# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_ad192k2_hkl4_p21n
_database_code_depnum_ccdc_archive 'CCDC 2031501'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi, Romania
Romania
;
_audit_update_record             
;
2020-09-11 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H46 N16 Ni2 S4'
_chemical_formula_sum            'C46 H46 N16 Ni2 S4'
_chemical_formula_weight         1068.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.6789(7)
_cell_length_b                   18.7474(12)
_cell_length_c                   11.7267(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.771(3)
_cell_angle_gamma                90
_cell_volume                     2346.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.172
_cell_measurement_theta_max      24.218

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.035
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8138
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4143
_reflns_number_gt                3291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Saint v8.38A (Bruker, 2018)'
_computing_data_reduction        'Saint v8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+12.2398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4143
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.20927(7) 0.02803(4) 0.90356(6) 0.0234(2) Uani 1 1 d . . . . .
S2 S 0.18230(17) -0.00028(9) 0.53797(12) 0.0340(4) Uani 1 1 d . . . . .
S1 S 0.15824(17) 0.04722(10) 1.26773(12) 0.0364(4) Uani 1 1 d . . . . .
N5 N 0.2357(5) 0.0145(3) 1.0617(4) 0.0254(11) Uani 1 1 d . . . . .
N10 N 0.3299(5) -0.0325(3) 0.8410(4) 0.0227(10) Uani 1 1 d . . . . .
N3 N 0.0796(5) 0.0986(3) 1.0668(4) 0.0269(11) Uani 1 1 d . . . . .
N13 N 0.1625(5) 0.0416(3) 0.7548(4) 0.0234(11) Uani 1 1 d . . . . .
N14 N 0.0804(5) 0.0851(3) 0.7035(4) 0.0274(11) Uani 1 1 d . . . . .
N2 N 0.0896(5) 0.0919(3) 0.9505(4) 0.0250(11) Uani 1 1 d . . . . .
C9 C 0.4312(6) -0.0621(3) 0.8828(4) 0.0255(13) Uani 1 1 d . . . . .
C4 C 0.1583(6) 0.0533(3) 1.1181(5) 0.0274(14) Uani 1 1 d . . . . .
C15 C 0.0136(6) 0.1302(3) 0.7626(5) 0.0260(13) Uani 1 1 d . . . . .
C8 C 0.4833(5) -0.0408(3) 0.9992(4) 0.0219(12) Uani 1 1 d . . . . .
H8 H 0.564926 -0.066524 1.009060 0.026 Uiso 1 1 calc R U . . .
N11 N 0.3090(5) -0.0474(3) 0.7223(4) 0.0278(12) Uani 1 1 d . . . . .
C17 C 0.2961(8) -0.0618(4) 0.4854(5) 0.0447(19) Uani 1 1 d . . . . .
H17A H 0.275669 -0.072976 0.405381 0.067 Uiso 1 1 calc R U . . .
H17B H 0.294985 -0.105666 0.530759 0.067 Uiso 1 1 calc R U . . .
H17C H 0.379577 -0.040168 0.491539 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2240(6) -0.0036(3) 0.6818(5) 0.0293(14) Uani 1 1 d . . . . .
C1 C 0.0189(6) 0.1351(3) 0.8870(5) 0.0264(13) Uani 1 1 d . . . . .
N6 N 0.3013(5) -0.0350(3) 1.1302(4) 0.0263(11) Uani 1 1 d . . . . .
C18 C -0.0545(6) 0.1917(3) 0.9463(5) 0.0298(14) Uani 1 1 d . . . . .
C22 C -0.0912(7) 0.3172(4) 0.9828(6) 0.0385(16) Uani 1 1 d . . . . .
H22 H -0.069949 0.365709 0.969941 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0441(7) 0.1136(4) 1.3009(5) 0.0381(16) Uani 1 1 d . . . . .
H16A H -0.030831 0.107002 1.251638 0.057 Uiso 1 1 calc R U . . .
H16B H 0.079121 0.161136 1.288170 0.057 Uiso 1 1 calc R U . . .
H16C H 0.021649 0.108867 1.380916 0.057 Uiso 1 1 calc R U . . .
C34 C -0.2189(7) 0.2552(4) 0.5349(6) 0.0419(17) Uani 1 1 d . . . . .
H34 H -0.269866 0.282409 0.483350 0.050 Uiso 1 1 calc R U . . .
C23 C -0.0267(6) 0.2630(3) 0.9254(5) 0.0324(14) Uani 1 1 d . . . . .
