#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302910.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_4302910
loop_
_publ_author_name
'Anukul Jana'
'Ina Objartel'
'Herbert W. Roesky'
'Dietmar Stalke'
_publ_contact_author             'Prof. Dr. H. W. Roesky'
_publ_contact_author_email
'hroesky@gwdg.de, dstalke@chemie.uni-goettingen.de'
_publ_section_title
;
Dehydrogenation of LGeH by a Lewis N-Heterocyclic Carbene Borane Pair under
the Formation of L'Ge and its Reactions with B(C6F5)3 and Trimethylsilyl
Diazomethane: An Unprecedented Rearrangement of a Diazocompound to an
Isonitrile
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7645
_journal_page_last               7649
_journal_paper_doi               10.1021/ic900341r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C47 H40 B F15 Ge N2'
_chemical_formula_weight         1001.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.9890(10)
_cell_angle_beta                 91.1810(10)
_cell_angle_gamma                108.7890(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1690(13)
_cell_length_b                   13.7136(15)
_cell_length_c                   15.0404(16)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.261
_cell_measurement_theta_min      2.466
_cell_volume                     2208.8(4)
_computing_cell_refinement       'SAINT V7.46A'
_computing_data_collection       'APEX2 v2.2-0'
_computing_data_reduction        'SAINT V7.46A'
_computing_molecular_graphics    'XSHELL ver. 4.01'
_computing_publication_material  'XSHELL ver. 4.01'
_computing_structure_refinement  'SHELXL in SHELXTL ver. 6.10'
_computing_structure_solution    'SHELXS in SHELXTL ver. 6.10'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker TXS-Mo rotating anode'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC Helios mirror optics'
_diffrn_radiation_source         'Bruker TXS-Mo rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            43135
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.8473
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0541P)²+0.5573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                6298
_reflns_number_total             8111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900341r_si_001_1.cif
_cod_data_source_block           AJ58
_cod_database_code               4302910
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.65282(2) 0.66069(2) 0.63788(2) 0.02584(9) Uani 1 1 d . . .
F1 F 1.05243(12) 1.14307(12) 0.81864(10) 0.0298(3) Uani 1 1 d . . .
F2 F 1.17586(13) 1.13555(13) 0.96283(11) 0.0357(4) Uani 1 1 d . . .
F5 F 0.72969(12) 1.12682(13) 0.99360(10) 0.0299(3) Uani 1 1 d . . .
F6 F 0.74359(14) 1.14863(13) 0.61926(11) 0.0341(4) Uani 1 1 d . . .
F4 F 0.86012(14) 1.13336(14) 1.13830(11) 0.0387(4) Uani 1 1 d . . .
F3 F 1.08589(14) 1.13750(14) 1.12687(11) 0.0398(4) Uani 1 1 d . . .
C6 C 0.8431(2) 1.1347(2) 0.98184(18) 0.0250(6) Uani 1 1 d . . .
C5 C 0.9075(2) 1.1359(2) 1.05866(18) 0.0296(6) Uani 1 1 d . . .
C3 C 1.0661(2) 1.1374(2) 0.97030(19) 0.0283(6) Uani 1 1 d . . .
C1 C 0.8832(2) 1.1369(2) 0.89647(18) 0.0237(5) Uani 1 1 d . . .
C4 C 1.0211(2) 1.1377(2) 1.05345(19) 0.0303(6) Uani 1 1 d . . .
C2 C 0.9985(2) 1.1380(2) 0.89628(18) 0.0249(6) Uani 1 1 d . . .
F10 F 1.01063(13) 1.34958(13) 0.90956(11) 0.0366(4) Uani 1 1 d . . .
F9 F 1.08625(15) 1.52059(14) 0.85562(14) 0.0475(5) Uani 1 1 d . . .
F7 F 0.82506(16) 1.32081(15) 0.56667(12) 0.0470(5) Uani 1 1 d . . .
F8 F 0.99672(16) 1.51050(15) 0.68372(14) 0.0517(5) Uani 1 1 d . . .
