#------------------------------------------------------------------------------
#$Date: 2019-07-08 10:23:07 +0300 (Mon, 08 Jul 2019) $
#$Revision: 216814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552005.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_1552005
loop_
_publ_author_name
'Arnab Rit'
'Jesus Campos'
'Haoyu Niu'
'Simon Aldridge'
_publ_section_title
;
 A stable heavier group 14 analogue of vinylidene
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1022
_journal_page_last               1026
_journal_paper_doi               10.1038/nchem.2597
_journal_volume                  8
_journal_year                    2016
_chemical_formula_sum            'C63 H94 B2 Ge2 N6'
_chemical_formula_weight         1102.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8587(2)
_cell_length_b                   19.0488(2)
_cell_length_c                   19.5197(2)
_cell_measurement_reflns_used    31197
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.0852
_cell_measurement_theta_min      3.2390
_cell_volume                     6268.52(12)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.242
_diffrn_reflns_theta_min         3.242
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.449(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         12415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0290
_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)+(0.1000P)²+0.7753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                12190
_reflns_number_total             12415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2597-s6.cif
_cod_data_source_block           089arjc15_a
_cod_database_code               1552005
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.77528(2) 0.77623(2) 0.69249(2) 0.01659(9) Uani 0.9210(6) 1 d . . P A 1
Ge2 Ge 0.71478(2) 0.67567(2) 0.75113(2) 0.01903(9) Uani 0.9210(6) 1 d . . P A 1
Ge1B Ge 0.7668(2) 0.7403(2) 0.66638(19) 0.01659(9) Uani 0.0790(6) 1 d . . P A 2
Ge2B Ge 0.7272(2) 0.71741(19) 0.78377(18) 0.01903(9) Uani 0.0790(6) 1 d . . P A
2
N1 N 0.69236(13) 0.88299(12) 0.59341(11) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.61020(12) 0.78875(11) 0.60488(11) 0.0206(4) Uani 1 1 d . . . . .
N3 N 0.85792(15) 0.57814(13) 0.78998(12) 0.0276(5) Uani 1 1 d . . . . .
N4 N 0.78636(16) 0.60549(12) 0.88415(12) 0.0280(5) Uani 1 1 d . . . . .
N5 N 0.71862(16) 0.87412(12) 0.81427(11) 0.0271(5) Uani 1 1 d . . . . .
N6 N 0.84446(16) 0.87673(13) 0.79532(13) 0.0291(5) Uani 1 1 d . . . . .
B1 B 0.68320(16) 0.81825(15) 0.63223(15) 0.0214(5) Uani 1 1 d . . . . .
B2 B 0.79065(19) 0.61829(16) 0.81182(16) 0.0264(6) Uani 1 1 d . . . . .
C1 C 0.62788(16) 0.88971(14) 0.54835(14) 0.0230(5) Uani 1 1 d . . . . .
H1 H 0.6193 0.9281 0.5182 0.028 Uiso 1 1 calc R U . . .
C2 C 0.58007(15) 0.83359(14) 0.55443(13) 0.0232(5) Uani 1 1 d . . . . .
H2 H 0.5332 0.8256 0.5285 0.028 Uiso 1 1 calc R U . . .
C3 C 0.76113(15) 0.92650(15) 0.58589(13) 0.0228(5) Uani 1 1 d . . . . .
C4 C 0.82642(16) 0.90050(15) 0.54767(14) 0.0247(5) Uani 1 1 d . . . . .
C5 C 0.89318(17) 0.94354(16) 0.54043(15) 0.0284(6) Uani 1 1 d . . . . .
H5 H 0.9379 0.9267 0.5158 0.034 Uiso 1 1 calc R U . . .
C6 C 0.89515(17) 1.01041(17) 0.56869(15) 0.0306(6) Uani 1 1 d . . . . .
H6 H 0.9410 1.0388 0.5634 0.037 Uiso 1 1 calc R U . . .
