#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/68/1546891.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_1546891
loop_
_publ_author_name
'Böserle, Jiří'
'Zhigulin, Grigory'
'Štěpnička, Petr'
'Horký, Filip'
'Erben, Milan'
'Jambor, Roman'
'R°užička, Aleš'
'Ketkov, Sergey'
'Dostál, Libor'
_publ_section_title
;
 Facile activation of alkynes with a boraguanidinato-stabilized germylene:
 a combined experimental and theoretical study
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              12339
_journal_page_last               12353
_journal_paper_doi               10.1039/C7DT01950E
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C60 H74 B2 Ge2 N6, 0.5(C6 H14)'
_chemical_formula_sum            'C63 H81 B2 Ge2 N6'
_chemical_formula_weight         1089.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-02-17 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.060(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5261(14)
_cell_length_b                   13.2680(15)
_cell_length_c                   21.209(2)
_cell_measurement_reflns_used    50414
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     5874.8(10)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50365
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.819
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12445
_refine_ls_number_restraints     633
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0476
_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)+(0.0138P)²+11.6022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8543
_reflns_number_total             12445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01950e5.cif
_cod_data_source_block           3a
_cod_database_code               1546891
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.30831(2) 0.18486(3) 0.45070(2) 0.01516(8) Uani 1 1 d . U . . .
Ge2 Ge 0.22733(2) 0.05297(3) 0.39887(2) 0.01638(8) Uani 1 1 d . U . . .
N4 N 0.16780(12) -0.0191(2) 0.42123(13) 0.0176(6) Uani 1 1 d . U . . .
C46 C 0.30493(14) 0.0083(2) 0.38446(15) 0.0171(7) Uani 1 1 d . U . . .
N2 N 0.31033(12) 0.3232(2) 0.44229(13) 0.0187(6) Uani 1 1 d . U . . .
C45 C 0.34620(15) 0.0862(2) 0.40544(15) 0.0181(7) Uani 1 1 d . U . . .
N1 N 0.35439(12) 0.2283(2) 0.53876(13) 0.0177(6) Uani 1 1 d . U . . .
N5 N 0.15433(12) 0.0570(2) 0.31963(13) 0.0201(6) Uani 1 1 d . U . . .
N3 N 0.36964(13) 0.4238(2) 0.55195(13) 0.0220(6) Uani 1 1 d . U . . .
C1 C 0.40528(14) 0.1784(2) 0.59010(15) 0.0165(6) Uani 1 1 d . U . . .
N6 N 0.05134(13) -0.0099(2) 0.33299(14) 0.0266(7) Uani 1 1 d . U . . .
C2 C 0.46813(14) 0.1865(2) 0.59226(16) 0.0182(6) Uani 1 1 d . U . . .
C28 C 0.16696(15) 0.0100(3) 0.53513(17) 0.0258(8) Uani 1 1 d . U . . .
C60 C 0.30781(15) -0.0738(3) 0.28009(17) 0.0231(7) Uani 1 1 d . U . . .
H60 H 0.3030 -0.0106 0.2598 0.028 Uiso 1 1 d R U . . .
C47 C 0.40557(16) 0.0977(2) 0.39697(17) 0.0210(7) Uani 1 1 d . U . . .
C6 C 0.39239(15) 0.1211(2) 0.63928(16) 0.0191(7) Uani 1 1 d . U . . .
C56 C 0.31913(16) -0.1770(3) 0.37634(17) 0.0248(7) Uani 1 1 d . U . . .
H56 H 0.3219 -0.1841 0.4210 0.030 Uiso 1 1 d R U . . .
C7 C 0.48434(16) 0.2471(3) 0.54113(17) 0.0253(8) Uani 1 1 d . U . . .
H7A H 0.4891 0.3167 0.5545 0.030 Uiso 1 1 d R U . . .
H7B H 0.4506 0.2406 0.4972 0.030 Uiso 1 1 d R U . . .
H7C H 0.5237 0.2228 0.5391 0.030 Uiso 1 1 d R U . . .
C54 C 0.57248(16) 0.0982(3) 0.43733(18) 0.0269(8) Uani 1 1 d . U . . .
H54 H 0.5704 0.0590 0.4728 0.032 Uiso 1 1 d R U . . .
C55 C 0.31164(14) -0.0820(2) 0.34745(16) 0.0170(7) Uani 1 1 d . U . . .
C49 C 0.51657(15) 0.1377(3) 0.38870(17) 0.0219(7) Uani 1 1 d . U . . .
C9 C 0.27248(16) 0.3906(2) 0.39079(16) 0.0215(7) Uani 1 1 d . U . . .
