#------------------------------------------------------------------------------
#$Date: 2022-09-05 05:38:10 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130663.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_7130663
loop_
_publ_author_name
'Fujita, Masaki'
'Haketa, Yohei'
'Tanaka, Hiroki'
'Yasuda, Nobuhiro'
'Maeda, Hiromitsu'
_publ_section_title
;
 Ion-pairing assemblies of heteroporphyrin-based π-electronic cation with
 various counteranions.
;
_journal_issue                   71
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9870
_journal_page_last               9873
_journal_paper_doi               10.1039/d2cc02345h
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety
'C44 H28 Cl N3 Ni S, C11 H9 B F2 N2 O2, 1.258(C H2 Cl2)'
_chemical_formula_sum            'C56.28 H39.56 B Cl3.56 F2 N5 Ni O2 S'
_chemical_formula_weight         1083.45
_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
;
2022-04-19 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                113.935(9)
_cell_angle_beta                 91.484(8)
_cell_angle_gamma                92.340(8)
_cell_formula_units_Z            2
_cell_length_a                   13.066(3)
_cell_length_b                   13.295(3)
_cell_length_c                   15.987(4)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      34.06
_cell_measurement_theta_min      2.28
_cell_volume                     2533.5(10)
_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.757
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.757
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37396
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.557
_diffrn_reflns_theta_min         2.228
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
_exptl_crystal_F_000             1111
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.099
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         17602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1718P)²+2.6748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.2881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12995
_reflns_number_total             17602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02345h2.cif
_cod_data_source_block           shelxl
_cod_database_code               7130663
_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   0.825
_shelx_estimated_absorpt_t_max   0.936
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
C1 C 0.3262(2) 0.2389(2) 0.9022(2) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.3163(3) 0.1318(3) 0.8330(2) 0.0296(6) Uani 1 1 d . . . . .
H2 H 0.3521 0.1141 0.7782 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2537(3) 0.0514(3) 0.8447(3) 0.0378(8) Uani 1 1 d . . . . .
H3 H 0.2443 -0.0202 0.7967 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2057(3) 0.0754(3) 0.9253(3) 0.0380(9) Uani 1 1 d . . . . .
H4 H 0.1662 0.0192 0.9342 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2145(3) 0.1818(3) 0.9944(3) 0.0350(8) Uani 1 1 d . . . . .
H5 H 0.1801 0.1984 1.0497 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2738(2) 0.2633(3) 0.9819(2) 0.0265(6) Uani 1 1 d . . . . .
H6 H 0.2785 0.3362 1.0282 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3895(2) 0.3280(2) 0.8910(2) 0.0249(6) Uani 1 1 d . . . . .
C8 C 0.3373(2) 0.4169(2) 0.8891(2) 0.0258(6) Uani 1 1 d . . . . .
C9 C 0.2331(2) 0.4227(3) 0.8689(2) 0.0249(5) Uani 1 1 d . . . . .
H9 H 0.1815 0.3689 0.8663 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2134(2) 0.5146(2) 0.8532(2) 0.0246(5) Uani 1 1 d . . . . .
H10 H 0.1467 0.5306 0.8387 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3018(2) 0.5829(2) 0.8607(2) 0.0237(5) Uani 1 1 d . . . . .
C12 C 0.3153(2) 0.6693(2) 0.8320(2) 0.0255(6) Uani 1 1 d . . . . .
C13 C 0.2199(2) 0.7210(3) 0.8213(3) 0.0294(6) Uani 1 1 d . . . . .
C14 C 0.1913(3) 0.7279(3) 0.7386(3) 0.0345(7) Uani 1 1 d . . . . .
H14 H 0.2334 0.6995 0.6875 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1009(3) 0.7766(3) 0.7319(3) 0.0413(9) Uani 1 1 d . . . . .
H15 H 0.0821 0.7820 0.6761 0.050 Uiso 1 1 calc R U . . .
C16 C 0.0385(3) 0.8168(3) 0.8045(4) 0.0430(10) Uani 1 1 d . . . . .
H16 H -0.0231 0.8496 0.7988 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0650(3) 0.8095(3) 0.8863(3) 0.0393(9) Uani 1 1 d . . . . .
H17 H 0.0215 0.8370 0.9365 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1552(3) 0.7620(3) 0.8949(3) 0.0331(7) Uani 1 1 d . . . . .
H18 H 0.1733 0.7573 0.9511 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4101(2) 0.7032(3) 0.8105(3) 0.0314(7) Uani 1 1 d . . . . .
C20 C 0.4224(3) 0.7918(3) 0.7802(3) 0.0356(8) Uani 1 1 d . . . . .
H20 H 0.3703 0.8373 0.7755 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5222(3) 0.7979(3) 0.7596(3) 0.0372(8) Uani 1 1 d . . . . .
