#------------------------------------------------------------------------------
#$Date: 2019-07-08 10:22:55 +0300 (Mon, 08 Jul 2019) $
#$Revision: 216813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552004.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_1552004
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_moiety         'C26 H36 B N2, C7 H8, 0.5(Ge2 K2)'
_chemical_formula_sum            'C33 H44 B Ge K N2'
_chemical_formula_weight         591.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.718(5)
_cell_length_b                   18.519(4)
_cell_length_c                   14.938(3)
_cell_measurement_reflns_used    8067
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     7008(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14546
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.443
_diffrn_reflns_theta_min         5.206
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
The unit cell contains 4 toluene molecules which have 
been treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7933
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0846P)²+9.3203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5286
_reflns_number_total             7933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2597-s5.cif
_cod_data_source_block           arnab018
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1552004
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_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 0.74255(3) 0.20826(4) 0.43599(5) 0.03154(18) Uani 0.5 1 d . . P A -1
Ge2 Ge 0.79070(2) 0.24953(3) 0.56347(4) 0.02806(17) Uani 0.5 1 d . . P B -2
B1A B 0.6720(3) 0.3347(4) 0.4868(5) 0.0228(11) Uani 0.5 1 d . U P C -2
N1A N 0.6710(5) 0.4122(5) 0.4678(8) 0.0272(4) Uani 0.5 1 d . U P C -2
C13A C 0.6367(10) 0.4468(15) 0.5050(17) 0.027(3) Uani 0.5 1 d . U P C -2
H13A H 0.6282 0.4967 0.4985 0.032 Uiso 0.5 1 calc R U P C -2
C14A C 0.6177(7) 0.4005(15) 0.5505(16) 0.026(2) Uani 0.5 1 d . U P C -2
H14A H 0.5953 0.4127 0.5866 0.031 Uiso 0.5 1 calc R U P C -2
N2A N 0.6342(8) 0.3304(10) 0.5397(12) 0.0194(18) Uani 0.5 1 d . U P C -2
B1B B 0.6867(3) 0.3505(4) 0.5267(5) 0.0228(11) Uani 0.5 1 d . U P C -1
N1B N 0.6743(5) 0.4201(5) 0.4776(8) 0.0272(4) Uani 0.5 1 d . U P C -1
C13B C 0.6269(10) 0.4491(15) 0.4864(17) 0.027(3) Uani 0.5 1 d . U P C -1
H13B H 0.6123 0.4948 0.4635 0.032 Uiso 0.5 1 calc R U P C -1
C14B C 0.6053(7) 0.3999(15) 0.5339(16) 0.026(2) Uani 0.5 1 d . U P C -1
H14B H 0.5727 0.4041 0.5463 0.031 Uiso 0.5 1 calc R U P C -1
N2B N 0.6424(8) 0.3412(10) 0.5604(12) 0.0194(18) Uani 0.5 1 d . U P C -1
C1 C 0.69901(11) 0.45181(15) 0.4149(2) 0.0273(4) Uani 1 1 d . U . . .
C2 C 0.67970(12) 0.44255(16) 0.3167(2) 0.0299(7) Uani 1 1 d . . . . .
C3 C 0.70586(13) 0.47733(17) 0.2609(2) 0.0322(7) Uani 1 1 d . . . . .
H3 H 0.6918 0.4729 0.1906 0.039 Uiso 1 1 calc R U . . .
C4 C 0.75049(12) 0.51902(16) 0.3024(2) 0.0296(7) Uani 1 1 d . . . . .
H4 H 0.7673 0.5464 0.2617 0.036 Uiso 1 1 calc R U . . .
C5 C 0.76916(12) 0.52743(16) 0.3993(2) 0.0291(6) Uani 1 1 d . . . . .
H5 H 0.7985 0.5623 0.4277 0.035 Uiso 1 1 calc R U . . .
C6 C 0.74353(12) 0.49461(15) 0.4572(2) 0.0270(6) Uani 1 1 d . . . . .