H23 H 0.035548 0.275095 0.872563 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5084(6) -0.1123(3) 0.8153(5) 0.0305(14) Uani 1 1 d . . . . .
H25A H 0.453514 -0.139875 0.763338 0.046 Uiso 1 1 calc R U . . .
H25B H 0.553842 -0.144791 0.867271 0.046 Uiso 1 1 calc R U . . .
H25C H 0.568338 -0.085057 0.771085 0.046 Uiso 1 1 calc R U . . .
C31 C -0.0689(6) 0.1756(3) 0.6883(5) 0.0293(14) Uani 1 1 d . . . . .
C24 C 0.4674(7) -0.1150(4) 1.1818(5) 0.0359(15) Uani 1 1 d . . . . .
H24A H 0.477995 -0.160289 1.141595 0.054 Uiso 1 1 calc R U . . .
H24B H 0.413808 -0.122299 1.247128 0.054 Uiso 1 1 calc R U . . .
H24C H 0.549404 -0.097231 1.208694 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4073(6) -0.0613(3) 1.1018(5) 0.0258(13) Uani 1 1 d . . . . .
C33 C -0.2623(6) 0.2388(4) 0.6417(5) 0.0332(15) Uani 1 1 d . . . . .
H33 H -0.342191 0.255169 0.663615 0.040 Uiso 1 1 calc R U . . .
C32 C -0.1884(6) 0.1983(4) 0.7167(5) 0.0377(16) Uani 1 1 d . . . . .
H32 H -0.219893 0.185765 0.788902 0.045 Uiso 1 1 calc R U . . .
C19 C -0.1472(6) 0.1753(4) 1.0219(5) 0.0333(15) Uani 1 1 d . . . . .
H19 H -0.168118 0.126883 1.035827 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0271(6) 0.1929(4) 0.5799(5) 0.0340(15) Uani 1 1 d . . . . .
H36 H 0.053694 0.177783 0.558319 0.041 Uiso 1 1 calc R U . . .
C35 C -0.1024(7) 0.2324(4) 0.5024(5) 0.0382(16) Uani 1 1 d . . . . .
H35 H -0.073566 0.243181 0.428518 0.046 Uiso 1 1 calc R U . . .
C21 C -0.1806(7) 0.3017(4) 1.0540(6) 0.0474(19) Uani 1 1 d . . . . .
H21 H -0.225683 0.338873 1.089510 0.057 Uiso 1 1 calc R U . . .
C20 C -0.2092(7) 0.2292(4) 1.0772(6) 0.0432(17) Uani 1 1 d . . . . .
H20 H -0.270947 0.217786 1.130885 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N13 1.818(4) . ?
Ni1 N2 1.848(5) . ?
Ni1 N10 1.882(5) . ?
Ni1 N5 1.884(4) . ?
S2 C12 1.733(6) . ?
S2 C17 1.797(7) . ?
S1 C4 1.759(5) . ?
S1 C16 1.793(7) . ?
N5 C4 1.297(8) . ?
N5 N6 1.400(7) . ?
N10 C9 1.299(8) . ?
N10 N11 1.431(6) . ?
N3 C4 1.326(8) . ?
N3 N2 1.378(6) . ?
N13 N14 1.328(7) . ?
N13 C12 1.385(8) . ?
N14 C15 1.317(8) . ?
N2 C1 1.321(8) . ?
C9 C25 1.493(8) . ?
C9 C8 1.512(8) . ?
C15 C1 1.461(8) . ?
C15 C31 1.488(8) . ?
C8 C7 1.521(8) . ?
C8 C8 1.570(11) 3_657 ?
C8 H8 1.0000 . ?
N11 C12 1.302(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1 C18 1.503(9) . ?
N6 C7 1.288(8) . ?
C18 C19 1.384(9) . ?
C18 C23 1.392(9) . ?
C22 C21 1.320(10) . ?
C22 C23 1.410(9) . ?
C22 H22 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C34 C35 1.380(10) . ?
C34 C33 1.383(10) . ?
C34 H34 0.9500 . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.395(9) . ?
C31 C36 1.399(9) . ?
C24 C7 1.505(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 C32 1.390(9) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C19 C20 1.381(9) . ?
C19 H19 0.9500 . ?
C36 C35 1.406(9) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C21 C20 1.422(11) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?

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
N13 Ni1 N2 91.3(2) . . ?