H21 H 0.5527 0.8486 0.7382 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5728(2) 0.7137(3) 0.7763(3) 0.0305(7) Uani 1 1 d . . . . .
C23 C 0.6767(2) 0.6938(3) 0.7616(2) 0.0264(6) Uani 1 1 d . . . . .
C24 C 0.7392(2) 0.7702(3) 0.7333(3) 0.0287(6) Uani 1 1 d . . . . .
C25 C 0.7526(3) 0.8829(3) 0.7903(3) 0.0354(8) Uani 1 1 d . . . . .
H25 H 0.7211 0.9112 0.8476 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8111(3) 0.9539(3) 0.7640(4) 0.0452(11) Uani 1 1 d . . . . .
H26 H 0.8191 1.0301 0.8030 0.054 Uiso 1 1 calc R U . . .
C27 C 0.8575(3) 0.9135(4) 0.6814(4) 0.0491(12) Uani 1 1 d . . . . .
H27 H 0.8966 0.9622 0.6630 0.059 Uiso 1 1 calc R U . . .
C28 C 0.8473(4) 0.8005(4) 0.6242(3) 0.0497(12) Uani 1 1 d . . . . .
H28 H 0.8811 0.7722 0.5680 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7871(3) 0.7302(4) 0.6506(3) 0.0410(9) Uani 1 1 d . . . . .
H29 H 0.7788 0.6540 0.6114 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7278(2) 0.6093(2) 0.7731(2) 0.0230(5) Uani 1 1 d . . . . .
C31 C 0.8371(2) 0.5967(3) 0.7682(2) 0.0277(6) Uani 1 1 d . . . . .
H31 H 0.8860 0.6412 0.7536 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8567(2) 0.5101(3) 0.7883(2) 0.0267(6) Uani 1 1 d . . . . .
H32 H 0.9220 0.4823 0.7907 0.032 Uiso 1 1 calc R U . . .
C33 C 0.7604(2) 0.4675(2) 0.8055(2) 0.0223(5) Uani 1 1 d . . . . .
C34 C 0.7493(2) 0.3792(2) 0.8317(2) 0.0211(5) Uani 1 1 d . . . . .
C35 C 0.8440(2) 0.3226(2) 0.8367(2) 0.0231(5) Uani 1 1 d . . . . .
C36 C 0.8970(3) 0.3497(4) 0.9209(3) 0.0380(8) Uani 1 1 d . . . . .
H36 H 0.8723 0.4037 0.9753 0.046 Uiso 1 1 calc R U . . .
C37 C 0.9857(3) 0.2973(4) 0.9248(3) 0.0459(10) Uani 1 1 d . . . . .
H37 H 1.0219 0.3160 0.9819 0.055 Uiso 1 1 calc R U . . .
C38 C 1.0216(2) 0.2181(3) 0.8458(3) 0.0358(8) Uani 1 1 d . . . . .
H38 H 1.0818 0.1818 0.8490 0.043 Uiso 1 1 calc R U . . .
C39 C 0.9703(3) 0.1918(3) 0.7625(3) 0.0330(7) Uani 1 1 d . . . . .
H39 H 0.9956 0.1379 0.7084 0.040 Uiso 1 1 calc R U . . .
C40 C 0.8814(2) 0.2440(3) 0.7575(2) 0.0289(6) Uani 1 1 d . . . . .
H40 H 0.8464 0.2259 0.7000 0.035 Uiso 1 1 calc R U . . .
C41 C 0.6571(2) 0.3400(2) 0.8540(2) 0.0227(5) Uani 1 1 d . . . . .
C42 C 0.6487(2) 0.2449(3) 0.8765(2) 0.0278(6) Uani 1 1 d . . . . .
H42 H 0.7031 0.2016 0.8807 0.033 Uiso 1 1 calc R U . . .
C43 C 0.5491(2) 0.2297(3) 0.8904(3) 0.0290(6) Uani 1 1 d . . . . .
H43 H 0.5198 0.1724 0.9048 0.035 Uiso 1 1 calc R U . . .
C44 C 0.4951(2) 0.3169(3) 0.8794(2) 0.0250(6) Uani 1 1 d . . . . .
N1 N 0.5033(2) 0.6539(3) 0.8038(3) 0.0229(6) Uani 0.883(4) 1 d . . P A 1
N2 N 0.68267(18) 0.5287(2) 0.79551(18) 0.0218(4) Uani 1 1 d . . . . .
N3 N 0.56362(19) 0.3838(2) 0.85706(19) 0.0235(5) Uani 1 1 d . . . . .
S1 S 0.40380(6) 0.53962(6) 0.90604(6) 0.0203(2) Uani 0.883(4) 1 d . . P A 1
Ni1 Ni 0.53697(3) 0.50582(3) 0.81146(3) 0.02051(11) Uani 1 1 d . . . . .
