#------------------------------------------------------------------------------
#$Date: 2023-02-01 02:02:02 +0200 (Wed, 01 Feb 2023) $
#$Revision: 280716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712236.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_7712236
loop_
_publ_author_name
'Chiu, Weiling'
'Nadeau, Ben E.'
'Patrick, Brian O.'
'Love, Jennifer'
_publ_section_title
;
 Investigating the Mechanism of Ni-Mediated Trifluoromethylthiolation of
 Aryl Halides using AgSCF3
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03758K
_journal_year                    2023
_chemical_formula_moiety
'C39 H43 Cl F3 N3 Ni, 0.222(C4 H10 O), 0.5(C1.302 H3.204 O0.351)'
_chemical_formula_sum            'C40.54 H46.83 Cl F3 N3 Ni O0.4'
_chemical_formula_weight         733.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2023-01-09 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.9031(13)
_cell_length_b                   26.3085(17)
_cell_length_c                   30.518(2)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.31
_cell_volume                     15177.0(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            87895
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.523
_diffrn_reflns_theta_min         1.485
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.0556 before and 0.0470 after correction.
The ratio of minimum to maximum transmission is 0.9461.
The λ/2 correction factor is not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             6180
_exptl_crystal_recrystallization_method
'The material was recrystallised from Et2O by slow evaporation'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         23172
_refine_ls_number_restraints     2076
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0413
_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)+(0.0484P)²+7.9846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16696
_reflns_number_total             23172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03758k2.cif
_cod_data_source_block           jl329
_cod_original_cell_volume        15177.2(18)
_cod_original_formula_sum        'C40.54 H46.83 Cl F3 N3 Ni O0.40'
_cod_database_code               7712236
_shelx_shelxl_version_number     2018/3
_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_max   0.879
_shelx_estimated_absorpt_t_min   0.782
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C80
 1.43 with sigma of 0.01
 C80-C79
 1.54 with sigma of 0.01
 F4A-C51 \\sim F4-C51 \\sim F6A-C51 \\sim F6-C51 \\sim F5A-C51 \\sim F5-C51
 with sigma of 0.01
 O1-C80 \\sim O1-C81
 with sigma of 0.01
 C79-C80 \\sim C82-C81
 with sigma of 0.01
 C81A-C82A \\sim C80-C79
 with sigma of 0.01
 C80-C81 \\sim C80A-C81A
 with sigma of 0.01
 C80A-C79A \\sim C81A-C82A
 with sigma of 0.01
 O1A-C80A \\sim O1A-C81A
 with sigma of 0.01
 C79A-O1A \\sim C82A-O1A
 with sigma of 0.01
 C79-O1 \\sim C79A-O1A
 with sigma of 0.01
 O1-C82 \\sim O1A-C82A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C82A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C80) \\sim Ueq, Uanis(C79A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C79A) = Uanis(C80)
Uanis(C81A) = Uanis(C82)
Uanis(C28) = Uanis(C28A)
Uanis(C35A) = Uanis(C35)
Uanis(C34) = Uanis(C34A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(O1)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(2)
 Sof(O1A)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C80A)=Sof(H80C)=
 Sof(H80D)=Sof(C81A)=Sof(H81C)=Sof(H81D)=FVAR(3)
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C83)=Sof(H83)=Sof(C28A)=Sof(C33A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=
 Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C34A)=Sof(H34A)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(4)
 Sof(C28)=Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(4)
 Fixed Sof: C82A(0.25) H82D(0.25) H82E(0.25) H82F(0.25)
6.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C34(H34), C37(H37), C61(H61), C64(H64), C73(H73),
 C76(H76), C83(H83), C34A(H34A)
6.b Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C81(H81A,H81B), C80A(H80C,H80D), C81A(H81C,H81D)
6.c Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C82A(H82D,H82E,H82F), C35A(H35D,H35E,H35F)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C30(H30), C31(H31), C32(H32), C41(H41),
  C42(H42), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
 C54(H54), C57(H57), C58(H58), C59(H59), C69(H69), C70(H70), C71(H71),
 C32A(H32A), C31A(H31A), C30A(H30A)
6.e Fitted hexagon refined as free rotating group:
 C28A(C33A,C32A,C31A,C30A,C29A)
6.f Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C36(H36A,H36B,H36C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C82(H82A,H82B,
 H82C), C79A(H79D,H79E,H79F), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C),
 C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C36A(H36D,H36E,H36F)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id WC801
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55397(2) 0.90725(2) 0.58758(2) 0.01766(5) Uani 1 1 d . U . . .
Cl1 Cl 0.64644(2) 0.93815(2) 0.62350(2) 0.02390(9) Uani 1 1 d . . . . .
F1 F 0.23167(7) 0.81810(6) 0.51417(4) 0.0486(3) Uani 1 1 d . U . . .
F2 F 0.21108(7) 0.89838(6) 0.51642(5) 0.0505(4) Uani 1 1 d . U . . .
F3 F 0.20679(6) 0.85396(5) 0.57546(4) 0.0393(3) Uani 1 1 d . U . . .
N1 N 0.60376(7) 0.80507(5) 0.56685(4) 0.0181(3) Uani 1 1 d . U . . .
N2 N 0.58718(8) 0.81419(5) 0.63638(4) 0.0187(3) Uani 1 1 d . U . . .
N3 N 0.52114(8) 0.97446(5) 0.56940(4) 0.0208(3) Uani 1 1 d . U . . .
C1 C 0.46451(9) 0.88528(6) 0.56706(5) 0.0206(3) Uani 1 1 d . U . . .
C2 C 0.43242(10) 0.83720(7) 0.56972(6) 0.0264(4) Uani 1 1 d . U . . .
H2 H 0.460112 0.808990 0.578841 0.032 Uiso 1 1 calc R U . . .
C3 C 0.36173(10) 0.82948(7) 0.55949(6) 0.0273(4) Uani 1 1 d . U . . .
H3 H 0.341747 0.796465 0.561894 0.033 Uiso 1 1 calc R U . . .
C4 C 0.32009(10) 0.87001(8) 0.54573(5) 0.0259(4) Uani 1 1 d . U . . .
C5 C 0.34960(10) 0.91810(7) 0.54181(5) 0.0254(4) Uani 1 1 d . U . . .
H5 H 0.321581 0.945820 0.531981 0.030 Uiso 1 1 calc R U . . .
C6 C 0.42074(10) 0.92551(7) 0.55241(5) 0.0213(3) Uani 1 1 d . U . . .
C7 C 0.45525(9) 0.97557(7) 0.55165(5) 0.0213(3) Uani 1 1 d . U . . .
C8 C 0.42661(11) 1.02055(7) 0.53544(6) 0.0270(4) Uani 1 1 d . U . . .
H8 H 0.380585 1.020614 0.522937 0.032 Uiso 1 1 calc R U . . .
C9 C 0.46523(11) 1.06518(7) 0.53756(6) 0.0299(4) Uani 1 1 d . U . . .
H9 H 0.446330 1.096033 0.526407 0.036 Uiso 1 1 calc R U . . .
C10 C 0.53201(12) 1.06397(7) 0.55627(6) 0.0296(4) Uani 1 1 d . U . . .
H10 H 0.559392 1.094133 0.558554 0.036 Uiso 1 1 calc R U . . .
C11 C 0.55816(11) 1.01823(7) 0.57155(6) 0.0253(4) Uani 1 1 d . U . . .
H11 H 0.604150 1.017576 0.584092 0.030 Uiso 1 1 calc R U . . .
C12 C 0.24308(11) 0.86064(9) 0.53782(6) 0.0320(4) Uani 1 1 d . U . . .
C13 C 0.58360(9) 0.84010(6) 0.59757(5) 0.0180(3) Uani 1 1 d . U . . .
C14 C 0.61884(9) 0.75848(6) 0.58642(5) 0.0204(3) Uani 1 1 d . U . . .
H14 H 0.633965 0.728462 0.571878 0.024 Uiso 1 1 calc R U . . .
