#------------------------------------------------------------------------------
#$Date: 2022-09-05 05:38:10 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130666.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_7130666
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, C19 H25 B F2 N2 O2, 2(C Cl4)'
_chemical_formula_sum            'C65 H53 B Cl9 F2 N5 Ni O2 S'
_chemical_formula_weight         1394.75
_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                 102.088(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.962(9)
_cell_length_b                   17.107(12)
_cell_length_c                   27.519(15)
_cell_measurement_reflns_used    131879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.220
_cell_measurement_theta_min      0.879
_cell_volume                     5967(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4127
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            131879
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        14.220
_diffrn_reflns_theta_max         14.220
_diffrn_reflns_theta_min         0.879
_diffrn_source                   'BL02B1 beamline SPring-8'
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.542
_refine_diff_density_min         -2.036
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         10531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.997
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.1067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3905
_refine_ls_wR_factor_ref         0.3949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9987
_reflns_number_total             10531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02345h2.cif
_cod_data_source_block           mf-14-2_a
_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               7130666
_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   0.981
_shelx_estimated_absorpt_t_max   0.994
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 0.7255(6) 0.2681(4) 0.3718(3) 0.0625(16) Uani 1 1 d . . . . .
H1 H 0.7670 0.2276 0.3898 0.075 Uiso 1 1 calc R U . . .
C2 C 0.6590(7) 0.2507(6) 0.3283(3) 0.077(2) Uani 1 1 d . . . . .
H2 H 0.6524 0.1987 0.3158 0.093 Uiso 1 1 calc R U . . .
C3 C 0.6008(5) 0.3114(6) 0.3023(2) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.5547 0.3009 0.2713 0.090 Uiso 1 1 calc R U . . .
C4 C 0.6086(5) 0.3851(5) 0.3204(2) 0.0619(18) Uani 1 1 d . . . . .
H4 H 0.5683 0.4262 0.3025 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6755(4) 0.3997(4) 0.36501(19) 0.0470(12) Uani 1 1 d . . . . .
H5 H 0.6807 0.4511 0.3782 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7344(4) 0.3417(4) 0.39057(18) 0.0423(11) Uani 1 1 d . . . . .
C7 C 0.8076(4) 0.3576(3) 0.43766(18) 0.0363(11) Uani 1 1 d . . . . .
C8 C 0.9090(4) 0.3804(3) 0.43516(17) 0.0334(9) Uani 1 1 d . . . . .
C9 C 0.9414(4) 0.3953(3) 0.39051(17) 0.0385(11) Uani 1 1 d . . . . .
H9 H 0.8985 0.3920 0.3580 0.046 Uiso 1 1 calc R U . . .
C10 C 1.0435(4) 0.4151(3) 0.40175(17) 0.0383(10) Uani 1 1 d . . . . .
H10 H 1.0860 0.4301 0.3791 0.046 Uiso 1 1 calc R U . . .
C11 C 1.0761(4) 0.4091(3) 0.45449(16) 0.0319(9) Uani 1 1 d . . . . .
C12 C 1.1800(4) 0.4138(3) 0.47902(18) 0.0364(10) Uani 1 1 d . . . . .
C13 C 1.2640(4) 0.4133(3) 0.44995(18) 0.0431(12) Uani 1 1 d . . . . .
C14 C 1.2630(5) 0.3585(4) 0.4140(2) 0.0556(16) Uani 1 1 d . . . . .
H14 H 1.2090 0.3201 0.4067 0.067 Uiso 1 1 calc R U . . .
C15 C 1.3443(7) 0.3612(7) 0.3886(3) 0.087(3) Uani 1 1 d . . . . .
H15 H 1.3446 0.3241 0.3630 0.104 Uiso 1 1 calc R U . . .
C16 C 1.4188(7) 0.4111(9) 0.3978(3) 0.107(4) Uani 1 1 d . . . . .
H16 H 1.4749 0.4081 0.3805 0.129 Uiso 1 1 calc R U . . .
C17 C 1.4196(6) 0.4698(7) 0.4327(3) 0.087(3) Uani 1 1 d . . . . .
H17 H 1.4718 0.5097 0.4377 0.105 Uiso 1 1 calc R U . . .
C18 C 1.3424(5) 0.4676(5) 0.4593(2) 0.0593(16) Uani 1 1 d . . . . .
H18 H 1.3432 0.5047 0.4851 0.071 Uiso 1 1 calc R U . . .
C19 C 1.2112(4) 0.4131(3) 0.52874(18) 0.0359(10) Uani 1 1 d . . . . .
C20 C 1.3086(4) 0.3908(3) 0.55863(19) 0.0396(11) Uani 1 1 d . . . . .
H20 H 1.3710 0.3835 0.5462 0.048 Uiso 1 1 calc R U . . .
C21 C 1.3043(4) 0.3807(3) 0.60711(19) 0.0402(11) Uani 1 1 d . . . . .
H21 H 1.3634 0.3653 0.6319 0.048 Uiso 1 1 calc R U . . .
C22 C 1.2049(4) 0.3951(3) 0.61719(17) 0.0386(11) Uani 1 1 d . . . . .
C23 C 1.1666(4) 0.3759(3) 0.65883(18) 0.0413(11) Uani 1 1 d . . . . .