C32 C 0.14882(16) -0.0431(3) 0.21960(17) 0.0279(8) Uani 1 1 d . U . . .
C48 C 0.45540(16) 0.1156(3) 0.39242(17) 0.0230(7) Uani 1 1 d . U . . .
C31 C 0.15649(14) 0.0501(3) 0.25394(16) 0.0219(7) Uani 1 1 d . U . . .
C3 C 0.51720(16) 0.1397(2) 0.64509(17) 0.0237(7) Uani 1 1 d . U . . .
H3 H 0.5589 0.1438 0.6466 0.028 Uiso 1 1 d R U . . .
C23 C 0.17043(15) -0.0562(3) 0.48516(16) 0.0215(7) Uani 1 1 d . U . . .
C5 C 0.44334(16) 0.0773(3) 0.69174(17) 0.0254(8) Uani 1 1 d . U . . .
H5 H 0.4354 0.0410 0.7253 0.030 Uiso 1 1 d R U . . .
C39 C 0.02407(16) -0.0709(3) 0.37340(18) 0.0275(8) Uani 1 1 d . U . . .
H39 H 0.0598 -0.1071 0.4073 0.033 Uiso 1 1 d R U . . .
C52 C 0.63419(17) 0.1754(3) 0.38010(18) 0.0313(8) Uani 1 1 d . U . . .
H52 H 0.6735 0.1874 0.3767 0.038 Uiso 1 1 d R U . . .
C14 C 0.21335(17) 0.4234(3) 0.38969(18) 0.0299(8) Uani 1 1 d . U . . .
C24 C 0.17854(16) -0.1601(3) 0.49803(19) 0.0292(8) Uani 1 1 d . U . . .
C50 C 0.52087(16) 0.1971(3) 0.33691(18) 0.0271(8) Uani 1 1 d . U . . .
H50 H 0.4841 0.2253 0.3049 0.033 Uiso 1 1 d R U . . .
C30 C 0.15637(18) 0.1208(3) 0.52123(19) 0.0354(9) Uani 1 1 d . U . . .
H30A H 0.1431 0.1509 0.5550 0.042 Uiso 1 1 d R U . . .
H30B H 0.1238 0.1311 0.4769 0.042 Uiso 1 1 d R U . . .
H30C H 0.1956 0.1514 0.5231 0.042 Uiso 1 1 d R U . . .
C8 C 0.32509(16) 0.1050(3) 0.63489(18) 0.0313(9) Uani 1 1 d . U . . .
H8A H 0.3257 0.0702 0.6748 0.038 Uiso 1 1 d R U . . .
H8B H 0.3021 0.0655 0.5953 0.038 Uiso 1 1 d R U . . .
H8C H 0.3043 0.1690 0.6317 0.038 Uiso 1 1 d R U . . .
C10 C 0.29536(17) 0.4231(3) 0.34126(17) 0.0278(8) Uani 1 1 d . U . . .
B2 B 0.11775(17) 0.0046(3) 0.35463(18) 0.0190(8) Uani 1 1 d . U . . .
B1 B 0.34792(17) 0.3336(3) 0.51556(19) 0.0186(8) Uani 1 1 d . U . . .
C25 C 0.18517(17) -0.1950(3) 0.5622(2) 0.0392(10) Uani 1 1 d . U . . .
H25 H 0.1908 -0.2636 0.5716 0.047 Uiso 1 1 d R U . . .
C58 C 0.31877(17) -0.2521(3) 0.27313(19) 0.0312(8) Uani 1 1 d . U . . .
H58 H 0.3213 -0.3089 0.2485 0.037 Uiso 1 1 d R U . . .
C51 C 0.57938(17) 0.2152(3) 0.3328(2) 0.0328(9) Uani 1 1 d . U . . .
H51 H 0.5818 0.2544 0.2974 0.039 Uiso 1 1 d R U . . .
C53 C 0.63075(17) 0.1180(3) 0.43275(18) 0.0303(8) Uani 1 1 d . U . . .
H53 H 0.6681 0.0924 0.4654 0.036 Uiso 1 1 d R U . . .
C41 C -0.00722(19) -0.0089(3) 0.4121(2) 0.0411(10) Uani 1 1 d . U . . .
H41A H 0.0237 0.0363 0.4424 0.049 Uiso 1 1 d R U . . .
H41B H -0.0232 -0.0530 0.4380 0.049 Uiso 1 1 d R U . . .
H41C H -0.0420 0.0292 0.3807 0.049 Uiso 1 1 d R U . . .
C33 C 0.15236(17) -0.0449(4) 0.15547(18) 0.0376(9) Uani 1 1 d . U . . .
