#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:39:22 +0300 (Fri, 05 May 2023) $
#$Revision: 283131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/11/7131189.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_7131189
loop_
_publ_author_name
'Li, Tong'
'Zhang, Li'
'He, Yuhao'
'Chen, Yizhen'
'Wang, Dongmin'
'Liu, Jingjing'
'Tan, Gengwen'
_publ_section_title
;
 A germanimidoyl chloride: synthesis, characterization and reactivity.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1533
_journal_page_last               1536
_journal_paper_doi               10.1039/d2cc05970c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C117 H124 B F24 Ge N4'
_chemical_formula_weight         2125.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                93.952(2)
_cell_angle_beta                 96.523(2)
_cell_angle_gamma                96.935(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8141(5)
_cell_length_b                   19.1127(10)
_cell_length_c                   27.1321(15)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      53.90
_cell_measurement_theta_min      2.39
_cell_volume                     5511.3(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      138(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            98139
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.989
_diffrn_reflns_theta_min         2.033
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             2214
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1482
_refine_ls_number_reflns         20104
_refine_ls_number_restraints     409
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0801P)²+5.5389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17918
_reflns_number_total             20104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05970c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7131185--7131189.cif.'
_cod_database_code               7131189
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.891
loop_
_space_group_symop_operation_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_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 0.69338(2) 0.70954(2) 0.73255(2) 0.02226(10) Uani 1 1 d . . . . .
N1 N 0.77039(17) 0.63242(9) 0.74311(7) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.80379(18) 0.60267(10) 0.69953(7) 0.0294(4) Uani 1 1 d . . . . .
N3 N 0.78469(19) 0.63679(10) 0.66159(7) 0.0294(4) Uani 1 1 d . . . . .
N4 N 0.73223(17) 0.69813(10) 0.66961(7) 0.0249(4) Uani 1 1 d . . . . .
B1 B 0.8138(2) 0.24944(13) 0.72947(9) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.68641(19) 0.79723(11) 0.77051(7) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.78217(19) 0.85371(11) 0.78441(7) 0.0200(4) Uani 1 1 d . . . . .
C3 C 0.7501(2) 0.91812(11) 0.80300(8) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.6259(2) 0.92797(12) 0.80720(8) 0.0257(5) Uani 1 1 d . . . . .
H4 H 0.6057 0.9730 0.8181 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5322(2) 0.87092(11) 0.79512(8) 0.0233(4) Uani 1 1 d . . . . .
C6 C 0.56492(19) 0.80608(11) 0.77867(8) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.9740(2) 0.93415(11) 0.80294(9) 0.0254(5) Uani 1 1 d . . . . .
H7A H 1.0154 0.9569 0.7763 0.030 Uiso 1 1 calc R U . . .
H7B H 1.0367 0.9364 0.8327 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8631(2) 0.97401(12) 0.81557(9) 0.0281(5) Uani 1 1 d . . . . .
C9 C 0.8494(3) 1.03544(14) 0.78308(13) 0.0460(7) Uani 1 1 d . . . . .
H9A H 0.8450 1.0183 0.7480 0.069 Uiso 1 1 calc R U . . .
H9B H 0.9220 1.0719 0.7918 0.069 Uiso 1 1 calc R U . . .
H9C H 0.7725 1.0556 0.7886 0.069 Uiso 1 1 calc R U . . .
C10 C 0.8781(3) 1.00150(16) 0.87075(11) 0.0457(7) Uani 1 1 d . . . . .
H10A H 0.8059 1.0255 0.8774 0.069 Uiso 1 1 calc R U . . .
H10B H 0.9553 1.0349 0.8785 0.069 Uiso 1 1 calc R U . . .
H10C H 0.8827 0.9617 0.8915 0.069 Uiso 1 1 calc R U . . .
C11 C 0.3430(2) 0.78922(12) 0.77645(9) 0.0289(5) Uani 1 1 d . . . . .
H11A H 0.2839 0.7683 0.7984 0.035 Uiso 1 1 calc R U . . .
H11B H 0.2982 0.7869 0.7424 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3909(2) 0.86749(12) 0.79555(9) 0.0270(5) Uani 1 1 d . . . . .
C13 C 0.3369(2) 0.91724(14) 0.75924(10) 0.0368(6) Uani 1 1 d . . . . .
H13A H 0.3686 0.9664 0.7713 0.055 Uiso 1 1 calc R U . . .
H13B H 0.2451 0.9103 0.7569 0.055 Uiso 1 1 calc R U . . .
H13C H 0.3626 0.9068 0.7263 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3554(2) 0.88732(15) 0.84743(10) 0.0379(6) Uani 1 1 d . . . . .
H14A H 0.3880 0.8554 0.8710 0.057 Uiso 1 1 calc R U . . .
H14B H 0.2638 0.8831 0.8460 0.057 Uiso 1 1 calc R U . . .
H14C H 0.3917 0.9361 0.8585 0.057 Uiso 1 1 calc R U . . .
C15 C 0.92396(19) 0.85574(11) 0.78537(8) 0.0218(4) Uani 1 1 d . . . . .
C16 C 0.97400(19) 0.80254(11) 0.81960(8) 0.0228(4) Uani 1 1 d . . . . .
C17 C 0.9853(2) 0.80626(12) 0.87118(8) 0.0262(5) Uani 1 1 d . . . . .
H17 H 0.9496 0.8418 0.8890 0.031 Uiso 1 1 calc R U . . .
C18 C 1.0489(2) 0.75810(13) 0.89709(9) 0.0296(5) Uani 1 1 d . . . . .
C19 C 1.0921(2) 0.70369(13) 0.86918(9) 0.0311(5) Uani 1 1 d . . . . .
H19 H 1.1327 0.6694 0.8863 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0779(2) 0.69810(12) 0.81757(9) 0.0289(5) Uani 1 1 d . . . . .
H20 H 1.1061 0.6598 0.7997 0.035 Uiso 1 1 calc R U . . .
C21 C 1.02175(19) 0.74938(11) 0.79239(8) 0.0240(4) Uani 1 1 d . . . . .
C22 C 1.01359(19) 0.76576(12) 0.74009(8) 0.0242(4) Uani 1 1 d . . . . .
C23 C 1.0581(2) 0.73423(13) 0.69878(9) 0.0294(5) Uani 1 1 d . . . . .
H23 H 1.0878 0.6895 0.7001 0.035 Uiso 1 1 calc R U . . .
C24 C 1.0580(2) 0.76961(14) 0.65583(9) 0.0338(5) Uani 1 1 d . . . . .
H24 H 1.0882 0.7482 0.6277 0.041 Uiso 1 1 calc R U . . .
C25 C 1.0154(2) 0.83552(14) 0.65221(9) 0.0307(5) Uani 1 1 d . . . . .
C26 C 0.9632(2) 0.86402(13) 0.69281(8) 0.0272(5) Uani 1 1 d . . . . .
H26 H 0.9278 0.9070 0.6908 0.033 Uiso 1 1 calc R U . . .
C27 C 0.96320(19) 0.82931(12) 0.73591(8) 0.0230(4) Uani 1 1 d . . . . .
C28 C 1.0844(2) 0.76900(15) 0.95363(9) 0.0388(6) Uani 1 1 d . . . . .