C7 C 0.83025(18) 1.03574(16) 0.60466(15) 0.0298(6) Uani 1 1 d . . . . .
H7 H 0.8318 1.0818 0.6233 0.036 Uiso 1 1 calc R U . . .
C8 C 0.76246(16) 0.99444(15) 0.61395(14) 0.0259(5) Uani 1 1 d . . . . .
C9 C 0.82358(16) 0.82969(15) 0.51268(15) 0.0271(5) Uani 1 1 d . . . . .
H9 H 0.7877 0.7988 0.5401 0.033 Uiso 1 1 calc R U . . .
C10 C 0.78771(19) 0.83669(17) 0.44102(16) 0.0337(6) Uani 1 1 d . . . . .
H10A H 0.7361 0.8602 0.4442 0.051 Uiso 1 1 calc R U . . .
H10B H 0.7807 0.7899 0.4210 0.051 Uiso 1 1 calc R U . . .
H10C H 0.8233 0.8644 0.4120 0.051 Uiso 1 1 calc R U . . .
C11 C 0.90464(19) 0.79407(18) 0.50939(17) 0.0355(7) Uani 1 1 d . . . . .
H11A H 0.9393 0.8202 0.4782 0.053 Uiso 1 1 calc R U . . .
H11B H 0.8984 0.7459 0.4926 0.053 Uiso 1 1 calc R U . . .
H11C H 0.9283 0.7932 0.5552 0.053 Uiso 1 1 calc R U . . .
C12 C 0.69174(18) 1.02589(16) 0.65101(16) 0.0305(6) Uani 1 1 d . . . . .
H12 H 0.6497 0.9891 0.6549 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7134(2) 1.05098(19) 0.72340(17) 0.0416(7) Uani 1 1 d . . . . .
H13A H 0.7383 1.0124 0.7488 0.062 Uiso 1 1 calc R U . . .
H13B H 0.6652 1.0661 0.7473 0.062 Uiso 1 1 calc R U . . .
H13C H 0.7505 1.0904 0.7203 0.062 Uiso 1 1 calc R U . . .
C14 C 0.6584(2) 1.08757(18) 0.6099(2) 0.0410(7) Uani 1 1 d . . . . .
H14A H 0.6993 1.1237 0.6049 0.061 Uiso 1 1 calc R U . . .
H14B H 0.6125 1.1074 0.6341 0.061 Uiso 1 1 calc R U . . .
H14C H 0.6418 1.0712 0.5645 0.061 Uiso 1 1 calc R U . . .
C15 C 0.57953(14) 0.71827(14) 0.61064(14) 0.0228(5) Uani 1 1 d . . . . .
C16 C 0.52093(16) 0.70271(15) 0.65968(14) 0.0253(5) Uani 1 1 d . . . . .
C17 C 0.49489(17) 0.63314(16) 0.66428(16) 0.0298(6) Uani 1 1 d . . . . .
H17 H 0.4558 0.6213 0.6974 0.036 Uiso 1 1 calc R U . . .
C18 C 0.52438(18) 0.58140(15) 0.62221(18) 0.0340(7) Uani 1 1 d . . . . .
H18 H 0.5060 0.5345 0.6267 0.041 Uiso 1 1 calc R U . . .
C19 C 0.58065(18) 0.59768(15) 0.57352(17) 0.0312(6) Uani 1 1 d . . . . .
H19 H 0.6005 0.5618 0.5444 0.037 Uiso 1 1 calc R U . . .
C20 C 0.60888(16) 0.66649(15) 0.56652(15) 0.0259(5) Uani 1 1 d . . . . .
C21 C 0.48671(17) 0.75953(16) 0.70495(15) 0.0297(6) Uani 1 1 d . . . . .
H21 H 0.5305 0.7933 0.7155 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4542(2) 0.7327(2) 0.77338(18) 0.0435(8) Uani 1 1 d . . . . .