H33 H 0.1460 -0.1056 0.1318 0.045 Uiso 1 1 d R U . . .
C4 C 0.50536(16) 0.0868(3) 0.69483(18) 0.0269(8) Uani 1 1 d . U . . .
H4 H 0.5389 0.0578 0.7306 0.032 Uiso 1 1 d R U . . .
C11 C 0.2583(2) 0.4903(3) 0.29167(19) 0.0353(9) Uani 1 1 d . U . . .
H11 H 0.2729 0.5121 0.2584 0.042 Uiso 1 1 d R U . . .
C36 C 0.17050(17) 0.1369(3) 0.22466(18) 0.0295(8) Uani 1 1 d . U . . .
C20 C 0.36748(19) 0.5190(3) 0.5150(2) 0.0343(9) Uani 1 1 d . U . . .
H20 H 0.3562 0.5005 0.4671 0.041 Uiso 1 1 d R U . . .
C59 C 0.31118(17) -0.1582(3) 0.24375(18) 0.0289(8) Uani 1 1 d . U . . .
H59 H 0.3081 -0.1519 0.1990 0.035 Uiso 1 1 d R U . . .
C40 C -0.0218(2) -0.1503(4) 0.3312(2) 0.0539(13) Uani 1 1 d . U . . .
H40A H -0.0554 -0.1183 0.2943 0.065 Uiso 1 1 d R U . . .
H40B H -0.0399 -0.1859 0.3591 0.065 Uiso 1 1 d R U . . .
H40C H 0.0005 -0.1969 0.3133 0.065 Uiso 1 1 d R U . . .
C27 C 0.17395(17) -0.0295(4) 0.59853(18) 0.0377(10) Uani 1 1 d . U . . .
H27 H 0.1721 0.0135 0.6323 0.045 Uiso 1 1 d R U . . .
C17 C 0.39249(18) 0.4362(3) 0.62666(17) 0.0299(8) Uani 1 1 d . U . . .
H17 H 0.3906 0.5087 0.6347 0.036 Uiso 1 1 d R U . . .
C22 C 0.3151(2) 0.5895(3) 0.5171(2) 0.0506(12) Uani 1 1 d . U . . .
H22A H 0.2747 0.5548 0.5005 0.061 Uiso 1 1 d R U . . .
H22B H 0.3129 0.6472 0.4891 0.061 Uiso 1 1 d R U . . .
H22C H 0.3244 0.6110 0.5631 0.061 Uiso 1 1 d R U . . .
C34 C 0.16499(18) 0.0398(4) 0.12650(19) 0.0443(10) Uani 1 1 d . U . . .
H34 H 0.1668 0.0370 0.0834 0.053 Uiso 1 1 d R U . . .
C21 C 0.4315(2) 0.5722(3) 0.5367(2) 0.0541(12) Uani 1 1 d . U . . .
H21A H 0.4442 0.5938 0.5831 0.065 Uiso 1 1 d R U . . .
H21B H 0.4278 0.6298 0.5080 0.065 Uiso 1 1 d R U . . .
H21C H 0.4632 0.5269 0.5327 0.065 Uiso 1 1 d R U . . .
C18 C 0.46188(19) 0.4055(3) 0.6647(2) 0.0419(10) Uani 1 1 d . U . . .
H18A H 0.4651 0.3334 0.6653 0.050 Uiso 1 1 d R U . . .
H18B H 0.4762 0.4303 0.7105 0.050 Uiso 1 1 d R U . . .
H18C H 0.4880 0.4335 0.6423 0.050 Uiso 1 1 d R U . . .
C38 C 0.1833(2) 0.2345(3) 0.2623(2) 0.0413(10) Uani 1 1 d . U . . .
H38A H 0.2228 0.2298 0.3010 0.050 Uiso 1 1 d R U . . .
H38B H 0.1490 0.2491 0.2774 0.050 Uiso 1 1 d R U . . .
H38C H 0.1864 0.2875 0.2329 0.050 Uiso 1 1 d R U . . .
C19 C 0.3486(2) 0.3872(3) 0.6563(2) 0.0450(11) Uani 1 1 d . U . . .
H19A H 0.3062 0.4142 0.6349 0.054 Uiso 1 1 d R U . . .
H19B H 0.3640 0.4001 0.7043 0.054 Uiso 1 1 d R U . . .
H19C H 0.3477 0.3159 0.6486 0.054 Uiso 1 1 d R U . . .
C15 C 0.3588(2) 0.3864(3) 0.3424(2) 0.0422(10) Uani 1 1 d . U . . .
