#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:25:45 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134551.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_7134551
loop_
_publ_author_name
'Shan, Changkai'
'Dai, Chenshu'
'Yao, Shenglai'
'Zhu, Jun'
'Driess, Matthias'
_publ_section_title
;
 Unprecedented bis(silylene)-supported silylone--metal complexes with
 Si0→ CuI, Si0→ NiI, and Si0→ NiII dative
 bonds
;
_journal_issue                   49
_journal_name_full               'Chemical Communications'
_journal_page_first              8875
_journal_page_last               8878
_journal_paper_doi               10.1039/D5CC02098K
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C65 H67 B10 F24 N4 Ni O Si3'
_chemical_formula_weight         1627.30
_chemical_name_systematic        CBSiNiBArF
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-sensitive
_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
;
2021-09-21 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                102.730(5)
_cell_angle_beta                 97.912(5)
_cell_angle_gamma                104.587(5)
_cell_formula_units_Z            3
_cell_length_a                   16.2051(10)
_cell_length_b                   18.1741(10)
_cell_length_c                   19.4520(13)
_cell_measurement_reflns_used    4288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.8400
_cell_measurement_theta_min      2.8460
_cell_volume                     5293.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39223
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.499
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         3.026
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             2487
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.795
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1366
_refine_ls_number_reflns         18925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1750P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2659
_refine_ls_wR_factor_ref         0.3384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9852
_reflns_number_total             18925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02098k2.cif
_cod_data_source_block           cu-4443_a_sq
_cod_depositor_comments
'Adding full bibliography for 7134548--7134551.cif.'
_cod_database_code               7134551
_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   0.707
_shelx_estimated_absorpt_t_max   0.835
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
Ni1 Ni 0.25716(7) 0.97458(5) 0.61716(5) 0.0355(3) Uani 1 1 d . . . . .
Si1 Si 0.24572(11) 1.01865(8) 0.83537(9) 0.0338(4) Uani 1 1 d . . . . .
Si3 Si 0.28124(11) 0.85133(8) 0.77757(9) 0.0340(4) Uani 1 1 d . . . . .
Si2 Si 0.26089(12) 0.94968(9) 0.72380(9) 0.0362(4) Uani 1 1 d . . . . .
F14 F 0.9240(3) 0.7793(3) 0.7924(3) 0.0690(13) Uani 1 1 d . . . . .
F15 F 0.9291(4) 0.8318(2) 0.9015(3) 0.0750(15) Uani 1 1 d . . . . .
N5 N 0.3221(3) 1.0576(3) 0.5833(3) 0.0377(12) Uani 1 1 d . . . . .
F13 F 0.8068(3) 0.7673(2) 0.8318(3) 0.0735(14) Uani 1 1 d . . . . .
N6 N 0.1808(3) 0.9183(3) 0.5277(3) 0.0346(11) Uani 1 1 d . . . . .
F24 F 0.7613(4) 0.1295(3) 0.7216(3) 0.0861(17) Uani 1 1 d . . . . .
F22 F 0.7384(4) 0.1782(3) 0.8219(3) 0.0849(17) Uani 1 1 d . . . . .
N2 N 0.1705(3) 1.0753(3) 0.8568(3) 0.0370(12) Uani 1 1 d . . . . .
N1 N 0.3112(3) 1.1204(3) 0.8791(3) 0.0354(11) Uani 1 1 d . . . . .
N3 N 0.3596(3) 0.7962(3) 0.7672(3) 0.0386(12) Uani 1 1 d . . . . .
N4 N 0.2205(3) 0.7480(3) 0.7413(3) 0.0377(12) Uani 1 1 d . . . . .
C2 C 0.2788(4) 0.8769(3) 0.8773(3) 0.0361(14) Uani 1 1 d . . . . .
F20B F 1.0630(4) 0.4105(6) 0.6930(5) 0.090(3) Uani 0.870(17) 1 d . . P A 4
F23 F 0.8562(4) 0.1486(3) 0.8144(4) 0.100(2) Uani 1 1 d . . . . .
F18 F 0.9819(5) 0.5933(4) 1.0512(3) 0.106(2) Uani 1 1 d . . . . .
C34 C 0.3090(4) 1.0628(3) 0.5163(4) 0.0392(14) Uani 1 1 d . . . . .
C88 C 0.8426(5) 0.2614(3) 0.7781(3) 0.0418(15) Uani 1 1 d . . . . .
C75 C 0.7236(4) 0.4204(3) 0.8985(3) 0.0358(13) Uani 1 1 d . . . . .
H75 H 0.7732 0.4026 0.9082 0.043 Uiso 1 1 calc R U . . .
C50 C 0.1254(4) 0.8409(3) 0.5193(3) 0.0372(14) Uani 1 1 d . . . . .
C36 C 0.1823(4) 0.9404(3) 0.4667(4) 0.0406(14) Uani 1 1 d . . . . .
C70 C 0.7109(4) 0.4490(3) 0.8370(3) 0.0348(13) Uani 1 1 d . . . . .
C74 C 0.6663(5) 0.4175(3) 0.9448(4) 0.0449(16) Uani 1 1 d . . . . .
C4 C 0.2371(4) 1.2195(3) 0.9275(4) 0.0414(15) Uani 1 1 d . . . . .
C78 C 0.8537(4) 0.5491(3) 0.8340(3) 0.0380(14) Uani 1 1 d . . . . .
F11 F 0.7304(6) 0.3398(4) 1.0041(3) 0.113(3) Uani 1 1 d . . . . .
C3 C 0.2393(4) 1.1414(3) 0.8873(3) 0.0382(14) Uani 1 1 d . . . . .
C83 C 0.8469(4) 0.6202(3) 0.8211(4) 0.0399(14) Uani 1 1 d . . . . .
H83 H 0.8063 0.6190 0.7803 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4565(4) 0.8090(3) 0.7737(4) 0.0403(14) Uani 1 1 d . . . . .
C62 C 0.7462(4) 0.4620(3) 0.7058(3) 0.0353(13) Uani 1 1 d . . . . .
C87 C 0.7993(4) 0.3175(3) 0.7847(3) 0.0384(14) Uani 1 1 d . . . . .
H87 H 0.7412 0.3035 0.7920 0.046 Uiso 1 1 calc R U . . .
C67 C 0.7989(4) 0.5018(3) 0.6656(4) 0.0446(16) Uani 1 1 d . . . . .
H67 H 0.8577 0.5307 0.6877 0.054 Uiso 1 1 calc R U . . .
O013 O 0.6903(5) 0.7796(5) 0.6948(4) 0.093(2) Uani 1 1 d . . . . .
C10 C 0.4047(4) 1.1698(3) 0.8930(3) 0.0391(14) Uani 1 1 d . . . . .
C38 C 0.3884(4) 1.1222(3) 0.6355(3) 0.0405(15) Uani 1 1 d . . . . .
C14 C 0.0741(4) 1.0643(3) 0.8465(4) 0.0400(14) Uani 1 1 d . . . . .
C71 C 0.6384(5) 0.4759(3) 0.8283(3) 0.0406(15) Uani 1 1 d . . . . .
H71 H 0.6285 0.4979 0.7890 0.049 Uiso 1 1 calc R U . . .
C63 C 0.6613(4) 0.4198(3) 0.6675(3) 0.0402(14) Uani 1 1 d . . . . .
H63 H 0.6227 0.3904 0.6909 0.048 Uiso 1 1 calc R U . . .
C82 C 0.8983(5) 0.6933(3) 0.8667(4) 0.0440(16) Uani 1 1 d . . . . .
C11 C 0.4106(4) 1.2528(3) 0.8833(4) 0.0442(16) Uani 1 1 d . . . . .
H11A H 0.3711 1.2483 0.8386 0.066 Uiso 1 1 calc R U . . .
H11B H 0.4704 1.2792 0.8810 0.066 Uiso 1 1 calc R U . . .
H11C H 0.3939 1.2838 0.9242 0.066 Uiso 1 1 calc R U . . .