C7 C 0.8748(2) 1.2358(2) 0.76600(18) 0.0238(5) Uani 1 1 d . . .
C12 C 0.9623(2) 1.3351(2) 0.8225(2) 0.0302(6) Uani 1 1 d . . .
C8 C 0.8326(2) 1.2378(2) 0.68054(19) 0.0279(6) Uani 1 1 d . . .
C11 C 1.0037(2) 1.4260(2) 0.7960(2) 0.0363(7) Uani 1 1 d . . .
C10 C 0.9589(3) 1.4216(2) 0.7096(2) 0.0375(7) Uani 1 1 d . . .
C9 C 0.8721(3) 1.3262(3) 0.6508(2) 0.0340(7) Uani 1 1 d . . .
B1 B 0.8096(3) 1.1292(2) 0.7986(2) 0.0233(6) Uani 1 1 d . . .
C14 C 0.7402(2) 0.9032(2) 0.72149(17) 0.0232(5) Uani 1 1 d . . .
C13 C 0.8041(2) 1.0127(2) 0.71270(18) 0.0240(5) Uani 1 1 d . . .
H13A H 0.7682 1.0113 0.6524 0.029 Uiso 1 1 calc R . .
H13B H 0.8860 1.0170 0.7053 0.029 Uiso 1 1 calc R . .
C15 C 0.6875(2) 0.8985(2) 0.80213(18) 0.0233(5) Uani 1 1 d . . .
H15 H 0.7002 0.9679 0.8518 0.028 Uiso 1 1 calc R . .
C16 C 0.6193(2) 0.8064(2) 0.81951(18) 0.0244(6) Uani 1 1 d . . .
C17 C 0.5710(2) 0.8221(2) 0.91223(18) 0.0276(6) Uani 1 1 d . . .
H17A H 0.4861 0.7817 0.8993 0.041 Uiso 1 1 calc R . .
H17B H 0.5864 0.9012 0.9470 0.041 Uiso 1 1 calc R . .
H17C H 0.6087 0.7939 0.9510 0.041 Uiso 1 1 calc R . .
N1 N 0.73185(17) 0.80776(17) 0.64868(14) 0.0227(5) Uani 1 1 d . . .
N2 N 0.59662(17) 0.70193(17) 0.75502(14) 0.0229(5) Uani 1 1 d . . .
C27 C 0.5762(2) 0.7879(2) 0.48743(19) 0.0292(6) Uani 1 1 d . . .
H27 H 0.5628 0.8036 0.5555 0.035 Uiso 1 1 calc R . .
C24 C 0.9771(2) 0.8288(2) 0.64091(19) 0.0274(6) Uani 1 1 d . . .
H24 H 0.9442 0.8576 0.7007 0.033 Uiso 1 1 calc R . .
C22 C 0.9408(2) 0.8237(2) 0.47249(19) 0.0294(6) Uani 1 1 d . . .
H22 H 1.0205 0.8309 0.4673 0.035 Uiso 1 1 calc R . .
C18 C 0.7804(2) 0.8129(2) 0.56183(17) 0.0231(5) Uani 1 1 d . . .
C23 C 0.8988(2) 0.8230(2) 0.55766(18) 0.0242(5) Uani 1 1 d . . .
C19 C 0.7052(2) 0.8021(2) 0.48439(18) 0.0248(6) Uani 1 1 d . . .
C20 C 0.7529(2) 0.8034(2) 0.40066(19) 0.0293(6) Uani 1 1 d . . .
H20 H 0.7046 0.7970 0.3470 0.035 Uiso 1 1 calc R . .
C21 C 0.8685(2) 0.8140(2) 0.39492(19) 0.0330(6) Uani 1 1 d . . .
H21 H 0.8992 0.8147 0.3375 0.040 Uiso 1 1 calc R . .
C25 C 0.9759(3) 0.7137(2) 0.6295(2) 0.0380(7) Uani 1 1 d . . .
H25A H 0.8950 0.6647 0.6241 0.057 Uiso 1 1 calc R . .
H25B H 1.0231 0.7184 0.6854 0.057 Uiso 1 1 calc R . .