C29 C 1.0643(3) 0.69943(16) 0.97825(11) 0.0478(7) Uani 1 1 d . . . . .
H29A H 1.0910 0.7081 1.0141 0.072 Uiso 1 1 calc R U . . .
H29B H 1.1139 0.6654 0.9639 0.072 Uiso 1 1 calc R U . . .
H29C H 0.9751 0.6803 0.9725 0.072 Uiso 1 1 calc R U . . .
C30 C 1.2251(3) 0.7982(2) 0.96269(11) 0.0550(8) Uani 1 1 d . . . . .
H30A H 1.2529 0.8042 0.9986 0.082 Uiso 1 1 calc R U . . .
H30B H 1.2383 0.8440 0.9486 0.082 Uiso 1 1 calc R U . . .
H30C H 1.2734 0.7649 0.9467 0.082 Uiso 1 1 calc R U . . .
C31 C 1.0122(3) 0.82235(17) 0.97858(10) 0.0494(7) Uani 1 1 d . . . . .
H31A H 0.9219 0.8065 0.9714 0.074 Uiso 1 1 calc R U . . .
H31B H 1.0314 0.8686 0.9658 0.074 Uiso 1 1 calc R U . . .
H31C H 1.0368 0.8262 1.0147 0.074 Uiso 1 1 calc R U . . .
C32 C 1.0352(2) 0.87725(16) 0.60671(9) 0.0391(6) Uani 1 1 d . . . . .
C33 C 0.9980(3) 0.82836(19) 0.55860(10) 0.0522(8) Uani 1 1 d . . . . .
H33A H 1.0046 0.8562 0.5298 0.078 Uiso 1 1 calc R U . . .
H33B H 0.9114 0.8058 0.5578 0.078 Uiso 1 1 calc R U . . .
H33C H 1.0544 0.7919 0.5576 0.078 Uiso 1 1 calc R U . . .
C34 C 1.1758(3) 0.9057(2) 0.61071(11) 0.0544(8) Uani 1 1 d . . . . .
H34A H 1.1916 0.9321 0.5819 0.082 Uiso 1 1 calc R U . . .
H34B H 1.2253 0.8660 0.6115 0.082 Uiso 1 1 calc R U . . .
H34C H 1.2000 0.9370 0.6413 0.082 Uiso 1 1 calc R U . . .
C35 C 0.9594(3) 0.93963(18) 0.60414(11) 0.0511(7) Uani 1 1 d . . . . .
H35A H 0.9863 0.9729 0.6336 0.077 Uiso 1 1 calc R U . . .
H35B H 0.8700 0.9224 0.6030 0.077 Uiso 1 1 calc R U . . .
H35C H 0.9734 0.9637 0.5741 0.077 Uiso 1 1 calc R U . . .
C36 C 0.45758(19) 0.74734(11) 0.77639(8) 0.0230(4) Uani 1 1 d . . . . .
C37 C 0.45094(19) 0.69014(11) 0.73342(8) 0.0244(4) Uani 1 1 d . . . . .
C38 C 0.4157(2) 0.69430(12) 0.68210(8) 0.0265(5) Uani 1 1 d . . . . .
H38 H 0.4059 0.7388 0.6697 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3951(2) 0.63327(13) 0.64970(9) 0.0293(5) Uani 1 1 d . . . . .
C40 C 0.4166(2) 0.56881(13) 0.66943(9) 0.0334(5) Uani 1 1 d . . . . .
H40 H 0.4089 0.5275 0.6472 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4482(2) 0.56317(13) 0.71953(9) 0.0331(5) Uani 1 1 d . . . . .
H41 H 0.4620 0.5189 0.7315 0.040 Uiso 1 1 calc R U . . .
C42 C 0.4597(2) 0.62365(12) 0.75219(9) 0.0266(5) Uani 1 1 d . . . . .
C43 C 0.4758(2) 0.63253(12) 0.80664(9) 0.0280(5) Uani 1 1 d . . . . .
C44 C 0.4887(2) 0.58343(13) 0.84182(9) 0.0352(5) Uani 1 1 d . . . . .
H44 H 0.4824 0.5344 0.8319 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5109(2) 0.60792(14) 0.89173(10) 0.0375(6) Uani 1 1 d . . . . .
H45 H 0.5174 0.5746 0.9160 0.045 Uiso 1 1 calc R U . . .
C46 C 0.5240(2) 0.67976(14) 0.90771(9) 0.0332(5) Uani 1 1 d . . . . .
C47 C 0.5070(2) 0.72802(13) 0.87175(8) 0.0285(5) Uani 1 1 d . . . . .
H47 H 0.5141 0.7772 0.8816 0.034 Uiso 1 1 calc R U . . .
C48 C 0.4796(2) 0.70398(12) 0.82158(8) 0.0248(4) Uani 1 1 d . . . . .
C49 C 0.5651(3) 0.70391(16) 0.96291(9) 0.0408(6) Uani 1 1 d . . . . .
C50 C 0.6964(3) 0.6819(2) 0.97656(12) 0.0621(9) Uani 1 1 d . . . . .
H50A H 0.6903 0.6302 0.9747 0.093 Uiso 1 1 calc R U . . .
H50B H 0.7298 0.7015 1.0105 0.093 Uiso 1 1 calc R U . . .
H50C H 0.7527 0.7001 0.9532 0.093 Uiso 1 1 calc R U . . .
C51 C 0.4742(4) 0.6690(2) 0.99553(12) 0.0627(9) Uani 1 1 d . . . . .
H51A H 0.3901 0.6817 0.9861 0.094 Uiso 1 1 calc R U . . .
H51B H 0.5022 0.6852 1.0305 0.094 Uiso 1 1 calc R U . . .
H51C H 0.4717 0.6175 0.9909 0.094 Uiso 1 1 calc R U . . .
C52 C 0.5771(3) 0.78429(17) 0.97396(10) 0.0463(7) Uani 1 1 d . . . . .
H52A H 0.6372 0.8072 0.9537 0.069 Uiso 1 1 calc R U . . .
H52B H 0.6068 0.7968 1.0093 0.069 Uiso 1 1 calc R U . . .
H52C H 0.4950 0.8003 0.9659 0.069 Uiso 1 1 calc R U . . .
C53 C 0.3388(2) 0.63113(14) 0.59511(9) 0.0361(6) Uani 1 1 d . . . . .
C54 C 0.4102(3) 0.58677(17) 0.56124(11) 0.0507(7) Uani 1 1 d . . . . .
H54A H 0.4990 0.6067 0.5652 0.076 Uiso 1 1 calc R U . . .
H54B H 0.3743 0.5874 0.5265 0.076 Uiso 1 1 calc R U . . .
H54C H 0.4029 0.5379 0.5705 0.076 Uiso 1 1 calc R U . . .
C55 C 0.2016(3) 0.59623(17) 0.59148(11) 0.0499(7) Uani 1 1 d . . . . .
H55A H 0.1996 0.5489 0.6034 0.075 Uiso 1 1 calc R U . . .
H55B H 0.1632 0.5924 0.5567 0.075 Uiso 1 1 calc R U . . .
