#------------------------------------------------------------------------------
#$Date: 2018-09-06 22:44:24 +0300 (Thu, 06 Sep 2018) $
#$Revision: 210494 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/36/7103634.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_7103634
loop_
_publ_author_name
'Cámpora, Juan'
'del Mar Conejo, María'
'Reyes, Manuel L.'
'Mereiter, Kurt'
'Passaglia, Elisa'
_publ_section_title
;
 η⁶-Arene complexes of Ni(II), efficient catalysts for 1,3-butadiene
 and styrene polymerization
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              78
_journal_page_last               79
_journal_paper_doi               10.1039/b209838e
_journal_year                    2003
_chemical_formula_moiety
'C18 H29 O Ni 1+, C32 H12 B F24 1-, 1.5( C H2 Cl2)'
_chemical_formula_sum            'C51.5 H44 B Cl3 F24 Ni O'
_chemical_formula_weight         1310.74
_chemical_name_common
;
[Ni(eta3-C3H5)(eta6-C6H2O(Me)(tBu)2)](B(Ph(CF3)2)4x1.5CH2Cl2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.84(2)
_cell_angle_beta                 101.41(2)
_cell_angle_gamma                118.19(2)
_cell_formula_units_Z            2
_cell_length_a                   13.807(9)
_cell_length_b                   13.981(9)
_cell_length_c                   17.466(11)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     2838(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'BRUKER SMART 3-circle with CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31705
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   'semi-empirical from equivalents (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         9971
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+1.2629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                6448
_reflns_number_total             9971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209838e.txt
_cod_data_source_block           552jce
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C51.50 H44 B Cl3 F24 Ni O'
_cod_database_code               7103634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.04774(4) 0.25854(4) 0.22829(3) 0.03881(15) Uani 1 1 d . . .
C1 C -0.1053(3) 0.1288(4) 0.2254(3) 0.0692(13) Uani 1 1 d . . .
H1A H -0.1214 0.0542 0.2021 0.083 Uiso 1 1 calc R . .
H1B H -0.1335 0.1322 0.2723 0.083 Uiso 1 1 calc R . .
C2 C -0.1147(4) 0.1931(4) 0.1726(3) 0.0674(12) Uani 1 1 d . . .
H2 H -0.1558 0.2341 0.1785 0.081 Uiso 1 1 calc R . .
C3 C -0.0558(4) 0.2053(4) 0.1158(3) 0.0689(13) Uani 1 1 d . . .
H3A H -0.0494 0.2623 0.0856 0.083 Uiso 1 1 calc R . .
H3B H -0.0679 0.1369 0.0837 0.083 Uiso 1 1 calc R . .
C4 C 0.1619(3) 0.2958(3) 0.3482(2) 0.0389(8) Uani 1 1 d . . .
C5 C 0.1975(3) 0.2506(3) 0.28969(19) 0.0344(7) Uani 1 1 d . . .
C6 C 0.2167(3) 0.3030(3) 0.2251(2) 0.0350(7) Uani 1 1 d . . .
H6 H 0.2264 0.2653 0.1785 0.042 Uiso 1 1 calc R . .
C7 C 0.2012(3) 0.3946(3) 0.2174(2) 0.0361(8) Uani 1 1 d . . .
C8 C 0.1687(3) 0.4367(3) 0.2776(2) 0.0410(8) Uani 1 1 d . . .
H8 H 0.1416 0.4893 0.2664 0.049 Uiso 1 1 calc R . .
C9 C 0.1474(3) 0.3891(3) 0.3434(2) 0.0396(8) Uani 1 1 d . . .
O O 0.1420(3) 0.2516(2) 0.41270(16) 0.0546(7) Uani 1 1 d D . .
H1OH H 0.153(4) 0.197(3) 0.418(3) 0.082 Uiso 1 1 d D . .
C10 C 0.2189(3) 0.1526(3) 0.2974(2) 0.0410(8) Uani 1 1 d . . .
C11 C 0.1121(4) 0.0480(3) 0.3025(2) 0.0532(10) Uani 1 1 d . . .
H11A H 0.0494 0.0256 0.2550 0.080 Uiso 1 1 calc R . .
H11B H 0.0907 0.0643 0.3498 0.080 Uiso 1 1 calc R . .
H11C H 0.1286 -0.0118 0.3060 0.080 Uiso 1 1 calc R . .
C12 C 0.3195(4) 0.1890(4) 0.3714(3) 0.0631(11) Uani 1 1 d . . .
H12A H 0.3328 0.1275 0.3768 0.095 Uiso 1 1 calc R . .
H12B H 0.3018 0.2110 0.4188 0.095 Uiso 1 1 calc R . .
H12C H 0.3877 0.2514 0.3654 0.095 Uiso 1 1 calc R . .
C13 C 0.2515(4) 0.1196(3) 0.2252(2) 0.0556(10) Uani 1 1 d . . .
H13A H 0.1890 0.0949 0.1771 0.083 Uiso 1 1 calc R . .
H13B H 0.2667 0.0596 0.2322 0.083 Uiso 1 1 calc R . .
H13C H 0.3195 0.1833 0.2201 0.083 Uiso 1 1 calc R . .
C14 C 0.2213(3) 0.4480(3) 0.1474(2) 0.0458(9) Uani 1 1 d . . .
H14A H 0.2963 0.5148 0.1633 0.069 Uiso 1 1 calc R . .
H14B H 0.1632 0.4676 0.1298 0.069 Uiso 1 1 calc R . .
H14C H 0.2173 0.3963 0.1038 0.069 Uiso 1 1 calc R . .
C15 C 0.1125(4) 0.4391(3) 0.4086(2) 0.0545(10) Uani 1 1 d . . .
C16 C -0.0056(4) 0.3511(4) 0.4144(3) 0.0825(16) Uani 1 1 d . . .
H16A H -0.0012 0.2884 0.4301 0.124 Uiso 1 1 calc R . .
H16B H -0.0618 0.3258 0.3627 0.124 Uiso 1 1 calc R . .
H16C H -0.0282 0.3838 0.4541 0.124 Uiso 1 1 calc R . .
C17 C 0.2026(5) 0.4793(4) 0.4884(3) 0.0771(14) Uani 1 1 d . . .
H17A H 0.2082 0.4168 0.5035 0.116 Uiso 1 1 calc R . .
H17B H 0.1812 0.5117 0.5290 0.116 Uiso 1 1 calc R . .
H17C H 0.2760 0.5349 0.4836 0.116 Uiso 1 1 calc R . .
C18 C 0.1035(5) 0.5388(4) 0.3875(3) 0.0898(17) Uani 1 1 d . . .
H18A H 0.0809 0.5687 0.4287 0.135 Uiso 1 1 calc R . .
H18B H 0.0467 0.5151 0.3363 0.135 Uiso 1 1 calc R . .
H18C H 0.1772 0.5959 0.3842 0.135 Uiso 1 1 calc R . .
B B 0.5536(3) 0.7976(3) 0.1827(2) 0.0300(8) Uani 1 1 d . . .
C19 C 0.6279(3) 0.8349(2) 0.11739(18) 0.0286(7) Uani 1 1 d . . .
C20 C 0.6081(3) 0.8947(3) 0.06316(19) 0.0326(7) Uani 1 1 d . . .
H20 H 0.5469 0.9077 0.0613 0.039 Uiso 1 1 calc R . .
C21 C 0.6755(3) 0.9357(3) 0.01184(19) 0.0358(8) Uani 1 1 d . . .