C15 C 0.60804(9) 0.76387(6) 0.62961(6) 0.0215(3) Uani 1 1 d . U . . .
H15 H 0.613525 0.738378 0.651397 0.026 Uiso 1 1 calc R U . . .
C16 C 0.61665(9) 0.81505(6) 0.52066(5) 0.0193(3) Uani 1 1 d . U . . .
C17 C 0.57477(9) 0.79111(7) 0.48902(6) 0.0219(3) Uani 1 1 d . U . . .
C18 C 0.58961(10) 0.80145(7) 0.44498(6) 0.0269(4) Uani 1 1 d . U . . .
H18 H 0.561694 0.785990 0.422791 0.032 Uiso 1 1 calc R U . . .
C19 C 0.64401(11) 0.83368(8) 0.43313(6) 0.0299(4) Uani 1 1 d . U . . .
H19 H 0.651943 0.841259 0.403091 0.036 Uiso 1 1 calc R U . . .
C20 C 0.68707(10) 0.85498(7) 0.46498(6) 0.0266(4) Uani 1 1 d . U . . .
H20 H 0.725270 0.876242 0.456412 0.032 Uiso 1 1 calc R U . . .
C21 C 0.67525(9) 0.84571(6) 0.50949(6) 0.0214(3) Uani 1 1 d . U . . .
C22 C 0.51721(9) 0.75289(7) 0.49988(6) 0.0253(4) Uani 1 1 d . U . . .
H22 H 0.507022 0.755210 0.531972 0.030 Uiso 1 1 calc R U . . .
C23 C 0.44871(10) 0.76430(9) 0.47497(6) 0.0346(5) Uani 1 1 d . U . . .
H23A H 0.435694 0.800003 0.479293 0.052 Uiso 1 1 calc R U . . .
H23B H 0.410751 0.742399 0.486012 0.052 Uiso 1 1 calc R U . . .
H23C H 0.455854 0.757787 0.443664 0.052 Uiso 1 1 calc R U . . .
C24 C 0.54254(12) 0.69862(8) 0.48986(7) 0.0339(4) Uani 1 1 d . U . . .
H24A H 0.553124 0.695583 0.458535 0.051 Uiso 1 1 calc R U . . .
H24B H 0.505357 0.674331 0.497762 0.051 Uiso 1 1 calc R U . . .
H24C H 0.585298 0.691322 0.506900 0.051 Uiso 1 1 calc R U . . .
C25 C 0.72871(10) 0.86345(7) 0.54354(6) 0.0249(4) Uani 1 1 d . U . . .
H25 H 0.703209 0.867677 0.572019 0.030 Uiso 1 1 calc R U . . .
C26 C 0.76368(12) 0.91418(8) 0.53225(8) 0.0378(5) Uani 1 1 d . U . . .
H26A H 0.793199 0.910061 0.506089 0.057 Uiso 1 1 calc R U . . .
H26B H 0.793169 0.925286 0.556858 0.057 Uiso 1 1 calc R U . . .
H26C H 0.727072 0.939719 0.526546 0.057 Uiso 1 1 calc R U . . .
C27 C 0.78407(12) 0.82167(9) 0.54947(8) 0.0432(5) Uani 1 1 d . U . . .
H27A H 0.760603 0.790009 0.558126 0.065 Uiso 1 1 calc R U . . .
H27B H 0.817739 0.831790 0.572271 0.065 Uiso 1 1 calc R U . . .
H27C H 0.809350 0.816423 0.521800 0.065 Uiso 1 1 calc R U . . .
C28 C 0.5890(2) 0.8382(2) 0.68041(15) 0.0197(6) Uani 0.771(8) 1 d . U P A 1
C29 C 0.6557(2) 0.8449(2) 0.69984(17) 0.0206(8) Uani 0.771(8) 1 d . U P A 1
C30 C 0.6569(3) 0.86930(18) 0.74109(15) 0.0267(8) Uani 0.771(8) 1 d . U P A 1
H30 H 0.700726 0.873885 0.755772 0.032 Uiso 0.771(8) 1 calc R U P A 1
C31 C 0.5957(3) 0.88649(18) 0.76025(14) 0.0316(9) Uani 0.771(8) 1 d . U P A 1
H31 H 0.598051 0.904625 0.787132 0.038 Uiso 0.771(8) 1 calc R U P A 1
C32 C 0.5308(3) 0.8777(2) 0.74083(14) 0.0280(8) Uani 0.771(8) 1 d . U P A 1
H32 H 0.489081 0.889392 0.755009 0.034 Uiso 0.771(8) 1 calc R U P A 1
C33 C 0.5248(2) 0.8520(2) 0.70077(19) 0.0241(7) Uani 0.771(8) 1 d . U P A 1
C34 C 0.7250(3) 0.8269(3) 0.6797(2) 0.0219(8) Uani 0.771(8) 1 d . U P A 1
H34 H 0.716035 0.818312 0.648228 0.026 Uiso 0.771(8) 1 calc R U P A 1
C35 C 0.7814(12) 0.8683(12) 0.6813(11) 0.0343(19) Uani 0.771(8) 1 d . U P A 1
H35A H 0.825181 0.855589 0.668061 0.051 Uiso 0.771(8) 1 calc R U P A 1
H35B H 0.764891 0.898141 0.664953 0.051 Uiso 0.771(8) 1 calc R U P A 1
H35C H 0.790275 0.877835 0.711816 0.051 Uiso 0.771(8) 1 calc R U P A 1
C36 C 0.7509(6) 0.7782(4) 0.7033(5) 0.0303(15) Uani 0.771(8) 1 d . U P A 1
H36A H 0.795676 0.766960 0.690299 0.045 Uiso 0.771(8) 1 calc R U P A 1
H36B H 0.715393 0.751309 0.700042 0.045 Uiso 0.771(8) 1 calc R U P A 1
H36C H 0.758026 0.785462 0.734475 0.045 Uiso 0.771(8) 1 calc R U P A 1
C37 C 0.4532(3) 0.8392(2) 0.6809(2) 0.0265(10) Uani 0.771(8) 1 d . U P A 1
H37 H 0.453266 0.851308 0.649872 0.032 Uiso 0.771(8) 1 calc R U P A 1
Ni2 Ni 0.68471(2) 0.64746(2) 0.75366(2) 0.01770(5) Uani 1 1 d . U . . .
Cl2 Cl 0.60414(2) 0.65444(2) 0.70102(2) 0.02411(9) Uani 1 1 d . . . . .
F4 F 0.9347(6) 0.6270(3) 0.9183(4) 0.101(4) Uani 0.374(10) 1 d D U P B 1
F4A F 0.8936(4) 0.6271(2) 0.93439(17) 0.095(2) Uani 0.626(10) 1 d D U P B 2
F5 F 0.8724(4) 0.6857(5) 0.9412(2) 0.089(4) Uani 0.374(10) 1 d D U P B 1
F5A F 0.8890(4) 0.70573(18) 0.9311(2) 0.084(2) Uani 0.626(10) 1 d D U P B 2
F6 F 0.9519(7) 0.7002(5) 0.8998(3) 0.115(4) Uani 0.374(10) 1 d D U P B 1
F6A F 0.96591(16) 0.6666(4) 0.89573(14) 0.098(2) Uani 0.626(10) 1 d D U P B 2
N4 N 0.71244(8) 0.53934(5) 0.74630(4) 0.0207(3) Uani 1 1 d . U . . .
N5 N 0.77141(8) 0.58095(5) 0.69749(4) 0.0192(3) Uani 1 1 d . U . . .
N6 N 0.64811(8) 0.70622(5) 0.78599(4) 0.0192(3) Uani 1 1 d . U . . .
C40 C 0.75626(9) 0.64769(7) 0.79750(5) 0.0207(3) Uani 1 1 d . U . . .
C41 C 0.81646(10) 0.61711(8) 0.80279(6) 0.0284(4) Uani 1 1 d . U . . .
