#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:47:25 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128851.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_7128851
loop_
_publ_author_name
'Pandey, Pragati'
'Bera, Jitendra K.'
_publ_section_title
;
 Hydrosilylative reduction of primary amides to primary amines catalyzed
 by a terminal [Ni-OH] complex.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9204
_journal_page_last               9207
_journal_paper_doi               10.1039/d1cc03537a
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_sum            'C36 H47 F6 N9 Ni O5 S2'
_chemical_formula_weight         922.65
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-08 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   23.6705(11)
_cell_length_b                   23.6705(11)
_cell_length_c                   16.1646(8)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.35
_cell_volume                     7843.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            95940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.096
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         2.133
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6119
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 3053 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9299
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0676P)²+0.4831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7523
_reflns_number_total             9299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03537a2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
'Adding full bibliography for 7128847--7128851.cif.'
_cod_original_cell_volume        7843.5(8)
_cod_database_code               7128851
_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_min   0.891
_shelx_estimated_absorpt_t_max   0.900
_exptl_absorpt_special_details   SADABS
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
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 0.02960(3) 0.63656(3) 0.07236(4) 0.02813(18) Uani 1 1 d . . . . .
S1 S -0.04773(6) 0.65196(7) 0.20610(9) 0.0388(4) Uani 1 1 d . . . . .
S2 S -0.09633(6) 0.38400(7) 0.06031(10) 0.0400(4) Uani 1 1 d . . . . .
N5 N 0.10466(18) 0.60979(19) -0.0458(3) 0.0281(9) Uani 1 1 d . . . . .
N1 N 0.02498(18) 0.73070(18) -0.0495(3) 0.0282(10) Uani 1 1 d . . . . .
F4 F -0.17291(17) 0.30844(17) 0.1778(2) 0.0634(11) Uani 1 1 d . . . . .
F6 F -0.21898(14) 0.34502(17) 0.0975(2) 0.0542(9) Uani 1 1 d . . . . .
O3 O -0.12154(19) 0.33544(17) -0.0013(3) 0.0481(10) Uani 1 1 d . . . . .
N6 N -0.08295(19) 0.45155(19) 0.0252(3) 0.0310(10) Uani 1 1 d . . . . .
H6A H -0.061630 0.486189 0.056808 0.037 Uiso 1 1 calc R U . . .
N2 N 0.08808(19) 0.77087(19) 0.0553(3) 0.0339(10) Uani 1 1 d . . . . .
C11 C -0.0901(2) 0.6692(2) -0.0890(3) 0.0303(12) Uani 1 1 d . . . . .
O2 O -0.09292(18) 0.6027(2) 0.1509(3) 0.0546(11) Uani 1 1 d . . . . .
N9 N 0.0707(2) 0.5390(3) 0.2240(3) 0.0564(15) Uani 1 1 d . . . . .
C33 C -0.1776(2) 0.4322(2) -0.0632(3) 0.0309(12) Uani 1 1 d . . . . .
H33 H -0.198332 0.386241 -0.042736 0.037 Uiso 1 1 calc R U . . .
N8 N 0.0409(2) 0.5487(2) 0.1751(3) 0.0430(12) Uani 1 1 d . . . . .
C10 C -0.0253(2) 0.6893(2) -0.1083(3) 0.0280(11) Uani 1 1 d . . . . .
C22 C 0.2059(2) 0.7046(2) 0.0034(3) 0.0319(12) Uani 1 1 d . . . . .
C27 C 0.1628(2) 0.6382(2) 0.0059(3) 0.0311(12) Uani 1 1 d . . . . .
N4 N 0.00351(18) 0.56182(18) -0.0797(3) 0.0282(10) Uani 1 1 d . . . . .
C32 C -0.1041(2) 0.4607(2) -0.0586(3) 0.0288(11) Uani 1 1 d . . . . .
H32 H -0.090794 0.438682 -0.100655 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0351(2) 0.5442(3) -0.1377(4) 0.0358(12) Uani 1 1 d . . . . .
H21 H 0.015585 0.516027 -0.183648 0.043 Uiso 1 1 calc R U . . .
O4 O -0.04414(18) 0.39344(19) 0.1129(3) 0.0536(11) Uani 1 1 d . . . . .
C35 C -0.1998(3) 0.4296(3) -0.1537(4) 0.0417(14) Uani 1 1 d . . . . .
H35A H -0.179458 0.473921 -0.176257 0.063 Uiso 1 1 calc R U . . .
