4A(0.5)
 H4B(0.5) C35(0.3) H35C(0.3) H35D(0.3) C34(0.3) H34C(0.3) H34D(0.3) C4A(0.5)
 H4AA(0.5) H4AB(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5)
4.a Ternary CH refined with riding coordinates:
 C6(H6A), C6(H6B), C13(H13), C25(H25), C16(H16), C55(H55), C33(H33), C33(H33A),
  C58(H58), C43(H43), C28(H28), C46(H46)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C36(H36A,H36B), C36(H36C,H36D), C5(H5A,H5B),
 C34A(H34A,H34B), C35A(H35A,H35B), C4(H4A,H4B), C35(H35C,H35D), C34(H34C,H34D),
 C4A(H4AA,H4AB), C5A(H5AA,H5AB)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C23(H23), C9(H9), C21(H21), C10(H10), C22(H22), C51(H51), C41(H41),
 C53(H53), C39(H39), C40(H40), C52(H52)
4.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C57(H57A,H57B,H57C), C44(H44A,
 H44B,H44C), C60(H60A,H60B,H60C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C),
 C45(H45A,H45B,H45C), C59(H59A,H59B,H59C), C30(H30A,H30B,H30C), C48(H48A,H48B,
 H48C), C47(H47A,H47B,H47C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.41665(2) 0.15657(2) 0.29832(2) 0.02117(6) Uani 1 1 d . . . . .
Ge2 Ge 0.83318(2) 0.80382(2) 0.21321(2) 0.02624(6) Uani 1 1 d . . . . .
N1 N 0.54535(10) 0.26973(9) 0.27857(8) 0.0178(2) Uani 1 1 d . . . . .
N4 N 0.80349(10) 0.66963(9) 0.23171(8) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.71051(11) 0.77895(9) 0.27654(8) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.34862(10) 0.21306(9) 0.22579(8) 0.0194(3) Uani 1 1 d . . . . .
C31 C 0.66227(12) 0.68192(11) 0.30428(10) 0.0209(3) Uani 1 1 d . . . . .
C7 C 0.65321(12) 0.27528(11) 0.30079(9) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.23099(12) 0.17444(11) 0.20685(9) 0.0195(3) Uani 1 1 d . . . . .
C32 C 0.71156(12) 0.62133(11) 0.27913(9) 0.0190(3) Uani 1 1 d . . . . .
C12 C 0.68891(12) 0.28064(11) 0.38803(9) 0.0192(3) Uani 1 1 d . . . . .
C1 C 0.52776(12) 0.33696(11) 0.22566(9) 0.0178(3) Uani 1 1 d . . . . .
C2 C 0.42044(12) 0.30398(11) 0.19568(9) 0.0191(3) Uani 1 1 d . . . . .
C37 C 0.66041(13) 0.84813(11) 0.29144(10) 0.0225(3) Uani 1 1 d . . . . .
C24 C 0.17210(12) 0.22252(11) 0.24774(9) 0.0200(3) Uani 1 1 d . . . . .
C8 C 0.71901(13) 0.26673(11) 0.23420(10) 0.0217(3) Uani 1 1 d . . . . .
C42 C 0.70622(14) 0.92585(12) 0.35763(10) 0.0257(3) Uani 1 1 d . . . . .
C49 C 0.88282(12) 0.62930(11) 0.21512(10) 0.0217(3) Uani 1 1 d . . . . .
C6 C 0.61628(12) 0.43984(11) 0.20962(9) 0.0197(3) Uani 1 1 d . . . . .
H6A H 0.6766 0.4324 0.1782 0.024 Uiso 0.5 1 calc R . P A 1
H6B H 0.6789 0.4247 0.1911 0.024 Uiso 0.5 1 calc R . P B 2
C20 C 0.17727(13) 0.08797(12) 0.14954(10) 0.0244(3) Uani 1 1 d . . . . .
C50 C 0.90512(13) 0.61134(12) 0.12985(10) 0.0251(3) Uani 1 1 d . . . . .
C13 C 0.62071(13) 0.28200(12) 0.46428(10) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.5545 0.2910 0.4421 0.027 Uiso 1 1 calc R . . . .