C45 C 0.4031(3) -0.1015(4) 0.3602(3) 0.0449(10) Uani 1 1 d . . . . .
H45 H 0.3400 -0.1442 0.3460 0.054 Uiso 1 1 calc R U . . .
C46 C 0.4133(3) 0.0083(4) 0.3777(3) 0.0443(9) Uani 1 1 d . . . . .
H46 H 0.3598 0.0547 0.3778 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5193(3) 0.0391(4) 0.3956(3) 0.0377(8) Uani 1 1 d . . . . .
H47 H 0.5508 0.1102 0.4097 0.045 Uiso 1 1 calc R U . . .
C48 C 0.5681(3) -0.0541(3) 0.3885(2) 0.0318(7) Uani 1 1 d . . . . .
C49 C 0.6755(3) -0.0654(3) 0.4020(2) 0.0303(6) Uani 1 1 d . . . . .
C50 C 0.7168(3) -0.1624(3) 0.3944(3) 0.0324(7) Uani 1 1 d . . . . .
H50 H 0.6734 -0.2265 0.3813 0.039 Uiso 1 1 calc R U . . .
C51 C 0.8213(3) -0.1658(3) 0.4060(2) 0.0296(6) Uani 1 1 d . . . . .
C52 C 0.8708(3) -0.2644(3) 0.3970(2) 0.0307(6) Uani 1 1 d . . . . .
C53 C 0.8303(3) -0.3704(3) 0.3762(3) 0.0387(8) Uani 1 1 d . . . . .
H53 H 0.7607 -0.3965 0.3600 0.046 Uiso 1 1 calc R U . . .
C54 C 0.9125(4) -0.4318(4) 0.3840(3) 0.0471(10) Uani 1 1 d . . . . .
H54 H 0.9087 -0.5075 0.3735 0.057 Uiso 1 1 calc R U . . .
C55 C 1.0003(3) -0.3616(3) 0.4098(3) 0.0430(9) Uani 1 1 d . . . . .
H55 H 1.0672 -0.3807 0.4203 0.052 Uiso 1 1 calc R U . . .
N4 N 0.4957(2) -0.1400(3) 0.3661(2) 0.0375(7) Uani 1 1 d . . . . .
H4A H 0.5077 -0.2082 0.3571 0.045 Uiso 1 1 calc R U . . .
N5 N 0.9735(2) -0.2615(3) 0.4173(2) 0.0351(6) Uani 1 1 d . . . . .
H5A H 1.0159 -0.2029 0.4328 0.042 Uiso 1 1 calc R U . . .
O1 O 0.7338(2) 0.0243(2) 0.4203(2) 0.0361(5) Uani 1 1 d . . . . .
O2 O 0.88324(19) -0.0790(2) 0.4265(2) 0.0365(6) Uani 1 1 d . . . . .
B1 B 0.8434(3) 0.0309(4) 0.4463(3) 0.0335(8) Uani 1 1 d . . . . .
F1 F 0.8978(2) 0.0784(3) 0.3985(2) 0.0536(7) Uani 1 1 d . . . . .
F2 F 0.85759(18) 0.0942(2) 0.53982(17) 0.0437(6) Uani 1 1 d . . . . .
Cl1 Cl 0.45640(7) 0.39429(8) 0.67481(7) 0.0387(2) Uani 1 1 d . . . . .
Cl2 Cl 0.71040(15) 0.29856(18) 0.50919(18) 0.0764(7) Uani 0.815(5) 1 d . . P . .
Cl3 Cl 0.63435(14) 0.46754(13) 0.45255(12) 0.0585(5) Uani 0.815(5) 1 d . . P . .
C56 C 0.6408(10) 0.4143(6) 0.5351(7) 0.105(4) Uani 0.815(5) 1 d . . P . .
H56 H 0.6711 0.4728 0.5925 0.126 Uiso 0.815(5) 1 calc R U P . .
H56A H 0.5700 0.3963 0.5472 0.126 Uiso 0.815(5) 1 calc R U P . .
C57 C 0.5475(10) -0.0317(10) 1.0069(9) 0.044(3) Uiso 0.443(4) 1 d . . P B -1
H57A H 0.5646 -0.0307 1.0679 0.053 Uiso 0.443(4) 1 calc R U P B -1
H57B H 0.5585 -0.1065 0.9605 0.053 Uiso 0.443(4) 1 calc R U P B -1
Cl4 Cl 0.6298(2) 0.0615(2) 0.98903(18) 0.0465(7) Uani 0.443(4) 1 d . . P B -1
Cl5 Cl 0.4191(2) -0.0057(4) 1.0013(2) 0.0738(13) Uani 0.443(4) 1 d . . P B -1
S2 S 0.5130(6) 0.6756(7) 0.8514(9) 0.031(2) Uani 0.117(4) 1 d . . P A 2
N6 N 0.3769(17) 0.5010(19) 0.8536(18) 0.0229(6) Uani 0.117(4) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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
C6 C1 C2 119.4(3) . . ?