C22 C 0.7646(3) 0.9165(3) 0.0116(2) 0.0372(8) Uani 1 1 d . . .
H22 H 0.8096 0.9430 -0.0237 0.045 Uiso 1 1 calc R . .
C23 C 0.7863(3) 0.8573(3) 0.06471(19) 0.0329(7) Uani 1 1 d . A .
C24 C 0.7201(3) 0.8187(3) 0.11698(19) 0.0306(7) Uani 1 1 d . . .
H24 H 0.7380 0.7803 0.1533 0.037 Uiso 1 1 calc R . .
C25 C 0.6507(4) 1.0008(3) -0.0429(2) 0.0525(10) Uani 1 1 d . . .
C26 C 0.8825(3) 0.8361(3) 0.0655(2) 0.0491(9) Uani 1 1 d D . .
C27 C 0.4192(3) 0.7607(2) 0.14409(19) 0.0301(7) Uani 1 1 d . . .
C28 C 0.3585(3) 0.6997(3) 0.0657(2) 0.0342(7) Uani 1 1 d . . .
H28 H 0.3982 0.6860 0.0322 0.041 Uiso 1 1 calc R . .
C29 C 0.2426(3) 0.6584(3) 0.0350(2) 0.0399(8) Uani 1 1 d . . .
C30 C 0.1808(3) 0.6771(3) 0.0821(2) 0.0452(9) Uani 1 1 d . . .
H30 H 0.1020 0.6498 0.0614 0.054 Uiso 1 1 calc R . .
C31 C 0.2381(3) 0.7366(3) 0.1599(2) 0.0401(8) Uani 1 1 d . B .
C32 C 0.3540(3) 0.7767(3) 0.1906(2) 0.0354(8) Uani 1 1 d . . .
H32 H 0.3902 0.8160 0.2444 0.042 Uiso 1 1 calc R . .
C33 C 0.1838(3) 0.5908(4) -0.0481(3) 0.0585(11) Uani 1 1 d . . .
C34 C 0.1737(3) 0.7567(4) 0.2130(3) 0.0587(11) Uani 1 1 d D . .
C35 C 0.5448(3) 0.6856(3) 0.21020(19) 0.0306(7) Uani 1 1 d . . .
C36 C 0.5349(3) 0.5982(3) 0.1568(2) 0.0330(7) Uani 1 1 d . . .
H36 H 0.5398 0.6063 0.1047 0.040 Uiso 1 1 calc R . .
C37 C 0.5181(3) 0.4992(3) 0.1780(2) 0.0384(8) Uani 1 1 d . C .
C38 C 0.5119(3) 0.4847(3) 0.2541(2) 0.0420(9) Uani 1 1 d . . .
H38 H 0.5020 0.4186 0.2688 0.050 Uiso 1 1 calc R . .
C39 C 0.5204(3) 0.5689(3) 0.3079(2) 0.0402(8) Uani 1 1 d . D .
C40 C 0.5342(3) 0.6662(3) 0.2858(2) 0.0358(8) Uani 1 1 d . . .
H40 H 0.5365 0.7212 0.3231 0.043 Uiso 1 1 calc R . .
C41 C 0.5013(4) 0.4075(3) 0.1163(3) 0.0566(11) Uani 1 1 d D . .
C42 C 0.5139(4) 0.5579(3) 0.3911(2) 0.0573(11) Uani 1 1 d D . .
C43 C 0.6192(3) 0.9065(3) 0.25726(19) 0.0309(7) Uani 1 1 d . . .
C44 C 0.7031(3) 0.9206(3) 0.3244(2) 0.0354(8) Uani 1 1 d . . .
H44 H 0.7230 0.8651 0.3268 0.042 Uiso 1 1 calc R . .
C45 C 0.7579(3) 1.0131(3) 0.3877(2) 0.0416(8) Uani 1 1 d . E .
C46 C 0.7340(3) 1.0984(3) 0.3853(2) 0.0429(9) Uani 1 1 d . . .
H46 H 0.7705 1.1610 0.4283 0.051 Uiso 1 1 calc R . .
C47 C 0.6554(3) 1.0900(3) 0.3182(2) 0.0396(8) Uani 1 1 d . F .
C48 C 0.5993(3) 0.9959(3) 0.25600(19) 0.0339(7) Uani 1 1 d . . .
H48 H 0.5459 0.9920 0.2112 0.041 Uiso 1 1 calc R . .
C49 C 0.8440(4) 1.0196(4) 0.4570(2) 0.0602(11) Uani 1 1 d D . .
C50 C 0.6320(4) 1.1826(3) 0.3113(3) 0.0601(11) Uani 1 1 d D . .
F25A F 0.7251(4) 1.0427(3) -0.0838(2) 0.1267(15) Uani 1 1 d . . .
F25B F 0.5479(3) 0.9441(3) -0.0932(2) 0.1289(15) Uani 1 1 d . . .
F25C F 0.6510(3) 1.0870(2) -0.00452(17) 0.0854(9) Uani 1 1 d . . .
F26A F 0.8833(5) 0.7646(6) 0.1035(5) 0.172(3) Uani 0.855(5) 1 d PD A 1
F26B F 0.8837(3) 0.8027(5) -0.0087(2) 0.1052(17) Uani 0.855(5) 1 d PD A 1
F26C F 0.9831(2) 0.9276(3) 0.0903(3) 0.1118(17) Uani 0.855(5) 1 d PD A 1
F26D F 0.9514(10) 0.8965(13) 0.0317(11) 0.051(2) Uiso 0.145(5) 1 d PD A 2
F26E F 0.9443(10) 0.8517(15) 0.1341(5) 0.051(2) Uiso 0.145(5) 1 d PD A 2
F26F F 0.8528(6) 0.7398(8) 0.0326(10) 0.051(2) Uiso 0.145(5) 1 d PD A 2
F33A F 0.0753(2) 0.5672(3) -0.07426(17) 0.0970(10) Uani 1 1 d . . .
F33B F 0.2327(2) 0.6418(3) -0.10139(15) 0.0884(9) Uani 1 1 d . . .
F33C F 0.1804(3) 0.4947(2) -0.05833(18) 0.1120(12) Uani 1 1 d . . .