C11 C 0.79256(13) 0.28230(12) 0.40676(10) 0.0241(3) Uani 1 1 d . . . . .
H11 H 0.8173 0.2849 0.4652 0.029 Uiso 1 1 calc R . . . .
C3 C 0.37960(13) 0.35463(12) 0.13083(10) 0.0252(3) Uani 1 1 d . . . . .
H3AA H 0.3237 0.3032 0.0894 0.030 Uiso 0.5 1 calc R . P C 1
H3AB H 0.3445 0.3941 0.1603 0.030 Uiso 0.5 1 calc R . P C 1
H3BC H 0.3068 0.3511 0.1456 0.030 Uiso 0.5 1 calc R . P D 2
H3BD H 0.3710 0.3200 0.0728 0.030 Uiso 0.5 1 calc R . P D 2
C25 C 0.22765(13) 0.31405(12) 0.31252(10) 0.0260(3) Uani 1 1 d . . . . .
H25 H 0.3093 0.3398 0.3087 0.031 Uiso 1 1 calc R . . . .
C23 C 0.05824(13) 0.18185(12) 0.23049(10) 0.0254(3) Uani 1 1 d . . . . .
H23 H 0.0171 0.2136 0.2572 0.030 Uiso 1 1 calc R . . . .
C9 C 0.82264(14) 0.27187(13) 0.25735(10) 0.0289(4) Uani 1 1 d . . . . .
H9 H 0.8691 0.2696 0.2135 0.035 Uiso 1 1 calc R . . . .
C54 C 0.94471(13) 0.61635(13) 0.28536(10) 0.0272(3) Uani 1 1 d . . . . .
C21 C 0.06258(13) 0.05003(12) 0.13528(11) 0.0281(4) Uani 1 1 d . . . . .
H21 H 0.0245 -0.0087 0.0973 0.034 Uiso 1 1 calc R . . . .
C16 C 0.67498(14) 0.24162(12) 0.13992(10) 0.0254(3) Uani 1 1 d . . . . .
H16 H 0.6223 0.2729 0.1300 0.030 Uiso 1 1 calc R . . . .
C55 C 0.93562(14) 0.65041(13) 0.37784(10) 0.0294(4) Uani 1 1 d . . . . .
H55 H 0.8620 0.6522 0.3814 0.035 Uiso 1 1 calc R . . . .
C33 C 0.66559(13) 0.51061(11) 0.29529(9) 0.0217(3) Uani 1 1 d . . . . .
H33 H 0.7315 0.4991 0.3141 0.026 Uiso 0.7 1 calc R . P E 1
H33A H 0.7211 0.4938 0.3274 0.026 Uiso 0.3 1 calc R . P F 2
C10 C 0.85987(13) 0.28023(14) 0.34275(11) 0.0292(4) Uani 1 1 d . . . . .
H10 H 0.9315 0.2845 0.3571 0.035 Uiso 1 1 calc R . . . .
C58 C 0.84707(13) 0.62963(13) 0.05095(10) 0.0261(3) Uani 1 1 d . . . . .
H58 H 0.7857 0.6457 0.0711 0.031 Uiso 1 1 calc R . . . .
C22 C 0.00378(13) 0.09606(13) 0.17517(10) 0.0283(4) Uani 1 1 d . . . . .
H22 H -0.0741 0.0690 0.1648 0.034 Uiso 1 1 calc R . . . .
C36 C 0.56853(14) 0.65363(12) 0.36235(11) 0.0267(3) Uani 1 1 d . . . . .
H36A H 0.5134 0.6766 0.3399 0.032 Uiso 0.7 1 calc R . P G 1
H36B H 0.5965 0.6872 0.4207 0.032 Uiso 0.7 1 calc R . P G 1
H36C H 0.5788 0.7128 0.4017 0.032 Uiso 0.3 1 calc R . P H 2
H36D H 0.4981 0.6331 0.3273 0.032 Uiso 0.3 1 calc R . P H 2
C43 C 0.80217(14) 0.93689(13) 0.41903(11) 0.0291(4) Uani 1 1 d . . . . .