C6 C1 C7 119.2(3) . . ?
C2 C1 C7 121.4(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C44 124.0(3) . . ?
C8 C7 C1 116.5(3) . . ?
C44 C7 C1 119.4(3) . . ?
C7 C8 C9 129.4(3) . . ?
C7 C8 N6 126.5(8) . . ?
C9 C8 N6 96.1(9) . . ?
C7 C8 S1 120.4(2) . . ?
C9 C8 S1 110.1(2) . . ?
C10 C9 C8 112.9(3) . . ?
C10 C9 H9 123.6 . . ?
C8 C9 H9 123.6 . . ?
C9 C10 C11 113.5(3) . . ?
C9 C10 H10 123.2 . . ?
C11 C10 H10 123.2 . . ?
C12 C11 C10 129.4(3) . . ?
C12 C11 N6 125.6(9) . . ?
C10 C11 N6 96.7(9) . . ?
C12 C11 S1 120.9(2) . . ?
C10 C11 S1 109.6(2) . . ?
C19 C12 C11 123.8(3) . . ?
C19 C12 C13 120.7(3) . . ?
C11 C12 C13 115.4(3) . . ?
C18 C13 C14 118.8(3) . . ?
C18 C13 C12 119.4(3) . . ?
C14 C13 C12 121.9(3) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
N1 C19 C12 128.0(3) . . ?
N1 C19 C20 108.6(3) . . ?
C12 C19 C20 123.0(3) . . ?
C12 C19 S2 119.0(4) . . ?
C20 C19 S2 114.6(4) . . ?
C21 C20 C19 107.5(3) . . ?
C21 C20 H20 126.3 . . ?
C19 C20 H20 126.3 . . ?
C20 C21 C22 107.3(3) . . ?
C20 C21 H21 126.4 . . ?
C22 C21 H21 126.4 . . ?
N1 C22 C23 126.3(3) . . ?
N1 C22 C21 109.9(3) . . ?
C23 C22 C21 123.7(3) . . ?
C23 C22 S2 119.5(4) . . ?
C21 C22 S2 112.8(4) . . ?
C30 C23 C22 125.4(3) . . ?
C30 C23 C24 116.9(3) . . ?
C22 C23 C24 117.6(3) . . ?
C29 C24 C25 118.7(3) . . ?
C29 C24 C23 120.3(3) . . ?
C25 C24 C23 121.0(3) . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C24 C29 C28 120.8(4) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
N2 C30 C23 125.4(3) . . ?
N2 C30 C31 109.2(2) . . ?
C23 C30 C31 125.3(3) . . ?
C32 C31 C30 107.3(3) . . ?
C32 C31 H31 126.4 . . ?
C30 C31 H31 126.4 . . ?
C31 C32 C33 107.3(3) . . ?
C31 C32 H32 126.4 . . ?
C33 C32 H32 126.4 . . ?
N2 C33 C34 125.7(2) . . ?
N2 C33 C32 109.8(2) . . ?
C34 C33 C32 124.4(3) . . ?
C33 C34 C41 125.7(3) . . ?
C33 C34 C35 116.9(2) . . ?
C41 C34 C35 117.4(2) . . ?
C40 C35 C36 119.5(3) . . ?
C40 C35 C34 120.3(3) . . ?
C36 C35 C34 120.2(3) . . ?
C37 C36 C35 119.9(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 120.0(3) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
N3 C41 C34 125.9(3) . . ?
N3 C41 C42 110.5(3) . . ?
C34 C41 C42 123.6(3) . . ?
C43 C42 C41 106.9(3) . . ?
C43 C42 H42 126.6 . . ?
C41 C42 H42 126.6 . . ?
C42 C43 C44 107.3(3) . . ?
C42 C43 H43 126.4 . . ?
C44 C43 H43 126.4 . . ?
N3 C44 C7 127.6(3) . . ?
N3 C44 C43 109.6(2) . . ?
C7 C44 C43 122.9(3) . . ?
C22 N1 C19 106.7(3) . . ?
C22 N1 Ni1 122.6(2) . . ?
C19 N1 Ni1 130.1(2) . . ?
C33 N2 C30 106.5(2) . . ?
C33 N2 Ni1 126.34(19) . . ?
C30 N2 Ni1 127.18(19) . . ?
C41 N3 C44 105.8(2) . . ?
C41 N3 Ni1 122.99(19) . . ?
