# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1997887'
loop_
_audit_author_name
_audit_author_address
'chen wei'
;Nankai University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_date             2019-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H26 N2 Ni O S2, 2(C0.5 H Cl), H O0.5'
_chemical_formula_sum            'C14 H29 Cl2 N2 Ni O1.50 S2'
_chemical_formula_weight         443.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'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, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.079(5)
_cell_length_b                   14.047(3)
_cell_length_c                   12.304(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.83(3)
_cell_angle_gamma                90
_cell_volume                     4003.9(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5766
_cell_measurement_temperature    113
_cell_measurement_theta_min      1.6954
_cell_measurement_theta_max      27.8864
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23673
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.871
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3953
_reflns_number_total             4766
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+8.1997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 S1-O1 \\sim S1-O1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O1A)
4. Rigid body (RIGU) restrains
 C15, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1A)=1-FVAR(1)
 Sof(O1)=FVAR(1)
 Fixed Sof: H14A(0.5) H14B(0.5) H15A(0.5) H15B(0.5)
6.a Free rotating group:
 O2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C14(H14A,H14B), C15(H15A,H15B)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.69925(2) 0.52815(3) 0.73305(3) 0.02260(15) Uani 1 1 d . . . . .
S1 S 0.64302(4) 0.40749(6) 0.71651(7) 0.0282(2) Uani 1 1 d D . . . .
S2 S 0.76687(4) 0.46170(6) 0.85953(8) 0.0319(2) Uani 1 1 d . . . . .
O1 O 0.59553(12) 0.4274(2) 0.7734(2) 0.0316(7) Uani 0.861(5) 1 d D . . A 1
N1 N 0.64130(13) 0.5960(2) 0.6172(2) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.74484(13) 0.6425(2) 0.7335(2) 0.0293(6) Uani 1 1 d . . . . .
C1 C 0.61027(15) 0.4285(2) 0.5633(3) 0.0274(7) Uani 1 1 d . . . . .
C2 C 0.65649(18) 0.4024(3) 0.5054(3) 0.0345(8) Uani 1 1 d . . . . .
H2A H 0.692195 0.436762 0.541435 0.052 Uiso 1 1 calc GR . . . .
H2B H 0.643373 0.420004 0.425369 0.052 Uiso 1 1 calc GR . . . .
H2C H 0.663696 0.333726 0.512050 0.052 Uiso 1 1 calc GR . . . .
C3 C 0.55664(18) 0.3650(3) 0.5230(3) 0.0396(9) Uani 1 1 d . . . . .
H3A H 0.567969 0.298025 0.535322 0.059 Uiso 1 1 calc GR . . . .
H3B H 0.538823 0.375916 0.442319 0.059 Uiso 1 1 calc GR . . . .
H3C H 0.528903 0.380611 0.565628 0.059 Uiso 1 1 calc GR . . . .
C4 C 0.59353(16) 0.5330(2) 0.5531(3) 0.0290(7) Uani 1 1 d . . . . .
H4A H 0.582721 0.551557 0.472401 0.035 Uiso 1 1 calc R . . . .
H4B H 0.559326 0.542470 0.581863 0.035 Uiso 1 1 calc R . . . .
C5 C 0.67363(18) 0.6410(3) 0.5425(3) 0.0336(8) Uani 1 1 d . . . . .
H5A H 0.652556 0.698186 0.505889 0.040 Uiso 1 1 calc R . . . .
H5B H 0.676186 0.595681 0.482513 0.040 Uiso 1 1 calc R . . . .
C6 C 0.73475(18) 0.6696(3) 0.6115(3) 0.0347(8) Uani 1 1 d . . . . .
H6A H 0.763589 0.637425 0.580227 0.042 Uiso 1 1 calc R . . . .
H6B H 0.739734 0.739175 0.605595 0.042 Uiso 1 1 calc R . . . .
C7 C 0.61669(17) 0.6722(3) 0.6756(3) 0.0321(8) Uani 1 1 d . . . . .
H7A H 0.603189 0.643085 0.737133 0.039 Uiso 1 1 calc R . . . .
H7B H 0.582836 0.701013 0.621064 0.039 Uiso 1 1 calc R . . . .
C8 C 0.65996(19) 0.7497(3) 0.7246(3) 0.0374(9) Uani 1 1 d . . . . .
H8A H 0.643434 0.790336 0.773705 0.045 Uiso 1 1 calc R . . . .
H8B H 0.664524 0.789951 0.661602 0.045 Uiso 1 1 calc R . . . .
C9 C 0.71949(18) 0.7179(3) 0.7926(3) 0.0332(8) Uani 1 1 d . . . . .
H9A H 0.745599 0.773643 0.807577 0.040 Uiso 1 1 calc R . . . .
H9B H 0.717002 0.692749 0.866326 0.040 Uiso 1 1 calc R . . . .
C10 C 0.80790(17) 0.6245(3) 0.7877(4) 0.0387(9) Uani 1 1 d . . . . .
H10A H 0.826994 0.686345 0.812169 0.046 Uiso 1 1 calc R . . . .
H10B H 0.825166 0.597746 0.729980 0.046 Uiso 1 1 calc R . . . .
C11 C 0.82110(17) 0.5578(3) 0.8886(4) 0.0390(9) Uani 1 1 d . . . . .
C12 C 0.8804(2) 0.5149(4) 0.9006(5) 0.0532(12) Uani 1 1 d . . . . .
H12A H 0.888135 0.465991 0.959633 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.909781 0.564875 0.921071 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.881533 0.485996 0.828671 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.8231(2) 0.6066(3) 1.0006(4) 0.0466(10) Uani 1 1 d . . . . .
H13A H 0.784146 0.627540 0.999956 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.848799 0.661877 1.010749 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.837473 0.561687 1.062832 0.070 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.47083(8) 0.18098(11) 0.62942(12) 0.0753(4) Uani 1 1 d . . . . .
C14 C 0.500000 0.2510(5) 0.750000 0.0521(16) Uani 1 2 d S T P . .
H14A H 0.469382 0.292508 0.763804 0.063 Uiso 0.5 1 calc R . . . .
H14B H 0.530620 0.292503 0.736196 0.063 Uiso 0.5 1 calc R . . . .
O2 O 0.500000 0.5429(4) 0.750000 0.0572(12) Uani 1 2 d S T P . .
H2 H 0.527572 0.503720 0.773316 0.086 Uiso 1 1 d G . . . .
Cl2 Cl 1.00149(10) 0.3646(2) 0.86787(18) 0.1172(8) Uani 1 1 d . U . . .
C15 C 1.000000 0.4305(8) 0.750000 0.135(6) Uani 1 2 d S TU P . .
H15A H 0.965530 0.472097 0.733153 0.162 Uiso 0.5 1 calc R . . . .
H15B H 1.034468 0.472100 0.766847 0.162 Uiso 0.5 1 calc R . . . .
O1A O 0.6581(7) 0.3168(11) 0.7450(14) 0.0316(7) Uani 0.139(5) 1 d D . . 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 S1 2.1440(10) . ?
Ni1 S2 2.1358(12) . ?
Ni1 N1 1.950(3) . ?
Ni1 N2 1.945(3) . ?
S1 O1 1.521(3) . ?
S1 C1 1.858(3) . ?
S1 O1A 1.344(15) . ?
S2 C11 1.844(4) . ?
N1 C4 1.494(4) . ?
N1 C5 1.497(4) . ?
N1 C7 1.499(4) . ?
N2 C6 1.503(4) . ?
N2 C9 1.504(5) . ?
N2 C10 1.504(5) . ?
C1 C2 1.521(5) . ?
C1 C3 1.536(5) . ?
C1 C4 1.519(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.538(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.513(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.517(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.518(6) . ?
C11 C12 1.520(6) . ?
C11 C13 1.528(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Cl1 C14 1.759(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O2 H2 0.8499 . ?
O2 H2 0.85(7) 2_656 ?
Cl2 C15 1.712(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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
S2 Ni1 S1 93.43(4) . . ?
N1 Ni1 S1 90.56(9) . . ?
N1 Ni1 S2 175.97(9) . . ?
N2 Ni1 S1 174.04(9) . . ?
N2 Ni1 S2 92.36(10) . . ?
N2 Ni1 N1 83.64(13) . . ?
O1 S1 Ni1 110.20(13) . . ?
O1 S1 C1 105.88(16) . . ?
C1 S1 Ni1 93.04(12) . . ?
O1A S1 Ni1 127.3(7) . . ?
O1A S1 C1 115.1(7) . . ?
C11 S2 Ni1 100.37(14) . . ?
C4 N1 Ni1 113.0(2) . . ?
C4 N1 C5 112.4(3) . . ?
C4 N1 C7 109.1(3) . . ?
C5 N1 Ni1 105.5(2) . . ?
C5 N1 C7 109.4(3) . . ?
C7 N1 Ni1 107.2(2) . . ?
C6 N2 Ni1 105.6(2) . . ?
C6 N2 C9 109.2(3) . . ?