H43 H 0.8115 0.8726 0.4133 0.035 Uiso 1 1 calc R . . . .
C38 C 0.56782(14) 0.83694(12) 0.23866(11) 0.0277(4) Uani 1 1 d . . . . .
C51 C 0.98751(15) 0.57800(16) 0.11674(11) 0.0374(4) Uani 1 1 d . . . . .
H51 H 1.0047 0.5672 0.0596 0.045 Uiso 1 1 calc R . . . .
C56 C 0.94371(15) 0.57941(14) 0.44270(11) 0.0342(4) Uani 1 1 d . . . . .
H56A H 0.8892 0.5105 0.4255 0.051 Uiso 1 1 calc GR . . . .
H56B H 0.9293 0.6006 0.4999 0.051 Uiso 1 1 calc GR . . . .
H56C H 1.0180 0.5814 0.4445 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.23913(15) 0.03519(14) 0.10331(13) 0.0383(4) Uani 1 1 d . . . . .
H28 H 0.3192 0.0826 0.1072 0.046 Uiso 1 1 calc R . . . .
C26 C 0.19466(16) 0.39999(13) 0.29378(13) 0.0366(4) Uani 1 1 d . . . . .
H26A H 0.2103 0.4179 0.2346 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.2370 0.4589 0.3339 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.1156 0.3779 0.3009 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.68662(15) 0.37006(14) 0.53150(11) 0.0355(4) Uani 1 1 d . . . . .
H15A H 0.7508 0.3616 0.5554 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.6395 0.3709 0.5779 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.7116 0.4338 0.5041 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.66014(16) 0.99508(13) 0.36699(12) 0.0354(4) Uani 1 1 d . . . . .
H41 H 0.6915 1.0498 0.4099 0.042 Uiso 1 1 calc R . . . .
C53 C 1.02332(16) 0.58005(17) 0.26820(11) 0.0408(5) Uani 1 1 d . . . . .
H53 H 1.0633 0.5685 0.3148 0.049 Uiso 1 1 calc R . . . .
C14 C 0.58045(15) 0.18266(13) 0.50767(11) 0.0321(4) Uani 1 1 d . . . . .
H14A H 0.5359 0.1267 0.4655 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.5355 0.1853 0.5551 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.6442 0.1725 0.5302 0.048 Uiso 1 1 calc GR . . . .
C39 C 0.52356(16) 0.90697(14) 0.25239(12) 0.0380(4) Uani 1 1 d . . . . .
H39 H 0.4604 0.9004 0.2179 0.046 Uiso 1 1 calc R . . . .
C18 C 0.76509(16) 0.28225(16) 0.07667(11) 0.0388(4) Uani 1 1 d . . . . .
H18A H 0.8113 0.3538 0.0928 0.058 Uiso 1 1 calc GR . . . .
H18B H 0.7310 0.2744 0.0183 0.058 Uiso 1 1 calc GR . . . .
H18C H 0.8108 0.2446 0.0783 0.058 Uiso 1 1 calc GR . . . .
C40 C 0.57011(18) 0.98574(14) 0.31533(13) 0.0419(5) Uani 1 1 d . . . . .
H40 H 0.5399 1.0337 0.3230 0.050 Uiso 1 1 calc R . . . .
C46 C 0.51587(17) 0.75322(14) 0.16678(12) 0.0392(4) Uani 1 1 d . . . . .
H46 H 0.5510 0.7052 0.1715 0.047 Uiso 1 1 calc R . . . .
C17 C 0.61088(17) 0.12709(14) 0.12185(11) 0.0394(4) Uani 1 1 d . . . . .
H17A H 0.6599 0.0943 0.1340 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.5830 0.1114 0.0613 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.5487 0.1024 0.1587 0.059 Uiso 1 1 calc GR . . . .
C52 C 1.04459(17) 0.56040(18) 0.18488(12) 0.0471(5) Uani 1 1 d . . . . .
H52 H 1.0981 0.5350 0.1745 0.057 Uiso 1 1 calc R . . . .