C44 N3 Ni1 130.26(19) . . ?
C11 S1 C8 91.81(15) . . ?
C11 S1 Ni1 110.04(11) . . ?
C8 S1 Ni1 109.91(11) . . ?
N2 Ni1 N3 92.65(10) . . ?
N2 Ni1 N1 91.87(11) . . ?
N3 Ni1 N1 164.06(16) . . ?
N2 Ni1 S2 91.7(2) . . ?
N3 Ni1 S2 145.3(3) . . ?
N2 Ni1 N6 170.3(7) . . ?
N3 Ni1 N6 87.2(5) . . ?
S2 Ni1 N6 83.0(6) . . ?
N2 Ni1 S1 148.80(9) . . ?
N3 Ni1 S1 83.56(7) . . ?
N1 Ni1 S1 84.66(11) . . ?
N2 Ni1 Cl1 110.38(9) . . ?
N3 Ni1 Cl1 96.84(9) . . ?
N1 Ni1 Cl1 95.88(13) . . ?
S2 Ni1 Cl1 113.7(3) . . ?
N6 Ni1 Cl1 79.3(7) . . ?
S1 Ni1 Cl1 100.82(4) . . ?
N4 C45 C46 110.2(4) . . ?
N4 C45 H45 124.9 . . ?
C46 C45 H45 124.9 . . ?
C45 C46 C47 106.5(4) . . ?
C45 C46 H46 126.8 . . ?
C47 C46 H46 126.8 . . ?
C48 C47 C46 106.8(4) . . ?
C48 C47 H47 126.6 . . ?
C46 C47 H47 126.6 . . ?
N4 C48 C47 108.6(3) . . ?
N4 C48 C49 123.1(3) . . ?
C47 C48 C49 128.4(4) . . ?
O1 C49 C50 121.3(3) . . ?
O1 C49 C48 114.7(3) . . ?
C50 C49 C48 124.0(3) . . ?
C51 C50 C49 119.7(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
O2 C51 C50 122.1(3) . . ?
O2 C51 C52 114.7(3) . . ?
C50 C51 C52 123.2(3) . . ?
N5 C52 C53 108.1(3) . . ?
N5 C52 C51 121.0(3) . . ?
C53 C52 C51 130.8(3) . . ?
C52 C53 C54 106.5(4) . . ?
C52 C53 H53 126.7 . . ?
C54 C53 H53 126.7 . . ?
C55 C54 C53 107.7(4) . . ?
C55 C54 H54 126.2 . . ?
C53 C54 H54 126.2 . . ?
N5 C55 C54 107.8(4) . . ?
N5 C55 H55 126.1 . . ?
C54 C55 H55 126.1 . . ?
C45 N4 C48 108.0(4) . . ?
C45 N4 H4A 126.0 . . ?
C48 N4 H4A 126.0 . . ?
C55 N5 C52 109.9(3) . . ?
C55 N5 H5A 125.0 . . ?
C52 N5 H5A 125.0 . . ?
C49 O1 B1 121.7(3) . . ?
C51 O2 B1 121.1(3) . . ?
F1 B1 F2 110.1(3) . . ?
F1 B1 O1 109.0(3) . . ?
F2 B1 O1 108.8(3) . . ?
F1 B1 O2 108.4(3) . . ?
F2 B1 O2 108.1(3) . . ?
O1 B1 O2 112.5(3) . . ?
Cl2 C56 Cl3 116.3(4) . . ?
Cl2 C56 H56 108.2 . . ?
Cl3 C56 H56 108.2 . . ?
Cl2 C56 H56A 108.2 . . ?
Cl3 C56 H56A 108.2 . . ?
H56 C56 H56A 107.4 . . ?
Cl4 C57 Cl5 113.8(7) . . ?
Cl4 C57 H57A 108.8 . . ?
Cl5 C57 H57A 108.8 . . ?
Cl4 C57 H57B 108.8 . . ?
Cl5 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C19 S2 C22 85.3(5) . . ?
C19 S2 Ni1 115.9(6) . . ?
C22 S2 Ni1 106.5(5) . . ?
C11 N6 C8 112.3(14) . . ?
C11 N6 Ni1 125.2(12) . . ?
C8 N6 Ni1 122.1(12) . . ?
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
C1 C6 1.388(4) . ?
C1 C2 1.403(4) . ?
C1 C7 1.490(4) . ?
C2 C3 1.395(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 C44 1.402(4) . ?
C8 C9 1.404(4) . ?
C8 N6 1.52(2) . ?
C8 S1 1.733(3) . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.411(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(4) . ?
C11 N6 1.47(2) . ?
C11 S1 1.728(3) . ?
C12 C19 1.400(4) . ?
C12 C13 1.488(4) . ?
C13 C18 1.401(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N1 1.392(4) . ?