N13 Ni1 N10 83.2(2) . . ?
N2 Ni1 N10 174.1(2) . . ?
N13 Ni1 N5 172.6(2) . . ?
N2 Ni1 N5 83.0(2) . . ?
N10 Ni1 N5 102.7(2) . . ?
C12 S2 C17 98.9(3) . . ?
C4 S1 C16 101.1(3) . . ?
C4 N5 N6 113.2(4) . . ?
C4 N5 Ni1 110.4(4) . . ?
N6 N5 Ni1 135.3(4) . . ?
C9 N10 N11 112.7(5) . . ?
C9 N10 Ni1 133.1(4) . . ?
N11 N10 Ni1 114.2(4) . . ?
C4 N3 N2 108.8(5) . . ?
N14 N13 C12 114.6(4) . . ?
N14 N13 Ni1 132.7(4) . . ?
C12 N13 Ni1 112.7(4) . . ?
C15 N14 N13 121.1(5) . . ?
C1 N2 N3 116.2(5) . . ?
C1 N2 Ni1 128.2(4) . . ?
N3 N2 Ni1 115.4(4) . . ?
N10 C9 C25 122.4(5) . . ?
N10 C9 C8 120.4(5) . . ?
C25 C9 C8 116.8(5) . . ?
N5 C4 N3 122.2(5) . . ?
N5 C4 S1 119.5(5) . . ?
N3 C4 S1 118.3(5) . . ?
N14 C15 C1 124.1(6) . . ?
N14 C15 C31 112.3(5) . . ?
C1 C15 C31 123.6(6) . . ?
C9 C8 C7 117.2(5) . . ?
C9 C8 C8 110.2(5) . 3_657 ?
C7 C8 C8 111.3(6) . 3_657 ?
C9 C8 H8 105.8 . . ?
C7 C8 H8 105.8 . . ?
C8 C8 H8 105.8 3_657 . ?
C12 N11 N10 108.5(5) . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N11 C12 N13 120.0(5) . . ?
N11 C12 S2 122.2(5) . . ?
N13 C12 S2 117.8(4) . . ?
N2 C1 C15 121.9(6) . . ?
N2 C1 C18 118.0(5) . . ?
C15 C1 C18 120.1(5) . . ?
C7 N6 N5 122.2(5) . . ?
C19 C18 C23 119.2(6) . . ?
C19 C18 C1 122.2(6) . . ?
C23 C18 C1 118.6(6) . . ?
C21 C22 C23 121.1(7) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C18 C23 C22 119.8(6) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C9 C25 H25A 109.5 . . ?
C9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 C36 117.8(6) . . ?
C32 C31 C15 124.3(6) . . ?
C36 C31 C15 117.7(6) . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C7 C24 117.1(5) . . ?
N6 C7 C8 127.0(5) . . ?
C24 C7 C8 115.7(5) . . ?
C34 C33 C32 119.7(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C32 C31 121.4(6) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C20 C19 C18 120.1(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C31 C36 C35 121.2(6) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C34 C35 C36 119.1(6) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?

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
N2 Ni1 N5 C4 1.7(4) . . . . ?
N10 Ni1 N5 C4 -180.0(4) . . . . ?
N2 Ni1 N5 N6 168.1(6) . . . . ?
N10 Ni1 N5 N6 -13.5(6) . . . . ?
N13 Ni1 N10 C9 166.2(6) . . . . ?
N5 Ni1 N10 C9 -18.4(6) . . . . ?
N13 Ni1 N10 N11 -11.4(4) . . . . ?
N5 Ni1 N10 N11 164.0(4) . . . . ?
N2 Ni1 N13 N14 4.5(6) . . . . ?
N10 Ni1 N13 N14 -173.4(6) . . . . ?
N2 Ni1 N13 C12 -174.3(4) . . . . ?
N10 Ni1 N13 C12 7.8(4) . . . . ?
C12 N13 N14 C15 178.9(6) . . . . ?
Ni1 N13 N14 C15 0.1(9) . . . . ?
C4 N3 N2 C1 -178.4(5) . . . . ?
C4 N3 N2 Ni1 -2.8(6) . . . . ?
N13 Ni1 N2 C1 -9.1(5) . . . . ?
N5 Ni1 N2 C1 175.6(6) . . . . ?
N13 Ni1 N2 N3 176.0(4) . . . . ?
N5 Ni1 N2 N3 0.7(4) . . . . ?
