# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1952208'
loop_
_audit_author_name
_audit_author_address
'Jitendra K. Bera' 'Indian Institute of Technology Kanpur'
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 F6 N6 Ni O5 S2'
_chemical_formula_weight         881.63

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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.9598(7)
_cell_length_b                   12.3574(7)
_cell_length_c                   28.0107(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4139.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.13

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.644
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50886
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10258
_reflns_number_gt                8063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  ciftab
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+1.6541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.016(15)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         10258
_refine_ls_number_parameters     524
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.82612(4) 0.96453(4) 0.11012(2) 0.01775(11) Uani 1 1 d . . . . .
S2 S 1.07540(8) 0.93004(9) 0.10826(4) 0.0272(2) Uani 1 1 d . . . . .
S1 S 0.77438(12) 1.36947(9) 0.14788(4) 0.0349(3) Uani 1 1 d . . . . .
N6 N 0.9627(3) 0.8833(3) 0.12708(11) 0.0215(8) Uani 1 1 d . . . . .
C15 C 0.8239(4) 1.3378(3) 0.03149(14) 0.0253(9) Uani 1 1 d . . . . .
H15 H 0.844182 1.408134 0.046873 0.030 Uiso 1 1 calc R U . . .
F1 F 0.5550(3) 1.3749(4) 0.13944(13) 0.0785(12) Uani 1 1 d . . . . .
C25 C 0.8216(4) 1.0386(4) -0.06853(13) 0.0296(9) Uani 1 1 d . . . . .
H25 H 0.886161 1.070061 -0.082565 0.036 Uiso 1 1 calc R U . . .
N5 N 0.7904(3) 0.7496(3) 0.08889(11) 0.0174(7) Uani 1 1 d . . . . .
N1 N 0.5921(3) 0.9880(3) 0.13124(11) 0.0209(7) Uani 1 1 d . . . . .
C1A C 0.7841(3) 0.8500(3) 0.07148(13) 0.0170(8) Uani 1 1 d . . . . .
F5 F 1.0965(2) 1.0417(3) 0.18802(10) 0.0597(10) Uani 1 1 d . . . . .
N4 N 0.7491(3) 0.8382(3) 0.02557(11) 0.0173(7) Uani 1 1 d . . . . .
N2 N 0.6456(3) 1.1050(3) 0.07924(11) 0.0202(7) Uani 1 1 d . . . . .
N3 N 0.7826(3) 1.2723(3) 0.11403(13) 0.0237(7) Uani 1 1 d D . . . .
O3 O 1.0547(3) 1.0304(3) 0.08375(11) 0.0346(7) Uani 1 1 d . . . . .
C9 C 0.5470(3) 0.8030(4) 0.15705(14) 0.0244(9) Uani 1 1 d . . . . .
O4 O 1.1491(3) 0.8517(3) 0.08743(11) 0.0381(8) Uani 1 1 d . . . . .
F6 F 1.2375(2) 1.0481(3) 0.14126(12) 0.0588(9) Uani 1 1 d . . . . .
C21 C 0.7384(3) 0.9208(3) -0.01124(13) 0.0190(8) Uani 1 1 d . . . . .
C19 C 0.7587(3) 0.6735(3) 0.05521(14) 0.0221(9) Uani 1 1 d . . . . .
H19 H 0.755090 0.597328 0.059496 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8353(3) 0.9635(3) -0.03173(13) 0.0235(8) Uani 1 1 d . . . . .
C1 C 0.6818(3) 1.0208(3) 0.10533(13) 0.0191(8) Uani 1 1 d . . . . .
C20 C 0.7342(3) 0.7286(3) 0.01540(15) 0.0219(9) Uani 1 1 d . . . . .
H20 H 0.711085 0.698664 -0.014233 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7171(3) 1.1667(3) 0.04721(14) 0.0224(9) Uani 1 1 d . . . . .
H13A H 0.680762 1.171363 0.015518 0.027 Uiso 1 1 calc R U . . .
H13B H 0.788807 1.127787 0.043141 0.027 Uiso 1 1 calc R U . . .
F3 F 0.6129(3) 1.2773(3) 0.19778(14) 0.0761(12) Uani 1 1 d . . . . .
C2 C 0.5337(4) 1.1258(4) 0.08925(15) 0.0259(9) Uani 1 1 d . . . . .
H2 H 0.488988 1.181307 0.075613 0.031 Uiso 1 1 calc R U . . .
O2 O 0.8427(3) 1.3555(3) 0.18896(12) 0.0496(10) Uani 1 1 d . . . . .
C8 C 0.5557(4) 0.7234(4) 0.19141(15) 0.0310(10) Uani 1 1 d . . . . .
H8 H 0.524922 0.654033 0.184974 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7411(4) 1.2810(3) 0.06520(14) 0.0231(9) Uani 1 1 d . . . . .
H14 H 0.669501 1.322835 0.065542 0.028 Uiso 1 1 calc R U . . .
C31 C 0.9578(3) 0.7647(3) 0.13909(14) 0.0242(9) Uani 1 1 d . . . . .
H31 H 1.000392 0.723920 0.114197 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5939(3) 0.9042(4) 0.16708(14) 0.0246(9) Uani 1 1 d . . . . .
F4 F 1.2103(3) 0.9078(3) 0.18378(13) 0.0669(10) Uani 1 1 d . . . . .
C10 C 0.4901(4) 0.7798(4) 0.11064(16) 0.0293(9) Uani 1 1 d . . . . .
H10A H 0.545886 0.776993 0.085031 0.044 Uiso 1 1 calc R U . . .
H10B H 0.435762 0.837026 0.103788 0.044 Uiso 1 1 calc R U . . .
H10C H 0.451442 0.710004 0.112682 0.044 Uiso 1 1 calc R U . . .
C32 C 1.0089(4) 0.7381(4) 0.18843(16) 0.0362(12) Uani 1 1 d . . . . .
H32 H 1.087443 0.765835 0.188199 0.043 Uiso 1 1 calc R U . . .
C30 C 0.8356(3) 0.7301(3) 0.13648(13) 0.0209(8) Uani 1 1 d . . . . .
H30A H 0.829398 0.652181 0.144270 0.025 Uiso 1 1 calc R U . . .
H30B H 0.791558 0.771177 0.160293 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6485(4) 0.8439(4) 0.24431(15) 0.0358(12) Uani 1 1 d . . . . .
H6 H 0.681574 0.857911 0.274513 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5009(3) 1.0533(3) 0.12152(13) 0.0235(9) Uani 1 1 d . . . . .
H3 H 0.428502 1.047474 0.135274 0.028 Uiso 1 1 calc R U . . .
F2 F 0.6160(4) 1.4497(3) 0.20322(12) 0.0800(12) Uani 1 1 d . . . . .
C18 C 0.6319(5) 1.3663(5) 0.17376(19) 0.0526(16) Uani 1 1 d . . . . .
C28 C 0.5276(3) 0.9029(4) -0.00549(15) 0.0277(10) Uani 1 1 d . . . . .
H28A H 0.462265 0.930511 -0.022725 0.041 Uiso 1 1 calc R U . . .
H28B H 0.523001 0.924454 0.028114 0.041 Uiso 1 1 calc R U . . .
H28C H 0.529305 0.823734 -0.007699 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6318(3) 0.9485(3) -0.02714(13) 0.0231(9) Uani 1 1 d . . . . .
C16 C 0.7703(4) 1.3653(4) -0.01671(16) 0.0365(11) Uani 1 1 d . . . . .
H16A H 0.819612 1.414103 -0.034523 0.055 Uiso 1 1 calc R U . . .
H16B H 0.698057 1.400767 -0.011374 0.055 Uiso 1 1 calc R U . . .
H16C H 0.758932 1.298687 -0.035049 0.055 Uiso 1 1 calc R U . . .
C27 C 0.9505(4) 0.9312(4) -0.01633(16) 0.0304(11) Uani 1 1 d . . . . .
H27A H 0.972696 0.974390 0.011443 0.046 Uiso 1 1 calc R U . . .
H27B H 1.003178 0.943873 -0.042534 0.046 Uiso 1 1 calc R U . . .
H27C H 0.950926 0.854304 -0.007821 0.046 Uiso 1 1 calc R U . . .
C35 C 1.1596(4) 0.9831(5) 0.15885(17) 0.0413(13) Uani 1 1 d . . . . .
C23 C 0.6239(4) 1.0223(4) -0.06439(13) 0.0266(9) Uani 1 1 d . . . . .
H23 H 0.551817 1.041448 -0.075905 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6077(4) 0.7409(4) 0.23505(16) 0.0325(11) Uani 1 1 d . . . . .
C24 C 0.7169(4) 1.0689(4) -0.08537(15) 0.0302(10) Uani 1 1 d . . . . .
C12 C 0.6224(5) 0.6510(5) 0.27060(18) 0.0498(15) Uani 1 1 d . . . . .
H12A H 0.689962 0.609735 0.262791 0.075 Uiso 1 1 calc R U . . .
H12B H 0.557252 0.602992 0.269467 0.075 Uiso 1 1 calc R U . . .
H12C H 0.629624 0.681617 0.302726 0.075 Uiso 1 1 calc R U . . .
C5 C 0.6427(3) 0.9274(4) 0.21113(14) 0.0279(10) Uani 1 1 d . . . . .
C17 C 0.9324(4) 1.2748(4) 0.02494(16) 0.0310(10) Uani 1 1 d . . . . .
H17A H 0.959401 1.249939 0.056104 0.047 Uiso 1 1 calc R U . . .
H17B H 0.988753 1.321758 0.010243 0.047 Uiso 1 1 calc R U . . .
H17C H 0.918850 1.212163 0.004272 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7044(5) 1.1508(4) -0.12526(16) 0.0457(14) Uani 1 1 d . . . . .
H29A H 0.778453 1.176581 -0.134971 0.069 Uiso 1 1 calc R U . . .
H29B H 0.659441 1.211992 -0.114043 0.069 Uiso 1 1 calc R U . . .
H29C H 0.667220 1.116659 -0.152570 0.069 Uiso 1 1 calc R U . . .
C34 C 1.0155(5) 0.6156(5) 0.1956(2) 0.0524(16) Uani 1 1 d . . . . .
H34A H 1.056993 0.599734 0.224895 0.079 Uiso 1 1 calc R U . . .
H34B H 1.053869 0.582659 0.168277 0.079 Uiso 1 1 calc R U . . .
H34C H 0.939733 0.585841 0.198064 0.079 Uiso 1 1 calc R U . . .
C33 C 0.9495(4) 0.7929(5) 0.22944(16) 0.0452(14) Uani 1 1 d . . . . .
H33A H 0.939456 0.869857 0.222094 0.068 Uiso 1 1 calc R U . . .
H33B H 0.994230 0.785425 0.258559 0.068 Uiso 1 1 calc R U . . .
H33C H 0.876240 0.759089 0.234244 0.068 Uiso 1 1 calc R U . . .
O5 O 0.8704(3) 1.0913(2) 0.14573(11) 0.0282(7) Uani 1 1 d D . . . .
O1 O 0.7738(4) 1.4731(3) 0.12464(11) 0.0571(11) Uani 1 1 d . . . . .
C11 C 0.6859(4) 1.0371(4) 0.22470(15) 0.0394(11) Uani 1 1 d . . . . .
H11A H 0.656775 1.057131 0.256189 0.059 Uiso 1 1 calc R U . . .
H11B H 0.661420 1.090459 0.201016 0.059 Uiso 1 1 calc R U . . .
H11C H 0.767813 1.035502 0.225769 0.059 Uiso 1 1 calc R U . . .
H5O H 0.935(3) 1.103(5) 0.1348(19) 0.057(18) Uiso 1 1 d D . . . .
H3N H 0.818(7) 1.213(5) 0.127(3) 0.16(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1A 1.851(4) . ?
Ni1 C1 1.865(4) . ?
Ni1 O5 1.931(3) . ?
Ni1 N6 1.976(3) . ?
S2 O4 1.433(3) . ?
S2 O3 1.439(4) . ?
S2 N6 1.558(3) . ?
S2 C35 1.858(4) . ?
S1 O2 1.422(3) . ?
S1 O1 1.437(3) . ?
S1 N3 1.533(4) . ?
S1 C18 1.852(6) . ?
N6 C31 1.505(6) . ?
C15 C17 1.525(6) . ?
C15 C16 1.532(6) . ?
C15 C14 1.538(6) . ?
F1 C18 1.334(6) . ?
C25 C24 1.390(6) . ?
C25 C26 1.397(6) . ?
N5 C1A 1.335(5) . ?
N5 C19 1.385(5) . ?
N5 C30 1.458(5) . ?
N1 C1 1.357(5) . ?
N1 C3 1.384(5) . ?
N1 C4 1.443(5) . ?
C1A N4 1.361(5) . ?
F5 C35 1.327(5) . ?
N4 C20 1.395(5) . ?
N4 C21 1.457(5) . ?
N2 C1 1.344(5) . ?
N2 C2 1.392(5) . ?
N2 C13 1.456(5) . ?
N3 C14 1.459(5) . ?
C9 C8 1.381(6) . ?
C9 C4 1.398(6) . ?
C9 C10 1.495(6) . ?
F6 C35 1.326(6) . ?
C21 C22 1.393(6) . ?
C21 C26 1.397(5) . ?
C19 C20 1.339(6) . ?
C26 C27 1.497(6) . ?
C13 C14 1.526(6) . ?
F3 C18 1.309(7) . ?
C2 C3 1.332(6) . ?
C8 C7 1.389(6) . ?
C31 C30 1.524(6) . ?
C31 C32 1.547(6) . ?
C4 C5 1.395(6) . ?
F4 C35 1.312(6) . ?
C32 C33 1.511(7) . ?
C32 C34 1.528(8) . ?
C6 C7 1.387(7) . ?
C6 C5 1.390(6) . ?
F2 C18 1.334(6) . ?
C28 C22 1.496(6) . ?
C22 C23 1.389(6) . ?
C23 C24 1.384(6) . ?
C7 C12 1.503(6) . ?
C24 C29 1.515(6) . ?
C5 C11 1.501(7) . ?