C19 C20 1.449(4) . ?
C19 S2 1.600(10) . ?
C20 C21 1.360(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.435(4) . ?
C21 H21 0.9500 . ?
C22 N1 1.376(4) . ?
C22 C23 1.402(4) . ?
C22 S2 1.678(10) . ?
C23 C30 1.401(4) . ?
C23 C24 1.491(4) . ?
C24 C29 1.387(6) . ?
C24 C25 1.404(5) . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N2 1.377(3) . ?
C30 C31 1.445(4) . ?
C31 C32 1.347(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.437(4) . ?
C32 H32 0.9500 . ?
C33 N2 1.372(4) . ?
C33 C34 1.402(4) . ?
C34 C41 1.404(4) . ?
C34 C35 1.491(4) . ?
C35 C40 1.390(4) . ?
C35 C36 1.400(5) . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 N3 1.368(4) . ?
C41 C42 1.449(4) . ?
C42 C43 1.347(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.449(4) . ?
C43 H43 0.9500 . ?
C44 N3 1.389(4) . ?
N1 Ni1 2.085(3) . ?
N2 Ni1 1.955(2) . ?
N3 Ni1 2.068(2) . ?
S1 Ni1 2.2727(9) . ?
Ni1 S2 2.122(8) . ?
Ni1 N6 2.22(2) . ?
Ni1 Cl1 2.2813(11) . ?
C45 N4 1.349(5) . ?
C45 C46 1.370(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.416(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(5) . ?
C47 H47 0.9500 . ?
C48 N4 1.374(5) . ?
C48 C49 1.438(5) . ?
C49 O1 1.311(4) . ?
C49 C50 1.379(5) . ?
C50 C51 1.377(5) . ?
C50 H50 0.9500 . ?
C51 O2 1.302(4) . ?
C51 C52 1.442(5) . ?
C52 N5 1.368(5) . ?
C52 C53 1.388(5) . ?
C53 C54 1.408(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(6) . ?
C54 H54 0.9500 . ?
C55 N5 1.349(5) . ?
C55 H55 0.9500 . ?
N4 H4A 0.8800 . ?
N5 H5A 0.8800 . ?
O1 B1 1.471(5) . ?
O2 B1 1.484(5) . ?
B1 F1 1.369(5) . ?
B1 F2 1.389(5) . ?
Cl2 C56 1.727(9) . ?
Cl3 C56 1.733(8) . ?
C56 H56 0.9900 . ?
C56 H56A 0.9900 . ?
C57 Cl4 1.722(12) . ?
C57 Cl5 1.734(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
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
C6 C1 C2 C3 0.3(5) . . . . ?
C7 C1 C2 C3 -178.0(3) . . . . ?
C1 C2 C3 C4 -3.0(5) . . . . ?
C2 C3 C4 C5 3.4(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C2 C1 C6 C5 1.9(5) . . . . ?
C7 C1 C6 C5 -179.8(3) . . . . ?
C4 C5 C6 C1 -1.5(5) . . . . ?
C6 C1 C7 C8 -62.8(4) . . . . ?
C2 C1 C7 C8 115.4(4) . . . . ?
C6 C1 C7 C44 119.6(3) . . . . ?
C2 C1 C7 C44 -62.1(4) . . . . ?
C44 C7 C8 C9 156.1(4) . . . . ?
C1 C7 C8 C9 -21.3(5) . . . . ?
C44 C7 C8 N6 15.0(14) . . . . ?
C1 C7 C8 N6 -162.4(13) . . . . ?
C44 C7 C8 S1 -19.3(5) . . . . ?
C1 C7 C8 S1 163.3(2) . . . . ?
C7 C8 C9 C10 -165.9(3) . . . . ?
N6 C8 C9 C10 -16.5(10) . . . . ?
S1 C8 C9 C10 9.8(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 165.7(3) . . . . ?
C9 C10 C11 N6 17.1(11) . . . . ?
C9 C10 C11 S1 -9.9(4) . . . . ?
C10 C11 C12 C19 -154.6(4) . . . . ?
N6 C11 C12 C19 -14.0(14) . . . . ?
S1 C11 C12 C19 20.6(5) . . . . ?
C10 C11 C12 C13 22.6(5) . . . . ?
N6 C11 C12 C13 163.2(13) . . . . ?
S1 C11 C12 C13 -162.2(3) . . . . ?
C19 C12 C13 C18 -128.3(4) . . . . ?
C11 C12 C13 C18 54.4(4) . . . . ?
C19 C12 C13 C14 53.1(5) . . . . ?
C11 C12 C13 C14 -124.1(3) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
C12 C13 C14 C15 179.6(3) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
C12 C13 C18 C17 -179.2(3) . . . . ?
C11 C12 C19 N1 7.2(7) . . . . ?