H55C H 0.1548 0.6252 0.6120 0.075 Uiso 1 1 calc R U . . .
C56 C 0.3393(3) 0.70488(15) 0.57652(10) 0.0405(6) Uani 1 1 d . . . . .
H56A H 0.2907 0.7329 0.5968 0.061 Uiso 1 1 calc R U . . .
H56B H 0.3017 0.7008 0.5417 0.061 Uiso 1 1 calc R U . . .
H56C H 0.4259 0.7282 0.5792 0.061 Uiso 1 1 calc R U . . .
C57 C 0.7779(2) 0.58900(11) 0.78404(8) 0.0251(4) Uani 1 1 d . . . . .
C58 C 0.7660(2) 0.51592(12) 0.77536(9) 0.0330(5) Uani 1 1 d . . . . .
H58 H 0.7467 0.4942 0.7424 0.040 Uiso 1 1 calc R U . . .
C59 C 0.7824(3) 0.47499(13) 0.81496(9) 0.0366(6) Uani 1 1 d . . . . .
H59 H 0.7748 0.4250 0.8087 0.044 Uiso 1 1 calc R U . . .
C60 C 0.8100(2) 0.50496(12) 0.86418(9) 0.0311(5) Uani 1 1 d . . . . .
C61 C 0.8163(2) 0.57791(12) 0.87162(9) 0.0304(5) Uani 1 1 d . . . . .
H61 H 0.8312 0.5996 0.9047 0.037 Uiso 1 1 calc R U . . .
C62 C 0.8014(2) 0.62027(12) 0.83220(9) 0.0284(5) Uani 1 1 d . . . . .
H62 H 0.8072 0.6702 0.8383 0.034 Uiso 1 1 calc R U . . .
C63 C 0.8379(2) 0.45884(12) 0.90705(9) 0.0426(6) Uani 1 1 d D U . . .
C64 C 0.7952(8) 0.3806(3) 0.8928(4) 0.076(2) Uani 0.5 1 d D U P A 1
H64A H 0.8348 0.3652 0.8639 0.114 Uiso 0.5 1 calc R U P A 1
H64B H 0.8195 0.3534 0.9209 0.114 Uiso 0.5 1 calc R U P A 1
H64C H 0.7037 0.3729 0.8845 0.114 Uiso 0.5 1 calc R U P A 1
C65 C 0.9796(4) 0.4691(5) 0.9219(3) 0.079(2) Uani 0.5 1 d D U P A 1
H65A H 1.0086 0.5194 0.9312 0.119 Uiso 0.5 1 calc R U P A 1
H65B H 1.0000 0.4418 0.9503 0.119 Uiso 0.5 1 calc R U P A 1
H65C H 1.0212 0.4528 0.8938 0.119 Uiso 0.5 1 calc R U P A 1
C66 C 0.7756(8) 0.4819(5) 0.9519(3) 0.075(2) Uani 0.5 1 d D U P A 1
H66A H 0.8024 0.5323 0.9615 0.113 Uiso 0.5 1 calc R U P A 1
H66B H 0.6842 0.4738 0.9434 0.113 Uiso 0.5 1 calc R U P A 1
H66C H 0.8000 0.4543 0.9798 0.113 Uiso 0.5 1 calc R U P A 1
C64A C 0.7467(6) 0.3907(3) 0.9018(3) 0.0530(17) Uani 0.5 1 d D U P A 2
H64D H 0.7478 0.3658 0.8690 0.080 Uiso 0.5 1 calc R U P A 2
H64E H 0.7719 0.3605 0.9279 0.080 Uiso 0.5 1 calc R U P A 2
H64F H 0.6618 0.4020 0.9049 0.080 Uiso 0.5 1 calc R U P A 2
C65A C 0.9703(4) 0.4389(4) 0.9052(3) 0.0594(17) Uani 0.5 1 d D U P A 2
H65D H 1.0308 0.4820 0.9086 0.089 Uiso 0.5 1 calc R U P A 2
H65E H 0.9909 0.4098 0.9326 0.089 Uiso 0.5 1 calc R U P A 2
H65F H 0.9740 0.4122 0.8734 0.089 Uiso 0.5 1 calc R U P A 2
C66A C 0.8343(7) 0.4964(4) 0.9582(2) 0.0574(18) Uani 0.5 1 d D U P A 2
H66D H 0.8926 0.5405 0.9622 0.086 Uiso 0.5 1 calc R U P A 2
H66E H 0.7491 0.5073 0.9611 0.086 Uiso 0.5 1 calc R U P A 2
H66F H 0.8591 0.4658 0.9841 0.086 Uiso 0.5 1 calc R U P A 2
C67 C 0.7001(2) 0.73346(12) 0.62594(8) 0.0260(5) Uani 1 1 d . . . . .
C68 C 0.7071(2) 0.70148(13) 0.57897(9) 0.0317(5) Uani 1 1 d . . . . .
H68 H 0.7336 0.6560 0.5755 0.038 Uiso 1 1 calc R U . . .
C69 C 0.6752(2) 0.73622(14) 0.53731(9) 0.0350(5) Uani 1 1 d . . . . .
H69 H 0.6809 0.7139 0.5054 0.042 Uiso 1 1 calc R U . . .
C70 C 0.6348(2) 0.80299(13) 0.54030(9) 0.0314(5) Uani 1 1 d . . . . .
C71 C 0.6287(2) 0.83366(12) 0.58810(9) 0.0305(5) Uani 1 1 d . . . . .
H71 H 0.6015 0.8790 0.5917 0.037 Uiso 1 1 calc R U . . .
C72 C 0.6614(2) 0.79968(12) 0.63052(8) 0.0280(5) Uani 1 1 d . . . . .
H72 H 0.6571 0.8220 0.6626 0.034 Uiso 1 1 calc R U . . .
C73 C 0.5997(3) 0.83833(14) 0.49247(9) 0.0385(6) Uani 1 1 d . . . . .
C74 C 0.7159(3) 0.8517(2) 0.46517(12) 0.0644(9) Uani 1 1 d . . . . .
H74A H 0.7481 0.8068 0.4579 0.097 Uiso 1 1 calc R U . . .
H74B H 0.7808 0.8842 0.4862 0.097 Uiso 1 1 calc R U . . .
H74C H 0.6931 0.8725 0.4340 0.097 Uiso 1 1 calc R U . . .
C75 C 0.4972(3) 0.78943(16) 0.45888(11) 0.0516(7) Uani 1 1 d . . . . .
H75A H 0.5269 0.7438 0.4516 0.077 Uiso 1 1 calc R U . . .
H75B H 0.4771 0.8110 0.4277 0.077 Uiso 1 1 calc R U . . .
H75C H 0.4218 0.7821 0.4758 0.077 Uiso 1 1 calc R U . . .
C76 C 0.5516(4) 0.90892(17) 0.50328(11) 0.0629(10) Uani 1 1 d . . . . .
H76A H 0.5304 0.9298 0.4719 0.094 Uiso 1 1 calc R U . . .
H76B H 0.6168 0.9410 0.5245 0.094 Uiso 1 1 calc R U . . .
H76C H 0.4766 0.9013 0.5204 0.094 Uiso 1 1 calc R U . . .