N11 N10 C9 C25 -6.0(8) . . . . ?
Ni1 N10 C9 C25 176.4(4) . . . . ?
N11 N10 C9 C8 167.5(5) . . . . ?
Ni1 N10 C9 C8 -10.1(9) . . . . ?
N6 N5 C4 N3 -173.8(5) . . . . ?
Ni1 N5 C4 N3 -4.1(7) . . . . ?
N6 N5 C4 S1 7.3(7) . . . . ?
Ni1 N5 C4 S1 176.9(3) . . . . ?
N2 N3 C4 N5 4.6(8) . . . . ?
N2 N3 C4 S1 -176.5(4) . . . . ?
C16 S1 C4 N5 176.8(5) . . . . ?
C16 S1 C4 N3 -2.2(6) . . . . ?
N13 N14 C15 C1 -2.4(9) . . . . ?
N13 N14 C15 C31 177.9(5) . . . . ?
N10 C9 C8 C7 68.3(7) . . . . ?
C25 C9 C8 C7 -117.8(6) . . . . ?
N10 C9 C8 C8 -60.3(8) . . . 3_657 ?
C25 C9 C8 C8 113.5(7) . . . 3_657 ?
C9 N10 N11 C12 -165.7(5) . . . . ?
Ni1 N10 N11 C12 12.4(6) . . . . ?
N10 N11 C12 N13 -6.3(8) . . . . ?
N10 N11 C12 S2 174.6(4) . . . . ?
N14 N13 C12 N11 178.2(6) . . . . ?
Ni1 N13 C12 N11 -2.7(8) . . . . ?
N14 N13 C12 S2 -2.7(7) . . . . ?
Ni1 N13 C12 S2 176.4(3) . . . . ?
C17 S2 C12 N11 -5.3(7) . . . . ?
C17 S2 C12 N13 175.6(5) . . . . ?
N3 N2 C1 C15 -175.6(5) . . . . ?
Ni1 N2 C1 C15 9.5(9) . . . . ?
N3 N2 C1 C18 6.1(8) . . . . ?
Ni1 N2 C1 C18 -168.8(4) . . . . ?
N14 C15 C1 N2 -2.5(10) . . . . ?
C31 C15 C1 N2 177.2(6) . . . . ?
N14 C15 C1 C18 175.8(6) . . . . ?
C31 C15 C1 C18 -4.5(9) . . . . ?
C4 N5 N6 C7 -156.9(6) . . . . ?
Ni1 N5 N6 C7 36.9(8) . . . . ?
N2 C1 C18 C19 -62.9(8) . . . . ?
C15 C1 C18 C19 118.8(7) . . . . ?
N2 C1 C18 C23 116.1(6) . . . . ?
C15 C1 C18 C23 -62.2(8) . . . . ?
C19 C18 C23 C22 1.2(9) . . . . ?
C1 C18 C23 C22 -177.9(6) . . . . ?
C21 C22 C23 C18 -2.0(10) . . . . ?
N14 C15 C31 C32 144.4(6) . . . . ?
C1 C15 C31 C32 -35.3(10) . . . . ?
N14 C15 C31 C36 -31.3(8) . . . . ?
C1 C15 C31 C36 149.0(6) . . . . ?
N5 N6 C7 C24 -179.0(5) . . . . ?
N5 N6 C7 C8 5.1(9) . . . . ?
C9 C8 C7 N6 -70.1(8) . . . . ?
C8 C8 C7 N6 58.0(9) 3_657 . . . ?
C9 C8 C7 C24 113.9(6) . . . . ?
C8 C8 C7 C24 -118.0(7) 3_657 . . . ?
C35 C34 C33 C32 -0.7(10) . . . . ?
C34 C33 C32 C31 2.2(10) . . . . ?
C36 C31 C32 C33 -2.1(10) . . . . ?
C15 C31 C32 C33 -177.9(6) . . . . ?
C23 C18 C19 C20 -1.2(9) . . . . ?
C1 C18 C19 C20 177.8(6) . . . . ?
C32 C31 C36 C35 0.5(10) . . . . ?
C15 C31 C36 C35 176.5(6) . . . . ?
C33 C34 C35 C36 -0.9(11) . . . . ?
C31 C36 C35 C34 1.0(10) . . . . ?
C23 C22 C21 C20 2.7(11) . . . . ?
C18 C19 C20 C21 1.9(10) . . . . ?
C22 C21 C20 C19 -2.7(11) . . . . ?

