#------------------------------------------------------------------------------
#$Date: 2023-02-01 02:02:02 +0200 (Wed, 01 Feb 2023) $
#$Revision: 280716 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712238.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_7712238
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         'C40 H45 Cl F3 N3 Ni O, 0.5(C4 H10 O)'
_chemical_formula_sum            'C42 H50 Cl F3 N3 Ni O1.5'
_chemical_formula_weight         772.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-01
_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                 109.669(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.283(3)
_cell_length_b                   31.858(6)
_cell_length_c                   18.444(4)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.25
_cell_volume                     7903(3)
_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, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_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 0.963
_diffrn_measured_fraction_theta_max 0.956
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_number            13908
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         1.278
_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    0.610
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 86273 reflections, Rint = 0.0980
 (29583 with I > 3sig(I), Rint = 0.0697)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       prism
_exptl_crystal_F_000             3256
_exptl_crystal_recrystallization_method
'The material was recrystallised from Et2O by slow evaporation'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         13908
_refine_ls_number_restraints     1618
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9312
_reflns_number_total             13908
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03758k2.cif
_cod_data_source_block           jl331
_cod_original_formula_sum        'C42 H50 Cl F3 N3 Ni O1.50'
_cod_database_code               7712238
_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   0.914
_shelx_estimated_absorpt_t_min   0.848
_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
 O3A-C83A \\sim O3A-C82A \\sim O3-C83
 with sigma of 0.01
 C81-C82 \\sim C81A-C82A
 with sigma of 0.01
 C84A-C83A \\sim C81-C82 \\sim C81A-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(C84) = Uanis(C84A)
Uanis(O3) = Uanis(O3A)
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(O3A)=Sof(C81A)=Sof(H81D)=Sof(H81E)=Sof(H81F)=Sof(C82A)=Sof(H82C)=
 Sof(H82D)=Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C84A)=Sof(H84D)=Sof(H84E)=
 Sof(H84F)=1-FVAR(1)
 Sof(O3)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C35(H35), C38(H38), C63(H63), C66(H66), C75(H75), C78(H78)
6.b Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B), C83(H83A,H83B), C82A(H82C,H82D), C83A(H83C,H83D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C31(H31), C32(H32), C33(H33), C42(H42), C43(H43),
  C45(H45), C48(H48), C50(H50), C51(H51), C55(H55), C56(H56), C59(H59),
 C60(H60), C61(H61), C71(H71), C72(H72), C73(H73)
6.d Idealised Me refined as rotating group:
 C81(H81A,H81B,H81C), C84(H84A,H84B,H84C), C81A(H81D,H81E,H81F), C84A(H84D,
 H84E,H84F), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C52(H52A,H52B,H52C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C)
;
_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 WC803
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ni1 Ni 0.69584(3) 0.24660(2) 0.63061(3) 0.01702(13) Uani 1 1 d . U . . .
Ni2 Ni 0.30260(4) 0.09195(2) 0.77254(3) 0.01874(13) Uani 1 1 d . U . . .
Cl1 Cl 0.60728(7) 0.19396(3) 0.55906(6) 0.0255(2) Uani 1 1 d . . . . .
Cl2 Cl 0.16523(7) 0.11962(3) 0.68992(6) 0.0287(2) Uani 1 1 d . . . . .
F1 F 0.2595(2) 0.35792(10) 0.5329(2) 0.0901(12) Uani 1 1 d . U . . .
F2 F 0.3667(2) 0.40638(9) 0.5766(2) 0.0884(13) Uani 1 1 d . U . . .
F3 F 0.3090(2) 0.37151(9) 0.65059(19) 0.0676(9) Uani 1 1 d . U . . .
F4 F 0.1352(2) 0.00750(8) 1.04990(17) 0.0564(8) Uani 1 1 d . U . . .
F5 F 0.1698(2) 0.07053(8) 1.09100(16) 0.0511(7) Uani 1 1 d . U . . .
F6 F 0.0250(2) 0.05620(10) 1.00944(18) 0.0654(9) Uani 1 1 d . U . . .
O1 O 0.8538(2) 0.38962(7) 0.85957(16) 0.0253(6) Uani 1 1 d . U . . .
O2 O 0.6598(2) 0.04904(8) 1.05681(16) 0.0278(7) Uani 1 1 d . U . . .
O3 O 0.5127(10) 0.4222(3) 0.7672(12) 0.070(3) Uani 0.523(7) 1 d D U P A -1
C81 C 0.4968(8) 0.3519(3) 0.8164(6) 0.062(3) Uani 0.523(7) 1 d D U P A -1
H81A H 0.456005 0.342712 0.766142 0.093 Uiso 0.523(7) 1 calc R U P A -1
H81B H 0.478476 0.336889 0.854792 0.093 Uiso 0.523(7) 1 calc R U P A -1
H81C H 0.565359 0.346560 0.823299 0.093 Uiso 0.523(7) 1 calc R U P A -1
C82 C 0.4825(14) 0.3959(6) 0.8240(11) 0.078(4) Uani 0.523(7) 1 d D U P A -1
H82A H 0.521042 0.404565 0.875885 0.094 Uiso 0.523(7) 1 calc R U P A -1
H82B H 0.412973 0.401006 0.816563 0.094 Uiso 0.523(7) 1 calc R U P A -1
C83 C 0.5040(11) 0.4672(4) 0.7710(8) 0.086(4) Uani 0.523(7) 1 d D U P A -1
H83A H 0.531876 0.476825 0.823834 0.103 Uiso 0.523(7) 1 calc R U P A -1
H83B H 0.434795 0.475645 0.750650 0.103 Uiso 0.523(7) 1 calc R U P A -1
C84 C 0.5667(18) 0.4866(13) 0.718(2) 0.096(5) Uani 0.523(7) 1 d . U P A -1
H84A H 0.533079 0.479792 0.665178 0.144 Uiso 0.523(7) 1 calc R U P A -1
H84B H 0.632329 0.474756 0.734757 0.144 Uiso 0.523(7) 1 calc R U P A -1
H84C H 0.571192 0.516528 0.724363 0.144 Uiso 0.523(7) 1 calc R U P A -1
O3A O 0.5463(11) 0.4272(4) 0.7776(13) 0.070(3) Uani 0.477(7) 1 d D U P A 2
C81A C 0.4498(18) 0.4038(6) 0.8387(15) 0.118(8) Uani 0.477(7) 1 d D U P A 2
H81D H 0.419278 0.383426 0.799402 0.177 Uiso 0.477(7) 1 calc R U P A 2
H81E H 0.406226 0.409625 0.867315 0.177 Uiso 0.477(7) 1 calc R U P A 2
H81F H 0.511558 0.392845 0.872763 0.177 Uiso 0.477(7) 1 calc R U P A 2
C82A C 0.4680(8) 0.4417(3) 0.8037(7) 0.051(3) Uani 0.477(7) 1 d D U P A 2
H82C H 0.410074 0.450537 0.761257 0.061 Uiso 0.477(7) 1 calc R U P A 2
H82D H 0.489851 0.464312 0.840693 0.061 Uiso 0.477(7) 1 calc R U P A 2
C83A C 0.6021(10) 0.4634(4) 0.7677(9) 0.082(4) Uani 0.477(7) 1 d D U P A 2
H83C H 0.628701 0.479026 0.815351 0.099 Uiso 0.477(7) 1 calc R U P A 2
H83D H 0.656524 0.455043 0.750470 0.099 Uiso 0.477(7) 1 calc R U P A 2
C84A C 0.531(2) 0.4875(14) 0.711(2) 0.096(5) Uani 0.477(7) 1 d D U P A 2
H84D H 0.490194 0.469264 0.671419 0.144 Uiso 0.477(7) 1 calc R U P A 2
H84E H 0.564966 0.506980 0.688245 0.144 Uiso 0.477(7) 1 calc R U P A 2
H84F H 0.490508 0.502729 0.733815 0.144 Uiso 0.477(7) 1 calc R U P A 2
N1 N 0.5756(2) 0.27921(9) 0.62391(18) 0.0185(7) Uani 1 1 d . U . . .