H41 H 0.825570 0.591037 0.782010 0.034 Uiso 1 1 calc R U . . .
C42 C 0.86323(11) 0.62376(9) 0.83750(6) 0.0339(5) Uani 1 1 d . U . . .
H42 H 0.903712 0.602540 0.839875 0.041 Uiso 1 1 calc R U . . .
C43 C 0.85116(10) 0.66131(8) 0.86882(6) 0.0280(4) Uani 1 1 d . U . . .
C44 C 0.79332(10) 0.69297(7) 0.86452(6) 0.0253(4) Uani 1 1 d . U . . .
H44 H 0.784991 0.718991 0.885484 0.030 Uiso 1 1 calc R U . . .
C45 C 0.74711(9) 0.68659(6) 0.82923(5) 0.0211(3) Uani 1 1 d . U . . .
C46 C 0.68595(10) 0.71935(6) 0.82222(5) 0.0218(3) Uani 1 1 d . U . . .
C47 C 0.66543(12) 0.75990(7) 0.84874(6) 0.0348(5) Uani 1 1 d . U . . .
H47 H 0.693094 0.769029 0.873512 0.042 Uiso 1 1 calc R U . . .
C48 C 0.60475(14) 0.78671(8) 0.83884(7) 0.0421(6) Uani 1 1 d . U . . .
H48 H 0.590086 0.814326 0.856720 0.051 Uiso 1 1 calc R U . . .
C49 C 0.56569(12) 0.77276(7) 0.80256(6) 0.0322(4) Uani 1 1 d . U . . .
H49 H 0.523279 0.790277 0.795407 0.039 Uiso 1 1 calc R U . . .
C50 C 0.58914(10) 0.73294(7) 0.77674(6) 0.0244(4) Uani 1 1 d . U . . .
H50 H 0.562567 0.724058 0.751456 0.029 Uiso 1 1 calc R U . . .
C51 C 0.90064(11) 0.66650(9) 0.90679(7) 0.0372(5) Uani 1 1 d D U . . .
C52 C 0.72213(9) 0.58718(6) 0.72999(5) 0.0198(3) Uani 1 1 d . U . . .
C53 C 0.75668(10) 0.50456(7) 0.72530(5) 0.0237(4) Uani 1 1 d . U . . .
H53 H 0.760170 0.469228 0.731348 0.028 Uiso 1 1 calc R U . . .
C54 C 0.79342(10) 0.53044(7) 0.69492(5) 0.0222(3) Uani 1 1 d . U . . .
H54 H 0.827795 0.516927 0.675434 0.027 Uiso 1 1 calc R U . . .
C55 C 0.65449(10) 0.52341(6) 0.77479(5) 0.0243(4) Uani 1 1 d . U . . .
C56 C 0.66833(12) 0.51074(7) 0.81870(6) 0.0306(4) Uani 1 1 d . U . . .
C57 C 0.61045(13) 0.49491(8) 0.84409(7) 0.0393(5) Uani 1 1 d . U . . .
H57 H 0.617875 0.487089 0.874132 0.047 Uiso 1 1 calc R U . . .
C58 C 0.54361(13) 0.49032(8) 0.82711(7) 0.0400(5) Uani 1 1 d . U . . .
H58 H 0.505556 0.479759 0.845292 0.048 Uiso 1 1 calc R U . . .
C59 C 0.53183(12) 0.50120(7) 0.78323(7) 0.0332(4) Uani 1 1 d . U . . .
H59 H 0.485615 0.497591 0.771400 0.040 Uiso 1 1 calc R U . . .
C60 C 0.58717(11) 0.51740(7) 0.75616(6) 0.0261(4) Uani 1 1 d . U . . .
C61 C 0.74165(13) 0.50989(8) 0.83843(6) 0.0360(5) Uani 1 1 d . U . . .
H61 H 0.774807 0.526346 0.817198 0.043 Uiso 1 1 calc R U . . .
C62 C 0.74476(15) 0.53992(10) 0.88181(6) 0.0466(6) Uani 1 1 d . U . . .
H62A H 0.727443 0.574572 0.876933 0.070 Uiso 1 1 calc R U . . .
H62B H 0.793742 0.541192 0.892276 0.070 Uiso 1 1 calc R U . . .
H62C H 0.715084 0.523069 0.903766 0.070 Uiso 1 1 calc R U . . .
C63 C 0.76642(15) 0.45464(9) 0.84567(7) 0.0476(6) Uani 1 1 d . U . . .
H63A H 0.735563 0.438107 0.867180 0.071 Uiso 1 1 calc R U . . .
H63B H 0.815198 0.454665 0.856548 0.071 Uiso 1 1 calc R U . . .
H63C H 0.764235 0.436049 0.817873 0.071 Uiso 1 1 calc R U . . .
C64 C 0.57393(10) 0.52456(7) 0.70742(6) 0.0260(4) Uani 1 1 d . U . . .
H64 H 0.606985 0.551608 0.696899 0.031 Uiso 1 1 calc R U . . .
C65 C 0.59128(11) 0.47583(7) 0.68207(7) 0.0320(4) Uani 1 1 d . U . . .
H65A H 0.640317 0.465866 0.687973 0.048 Uiso 1 1 calc R U . . .
H65B H 0.585263 0.481899 0.650612 0.048 Uiso 1 1 calc R U . . .
H65C H 0.559346 0.448563 0.691432 0.048 Uiso 1 1 calc R U . . .
C66 C 0.49895(12) 0.54181(9) 0.69661(7) 0.0387(5) Uani 1 1 d . U . . .
H66A H 0.465646 0.514282 0.703125 0.058 Uiso 1 1 calc R U . . .
H66B H 0.495973 0.550541 0.665444 0.058 Uiso 1 1 calc R U . . .
H66C H 0.487034 0.571694 0.714296 0.058 Uiso 1 1 calc R U . . .
C67 C 0.78938(9) 0.61791(6) 0.66363(5) 0.0213(3) Uani 1 1 d . U . . .
C68 C 0.74535(10) 0.62001(7) 0.62626(6) 0.0232(3) Uani 1 1 d . U . . .
C69 C 0.76212(11) 0.65615(8) 0.59437(6) 0.0304(4) Uani 1 1 d . U . . .
H69 H 0.733207 0.659038 0.569030 0.037 Uiso 1 1 calc R U . . .
C70 C 0.81995(11) 0.68776(8) 0.59901(7) 0.0363(5) Uani 1 1 d . U . . .
H70 H 0.829192 0.713148 0.577624 0.044 Uiso 1 1 calc R U . . .
C71 C 0.86432(11) 0.68261(8) 0.63458(7) 0.0342(4) Uani 1 1 d . U . . .
H71 H 0.904932 0.703731 0.636747 0.041 Uiso 1 1 calc R U . . .
C72 C 0.85090(10) 0.64698(7) 0.66754(6) 0.0260(4) Uani 1 1 d . U . . .
C73 C 0.68615(10) 0.58254(7) 0.61767(5) 0.0252(4) Uani 1 1 d . U . . .
H73 H 0.670447 0.568550 0.646545 0.030 Uiso 1 1 calc R U . . .
C74 C 0.62134(11) 0.60591(8) 0.59508(6) 0.0318(4) Uani 1 1 d . U . . .
H74A H 0.605364 0.635647 0.611698 0.048 Uiso 1 1 calc R U . . .
H74B H 0.583210 0.580710 0.593847 0.048 Uiso 1 1 calc R U . . .
H74C H 0.634042 0.616302 0.565263 0.048 Uiso 1 1 calc R U . . .
C75 C 0.71380(12) 0.53791(8) 0.58981(6) 0.0347(5) Uani 1 1 d . U . . .
H75A H 0.732540 0.550930 0.562056 0.052 Uiso 1 1 calc R U . . .
H75B H 0.674996 0.514191 0.583880 0.052 Uiso 1 1 calc R U . . .
H75C H 0.751448 0.520241 0.605791 0.052 Uiso 1 1 calc R U . . .
