#------------------------------------------------------------------------------
#$Date: 2019-07-08 10:22:29 +0300 (Mon, 08 Jul 2019) $
#$Revision: 216811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552002.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_1552002
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_absolute_configuration .
_chemical_formula_moiety         'C37 H56 B1 Cl1 Ge1 N4'
_chemical_formula_sum            'C37 H56 B Cl Ge N4'
_chemical_formula_weight         675.73
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 102.9399(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.5447(4)
_cell_length_b                   15.1571(2)
_cell_length_c                   16.3260(3)
_cell_measurement_reflns_used    8622
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     7607.7(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         5.105
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.32
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         8603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.0024129
_refine_ls_shift/su_mean         0.0001550
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 27.3 39.5 18.6 4.47 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1164
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1164
_reflns_limit_h_max              39
_reflns_limit_h_min              -40
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6911
_reflns_number_total             8603
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.31
_oxford_diffrn_Wilson_scale      25.48
_oxford_refine_ls_r_factor_ref   0.0631
_oxford_refine_ls_scale          0.18652(4)
_oxford_reflns_number_all        8603
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            nchem.2597-s2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C37 H56 B1 Cl1 Ge1 N4'
_cod_database_code               1552002
_iucr_refine_instructions_details_constraints
;
#
# Punched on 06/04/15 at 09:48:13
#
#LIST     12                                                                    
BLOCK SCALE X'S 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 153,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 172,X'S) H   ( 171,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 183,X'S) H   ( 182,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  40,X'S) H   ( 402,X'S) H   ( 401,X'S) H   ( 403,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 452,X'S) H   ( 451,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 462,X'S) H   ( 461,X'S) H   ( 463,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
#
# Punched on 06/04/15 at 09:48:13
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ge1 Ge 0.648842(9) 0.709730(18) 0.588955(17) 0.0268 1.0000 Uani . . . . . .
Cl2 Cl 0.69259(2) 0.60503(4) 0.67329(5) 0.0390 1.0000 Uani . . . . . .
B5 B 0.60785(9) 0.75071(18) 0.66775(17) 0.0239 1.0000 Uani . . . . . .
N6 N 0.59315(6) 0.71119(13) 0.73760(12) 0.0234 1.0000 Uani . . . . . .
C7 C 0.60209(8) 0.62855(16) 0.78199(15) 0.0238 1.0000 Uani . . . . . .
C8 C 0.62371(8) 0.62927(17) 0.86707(15) 0.0260 1.0000 Uani . . . . . .
C9 C 0.62596(8) 0.55104(19) 0.91243(17) 0.0321 1.0000 Uani . . . . . .
C10 C 0.60842(9) 0.4738(2) 0.87500(19) 0.0365 1.0000 Uani . . . . . .
C11 C 0.58895(10) 0.47342(18) 0.79012(19) 0.0361 1.0000 Uani . . . . . .
C12 C 0.58523(9) 0.55026(18) 0.74224(16) 0.0309 1.0000 Uani . . . . . .
C13 C 0.56230(11) 0.5474(2) 0.64975(18) 0.0417 1.0000 Uani . . . . . .
C14 C 0.58054(13) 0.4747(3) 0.6029(2) 0.0681 1.0000 Uani . . . . . .
C15 C 0.51324(12) 0.5364(3) 0.6393(2) 0.0580 1.0000 Uani . . . . . .
C16 C 0.64463(9) 0.71187(19) 0.91043(17) 0.0333 1.0000 Uani . . . . . .
C17 C 0.69171(10) 0.6953(2) 0.9556(2) 0.0438 1.0000 Uani . . . . . .
C18 C 0.61958(13) 0.7480(3) 0.9731(3) 0.0659 1.0000 Uani . . . . . .
C19 C 0.55801(8) 0.76105(18) 0.75233(17) 0.0301 1.0000 Uani . . . . . .
C20 C 0.54949(9) 0.82725(19) 0.69827(18) 0.0333 1.0000 Uani . . . . . .
N21 N 0.57858(7) 0.82397(14) 0.64432(13) 0.0270 1.0000 Uani . . . . . .
C22 C 0.57281(8) 0.88457(17) 0.57497(16) 0.0267 1.0000 Uani . . . . . .
C23 C 0.55259(8) 0.85527(18) 0.49369(17) 0.0305 1.0000 Uani . . . . . .
C24 C 0.54406(10) 0.9175(2) 0.42921(18) 0.0375 1.0000 Uani . . . . . .