_refine_diff_density_max         1.151
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_andokk3_p21n
_database_code_depnum_ccdc_archive 'CCDC 1993200'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi, Romania
Romania
;
_audit_update_record             
;
2022-02-09 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H50 N16 Ni2 S4, 1.6[CHCl3]'
_chemical_formula_sum            'C56 H50 N16 Ni2 S4'
_chemical_formula_weight         1192.78
_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'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3576 1.0944 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1212 0.1207 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5994(11)
_cell_length_b                   14.0392(14)
_cell_length_c                   21.2185(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.972(4)
_cell_angle_gamma                90
_cell_volume                     3099.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.758
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.4932
_exptl_absorpt_correction_T_min  0.4175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.8465.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1549
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47122
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.700
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4063
_reflns_number_total             5708
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.038
_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)+(0.0464P)²+0.4384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
_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 0.80491(4) 0.96804(3) 0.04254(2) 0.01758(13) Uani 1 1 d . . . . .
S1 S 0.75331(9) 1.14118(7) 0.20525(4) 0.0257(2) Uani 1 1 d . . . . .
S2 S 0.96244(9) 0.83304(6) -0.10865(4) 0.0221(2) Uani 1 1 d . . . . .
N2 N 0.8972(3) 0.9352(2) 0.12156(13) 0.0202(6) Uani 1 1 d . . . . .
N3 N 0.8753(3) 0.9894(2) 0.17327(13) 0.0223(7) Uani 1 1 d . . . . .
N5 N 0.7278(3) 1.05524(19) 0.08963(12) 0.0185(6) Uani 1 1 d . . . . .
N6 N 0.6444(3) 1.1323(2) 0.07685(12) 0.0185(6) Uani 1 1 d . . . . .
N10 N 0.7164(3) 0.98943(19) -0.04228(12) 0.0180(6) Uani 1 1 d . . . . .
N11 N 0.7818(3) 0.9558(2) -0.09077(12) 0.0201(6) Uani 1 1 d . . . . .
N13 N 0.9021(3) 0.8918(2) 0.00221(13) 0.0196(6) Uani 1 1 d . . . . .
N14 N 0.9952(3) 0.8290(2) 0.02383(13) 0.0216(6) Uani 1 1 d . . . . .
C1 C 0.9879(3) 0.8694(2) 0.13618(16) 0.0210(7) Uani 1 1 d . . . . .
C4 C 0.7885(3) 1.0545(2) 0.15207(15) 0.0197(7) Uani 1 1 d . . . . .
C7 C 0.5518(3) 1.1290(2) 0.02817(15) 0.0178(7) Uani 1 1 d . . . . .
C8 C 0.5137(3) 1.0469(2) -0.01776(15) 0.0185(7) Uani 1 1 d . . . . .
H8 H 0.429727 1.065643 -0.044997 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6030(3) 1.0264(2) -0.06419(15) 0.0176(7) Uani 1 1 d . . . . .
C12 C 0.8739(3) 0.9003(2) -0.06384(15) 0.0182(7) Uani 1 1 d . . . . .
C15 C 1.0330(3) 0.8172(2) 0.08603(16) 0.0204(7) Uani 1 1 d . . . . .
C16 C 0.8366(4) 1.0912(3) 0.27981(17) 0.0331(9) Uani 1 1 d . . . . .
H16A H 0.928539 1.086530 0.279004 0.050 Uiso 1 1 calc R U . . .
H16B H 0.802481 1.027519 0.285520 0.050 Uiso 1 1 calc R U . . .
H16C H 0.824116 1.132203 0.315474 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8817(4) 0.8650(3) -0.18850(16) 0.0260(8) Uani 1 1 d . . . . .
H17A H 0.915450 0.826249 -0.219982 0.039 Uiso 1 1 calc R U . . .
H17B H 0.896606 0.932530 -0.196121 0.039 Uiso 1 1 calc R U . . .
H17C H 0.789296 0.853480 -0.192779 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0466(3) 0.8537(2) 0.20485(16) 0.0207(7) Uani 1 1 d . . . . .
C19 C 0.9718(4) 0.8193(3) 0.24643(17) 0.0275(8) Uani 1 1 d . . . . .
H19 H 0.883096 0.807414 0.230889 0.033 Uiso 1 1 calc R U . . .
C20 C 1.0236(4) 0.8019(3) 0.31031(17) 0.0279(9) Uani 1 1 d . . . . .