C76 C 0.6876(5) 0.3913(4) 1.0117(4) 0.0485(17) Uani 1 1 d . . . . .
C84 C 0.8899(5) 0.7678(4) 0.8488(4) 0.0510(18) Uani 1 1 d . . . . .
C1 C 0.2552(4) 0.9623(3) 0.9077(3) 0.0371(14) Uani 1 1 d . . . . .
C35 C 0.2414(4) 1.0092(4) 0.4610(3) 0.0402(14) Uani 1 1 d . . . . .
H35 H 0.2352 1.0206 0.4155 0.048 Uiso 1 1 calc R U . . .
C66 C 0.7687(5) 0.5004(4) 0.5957(4) 0.0482(17) Uani 1 1 d . . . . .
C72 C 0.5801(5) 0.4726(4) 0.8734(4) 0.0464(16) Uani 1 1 d . . . . .
C19 C 0.3042(5) 0.6471(3) 0.7245(4) 0.0428(15) Uani 1 1 d . . . . .
C86 C 0.8366(4) 0.3946(3) 0.7811(3) 0.0372(14) Uani 1 1 d . . . . .
C29 C 0.1268(4) 0.6984(4) 0.7093(4) 0.0445(16) Uani 1 1 d . . . . .
C12 C 0.4534(4) 1.1788(4) 0.9681(4) 0.0453(16) Uani 1 1 d . . . . .
H12A H 0.4250 1.2043 1.0037 0.068 Uiso 1 1 calc R U . . .
H12B H 0.5137 1.2113 0.9748 0.068 Uiso 1 1 calc R U . . .
H12C H 0.4531 1.1267 0.9744 0.068 Uiso 1 1 calc R U . . .
C43 C 0.4730(4) 1.1182(4) 0.6520(4) 0.0439(15) Uani 1 1 d . . . . .
C89 C 0.9269(5) 0.2782(4) 0.7645(4) 0.0461(16) Uani 1 1 d . . . . .
H89 H 0.9575 0.2397 0.7602 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2882(5) 0.6039(3) 0.7745(4) 0.0463(16) Uani 1 1 d . . . . .
H24 H 0.2719 0.6259 0.8177 0.056 Uiso 1 1 calc R U . . .
C30 C 0.0808(4) 0.7544(4) 0.6873(4) 0.0450(16) Uani 1 1 d . . . . .
H30A H 0.0204 0.7253 0.6634 0.067 Uiso 1 1 calc R U . . .
H30B H 0.1105 0.7793 0.6540 0.067 Uiso 1 1 calc R U . . .
H30C H 0.0816 0.7950 0.7301 0.067 Uiso 1 1 calc R U . . .
C51 C 0.0385(4) 0.8290(4) 0.5299(4) 0.0450(16) Uani 1 1 d . . . . .
C55 C 0.1572(5) 0.7759(4) 0.4958(3) 0.0427(15) Uani 1 1 d . . . . .
C93 C 0.8005(5) 0.1802(4) 0.7846(4) 0.0476(17) Uani 1 1 d . . . . .
C73 C 0.5925(5) 0.4423(4) 0.9329(4) 0.0484(17) Uani 1 1 d . . . . .
H73 H 0.5521 0.4387 0.9639 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2096(5) 1.2716(4) 0.8910(4) 0.0513(17) Uani 1 1 d . . . . .
H5 H 0.1894 1.2564 0.8403 0.062 Uiso 1 1 calc R U . . .
C80 C 0.9633(5) 0.6279(4) 0.9418(4) 0.0546(19) Uani 1 1 d . . . . .
C52 C -0.0147(5) 0.7519(4) 0.5143(4) 0.0515(17) Uani 1 1 d . . . . .
H52 H -0.0731 0.7429 0.5208 0.062 Uiso 1 1 calc R U . . .
C17 C 0.0312(4) 0.9754(4) 0.8277(4) 0.0459(16) Uani 1 1 d . . . . .
H17A H 0.0510 0.9493 0.7861 0.069 Uiso 1 1 calc R U . . .
H17B H -0.0322 0.9643 0.8159 0.069 Uiso 1 1 calc R U . . .
H17C H 0.0473 0.9554 0.8689 0.069 Uiso 1 1 calc R U . . .
C53 C 0.0148(5) 0.6878(4) 0.4894(4) 0.0500(18) Uani 1 1 d . . . . .
H53 H -0.0231 0.6357 0.4786 0.060 Uiso 1 1 calc R U . . .
C54 C 0.0990(5) 0.7001(3) 0.4806(4) 0.0463(16) Uani 1 1 d . . . . .
H54 H 0.1188 0.6558 0.4636 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3656(5) 1.1904(3) 0.6630(4) 0.0433(16) Uani 1 1 d . . . . .
C15 C 0.0499(6) 1.1045(4) 0.9154(4) 0.060(2) Uani 1 1 d . . . . .
H15A H 0.0831 1.0951 0.9570 0.091 Uiso 1 1 calc R U . . .
H15B H -0.0125 1.0828 0.9129 0.091 Uiso 1 1 calc R U . . .
H15C H 0.0638 1.1613 0.9203 0.091 Uiso 1 1 calc R U . . .
C28 C 0.4791(5) 0.8006(4) 0.6996(4) 0.0516(17) Uani 1 1 d . . . . .
H28A H 0.4510 0.7465 0.6698 0.077 Uiso 1 1 calc R U . . .
H28B H 0.5424 0.8124 0.7044 0.077 Uiso 1 1 calc R U . . .
H28C H 0.4586 0.8374 0.6767 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2937(4) 0.7280(3) 0.7414(3) 0.0343(13) Uani 1 1 d . . . . .
C81 C 0.9558(5) 0.6977(4) 0.9278(4) 0.0477(17) Uani 1 1 d . . . . .
H81 H 0.9893 0.7473 0.9595 0.057 Uiso 1 1 calc R U . . .
C79 C 0.9131(5) 0.5548(4) 0.8952(4) 0.0457(16) Uani 1 1 d . . . . .
H79 H 0.9198 0.5078 0.9059 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4464(4) 1.1278(4) 0.8367(4) 0.0456(16) Uani 1 1 d . . . . .
H13A H 0.4408 1.0742 0.8410 0.068 Uiso 1 1 calc R U . . .
H13B H 0.5081 1.1569 0.8446 0.068 Uiso 1 1 calc R U . . .
H13C H 0.4169 1.1256 0.7885 0.068 Uiso 1 1 calc R U . . .
C33 C 0.3676(5) 1.1319(4) 0.4963(4) 0.0475(17) Uani 1 1 d . . . . .
H33A H 0.3490 1.1792 0.5118 0.071 Uiso 1 1 calc R U . . .
H33B H 0.3631 1.1189 0.4440 0.071 Uiso 1 1 calc R U . . .
H33C H 0.4281 1.1418 0.5203 0.071 Uiso 1 1 calc R U . . .
C90 C 0.9641(5) 0.3526(4) 0.7577(4) 0.0501(17) Uani 1 1 d . . . . .
C64 C 0.6314(5) 0.4191(4) 0.5975(4) 0.0467(17) Uani 1 1 d . . . . .
C91 C 0.9218(5) 0.4105(4) 0.7674(4) 0.0469(16) Uani 1 1 d . . . . .
H91 H 0.9507 0.4620 0.7648 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1227(5) 0.6341(4) 0.6421(4) 0.0494(17) Uani 1 1 d . . . . .
H31A H 0.0624 0.6120 0.6150 0.074 Uiso 1 1 calc R U . . .
H31B H 0.1431 0.5923 0.6566 0.074 Uiso 1 1 calc R U . . .
H31C H 0.1599 0.6569 0.6119 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5003(4) 0.8937(3) 0.8189(4) 0.0478(17) Uani 1 1 d . . . . .
H26A H 0.4726 0.9292 0.7998 0.072 Uiso 1 1 calc R U . . .
H26B H 0.5622 0.9085 0.8170 0.072 Uiso 1 1 calc R U . . .