C24 C 1.2444(5) 0.3641(4) 0.70486(19) 0.0455(13) Uani 1 1 d . . . . .
C25 C 1.3049(5) 0.4234(5) 0.7259(2) 0.0624(17) Uani 1 1 d . . . . .
H25 H 1.2971 0.4734 0.7105 0.075 Uiso 1 1 calc R U . . .
C26 C 1.3780(6) 0.4129(7) 0.7692(3) 0.080(3) Uani 1 1 d . . . . .
H26 H 1.4206 0.4551 0.7843 0.096 Uiso 1 1 calc R U . . .
C27 C 1.3882(6) 0.3396(8) 0.7904(2) 0.093(3) Uani 1 1 d . . . . .
H27 H 1.4381 0.3313 0.8206 0.112 Uiso 1 1 calc R U . . .
C28 C 1.3284(7) 0.2797(7) 0.7690(3) 0.083(3) Uani 1 1 d . . . . .
H28 H 1.3372 0.2292 0.7836 0.099 Uiso 1 1 calc R U . . .
C29 C 1.2559(6) 0.2916(5) 0.7267(2) 0.0629(17) Uani 1 1 d . . . . .
H29 H 1.2127 0.2495 0.7119 0.076 Uiso 1 1 calc R U . . .
C30 C 1.0600(5) 0.3692(3) 0.65889(19) 0.0424(12) Uani 1 1 d . . . . .
C31 C 1.0216(5) 0.3577(4) 0.7025(2) 0.0492(14) Uani 1 1 d . . . . .
H31 H 1.0624 0.3543 0.7354 0.059 Uiso 1 1 calc R U . . .
C32 C 0.9174(4) 0.3523(4) 0.6888(2) 0.0465(13) Uani 1 1 d . . . . .
H32 H 0.8700 0.3465 0.7106 0.056 Uiso 1 1 calc R U . . .
C33 C 0.8888(4) 0.3568(3) 0.63644(19) 0.0412(12) Uani 1 1 d . . . . .
C34 C 0.7885(4) 0.3473(3) 0.60954(18) 0.0389(11) Uani 1 1 d . . . . .
C35 C 0.7010(4) 0.3403(4) 0.63802(19) 0.0453(12) Uani 1 1 d . . . . .
C36 C 0.6466(5) 0.2742(4) 0.6366(2) 0.0575(15) Uani 1 1 d . . . . .
H36 H 0.6597 0.2324 0.6160 0.069 Uiso 1 1 calc R U . . .
C37 C 0.5709(5) 0.2660(5) 0.6651(3) 0.071(2) Uani 1 1 d . . . . .
H37 H 0.5341 0.2179 0.6652 0.085 Uiso 1 1 calc R U . . .
C38 C 0.5501(6) 0.3258(6) 0.6924(2) 0.069(2) Uani 1 1 d . . . . .
H38 H 0.4977 0.3206 0.7117 0.082 Uiso 1 1 calc R U . . .
C39 C 0.6025(6) 0.3934(7) 0.6928(2) 0.075(2) Uani 1 1 d . . . . .
H39 H 0.5872 0.4358 0.7125 0.089 Uiso 1 1 calc R U . . .
C40 C 0.6791(5) 0.4017(5) 0.6646(2) 0.0582(16) Uani 1 1 d . . . . .
H40 H 0.7154 0.4499 0.6641 0.070 Uiso 1 1 calc R U . . .
C41 C 0.7605(4) 0.3448(3) 0.55859(18) 0.0400(11) Uani 1 1 d . . . . .
C42 C 0.6570(4) 0.3350(4) 0.5302(2) 0.0468(12) Uani 1 1 d . . . . .
H42 H 0.5947 0.3285 0.5429 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6627(4) 0.3367(4) 0.48277(19) 0.0444(12) Uani 1 1 d . . . . .
H43 H 0.6052 0.3313 0.4552 0.053 Uiso 1 1 calc R U . . .
C44 C 0.7697(4) 0.3480(3) 0.48031(19) 0.0383(10) Uani 1 1 d . . . . .
N1 N 0.9902(3) 0.3902(2) 0.47411(14) 0.0317(8) Uani 1 1 d . . . . .
Ni1 Ni 0.97994(5) 0.36192(3) 0.54429(2) 0.0313(3) Uani 1 1 d . . . . .
Cl1 Cl 1.05855(11) 0.24437(7) 0.53937(5) 0.0449(4) Uani 1 1 d . . . . .
C45 C 0.3609(6) 0.3023(4) 0.0060(3) 0.0567(15) Uani 1 1 d . . . . .
H45 H 0.3348 0.2743 -0.0238 0.068 Uiso 1 1 calc R U . . .
C46 C 0.4550(6) 0.3387(4) 0.0170(3) 0.0602(15) Uani 1 1 d . . . . .
C47 C 0.5346(6) 0.3432(5) -0.0149(3) 0.0604(15) Uani 1 1 d . . . . .
H47 H 0.5576 0.3982 -0.0162 0.072 Uiso 1 1 calc R U . . .
H47A H 0.5971 0.3120 0.0007 0.072 Uiso 1 1 calc R U . . .
C48 C 0.4954(7) 0.3147(6) -0.0662(3) 0.079(2) Uani 1 1 d . . . . .
