#------------------------------------------------------------------------------
#$Date: 2022-09-05 05:38:10 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130664.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_7130664
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 N3 Ni S, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H32 Cl4 F6 N3 Ni P S'
_chemical_formula_weight         1004.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 90.485(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.771(3)
_cell_length_b                   16.0517(19)
_cell_length_c                   19.023(3)
_cell_measurement_reflns_used    123301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.537
_cell_measurement_theta_min      0.858
_cell_volume                     4204.8(12)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4125
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            123301
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.330
_diffrn_reflns_theta_max         15.537
_diffrn_reflns_theta_min         0.858
_diffrn_source                   'BL02B1 beamline SPring-8'
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0074(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         9657
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0764
_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)+(0.0669P)²+13.1793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9492
_reflns_number_total             9657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02345h2.cif
_cod_data_source_block           ydkr_a_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7130664
_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   0.990
_shelx_estimated_absorpt_t_max   0.994
_exptl_absorpt_special_details
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.2616(2) 0.9524(2) 0.7756(2) 0.0372(8) Uani 1 1 d . . . . .
H1 H 0.2097 0.9909 0.7701 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3178(3) 0.9525(3) 0.8366(2) 0.0478(9) Uani 1 1 d . . . . .
H2 H 0.3048 0.9918 0.8727 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3930(3) 0.8954(3) 0.8450(2) 0.0544(12) Uani 1 1 d . . . . .
H3 H 0.4316 0.8960 0.8867 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4116(3) 0.8380(3) 0.7930(2) 0.0492(11) Uani 1 1 d . . . . .
H4 H 0.4623 0.7985 0.7990 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3563(2) 0.8383(2) 0.7322(2) 0.0399(8) Uani 1 1 d . . . . .
H5 H 0.3693 0.7987 0.6963 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2816(2) 0.8959(2) 0.72297(18) 0.0308(7) Uani 1 1 d . . . . .
C7 C 0.2270(2) 0.8975(2) 0.65545(18) 0.0293(6) Uani 1 1 d . . . . .
C8 C 0.2799(2) 0.90658(19) 0.59351(18) 0.0282(6) Uani 1 1 d . . . . .
C9 C 0.3817(2) 0.9256(2) 0.59343(19) 0.0303(7) Uani 1 1 d . . . . .
H6 H 0.4200 0.9407 0.6331 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4129(2) 0.9180(2) 0.5269(2) 0.0341(7) Uani 1 1 d . . . . .
H7 H 0.4776 0.9257 0.5112 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3305(2) 0.8961(2) 0.4843(2) 0.0318(7) Uani 1 1 d . . . . .
C12 C 0.3376(3) 0.8775(2) 0.4132(2) 0.0383(8) Uani 1 1 d . . . . .
C13 C 0.4379(5) 0.8589(5) 0.3874(4) 0.0340(16) Uani 0.751(13) 1 d . . P A 7
C14 C 0.4966(4) 0.7984(5) 0.4194(3) 0.0392(15) Uani 0.751(13) 1 d . . P A 7
H29 H 0.4745 0.7710 0.4606 0.047 Uiso 0.751(13) 1 calc R U P A 7
C15 C 0.5862(4) 0.7778(5) 0.3922(4) 0.050(2) Uani 0.751(13) 1 d . . P A 7
H30 H 0.6256 0.7367 0.4142 0.060 Uiso 0.751(13) 1 calc R U P A 7
C16 C 0.6178(4) 0.8183(6) 0.3319(4) 0.056(3) Uani 0.751(13) 1 d . . P A 7
H31 H 0.6785 0.8036 0.3120 0.068 Uiso 0.751(13) 1 calc R U P A 7
C17 C 0.5632(5) 0.8783(5) 0.3011(4) 0.056(2) Uani 0.751(13) 1 d . . P A 7
H32 H 0.5863 0.9061 0.2604 0.068 Uiso 0.751(13) 1 calc R U P A 7
C18 C 0.4715(5) 0.8997(5) 0.3294(4) 0.0441(16) Uani 0.751(13) 1 d . . P A 7
H33 H 0.4336 0.9424 0.3081 0.053 Uiso 0.751(13) 1 calc R U P A 7
C19 C 0.2556(3) 0.8688(3) 0.3699(2) 0.0443(9) Uani 1 1 d . . . . .
C20 C 0.2537(2) 0.8475(3) 0.2973(2) 0.0397(8) Uani 1 1 d . . . . .