C57 C 1.02481(18) 0.75780(15) 0.40009(12) 0.0445(5) Uani 1 1 d . . . . .
H57A H 1.0979 0.7584 0.3948 0.067 Uiso 1 1 calc GR . . . .
H57B H 1.0187 0.7802 0.4593 0.067 Uiso 1 1 calc GR . . . .
H57C H 1.0148 0.8033 0.3604 0.067 Uiso 1 1 calc GR . . . .
C44 C 0.90896(16) 1.02209(16) 0.39584(13) 0.0447(5) Uani 1 1 d . . . . .
H44A H 0.9277 1.0053 0.3387 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.9687 1.0310 0.4386 0.067 Uiso 1 1 calc GR . . . .
H44C H 0.8992 1.0847 0.3953 0.067 Uiso 1 1 calc GR . . . .
C60 C 0.79590(17) 0.53505(15) -0.01187(12) 0.0417(5) Uani 1 1 d . . . . .
H60A H 0.8544 0.5179 -0.0332 0.062 Uiso 1 1 calc GR . . . .
H60B H 0.7562 0.5480 -0.0604 0.062 Uiso 1 1 calc GR . . . .
H60C H 0.7444 0.4788 0.0179 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.20121(18) 0.28340(15) 0.40425(12) 0.0432(5) Uani 1 1 d . . . . .
H27A H 0.1212 0.2549 0.4089 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.2371 0.3428 0.4452 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.2285 0.2328 0.4173 0.065 Uiso 1 1 calc GR . . . .
C29 C 0.20034(17) 0.00810(18) 0.00763(14) 0.0508(6) Uani 1 1 d . . . . .
H29A H 0.1243 -0.0440 0.0020 0.076 Uiso 1 1 calc GR . . . .
H29B H 0.2484 -0.0173 -0.0214 0.076 Uiso 1 1 calc GR . . . .
H29C H 0.2036 0.0683 -0.0189 0.076 Uiso 1 1 calc GR . . . .
C45 C 0.78015(17) 0.95475(17) 0.51287(12) 0.0434(5) Uani 1 1 d . . . . .
H45A H 0.7772 1.0204 0.5212 0.065 Uiso 1 1 calc GR . . . .
H45B H 0.8396 0.9540 0.5511 0.065 Uiso 1 1 calc GR . . . .
H45C H 0.7096 0.9014 0.5262 0.065 Uiso 1 1 calc GR . . . .
C59 C 0.92508(17) 0.71984(17) 0.00568(13) 0.0452(5) Uani 1 1 d . . . . .
H59A H 0.9562 0.7796 0.0467 0.068 Uiso 1 1 calc GR . . . .
H59B H 0.8841 0.7324 -0.0423 0.068 Uiso 1 1 calc GR . . . .
H59C H 0.9849 0.7053 -0.0164 0.068 Uiso 1 1 calc GR . . . .
C5 C 0.5582(4) 0.4947(4) 0.1528(3) 0.0186(9) Uani 0.5 1 d . U P I 1
H5A H 0.5213 0.5253 0.1911 0.022 Uiso 0.5 1 calc R . P I 1
H5B H 0.6155 0.5497 0.1244 0.022 Uiso 0.5 1 calc R . P I 1
C34A C 0.5981(3) 0.4938(2) 0.37320(19) 0.0236(6) Uani 0.7 1 d . . P J 1
H34A H 0.6482 0.5254 0.4253 0.028 Uiso 0.7 1 calc R . P J 1
H34B H 0.5597 0.4205 0.3795 0.028 Uiso 0.7 1 calc R . P J 1
C30 C 0.2275(2) -0.05927(17) 0.14670(17) 0.0618(7) Uani 1 1 d . . . . .
H30A H 0.2559 -0.0408 0.2070 0.093 Uiso 1 1 calc GR . . . .
H30B H 0.2696 -0.0908 0.1169 0.093 Uiso 1 1 calc GR . . . .
H30C H 0.1495 -0.1069 0.1440 0.093 Uiso 1 1 calc GR . . . .
C48 C 0.5380(2) 0.7964(2) 0.07913(14) 0.0657(7) Uani 1 1 d . . . . .