H25C H 1.0088 0.6839 0.5717 0.057 Uiso 1 1 calc R . .
C26 C 1.1037(2) 0.9076(3) 0.6529(2) 0.0368(7) Uani 1 1 d . . .
H26A H 1.1419 0.8758 0.5994 0.055 Uiso 1 1 calc R . .
H26B H 1.1470 0.9181 0.7131 0.055 Uiso 1 1 calc R . .
H26C H 1.1031 0.9793 0.6540 0.055 Uiso 1 1 calc R . .
C28 C 0.4976(2) 0.6677(3) 0.4289(2) 0.0397(7) Uani 1 1 d . . .
H28A H 0.5098 0.6494 0.3617 0.060 Uiso 1 1 calc R . .
H28B H 0.4152 0.6597 0.4335 0.060 Uiso 1 1 calc R . .
H28C H 0.5178 0.6175 0.4540 0.060 Uiso 1 1 calc R . .
C29 C 0.5415(3) 0.8687(3) 0.4543(2) 0.0416(7) Uani 1 1 d . . .
H29A H 0.5975 0.9439 0.4877 0.062 Uiso 1 1 calc R . .
H29B H 0.4626 0.8660 0.4687 0.062 Uiso 1 1 calc R . .
H29C H 0.5419 0.8480 0.3852 0.062 Uiso 1 1 calc R . .
C37 C 0.7097(2) 0.5988(2) 0.9651(2) 0.0339(6) Uani 1 1 d . . .
H37A H 0.6713 0.6445 1.0087 0.051 Uiso 1 1 calc R . .
H37B H 0.7944 0.6297 0.9872 0.051 Uiso 1 1 calc R . .
H37C H 0.6782 0.5230 0.9642 0.051 Uiso 1 1 calc R . .
C32 C 0.3190(2) 0.4832(2) 0.75195(19) 0.0316(6) Uani 1 1 d . . .
H32 H 0.2382 0.4558 0.7265 0.038 Uiso 1 1 calc R . .
C34 C 0.4752(2) 0.4728(2) 0.84426(19) 0.0279(6) Uani 1 1 d . . .
H34 H 0.5005 0.4385 0.8818 0.033 Uiso 1 1 calc R . .
C35 C 0.5570(2) 0.5598(2) 0.82717(17) 0.0241(5) Uani 1 1 d . . .
C30 C 0.5144(2) 0.6091(2) 0.77331(17) 0.0234(5) Uani 1 1 d . . .
C36 C 0.6866(2) 0.5975(2) 0.86459(18) 0.0272(6) Uani 1 1 d . . .
H36 H 0.7242 0.6751 0.8671 0.033 Uiso 1 1 calc R . .
C31 C 0.3958(2) 0.5709(2) 0.73247(19) 0.0287(6) Uani 1 1 d . . .
C33 C 0.3575(2) 0.4352(2) 0.80745(18) 0.0290(6) Uani 1 1 d . . .
H33 H 0.3029 0.3761 0.8204 0.035 Uiso 1 1 calc R . .
C38 C 0.7453(3) 0.5256(3) 0.7953(2) 0.0444(8) Uani 1 1 d . . .
H38A H 0.7108 0.4489 0.7918 0.067 Uiso 1 1 calc R . .
H38B H 0.8296 0.5537 0.8183 0.067 Uiso 1 1 calc R . .
H38C H 0.7330 0.5281 0.7317 0.067 Uiso 1 1 calc R . .
C39 C 0.3512(3) 0.6227(3) 0.6707(2) 0.0427(8) Uani 1 1 d . . .
H39 H 0.4195 0.6614 0.6446 0.051 Uiso 1 1 calc R . .
C41 C 0.2594(3) 0.5358(3) 0.5863(2) 0.0499(9) Uani 1 1 d . . .
H41A H 0.2870 0.4746 0.5544 0.075 Uiso 1 1 calc R . .
H41B H 0.2469 0.5695 0.5408 0.075 Uiso 1 1 calc R . .
H41C H 0.1854 0.5076 0.6093 0.075 Uiso 1 1 calc R . .