H20 H 0.971246 0.777582 0.338299 0.033 Uiso 1 1 calc R U . . .
C21 C 1.1531(4) 0.8204(3) 0.33306(17) 0.0267(8) Uani 1 1 d . . . . .
H21 H 1.189278 0.809385 0.376950 0.032 Uiso 1 1 calc R U . . .
C22 C 1.2291(4) 0.8546(3) 0.29224(16) 0.0249(8) Uani 1 1 d . . . . .
H22 H 1.317666 0.866598 0.307997 0.030 Uiso 1 1 calc R U . . .
C23 C 1.1765(3) 0.8716(2) 0.22776(16) 0.0216(8) Uani 1 1 d . . . . .
H23 H 1.229007 0.895338 0.199665 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4638(4) 1.2146(2) 0.01838(16) 0.0238(8) Uani 1 1 d . . . . .
H24A H 0.382262 1.198607 0.031119 0.036 Uiso 1 1 calc R U . . .
H24B H 0.447709 1.233104 -0.026980 0.036 Uiso 1 1 calc R U . . .
H24C H 0.504536 1.267687 0.044667 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5535(3) 1.0443(2) -0.13302(15) 0.0198(7) Uani 1 1 d . . . . .
C26 C 0.5428(3) 0.9746(3) -0.18035(16) 0.0253(8) Uani 1 1 d . . . . .
H26 H 0.571967 0.911693 -0.169528 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4896(4) 0.9972(3) -0.24300(18) 0.0340(10) Uani 1 1 d . . . . .
H27 H 0.481479 0.948948 -0.274935 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4481(4) 1.0880(3) -0.26025(18) 0.0373(10) Uani 1 1 d . . . . .
H28 H 0.414043 1.102747 -0.303869 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4562(4) 1.1572(3) -0.21379(18) 0.0353(10) Uani 1 1 d . . . . .
H29 H 0.427254 1.220009 -0.225276 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5064(4) 1.1357(3) -0.15063(17) 0.0277(8) Uani 1 1 d . . . . .
H30 H 0.509026 1.183404 -0.118643 0.033 Uiso 1 1 calc R U . . .
C31 C 1.1325(3) 0.7405(2) 0.10117(16) 0.0227(8) Uani 1 1 d . . . . .
C32 C 1.1282(4) 0.6722(3) 0.14786(18) 0.0349(10) Uani 1 1 d . . . . .
H32 H 1.063672 0.675830 0.173314 0.042 Uiso 1 1 calc R U . . .
C33 C 1.2172(5) 0.5984(3) 0.15786(19) 0.0413(11) Uani 1 1 d . . . . .
H33 H 1.213932 0.552693 0.190517 0.050 Uiso 1 1 calc R U . . .
C34 C 1.3096(4) 0.5911(3) 0.1210(2) 0.0418(11) Uani 1 1 d . . . . .
H34 H 1.369235 0.539878 0.127307 0.050 Uiso 1 1 calc R U . . .
C35 C 1.3154(4) 0.6586(3) 0.0748(2) 0.0455(11) Uani 1 1 d . . . . .
H35 H 1.380993 0.654782 0.049951 0.055 Uiso 1 1 calc R U . . .
C36 C 1.2268(4) 0.7320(3) 0.0638(2) 0.0339(9) Uani 1 1 d . . . . .
H36 H 1.230331 0.776905 0.030713 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.832(3) . y
Ni1 N5 1.864(3) . y
Ni1 N10 1.889(3) . y
Ni1 N13 1.809(3) . y
S1 C4 1.747(3) . ?
S1 C16 1.801(4) . ?
S2 C12 1.736(3) . ?
S2 C17 1.803(3) . ?
N2 N3 1.391(4) . ?
N2 C1 1.327(4) . ?
N3 C4 1.314(4) . ?
N5 N6 1.390(4) . ?
N5 C4 1.358(4) . ?
N6 C7 1.283(4) . ?
N10 N11 1.426(4) . ?
N10 C9 1.310(4) . ?
N11 C12 1.294(4) . ?
N13 N14 1.338(4) . ?
N13 C12 1.381(4) . ?
N14 C15 1.315(4) . ?
C1 C15 1.445(5) . ?
C1 C18 1.488(5) . ?
C7 C8 1.513(5) . ?
C7 C24 1.511(5) . ?
C8 C8 1.573(6) 3_675 ?
C8 H8 1.0000 . ?
C8 C9 1.518(4) . ?