C7 C 0.63073(15) 0.3974(2) 0.2692(3) 0.0591(8) Uani 1 1 d . U . . .
H7 H 0.6241 0.3665 0.3192 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6376(2) 0.3480(3) 0.1953(4) 0.0781(10) Uani 1 1 d . U . . .
H8A H 0.6094 0.3118 0.1793 0.117 Uiso 1 1 calc R U . . .
H8B H 0.6719 0.3237 0.2191 0.117 Uiso 1 1 calc R U . . .
H8C H 0.6361 0.3760 0.1387 0.117 Uiso 1 1 calc R U . . .
C9 C 0.58387(17) 0.4433(2) 0.2301(4) 0.0715(10) Uani 1 1 d . U . . .
H9A H 0.5892 0.4748 0.1811 0.107 Uiso 1 1 calc R U . . .
H9B H 0.5785 0.4730 0.2805 0.107 Uiso 1 1 calc R U . . .
H9C H 0.5528 0.4128 0.2025 0.107 Uiso 1 1 calc R U . . .
C10 C 0.76340(13) 0.50919(19) 0.5626(2) 0.0356(7) Uani 1 1 d . . . . .
H10 H 0.7411 0.4808 0.5924 0.043 Uiso 1 1 calc R U . . .
C11 C 0.82074(16) 0.4843(3) 0.6066(3) 0.0689(14) Uani 1 1 d . . . . .
H11A H 0.8420 0.5025 0.5687 0.103 Uiso 1 1 calc R U . . .
H11B H 0.8220 0.4314 0.6081 0.103 Uiso 1 1 calc R U . . .
H11C H 0.8348 0.5032 0.6710 0.103 Uiso 1 1 calc R U . . .
C12 C 0.75675(19) 0.5886(2) 0.5812(2) 0.0534(10) Uani 1 1 d . . . . .
H12A H 0.7786 0.6177 0.5533 0.080 Uiso 1 1 calc R U . . .
H12B H 0.7677 0.5972 0.6495 0.080 Uiso 1 1 calc R U . . .
H12C H 0.7196 0.6023 0.5530 0.080 Uiso 1 1 calc R U . . .
C15 C 0.62320(12) 0.27257(16) 0.5898(2) 0.0285(6) Uani 1 1 d . . . . .
C16 C 0.58973(12) 0.22178(18) 0.5282(2) 0.0324(7) Uani 1 1 d . . . . .
C17 C 0.57664(13) 0.15933(18) 0.5678(2) 0.0362(7) Uani 1 1 d . . . . .
H17 H 0.5520 0.1236 0.5260 0.043 Uiso 1 1 calc R U . . .
C18 C 0.59553(13) 0.14683(18) 0.6641(2) 0.0371(8) Uani 1 1 d . . . . .
H18 H 0.5828 0.1040 0.6913 0.045 Uiso 1 1 calc R U . . .
C19 C 0.62735(13) 0.19736(17) 0.7234(2) 0.0320(7) Uani 1 1 d . . . . .
H19 H 0.6370 0.1909 0.7933 0.038 Uiso 1 1 calc R U . . .
C20 C 0.64173(12) 0.26148(16) 0.6873(2) 0.0296(7) Uani 1 1 d . . . . .
C21 C 0.67653(13) 0.31585(17) 0.7551(2) 0.0337(7) Uani 1 1 d . . . . .
H21 H 0.6854 0.3547 0.7162 0.040 Uiso 1 1 calc R U . . .
C22 C 0.72789(17) 0.2834(2) 0.8157(4) 0.0779(16) Uani 1 1 d . . . . .
H22A H 0.7207 0.2462 0.8566 0.117 Uiso 1 1 calc R U . . .
H22B H 0.7500 0.3212 0.8546 0.117 Uiso 1 1 calc R U . . .
H22C H 0.7463 0.2616 0.7752 0.117 Uiso 1 1 calc R U . . .