H13 H 0.3086 0.8330 0.2700 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1608(2) 0.8514(3) 0.27355(19) 0.0387(8) Uani 1 1 d . . . . .
H14 H 0.1398 0.8405 0.2267 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0998(2) 0.8744(3) 0.33059(19) 0.0382(8) Uani 1 1 d . . . . .
C23 C -0.0006(2) 0.8847(2) 0.32770(18) 0.0316(7) Uani 1 1 d . . . . .
C24 C -0.0493(2) 0.8857(2) 0.25802(17) 0.0296(6) Uani 1 1 d . . . . .
C25 C -0.0176(3) 0.9404(2) 0.20585(18) 0.0354(7) Uani 1 1 d . . . . .
H15 H 0.0355 0.9767 0.2149 0.042 Uiso 1 1 calc R U . . .
C26 C -0.0640(3) 0.9413(3) 0.14096(19) 0.0463(9) Uani 1 1 d . . . . .
H16 H -0.0428 0.9786 0.1054 0.056 Uiso 1 1 calc R U . . .
C27 C -0.1409(3) 0.8881(3) 0.1279(2) 0.0520(11) Uani 1 1 d . . . . .
H17 H -0.1726 0.8888 0.0833 0.062 Uiso 1 1 calc R U . . .
C28 C -0.1722(3) 0.8335(3) 0.1797(2) 0.0458(9) Uani 1 1 d . . . . .
H18 H -0.2252 0.7971 0.1705 0.055 Uiso 1 1 calc R U . . .
C29 C -0.1263(2) 0.8322(2) 0.2445(2) 0.0354(7) Uani 1 1 d . . . . .
H19 H -0.1474 0.7946 0.2798 0.043 Uiso 1 1 calc R U . . .
C30 C -0.0560(2) 0.8925(2) 0.38852(18) 0.0325(7) Uani 1 1 d . . . . .
C31 C -0.1588(2) 0.9072(2) 0.38698(17) 0.0308(7) Uani 1 1 d . . . . .
H20 H -0.1974 0.9176 0.3463 0.037 Uiso 1 1 calc R U . . .
C32 C -0.1907(2) 0.9036(2) 0.45342(17) 0.0275(6) Uani 1 1 d . . . . .
H21 H -0.2559 0.9109 0.4681 0.033 Uiso 1 1 calc R U . . .
C33 C -0.1091(2) 0.8869(2) 0.49827(17) 0.0278(6) Uani 1 1 d . . . . .
C34 C -0.1176(2) 0.8746(2) 0.57088(17) 0.0290(6) Uani 1 1 d . . . . .
C35 C -0.2155(3) 0.8570(3) 0.5994(2) 0.0445(10) Uani 1 1 d . . . . .
C36 C -0.2751(3) 0.7979(3) 0.5643(2) 0.0515(11) Uani 1 1 d . . . . .
H22 H -0.2532 0.7730 0.5220 0.062 Uiso 1 1 calc R U . . .
C37 C -0.3647(3) 0.7760(5) 0.5908(3) 0.080(2) Uani 1 1 d . . . . .
H23 H -0.4037 0.7359 0.5670 0.096 Uiso 1 1 calc R U . . .
C38 C -0.3966(4) 0.8115(6) 0.6503(3) 0.094(3) Uani 1 1 d . . . . .
H24 H -0.4583 0.7960 0.6680 0.113 Uiso 1 1 calc R U . . .
C39 C -0.3423(5) 0.8694(5) 0.6862(3) 0.095(3) Uani 1 1 d . . . . .
H25 H -0.3667 0.8931 0.7283 0.114 Uiso 1 1 calc R U . . .
C40 C -0.2478(4) 0.8948(4) 0.6604(2) 0.0764(19) Uani 1 1 d . . . . .
H26 H -0.2098 0.9355 0.6843 0.092 Uiso 1 1 calc R U . . .
C41 C -0.0373(3) 0.8751(2) 0.61510(18) 0.0358(8) Uani 1 1 d . . . . .
C42 C -0.0285(2) 0.8562(2) 0.68772(17) 0.0301(6) Uani 1 1 d . . . . .
H27 H -0.0814 0.8404 0.7166 0.036 Uiso 1 1 calc R U . . .
C43 C 0.0652(2) 0.8636(2) 0.71102(17) 0.0306(7) Uani 1 1 d . . . . .
H28 H 0.0861 0.8538 0.7580 0.037 Uiso 1 1 calc R U . . .