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
C1A Ni1 C1 89.53(16) . . ?
C1A Ni1 O5 175.28(16) . . ?
C1 Ni1 O5 89.37(14) . . ?
C1A Ni1 N6 88.64(15) . . ?
C1 Ni1 N6 166.35(15) . . ?
O5 Ni1 N6 93.50(13) . . ?
O4 S2 O3 119.58(19) . . ?
O4 S2 N6 114.77(19) . . ?
O3 S2 N6 109.41(18) . . ?
O4 S2 C35 102.5(2) . . ?
O3 S2 C35 98.8(2) . . ?
N6 S2 C35 109.97(19) . . ?
O2 S1 O1 118.5(2) . . ?
O2 S1 N3 111.6(2) . . ?
O1 S1 N3 114.7(2) . . ?
O2 S1 C18 102.1(3) . . ?
O1 S1 C18 101.1(3) . . ?
N3 S1 C18 106.5(2) . . ?
C31 N6 S2 118.1(3) . . ?
C31 N6 Ni1 121.1(2) . . ?
S2 N6 Ni1 116.4(2) . . ?
C17 C15 C16 111.3(4) . . ?
C17 C15 C14 112.9(3) . . ?
C16 C15 C14 111.9(4) . . ?
C24 C25 C26 122.4(4) . . ?
C1A N5 C19 111.5(3) . . ?
C1A N5 C30 120.5(3) . . ?
C19 N5 C30 127.8(3) . . ?
C1 N1 C3 110.1(3) . . ?
C1 N1 C4 125.1(3) . . ?
C3 N1 C4 124.5(3) . . ?
N5 C1A N4 105.2(3) . . ?
N5 C1A Ni1 118.8(3) . . ?
N4 C1A Ni1 135.9(3) . . ?
C1A N4 C20 109.7(3) . . ?
C1A N4 C21 128.4(3) . . ?
C20 N4 C21 121.7(3) . . ?
C1 N2 C2 110.1(3) . . ?
C1 N2 C13 123.5(3) . . ?
C2 N2 C13 126.3(3) . . ?
C14 N3 S1 120.0(3) . . ?
C8 C9 C4 117.8(4) . . ?
C8 C9 C10 120.2(4) . . ?
C4 C9 C10 121.9(4) . . ?
C22 C21 C26 122.4(3) . . ?
C22 C21 N4 118.6(3) . . ?
C26 C21 N4 118.9(3) . . ?
C20 C19 N5 106.4(4) . . ?
C25 C26 C21 117.2(4) . . ?
C25 C26 C27 119.9(4) . . ?
C21 C26 C27 123.0(4) . . ?
N2 C1 N1 105.5(3) . . ?
N2 C1 Ni1 128.8(3) . . ?
N1 C1 Ni1 125.6(3) . . ?
C19 C20 N4 107.2(3) . . ?
N2 C13 C14 113.1(3) . . ?
C3 C2 N2 107.2(4) . . ?
C9 C8 C7 122.4(4) . . ?
N3 C14 C13 107.8(3) . . ?
N3 C14 C15 112.9(3) . . ?
C13 C14 C15 109.9(3) . . ?
N6 C31 C30 107.5(3) . . ?
N6 C31 C32 113.0(4) . . ?
C30 C31 C32 111.3(3) . . ?
C5 C4 C9 122.0(4) . . ?
C5 C4 N1 118.3(4) . . ?
C9 C4 N1 119.8(4) . . ?
C33 C32 C34 111.7(4) . . ?
C33 C32 C31 113.4(4) . . ?
C34 C32 C31 110.3(4) . . ?
N5 C30 C31 110.7(3) . . ?
C7 C6 C5 122.6(4) . . ?
C2 C3 N1 107.0(3) . . ?
F3 C18 F1 108.5(6) . . ?
F3 C18 F2 107.9(4) . . ?
F1 C18 F2 106.6(4) . . ?
F3 C18 S1 112.3(4) . . ?
F1 C18 S1 110.5(4) . . ?
F2 C18 S1 110.9(5) . . ?
C23 C22 C21 117.7(4) . . ?
C23 C22 C28 119.6(4) . . ?
C21 C22 C28 122.7(3) . . ?
F4 C35 F6 107.6(4) . . ?
F4 C35 F5 108.8(4) . . ?
F6 C35 F5 107.4(4) . . ?
F4 C35 S2 114.0(4) . . ?
F6 C35 S2 108.1(3) . . ?
F5 C35 S2 110.7(3) . . ?
C24 C23 C22 122.5(4) . . ?
C6 C7 C8 117.7(4) . . ?
C6 C7 C12 120.9(4) . . ?
C8 C7 C12 121.3(5) . . ?
C23 C24 C25 117.9(4) . . ?
C23 C24 C29 120.8(4) . . ?
C25 C24 C29 121.3(4) . . ?
C6 C5 C4 117.4(4) . . ?
C6 C5 C11 119.0(4) . . ?
C4 C5 C11 123.6(4) . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.066

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1952211'
loop_
_audit_author_name
_audit_author_address
'Jitendra K. Bera' 'Indian Institute of Technology Kanpur'
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H26 Cl2 F3 N3 Ni O3 S'
_chemical_formula_weight         563.10