C25 C 0.55457(11) 1.0053(2) 0.44409(19) 0.0416 1.0000 Uani . . . . . .
C26 C 0.57463(10) 1.03243(19) 0.52408(18) 0.0379 1.0000 Uani . . . . . .
C27 C 0.58447(9) 0.97301(18) 0.59061(17) 0.0303 1.0000 Uani . . . . . .
C28 C 0.60726(10) 1.00651(19) 0.67712(18) 0.0355 1.0000 Uani . . . . . .
C29 C 0.57879(13) 1.0740(3) 0.7097(2) 0.0581 1.0000 Uani . . . . . .
C30 C 0.65178(11) 1.0454(2) 0.6756(2) 0.0477 1.0000 Uani . . . . . .
C31 C 0.53759(10) 0.7605(2) 0.47643(19) 0.0392 1.0000 Uani . . . . . .
C32 C 0.53897(14) 0.7290(3) 0.3879(2) 0.0592 1.0000 Uani . . . . . .
C33 C 0.49228(11) 0.7479(3) 0.4925(3) 0.0548 1.0000 Uani . . . . . .
C34 C 0.69521(8) 0.80989(16) 0.61408(15) 0.0246 1.0000 Uani . . . . . .
N35 N 0.72790(7) 0.82712(15) 0.68099(13) 0.0288 1.0000 Uani . . . . . .
C36 C 0.72776(9) 0.7958(2) 0.76690(16) 0.0339 1.0000 Uani . . . . . .
C37 C 0.76895(11) 0.7440(3) 0.80523(19) 0.0474 1.0000 Uani . . . . . .
C38 C 0.71900(11) 0.8730(2) 0.82074(19) 0.0446 1.0000 Uani . . . . . .
C39 C 0.75781(9) 0.8850(2) 0.65870(18) 0.0353 1.0000 Uani . . . . . .
C40 C 0.79999(11) 0.9124(3) 0.7149(2) 0.0521 1.0000 Uani . . . . . .
C41 C 0.74268(9) 0.90486(19) 0.57707(18) 0.0337 1.0000 Uani . . . . . .
N42 N 0.70397(7) 0.85885(15) 0.55006(13) 0.0276 1.0000 Uani . . . . . .
C43 C 0.67539(9) 0.86037(19) 0.46514(16) 0.0326 1.0000 Uani . . . . . .
C44 C 0.69425(12) 0.8041(2) 0.4052(2) 0.0489 1.0000 Uani . . . . . .
C45 C 0.66397(12) 0.9537(2) 0.4337(2) 0.0477 1.0000 Uani . . . . . .
C46 C 0.76359(12) 0.9623(2) 0.5225(2) 0.0524 1.0000 Uani . . . . . .
H91 H 0.6396 0.5509 0.9700 0.0388 1.0000 Uiso R . . . . .
H101 H 0.6103 0.4215 0.9058 0.0437 1.0000 Uiso R . . . . .
H111 H 0.5779 0.4205 0.7641 0.0442 1.0000 Uiso R . . . . .
H131 H 0.5668 0.6039 0.6246 0.0515 1.0000 Uiso R . . . . .
H142 H 0.5681 0.4805 0.5438 0.1015 1.0000 Uiso R . . . . .
H141 H 0.6113 0.4791 0.6124 0.1019 1.0000 Uiso R . . . . .
H143 H 0.5730 0.4172 0.6220 0.1021 1.0000 Uiso R . . . . .
H151 H 0.4997 0.5375 0.5807 0.0869 1.0000 Uiso R . . . . .
H153 H 0.5020 0.5846 0.6657 0.0871 1.0000 Uiso R . . . . .
H152 H 0.5072 0.4806 0.6638 0.0872 1.0000 Uiso R . . . . .
H161 H 0.6441 0.7570 0.8673 0.0394 1.0000 Uiso R . . . . .
H172 H 0.7053 0.7497 0.9771 0.0658 1.0000 Uiso R . . . . .
H171 H 0.6925 0.6536 1.0007 0.0658 1.0000 Uiso R . . . . .
H173 H 0.7069 0.6695 0.9164 0.0659 1.0000 Uiso R . . . . .
H181 H 0.6331 0.8012 0.9997 0.0973 1.0000 Uiso R . . . . .
H183 H 0.6188 0.7039 1.0157 0.0982 1.0000 Uiso R . . . . .
H182 H 0.5903 0.7621 0.9448 0.0981 1.0000 Uiso R . . . . .