H35B H -0.247405 0.409842 -0.155443 0.063 Uiso 1 1 calc R U . . .
H35C H -0.186794 0.403334 -0.186869 0.063 Uiso 1 1 calc R U . . .
C3 C 0.0940(3) 0.8232(3) 0.0092(4) 0.0413(14) Uani 1 1 d . . . . .
H3 H 0.120999 0.868177 0.021748 0.050 Uiso 1 1 calc R U . . .
C2 C 0.0551(2) 0.7987(3) -0.0550(4) 0.0386(13) Uani 1 1 d . . . . .
H2 H 0.048563 0.822695 -0.097293 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1219(3) 0.7729(3) 0.1307(3) 0.0376(13) Uani 1 1 d . . . . .
H4A H 0.154592 0.818671 0.143833 0.045 Uiso 1 1 calc R U . . .
H4B H 0.145148 0.748272 0.122855 0.045 Uiso 1 1 calc R U . . .
C15 C -0.0070(2) 0.6758(2) -0.1842(3) 0.0280(11) Uani 1 1 d . . . . .
N3 N 0.0238(2) 0.6768(2) 0.1766(3) 0.0397(11) Uani 1 1 d . . . . .
F5 F -0.15029(18) 0.40787(18) 0.1871(2) 0.0620(10) Uani 1 1 d . . . . .
C19 C 0.0465(2) 0.6029(2) -0.0233(3) 0.0288(12) Uani 1 1 d . . . . .
N7 N 0.0085(2) 0.5553(2) 0.1241(3) 0.0367(11) Uani 1 1 d . . . . .
C1 C 0.0456(2) 0.7136(2) 0.0199(3) 0.0313(12) Uani 1 1 d . . . . .
C25 C 0.2268(3) 0.6232(3) 0.1066(4) 0.0446(15) Uani 1 1 d . . . . .
H25 H 0.234707 0.595295 0.140876 0.054 Uiso 1 1 calc R U . . .
O1 O -0.06055(19) 0.7013(2) 0.2320(3) 0.0595(12) Uani 1 1 d . . . . .
C12 C -0.1368(3) 0.6342(3) -0.1479(4) 0.0346(13) Uani 1 1 d . . . . .
H12 H -0.181174 0.619722 -0.135470 0.042 Uiso 1 1 calc R U . . .
C13 C -0.1212(3) 0.6193(3) -0.2252(3) 0.0355(13) Uani 1 1 d . . . . .
C26 C 0.1728(2) 0.5958(2) 0.0547(4) 0.0363(13) Uani 1 1 d . . . . .
C23 C 0.2589(2) 0.7294(3) 0.0567(4) 0.0434(14) Uani 1 1 d . . . . .
H23 H 0.288836 0.774974 0.056605 0.052 Uiso 1 1 calc R U . . .
C36 C -0.1632(3) 0.3602(3) 0.1341(4) 0.0450(15) Uani 1 1 d . . . . .
C5 C 0.0740(3) 0.7435(3) 0.2018(4) 0.0475(15) Uani 1 1 d . . . . .
H5 H 0.052681 0.770254 0.211564 0.057 Uiso 1 1 calc R U . . .
C17 C -0.1079(3) 0.6856(3) -0.0077(3) 0.0409(14) Uani 1 1 d . . . . .
H17A H -0.153861 0.673898 -0.008473 0.061 Uiso 1 1 calc R U . . .
H17B H -0.080549 0.732534 0.002566 0.061 Uiso 1 1 calc R U . . .
H17C H -0.100843 0.661287 0.036240 0.061 Uiso 1 1 calc R U . . .
C31 C -0.0674(2) 0.5339(2) -0.0751(3) 0.0268(11) Uani 1 1 d . . . . .
H31A H -0.082982 0.542388 -0.127889 0.032 Uiso 1 1 calc R U . . .
H31B H -0.077516 0.556091 -0.030523 0.032 Uiso 1 1 calc R U . . .
C14 C -0.0558(3) 0.6407(2) -0.2415(3) 0.0339(12) Uani 1 1 d . . . . .
H14 H -0.044202 0.630905 -0.293661 0.041 Uiso 1 1 calc R U . . .
C34 C -0.2019(3) 0.4681(3) -0.0087(4) 0.0415(14) Uani 1 1 d . . . . .
H34A H -0.181402 0.513821 -0.026029 0.062 Uiso 1 1 calc R U . . .
H34B H -0.190684 0.465898 0.049111 0.062 Uiso 1 1 calc R U . . .