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'
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'
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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   16.6591(10)
_cell_length_b                   16.9699(10)
_cell_length_c                   17.4164(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4923.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6413
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      24.85

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.138
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21315
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.670
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4823
_reflns_number_gt                3865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1427 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4823
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.23709(4) 0.91897(4) 0.51918(3) 0.01382(17) Uani 1 1 d . . . . .
S1 S 0.34101(9) 0.88995(9) 0.65801(8) 0.0220(3) Uani 1 1 d . . . . .
O1 O 0.2148(2) 0.9817(2) 0.4348(2) 0.0169(9) Uani 1 1 d . . . . .
N3 N 0.2621(3) 0.8700(2) 0.6148(2) 0.0183(10) Uani 1 1 d . . . . .
F1 F 0.4214(2) 0.8161(2) 0.5500(2) 0.0498(11) Uani 1 1 d . . . . .
C1 C 0.2344(4) 0.8190(3) 0.4713(3) 0.0228(12) Uani 1 1 d . . . . .
N2 N 0.2256(3) 0.7491(3) 0.5078(2) 0.0317(13) Uani 1 1 d . . . . .
C4 C 0.2341(4) 0.8499(3) 0.3292(3) 0.0221(13) Uani 1 1 d . . . . .
C5 C 0.1615(4) 0.8691(4) 0.2949(3) 0.0306(16) Uani 1 1 d . . . . .
C8 C 0.3070(3) 0.9217(4) 0.2361(3) 0.0232(13) Uani 1 1 d . . . . .
H8 H 0.356716 0.940149 0.216264 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2367(4) 0.9428(3) 0.1995(3) 0.0226(13) Uani 1 1 d . . . . .
C6 C 0.1655(4) 0.9155(4) 0.2293(3) 0.0292(14) Uani 1 1 d . . . . .
H6 H 0.116914 0.929006 0.203846 0.035 Uiso 1 1 calc R U . . .
O2 O 0.3721(2) 0.9634(2) 0.6320(2) 0.0227(9) Uani 1 1 d . . . . .
C9 C 0.3072(4) 0.8740(3) 0.3013(3) 0.0247(14) Uani 1 1 d . . . . .
N1 N 0.2317(3) 0.7982(3) 0.3960(2) 0.0305(12) Uani 1 1 d . . . . .
O3 O 0.3366(2) 0.8737(3) 0.7386(2) 0.0349(11) Uani 1 1 d . . . . .
C13 C 0.2278(4) 0.7328(3) 0.5911(3) 0.0302(15) Uani 1 1 d . . . . .
H13A H 0.281566 0.712304 0.604728 0.036 Uiso 1 1 calc R U . . .
H13B H 0.187989 0.691291 0.603129 0.036 Uiso 1 1 calc R U . . .
F3 F 0.4915(2) 0.8458(2) 0.6498(3) 0.0580(12) Uani 1 1 d . . . . .
F2 F 0.4087(2) 0.7489(2) 0.6540(3) 0.0617(13) Uani 1 1 d . . . . .
C16 C 0.0624(4) 0.7661(4) 0.6505(4) 0.0430(18) Uani 1 1 d . . . . .
H16A H 0.007836 0.787613 0.652531 0.064 Uiso 1 1 calc R U . . .
H16B H 0.074552 0.739270 0.698922 0.064 Uiso 1 1 calc R U . . .
H16C H 0.066315 0.728384 0.607990 0.064 Uiso 1 1 calc R U . . .
C11 C 0.0827(4) 0.8438(5) 0.3285(4) 0.057(2) Uani 1 1 d . . . . .
H11A H 0.072106 0.788840 0.314466 0.086 Uiso 1 1 calc R U . . .
H11B H 0.039763 0.877424 0.308458 0.086 Uiso 1 1 calc R U . . .
H11C H 0.084862 0.848532 0.384549 0.086 Uiso 1 1 calc R U . . .
C18 C 0.4200(4) 0.8214(4) 0.6259(4) 0.0399(18) Uani 1 1 d . . . . .
C3 C 0.2179(5) 0.6871(4) 0.4578(3) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.210930 0.633065 0.470539 0.062 Uiso 1 1 calc R U . . .
C14 C 0.2102(3) 0.8045(3) 0.6395(3) 0.0207(13) Uani 1 1 d . . . . .
H14 H 0.224058 0.791470 0.693877 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2379(4) 0.9958(3) 0.1295(3) 0.0315(15) Uani 1 1 d . . . . .
H12A H 0.221037 0.965646 0.084266 0.047 Uiso 1 1 calc R U . . .
H12B H 0.292457 1.015836 0.121477 0.047 Uiso 1 1 calc R U . . .
H12C H 0.201122 1.040073 0.137382 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1227(4) 0.8335(4) 0.6378(3) 0.0265(15) Uani 1 1 d . . . . .
H15 H 0.112283 0.856540 0.585893 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2222(6) 0.7184(4) 0.3872(3) 0.053(2) Uani 1 1 d . . . . .
H2 H 0.219155 0.690520 0.339947 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1097(4) 0.8980(4) 0.6969(4) 0.0347(16) Uani 1 1 d . . . . .
H17A H 0.150526 0.939022 0.690297 0.052 Uiso 1 1 calc R U . . .
H17B H 0.114002 0.875587 0.748626 0.052 Uiso 1 1 calc R U . . .
H17C H 0.056238 0.920979 0.690024 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3843(4) 0.8529(4) 0.3408(4) 0.0408(18) Uani 1 1 d . . . . .
H10A H 0.387428 0.795611 0.347247 0.061 Uiso 1 1 calc R U . . .
H10B H 0.386198 0.878354 0.391312 0.061 Uiso 1 1 calc R U . . .
H10C H 0.429778 0.870997 0.309739 0.061 Uiso 1 1 calc R U . . .
Cl2 Cl 0.56009(14) 0.93248(14) 0.44827(15) 0.0870(8) Uani 1 1 d . . . . .
C19 C 0.5051(5) 1.000000 0.500000 0.037(3) Uani 1 2 d S T P . .
H19A H 0.469899 1.029067 0.463980 0.044 Uiso 0.5 1 calc R U P . .
H19B H 0.469901 0.970932 0.536021 0.044 Uiso 0.5 1 calc R U P . .
Cl3 Cl -0.03782(10) 0.91488(15) 0.50780(12) 0.0670(6) Uani 1 1 d . . . . .
C20 C 0.0227(5) 1.000000 0.500000 0.055(3) Uani 1 2 d S T P . .
H20A H 0.057611 0.995575 0.454181 0.066 Uiso 0.5 1 calc R U P . .
H20B H 0.057613 1.004424 0.545817 0.066 Uiso 0.5 1 calc R U P . .
H1 H 0.243(3) 0.975(3) 0.397(3) 0.003(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.852(4) . ?
Ni1 C1 1.890(5) . ?
Ni1 O1 1.902(4) 3_576 ?
Ni1 N3 1.907(4) . ?
Ni1 Ni1 2.8301(13) 3_576 ?
S1 O2 1.424(4) . ?
S1 O3 1.433(4) . ?
S1 N3 1.552(5) . ?
S1 C18 1.843(7) . ?
N3 C14 1.474(7) . ?
F1 C18 1.324(7) . ?
C1 N2 1.354(6) . ?
C1 N1 1.360(6) . ?
N2 C3 1.373(7) . ?
N2 C13 1.476(6) . ?
C4 C9 1.373(8) . ?
C4 C5 1.387(9) . ?
C4 N1 1.458(6) . ?
C5 C6 1.391(8) . ?
C5 C11 1.499(9) . ?
C8 C7 1.381(8) . ?
C8 C9 1.395(8) . ?
C7 C6 1.374(8) . ?
C7 C12 1.516(7) . ?
C9 C10 1.501(9) . ?
N1 C2 1.372(7) . ?
C13 C14 1.508(7) . ?
F3 C18 1.329(8) . ?
F2 C18 1.337(7) . ?
C16 C15 1.539(8) . ?
C3 C2 1.342(8) . ?
C14 C15 1.539(8) . ?
C15 C17 1.518(8) . ?
Cl2 C19 1.722(5) . ?
Cl3 C20 1.767(6) . ?

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
O1 Ni1 C1 99.30(19) . . ?
O1 Ni1 O1 77.62(19) . 3_576 ?
C1 Ni1 O1 167.4(2) . 3_576 ?
O1 Ni1 N3 170.73(17) . . ?
C1 Ni1 N3 89.95(19) . . ?
O1 Ni1 N3 93.49(17) 3_576 . ?
O1 Ni1 Ni1 41.75(11) . 3_576 ?
C1 Ni1 Ni1 140.16(15) . 3_576 ?
O1 Ni1 Ni1 40.42(11) 3_576 3_576 ?
N3 Ni1 Ni1 129.01(13) . 3_576 ?
O2 S1 O3 120.0(3) . . ?
O2 S1 N3 110.1(2) . . ?
O3 S1 N3 113.0(2) . . ?
O2 S1 C18 101.4(3) . . ?
O3 S1 C18 102.2(3) . . ?
N3 S1 C18 108.6(3) . . ?
Ni1 O1 Ni1 97.83(17) . 3_576 ?
C14 N3 S1 121.3(3) . . ?
C14 N3 Ni1 117.1(3) . . ?
S1 N3 Ni1 120.9(3) . . ?
N2 C1 N1 102.8(4) . . ?
N2 C1 Ni1 125.6(4) . . ?
N1 C1 Ni1 131.3(4) . . ?
C1 N2 C3 112.6(4) . . ?
C1 N2 C13 128.5(4) . . ?
C3 N2 C13 118.8(5) . . ?
C9 C4 C5 123.5(5) . . ?
C9 C4 N1 119.0(5) . . ?
C5 C4 N1 117.4(5) . . ?
C4 C5 C6 116.4(5) . . ?
C4 C5 C11 121.9(6) . . ?
C6 C5 C11 121.7(6) . . ?
C7 C8 C9 121.8(5) . . ?
C6 C7 C8 118.1(5) . . ?
C6 C7 C12 121.0(5) . . ?
C8 C7 C12 120.9(5) . . ?
C7 C6 C5 122.8(6) . . ?
C4 C9 C8 117.3(5) . . ?
C4 C9 C10 121.8(5) . . ?
C8 C9 C10 120.9(6) . . ?
C1 N1 C2 111.6(4) . . ?
C1 N1 C4 127.8(4) . . ?
C2 N1 C4 120.5(4) . . ?
N2 C13 C14 113.1(4) . . ?
F1 C18 F3 108.5(6) . . ?
F1 C18 F2 107.7(6) . . ?
F3 C18 F2 107.4(5) . . ?
F1 C18 S1 111.0(4) . . ?
F3 C18 S1 110.4(5) . . ?
F2 C18 S1 111.7(5) . . ?
C2 C3 N2 105.9(5) . . ?
N3 C14 C13 109.4(4) . . ?
N3 C14 C15 108.0(4) . . ?
C13 C14 C15 115.6(5) . . ?
C17 C15 C14 110.7(5) . . ?
C17 C15 C16 110.2(5) . . ?
C14 C15 C16 112.2(5) . . ?
C3 C2 N1 107.1(5) . . ?
Cl2 C19 Cl2 115.7(5) 3_576 . ?
Cl3 C20 Cl3 110.4(5) . 3_576 ?