H48A H 0.5066 0.8456 0.0740 0.099 Uiso 1 1 calc GR . . . .
H48B H 0.5039 0.7417 0.0335 0.099 Uiso 1 1 calc GR . . . .
H48C H 0.6179 0.8296 0.0735 0.099 Uiso 1 1 calc GR . . . .
C47 C 0.3909(2) 0.69402(19) 0.17357(17) 0.0643(7) Uani 1 1 d . . . . .
H47A H 0.3769 0.6700 0.2313 0.096 Uiso 1 1 calc GR . . . .
H47B H 0.3623 0.6362 0.1305 0.096 Uiso 1 1 calc GR . . . .
H47C H 0.3539 0.7381 0.1633 0.096 Uiso 1 1 calc GR . . . .
C35A C 0.5134(2) 0.53724(18) 0.36698(18) 0.0258(5) Uani 0.7 1 d . . P J 1
H35A H 0.4687 0.5208 0.4178 0.031 Uiso 0.7 1 calc R . P J 1
H35B H 0.4631 0.5056 0.3150 0.031 Uiso 0.7 1 calc R . P J 1
C4 C 0.4737(2) 0.4222(2) 0.08446(19) 0.0190(6) Uani 0.5 1 d . . P I 1
H4A H 0.4492 0.4598 0.0441 0.023 Uiso 0.5 1 calc R . P I 1
H4B H 0.5059 0.3828 0.0513 0.023 Uiso 0.5 1 calc R . P I 1
C35 C 0.5634(5) 0.5699(4) 0.4132(4) 0.0207(10) Uani 0.3 1 d . . P J 2
H35C H 0.4993 0.5489 0.4492 0.025 Uiso 0.3 1 calc R . P J 2
H35D H 0.6315 0.5907 0.4513 0.025 Uiso 0.3 1 calc R . P J 2
C34 C 0.5519(5) 0.4843(5) 0.3492(4) 0.0176(13) Uani 0.3 1 d . . P J 2
H34C H 0.4883 0.4699 0.3076 0.021 Uiso 0.3 1 calc R . P J 2
H34D H 0.5365 0.4230 0.3800 0.021 Uiso 0.3 1 calc R . P J 2
C4A C 0.4673(3) 0.4705(3) 0.1311(2) 0.0286(7) Uani 0.5 1 d . . P I 2
H4AA H 0.4510 0.5002 0.0798 0.034 Uiso 0.5 1 calc R . P I 2
H4AB H 0.4606 0.5091 0.1830 0.034 Uiso 0.5 1 calc R . P I 2
C5A C 0.5831(4) 0.4784(4) 0.1304(3) 0.0241(10) Uani 0.5 1 d . . P I 2
H5AA H 0.6349 0.5498 0.1267 0.029 Uiso 0.5 1 calc R . P I 2
H5AB H 0.5890 0.4392 0.0786 0.029 Uiso 0.5 1 calc R . P I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Ge Ge -1.5487 0.7176 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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 83.88(5) . . ?
N3 Ge2 N4 83.62(5) . . ?
C7 N1 Ge1 121.67(9) . . ?
C1 N1 Ge1 114.19(9) . . ?
C1 N1 C7 122.92(12) . . ?
C32 N4 Ge2 114.26(9) . . ?
C32 N4 C49 122.97(12) . . ?
C49 N4 Ge2 121.37(10) . . ?
C31 N3 Ge2 114.26(10) . . ?
C31 N3 C37 120.49(13) . . ?
C37 N3 Ge2 125.05(10) . . ?
C19 N2 Ge1 124.73(10) . . ?
C2 N2 Ge1 114.24(9) . . ?
C2 N2 C19 120.79(12) . . ?
N3 C31 C36 120.26(13) . . ?
C32 C31 N3 114.59(13) . . ?
C32 C31 C36 125.01(14) . . ?
C12 C7 N1 119.96(13) . . ?
C12 C7 C8 120.56(13) . . ?
C8 C7 N1 119.27(13) . . ?
C24 C19 N2 119.23(13) . . ?
C24 C19 C20 121.40(14) . . ?