C6 N2 C10 110.7(3) . . ?
C9 N2 Ni1 106.2(2) . . ?
C10 N2 Ni1 111.3(2) . . ?
C10 N2 C9 113.4(3) . . ?
C2 C1 S1 105.9(2) . . ?
C2 C1 C3 111.6(3) . . ?
C3 C1 S1 108.8(2) . . ?
C4 C1 S1 105.5(2) . . ?
C4 C1 C2 113.9(3) . . ?
C4 C1 C3 110.7(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C1 112.3(3) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C1 C4 H4A 109.1 . . ?
C1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 C6 110.5(3) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
N2 C6 C5 110.8(3) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
N1 C7 C8 112.7(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
C7 C8 C9 116.9(3) . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
N2 C9 C8 112.8(3) . . ?
N2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
N2 C10 C11 115.3(3) . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C10 C11 S2 108.3(3) . . ?
C10 C11 C12 107.8(4) . . ?
C10 C11 C13 114.1(4) . . ?
C12 C11 S2 109.0(3) . . ?
C12 C11 C13 107.1(4) . . ?
C13 C11 S2 110.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Cl1 C14 Cl1 112.0(4) . 2_656 ?
Cl1 C14 H14A 109.2 2_656 . ?
Cl1 C14 H14A 109.2 . . ?
Cl1 C14 H14B 109.2 . . ?
Cl1 C14 H14B 109.2 2_656 . ?
H14A C14 H14B 107.9 . . ?
H2 O2 H2 99.2 . 2_656 ?
Cl2 C15 Cl2 114.6(7) 2_756 . ?
Cl2 C15 H15A 108.6 2_756 . ?
Cl2 C15 H15A 108.6 . . ?
Cl2 C15 H15B 108.6 2_756 . ?
Cl2 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10A O1A 0.99 2.03 2.882(16) 142.9 4_656 yes
O2 H2 O1 0.85 1.96 2.765(5) 158.7 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 C2 71.6(2) . . . . ?
Ni1 S1 C1 C3 -168.4(3) . . . . ?
Ni1 S1 C1 C4 -49.6(2) . . . . ?
Ni1 S2 C11 C10 -21.3(3) . . . . ?
Ni1 S2 C11 C12 -138.3(3) . . . . ?
Ni1 S2 C11 C13 104.3(3) . . . . ?
Ni1 N1 C4 C1 -19.6(3) . . . . ?
Ni1 N1 C5 C6 -33.1(3) . . . . ?
Ni1 N1 C7 C8 67.9(3) . . . . ?
Ni1 N2 C6 C5 31.6(4) . . . . ?
Ni1 N2 C9 C8 -69.2(3) . . . . ?
Ni1 N2 C10 C11 -37.2(4) . . . . ?
S1 C1 C4 N1 48.1(3) . . . . ?
O1 S1 C1 C2 -176.4(2) . . . . ?
O1 S1 C1 C3 -56.4(3) . . . . ?
O1 S1 C1 C4 62.4(3) . . . . ?
N1 C5 C6 N2 1.0(4) . . . . ?
N1 C7 C8 C9 -47.3(4) . . . . ?
N2 C10 C11 S2 38.4(4) . . . . ?
N2 C10 C11 C12 156.1(3) . . . . ?
N2 C10 C11 C13 -85.1(4) . . . . ?
C2 C1 C4 N1 -67.7(4) . . . . ?
C3 C1 C4 N1 165.6(3) . . . . ?
C4 N1 C5 C6 -156.6(3) . . . . ?
C4 N1 C7 C8 -169.4(3) . . . . ?
C5 N1 C4 C1 99.7(3) . . . . ?
C5 N1 C7 C8 -46.0(4) . . . . ?
C6 N2 C9 C8 44.2(4) . . . . ?
C6 N2 C10 C11 -154.4(3) . . . . ?
C7 N1 C4 C1 -138.8(3) . . . . ?
C7 N1 C5 C6 82.0(4) . . . . ?
C7 C8 C9 N2 48.2(4) . . . . ?
C9 N2 C6 C5 -82.2(4) . . . . ?
C9 N2 C10 C11 82.5(4) . . . . ?
C10 N2 C6 C5 152.2(3) . . . . ?
C10 N2 C9 C8 168.2(3) . . . . ?
O1A S1 C1 C2 -62.5(8) . . . . ?
O1A S1 C1 C3 57.6(8) . . . . ?
O1A S1 C1 C4 176.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1997891'
loop_
_audit_author_name
_audit_author_address
'chen wei'
;Nankai University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_date             2019-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H52 N4 Ni3 S4, 2(B F4)'
_chemical_formula_sum            'C26 H52 B2 F8 N4 Ni3 S4'
_chemical_formula_weight         898.70
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.4220(13)
_cell_length_b                   27.134(5)
_cell_length_c                   10.320(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.03(3)
_cell_angle_gamma                90
_cell_volume                     1784.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    113.15
_cell_measurement_theta_min      1.9883
_cell_measurement_theta_max      27.9544
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and methanol  by solvent layering'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20403
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.926
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3692
_reflns_number_total             4246
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+6.3205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1537
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.53234(11) 0.60637(2) 0.41695(7) 0.01829(19) Uani 1 1 d . . . . .
Ni2 Ni 0.500000 0.500000 0.500000 0.0169(2) Uani 1 2 d S T P . .
S1 S 0.4979(2) 0.53908(5) 0.30605(12) 0.0179(3) Uani 1 1 d . . . . .
S2 S 0.3850(2) 0.57249(5) 0.57105(13) 0.0194(3) Uani 1 1 d . . . . .
N1 N 0.6876(7) 0.63760(17) 0.2920(4) 0.0224(10) Uani 1 1 d . . . . .
N2 N 0.5973(7) 0.66536(17) 0.5166(5) 0.0237(10) Uani 1 1 d . . . . .
C1 C 0.7586(8) 0.5481(2) 0.2412(5) 0.0200(11) Uani 1 1 d . . . . .
C2 C 0.9370(9) 0.5390(2) 0.3506(6) 0.0264(13) Uani 1 1 d . . . . .
H2A H 0.918536 0.560251 0.425166 0.040 Uiso 1 1 calc GR . . . .
H2B H 1.071470 0.546512 0.319255 0.040 Uiso 1 1 calc GR . . . .
H2C H 0.935502 0.504402 0.377722 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.7821(9) 0.5146(2) 0.1255(6) 0.0277(13) Uani 1 1 d . . . . .
H3A H 0.800129 0.480443 0.155843 0.042 Uiso 1 1 calc GR . . . .
H3B H 0.905142 0.524706 0.084490 0.042 Uiso 1 1 calc GR . . . .
H3C H 0.656288 0.517000 0.061726 0.042 Uiso 1 1 calc GR . . . .
C4 C 0.7438(9) 0.6015(2) 0.1918(6) 0.0259(13) Uani 1 1 d . . . . .
H4A H 0.880396 0.611130 0.164082 0.031 Uiso 1 1 calc R . . . .
H4B H 0.636961 0.603323 0.114205 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8766(9) 0.6611(2) 0.3663(6) 0.0296(14) Uani 1 1 d . . . . .
H5A H 0.918046 0.690498 0.318730 0.035 Uiso 1 1 calc R . . . .
H5B H 0.995347 0.637588 0.375080 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8236(9) 0.6765(2) 0.5045(6) 0.0309(14) Uani 1 1 d . . . . .
H6A H 0.914998 0.658212 0.572409 0.037 Uiso 1 1 calc R . . . .
H6B H 0.850250 0.712131 0.518046 0.037 Uiso 1 1 calc R . . . .
C7 C 0.5433(10) 0.6766(2) 0.2261(6) 0.0304(14) Uani 1 1 d . . . . .
H7A H 0.404752 0.661723 0.196807 0.037 Uiso 1 1 calc R . . . .
H7B H 0.602144 0.689072 0.148141 0.037 Uiso 1 1 calc R . . . .
C8 C 0.5156(11) 0.7195(2) 0.3188(6) 0.0333(15) Uani 1 1 d . . . . .
H8A H 0.403356 0.741269 0.276601 0.040 Uiso 1 1 calc R . . . .
H8B H 0.647150 0.738932 0.329722 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4611(9) 0.7056(2) 0.4549(6) 0.0284(13) Uani 1 1 d . . . . .
H9A H 0.476317 0.735063 0.511843 0.034 Uiso 1 1 calc R . . . .
H9B H 0.312675 0.694917 0.447547 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5563(10) 0.6585(2) 0.6560(6) 0.0296(13) Uani 1 1 d . . . . .
H10A H 0.416799 0.672534 0.665965 0.036 Uiso 1 1 calc R . . . .
H10B H 0.662182 0.677553 0.713272 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5621(9) 0.6048(2) 0.7027(5) 0.0243(12) Uani 1 1 d . . . . .
C12 C 0.7815(9) 0.5819(2) 0.7195(6) 0.0276(13) Uani 1 1 d . . . . .