F34A F 0.2348(4) 0.8503(4) 0.2669(3) 0.128(2) Uani 0.845(5) 1 d PD B 1
F34B F 0.0903(5) 0.7694(6) 0.1732(3) 0.137(2) Uani 0.845(5) 1 d PD B 1
F34C F 0.1293(6) 0.6786(5) 0.2488(4) 0.145(3) Uani 0.845(5) 1 d PD B 1
F34D F 0.0747(8) 0.6765(9) 0.2006(8) 0.051(2) Uiso 0.155(5) 1 d PD B 2
F34E F 0.2180(10) 0.7718(16) 0.2868(4) 0.051(2) Uiso 0.155(5) 1 d PD B 2
F34F F 0.1622(14) 0.8377(10) 0.2073(9) 0.051(2) Uiso 0.155(5) 1 d PD B 2
F41A F 0.5222(7) 0.3346(4) 0.1467(2) 0.129(2) Uani 0.869(6) 1 d PD C 1
F41B F 0.3987(4) 0.3528(5) 0.0682(4) 0.166(3) Uani 0.869(6) 1 d PD C 1
F41C F 0.5685(5) 0.4415(3) 0.0697(3) 0.1164(18) Uani 0.869(6) 1 d PD C 1
F41D F 0.4490(16) 0.4015(10) 0.0475(4) 0.051(2) Uiso 0.131(6) 1 d PD C 2
F41E F 0.5908(8) 0.4112(11) 0.1092(9) 0.051(2) Uiso 0.131(6) 1 d PD C 2
F41F F 0.4394(16) 0.3127(5) 0.1261(8) 0.051(2) Uiso 0.131(6) 1 d PD C 2
F42A F 0.5137(7) 0.4656(3) 0.4068(2) 0.150(3) Uani 0.851(6) 1 d PD D 1
F42B F 0.6048(3) 0.6367(3) 0.44579(15) 0.0877(14) Uani 0.851(6) 1 d PD D 1
F42C F 0.4270(5) 0.5552(9) 0.4062(3) 0.179(3) Uani 0.851(6) 1 d PD D 1
F42D F 0.4903(15) 0.6243(11) 0.4262(4) 0.051(2) Uiso 0.149(6) 1 d PD D 2
F42E F 0.4385(12) 0.4656(9) 0.3951(3) 0.051(2) Uiso 0.149(6) 1 d PD D 2
F42F F 0.6047(9) 0.5765(16) 0.4371(4) 0.051(2) Uiso 0.149(6) 1 d PD D 2
F49A F 0.8673(5) 1.0932(4) 0.5218(2) 0.146(2) Uani 0.936(4) 1 d PD E 1
F49B F 0.8137(3) 0.9253(3) 0.4802(2) 0.0904(12) Uani 0.936(4) 1 d PD E 1
F49C F 0.9424(3) 1.0470(5) 0.4423(2) 0.1295(19) Uani 0.936(4) 1 d PD E 1
F49D F 0.892(2) 0.966(3) 0.4413(6) 0.051(2) Uiso 0.064(4) 1 d PD E 2
F49E F 0.9249(17) 1.1155(9) 0.4891(14) 0.051(2) Uiso 0.064(4) 1 d PD E 2
F49F F 0.8072(9) 0.985(3) 0.5141(10) 0.051(2) Uiso 0.064(4) 1 d PD E 2
F50A F 0.6799(4) 1.2613(3) 0.3762(2) 0.1187(16) Uani 0.943(4) 1 d PD F 1
F50B F 0.6715(4) 1.2329(3) 0.2536(3) 0.1162(15) Uani 0.943(4) 1 d PD F 1
F50C F 0.5233(3) 1.1500(2) 0.2891(3) 0.1005(13) Uani 0.943(4) 1 d PD F 1
F50D F 0.571(3) 1.1706(15) 0.2444(9) 0.051(2) Uiso 0.057(4) 1 d PD F 2
F50E F 0.583(3) 1.199(2) 0.3595(15) 0.051(2) Uiso 0.057(4) 1 d PD F 2
F50F F 0.7196(9) 1.2748(8) 0.321(2) 0.051(2) Uiso 0.057(4) 1 d PD F 2
C51S C 0.8410(7) 0.6329(7) 0.2576(5) 0.135(3) Uani 1 1 d . . .
H51A H 0.7780 0.6160 0.2111 0.162 Uiso 1 1 d R G .
H51B H 0.9089 0.6528 0.2386 0.162 Uiso 1 1 d R . .
Cl1S Cl 0.81025(19) 0.52115(17) 0.29133(12) 0.1294(6) Uani 1 1 d . G .
Cl2S Cl 0.8660(4) 0.7524(3) 0.3261(2) 0.1740(15) Uani 0.830(9) 1 d P G 1
Cl2T Cl 0.922(2) 0.7376(18) 0.3310(12) 0.174 Uiso 0.170(9) 1 d P G 2
Cl3S Cl 0.545(2) 0.1633(19) 0.5570(10) 0.273(12) Uani 0.34(3) 1 d P . .
Cl4S Cl 0.564(4) 0.073(4) 0.5374(16) 0.61(3) Uani 0.52(5) 1 d P . .
Cl5S Cl 0.481(3) 0.042(6) 0.495(3) 0.53(5) Uani 0.34(4) 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
C2 Ni C3 40.58(18) . . ?
C2 Ni C1 40.59(19) . . ?
C3 Ni C1 71.28(19) . . ?
C2 Ni C6 149.87(17) . . ?
C3 Ni C6 109.65(16) . . ?
C1 Ni C6 143.30(18) . . ?
C2 Ni C7 133.57(18) . . ?
C3 Ni C7 102.20(16) . . ?
C1 Ni C7 173.46(17) . . ?
C6 Ni C7 38.60(13) . . ?
C2 Ni C8 125.20(18) . . ?
C3 Ni C8 120.11(18) . . ?
C1 Ni C8 145.03(18) . . ?
C6 Ni C8 68.07(13) . . ?
C7 Ni C8 37.78(13) . . ?
C2 Ni C5 153.56(18) . . ?
C3 Ni C5 135.87(17) . . ?
C1 Ni C5 115.37(18) . . ?
C6 Ni C5 38.04(12) . . ?
C7 Ni C5 69.52(13) . . ?
C8 Ni C5 80.58(13) . . ?
C2 Ni C4 140.80(17) . . ?
C3 Ni C4 172.18(18) . . ?
C1 Ni C4 106.08(17) . . ?
C6 Ni C4 67.80(13) . . ?
C7 Ni C4 80.45(13) . . ?
C8 Ni C4 66.38(13) . . ?
C5 Ni C4 38.02(12) . . ?
C2 Ni C9 127.18(17) . . ?
C3 Ni C9 150.63(18) . . ?
C1 Ni C9 117.36(17) . . ?
C6 Ni C9 80.53(13) . . ?
C7 Ni C9 68.04(13) . . ?
C8 Ni C9 36.68(13) . . ?
C5 Ni C9 68.60(13) . . ?
C4 Ni C9 37.17(13) . . ?
C2 C1 Ni 67.3(2) . . ?
C2 C1 H1A 117.0 . . ?
Ni C1 H1A 117.0 . . ?
C2 C1 H1B 117.0 . . ?
Ni C1 H1B 117.0 . . ?
H1A C1 H1B 114.0 . . ?
C3 C2 C1 116.8(5) . . ?
C3 C2 Ni 71.8(3) . . ?
C1 C2 Ni 72.1(3) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
Ni C2 H2 121.5 . . ?
C2 C3 Ni 67.6(3) . . ?
C2 C3 H3A 116.9 . . ?
Ni C3 H3A 116.9 . . ?
C2 C3 H3B 116.9 . . ?
Ni C3 H3B 116.9 . . ?
H3A C3 H3B 113.9 . . ?
O C4 C9 116.3(3) . . ?
O C4 C5 120.8(3) . . ?
C9 C4 C5 122.9(3) . . ?
O C4 Ni 131.4(3) . . ?
C9 C4 Ni 73.3(2) . . ?
C5 C4 Ni 70.7(2) . . ?
C6 C5 C4 116.5(3) . . ?
C6 C5 C10 120.9(3) . . ?
C4 C5 C10 122.6(3) . . ?
C6 C5 Ni 68.48(19) . . ?
C4 C5 Ni 71.3(2) . . ?
C10 C5 Ni 132.7(2) . . ?
C5 C6 C7 122.4(3) . . ?
C5 C6 Ni 73.48(19) . . ?
C7 C6 Ni 71.15(19) . . ?
C5 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
Ni C6 H6 118.3 . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 C14 120.3(3) . . ?
C6 C7 C14 121.2(3) . . ?