C77 C 0.7076(2) 0.25486(11) 0.76839(8) 0.0260(5) Uani 1 1 d . . . . .
C78 C 0.6946(2) 0.20843(12) 0.80559(8) 0.0285(5) Uani 1 1 d . . . . .
H78 H 0.7522 0.1749 0.8098 0.034 Uiso 1 1 calc R U . . .
C79 C 0.6007(2) 0.20912(12) 0.83685(9) 0.0316(5) Uani 1 1 d . . . . .
C80 C 0.5164(2) 0.25756(13) 0.83275(10) 0.0354(6) Uani 1 1 d . . . . .
H80 H 0.4526 0.2584 0.8541 0.042 Uiso 1 1 calc R U . . .
C81 C 0.5272(2) 0.30480(13) 0.79686(10) 0.0355(6) Uani 1 1 d . . . . .
C82 C 0.6200(2) 0.30334(12) 0.76496(9) 0.0310(5) Uani 1 1 d . . . . .
H82 H 0.6239 0.3362 0.7403 0.037 Uiso 1 1 calc R U . . .
C84 C 0.4370(3) 0.35833(16) 0.79429(13) 0.0508(7) Uani 1 1 d . . . . .
C85 C 0.8484(2) 0.32592(12) 0.70673(8) 0.0277(5) Uani 1 1 d . . . . .
C86 C 0.7705(2) 0.34777(12) 0.66742(9) 0.0314(5) Uani 1 1 d . . . . .
H86 H 0.6963 0.3176 0.6540 0.038 Uiso 1 1 calc R U . . .
C87 C 0.7982(2) 0.41238(13) 0.64736(9) 0.0326(5) Uani 1 1 d . . . . .
C88 C 0.9056(2) 0.45761(13) 0.66600(9) 0.0344(5) Uani 1 1 d . . . . .
H88 H 0.9255 0.5013 0.6521 0.041 Uiso 1 1 calc R U . . .
C89 C 0.9832(2) 0.43776(12) 0.70528(10) 0.0334(5) Uani 1 1 d . . . . .
C90 C 0.9552(2) 0.37290(12) 0.72509(9) 0.0305(5) Uani 1 1 d . . . . .
H90 H 1.0106 0.3605 0.7519 0.037 Uiso 1 1 calc R U . . .
C91 C 0.7078(3) 0.43281(15) 0.60663(11) 0.0464(7) Uani 1 1 d . . . . .
C93 C 0.7576(2) 0.18846(12) 0.68402(8) 0.0263(5) Uani 1 1 d . . . . .
C94 C 0.6656(2) 0.13246(12) 0.68897(8) 0.0282(5) Uani 1 1 d . . . . .
H94 H 0.6244 0.1327 0.7181 0.034 Uiso 1 1 calc R U . . .
C95 C 0.6324(2) 0.07635(12) 0.65260(9) 0.0299(5) Uani 1 1 d . . . . .
C96 C 0.6898(2) 0.07372(13) 0.60954(9) 0.0318(5) Uani 1 1 d . . . . .
H96 H 0.6690 0.0346 0.5852 0.038 Uiso 1 1 calc R U . . .
C97 C 0.7782(2) 0.12958(13) 0.60305(8) 0.0302(5) Uani 1 1 d . . . . .
C98 C 0.8103(2) 0.18615(12) 0.63920(8) 0.0289(5) Uani 1 1 d . . . . .
H98 H 0.8699 0.2244 0.6333 0.035 Uiso 1 1 calc R U . . .
C99 C 0.5363(3) 0.01647(14) 0.66044(10) 0.0406(6) Uani 1 1 d . . . . .
C100 C 0.8422(3) 0.13067(15) 0.55702(9) 0.0389(6) Uani 1 1 d . . . . .
C101 C 0.9431(2) 0.22456(11) 0.75741(8) 0.0258(5) Uani 1 1 d . . . . .
C102 C 1.0196(2) 0.18384(12) 0.73226(9) 0.0290(5) Uani 1 1 d . . . . .
H102 H 0.9959 0.1699 0.6979 0.035 Uiso 1 1 calc R U . . .
C103 C 1.1289(2) 0.16302(12) 0.75562(9) 0.0318(5) Uani 1 1 d . . . . .
C104 C 1.1670(2) 0.18172(13) 0.80537(10) 0.0343(5) Uani 1 1 d . . . . .
H104 H 1.2406 0.1667 0.8216 0.041 Uiso 1 1 calc R U . . .
C105 C 1.0948(2) 0.22305(14) 0.83114(9) 0.0342(5) Uani 1 1 d . . . . .
C106 C 0.9860(2) 0.24423(13) 0.80766(9) 0.0311(5) Uani 1 1 d . . . . .
H106 H 0.9392 0.2730 0.8263 0.037 Uiso 1 1 calc R U . . .
C1A C 0.3646(5) 0.3047(4) 0.65758(19) 0.116(2) Uani 1 1 d . . . . .
H1A1 H 0.4124 0.3025 0.6290 0.174 Uiso 1 1 calc R U . . .
H1A2 H 0.3798 0.2654 0.6779 0.174 Uiso 1 1 calc R U . . .
H1A3 H 0.3914 0.3497 0.6777 0.174 Uiso 1 1 calc R U . . .
C2A C 0.2247(5) 0.2991(2) 0.63903(16) 0.0842(12) Uani 1 1 d . . . . .
H2A1 H 0.1952 0.2507 0.6235 0.101 Uiso 1 1 calc R U . . .
H2A2 H 0.1779 0.3070 0.6678 0.101 Uiso 1 1 calc R U . . .
C3A C 0.1957(4) 0.3517(2) 0.60171(14) 0.0706(10) Uani 1 1 d . . . . .
H3A1 H 0.2144 0.4000 0.6186 0.085 Uiso 1 1 calc R U . . .
H3A2 H 0.2516 0.3484 0.5754 0.085 Uiso 1 1 calc R U . . .
C4A C 0.0628(4) 0.34071(19) 0.57803(15) 0.0664(9) Uani 1 1 d . . . . .
H4A1 H 0.0074 0.3385 0.6047 0.080 Uiso 1 1 calc R U . . .
H4A2 H 0.0474 0.2943 0.5583 0.080 Uiso 1 1 calc R U . . .
C5A C 0.0253(4) 0.3964(2) 0.54450(15) 0.0707(10) Uani 1 1 d . . . . .
H5A1 H -0.0646 0.3839 0.5315 0.085 Uiso 1 1 calc R U . . .
H5A2 H 0.0339 0.4421 0.5649 0.085 Uiso 1 1 calc R U . . .
C6A C 0.0983(4) 0.4068(3) 0.50096(16) 0.0803(12) Uani 1 1 d . . . . .
H6A1 H 0.1877 0.4188 0.5130 0.120 Uiso 1 1 calc R U . . .
H6A2 H 0.0689 0.4452 0.4826 0.120 Uiso 1 1 calc R U . . .
H6A3 H 0.0857 0.3630 0.4789 0.120 Uiso 1 1 calc R U . . .
C7A C 0.2132(7) 0.0251(3) 0.9766(3) 0.140(3) Uani 1 1 d D . . . .