C40 C 0.3005(4) 0.7079(3) 0.7290(3) 0.0740(14) Uani 1 1 d . . .
H40A H 0.2431 0.6754 0.7650 0.111 Uiso 1 1 calc R . .
H40B H 0.2619 0.7309 0.6860 0.111 Uiso 1 1 calc R . .
H40C H 0.3638 0.7725 0.7736 0.111 Uiso 1 1 calc R . .
C42 C 0.6785(2) 1.1400(2) 0.81413(17) 0.0241(5) Uani 1 1 d . . .
C44 C 0.6689(2) 1.2326(2) 0.88591(18) 0.0246(6) Uani 1 1 d . . .
C43 C 0.5727(2) 1.0699(2) 0.75757(18) 0.0261(6) Uani 1 1 d . . .
F11 F 0.56545(13) 0.97759(12) 0.68171(10) 0.0315(4) Uani 1 1 d . . .
F12 F 0.76692(13) 1.30984(12) 0.94564(10) 0.0307(3) Uani 1 1 d . . .
C45 C 0.5660(2) 1.2512(2) 0.90231(18) 0.0269(6) Uani 1 1 d . . .
C46 C 0.4660(2) 1.0860(2) 0.77094(19) 0.0299(6) Uani 1 1 d . . .
C47 C 0.4631(2) 1.1771(2) 0.8434(2) 0.0303(6) Uani 1 1 d . . .
F15 F 0.56326(13) 1.34041(12) 0.97567(11) 0.0335(4) Uani 1 1 d . . .
F14 F 0.36095(14) 1.19500(15) 0.85721(12) 0.0413(4) Uani 1 1 d . . .
F13 F 0.36736(13) 1.01245(14) 0.71173(12) 0.0400(4) 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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
N2 Ge1 N1 93.91(9) . . ?
F5 C6 C5 114.2(2) . . ?
F5 C6 C1 120.4(2) . . ?
C5 C6 C1 125.4(2) . . ?
F4 C5 C6 120.7(2) . . ?
F4 C5 C4 119.6(2) . . ?
C6 C5 C4 119.6(2) . . ?
F2 C3 C2 121.3(2) . . ?
F2 C3 C4 119.2(2) . . ?
C2 C3 C4 119.5(2) . . ?
C6 C1 C2 111.7(2) . . ?
C6 C1 B1 128.4(2) . . ?
C2 C1 B1 119.8(2) . . ?
F3 C4 C3 120.5(2) . . ?
F3 C4 C5 121.1(2) . . ?
C3 C4 C5 118.4(2) . . ?
F1 C2 C3 115.4(2) . . ?
F1 C2 C1 119.2(2) . . ?
C3 C2 C1 125.4(2) . . ?
C8 C7 C12 113.1(2) . . ?
C8 C7 B1 120.2(2) . . ?
C12 C7 B1 126.2(2) . . ?
F10 C12 C11 115.0(3) . . ?
F10 C12 C7 121.3(2) . . ?
C11 C12 C7 123.7(3) . . ?
F6 C8 C9 114.7(2) . . ?
F6 C8 C7 120.1(2) . . ?
C9 C8 C7 125.2(3) . . ?
F9 C11 C10 119.5(3) . . ?
F9 C11 C12 120.4(3) . . ?
C10 C11 C12 120.1(3) . . ?
F8 C10 C11 120.7(3) . . ?
F8 C10 C9 120.2(3) . . ?
C11 C10 C9 119.0(3) . . ?
F7 C9 C10 120.1(3) . . ?
F7 C9 C8 121.0(3) . . ?
C10 C9 C8 118.9(3) . . ?
C13 B1 C1 106.7(2) . . ?
C13 B1 C42 113.5(2) . . ?
C1 B1 C42 113.5(2) . . ?
C13 B1 C7 109.4(2) . . ?
C1 B1 C7 112.1(2) . . ?
C42 B1 C7 101.8(2) . . ?
N1 C14 C15 119.8(2) . . ?
N1 C14 C13 119.3(2) . . ?