H26C H 0.4941 0.8979 0.8689 0.072 Uiso 1 1 calc R U . . .
F6 F 0.5225(5) 0.2974(5) 0.5579(6) 0.114(4) Uani 0.820(15) 1 d . . P B 5
C47 C 0.5008(4) 1.0461(4) 0.6193(4) 0.0492(17) Uani 1 1 d . . . . .
H47 H 0.4492 1.0066 0.5844 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2632(5) 1.2407(4) 1.0011(4) 0.0482(17) Uani 1 1 d . . . . .
H9 H 0.2789 1.2044 1.0250 0.058 Uiso 1 1 calc R U . . .
C59 C 0.2496(4) 0.7867(4) 0.4844(4) 0.0429(15) Uani 1 1 d . . . . .
H59 H 0.2741 0.8430 0.4844 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3191(6) 0.4969(4) 0.6988(4) 0.064(2) Uani 1 1 d . . . . .
H22 H 0.3249 0.4451 0.6901 0.077 Uiso 1 1 calc R U . . .
C32 C 0.0852(5) 0.6616(4) 0.7634(4) 0.0496(17) Uani 1 1 d . . . . .
H32A H 0.0858 0.7032 0.8053 0.074 Uiso 1 1 calc R U . . .
H32B H 0.1179 0.6273 0.7787 0.074 Uiso 1 1 calc R U . . .
H32C H 0.0249 0.6303 0.7412 0.074 Uiso 1 1 calc R U . . .
C65 C 0.6838(5) 0.4594(4) 0.5606(4) 0.0533(19) Uani 1 1 d . . . . .
H65 H 0.6628 0.4594 0.5125 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3260(5) 0.6140(4) 0.6611(4) 0.0501(18) Uani 1 1 d . . . . .
H20 H 0.3355 0.6431 0.6264 0.060 Uiso 1 1 calc R U . . .
B2 B 0.3595(5) 0.9570(4) 0.9325(4) 0.0360(15) Uani 1 1 d . . . . .
H2 H 0.4170 0.9890 0.9136 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0461(5) 1.0956(4) 0.7832(4) 0.0539(18) Uani 1 1 d . . . . .
H16A H 0.0736 1.1526 0.7952 0.081 Uiso 1 1 calc R U . . .
H16B H -0.0174 1.0846 0.7733 0.081 Uiso 1 1 calc R U . . .
H16C H 0.0641 1.0696 0.7406 0.081 Uiso 1 1 calc R U . . .
F19B F 1.1099(4) 0.4301(7) 0.8025(4) 0.112(4) Uani 0.870(17) 1 d . . P A 4
C23 C 0.2963(6) 0.5283(4) 0.7605(5) 0.060(2) Uani 1 1 d . . . . .
H23 H 0.2858 0.4984 0.7944 0.072 Uiso 1 1 calc R U . . .
C41 C 0.5155(5) 1.2517(4) 0.7292(4) 0.0516(19) Uani 1 1 d . . . . .
H41 H 0.5586 1.2955 0.7620 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2667(5) 1.3156(4) 1.0406(4) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.2875 1.3312 1.0913 0.068 Uiso 1 1 calc R U . . .
C40 C 0.4314(5) 1.2552(4) 0.7105(4) 0.0514(18) Uani 1 1 d . . . . .
H40 H 0.4176 1.3022 0.7301 0.062 Uiso 1 1 calc R U . . .
F5 F 0.4815(4) 0.3944(7) 0.5965(5) 0.127(5) Uani 0.820(15) 1 d . . P B 5
F17 F 1.0782(5) 0.5885(6) 0.9960(4) 0.151(3) Uani 1 1 d . . . . .
C6 C 0.2136(5) 1.3460(4) 0.9328(5) 0.056(2) Uani 1 1 d . . . . .
H6 H 0.1976 1.3826 0.9095 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4886(5) 0.7528(4) 0.8116(4) 0.0523(18) Uani 1 1 d . . . . .
H27A H 0.4688 0.7559 0.8573 0.078 Uiso 1 1 calc R U . . .
H27B H 0.5524 0.7679 0.8210 0.078 Uiso 1 1 calc R U . . .
H27C H 0.4651 0.6987 0.7808 0.078 Uiso 1 1 calc R U . . .
C77 C 0.5007(7) 0.4989(6) 0.8589(5) 0.069(2) Uani 1 1 d . . . . .
C37 C 0.1182(5) 0.8922(4) 0.3984(4) 0.0474(16) Uani 1 1 d . . . . .
H37A H 0.1320 0.8428 0.3807 0.071 Uiso 1 1 calc R U . . .
H37B H 0.1218 0.9220 0.3620 0.071 Uiso 1 1 calc R U . . .
H37C H 0.0592 0.8805 0.4080 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2399(5) 1.3680(4) 1.0065(5) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.2399 1.4182 1.0339 0.069 Uiso 1 1 calc R U . . .
F4 F 0.5184(6) 0.3751(9) 0.4936(5) 0.153(7) Uani 0.820(15) 1 d . . P B 5
C44 C 0.2725(5) 1.1954(4) 0.6442(4) 0.0470(16) Uani 1 1 d . . . . .
H44 H 0.2477 1.1626 0.5935 0.056 Uiso 1 1 calc R U . . .
C42 C 0.5360(5) 1.1854(4) 0.7003(4) 0.0526(18) Uani 1 1 d . . . . .
H42 H 0.5941 1.1837 0.7126 0.063 Uiso 1 1 calc R U . . .
C56 C 0.0043(5) 0.8985(4) 0.5546(5) 0.059(2) Uani 1 1 d . . . . .
H56 H 0.0505 0.9482 0.5580 0.071 Uiso 1 1 calc R U . . .
C60 C 0.2559(6) 0.7363(5) 0.4140(4) 0.063(2) Uani 1 1 d . . . . .
H60A H 0.3174 0.7428 0.4120 0.094 Uiso 1 1 calc R U . . .
H60B H 0.2279 0.7523 0.3742 0.094 Uiso 1 1 calc R U . . .
H60C H 0.2267 0.6808 0.4100 0.094 Uiso 1 1 calc R U . . .
B6 B 0.3483(5) 0.8617(4) 0.9451(4) 0.0406(17) Uani 1 1 d . . . . .
H6A H 0.3987 0.8303 0.9355 0.049 Uiso 1 1 calc R U . . .
C46 C 0.2161(6) 1.1588(4) 0.6910(4) 0.059(2) Uani 1 1 d . . . . .
H46A H 0.2157 1.1037 0.6846 0.088 Uiso 1 1 calc R U . . .
H46B H 0.1566 1.1611 0.6771 0.088 Uiso 1 1 calc R U . . .
H46C H 0.2397 1.1880 0.7416 0.088 Uiso 1 1 calc R U . . .
C68 C 0.5377(6) 0.3747(5) 0.5610(5) 0.067(3) Uani 1 1 d . . . . .
C21 C 0.3340(6) 0.5385(4) 0.6482(4) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.3495 0.5156 0.6049 0.075 Uiso 1 1 calc R U . . .
B8 B 0.3672(5) 0.9440(4) 1.0196(4) 0.0423(17) Uani 1 1 d . . . . .
H8A H 0.4307 0.9679 1.0594 0.051 Uiso 1 1 calc R U . . .
F21B F 1.0893(7) 0.3165(6) 0.7340(11) 0.160(7) Uani 0.870(17) 1 d . . P A 4
B5 B 0.2363(5) 0.8099(4) 0.9233(4) 0.0411(17) Uani 1 1 d . . . . .
H5A H 0.2129 0.7445 0.8990 0.049 Uiso 1 1 calc R U . . .
B11 B 0.7863(5) 0.4623(4) 0.7885(4) 0.0375(16) Uani 1 1 d . . . . .
C69 C 0.8301(6) 0.5445(5) 0.5576(4) 0.072(3) Uani 1 1 d . . . . .
C48 C 0.5736(5) 1.0675(5) 0.5780(4) 0.061(2) Uani 1 1 d . . . . .