C20 C19 N2 119.34(13) . . ?
N4 C32 C33 123.77(13) . . ?
C31 C32 N4 113.24(13) . . ?
C31 C32 C33 122.83(14) . . ?
C7 C12 C13 124.67(13) . . ?
C11 C12 C7 118.17(13) . . ?
C11 C12 C13 117.14(13) . . ?
N1 C1 C6 123.89(12) . . ?
C2 C1 N1 112.93(13) . . ?
C2 C1 C6 122.97(13) . . ?
N2 C2 C3 120.58(13) . . ?
C1 C2 N2 114.70(13) . . ?
C1 C2 C3 124.59(14) . . ?
C42 C37 N3 119.24(14) . . ?
C42 C37 C38 121.53(14) . . ?
C38 C37 N3 119.22(14) . . ?
C19 C24 C25 122.47(13) . . ?
C23 C24 C19 118.11(14) . . ?
C23 C24 C25 119.37(14) . . ?
C7 C8 C16 122.11(13) . . ?
C9 C8 C7 118.16(14) . . ?
C9 C8 C16 119.43(14) . . ?
C37 C42 C43 123.01(14) . . ?
C41 C42 C37 117.85(15) . . ?
C41 C42 C43 119.13(15) . . ?
C50 C49 N4 120.09(13) . . ?
C50 C49 C54 120.52(14) . . ?
C54 C49 N4 119.16(13) . . ?
C1 C6 C33 112.72(12) . . ?
C1 C6 C5 107.2(2) . . ?
C33 C6 C5 105.8(2) . . ?
C5A C6 C1 110.3(2) . . ?
C5A C6 C33 121.2(2) . . ?
C19 C20 C28 122.56(14) . . ?
C21 C20 C19 117.92(14) . . ?
C21 C20 C28 119.52(14) . . ?
C49 C50 C58 123.68(14) . . ?
C51 C50 C49 118.24(14) . . ?
C51 C50 C58 118.05(14) . . ?
C12 C13 C15 111.51(13) . . ?
C12 C13 C14 111.49(13) . . ?
C14 C13 C15 109.32(14) . . ?
C10 C11 C12 121.68(14) . . ?
C2 C3 C4A 108.82(16) . . ?
C4 C3 C2 109.27(16) . . ?
C24 C25 C26 112.52(14) . . ?
C24 C25 C27 110.26(14) . . ?
C27 C25 C26 110.13(14) . . ?
C22 C23 C24 121.30(15) . . ?
C10 C9 C8 121.61(15) . . ?
C49 C54 C55 122.02(14) . . ?
C53 C54 C49 118.50(15) . . ?
C53 C54 C55 119.21(14) . . ?
C22 C21 C20 121.30(15) . . ?
C8 C16 C17 109.78(13) . . ?
C18 C16 C8 113.41(14) . . ?
C18 C16 C17 109.83(14) . . ?
C54 C55 C57 109.23(15) . . ?
C56 C55 C54 112.92(14) . . ?
C56 C55 C57 110.65(14) . . ?
C32 C33 C6 112.19(12) . . ?
C32 C33 C34 107.3(2) . . ?
C6 C33 C34 101.4(3) . . ?
C34A C33 C32 108.70(15) . . ?
C34A C33 C6 120.04(17) . . ?
C11 C10 C9 119.62(14) . . ?
C50 C58 C60 111.32(14) . . ?
C50 C58 C59 111.48(14) . . ?
C59 C58 C60 110.76(15) . . ?
C21 C22 C23 119.96(15) . . ?
C31 C36 C35A 109.74(14) . . ?
C35 C36 C31 110.5(2) . . ?
C42 C43 C44 110.84(14) . . ?
C42 C43 C45 111.58(15) . . ?
C44 C43 C45 110.17(15) . . ?
C37 C38 C46 122.80(15) . . ?
C39 C38 C37 118.03(15) . . ?
C39 C38 C46 119.16(16) . . ?
C52 C51 C50 121.60(16) . . ?
C20 C28 C29 111.99(15) . . ?
C20 C28 C30 110.94(17) . . ?