C8 C7 Ni 73.1(2) . . ?
C6 C7 Ni 70.25(19) . . ?
C14 C7 Ni 128.9(2) . . ?
C9 C8 C7 122.6(3) . . ?
C9 C8 Ni 73.9(2) . . ?
C7 C8 Ni 69.07(19) . . ?
C9 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
Ni C8 H8 117.9 . . ?
C8 C9 C4 117.2(3) . . ?
C8 C9 C15 120.6(3) . . ?
C4 C9 C15 122.2(3) . . ?
C8 C9 Ni 69.4(2) . . ?
C4 C9 Ni 69.5(2) . . ?
C15 C9 Ni 133.4(3) . . ?
C4 O H1OH 118(3) . . ?
C13 C10 C12 107.2(3) . . ?
C13 C10 C11 106.7(3) . . ?
C12 C10 C11 110.5(3) . . ?
C13 C10 C5 111.0(3) . . ?
C12 C10 C5 109.1(3) . . ?
C11 C10 C5 112.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C18 108.1(4) . . ?
C17 C15 C16 110.8(4) . . ?
C18 C15 C16 107.9(4) . . ?
C17 C15 C9 109.5(3) . . ?
C18 C15 C9 110.6(3) . . ?
C16 C15 C9 109.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C43 B C35 112.7(3) . . ?
C43 B C27 112.3(3) . . ?
C35 B C27 103.2(2) . . ?
C43 B C19 104.6(3) . . ?
C35 B C19 112.5(2) . . ?
C27 B C19 111.8(3) . . ?
C20 C19 C24 115.8(3) . . ?
C20 C19 B 120.9(3) . . ?
C24 C19 B 123.1(3) . . ?
C21 C20 C19 122.4(3) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 C25 120.2(3) . . ?
C20 C21 C25 119.2(3) . . ?
C21 C22 C23 118.4(3) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 C26 119.1(3) . . ?
C24 C23 C26 120.2(3) . . ?
C23 C24 C19 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
F25A C25 F25B 108.5(4) . . ?
F25A C25 F25C 104.8(3) . . ?
F25B C25 F25C 103.0(4) . . ?
F25A C25 C21 113.9(3) . . ?
F25B C25 C21 113.1(3) . . ?
F25C C25 C21 112.6(3) . . ?
F26D C26 F26F 104.7(8) . . ?
F26D C26 F26E 103.6(8) . . ?
F26F C26 F26E 103.9(7) . . ?
F26D C26 F26A 131.0(4) . . ?
F26F C26 F26A 56.5(7) . . ?
F26E C26 F26A 51.6(7) . . ?
F26D C26 F26C 45.6(8) . . ?
F26F C26 F26C 131.6(4) . . ?
F26E C26 F26C 62.7(8) . . ?
F26A C26 F26C 109.5(5) . . ?
F26D C26 F26B 56.3(8) . . ?
F26F C26 F26B 53.9(8) . . ?
F26E C26 F26B 133.3(4) . . ?
F26A C26 F26B 106.7(5) . . ?
F26C C26 F26B 99.7(3) . . ?
F26D C26 C23 113.7(4) . . ?
F26F C26 C23 114.7(4) . . ?
F26E C26 C23 114.9(4) . . ?
F26A C26 C23 115.2(3) . . ?
F26C C26 C23 112.8(3) . . ?
F26B C26 C23 111.8(3) . . ?
C28 C27 C32 115.2(3) . . ?
C28 C27 B 122.4(3) . . ?
C32 C27 B 122.0(3) . . ?
C29 C28 C27 123.0(3) . . ?
C29 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 C33 119.4(3) . . ?
C30 C29 C33 120.0(3) . . ?
C31 C30 C29 118.0(3) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 C34 119.6(3) . . ?
C32 C31 C34 119.2(4) . . ?
C31 C32 C27 122.1(3) . . ?
C31 C32 H32 118.9 . . ?
C27 C32 H32 118.9 . . ?
F33C C33 F33B 105.9(4) . . ?
F33C C33 F33A 106.1(4) . . ?
F33B C33 F33A 103.9(3) . . ?
F33C C33 C29 113.4(3) . . ?
F33B C33 C29 112.9(3) . . ?
F33A C33 C29 113.8(4) . . ?
F34F C34 F34D 105.2(7) . . ?
F34F C34 F34E 104.6(8) . . ?
F34D C34 F34E 103.4(7) . . ?
F34F C34 F34C 131.4(4) . . ?
F34D C34 F34C 46.8(7) . . ?
F34E C34 F34C 60.6(7) . . ?
F34F C34 F34A 57.8(8) . . ?
F34D C34 F34A 132.7(4) . . ?
F34E C34 F34A 51.6(7) . . ?
F34C C34 F34A 108.0(5) . . ?
F34F C34 F34B 46.2(7) . . ?
F34D C34 F34B 64.2(7) . . ?
F34E C34 F34B 132.7(4) . . ?
F34C C34 F34B 107.2(5) . . ?
F34A C34 F34B 101.6(4) . . ?
F34F C34 C31 114.8(4) . . ?
F34D C34 C31 113.2(4) . . ?
F34E C34 C31 114.4(4) . . ?
F34C C34 C31 113.2(3) . . ?
F34A C34 C31 113.8(3) . . ?
F34B C34 C31 112.2(4) . . ?
C36 C35 C40 115.4(3) . . ?
C36 C35 B 122.1(3) . . ?
C40 C35 B 122.2(3) . . ?
C35 C36 C37 122.3(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 C41 120.4(3) . . ?
C36 C37 C41 118.9(3) . . ?
C39 C38 C37 118.6(3) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 C42 121.1(3) . . ?
C40 C39 C42 118.4(3) . . ?
C39 C40 C35 122.5(3) . . ?
C39 C40 H40 118.7 . . ?
C35 C40 H40 118.7 . . ?
F41E C41 F41D 105.0(8) . . ?
F41E C41 F41F 106.2(8) . . ?
F41D C41 F41F 101.2(8) . . ?
F41E C41 F41B 130.4(5) . . ?
F41D C41 F41B 40.7(8) . . ?
F41F C41 F41B 64.6(8) . . ?
F41E C41 F41C 42.3(8) . . ?
F41D C41 F41C 67.5(8) . . ?
F41F C41 F41C 131.4(5) . . ?
F41B C41 F41C 105.0(5) . . ?
F41E C41 F41A 65.2(9) . . ?
F41D C41 F41A 130.9(5) . . ?
F41F C41 F41A 46.2(8) . . ?
F41B C41 F41A 107.2(5) . . ?
F41C C41 F41A 104.5(4) . . ?
F41E C41 C37 115.1(4) . . ?
F41D C41 C37 113.9(4) . . ?
F41F C41 C37 114.1(4) . . ?
F41B C41 C37 112.6(3) . . ?
F41C C41 C37 113.5(3) . . ?
F41A C41 C37 113.3(4) . . ?
F42E C42 F42F 106.7(8) . . ?
F42E C42 F42D 103.0(8) . . ?
F42F C42 F42D 103.9(7) . . ?
F42E C42 F42C 64.5(7) . . ?
F42F C42 F42C 130.2(5) . . ?
F42D C42 F42C 42.3(7) . . ?
F42E C42 F42B 130.9(5) . . ?
F42F C42 F42B 38.4(8) . . ?
F42D C42 F42B 69.8(8) . . ?
F42C C42 F42B 108.1(5) . . ?
F42E C42 F42A 46.3(7) . . ?