C9 C25 1.476(4) . ?
C15 C31 1.499(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.381(5) . ?
C18 C23 1.393(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(5) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.391(5) . ?
C25 C30 1.402(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(5) . ?
C31 C36 1.394(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(6) . ?
C36 H36 0.9500 . ?

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
N2 Ni1 N5 83.52(12) . . y
N2 Ni1 N10 173.73(12) . . y
N5 Ni1 N10 102.55(12) . . y
N13 Ni1 N2 91.77(12) . . y
N13 Ni1 N5 171.46(13) . . y
N13 Ni1 N10 82.40(12) . . y
C4 S1 C16 99.59(17) . . ?
C12 S2 C17 99.79(16) . . ?
N3 N2 Ni1 116.3(2) . . ?
C1 N2 Ni1 128.8(2) . . ?
C1 N2 N3 114.8(3) . . ?
C4 N3 N2 108.8(3) . . ?
N6 N5 Ni1 137.2(2) . . ?
C4 N5 Ni1 110.1(2) . . ?
C4 N5 N6 111.2(3) . . ?
C7 N6 N5 119.3(3) . . ?
N11 N10 Ni1 114.4(2) . . ?
C9 N10 Ni1 131.1(2) . . ?
C9 N10 N11 114.5(3) . . ?
C12 N11 N10 108.1(3) . . ?
N14 N13 Ni1 132.6(2) . . ?
N14 N13 C12 114.1(3) . . ?
C12 N13 Ni1 113.3(2) . . ?
C15 N14 N13 119.4(3) . . ?
N2 C1 C15 120.4(3) . . ?
N2 C1 C18 118.8(3) . . ?
C15 C1 C18 120.7(3) . . ?
N3 C4 S1 119.0(3) . . ?
N3 C4 N5 120.7(3) . . ?
N5 C4 S1 120.3(3) . . ?
N6 C7 C8 128.0(3) . . ?
N6 C7 C24 116.1(3) . . ?
C24 C7 C8 115.8(3) . . ?
C7 C8 C8 112.4(3) . 3_675 ?
C7 C8 H8 105.7 . . ?
C7 C8 C9 116.1(3) . . ?
C8 C8 H8 105.7 3_675 . ?
C9 C8 C8 110.3(3) . 3_675 ?
C9 C8 H8 105.7 . . ?
N10 C9 C8 119.2(3) . . ?
N10 C9 C25 123.2(3) . . ?
C25 C9 C8 117.5(3) . . ?
N11 C12 S2 121.8(2) . . ?
N11 C12 N13 119.9(3) . . ?
N13 C12 S2 118.3(2) . . ?
N14 C15 C1 126.5(3) . . ?
N14 C15 C31 111.9(3) . . ?
C1 C15 C31 121.6(3) . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C1 119.6(3) . . ?
C19 C18 C23 119.3(3) . . ?
C23 C18 C1 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 119.7(3) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C9 124.0(3) . . ?
C26 C25 C30 118.4(3) . . ?
C30 C25 C9 117.4(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C15 122.2(3) . . ?
C32 C31 C36 118.1(3) . . ?
C36 C31 C15 119.4(3) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(4) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 H36 119.8 . . ?

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 N2 N3 C4 0.3(3) . . . . ?
Ni1 N2 C1 C15 4.8(5) . . . . ?
Ni1 N2 C1 C18 -178.1(2) . . . . ?
Ni1 N5 N6 C7 37.9(5) . . . . ?
Ni1 N5 C4 S1 170.37(17) . . . . ?
Ni1 N5 C4 N3 -9.0(4) . . . . ?
Ni1 N10 N11 C12 13.7(3) . . . . ?
Ni1 N10 C9 C8 -8.7(5) . . . . ?
Ni1 N10 C9 C25 175.1(2) . . . . ?
Ni1 N13 N14 C15 -2.4(5) . . . . ?
Ni1 N13 C12 S2 178.62(17) . . . . ?
Ni1 N13 C12 N11 -2.8(4) . . . . ?
N2 Ni1 N5 N6 170.5(3) . . . . ?
N2 Ni1 N5 C4 6.6(2) . . . . ?
N2 Ni1 N13 N14 6.3(3) . . . . ?
N2 Ni1 N13 C12 -173.9(2) . . . . ?
N2 N3 C4 S1 -173.6(2) . . . . ?
N2 N3 C4 N5 5.8(4) . . . . ?