C30 C28 C29 110.01(17) . . ?
C40 C41 C42 121.29(16) . . ?
C52 C53 C54 121.47(16) . . ?
C40 C39 C38 121.00(17) . . ?
C41 C40 C39 120.23(16) . . ?
C38 C46 C48 110.40(17) . . ?
C38 C46 C47 112.06(17) . . ?
C48 C46 C47 109.85(19) . . ?
C53 C52 C51 119.55(16) . . ?
C4 C5 C6 112.3(3) . . ?
C33 C34A C35A 112.5(2) . . ?
C34A C35A C36 111.9(2) . . ?
C3 C4 C5 106.5(3) . . ?
C36 C35 C34 106.4(4) . . ?
C35 C34 C33 112.3(5) . . ?
C5A C4A C3 110.7(3) . . ?
C4A C5A C6 112.5(3) . . ?
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 N1 1.8740(12) . ?
Ge1 N2 1.8563(12) . ?
Ge2 N4 1.8765(12) . ?
Ge2 N3 1.8608(13) . ?
N1 C7 1.4377(18) . ?
N1 C1 1.4053(18) . ?
N4 C32 1.3991(19) . ?
N4 C49 1.4388(19) . ?
N3 C31 1.3944(19) . ?
N3 C37 1.4434(19) . ?
N2 C19 1.4429(18) . ?
N2 C2 1.3959(19) . ?
C31 C32 1.359(2) . ?
C31 C36 1.502(2) . ?
C7 C12 1.411(2) . ?
C7 C8 1.420(2) . ?
C19 C24 1.406(2) . ?
C19 C20 1.408(2) . ?
C32 C33 1.514(2) . ?
C12 C13 1.530(2) . ?
C12 C11 1.395(2) . ?
C1 C2 1.362(2) . ?
C1 C6 1.518(2) . ?
C2 C3 1.500(2) . ?
C37 C42 1.405(2) . ?
C37 C38 1.405(2) . ?
C24 C25 1.525(2) . ?
C24 C23 1.392(2) . ?
C8 C9 1.388(2) . ?
C8 C16 1.528(2) . ?
C42 C43 1.518(2) . ?
C42 C41 1.394(2) . ?
C49 C50 1.408(2) . ?
C49 C54 1.416(2) . ?
C6 C33 1.581(2) . ?
C6 C5 1.607(5) . ?
C6 C5A 1.512(5) . ?
C20 C21 1.399(2) . ?
C20 C28 1.523(2) . ?
C50 C58 1.525(2) . ?
C50 C51 1.397(2) . ?
C13 C15 1.538(2) . ?
C13 C14 1.531(2) . ?
C11 C10 1.377(2) . ?
C3 C4 1.480(3) . ?
C3 C4A 1.608(4) . ?
C25 C26 1.536(2) . ?
C25 C27 1.533(2) . ?
C23 C22 1.385(2) . ?
C9 C10 1.384(2) . ?
C54 C55 1.525(2) . ?
C54 C53 1.390(2) . ?
C21 C22 1.376(2) . ?
C16 C18 1.528(2) . ?
C16 C17 1.534(2) . ?
C55 C56 1.522(2) . ?
C55 C57 1.534(3) . ?
C33 C34A 1.511(3) . ?
C33 C34 1.676(6) . ?
C58 C60 1.533(2) . ?
C58 C59 1.529(2) . ?
C36 C35A 1.556(3) . ?
C36 C35 1.477(5) . ?
C43 C44 1.525(2) . ?
C43 C45 1.533(2) . ?
C38 C39 1.394(2) . ?
C38 C46 1.522(2) . ?
C51 C52 1.382(3) . ?
C28 C29 1.534(3) . ?
C28 C30 1.526(3) . ?
C41 C40 1.376(3) . ?
C53 C52 1.381(3) . ?
C39 C40 1.381(3) . ?
C46 C48 1.525(3) . ?
C46 C47 1.538(3) . ?
C5 C4 1.522(6) . ?
C34A C35A 1.515(4) . ?
C35 C34 1.509(8) . ?
C4A C5A 1.504(6) . ?