F42F C42 F42A 66.1(8) . . ?
F42D C42 F42A 132.8(4) . . ?
F42C C42 F42A 107.3(5) . . ?
F42B C42 F42A 102.2(4) . . ?
F42E C42 C39 114.1(4) . . ?
F42F C42 C39 113.8(4) . . ?
F42D C42 C39 114.1(4) . . ?
F42C C42 C39 114.0(4) . . ?
F42B C42 C39 112.7(3) . . ?
F42A C42 C39 111.7(4) . . ?
C44 C43 C48 115.2(3) . . ?
C44 C43 B 123.0(3) . . ?
C48 C43 B 121.7(3) . . ?
C45 C44 C43 122.6(3) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 C49 120.8(3) . . ?
C44 C45 C49 118.7(3) . . ?
C45 C46 C47 118.6(3) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 C50 120.3(3) . . ?
C48 C47 C50 119.3(3) . . ?
C47 C48 C43 122.6(3) . . ?
C47 C48 H48 118.7 . . ?
C43 C48 H48 118.7 . . ?
F49E C49 F49F 103.3(9) . . ?
F49E C49 F49D 104.0(9) . . ?
F49F C49 F49D 103.6(9) . . ?
F49E C49 F49C 62.8(15) . . ?
F49F C49 F49C 130.9(5) . . ?
F49D C49 F49C 46.1(16) . . ?
F49E C49 F49B 130.9(5) . . ?
F49F C49 F49B 46.8(16) . . ?
F49D C49 F49B 61.8(16) . . ?
F49C C49 F49B 104.6(4) . . ?
F49E C49 F49A 46.7(15) . . ?
F49F C49 F49A 61.6(15) . . ?
F49D C49 F49A 131.3(5) . . ?
F49C C49 F49A 106.1(4) . . ?
F49B C49 F49A 105.1(4) . . ?
F49E C49 C45 114.3(4) . . ?
F49F C49 C45 115.5(4) . . ?
F49D C49 C45 114.7(4) . . ?
F49C C49 C45 112.9(3) . . ?
F49B C49 C45 114.1(3) . . ?
F49A C49 C45 113.3(4) . . ?
F50D C50 F50F 103.5(10) . . ?
F50D C50 F50E 104.5(10) . . ?
F50F C50 F50E 104.3(9) . . ?
F50D C50 F50A 132.2(5) . . ?
F50F C50 F50A 55.5(16) . . ?
F50E C50 F50A 53.6(16) . . ?
F50D C50 F50C 50.9(16) . . ?
F50F C50 F50C 132.2(5) . . ?
F50E C50 F50C 58.5(16) . . ?
F50A C50 F50C 108.1(4) . . ?
F50D C50 F50B 55.3(16) . . ?
F50F C50 F50B 53.4(16) . . ?
F50E C50 F50B 133.2(4) . . ?
F50A C50 F50B 105.6(4) . . ?
F50C C50 F50B 103.4(4) . . ?
F50D C50 C47 113.7(4) . . ?
F50F C50 C47 113.8(4) . . ?
F50E C50 C47 115.6(4) . . ?
F50A C50 C47 114.1(4) . . ?
F50C C50 C47 113.6(4) . . ?
F50B C50 C47 111.2(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
Ni C2 1.958(5) . ?
Ni C3 2.011(4) . ?
Ni C1 2.019(4) . ?
Ni C6 2.126(4) . ?
Ni C7 2.138(3) . ?
Ni C8 2.191(4) . ?
Ni C5 2.191(4) . ?
Ni C4 2.199(4) . ?
Ni C9 2.248(4) . ?
C1 C2 1.380(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.377(6) . ?
C2 H2 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 O 1.353(4) . ?
C4 C9 1.418(5) . ?
C4 C5 1.430(5) . ?
C5 C6 1.408(5) . ?
C5 C10 1.545(5) . ?
C6 C7 1.409(5) . ?
C6 H6 0.9900 . ?
C7 C8 1.402(5) . ?
C7 C14 1.502(5) . ?
C8 C9 1.398(5) . ?
C8 H8 0.9900 . ?
C9 C15 1.547(5) . ?
O H1OH 0.8599(12) . ?
C10 C13 1.519(5) . ?
C10 C12 1.532(6) . ?
C10 C11 1.537(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C17 1.517(7) . ?
C15 C18 1.531(6) . ?
C15 C16 1.542(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
B C43 1.631(5) . ?
B C35 1.642(5) . ?
B C27 1.642(5) . ?
B C19 1.645(5) . ?
C19 C20 1.395(4) . ?
C19 C24 1.397(4) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.378(5) . ?
C21 C25 1.483(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.387(4) . ?
C23 C26 1.489(5) . ?
C24 H24 0.9400 . ?
C25 F25A 1.310(5) . ?
C25 F25B 1.310(5) . ?
C25 F25C 1.316(5) . ?
C26 F26D 1.238(7) . ?
C26 F26F 1.240(7) . ?
C26 F26E 1.257(8) . ?
C26 F26A 1.258(5) . ?
C26 F26C 1.313(5) . ?
C26 F26B 1.338(5) . ?
C27 C28 1.392(5) . ?
C27 C32 1.401(4) . ?
C28 C29 1.381(5) . ?
C28 H28 0.9400 . ?
C29 C30 1.384(5) . ?
C29 C33 1.480(6) . ?
C30 C31 1.374(5) . ?
C30 H30 0.9400 . ?
C31 C32 1.384(5) . ?
C31 C34 1.496(5) . ?
C32 H32 0.9400 . ?
C33 F33C 1.316(5) . ?
C33 F33B 1.326(5) . ?
C33 F33A 1.339(5) . ?
C34 F34F 1.227(7) . ?
C34 F34D 1.248(8) . ?
C34 F34E 1.261(7) . ?
C34 F34C 1.271(5) . ?
C34 F34A 1.304(6) . ?
C34 F34B 1.320(5) . ?
C35 C36 1.393(5) . ?
C35 C40 1.396(4) . ?
C36 C37 1.394(5) . ?
C36 H36 0.9400 . ?
C37 C38 1.376(5) . ?
C37 C41 1.483(5) . ?
C38 C39 1.372(5) . ?
C38 H38 0.9400 . ?
C39 C40 1.389(5) . ?
C39 C42 1.493(5) . ?
C40 H40 0.9400 . ?
C41 F41E 1.243(8) . ?
C41 F41D 1.245(8) . ?
C41 F41F 1.246(8) . ?
C41 F41B 1.293(6) . ?
C41 F41C 1.307(5) . ?
C41 F41A 1.316(5) . ?
C42 F42E 1.238(8) . ?
C42 F42F 1.238(7) . ?
C42 F42D 1.262(8) . ?
C42 F42C 1.264(6) . ?
C42 F42B 1.306(5) . ?
C42 F42A 1.345(6) . ?
C43 C44 1.399(5) . ?
C43 C48 1.401(4) . ?
C44 C45 1.385(5) . ?
C44 H44 0.9400 . ?
C45 C46 1.382(5) . ?
C45 C49 1.481(5) . ?
C46 C47 1.382(5) . ?
C46 H46 0.9400 . ?
C47 C48 1.387(5) . ?
C47 C50 1.486(5) . ?
C48 H48 0.9400 . ?
C49 F49E 1.243(8) . ?
C49 F49F 1.247(8) . ?
C49 F49D 1.248(8) . ?
C49 F49C 1.314(5) . ?