H34C H -0.249408 0.447636 -0.014067 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2695(3) 0.6899(3) 0.1102(4) 0.0472(15) Uani 1 1 d . . . . .
C28 C 0.1287(3) 0.5225(3) 0.0496(4) 0.0489(16) Uani 1 1 d . . . . .
H28A H 0.146948 0.504433 0.010194 0.073 Uiso 1 1 calc R U . . .
H28B H 0.085237 0.512504 0.030875 0.073 Uiso 1 1 calc R U . . .
H28C H 0.125244 0.503186 0.104248 0.073 Uiso 1 1 calc R U . . .
C18 C -0.1727(3) 0.5822(3) -0.2891(3) 0.0453(15) Uani 1 1 d . . . . .
H18A H -0.154961 0.598562 -0.344323 0.068 Uiso 1 1 calc R U . . .
H18B H -0.210271 0.588048 -0.279118 0.068 Uiso 1 1 calc R U . . .
H18C H -0.186452 0.535723 -0.285577 0.068 Uiso 1 1 calc R U . . .
C20 C 0.0976(2) 0.5741(2) -0.1168(3) 0.0352(13) Uani 1 1 d . . . . .
H20 H 0.131337 0.571554 -0.145262 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0628(2) 0.7008(3) -0.2072(4) 0.0381(13) Uani 1 1 d . . . . .
H16A H 0.065264 0.689493 -0.264899 0.057 Uiso 1 1 calc R U . . .
H16B H 0.081353 0.680930 -0.171124 0.057 Uiso 1 1 calc R U . . .
H16C H 0.087485 0.748309 -0.200655 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1502(4) 0.7102(4) 0.2725(5) 0.085(3) Uani 1 1 d . . . . .
H7A H 0.192911 0.741125 0.249255 0.127 Uiso 1 1 calc R U . . .
H7B H 0.127374 0.672922 0.235059 0.127 Uiso 1 1 calc R U . . .
H7C H 0.155996 0.694950 0.326472 0.127 Uiso 1 1 calc R U . . .
C29 C 0.1965(3) 0.7481(2) -0.0564(4) 0.0405(14) Uani 1 1 d . . . . .
H29A H 0.227731 0.793826 -0.043726 0.061 Uiso 1 1 calc R U . . .
H29B H 0.151971 0.740462 -0.051268 0.061 Uiso 1 1 calc R U . . .
H29C H 0.203670 0.738219 -0.112999 0.061 Uiso 1 1 calc R U . . .
C8 C 0.1544(4) 0.8142(4) 0.3118(5) 0.100(3) Uani 1 1 d . . . . .
H8A H 0.169040 0.814473 0.368593 0.150 Uiso 1 1 calc R U . . .
H8B H 0.129483 0.837067 0.309983 0.150 Uiso 1 1 calc R U . . .
H8C H 0.192413 0.836284 0.275302 0.150 Uiso 1 1 calc R U . . .
C30 C 0.3258(3) 0.7194(3) 0.1710(5) 0.063(2) Uani 1 1 d . . . . .
H30A H 0.366754 0.745443 0.140844 0.095 Uiso 1 1 calc R U . . .
H30B H 0.327476 0.684519 0.201388 0.095 Uiso 1 1 calc R U . . .
H30C H 0.319397 0.747469 0.209967 0.095 Uiso 1 1 calc R U . . .
C6 C 0.1108(3) 0.7432(4) 0.2828(4) 0.070(2) Uani 1 1 d . . . . .
H6 H 0.077397 0.719373 0.326633 0.084 Uiso 1 1 calc R U . . .
C9 C -0.06238(19) 0.6055(2) 0.3031(3) 0.066(2) Uani 1 1 d D . . . .
F1 F -0.1249(2) 0.5712(4) 0.3219(7) 0.065(2) Uani 0.519(8) 1 d D U P A 1
F2 F -0.0340(3) 0.6533(3) 0.3614(4) 0.0650(19) Uani 0.519(8) 1 d D U P A 1
F3 F -0.0344(4) 0.5696(4) 0.3100(5) 0.076(2) Uani 0.519(8) 1 d D U P A 1
F1A F -0.1199(3) 0.5922(5) 0.3337(8) 0.061(2) Uani 0.481(8) 1 d D U P A 2
F2A F -0.0181(4) 0.6270(5) 0.3610(5) 0.092(3) Uani 0.481(8) 1 d D U P A 2
F3A F -0.0706(4) 0.5479(3) 0.2747(5) 0.067(2) Uani 0.481(8) 1 d D 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C1 Ni1 C19 93.4(2) . . ?