H191 H 0.5434 0.7475 0.7938 0.0366 1.0000 Uiso R . . . . .
H201 H 0.5279 0.8698 0.6947 0.0401 1.0000 Uiso R . . . . .
H241 H 0.5305 0.8984 0.3755 0.0453 1.0000 Uiso R . . . . .
H251 H 0.5482 1.0462 0.4004 0.0498 1.0000 Uiso R . . . . .
H261 H 0.5821 1.0923 0.5331 0.0454 1.0000 Uiso R . . . . .
H281 H 0.6117 0.9566 0.7157 0.0429 1.0000 Uiso R . . . . .
H291 H 0.5930 1.0934 0.7647 0.0872 1.0000 Uiso R . . . . .
H292 H 0.5745 1.1246 0.6738 0.0879 1.0000 Uiso R . . . . .
H293 H 0.5510 1.0491 0.7116 0.0878 1.0000 Uiso R . . . . .
H301 H 0.6668 1.0630 0.7310 0.0717 1.0000 Uiso R . . . . .
H302 H 0.6497 1.0969 0.6419 0.0719 1.0000 Uiso R . . . . .
H303 H 0.6704 1.0028 0.6551 0.0712 1.0000 Uiso R . . . . .
H311 H 0.5573 0.7231 0.5158 0.0466 1.0000 Uiso R . . . . .
H321 H 0.5338 0.6663 0.3842 0.0899 1.0000 Uiso R . . . . .
H322 H 0.5669 0.7416 0.3764 0.0901 1.0000 Uiso R . . . . .
H323 H 0.5165 0.7582 0.3473 0.0897 1.0000 Uiso R . . . . .
H331 H 0.4836 0.6867 0.4838 0.0827 1.0000 Uiso R . . . . .
H332 H 0.4920 0.7656 0.5488 0.0830 1.0000 Uiso R . . . . .
H333 H 0.4720 0.7849 0.4544 0.0824 1.0000 Uiso R . . . . .
H361 H 0.7035 0.7553 0.7622 0.0409 1.0000 Uiso R . . . . .
H371 H 0.7649 0.7135 0.8547 0.0714 1.0000 Uiso R . . . . .
H372 H 0.7940 0.7831 0.8197 0.0710 1.0000 Uiso R . . . . .
H373 H 0.7749 0.7009 0.7660 0.0719 1.0000 Uiso R . . . . .
H381 H 0.7174 0.8521 0.8757 0.0668 1.0000 Uiso R . . . . .
H382 H 0.7419 0.9161 0.8285 0.0664 1.0000 Uiso R . . . . .
H383 H 0.6919 0.9014 0.7961 0.0668 1.0000 Uiso R . . . . .
H402 H 0.8098 0.9660 0.6922 0.0798 1.0000 Uiso R . . . . .
H401 H 0.7967 0.9241 0.7714 0.0798 1.0000 Uiso R . . . . .
H403 H 0.8219 0.8672 0.7170 0.0801 1.0000 Uiso R . . . . .
H431 H 0.6486 0.8321 0.4722 0.0382 1.0000 Uiso R . . . . .
H441 H 0.6741 0.8012 0.3513 0.0735 1.0000 Uiso R . . . . .
H442 H 0.7206 0.8314 0.3971 0.0741 1.0000 Uiso R . . . . .
H443 H 0.7010 0.7453 0.4279 0.0736 1.0000 Uiso R . . . . .
H452 H 0.6383 0.9517 0.3871 0.0725 1.0000 Uiso R . . . . .
H451 H 0.6883 0.9790 0.4141 0.0727 1.0000 Uiso R . . . . .
H453 H 0.6576 0.9895 0.4785 0.0729 1.0000 Uiso R . . . . .
H462 H 0.7640 0.9324 0.4709 0.0798 1.0000 Uiso R . . . . .
H461 H 0.7475 1.0172 0.5104 0.0795 1.0000 Uiso R . . . . .