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.077

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex5
_database_code_depnum_ccdc_archive 'CCDC 1952212'
loop_
_audit_author_name
_audit_author_address
'Jitendra K. Bera' 'Indian Institute of Technology Kanpur'
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H56 F6 N6 Ni2 O4 S2'
_chemical_formula_weight         1052.50

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.7211(9)
_cell_length_b                   10.2273(11)
_cell_length_c                   13.1114(15)
_cell_angle_alpha                86.861(3)
_cell_angle_beta                 89.208(3)
_cell_angle_gamma                88.693(3)
_cell_volume                     1167.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.25

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   0.6500
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.970
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14603
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.106
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8814
_reflns_number_gt                8469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.980

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  ciftab
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+0.0751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.023(12)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8814
_refine_ls_number_parameters     606
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.33488(5) 0.75478(4) 0.92219(4) 0.01139(12) Uani 1 1 d . . . . .
S1 S 0.20063(11) 1.01892(10) 0.99925(8) 0.0147(2) Uani 1 1 d . . . . .
N1 N 0.1951(4) 0.4896(4) 0.9350(3) 0.0123(7) Uani 1 1 d . . . . .
N6 N 0.1857(4) 0.8959(4) 0.9347(3) 0.0122(7) Uani 1 1 d . . . . .
C8 C 0.5229(5) 0.2810(4) 0.8563(3) 0.0165(9) Uani 1 1 d . . . . .
H8 H 0.562974 0.244268 0.796191 0.020 Uiso 1 1 calc R U . . .
N2 N 0.0298(4) 0.6473(3) 0.9200(3) 0.0120(7) Uani 1 1 d . . . . .
C4 C 0.3343(5) 0.4105(4) 0.9399(3) 0.0143(9) Uani 1 1 d . . . . .
C1 C 0.1839(5) 0.6235(4) 0.9259(3) 0.0111(9) Uani 1 1 d . . . . .
C9 C 0.3879(5) 0.3545(4) 0.8509(3) 0.0147(9) Uani 1 1 d . . . . .
C22 C 0.5288(5) 0.6561(5) 0.8652(4) 0.0206(10) Uani 1 1 d . . . . .
H22 H 0.518289 0.573150 0.837153 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3402(5) 0.4448(5) 1.1285(3) 0.0200(10) Uani 1 1 d . . . . .
H11A H 0.323557 0.539447 1.116574 0.030 Uiso 1 1 calc R U . . .
H11B H 0.411709 0.428083 1.185032 0.030 Uiso 1 1 calc R U . . .
H11C H 0.242282 0.403549 1.145926 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6013(5) 0.2596(4) 0.9474(4) 0.0165(9) Uani 1 1 d . . . . .
C6 C 0.5421(5) 0.3144(4) 1.0344(3) 0.0156(9) Uani 1 1 d . . . . .
H6 H 0.595845 0.301011 1.096792 0.019 Uiso 1 1 calc R U . . .
C23 C 0.5235(5) 0.7782(5) 0.8105(4) 0.0207(10) Uani 1 1 d . . . . .
H23 H 0.518745 0.792601 0.738392 0.025 Uiso 1 1 calc R U . . .
C3 C 0.0521(5) 0.4330(4) 0.9346(3) 0.0146(9) Uani 1 1 d . . . . .
H3 H 0.031533 0.342031 0.940081 0.018 Uiso 1 1 calc R U . . .
C5 C 0.4069(5) 0.3882(4) 1.0330(3) 0.0151(9) Uani 1 1 d . . . . .
F3 F 0.1028(4) 1.0895(3) 1.1785(2) 0.0439(9) Uani 1 1 d . . . . .
C21 C 0.5532(5) 0.6788(5) 0.9716(4) 0.0207(10) Uani 1 1 d . . . . .
H21 H 0.568108 0.613451 1.025100 0.025 Uiso 1 1 calc R U . . .
C12 C 0.7463(5) 0.1750(5) 0.9522(4) 0.0220(10) Uani 1 1 d . . . . .
H12A H 0.812510 0.204097 1.005925 0.033 Uiso 1 1 calc R U . . .
H12B H 0.800591 0.182806 0.886304 0.033 Uiso 1 1 calc R U . . .
H12C H 0.719393 0.083442 0.967501 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0439(4) 0.8871(4) 0.8739(3) 0.0124(8) Uani 1 1 d . . . . .
H14 H -0.017710 0.969362 0.883140 0.015 Uiso 1 1 calc R U . . .
C20 C 0.5509(5) 0.8124(4) 0.9816(3) 0.0170(9) Uani 1 1 d . . . . .
H20 H 0.563189 0.855843 1.043119 0.020 Uiso 1 1 calc R U . . .
C18 C 0.1094(6) 0.9826(5) 1.1247(4) 0.0261(11) Uani 1 1 d . . . . .
C2 C -0.0507(5) 0.5308(4) 0.9252(3) 0.0136(9) Uani 1 1 d . . . . .
H2 H -0.158906 0.522791 0.922382 0.016 Uiso 1 1 calc R U . . .
C10 C 0.3019(5) 0.3754(5) 0.7526(3) 0.0200(10) Uani 1 1 d . . . . .
H10A H 0.367770 0.349840 0.695546 0.030 Uiso 1 1 calc R U . . .
H10B H 0.271811 0.468081 0.742399 0.030 Uiso 1 1 calc R U . . .
H10C H 0.209918 0.321946 0.755661 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5265(5) 0.8738(4) 0.8816(4) 0.0166(9) Uani 1 1 d . . . . .
H19 H 0.514405 0.965398 0.866599 0.020 Uiso 1 1 calc R U . . .
Ni2 Ni 0.59629(5) 0.70024(4) 0.45162(4) 0.01202(12) Uani 1 1 d . . . . .
C24 C 0.7448(5) 0.8339(5) 0.4326(3) 0.0131(9) Uani 1 1 d . . . . .
N4 N 0.7316(4) 0.9678(4) 0.4245(3) 0.0128(8) Uani 1 1 d . . . . .
C27 C 0.5931(5) 1.0463(4) 0.4143(3) 0.0123(9) Uani 1 1 d . . . . .
C25 C 0.9786(5) 0.9273(4) 0.4131(3) 0.0149(9) Uani 1 1 d . . . . .
H25 H 1.086681 0.935672 0.406870 0.018 Uiso 1 1 calc R U . . .
N5 N 0.8987(4) 0.8114(3) 0.4243(3) 0.0121(7) Uani 1 1 d . . . . .
C43 C 0.3838(5) 0.7816(5) 0.5059(4) 0.0189(10) Uani 1 1 d . . . . .
H43 H 0.375931 0.851139 0.550946 0.023 Uiso 1 1 calc R U . . .
C46 C 0.4026(5) 0.5793(5) 0.4406(4) 0.0228(10) Uani 1 1 d . . . . .
H46 H 0.415008 0.487156 0.436580 0.027 Uiso 1 1 calc R U . . .
C44 C 0.3937(5) 0.7943(5) 0.3960(4) 0.0179(10) Uani 1 1 d . . . . .
H44 H 0.398252 0.874690 0.356233 0.022 Uiso 1 1 calc R U . . .
C32 C 0.5411(5) 1.0780(4) 0.3157(3) 0.0153(9) Uani 1 1 d . . . . .
C30 C 0.3272(5) 1.1986(4) 0.3895(3) 0.0163(9) Uani 1 1 d . . . . .
C28 C 0.5196(5) 1.0914(4) 0.5004(3) 0.0147(9) Uani 1 1 d . . . . .
C31 C 0.4073(5) 1.1547(4) 0.3053(3) 0.0153(9) Uani 1 1 d . . . . .
H31 H 0.369914 1.177393 0.238776 0.018 Uiso 1 1 calc R U . . .