C13 C12 C19 N1 -169.9(4) . . . . ?
C11 C12 C19 C20 179.4(4) . . . . ?
C13 C12 C19 C20 2.3(6) . . . . ?
C11 C12 C19 S2 -22.2(7) . . . . ?
C13 C12 C19 S2 160.7(5) . . . . ?
N1 C19 C20 C21 -2.5(5) . . . . ?
C12 C19 C20 C21 -176.0(4) . . . . ?
S2 C19 C20 C21 24.7(7) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 N1 2.1(5) . . . . ?
C20 C21 C22 C23 179.1(4) . . . . ?
C20 C21 C22 S2 -23.5(6) . . . . ?
N1 C22 C23 C30 -0.4(7) . . . . ?
C21 C22 C23 C30 -176.9(4) . . . . ?
S2 C22 C23 C30 27.2(7) . . . . ?
N1 C22 C23 C24 -179.0(4) . . . . ?
C21 C22 C23 C24 4.5(6) . . . . ?
S2 C22 C23 C24 -151.4(5) . . . . ?
C30 C23 C24 C29 61.4(5) . . . . ?
C22 C23 C24 C29 -119.9(4) . . . . ?
C30 C23 C24 C25 -117.3(4) . . . . ?
C22 C23 C24 C25 61.4(5) . . . . ?
C29 C24 C25 C26 1.0(5) . . . . ?
C23 C24 C25 C26 179.7(3) . . . . ?
C24 C25 C26 C27 -0.5(6) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C27 C28 C29 2.0(6) . . . . ?
C25 C24 C29 C28 -0.1(6) . . . . ?
C23 C24 C29 C28 -178.8(4) . . . . ?
C27 C28 C29 C24 -1.4(6) . . . . ?
C22 C23 C30 N2 3.9(6) . . . . ?
C24 C23 C30 N2 -177.5(3) . . . . ?
C22 C23 C30 C31 -172.4(4) . . . . ?
C24 C23 C30 C31 6.2(5) . . . . ?
N2 C30 C31 C32 -0.5(4) . . . . ?
C23 C30 C31 C32 176.4(3) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 N2 0.1(4) . . . . ?
C31 C32 C33 C34 -177.8(3) . . . . ?
N2 C33 C34 C41 -1.4(5) . . . . ?
C32 C33 C34 C41 176.1(3) . . . . ?
N2 C33 C34 C35 178.9(3) . . . . ?
C32 C33 C34 C35 -3.5(5) . . . . ?
C33 C34 C35 C40 -80.9(4) . . . . ?
C41 C34 C35 C40 99.4(4) . . . . ?
C33 C34 C35 C36 97.9(4) . . . . ?
C41 C34 C35 C36 -81.8(4) . . . . ?
C40 C35 C36 C37 -0.5(6) . . . . ?
C34 C35 C36 C37 -179.4(4) . . . . ?
C35 C36 C37 C38 -0.3(7) . . . . ?
C36 C37 C38 C39 0.9(6) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C36 C35 C40 C39 0.8(5) . . . . ?
C34 C35 C40 C39 179.7(3) . . . . ?
C38 C39 C40 C35 -0.3(5) . . . . ?
C33 C34 C41 N3 -2.5(5) . . . . ?
C35 C34 C41 N3 177.2(3) . . . . ?
C33 C34 C41 C42 177.0(3) . . . . ?
C35 C34 C41 C42 -3.3(5) . . . . ?
N3 C41 C42 C43 1.9(4) . . . . ?
C34 C41 C42 C43 -177.7(3) . . . . ?
C41 C42 C43 C44 -1.7(4) . . . . ?
C8 C7 C44 N3 -5.8(6) . . . . ?
C1 C7 C44 N3 171.5(3) . . . . ?
C8 C7 C44 C43 173.9(3) . . . . ?
C1 C7 C44 C43 -8.8(5) . . . . ?
C42 C43 C44 N3 1.1(4) . . . . ?
C42 C43 C44 C7 -178.7(3) . . . . ?
C23 C22 N1 C19 179.4(4) . . . . ?
C21 C22 N1 C19 -3.7(5) . . . . ?
C23 C22 N1 Ni1 -8.8(6) . . . . ?
C21 C22 N1 Ni1 168.1(3) . . . . ?
C12 C19 N1 C22 176.9(4) . . . . ?
C20 C19 N1 C22 3.8(5) . . . . ?
C12 C19 N1 Ni1 6.0(7) . . . . ?
C20 C19 N1 Ni1 -167.1(3) . . . . ?
C34 C33 N2 C30 177.4(3) . . . . ?
C32 C33 N2 C30 -0.4(4) . . . . ?
C34 C33 N2 Ni1 -2.0(5) . . . . ?