H15A H 0.3908 0.3952 0.3872 0.051 Uiso 1 1 d R U . . .
H15B H 0.3706 0.4242 0.3103 0.051 Uiso 1 1 d R U . . .
H15C H 0.3556 0.3162 0.3304 0.051 Uiso 1 1 d R U . . .
C29 C 0.1786(2) -0.2312(3) 0.4431(2) 0.0401(10) Uani 1 1 d . U . . .
H29A H 0.1381 -0.2279 0.4057 0.048 Uiso 1 1 d R U . . .
H29B H 0.1858 -0.2987 0.4607 0.048 Uiso 1 1 d R U . . .
H29C H 0.2122 -0.2126 0.4278 0.048 Uiso 1 1 d R U . . .
C12 C 0.2012(2) 0.5245(3) 0.2909(2) 0.0440(10) Uani 1 1 d . U . . .
H12 H 0.1774 0.5701 0.2578 0.053 Uiso 1 1 d R U . . .
C26 C 0.18334(18) -0.1304(4) 0.6118(2) 0.0439(10) Uani 1 1 d . U . . .
H26 H 0.1888 -0.1550 0.6547 0.053 Uiso 1 1 d R U . . .
C13 C 0.1786(2) 0.4917(3) 0.3391(2) 0.0427(10) Uani 1 1 d . U . . .
H13 H 0.1395 0.5155 0.3380 0.051 Uiso 1 1 d R U . . .
C16 C 0.1869(2) 0.3841(4) 0.4403(2) 0.0464(11) Uani 1 1 d . U . . .
H16A H 0.1791 0.3131 0.4336 0.056 Uiso 1 1 d R U . . .
H16B H 0.1475 0.4181 0.4342 0.056 Uiso 1 1 d R U . . .
H16C H 0.2173 0.3962 0.4855 0.056 Uiso 1 1 d R U . . .
C57 C 0.32290(18) -0.2617(3) 0.33973(19) 0.0308(8) Uani 1 1 d . U . . .
H57 H 0.3281 -0.3251 0.3597 0.037 Uiso 1 1 d R U . . .
C37 C 0.1391(2) -0.1391(3) 0.2509(2) 0.0395(10) Uani 1 1 d . U . . .
H37A H 0.1375 -0.1945 0.2212 0.047 Uiso 1 1 d R U . . .
H37B H 0.0995 -0.1357 0.2580 0.047 Uiso 1 1 d R U . . .
H37C H 0.1738 -0.1489 0.2937 0.047 Uiso 1 1 d R U . . .
C35 C 0.17459(18) 0.1300(4) 0.16084(19) 0.0417(10) Uani 1 1 d . U . . .
H35 H 0.1843 0.1872 0.1413 0.050 Uiso 1 1 d R U . . .
C63 C -0.0033(2) 0.9505(3) 0.0158(2) 0.0498(11) Uani 1 1 d . U . . .
H63A H -0.0484 0.9379 0.0058 0.060 Uiso 1 1 d R U . . .
H63B H 0.0179 0.9558 0.0648 0.060 Uiso 1 1 d R U . . .
C62 C 0.0242(2) 0.8616(4) -0.0084(2) 0.0601(13) Uani 1 1 d . U . . .
H62A H 0.0028 0.8557 -0.0574 0.072 Uiso 1 1 d R U . . .
H62B H 0.0692 0.8739 0.0015 0.072 Uiso 1 1 d R U . . .
C61 C 0.0174(3) 0.7633(4) 0.0242(3) 0.0740(16) Uani 1 1 d . U . . .
H61A H 0.0361 0.7697 0.0728 0.089 Uiso 1 1 d R U . . .
H61B H 0.0391 0.7110 0.0099 0.089 Uiso 1 1 d R U . . .
H61C H -0.0271 0.7466 0.0104 0.089 Uiso 1 1 d R U . . .