H12A H 0.773016 0.547760 0.749491 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.873338 0.600851 0.784009 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.838571 0.582387 0.635663 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.4693(10) 0.6030(2) 0.8333(6) 0.0304(14) Uani 1 1 d . . . . .
H13A H 0.322928 0.614056 0.819818 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.550368 0.624740 0.896522 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.475543 0.569189 0.866756 0.046 Uiso 1 1 calc GR . . . .
F1 F 0.0912(9) 0.6997(2) 0.8498(6) 0.093(2) Uani 1 1 d . . . . .
F2 F 0.1005(6) 0.64051(15) 1.0049(4) 0.0456(10) Uani 1 1 d . . . . .
F3 F 0.1247(8) 0.72039(19) 1.0635(6) 0.0829(19) Uani 1 1 d . . . . .
F4 F -0.1811(6) 0.69110(16) 0.9660(4) 0.0499(11) Uani 1 1 d . . . . .
B1 B 0.0361(12) 0.6882(3) 0.9715(7) 0.0326(16) Uani 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 S1 2.1520(15) . ?
Ni1 S2 2.1536(16) . ?
Ni1 N1 1.921(5) . ?
Ni1 N2 1.921(5) . ?
Ni2 S1 2.2637(13) . ?
Ni2 S1 2.2637(13) 3_666 ?
Ni2 S2 2.2548(14) 3_666 ?
Ni2 S2 2.2548(14) . ?
S1 C1 1.894(5) . ?
S2 C11 1.878(6) . ?
N1 C4 1.500(7) . ?
N1 C5 1.497(7) . ?
N1 C7 1.511(7) . ?
N2 C6 1.504(7) . ?
N2 C9 1.492(7) . ?
N2 C10 1.505(7) . ?
C1 C2 1.528(8) . ?
C1 C3 1.523(8) . ?
C1 C4 1.535(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.563(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.532(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.536(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.536(8) . ?
C11 C12 1.530(8) . ?
C11 C13 1.540(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F1 B1 1.381(9) . ?
F2 B1 1.390(8) . ?
F3 B1 1.362(9) . ?
F4 B1 1.391(9) . ?

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
S1 Ni1 S2 90.27(6) . . ?
N1 Ni1 S1 92.60(15) . . ?
N1 Ni1 S2 174.34(15) . . ?
N2 Ni1 S1 173.41(15) . . ?
N2 Ni1 S2 92.66(16) . . ?
N2 Ni1 N1 84.0(2) . . ?
S1 Ni2 S1 180.00(6) 3_666 . ?
S2 Ni2 S1 84.96(5) 3_666 3_666 ?
S2 Ni2 S1 84.96(5) . . ?
S2 Ni2 S1 95.04(5) . 3_666 ?
S2 Ni2 S1 95.04(5) 3_666 . ?
S2 Ni2 S2 180.0 3_666 . ?
Ni1 S1 Ni2 86.45(5) . . ?
C1 S1 Ni1 92.31(17) . . ?
C1 S1 Ni2 117.61(18) . . ?
Ni1 S2 Ni2 86.63(5) . . ?
C11 S2 Ni1 93.06(18) . . ?
C11 S2 Ni2 116.65(19) . . ?
C4 N1 Ni1 111.3(3) . . ?
C4 N1 C7 109.4(4) . . ?
C5 N1 Ni1 107.4(4) . . ?
C5 N1 C4 112.5(4) . . ?
C5 N1 C7 110.3(4) . . ?
C7 N1 Ni1 105.7(4) . . ?
C6 N2 Ni1 105.7(4) . . ?
C6 N2 C10 112.8(5) . . ?
C9 N2 Ni1 107.7(4) . . ?
C9 N2 C6 109.9(5) . . ?
C9 N2 C10 109.6(5) . . ?
C10 N2 Ni1 110.9(4) . . ?
C2 C1 S1 109.5(4) . . ?
C2 C1 C4 114.1(5) . . ?
C3 C1 S1 112.1(4) . . ?
C3 C1 C2 110.2(5) . . ?
C3 C1 C4 108.2(5) . . ?
C4 C1 S1 102.6(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C1 113.4(4) . . ?
N1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C1 C4 H4A 108.9 . . ?
C1 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
N1 C5 C6 109.1(5) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N2 C6 C5 110.1(5) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
N1 C7 C8 111.3(5) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C7 C8 C9 116.1(5) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
N2 C9 C8 112.5(5) . . ?
N2 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
N2 C10 C11 114.6(5) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C10 C11 S2 103.1(4) . . ?
C10 C11 C13 107.9(5) . . ?
C12 C11 S2 111.1(4) . . ?
C12 C11 C10 114.1(5) . . ?
C12 C11 C13 109.8(5) . . ?
C13 C11 S2 110.7(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F1 B1 F2 109.6(6) . . ?
F1 B1 F4 108.5(6) . . ?
F2 B1 F4 109.2(6) . . ?
F3 B1 F1 110.9(7) . . ?
F3 B1 F2 109.7(6) . . ?
F3 B1 F4 108.9(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 C2 72.2(4) . . . . ?
Ni1 S1 C1 C3 -165.2(4) . . . . ?
Ni1 S1 C1 C4 -49.4(3) . . . . ?
Ni1 S2 C11 C10 47.8(4) . . . . ?
Ni1 S2 C11 C12 -74.8(4) . . . . ?
Ni1 S2 C11 C13 162.9(4) . . . . ?
Ni1 N1 C4 C1 -26.1(6) . . . . ?
Ni1 N1 C5 C6 -29.9(5) . . . . ?
Ni1 N1 C7 C8 71.1(5) . . . . ?
Ni1 N2 C6 C5 34.3(5) . . . . ?
Ni1 N2 C9 C8 -67.1(5) . . . . ?
Ni1 N2 C10 C11 23.8(6) . . . . ?
Ni2 S1 C1 C2 -15.0(4) . . . . ?
Ni2 S1 C1 C3 107.6(4) . . . . ?
Ni2 S1 C1 C4 -136.6(3) . . . . ?
Ni2 S2 C11 C10 135.5(3) . . . . ?
Ni2 S2 C11 C12 13.0(5) . . . . ?
Ni2 S2 C11 C13 -109.3(4) . . . . ?
S1 C1 C4 N1 52.6(5) . . . . ?
N1 C5 C6 N2 -3.0(7) . . . . ?
N1 C7 C8 C9 -49.1(7) . . . . ?
N2 C10 C11 S2 -50.2(6) . . . . ?
N2 C10 C11 C12 70.4(6) . . . . ?
N2 C10 C11 C13 -167.4(5) . . . . ?
C2 C1 C4 N1 -65.7(6) . . . . ?
C3 C1 C4 N1 171.3(4) . . . . ?
C4 N1 C5 C6 -152.7(5) . . . . ?
C4 N1 C7 C8 -169.0(5) . . . . ?
C5 N1 C4 C1 94.5(5) . . . . ?
C5 N1 C7 C8 -44.7(6) . . . . ?
C6 N2 C9 C8 47.5(6) . . . . ?
C6 N2 C10 C11 -94.7(6) . . . . ?
C7 N1 C4 C1 -142.5(5) . . . . ?
C7 N1 C5 C6 84.8(6) . . . . ?
C7 C8 C9 N2 47.0(7) . . . . ?
C9 N2 C6 C5 -81.6(6) . . . . ?
C9 N2 C10 C11 142.5(5) . . . . ?
C10 N2 C6 C5 155.8(5) . . . . ?
C10 N2 C9 C8 172.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1997890'
loop_
_audit_author_name
_audit_author_address
'chen wei'
;Nankai University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H26 Fe N2 Ni O5 S2'
_chemical_formula_sum            'C17 H26 Fe N2 Ni O5 S2'
_chemical_formula_weight         517.08
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.9746(3)
_cell_length_b                   14.4363(2)
_cell_length_c                   26.1448(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.359(2)
_cell_angle_gamma                90
_cell_volume                     5617.15(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10367
_cell_measurement_temperature    117(20)
_cell_measurement_theta_max      28.8420
_cell_measurement_theta_min      3.2240
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22432
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.039
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_temperature      117(20)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  79.00   1.00   15.00    --   18.47  37.00 -90.00   48
  2  ω     22.00  91.00   1.00   15.00    --   18.47  37.00-150.00   69
  3  ω    -10.00  33.00   1.00   15.00    --   18.47  77.00  90.00   43
  4  ω     29.00  60.00   1.00   15.00    --   18.47 -99.00-150.00   31
  5  ω    -16.00  60.00   1.00   15.00    --   18.47 -99.00 -30.00   76
  6  ω    -34.00  44.00   1.00   15.00    --   18.47 -37.00  60.00   78
  7  ω    -72.00 -39.00   1.00   15.00    --  -19.64-178.00 -90.00   33
  8  ω    -69.00 -42.00   1.00   15.00    --  -19.64-178.00 -30.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5550
_reflns_number_total             6641
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+4.2732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.73699(2) 0.63864(2) 0.39884(2) 0.01535(7) Uani 1 1 d . . . . .