C76 C 0.90462(10) 0.64020(7) 0.70417(7) 0.0283(4) Uani 1 1 d . U . . .
H76 H 0.888643 0.611259 0.722967 0.034 Uiso 1 1 calc R U . . .
C77 C 0.90906(11) 0.68770(8) 0.73296(7) 0.0349(4) Uani 1 1 d . U . . .
H77A H 0.941941 0.681533 0.757211 0.052 Uiso 1 1 calc R U . . .
H77B H 0.862083 0.695589 0.744709 0.052 Uiso 1 1 calc R U . . .
H77C H 0.926019 0.716405 0.715392 0.052 Uiso 1 1 calc R U . . .
C78 C 0.97775(11) 0.62675(8) 0.68546(7) 0.0349(4) Uani 1 1 d . U . . .
H78A H 0.995399 0.655228 0.667888 0.052 Uiso 1 1 calc R U . . .
H78B H 0.973830 0.596415 0.666978 0.052 Uiso 1 1 calc R U . . .
H78C H 1.010657 0.620013 0.709588 0.052 Uiso 1 1 calc R U . . .
O1 O 1.0071(3) 0.9059(3) 0.5982(3) 0.078(2) Uani 0.445(6) 1 d D U P C 1
C79 C 0.9481(4) 0.8346(3) 0.6271(2) 0.078(2) Uani 0.445(6) 1 d D U P C 1
H79A H 0.984230 0.810650 0.616844 0.117 Uiso 0.445(6) 1 calc R U P C 1
H79B H 0.902612 0.816935 0.629678 0.117 Uiso 0.445(6) 1 calc R U P C 1
H79C H 0.961859 0.848140 0.655745 0.117 Uiso 0.445(6) 1 calc R U P C 1
C80 C 0.9410(4) 0.8789(4) 0.5938(3) 0.0659(17) Uani 0.445(6) 1 d D U P C 1
H80A H 0.934905 0.865881 0.563579 0.079 Uiso 0.445(6) 1 calc R U P C 1
H80B H 0.900459 0.901080 0.601193 0.079 Uiso 0.445(6) 1 calc R U P C 1
C81 C 1.0065(11) 0.9430(7) 0.5614(5) 0.123(5) Uani 0.445(6) 1 d D U P C 1
H81A H 0.961558 0.962243 0.560307 0.148 Uiso 0.445(6) 1 calc R U P C 1
H81B H 1.014650 0.926112 0.532895 0.148 Uiso 0.445(6) 1 calc R U P C 1
C82 C 1.0693(13) 0.9776(10) 0.5742(7) 0.128(4) Uani 0.445(6) 1 d D U P C 1
H82A H 1.073602 1.005292 0.552884 0.193 Uiso 0.445(6) 1 calc R U P C 1
H82B H 1.113068 0.957615 0.574402 0.193 Uiso 0.445(6) 1 calc R U P C 1
H82C H 1.061126 0.991859 0.603441 0.193 Uiso 0.445(6) 1 calc R U P C 1
O1A O 1.0095(6) 0.9530(5) 0.5708(3) 0.082(3) Uani 0.351(7) 1 d D U P D -2
C79A C 0.9614(6) 0.8809(5) 0.6025(5) 0.0659(17) Uani 0.351(7) 1 d D U P D -2
H79D H 0.964327 0.852372 0.581938 0.099 Uiso 0.351(7) 1 calc R U P D -2
H79E H 0.920097 0.901859 0.595329 0.099 Uiso 0.351(7) 1 calc R U P D -2
H79F H 0.956643 0.867825 0.632432 0.099 Uiso 0.351(7) 1 calc R U P D -2
C80A C 1.0297(8) 0.9137(7) 0.5990(7) 0.108(5) Uani 0.351(7) 1 d D U P D -2
H80C H 1.043888 0.927109 0.628049 0.130 Uiso 0.351(7) 1 calc R U P D -2
H80D H 1.069357 0.893807 0.586573 0.130 Uiso 0.351(7) 1 calc R U P D -2
C81A C 1.0663(16) 0.9839(14) 0.5585(10) 0.128(4) Uani 0.351(7) 1 d D U P D -2
H81C H 1.109553 0.963379 0.553646 0.154 Uiso 0.351(7) 1 calc R U P D -2
H81D H 1.076181 1.009863 0.581146 0.154 Uiso 0.351(7) 1 calc R U P D -2
C82A C 1.0411(14) 1.0089(9) 0.5153(7) 0.192(11) Uani 0.25 1 d D U P D -2
H82D H 1.078161 1.031502 0.504173 0.289 Uiso 0.25 1 calc R U P D -2
H82E H 1.031149 0.982431 0.493572 0.289 Uiso 0.25 1 calc R U P D -2
H82F H 0.998014 1.028585 0.520877 0.289 Uiso 0.25 1 calc R U P D -2
C39 C 0.44113(18) 0.78156(13) 0.68049(15) 0.0345(8) Uani 0.771(8) 1 d . U P A 1
H39A H 0.479467 0.765038 0.664223 0.052 Uiso 0.771(8) 1 calc R U P A 1
H39B H 0.395807 0.774039 0.666308 0.052 Uiso 0.771(8) 1 calc R U P A 1
H39C H 0.440423 0.768757 0.710640 0.052 Uiso 0.771(8) 1 calc R U P A 1
C38 C 0.39040(17) 0.86400(11) 0.70419(14) 0.0386(9) Uani 0.771(8) 1 d . U P A 1
H38A H 0.386232 0.850155 0.733890 0.058 Uiso 0.771(8) 1 calc R U P A 1
H38B H 0.346911 0.856898 0.687816 0.058 Uiso 0.771(8) 1 calc R U P A 1
H38C H 0.397806 0.900820 0.705770 0.058 Uiso 0.771(8) 1 calc R U P A 1
C38A C 0.3823(6) 0.8646(4) 0.6746(5) 0.044(3) Uani 0.229(8) 1 d . U P A 2
H38D H 0.339267 0.846395 0.665844 0.066 Uiso 0.229(8) 1 calc R U P A 2
H38E H 0.391730 0.891978 0.653609 0.066 Uiso 0.229(8) 1 calc R U P A 2
H38F H 0.375805 0.879011 0.703884 0.066 Uiso 0.229(8) 1 calc R U P A 2
C39A C 0.4248(8) 0.7793(4) 0.7000(5) 0.039(3) Uani 0.229(8) 1 d . U P A 2
H39D H 0.414903 0.787862 0.730629 0.059 Uiso 0.229(8) 1 calc R U P A 2
H39E H 0.463771 0.754775 0.698691 0.059 Uiso 0.229(8) 1 calc R U P A 2
H39F H 0.382452 0.764326 0.686651 0.059 Uiso 0.229(8) 1 calc R U P A 2
C83 C 0.4453(12) 0.8273(7) 0.6751(7) 0.025(3) Uani 0.229(8) 1 d . U P A 2
H83 H 0.455472 0.817381 0.644072 0.030 Uiso 0.229(8) 1 calc R U P A 2
C28A C 0.5776(8) 0.8353(8) 0.6768(5) 0.0197(6) Uani 0.229(8) 1 d G U P A 2
C33A C 0.5124(7) 0.8488(8) 0.6943(5) 0.022(3) Uani 0.229(8) 1 d G U P A 2
C32A C 0.5091(5) 0.8754(6) 0.7336(5) 0.024(3) Uani 0.229(8) 1 d G U P A 2
H32A H 0.464512 0.884717 0.745508 0.029 Uiso 0.229(8) 1 calc R U P A 2
C31A C 0.5710(6) 0.8885(6) 0.7554(4) 0.027(3) Uani 0.229(8) 1 d G U P A 2
H31A H 0.568779 0.906674 0.782247 0.033 Uiso 0.229(8) 1 calc R U P A 2
C30A C 0.6363(5) 0.8749(6) 0.7379(5) 0.022(2) Uani 0.229(8) 1 d G U P A 2
H30A H 0.678591 0.883849 0.752827 0.026 Uiso 0.229(8) 1 calc R U P A 2
C29A C 0.6396(6) 0.8483(7) 0.6986(5) 0.021(2) Uani 0.229(8) 1 d G U P A 2
C35A C 0.775(4) 0.870(4) 0.683(4) 0.0343(19) Uani 0.229(8) 1 d . U P A 2
H35D H 0.760722 0.902665 0.669815 0.051 Uiso 0.229(8) 1 calc R U P A 2
H35E H 0.790330 0.876522 0.713468 0.051 Uiso 0.229(8) 1 calc R U P A 2
H35F H 0.814895 0.856080 0.666482 0.051 Uiso 0.229(8) 1 calc R U P A 2
C34A C 0.7110(11) 0.8319(10) 0.6827(9) 0.0219(8) Uani 0.229(8) 1 d . U P A 2
H34A H 0.704041 0.822825 0.651201 0.026 Uiso 0.229(8) 1 calc R U P A 2
C36A C 0.739(2) 0.7850(14) 0.7035(16) 0.030(4) Uani 0.229(8) 1 d . U P A 2
H36D H 0.747920 0.791402 0.734694 0.045 Uiso 0.229(8) 1 calc R U P A 2
H36E H 0.783524 0.775274 0.689195 0.045 Uiso 0.229(8) 1 calc R U P A 2
H36F H 0.704617 0.757482 0.700410 0.045 Uiso 0.229(8) 1 calc R U 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'
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'
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
N3 Ni1 Cl1 93.38(5) . . ?