H22A H 0.4047 0.7069 0.7654 0.065 Uiso 1 1 calc R U . . .
H22B H 0.4438 0.7727 0.8038 0.065 Uiso 1 1 calc R U . . .
H22C H 0.4932 0.7015 0.7947 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4214(2) 0.80050(19) 0.66825(18) 0.0396(7) Uani 1 1 d . . . . .
H23A H 0.4419 0.8188 0.6248 0.059 Uiso 1 1 calc R U . . .
H23B H 0.4040 0.8396 0.6972 0.059 Uiso 1 1 calc R U . . .
H23C H 0.3764 0.7693 0.6592 0.059 Uiso 1 1 calc R U . . .
C24 C 0.67150(18) 0.68226(16) 0.51316(16) 0.0312(6) Uani 1 1 d . . . . .
H24 H 0.6802 0.7342 0.5127 0.037 Uiso 1 1 calc R U . . .
C25 C 0.75068(19) 0.64713(18) 0.53191(18) 0.0361(7) Uani 1 1 d . . . . .
H25A H 0.7695 0.6656 0.5759 0.054 Uiso 1 1 calc R U . . .
H25B H 0.7900 0.6571 0.4962 0.054 Uiso 1 1 calc R U . . .
H25C H 0.7430 0.5963 0.5356 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6431(2) 0.66038(19) 0.44111(17) 0.0401(7) Uani 1 1 d . . . . .
H26A H 0.6400 0.6091 0.4385 0.060 Uiso 1 1 calc R U . . .
H26B H 0.6807 0.6776 0.4067 0.060 Uiso 1 1 calc R U . . .
H26C H 0.5906 0.6806 0.4323 0.060 Uiso 1 1 calc R U . . .
C27 C 0.88874(18) 0.54205(16) 0.84643(16) 0.0309(6) Uani 1 1 d . . . . .
H27 H 0.9324 0.5106 0.8451 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8473(2) 0.55872(15) 0.90238(15) 0.0309(6) Uani 1 1 d . . . . .
H28 H 0.8574 0.5417 0.9473 0.037 Uiso 1 1 calc R U . . .
C29 C 0.87959(18) 0.56087(17) 0.72101(16) 0.0319(6) Uani 1 1 d . . . . .
C30 C 0.84053(19) 0.50349(19) 0.68960(18) 0.0385(7) Uani 1 1 d . . . . .
C31 C 0.8612(2) 0.4876(2) 0.62145(19) 0.0470(9) Uani 1 1 d . . . . .
H31 H 0.8361 0.4495 0.5988 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9178(2) 0.5269(2) 0.58710(18) 0.0492(9) Uani 1 1 d . . . . .
H32 H 0.9309 0.5154 0.5411 0.059 Uiso 1 1 calc R U . . .
C33 C 0.9554(2) 0.5828(2) 0.61890(17) 0.0400(7) Uani 1 1 d . . . . .
H33 H 0.9935 0.6095 0.5943 0.048 Uiso 1 1 calc R U . . .
C34 C 0.93798(18) 0.60043(17) 0.68697(16) 0.0322(6) Uani 1 1 d . . . . .
C35 C 0.7774(2) 0.4608(2) 0.72491(19) 0.0448(8) Uani 1 1 d . . . . .
H35 H 0.7659 0.4839 0.7698 0.054 Uiso 1 1 calc R U . . .
C36 C 0.8061(3) 0.3853(2) 0.7404(3) 0.0573(10) Uani 1 1 d . . . . .
H36A H 0.8174 0.3610 0.6973 0.086 Uiso 1 1 calc R U . . .
H36B H 0.7646 0.3600 0.7654 0.086 Uiso 1 1 calc R U . . .
H36C H 0.8543 0.3873 0.7683 0.086 Uiso 1 1 calc R U . . .
C37 C 0.6997(2) 0.4581(2) 0.6845(3) 0.0565(11) Uani 1 1 d . . . . .