Fe1 Fe 0.57101(2) 0.85231(2) 0.37939(2) 0.02411(9) Uani 1 1 d . . . . .
S2 S 0.69881(3) 0.77771(3) 0.41979(2) 0.01827(11) Uani 1 1 d . . . . .
S1 S 0.60657(3) 0.58793(3) 0.36849(2) 0.02062(11) Uani 1 1 d . . . . .
O2 O 0.45873(13) 0.71499(13) 0.42566(8) 0.0501(5) Uani 1 1 d . . . . .
O3 O 0.61982(13) 0.81908(13) 0.27444(6) 0.0423(4) Uani 1 1 d . . . . .
O4 O 0.40701(14) 0.94164(14) 0.33421(6) 0.0537(5) Uani 1 1 d . . . . .
O5 O 0.60271(15) 1.02019(13) 0.44269(7) 0.0550(5) Uani 1 1 d . . . . .
O1 O 0.58082(10) 0.51816(10) 0.40792(5) 0.0282(3) Uani 1 1 d . . . . .
N2 N 0.86170(11) 0.66613(11) 0.42647(6) 0.0175(3) Uani 1 1 d . . . . .
N1 N 0.78839(11) 0.51995(11) 0.38268(6) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.50494(16) 0.76646(17) 0.40788(9) 0.0330(5) Uani 1 1 d . . . . .
C2 C 0.60349(16) 0.83168(15) 0.31609(9) 0.0304(5) Uani 1 1 d . . . . .
C3 C 0.47184(18) 0.90634(17) 0.35171(8) 0.0352(6) Uani 1 1 d . . . . .
C4 C 0.59482(18) 0.95399(16) 0.41863(9) 0.0363(6) Uani 1 1 d . . . . .
C5 C 0.80833(14) 0.83039(13) 0.40847(7) 0.0212(4) Uani 1 1 d . . . . .
C6 C 0.81913(16) 0.83808(14) 0.35130(8) 0.0258(5) Uani 1 1 d . . . . .
H6A H 0.806728 0.777858 0.334721 0.039 Uiso 1 1 calc GR . . . .
H6B H 0.880727 0.857075 0.347103 0.039 Uiso 1 1 calc GR . . . .
H6C H 0.776877 0.884259 0.335335 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.81824(16) 0.92667(14) 0.43325(9) 0.0305(5) Uani 1 1 d . . . . .
H7A H 0.774603 0.969122 0.415032 0.046 Uiso 1 1 calc GR . . . .
H7B H 0.879200 0.949914 0.431111 0.046 Uiso 1 1 calc GR . . . .
H7C H 0.807238 0.922501 0.469437 0.046 Uiso 1 1 calc GR . . . .
C8 C 0.87700(14) 0.76610(13) 0.43841(7) 0.0220(4) Uani 1 1 d . . . . .
H8A H 0.937963 0.783280 0.430472 0.026 Uiso 1 1 calc R . . . .
H8B H 0.874745 0.775827 0.475731 0.026 Uiso 1 1 calc R . . . .
C9 C 0.88401(14) 0.61158(14) 0.47532(7) 0.0208(4) Uani 1 1 d . . . . .
H9A H 0.837615 0.623766 0.498663 0.025 Uiso 1 1 calc R . . . .
H9B H 0.942370 0.633277 0.492680 0.025 Uiso 1 1 calc R . . . .
C10 C 0.88930(14) 0.50826(14) 0.46616(7) 0.0223(4) Uani 1 1 d . . . . .
H10A H 0.894681 0.476346 0.499877 0.027 Uiso 1 1 calc R . . . .
H10B H 0.944662 0.495056 0.449983 0.027 Uiso 1 1 calc R . . . .
C11 C 0.80966(14) 0.46766(13) 0.43244(7) 0.0217(4) Uani 1 1 d . . . . .
H11A H 0.822775 0.402289 0.424604 0.026 Uiso 1 1 calc R . . . .
H11B H 0.756291 0.468481 0.451651 0.026 Uiso 1 1 calc R . . . .
C12 C 0.91705(14) 0.63133(14) 0.38600(7) 0.0213(4) Uani 1 1 d . . . . .
H12A H 0.978541 0.616686 0.401875 0.026 Uiso 1 1 calc R . . . .
H12B H 0.921476 0.679983 0.359716 0.026 Uiso 1 1 calc R . . . .
C13 C 0.87326(14) 0.54334(14) 0.36018(7) 0.0213(4) Uani 1 1 d . . . . .
H13A H 0.859755 0.553945 0.322706 0.026 Uiso 1 1 calc R . . . .
H13B H 0.915751 0.490766 0.365318 0.026 Uiso 1 1 calc R . . . .
C14 C 0.72657(14) 0.46059(13) 0.34716(7) 0.0222(4) Uani 1 1 d . . . . .
H14A H 0.700008 0.411915 0.367451 0.027 Uiso 1 1 calc R . . . .
H14B H 0.761655 0.429627 0.322134 0.027 Uiso 1 1 calc R . . . .
C15 C 0.65166(14) 0.51708(14) 0.31821(7) 0.0219(4) Uani 1 1 d . . . . .
C16 C 0.57810(16) 0.45222(15) 0.29411(8) 0.0285(5) Uani 1 1 d . . . . .
H16A H 0.556433 0.413636 0.320999 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.602482 0.412495 0.268610 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.528196 0.488912 0.277247 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.68198(15) 0.58342(15) 0.27807(7) 0.0270(5) Uani 1 1 d . . . . .
H17A H 0.629757 0.616757 0.261242 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.710547 0.548199 0.252269 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.725100 0.627905 0.294919 0.040 Uiso 1 1 calc GR . . . .


_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 S2 2.1742(5) . ?
Ni1 S1 2.1533(5) . ?
Ni1 N2 1.9668(17) . ?
Ni1 N1 1.9439(16) . ?
Fe1 S2 2.3431(6) . ?
Fe1 C1 1.798(3) . ?
Fe1 C2 1.801(2) . ?
Fe1 C3 1.761(2) . ?
Fe1 C4 1.804(2) . ?
S2 C5 1.861(2) . ?
S1 O1 1.5211(15) . ?
S1 C15 1.851(2) . ?
O2 C1 1.148(3) . ?
O3 C2 1.156(3) . ?
O4 C3 1.146(3) . ?
O5 C4 1.143(3) . ?
N2 C8 1.489(2) . ?
N2 C9 1.506(2) . ?
N2 C12 1.501(2) . ?
N1 C11 1.507(2) . ?
N1 C13 1.497(2) . ?
N1 C14 1.505(2) . ?
C5 C6 1.525(3) . ?
C5 C7 1.534(3) . ?
C5 C8 1.534(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.514(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.550(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(3) . ?
C15 C16 1.528(3) . ?
C15 C17 1.527(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
S1 Ni1 S2 98.84(2) . . ?
N2 Ni1 S2 89.23(5) . . ?
N2 Ni1 S1 171.70(5) . . ?
N1 Ni1 S2 171.96(5) . . ?
N1 Ni1 S1 89.15(5) . . ?
N1 Ni1 N2 82.81(7) . . ?
C1 Fe1 S2 87.47(7) . . ?
C1 Fe1 C2 118.93(11) . . ?
C1 Fe1 C4 114.11(11) . . ?
C2 Fe1 S2 92.75(7) . . ?
C2 Fe1 C4 126.93(11) . . ?
C3 Fe1 S2 176.96(8) . . ?
C3 Fe1 C1 89.88(11) . . ?
C3 Fe1 C2 89.83(10) . . ?
C3 Fe1 C4 88.73(11) . . ?
C4 Fe1 S2 91.00(8) . . ?
Ni1 S2 Fe1 122.36(2) . . ?
C5 S2 Ni1 94.38(6) . . ?
C5 S2 Fe1 115.51(7) . . ?
O1 S1 Ni1 105.25(6) . . ?
O1 S1 C15 104.78(9) . . ?
C15 S1 Ni1 93.57(7) . . ?
C8 N2 Ni1 112.98(12) . . ?
C8 N2 C9 108.33(14) . . ?
C8 N2 C12 112.83(15) . . ?
C9 N2 Ni1 108.56(12) . . ?
C12 N2 Ni1 104.45(11) . . ?
C12 N2 C9 109.56(15) . . ?
C11 N1 Ni1 107.74(11) . . ?
C13 N1 Ni1 105.10(12) . . ?
C13 N1 C11 110.17(15) . . ?
C13 N1 C14 112.15(14) . . ?
C14 N1 Ni1 113.88(12) . . ?
C14 N1 C11 107.71(15) . . ?
O2 C1 Fe1 176.2(2) . . ?
O3 C2 Fe1 176.5(2) . . ?
O4 C3 Fe1 179.3(2) . . ?
O5 C4 Fe1 174.5(2) . . ?
C6 C5 S2 112.12(14) . . ?
C6 C5 C7 109.40(17) . . ?