H48 H 0.4822 0.2584 -0.0656 0.119 Uiso 1 1 calc R U . . .
H48A H 0.5484 0.3251 -0.0861 0.119 Uiso 1 1 calc R U . . .
H48B H 0.4297 0.3419 -0.0809 0.119 Uiso 1 1 calc R U . . .
C49 C 0.4640(7) 0.3708(7) 0.0649(3) 0.087(3) Uani 1 1 d . . . . .
C50 C 0.5577(7) 0.4047(6) 0.0928(4) 0.085(2) Uani 1 1 d . . . . .
H50 H 0.6197 0.3847 0.0809 0.103 Uiso 1 1 calc R U . . .
H50A H 0.5662 0.3908 0.1283 0.103 Uiso 1 1 calc R U . . .
C51 C 0.5506(9) 0.4880(7) 0.0868(4) 0.099(3) Uani 1 1 d . . . . .
H51 H 0.5465 0.5013 0.0518 0.149 Uiso 1 1 calc R U . . .
H51A H 0.6133 0.5125 0.1073 0.149 Uiso 1 1 calc R U . . .
H51B H 0.4874 0.5070 0.0973 0.149 Uiso 1 1 calc R U . . .
C52 C 0.3667(6) 0.3560(5) 0.0777(3) 0.071(2) Uani 1 1 d . . . . .
C53 C 0.3330(6) 0.3754(6) 0.1212(3) 0.077(2) Uani 1 1 d . . . . .
C54 C 0.2339(7) 0.3586(6) 0.1274(3) 0.076(2) Uani 1 1 d . . . . .
H54 H 0.1927 0.3210 0.1064 0.091 Uiso 1 1 calc R U . . .
C55 C 0.1931(5) 0.3948(4) 0.1631(2) 0.0574(15) Uani 1 1 d . . . . .
C56 C 0.0878(5) 0.3841(4) 0.1684(2) 0.0537(14) Uani 1 1 d . . . . .
C57 C 0.0356(6) 0.4119(4) 0.2039(3) 0.0614(16) Uani 1 1 d . . . . .
C58 C 0.0815(7) 0.4572(5) 0.2486(3) 0.077(2) Uani 1 1 d . . . . .
H58 H 0.1245 0.5004 0.2394 0.092 Uiso 1 1 calc R U . . .
H58A H 0.0239 0.4807 0.2624 0.092 Uiso 1 1 calc R U . . .
C59 C 0.1474(9) 0.4088(6) 0.2866(3) 0.087(3) Uani 1 1 d . . . . .
H59 H 0.1105 0.3598 0.2903 0.131 Uiso 1 1 calc R U . . .
H59A H 0.1619 0.4369 0.3183 0.131 Uiso 1 1 calc R U . . .
H59B H 0.2141 0.3971 0.2767 0.131 Uiso 1 1 calc R U . . .
C60 C -0.0700(7) 0.3883(6) 0.1881(3) 0.081(2) Uani 1 1 d . . . . .
C61 C -0.1613(10) 0.4050(9) 0.2114(6) 0.115(4) Uani 1 1 d . . . . .
H61 H -0.1530 0.4578 0.2264 0.137 Uiso 1 1 calc R U . . .
H61A H -0.2270 0.4047 0.1854 0.137 Uiso 1 1 calc R U . . .
C62 C -0.1693(12) 0.3531(8) 0.2460(6) 0.123(4) Uani 1 1 d . . . . .
H62 H -0.1750 0.3006 0.2315 0.185 Uiso 1 1 calc R U . . .
H62A H -0.2322 0.3644 0.2593 0.185 Uiso 1 1 calc R U . . .
H62B H -0.1065 0.3560 0.2729 0.185 Uiso 1 1 calc R U . . .
C63 C -0.0743(6) 0.3436(5) 0.1471(4) 0.075(2) Uani 1 1 d . . . . .
H63 H -0.1354 0.3172 0.1296 0.091 Uiso 1 1 calc R U . . .
N5 N 0.3095(4) 0.3111(3) 0.0430(2) 0.0545(12) Uani 1 1 d . . . . .
H5A H 0.2479 0.2904 0.0442 0.065 Uiso 1 1 calc R U . . .
N6 N 0.0191(5) 0.3421(3) 0.1351(2) 0.0584(13) Uani 1 1 d . . . . .
H6 H 0.0341 0.3175 0.1093 0.070 Uiso 1 1 calc R U . . .
B1 B 0.3594(9) 0.4550(11) 0.1951(4) 0.112(5) Uani 1 1 d . . . . .
O1 O 0.3949(4) 0.4180(5) 0.1528(2) 0.096(2) Uani 1 1 d . . . . .
O2 O 0.2514(4) 0.4406(4) 0.19505(18) 0.0802(17) Uani 1 1 d . . . . .
F1 F 0.3672(7) 0.5389(6) 0.1907(3) 0.147(4) Uani 1 1 d . . . . .
F2 F 0.4182(4) 0.4383(6) 0.2337(2) 0.134(3) Uani 1 1 d . . . . .
C64 C 0.1972(10) 0.5356(7) 0.0260(5) 0.112(4) Uani 1 1 d . . . . .
Cl2 Cl 0.2710(3) 0.49712(19) -0.01218(15) 0.1233(11) Uani 1 1 d . . . . .