N2 N 0.8763(2) 0.23865(8) 0.59246(18) 0.0179(7) Uani 1 1 d . U . . .
N3 N 0.8777(2) 0.19305(8) 0.67964(18) 0.0166(7) Uani 1 1 d . U . . .
N4 N 0.2362(2) 0.07701(9) 0.84630(19) 0.0221(7) Uani 1 1 d . U . . .
N5 N 0.4059(2) 0.13542(8) 0.67957(19) 0.0194(7) Uani 1 1 d . U . . .
N6 N 0.4093(2) 0.06805(8) 0.66977(19) 0.0202(7) Uani 1 1 d . U . . .
C1 C 0.7634(3) 0.29065(10) 0.6974(2) 0.0185(8) Uani 1 1 d . U . . .
C2 C 0.8621(3) 0.29508(10) 0.7445(2) 0.0210(9) Uani 1 1 d . U . . .
H2 H 0.908083 0.275545 0.739823 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8957(3) 0.32736(11) 0.7984(2) 0.0227(9) Uani 1 1 d . U . . .
H3 H 0.962249 0.328673 0.829177 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8287(3) 0.35758(11) 0.8056(2) 0.0213(9) Uani 1 1 d . U . . .
C5 C 0.7317(3) 0.35598(11) 0.7583(2) 0.0252(9) Uani 1 1 d . U . . .
H5 H 0.687403 0.376698 0.761480 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6990(3) 0.32321(11) 0.7051(2) 0.0226(9) Uani 1 1 d . U . . .
C7 C 0.5950(3) 0.31766(11) 0.6584(2) 0.0266(9) Uani 1 1 d . U . . .
C8 C 0.5196(3) 0.34744(13) 0.6472(3) 0.0371(11) Uani 1 1 d . U . . .
H8 H 0.534297 0.374056 0.668727 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4229(3) 0.33696(12) 0.6037(3) 0.0301(10) Uani 1 1 d . U . . .
C10 C 0.4022(3) 0.29703(12) 0.5726(2) 0.0254(9) Uani 1 1 d . U . . .
H10 H 0.337300 0.288962 0.545220 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4810(3) 0.26935(12) 0.5836(2) 0.0231(9) Uani 1 1 d . U . . .
H11 H 0.467524 0.242719 0.561936 0.028 Uiso 1 1 calc R U . . .
C12 C 0.9516(3) 0.38913(12) 0.9147(2) 0.0283(10) Uani 1 1 d . U . . .
H12A H 0.999277 0.392526 0.888889 0.042 Uiso 1 1 calc R U . . .
H12B H 0.962869 0.362850 0.941784 0.042 Uiso 1 1 calc R U . . .
H12C H 0.958506 0.411679 0.950691 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3402(3) 0.36871(15) 0.5900(3) 0.0430(12) Uani 1 1 d . U . . .
C14 C 0.8188(3) 0.22355(10) 0.6338(2) 0.0162(8) Uani 1 1 d . U . . .
C15 C 0.9678(3) 0.21895(10) 0.6149(2) 0.0205(9) Uani 1 1 d . U . . .
H15 H 1.019137 0.224228 0.595744 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9693(3) 0.19080(10) 0.6695(2) 0.0190(8) Uani 1 1 d . U . . .
H16 H 1.021768 0.173165 0.695432 0.023 Uiso 1 1 calc R U . . .
C17 C 0.8425(3) 0.26627(10) 0.5253(2) 0.0187(8) Uani 1 1 d . U . . .
C18 C 0.7841(3) 0.24917(11) 0.4550(2) 0.0205(8) Uani 1 1 d . U . . .
C19 C 0.7556(3) 0.27566(11) 0.3910(2) 0.0253(9) Uani 1 1 d . U . . .
H19 H 0.714687 0.265345 0.343801 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7873(3) 0.31707(12) 0.3964(3) 0.0296(10) Uani 1 1 d . U . . .
H20 H 0.767238 0.334345 0.353208 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8484(3) 0.33245(11) 0.4657(3) 0.0274(10) Uani 1 1 d . U . . .
H21 H 0.870180 0.360105 0.468520 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8790(3) 0.30765(10) 0.5325(2) 0.0219(9) Uani 1 1 d . U . . .
C23 C 0.7565(3) 0.20296(11) 0.4451(2) 0.0238(9) Uani 1 1 d . U . . .
H23 H 0.752505 0.192809 0.494103 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8392(3) 0.17789(11) 0.4282(3) 0.0299(10) Uani 1 1 d . U . . .
H24A H 0.823589 0.148503 0.425782 0.045 Uiso 1 1 calc R U . . .
H24B H 0.901432 0.182753 0.468481 0.045 Uiso 1 1 calc R U . . .
H24C H 0.844007 0.186813 0.379881 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6569(3) 0.19414(12) 0.3831(3) 0.0343(11) Uani 1 1 d . U . . .
H25A H 0.661445 0.200204 0.333428 0.051 Uiso 1 1 calc R U . . .
H25B H 0.606620 0.211508 0.391557 0.051 Uiso 1 1 calc R U . . .
H25C H 0.639803 0.165135 0.385284 0.051 Uiso 1 1 calc R U . . .
C26 C 0.9520(3) 0.32550(11) 0.6064(2) 0.0242(9) Uani 1 1 d . U . . .
H26 H 0.958810 0.305202 0.647792 0.029 Uiso 1 1 calc R U . . .
C27 C 1.0556(3) 0.33170(12) 0.5985(3) 0.0332(11) Uani 1 1 d . U . . .
H27A H 1.050394 0.350969 0.557334 0.050 Uiso 1 1 calc R U . . .
H27B H 1.080020 0.305202 0.587602 0.050 Uiso 1 1 calc R U . . .