C34 C 0.5845(5) 1.0629(4) 0.6056(3) 0.0170(9) Uani 1 1 d . . . . .
H34A H 0.610536 0.969310 0.614856 0.026 Uiso 1 1 calc R U . . .
H34B H 0.508084 1.086808 0.657205 0.026 Uiso 1 1 calc R U . . .
H34C H 0.676992 1.114002 0.612970 0.026 Uiso 1 1 calc R U . . .
C33 C 0.6244(6) 1.0290(5) 0.2235(3) 0.0212(10) Uani 1 1 d . . . . .
H33A H 0.567943 1.057260 0.161696 0.032 Uiso 1 1 calc R U . . .
H33B H 0.631621 0.933164 0.229204 0.032 Uiso 1 1 calc R U . . .
H33C H 0.727682 1.064828 0.219471 0.032 Uiso 1 1 calc R U . . .
C45 C 0.3957(5) 0.6693(5) 0.3571(4) 0.0230(10) Uani 1 1 d . . . . .
H45 H 0.392868 0.649684 0.287166 0.028 Uiso 1 1 calc R U . . .
C26 C 0.8738(5) 1.0251(4) 0.4130(3) 0.0149(9) Uani 1 1 d . . . . .
H26 H 0.893138 1.116203 0.406244 0.018 Uiso 1 1 calc R U . . .
C29 C 0.3860(5) 1.1673(4) 0.4868(3) 0.0145(9) Uani 1 1 d . . . . .
H29 H 0.333618 1.198462 0.544942 0.017 Uiso 1 1 calc R U . . .
C35 C 0.1824(5) 1.2808(4) 0.3774(3) 0.0185(9) Uani 1 1 d . . . . .
H35A H 0.208700 1.371251 0.356969 0.028 Uiso 1 1 calc R U . . .
H35B H 0.125558 1.279160 0.442415 0.028 Uiso 1 1 calc R U . . .
H35C H 0.118724 1.245541 0.324808 0.028 Uiso 1 1 calc R U . . .
C42 C 0.3880(5) 0.6468(5) 0.5340(4) 0.0215(10) Uani 1 1 d . . . . .
H42 H 0.382357 0.607902 0.601345 0.026 Uiso 1 1 calc R U . . .
S2 S 0.74082(12) 0.42966(10) 0.53541(8) 0.0153(2) Uani 1 1 d . . . . .
C36 C 0.9794(5) 0.6835(4) 0.4338(3) 0.0150(9) Uani 1 1 d . . . . .
H36A H 1.006666 0.664241 0.506232 0.018 Uiso 1 1 calc R U . . .
H36B H 1.075942 0.688140 0.393314 0.018 Uiso 1 1 calc R U . . .
C13 C -0.0514(5) 0.7735(4) 0.9186(3) 0.0142(9) Uani 1 1 d . . . . .
H13A H -0.082911 0.791974 0.989234 0.017 Uiso 1 1 calc R U . . .
H13B H -0.145625 0.768106 0.877914 0.017 Uiso 1 1 calc R U . . .
O2 O 0.1076(4) 1.1279(3) 0.9612(3) 0.0253(7) Uani 1 1 d . . . . .
F2 F -0.0339(3) 0.9418(3) 1.1166(2) 0.0326(7) Uani 1 1 d . . . . .
F4 F 0.8485(4) 0.3487(3) 0.7140(2) 0.0377(8) Uani 1 1 d . . . . .
F1 F 0.1886(4) 0.8906(3) 1.1784(2) 0.0388(8) Uani 1 1 d . . . . .
O1 O 0.3556(3) 1.0408(3) 1.0270(2) 0.0196(6) Uani 1 1 d . . . . .
F5 F 0.7868(5) 0.5542(3) 0.7017(2) 0.0466(9) Uani 1 1 d . . . . .
C41 C 0.8479(6) 0.4556(5) 0.6515(4) 0.0259(11) Uani 1 1 d . . . . .
O3 O 0.5905(4) 0.4074(3) 0.5769(3) 0.0242(7) Uani 1 1 d . . . . .
O4 O 0.8250(4) 0.3217(3) 0.4951(3) 0.0261(7) Uani 1 1 d . . . . .
F6 F 0.9939(4) 0.4839(4) 0.6297(2) 0.0457(9) Uani 1 1 d . . . . .
N3 N 0.7481(4) 0.5584(4) 0.4651(3) 0.0132(8) Uani 1 1 d . . . . .
C38 C 0.8394(5) 0.5849(4) 0.2842(3) 0.0193(9) Uani 1 1 d . . . . .
H38 H 0.767382 0.661776 0.273803 0.023 Uiso 1 1 calc R U . . .
C37 C 0.8845(5) 0.5724(4) 0.3978(3) 0.0129(8) Uani 1 1 d . . . . .
H37 H 0.947715 0.490030 0.407896 0.015 Uiso 1 1 calc R U . . .
C39 C 0.7578(6) 0.4628(5) 0.2558(4) 0.0309(12) Uani 1 1 d . . . . .
H39A H 0.736781 0.468442 0.182422 0.046 Uiso 1 1 calc R U . . .
H39B H 0.660900 0.455763 0.294256 0.046 Uiso 1 1 calc R U . . .
H39C H 0.822898 0.385421 0.272353 0.046 Uiso 1 1 calc R U . . .
C40 C 0.9792(6) 0.6072(5) 0.2158(4) 0.0305(11) Uani 1 1 d . . . . .
H40A H 1.055939 0.537471 0.230499 0.046 Uiso 1 1 calc R U . . .
H40B H 1.022930 0.692143 0.228683 0.046 Uiso 1 1 calc R U . . .
H40C H 0.949180 0.606577 0.144100 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0815(5) 0.8823(4) 0.7596(3) 0.0177(9) Uani 1 1 d . . . . .
H15 H 0.149622 0.804243 0.748737 0.021 Uiso 1 1 calc R U . . .
C16 C -0.0648(6) 0.8702(5) 0.6985(3) 0.0290(11) Uani 1 1 d . . . . .
H16A H -0.140958 0.935788 0.719283 0.044 Uiso 1 1 calc R U . . .
H16B H -0.105895 0.782361 0.711466 0.044 Uiso 1 1 calc R U . . .
H16C H -0.041447 0.884594 0.625454 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1654(6) 1.0055(5) 0.7221(4) 0.0282(11) Uani 1 1 d . . . . .
H17A H 0.102208 1.083046 0.736168 0.042 Uiso 1 1 calc R U . . .
H17B H 0.184755 1.003353 0.648361 0.042 Uiso 1 1 calc R U . . .
H17C H 0.263262 1.009213 0.757571 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.900(4) . ?
Ni1 N6 1.933(4) . ?
Ni1 C22 2.100(5) . ?
Ni1 C19 2.135(4) . ?
Ni1 C21 2.136(5) . ?
Ni1 C20 2.156(4) . ?
Ni1 C23 2.196(4) . ?
S1 O1 1.430(3) . ?
S1 O2 1.434(3) . ?
S1 N6 1.563(4) . ?
S1 C18 1.841(5) . ?
N1 C1 1.370(5) . ?
N1 C3 1.388(6) . ?
N1 C4 1.443(6) . ?
N6 C14 1.488(5) . ?
C8 C9 1.383(6) . ?
C8 C7 1.390(6) . ?
N2 C1 1.363(6) . ?
N2 C2 1.395(5) . ?
N2 C13 1.457(6) . ?
C4 C5 1.388(6) . ?
C4 C9 1.398(6) . ?
C9 C10 1.503(6) . ?
C22 C23 1.406(7) . ?
C22 C21 1.447(7) . ?
C11 C5 1.512(6) . ?
C7 C6 1.387(6) . ?
C7 C12 1.516(6) . ?
C6 C5 1.385(6) . ?
C23 C19 1.389(7) . ?
C3 C2 1.330(6) . ?
F3 C18 1.332(6) . ?
C21 C20 1.379(7) . ?
C14 C13 1.530(6) . ?
C14 C15 1.533(6) . ?
C20 C19 1.439(6) . ?
C18 F1 1.331(6) . ?
C18 F2 1.334(5) . ?
Ni2 C24 1.909(5) . ?
Ni2 N3 1.944(4) . ?
Ni2 C44 2.112(4) . ?
Ni2 C46 2.128(5) . ?
Ni2 C43 2.142(4) . ?
Ni2 C42 2.166(5) . ?
Ni2 C45 2.197(4) . ?
C24 N5 1.360(5) . ?
C24 N4 1.370(6) . ?
N4 C26 1.386(5) . ?
N4 C27 1.438(6) . ?
C27 C28 1.386(6) . ?
C27 C32 1.394(6) . ?
C25 C26 1.339(6) . ?
C25 N5 1.389(5) . ?
N5 C36 1.471(5) . ?
C43 C42 1.407(7) . ?
C43 C44 1.441(7) . ?
C46 C45 1.392(7) . ?
C46 C42 1.441(7) . ?
C44 C45 1.403(7) . ?
C32 C31 1.395(6) . ?
C32 C33 1.505(6) . ?
C30 C31 1.389(6) . ?
C30 C29 1.399(6) . ?
C30 C35 1.507(6) . ?
C28 C29 1.392(6) . ?
C28 C34 1.509(5) . ?
S2 O3 1.430(3) . ?
S2 O4 1.433(3) . ?
S2 N3 1.567(4) . ?
S2 C41 1.831(5) . ?
C36 C37 1.521(6) . ?
F4 C41 1.330(5) . ?
F5 C41 1.332(6) . ?
C41 F6 1.336(6) . ?
N3 C37 1.476(5) . ?
C38 C40 1.517(6) . ?
C38 C39 1.517(7) . ?
C38 C37 1.544(6) . ?
C15 C17 1.526(6) . ?
C15 C16 1.527(6) . ?