H37A H 0.6794 0.5058 0.6781 0.085 Uiso 1 1 calc R U . . .
H37B H 0.6606 0.4302 0.7098 0.085 Uiso 1 1 calc R U . . .
H37C H 0.7093 0.4365 0.6397 0.085 Uiso 1 1 calc R U . . .
C38 C 0.9823(2) 0.65892(17) 0.72267(17) 0.0351(6) Uani 1 1 d . . . . .
H38 H 0.9441 0.6835 0.7537 0.042 Uiso 1 1 calc R U . . .
C39 C 1.0167(2) 0.7137(2) 0.6734(2) 0.0468(8) Uani 1 1 d . . . . .
H39A H 1.0592 0.6924 0.6463 0.070 Uiso 1 1 calc R U . . .
H39B H 1.0380 0.7533 0.6997 0.070 Uiso 1 1 calc R U . . .
H39C H 0.9747 0.7305 0.6428 0.070 Uiso 1 1 calc R U . . .
C40 C 1.0497(2) 0.6292(2) 0.7673(2) 0.0476(9) Uani 1 1 d . . . . .
H40A H 1.0275 0.5969 0.8013 0.071 Uiso 1 1 calc R U . . .
H40B H 1.0768 0.6679 0.7907 0.071 Uiso 1 1 calc R U . . .
H40C H 1.0876 0.6040 0.7382 0.071 Uiso 1 1 calc R U . . .
C41 C 0.7258(2) 0.62730(15) 0.93112(15) 0.0320(6) Uani 1 1 d . . . . .
C42 C 0.7440(2) 0.67760(19) 0.98074(16) 0.0397(7) Uani 1 1 d . . . . .
C43 C 0.6825(3) 0.7005(2) 1.02346(19) 0.0519(10) Uani 1 1 d . . . . .
H43 H 0.6933 0.7347 1.0577 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6075(3) 0.6748(2) 1.0168(2) 0.0543(10) Uani 1 1 d . . . . .
H44 H 0.5667 0.6915 1.0462 0.065 Uiso 1 1 calc R U . . .
C45 C 0.5899(2) 0.6247(2) 0.9677(2) 0.0457(8) Uani 1 1 d . . . . .
H45 H 0.5372 0.6076 0.9635 0.055 Uiso 1 1 calc R U . . .
C46 C 0.6492(2) 0.59892(17) 0.92424(18) 0.0370(7) Uani 1 1 d . . . . .
C47 C 0.8270(3) 0.71020(19) 0.98546(17) 0.0443(8) Uani 1 1 d . . . . .
H47 H 0.8632 0.6833 0.9545 0.053 Uiso 1 1 calc R U . . .
C48 C 0.8610(4) 0.7077(3) 1.0577(2) 0.0660(13) Uani 1 1 d . . . . .
H48A H 0.8268 0.7347 1.0887 0.099 Uiso 1 1 calc R U . . .
H48B H 0.9144 0.7279 1.0577 0.099 Uiso 1 1 calc R U . . .
H48C H 0.8635 0.6588 1.0733 0.099 Uiso 1 1 calc R U . . .
C49 C 0.8233(3) 0.7863(2) 0.9601(2) 0.0537(10) Uani 1 1 d . . . . .
H49A H 0.8091 0.7869 0.9114 0.081 Uiso 1 1 calc R U . . .
H49B H 0.8751 0.8086 0.9663 0.081 Uiso 1 1 calc R U . . .
H49C H 0.7831 0.8121 0.9863 0.081 Uiso 1 1 calc R U . . .
C50 C 0.6320(2) 0.54153(18) 0.87306(19) 0.0384(7) Uani 1 1 d . . . . .
H50 H 0.6617 0.5535 0.8303 0.046 Uiso 1 1 calc R U . . .
C51 C 0.6651(2) 0.47139(18) 0.89888(19) 0.0412(7) Uani 1 1 d . . . . .