H27C H 1.100808 0.342767 0.645788 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9144(3) 0.36711(11) 0.6290(3) 0.0320(11) Uani 1 1 d . U . . .
H28A H 0.959573 0.376418 0.677696 0.048 Uiso 1 1 calc R U . . .
H28B H 0.849692 0.362942 0.632872 0.048 Uiso 1 1 calc R U . . .
H28C H 0.910461 0.387927 0.590419 0.048 Uiso 1 1 calc R U . . .
C29 C 0.8470(3) 0.16089(10) 0.7245(2) 0.0186(8) Uani 1 1 d . U . . .
C30 C 0.8710(3) 0.16582(11) 0.8045(2) 0.0214(9) Uani 1 1 d . U . . .
C31 C 0.8415(3) 0.13373(12) 0.8440(2) 0.0255(9) Uani 1 1 d . U . . .
H31 H 0.855227 0.136156 0.896849 0.031 Uiso 1 1 calc R U . . .
C32 C 0.7923(3) 0.09857(12) 0.8061(2) 0.0289(10) Uani 1 1 d . U . . .
H32 H 0.771476 0.078083 0.833246 0.035 Uiso 1 1 calc R U . . .
C33 C 0.7739(3) 0.09364(11) 0.7280(2) 0.0279(10) Uani 1 1 d . U . . .
H33 H 0.742133 0.069440 0.703658 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8019(3) 0.12429(10) 0.6849(2) 0.0205(8) Uani 1 1 d . U . . .
C35 C 0.9294(3) 0.20291(11) 0.8498(2) 0.0229(9) Uani 1 1 d . U . . .
H35 H 0.951048 0.220145 0.814316 0.027 Uiso 1 1 calc R U . . .
C36 C 1.0230(3) 0.18828(13) 0.9152(2) 0.0324(10) Uani 1 1 d . U . . .
H36A H 1.003687 0.172151 0.951780 0.049 Uiso 1 1 calc R U . . .
H36B H 1.060579 0.212310 0.940311 0.049 Uiso 1 1 calc R U . . .
H36C H 1.063111 0.171249 0.894166 0.049 Uiso 1 1 calc R U . . .
C37 C 0.8624(3) 0.23007(12) 0.8804(2) 0.0303(10) Uani 1 1 d . U . . .
H37A H 0.807483 0.240391 0.838033 0.045 Uiso 1 1 calc R U . . .
H37B H 0.899927 0.253316 0.908834 0.045 Uiso 1 1 calc R U . . .
H37C H 0.837755 0.213504 0.913602 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7926(3) 0.11496(11) 0.6018(2) 0.0218(9) Uani 1 1 d . U . . .
H38 H 0.792744 0.141867 0.576107 0.026 Uiso 1 1 calc R U . . .
C39 C 0.8832(3) 0.08949(12) 0.5987(3) 0.0314(10) Uani 1 1 d . U . . .
H39A H 0.943031 0.104951 0.623766 0.047 Uiso 1 1 calc R U . . .
H39B H 0.877168 0.084601 0.545918 0.047 Uiso 1 1 calc R U . . .
H39C H 0.885591 0.063086 0.624307 0.047 Uiso 1 1 calc R U . . .
C40 C 0.6964(3) 0.09193(11) 0.5566(2) 0.0272(10) Uani 1 1 d . U . . .
H40A H 0.698550 0.063849 0.576022 0.041 Uiso 1 1 calc R U . . .
H40B H 0.689873 0.090981 0.503134 0.041 Uiso 1 1 calc R U . . .
H40C H 0.640589 0.106532 0.562477 0.041 Uiso 1 1 calc R U . . .
C41 C 0.4208(3) 0.07651(10) 0.8539(2) 0.0180(8) Uani 1 1 d . U . . .
C42 C 0.5220(3) 0.08040(11) 0.8609(2) 0.0236(9) Uani 1 1 d . U . . .
H42 H 0.537870 0.089370 0.818478 0.028 Uiso 1 1 calc R U . . .
C43 C 0.5974(3) 0.07147(11) 0.9277(2) 0.0241(9) Uani 1 1 d . U . . .
H43 H 0.662907 0.074603 0.929628 0.029 Uiso 1 1 calc R U . . .
C44 C 0.5783(3) 0.05774(10) 0.9932(2) 0.0213(8) Uani 1 1 d . U . . .
C45 C 0.4801(3) 0.05309(10) 0.9895(2) 0.0191(8) Uani 1 1 d . U . . .
H45 H 0.465498 0.043547 1.032128 0.023 Uiso 1 1 calc R U . . .
C46 C 0.4032(3) 0.06288(10) 0.9211(2) 0.0183(8) Uani 1 1 d . U . . .
C47 C 0.2979(3) 0.06271(10) 0.9154(2) 0.0190(8) Uani 1 1 d . U . . .
C48 C 0.2607(3) 0.05204(11) 0.9741(2) 0.0252(9) Uani 1 1 d . U . . .
H48 H 0.303288 0.041508 1.020493 0.030 Uiso 1 1 calc R U . . .
C49 C 0.1609(3) 0.05713(12) 0.9631(3) 0.0292(10) Uani 1 1 d . U . . .
C50 C 0.0984(3) 0.07154(13) 0.8928(3) 0.0334(10) Uani 1 1 d . U . . .
H50 H 0.030860 0.075101 0.883943 0.040 Uiso 1 1 calc R U . . .
C51 C 0.1384(3) 0.08061(12) 0.8355(3) 0.0289(10) Uani 1 1 d . U . . .
H51 H 0.095880 0.089533 0.787721 0.035 Uiso 1 1 calc R U . . .
C52 C 0.6438(3) 0.04460(12) 1.1294(2) 0.0292(10) Uani 1 1 d . U . . .
H52A H 0.605059 0.019847 1.128400 0.044 Uiso 1 1 calc R U . . .
H52B H 0.608919 0.068759 1.138265 0.044 Uiso 1 1 calc R U . . .
H52C H 0.706737 0.042250 1.170038 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1218(3) 0.04781(15) 1.0284(3) 0.0423(12) Uani 1 1 d . U . . .
C54 C 0.3737(3) 0.09925(10) 0.7044(2) 0.0184(8) Uani 1 1 d . U . . .
C55 C 0.4613(3) 0.12631(11) 0.6319(2) 0.0227(9) Uani 1 1 d . U . . .
H55 H 0.490903 0.145701 0.608756 0.027 Uiso 1 1 calc R U . . .
C56 C 0.4638(3) 0.08470(11) 0.6258(2) 0.0220(9) Uani 1 1 d . U . . .
H56 H 0.495685 0.069561 0.597760 0.026 Uiso 1 1 calc R U . . .
C57 C 0.3686(3) 0.17792(10) 0.6846(2) 0.0208(8) Uani 1 1 d . U . . .
C58 C 0.2884(3) 0.19207(11) 0.6220(2) 0.0217(9) Uani 1 1 d . U . . .