C42 C 0.0053(8) 0.0701(8) 0.2849(5) 0.038(2) Uani 0.5 1 d D U P A 1
H42 H -0.0372 0.0538 0.2845 0.046 Uiso 0.5 1 calc R U P A 1
C43 C 0.0000(5) 0.0551(7) 0.2110(4) 0.049(2) Uani 0.5 1 d D U P A 1
H43A H -0.0086 -0.0146 0.1986 0.073 Uiso 0.5 1 calc R U P A 1
H43B H 0.0395 0.0746 0.2070 0.073 Uiso 0.5 1 calc R U P A 1
H43C H -0.0343 0.0958 0.1812 0.073 Uiso 0.5 1 calc R U P A 1
C44 C 0.0187(7) 0.1784(9) 0.3125(5) 0.057(2) Uani 0.5 1 d D U P A 1
H44A H 0.0206 0.1798 0.3584 0.085 Uiso 0.5 1 calc R U P A 1
H44B H -0.0150 0.2220 0.2848 0.085 Uiso 0.5 1 calc R U P A 1
H44C H 0.0588 0.2008 0.3114 0.085 Uiso 0.5 1 calc R U P A 1
C42A C 0.0025(8) 0.0366(8) 0.2739(6) 0.038(2) Uani 0.5 1 d D U P A 2
H42A H -0.0383 0.0199 0.2780 0.046 Uiso 0.5 1 calc R U P A 2
C43A C -0.0022(5) -0.0098(7) 0.2059(5) 0.049(2) Uani 0.5 1 d D U P A 2
H43D H -0.0063 -0.0816 0.2078 0.073 Uiso 0.5 1 calc R U P A 2
H43E H 0.0358 0.0061 0.1976 0.073 Uiso 0.5 1 calc R U P A 2
H43F H -0.0389 0.0171 0.1699 0.073 Uiso 0.5 1 calc R U P A 2
C44A C 0.0087(7) 0.1513(8) 0.2829(6) 0.057(2) Uani 0.5 1 d D U P A 2
H44D H 0.0109 0.1690 0.3276 0.085 Uiso 0.5 1 calc R U P A 2
H44E H -0.0279 0.1832 0.2495 0.085 Uiso 0.5 1 calc R U P A 2
H44F H 0.0469 0.1736 0.2771 0.085 Uiso 0.5 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.227
1 0 0 0.100
0 0 1 0.054
0 0 -1 0.090
1 -1 0 0.100
-1 1 0 0.146
-1 -1 1 0.205
1 1 -1 0.147
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
N2 Ge1 N1 76.31(11) .
N2 Ge1 C45 125.14(12) .
N1 Ge1 C45 120.65(12) .
N2 Ge1 B1 38.17(12) .
N1 Ge1 B1 38.14(12) .
C45 Ge1 B1 133.43(13) .
N2 Ge1 Ge2 134.65(8) .
N1 Ge1 Ge2 135.17(8) .
C45 Ge1 Ge2 72.45(9) .
B1 Ge1 Ge2 154.08(9) .
N4 Ge2 N5 76.47(11) .
N4 Ge2 C46 130.83(13) .
N5 Ge2 C46 113.73(12) .
N4 Ge2 B2 38.31(12) .
N5 Ge2 B2 38.33(12) .
C46 Ge2 B2 134.94(13) .
N4 Ge2 Ge1 137.63(8) .
N5 Ge2 Ge1 129.59(9) .
C46 Ge2 Ge1 74.50(9) .
B2 Ge2 Ge1 148.40(9) .
C23 N4 B2 137.0(3) .
C23 N4 Ge2 130.5(2) .
B2 N4 Ge2 90.62(19) .
C45 C46 C55 127.1(3) .
C45 C46 Ge2 105.0(2) .
C55 C46 Ge2 127.0(2) .
C9 N2 B1 134.0(3) .
C9 N2 Ge1 132.1(2) .
B1 N2 Ge1 91.0(2) .
C46 C45 C47 127.2(3) .
C46 C45 Ge1 107.2(2) .
C47 C45 Ge1 125.6(2) .
C1 N1 B1 130.7(3) .
C1 N1 Ge1 127.9(2) .
B1 N1 Ge1 90.62(19) .
C31 N5 B2 134.3(3) .
C31 N5 Ge2 122.8(2) .
B2 N5 Ge2 90.19(19) .
B1 N3 C20 120.0(3) .
B1 N3 C17 126.2(3) .
C20 N3 C17 113.7(3) .
C2 C1 C6 120.2(3) .
C2 C1 N1 120.4(3) .
C6 C1 N1 119.4(3) .
B2 N6 C42A 126.2(7) .
B2 N6 C39 120.8(3) .
C42A N6 C39 112.8(7) .
B2 N6 C42 118.9(6) .
C39 N6 C42 115.7(6) .
C3 C2 C1 118.7(3) .
C3 C2 C7 119.1(3) .
C1 C2 C7 122.2(3) .
C27 C28 C23 118.3(4) .
C27 C28 C30 120.6(3) .
C23 C28 C30 121.0(3) .
C59 C60 C55 120.7(3) .
C59 C60 H60 119.7 .
C55 C60 H60 119.5 .
C48 C47 C45 174.2(4) .
C5 C6 C1 118.8(3) .
C5 C6 C8 120.1(3) .