C23 C 0.64704(16) 0.3510(2) 0.8146(3) 0.0524(10) Uani 1 1 d . . . . .
H23A H 0.6138 0.3712 0.7734 0.079 Uiso 1 1 calc R U . . .
H23B H 0.6687 0.3897 0.8526 0.079 Uiso 1 1 calc R U . . .
H23C H 0.6395 0.3148 0.8565 0.079 Uiso 1 1 calc R U . . .
C24 C 0.56708(14) 0.2349(2) 0.4224(2) 0.0414(8) Uani 1 1 d . . . . .
H24 H 0.5905 0.2707 0.4050 0.050 Uiso 1 1 calc R U . . .
C25 C 0.5656(3) 0.1681(3) 0.3645(3) 0.115(3) Uani 1 1 d . . . . .
H25A H 0.5999 0.1437 0.3869 0.172 Uiso 1 1 calc R U . . .
H25B H 0.5580 0.1814 0.2980 0.172 Uiso 1 1 calc R U . . .
H25C H 0.5381 0.1355 0.3709 0.172 Uiso 1 1 calc R U . . .
C26 C 0.51272(16) 0.2680(3) 0.3981(3) 0.0613(12) Uani 1 1 d . . . . .
H26A H 0.4889 0.2344 0.4150 0.092 Uiso 1 1 calc R U . . .
H26B H 0.4993 0.2780 0.3302 0.092 Uiso 1 1 calc R U . . .
H26C H 0.5147 0.3132 0.4332 0.092 Uiso 1 1 calc R U . . .
C27 C 0.57215(14) 0.0889(2) -0.0273(2) 0.0418(8) Uani 1 1 d . . . . .
C28 C 0.57038(15) 0.0546(2) 0.0540(3) 0.0465(9) Uani 1 1 d . . . . .
H28 H 0.5507 0.0112 0.0489 0.056 Uiso 1 1 calc R U . . .
C29 C 0.59648(17) 0.0820(2) 0.1419(3) 0.0556(10) Uani 1 1 d . . . . .
H29 H 0.5943 0.0576 0.1965 0.067 Uiso 1 1 calc R U . . .
C30 C 0.62573(16) 0.1444(2) 0.1516(3) 0.0584(11) Uani 1 1 d . . . . .
H30 H 0.6441 0.1631 0.2124 0.070 Uiso 1 1 calc R U . . .
C31 C 0.62780(16) 0.1792(2) 0.0714(3) 0.0565(10) Uani 1 1 d . . . . .
H31 H 0.6475 0.2226 0.0771 0.068 Uiso 1 1 calc R U . . .
C32 C 0.60179(16) 0.1520(2) -0.0166(3) 0.0521(10) Uani 1 1 d . . . . .
H32 H 0.6040 0.1766 -0.0710 0.063 Uiso 1 1 calc R U . . .
C33 C 0.54371(17) 0.0592(3) -0.1235(3) 0.0634(12) Uani 1 1 d . . . . .
H33A H 0.5147 0.0916 -0.1562 0.095 Uiso 1 1 calc R U . . .
H33B H 0.5296 0.0113 -0.1173 0.095 Uiso 1 1 calc R U . . .
H33C H 0.5683 0.0554 -0.1599 0.095 Uiso 1 1 calc R U . . .
K1 K 0.70426(3) 0.13747(4) 0.61644(5) 0.0397(2) Uani 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 0.0033 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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1A B1A N2A 100.6(10) . .
C13A N1A C1 120.8(14) . .
C13A N1A B1A 110.7(15) . .
C1 N1A B1A 128.5(9) . .
C14A C13A N1A 109(2) . .
C14A C13A H13A 125.4 . .
N1A C13A H13A 125.4 . .
C13A C14A N2A 111(2) . .
C13A C14A H14A 124.3 . .
N2A C14A H14A 124.3 . .