H51A H 0.7215 0.4767 0.9098 0.062 Uiso 1 1 calc R U . . .
H51B H 0.6587 0.4356 0.8633 0.062 Uiso 1 1 calc R U . . .
H51C H 0.6362 0.4570 0.9401 0.062 Uiso 1 1 calc R U . . .
C52 C 0.5451(2) 0.5329(2) 0.8531(3) 0.0548(10) Uani 1 1 d . . . . .
H52A H 0.5144 0.5185 0.8933 0.082 Uiso 1 1 calc R U . . .
H52B H 0.5405 0.4970 0.8174 0.082 Uiso 1 1 calc R U . . .
H52C H 0.5245 0.5776 0.8358 0.082 Uiso 1 1 calc R U . . .
C53 C 0.77619(18) 0.84575(13) 0.77395(13) 0.0243(5) Uani 1 1 d . . . . .
C54 C 0.8287(2) 0.92446(17) 0.84802(15) 0.0352(7) Uani 1 1 d . . . . .
C55 C 0.7503(2) 0.92289(16) 0.85957(16) 0.0347(7) Uani 1 1 d . . . . .
C56 C 0.8899(3) 0.96896(19) 0.88237(19) 0.0454(9) Uani 1 1 d . . . . .
H56A H 0.8657 1.0132 0.8971 0.068 Uiso 1 1 calc R U . . .
H56B H 0.9331 0.9788 0.8502 0.068 Uiso 1 1 calc R U . . .
H56C H 0.9110 0.9441 0.9223 0.068 Uiso 1 1 calc R U . . .
C57 C 0.7058(3) 0.9648(2) 0.9118(2) 0.0495(9) Uani 1 1 d . . . . .
H57A H 0.7418 0.9985 0.9336 0.074 Uiso 1 1 calc R U . . .
H57B H 0.6839 0.9332 0.9466 0.074 Uiso 1 1 calc R U . . .
H57C H 0.6624 0.9903 0.8894 0.074 Uiso 1 1 calc R U . . .
C58 C 0.92301(18) 0.85836(17) 0.76692(17) 0.0341(6) Uani 1 1 d . . . . .
H58 H 0.9140 0.8184 0.7347 0.041 Uiso 1 1 calc R U . . .
C59 C 0.9787(2) 0.8306(2) 0.82310(19) 0.0436(8) Uani 1 1 d . . . . .
H59A H 0.9909 0.8685 0.8554 0.065 Uiso 1 1 calc R U . . .
H59B H 1.0280 0.8137 0.8022 0.065 Uiso 1 1 calc R U . . .
H59C H 0.9528 0.7920 0.8476 0.065 Uiso 1 1 calc R U . . .
C60 C 0.9582(2) 0.9173(2) 0.7246(2) 0.0446(8) Uani 1 1 d . . . . .
H60A H 0.9184 0.9345 0.6920 0.067 Uiso 1 1 calc R U . . .
H60B H 1.0044 0.8998 0.6994 0.067 Uiso 1 1 calc R U . . .
H60C H 0.9745 0.9557 0.7549 0.067 Uiso 1 1 calc R U . . .
C61 C 0.63498(19) 0.85044(16) 0.81139(16) 0.0316(6) Uani 1 1 d . . . . .
H61 H 0.6325 0.8119 0.7766 0.038 Uiso 1 1 calc R U . . .
C62 C 0.6092(2) 0.8191(2) 0.87884(18) 0.0464(8) Uani 1 1 d . . . . .
H62A H 0.6474 0.7831 0.8930 0.070 Uiso 1 1 calc R U . . .
H62B H 0.5567 0.7977 0.8736 0.070 Uiso 1 1 calc R U . . .
H62C H 0.6069 0.8560 0.9137 0.070 Uiso 1 1 calc R U . . .