H7A1 H 0.2264 0.0743 0.9682 0.210 Uiso 1 1 calc R U . . .
H7A2 H 0.1398 0.0181 0.9947 0.210 Uiso 1 1 calc R U . . .
H7A3 H 0.1991 -0.0066 0.9460 0.210 Uiso 1 1 calc R U . . .
C8A C 0.3256(5) 0.0091(3) 1.0083(2) 0.1056(17) Uani 1 1 d D . . . .
H8A1 H 0.3051 -0.0375 1.0213 0.127 Uiso 1 1 calc R U . . .
H8A2 H 0.3438 0.0449 1.0372 0.127 Uiso 1 1 calc R U . . .
C9A C 0.4413(5) 0.0076(2) 0.98380(15) 0.0889(15) Uani 1 1 d D . . . .
H9A1 H 0.4608 0.0540 0.9703 0.107 Uiso 1 1 calc R U . . .
H9A2 H 0.4232 -0.0286 0.9552 0.107 Uiso 1 1 calc R U . . .
F1 F 0.31959(16) 0.32942(10) 0.77814(9) 0.0709(6) Uani 1 1 d . . . . .
F2 F 0.4332(2) 0.39283(12) 0.83964(9) 0.0832(7) Uani 1 1 d . . . . .
F3 F 0.46745(18) 0.40880(10) 0.76520(9) 0.0691(6) Uani 1 1 d . . . . .
C83 C 0.5930(2) 0.15692(13) 0.87496(9) 0.0448(7) Uani 1 1 d D . . . .
F4 F 0.5368(5) 0.1758(5) 0.9139(2) 0.0696(17) Uani 0.5 1 d D U P B 1
F5 F 0.5326(6) 0.0948(3) 0.8561(4) 0.083(2) Uani 0.5 1 d D U P B 1
F6 F 0.7050(4) 0.1422(4) 0.8948(2) 0.0723(17) Uani 0.5 1 d D U P B 1
F4A F 0.5004(5) 0.1645(5) 0.9018(3) 0.086(2) Uani 0.5 1 d D U P B 2
F5A F 0.5743(6) 0.0905(2) 0.8557(3) 0.0621(15) Uani 0.5 1 d D U P B 2
F6A F 0.6968(5) 0.1625(4) 0.9066(2) 0.087(2) Uani 0.5 1 d D U P B 2
F7 F 0.6657(3) 0.38059(10) 0.57273(8) 0.0874(8) Uani 1 1 d . . . . .
F8 F 0.6090(2) 0.45608(16) 0.62436(9) 0.0915(8) Uani 1 1 d . . . . .
F9 F 0.7564(2) 0.48593(10) 0.58274(7) 0.0708(6) Uani 1 1 d . . . . .
C92 C 1.0978(3) 0.48498(12) 0.72744(9) 0.0474(7) Uani 1 1 d D . . . .
F10 F 1.1149(7) 0.4921(4) 0.77727(13) 0.087(2) Uani 0.5 1 d D U P C 1
F11 F 1.1102(11) 0.5506(3) 0.7134(3) 0.0669(18) Uani 0.5 1 d D U P C 1
F12 F 1.1978(6) 0.4566(5) 0.7145(2) 0.077(2) Uani 0.5 1 d D U P C 1
F10A F 1.0809(7) 0.5145(4) 0.77207(14) 0.0776(19) Uani 0.5 1 d D U P C 2
F11A F 1.1220(10) 0.5393(3) 0.7002(3) 0.0686(19) Uani 0.5 1 d D U P C 2
F12A F 1.2034(6) 0.4561(5) 0.7349(2) 0.0700(18) Uani 0.5 1 d D U P C 2
F13 F 0.4537(2) 0.03486(10) 0.68910(9) 0.0835(8) Uani 1 1 d . . . . .
F14 F 0.47323(17) -0.01508(10) 0.61813(7) 0.0598(5) Uani 1 1 d . . . . .
F15 F 0.5893(2) -0.03652(9) 0.68127(8) 0.0667(5) Uani 1 1 d . . . . .
F16 F 0.8056(2) 0.07384(11) 0.52536(7) 0.0742(6) Uani 1 1 d . . . . .
F17 F 0.96584(16) 0.13360(12) 0.56686(7) 0.0639(5) Uani 1 1 d . . . . .
F18 F 0.8238(2) 0.18666(11) 0.53210(7) 0.0666(5) Uani 1 1 d . . . . .
C109 C 1.2042(2) 0.11778(12) 0.72697(9) 0.0442(7) Uani 1 1 d D . . . .
F19 F 1.2257(6) 0.1371(4) 0.68280(17) 0.079(2) Uani 0.5 1 d D U P D 1
F20 F 1.1446(5) 0.05181(19) 0.7194(3) 0.0670(16) Uani 0.5 1 d D U P D 1
F21 F 1.3151(4) 0.1112(3) 0.7517(2) 0.0823(19) Uani 0.5 1 d D U P D 1
F19A F 1.1795(5) 0.1216(4) 0.67798(13) 0.0589(14) Uani 0.5 1 d D U P D 2
F20A F 1.1849(6) 0.0497(2) 0.7338(3) 0.0733(18) Uani 0.5 1 d D U P D 2
F21A F 1.3261(3) 0.1383(3) 0.7378(3) 0.088(2) Uani 0.5 1 d D U P D 2
C108 C 1.1367(2) 0.24516(15) 0.88441(11) 0.0571(7) Uani 1 1 d D U . . .
F23 F 1.0637(4) 0.2822(2) 0.90815(16) 0.0683(11) Uani 0.5 1 d D U P E 1
F24 F 1.2508(3) 0.2784(3) 0.89442(15) 0.0852(12) Uani 0.5 1 d D U P E 1
F25 F 1.1411(5) 0.1875(2) 0.91085(15) 0.0874(11) Uani 0.5 1 d D U P E 1
F23A F 1.2280(4) 0.2147(3) 0.90520(15) 0.0860(12) Uani 0.5 1 d D U P E 2
F24A F 1.1848(5) 0.3147(2) 0.88968(16) 0.0881(11) Uani 0.5 1 d D U P E 2
F25A F 1.0465(4) 0.2423(3) 0.91220(18) 0.0834(12) Uani 0.5 1 d D U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.5187 0.6907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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
N1 Ge1 N4 85.48(8) . . ?
N1 Ge1 C1 134.92(8) . . ?
N4 Ge1 C1 127.08(8) . . ?
N2 N1 C57 114.78(17) . . ?
N2 N1 Ge1 111.52(14) . . ?
C57 N1 Ge1 132.05(14) . . ?
N3 N2 N1 115.63(18) . . ?
N2 N3 N4 115.24(18) . . ?
N3 N4 C67 115.32(17) . . ?
N3 N4 Ge1 111.65(14) . . ?
C67 N4 Ge1 132.06(14) . . ?
C85 B1 C93 110.01(18) . . ?
C85 B1 C101 109.26(19) . . ?
C93 B1 C101 107.12(18) . . ?
C85 B1 C77 110.67(18) . . ?
C93 B1 C77 108.73(18) . . ?
C101 B1 C77 110.99(18) . . ?
C6 C1 C2 118.79(19) . . ?