C1 Ni1 Cl1 168.30(5) . . ?
C1 Ni1 N3 84.18(7) . . ?
C13 Ni1 Cl1 91.69(5) . . ?
C13 Ni1 N3 172.65(6) . . ?
C13 Ni1 C1 91.89(7) . . ?
C13 N1 C14 110.83(13) . . ?
C13 N1 C16 126.09(13) . . ?
C14 N1 C16 122.69(13) . . ?
C13 N2 C15 110.99(14) . . ?
C13 N2 C28 124.9(3) . . ?
C15 N2 C28 122.0(3) . . ?
C28A N2 C13 125.0(10) . . ?
C28A N2 C15 123.8(10) . . ?
C7 N3 Ni1 115.08(11) . . ?
C11 N3 Ni1 126.42(13) . . ?
C11 N3 C7 118.46(15) . . ?
C2 C1 Ni1 129.87(14) . . ?
C2 C1 C6 116.03(16) . . ?
C6 C1 Ni1 113.47(13) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.32(18) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.07(18) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C12 118.24(18) . . ?
C5 C4 C3 119.84(17) . . ?
C5 C4 C12 121.84(18) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.62(17) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 114.55(16) . . ?
C5 C6 C1 122.11(17) . . ?
C5 C6 C7 123.27(16) . . ?
N3 C7 C6 112.40(15) . . ?
N3 C7 C8 121.10(17) . . ?
C8 C7 C6 126.49(17) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.95(19) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.71(17) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.00(18) . . ?
C11 C10 H10 120.5 . . ?
N3 C11 C10 122.77(19) . . ?
N3 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
F1 C12 F3 105.43(17) . . ?
F1 C12 C4 112.25(17) . . ?
F2 C12 F1 106.45(16) . . ?
F2 C12 F3 106.45(17) . . ?
F2 C12 C4 113.44(17) . . ?
F3 C12 C4 112.25(15) . . ?
N1 C13 Ni1 127.23(12) . . ?
N2 C13 Ni1 128.60(12) . . ?
N2 C13 N1 104.11(13) . . ?
N1 C14 H14 126.4 . . ?
C15 C14 N1 107.29(14) . . ?
C15 C14 H14 126.4 . . ?
N2 C15 H15 126.6 . . ?
C14 C15 N2 106.77(14) . . ?
C14 C15 H15 126.6 . . ?
C17 C16 N1 119.54(15) . . ?
C17 C16 C21 122.31(15) . . ?
C21 C16 N1 117.95(15) . . ?
C16 C17 C18 117.52(16) . . ?
C16 C17 C22 123.59(15) . . ?
C18 C17 C22 118.81(16) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.33(18) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.12(17) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.13(17) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.05(15) . . ?
C20 C21 C16 117.36(16) . . ?
C20 C21 C25 120.24(16) . . ?
C17 C22 H22 108.1 . . ?
C17 C22 C23 111.59(16) . . ?
C17 C22 C24 110.41(15) . . ?
C23 C22 H22 108.1 . . ?
C23 C22 C24 110.29(16) . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.9 . . ?
C21 C25 C26 113.61(16) . . ?
C21 C25 C27 108.34(15) . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C27 C25 C26 111.01(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 117.1(3) . . ?
C29 C28 C33 123.6(3) . . ?
C33 C28 N2 119.2(3) . . ?
C28 C29 C30 116.6(3) . . ?
C28 C29 C34 124.3(4) . . ?
C30 C29 C34 119.1(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C28 C33 C37 122.3(4) . . ?
C32 C33 C28 116.1(3) . . ?
C32 C33 C37 121.7(4) . . ?
C29 C34 H34 108.2 . . ?
C29 C34 C35 111.5(11) . . ?
C29 C34 C36 109.8(6) . . ?
C35 C34 H34 108.2 . . ?
C35 C34 C36 110.8(14) . . ?
C36 C34 H34 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 107.8 . . ?
C33 C37 C39 110.7(5) . . ?
C33 C37 C38 114.4(4) . . ?
C39 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C38 C37 C39 108.1(4) . . ?
N6 Ni2 Cl2 93.26(4) . . ?
C40 Ni2 Cl2 174.74(5) . . ?
C40 Ni2 N6 83.94(7) . . ?
C52 Ni2 Cl2 92.85(5) . . ?
C52 Ni2 N6 172.37(6) . . ?
C52 Ni2 C40 90.31(7) . . ?
C52 N4 C53 110.87(14) . . ?
C52 N4 C55 125.61(14) . . ?
C53 N4 C55 122.35(14) . . ?
C52 N5 C54 110.93(14) . . ?
C52 N5 C67 126.25(14) . . ?
C54 N5 C67 121.72(14) . . ?
C46 N6 Ni2 115.05(11) . . ?
C50 N6 Ni2 126.72(12) . . ?
C50 N6 C46 118.19(15) . . ?
C41 C40 Ni2 130.98(13) . . ?
C41 C40 C45 115.71(16) . . ?
C45 C40 Ni2 113.29(13) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.08(17) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.50(18) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C51 119.59(18) . . ?
C44 C43 C42 119.50(17) . . ?
C44 C43 C51 120.91(17) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.72(17) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C46 115.02(15) . . ?
C44 C45 C40 122.44(16) . . ?
C44 C45 C46 122.55(16) . . ?
N6 C46 C45 112.69(14) . . ?
N6 C46 C47 121.30(17) . . ?
C47 C46 C45 126.01(16) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.68(18) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 118.97(18) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.10(19) . . ?
C50 C49 H49 120.4 . . ?
N6 C50 C49 122.73(17) . . ?
N6 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
F4 C51 F5 107.8(6) . . ?
F4 C51 F6 102.7(6) . . ?
F4 C51 C43 117.2(4) . . ?
F4A C51 C43 110.7(2) . . ?
F5 C51 F6 99.9(6) . . ?
F5 C51 C43 114.2(4) . . ?
F5A C51 F4A 103.8(3) . . ?
F5A C51 C43 114.3(3) . . ?
F6 C51 C43 113.1(4) . . ?
F6A C51 F4A 105.2(4) . . ?
F6A C51 F5A 108.4(4) . . ?
F6A C51 C43 113.5(2) . . ?
N4 C52 Ni2 125.90(12) . . ?
N4 C52 N5 104.18(14) . . ?
N5 C52 Ni2 129.37(12) . . ?
N4 C53 H53 126.4 . . ?