H48A H 0.5545 1.0925 0.5414 0.091 Uiso 1 1 calc R U . . .
H48B H 0.5869 1.0196 0.5545 0.091 Uiso 1 1 calc R U . . .
H48C H 0.6259 1.1042 0.6116 0.091 Uiso 1 1 calc R U . . .
F3 F 0.7885(5) 0.5720(6) 0.5084(5) 0.175(5) Uani 1 1 d . . . . .
B9 B 0.2653(5) 0.9421(4) 1.0453(4) 0.0428(17) Uani 1 1 d . . . . .
H9A H 0.2613 0.9640 1.1029 0.051 Uiso 1 1 calc R U . . .
F16 F 1.0646(8) 0.6989(4) 1.0476(5) 0.229(7) Uani 1 1 d . . . . .
C92 C 1.0555(6) 0.3736(6) 0.7442(5) 0.069(2) Uani 1 1 d . . . . .
B4 B 0.3071(5) 1.0075(4) 0.9954(4) 0.0396(16) Uani 1 1 d . . . . .
H4 H 0.3301 1.0730 1.0192 0.048 Uiso 1 1 calc R U . . .
C49 C 0.5291(6) 1.0083(5) 0.6775(5) 0.067(2) Uani 1 1 d . . . . .
H49A H 0.5795 1.0461 0.7125 0.101 Uiso 1 1 calc R U . . .
H49B H 0.5450 0.9613 0.6555 0.101 Uiso 1 1 calc R U . . .
H49C H 0.4810 0.9933 0.7020 0.101 Uiso 1 1 calc R U . . .
B1 B 0.1775(5) 0.8729(4) 0.8975(4) 0.0409(17) Uani 1 1 d . . . . .
H1 H 0.1156 0.8491 0.8558 0.049 Uiso 1 1 calc R U . . .
B3 B 0.1945(5) 0.9568(4) 0.9734(4) 0.0408(17) Uani 1 1 d . . . . .
H3 H 0.1441 0.9883 0.9819 0.049 Uiso 1 1 calc R U . . .
C85 C 1.0210(7) 0.6302(5) 1.0086(5) 0.077(3) Uani 1 1 d . . . . .
C45 C 0.2676(7) 1.2785(5) 0.6460(6) 0.079(3) Uani 1 1 d . . . . .
H45A H 0.2089 1.2758 0.6228 0.119 Uiso 1 1 calc R U . . .
H45B H 0.3101 1.3029 0.6203 0.119 Uiso 1 1 calc R U . . .
H45C H 0.2806 1.3101 0.6961 0.119 Uiso 1 1 calc R U . . .
B7 B 0.1830(5) 0.8600(4) 0.9856(4) 0.0476(19) Uani 1 1 d . . . . .
H7A H 0.1242 0.8282 1.0030 0.057 Uiso 1 1 calc R U . . .
B10 B 0.2900(5) 0.8518(4) 1.0155(4) 0.0438(18) Uani 1 1 d . . . . .
H10 H 0.3016 0.8147 1.0527 0.053 Uiso 1 1 calc R U . . .
F1 F 0.8700(10) 0.5064(5) 0.5233(8) 0.260(9) Uani 1 1 d . . . . .
C61 C 0.3047(6) 0.7727(7) 0.5466(5) 0.084(3) Uani 1 1 d . . . . .
H61A H 0.3051 0.8103 0.5915 0.127 Uiso 1 1 calc R U . . .
H61B H 0.3643 0.7799 0.5389 0.127 Uiso 1 1 calc R U . . .
H61C H 0.2803 0.7188 0.5500 0.127 Uiso 1 1 calc R U . . .
F8B F 0.4296(8) 0.4505(11) 0.8455(18) 0.131(12) Uani 0.54(2) 1 d . . P C 2
C58 C -0.0181(8) 0.9012(6) 0.6270(5) 0.090(3) Uani 1 1 d . . . . .
H58A H -0.0661 0.8544 0.6235 0.135 Uiso 1 1 calc R U . . .
H58B H -0.0359 0.9487 0.6437 0.135 Uiso 1 1 calc R U . . .
H58C H 0.0329 0.9024 0.6612 0.135 Uiso 1 1 calc R U . . .
C57 C -0.0755(8) 0.8931(8) 0.5013(6) 0.109(4) Uani 1 1 d . . . . .
H57A H -0.1195 0.8425 0.4945 0.163 Uiso 1 1 calc R U . . .
H57B H -0.0596 0.8970 0.4551 0.163 Uiso 1 1 calc R U . . .
H57C H -0.0993 0.9363 0.5197 0.163 Uiso 1 1 calc R U . . .
C95 C 0.7603(8) 0.8427(8) 0.6884(7) 0.102(4) Uani 1 1 d . . . . .
H95A H 0.7556 0.8436 0.6373 0.123 Uiso 1 1 calc R U . . .
H95B H 0.8169 0.8340 0.7048 0.123 Uiso 1 1 calc R U . . .
C94 C 0.7568(8) 0.9170(7) 0.7313(8) 0.109(4) Uani 1 1 d . . . . .
H94A H 0.7004 0.9250 0.7155 0.164 Uiso 1 1 calc R U . . .
H94B H 0.8036 0.9600 0.7256 0.164 Uiso 1 1 calc R U . . .
H94C H 0.7640 0.9167 0.7821 0.164 Uiso 1 1 calc R U . . .
C96 C 0.6907(10) 0.7027(8) 0.6580(8) 0.120(5) Uani 1 1 d . . . . .
H96A H 0.7486 0.6954 0.6721 0.144 Uiso 1 1 calc R U . . .
H96B H 0.6788 0.6961 0.6054 0.144 Uiso 1 1 calc R U . . .
C97 C 0.6201(10) 0.6409(8) 0.6778(9) 0.146(7) Uani 1 1 d . . . . .
H97A H 0.6365 0.6430 0.7287 0.219 Uiso 1 1 calc R U . . .
H97B H 0.6149 0.5881 0.6481 0.219 Uiso 1 1 calc R U . . .
H97C H 0.5642 0.6522 0.6690 0.219 Uiso 1 1 calc R U . . .
F2 F 0.8843(4) 0.6094(4) 0.5971(3) 0.120(3) Uani 1 1 d . . . . .
F7 F 0.5117(11) 0.5651(9) 0.8593(17) 0.101(9) Uani 0.46(2) 1 d . . P C 1
F9 F 0.4445(12) 0.4809(17) 0.9024(11) 0.108(9) Uani 0.46(2) 1 d . . P C 1
F9B F 0.5063(12) 0.5629(12) 0.9183(9) 0.115(7) Uani 0.54(2) 1 d . . P C 2
F7B F 0.5042(11) 0.5423(12) 0.8090(10) 0.092(6) Uani 0.54(2) 1 d . . P C 2
F8 F 0.4488(14) 0.4524(14) 0.7938(9) 0.109(10) Uani 0.46(2) 1 d . . P C 1
F10 F 0.6164(4) 0.3597(4) 1.0349(3) 0.0898(18) Uani 1 1 d . . . . .
F12 F 0.7340(4) 0.4510(3) 1.0668(3) 0.0918(19) Uani 1 1 d . . . . .
F4B F 0.4952(19) 0.4253(16) 0.5408(19) 0.067(10) Uiso 0.180(15) 1 d . . P B 6
F6B F 0.533(2) 0.332(2) 0.500(2) 0.075(11) Uiso 0.180(15) 1 d . . P B 6
F19 F 1.111(3) 0.372(3) 0.784(2) 0.056(12) Uiso 0.130(17) 1 d . . P A 3
F20 F 1.078(3) 0.435(3) 0.737(3) 0.076(15) Uiso 0.130(17) 1 d . . P A 3
F21 F 1.053(2) 0.3078(18) 0.6814(16) 0.042(10) Uiso 0.130(17) 1 d . . P A 3
F5B F 0.498(2) 0.332(2) 0.5865(18) 0.071(10) Uiso 0.180(15) 1 d . . P B 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
N6 Ni1 N5 96.2(2) . . ?