C15 N2A C14A 122(2) . .
C15 N2A B1A 129.0(15) . .
C14A N2A B1A 108.0(18) . .
N2B B1B N1B 101.6(11) . .
C13B N1B C1 121.0(14) . .
C13B N1B B1B 110.6(14) . .
C1 N1B B1B 127.6(9) . .
C14B C13B N1B 109.1(18) . .
C14B C13B H13B 125.5 . .
N1B C13B H13B 125.5 . .
C13B C14B N2B 106.0(19) . .
C13B C14B H14B 127.0 . .
N2B C14B H14B 127.0 . .
B1B N2B C14B 112.7(18) . .
B1B N2B C15 127.3(15) . .
C14B N2B C15 117.0(19) . .
C6 C1 C2 121.2(3) . .
C6 C1 N1B 116.0(4) . .
C2 C1 N1B 122.8(4) . .
C6 C1 N1A 123.5(4) . .
C2 C1 N1A 115.2(4) . .
C6 C1 K1 75.58(16) . 7_656
C2 C1 K1 80.25(17) . 7_656
N1B C1 K1 116.2(5) . 7_656
N1A C1 K1 113.3(5) . 7_656
C1 C2 C3 118.6(3) . .
C1 C2 C7 122.0(3) . .
C3 C2 C7 119.5(3) . .
C1 C2 K1 74.91(17) . 7_656
C3 C2 K1 77.76(18) . 7_656
C7 C2 K1 118.7(2) . 7_656
C4 C3 C2 120.6(3) . .
C4 C3 K1 74.93(18) . 7_656
C2 C3 K1 77.65(18) . 7_656
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
K1 C3 H3 119.7 7_656 .
C5 C4 C3 120.2(3) . .
C5 C4 K1 74.94(17) . 7_656
C3 C4 K1 80.47(18) . 7_656
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
K1 C4 H4 119.8 7_656 .
C4 C5 C6 120.9(3) . .
C4 C5 K1 80.09(18) . 7_656
C6 C5 K1 78.01(17) . 7_656
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
K1 C5 H5 119.3 7_656 .
C5 C6 C1 118.6(3) . .
C5 C6 C10 119.0(3) . .
C1 C6 C10 122.4(3) . .
C5 C6 K1 76.46(17) . 7_656
C1 C6 K1 79.15(17) . 7_656
C10 C6 K1 116.65(19) . 7_656
C9 C7 C8 110.5(4) . .
C9 C7 C2 111.3(3) . .
C8 C7 C2 113.0(3) . .
C9 C7 H7 107.2 . .
C8 C7 H7 107.2 . .
C2 C7 H7 107.2 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C12 109.9(3) . .
C6 C10 C11 111.3(3) . .
C12 C10 C11 111.8(4) . .
C6 C10 H10 107.9 . .
C12 C10 H10 107.9 . .
C11 C10 H10 107.9 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2A C15 C20 127.5(5) . .
N2A C15 C16 111.1(5) . .
C20 C15 C16 121.4(3) . .
C20 C15 N2B 113.1(6) . .
C16 C15 N2B 125.5(6) . .
N2A C15 K1 114.4(9) . .
C20 C15 K1 75.96(17) . .
C16 C15 K1 80.04(18) . .
N2B C15 K1 114.5(9) . .
C17 C16 C15 117.8(3) . .
C17 C16 C24 120.2(3) . .
C15 C16 C24 121.9(3) . .
C17 C16 K1 76.38(19) . .
C15 C16 K1 75.05(17) . .
C24 C16 K1 120.1(2) . .
C18 C17 C16 121.5(3) . .
C18 C17 K1 74.9(2) . .
C16 C17 K1 79.22(19) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
K1 C17 H17 119.2 . .
C19 C18 C17 120.0(3) . .
C19 C18 K1 76.26(19) . .
C17 C18 K1 80.5(2) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
K1 C18 H18 119.8 . .
C18 C19 C20 120.9(3) . .