C54 C53 N4 107.12(15) . . ?
C54 C53 H53 126.4 . . ?
N5 C54 H54 126.6 . . ?
C53 C54 N5 106.85(15) . . ?
C53 C54 H54 126.6 . . ?
C56 C55 N4 119.75(18) . . ?
C60 C55 N4 118.14(15) . . ?
C60 C55 C56 121.91(17) . . ?
C55 C56 C61 123.65(18) . . ?
C57 C56 C55 116.8(2) . . ?
C57 C56 C61 119.37(18) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122.39(19) . . ?
C58 C57 H57 118.8 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.6(2) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(2) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 C64 122.14(16) . . ?
C59 C60 C55 118.25(18) . . ?
C59 C60 C64 119.49(19) . . ?
C56 C61 H61 108.1 . . ?
C56 C61 C62 111.67(18) . . ?
C56 C61 C63 110.4(2) . . ?
C62 C61 H61 108.1 . . ?
C62 C61 C63 110.36(17) . . ?
C63 C61 H61 108.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64 107.4 . . ?
C60 C64 C65 110.80(15) . . ?
C60 C64 C66 113.69(16) . . ?
C65 C64 H64 107.4 . . ?
C66 C64 H64 107.4 . . ?
C66 C64 C65 109.80(17) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N5 117.42(16) . . ?
C72 C67 N5 119.88(15) . . ?
C72 C67 C68 122.54(16) . . ?
C67 C68 C73 123.34(15) . . ?
C69 C68 C67 117.08(17) . . ?
C69 C68 C73 119.35(16) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.20(19) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.21(18) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.47(19) . . ?
C72 C71 H71 119.3 . . ?
C67 C72 C71 117.17(18) . . ?
C67 C72 C76 123.68(16) . . ?
C71 C72 C76 119.09(18) . . ?
C68 C73 H73 107.8 . . ?
C68 C73 C74 114.02(16) . . ?
C68 C73 C75 109.93(16) . . ?
C74 C73 H73 107.8 . . ?
C74 C73 C75 109.16(15) . . ?
C75 C73 H73 107.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C76 H76 108.0 . . ?
C72 C76 C77 111.29(16) . . ?
C72 C76 C78 110.76(16) . . ?
C77 C76 H76 108.0 . . ?
C77 C76 C78 110.61(17) . . ?
C78 C76 H76 108.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 O1 C81 104.3(8) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
O1 C80 C79 103.6(5) . . ?
O1 C80 H80A 111.0 . . ?
O1 C80 H80B 111.0 . . ?
C79 C80 H80A 111.0 . . ?
C79 C80 H80B 111.0 . . ?
H80A C80 H80B 109.0 . . ?
O1 C81 H81A 111.6 . . ?
O1 C81 H81B 111.6 . . ?
O1 C81 C82 101.0(8) . . ?
H81A C81 H81B 109.4 . . ?
C82 C81 H81A 111.6 . . ?
C82 C81 H81B 111.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81A O1A C80A 112.7(14) . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C80A C79A H79D 109.5 . . ?
C80A C79A H79E 109.5 . . ?
C80A C79A H79F 109.5 . . ?
O1A C80A C79A 103.0(9) . . ?
O1A C80A H80C 111.2 . . ?
O1A C80A H80D 111.2 . . ?
C79A C80A H80C 111.2 . . ?
C79A C80A H80D 111.2 . . ?
H80C C80A H80D 109.1 . . ?
O1A C81A H81C 111.0 . . ?
O1A C81A H81D 111.0 . . ?
O1A C81A C82A 103.9(10) . . ?
H81C C81A H81D 109.0 . . ?
C82A C81A H81C 111.0 . . ?
C82A C81A H81D 111.0 . . ?
C81A C82A H82D 109.5 . . ?
C81A C82A H82E 109.5 . . ?
C81A C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C83 C38A H38D 109.5 . . ?
C83 C38A H38E 109.5 . . ?
C83 C38A H38F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C83 C39A H39D 109.5 . . ?
C83 C39A H39E 109.5 . . ?
C83 C39A H39F 109.5 . . ?
C38A C83 H83 107.7 . . ?
C39A C83 C38A 109.6(16) . . ?
C39A C83 H83 107.7 . . ?
C33A C83 C38A 114.5(13) . . ?
C33A C83 C39A 109.4(16) . . ?
C33A C83 H83 107.7 . . ?
N2 C28A C33A 124.7(10) . . ?
N2 C28A C29A 115.0(10) . . ?
C33A C28A C29A 120.0 . . ?
C28A C33A C83 120.0(12) . . ?
C28A C33A C32A 120.0 . . ?
C32A C33A C83 119.1(12) . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C28A C29A C34A 122.2(14) . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A C34A 117.7(14) . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
C29A C34A C35A 120(4) . . ?
C29A C34A H34A 105.1 . . ?
C35A C34A H34A 105.1 . . ?
C36A C34A C29A 115(2) . . ?
C36A C34A C35A 105(5) . . ?
C36A C34A H34A 105.1 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.2176(5) . ?
Ni1 N3 1.9543(14) . ?
Ni1 C1 1.8937(18) . ?
Ni1 C13 1.8782(16) . ?
F1 C12 1.349(3) . ?
F2 C12 1.334(2) . ?
F3 C12 1.350(2) . ?
N1 C13 1.369(2) . ?
N1 C14 1.393(2) . ?
N1 C16 1.454(2) . ?
N2 C13 1.368(2) . ?
N2 C15 1.397(2) . ?
N2 C28 1.485(4) . ?
N2 C28A 1.364(11) . ?
N3 C7 1.359(2) . ?
N3 C11 1.349(2) . ?
C1 C2 1.405(2) . ?
C1 C6 1.416(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 C5 1.388(3) . ?
C4 C12 1.496(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C6 C7 1.470(2) . ?
C7 C8 1.392(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(2) . ?
C11 H11 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.341(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(2) . ?
C16 C21 1.412(2) . ?
C17 C18 1.400(2) . ?
C17 C22 1.518(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(2) . ?
C21 C25 1.523(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.531(3) . ?
C22 C24 1.537(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.529(3) . ?
C25 C27 1.528(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.404(4) . ?
C28 C33 1.410(4) . ?
C29 C30 1.414(4) . ?
C29 C34 1.523(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(5) . ?
C33 C37 1.520(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.52(3) . ?
C34 C36 1.551(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C39 1.534(5) . ?
C37 C38 1.529(7) . ?
Ni2 Cl2 2.2214(5) . ?
Ni2 N6 1.9601(14) . ?
Ni2 C40 1.9025(17) . ?
Ni2 C52 1.8809(17) . ?
F4 C51 1.273(5) . ?
F4A C51 1.342(4) . ?
F5 C51 1.281(5) . ?
F5A C51 1.291(4) . ?
F6 C51 1.331(5) . ?
F6A C51 1.279(4) . ?
N4 C52 1.366(2) . ?
N4 C53 1.395(2) . ?
N4 C55 1.460(2) . ?
N5 C52 1.370(2) . ?
N5 C54 1.395(2) . ?
N5 C67 1.459(2) . ?
N6 C46 1.361(2) . ?
N6 C50 1.348(2) . ?
C40 C41 1.403(3) . ?
C40 C45 1.419(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(3) . ?
C43 C44 1.381(3) . ?
C43 C51 1.495(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(2) . ?
C45 C46 1.458(2) . ?
C46 C47 1.394(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(3) . ?
C50 H50 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.344(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.405(2) . ?
C55 C60 1.403(3) . ?
C56 C57 1.404(3) . ?
C56 C61 1.511(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.371(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.399(3) . ?
C60 C64 1.520(3) . ?
C61 H61 1.0000 . ?
C61 C62 1.543(3) . ?
C61 C63 1.543(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.533(3) . ?
C64 C66 1.524(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.413(2) . ?
C67 C72 1.397(3) . ?
C68 C69 1.397(2) . ?
C68 C73 1.514(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.381(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.379(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.398(3) . ?