N6 Ni1 Si2 129.77(16) . . ?
N5 Ni1 Si2 134.01(17) . . ?
N2 Si1 N1 72.9(2) . . ?
N2 Si1 C1 106.7(3) . . ?
N1 Si1 C1 105.4(3) . . ?
N2 Si1 C3 37.0(2) . . ?
N1 Si1 C3 35.9(2) . . ?
C1 Si1 C3 109.5(3) . . ?
N2 Si1 Si2 129.81(19) . . ?
N1 Si1 Si2 122.28(18) . . ?
C1 Si1 Si2 112.6(2) . . ?
C3 Si1 Si2 137.45(18) . . ?
N3 Si3 N4 72.6(2) . . ?
N3 Si3 C2 106.1(3) . . ?
N4 Si3 C2 106.3(2) . . ?
N3 Si3 C18 36.8(2) . . ?
N4 Si3 C18 35.8(2) . . ?
C2 Si3 C18 110.2(2) . . ?
N3 Si3 Si2 128.60(19) . . ?
N4 Si3 Si2 123.59(19) . . ?
C2 Si3 Si2 112.65(18) . . ?
C18 Si3 Si2 136.98(17) . . ?
Ni1 Si2 Si3 138.82(9) . . ?
Ni1 Si2 Si1 133.67(9) . . ?
Si3 Si2 Si1 87.51(8) . . ?
C34 N5 C38 116.8(5) . . ?
C34 N5 Ni1 125.2(4) . . ?
C38 N5 Ni1 118.0(4) . . ?
C36 N6 C50 114.6(5) . . ?
C36 N6 Ni1 124.8(4) . . ?
C50 N6 Ni1 119.9(4) . . ?
C3 N2 C14 130.5(5) . . ?
C3 N2 Si1 89.9(4) . . ?
C14 N2 Si1 139.6(4) . . ?
C3 N1 C10 130.5(5) . . ?
C3 N1 Si1 90.5(4) . . ?
C10 N1 Si1 138.3(4) . . ?
C18 N3 C25 128.9(5) . . ?
C18 N3 Si3 90.2(4) . . ?
C25 N3 Si3 140.7(4) . . ?
C18 N4 C29 129.9(5) . . ?
C18 N4 Si3 91.0(4) . . ?
C29 N4 Si3 138.3(4) . . ?
C1 C2 B2 60.8(4) . . ?
C1 C2 B5 109.8(5) . . ?
B2 C2 B5 112.2(5) . . ?
C1 C2 B1 61.1(4) . . ?
B2 C2 B1 112.6(5) . . ?
B5 C2 B1 61.7(4) . . ?
C1 C2 B6 109.7(5) . . ?
B2 C2 B6 61.9(4) . . ?
B5 C2 B6 61.4(4) . . ?
B1 C2 B6 112.1(5) . . ?
C1 C2 Si3 114.3(4) . . ?
B2 C2 Si3 117.2(4) . . ?
B5 C2 Si3 125.0(4) . . ?
B1 C2 Si3 115.5(4) . . ?
B6 C2 Si3 126.2(5) . . ?
N5 C34 C35 123.7(5) . . ?
N5 C34 C33 119.6(6) . . ?
C35 C34 C33 116.7(6) . . ?
C87 C88 C89 120.7(6) . . ?
C87 C88 C93 120.9(6) . . ?
C89 C88 C93 118.4(6) . . ?
C74 C75 C70 122.2(6) . . ?
C74 C75 H75 118.9 . . ?
C70 C75 H75 118.9 . . ?
C55 C50 C51 120.8(6) . . ?
C55 C50 N6 118.3(6) . . ?
C51 C50 N6 120.8(6) . . ?
N6 C36 C35 123.8(6) . . ?
N6 C36 C37 121.0(6) . . ?
C35 C36 C37 115.3(6) . . ?
C71 C70 C75 115.0(6) . . ?
C71 C70 B11 123.2(6) . . ?
C75 C70 B11 121.1(6) . . ?
C75 C74 C73 121.3(6) . . ?
C75 C74 C76 118.8(7) . . ?
C73 C74 C76 119.8(6) . . ?
C9 C4 C5 121.1(6) . . ?
C9 C4 C3 118.0(6) . . ?
C5 C4 C3 120.9(6) . . ?
C79 C78 C83 116.4(6) . . ?
C79 C78 B11 119.5(6) . . ?
C83 C78 B11 123.4(6) . . ?
N1 C3 N2 106.6(5) . . ?
N1 C3 C4 125.4(5) . . ?
N2 C3 C4 127.7(6) . . ?
N1 C3 Si1 53.5(3) . . ?
N2 C3 Si1 53.1(3) . . ?
C4 C3 Si1 174.7(5) . . ?
C78 C83 C82 121.7(6) . . ?
C78 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
N3 C25 C28 109.9(5) . . ?
N3 C25 C26 106.1(5) . . ?
C28 C25 C26 108.7(6) . . ?
N3 C25 C27 112.0(5) . . ?
C28 C25 C27 111.0(6) . . ?
C26 C25 C27 109.0(6) . . ?
C63 C62 C67 114.0(6) . . ?
C63 C62 B11 124.9(5) . . ?
C67 C62 B11 120.9(5) . . ?
C88 C87 C86 123.0(6) . . ?
C88 C87 H87 118.5 . . ?
C86 C87 H87 118.5 . . ?
C66 C67 C62 122.5(6) . . ?
C66 C67 H67 118.7 . . ?
C62 C67 H67 118.7 . . ?
C96 O013 C95 114.6(11) . . ?
N1 C10 C12 112.2(5) . . ?
N1 C10 C13 106.3(5) . . ?
C12 C10 C13 110.2(6) . . ?
N1 C10 C11 111.1(5) . . ?
C12 C10 C11 108.3(5) . . ?
C13 C10 C11 108.7(5) . . ?
C43 C38 C39 121.9(6) . . ?
C43 C38 N5 120.4(6) . . ?
C39 C38 N5 117.4(6) . . ?
N2 C14 C17 105.8(5) . . ?
N2 C14 C16 108.7(5) . . ?
C17 C14 C16 109.3(6) . . ?
N2 C14 C15 111.3(6) . . ?
C17 C14 C15 109.7(6) . . ?
C16 C14 C15 111.8(6) . . ?
C72 C71 C70 123.5(6) . . ?
C72 C71 H71 118.2 . . ?
C70 C71 H71 118.2 . . ?
C64 C63 C62 123.1(6) . . ?
C64 C63 H63 118.5 . . ?
C62 C63 H63 118.5 . . ?
C81 C82 C83 121.0(6) . . ?
C81 C82 C84 119.7(6) . . ?
C83 C82 C84 119.3(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F11 C76 F12 106.9(8) . . ?
F11 C76 F10 106.5(6) . . ?
F12 C76 F10 104.1(6) . . ?
F11 C76 C74 114.1(6) . . ?
F12 C76 C74 112.1(5) . . ?
F10 C76 C74 112.5(7) . . ?
F15 C84 F14 105.7(6) . . ?
F15 C84 F13 106.7(6) . . ?
F14 C84 F13 105.5(6) . . ?
F15 C84 C82 113.5(6) . . ?
F14 C84 C82 112.3(6) . . ?
F13 C84 C82 112.6(6) . . ?
C2 C1 B4 111.1(5) . . ?
C2 C1 B3 111.7(5) . . ?
B4 C1 B3 62.0(4) . . ?
C2 C1 B2 60.3(4) . . ?
B4 C1 B2 63.2(4) . . ?
B3 C1 B2 114.2(5) . . ?
C2 C1 B1 60.5(4) . . ?
B4 C1 B1 113.0(5) . . ?
B3 C1 B1 63.0(4) . . ?
B2 C1 B1 111.7(5) . . ?
C2 C1 Si1 112.8(4) . . ?
B4 C1 Si1 123.1(4) . . ?
B3 C1 Si1 126.7(5) . . ?
B2 C1 Si1 112.5(4) . . ?