H463 H 0.7927 0.9754 0.5520 0.0799 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ge 0.1547 1.8001 16.0816 2.8509 6.3747 0.2516 3.7068 11.4468 3.6830 54.7625
2.1313 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 . Ge1 . B5 . 101.66(8) yes
Cl2 . Ge1 . C34 . 94.75(7) yes
B5 . Ge1 . C34 . 99.46(10) yes
Ge1 . B5 . N6 . 134.72(19) yes
Ge1 . B5 . N21 . 120.58(18) yes
N6 . B5 . N21 . 103.2(2) yes
B5 . N6 . C7 . 133.7(2) yes
B5 . N6 . C19 . 108.4(2) yes
C7 . N6 . C19 . 117.0(2) yes
N6 . C7 . C8 . 119.2(2) yes
N6 . C7 . C12 . 119.5(2) yes
C8 . C7 . C12 . 121.0(2) yes
C7 . C8 . C9 . 118.4(2) yes
C7 . C8 . C16 . 122.2(2) yes
C9 . C8 . C16 . 119.4(2) yes
C8 . C9 . C10 . 121.4(2) yes
C8 . C9 . H91 . 119.4 no
C10 . C9 . H91 . 119.3 no
C9 . C10 . C11 . 119.4(3) yes
C9 . C10 . H101 . 120.8 no
C11 . C10 . H101 . 119.8 no
C10 . C11 . C12 . 121.4(3) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 119.0 no
C7 . C12 . C11 . 118.2(2) yes
C7 . C12 . C13 . 122.1(2) yes
C11 . C12 . C13 . 119.7(3) yes
C12 . C13 . C14 . 111.7(3) yes
C12 . C13 . C15 . 111.0(3) yes
C14 . C13 . C15 . 110.6(3) yes
C12 . C13 . H131 . 108.2 no
C14 . C13 . H131 . 108.5 no
C15 . C13 . H131 . 106.7 no
C13 . C14 . H142 . 108.7 no
C13 . C14 . H141 . 110.7 no
H142 . C14 . H141 . 109.3 no
C13 . C14 . H143 . 109.9 no
H142 . C14 . H143 . 109.2 no
H141 . C14 . H143 . 109.0 no
C13 . C15 . H151 . 108.9 no
C13 . C15 . H153 . 109.6 no
H151 . C15 . H153 . 107.9 no
C13 . C15 . H152 . 109.6 no
H151 . C15 . H152 . 110.0 no
H153 . C15 . H152 . 110.7 no
C8 . C16 . C17 . 111.4(2) yes
C8 . C16 . C18 . 111.9(3) yes
C17 . C16 . C18 . 109.2(3) yes
C8 . C16 . H161 . 107.8 no
C17 . C16 . H161 . 108.7 no
C18 . C16 . H161 . 107.7 no
C16 . C17 . H172 . 110.1 no
C16 . C17 . H171 . 109.4 no
H172 . C17 . H171 . 110.5 no
C16 . C17 . H173 . 108.7 no
H172 . C17 . H173 . 110.0 no
H171 . C17 . H173 . 108.0 no
C16 . C18 . H181 . 110.8 no
C16 . C18 . H183 . 109.4 no
H181 . C18 . H183 . 109.4 no
C16 . C18 . H182 . 110.2 no
H181 . C18 . H182 . 108.1 no
H183 . C18 . H182 . 108.9 no
N6 . C19 . C20 . 110.1(2) yes
N6 . C19 . H191 . 123.2 no
C20 . C19 . H191 . 126.7 no
C19 . C20 . N21 . 109.1(2) yes
C19 . C20 . H201 . 127.1 no
N21 . C20 . H201 . 123.8 no
C20 . N21 . B5 . 109.3(2) yes
C20 . N21 . C22 . 119.0(2) yes
B5 . N21 . C22 . 131.5(2) yes
N21 . C22 . C23 . 119.4(2) yes
N21 . C22 . C27 . 119.1(2) yes
C23 . C22 . C27 . 121.3(2) yes
C22 . C23 . C24 . 117.9(3) yes
C22 . C23 . C31 . 122.0(2) yes
C24 . C23 . C31 . 120.0(2) yes
C23 . C24 . C25 . 121.4(3) yes
C23 . C24 . H241 . 118.1 no
C25 . C24 . H241 . 120.5 no
C24 . C25 . C26 . 119.7(3) yes
C24 . C25 . H251 . 120.3 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C27 . 121.4(3) yes
C25 . C26 . H261 . 118.8 no