C49 F49B 1.316(5) . ?
C49 F49A 1.322(6) . ?
C50 F50D 1.240(8) . ?
C50 F50F 1.246(8) . ?
C50 F50E 1.249(8) . ?
C50 F50A 1.302(5) . ?
C50 F50C 1.304(5) . ?
C50 F50B 1.345(5) . ?
C51S Cl1S 1.621(8) . ?
C51S Cl2S 1.796(9) . ?
C51S H51A 0.9800 . ?
C51S H51B 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Ni C1 C2 -33.2(3) . . . . ?
C6 Ni C1 C2 -131.2(3) . . . . ?
C7 Ni C1 C2 -28.4(17) . . . . ?
C8 Ni C1 C2 82.9(4) . . . . ?
C5 Ni C1 C2 -165.9(3) . . . . ?
C4 Ni C1 C2 154.6(3) . . . . ?
C9 Ni C1 C2 116.2(3) . . . . ?
Ni C1 C2 C3 57.9(4) . . . . ?
C1 Ni C2 C3 -127.2(5) . . . . ?
C6 Ni C2 C3 -10.8(5) . . . . ?
C7 Ni C2 C3 48.5(4) . . . . ?
C8 Ni C2 C3 96.9(3) . . . . ?
C5 Ni C2 C3 -97.5(4) . . . . ?
C4 Ni C2 C3 -168.0(3) . . . . ?
C9 Ni C2 C3 142.7(3) . . . . ?
C3 Ni C2 C1 127.2(5) . . . . ?
C6 Ni C2 C1 116.4(4) . . . . ?
C7 Ni C2 C1 175.7(3) . . . . ?
C8 Ni C2 C1 -135.9(3) . . . . ?
C5 Ni C2 C1 29.7(5) . . . . ?
C4 Ni C2 C1 -40.8(4) . . . . ?
C9 Ni C2 C1 -90.1(3) . . . . ?
C1 C2 C3 Ni -58.1(4) . . . . ?
C1 Ni C3 C2 33.2(3) . . . . ?
C6 Ni C3 C2 174.2(3) . . . . ?
C7 Ni C3 C2 -146.3(3) . . . . ?
C8 Ni C3 C2 -110.3(3) . . . . ?
C5 Ni C3 C2 140.7(3) . . . . ?
C4 Ni C3 C2 104.7(11) . . . . ?
C9 Ni C3 C2 -79.6(4) . . . . ?
C2 Ni C4 O 22.5(5) . . . . ?
C3 Ni C4 O -72.9(12) . . . . ?
C1 Ni C4 O -3.7(4) . . . . ?
C6 Ni C4 O -145.3(3) . . . . ?
C7 Ni C4 O 176.6(3) . . . . ?
C8 Ni C4 O 139.9(3) . . . . ?
C5 Ni C4 O -114.5(4) . . . . ?
C9 Ni C4 O 110.6(4) . . . . ?
C2 Ni C4 C9 -88.0(3) . . . . ?
C3 Ni C4 C9 176.5(11) . . . . ?
C1 Ni C4 C9 -114.3(2) . . . . ?
C6 Ni C4 C9 104.1(2) . . . . ?
C7 Ni C4 C9 66.1(2) . . . . ?
C8 Ni C4 C9 29.30(19) . . . . ?
C5 Ni C4 C9 134.9(3) . . . . ?
C2 Ni C4 C5 137.1(3) . . . . ?
C3 Ni C4 C5 41.6(12) . . . . ?
C1 Ni C4 C5 110.8(2) . . . . ?
C6 Ni C4 C5 -30.79(18) . . . . ?
C7 Ni C4 C5 -68.9(2) . . . . ?
C8 Ni C4 C5 -105.6(2) . . . . ?
C9 Ni C4 C5 -134.9(3) . . . . ?
O C4 C5 C6 -179.6(3) . . . . ?
C9 C4 C5 C6 -0.8(5) . . . . ?
Ni C4 C5 C6 53.1(3) . . . . ?
O C4 C5 C10 -1.9(5) . . . . ?
C9 C4 C5 C10 176.9(3) . . . . ?
Ni C4 C5 C10 -129.2(3) . . . . ?
O C4 C5 Ni 127.4(3) . . . . ?
C9 C4 C5 Ni -53.9(3) . . . . ?
C2 Ni C5 C6 125.6(4) . . . . ?
C3 Ni C5 C6 57.7(3) . . . . ?
C1 Ni C5 C6 146.5(2) . . . . ?
C7 Ni C5 C6 -28.77(19) . . . . ?
C8 Ni C5 C6 -66.3(2) . . . . ?
C4 Ni C5 C6 -129.7(3) . . . . ?
C9 Ni C5 C6 -102.4(2) . . . . ?
C2 Ni C5 C4 -104.7(4) . . . . ?
C3 Ni C5 C4 -172.5(2) . . . . ?
C1 Ni C5 C4 -83.8(2) . . . . ?
C6 Ni C5 C4 129.7(3) . . . . ?
C7 Ni C5 C4 101.0(2) . . . . ?
C8 Ni C5 C4 63.4(2) . . . . ?
C9 Ni C5 C4 27.36(19) . . . . ?
C2 Ni C5 C10 12.9(5) . . . . ?
C3 Ni C5 C10 -55.0(4) . . . . ?
C1 Ni C5 C10 33.8(4) . . . . ?
C6 Ni C5 C10 -112.7(4) . . . . ?
C7 Ni C5 C10 -141.5(3) . . . . ?
C8 Ni C5 C10 -179.0(3) . . . . ?
C4 Ni C5 C10 117.5(4) . . . . ?
C9 Ni C5 C10 144.9(3) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C10 C5 C6 C7 -178.1(3) . . . . ?
Ni C5 C6 C7 54.1(3) . . . . ?
C4 C5 C6 Ni -54.5(3) . . . . ?
C10 C5 C6 Ni 127.8(3) . . . . ?
C2 Ni C6 C5 -133.8(4) . . . . ?
C3 Ni C6 C5 -141.3(2) . . . . ?
C1 Ni C6 C5 -56.5(3) . . . . ?
C7 Ni C6 C5 133.7(3) . . . . ?
C8 Ni C6 C5 103.2(2) . . . . ?
C4 Ni C6 C5 30.77(19) . . . . ?
C9 Ni C6 C5 67.2(2) . . . . ?
C2 Ni C6 C7 92.4(4) . . . . ?
C3 Ni C6 C7 85.0(2) . . . . ?
C1 Ni C6 C7 169.7(3) . . . . ?
C8 Ni C6 C7 -30.5(2) . . . . ?
C5 Ni C6 C7 -133.7(3) . . . . ?
C4 Ni C6 C7 -102.9(2) . . . . ?
C9 Ni C6 C7 -66.5(2) . . . . ?
C5 C6 C7 C8 1.8(5) . . . . ?
Ni C6 C7 C8 56.9(3) . . . . ?
C5 C6 C7 C14 -179.4(3) . . . . ?
Ni C6 C7 C14 -124.3(3) . . . . ?
C5 C6 C7 Ni -55.1(3) . . . . ?
C2 Ni C7 C8 94.1(3) . . . . ?
C3 Ni C7 C8 124.0(2) . . . . ?
C1 Ni C7 C8 119.4(15) . . . . ?
C6 Ni C7 C8 -129.7(3) . . . . ?
C5 Ni C7 C8 -101.3(2) . . . . ?
C4 Ni C7 C8 -63.5(2) . . . . ?