C1 C6 C8 121.1(3) .
C55 C56 C57 120.8(3) .
C55 C56 H56 119.5 .
C57 C56 H56 119.6 .
C2 C7 H7A 109.5 .
C2 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C2 C7 H7C 109.4 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C53 C54 C49 119.7(3) .
C53 C54 H54 120.2 .
C49 C54 H54 120.1 .
C56 C55 C60 118.2(3) .
C56 C55 C46 121.7(3) .
C60 C55 C46 120.0(3) .
C50 C49 C54 119.1(3) .
C50 C49 C48 120.9(3) .
C54 C49 C48 120.0(3) .
C14 C9 C10 120.6(3) .
C14 C9 N2 120.2(3) .
C10 C9 N2 119.1(3) .
C33 C32 C31 118.6(4) .
C33 C32 C37 119.5(4) .
C31 C32 C37 121.9(3) .
C47 C48 C49 178.6(4) .
C36 C31 C32 119.7(3) .
C36 C31 N5 118.8(3) .
C32 C31 N5 121.4(3) .
C4 C3 C2 121.5(3) .
C4 C3 H3 119.3 .
C2 C3 H3 119.2 .
C24 C23 C28 120.6(3) .
C24 C23 N4 118.7(3) .
C28 C23 N4 120.7(3) .
C4 C5 C6 121.1(3) .
C4 C5 H5 119.5 .
C6 C5 H5 119.4 .
N6 C39 C41 113.6(3) .
N6 C39 C40 112.4(3) .
C41 C39 C40 110.3(3) .
N6 C39 H39 106.8 .
C41 C39 H39 106.9 .
C40 C39 H39 106.5 .
C51 C52 C53 119.8(3) .
C51 C52 H52 120.0 .
C53 C52 H52 120.2 .
C9 C14 C13 118.1(3) .
C9 C14 C16 120.8(3) .
C13 C14 C16 121.1(3) .
C25 C24 C23 118.4(4) .
C25 C24 C29 121.3(4) .
C23 C24 C29 120.3(3) .
C51 C50 C49 120.3(3) .
C51 C50 H50 119.7 .
C49 C50 H50 119.9 .
C28 C30 H30A 109.4 .
C28 C30 H30B 109.8 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.3 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C6 C8 H8A 109.5 .
C6 C8 H8B 109.4 .
H8A C8 H8B 109.5 .
C6 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C11 C10 C9 118.6(3) .
C11 C10 C15 121.1(3) .
C9 C10 C15 120.3(3) .
N6 B2 N4 128.5(3) .
N6 B2 N5 129.0(3) .
N4 B2 N5 102.3(3) .
N6 B2 Ge2 171.1(3) .
N4 B2 Ge2 51.07(15) .
N5 B2 Ge2 51.49(15) .
N3 B1 N1 130.8(3) .
N3 B1 N2 127.0(3) .
N1 B1 N2 102.1(3) .
N3 B1 Ge1 177.8(3) .
N1 B1 Ge1 51.23(15) .
N2 B1 Ge1 50.88(15) .
C26 C25 C24 121.3(4) .
C26 C25 H25 119.2 .
C24 C25 H25 119.5 .
C59 C58 C57 119.6(3) .
C59 C58 H58 120.2 .
C57 C58 H58 120.2 .
C52 C51 C50 120.5(3) .
C52 C51 H51 119.8 .
C50 C51 H51 119.8 .
C52 C53 C54 120.5(4) .
C52 C53 H53 119.7 .
C54 C53 H53 119.8 .
C39 C41 H41A 109.5 .
C39 C41 H41B 109.4 .
H41A C41 H41B 109.5 .
C39 C41 H41C 109.6 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C34 C33 C32 121.6(4) .
C34 C33 H33 119.2 .
C32 C33 H33 119.2 .
C3 C4 C5 119.7(3) .
C3 C4 H4 120.3 .
C5 C4 H4 120.0 .
C12 C11 C10 121.3(4) .
C12 C11 H11 119.3 .
C10 C11 H11 119.4 .
C35 C36 C31 119.0(4) .
C35 C36 C38 120.5(4) .
C31 C36 C38 120.5(3) .
N3 C20 C21 113.5(3) .
N3 C20 C22 112.4(3) .
C21 C20 C22 111.5(3) .
N3 C20 H20 106.2 .
C21 C20 H20 106.2 .
C22 C20 H20 106.5 .
C58 C59 C60 120.5(3) .
C58 C59 H59 119.6 .
C60 C59 H59 119.9 .
C39 C40 H40A 109.2 .
C39 C40 H40B 109.4 .