Cl3 Cl 0.1048(3) 0.4635(2) 0.03442(18) 0.1384(14) Uani 1 1 d . . . . .
C65 C -0.0523(8) 0.6526(5) 0.1318(3) 0.080(2) Uani 1 1 d . . . . .
Cl4 Cl -0.0645(10) 0.6880(7) 0.0735(5) 0.064(3) Uani 0.605(9) 1 d . . P A 1
Cl6 Cl -0.1771(4) 0.6645(4) 0.14940(19) 0.110(2) Uani 0.605(9) 1 d . . P A 1
Cl7 Cl 0.0297(6) 0.7067(5) 0.1747(2) 0.123(3) Uani 0.605(9) 1 d . . P A 1
Cl10 Cl -0.0206(8) 0.5598(3) 0.1364(3) 0.140(3) Uani 0.605(9) 1 d . . P A 1
Cl8 Cl 0.1328(3) 0.62026(19) 0.00220(15) 0.1168(10) Uani 1 1 d . . . . .
Cl9 Cl 0.2740(2) 0.55757(17) 0.08357(14) 0.1118(10) Uani 1 1 d . . . . .
Cl11 Cl 0.0871(9) 0.6215(9) 0.1590(4) 0.158(6) Uani 0.395(9) 1 d . . P A 2
Cl12 Cl -0.116(2) 0.5812(17) 0.1346(9) 0.33(2) Uani 0.395(9) 1 d . . P A 2
Cl13 Cl -0.046(3) 0.7213(7) 0.1738(4) 0.275(16) Uani 0.395(9) 1 d . . P A 2
Cl14 Cl -0.0415(16) 0.6960(10) 0.0763(6) 0.064(4) Uani 0.395(9) 1 d . . P A 2
N3 N 0.9781(3) 0.3675(3) 0.61836(15) 0.0375(9) Uani 1 1 d . . . . .
S1 S 1.12594(10) 0.43527(7) 0.56614(4) 0.0368(4) Uani 1 1 d . . . . .
N8 N 0.8289(3) 0.3530(2) 0.52741(14) 0.0347(9) Uani 1 1 d . . . . .
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'
O O 0.0017 0.0018 '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'
B B -0.0001 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0553 0.0529 '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 0.2301 0.4095 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0443 0.0408 '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 C1 C6 121.9(8) . . ?
C1 C2 C3 117.8(8) . . ?
C4 C3 C2 121.1(6) . . ?
C3 C4 C5 119.0(7) . . ?
C6 C5 C4 121.0(7) . . ?
C1 C6 C5 119.2(5) . . ?
C1 C6 C7 119.8(6) . . ?
C5 C6 C7 121.0(5) . . ?
C44 C7 C8 126.0(5) . . ?
C44 C7 C6 116.9(5) . . ?
C8 C7 C6 117.0(4) . . ?
N1 C8 C7 125.9(4) . . ?
N1 C8 C9 110.3(4) . . ?
C7 C8 C9 123.8(4) . . ?
C10 C9 C8 107.9(4) . . ?
C9 C10 C11 106.6(4) . . ?
N1 C11 C12 127.7(4) . . ?
N1 C11 C10 108.9(4) . . ?
C12 C11 C10 123.0(4) . . ?
C19 C12 C11 123.6(4) . . ?
C19 C12 C13 116.9(5) . . ?
C11 C12 C13 119.3(4) . . ?
C18 C13 C14 120.0(6) . . ?
C18 C13 C12 119.9(5) . . ?
C14 C13 C12 120.1(5) . . ?
C13 C14 C15 116.9(7) . . ?
C16 C15 C14 123.2(9) . . ?
C15 C16 C17 121.2(7) . . ?
C18 C17 C16 116.9(9) . . ?
C13 C18 C17 121.4(8) . . ?
C12 C19 C20 129.8(5) . . ?
C12 C19 S1 121.2(4) . . ?
C20 C19 S1 108.9(4) . . ?
C21 C20 C19 113.1(5) . . ?
C20 C21 C22 113.8(5) . . ?
C23 C22 C21 129.1(5) . . ?
C23 C22 S1 121.6(4) . . ?
C21 C22 S1 109.1(4) . . ?
C22 C23 C30 123.5(5) . . ?
C22 C23 C24 116.8(5) . . ?
C30 C23 C24 119.7(5) . . ?
C25 C24 C29 119.8(6) . . ?
C25 C24 C23 120.4(6) . . ?
C29 C24 C23 119.8(6) . . ?
C24 C25 C26 120.9(8) . . ?
C25 C26 C27 118.4(8) . . ?
C28 C27 C26 120.8(7) . . ?
C27 C28 C29 119.8(9) . . ?
C28 C29 C24 120.4(8) . . ?
N3 C30 C23 127.1(5) . . ?
N3 C30 C31 109.8(5) . . ?
C23 C30 C31 122.9(5) . . ?
C32 C31 C30 106.8(5) . . ?
C31 C32 C33 108.6(5) . . ?
N3 C33 C34 127.1(5) . . ?
N3 C33 C32 108.5(5) . . ?
C34 C33 C32 124.3(5) . . ?
C33 C34 C41 125.1(5) . . ?
C33 C34 C35 117.4(4) . . ?