C9 Ni C7 C8 -27.0(2) . . . . ?
C2 Ni C7 C6 -136.2(3) . . . . ?
C3 Ni C7 C6 -106.3(2) . . . . ?
C1 Ni C7 C6 -110.9(15) . . . . ?
C8 Ni C7 C6 129.7(3) . . . . ?
C5 Ni C7 C6 28.39(19) . . . . ?
C4 Ni C7 C6 66.2(2) . . . . ?
C9 Ni C7 C6 102.8(2) . . . . ?
C2 Ni C7 C14 -21.6(4) . . . . ?
C3 Ni C7 C14 8.3(3) . . . . ?
C1 Ni C7 C14 3.7(17) . . . . ?
C6 Ni C7 C14 114.6(4) . . . . ?
C8 Ni C7 C14 -115.7(4) . . . . ?
C5 Ni C7 C14 143.0(3) . . . . ?
C4 Ni C7 C14 -179.2(3) . . . . ?
C9 Ni C7 C14 -142.6(3) . . . . ?
C6 C7 C8 C9 -2.1(5) . . . . ?
C14 C7 C8 C9 179.1(3) . . . . ?
Ni C7 C8 C9 53.4(3) . . . . ?
C6 C7 C8 Ni -55.5(3) . . . . ?
C14 C7 C8 Ni 125.7(3) . . . . ?
C2 Ni C8 C9 106.9(3) . . . . ?
C3 Ni C8 C9 155.2(2) . . . . ?
C1 Ni C8 C9 54.7(4) . . . . ?
C6 Ni C8 C9 -104.1(2) . . . . ?
C7 Ni C8 C9 -135.2(3) . . . . ?
C5 Ni C8 C9 -66.6(2) . . . . ?
C4 Ni C8 C9 -29.7(2) . . . . ?
C2 Ni C8 C7 -117.8(3) . . . . ?
C3 Ni C8 C7 -69.5(3) . . . . ?
C1 Ni C8 C7 -170.0(3) . . . . ?
C6 Ni C8 C7 31.1(2) . . . . ?
C5 Ni C8 C7 68.6(2) . . . . ?
C4 Ni C8 C7 105.6(2) . . . . ?
C9 Ni C8 C7 135.2(3) . . . . ?
C7 C8 C9 C4 1.0(5) . . . . ?
Ni C8 C9 C4 52.2(3) . . . . ?
C7 C8 C9 C15 179.6(3) . . . . ?
Ni C8 C9 C15 -129.1(3) . . . . ?
C7 C8 C9 Ni -51.3(3) . . . . ?
O C4 C9 C8 179.4(3) . . . . ?
C5 C4 C9 C8 0.6(5) . . . . ?
Ni C4 C9 C8 -52.2(3) . . . . ?
O C4 C9 C15 0.7(5) . . . . ?
C5 C4 C9 C15 -178.1(3) . . . . ?
Ni C4 C9 C15 129.2(3) . . . . ?
O C4 C9 Ni -128.5(3) . . . . ?
C5 C4 C9 Ni 52.7(3) . . . . ?
C2 Ni C9 C8 -101.1(3) . . . . ?
C3 Ni C9 C8 -47.7(4) . . . . ?
C1 Ni C9 C8 -148.2(2) . . . . ?
C6 Ni C9 C8 65.8(2) . . . . ?
C7 Ni C9 C8 27.7(2) . . . . ?
C5 Ni C9 C8 103.4(2) . . . . ?
C4 Ni C9 C8 131.3(3) . . . . ?
C2 Ni C9 C4 127.5(3) . . . . ?
C3 Ni C9 C4 -179.0(3) . . . . ?
C1 Ni C9 C4 80.4(3) . . . . ?
C6 Ni C9 C4 -65.5(2) . . . . ?
C7 Ni C9 C4 -103.6(2) . . . . ?
C8 Ni C9 C4 -131.3(3) . . . . ?
C5 Ni C9 C4 -27.94(19) . . . . ?
C2 Ni C9 C15 12.1(4) . . . . ?
C3 Ni C9 C15 65.5(5) . . . . ?
C1 Ni C9 C15 -35.0(4) . . . . ?
C6 Ni C9 C15 179.0(4) . . . . ?
C7 Ni C9 C15 140.9(4) . . . . ?
C8 Ni C9 C15 113.2(4) . . . . ?
C5 Ni C9 C15 -143.4(4) . . . . ?
C4 Ni C9 C15 -115.5(4) . . . . ?
C6 C5 C10 C13 -4.5(5) . . . . ?
C4 C5 C10 C13 177.9(3) . . . . ?
Ni C5 C10 C13 83.7(4) . . . . ?
C6 C5 C10 C12 113.4(4) . . . . ?
C4 C5 C10 C12 -64.2(4) . . . . ?
Ni C5 C10 C12 -158.4(3) . . . . ?
C6 C5 C10 C11 -123.9(3) . . . . ?
C4 C5 C10 C11 58.5(4) . . . . ?
Ni C5 C10 C11 -35.6(4) . . . . ?
C8 C9 C15 C17 -117.7(4) . . . . ?
C4 C9 C15 C17 60.9(5) . . . . ?
Ni C9 C15 C17 152.5(3) . . . . ?
C8 C9 C15 C18 1.4(5) . . . . ?
C4 C9 C15 C18 180.0(4) . . . . ?
Ni C9 C15 C18 -88.4(5) . . . . ?
C8 C9 C15 C16 120.5(4) . . . . ?
C4 C9 C15 C16 -61.0(5) . . . . ?
Ni C9 C15 C16 30.6(5) . . . . ?
C43 B C19 C20 -83.9(3) . . . . ?
C35 B C19 C20 153.4(3) . . . . ?
C27 B C19 C20 37.9(4) . . . . ?
C43 B C19 C24 90.1(3) . . . . ?
C35 B C19 C24 -32.6(4) . . . . ?
C27 B C19 C24 -148.1(3) . . . . ?
C24 C19 C20 C21 0.0(5) . . . . ?
B C19 C20 C21 174.4(3) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C19 C20 C21 C25 -178.6(3) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C25 C21 C22 C23 178.7(3) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C21 C22 C23 C26 -179.8(3) . . . . ?
C22 C23 C24 C19 1.6(5) . . . . ?
C26 C23 C24 C19 -178.8(3) . . . . ?
C20 C19 C24 C23 -1.4(5) . . . . ?
B C19 C24 C23 -175.6(3) . . . . ?
C22 C21 C25 F25A -5.1(6) . . . . ?
C20 C21 C25 F25A 174.8(4) . . . . ?
C22 C21 C25 F25B 119.4(4) . . . . ?
C20 C21 C25 F25B -60.7(5) . . . . ?
C22 C21 C25 F25C -124.3(4) . . . . ?
C20 C21 C25 F25C 55.6(5) . . . . ?
C22 C23 C26 F26D 16.6(11) . . . . ?
C24 C23 C26 F26D -163.0(10) . . . . ?
C22 C23 C26 F26F -103.9(10) . . . . ?
C24 C23 C26 F26F 76.5(11) . . . . ?
C22 C23 C26 F26E 135.7(10) . . . . ?
C24 C23 C26 F26E -43.9(10) . . . . ?
C22 C23 C26 F26A -166.9(6) . . . . ?
C24 C23 C26 F26A 13.5(7) . . . . ?
C22 C23 C26 F26C 66.5(5) . . . . ?
C24 C23 C26 F26C -113.1(4) . . . . ?