C59 C 0.2508(3) 0.23194(11) 0.6281(2) 0.0243(9) Uani 1 1 d . U . . .
H59 H 0.196597 0.242083 0.588084 0.029 Uiso 1 1 calc R U . . .
C60 C 0.2927(3) 0.25651(11) 0.6927(3) 0.0277(10) Uani 1 1 d . U . . .
H60 H 0.265449 0.282640 0.696093 0.033 Uiso 1 1 calc R U . . .
C61 C 0.3744(3) 0.24270(11) 0.7519(2) 0.0255(9) Uani 1 1 d . U . . .
H61 H 0.402829 0.260078 0.794134 0.031 Uiso 1 1 calc R U . . .
C62 C 0.4158(3) 0.20279(11) 0.7500(2) 0.0231(9) Uani 1 1 d . U . . .
C63 C 0.2443(3) 0.16724(11) 0.5475(2) 0.0253(9) Uani 1 1 d . U . . .
H63 H 0.264344 0.137868 0.558777 0.030 Uiso 1 1 calc R U . . .
C64 C 0.1305(3) 0.16838(12) 0.5145(3) 0.0318(10) Uani 1 1 d . U . . .
H64A H 0.108767 0.196545 0.499333 0.048 Uiso 1 1 calc R U . . .
H64B H 0.103637 0.159109 0.553033 0.048 Uiso 1 1 calc R U . . .
H64C H 0.107731 0.150187 0.470566 0.048 Uiso 1 1 calc R U . . .
C65 C 0.2871(3) 0.18275(12) 0.4861(2) 0.0317(10) Uani 1 1 d . U . . .
H65A H 0.262132 0.165587 0.440829 0.048 Uiso 1 1 calc R U . . .
H65B H 0.358359 0.180945 0.505868 0.048 Uiso 1 1 calc R U . . .
H65C H 0.267608 0.211373 0.473139 0.048 Uiso 1 1 calc R U . . .
C66 C 0.5094(3) 0.18882(12) 0.8135(2) 0.0281(10) Uani 1 1 d . U . . .
H66 H 0.499613 0.159514 0.825459 0.034 Uiso 1 1 calc R U . . .
C67 C 0.5336(3) 0.21383(14) 0.8884(3) 0.0398(11) Uani 1 1 d . U . . .
H67A H 0.553093 0.241804 0.880351 0.060 Uiso 1 1 calc R U . . .
H67B H 0.587051 0.200392 0.927863 0.060 Uiso 1 1 calc R U . . .
H67C H 0.475942 0.214969 0.903951 0.060 Uiso 1 1 calc R U . . .
C68 C 0.6000(3) 0.19014(15) 0.7862(3) 0.0468(13) Uani 1 1 d . U . . .
H68A H 0.612717 0.218625 0.775270 0.070 Uiso 1 1 calc R U . . .
H68B H 0.586724 0.173497 0.740406 0.070 Uiso 1 1 calc R U . . .
H68C H 0.657110 0.179111 0.825804 0.070 Uiso 1 1 calc R U . . .
C69 C 0.3836(3) 0.02370(11) 0.6691(2) 0.0211(9) Uani 1 1 d . U . . .
C70 C 0.2851(3) 0.01169(12) 0.6266(3) 0.0284(9) Uani 1 1 d . U . . .
C71 C 0.2613(3) -0.03050(12) 0.6291(3) 0.0350(11) Uani 1 1 d . U . . .
H71 H 0.196671 -0.039372 0.603071 0.042 Uiso 1 1 calc R U . . .
C72 C 0.3313(3) -0.05955(12) 0.6693(3) 0.0345(11) Uani 1 1 d . U . . .
H72 H 0.312885 -0.087370 0.671698 0.041 Uiso 1 1 calc R U . . .
C73 C 0.4290(3) -0.04735(11) 0.7060(2) 0.0303(10) Uani 1 1 d . U . . .
H73 H 0.476193 -0.067430 0.730817 0.036 Uiso 1 1 calc R U . . .
C74 C 0.4577(3) -0.00556(11) 0.7065(2) 0.0248(9) Uani 1 1 d . U . . .
C75 C 0.2120(3) 0.04192(13) 0.5727(3) 0.0431(12) Uani 1 1 d . U . . .
H75 H 0.226477 0.070100 0.594961 0.052 Uiso 1 1 calc R U . . .
C76 C 0.1041(4) 0.03224(15) 0.5614(4) 0.076(2) Uani 1 1 d . U . . .
H76A H 0.062859 0.054763 0.533613 0.114 Uiso 1 1 calc R U . . .
H76B H 0.095870 0.029210 0.610750 0.114 Uiso 1 1 calc R U . . .
H76C H 0.085154 0.006614 0.532857 0.114 Uiso 1 1 calc R U . . .
C77 C 0.2308(4) 0.04221(16) 0.4944(3) 0.0653(17) Uani 1 1 d . U . . .
H77A H 0.215682 0.015059 0.470796 0.098 Uiso 1 1 calc R U . . .
H77B H 0.299326 0.048792 0.503034 0.098 Uiso 1 1 calc R U . . .
H77C H 0.189162 0.062951 0.461185 0.098 Uiso 1 1 calc R U . . .
C78 C 0.5667(3) 0.00579(11) 0.7421(3) 0.0303(10) Uani 1 1 d . U . . .
H78 H 0.571782 0.036390 0.747362 0.036 Uiso 1 1 calc R U . . .
C79 C 0.6153(4) -0.01368(12) 0.8224(3) 0.0490(13) Uani 1 1 d . U . . .
H79A H 0.617145 -0.043659 0.817786 0.074 Uiso 1 1 calc R U . . .
H79B H 0.577210 -0.006396 0.854637 0.074 Uiso 1 1 calc R U . . .
H79C H 0.681771 -0.003130 0.844762 0.074 Uiso 1 1 calc R U . . .
C80 C 0.6242(3) -0.00816(12) 0.6882(3) 0.0419(13) Uani 1 1 d . U . . .
H80A H 0.692213 0.000706 0.709596 0.063 Uiso 1 1 calc R U . . .
H80B H 0.594300 0.004365 0.638398 0.063 Uiso 1 1 calc R U . . .
H80C H 0.621580 -0.038172 0.683328 0.063 Uiso 1 1 calc R U . . .
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
N1 Ni1 Cl1 92.87(9) . . ?
C1 Ni1 Cl1 174.51(11) . . ?
C1 Ni1 N1 83.87(14) . . ?
C14 Ni1 Cl1 93.55(11) . . ?
C14 Ni1 N1 170.98(13) . . ?
C14 Ni1 C1 90.19(15) . . ?
N4 Ni2 Cl2 92.90(10) . . ?
C41 Ni2 Cl2 170.16(11) . . ?
C41 Ni2 N4 84.14(14) . . ?
C54 Ni2 Cl2 92.50(12) . . ?
C54 Ni2 N4 172.51(13) . . ?
C54 Ni2 C41 91.37(16) . . ?