C15 C14 C13 120.8(2) . . ?
C14 C13 B1 119.7(2) . . ?
C16 C15 C14 128.7(2) . . ?
N2 C16 C15 121.5(2) . . ?
N2 C16 C17 119.4(2) . . ?
C15 C16 C17 119.1(2) . . ?
C14 N1 C18 119.6(2) . . ?
C14 N1 Ge1 128.52(17) . . ?
C18 N1 Ge1 111.68(15) . . ?
C16 N2 C30 118.7(2) . . ?
C16 N2 Ge1 127.40(17) . . ?
C30 N2 Ge1 113.84(16) . . ?
C19 C27 C29 112.6(2) . . ?
C19 C27 C28 110.7(2) . . ?
C29 C27 C28 110.7(2) . . ?
C23 C24 C25 110.5(2) . . ?
C23 C24 C26 112.6(2) . . ?
C25 C24 C26 110.1(2) . . ?
C21 C22 C23 121.3(2) . . ?
C19 C18 C23 122.9(2) . . ?
C19 C18 N1 118.3(2) . . ?
C23 C18 N1 118.7(2) . . ?
C22 C23 C18 117.1(2) . . ?
C22 C23 C24 120.9(2) . . ?
C18 C23 C24 121.9(2) . . ?
C20 C19 C18 117.3(2) . . ?
C20 C19 C27 119.5(2) . . ?
C18 C19 C27 123.2(2) . . ?
C21 C20 C19 121.0(2) . . ?
C20 C21 C22 120.5(2) . . ?
C33 C32 C31 121.5(3) . . ?
C33 C34 C35 121.2(3) . . ?
C34 C35 C30 117.0(2) . . ?
C34 C35 C36 120.8(2) . . ?
C30 C35 C36 122.2(2) . . ?
C35 C30 C31 123.2(2) . . ?
C35 C30 N2 119.0(2) . . ?
C31 C30 N2 117.8(2) . . ?
C35 C36 C37 113.5(2) . . ?
C35 C36 C38 110.4(2) . . ?
C37 C36 C38 110.2(2) . . ?
C32 C31 C30 116.6(2) . . ?
C32 C31 C39 120.6(2) . . ?
C30 C31 C39 122.8(2) . . ?
C32 C33 C34 120.3(2) . . ?
C40 C39 C41 109.3(3) . . ?
C40 C39 C31 111.6(3) . . ?
C41 C39 C31 112.2(3) . . ?
C43 C42 C44 112.8(2) . . ?
C43 C42 B1 126.9(2) . . ?
C44 C42 B1 120.1(2) . . ?
F12 C44 C45 116.4(2) . . ?
F12 C44 C42 119.0(2) . . ?
C45 C44 C42 124.6(2) . . ?
F11 C43 C42 121.3(2) . . ?
F11 C43 C46 114.2(2) . . ?
C42 C43 C46 124.6(2) . . ?
F15 C45 C44 121.0(2) . . ?
F15 C45 C47 119.5(2) . . ?
C44 C45 C47 119.5(2) . . ?
F13 C46 C47 120.7(2) . . ?
F13 C46 C43 120.0(2) . . ?
C47 C46 C43 119.3(2) . . ?
F14 C47 C46 120.4(3) . . ?
F14 C47 C45 120.4(2) . . ?
C46 C47 C45 119.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N2 1.873(2) . ?
Ge1 N1 1.881(2) . ?
F1 C2 1.363(3) . ?
F2 C3 1.350(3) . ?
F5 C6 1.370(3) . ?
F6 C8 1.361(3) . ?
F4 C5 1.346(3) . ?
F3 C4 1.345(3) . ?
C6 C5 1.375(4) . ?
C6 C1 1.389(3) . ?
C5 C4 1.379(4) . ?
C3 C2 1.375(4) . ?
C3 C4 1.375(4) . ?
C1 C2 1.398(3) . ?
C1 B1 1.661(4) . ?
F10 C12 1.347(3) . ?
F9 C11 1.351(3) . ?
F7 C9 1.346(3) . ?