C22 C23 C26 F26B -44.9(5) . . . . ?
C24 C23 C26 F26B 135.5(4) . . . . ?
C43 B C27 C28 156.3(3) . . . . ?
C35 B C27 C28 -82.0(3) . . . . ?
C19 B C27 C28 39.0(4) . . . . ?
C43 B C27 C32 -31.6(4) . . . . ?
C35 B C27 C32 90.1(3) . . . . ?
C19 B C27 C32 -148.8(3) . . . . ?
C32 C27 C28 C29 0.6(4) . . . . ?
B C27 C28 C29 173.2(3) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C27 C28 C29 C33 -177.7(3) . . . . ?
C28 C29 C30 C31 -0.6(5) . . . . ?
C33 C29 C30 C31 177.5(3) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C29 C30 C31 C34 -178.9(3) . . . . ?
C30 C31 C32 C27 1.2(5) . . . . ?
C34 C31 C32 C27 179.9(3) . . . . ?
C28 C27 C32 C31 -1.3(4) . . . . ?
B C27 C32 C31 -174.0(3) . . . . ?
C28 C29 C33 F33C 66.3(5) . . . . ?
C30 C29 C33 F33C -111.8(4) . . . . ?
C28 C29 C33 F33B -54.2(5) . . . . ?
C30 C29 C33 F33B 127.7(4) . . . . ?
C28 C29 C33 F33A -172.2(3) . . . . ?
C30 C29 C33 F33A 9.7(5) . . . . ?
C30 C31 C34 F34F -85.0(11) . . . . ?
C32 C31 C34 F34F 96.3(10) . . . . ?
C30 C31 C34 F34D 35.9(10) . . . . ?
C32 C31 C34 F34D -142.8(9) . . . . ?
C30 C31 C34 F34E 154.0(10) . . . . ?
C32 C31 C34 F34E -24.7(11) . . . . ?
C30 C31 C34 F34C 87.1(6) . . . . ?
C32 C31 C34 F34C -91.6(6) . . . . ?
C30 C31 C34 F34A -149.0(5) . . . . ?
C32 C31 C34 F34A 32.3(6) . . . . ?
C30 C31 C34 F34B -34.4(6) . . . . ?
C32 C31 C34 F34B 146.9(5) . . . . ?
C43 B C35 C36 -154.4(3) . . . . ?
C27 B C35 C36 84.1(3) . . . . ?
C19 B C35 C36 -36.4(4) . . . . ?
C43 B C35 C40 32.7(4) . . . . ?
C27 B C35 C40 -88.8(3) . . . . ?
C19 B C35 C40 150.7(3) . . . . ?
C40 C35 C36 C37 -1.3(5) . . . . ?
B C35 C36 C37 -174.7(3) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C35 C36 C37 C41 176.3(3) . . . . ?
C36 C37 C38 C39 1.2(5) . . . . ?
C41 C37 C38 C39 -175.8(3) . . . . ?
C37 C38 C39 C40 0.4(5) . . . . ?
C37 C38 C39 C42 179.8(3) . . . . ?
C38 C39 C40 C35 -2.7(5) . . . . ?
C42 C39 C40 C35 177.9(3) . . . . ?
C36 C35 C40 C39 3.0(5) . . . . ?
B C35 C40 C39 176.4(3) . . . . ?
C38 C37 C41 F41E -95.5(11) . . . . ?
C36 C37 C41 F41E 87.4(11) . . . . ?
C38 C37 C41 F41D 143.1(11) . . . . ?
C36 C37 C41 F41D -33.9(11) . . . . ?
C38 C37 C41 F41F 27.5(12) . . . . ?
C36 C37 C41 F41F -149.5(11) . . . . ?
C38 C37 C41 F41B 98.7(6) . . . . ?
C36 C37 C41 F41B -78.4(6) . . . . ?
C38 C37 C41 F41C -142.1(5) . . . . ?
C36 C37 C41 F41C 40.8(6) . . . . ?
C38 C37 C41 F41A -23.2(6) . . . . ?
C36 C37 C41 F41A 159.8(5) . . . . ?
C38 C39 C42 F42E -42.8(11) . . . . ?
C40 C39 C42 F42E 136.7(10) . . . . ?
C38 C39 C42 F42F 80.1(10) . . . . ?
C40 C39 C42 F42F -100.5(10) . . . . ?
C38 C39 C42 F42D -160.9(9) . . . . ?
C40 C39 C42 F42D 18.6(10) . . . . ?
C38 C39 C42 F42C -114.3(7) . . . . ?
C40 C39 C42 F42C 65.1(7) . . . . ?
C38 C39 C42 F42B 122.1(4) . . . . ?
C40 C39 C42 F42B -58.5(5) . . . . ?
C38 C39 C42 F42A 7.7(7) . . . . ?
C40 C39 C42 F42A -172.9(5) . . . . ?
C35 B C43 C44 28.5(4) . . . . ?
C27 B C43 C44 144.6(3) . . . . ?
C19 B C43 C44 -94.0(3) . . . . ?
C35 B C43 C48 -155.1(3) . . . . ?
C27 B C43 C48 -39.1(4) . . . . ?
C19 B C43 C48 82.4(3) . . . . ?
C48 C43 C44 C45 3.8(4) . . . . ?
B C43 C44 C45 -179.7(3) . . . . ?
C43 C44 C45 C46 -2.4(5) . . . . ?
C43 C44 C45 C49 178.8(3) . . . . ?
C44 C45 C46 C47 -0.6(5) . . . . ?
C49 C45 C46 C47 178.2(3) . . . . ?
C45 C46 C47 C48 2.0(5) . . . . ?
C45 C46 C47 C50 -176.7(3) . . . . ?
C46 C47 C48 C43 -0.4(5) . . . . ?
C50 C47 C48 C43 178.3(3) . . . . ?
C44 C43 C48 C47 -2.4(4) . . . . ?
B C43 C48 C47 -179.0(3) . . . . ?
C46 C45 C49 F49E -32.6(19) . . . . ?
C44 C45 C49 F49E 146.2(19) . . . . ?
C46 C45 C49 F49F 87.0(19) . . . . ?
C44 C45 C49 F49F -94.2(19) . . . . ?
C46 C45 C49 F49D -152.6(19) . . . . ?
C44 C45 C49 F49D 26.3(19) . . . . ?
C46 C45 C49 F49C -101.9(5) . . . . ?
C44 C45 C49 F49C 76.9(5) . . . . ?
C46 C45 C49 F49B 138.8(4) . . . . ?
C44 C45 C49 F49B -42.3(5) . . . . ?
C46 C45 C49 F49A 18.7(6) . . . . ?
C44 C45 C49 F49A -162.5(5) . . . . ?
C46 C47 C50 F50D 171.3(19) . . . . ?
C48 C47 C50 F50D -7(2) . . . . ?
C46 C47 C50 F50F 53(2) . . . . ?
C48 C47 C50 F50F -125.6(19) . . . . ?
C46 C47 C50 F50E -68(2) . . . . ?
C48 C47 C50 F50E 114(2) . . . . ?
C46 C47 C50 F50A -8.2(6) . . . . ?
C48 C47 C50 F50A 173.2(4) . . . . ?
C46 C47 C50 F50C -132.7(4) . . . . ?
C48 C47 C50 F50C 48.7(5) . . . . ?
C46 C47 C50 F50B 111.1(5) . . . . ?
C48 C47 C50 F50B -67.5(5) . . . . ?