C44 C 0.1268(2) 0.8880(2) 0.6558(2) 0.0341(7) Uani 1 1 d . . . . .
Ni1 Ni 0.11300(3) 0.88755(3) 0.48982(2) 0.02643(13) Uani 1 1 d . . . . .
N1 N 0.0707(6) 0.8839(8) 0.5917(4) 0.0262(16) Uani 0.419(6) 1 d . . P B 1
S1 S 0.05986(11) 0.92205(16) 0.58592(8) 0.0235(5) Uani 0.581(6) 1 d . . P B 2
N2 N -0.0236(2) 0.8840(3) 0.45815(15) 0.0248(7) Uani 0.903(6) 1 d . . P B 3
S2 S -0.0204(5) 0.8357(8) 0.4567(4) 0.022(3) Uani 0.097(6) 1 d . . P B 4
N3 N 0.1561(3) 0.8764(4) 0.3920(2) 0.0239(8) Uani 0.678(6) 1 d . . P B 5
S3 S 0.16333(17) 0.9250(3) 0.39710(13) 0.0272(11) Uani 0.322(6) 1 d . . P B 6
N4 N 0.24722(18) 0.89238(16) 0.52495(15) 0.0279(5) Uani 1 1 d . . . . .
P1 P 0.82254(11) 0.60938(7) 0.39395(6) 0.0548(3) Uani 1 1 d . . . . .
F1 F 0.7249(3) 0.6006(3) 0.4343(3) 0.1189(17) Uani 1 1 d . . . . .
F2 F 0.8479(3) 0.6882(2) 0.44109(17) 0.0821(10) Uani 1 1 d . . . . .
F3 F 0.8767(4) 0.5520(2) 0.45049(18) 0.1030(14) Uani 1 1 d . . . . .
F4 F 0.9251(3) 0.6190(2) 0.35492(17) 0.0735(9) Uani 1 1 d . . . . .
F5 F 0.7999(3) 0.5308(2) 0.3466(2) 0.0923(11) Uani 1 1 d . . . . .
F6 F 0.7765(3) 0.6696(2) 0.33736(17) 0.0791(9) Uani 1 1 d . . . . .
Cl3 Cl 1.11441(15) 0.69838(10) 0.57505(8) 0.0871(5) Uani 1 1 d . . . . .
Cl4 Cl 1.15730(15) 0.66669(15) 0.42946(10) 0.1083(7) Uani 1 1 d . . . . .
C46 C 1.0794(5) 0.6511(4) 0.4985(3) 0.0848(18) Uani 1 1 d . . . . .
H39 H 1.0143 0.6721 0.4849 0.102 Uiso 1 1 calc R U . . .
H40 H 1.0736 0.5905 0.5070 0.102 Uiso 1 1 calc R U . . .
C47 C 0.4450(8) 0.9266(9) 0.3066(8) 0.033(4) Uani 0.249(13) 1 d G . P A 8
H34 H 0.3956 0.9626 0.2892 0.039 Uiso 0.249(13) 1 calc R U P A 8
C48 C 0.4292(8) 0.8799(9) 0.3670(8) 0.031(5) Uani 0.249(13) 1 d G . P A 8
C49 C 0.5015(9) 0.8273(9) 0.3925(8) 0.033(4) Uani 0.249(13) 1 d G . P A 8
H35 H 0.4907 0.7954 0.4338 0.039 Uiso 0.249(13) 1 calc R U P A 8
C50 C 0.5896(8) 0.8214(10) 0.3577(9) 0.039(5) Uani 0.249(13) 1 d G U P A 8
H36 H 0.6390 0.7855 0.3752 0.046 Uiso 0.249(13) 1 calc R U P A 8
C51 C 0.6054(7) 0.8681(11) 0.2974(9) 0.048(6) Uani 0.249(13) 1 d G U P A 8
H38 H 0.6655 0.8641 0.2736 0.058 Uiso 0.249(13) 1 calc R U P A 8
C52 C 0.5331(9) 0.9207(10) 0.2718(7) 0.053(6) Uani 0.249(13) 1 d G . P A 8
H37 H 0.5439 0.9526 0.2305 0.063 Uiso 0.249(13) 1 calc R U P A 8
C53 C 0.6073(16) 0.4230(14) 0.4297(11) 0.103(6) Uani 0.496(5) 1 d . . P C -1
H41 H 0.6139 0.4709 0.3973 0.123 Uiso 0.496(5) 1 calc R U P C -1
H42 H 0.6639 0.4234 0.4622 0.123 Uiso 0.496(5) 1 calc R U P C -1
Cl6 Cl 0.5033(5) 0.4342(4) 0.4772(2) 0.182(4) Uani 0.496(5) 1 d . . P C -1
Cl7 Cl 0.6077(7) 0.3359(8) 0.3839(6) 0.295(9) Uani 0.496(5) 1 d . . P C -1
C54 C 0.6518(9) 0.4061(9) 0.4205(9) 0.061(3) Uani 0.504(5) 1 d . . P C -2
H43 H 0.6447 0.4449 0.4606 0.073 Uiso 0.504(5) 1 calc R U P C -2
H44 H 0.7192 0.4097 0.4030 0.073 Uiso 0.504(5) 1 calc R U P C -2
Cl8 Cl 0.6250(2) 0.30556(19) 0.4458(4) 0.1086(19) Uani 0.504(5) 1 d . . P C -2
Cl9 Cl 0.5703(3) 0.4301(5) 0.3548(2) 0.155(3) Uani 0.504(5) 1 d . . P C -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2300 0.4091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0347 0.0308 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0443 0.0407 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0552 0.0528 '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 119.6(4) . . ?