C27 . C26 . H261 . 119.8 no
C22 . C27 . C26 . 118.3(2) yes
C22 . C27 . C28 . 122.7(2) yes
C26 . C27 . C28 . 119.0(2) yes
C27 . C28 . C29 . 110.7(2) yes
C27 . C28 . C30 . 111.0(2) yes
C29 . C28 . C30 . 111.1(3) yes
C27 . C28 . H281 . 108.1 no
C29 . C28 . H281 . 107.7 no
C30 . C28 . H281 . 108.1 no
C28 . C29 . H291 . 110.0 no
C28 . C29 . H292 . 109.7 no
H291 . C29 . H292 . 107.5 no
C28 . C29 . H293 . 111.0 no
H291 . C29 . H293 . 109.3 no
H292 . C29 . H293 . 109.3 no
C28 . C30 . H301 . 110.7 no
C28 . C30 . H302 . 112.4 no
H301 . C30 . H302 . 105.9 no
C28 . C30 . H303 . 111.9 no
H301 . C30 . H303 . 107.4 no
H302 . C30 . H303 . 108.3 no
C23 . C31 . C32 . 113.3(3) yes
C23 . C31 . C33 . 110.6(3) yes
C32 . C31 . C33 . 110.5(3) yes
C23 . C31 . H311 . 107.6 no
C32 . C31 . H311 . 107.1 no
C33 . C31 . H311 . 107.5 no
C31 . C32 . H321 . 109.0 no
C31 . C32 . H322 . 110.0 no
H321 . C32 . H322 . 109.6 no
C31 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 108.8 no
H322 . C32 . H323 . 109.9 no
C31 . C33 . H331 . 109.9 no
C31 . C33 . H332 . 110.0 no
H331 . C33 . H332 . 110.1 no
C31 . C33 . H333 . 109.2 no
H331 . C33 . H333 . 109.6 no
H332 . C33 . H333 . 108.1 no
Ge1 . C34 . N35 . 132.52(19) yes
Ge1 . C34 . N42 . 120.04(17) yes
N35 . C34 . N42 . 105.5(2) yes
C34 . N35 . C36 . 122.7(2) yes
C34 . N35 . C39 . 110.5(2) yes
C36 . N35 . C39 . 126.5(2) yes
N35 . C36 . C37 . 111.7(2) yes
N35 . C36 . C38 . 109.8(2) yes
C37 . C36 . C38 . 113.9(2) yes
N35 . C36 . H361 . 107.4 no
C37 . C36 . H361 . 106.8 no
C38 . C36 . H361 . 106.8 no
C36 . C37 . H371 . 109.2 no
C36 . C37 . H372 . 110.8 no
H371 . C37 . H372 . 109.9 no
C36 . C37 . H373 . 110.5 no
H371 . C37 . H373 . 108.4 no
H372 . C37 . H373 . 107.9 no
C36 . C38 . H381 . 109.7 no
C36 . C38 . H382 . 111.7 no
H381 . C38 . H382 . 107.2 no
C36 . C38 . H383 . 111.1 no
H381 . C38 . H383 . 108.1 no
H382 . C38 . H383 . 108.8 no
N35 . C39 . C40 . 125.1(3) yes
N35 . C39 . C41 . 106.8(2) yes
C40 . C39 . C41 . 127.9(3) yes
C39 . C40 . H402 . 108.3 no
C39 . C40 . H401 . 111.4 no
H402 . C40 . H401 . 108.8 no
C39 . C40 . H403 . 110.8 no
H402 . C40 . H403 . 108.6 no
H401 . C40 . H403 . 109.0 no
C39 . C41 . N42 . 107.1(2) yes
C39 . C41 . C46 . 127.8(3) yes
N42 . C41 . C46 . 125.1(3) yes
C41 . N42 . C34 . 110.2(2) yes
C41 . N42 . C43 . 126.8(2) yes
C34 . N42 . C43 . 123.0(2) yes
N42 . C43 . C44 . 110.6(2) yes
N42 . C43 . C45 . 112.3(2) yes
C44 . C43 . C45 . 113.8(3) yes
N42 . C43 . H431 . 104.2 no
C44 . C43 . H431 . 107.7 no
C45 . C43 . H431 . 107.6 no
C43 . C44 . H441 . 109.9 no
C43 . C44 . H442 . 108.8 no
H441 . C44 . H442 . 107.8 no
C43 . C44 . H443 . 110.7 no
H441 . C44 . H443 . 110.5 no
H442 . C44 . H443 . 109.0 no
C43 . C45 . H452 . 109.0 no
C43 . C45 . H451 . 109.4 no