C18 C19 K1 78.78(19) . .
C20 C19 K1 78.64(17) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
K1 C19 H19 119.4 . .
C15 C20 C19 118.3(3) . .
C15 C20 C21 122.5(3) . .
C19 C20 C21 119.2(3) . .
C15 C20 K1 79.07(17) . .
C19 C20 K1 75.92(18) . .
C21 C20 K1 114.94(19) . .
C22 C21 C23 111.4(4) . .
C22 C21 C20 112.5(3) . .
C23 C21 C20 110.8(3) . .
C22 C21 H21 107.3 . .
C23 C21 H21 107.3 . .
C20 C21 H21 107.3 . .
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 . .
C25 C24 C26 110.4(4) . .
C25 C24 C16 113.2(3) . .
C26 C24 C16 110.5(3) . .
C25 C24 H24 107.5 . .
C26 C24 H24 107.5 . .
C16 C24 H24 107.5 . .
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 C32 117.5(3) . .
C28 C27 C33 121.6(4) . .
C32 C27 C33 120.9(4) . .
C29 C28 C27 121.4(4) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C30 120.7(4) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C29 C30 C31 118.7(4) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C32 C31 C30 120.9(4) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C31 C32 C27 120.9(4) . .
C31 C32 H32 119.5 . .
C27 C32 H32 119.5 . .
C27 C33 H33A 109.5 . .
C27 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C27 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C5 K1 C19 124.84(8) 7_656 .
C5 K1 C6 25.53(7) 7_656 7_656
C19 K1 C6 150.16(8) . 7_656
C5 K1 C18 108.02(8) 7_656 .
C19 K1 C18 24.96(8) . .
C6 K1 C18 130.24(8) 7_656 .
C5 K1 C20 150.26(8) 7_656 .
C19 K1 C20 25.44(8) . .
C6 K1 C20 174.56(8) 7_656 .
C18 K1 C20 44.39(8) . .
C5 K1 C4 24.97(8) 7_656 7_656
C19 K1 C4 110.48(8) . 7_656
C6 K1 C4 44.41(7) 7_656 7_656
C18 K1 C4 102.88(8) . 7_656
C20 K1 C4 133.71(8) . 7_656
C5 K1 C1 44.32(8) 7_656 7_656
C19 K1 C1 158.17(8) . 7_656
C6 K1 C1 25.27(8) 7_656 7_656
C18 K1 C1 152.12(8) . 7_656
C20 K1 C1 159.96(8) . 7_656
C4 K1 C1 51.09(7) 7_656 7_656
C5 K1 C15 153.05(8) 7_656 .
C19 K1 C15 43.98(8) . .
C6 K1 C15 153.92(8) 7_656 .
C18 K1 C15 50.97(8) . .
C20 K1 C15 24.97(8) . .
C4 K1 C15 153.33(8) 7_656 .
C1 K1 C15 155.57(7) 7_656 .
C5 K1 C17 110.20(8) 7_656 .
C19 K1 C17 43.51(8) . .
C6 K1 C17 123.92(9) 7_656 .
C18 K1 C17 24.61(8) . .
C20 K1 C17 51.03(8) . .
C4 K1 C17 115.70(8) 7_656 .
C1 K1 C17 148.90(9) 7_656 .
C15 K1 C17 43.27(8) . .
C5 K1 C2 51.36(8) 7_656 7_656
C19 K1 C2 134.58(8) . 7_656
C6 K1 C2 44.32(8) 7_656 7_656
C18 K1 C2 142.08(8) . 7_656
C20 K1 C2 139.50(8) . 7_656
C4 K1 C2 43.69(8) 7_656 7_656
C1 K1 C2 24.83(8) 7_656 7_656
C15 K1 C2 155.57(8) . 7_656
C17 K1 C2 159.37(8) . 7_656
C5 K1 C3 43.65(8) 7_656 7_656
C19 K1 C3 114.80(8) . 7_656
C6 K1 C3 51.22(8) 7_656 7_656
C18 K1 C3 117.58(8) . 7_656
C20 K1 C3 129.94(8) . 7_656
C4 K1 C3 24.60(8) 7_656 7_656
C1 K1 C3 43.42(7) 7_656 7_656
C15 K1 C3 154.81(8) . 7_656
C17 K1 C3 136.57(8) . 7_656
C2 K1 C3 24.60(7) 7_656 7_656
C5 K1 C16 128.80(9) 7_656 .