C1 C2 C3 120.3(4) . . ?
C4 C3 C2 120.0(4) . . ?
C3 C4 C5 119.8(4) . . ?
C4 C5 C6 120.6(4) . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C7 120.9(3) . . ?
C5 C6 C7 119.2(3) . . ?
C44 C7 C8 122.7(3) . . ?
C44 C7 C6 119.4(3) . . ?
C8 C7 C6 117.9(3) . . ?
N4 C8 C7 127.2(3) . . ?
N4 C8 C9 109.9(3) . . ?
C7 C8 C9 122.6(3) . . ?
C10 C9 C8 107.6(3) . . ?
C9 C10 C11 107.2(3) . . ?
N4 C11 C12 126.7(3) . . ?
N4 C11 C10 110.5(3) . . ?
C12 C11 C10 122.7(3) . . ?
C11 C12 C19 122.1(3) . . ?
C11 C12 C13 115.8(4) . . ?
C19 C12 C13 121.9(4) . . ?
C11 C12 C48 127.9(7) . . ?
C19 C12 C48 109.0(7) . . ?
C18 C13 C14 119.1(6) . . ?
C18 C13 C12 119.2(6) . . ?
C14 C13 C12 121.7(6) . . ?
C15 C14 C13 121.1(6) . . ?
C14 C15 C16 118.9(6) . . ?
C17 C16 C15 120.9(6) . . ?
C16 C17 C18 120.1(7) . . ?
C13 C18 C17 119.9(7) . . ?
C12 C19 C20 127.1(3) . . ?
C12 C19 N3 125.8(4) . . ?
C20 C19 N3 107.0(3) . . ?
C12 C19 S3 112.4(3) . . ?
C20 C19 S3 115.4(3) . . ?
C21 C20 C19 108.8(3) . . ?
C20 C21 C22 108.6(3) . . ?
C23 C22 N3 125.0(3) . . ?
C23 C22 C21 126.3(3) . . ?
N3 C22 C21 108.4(3) . . ?
C23 C22 S3 117.9(3) . . ?
C21 C22 S3 112.3(3) . . ?
C22 C23 C30 121.8(3) . . ?
C22 C23 C24 118.5(3) . . ?
C30 C23 C24 119.7(3) . . ?
C29 C24 C25 120.0(3) . . ?
C29 C24 C23 120.0(3) . . ?
C25 C24 C23 120.0(3) . . ?
C26 C25 C24 119.7(4) . . ?
C27 C26 C25 120.1(4) . . ?
C26 C27 C28 120.2(4) . . ?
C29 C28 C27 120.0(4) . . ?
C28 C29 C24 120.0(4) . . ?
C23 C30 N2 127.0(3) . . ?
C23 C30 C31 122.9(3) . . ?
N2 C30 C31 110.0(3) . . ?
C23 C30 S2 116.1(4) . . ?
C31 C30 S2 113.1(3) . . ?
C32 C31 C30 107.7(3) . . ?
C31 C32 C33 107.9(3) . . ?
C34 C33 N2 127.4(3) . . ?
C34 C33 C32 122.8(3) . . ?
N2 C33 C32 109.8(3) . . ?
C34 C33 S2 117.7(4) . . ?