C72 C76 1.521(3) . ?
C73 H73 1.0000 . ?
C73 C74 1.534(3) . ?
C73 C75 1.541(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 1.0000 . ?
C76 C77 1.530(3) . ?
C76 C78 1.537(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O1 C80 1.444(6) . ?
O1 C81 1.487(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C80 1.553(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.545(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O1A C80A 1.398(13) . ?
O1A C81A 1.397(14) . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C79A C80A 1.558(10) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.549(11) . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C38A C83 1.54(2) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C39A C83 1.52(2) . ?
C83 H83 1.0000 . ?
C83 C33A 1.507(18) . ?
C28A C33A 1.3900 . ?
C28A C29A 1.3900 . ?
C33A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A C34A 1.499(18) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C35A C34A 1.59(9) . ?
C34A H34A 1.0000 . ?
C34A C36A 1.48(3) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 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
Ni1 N3 C7 C6 3.46(17) . . . . ?
Ni1 N3 C7 C8 -176.99(12) . . . . ?
Ni1 N3 C11 C10 177.24(13) . . . . ?
Ni1 C1 C2 C3 168.97(15) . . . . ?
Ni1 C1 C6 C5 -170.93(13) . . . . ?
Ni1 C1 C6 C7 5.94(18) . . . . ?
Cl1 Ni1 C1 C2 -95.1(3) . . . . ?
Cl1 Ni1 C1 C6 75.3(3) . . . . ?
Cl1 Ni1 C13 N1 -115.93(15) . . . . ?
Cl1 Ni1 C13 N2 67.20(15) . . . . ?
N1 C14 C15 N2 -0.76(19) . . . . ?
N1 C16 C17 C18 -179.33(15) . . . . ?
N1 C16 C17 C22 -2.5(3) . . . . ?
N1 C16 C21 C20 179.96(15) . . . . ?
N1 C16 C21 C25 6.6(2) . . . . ?
N2 C28 C29 C30 177.9(5) . . . . ?
N2 C28 C29 C34 -3.0(6) . . . . ?
N2 C28 C33 C32 -175.6(5) . . . . ?
N2 C28 C33 C37 5.2(5) . . . . ?
N2 C28A C33A C83 17.9(17) . . . . ?
N2 C28A C33A C32A -173(2) . . . . ?
N2 C28A C29A C30A 173.2(18) . . . . ?
N2 C28A C29A C34A -10.7(18) . . . . ?
N3 Ni1 C1 C2 -173.60(17) . . . . ?
N3 Ni1 C1 C6 -3.19(12) . . . . ?
N3 C7 C8 C9 -0.5(3) . . . . ?
C1 Ni1 C13 N1 75.20(15) . . . . ?
C1 Ni1 C13 N2 -101.67(16) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C6 C7 N3 -6.1(2) . . . . ?
C1 C6 C7 C8 174.39(16) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C2 C1 C6 C7 177.76(15) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C3 C4 C12 -176.13(17) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C12 F1 -46.3(2) . . . . ?
C3 C4 C12 F2 -167.02(17) . . . . ?
C3 C4 C12 F3 72.3(2) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C7 -176.40(15) . . . . ?
C5 C4 C12 F1 136.98(18) . . . . ?
C5 C4 C12 F2 16.3(3) . . . . ?
C5 C4 C12 F3 -104.5(2) . . . . ?
C5 C6 C7 N3 170.74(15) . . . . ?
C5 C6 C7 C8 -8.8(3) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C6 C7 C8 C9 179.01(16) . . . . ?
C7 N3 C11 C10 -0.3(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 N3 -0.6(3) . . . . ?
C11 N3 C7 C6 -178.69(14) . . . . ?
C11 N3 C7 C8 0.9(2) . . . . ?
C12 C4 C5 C6 175.69(16) . . . . ?
C13 Ni1 C1 C2 12.63(17) . . . . ?
C13 Ni1 C1 C6 -176.96(12) . . . . ?
C13 N1 C14 C15 0.2(2) . . . . ?
C13 N1 C16 C17 -117.81(19) . . . . ?
C13 N1 C16 C21 67.2(2) . . . . ?
C13 N2 C15 C14 1.1(2) . . . . ?
C13 N2 C28 C29 -96.8(4) . . . . ?
C13 N2 C28 C33 84.5(4) . . . . ?
C13 N2 C28A C33A 75.8(15) . . . . ?
C13 N2 C28A C29A -97.1(10) . . . . ?
C14 N1 C13 Ni1 -176.99(12) . . . . ?
C14 N1 C13 N2 0.49(18) . . . . ?
C14 N1 C16 C17 70.0(2) . . . . ?
C14 N1 C16 C21 -105.01(18) . . . . ?
C15 N2 C13 Ni1 176.46(13) . . . . ?
C15 N2 C13 N1 -0.97(18) . . . . ?
C15 N2 C28 C29 65.4(4) . . . . ?
C15 N2 C28 C33 -113.3(3) . . . . ?
C15 N2 C28A C33A -110.0(11) . . . . ?
C15 N2 C28A C29A 77.1(12) . . . . ?
C16 N1 C13 Ni1 10.0(2) . . . . ?
C16 N1 C13 N2 -172.50(15) . . . . ?
C16 N1 C14 C15 173.45(15) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C16 C17 C22 C23 133.15(18) . . . . ?
C16 C17 C22 C24 -103.8(2) . . . . ?
C16 C21 C25 C26 -151.08(17) . . . . ?
C16 C21 C25 C27 85.1(2) . . . . ?
C17 C16 C21 C20 5.1(2) . . . . ?
C17 C16 C21 C25 -168.20(16) . . . . ?
C17 C18 C19 C20 2.6(3) . . . . ?
C18 C17 C22 C23 -50.1(2) . . . . ?
C18 C17 C22 C24 72.9(2) . . . . ?
C18 C19 C20 C21 -2.0(3) . . . . ?
C19 C20 C21 C16 -1.8(3) . . . . ?
C19 C20 C21 C25 171.69(17) . . . . ?
C20 C21 C25 C26 35.8(2) . . . . ?
C20 C21 C25 C27 -88.1(2) . . . . ?
C21 C16 C17 C18 -4.6(3) . . . . ?
C21 C16 C17 C22 172.23(16) . . . . ?
C22 C17 C18 C19 -176.32(18) . . . . ?
C28 N2 C13 Ni1 -19.6(3) . . . . ?
C28 N2 C13 N1 162.9(2) . . . . ?
C28 N2 C15 C14 -163.3(2) . . . . ?
C28 C29 C30 C31 -1.6(4) . . . . ?
C28 C29 C34 C35 133.0(15) . . . . ?
C28 C29 C34 C36 -103.7(8) . . . . ?
C28 C33 C37 C39 66.2(6) . . . . ?
C28 C33 C37 C38 -171.4(4) . . . . ?
C29 C28 C33 C32 5.8(4) . . . . ?
C29 C28 C33 C37 -173.5(5) . . . . ?
C29 C30 C31 C32 3.8(5) . . . . ?
C30 C29 C34 C35 -48.0(16) . . . . ?
C30 C29 C34 C36 75.3(9) . . . . ?
C30 C31 C32 C33 -1.2(5) . . . . ?
C31 C32 C33 C28 -3.4(4) . . . . ?
C31 C32 C33 C37 175.9(5) . . . . ?
C32 C33 C37 C39 -113.1(6) . . . . ?
C32 C33 C37 C38 9.3(7) . . . . ?
C33 C28 C29 C30 -3.4(4) . . . . ?
C33 C28 C29 C34 175.7(5) . . . . ?
C34 C29 C30 C31 179.4(5) . . . . ?
Ni2 N6 C46 C45 0.49(18) . . . . ?
Ni2 N6 C46 C47 -179.00(15) . . . . ?
Ni2 N6 C50 C49 177.24(15) . . . . ?
Ni2 C40 C41 C42 179.50(16) . . . . ?
Ni2 C40 C45 C44 179.16(14) . . . . ?