F8 C10 1.349(3) . ?
C7 C8 1.387(4) . ?
C7 C12 1.395(4) . ?
C7 B1 1.663(4) . ?
C12 C11 1.383(4) . ?
C8 C9 1.381(4) . ?
C11 C10 1.373(4) . ?
C10 C9 1.375(4) . ?
B1 C13 1.657(4) . ?
B1 C42 1.662(4) . ?
C14 N1 1.361(3) . ?
C14 C15 1.395(3) . ?
C14 C13 1.506(4) . ?
C15 C16 1.383(4) . ?
C16 N2 1.361(3) . ?
C16 C17 1.499(3) . ?
N1 C18 1.459(3) . ?
N2 C30 1.458(3) . ?
C27 C19 1.522(4) . ?
C27 C29 1.526(4) . ?
C27 C28 1.537(4) . ?
C24 C23 1.522(4) . ?
C24 C25 1.523(4) . ?
C24 C26 1.535(4) . ?
C22 C21 1.389(4) . ?
C22 C23 1.391(4) . ?
C18 C19 1.402(4) . ?
C18 C23 1.407(3) . ?
C19 C20 1.401(3) . ?
C20 C21 1.375(4) . ?
C37 C36 1.526(4) . ?
C32 C33 1.382(4) . ?
C32 C31 1.390(4) . ?
C34 C33 1.386(4) . ?
C34 C35 1.392(4) . ?
C35 C30 1.402(4) . ?
C35 C36 1.521(4) . ?
C30 C31 1.412(4) . ?
C36 C38 1.533(4) . ?
C31 C39 1.530(4) . ?
C39 C40 1.517(5) . ?
C39 C41 1.526(4) . ?
C42 C43 1.381(4) . ?
C42 C44 1.399(4) . ?
C44 F12 1.357(3) . ?
C44 C45 1.367(4) . ?
C43 F11 1.359(3) . ?
C43 C46 1.393(4) . ?
C45 F15 1.349(3) . ?
C45 C47 1.380(4) . ?
C46 F13 1.346(3) . ?
C46 C47 1.360(4) . ?
C47 F14 1.350(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F5 C6 C5 F4 -2.2(4) . . . . ?
C1 C6 C5 F4 -179.8(2) . . . . ?
F5 C6 C5 C4 176.6(2) . . . . ?
C1 C6 C5 C4 -1.0(4) . . . . ?
F5 C6 C1 C2 -176.2(2) . . . . ?
C5 C6 C1 C2 1.3(4) . . . . ?
F5 C6 C1 B1 -0.9(4) . . . . ?
C5 C6 C1 B1 176.6(3) . . . . ?
F2 C3 C4 F3 0.7(4) . . . . ?
C2 C3 C4 F3 -179.8(2) . . . . ?
F2 C3 C4 C5 -177.9(2) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
F4 C5 C4 F3 -0.3(4) . . . . ?
C6 C5 C4 F3 -179.1(2) . . . . ?
F4 C5 C4 C3 178.3(2) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
F2 C3 C2 F1 -3.6(4) . . . . ?
C4 C3 C2 F1 176.9(2) . . . . ?
F2 C3 C2 C1 178.2(2) . . . . ?
C4 C3 C2 C1 -1.3(4) . . . . ?
C6 C1 C2 F1 -178.3(2) . . . . ?
B1 C1 C2 F1 6.0(3) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
B1 C1 C2 C3 -175.9(2) . . . . ?
C8 C7 C12 F10 177.6(2) . . . . ?
B1 C7 C12 F10 6.2(4) . . . . ?
C8 C7 C12 C11 -0.5(4) . . . . ?
B1 C7 C12 C11 -172.0(2) . . . . ?
C12 C7 C8 F6 -177.3(2) . . . . ?
B1 C7 C8 F6 -5.3(3) . . . . ?
C12 C7 C8 C9 1.2(4) . . . . ?
B1 C7 C8 C9 173.2(2) . . . . ?
F10 C12 C11 F9 -0.2(4) . . . . ?
C7 C12 C11 F9 178.1(2) . . . . ?