C6 C1 Ge1 112.00(15) . . ?
C2 C1 Ge1 128.67(15) . . ?
C3 C2 C1 118.63(19) . . ?
C3 C2 C15 111.70(18) . . ?
C1 C2 C15 129.57(18) . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 C8 125.72(19) . . ?
C2 C3 C8 112.36(18) . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 118.94(19) . . ?
C6 C5 C12 111.37(19) . . ?
C4 C5 C12 129.67(19) . . ?
C1 C6 C5 122.4(2) . . ?
C1 C6 C36 125.26(19) . . ?
C5 C6 C36 112.07(18) . . ?
C15 C7 C8 109.54(17) . . ?
C15 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C15 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C3 C8 C9 109.8(2) . . ?
C3 C8 C10 111.0(2) . . ?
C9 C8 C10 109.6(2) . . ?
C3 C8 C7 103.19(17) . . ?
C9 C8 C7 111.2(2) . . ?
C10 C8 C7 111.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C36 C11 C12 108.66(17) . . ?
C36 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
C36 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
C5 C12 C13 110.41(19) . . ?
C5 C12 C14 112.55(19) . . ?
C13 C12 C14 108.52(19) . . ?
C5 C12 C11 102.51(17) . . ?
C13 C12 C11 110.0(2) . . ?
C14 C12 C11 112.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C15 C2 113.41(17) . . ?
C27 C15 C16 100.92(16) . . ?
C2 C15 C16 111.00(17) . . ?
C27 C15 C7 114.89(17) . . ?
C2 C15 C7 102.95(16) . . ?
C16 C15 C7 114.07(18) . . ?
C17 C16 C21 121.1(2) . . ?
C17 C16 C15 127.7(2) . . ?
C21 C16 C15 110.86(18) . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 117.7(2) . . ?
C17 C18 C28 121.4(2) . . ?
C19 C18 C28 120.5(2) . . ?
C20 C19 C18 122.4(2) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 119.0(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C16 119.2(2) . . ?
C20 C21 C22 132.0(2) . . ?
C16 C21 C22 108.33(19) . . ?
C27 C22 C23 119.2(2) . . ?
C27 C22 C21 108.62(19) . . ?
C23 C22 C21 131.7(2) . . ?
C24 C23 C22 118.6(2) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 122.8(2) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 117.8(2) . . ?
C24 C25 C32 120.5(2) . . ?
C26 C25 C32 121.6(2) . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 121.6(2) . . ?
C26 C27 C15 127.3(2) . . ?
C22 C27 C15 110.85(18) . . ?
C31 C28 C18 113.0(2) . . ?
C31 C28 C29 108.5(2) . . ?
C18 C28 C29 111.8(2) . . ?
C31 C28 C30 108.0(3) . . ?
C18 C28 C30 106.6(2) . . ?
C29 C28 C30 108.8(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C33 108.6(2) . . ?
C35 C32 C25 112.6(2) . . ?
C33 C32 C25 110.1(2) . . ?
C35 C32 C34 108.7(3) . . ?
C33 C32 C34 109.1(2) . . ?
C25 C32 C34 107.6(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 C36 C37 114.87(17) . . ?
C6 C36 C48 108.85(17) . . ?
C37 C36 C48 100.98(17) . . ?
C6 C36 C11 101.80(17) . . ?
C37 C36 C11 116.02(18) . . ?
C48 C36 C11 114.67(18) . . ?
C42 C37 C38 119.9(2) . . ?
C42 C37 C36 110.12(19) . . ?
C38 C37 C36 128.8(2) . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 118.0(2) . . ?
C38 C39 C53 123.6(2) . . ?
C40 C39 C53 118.2(2) . . ?
C41 C40 C39 122.9(2) . . ?
C41 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C40 C41 C42 118.7(2) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C41 C42 C37 120.0(2) . . ?
C41 C42 C43 130.9(2) . . ?
C37 C42 C43 109.1(2) . . ?
C44 C43 C48 120.5(2) . . ?
C44 C43 C42 130.9(2) . . ?
C48 C43 C42 108.59(19) . . ?
C45 C44 C43 118.3(2) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C44 C45 C46 122.5(2) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C47 118.1(2) . . ?
C45 C46 C49 119.7(2) . . ?
C47 C46 C49 122.0(2) . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C43 C48 C47 120.3(2) . . ?
C43 C48 C36 111.05(19) . . ?
C47 C48 C36 128.5(2) . . ?
C51 C49 C52 108.9(2) . . ?
C51 C49 C46 110.9(3) . . ?
C52 C49 C46 113.0(2) . . ?
C51 C49 C50 109.5(3) . . ?
C52 C49 C50 107.0(3) . . ?
C46 C49 C50 107.4(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 C39 112.5(2) . . ?
C56 C53 C54 108.7(2) . . ?
C39 C53 C54 111.0(2) . . ?
C56 C53 C55 108.4(2) . . ?
C39 C53 C55 107.1(2) . . ?
C54 C53 C55 109.0(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 120.1(2) . . ?
C62 C57 N1 119.68(19) . . ?
C58 C57 N1 120.2(2) . . ?
C59 C58 C57 119.6(2) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 121.9(2) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C61 C60 C59 116.9(2) . . ?
C61 C60 C63 122.2(2) . . ?
C59 C60 C63 120.8(2) . . ?
C60 C61 C62 122.1(2) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C57 C62 C61 119.3(2) . . ?
C57 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C64 C63 C66 108.7(3) . . ?
C64A C63 C66A 108.4(3) . . ?
C64 C63 C65 108.5(3) . . ?
C66 C63 C65 108.4(3) . . ?
C64A C63 C65A 108.0(3) . . ?
C66A C63 C65A 107.7(3) . . ?
C64 C63 C60 112.9(4) . . ?
C66 C63 C60 110.7(4) . . ?
C64A C63 C60 111.5(4) . . ?
C66A C63 C60 113.3(4) . . ?
C65 C63 C60 107.6(4) . . ?
C65A C63 C60 107.8(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C64A H64D 109.5 . . ?
C63 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C63 C65A H65D 109.5 . . ?
C63 C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C63 C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C63 C66A H66D 109.5 . . ?
C63 C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C63 C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C72 C67 C68 119.7(2) . . ?
C72 C67 N4 119.87(19) . . ?
C68 C67 N4 120.4(2) . . ?
C69 C68 C67 119.6(2) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 122.5(2) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 H69 118.8 . . ?
C69 C70 C71 116.5(2) . . ?
C69 C70 C73 119.8(2) . . ?
C71 C70 C73 123.7(2) . . ?
C72 C71 C70 121.9(2) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C67 C72 C71 119.9(2) . . ?
C67 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C76 C73 C75 108.6(3) . . ?
C76 C73 C74 108.4(3) . . ?
C75 C73 C74 109.3(3) . . ?
C76 C73 C70 112.0(2) . . ?
C75 C73 C70 109.3(2) . . ?
C74 C73 C70 109.3(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C82 115.1(2) . . ?
C78 C77 B1 121.87(19) . . ?
C82 C77 B1 122.9(2) . . ?
C79 C78 C77 122.9(2) . . ?
C79 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
C80 C79 C78 120.6(2) . . ?