H40A C40 H40B 109.5 .
C39 C40 H40C 109.8 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C26 C27 C28 121.3(4) .
C26 C27 H27 119.4 .
C28 C27 H27 119.4 .
N3 C17 C19 112.4(3) .
N3 C17 C18 114.4(3) .
C19 C17 C18 111.6(3) .
N3 C17 H17 106.0 .
C19 C17 H17 105.8 .
C18 C17 H17 105.9 .
C20 C22 H22A 109.4 .
C20 C22 H22B 109.3 .
H22A C22 H22B 109.5 .
C20 C22 H22C 109.7 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C33 C34 C35 119.8(4) .
C33 C34 H34 120.2 .
C35 C34 H34 120.0 .
C20 C21 H21A 109.4 .
C20 C21 H21B 109.4 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.6 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C17 C18 H18A 109.4 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C36 C38 H38A 109.3 .
C36 C38 H38B 109.6 .
H38A C38 H38B 109.5 .
C36 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.6 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.3 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C10 C15 H15A 109.4 .
C10 C15 H15B 109.6 .
H15A C15 H15B 109.5 .
C10 C15 H15C 109.4 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C24 C29 H29A 109.6 .
C24 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C24 C29 H29C 109.4 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C11 C12 C13 119.9(4) .
C11 C12 H12 120.2 .
C13 C12 H12 119.8 .
C27 C26 C25 120.1(4) .
C27 C26 H26 119.9 .
C25 C26 H26 120.0 .
C12 C13 C14 121.4(4) .
C12 C13 H13 119.3 .
C14 C13 H13 119.4 .
C14 C16 H16A 109.6 .
C14 C16 H16B 109.6 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.3 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C58 C57 C56 120.1(3) .
C58 C57 H57 119.7 .
C56 C57 H57 120.1 .
C32 C37 H37A 109.7 .
C32 C37 H37B 109.3 .
H37A C37 H37B 109.5 .
C32 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C34 C35 C36 121.1(4) .
C34 C35 H35 119.4 .
C36 C35 H35 119.5 .
C63 C63 C62 114.1(5) 3_575
C63 C63 H63A 108.9 3_575
C62 C63 H63A 108.7 .
C63 C63 H63B 108.8 3_575
C62 C63 H63B 108.7 .
H63A C63 H63B 107.5 .
C63 C62 C61 113.2(4) .
C63 C62 H62A 109.0 .
C61 C62 H62A 109.0 .
C63 C62 H62B 108.9 .
C61 C62 H62B 108.8 .
H62A C62 H62B 107.6 .
C62 C61 H61A 109.7 .
C62 C61 H61B 109.2 .
H61A C61 H61B 109.5 .
C62 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C44 C42 C43 116.0(7) .
C44 C42 N6 113.5(9) .
C43 C42 N6 110.8(8) .
C44 C42 H42 105.1 .
C43 C42 H42 105.1 .
N6 C42 H42 105.1 .
C42 C43 H43A 109.5 .
C42 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C42 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C42 C44 H44A 109.5 .
C42 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C42 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
N6 C42A C44A 108.0(9) .
N6 C42A C43A 113.6(9) .
C44A C42A C43A 119.0(7) .
N6 C42A H42A 104.9 .
C44A C42A H42A 104.9 .
C43A C42A H42A 104.9 .
C42A C43A H43D 109.5 .
C42A C43A H43E 109.5 .
H43D C43A H43E 109.5 .
C42A C43A H43F 109.5 .
H43D C43A H43F 109.5 .
H43E C43A H43F 109.5 .
C42A C44A H44D 109.5 .
C42A C44A H44E 109.5 .
H44D C44A H44E 109.5 .
C42A C44A H44F 109.5 .
H44D C44A H44F 109.5 .
H44E C44A H44F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 N2 1.846(3) .
Ge1 N1 1.855(3) .
Ge1 C45 1.995(3) .
Ge1 B1 2.379(4) .
Ge1 Ge2 2.4683(6) .
Ge2 N4 1.848(3) .
Ge2 N5 1.859(2) .
Ge2 C46 1.975(3) .
Ge2 B2 2.376(4) .
N4 C23 1.422(4) .
N4 B2 1.473(4) .
C46 C45 1.349(4) .
C46 C55 1.471(4) .
N2 C9 1.421(4) .
N2 B1 1.471(4) .
C45 C47 1.423(4) .
N1 C1 1.414(4) .
N1 B1 1.470(5) .
N5 C31 1.415(4) .
N5 B2 1.473(4) .
N3 B1 1.408(5) .
N3 C20 1.478(4) .
N3 C17 1.480(4) .