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 N6 93.62(17) . . ?
C1 Ni1 C22 102.50(18) . . ?
N6 Ni1 C22 157.32(16) . . ?
C1 Ni1 C19 163.85(18) . . ?
N6 Ni1 C19 97.01(16) . . ?
C22 Ni1 C19 64.14(18) . . ?
C1 Ni1 C21 112.12(18) . . ?
N6 Ni1 C21 144.70(18) . . ?
C22 Ni1 C21 39.94(19) . . ?
C19 Ni1 C21 64.23(17) . . ?
C1 Ni1 C20 145.58(17) . . ?
N6 Ni1 C20 109.21(17) . . ?
C22 Ni1 C20 64.88(18) . . ?
C19 Ni1 C20 39.19(17) . . ?
C21 Ni1 C20 37.49(18) . . ?
C1 Ni1 C23 126.48(18) . . ?
N6 Ni1 C23 119.20(16) . . ?
C22 Ni1 C23 38.12(18) . . ?
C19 Ni1 C23 37.37(18) . . ?
C21 Ni1 C23 64.42(18) . . ?
C20 Ni1 C23 64.00(17) . . ?
O1 S1 O2 119.02(19) . . ?
O1 S1 N6 112.53(19) . . ?
O2 S1 N6 112.6(2) . . ?
O1 S1 C18 101.8(2) . . ?
O2 S1 C18 101.0(2) . . ?
N6 S1 C18 108.0(2) . . ?
C1 N1 C3 111.7(4) . . ?
C1 N1 C4 126.9(4) . . ?
C3 N1 C4 121.4(4) . . ?
C14 N6 S1 117.1(3) . . ?
C14 N6 Ni1 115.9(3) . . ?
S1 N6 Ni1 126.9(2) . . ?
C9 C8 C7 121.6(4) . . ?
C1 N2 C2 111.2(4) . . ?
C1 N2 C13 127.9(4) . . ?
C2 N2 C13 120.7(4) . . ?
C5 C4 C9 122.2(4) . . ?
C5 C4 N1 119.3(4) . . ?
C9 C4 N1 118.5(4) . . ?
N2 C1 N1 103.2(4) . . ?
N2 C1 Ni1 124.9(3) . . ?
N1 C1 Ni1 131.9(3) . . ?
C8 C9 C4 117.8(4) . . ?
C8 C9 C10 121.4(4) . . ?
C4 C9 C10 120.7(4) . . ?
C23 C22 C21 108.1(4) . . ?
C23 C22 Ni1 74.7(3) . . ?
C21 C22 Ni1 71.4(3) . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 C12 120.7(4) . . ?
C8 C7 C12 120.6(4) . . ?
C5 C6 C7 121.9(4) . . ?
C19 C23 C22 107.1(4) . . ?
C19 C23 Ni1 68.9(2) . . ?
C22 C23 Ni1 67.2(3) . . ?
C2 C3 N1 106.7(4) . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 C11 121.8(4) . . ?
C4 C5 C11 120.5(4) . . ?
C20 C21 C22 107.7(4) . . ?
C20 C21 Ni1 72.0(3) . . ?
C22 C21 Ni1 68.7(3) . . ?
N6 C14 C13 109.2(3) . . ?
N6 C14 C15 111.2(3) . . ?
C13 C14 C15 114.9(4) . . ?
C21 C20 C19 107.3(4) . . ?
C21 C20 Ni1 70.5(3) . . ?
C19 C20 Ni1 69.6(2) . . ?
F1 C18 F3 107.8(4) . . ?
F1 C18 F2 108.0(4) . . ?
F3 C18 F2 107.2(4) . . ?
F1 C18 S1 111.0(3) . . ?
F3 C18 S1 110.4(4) . . ?
F2 C18 S1 112.2(3) . . ?
C3 C2 N2 107.2(4) . . ?
C23 C19 C20 109.3(4) . . ?
C23 C19 Ni1 73.7(3) . . ?
C20 C19 Ni1 71.2(2) . . ?
C24 Ni2 N3 94.38(17) . . ?
C24 Ni2 C44 102.78(18) . . ?
N3 Ni2 C44 155.18(17) . . ?
C24 Ni2 C46 165.02(18) . . ?
N3 Ni2 C46 96.32(17) . . ?
C44 Ni2 C46 63.94(19) . . ?
C24 Ni2 C43 110.21(18) . . ?
N3 Ni2 C43 146.86(17) . . ?
C44 Ni2 C43 39.60(18) . . ?
C46 Ni2 C43 64.66(18) . . ?
C24 Ni2 C42 143.62(19) . . ?
N3 Ni2 C42 110.19(17) . . ?
C44 Ni2 C42 64.79(18) . . ?
C46 Ni2 C42 39.21(19) . . ?
C43 Ni2 C42 38.11(18) . . ?
C24 Ni2 C45 127.61(18) . . ?
N3 Ni2 C45 117.29(17) . . ?
C44 Ni2 C45 37.94(19) . . ?
C46 Ni2 C45 37.51(19) . . ?
C43 Ni2 C45 64.55(18) . . ?
C42 Ni2 C45 64.19(18) . . ?
N5 C24 N4 103.2(4) . . ?
N5 C24 Ni2 124.6(3) . . ?
N4 C24 Ni2 132.3(3) . . ?
C24 N4 C26 111.5(4) . . ?
C24 N4 C27 127.5(4) . . ?
C26 N4 C27 120.5(4) . . ?
C28 C27 C32 122.4(4) . . ?
C28 C27 N4 120.0(4) . . ?
C32 C27 N4 117.5(4) . . ?
C26 C25 N5 106.6(4) . . ?
C24 N5 C25 111.8(4) . . ?
C24 N5 C36 126.7(4) . . ?
C25 N5 C36 121.3(4) . . ?
C42 C43 C44 107.2(4) . . ?
C42 C43 Ni2 71.8(3) . . ?
C44 C43 Ni2 69.1(2) . . ?
C45 C46 C42 109.8(4) . . ?
C45 C46 Ni2 73.9(3) . . ?
C42 C46 Ni2 71.8(3) . . ?
C45 C44 C43 109.1(4) . . ?
C45 C44 Ni2 74.3(3) . . ?
C43 C44 Ni2 71.3(3) . . ?
C27 C32 C31 117.8(4) . . ?
C27 C32 C33 121.3(4) . . ?
C31 C32 C33 120.9(4) . . ?
C31 C30 C29 118.4(4) . . ?
C31 C30 C35 121.3(4) . . ?
C29 C30 C35 120.3(4) . . ?
C27 C28 C29 118.0(4) . . ?
C27 C28 C34 121.2(4) . . ?
C29 C28 C34 120.8(4) . . ?
C30 C31 C32 121.7(4) . . ?
C46 C45 C44 106.9(4) . . ?
C46 C45 Ni2 68.6(3) . . ?
C44 C45 Ni2 67.8(3) . . ?
C25 C26 N4 106.9(4) . . ?
C28 C29 C30 121.6(4) . . ?
C43 C42 C46 106.6(4) . . ?
C43 C42 Ni2 70.0(3) . . ?
C46 C42 Ni2 69.0(3) . . ?
O3 S2 O4 118.6(2) . . ?
O3 S2 N3 112.47(19) . . ?
O4 S2 N3 113.4(2) . . ?
O3 S2 C41 101.0(2) . . ?
O4 S2 C41 101.5(2) . . ?
N3 S2 C41 107.9(2) . . ?
N5 C36 C37 112.9(3) . . ?
N2 C13 C14 113.6(3) . . ?
F4 C41 F5 108.1(4) . . ?
F4 C41 F6 107.4(4) . . ?
F5 C41 F6 107.7(4) . . ?
F4 C41 S2 111.0(3) . . ?
F5 C41 S2 111.2(3) . . ?
F6 C41 S2 111.3(3) . . ?
C37 N3 S2 116.3(3) . . ?
C37 N3 Ni2 115.5(3) . . ?
S2 N3 Ni2 128.1(2) . . ?
C40 C38 C39 110.3(4) . . ?
C40 C38 C37 111.1(4) . . ?
C39 C38 C37 110.0(4) . . ?
N3 C37 C36 108.5(3) . . ?
N3 C37 C38 111.4(3) . . ?
C36 C37 C38 115.2(4) . . ?
C17 C15 C16 109.7(4) . . ?
C17 C15 C14 110.1(4) . . ?
C16 C15 C14 110.6(4) . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.064

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1952210'
loop_
_audit_author_name
_audit_author_address
'Jitendra K. Bera' 'Indian Institute of Technology Kanpur'
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H50 Cl4 F6 N6 Ni O4 S2'
_chemical_formula_weight         1021.46

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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.504(5)
_cell_length_b                   15.705(6)
_cell_length_c                   13.626(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.704(7)
_cell_angle_gamma                90
_cell_volume                     2410.7(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4039
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.51

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   0.5388
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20779
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.526
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11011
_reflns_number_gt                6711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.879
_reflns_Friedel_fraction_full    0.987