C32 C33 N2 Ni1 -179.9(2) . . . . ?
C23 C30 N2 C33 -176.3(3) . . . . ?
C31 C30 N2 C33 0.5(4) . . . . ?
C23 C30 N2 Ni1 3.2(5) . . . . ?
C31 C30 N2 Ni1 180.0(2) . . . . ?
C34 C41 N3 C44 178.4(3) . . . . ?
C42 C41 N3 C44 -1.2(4) . . . . ?
C34 C41 N3 Ni1 8.7(5) . . . . ?
C42 C41 N3 Ni1 -170.9(2) . . . . ?
C7 C44 N3 C41 179.8(3) . . . . ?
C43 C44 N3 C41 0.1(4) . . . . ?
C7 C44 N3 Ni1 -11.5(5) . . . . ?
C43 C44 N3 Ni1 168.8(2) . . . . ?
C12 C11 S1 C8 -163.0(3) . . . . ?
C10 C11 S1 C8 13.0(3) . . . . ?
C12 C11 S1 Ni1 -51.1(3) . . . . ?
C10 C11 S1 Ni1 125.0(2) . . . . ?
C7 C8 S1 C11 163.1(3) . . . . ?
C9 C8 S1 C11 -13.1(3) . . . . ?
C7 C8 S1 Ni1 51.0(3) . . . . ?
C9 C8 S1 Ni1 -125.2(2) . . . . ?
N4 C45 C46 C47 -0.1(5) . . . . ?
C45 C46 C47 C48 -0.4(5) . . . . ?
C46 C47 C48 N4 0.7(4) . . . . ?
C46 C47 C48 C49 -179.0(4) . . . . ?
N4 C48 C49 O1 178.0(3) . . . . ?
C47 C48 C49 O1 -2.4(5) . . . . ?
N4 C48 C49 C50 -0.5(6) . . . . ?
C47 C48 C49 C50 179.2(4) . . . . ?
O1 C49 C50 C51 -0.2(5) . . . . ?
C48 C49 C50 C51 178.1(3) . . . . ?
C49 C50 C51 O2 1.9(6) . . . . ?
C49 C50 C51 C52 -178.4(3) . . . . ?
O2 C51 C52 N5 5.6(5) . . . . ?
C50 C51 C52 N5 -174.0(3) . . . . ?
O2 C51 C52 C53 179.9(4) . . . . ?
C50 C51 C52 C53 0.3(6) . . . . ?
N5 C52 C53 C54 -0.4(5) . . . . ?
C51 C52 C53 C54 -175.3(4) . . . . ?
C52 C53 C54 C55 0.4(5) . . . . ?
C53 C54 C55 N5 -0.2(5) . . . . ?
C46 C45 N4 C48 0.5(5) . . . . ?
C47 C48 N4 C45 -0.7(4) . . . . ?
C49 C48 N4 C45 178.9(4) . . . . ?
C54 C55 N5 C52 0.0(5) . . . . ?
C53 C52 N5 C55 0.3(5) . . . . ?
C51 C52 N5 C55 175.7(4) . . . . ?
C50 C49 O1 B1 -8.7(5) . . . . ?
C48 C49 O1 B1 172.8(3) . . . . ?
C50 C51 O2 B1 5.2(5) . . . . ?
C52 C51 O2 B1 -174.4(3) . . . . ?
C49 O1 B1 F1 134.7(4) . . . . ?
C49 O1 B1 F2 -105.2(4) . . . . ?
C49 O1 B1 O2 14.5(5) . . . . ?
C51 O2 B1 F1 -133.2(4) . . . . ?
C51 O2 B1 F2 107.4(4) . . . . ?
C51 O2 B1 O1 -12.7(5) . . . . ?
C12 C19 S2 C22 167.7(4) . . . . ?
C20 C19 S2 C22 -32.1(6) . . . . ?
C12 C19 S2 Ni1 61.7(7) . . . . ?
C20 C19 S2 Ni1 -138.1(4) . . . . ?
C23 C22 S2 C19 -169.7(4) . . . . ?
C21 C22 S2 C19 31.9(6) . . . . ?
C23 C22 S2 Ni1 -54.1(7) . . . . ?
C21 C22 S2 Ni1 147.5(4) . . . . ?
C12 C11 N6 C8 -178.8(8) . . . . ?
C10 C11 N6 C8 -28.4(17) . . . . ?
C12 C11 N6 Ni1 8(2) . . . . ?
C10 C11 N6 Ni1 158.2(15) . . . . ?
C7 C8 N6 C11 179.3(9) . . . . ?
C9 C8 N6 C11 28.5(17) . . . . ?
C7 C8 N6 Ni1 -7(2) . . . . ?
C9 C8 N6 Ni1 -157.8(14) . . . . ?