C41 C34 C35 117.4(5) . . ?
C36 C35 C40 120.7(5) . . ?
C36 C35 C34 120.2(5) . . ?
C40 C35 C34 119.1(6) . . ?
C35 C36 C37 120.3(7) . . ?
C38 C37 C36 119.4(8) . . ?
C37 C38 C39 120.5(6) . . ?
C38 C39 C40 120.2(8) . . ?
C35 C40 C39 118.7(8) . . ?
N8 C41 C34 124.9(5) . . ?
N8 C41 C42 109.4(4) . . ?
C34 C41 C42 125.7(5) . . ?
C43 C42 C41 107.4(5) . . ?
C42 C43 C44 107.9(5) . . ?
N8 C44 C7 125.0(5) . . ?
N8 C44 C43 109.0(4) . . ?
C7 C44 C43 125.9(5) . . ?
C8 N1 C11 106.2(4) . . ?
C8 N1 Ni1 122.3(3) . . ?
C11 N1 Ni1 130.7(3) . . ?
N8 Ni1 N1 93.20(16) . . ?
N8 Ni1 N3 91.18(17) . . ?
N1 Ni1 N3 163.20(18) . . ?
N8 Ni1 S1 150.26(14) . . ?
N1 Ni1 S1 84.36(12) . . ?
N3 Ni1 S1 83.81(13) . . ?
N8 Ni1 Cl1 111.24(14) . . ?
N1 Ni1 Cl1 91.99(12) . . ?
N3 Ni1 Cl1 101.52(13) . . ?
S1 Ni1 Cl1 98.47(7) . . ?
N5 C45 C46 110.4(6) . . ?
C45 C46 C49 106.6(6) . . ?
C45 C46 C47 126.7(6) . . ?
C49 C46 C47 126.7(7) . . ?
C48 C47 C46 113.8(6) . . ?
C52 C49 C46 105.2(7) . . ?
C52 C49 C50 130.7(8) . . ?
C46 C49 C50 124.0(8) . . ?
C49 C50 C51 108.5(10) . . ?
N5 C52 C53 121.8(7) . . ?
N5 C52 C49 108.7(6) . . ?
C53 C52 C49 129.1(7) . . ?
O1 C53 C54 120.7(7) . . ?
O1 C53 C52 116.9(7) . . ?
C54 C53 C52 121.9(7) . . ?
C55 C54 C53 120.9(7) . . ?
O2 C55 C54 120.4(6) . . ?
O2 C55 C56 116.5(6) . . ?
C54 C55 C56 123.0(6) . . ?
N6 C56 C57 108.2(6) . . ?
N6 C56 C55 120.9(6) . . ?
C57 C56 C55 130.8(6) . . ?
C56 C57 C60 105.8(6) . . ?
C56 C57 C58 126.8(7) . . ?
C60 C57 C58 127.4(7) . . ?
C59 C58 C57 111.9(8) . . ?
C63 C60 C57 106.7(7) . . ?
C63 C60 C61 124.8(9) . . ?
C57 C60 C61 128.5(9) . . ?
C62 C61 C60 111.7(13) . . ?
N6 C63 C60 109.9(7) . . ?
C52 N5 C45 108.7(6) . . ?
C63 N6 C56 109.2(6) . . ?
F2 B1 O2 113.5(10) . . ?
F2 B1 F1 105.4(9) . . ?
O2 B1 F1 105.0(12) . . ?
F2 B1 O1 110.4(13) . . ?
O2 B1 O1 113.2(7) . . ?
F1 B1 O1 108.7(10) . . ?
C53 O1 B1 121.5(7) . . ?
C55 O2 B1 122.7(7) . . ?
Cl2 C64 Cl9 111.2(7) . . ?
Cl2 C64 Cl8 112.3(8) . . ?
Cl9 C64 Cl8 107.8(7) . . ?
Cl2 C64 Cl3 107.2(7) . . ?
Cl9 C64 Cl3 108.0(8) . . ?
Cl8 C64 Cl3 110.3(7) . . ?
Cl12 C65 Cl13 119.9(18) . . ?
Cl10 C65 Cl7 111.5(7) . . ?
Cl10 C65 Cl4 113.1(7) . . ?
Cl7 C65 Cl4 112.8(7) . . ?
Cl12 C65 Cl14 123.2(13) . . ?
Cl13 C65 Cl14 108.3(9) . . ?
Cl10 C65 Cl6 108.3(6) . . ?
Cl7 C65 Cl6 102.8(6) . . ?
Cl4 C65 Cl6 107.8(7) . . ?
Cl12 C65 Cl11 104.3(13) . . ?
Cl13 C65 Cl11 91.2(12) . . ?
Cl14 C65 Cl11 102.9(9) . . ?
C33 N3 C30 106.1(4) . . ?
C33 N3 Ni1 123.0(4) . . ?
C30 N3 Ni1 130.0(3) . . ?
C22 S1 C19 93.1(2) . . ?
C22 S1 Ni1 108.85(19) . . ?
C19 S1 Ni1 109.32(18) . . ?
C41 N8 C44 106.3(4) . . ?
C41 N8 Ni1 128.3(3) . . ?
C44 N8 Ni1 125.2(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
C1 C2 1.355(10) . ?