B1 C1 Si1 119.3(4) . . ?
C36 C35 C34 126.2(6) . . ?
C36 C35 H35 116.9 . . ?
C34 C35 H35 116.9 . . ?
C67 C66 C65 121.4(6) . . ?
C67 C66 C69 118.4(6) . . ?
C65 C66 C69 120.2(6) . . ?
C71 C72 C73 120.6(7) . . ?
C71 C72 C77 120.9(7) . . ?
C73 C72 C77 118.5(7) . . ?
C20 C19 C24 120.1(6) . . ?
C20 C19 C18 122.6(6) . . ?
C24 C19 C18 117.3(6) . . ?
C87 C86 C91 115.5(6) . . ?
C87 C86 B11 123.9(6) . . ?
C91 C86 B11 120.5(5) . . ?
C30 C29 C32 110.9(6) . . ?
C30 C29 N4 105.3(5) . . ?
C32 C29 N4 111.5(5) . . ?
C30 C29 C31 108.7(6) . . ?
C32 C29 C31 109.9(5) . . ?
N4 C29 C31 110.4(6) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C38 C43 C42 117.6(6) . . ?
C38 C43 C47 122.9(6) . . ?
C42 C43 C47 119.5(7) . . ?
C90 C89 C88 117.7(6) . . ?
C90 C89 H89 121.2 . . ?
C88 C89 H89 121.2 . . ?
C23 C24 C19 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C52 C51 C50 117.9(7) . . ?
C52 C51 C56 121.4(7) . . ?
C50 C51 C56 120.7(6) . . ?
C54 C55 C50 117.7(7) . . ?
C54 C55 C59 120.3(6) . . ?
C50 C55 C59 122.0(6) . . ?
F22 C93 F23 107.4(7) . . ?
F22 C93 F24 104.2(7) . . ?
F23 C93 F24 105.7(6) . . ?
F22 C93 C88 113.0(5) . . ?
F23 C93 C88 113.2(6) . . ?
F24 C93 C88 112.6(6) . . ?
C74 C73 C72 117.3(6) . . ?
C74 C73 H73 121.3 . . ?
C72 C73 H73 121.3 . . ?
C6 C5 C4 117.3(7) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C81 C80 C79 120.8(7) . . ?
C81 C80 C85 119.7(6) . . ?
C79 C80 C85 119.4(7) . . ?
C53 C52 C51 122.0(7) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C54 C53 C52 119.4(6) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 122.2(7) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C38 C39 C40 117.5(7) . . ?
C38 C39 C44 122.0(6) . . ?
C40 C39 C44 120.4(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C18 N3 106.2(5) . . ?
N4 C18 C19 128.0(5) . . ?
N3 C18 C19 125.5(6) . . ?
N4 C18 Si3 53.2(3) . . ?
N3 C18 Si3 53.0(3) . . ?
C19 C18 Si3 174.9(4) . . ?
C82 C81 C80 118.2(6) . . ?
C82 C81 H81 120.9 . . ?
C80 C81 H81 120.9 . . ?
C78 C79 C80 121.9(6) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 H79 119.0 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C89 C90 C91 121.7(7) . . ?
C89 C90 C92 119.4(7) . . ?
C91 C90 C92 118.8(7) . . ?
C65 C64 C63 121.3(6) . . ?
C65 C64 C68 118.8(6) . . ?
C63 C64 C68 119.8(6) . . ?
C90 C91 C86 121.3(6) . . ?
C90 C91 H91 119.3 . . ?
C86 C91 H91 119.3 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C49 C47 C43 110.5(6) . . ?
C49 C47 C48 110.8(7) . . ?
C43 C47 C48 111.3(6) . . ?
C49 C47 H47 108.0 . . ?
C43 C47 H47 108.0 . . ?
C48 C47 H47 108.0 . . ?
C4 C9 C8 119.7(7) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C60 C59 C61 110.7(7) . . ?
C60 C59 C55 113.8(6) . . ?
C61 C59 C55 110.0(6) . . ?
C60 C59 H59 107.3 . . ?
C61 C59 H59 107.3 . . ?
C55 C59 H59 107.3 . . ?
C23 C22 C21 121.3(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C64 C65 C66 117.6(6) . . ?
C64 C65 H65 121.2 . . ?
C66 C65 H65 121.2 . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C2 B2 C1 58.9(4) . . ?
C2 B2 B8 106.5(5) . . ?
C1 B2 B8 105.6(5) . . ?
C2 B2 B6 59.4(4) . . ?
C1 B2 B6 106.2(5) . . ?
B8 B2 B6 60.2(4) . . ?
C2 B2 B4 105.8(5) . . ?
C1 B2 B4 58.0(4) . . ?
B8 B2 B4 60.2(4) . . ?
B6 B2 B4 108.0(5) . . ?
C2 B2 H2 123.0 . . ?
C1 B2 H2 123.8 . . ?
B8 B2 H2 122.3 . . ?
B6 B2 H2 121.7 . . ?
B4 B2 H2 122.4 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C23 C24 120.3(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C42 C41 C40 119.5(6) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C9 C8 C7 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C41 C40 C39 121.5(6) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C7 C6 C5 122.1(7) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F7 C77 F9 108.5(17) . . ?
F8B C77 F7B 109.6(14) . . ?
F7 C77 F8 108.7(16) . . ?
F9 C77 F8 98.8(17) . . ?
F8B C77 F9B 110.0(16) . . ?
F7B C77 F9B 95.4(13) . . ?
F7 C77 C72 117.0(11) . . ?
F8B C77 C72 118.7(11) . . ?
F9 C77 C72 112.7(11) . . ?
F7B C77 C72 113.1(9) . . ?
F8 C77 C72 109.5(9) . . ?
F9B C77 C72 107.4(9) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C6 C7 C8 119.1(6) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C46 C44 C45 111.5(7) . . ?
C46 C44 C39 110.8(6) . . ?
C45 C44 C39 113.9(6) . . ?
C46 C44 H44 106.7 . . ?
C45 C44 H44 106.7 . . ?
C39 C44 H44 106.7 . . ?
C41 C42 C43 121.9(8) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C58 C56 C57 109.3(8) . . ?
C58 C56 C51 110.6(7) . . ?
C57 C56 C51 110.4(8) . . ?
C58 C56 H56 108.8 . . ?
C57 C56 H56 108.8 . . ?
C51 C56 H56 108.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C2 B6 B5 59.2(4) . . ?
C2 B6 B8 105.4(5) . . ?
B5 B6 B8 108.7(6) . . ?
C2 B6 B2 58.7(4) . . ?
B5 B6 B2 107.8(5) . . ?
B8 B6 B2 59.4(4) . . ?
C2 B6 B10 106.4(6) . . ?
B5 B6 B10 60.5(4) . . ?
B8 B6 B10 60.9(4) . . ?
B2 B6 B10 108.4(5) . . ?
C2 B6 H6A 124.0 . . ?
B5 B6 H6A 121.2 . . ?
B8 B6 H6A 122.0 . . ?
B2 B6 H6A 122.0 . . ?
B10 B6 H6A 121.3 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F5B C68 F6B 102(3) . . ?
F5 C68 F4 111.7(11) . . ?
F5 C68 F6 102.8(8) . . ?
F4 C68 F6 103.6(10) . . ?
F5B C68 F4B 113(2) . . ?
F6B C68 F4B 98(2) . . ?
F5B C68 C64 118.9(19) . . ?
F6B C68 C64 111.5(19) . . ?
F5 C68 C64 113.8(8) . . ?
F4 C68 C64 114.0(7) . . ?
F6 C68 C64 109.8(8) . . ?
F4B C68 C64 110.3(14) . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
B2 B8 B6 60.4(4) . . ?
B2 B8 B4 61.2(4) . . ?
B6 B8 B4 109.0(5) . . ?
B2 B8 B9 108.0(6) . . ?
B6 B8 B9 107.4(5) . . ?
B4 B8 B9 59.1(4) . . ?