Ni2 C40 C45 C46 -0.83(19) . . . . ?
Cl2 Ni2 C52 N4 -105.68(15) . . . . ?
Cl2 Ni2 C52 N5 84.12(15) . . . . ?
N4 C53 C54 N5 0.0(2) . . . . ?
N4 C55 C56 C57 -178.95(16) . . . . ?
N4 C55 C56 C61 -3.3(3) . . . . ?
N4 C55 C60 C59 178.79(15) . . . . ?
N4 C55 C60 C64 2.9(2) . . . . ?
N5 C67 C68 C69 178.81(15) . . . . ?
N5 C67 C68 C73 -6.7(2) . . . . ?
N5 C67 C72 C71 -178.48(16) . . . . ?
N5 C67 C72 C76 4.3(3) . . . . ?
N6 C46 C47 C48 1.5(3) . . . . ?
C40 Ni2 C52 N4 78.52(16) . . . . ?
C40 Ni2 C52 N5 -91.68(16) . . . . ?
C40 C41 C42 C43 0.6(3) . . . . ?
C40 C45 C46 N6 0.2(2) . . . . ?
C40 C45 C46 C47 179.68(18) . . . . ?
C41 C40 C45 C44 -2.4(3) . . . . ?
C41 C40 C45 C46 177.56(16) . . . . ?
C41 C42 C43 C44 -1.8(3) . . . . ?
C41 C42 C43 C51 177.69(19) . . . . ?
C42 C43 C44 C45 0.9(3) . . . . ?
C42 C43 C51 F4 -25.6(9) . . . . ?
C42 C43 C51 F4A -70.2(5) . . . . ?
C42 C43 C51 F5 -153.0(7) . . . . ?
C42 C43 C51 F5A 172.9(4) . . . . ?
C42 C43 C51 F6 93.6(9) . . . . ?
C42 C43 C51 F6A 47.9(6) . . . . ?
C43 C44 C45 C40 1.3(3) . . . . ?
C43 C44 C45 C46 -178.66(17) . . . . ?
C44 C43 C51 F4 153.9(9) . . . . ?
C44 C43 C51 F4A 109.3(5) . . . . ?
C44 C43 C51 F5 26.5(7) . . . . ?
C44 C43 C51 F5A -7.6(5) . . . . ?
C44 C43 C51 F6 -86.9(9) . . . . ?
C44 C43 C51 F6A -132.6(5) . . . . ?
C44 C45 C46 N6 -179.78(16) . . . . ?
C44 C45 C46 C47 -0.3(3) . . . . ?
C45 C40 C41 C42 1.5(3) . . . . ?
C45 C46 C47 C48 -177.9(2) . . . . ?
C46 N6 C50 C49 -0.2(3) . . . . ?
C46 C47 C48 C49 -0.3(3) . . . . ?
C47 C48 C49 C50 -1.1(3) . . . . ?
C48 C49 C50 N6 1.4(3) . . . . ?
C50 N6 C46 C45 178.24(15) . . . . ?
C50 N6 C46 C47 -1.3(3) . . . . ?
C51 C43 C44 C45 -178.65(18) . . . . ?
C52 N4 C53 C54 -1.3(2) . . . . ?
C52 N4 C55 C56 -110.9(2) . . . . ?
C52 N4 C55 C60 74.1(2) . . . . ?
C52 N5 C54 C53 1.3(2) . . . . ?
C52 N5 C67 C68 -82.5(2) . . . . ?
C52 N5 C67 C72 101.9(2) . . . . ?
C53 N4 C52 Ni2 -170.18(13) . . . . ?
C53 N4 C52 N5 2.02(19) . . . . ?
C53 N4 C55 C56 82.6(2) . . . . ?
C53 N4 C55 C60 -92.4(2) . . . . ?
C54 N5 C52 Ni2 169.78(13) . . . . ?
C54 N5 C52 N4 -2.05(18) . . . . ?
C54 N5 C67 C68 84.3(2) . . . . ?
C54 N5 C67 C72 -91.3(2) . . . . ?
C55 N4 C52 Ni2 22.0(2) . . . . ?
C55 N4 C52 N5 -165.77(15) . . . . ?
C55 N4 C53 C54 166.98(16) . . . . ?
C55 C56 C57 C58 1.9(3) . . . . ?
C55 C56 C61 C62 130.2(2) . . . . ?
C55 C56 C61 C63 -106.6(2) . . . . ?
C55 C60 C64 C65 83.9(2) . . . . ?
C55 C60 C64 C66 -151.90(18) . . . . ?
C56 C55 C60 C59 3.9(3) . . . . ?
C56 C55 C60 C64 -172.02(16) . . . . ?
C56 C57 C58 C59 0.5(3) . . . . ?
C57 C56 C61 C62 -54.3(3) . . . . ?
C57 C56 C61 C63 69.0(2) . . . . ?
C57 C58 C59 C60 -0.8(3) . . . . ?
C58 C59 C60 C55 -1.3(3) . . . . ?
C58 C59 C60 C64 174.69(18) . . . . ?
C59 C60 C64 C65 -92.0(2) . . . . ?
C59 C60 C64 C66 32.2(2) . . . . ?
C60 C55 C56 C57 -4.1(3) . . . . ?
C60 C55 C56 C61 171.52(17) . . . . ?
C61 C56 C57 C58 -173.9(2) . . . . ?
C67 N5 C52 Ni2 -22.2(2) . . . . ?
C67 N5 C52 N4 166.00(15) . . . . ?
C67 N5 C54 C53 -167.35(15) . . . . ?
C67 C68 C69 C70 1.1(3) . . . . ?
C67 C68 C73 C74 144.98(17) . . . . ?
C67 C68 C73 C75 -92.1(2) . . . . ?
C67 C72 C76 C77 -116.1(2) . . . . ?
C67 C72 C76 C78 120.45(19) . . . . ?
C68 C67 C72 C71 6.2(3) . . . . ?
C68 C67 C72 C76 -171.04(17) . . . . ?
C68 C69 C70 C71 2.9(3) . . . . ?
C69 C68 C73 C74 -40.6(2) . . . . ?
C69 C68 C73 C75 82.3(2) . . . . ?
C69 C70 C71 C72 -2.5(3) . . . . ?
C70 C71 C72 C67 -2.0(3) . . . . ?
C70 C71 C72 C76 175.36(18) . . . . ?
C71 C72 C76 C77 66.8(2) . . . . ?
C71 C72 C76 C78 -56.7(2) . . . . ?
C72 C67 C68 C69 -5.7(3) . . . . ?
C72 C67 C68 C73 168.78(16) . . . . ?
C73 C68 C69 C70 -173.68(18) . . . . ?
C80 O1 C81 C82 168.1(18) . . . . ?
C81 O1 C80 C79 170.7(11) . . . . ?
C80A O1A C81A C82A 158(2) . . . . ?
C81A O1A C80A C79A -172(2) . . . . ?
C38A C83 C33A C28A -143.9(14) . . . . ?
C38A C83 C33A C32A 46(2) . . . . ?
C39A C83 C33A C28A 92.7(17) . . . . ?
C39A C83 C33A C32A -76.9(19) . . . . ?
C83 C33A C32A C31A 169.6(17) . . . . ?
C28A N2 C13 Ni1 -8.7(9) . . . . ?
C28A N2 C13 N1 173.9(8) . . . . ?
C28A N2 C15 C14 -173.8(8) . . . . ?
C28A C33A C32A C31A 0.0 . . . . ?
C28A C29A C34A C35A 138(5) . . . . ?
C28A C29A C34A C36A -96(3) . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C33A C28A C29A C34A 176.1(19) . . . . ?
C33A C32A C31A C30A 0.0 . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C31A C30A C29A C34A -176.2(18) . . . . ?
C30A C29A C34A C35A -46(6) . . . . ?
C30A C29A C34A C36A 80(3) . . . . ?
C29A C28A C33A C83 -169.5(17) . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