C1 C2 1.403(4) .
C1 C6 1.406(4) .
N6 B2 1.404(4) .
N6 C42A 1.458(13) .
N6 C39 1.470(4) .
N6 C42 1.566(13) .
C2 C3 1.390(4) .
C2 C7 1.501(4) .
C28 C27 1.396(5) .
C28 C23 1.401(5) .
C28 C30 1.501(5) .
C60 C59 1.378(5) .
C60 C55 1.403(4) .
C60 H60 0.9301 .
C47 C48 1.186(4) .
C6 C5 1.391(4) .
C6 C8 1.499(5) .
C56 C55 1.384(5) .
C56 C57 1.386(5) .
C56 H56 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9599 .
C7 H7C 0.9600 .
C54 C53 1.377(5) .
C54 C49 1.396(5) .
C54 H54 0.9301 .
C49 C50 1.385(5) .
C49 C48 1.440(4) .
C9 C14 1.393(5) .
C9 C10 1.401(5) .
C32 C33 1.392(5) .
C32 C31 1.413(5) .
C32 C37 1.491(5) .
C31 C36 1.399(5) .
C3 C4 1.374(5) .
C3 H3 0.9300 .
C23 C24 1.404(5) .
C5 C4 1.380(5) .
C5 H5 0.9302 .
C39 C41 1.511(5) .
C39 C40 1.512(5) .
C39 H39 0.9801 .
C52 C51 1.371(5) .
C52 C53 1.378(5) .
C52 H52 0.9300 .
C14 C13 1.398(5) .
C14 C16 1.503(5) .
C24 C25 1.391(5) .
C24 C29 1.500(5) .
C50 C51 1.375(5) .
C50 H50 0.9300 .
C30 H30A 0.9599 .
C30 H30B 0.9600 .
C30 H30C 0.9601 .
C8 H8A 0.9600 .
C8 H8B 0.9598 .
C8 H8C 0.9600 .
C10 C11 1.392(5) .
C10 C15 1.502(5) .
C25 C26 1.371(6) .
C25 H25 0.9301 .
C58 C59 1.374(5) .
C58 C57 1.386(5) .
C58 H58 0.9299 .
C51 H51 0.9300 .
C53 H53 0.9300 .
C41 H41A 0.9601 .
C41 H41B 0.9599 .
C41 H41C 0.9599 .
C33 C34 1.362(6) .
C33 H33 0.9301 .
C4 H4 0.9300 .
C11 C12 1.358(6) .
C11 H11 0.9299 .
C36 C35 1.394(5) .
C36 C38 1.492(5) .
C20 C21 1.514(6) .
C20 C22 1.520(6) .
C20 H20 0.9799 .
C59 H59 0.9300 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C27 C26 1.368(6) .
C27 H27 0.9300 .
C17 C19 1.504(5) .
C17 C18 1.521(5) .
C17 H17 0.9800 .
C22 H22A 0.9598 .
C22 H22B 0.9600 .
C22 H22C 0.9599 .
C34 C35 1.375(6) .
C34 H34 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9599 .
C18 H18C 0.9599 .
C38 H38A 0.9600 .
C38 H38B 0.9601 .
C38 H38C 0.9600 .
C19 H19A 0.9599 .
C19 H19B 0.9600 .
C19 H19C 0.9601 .
C15 H15A 0.9599 .
C15 H15B 0.9601 .
C15 H15C 0.9600 .
C29 H29A 0.9599 .
C29 H29B 0.9601 .
C29 H29C 0.9603 .
C12 C13 1.372(6) .
C12 H12 0.9300 .
C26 H26 0.9300 .
C13 H13 0.9298 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C57 H57 0.9301 .
C37 H37A 0.9600 .
C37 H37B 0.9599 .
C37 H37C 0.9600 .
C35 H35 0.9301 .
C63 C63 1.507(9) 3_575
C63 C62 1.509(6) .
C63 H63A 0.9701 .
C63 H63B 0.9701 .
C62 C61 1.510(7) .
C62 H62A 0.9700 .
C62 H62B 0.9703 .
C61 H61A 0.9599 .
C61 H61B 0.9600 .
C61 H61C 0.9601 .
C42 C44 1.537(8) .
C42 C43 1.539(8) .
C42 H42 0.9800 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C42A C44A 1.534(8) .
C42A C43A 1.535(8) .
C42A H42A 0.9800 .
C43A H43D 0.9600 .
C43A H43E 0.9600 .
C43A H43F 0.9600 .
C44A H44D 0.9600 .
C44A H44E 0.9600 .
C44A H44F 0.9600 .