C63 C 0.5805(2) 0.90874(19) 0.7861(2) 0.0431(8) Uani 1 1 d . . . . .
H63A H 0.5889 0.9511 0.8137 0.065 Uiso 1 1 calc R U . . .
H63B H 0.5251 0.8937 0.7903 0.065 Uiso 1 1 calc R U . . .
H63C H 0.5923 0.9190 0.7380 0.065 Uiso 1 1 calc R U . . .
H1B H 0.638(2) 0.684(2) 0.791(2) 0.038(10) Uiso 1 1 d . . . . .
H2B H 0.693(2) 0.627(2) 0.703(2) 0.039(10) Uiso 1 1 d . . . . .
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'
B B 0.0090 0.0039 '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'
Ge Ge -1.0885 0.8855 '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
C53 Ge1 B1 101.03(11) . .
C53 Ge1 Ge2 98.29(7) . .
B1 Ge1 Ge2 104.53(8) . .
B2 Ge2 Ge1 115.14(9) . .
B2 Ge2 H1B 107.0(15) . .
Ge1 Ge2 H1B 121.0(15) . .
B2 Ge2 H2B 101.6(17) . .
Ge1 Ge2 H2B 108.8(18) . .
H1B Ge2 H2B 101(2) . .
B1 Ge1B Ge2B 103.68(18) . .
B2 Ge2B Ge1B 104.55(19) . .
B2 Ge2B H1B 95.0(14) . .
Ge1B Ge2B H1B 113.5(14) . .
C1 N1 C3 120.6(2) . .
C1 N1 B1 108.7(2) . .
C3 N1 B1 129.0(2) . .
C2 N2 C15 119.5(2) . .
C2 N2 B1 109.3(2) . .
C15 N2 B1 129.3(2) . .
C27 N3 B2 108.8(2) . .
C27 N3 C29 122.2(2) . .
B2 N3 C29 127.1(2) . .
C28 N4 B2 108.7(2) . .
C28 N4 C41 122.8(2) . .
B2 N4 C41 128.0(2) . .
C53 N5 C55 111.0(3) . .
C53 N5 C61 122.4(2) . .
C55 N5 C61 126.4(3) . .
C53 N6 C54 110.3(3) . .
C53 N6 C58 122.8(2) . .
C54 N6 C58 126.9(3) . .
N2 B1 N1 103.1(2) . .
N2 B1 Ge1 133.00(19) . .
N1 B1 Ge1 122.32(19) . .
N2 B1 Ge1B 113.7(2) . .
N1 B1 Ge1B 132.5(2) . .
N4 B2 N3 104.0(2) . .
N4 B2 Ge2 128.7(2) . .
N3 B2 Ge2 127.2(2) . .
N4 B2 Ge2B 111.1(2) . .
N3 B2 Ge2B 139.1(2) . .
C2 C1 N1 109.7(2) . .
C2 C1 H1 125.2 . .
N1 C1 H1 125.2 . .
C1 C2 N2 109.3(2) . .
C1 C2 H2 125.4 . .
N2 C2 H2 125.4 . .
C8 C3 C4 120.9(2) . .
C8 C3 N1 120.4(2) . .
C4 C3 N1 118.7(2) . .
C5 C4 C3 118.2(3) . .
C5 C4 C9 120.1(3) . .
C3 C4 C9 121.6(2) . .
C6 C5 C4 121.1(3) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C7 C6 C5 120.1(3) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 121.0(3) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C7 C8 C3 118.7(3) . .
C7 C8 C12 118.8(3) . .
C3 C8 C12 122.5(2) . .
C4 C9 C11 112.8(3) . .
C4 C9 C10 110.3(2) . .
C11 C9 C10 110.7(2) . .
C4 C9 H9 107.6 . .
C11 C9 H9 107.6 . .
C10 C9 H9 107.6 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C12 C14 110.0(3) . .
C8 C12 C13 112.0(3) . .
C14 C12 C13 109.3(3) . .