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2239 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(9)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         11011
_refine_ls_number_parameters     559
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.12749(6) 0.33814(5) 0.92147(5) 0.0484(2) Uani 1 1 d . . . . .
O1 O 0.4346(4) 0.2699(4) 0.6761(3) 0.0775(14) Uani 1 1 d . . . . .
C2 C 0.1828(6) 0.4562(4) 0.6677(5) 0.0620(17) Uani 1 1 d . . . . .
H2 H 0.166983 0.464075 0.597147 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2604(6) 0.5002(4) 0.7353(5) 0.0618(18) Uani 1 1 d . . . . .
H3 H 0.311189 0.544474 0.721899 0.074 Uiso 1 1 calc R U . . .
C1 C 0.1715(5) 0.4036(4) 0.8193(4) 0.0489(14) Uani 1 1 d . . . . .
N2 N 0.1299(4) 0.3972(3) 0.7200(4) 0.0525(12) Uani 1 1 d . . . . .
N1 N 0.2524(4) 0.4684(3) 0.8294(4) 0.0522(12) Uani 1 1 d . . . . .
C9 C 0.3133(6) 0.5737(4) 0.9602(5) 0.0565(16) Uani 1 1 d . . . . .
C4 C 0.3324(5) 0.4956(4) 0.9202(5) 0.0527(15) Uani 1 1 d . . . . .
C8 C 0.3957(6) 0.5981(4) 1.0475(5) 0.0623(17) Uani 1 1 d . . . . .
H8 H 0.385603 0.651717 1.076929 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4281(6) 0.4440(5) 0.9587(5) 0.0661(19) Uani 1 1 d . . . . .
C7 C 0.4895(6) 0.5479(5) 1.0917(5) 0.0678(19) Uani 1 1 d . . . . .
C6 C 0.5059(6) 0.4719(5) 1.0467(5) 0.0703(19) Uani 1 1 d . . . . .
H6 H 0.571418 0.436992 1.075598 0.084 Uiso 1 1 calc R U . . .
C12 C 0.5747(7) 0.5740(6) 1.1863(6) 0.089(3) Uani 1 1 d . . . . .
H12A H 0.547069 0.627096 1.211767 0.133 Uiso 1 1 calc R U . . .
H12B H 0.653765 0.582830 1.171641 0.133 Uiso 1 1 calc R U . . .
H12C H 0.578478 0.529199 1.236842 0.133 Uiso 1 1 calc R U . . .
C10 C 0.2124(6) 0.6320(4) 0.9175(5) 0.073(2) Uani 1 1 d . . . . .
H10A H 0.203588 0.634780 0.844563 0.109 Uiso 1 1 calc R U . . .
H10B H 0.228691 0.689051 0.946072 0.109 Uiso 1 1 calc R U . . .
H10C H 0.138902 0.610140 0.934117 0.109 Uiso 1 1 calc R U . . .
C13 C 0.0463(5) 0.3324(4) 0.6717(4) 0.0569(15) Uani 1 1 d . . . . .
H13A H -0.026749 0.360893 0.635632 0.068 Uiso 1 1 calc R U . . .
H13B H 0.024040 0.295740 0.724117 0.068 Uiso 1 1 calc R U . . .
C14 C 0.0952(6) 0.2765(4) 0.5982(4) 0.0584(16) Uani 1 1 d . . . . .
H14 H 0.097354 0.312231 0.537860 0.070 Uiso 1 1 calc R U . . .
C31 C -0.2742(5) 0.3496(5) 0.7116(5) 0.074(2) Uani 1 1 d . . . . .
H31 H -0.323502 0.300519 0.705460 0.089 Uiso 1 1 calc R U . . .
C27 C -0.1304(5) 0.4394(4) 0.8106(5) 0.0537(15) Uani 1 1 d . . . . .
C28 C -0.1322(6) 0.4937(4) 0.7303(5) 0.0610(17) Uani 1 1 d . . . . .
C30 C -0.2780(6) 0.4006(6) 0.6285(6) 0.078(2) Uani 1 1 d . . . . .
C29 C -0.2076(6) 0.4716(5) 0.6399(5) 0.0701(19) Uani 1 1 d . . . . .
H29 H -0.209991 0.507632 0.583526 0.084 Uiso 1 1 calc R U . . .
C34 C -0.0605(7) 0.5731(4) 0.7381(6) 0.080(2) Uani 1 1 d . . . . .
H34A H -0.088420 0.613029 0.783555 0.120 Uiso 1 1 calc R U . . .
H34B H -0.069053 0.599120 0.671634 0.120 Uiso 1 1 calc R U . . .
H34C H 0.023184 0.559525 0.764218 0.120 Uiso 1 1 calc R U . . .
C33 C -0.2036(7) 0.3110(6) 0.8935(6) 0.100(3) Uani 1 1 d . . . . .
H33A H -0.140415 0.268228 0.899662 0.151 Uiso 1 1 calc R U . . .
H33B H -0.280715 0.282348 0.884364 0.151 Uiso 1 1 calc R U . . .
H33C H -0.191395 0.345773 0.954407 0.151 Uiso 1 1 calc R U . . .
C32 C -0.2007(5) 0.3671(5) 0.8044(5) 0.0687(19) Uani 1 1 d . . . . .
N4 N -0.0616(4) 0.4647(3) 0.9075(4) 0.0536(12) Uani 1 1 d . . . . .
C21 C -0.0178(6) 0.5384(4) 1.0458(5) 0.0627(18) Uani 1 1 d . . . . .
H21 H -0.018780 0.578550 1.097735 0.075 Uiso 1 1 calc R U . . .
N5 N 0.0675(4) 0.4772(3) 1.0439(4) 0.0512(12) Uani 1 1 d . . . . .
C20 C -0.0978(6) 0.5307(5) 0.9622(6) 0.069(2) Uani 1 1 d . . . . .
H20 H -0.167452 0.564192 0.942892 0.083 Uiso 1 1 calc R U . . .
C19 C 0.0438(5) 0.4310(4) 0.9596(4) 0.0479(14) Uani 1 1 d . . . . .
C22 C 0.1741(5) 0.4669(4) 1.1238(4) 0.0583(16) Uani 1 1 d . . . . .
H22A H 0.226296 0.516902 1.122873 0.070 Uiso 1 1 calc R U . . .
H22B H 0.218024 0.415935 1.108818 0.070 Uiso 1 1 calc R U . . .
C15 C 0.0180(7) 0.1999(5) 0.5625(7) 0.089(2) Uani 1 1 d . . . . .
H15 H 0.047241 0.176904 0.503412 0.107 Uiso 1 1 calc R U . . .
O2 O 0.3086(4) 0.3429(4) 0.5300(3) 0.0798(13) Uani 1 1 d . . . . .
N3 N 0.2194(5) 0.2521(4) 0.6418(5) 0.0614(16) Uani 1 1 d . . . . .
C11 C 0.4573(7) 0.3643(5) 0.9071(7) 0.104(3) Uani 1 1 d . . . . .
H11A H 0.391432 0.323816 0.901465 0.156 Uiso 1 1 calc R U . . .
H11B H 0.529675 0.338594 0.946176 0.156 Uiso 1 1 calc R U . . .
H11C H 0.469715 0.378651 0.839966 0.156 Uiso 1 1 calc R U . . .
C17 C -0.1114(7) 0.2238(6) 0.5237(6) 0.103(3) Uani 1 1 d . . . . .
H17A H -0.151913 0.177476 0.482188 0.154 Uiso 1 1 calc R U . . .
H17B H -0.115570 0.275891 0.483458 0.154 Uiso 1 1 calc R U . . .
H17C H -0.150090 0.233598 0.580515 0.154 Uiso 1 1 calc R U . . .
S1 S 0.33178(17) 0.27404(12) 0.59757(13) 0.0632(4) Uani 1 1 d . . . . .
C16 C 0.0274(10) 0.1329(7) 0.6312(10) 0.165(6) Uani 1 1 d . . . . .
H16A H -0.023509 0.144422 0.679278 0.248 Uiso 1 1 calc R U . . .
H16B H 0.110015 0.127551 0.667060 0.248 Uiso 1 1 calc R U . . .
H16C H 0.002270 0.079724 0.595496 0.248 Uiso 1 1 calc R U . . .
F1 F 0.2622(5) 0.1806(3) 0.4387(3) 0.1073(16) Uani 1 1 d . . . . .
F2 F 0.3537(5) 0.1117(3) 0.5643(4) 0.1155(18) Uani 1 1 d . . . . .
C18 C 0.3494(8) 0.1844(6) 0.5164(6) 0.081(2) Uani 1 1 d . . . . .
C35 C -0.3625(7) 0.3816(7) 0.5303(6) 0.107(3) Uani 1 1 d . . . . .
H35A H -0.357329 0.321090 0.514035 0.160 Uiso 1 1 calc R U . . .
H35B H -0.341034 0.416184 0.476834 0.160 Uiso 1 1 calc R U . . .
H35C H -0.443871 0.395129 0.536533 0.160 Uiso 1 1 calc R U . . .
C23 C 0.1487(6) 0.4578(4) 1.2280(4) 0.0562(16) Uani 1 1 d . . . . .
H23 H 0.097431 0.506460 1.240213 0.067 Uiso 1 1 calc R U . . .
Cl2 Cl 0.08760(17) 0.26149(11) 1.04791(13) 0.0687(5) Uani 1 1 d . . . . .
C25 C 0.3521(8) 0.3923(8) 1.2927(6) 0.121(4) Uani 1 1 d . . . . .
H25A H 0.312564 0.337042 1.278627 0.181 Uiso 1 1 calc R U . . .
H25B H 0.415223 0.387581 1.352759 0.181 Uiso 1 1 calc R U . . .
H25C H 0.386520 0.409395 1.235603 0.181 Uiso 1 1 calc R U . . .
C26 C 0.3124(9) 0.5489(8) 1.3231(7) 0.132(4) Uani 1 1 d . . . . .
H26A H 0.386247 0.548861 1.373731 0.198 Uiso 1 1 calc R U . . .
H26B H 0.254476 0.586539 1.344744 0.198 Uiso 1 1 calc R U . . .
H26C H 0.328397 0.569141 1.259135 0.198 Uiso 1 1 calc R U . . .
C24 C 0.2624(7) 0.4584(7) 1.3101(6) 0.088(3) Uani 1 1 d . . . . .
H24 H 0.238286 0.442953 1.374347 0.105 Uiso 1 1 calc R U . . .
N6 N 0.0818(6) 0.3785(4) 1.2301(5) 0.0676(16) Uani 1 1 d . . . . .
S2 S -0.00560(17) 0.35748(12) 1.30183(14) 0.0704(5) Uani 1 1 d . . . . .
O4 O 0.0218(4) 0.4090(3) 1.3891(3) 0.0795(15) Uani 1 1 d . . . . .
F5 F -0.2307(4) 0.3803(4) 1.2908(4) 0.135(2) Uani 1 1 d . . . . .
F6 F -0.1498(4) 0.4763(4) 1.2186(4) 0.1082(16) Uani 1 1 d . . . . .
F4 F -0.1844(5) 0.3562(5) 1.1491(4) 0.136(2) Uani 1 1 d . . . . .
F3 F 0.4491(5) 0.1937(4) 0.4839(4) 0.128(2) Uani 1 1 d . . . . .
C36 C -0.1497(8) 0.3947(7) 1.2357(7) 0.089(2) Uani 1 1 d . . . . .
O3 O -0.0216(6) 0.2685(4) 1.3069(5) 0.107(2) Uani 1 1 d . . . . .
Cl1 Cl 0.20901(19) 0.22217(11) 0.87090(13) 0.0763(5) Uani 1 1 d . . . . .
Cl3 Cl -0.3972(3) 0.5915(3) 0.7937(3) 0.1722(15) Uani 1 1 d . . . . .
Cl4 Cl -0.5375(3) 0.7357(2) 0.8205(4) 0.1836(17) Uani 1 1 d . . . . .
C37 C -0.4157(9) 0.6737(8) 0.8688(9) 0.134(4) Uani 1 1 d . . . . .
H37A H -0.343623 0.709738 0.879828 0.161 Uiso 1 1 calc R U . . .
H37B H -0.424466 0.651013 0.934756 0.161 Uiso 1 1 calc R U . . .
H3A H 0.232(6) 0.228(4) 0.692(5) 0.06(2) Uiso 1 1 d . . . . .
H6N H 0.075(6) 0.339(5) 1.195(5) 0.06(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C19 1.878(6) . ?
Ni1 C1 1.880(6) . ?
Ni1 Cl1 2.2212(19) . ?
Ni1 Cl2 2.2246(19) . ?
O1 S1 1.427(5) . ?
C2 C3 1.337(9) . ?
C2 N2 1.383(8) . ?
C3 N1 1.396(8) . ?
C1 N2 1.345(7) . ?
C1 N1 1.368(7) . ?
N2 C13 1.462(8) . ?
N1 C4 1.449(7) . ?
C9 C4 1.377(9) . ?
C9 C8 1.415(9) . ?
C9 C10 1.500(9) . ?
C4 C5 1.383(9) . ?
C8 C7 1.373(10) . ?
C5 C6 1.413(9) . ?
C5 C11 1.506(10) . ?
C7 C6 1.373(10) . ?
C7 C12 1.509(9) . ?
C13 C14 1.523(9) . ?
C14 N3 1.482(8) . ?
C14 C15 1.516(10) . ?
C31 C30 1.381(10) . ?
C31 C32 1.399(9) . ?
C27 C28 1.384(9) . ?
C27 C32 1.387(9) . ?
C27 N4 1.450(8) . ?
C28 C29 1.399(9) . ?
C28 C34 1.487(9) . ?
C30 C29 1.368(10) . ?
C30 C35 1.516(10) . ?
C33 C32 1.506(10) . ?
N4 C19 1.380(7) . ?
N4 C20 1.389(8) . ?
C21 C20 1.316(9) . ?
C21 N5 1.377(8) . ?
N5 C19 1.340(7) . ?
N5 C22 1.473(7) . ?
C22 C23 1.514(8) . ?
C15 C16 1.398(13) . ?
C15 C17 1.523(11) . ?
O2 S1 1.410(5) . ?
N3 S1 1.571(6) . ?
S1 C18 1.826(9) . ?
F1 C18 1.304(8) . ?
F2 C18 1.311(9) . ?
C18 F3 1.319(9) . ?
C23 N6 1.467(9) . ?
C23 C24 1.540(9) . ?
C25 C24 1.516(12) . ?
C26 C24 1.529(14) . ?
N6 S2 1.573(6) . ?
S2 O3 1.413(6) . ?
S2 O4 1.419(5) . ?
S2 C36 1.816(9) . ?
F5 C36 1.329(9) . ?
F6 C36 1.303(10) . ?
F4 C36 1.313(10) . ?
Cl3 C37 1.687(12) . ?
Cl4 C37 1.724(11) . ?