C6 C5 C8 113.97(17) . . ?
C7 C5 S2 110.42(14) . . ?
C8 C5 S2 102.96(13) . . ?
C8 C5 C7 107.74(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C5 113.62(16) . . ?
N2 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
N2 C9 C10 113.06(15) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C9 C10 C11 114.84(16) . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
N1 C11 C10 112.63(16) . . ?
N1 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
N2 C12 C13 109.96(16) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
N1 C13 C12 110.51(15) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N1 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
N1 C14 C15 111.82(16) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 S1 104.48(13) . . ?
C14 C15 C16 109.59(17) . . ?
C14 C15 C17 114.83(18) . . ?
C16 C15 S1 109.18(15) . . ?
C17 C15 S1 107.53(14) . . ?
C17 C15 C16 110.90(16) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S2 C5 C6 73.15(14) . . . . ?
Ni1 S2 C5 C7 -164.58(13) . . . . ?
Ni1 S2 C5 C8 -49.78(12) . . . . ?
Ni1 S1 C15 C14 51.15(13) . . . . ?
Ni1 S1 C15 C16 168.32(13) . . . . ?
Ni1 S1 C15 C17 -71.28(13) . . . . ?
Ni1 N2 C8 C5 -22.9(2) . . . . ?
Ni1 N2 C9 C10 68.67(17) . . . . ?
Ni1 N2 C12 C13 -34.57(17) . . . . ?
Ni1 N1 C11 C10 -71.49(17) . . . . ?
Ni1 N1 C13 C12 33.99(17) . . . . ?
Ni1 N1 C14 C15 18.80(19) . . . . ?
Fe1 S2 C5 C6 -56.00(15) . . . . ?
Fe1 S2 C5 C7 66.27(15) . . . . ?
Fe1 S2 C5 C8 -178.93(10) . . . . ?
S2 C5 C8 N2 50.29(18) . . . . ?
O1 S1 C15 C14 -55.64(15) . . . . ?
O1 S1 C15 C16 61.52(15) . . . . ?
O1 S1 C15 C17 -178.08(13) . . . . ?
N2 C9 C10 C11 -49.6(2) . . . . ?
N2 C12 C13 N1 0.8(2) . . . . ?
N1 C14 C15 S1 -48.29(18) . . . . ?
N1 C14 C15 C16 -165.17(16) . . . . ?
N1 C14 C15 C17 69.2(2) . . . . ?
C6 C5 C8 N2 -71.4(2) . . . . ?
C7 C5 C8 N2 167.01(16) . . . . ?
C8 N2 C9 C10 -168.30(17) . . . . ?
C8 N2 C12 C13 -157.66(16) . . . . ?
C9 N2 C8 C5 -143.18(17) . . . . ?
C9 N2 C12 C13 81.56(19) . . . . ?
C9 C10 C11 N1 50.9(2) . . . . ?
C11 N1 C13 C12 -81.82(19) . . . . ?
C11 N1 C14 C15 138.23(17) . . . . ?
C12 N2 C8 C5 95.3(2) . . . . ?
C12 N2 C9 C10 -44.8(2) . . . . ?
C13 N1 C11 C10 42.6(2) . . . . ?
C13 N1 C14 C15 -100.39(19) . . . . ?
C14 N1 C11 C10 165.25(16) . . . . ?
C14 N1 C13 C12 158.22(16) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 0.250 0.318 860 246 ' '
2 0.250 0.750 0.154 860 246 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1997889'
loop_
_audit_author_name
_audit_author_address
'chen wei'
;Nankai University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H26 I4 N2 Ni S2'
_chemical_formula_sum            'C13 H26 I4 N2 Ni S2'
_chemical_formula_weight         840.79
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.938(3)
_cell_length_b                   19.323(4)
_cell_length_c                   8.0820(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2332.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    5759
_cell_measurement_theta_min      2.7271
_cell_measurement_theta_max      27.8984
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    6.303
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.866
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2480
_reflns_number_total             2858
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+7.4252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.39045(2) 0.62647(2) 0.43371(4) 0.02056(10) Uani 1 1 d . . . . .
I2 I 0.55346(3) 0.57401(2) 0.27143(5) 0.03568(12) Uani 1 1 d . . . . .
Ni1 Ni 0.26848(6) 0.750000 0.71973(10) 0.01473(18) Uani 1 2 d S T P . .
S1 S 0.23488(8) 0.66955(6) 0.54651(15) 0.0183(2) Uani 1 1 d . . . . .
N1 N 0.2899(3) 0.6835(2) 0.8935(5) 0.0191(8) Uani 1 1 d . . . . .
C1 C 0.4186(5) 0.750000 1.0201(11) 0.0294(17) Uani 1 2 d S T P . .
H1A H 0.394502 0.750001 1.134187 0.035 Uiso 1 2 calc RS T P . .
H1B H 0.484747 0.749999 1.028203 0.035 Uiso 1 2 calc RS T P . .
C2 C 0.3892(3) 0.6836(3) 0.9345(6) 0.0231(10) Uani 1 1 d . . . . .
H2A H 0.423919 0.677850 0.831072 0.028 Uiso 1 1 calc R . . . .
H2B H 0.402716 0.643734 1.007187 0.028 Uiso 1 1 calc R . . . .
C3 C 0.2369(4) 0.7099(3) 1.0385(6) 0.0238(11) Uani 1 1 d . . . . .
H3A H 0.263669 0.692598 1.142757 0.029 Uiso 1 1 calc R . . . .
H3B H 0.174657 0.692601 1.031806 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2655(3) 0.6107(2) 0.8487(6) 0.0211(10) Uani 1 1 d . . . . .
H4A H 0.239180 0.587841 0.946969 0.025 Uiso 1 1 calc R . . . .
H4B H 0.320703 0.585270 0.819034 0.025 Uiso 1 1 calc R . . . .
C5 C 0.1991(3) 0.6052(2) 0.7049(6) 0.0198(10) Uani 1 1 d . . . . .
C6 C 0.1030(4) 0.6249(3) 0.7477(7) 0.0287(12) Uani 1 1 d . . . . .
H6A H 0.100653 0.673943 0.778590 0.043 Uiso 1 1 calc GR . . . .
H6B H 0.082176 0.596593 0.840575 0.043 Uiso 1 1 calc GR . . . .
H6C H 0.064514 0.616936 0.651426 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.2021(4) 0.5322(2) 0.6344(7) 0.0249(11) Uani 1 1 d . . . . .
H7A H 0.162941 0.529467 0.537253 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.181530 0.499283 0.718417 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.263568 0.520922 0.602054 0.037 Uiso 1 1 calc GR . . . .


_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
I1 I2 2.9457(6) . ?
I1 S1 2.6315(13) . ?
Ni1 S1 2.1512(13) 8_575 ?
Ni1 S1 2.1513(13) . ?
Ni1 N1 1.930(4) . ?
Ni1 N1 1.930(4) 8_575 ?
S1 C5 1.863(5) . ?
N1 C2 1.520(6) . ?
N1 C3 1.503(6) . ?
N1 C4 1.497(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.522(7) . ?
C1 C2 1.522(7) 8_575 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C3 1.551(10) 8_575 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.531(7) . ?
C5 C6 1.525(7) . ?
C5 C7 1.522(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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
S1 I1 I2 173.28(3) . . ?
S1 Ni1 S1 92.53(7) 8_575 . ?
N1 Ni1 S1 91.77(13) 8_575 8_575 ?
N1 Ni1 S1 173.29(13) 8_575 . ?
N1 Ni1 S1 173.29(13) . 8_575 ?
N1 Ni1 S1 91.77(13) . . ?
N1 Ni1 N1 83.5(2) 8_575 . ?
Ni1 S1 I1 104.36(5) . . ?
C5 S1 I1 106.27(16) . . ?
C5 S1 Ni1 95.85(16) . . ?
C2 N1 Ni1 108.6(3) . . ?
C3 N1 Ni1 104.7(3) . . ?
C3 N1 C2 110.0(4) . . ?
C4 N1 Ni1 114.2(3) . . ?
C4 N1 C2 107.0(4) . . ?
C4 N1 C3 112.3(4) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 8_575 . ?
C2 C1 H1B 108.6 8_575 . ?
C2 C1 H1B 108.6 . . ?
C2 C1 C2 114.8(6) 8_575 . ?
N1 C2 C1 112.5(5) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C3 109.8(2) . 8_575 ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C3 C3 H3A 109.7 8_575 . ?
C3 C3 H3B 109.7 8_575 . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
N1 C4 C5 114.0(4) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 S1 106.9(3) . . ?
C6 C5 S1 105.0(3) . . ?
C6 C5 C4 114.8(4) . . ?
C7 C5 S1 110.7(3) . . ?
C7 C5 C4 109.3(4) . . ?
C7 C5 C6 110.1(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 S1 C5 C4 66.4(3) . . . . ?
I1 S1 C5 C6 -171.2(3) . . . . ?
I1 S1 C5 C7 -52.5(4) . . . . ?