C1 C6 1.357(9) . ?
C2 C3 1.390(14) . ?
C3 C4 1.352(13) . ?
C4 C5 1.369(8) . ?
C5 C6 1.354(9) . ?
C6 C7 1.463(7) . ?
C7 C44 1.374(7) . ?
C7 C8 1.386(7) . ?
C8 N1 1.346(6) . ?
C8 C9 1.403(7) . ?
C9 C10 1.337(8) . ?
C10 C11 1.428(6) . ?
C11 N1 1.374(6) . ?
C11 C12 1.377(7) . ?
C12 C19 1.343(7) . ?
C12 C13 1.479(6) . ?
C13 C18 1.361(9) . ?
C13 C14 1.361(9) . ?
C14 C15 1.382(10) . ?
C15 C16 1.274(17) . ?
C16 C17 1.386(18) . ?
C17 C18 1.361(11) . ?
C19 C20 1.407(7) . ?
C19 S1 1.703(5) . ?
C20 C21 1.358(7) . ?
C21 C22 1.395(7) . ?
C22 C23 1.380(7) . ?
C22 S1 1.700(5) . ?
C23 C30 1.387(8) . ?
C23 C24 1.458(7) . ?
C24 C25 1.337(10) . ?
C24 C29 1.372(10) . ?
C25 C26 1.372(10) . ?
C26 C27 1.378(16) . ?
C27 C28 1.344(16) . ?
C28 C29 1.351(10) . ?
C30 N3 1.370(7) . ?
C30 C31 1.405(7) . ?
C31 C32 1.327(9) . ?
C32 C33 1.413(8) . ?
C33 N3 1.365(7) . ?
C33 C34 1.365(8) . ?
C34 C41 1.373(7) . ?
C34 C35 1.513(7) . ?
C35 C36 1.329(10) . ?
C35 C40 1.343(9) . ?
C36 C37 1.386(8) . ?
C37 C38 1.329(13) . ?
C38 C39 1.340(14) . ?
C39 C40 1.390(10) . ?
C41 N8 1.364(6) . ?
C41 C42 1.414(7) . ?
C42 C43 1.324(8) . ?
C43 C44 1.416(7) . ?
C44 N8 1.363(7) . ?
N1 Ni1 2.022(4) . ?
Ni1 N8 1.921(4) . ?
Ni1 N3 2.046(4) . ?
Ni1 S1 2.2451(17) . ?
Ni1 Cl1 2.2713(19) . ?
C45 N5 1.337(8) . ?
C45 C46 1.346(10) . ?
C46 C49 1.409(11) . ?
C46 C47 1.490(9) . ?
C47 C48 1.480(11) . ?
C49 C52 1.402(11) . ?
C49 C50 1.418(13) . ?
C50 C51 1.435(14) . ?
C52 N5 1.324(9) . ?
C52 C53 1.399(11) . ?
C53 O1 1.279(9) . ?
C53 C54 1.362(11) . ?
C54 C55 1.359(10) . ?
C55 O2 1.295(8) . ?
C55 C56 1.415(9) . ?
C56 N6 1.345(8) . ?
C56 C57 1.383(9) . ?
C57 C60 1.405(12) . ?
C57 C58 1.471(11) . ?
C58 C59 1.462(14) . ?
C60 C63 1.355(12) . ?
C60 C61 1.487(14) . ?
C61 C62 1.32(2) . ?
C63 N6 1.320(10) . ?
B1 F2 1.205(16) . ?
B1 O2 1.421(11) . ?
B1 F1 1.45(2) . ?
B1 O1 1.481(12) . ?
C64 Cl2 1.696(16) . ?
C64 Cl9 1.726(13) . ?
C64 Cl8 1.731(12) . ?
C64 Cl3 1.768(13) . ?
C65 Cl12 1.489(16) . ?
C65 Cl10 1.638(10) . ?
C65 Cl13 1.638(15) . ?
C65 Cl7 1.688(12) . ?
C65 Cl4 1.692(15) . ?
C65 Cl14 1.731(15) . ?
C65 Cl6 1.794(11) . ?
C65 Cl11 1.881(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 1.3(12) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
C2 C1 C6 C5 -0.2(10) . . . . ?
C2 C1 C6 C7 -179.7(7) . . . . ?
C4 C5 C6 C1 -0.9(9) . . . . ?
C4 C5 C6 C7 178.6(5) . . . . ?
C1 C6 C7 C44 -87.9(7) . . . . ?
C5 C6 C7 C44 92.6(6) . . . . ?
C1 C6 C7 C8 91.8(7) . . . . ?
C5 C6 C7 C8 -87.8(6) . . . . ?
C44 C7 C8 N1 6.5(8) . . . . ?
C6 C7 C8 N1 -173.1(5) . . . . ?
C44 C7 C8 C9 -174.8(5) . . . . ?
C6 C7 C8 C9 5.6(7) . . . . ?
N1 C8 C9 C10 -0.4(6) . . . . ?
C7 C8 C9 C10 -179.3(5) . . . . ?
C8 C9 C10 C11 2.4(6) . . . . ?
C9 C10 C11 N1 -3.6(6) . . . . ?
C9 C10 C11 C12 170.1(5) . . . . ?
N1 C11 C12 C19 -11.8(8) . . . . ?