C32 C33 S2 112.5(4) . . ?
C41 C34 C33 121.7(3) . . ?
C41 C34 C35 120.1(3) . . ?
C33 C34 C35 118.2(3) . . ?
C40 C35 C36 120.0(5) . . ?
C40 C35 C34 121.5(5) . . ?
C36 C35 C34 118.5(4) . . ?
C37 C36 C35 120.8(5) . . ?
C38 C37 C36 119.9(7) . . ?
C37 C38 C39 121.8(5) . . ?
C38 C39 C40 120.5(5) . . ?
C35 C40 C39 117.0(7) . . ?
C34 C41 C42 130.7(3) . . ?
C34 C41 N1 125.8(4) . . ?
C42 C41 N1 102.9(4) . . ?
C34 C41 S1 116.6(3) . . ?
C42 C41 S1 111.4(3) . . ?
C43 C42 C41 111.7(3) . . ?
C42 C43 C44 110.8(3) . . ?
C7 C44 C43 129.7(3) . . ?
C7 C44 N1 121.8(4) . . ?
C43 C44 N1 107.3(4) . . ?
C7 C44 S1 119.5(3) . . ?
C43 C44 S1 110.2(2) . . ?
N4 Ni1 N3 92.01(14) . . ?
N4 Ni1 N2 177.80(13) . . ?
N4 Ni1 S3 87.47(11) . . ?
N4 Ni1 N1 87.3(2) . . ?
N4 Ni1 S1 91.60(10) . . ?
N4 Ni1 S2 159.0(3) . . ?
C44 N1 C41 105.5(5) . . ?
C44 N1 Ni1 130.7(5) . . ?
C41 N1 Ni1 123.8(5) . . ?
C41 S1 C44 91.48(19) . . ?
C41 S1 Ni1 118.47(16) . . ?
C44 S1 Ni1 114.51(17) . . ?
C30 N2 C33 104.3(3) . . ?
C30 N2 Ni1 125.6(2) . . ?
C33 N2 Ni1 129.3(2) . . ?
C30 S2 C33 83.5(5) . . ?
C30 S2 Ni1 105.6(5) . . ?
C33 S2 Ni1 107.6(6) . . ?
C22 N3 C19 106.1(3) . . ?
C22 N3 Ni1 128.6(3) . . ?
C19 N3 Ni1 125.3(3) . . ?
C19 S3 C22 84.2(2) . . ?
C19 S3 Ni1 112.8(2) . . ?
C22 S3 Ni1 109.1(2) . . ?
C11 N4 C8 104.6(3) . . ?
C11 N4 Ni1 126.3(2) . . ?
C8 N4 Ni1 128.3(2) . . ?
F1 P1 F6 92.7(3) . . ?
F1 P1 F5 92.4(2) . . ?
F6 P1 F5 91.4(2) . . ?
F1 P1 F2 88.9(2) . . ?
F6 P1 F2 89.01(19) . . ?
F5 P1 F2 178.7(2) . . ?
F1 P1 F3 90.9(3) . . ?
F6 P1 F3 175.8(3) . . ?
F5 P1 F3 90.7(2) . . ?
F2 P1 F3 88.9(2) . . ?
F1 P1 F4 178.0(3) . . ?
F6 P1 F4 88.61(19) . . ?
F5 P1 F4 89.05(19) . . ?
F2 P1 F4 89.7(2) . . ?
F3 P1 F4 87.7(2) . . ?
Cl3 C46 Cl4 114.4(4) . . ?
C48 C47 C52 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 C12 128.2(9) . . ?
C49 C48 C12 111.8(9) . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C47 120.0 . . ?
Cl7 C53 Cl6 112.0(13) . . ?
Cl9 C54 Cl8 105.8(8) . . ?
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 1.380(5) . ?
C1 C2 1.391(5) . ?
C2 C3 1.391(6) . ?
C3 C4 1.378(7) . ?
C4 C5 1.379(6) . ?
C5 C6 1.394(5) . ?
C6 C7 1.483(4) . ?
C7 C44 1.388(4) . ?
C7 C8 1.398(5) . ?
C8 N4 1.395(4) . ?
C8 C9 1.435(4) . ?
C9 C10 1.345(5) . ?
C10 C11 1.433(5) . ?
C11 N4 1.389(4) . ?
C11 C12 1.389(5) . ?
C12 C19 1.399(5) . ?
C12 C13 1.501(7) . ?
C12 C48 1.545(10) . ?