Ni1 S1 C5 C4 -40.4(3) . . . . ?
Ni1 S1 C5 C6 81.9(3) . . . . ?
Ni1 S1 C5 C7 -159.3(3) . . . . ?
Ni1 N1 C2 C1 69.6(5) . . . . ?
Ni1 N1 C3 C3 -34.2(2) . . . 8_575 ?
Ni1 N1 C4 C5 -20.8(5) . . . . ?
N1 C4 C5 S1 42.2(5) . . . . ?
N1 C4 C5 C6 -73.8(5) . . . . ?
N1 C4 C5 C7 161.9(4) . . . . ?
C2 N1 C3 C3 82.3(3) . . . 8_575 ?
C2 N1 C4 C5 -140.9(4) . . . . ?
C2 C1 C2 N1 -49.9(8) 8_575 . . . ?
C3 N1 C2 C1 -44.5(6) . . . . ?
C3 N1 C4 C5 98.2(5) . . . . ?
C4 N1 C2 C1 -166.7(5) . . . . ?
C4 N1 C3 C3 -158.6(3) . . . 8_575 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1997888'
loop_
_audit_author_name
_audit_author_address
'chen wei'
;Nankai University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H26 N2 Ni O2 S2, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C14.50 H29 Cl3 N2 Ni O2 S2'
_chemical_formula_weight         492.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.423(3)
_cell_length_b                   12.854(3)
_cell_length_c                   14.255(3)
_cell_angle_alpha                83.97(3)
_cell_angle_beta                 89.15(3)
_cell_angle_gamma                74.77(3)
_cell_volume                     2183.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6451
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8187
_cell_measurement_theta_min      1.4366
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25894
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.836
_diffrn_reflns_theta_min         1.699
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7867
_reflns_number_total             10287
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         10287
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl6-C29 \\sim Cl6A-C29
 with sigma of 0.02
3. Others
 Sof(H29C)=Sof(H29D)=Sof(Cl6A)=1-FVAR(1)
 Sof(Cl6)=Sof(H29A)=Sof(H29B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C29(H29C,H29D)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.75673(3) 0.40528(3) 0.78406(2) 0.01921(9) Uani 1 1 d . . . . .
S2 S 0.63301(6) 0.52214(6) 0.69877(5) 0.02653(16) Uani 1 1 d . . . . .
S1 S 0.77641(5) 0.28008(6) 0.69507(5) 0.02195(15) Uani 1 1 d . . . . .
O1 O 0.72604(16) 0.19402(17) 0.73798(15) 0.0302(5) Uani 1 1 d . . . . .
O2 O 0.75665(17) 0.30532(18) 0.59299(14) 0.0333(5) Uani 1 1 d . . . . .
N2 N 0.75320(18) 0.50351(18) 0.87881(16) 0.0222(5) Uani 1 1 d . . . . .
N1 N 0.87304(18) 0.30750(18) 0.86588(15) 0.0211(5) Uani 1 1 d . . . . .
C1 C 0.5948(2) 0.6307(2) 0.7782(2) 0.0293(6) Uani 1 1 d . . . . .
C2 C 0.4872(2) 0.6259(3) 0.8318(2) 0.0387(8) Uani 1 1 d . . . . .
H2A H 0.425053 0.639700 0.786648 0.058 Uiso 1 1 calc GR . . . .
H2B H 0.470912 0.681007 0.876260 0.058 Uiso 1 1 calc GR . . . .
H2C H 0.497341 0.553921 0.866393 0.058 Uiso 1 1 calc GR . . . .
C3 C 0.5744(3) 0.7409(3) 0.7186(2) 0.0397(8) Uani 1 1 d . . . . .
H3A H 0.641844 0.744508 0.683314 0.060 Uiso 1 1 calc GR . . . .
H3B H 0.555864 0.799070 0.760014 0.060 Uiso 1 1 calc GR . . . .
H3C H 0.512340 0.749305 0.674266 0.060 Uiso 1 1 calc GR . . . .
C4 C 0.6960(2) 0.6185(2) 0.8433(2) 0.0268(6) Uani 1 1 d . . . . .
H4A H 0.750647 0.651257 0.808560 0.032 Uiso 1 1 calc R . . . .
H4B H 0.671007 0.659726 0.898064 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6958(2) 0.4628(2) 0.9637(2) 0.0279(6) Uani 1 1 d . . . . .
H5A H 0.623786 0.452457 0.943379 0.033 Uiso 1 1 calc R . . . .
H5B H 0.679631 0.518142 1.008973 0.033 Uiso 1 1 calc R . . . .
C6 C 0.7656(3) 0.3570(3) 1.0128(2) 0.0305(7) Uani 1 1 d . . . . .
H6A H 0.719145 0.329141 1.061094 0.037 Uiso 1 1 calc R . . . .
H6B H 0.828193 0.372158 1.046296 0.037 Uiso 1 1 calc R . . . .
C7 C 0.8137(2) 0.2681(2) 0.94995(19) 0.0264(6) Uani 1 1 d . . . . .
H7A H 0.866829 0.207363 0.987311 0.032 Uiso 1 1 calc R . . . .
H7B H 0.752651 0.240178 0.927542 0.032 Uiso 1 1 calc R . . . .
C8 C 0.8737(2) 0.4929(2) 0.9042(2) 0.0281(6) Uani 1 1 d . . . . .
H8A H 0.878564 0.511059 0.969571 0.034 Uiso 1 1 calc R . . . .
H8B H 0.902974 0.544464 0.861379 0.034 Uiso 1 1 calc R . . . .
C9 C 0.9445(2) 0.3766(2) 0.8961(2) 0.0270(6) Uani 1 1 d . . . . .
H9A H 1.004081 0.377949 0.849482 0.032 Uiso 1 1 calc R . . . .
H9B H 0.980339 0.344753 0.957835 0.032 Uiso 1 1 calc R . . . .
C10 C 0.9411(2) 0.2108(2) 0.8210(2) 0.0255(6) Uani 1 1 d . . . . .
H10A H 0.917502 0.145664 0.846490 0.031 Uiso 1 1 calc R . . . .
H10B H 1.020663 0.198778 0.838122 0.031 Uiso 1 1 calc R . . . .
C11 C 0.9285(2) 0.2250(2) 0.7135(2) 0.0248(6) Uani 1 1 d . . . . .
C12 C 0.9676(3) 0.1169(3) 0.6718(2) 0.0397(8) Uani 1 1 d . . . . .
H12A H 0.931862 0.064360 0.704888 0.060 Uiso 1 1 calc GR . . . .
H12B H 1.048811 0.089783 0.679085 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.947300 0.127179 0.604654 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.9848(2) 0.3093(3) 0.6665(2) 0.0343(7) Uani 1 1 d . . . . .
H13A H 0.978460 0.311981 0.597757 0.051 Uiso 1 1 calc GR . . . .
H13B H 1.063808 0.289082 0.685156 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.948284 0.380632 0.686370 0.051 Uiso 1 1 calc GR . . . .
Ni2 Ni 0.26089(3) 0.40096(3) 0.73024(2) 0.01947(9) Uani 1 1 d . . . . .
S4 S 0.13704(6) 0.52486(6) 0.78901(5) 0.02677(16) Uani 1 1 d . . . . .
S3 S 0.27688(5) 0.28416(5) 0.84918(5) 0.02127(14) Uani 1 1 d . . . . .
O3 O 0.22227(16) 0.19894(16) 0.83079(15) 0.0296(5) Uani 1 1 d . . . . .
O4 O 0.25820(17) 0.31771(17) 0.94483(13) 0.0291(4) Uani 1 1 d . . . . .
N4 N 0.26106(19) 0.4915(2) 0.61294(16) 0.0248(5) Uani 1 1 d . . . . .
N3 N 0.37482(18) 0.29516(19) 0.66887(16) 0.0227(5) Uani 1 1 d . . . . .
C14 C 0.1073(2) 0.6310(2) 0.6876(2) 0.0292(6) Uani 1 1 d . . . . .
C15 C -0.0030(3) 0.6345(3) 0.6387(2) 0.0404(8) Uani 1 1 d . . . . .
H15A H 0.000375 0.562976 0.618770 0.061 Uiso 1 1 calc GR . . . .
H15B H -0.015300 0.688452 0.583326 0.061 Uiso 1 1 calc GR . . . .
H15C H -0.064639 0.654150 0.682685 0.061 Uiso 1 1 calc GR . . . .
C16 C 0.0955(3) 0.7417(3) 0.7246(3) 0.0425(8) Uani 1 1 d . . . . .
H16A H 0.032124 0.756618 0.767427 0.064 Uiso 1 1 calc GR . . . .
H16B H 0.082942 0.798479 0.671366 0.064 Uiso 1 1 calc GR . . . .
H16C H 0.163937 0.740416 0.758533 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.2093(3) 0.6094(2) 0.6237(2) 0.0302(7) Uani 1 1 d . . . . .