C1 Ni1 N7 176.9(2) . . ?
C19 Ni1 N7 86.4(2) . . ?
C1 Ni1 N3 86.9(2) . . ?
C19 Ni1 N3 172.6(2) . . ?
N7 Ni1 N3 93.7(2) . . ?
O1 S1 O2 118.5(3) . . ?
O1 S1 N3 114.9(3) . . ?
O2 S1 N3 110.1(2) . . ?
O1 S1 C9 100.8(3) . . ?
O2 S1 C9 101.7(2) . . ?
N3 S1 C9 109.2(2) . . ?
O3 S2 O4 122.1(3) . . ?
O3 S2 N6 111.3(2) . . ?
O4 S2 N6 109.8(2) . . ?
O3 S2 C36 105.1(3) . . ?
O4 S2 C36 102.0(3) . . ?
N6 S2 C36 104.6(3) . . ?
C19 N5 C20 110.1(4) . . ?
C19 N5 C27 124.8(4) . . ?
C20 N5 C27 123.8(4) . . ?
C1 N1 C2 110.0(4) . . ?
C1 N1 C10 129.2(4) . . ?
C2 N1 C10 120.5(4) . . ?
C32 N6 S2 124.2(3) . . ?
C32 N6 H6A 117.9 . . ?
S2 N6 H6A 117.9 . . ?
C1 N2 C3 111.1(5) . . ?
C1 N2 C4 120.9(4) . . ?
C3 N2 C4 127.9(4) . . ?
C12 C11 C10 117.7(5) . . ?
C12 C11 C17 121.4(4) . . ?
C10 C11 C17 120.9(5) . . ?
C32 C33 C34 113.0(4) . . ?
C32 C33 C35 110.9(4) . . ?
C34 C33 C35 110.7(4) . . ?
C32 C33 H33 107.3 . . ?
C34 C33 H33 107.3 . . ?
C35 C33 H33 107.3 . . ?
N9 N8 N7 176.6(6) . . ?
C15 C10 C11 122.4(5) . . ?
C15 C10 N1 119.1(4) . . ?
C11 C10 N1 118.3(4) . . ?
C27 C22 C23 117.4(5) . . ?
C27 C22 C29 121.2(5) . . ?
C23 C22 C29 121.4(5) . . ?
C22 C27 C26 123.0(5) . . ?
C22 C27 N5 120.0(4) . . ?
C26 C27 N5 117.1(4) . . ?
C19 N4 C21 110.3(4) . . ?
C19 N4 C31 124.9(4) . . ?
C21 N4 C31 124.5(4) . . ?
N6 C32 C33 111.9(4) . . ?
N6 C32 C31 106.3(4) . . ?
C33 C32 C31 111.9(4) . . ?
N6 C32 H32 108.9 . . ?
C33 C32 H32 108.9 . . ?
C31 C32 H32 108.9 . . ?
C20 C21 N4 107.0(5) . . ?
C20 C21 H21 126.5 . . ?
N4 C21 H21 126.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C3 N2 107.0(5) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C3 C2 N1 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
N2 C4 C5 110.5(4) . . ?
N2 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C14 C15 C10 117.7(5) . . ?
C14 C15 C16 119.6(5) . . ?
C10 C15 C16 122.6(5) . . ?
C5 N3 S1 117.2(4) . . ?
C5 N3 Ni1 122.4(3) . . ?
S1 N3 Ni1 113.8(2) . . ?
N4 C19 N5 105.1(4) . . ?
N4 C19 Ni1 128.2(3) . . ?
N5 C19 Ni1 126.3(4) . . ?
N8 N7 Ni1 124.9(4) . . ?
N2 C1 N1 104.4(4) . . ?
N2 C1 Ni1 118.3(4) . . ?
N1 C1 Ni1 137.3(4) . . ?
C24 C25 C26 122.4(5) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C11 C12 C13 122.4(5) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 117.6(5) . . ?
C14 C13 C18 120.9(5) . . ?
C12 C13 C18 121.6(5) . . ?
C27 C26 C25 117.0(5) . . ?
C27 C26 C28 121.9(5) . . ?
C25 C26 C28 121.0(5) . . ?
C24 C23 C22 122.2(5) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
F6 C36 F5 107.1(5) . . ?
F6 C36 F4 107.3(4) . . ?
F5 C36 F4 107.5(5) . . ?