C13 C18 1.367(9) . ?
C13 C14 1.399(9) . ?
C14 C15 1.382(8) . ?
C15 C16 1.391(10) . ?
C16 C17 1.351(11) . ?
C17 C18 1.420(9) . ?
C19 C20 1.422(5) . ?
C19 N3 1.442(5) . ?
C19 S3 1.646(4) . ?
C20 C21 1.355(5) . ?
C21 C22 1.426(5) . ?
C22 C23 1.393(4) . ?
C22 N3 1.396(5) . ?
C22 S3 1.734(5) . ?
C23 C30 1.397(4) . ?
C23 C24 1.480(5) . ?
C24 C29 1.387(5) . ?
C24 C25 1.398(5) . ?
C25 C26 1.385(5) . ?
C26 C27 1.382(7) . ?
C27 C28 1.390(7) . ?
C28 C29 1.381(5) . ?
C30 N2 1.401(4) . ?
C30 C31 1.435(4) . ?
C30 S2 1.656(10) . ?
C31 C32 1.343(4) . ?
C32 C33 1.431(4) . ?
C33 C34 1.401(4) . ?
C33 N2 1.409(4) . ?
C33 S2 1.676(10) . ?
C34 C41 1.384(5) . ?
C34 C35 1.485(5) . ?
C35 C40 1.385(6) . ?
C35 C36 1.419(7) . ?
C36 C37 1.382(6) . ?
C37 C38 1.345(9) . ?
C38 C39 1.371(11) . ?
C39 C40 1.454(9) . ?
C41 C42 1.418(5) . ?
C41 N1 1.563(8) . ?
C41 S1 1.637(4) . ?
C42 C43 1.367(4) . ?
C43 C44 1.410(5) . ?
C44 N1 1.440(9) . ?
C44 S1 1.702(4) . ?
Ni1 N4 1.962(3) . ?
Ni1 N3 1.967(4) . ?
Ni1 N2 1.971(3) . ?
Ni1 S3 1.993(3) . ?
Ni1 N1 2.029(8) . ?
Ni1 S1 2.0510(17) . ?
Ni1 S2 2.108(8) . ?
P1 F1 1.559(4) . ?
P1 F6 1.576(3) . ?
P1 F5 1.579(3) . ?
P1 F2 1.587(3) . ?
P1 F3 1.596(4) . ?
P1 F4 1.609(3) . ?
Cl3 C46 1.708(6) . ?
Cl4 C46 1.720(6) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 Cl7 1.65(2) . ?
C53 Cl6 1.71(2) . ?
C54 Cl9 1.716(14) . ?
C54 Cl8 1.725(15) . ?
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 -0.8(6) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C2 C1 C6 C5 1.6(5) . . . . ?
C2 C1 C6 C7 -176.2(3) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C4 C5 C6 C7 176.7(3) . . . . ?
C1 C6 C7 C44 -58.7(5) . . . . ?
C5 C6 C7 C44 123.4(4) . . . . ?
C1 C6 C7 C8 122.9(4) . . . . ?
C5 C6 C7 C8 -55.0(4) . . . . ?
C44 C7 C8 N4 -12.9(5) . . . . ?
C6 C7 C8 N4 165.5(3) . . . . ?
C44 C7 C8 C9 172.9(3) . . . . ?
C6 C7 C8 C9 -8.7(5) . . . . ?
N4 C8 C9 C10 -3.9(4) . . . . ?
C7 C8 C9 C10 171.2(3) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 N4 1.6(4) . . . . ?
C9 C10 C11 C12 -175.3(3) . . . . ?
N4 C11 C12 C19 13.7(6) . . . . ?
C10 C11 C12 C19 -170.0(4) . . . . ?
N4 C11 C12 C13 -160.4(5) . . . . ?
C10 C11 C12 C13 15.9(6) . . . . ?
N4 C11 C12 C48 -179.1(8) . . . . ?
C10 C11 C12 C48 -2.8(9) . . . . ?
C11 C12 C13 C18 -129.3(5) . . . . ?
C19 C12 C13 C18 56.6(8) . . . . ?
C11 C12 C13 C14 53.4(7) . . . . ?
C19 C12 C13 C14 -120.8(6) . . . . ?
C18 C13 C14 C15 -1.9(9) . . . . ?
C12 C13 C14 C15 175.5(6) . . . . ?
C13 C14 C15 C16 0.0(9) . . . . ?
C14 C15 C16 C17 1.6(9) . . . . ?