B2 B8 B10 108.5(5) . . ?
B6 B8 B10 60.0(4) . . ?
B4 B8 B10 107.6(6) . . ?
B9 B8 B10 59.5(4) . . ?
B2 B8 H8A 121.0 . . ?
B6 B8 H8A 121.4 . . ?
B4 B8 H8A 121.4 . . ?
B9 B8 H8A 122.6 . . ?
B10 B8 H8A 122.0 . . ?
C2 B5 B6 59.4(4) . . ?
C2 B5 B1 59.1(4) . . ?
B6 B5 B1 108.3(5) . . ?
C2 B5 B10 106.4(5) . . ?
B6 B5 B10 60.3(4) . . ?
B1 B5 B10 108.4(5) . . ?
C2 B5 B7 105.5(5) . . ?
B6 B5 B7 108.3(5) . . ?
B1 B5 B7 59.5(5) . . ?
B10 B5 B7 60.4(5) . . ?
C2 B5 H5A 123.7 . . ?
B6 B5 H5A 121.2 . . ?
B1 B5 H5A 121.6 . . ?
B10 B5 H5A 121.6 . . ?
B7 B5 H5A 122.3 . . ?
C86 B11 C70 112.9(5) . . ?
C86 B11 C78 110.7(6) . . ?
C70 B11 C78 102.8(5) . . ?
C86 B11 C62 106.4(5) . . ?
C70 B11 C62 112.4(5) . . ?
C78 B11 C62 111.7(5) . . ?
F1 C69 F2 108.5(11) . . ?
F1 C69 F3 103.9(10) . . ?
F2 C69 F3 99.9(9) . . ?
F1 C69 C66 115.6(9) . . ?
F2 C69 C66 115.1(7) . . ?
F3 C69 C66 112.1(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
B4 B9 B7 108.3(5) . . ?
B4 B9 B10 109.6(6) . . ?
B7 B9 B10 61.0(5) . . ?
B4 B9 B8 60.4(4) . . ?
B7 B9 B8 108.9(5) . . ?
B10 B9 B8 60.7(4) . . ?
B4 B9 B3 59.6(4) . . ?
B7 B9 B3 60.3(4) . . ?
B10 B9 B3 109.7(5) . . ?
B8 B9 B3 108.3(5) . . ?
B4 B9 H9A 121.5 . . ?
B7 B9 H9A 121.3 . . ?
B10 B9 H9A 120.2 . . ?
B8 B9 H9A 121.3 . . ?
B3 B9 H9A 121.5 . . ?
F19 C92 F20 103(3) . . ?
F21B C92 F20B 111.2(10) . . ?
F21B C92 F19B 105.8(11) . . ?
F20B C92 F19B 101.3(9) . . ?
F19 C92 F21 101(3) . . ?
F20 C92 F21 116(3) . . ?
F19 C92 C90 121(2) . . ?
F20 C92 C90 113(3) . . ?
F21B C92 C90 115.1(8) . . ?
F20B C92 C90 112.6(8) . . ?
F19B C92 C90 109.8(8) . . ?
F21 C92 C90 103.5(15) . . ?
C1 B4 B9 105.7(5) . . ?
C1 B4 B3 59.2(4) . . ?
B9 B4 B3 61.1(4) . . ?
C1 B4 B8 104.8(5) . . ?
B9 B4 B8 60.5(4) . . ?
B3 B4 B8 109.6(5) . . ?
C1 B4 B2 58.7(4) . . ?
B9 B4 B2 107.0(5) . . ?
B3 B4 B2 108.2(5) . . ?
B8 B4 B2 58.6(4) . . ?
C1 B4 H4 124.3 . . ?
B9 B4 H4 122.0 . . ?
B3 B4 H4 120.3 . . ?
B8 B4 H4 122.2 . . ?
B2 B4 H4 122.6 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C2 B1 C1 58.4(4) . . ?
C2 B1 B5 59.1(4) . . ?
C1 B1 B5 105.7(5) . . ?
C2 B1 B7 106.7(6) . . ?
C1 B1 B7 104.9(5) . . ?
B5 B1 B7 61.1(5) . . ?
C2 B1 B3 106.1(5) . . ?
C1 B1 B3 58.0(4) . . ?
B5 B1 B3 109.0(5) . . ?
B7 B1 B3 60.1(4) . . ?
C2 B1 H1 123.1 . . ?
C1 B1 H1 124.5 . . ?
B5 B1 H1 121.3 . . ?
B7 B1 H1 122.2 . . ?
B3 B1 H1 121.9 . . ?
C1 B3 B4 58.8(4) . . ?
C1 B3 B7 104.8(5) . . ?
B4 B3 B7 107.2(6) . . ?
C1 B3 B9 103.9(5) . . ?
B4 B3 B9 59.2(4) . . ?
B7 B3 B9 59.4(4) . . ?
C1 B3 B1 59.0(4) . . ?
B4 B3 B1 107.2(5) . . ?
B7 B3 B1 59.0(4) . . ?
B9 B3 B1 105.8(5) . . ?
C1 B3 H3 124.4 . . ?
B4 B3 H3 121.9 . . ?
B7 B3 H3 122.7 . . ?
B9 B3 H3 123.6 . . ?
B1 B3 H3 122.5 . . ?
F16 C85 F18 106.3(10) . . ?
F16 C85 F17 107.3(11) . . ?
F18 C85 F17 98.8(8) . . ?
F16 C85 C80 115.4(7) . . ?
F18 C85 C80 114.8(8) . . ?
F17 C85 C80 112.7(9) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
B1 B7 B9 108.0(5) . . ?
B1 B7 B3 60.9(4) . . ?
B9 B7 B3 60.3(4) . . ?
B1 B7 B5 59.4(4) . . ?
B9 B7 B5 106.7(6) . . ?
B3 B7 B5 108.3(5) . . ?
B1 B7 B10 107.5(6) . . ?
B9 B7 B10 59.5(4) . . ?
B3 B7 B10 108.6(5) . . ?
B5 B7 B10 59.4(5) . . ?
B1 B7 H7A 121.7 . . ?
B9 B7 H7A 122.2 . . ?
B3 B7 H7A 120.8 . . ?
B5 B7 H7A 122.5 . . ?
B10 B7 H7A 122.0 . . ?
B9 B10 B6 107.0(5) . . ?
B9 B10 B5 107.2(6) . . ?
B6 B10 B5 59.3(4) . . ?
B9 B10 B8 59.8(4) . . ?
B6 B10 B8 59.1(4) . . ?
B5 B10 B8 106.4(5) . . ?
B9 B10 B7 59.5(4) . . ?
B6 B10 B7 107.3(5) . . ?
B5 B10 B7 60.2(5) . . ?
B8 B10 B7 107.0(5) . . ?
B9 B10 H10 122.1 . . ?
B6 B10 H10 122.5 . . ?
B5 B10 H10 122.4 . . ?
B8 B10 H10 122.6 . . ?
B7 B10 H10 122.0 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O013 C95 C94 109.9(10) . . ?
O013 C95 H95A 109.7 . . ?
C94 C95 H95A 109.7 . . ?
O013 C95 H95B 109.7 . . ?
C94 C95 H95B 109.7 . . ?
H95A C95 H95B 108.2 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O013 C96 C97 109.0(11) . . ?
O013 C96 H96A 109.9 . . ?
C97 C96 H96A 109.9 . . ?
O013 C96 H96B 109.9 . . ?
C97 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
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
Ni1 N6 1.895(5) . ?
Ni1 N5 1.909(5) . ?
Ni1 Si2 2.2146(19) . ?
Si1 N2 1.817(5) . ?
Si1 N1 1.827(5) . ?
Si1 C1 1.926(6) . ?
Si1 C3 2.271(6) . ?
Si1 Si2 2.333(2) . ?
Si3 N3 1.810(6) . ?
Si3 N4 1.814(5) . ?
Si3 C2 1.902(6) . ?
Si3 C18 2.265(6) . ?
Si3 Si2 2.329(2) . ?
F14 C84 1.327(9) . ?