C10 C11 C12 C19 175.7(5) . . . . ?
N1 C11 C12 C13 163.1(5) . . . . ?
C10 C11 C12 C13 -9.3(7) . . . . ?
C19 C12 C13 C18 -52.9(7) . . . . ?
C11 C12 C13 C18 131.8(5) . . . . ?
C19 C12 C13 C14 126.8(6) . . . . ?
C11 C12 C13 C14 -48.4(7) . . . . ?
C18 C13 C14 C15 0.2(9) . . . . ?
C12 C13 C14 C15 -179.5(6) . . . . ?
C13 C14 C15 C16 1.0(12) . . . . ?
C14 C15 C16 C17 -3.9(15) . . . . ?
C15 C16 C17 C18 5.4(13) . . . . ?
C14 C13 C18 C17 1.6(9) . . . . ?
C12 C13 C18 C17 -178.7(6) . . . . ?
C16 C17 C18 C13 -4.2(11) . . . . ?
C11 C12 C19 C20 155.5(5) . . . . ?
C13 C12 C19 C20 -19.6(8) . . . . ?
C11 C12 C19 S1 -19.8(7) . . . . ?
C13 C12 C19 S1 165.2(4) . . . . ?
C12 C19 C20 C21 -165.8(5) . . . . ?
S1 C19 C20 C21 9.9(6) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
C20 C21 C22 C23 165.5(6) . . . . ?
C20 C21 C22 S1 -9.2(6) . . . . ?
C21 C22 C23 C30 -157.8(6) . . . . ?
S1 C22 C23 C30 16.3(8) . . . . ?
C21 C22 C23 C24 23.6(9) . . . . ?
S1 C22 C23 C24 -162.3(4) . . . . ?
C22 C23 C24 C25 64.6(7) . . . . ?
C30 C23 C24 C25 -114.0(6) . . . . ?
C22 C23 C24 C29 -115.2(6) . . . . ?
C30 C23 C24 C29 66.2(8) . . . . ?
C29 C24 C25 C26 -0.5(10) . . . . ?
C23 C24 C25 C26 179.8(6) . . . . ?
C24 C25 C26 C27 0.5(10) . . . . ?
C25 C26 C27 C28 0.4(11) . . . . ?
C26 C27 C28 C29 -1.3(12) . . . . ?
C27 C28 C29 C24 1.3(12) . . . . ?
C25 C24 C29 C28 -0.4(10) . . . . ?
C23 C24 C29 C28 179.3(6) . . . . ?
C22 C23 C30 N3 11.4(9) . . . . ?
C24 C23 C30 N3 -170.1(5) . . . . ?
C22 C23 C30 C31 -173.2(6) . . . . ?
C24 C23 C30 C31 5.4(9) . . . . ?
N3 C30 C31 C32 -2.6(7) . . . . ?
C23 C30 C31 C32 -178.7(6) . . . . ?
C30 C31 C32 C33 2.7(7) . . . . ?
C31 C32 C33 N3 -1.9(7) . . . . ?
C31 C32 C33 C34 174.8(6) . . . . ?
N3 C33 C34 C41 1.9(9) . . . . ?
C32 C33 C34 C41 -174.2(6) . . . . ?
N3 C33 C34 C35 -177.0(5) . . . . ?
C32 C33 C34 C35 6.9(8) . . . . ?
C33 C34 C35 C36 -115.0(6) . . . . ?
C41 C34 C35 C36 66.0(8) . . . . ?
C33 C34 C35 C40 65.0(7) . . . . ?
C41 C34 C35 C40 -114.0(6) . . . . ?
C40 C35 C36 C37 -4.0(10) . . . . ?
C34 C35 C36 C37 176.0(6) . . . . ?
C35 C36 C37 C38 2.6(10) . . . . ?
C36 C37 C38 C39 -0.7(11) . . . . ?
C37 C38 C39 C40 0.2(10) . . . . ?
C36 C35 C40 C39 3.5(9) . . . . ?
C34 C35 C40 C39 -176.5(5) . . . . ?
C38 C39 C40 C35 -1.5(10) . . . . ?
C33 C34 C41 N8 -1.4(9) . . . . ?
C35 C34 C41 N8 177.6(5) . . . . ?
C33 C34 C41 C42 -180.0(6) . . . . ?
C35 C34 C41 C42 -1.0(9) . . . . ?
N8 C41 C42 C43 0.5(7) . . . . ?
C34 C41 C42 C43 179.2(6) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C8 C7 C44 N8 -6.0(9) . . . . ?
C6 C7 C44 N8 173.6(5) . . . . ?
C8 C7 C44 C43 169.4(5) . . . . ?
C6 C7 C44 C43 -11.0(8) . . . . ?
C42 C43 C44 N8 0.1(7) . . . . ?
C42 C43 C44 C7 -175.9(6) . . . . ?
C7 C8 N1 C11 177.1(5) . . . . ?
C9 C8 N1 C11 -1.8(5) . . . . ?
C7 C8 N1 Ni1 6.2(7) . . . . ?
C9 C8 N1 Ni1 -172.6(3) . . . . ?
C12 C11 N1 C8 -170.0(5) . . . . ?
C10 C11 N1 C8 3.3(5) . . . . ?
C12 C11 N1 Ni1 -0.3(7) . . . . ?