H17A H 0.187014 0.648363 0.560410 0.036 Uiso 1 1 calc R . . . .
H17B H 0.266497 0.640073 0.649486 0.036 Uiso 1 1 calc R . . . .
C18 C 0.2009(2) 0.4490(3) 0.5415(2) 0.0305(7) Uani 1 1 d . . . . .
H18A H 0.186659 0.500928 0.483843 0.037 Uiso 1 1 calc R . . . .
H18B H 0.127824 0.443494 0.567093 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2667(3) 0.3381(3) 0.5156(2) 0.0313(7) Uani 1 1 d . . . . .
H19A H 0.217308 0.309468 0.477321 0.038 Uiso 1 1 calc R . . . .
H19B H 0.329157 0.348420 0.474941 0.038 Uiso 1 1 calc R . . . .
C20 C 0.3145(2) 0.2526(2) 0.5968(2) 0.0281(6) Uani 1 1 d . . . . .
H20A H 0.253089 0.226764 0.627974 0.034 Uiso 1 1 calc R . . . .
H20B H 0.366837 0.189889 0.571608 0.034 Uiso 1 1 calc R . . . .
C21 C 0.3819(2) 0.4750(3) 0.5859(2) 0.0299(6) Uani 1 1 d . . . . .
H21A H 0.413308 0.527606 0.614684 0.036 Uiso 1 1 calc R . . . .
H21B H 0.387208 0.488100 0.516537 0.036 Uiso 1 1 calc R . . . .
C22 C 0.4496(2) 0.3586(3) 0.6198(2) 0.0291(6) Uani 1 1 d . . . . .
H22A H 0.484887 0.321952 0.565142 0.035 Uiso 1 1 calc R . . . .
H22B H 0.509565 0.361117 0.663845 0.035 Uiso 1 1 calc R . . . .
C23 C 0.4401(2) 0.2006(2) 0.7355(2) 0.0288(6) Uani 1 1 d . . . . .
H23A H 0.519948 0.184106 0.718645 0.035 Uiso 1 1 calc R . . . .
H23B H 0.413477 0.135789 0.727721 0.035 Uiso 1 1 calc R . . . .
C24 C 0.4282(2) 0.2237(2) 0.8382(2) 0.0253(6) Uani 1 1 d . . . . .
C25 C 0.4869(2) 0.3086(3) 0.8627(2) 0.0324(7) Uani 1 1 d . . . . .
H25A H 0.454504 0.377510 0.824600 0.049 Uiso 1 1 calc GR . . . .
H25B H 0.566624 0.283730 0.849391 0.049 Uiso 1 1 calc GR . . . .
H25C H 0.477036 0.318670 0.929776 0.049 Uiso 1 1 calc GR . . . .
C26 C 0.4652(3) 0.1184(3) 0.9039(2) 0.0388(8) Uani 1 1 d . . . . .
H26A H 0.448268 0.133576 0.969268 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.545700 0.087546 0.897990 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.425376 0.066573 0.886654 0.058 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.31918(9) 0.89327(8) 0.91057(8) 0.0612(3) Uani 1 1 d . . . . .
Cl2 Cl 0.28690(9) 0.94704(10) 0.70768(8) 0.0656(3) Uani 1 1 d . . . . .
C27 C 0.2240(3) 0.9590(3) 0.8194(3) 0.0517(10) Uani 1 1 d . . . . .
H27A H 0.195761 1.036656 0.828717 0.062 Uiso 1 1 calc R . . . .
H27B H 0.159671 0.926859 0.821756 0.062 Uiso 1 1 calc R . . . .
Cl3 Cl 0.08052(9) 0.07224(10) 0.05433(9) 0.0731(3) Uani 1 1 d . . . . .
Cl4 Cl 0.23115(16) 0.10977(13) 0.19184(11) 0.1066(6) Uani 1 1 d . . . . .
C28 C 0.2046(4) 0.1031(5) 0.0768(4) 0.0853(17) Uani 1 1 d . . . . .
H28A H 0.266699 0.047584 0.052405 0.102 Uiso 1 1 calc R . . . .
H28B H 0.203672 0.173719 0.041195 0.102 Uiso 1 1 calc R . . . .
Cl5 Cl 0.83111(12) -0.07371(11) 0.54767(11) 0.0893(4) Uani 1 1 d . . . . .
Cl6 Cl 0.6015(8) 0.0711(15) 0.5159(7) 0.091(3) Uani 0.46(4) 1 d D . P A 1
C29 C 0.7358(3) 0.0505(4) 0.5602(3) 0.0620(12) Uani 1 1 d D . . . .
H29A H 0.730325 0.059958 0.628255 0.074 Uiso 0.46(4) 1 calc R . P A 1
H29B H 0.767196 0.108432 0.529160 0.074 Uiso 0.46(4) 1 calc R . P A 1
H29C H 0.742041 0.072089 0.624097 0.074 Uiso 0.54(4) 1 calc R . P A 2
H29D H 0.750044 0.107578 0.513153 0.074 Uiso 0.54(4) 1 calc R . P A 2
Cl6A Cl 0.6041(7) 0.0324(19) 0.5421(19) 0.124(5) Uani 0.54(4) 1 d D . 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 S2 2.1344(12) . ?
Ni1 S1 2.1147(9) . ?
Ni1 N2 1.936(2) . ?
Ni1 N1 1.953(2) . ?
S2 C1 1.850(3) . ?
S1 O1 1.483(2) . ?
S1 O2 1.467(2) . ?
S1 C11 1.847(3) . ?
N2 C4 1.499(4) . ?
N2 C5 1.512(4) . ?
N2 C8 1.513(3) . ?
N1 C7 1.509(4) . ?
N1 C9 1.506(3) . ?
N1 C10 1.505(3) . ?
C1 C2 1.542(4) . ?
C1 C3 1.535(4) . ?
C1 C4 1.537(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.519(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.538(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.530(4) . ?
C11 C12 1.527(4) . ?
C11 C13 1.531(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Ni2 S4 2.1355(11) . ?
Ni2 S3 2.1181(10) . ?
Ni2 N4 1.934(2) . ?
Ni2 N3 1.954(2) . ?
S4 C14 1.850(3) . ?
S3 O3 1.478(2) . ?
S3 O4 1.470(2) . ?
S3 C24 1.847(3) . ?
N4 C17 1.507(4) . ?
N4 C18 1.499(3) . ?
N4 C21 1.509(4) . ?
N3 C20 1.508(3) . ?
N3 C22 1.508(4) . ?
N3 C23 1.517(4) . ?
C14 C15 1.535(4) . ?
C14 C16 1.539(4) . ?
C14 C17 1.533(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.524(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.521(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.543(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(4) . ?
C24 C25 1.532(4) . ?
C24 C26 1.531(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 C27 1.758(4) . ?
Cl2 C27 1.767(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Cl3 C28 1.732(4) . ?
Cl4 C28 1.693(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
Cl5 C29 1.744(4) . ?
Cl6 C29 1.737(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 Cl6A 1.739(8) . ?

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
S1 Ni1 S2 96.04(4) . . ?
N2 Ni1 S2 92.54(7) . . ?
N2 Ni1 S1 171.35(7) . . ?
N2 Ni1 N1 83.58(10) . . ?
N1 Ni1 S2 175.65(7) . . ?
N1 Ni1 S1 87.89(7) . . ?
C1 S2 Ni1 99.93(10) . . ?
O1 S1 Ni1 110.58(9) . . ?
O1 S1 C11 105.51(13) . . ?
O2 S1 Ni1 120.84(10) . . ?
O2 S1 O1 113.75(13) . . ?
O2 S1 C11 107.03(13) . . ?
C11 S1 Ni1 96.45(10) . . ?
C4 N2 Ni1 112.04(17) . . ?
C4 N2 C5 112.0(2) . . ?
C4 N2 C8 110.5(2) . . ?
C5 N2 Ni1 106.80(16) . . ?
C5 N2 C8 109.2(2) . . ?
C8 N2 Ni1 106.01(17) . . ?
C7 N1 Ni1 106.02(17) . . ?
C9 N1 Ni1 105.58(17) . . ?
C9 N1 C7 110.0(2) . . ?
C10 N1 Ni1 114.51(17) . . ?
C10 N1 C7 108.8(2) . . ?
C10 N1 C9 111.8(2) . . ?
C2 C1 S2 110.6(2) . . ?
C3 C1 S2 108.7(2) . . ?
C3 C1 C2 108.7(3) . . ?
C3 C1 C4 107.8(3) . . ?
C4 C1 S2 107.33(19) . . ?
C4 C1 C2 113.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C1 114.2(2) . . ?
N2 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
C1 C4 H4A 108.7 . . ?
C1 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
N2 C5 C6 112.4(2) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C5 C6 C7 116.1(2) . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
N1 C7 C6 112.3(2) . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
N2 C8 C9 110.3(2) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N1 C9 C8 110.6(2) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
N1 C10 C11 112.5(2) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C10 C11 S1 102.92(18) . . ?
C10 C11 C13 112.7(2) . . ?