H452 . C45 . H451 . 109.4 no
C43 . C45 . H453 . 110.0 no
H452 . C45 . H453 . 109.2 no
H451 . C45 . H453 . 109.8 no
C41 . C46 . H462 . 110.0 no
C41 . C46 . H461 . 109.8 no
H462 . C46 . H461 . 109.6 no
C41 . C46 . H463 . 108.8 no
H462 . C46 . H463 . 109.7 no
H461 . C46 . H463 . 108.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ge1 . Cl2 . 2.3383(7) yes
Ge1 . B5 . 2.111(3) yes
Ge1 . C34 . 2.084(2) yes
B5 . N6 . 1.453(3) yes
B5 . N21 . 1.440(3) yes
N6 . C7 . 1.443(3) yes
N6 . C19 . 1.406(3) yes
C7 . C8 . 1.404(3) yes
C7 . C12 . 1.399(4) yes
C8 . C9 . 1.391(4) yes
C8 . C16 . 1.515(4) yes
C9 . C10 . 1.378(4) yes
C9 . H91 . 0.942 no
C10 . C11 . 1.384(4) yes
C10 . H101 . 0.933 no
C11 . C12 . 1.393(4) yes
C11 . H111 . 0.937 no
C12 . C13 . 1.522(4) yes
C13 . C14 . 1.526(5) yes
C13 . C15 . 1.528(5) yes
C13 . H131 . 0.973 no
C14 . H142 . 0.961 no
C14 . H141 . 0.950 no
C14 . H143 . 0.972 no
C15 . H151 . 0.957 no
C15 . H153 . 0.957 no
C15 . H152 . 0.972 no
C16 . C17 . 1.524(4) yes
C16 . C18 . 1.528(4) yes
C16 . H161 . 0.979 no
C17 . H172 . 0.959 no
C17 . H171 . 0.966 no
C17 . H173 . 0.965 no
C18 . H181 . 0.969 no
C18 . H183 . 0.969 no
C18 . H182 . 0.961 no
C19 . C20 . 1.323(4) yes
C19 . H191 . 0.924 no
C20 . N21 . 1.408(3) yes
C20 . H201 . 0.931 no
N21 . C22 . 1.437(3) yes
C22 . C23 . 1.409(4) yes
C22 . C27 . 1.398(4) yes
C23 . C24 . 1.394(4) yes
C23 . C31 . 1.519(4) yes
C24 . C25 . 1.379(4) yes
C24 . H241 . 0.931 no
C25 . C26 . 1.380(4) yes
C25 . H251 . 0.933 no
C26 . C27 . 1.392(4) yes
C26 . H261 . 0.941 no
C27 . C28 . 1.521(4) yes
C28 . C29 . 1.533(4) yes
C28 . C30 . 1.528(4) yes
C28 . H281 . 0.973 no
C29 . H291 . 0.955 no
C29 . H292 . 0.956 no
C29 . H293 . 0.961 no
C30 . H301 . 0.959 no
C30 . H302 . 0.950 no
C30 . H303 . 0.980 no
C31 . C32 . 1.533(5) yes
C31 . C33 . 1.522(5) yes
C31 . H311 . 0.970 no
C32 . H321 . 0.964 no
C32 . H322 . 0.959 no
C32 . H323 . 0.963 no
C33 . H331 . 0.970 no
C33 . H332 . 0.959 no
C33 . H333 . 0.965 no
C34 . N35 . 1.349(3) yes
C34 . N42 . 1.360(3) yes
N35 . C36 . 1.482(3) yes
N35 . C39 . 1.395(3) yes
C36 . C37 . 1.527(4) yes
C36 . C38 . 1.526(4) yes
C36 . H361 . 0.970 no
C37 . H371 . 0.964 no
C37 . H372 . 0.974 no
C37 . H373 . 0.962 no
C38 . H381 . 0.964 no
C38 . H382 . 0.961 no
C38 . H383 . 0.960 no
C39 . C40 . 1.496(4) yes
C39 . C41 . 1.345(4) yes
C40 . H402 . 0.972 no
C40 . H401 . 0.968 no
C40 . H403 . 0.970 no
C41 . N42 . 1.390(3) yes
C41 . C46 . 1.500(4) yes
N42 . C43 . 1.475(3) yes
C43 . C44 . 1.517(4) yes
C43 . C45 . 1.520(4) yes
C43 . H431 . 0.976 no
C44 . H441 . 0.964 no
C44 . H442 . 0.963 no
C44 . H443 . 0.970 no
C45 . H452 . 0.980 no
C45 . H451 . 0.974 no
C45 . H453 . 0.966 no
C46 . H462 . 0.960 no
C46 . H461 . 0.971 no
C46 . H463 . 0.958 no