C10 C11 N1 Ni1 173.0(3) . . . . ?
N5 C45 C46 C49 1.6(9) . . . . ?
N5 C45 C46 C47 -179.2(7) . . . . ?
C45 C46 C47 C48 10.1(11) . . . . ?
C49 C46 C47 C48 -170.8(9) . . . . ?
C45 C46 C49 C52 -5.0(11) . . . . ?
C47 C46 C49 C52 175.8(8) . . . . ?
C45 C46 C49 C50 171.0(10) . . . . ?
C47 C46 C49 C50 -8.2(16) . . . . ?
C52 C49 C50 C51 -86.9(15) . . . . ?
C46 C49 C50 C51 98.2(12) . . . . ?
C46 C49 C52 N5 6.8(12) . . . . ?
C50 C49 C52 N5 -168.8(11) . . . . ?
C46 C49 C52 C53 180.0(10) . . . . ?
C50 C49 C52 C53 4(2) . . . . ?
N5 C52 C53 O1 178.8(9) . . . . ?
C49 C52 C53 O1 6.4(17) . . . . ?
N5 C52 C53 C54 -9.4(16) . . . . ?
C49 C52 C53 C54 178.2(11) . . . . ?
O1 C53 C54 C55 9.0(16) . . . . ?
C52 C53 C54 C55 -162.5(9) . . . . ?
C53 C54 C55 O2 -6.6(14) . . . . ?
C53 C54 C55 C56 174.7(9) . . . . ?
O2 C55 C56 N6 175.4(7) . . . . ?
C54 C55 C56 N6 -5.9(12) . . . . ?
O2 C55 C56 C57 -3.3(12) . . . . ?
C54 C55 C56 C57 175.5(8) . . . . ?
N6 C56 C57 C60 -3.7(9) . . . . ?
C55 C56 C57 C60 175.1(8) . . . . ?
N6 C56 C57 C58 176.7(8) . . . . ?
C55 C56 C57 C58 -4.5(14) . . . . ?
C56 C57 C58 C59 -73.3(10) . . . . ?
C60 C57 C58 C59 107.1(10) . . . . ?
C56 C57 C60 C63 4.4(10) . . . . ?
C58 C57 C60 C63 -175.9(9) . . . . ?
C56 C57 C60 C61 -177.5(12) . . . . ?
C58 C57 C60 C61 2.2(17) . . . . ?
C63 C60 C61 C62 91.1(16) . . . . ?
C57 C60 C61 C62 -86.7(15) . . . . ?
C57 C60 C63 N6 -3.7(12) . . . . ?
C61 C60 C63 N6 178.1(11) . . . . ?
C53 C52 N5 C45 -179.8(9) . . . . ?
C49 C52 N5 C45 -6.0(10) . . . . ?
C46 C45 N5 C52 2.8(9) . . . . ?
C60 C63 N6 C56 1.4(11) . . . . ?
C57 C56 N6 C63 1.5(9) . . . . ?
C55 C56 N6 C63 -177.4(8) . . . . ?
C54 C53 O1 B1 -4.2(18) . . . . ?
C52 C53 O1 B1 167.7(12) . . . . ?
F2 B1 O1 C53 126.2(11) . . . . ?
O2 B1 O1 C53 -2(2) . . . . ?
F1 B1 O1 C53 -118.6(11) . . . . ?
C54 C55 O2 B1 -0.5(15) . . . . ?
C56 C55 O2 B1 178.2(11) . . . . ?
F2 B1 O2 C55 -122.1(11) . . . . ?
F1 B1 O2 C55 123.2(9) . . . . ?
O1 B1 O2 C55 4.8(19) . . . . ?
C34 C33 N3 C30 -176.3(6) . . . . ?
C32 C33 N3 C30 0.3(6) . . . . ?
C34 C33 N3 Ni1 -5.6(8) . . . . ?
C32 C33 N3 Ni1 171.0(4) . . . . ?
C23 C30 N3 C33 177.3(6) . . . . ?
C31 C30 N3 C33 1.4(6) . . . . ?
C23 C30 N3 Ni1 7.5(9) . . . . ?
C31 C30 N3 Ni1 -168.5(4) . . . . ?
C23 C22 S1 C19 -162.5(5) . . . . ?
C21 C22 S1 C19 12.7(4) . . . . ?
C23 C22 S1 Ni1 -50.8(5) . . . . ?
C21 C22 S1 Ni1 124.3(4) . . . . ?
C12 C19 S1 C22 163.3(4) . . . . ?
C20 C19 S1 C22 -12.9(4) . . . . ?
C12 C19 S1 Ni1 52.0(4) . . . . ?
C20 C19 S1 Ni1 -124.1(3) . . . . ?
C34 C41 N8 C44 -179.2(5) . . . . ?
C42 C41 N8 C44 -0.4(6) . . . . ?
C34 C41 N8 Ni1 5.2(8) . . . . ?
C42 C41 N8 Ni1 -176.0(4) . . . . ?
C7 C44 N8 C41 176.3(5) . . . . ?
C43 C44 N8 C41 0.2(6) . . . . ?
C7 C44 N8 Ni1 -8.0(7) . . . . ?
C43 C44 N8 Ni1 176.0(4) . . . . ?