C4 O1 C12 117.3(3) . . ?
C44 O2 C52 117.3(3) . . ?
C83 O3 C82 117.9(13) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
O3 C82 H82A 108.9 . . ?
O3 C82 H82B 108.9 . . ?
C81 C82 O3 113.1(10) . . ?
C81 C82 H82A 109.0 . . ?
C81 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
O3 C83 H83A 110.6 . . ?
O3 C83 H83B 110.6 . . ?
O3 C83 C84 105.7(18) . . ?
H83A C83 H83B 108.7 . . ?
C84 C83 H83A 110.6 . . ?
C84 C83 H83B 110.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82A O3A C83A 108.1(11) . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C82A C81A H81D 109.5 . . ?
C82A C81A H81E 109.5 . . ?
C82A C81A H81F 109.5 . . ?
O3A C82A C81A 99.2(12) . . ?
O3A C82A H82C 111.9 . . ?
O3A C82A H82D 111.9 . . ?
C81A C82A H82C 111.9 . . ?
C81A C82A H82D 111.9 . . ?
H82C C82A H82D 109.6 . . ?
O3A C83A H83C 111.0 . . ?
O3A C83A H83D 111.0 . . ?
H83C C83A H83D 109.0 . . ?
C84A C83A O3A 104(2) . . ?
C84A C83A H83C 111.0 . . ?
C84A C83A H83D 111.0 . . ?
C83A C84A H84D 109.5 . . ?
C83A C84A H84E 109.5 . . ?
C83A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C7 N1 Ni1 114.0(2) . . ?
C11 N1 Ni1 127.1(2) . . ?
C11 N1 C7 118.5(3) . . ?
C14 N2 C17 126.0(3) . . ?
C15 N2 C14 110.7(3) . . ?
C15 N2 C17 122.5(3) . . ?
C14 N3 C16 111.3(3) . . ?
C14 N3 C29 127.0(3) . . ?
C16 N3 C29 120.9(3) . . ?
C47 N4 Ni2 114.8(2) . . ?
C51 N4 Ni2 126.6(3) . . ?
C51 N4 C47 118.6(3) . . ?
C54 N5 C55 111.1(3) . . ?
C54 N5 C57 125.6(3) . . ?
C55 N5 C57 121.7(3) . . ?
C54 N6 C56 111.2(3) . . ?
C54 N6 C69 125.1(3) . . ?
C56 N6 C69 123.2(3) . . ?
C2 C1 Ni1 131.7(3) . . ?
C2 C1 C6 114.6(3) . . ?
C6 C1 Ni1 113.4(3) . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.5(3) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
O1 C4 C3 123.9(4) . . ?
C5 C4 O1 116.6(3) . . ?
C5 C4 C3 119.6(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 114.6(3) . . ?
C5 C6 C1 122.5(4) . . ?
C5 C6 C7 122.6(3) . . ?
N1 C7 C6 113.1(3) . . ?
N1 C7 C8 121.0(4) . . ?
C8 C7 C6 125.9(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 C13 120.5(4) . . ?
C10 C9 C13 119.9(4) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(4) . . ?
C11 C10 H10 120.9 . . ?
N1 C11 C10 123.2(4) . . ?
N1 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F1 C13 F3 103.7(4) . . ?
F1 C13 C9 112.6(4) . . ?
F2 C13 F1 108.7(4) . . ?
F2 C13 F3 107.2(4) . . ?
F2 C13 C9 112.7(4) . . ?
F3 C13 C9 111.5(4) . . ?
N2 C14 Ni1 124.6(3) . . ?
N3 C14 Ni1 131.7(3) . . ?
N3 C14 N2 103.4(3) . . ?
N2 C15 H15 126.2 . . ?
C16 C15 N2 107.6(3) . . ?
C16 C15 H15 126.2 . . ?
N3 C16 H16 126.6 . . ?
C15 C16 N3 106.8(3) . . ?
C15 C16 H16 126.6 . . ?
C18 C17 N2 118.4(3) . . ?
C18 C17 C22 122.7(3) . . ?
C22 C17 N2 118.4(3) . . ?
C17 C18 C19 117.6(3) . . ?
C17 C18 C23 122.7(3) . . ?
C19 C18 C23 119.6(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(4) . . ?
C22 C21 H21 119.0 . . ?
C17 C22 C26 123.8(3) . . ?
C21 C22 C17 116.6(4) . . ?
C21 C22 C26 119.5(3) . . ?
C18 C23 H23 107.6 . . ?
C18 C23 C24 110.0(3) . . ?
C18 C23 C25 114.1(3) . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C25 C23 C24 109.8(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.0 . . ?
C22 C26 C27 110.7(3) . . ?
C22 C26 C28 111.6(3) . . ?
C27 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C28 C26 C27 110.3(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 119.9(3) . . ?
C30 C29 C34 122.9(3) . . ?
C34 C29 N3 117.0(3) . . ?
C29 C30 C35 123.8(3) . . ?
C31 C30 C29 117.0(3) . . ?
C31 C30 C35 119.1(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(4) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.5(4) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C38 123.6(3) . . ?
C33 C34 C29 116.7(4) . . ?
C33 C34 C38 119.4(3) . . ?
C30 C35 H35 107.8 . . ?
C30 C35 C36 111.4(3) . . ?
C30 C35 C37 110.2(3) . . ?
C36 C35 H35 107.8 . . ?
C37 C35 H35 107.8 . . ?
C37 C35 C36 111.5(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 107.6 . . ?
C34 C38 C39 110.5(3) . . ?
C34 C38 C40 113.6(3) . . ?
C39 C38 H38 107.6 . . ?
C40 C38 H38 107.6 . . ?
C40 C38 C39 109.7(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Ni2 131.0(3) . . ?
C46 C41 Ni2 113.5(3) . . ?
C46 C41 C42 115.2(4) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(4) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(4) . . ?
C44 C43 H43 119.3 . . ?
O2 C44 C43 116.4(3) . . ?
O2 C44 C45 124.9(4) . . ?
C45 C44 C43 118.6(4) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(4) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C47 114.7(4) . . ?
C45 C46 C41 122.8(3) . . ?
C45 C46 C47 122.4(3) . . ?
N4 C47 C46 112.9(3) . . ?
N4 C47 C48 120.8(3) . . ?
C48 C47 C46 126.2(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 119.0(4) . . ?
C48 C49 C53 119.9(4) . . ?
C50 C49 C53 121.1(4) . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.8(4) . . ?
C51 C50 H50 120.6 . . ?
N4 C51 C50 122.7(4) . . ?
N4 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
O2 C52 H52A 109.5 . . ?
O2 C52 H52B 109.5 . . ?
O2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
F4 C53 F5 106.4(4) . . ?
F4 C53 C49 111.6(4) . . ?
F5 C53 C49 111.1(4) . . ?
F6 C53 F4 107.6(4) . . ?
F6 C53 F5 107.6(4) . . ?