F6 C36 S2 112.6(4) . . ?
F5 C36 S2 111.3(4) . . ?
F4 C36 S2 110.7(4) . . ?
N3 C5 C4 107.3(4) . . ?
N3 C5 C6 112.0(5) . . ?
C4 C5 C6 110.2(5) . . ?
N3 C5 H5 109.1 . . ?
C4 C5 H5 109.1 . . ?
C6 C5 H5 109.1 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C31 C32 113.4(4) . . ?
N4 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N4 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C15 C14 C13 122.2(5) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C24 C23 117.8(5) . . ?
C25 C24 C30 121.7(6) . . ?
C23 C24 C30 120.5(5) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 N5 107.4(5) . . ?
C21 C20 H20 126.3 . . ?
N5 C20 H20 126.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C6 C8 110.6(6) . . ?
C7 C6 C5 113.6(6) . . ?
C8 C6 C5 108.5(7) . . ?
C7 C6 H6 108.0 . . ?
C8 C6 H6 108.0 . . ?
C5 C6 H6 108.0 . . ?
F3 C9 F1 110.8(4) . . ?
F2A C9 F1A 110.7(4) . . ?
F2A C9 F3A 108.6(4) . . ?
F1A C9 F3A 105.9(4) . . ?
F3 C9 F2 106.2(4) . . ?
F1 C9 F2 106.7(4) . . ?
F2A C9 S1 120.1(5) . . ?
F3 C9 S1 116.8(4) . . ?
F1 C9 S1 112.4(6) . . ?
F1A C9 S1 108.7(6) . . ?
F3A C9 S1 101.6(4) . . ?
F2 C9 S1 102.9(4) . . ?
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 C1 1.871(5) . ?
Ni1 C19 1.873(5) . ?
Ni1 N7 1.920(5) . ?
Ni1 N3 1.973(4) . ?
S1 O1 1.409(4) . ?
S1 O2 1.432(4) . ?
S1 N3 1.563(4) . ?
S1 C9 1.847(5) . ?
S2 O3 1.408(4) . ?
S2 O4 1.422(4) . ?
S2 N6 1.572(4) . ?
S2 C36 1.831(6) . ?
N5 C19 1.352(6) . ?
N5 C20 1.383(6) . ?
N5 C27 1.457(6) . ?
N1 C1 1.362(7) . ?
N1 C2 1.400(6) . ?
N1 C10 1.455(6) . ?
F4 C36 1.330(6) . ?
F6 C36 1.323(6) . ?
N6 C32 1.497(7) . ?
N6 H6A 0.8800 . ?
N2 C1 1.346(6) . ?
N2 C3 1.392(7) . ?
N2 C4 1.445(7) . ?
C11 C12 1.376(7) . ?
C11 C10 1.395(7) . ?
C11 C17 1.489(7) . ?
N9 N8 1.155(7) . ?
C33 C32 1.520(7) . ?
C33 C34 1.524(7) . ?
C33 C35 1.546(8) . ?
C33 H33 1.0000 . ?
N8 N7 1.190(6) . ?
C10 C15 1.390(7) . ?
C22 C27 1.381(7) . ?
C22 C23 1.386(7) . ?
C22 C29 1.508(7) . ?
C27 C26 1.388(7) . ?
N4 C19 1.350(6) . ?
N4 C21 1.386(7) . ?
N4 C31 1.466(6) . ?
C32 C31 1.523(7) . ?
C32 H32 1.0000 . ?
C21 C20 1.326(7) . ?
C21 H21 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C3 C2 1.313(8) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C4 C5 1.517(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C15 C14 1.388(7) . ?
C15 C16 1.497(7) . ?
N3 C5 1.483(7) . ?
F5 C36 1.325(7) . ?
C25 C24 1.386(8) . ?
C25 C26 1.389(8) . ?
C25 H25 0.9500 . ?
C12 C13 1.398(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(7) . ?
C13 C18 1.501(8) . ?
C26 C28 1.514(7) . ?
C23 C24 1.386(8) . ?
C23 H23 0.9500 . ?
C5 C6 1.575(9) . ?
C5 H5 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C14 H14 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C24 C30 1.515(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 C6 1.494(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C8 C6 1.542(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C6 H6 1.0000 . ?
C9 F2A 1.304(5) . ?
C9 F3 1.317(5) . ?
C9 F1 1.319(5) . ?
C9 F1A 1.331(5) . ?
C9 F3A 1.356(5) . ?
C9 F2 1.364(5) . ?