C12 C11 S1 109.8(2) . . ?
C12 C11 C10 111.7(3) . . ?
C12 C11 C13 111.7(2) . . ?
C13 C11 S1 107.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S3 Ni2 S4 95.98(4) . . ?
N4 Ni2 S4 92.22(8) . . ?
N4 Ni2 S3 171.78(8) . . ?
N4 Ni2 N3 83.74(10) . . ?
N3 Ni2 S4 175.92(7) . . ?
N3 Ni2 S3 88.07(8) . . ?
C14 S4 Ni2 100.68(10) . . ?
O3 S3 Ni2 110.65(9) . . ?
O3 S3 C24 106.00(13) . . ?
O4 S3 Ni2 120.76(9) . . ?
O4 S3 O3 113.44(12) . . ?
O4 S3 C24 107.23(13) . . ?
C24 S3 Ni2 96.24(10) . . ?
C17 N4 Ni2 111.74(18) . . ?
C17 N4 C21 109.8(2) . . ?
C18 N4 Ni2 106.56(17) . . ?
C18 N4 C17 112.7(2) . . ?
C18 N4 C21 109.7(2) . . ?
C21 N4 Ni2 106.14(18) . . ?
C20 N3 Ni2 106.39(16) . . ?
C20 N3 C22 109.9(2) . . ?
C20 N3 C23 108.9(2) . . ?
C22 N3 Ni2 105.50(17) . . ?
C22 N3 C23 111.8(2) . . ?
C23 N3 Ni2 114.17(17) . . ?
C15 C14 S4 110.8(2) . . ?
C15 C14 C16 108.0(3) . . ?
C16 C14 S4 108.5(2) . . ?
C17 C14 S4 107.3(2) . . ?
C17 C14 C15 114.5(3) . . ?
C17 C14 C16 107.6(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C14 114.6(2) . . ?
N4 C17 H17A 108.6 . . ?
N4 C17 H17B 108.6 . . ?
C14 C17 H17A 108.6 . . ?
C14 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
N4 C18 H18A 109.1 . . ?
N4 C18 H18B 109.1 . . ?
N4 C18 C19 112.4(2) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C18 C19 H19A 108.1 . . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 C18 116.8(2) . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
N3 C20 C19 112.3(2) . . ?
N3 C20 H20A 109.1 . . ?
N3 C20 H20B 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
N4 C21 H21A 109.6 . . ?
N4 C21 H21B 109.6 . . ?
N4 C21 C22 110.4(2) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
N3 C22 C21 110.4(2) . . ?
N3 C22 H22A 109.6 . . ?
N3 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N3 C23 H23A 109.1 . . ?
N3 C23 H23B 109.1 . . ?
N3 C23 C24 112.3(2) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 S3 103.25(19) . . ?
C23 C24 C25 113.7(2) . . ?
C23 C24 C26 110.6(3) . . ?
C25 C24 S3 106.9(2) . . ?
C26 C24 S3 110.2(2) . . ?
C26 C24 C25 111.8(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl1 C27 Cl2 111.3(2) . . ?
Cl1 C27 H27A 109.4 . . ?
Cl1 C27 H27B 109.4 . . ?
Cl2 C27 H27A 109.4 . . ?
Cl2 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
Cl3 C28 H28A 108.5 . . ?
Cl3 C28 H28B 108.5 . . ?
Cl4 C28 Cl3 115.2(3) . . ?
Cl4 C28 H28A 108.5 . . ?
Cl4 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
Cl5 C29 H29A 107.9 . . ?
Cl5 C29 H29B 107.9 . . ?
Cl5 C29 H29C 110.4 . . ?
Cl5 C29 H29D 110.4 . . ?
Cl6 C29 Cl5 117.7(6) . . ?
Cl6 C29 H29A 107.9 . . ?
Cl6 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
H29C C29 H29D 108.6 . . ?
Cl6A C29 Cl5 106.5(6) . . ?
Cl6A C29 H29C 110.4 . . ?
Cl6A C29 H29D 110.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S2 C1 C2 -98.8(2) . . . . ?
Ni1 S2 C1 C3 142.0(2) . . . . ?
Ni1 S2 C1 C4 25.6(2) . . . . ?
Ni1 S1 C11 C10 50.25(19) . . . . ?
Ni1 S1 C11 C12 169.4(2) . . . . ?
Ni1 S1 C11 C13 -68.93(19) . . . . ?
Ni1 N2 C4 C1 37.3(3) . . . . ?
Ni1 N2 C5 C6 69.4(2) . . . . ?
Ni1 N2 C8 C9 -32.3(3) . . . . ?
Ni1 N1 C7 C6 -70.0(2) . . . . ?
Ni1 N1 C9 C8 32.5(3) . . . . ?
Ni1 N1 C10 C11 16.5(3) . . . . ?
S2 C1 C4 N2 -41.3(3) . . . . ?
O1 S1 C11 C10 -63.2(2) . . . . ?
O1 S1 C11 C12 55.9(2) . . . . ?
O1 S1 C11 C13 177.58(19) . . . . ?
O2 S1 C11 C10 175.29(18) . . . . ?
O2 S1 C11 C12 -65.6(2) . . . . ?
O2 S1 C11 C13 56.1(2) . . . . ?
N2 C5 C6 C7 -49.4(3) . . . . ?
N2 C8 C9 N1 -0.3(3) . . . . ?
N1 C10 C11 S1 -45.0(3) . . . . ?
N1 C10 C11 C12 -162.8(2) . . . . ?
N1 C10 C11 C13 70.5(3) . . . . ?
C2 C1 C4 N2 81.3(3) . . . . ?
C3 C1 C4 N2 -158.2(2) . . . . ?
C4 N2 C5 C6 -167.6(2) . . . . ?
C4 N2 C8 C9 -153.9(2) . . . . ?
C5 N2 C4 C1 -82.7(3) . . . . ?
C5 N2 C8 C9 82.4(3) . . . . ?
C5 C6 C7 N1 50.2(3) . . . . ?
C7 N1 C9 C8 -81.5(3) . . . . ?
C7 N1 C10 C11 134.9(2) . . . . ?
C8 N2 C4 C1 155.3(2) . . . . ?
C8 N2 C5 C6 -44.8(3) . . . . ?
C9 N1 C7 C6 43.7(3) . . . . ?
C9 N1 C10 C11 -103.4(3) . . . . ?
C10 N1 C7 C6 166.4(2) . . . . ?
C10 N1 C9 C8 157.6(2) . . . . ?
Ni2 S4 C14 C15 102.9(2) . . . . ?
Ni2 S4 C14 C16 -138.7(2) . . . . ?
Ni2 S4 C14 C17 -22.7(2) . . . . ?
Ni2 S3 C24 C23 -50.53(19) . . . . ?
Ni2 S3 C24 C25 69.64(19) . . . . ?
Ni2 S3 C24 C26 -168.7(2) . . . . ?
Ni2 N4 C17 C14 -38.7(3) . . . . ?
Ni2 N4 C18 C19 -69.3(3) . . . . ?
Ni2 N4 C21 C22 31.9(3) . . . . ?
Ni2 N3 C20 C19 68.4(2) . . . . ?
Ni2 N3 C22 C21 -32.6(3) . . . . ?
Ni2 N3 C23 C24 -17.1(3) . . . . ?
S4 C14 C17 N4 39.9(3) . . . . ?
O3 S3 C24 C23 63.1(2) . . . . ?
O3 S3 C24 C25 -176.76(19) . . . . ?
O3 S3 C24 C26 -55.1(2) . . . . ?
O4 S3 C24 C23 -175.46(19) . . . . ?
O4 S3 C24 C25 -55.3(2) . . . . ?
O4 S3 C24 C26 66.4(2) . . . . ?
N4 C18 C19 C20 48.2(4) . . . . ?
N4 C21 C22 N3 0.7(3) . . . . ?
N3 C23 C24 S3 45.6(3) . . . . ?
N3 C23 C24 C25 -69.8(3) . . . . ?
N3 C23 C24 C26 163.5(2) . . . . ?
C15 C14 C17 N4 -83.4(3) . . . . ?
C16 C14 C17 N4 156.5(2) . . . . ?
C17 N4 C18 C19 167.8(2) . . . . ?
C17 N4 C21 C22 152.8(2) . . . . ?
C18 N4 C17 C14 81.3(3) . . . . ?
C18 N4 C21 C22 -82.8(3) . . . . ?
C18 C19 C20 N3 -48.0(3) . . . . ?
C20 N3 C22 C21 81.7(3) . . . . ?
C20 N3 C23 C24 -135.9(2) . . . . ?
C21 N4 C17 C14 -156.2(2) . . . . ?
C21 N4 C18 C19 45.2(3) . . . . ?
C22 N3 C20 C19 -45.4(3) . . . . ?
C22 N3 C23 C24 102.5(3) . . . . ?
C23 N3 C20 C19 -168.1(2) . . . . ?
C23 N3 C22 C21 -157.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