C15 C16 C17 C18 -1.2(10) . . . . ?
C14 C13 C18 C17 2.3(9) . . . . ?
C12 C13 C18 C17 -175.2(6) . . . . ?
C16 C17 C18 C13 -0.8(9) . . . . ?
C11 C12 C19 C20 -178.0(4) . . . . ?
C13 C12 C19 C20 -4.2(8) . . . . ?
C48 C12 C19 C20 12.6(8) . . . . ?
C11 C12 C19 N3 -0.9(7) . . . . ?
C11 C12 C19 S3 28.6(6) . . . . ?
C12 C19 C20 C21 -175.6(4) . . . . ?
N3 C19 C20 C21 6.8(5) . . . . ?
S3 C19 C20 C21 -22.9(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C23 -179.8(4) . . . . ?
C20 C21 C22 N3 -6.0(5) . . . . ?
C20 C21 C22 S3 22.1(5) . . . . ?
N3 C22 C23 C30 -4.7(7) . . . . ?
C21 C22 C23 C30 168.1(4) . . . . ?
S3 C22 C23 C30 -34.9(5) . . . . ?
N3 C22 C23 C24 176.6(4) . . . . ?
C21 C22 C23 C24 -10.6(6) . . . . ?
S3 C22 C23 C24 146.4(3) . . . . ?
C22 C23 C24 C29 126.4(4) . . . . ?
C30 C23 C24 C29 -52.3(5) . . . . ?
C22 C23 C24 C25 -53.5(5) . . . . ?
C30 C23 C24 C25 127.7(4) . . . . ?
C29 C24 C25 C26 0.5(5) . . . . ?
C23 C24 C25 C26 -179.5(3) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C27 C28 C29 C24 0.4(6) . . . . ?
C25 C24 C29 C28 -0.6(5) . . . . ?
C23 C24 C29 C28 179.4(3) . . . . ?
C22 C23 C30 N2 -6.1(7) . . . . ?
C24 C23 C30 N2 172.6(4) . . . . ?
C22 C23 C30 C31 176.9(4) . . . . ?
C24 C23 C30 C31 -4.4(5) . . . . ?
C22 C23 C30 S2 -36.3(6) . . . . ?
C24 C23 C30 S2 142.4(5) . . . . ?
C23 C30 C31 C32 174.4(3) . . . . ?
N2 C30 C31 C32 -3.1(5) . . . . ?
S2 C30 C31 C32 26.7(6) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 C34 -176.4(3) . . . . ?
C31 C32 C33 N2 2.8(4) . . . . ?
C31 C32 C33 S2 -26.5(5) . . . . ?
N2 C33 C34 C41 14.1(6) . . . . ?
C32 C33 C34 C41 -166.8(3) . . . . ?
S2 C33 C34 C41 44.7(6) . . . . ?
N2 C33 C34 C35 -163.2(4) . . . . ?
C32 C33 C34 C35 15.8(5) . . . . ?
S2 C33 C34 C35 -132.6(5) . . . . ?
C41 C34 C35 C40 45.9(5) . . . . ?
C33 C34 C35 C40 -136.7(4) . . . . ?
C41 C34 C35 C36 -131.9(4) . . . . ?
C33 C34 C35 C36 45.5(5) . . . . ?
C40 C35 C36 C37 -1.3(6) . . . . ?
C34 C35 C36 C37 176.5(4) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C36 C37 C38 C39 -0.1(9) . . . . ?
C37 C38 C39 C40 0.4(9) . . . . ?
C36 C35 C40 C39 1.5(6) . . . . ?
C34 C35 C40 C39 -176.3(4) . . . . ?
C38 C39 C40 C35 -1.0(8) . . . . ?
C33 C34 C41 C42 -173.1(4) . . . . ?
C35 C34 C41 C42 4.2(6) . . . . ?
C33 C34 C41 N1 -3.6(8) . . . . ?
C35 C34 C41 N1 173.7(6) . . . . ?
C33 C34 C41 S1 21.1(5) . . . . ?
C35 C34 C41 S1 -161.7(3) . . . . ?
C34 C41 C42 C43 179.2(4) . . . . ?
N1 C41 C42 C43 8.0(6) . . . . ?
S1 C41 C42 C43 -14.3(4) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C8 C7 C44 C43 167.4(4) . . . . ?
C6 C7 C44 C43 -11.0(6) . . . . ?
C8 C7 C44 N1 2.2(8) . . . . ?