F10 C12 C11 C10 -178.6(2) . . . . ?
C7 C12 C11 C10 -0.3(4) . . . . ?
F9 C11 C10 F8 0.2(4) . . . . ?
C12 C11 C10 F8 178.6(2) . . . . ?
F9 C11 C10 C9 -177.8(2) . . . . ?
C12 C11 C10 C9 0.5(4) . . . . ?
F8 C10 C9 F7 0.5(4) . . . . ?
C11 C10 C9 F7 178.6(2) . . . . ?
F8 C10 C9 C8 -178.0(2) . . . . ?
C11 C10 C9 C8 0.0(4) . . . . ?
F6 C8 C9 F7 -0.9(4) . . . . ?
C7 C8 C9 F7 -179.5(2) . . . . ?
F6 C8 C9 C10 177.6(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C6 C1 B1 C13 -115.6(3) . . . . ?
C2 C1 B1 C13 59.4(3) . . . . ?
C6 C1 B1 C42 10.2(4) . . . . ?
C2 C1 B1 C42 -174.9(2) . . . . ?
C6 C1 B1 C7 124.7(3) . . . . ?
C2 C1 B1 C7 -60.3(3) . . . . ?
C8 C7 B1 C13 55.3(3) . . . . ?
C12 C7 B1 C13 -133.8(3) . . . . ?
C8 C7 B1 C1 173.4(2) . . . . ?
C12 C7 B1 C1 -15.8(3) . . . . ?
C8 C7 B1 C42 -65.1(3) . . . . ?
C12 C7 B1 C42 105.8(3) . . . . ?
N1 C14 C13 B1 177.2(2) . . . . ?
C15 C14 C13 B1 -1.4(3) . . . . ?
C1 B1 C13 C14 63.5(3) . . . . ?
C42 B1 C13 C14 -62.2(3) . . . . ?
C7 B1 C13 C14 -175.0(2) . . . . ?
N1 C14 C15 C16 -3.3(4) . . . . ?
C13 C14 C15 C16 175.3(2) . . . . ?
C14 C15 C16 N2 1.4(4) . . . . ?
C14 C15 C16 C17 -179.6(2) . . . . ?
C15 C14 N1 C18 176.0(2) . . . . ?
C13 C14 N1 C18 -2.6(3) . . . . ?
C15 C14 N1 Ge1 1.3(3) . . . . ?
C13 C14 N1 Ge1 -177.23(17) . . . . ?
N2 Ge1 N1 C14 1.3(2) . . . . ?
N2 Ge1 N1 C18 -173.70(16) . . . . ?
C15 C16 N2 C30 -173.8(2) . . . . ?
C17 C16 N2 C30 7.2(3) . . . . ?
C15 C16 N2 Ge1 2.3(3) . . . . ?
C17 C16 N2 Ge1 -176.69(17) . . . . ?
N1 Ge1 N2 C16 -3.1(2) . . . . ?
N1 Ge1 N2 C30 173.16(16) . . . . ?
C14 N1 C18 C19 -94.9(3) . . . . ?
Ge1 N1 C18 C19 80.6(2) . . . . ?
C14 N1 C18 C23 88.2(3) . . . . ?
Ge1 N1 C18 C23 -96.3(2) . . . . ?
C21 C22 C23 C18 -0.5(4) . . . . ?
C21 C22 C23 C24 177.5(2) . . . . ?
C19 C18 C23 C22 1.1(4) . . . . ?
N1 C18 C23 C22 177.8(2) . . . . ?
C19 C18 C23 C24 -176.8(2) . . . . ?
N1 C18 C23 C24 -0.1(4) . . . . ?
C25 C24 C23 C22 -84.9(3) . . . . ?
C26 C24 C23 C22 38.8(3) . . . . ?
C25 C24 C23 C18 92.9(3) . . . . ?
C26 C24 C23 C18 -143.4(3) . . . . ?
C23 C18 C19 C20 -1.1(4) . . . . ?
N1 C18 C19 C20 -177.8(2) . . . . ?