C80 C79 C83 120.2(2) . . ?
C78 C79 C83 119.1(2) . . ?
C79 C80 C81 118.1(2) . . ?
C79 C80 H80 120.9 . . ?
C81 C80 H80 120.9 . . ?
C80 C81 C82 121.2(2) . . ?
C80 C81 C84 117.0(2) . . ?
C82 C81 C84 121.7(2) . . ?
C81 C82 C77 121.9(2) . . ?
C81 C82 H82 119.0 . . ?
C77 C82 H82 119.0 . . ?
F3 C84 F1 107.6(3) . . ?
F3 C84 F2 105.0(3) . . ?
F1 C84 F2 106.3(3) . . ?
F3 C84 C81 112.9(2) . . ?
F1 C84 C81 112.5(2) . . ?
F2 C84 C81 112.0(3) . . ?
C90 C85 C86 116.0(2) . . ?
C90 C85 B1 122.8(2) . . ?
C86 C85 B1 121.2(2) . . ?
C87 C86 C85 122.2(2) . . ?
C87 C86 H86 118.9 . . ?
C85 C86 H86 118.9 . . ?
C88 C87 C86 120.5(2) . . ?
C88 C87 C91 120.7(2) . . ?
C86 C87 C91 118.8(2) . . ?
C87 C88 C89 118.4(2) . . ?
C87 C88 H88 120.8 . . ?
C89 C88 H88 120.8 . . ?
C88 C89 C90 120.8(2) . . ?
C88 C89 C92 120.7(2) . . ?
C90 C89 C92 118.5(2) . . ?
C85 C90 C89 122.0(2) . . ?
C85 C90 H90 119.0 . . ?
C89 C90 H90 119.0 . . ?
F7 C91 F9 106.5(2) . . ?
F7 C91 F8 107.7(3) . . ?
F9 C91 F8 104.4(2) . . ?
F7 C91 C87 113.0(2) . . ?
F9 C91 C87 113.2(3) . . ?
F8 C91 C87 111.5(2) . . ?
C94 C93 C98 115.8(2) . . ?
C94 C93 B1 123.2(2) . . ?
C98 C93 B1 120.7(2) . . ?
C95 C94 C93 122.0(2) . . ?
C95 C94 H94 119.0 . . ?
C93 C94 H94 119.0 . . ?
C96 C95 C94 121.1(2) . . ?
C96 C95 C99 118.9(2) . . ?
C94 C95 C99 119.9(2) . . ?
C97 C96 C95 118.0(2) . . ?
C97 C96 H96 121.0 . . ?
C95 C96 H96 121.0 . . ?
C96 C97 C98 120.9(2) . . ?
C96 C97 C100 120.7(2) . . ?
C98 C97 C100 118.4(2) . . ?
C97 C98 C93 122.1(2) . . ?
C97 C98 H98 118.9 . . ?
C93 C98 H98 118.9 . . ?
F13 C99 F14 107.6(2) . . ?
F13 C99 F15 106.9(2) . . ?
F14 C99 F15 103.2(2) . . ?
F13 C99 C95 113.5(2) . . ?
F14 C99 C95 113.2(2) . . ?
F15 C99 C95 111.8(2) . . ?
F17 C100 F18 105.3(2) . . ?
F17 C100 F16 105.6(2) . . ?
F18 C100 F16 107.0(2) . . ?
F17 C100 C97 112.5(2) . . ?
F18 C100 C97 112.5(2) . . ?
F16 C100 C97 113.4(2) . . ?
C106 C101 C102 115.2(2) . . ?
C106 C101 B1 122.3(2) . . ?
C102 C101 B1 122.5(2) . . ?
C103 C102 C101 122.7(2) . . ?
C103 C102 H102 118.7 . . ?
C101 C102 H102 118.7 . . ?
C104 C103 C102 120.8(2) . . ?
C104 C103 C109 119.2(2) . . ?
C102 C103 C109 120.0(2) . . ?
C103 C104 C105 118.0(2) . . ?
C103 C104 H104 121.0 . . ?
C105 C104 H104 121.0 . . ?
C104 C105 C106 121.1(2) . . ?
C104 C105 C108 118.5(2) . . ?
C106 C105 C108 120.4(2) . . ?
C105 C106 C101 122.2(2) . . ?
C105 C106 H106 118.9 . . ?
C101 C106 H106 118.9 . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C3A C2A C1A 112.8(4) . . ?
C3A C2A H2A1 109.0 . . ?
C1A C2A H2A1 109.0 . . ?
C3A C2A H2A2 109.0 . . ?
C1A C2A H2A2 109.0 . . ?
H2A1 C2A H2A2 107.8 . . ?
C4A C3A C2A 113.5(4) . . ?
C4A C3A H3A1 108.9 . . ?
C2A C3A H3A1 108.9 . . ?
C4A C3A H3A2 108.9 . . ?
C2A C3A H3A2 108.9 . . ?
H3A1 C3A H3A2 107.7 . . ?
C3A C4A C5A 115.7(3) . . ?
C3A C4A H4A1 108.4 . . ?
C5A C4A H4A1 108.4 . . ?
C3A C4A H4A2 108.4 . . ?
C5A C4A H4A2 108.4 . . ?
H4A1 C4A H4A2 107.4 . . ?
C6A C5A C4A 116.2(4) . . ?
C6A C5A H5A1 108.2 . . ?
C4A C5A H5A1 108.2 . . ?
C6A C5A H5A2 108.2 . . ?
C4A C5A H5A2 108.2 . . ?
H5A1 C5A H5A2 107.4 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C8A C7A H7A1 109.5 . . ?
C8A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C8A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C7A C8A C9A 116.0(5) . . ?
C7A C8A H8A1 108.3 . . ?
C9A C8A H8A1 108.3 . . ?
C7A C8A H8A2 108.3 . . ?
C9A C8A H8A2 108.3 . . ?
H8A1 C8A H8A2 107.4 . . ?
C8A C9A C9A 116.6(5) . 2_657 ?
C8A C9A H9A1 108.1 . . ?
C9A C9A H9A1 108.1 2_657 . ?
C8A C9A H9A2 108.1 . . ?
C9A C9A H9A2 108.1 2_657 . ?
H9A1 C9A H9A2 107.3 . . ?
F4A C83 F6A 106.6(3) . . ?
F4A C83 F5A 106.2(3) . . ?
F6A C83 F5A 105.6(3) . . ?
F5 C83 F4 106.2(3) . . ?
F5 C83 F6 104.3(3) . . ?
F4 C83 F6 104.5(3) . . ?
F4A C83 C79 112.1(5) . . ?
F6A C83 C79 112.5(5) . . ?
F5A C83 C79 113.3(4) . . ?
F5 C83 C79 112.1(5) . . ?
F4 C83 C79 115.2(5) . . ?
F6 C83 C79 113.6(4) . . ?
F12A C92 F11A 106.5(3) . . ?
F11 C92 F12 105.9(3) . . ?
F11 C92 F10 105.4(3) . . ?
F12 C92 F10 104.9(3) . . ?
F12A C92 F10A 105.6(3) . . ?
F11A C92 F10A 104.9(3) . . ?
F12A C92 C89 117.2(5) . . ?