F6 C53 C49 112.2(4) . . ?
N5 C54 Ni2 130.1(2) . . ?
N6 C54 Ni2 126.3(2) . . ?
N6 C54 N5 103.5(3) . . ?
N5 C55 H55 126.3 . . ?
C56 C55 N5 107.3(3) . . ?
C56 C55 H55 126.3 . . ?
N6 C56 H56 126.6 . . ?
C55 C56 N6 106.9(3) . . ?
C55 C56 H56 126.6 . . ?
C58 C57 N5 117.3(3) . . ?
C58 C57 C62 123.2(3) . . ?
C62 C57 N5 119.5(3) . . ?
C57 C58 C63 123.4(3) . . ?
C59 C58 C57 117.1(4) . . ?
C59 C58 C63 119.4(4) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.2(4) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(3) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 119.3 . . ?
C60 C61 C62 121.4(4) . . ?
C62 C61 H61 119.3 . . ?
C57 C62 C66 122.6(3) . . ?
C61 C62 C57 116.4(4) . . ?
C61 C62 C66 120.9(4) . . ?
C58 C63 H63 107.6 . . ?
C58 C63 C64 114.0(3) . . ?
C58 C63 C65 110.5(3) . . ?
C64 C63 H63 107.6 . . ?
C64 C63 C65 109.3(3) . . ?
C65 C63 H63 107.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 H66 107.4 . . ?
C62 C66 C67 114.6(3) . . ?
C62 C66 C68 111.0(3) . . ?
C67 C66 H66 107.4 . . ?
C67 C66 C68 108.7(4) . . ?
C68 C66 H66 107.4 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N6 117.9(3) . . ?
C74 C69 N6 119.5(3) . . ?
C74 C69 C70 122.5(3) . . ?
C69 C70 C75 121.9(3) . . ?
C71 C70 C69 116.8(4) . . ?
C71 C70 C75 120.9(4) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 C70 121.7(4) . . ?
C72 C71 H71 119.2 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.2(4) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.4 . . ?
C72 C73 C74 121.1(4) . . ?
C74 C73 H73 119.4 . . ?
C69 C74 C78 123.3(3) . . ?
C73 C74 C69 117.4(4) . . ?
C73 C74 C78 119.2(4) . . ?
C70 C75 H75 107.8 . . ?
C70 C75 C77 108.4(4) . . ?
C76 C75 C70 113.8(4) . . ?
C76 C75 H75 107.8 . . ?
C76 C75 C77 111.1(5) . . ?
C77 C75 H75 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78 108.1 . . ?
C74 C78 C79 112.6(3) . . ?
C74 C78 C80 110.0(3) . . ?
C79 C78 H78 108.1 . . ?
C79 C78 C80 109.7(4) . . ?
C80 C78 H78 108.1 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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 2.2429(11) . ?
Ni1 N1 1.976(3) . ?
Ni1 C1 1.902(4) . ?
Ni1 C14 1.887(3) . ?
Ni2 Cl2 2.2219(12) . ?
Ni2 N4 1.960(3) . ?
Ni2 C41 1.907(4) . ?
Ni2 C54 1.876(4) . ?
F1 C13 1.318(5) . ?
F2 C13 1.307(5) . ?
F3 C13 1.338(5) . ?
F4 C53 1.339(5) . ?
F5 C53 1.340(5) . ?
F6 C53 1.333(5) . ?
O1 C4 1.386(4) . ?
O1 C12 1.425(5) . ?
O2 C44 1.375(5) . ?
O2 C52 1.439(5) . ?
O3 C82 1.51(2) . ?
O3 C83 1.441(8) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 C82 1.429(17) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.65(3) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
O3A C82A 1.434(9) . ?
O3A C83A 1.450(9) . ?
C81A H81D 0.9600 . ?
C81A H81E 0.9600 . ?
C81A H81F 0.9600 . ?
C81A C82A 1.434(18) . ?
C82A H82C 0.9700 . ?
C82A H82D 0.9700 . ?
C83A H83C 0.9700 . ?
C83A H83D 0.9700 . ?
C83A C84A 1.416(18) . ?
C84A H84D 0.9600 . ?
C84A H84E 0.9600 . ?
C84A H84F 0.9600 . ?
N1 C7 1.365(5) . ?
N1 C11 1.342(5) . ?
N2 C14 1.382(4) . ?
N2 C15 1.382(4) . ?
N2 C17 1.463(5) . ?
N3 C14 1.374(4) . ?
N3 C16 1.385(4) . ?
N3 C29 1.473(4) . ?
N4 C47 1.360(5) . ?
N4 C51 1.349(5) . ?
N5 C54 1.375(4) . ?
N5 C55 1.397(4) . ?
N5 C57 1.469(4) . ?
N6 C54 1.369(4) . ?
N6 C56 1.405(4) . ?
N6 C69 1.459(4) . ?
C1 C2 1.392(5) . ?
C1 C6 1.425(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(5) . ?
C4 C5 1.367(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(5) . ?
C6 C7 1.455(5) . ?
C7 C8 1.397(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(6) . ?
C9 C10 1.386(5) . ?
C9 C13 1.511(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(5) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.343(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(5) . ?
C17 C22 1.408(5) . ?
C18 C19 1.396(5) . ?
C18 C23 1.519(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.404(5) . ?
C22 C26 1.520(6) . ?
C23 H23 0.9800 . ?
C23 C24 1.541(5) . ?
C23 C25 1.521(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.548(5) . ?
C26 C28 1.539(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.407(5) . ?
C29 C34 1.411(5) . ?
C30 C31 1.401(5) . ?
C30 C35 1.523(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.401(5) . ?
C34 C38 1.521(5) . ?
C35 H35 0.9800 . ?
C35 C36 1.541(6) . ?
C35 C37 1.533(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9800 . ?
C38 C39 1.545(5) . ?
C38 C40 1.533(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.413(5) . ?
C41 C46 1.412(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.366(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.395(5) . ?
C44 C45 1.388(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.401(5) . ?
C46 C47 1.472(5) . ?
C47 C48 1.399(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.381(5) . ?
C49 C50 1.382(6) . ?
C49 C53 1.517(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.390(5) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C55 H55 0.9300 . ?
C55 C56 1.332(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.399(5) . ?
C57 C62 1.411(5) . ?
C58 C59 1.398(5) . ?
C58 C63 1.525(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.382(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.375(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.408(5) . ?
C62 C66 1.517(6) . ?
C63 H63 0.9800 . ?
C63 C64 1.533(5) . ?
C63 C65 1.540(5) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66 0.9800 . ?
C66 C67 1.530(6) . ?
C66 C68 1.540(6) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.414(5) . ?
C69 C74 1.405(5) . ?
C70 C71 1.391(5) . ?
C70 C75 1.518(6) . ?
C71 H71 0.9300 . ?
C71 C72 1.381(6) . ?
C72 H72 0.9300 . ?
C72 C73 1.386(6) . ?