C23 C18 C19 C27 178.2(2) . . . . ?
N1 C18 C19 C27 1.5(4) . . . . ?
C29 C27 C19 C20 -51.0(3) . . . . ?
C28 C27 C19 C20 73.6(3) . . . . ?
C29 C27 C19 C18 129.7(3) . . . . ?
C28 C27 C19 C18 -105.7(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C27 C19 C20 C21 -178.8(3) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C23 C22 C21 C20 0.0(4) . . . . ?
C33 C34 C35 C30 1.6(4) . . . . ?
C33 C34 C35 C36 -177.6(2) . . . . ?
C34 C35 C30 C31 -3.5(4) . . . . ?
C36 C35 C30 C31 175.7(2) . . . . ?
C34 C35 C30 N2 178.9(2) . . . . ?
C36 C35 C30 N2 -2.0(3) . . . . ?
C16 N2 C30 C35 -88.6(3) . . . . ?
Ge1 N2 C30 C35 94.8(2) . . . . ?
C16 N2 C30 C31 93.7(3) . . . . ?
Ge1 N2 C30 C31 -82.9(2) . . . . ?
C34 C35 C36 C37 -40.1(3) . . . . ?
C30 C35 C36 C37 140.8(2) . . . . ?
C34 C35 C36 C38 84.2(3) . . . . ?
C30 C35 C36 C38 -94.9(3) . . . . ?
C33 C32 C31 C30 -0.9(4) . . . . ?
C33 C32 C31 C39 179.9(3) . . . . ?
C35 C30 C31 C32 3.1(4) . . . . ?
N2 C30 C31 C32 -179.2(2) . . . . ?
C35 C30 C31 C39 -177.7(3) . . . . ?
N2 C30 C31 C39 0.0(4) . . . . ?
C31 C32 C33 C34 -0.9(4) . . . . ?
C35 C34 C33 C32 0.5(4) . . . . ?
C32 C31 C39 C40 83.2(4) . . . . ?
C30 C31 C39 C40 -95.9(3) . . . . ?
C32 C31 C39 C41 -39.8(4) . . . . ?
C30 C31 C39 C41 141.0(3) . . . . ?
C13 B1 C42 C43 -7.5(4) . . . . ?
C1 B1 C42 C43 -129.4(3) . . . . ?
C7 B1 C42 C43 110.0(3) . . . . ?
C13 B1 C42 C44 178.3(2) . . . . ?
C1 B1 C42 C44 56.3(3) . . . . ?
C7 B1 C42 C44 -64.3(3) . . . . ?
C43 C42 C44 F12 -178.7(2) . . . . ?
B1 C42 C44 F12 -3.7(3) . . . . ?
C43 C42 C44 C45 2.7(4) . . . . ?
B1 C42 C44 C45 177.6(2) . . . . ?
C44 C42 C43 F11 177.4(2) . . . . ?
B1 C42 C43 F11 2.9(4) . . . . ?
C44 C42 C43 C46 -1.9(4) . . . . ?
B1 C42 C43 C46 -176.5(2) . . . . ?
F12 C44 C45 F15 -1.6(4) . . . . ?
C42 C44 C45 F15 177.2(2) . . . . ?
F12 C44 C45 C47 178.9(2) . . . . ?
C42 C44 C45 C47 -2.3(4) . . . . ?
F11 C43 C46 F13 0.7(4) . . . . ?
C42 C43 C46 F13 -179.9(2) . . . . ?
F11 C43 C46 C47 -178.5(2) . . . . ?
C42 C43 C46 C47 0.9(4) . . . . ?
F13 C46 C47 F14 0.2(4) . . . . ?
C43 C46 C47 F14 179.4(2) . . . . ?
F13 C46 C47 C45 -179.5(2) . . . . ?
C43 C46 C47 C45 -0.3(4) . . . . ?
F15 C45 C47 F14 1.8(4) . . . . ?
C44 C45 C47 F14 -178.7(2) . . . . ?
F15 C45 C47 C46 -178.5(2) . . . . ?
C44 C45 C47 C46 1.0(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126942