C8 C12 H12 108.5 . .
C14 C12 H12 108.5 . .
C13 C12 H12 108.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C15 C16 121.2(3) . .
C20 C15 N2 118.8(2) . .
C16 C15 N2 120.0(2) . .
C17 C16 C15 117.6(3) . .
C17 C16 C21 121.4(3) . .
C15 C16 C21 121.0(2) . .
C18 C17 C16 121.8(3) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C17 C18 C19 119.9(3) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 120.8(3) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C15 C20 C19 118.6(3) . .
C15 C20 C24 122.0(3) . .
C19 C20 C24 119.3(3) . .
C16 C21 C23 111.5(2) . .
C16 C21 C22 114.1(3) . .
C23 C21 C22 108.7(3) . .
C16 C21 H21 107.4 . .
C23 C21 H21 107.4 . .
C22 C21 H21 107.4 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 C25 110.8(3) . .
C20 C24 C26 110.9(3) . .
C25 C24 C26 111.6(3) . .
C20 C24 H24 107.8 . .
C25 C24 H24 107.8 . .
C26 C24 H24 107.8 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 N3 109.5(3) . .
C28 C27 H27 125.3 . .
N3 C27 H27 125.3 . .
C27 C28 N4 109.0(3) . .
C27 C28 H28 125.5 . .
N4 C28 H28 125.5 . .
C34 C29 C30 122.3(3) . .
C34 C29 N3 119.9(3) . .
C30 C29 N3 117.7(3) . .
C31 C30 C29 117.4(4) . .
C31 C30 C35 119.4(3) . .
C29 C30 C35 123.2(3) . .
C32 C31 C30 120.8(4) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C31 C32 C33 120.9(3) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C32 C33 C34 120.8(4) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C33 C34 C29 117.8(3) . .
C33 C34 C38 120.6(3) . .
C29 C34 C38 121.5(3) . .
C30 C35 C37 112.8(3) . .
C30 C35 C36 111.8(3) . .
C37 C35 C36 109.7(3) . .
C30 C35 H35 107.4 . .
C37 C35 H35 107.4 . .
C36 C35 H35 107.4 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 C38 C39 113.5(3) . .
C34 C38 C40 110.8(3) . .
C39 C38 C40 109.0(3) . .
C34 C38 H38 107.7 . .
C39 C38 H38 107.7 . .
C40 C38 H38 107.7 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C46 122.2(3) . .
C42 C41 N4 119.0(3) . .
C46 C41 N4 118.8(3) . .
C41 C42 C43 117.6(4) . .
C41 C42 C47 121.4(3) . .
C43 C42 C47 120.9(3) . .
C44 C43 C42 121.2(4) . .
C44 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
C43 C44 C45 120.8(4) . .
C43 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C44 C45 C46 120.6(4) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C45 C46 C41 117.6(4) . .
C45 C46 C50 121.2(3) . .
C41 C46 C50 121.2(3) . .
C48 C47 C42 112.7(3) . .
C48 C47 C49 110.1(3) . .
C42 C47 C49 109.1(3) . .
C48 C47 H47 108.3 . .
C42 C47 H47 108.3 . .
C49 C47 H47 108.3 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C46 C50 C52 115.6(3) . .
C46 C50 C51 110.1(3) . .
C52 C50 C51 109.8(3) . .
C46 C50 H50 107.0 . .
C52 C50 H50 107.0 . .
C51 C50 H50 107.0 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N6 C53 N5 104.7(2) . .
N6 C53 Ge1 121.3(2) . .
N5 C53 Ge1 133.9(2) . .
C55 C54 N6 107.3(3) . .
C55 C54 C56 128.2(3) . .
N6 C54 C56 124.6(3) . .
C54 C55 N5 106.7(3) . .
C54 C55 C57 126.7(3) . .
N5 C55 C57 126.7(3) . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N6 C58 C60 112.3(3) . .