C6 C7 C44 N1 -176.1(7) . . . . ?
C8 C7 C44 S1 -22.7(5) . . . . ?
C6 C7 C44 S1 159.0(3) . . . . ?
C42 C43 C44 C7 -175.6(4) . . . . ?
C42 C43 C44 N1 -8.7(7) . . . . ?
C42 C43 C44 S1 13.8(4) . . . . ?
C7 C44 N1 C41 -178.8(4) . . . . ?
C43 C44 N1 C41 13.1(8) . . . . ?
C7 C44 N1 Ni1 1.4(13) . . . . ?
C43 C44 N1 Ni1 -166.7(8) . . . . ?
C34 C41 N1 C44 175.4(5) . . . . ?
C42 C41 N1 C44 -12.8(8) . . . . ?
C34 C41 N1 Ni1 -4.8(12) . . . . ?
C42 C41 N1 Ni1 167.1(7) . . . . ?
C34 C41 S1 C44 -172.6(3) . . . . ?
C42 C41 S1 C44 18.9(3) . . . . ?
C34 C41 S1 Ni1 -53.5(4) . . . . ?
C42 C41 S1 Ni1 138.0(2) . . . . ?
C7 C44 S1 C41 169.3(3) . . . . ?
C43 C44 S1 C41 -18.9(3) . . . . ?
C7 C44 S1 Ni1 46.9(4) . . . . ?
C43 C44 S1 Ni1 -141.3(2) . . . . ?
C23 C30 N2 C33 -172.7(4) . . . . ?
C31 C30 N2 C33 4.7(5) . . . . ?
C23 C30 N2 Ni1 16.8(7) . . . . ?
C31 C30 N2 Ni1 -165.8(3) . . . . ?
C34 C33 N2 C30 174.6(4) . . . . ?
C32 C33 N2 C30 -4.6(5) . . . . ?
C34 C33 N2 Ni1 -15.4(7) . . . . ?
C32 C33 N2 Ni1 165.4(3) . . . . ?
C23 C30 S2 C33 175.1(4) . . . . ?
C31 C30 S2 C33 -34.9(5) . . . . ?
C23 C30 S2 Ni1 68.6(6) . . . . ?
C31 C30 S2 Ni1 -141.4(4) . . . . ?
C34 C33 S2 C30 -173.6(3) . . . . ?
C32 C33 S2 C30 34.9(5) . . . . ?
C34 C33 S2 Ni1 -69.3(6) . . . . ?
C32 C33 S2 Ni1 139.2(3) . . . . ?
C23 C22 N3 C19 -176.1(4) . . . . ?
C21 C22 N3 C19 10.0(6) . . . . ?
C23 C22 N3 Ni1 3.7(8) . . . . ?
C21 C22 N3 Ni1 -170.2(4) . . . . ?
C12 C19 N3 C22 172.1(4) . . . . ?
C20 C19 N3 C22 -10.3(6) . . . . ?
C12 C19 N3 Ni1 -7.7(8) . . . . ?
C20 C19 N3 Ni1 169.9(4) . . . . ?
C12 C19 S3 C22 -173.8(4) . . . . ?
C20 C19 S3 C22 29.5(4) . . . . ?
C12 C19 S3 Ni1 -65.5(4) . . . . ?
C20 C19 S3 Ni1 137.8(3) . . . . ?
C23 C22 S3 C19 170.8(4) . . . . ?
C21 C22 S3 C19 -29.1(4) . . . . ?
C23 C22 S3 Ni1 58.7(4) . . . . ?
C21 C22 S3 Ni1 -141.3(3) . . . . ?
C12 C11 N4 C8 172.9(3) . . . . ?
C10 C11 N4 C8 -3.8(4) . . . . ?
C12 C11 N4 Ni1 -16.5(5) . . . . ?
C10 C11 N4 Ni1 166.8(2) . . . . ?
C7 C8 N4 C11 -170.1(3) . . . . ?
C9 C8 N4 C11 4.7(3) . . . . ?
C7 C8 N4 Ni1 19.6(5) . . . . ?
C9 C8 N4 Ni1 -165.7(2) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C52 C47 C48 C12 179.9(13) . . . . ?
C11 C12 C48 C47 -121.2(9) . . . . ?
C19 C12 C48 C47 47.4(10) . . . . ?
C11 C12 C48 C49 58.7(10) . . . . ?
C19 C12 C48 C49 -132.8(6) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C12 C48 C49 C50 -179.9(11) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