F15 C84 1.315(8) . ?
N5 C34 1.320(8) . ?
N5 C38 1.450(8) . ?
F13 C84 1.339(9) . ?
N6 C36 1.337(8) . ?
N6 C50 1.426(7) . ?
F24 C93 1.322(8) . ?
F22 C93 1.316(9) . ?
N2 C3 1.367(8) . ?
N2 C14 1.503(8) . ?
N1 C3 1.333(8) . ?
N1 C10 1.507(8) . ?
N3 C18 1.357(7) . ?
N3 C25 1.512(8) . ?
N4 C18 1.326(8) . ?
N4 C29 1.519(8) . ?
C2 C1 1.692(8) . ?
C2 B2 1.717(8) . ?
C2 B5 1.727(9) . ?
C2 B1 1.727(10) . ?
C2 B6 1.730(10) . ?
F20B C92 1.320(11) . ?
F23 C93 1.320(9) . ?
F18 C85 1.309(11) . ?
C34 C35 1.408(9) . ?
C34 C33 1.532(8) . ?
C88 C87 1.370(9) . ?
C88 C89 1.398(10) . ?
C88 C93 1.504(9) . ?
C75 C74 1.379(9) . ?
C75 C70 1.415(9) . ?
C75 H75 0.9500 . ?
C50 C55 1.415(9) . ?
C50 C51 1.420(10) . ?
C36 C35 1.407(9) . ?
C36 C37 1.502(9) . ?
C70 C71 1.385(9) . ?
C70 B11 1.647(9) . ?
C74 C73 1.387(10) . ?
C74 C76 1.506(10) . ?
C4 C9 1.373(10) . ?
C4 C5 1.422(10) . ?
C4 C3 1.474(8) . ?
C78 C79 1.390(10) . ?
C78 C83 1.399(9) . ?
C78 B11 1.647(8) . ?
F11 C76 1.293(9) . ?
C83 C82 1.401(8) . ?
C83 H83 0.9500 . ?
C25 C28 1.521(10) . ?
C25 C26 1.527(8) . ?
C25 C27 1.533(10) . ?
C62 C63 1.404(9) . ?
C62 C67 1.409(9) . ?
C62 B11 1.649(10) . ?
C87 C86 1.400(8) . ?
C87 H87 0.9500 . ?
C67 C66 1.373(10) . ?
C67 H67 0.9500 . ?
O013 C96 1.425(13) . ?
O013 C95 1.437(14) . ?
C10 C12 1.516(9) . ?
C10 C13 1.527(10) . ?
C10 C11 1.542(8) . ?
C38 C43 1.389(10) . ?
C38 C39 1.396(9) . ?
C14 C17 1.526(8) . ?
C14 C16 1.527(10) . ?
C14 C15 1.529(10) . ?
C71 C72 1.375(9) . ?
C71 H71 0.9500 . ?
C63 C64 1.376(10) . ?
C63 H63 0.9500 . ?
C82 C81 1.380(10) . ?
C82 C84 1.504(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C76 F12 1.322(8) . ?
C76 F10 1.338(9) . ?
C1 B4 1.712(9) . ?
C1 B3 1.720(9) . ?
C1 B2 1.725(10) . ?
C1 B1 1.738(8) . ?
C35 H35 0.9500 . ?
C66 C65 1.384(10) . ?
C66 C69 1.498(10) . ?
C72 C73 1.399(10) . ?
C72 C77 1.495(12) . ?
C19 C20 1.382(10) . ?
C19 C24 1.391(10) . ?
C19 C18 1.492(8) . ?
C86 C91 1.412(9) . ?
C86 B11 1.631(10) . ?
C29 C30 1.502(10) . ?
C29 C32 1.513(9) . ?
C29 C31 1.530(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C43 C42 1.420(9) . ?
C43 C47 1.527(10) . ?
C89 C90 1.378(10) . ?
C89 H89 0.9500 . ?
C24 C23 1.383(10) . ?
C24 H24 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 C52 1.390(9) . ?
C51 C56 1.513(10) . ?
C55 C54 1.401(8) . ?
C55 C59 1.515(10) . ?
C73 H73 0.9500 . ?
C5 C6 1.397(9) . ?
C5 H5 0.9500 . ?
C80 C81 1.385(10) . ?
C80 C79 1.404(9) . ?
C80 C85 1.479(12) . ?
C52 C53 1.383(11) . ?
C52 H52 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C53 C54 1.368(10) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C39 C40 1.413(9) . ?
C39 C44 1.532(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C81 H81 0.9500 . ?
C79 H79 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C90 C91 1.389(10) . ?
C90 C92 1.507(11) . ?
C64 C65 1.364(9) . ?
C64 C68 1.515(10) . ?
C91 H91 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F6 C68 1.351(13) . ?
C47 C49 1.524(11) . ?
C47 C48 1.535(10) . ?
C47 H47 1.0000 . ?
C9 C8 1.391(9) . ?
C9 H9 0.9500 . ?
C59 C60 1.502(10) . ?
C59 C61 1.510(11) . ?
C59 H59 1.0000 . ?
C22 C23 1.354(12) . ?
C22 C21 1.379(11) . ?
C22 H22 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C65 H65 0.9500 . ?
C20 C21 1.381(10) . ?
C20 H20 0.9500 . ?
B2 B8 1.754(10) . ?
B2 B6 1.772(9) . ?
B2 B4 1.802(10) . ?
B2 H2 1.1200 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F19B C92 1.369(13) . ?
C23 H23 0.9500 . ?
C41 C42 1.354(11) . ?
C41 C40 1.381(11) . ?
C41 H41 0.9500 . ?
C8 C7 1.393(12) . ?
C8 H8 0.9500 . ?
C40 H40 0.9500 . ?
F5 C68 1.290(13) . ?
F17 C85 1.352(13) . ?
C6 C7 1.376(11) . ?
C6 H6 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C77 F7 1.168(16) . ?
C77 F8B 1.215(16) . ?
C77 F9 1.355(19) . ?
C77 F7B 1.376(16) . ?
C77 F8 1.378(17) . ?
C77 F9B 1.423(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C7 H7 0.9500 . ?
F4 C68 1.306(11) . ?
C44 C46 1.515(10) . ?
C44 C45 1.525(10) . ?
C44 H44 1.0000 . ?
C42 H42 0.9500 . ?
C56 C58 1.496(13) . ?
C56 C57 1.510(14) . ?
C56 H56 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
B6 B5 1.765(11) . ?
B6 B8 1.767(10) . ?
B6 B10 1.784(11) . ?
B6 H6A 1.1200 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C68 F5B 1.12(3) . ?
C68 F6B 1.24(4) . ?
C68 F4B 1.37(3) . ?
C21 H21 0.9500 . ?
B8 B4 1.785(11) . ?
B8 B9 1.785(12) . ?
B8 B10 1.800(10) . ?
B8 H8A 1.1200 . ?
F21B C92 1.283(12) . ?
B5 B1 1.772(11) . ?
B5 B10 1.787(11) . ?
B5 B7 1.801(12) . ?
B5 H5A 1.1200 . ?
C69 F1 1.218(13) . ?
C69 F2 1.284(9) . ?
C69 F3 1.349(13) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
B9 B4 1.760(10) . ?
B9 B7 1.778(10) . ?
B9 B10 1.779(11) . ?
B9 B3 1.795(11) . ?
B9 H9A 1.1200 . ?
F16 C85 1.274(10) . ?
C92 F19 1.12(4) . ?
C92 F20 1.12(5) . ?
C92 F21 1.50(3) . ?
B4 B3 1.768(11) . ?
B4 H4 1.1200 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
B1 B7 1.773(11) . ?
B1 B3 1.806(10) . ?
B1 H1 1.1200 . ?
B3 B7 1.793(10) . ?
B3 H3 1.1200 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
B7 B10 1.805(12) . ?
B7 H7A 1.1200 . ?
B10 H10 1.1200 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C95 C94 1.444(17) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C96 C97 1.54(2) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