N6 C58 C59 111.2(3) . .
C60 C58 C59 113.9(3) . .
N6 C58 H58 106.3 . .
C60 C58 H58 106.3 . .
C59 C58 H58 106.3 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N5 C61 C62 111.2(3) . .
N5 C61 C63 111.4(3) . .
C62 C61 C63 113.4(3) . .
N5 C61 H61 106.8 . .
C62 C61 H61 106.8 . .
C63 C61 H61 106.8 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 C53 2.069(3) .
Ge1 B1 2.106(3) .
Ge1 Ge2 2.4535(4) .
Ge2 B2 2.058(3) .
Ge2 H1B 1.52(4) .
Ge2 H2B 1.37(4) .
Ge1B B1 2.152(4) .
Ge1B Ge2B 2.426(5) .
Ge2B B2 2.238(5) .
Ge2B H1B 1.65(4) .
N1 C1 1.404(3) .
N1 C3 1.433(3) .
N1 B1 1.455(3) .
N2 C2 1.399(3) .
N2 C15 1.443(3) .
N2 B1 1.454(4) .
N3 C27 1.399(4) .
N3 B2 1.433(4) .
N3 C29 1.433(4) .
N4 C28 1.406(4) .
N4 B2 1.435(4) .
N4 C41 1.434(4) .
N5 C53 1.361(4) .
N5 C55 1.389(4) .
N5 C61 1.482(4) .
N6 C53 1.359(4) .
N6 C54 1.399(4) .
N6 C58 1.478(4) .
C1 C2 1.344(4) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C8 1.405(4) .
C3 C4 1.419(4) .
C4 C5 1.400(4) .
C4 C9 1.513(4) .
C5 C6 1.389(5) .
C5 H5 0.9500 .
C6 C7 1.387(4) .
C6 H6 0.9500 .
C7 C8 1.399(4) .
C7 H7 0.9500 .
C8 C12 1.518(4) .
C9 C11 1.527(4) .
C9 C10 1.530(4) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C14 1.530(5) .
C12 C13 1.536(4) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.400(4) .
C15 C16 1.407(4) .
C16 C17 1.399(4) .
C16 C21 1.512(4) .
C17 C18 1.376(5) .
C17 H17 0.9500 .
C18 C19 1.378(5) .
C18 H18 0.9500 .
C19 C20 1.401(4) .
C19 H19 0.9500 .
C20 C24 1.513(4) .
C21 C23 1.528(5) .
C21 C22 1.531(4) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.537(4) .
C24 C26 1.543(4) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.335(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.407(5) .
C29 C30 1.416(5) .
C30 C31 1.408(5) .
C30 C35 1.507(6) .
C31 C32 1.385(6) .
C31 H31 0.9500 .
C32 C33 1.387(6) .
C32 H32 0.9500 .
C33 C34 1.402(5) .
C33 H33 0.9500 .
C34 C38 1.512(5) .
C35 C37 1.530(5) .
C35 C36 1.545(6) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.533(5) .
C38 C40 1.539(4) .
C38 H38 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.397(5) .
C41 C46 1.405(5) .
C42 C43 1.401(5) .
C42 C47 1.533(6) .
C43 C44 1.363(7) .
C43 H43 0.9500 .
C44 C45 1.385(7) .
C44 H44 0.9500 .
C45 C46 1.400(5) .
C45 H45 0.9500 .
C46 C50 1.509(5) .
C47 C48 1.523(5) .
C47 C49 1.533(5) .
C47 H47 1.0000 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C52 1.525(5) .
C50 C51 1.533(5) .
C50 H50 1.0000 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C54 C55 1.340(5) .
C54 C56 1.494(4) .
C55 C57 1.498(5) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C60 1.514(5) .
C58 C59 1.537(4) .
C58 H58 1.0000 .
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 C62 1.510(5) .
C61 C63 1.524(5) .
C61 H61 1.0000 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