C73 H73 0.9300 . ?
C73 C74 1.392(5) . ?
C74 C78 1.516(6) . ?
C75 H75 0.9800 . ?
C75 C76 1.516(6) . ?
C75 C77 1.555(7) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78 0.9800 . ?
C78 C79 1.538(6) . ?
C78 C80 1.552(6) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
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 N1 C7 C6 -11.0(4) . . . . ?
Ni1 N1 C7 C8 168.5(3) . . . . ?
Ni1 N1 C11 C10 -169.9(3) . . . . ?
Ni1 C1 C2 C3 -170.5(3) . . . . ?
Ni1 C1 C6 C5 172.3(3) . . . . ?
Ni1 C1 C6 C7 -2.4(4) . . . . ?
Ni2 N4 C47 C46 2.0(4) . . . . ?
Ni2 N4 C47 C48 178.2(3) . . . . ?
Ni2 N4 C51 C50 -176.1(3) . . . . ?
Ni2 C41 C42 C43 172.9(3) . . . . ?
Ni2 C41 C46 C45 -175.1(2) . . . . ?
Ni2 C41 C46 C47 0.6(4) . . . . ?
Cl1 Ni1 C14 N2 105.7(3) . . . . ?
Cl1 Ni1 C14 N3 -82.2(3) . . . . ?
Cl2 Ni2 C54 N5 69.1(4) . . . . ?
Cl2 Ni2 C54 N6 -113.7(3) . . . . ?
O1 C4 C5 C6 -176.4(3) . . . . ?
O2 C44 C45 C46 -179.8(3) . . . . ?
C82 O3 C83 C84 166.5(18) . . . . ?
C83 O3 C82 C81 -178.4(14) . . . . ?
C82A O3A C83A C84A -61(3) . . . . ?
C83A O3A C82A C81A -157.9(18) . . . . ?
N1 C7 C8 C9 3.4(7) . . . . ?
N2 C15 C16 N3 0.7(4) . . . . ?
N2 C17 C18 C19 -177.6(3) . . . . ?
N2 C17 C18 C23 -1.6(5) . . . . ?
N2 C17 C22 C21 177.0(3) . . . . ?
N2 C17 C22 C26 0.0(5) . . . . ?
N3 C29 C30 C31 -178.8(3) . . . . ?
N3 C29 C30 C35 -0.8(5) . . . . ?
N3 C29 C34 C33 179.4(3) . . . . ?
N3 C29 C34 C38 5.9(5) . . . . ?
N4 C47 C48 C49 -1.9(5) . . . . ?
N5 C55 C56 N6 0.2(4) . . . . ?
N5 C57 C58 C59 177.7(3) . . . . ?
N5 C57 C58 C63 -5.1(5) . . . . ?
N5 C57 C62 C61 -178.2(3) . . . . ?
N5 C57 C62 C66 4.9(5) . . . . ?
N6 C69 C70 C71 -177.7(3) . . . . ?
N6 C69 C70 C75 9.7(5) . . . . ?
N6 C69 C74 C73 178.3(3) . . . . ?
N6 C69 C74 C78 -5.8(6) . . . . ?
C1 Ni1 C14 N2 -78.3(3) . . . . ?
C1 Ni1 C14 N3 93.8(3) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C1 C6 C7 N1 8.8(5) . . . . ?
C1 C6 C7 C8 -170.6(4) . . . . ?
C2 C1 C6 C5 -2.8(5) . . . . ?
C2 C1 C6 C7 -177.5(3) . . . . ?
C2 C3 C4 O1 177.0(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C3 C4 C5 C6 2.6(6) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C4 C5 C6 C7 174.1(4) . . . . ?
C5 C6 C7 N1 -165.9(4) . . . . ?
C5 C6 C7 C8 14.7(7) . . . . ?
C6 C1 C2 C3 3.5(5) . . . . ?
C6 C7 C8 C9 -177.2(4) . . . . ?
C7 N1 C11 C10 2.7(6) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C7 C8 C9 C13 -179.4(4) . . . . ?
C8 C9 C10 C11 -2.9(6) . . . . ?
C8 C9 C13 F1 163.9(4) . . . . ?
C8 C9 C13 F2 40.5(7) . . . . ?
C8 C9 C13 F3 -80.1(5) . . . . ?
C9 C10 C11 N1 1.3(6) . . . . ?
C10 C9 C13 F1 -16.1(6) . . . . ?
C10 C9 C13 F2 -139.5(4) . . . . ?
C10 C9 C13 F3 99.9(5) . . . . ?
C11 N1 C7 C6 175.5(3) . . . . ?
C11 N1 C7 C8 -5.0(6) . . . . ?
C12 O1 C4 C3 -5.6(5) . . . . ?
C12 O1 C4 C5 173.4(3) . . . . ?
C13 C9 C10 C11 177.1(4) . . . . ?
C14 N2 C15 C16 1.0(4) . . . . ?
C14 N2 C17 C18 -75.0(4) . . . . ?
C14 N2 C17 C22 111.8(4) . . . . ?
C14 N3 C16 C15 -2.1(4) . . . . ?
C14 N3 C29 C30 -102.5(4) . . . . ?
C14 N3 C29 C34 83.1(4) . . . . ?
C15 N2 C14 Ni1 171.7(3) . . . . ?
C15 N2 C14 N3 -2.2(4) . . . . ?
C15 N2 C17 C18 94.2(4) . . . . ?
C15 N2 C17 C22 -79.0(4) . . . . ?
C16 N3 C14 Ni1 -170.6(3) . . . . ?
C16 N3 C14 N2 2.6(4) . . . . ?
C16 N3 C29 C30 88.8(4) . . . . ?
C16 N3 C29 C34 -85.6(4) . . . . ?
C17 N2 C14 Ni1 -18.0(5) . . . . ?
C17 N2 C14 N3 168.1(3) . . . . ?
C17 N2 C15 C16 -169.7(3) . . . . ?
C17 C18 C19 C20 2.3(5) . . . . ?
C17 C18 C23 C24 -86.1(4) . . . . ?
C17 C18 C23 C25 150.0(4) . . . . ?
C17 C22 C26 C27 108.8(4) . . . . ?
C17 C22 C26 C28 -128.0(4) . . . . ?
C18 C17 C22 C21 4.1(5) . . . . ?
C18 C17 C22 C26 -172.9(3) . . . . ?
C18 C19 C20 C21 0.5(6) . . . . ?
C19 C18 C23 C24 89.9(4) . . . . ?
C19 C18 C23 C25 -34.0(5) . . . . ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C20 C21 C22 C17 -1.1(5) . . . . ?
C20 C21 C22 C26 176.1(3) . . . . ?
C21 C22 C26 C27 -68.1(4) . . . . ?
C21 C22 C26 C28 55.1(4) . . . . ?
C22 C17 C18 C19 -4.7(5) . . . . ?
C22 C17 C18 C23 171.3(3) . . . . ?