C19 K1 C16 51.11(8) . .
C6 K1 C16 132.53(8) 7_656 .
C18 K1 C16 43.59(8) . .
C20 K1 C16 44.15(8) . .
C4 K1 C16 139.61(8) 7_656 .
C1 K1 C16 149.91(8) 7_656 .
C15 K1 C16 24.91(8) . .
C17 K1 C16 24.40(8) . .
C2 K1 C16 174.05(8) 7_656 .
C3 K1 C16 160.66(8) 7_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 K1 3.4328(11) .
Ge2 K1 3.3804(11) .
B1A N1A 1.462(13) .
B1A N2A 1.47(2) .
N1A C13A 1.37(3) .
N1A C1 1.449(13) .
C13A C14A 1.29(4) .
C13A H13A 0.9500 .
C14A N2A 1.40(3) .
C14A H14A 0.9500 .
N2A C15 1.39(2) .
B1B N2B 1.43(2) .
B1B N1B 1.468(14) .
N1B C13B 1.42(3) .
N1B C1 1.431(13) .
C13B C14B 1.39(4) .
C13B H13B 0.9500 .
C14B N2B 1.44(3) .
C14B H14B 0.9500 .
N2B C15 1.49(2) .
C1 C6 1.402(4) .
C1 C2 1.403(4) .
C1 K1 3.225(3) 7_656
C2 C3 1.403(4) .
C2 C7 1.525(5) .
C2 K1 3.292(3) 7_656
C3 C4 1.390(4) .
C3 K1 3.294(3) 7_656
C3 H3 1.0000 .
C4 C5 1.382(4) .
C4 K1 3.225(3) 7_656
C4 H4 1.0000 .
C5 C6 1.401(4) .
C5 K1 3.161(3) 7_656
C5 H5 1.0000 .
C6 C10 1.517(4) .
C6 K1 3.181(3) 7_656
C7 C9 1.473(6) .
C7 C8 1.490(6) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12 1.518(5) .
C10 C11 1.533(5) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C15 C20 1.397(4) .
C15 C16 1.417(5) .
C15 K1 3.250(3) .
C16 C17 1.393(4) .
C16 C24 1.522(4) .
C16 K1 3.313(3) .
C17 C18 1.384(5) .
C17 K1 3.278(4) .
C17 H17 1.0000 .
C18 C19 1.380(5) .
C18 K1 3.208(4) .
C18 H18 1.0000 .
C19 C20 1.407(4) .
C19 K1 3.177(3) .
C19 H19 1.0000 .
C20 C21 1.518(4) .
C20 K1 3.211(3) .
C21 C22 1.508(5) .
C21 C23 1.510(5) .
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 1.504(6) .
C24 C26 1.510(5) .
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 1.385(5) .
C27 C32 1.392(6) .
C27 C33 1.500(5) .
C28 C29 1.373(6) .
C28 H28 0.9500 .
C29 C30 1.377(6) .
C29 H29 0.9500 .
C30 C31 1.377(6) .
C30 H30 0.9500 .
C31 C32 1.373(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
K1 C5 3.161(3) 7_656
K1 C6 3.181(3) 7_656
K1 C4 3.225(3) 7_656
K1 C1 3.225(3) 7_656
K1 C2 3.292(3) 7_656
K1 C3 3.294(3) 7_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.005 391 96 ' '
2 0.500 0.500 0.052 391 96 ' '