F11 C92 C89 116.6(5) . . ?
F11A C92 C89 111.4(5) . . ?
F12 C92 C89 108.3(5) . . ?
F10 C92 C89 114.8(4) . . ?
F10A C92 C89 110.3(4) . . ?
F20A C109 F21A 107.1(3) . . ?
F19 C109 F21 106.7(3) . . ?
F20A C109 F19A 105.5(3) . . ?
F21A C109 F19A 105.4(3) . . ?
F19 C109 F20 106.1(3) . . ?
F21 C109 F20 104.5(3) . . ?
F19 C109 C103 116.2(4) . . ?
F20A C109 C103 114.6(4) . . ?
F21A C109 C103 111.8(4) . . ?
F21 C109 C103 113.1(4) . . ?
F19A C109 C103 111.8(3) . . ?
F20 C109 C103 109.4(4) . . ?
F25A C108 F23A 109.3(3) . . ?
F24 C108 F23 107.0(3) . . ?
F24 C108 F25 103.0(3) . . ?
F23 C108 F25 102.6(3) . . ?
F25A C108 F24A 103.4(3) . . ?
F23A C108 F24A 103.0(3) . . ?
F25A C108 C105 114.0(3) . . ?
F23A C108 C105 116.1(3) . . ?
F24 C108 C105 115.5(3) . . ?
F23 C108 C105 116.9(3) . . ?
F25 C108 C105 110.2(3) . . ?
F24A C108 C105 109.6(3) . . ?
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 N1 1.8024(18) . ?
Ge1 N4 1.8094(18) . ?
Ge1 C1 1.920(2) . ?
N1 N2 1.381(3) . ?
N1 C57 1.432(3) . ?
N2 N3 1.267(3) . ?
N3 N4 1.377(3) . ?
N4 C67 1.433(3) . ?
B1 C85 1.644(3) . ?
B1 C93 1.646(3) . ?
B1 C101 1.651(3) . ?
B1 C77 1.654(3) . ?
C1 C6 1.385(3) . ?
C1 C2 1.402(3) . ?
C2 C3 1.395(3) . ?
C2 C15 1.526(3) . ?
C3 C4 1.394(3) . ?
C3 C8 1.514(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 C12 1.522(3) . ?
C6 C36 1.507(3) . ?
C7 C15 1.553(3) . ?
C7 C8 1.553(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(3) . ?
C8 C10 1.536(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C36 1.554(3) . ?
C11 C12 1.556(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.532(3) . ?
C12 C14 1.535(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C27 1.524(3) . ?
C15 C16 1.529(3) . ?
C16 C17 1.387(3) . ?
C16 C21 1.398(3) . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(3) . ?
C18 C28 1.532(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.469(3) . ?
C22 C27 1.396(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(3) . ?
C25 C32 1.536(3) . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C28 C31 1.525(4) . ?
C28 C29 1.532(4) . ?
C28 C30 1.542(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.527(4) . ?
C32 C33 1.536(4) . ?
C32 C34 1.540(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.532(3) . ?
C36 C48 1.539(3) . ?
C37 C42 1.411(3) . ?
C37 C38 1.412(3) . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.411(3) . ?
C39 C53 1.532(3) . ?
C40 C41 1.378(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.464(3) . ?
C43 C44 1.391(3) . ?
C43 C48 1.392(3) . ?
C44 C45 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.400(3) . ?
C46 C49 1.535(3) . ?
C47 C48 1.393(3) . ?
C47 H47 0.9500 . ?
C49 C51 1.522(4) . ?
C49 C52 1.532(4) . ?
C49 C50 1.542(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56 1.529(4) . ?
C53 C54 1.540(4) . ?
C53 C55 1.541(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.382(3) . ?
C57 C58 1.388(3) . ?
C58 C59 1.380(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.401(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(3) . ?
C60 C63 1.532(3) . ?
C61 C62 1.392(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.520(4) . ?
C63 C66 1.522(4) . ?
C63 C64A 1.524(4) . ?
C63 C66A 1.524(4) . ?
C63 C65 1.525(4) . ?
C63 C65A 1.530(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67 C72 1.382(3) . ?
C67 C68 1.389(3) . ?
C68 C69 1.381(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.398(3) . ?
C70 C73 1.535(3) . ?
C71 C72 1.392(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C76 1.525(4) . ?
C73 C75 1.529(4) . ?
C73 C74 1.534(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.397(3) . ?
C77 C82 1.402(3) . ?
C78 C79 1.396(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.377(3) . ?
C79 C83 1.488(4) . ?
C80 C81 1.378(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.400(4) . ?
C81 C84 1.496(4) . ?
C82 H82 0.9500 . ?
C84 F3 1.323(3) . ?
C84 F1 1.334(4) . ?
C84 F2 1.363(4) . ?
C85 C90 1.395(3) . ?
C85 C86 1.401(3) . ?
C86 C87 1.397(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.383(4) . ?
C87 C91 1.495(4) . ?
C88 C89 1.384(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.398(3) . ?
C89 C92 1.483(4) . ?
C90 H90 0.9500 . ?
C91 F7 1.311(4) . ?
C91 F9 1.329(3) . ?
C91 F8 1.331(4) . ?
C93 C94 1.395(3) . ?
C93 C98 1.401(3) . ?
C94 C95 1.390(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.385(3) . ?
C95 C99 1.494(3) . ?
C96 C97 1.379(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.392(3) . ?
C97 C100 1.495(3) . ?
C98 H98 0.9500 . ?
C99 F13 1.313(3) . ?
C99 F14 1.332(3) . ?
C99 F15 1.349(3) . ?
C100 F17 1.327(3) . ?
C100 F18 1.328(3) . ?
C100 F16 1.328(3) . ?
C101 C106 1.399(3) . ?
C101 C102 1.402(3) . ?
C102 C103 1.390(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.375(4) . ?
C103 C109 1.496(3) . ?
C104 C105 1.385(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.391(3) . ?
C105 C108 1.481(4) . ?
C106 H106 0.9500 . ?
C1A C2A 1.528(7) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A C3A 1.510(6) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.491(6) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.509(5) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.505(5) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A C8A 1.483(6) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C9A 1.485(5) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C9A 1.529(10) 2_657 ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C83 F4A 1.319(3) . ?
C83 F6A 1.323(4) . ?
C83 F5A 1.323(4) . ?
C83 F5 1.323(4) . ?
C83 F4 1.327(3) . ?
C83 F6 1.339(3) . ?
C92 F12A 1.329(4) . ?
C92 F11 1.331(4) . ?
C92 F11A 1.333(3) . ?
C92 F12 1.337(4) . ?
C92 F10 1.339(4) . ?
C92 F10A 1.342(4) . ?
C109 F19 1.316(4) . ?
C109 F20A 1.321(3) . ?
C109 F21A 1.323(3) . ?
C109 F21 1.331(3) . ?
C109 F19A 1.335(3) . ?
C109 F20 1.336(3) . ?
C108 F25A 1.297(3) . ?
C108 F23A 1.300(3) . ?
C108 F24 1.308(3) . ?
C108 F23 1.314(3) . ?
C108 F25 1.359(3) . ?
C108 F24A 1.359(3) . ?