C23 C18 C19 C20 -173.9(3) . . . . ?
C29 N3 C14 Ni1 19.8(5) . . . . ?
C29 N3 C14 N2 -167.0(3) . . . . ?
C29 N3 C16 C15 168.2(3) . . . . ?
C29 C30 C31 C32 1.0(6) . . . . ?
C29 C30 C35 C36 -123.3(4) . . . . ?
C29 C30 C35 C37 112.3(4) . . . . ?
C29 C34 C38 C39 91.3(4) . . . . ?
C29 C34 C38 C40 -145.0(4) . . . . ?
C30 C29 C34 C33 5.1(5) . . . . ?
C30 C29 C34 C38 -168.4(3) . . . . ?
C30 C31 C32 C33 2.1(6) . . . . ?
C31 C30 C35 C36 54.6(4) . . . . ?
C31 C30 C35 C37 -69.8(4) . . . . ?
C31 C32 C33 C34 -1.6(6) . . . . ?
C32 C33 C34 C29 -1.9(6) . . . . ?
C32 C33 C34 C38 171.9(4) . . . . ?
C33 C34 C38 C39 -82.0(4) . . . . ?
C33 C34 C38 C40 41.7(5) . . . . ?
C34 C29 C30 C31 -4.7(5) . . . . ?
C34 C29 C30 C35 173.3(3) . . . . ?
C35 C30 C31 C32 -177.1(4) . . . . ?
C41 Ni2 C54 N5 -101.8(4) . . . . ?
C41 Ni2 C54 N6 75.4(3) . . . . ?
C41 C42 C43 C44 0.2(6) . . . . ?
C41 C46 C47 N4 -1.7(4) . . . . ?
C41 C46 C47 C48 -177.7(3) . . . . ?
C42 C41 C46 C45 -1.2(5) . . . . ?
C42 C41 C46 C47 174.6(3) . . . . ?
C42 C43 C44 O2 179.0(3) . . . . ?
C42 C43 C44 C45 0.2(5) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C44 C45 C46 C41 1.6(5) . . . . ?
C44 C45 C46 C47 -173.8(3) . . . . ?
C45 C46 C47 N4 174.0(3) . . . . ?
C45 C46 C47 C48 -2.0(5) . . . . ?
C46 C41 C42 C43 0.2(5) . . . . ?
C46 C47 C48 C49 173.8(3) . . . . ?
C47 N4 C51 C50 2.0(5) . . . . ?
C47 C48 C49 C50 2.1(6) . . . . ?
C47 C48 C49 C53 -176.6(4) . . . . ?
C48 C49 C50 C51 -0.3(6) . . . . ?
C48 C49 C53 F4 -62.1(5) . . . . ?
C48 C49 C53 F5 56.5(5) . . . . ?
C48 C49 C53 F6 177.0(4) . . . . ?
C49 C50 C51 N4 -1.8(6) . . . . ?
C50 C49 C53 F4 119.3(4) . . . . ?
C50 C49 C53 F5 -122.2(4) . . . . ?
C50 C49 C53 F6 -1.6(6) . . . . ?
C51 N4 C47 C46 -176.3(3) . . . . ?
C51 N4 C47 C48 -0.1(5) . . . . ?
C52 O2 C44 C43 165.6(3) . . . . ?
C52 O2 C44 C45 -15.7(5) . . . . ?
C53 C49 C50 C51 178.4(4) . . . . ?
C54 N5 C55 C56 0.5(4) . . . . ?
C54 N5 C57 C58 -90.5(4) . . . . ?
C54 N5 C57 C62 91.2(4) . . . . ?
C54 N6 C56 C55 -0.9(4) . . . . ?
C54 N6 C69 C70 68.1(5) . . . . ?
C54 N6 C69 C74 -115.5(4) . . . . ?
C55 N5 C54 Ni2 176.7(3) . . . . ?
C55 N5 C54 N6 -1.0(4) . . . . ?
C55 N5 C57 C58 73.7(4) . . . . ?
C55 N5 C57 C62 -104.7(4) . . . . ?
C56 N6 C54 Ni2 -176.6(3) . . . . ?
C56 N6 C54 N5 1.2(4) . . . . ?
C56 N6 C69 C70 -103.1(4) . . . . ?
C56 N6 C69 C74 73.3(5) . . . . ?
C57 N5 C54 Ni2 -17.8(6) . . . . ?
C57 N5 C54 N6 164.5(3) . . . . ?
C57 N5 C55 C56 -165.7(3) . . . . ?
C57 C58 C59 C60 1.4(5) . . . . ?
C57 C58 C63 C64 139.0(4) . . . . ?
C57 C58 C63 C65 -97.4(4) . . . . ?
C57 C62 C66 C67 -164.5(3) . . . . ?
C57 C62 C66 C68 71.8(5) . . . . ?
C58 C57 C62 C61 3.6(5) . . . . ?
C58 C57 C62 C66 -173.3(3) . . . . ?
C58 C59 C60 C61 1.6(6) . . . . ?
C59 C58 C63 C64 -43.8(5) . . . . ?
C59 C58 C63 C65 79.8(4) . . . . ?
C59 C60 C61 C62 -2.1(6) . . . . ?
C60 C61 C62 C57 -0.4(5) . . . . ?
C60 C61 C62 C66 176.5(3) . . . . ?
C61 C62 C66 C67 18.8(5) . . . . ?
C61 C62 C66 C68 -104.9(4) . . . . ?
C62 C57 C58 C59 -4.1(5) . . . . ?
C62 C57 C58 C63 173.2(3) . . . . ?
C63 C58 C59 C60 -175.9(3) . . . . ?
C69 N6 C54 Ni2 11.2(5) . . . . ?
C69 N6 C54 N5 -171.0(3) . . . . ?
C69 N6 C56 C55 171.4(4) . . . . ?
C69 C70 C71 C72 -1.9(6) . . . . ?
C69 C70 C75 C76 -153.3(4) . . . . ?
C69 C70 C75 C77 82.6(5) . . . . ?
C69 C74 C78 C79 135.5(4) . . . . ?
C69 C74 C78 C80 -101.9(4) . . . . ?
C70 C69 C74 C73 -5.4(6) . . . . ?
C70 C69 C74 C78 170.5(4) . . . . ?
C70 C71 C72 C73 -2.5(6) . . . . ?
C71 C70 C75 C76 34.5(6) . . . . ?
C71 C70 C75 C77 -89.7(5) . . . . ?
C71 C72 C73 C74 3.1(6) . . . . ?
C72 C73 C74 C69 0.7(6) . . . . ?
C72 C73 C74 C78 -175.3(4) . . . . ?
C73 C74 C78 C79 -48.8(5) . . . . ?
C73 C74 C78 C80 73.9(5) . . . . ?
C74 C69 C70 C71 6.0(6) . . . . ?
C74 C69 C70 C75 -166.6(4) . . . . ?
C75 C70 C71 C72 170.7(4) . . . . ?