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
C19 Ni1 C1 90.6(2) . . ?
C19 Ni1 Cl1 174.29(19) . . ?
C1 Ni1 Cl1 91.39(19) . . ?
C19 Ni1 Cl2 90.48(18) . . ?
C1 Ni1 Cl2 176.24(19) . . ?
Cl1 Ni1 Cl2 87.88(7) . . ?
C3 C2 N2 107.1(6) . . ?
C2 C3 N1 106.8(6) . . ?
N2 C1 N1 104.6(5) . . ?
N2 C1 Ni1 127.6(5) . . ?
N1 C1 Ni1 127.8(4) . . ?
C1 N2 C2 111.4(5) . . ?
C1 N2 C13 124.9(5) . . ?
C2 N2 C13 123.6(5) . . ?
C1 N1 C3 110.1(5) . . ?
C1 N1 C4 127.4(5) . . ?
C3 N1 C4 122.0(5) . . ?
C4 C9 C8 116.1(6) . . ?
C4 C9 C10 124.2(6) . . ?
C8 C9 C10 119.6(6) . . ?
C9 C4 C5 123.4(6) . . ?
C9 C4 N1 118.4(6) . . ?
C5 C4 N1 118.0(6) . . ?
C7 C8 C9 123.1(6) . . ?
C4 C5 C6 117.3(6) . . ?
C4 C5 C11 123.1(6) . . ?
C6 C5 C11 119.4(7) . . ?
C6 C7 C8 118.0(6) . . ?
C6 C7 C12 119.6(7) . . ?
C8 C7 C12 122.3(7) . . ?
C7 C6 C5 121.9(7) . . ?
N2 C13 C14 113.5(5) . . ?
N3 C14 C15 112.2(6) . . ?
N3 C14 C13 109.9(5) . . ?
C15 C14 C13 113.5(6) . . ?
C30 C31 C32 122.7(7) . . ?
C28 C27 C32 122.7(6) . . ?
C28 C27 N4 118.0(6) . . ?
C32 C27 N4 118.9(6) . . ?
C27 C28 C29 116.8(6) . . ?
C27 C28 C34 122.7(6) . . ?
C29 C28 C34 120.5(6) . . ?
C29 C30 C31 117.4(7) . . ?
C29 C30 C35 121.3(8) . . ?
C31 C30 C35 121.1(7) . . ?
C30 C29 C28 123.3(7) . . ?
C27 C32 C31 117.0(6) . . ?
C27 C32 C33 122.6(6) . . ?
C31 C32 C33 120.4(7) . . ?
C19 N4 C20 109.8(5) . . ?
C19 N4 C27 128.5(5) . . ?
C20 N4 C27 121.7(5) . . ?
C20 C21 N5 107.2(6) . . ?
C19 N5 C21 111.8(5) . . ?
C19 N5 C22 124.6(5) . . ?
C21 N5 C22 123.5(5) . . ?
C21 C20 N4 107.4(6) . . ?
N5 C19 N4 103.8(5) . . ?
N5 C19 Ni1 129.1(4) . . ?
N4 C19 Ni1 127.0(4) . . ?
N5 C22 C23 114.4(5) . . ?
C16 C15 C14 114.9(7) . . ?
C16 C15 C17 110.8(9) . . ?
C14 C15 C17 112.5(7) . . ?
C14 N3 S1 126.2(5) . . ?
O2 S1 O1 122.9(3) . . ?
O2 S1 N3 110.9(3) . . ?
O1 S1 N3 108.9(3) . . ?
O2 S1 C18 103.0(4) . . ?
O1 S1 C18 104.0(4) . . ?
N3 S1 C18 105.3(4) . . ?
F1 C18 F2 108.0(7) . . ?
F1 C18 F3 108.1(7) . . ?
F2 C18 F3 108.5(8) . . ?
F1 C18 S1 111.4(6) . . ?
F2 C18 S1 111.5(6) . . ?
F3 C18 S1 109.2(6) . . ?
N6 C23 C22 107.5(5) . . ?
N6 C23 C24 111.3(6) . . ?
C22 C23 C24 112.6(5) . . ?
C25 C24 C26 113.8(8) . . ?
C25 C24 C23 112.7(7) . . ?
C26 C24 C23 109.5(8) . . ?
C23 N6 S2 126.5(5) . . ?
O3 S2 O4 122.1(4) . . ?
O3 S2 N6 110.1(4) . . ?
O4 S2 N6 109.8(4) . . ?
O3 S2 C36 103.2(5) . . ?
O4 S2 C36 104.9(4) . . ?
N6 S2 C36 105.0(4) . . ?
F6 C36 F4 107.7(8) . . ?
F6 C36 F5 107.0(8) . . ?
F4 C36 F5 108.0(8) . . ?
F6 C36 S2 111.9(7) . . ?
F4 C36 S2 112.2(7) . . ?
F5 C36 S2 109.8(6) . . ?
Cl3 C37 Cl4 113.1(6) . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.054

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1952209'
loop_
_audit_author_name
_audit_author_address
'Jitendra K. Bera' 'Indian Institute of Technology Kanpur'
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H47 F6 N9 Ni O5 S2'
_chemical_formula_weight         922.65

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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'

_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.
;

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'

_cell_length_a                   23.6705(11)
_cell_length_b                   23.6705(11)
_cell_length_c                   16.1646(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7843.5(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.98

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   0.6119
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.514
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95940
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_full        25.096
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9299
_reflns_number_gt                7523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+0.4831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9299
_refine_ls_number_parameters     562
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.055