N2 C1 C15 N14 1.7(6) . . . . ?
N2 C1 C15 C31 -178.2(3) . . . . ?
N2 C1 C18 C19 64.9(4) . . . . ?
N2 C1 C18 C23 -116.2(4) . . . . ?
N3 N2 C1 C15 -171.3(3) . . . . ?
N3 N2 C1 C18 5.8(4) . . . . ?
N5 Ni1 N2 N3 -4.0(2) . . . . ?
N5 Ni1 N2 C1 179.9(3) . . . . ?
N5 Ni1 N10 N11 160.3(2) . . . . ?
N5 Ni1 N10 C9 -22.7(3) . . . . ?
N5 N6 C7 C8 3.8(5) . . . . ?
N5 N6 C7 C24 178.8(3) . . . . ?
N6 N5 C4 S1 2.0(4) . . . . ?
N6 N5 C4 N3 -177.3(3) . . . . ?
N6 C7 C8 C8 56.1(5) . . . 3_675 ?
N6 C7 C8 C9 -72.1(4) . . . . ?
N10 Ni1 N5 N6 -11.1(3) . . . . ?
N10 Ni1 N5 C4 -175.0(2) . . . . ?
N10 Ni1 N13 N14 -171.4(3) . . . . ?
N10 Ni1 N13 C12 8.4(2) . . . . ?
N10 N11 C12 S2 171.4(2) . . . . ?
N10 N11 C12 N13 -7.1(4) . . . . ?
N10 C9 C25 C26 56.2(5) . . . . ?
N10 C9 C25 C30 -128.4(4) . . . . ?
N11 N10 C9 C8 168.2(3) . . . . ?
N11 N10 C9 C25 -8.0(4) . . . . ?
N13 Ni1 N2 N3 168.8(2) . . . . ?
N13 Ni1 N2 C1 -7.2(3) . . . . ?
N13 Ni1 N10 N11 -12.6(2) . . . . ?
N13 Ni1 N10 C9 164.3(3) . . . . ?
N13 N14 C15 C1 -3.0(5) . . . . ?
N13 N14 C15 C31 176.9(3) . . . . ?
N14 N13 C12 S2 -1.5(4) . . . . ?
N14 N13 C12 N11 177.1(3) . . . . ?
N14 C15 C31 C32 -135.5(4) . . . . ?
N14 C15 C31 C36 38.9(5) . . . . ?
C1 N2 N3 C4 176.9(3) . . . . ?
C1 C15 C31 C32 44.4(5) . . . . ?
C1 C15 C31 C36 -141.1(4) . . . . ?
C1 C18 C19 C20 178.6(3) . . . . ?
C1 C18 C23 C22 -178.9(3) . . . . ?
C4 N5 N6 C7 -158.3(3) . . . . ?
C7 C8 C9 N10 71.0(4) . . . . ?
C7 C8 C9 C25 -112.6(3) . . . . ?
C8 C8 C9 N10 -58.3(5) 3_675 . . . ?
C8 C8 C9 C25 118.2(4) 3_675 . . . ?
C8 C9 C25 C26 -120.1(4) . . . . ?
C8 C9 C25 C30 55.3(4) . . . . ?
C9 N10 N11 C12 -163.7(3) . . . . ?
C9 C25 C26 C27 176.9(3) . . . . ?
C9 C25 C30 C29 -178.7(3) . . . . ?
C12 N13 N14 C15 177.8(3) . . . . ?
C15 C1 C18 C19 -118.1(4) . . . . ?
C15 C1 C18 C23 60.8(5) . . . . ?
C15 C31 C32 C33 175.8(4) . . . . ?
C15 C31 C36 C35 -176.5(4) . . . . ?
C16 S1 C4 N3 -10.8(3) . . . . ?
C16 S1 C4 N5 169.8(3) . . . . ?
C17 S2 C12 N11 -1.9(3) . . . . ?
C17 S2 C12 N13 176.6(3) . . . . ?
C18 C1 C15 N14 -175.2(3) . . . . ?
C18 C1 C15 C31 4.8(5) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C19 C18 C23 C22 0.1(5) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C18 -0.1(5) . . . . ?
C23 C18 C19 C20 -0.4(5) . . . . ?
C24 C7 C8 C8 -118.8(4) . . . 3_675 ?
C24 C7 C8 C9 112.9(3) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C25 C30 C29 -3.1(5) . . . . ?
C26 C27 C28 C29 -1.9(6) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C25 2.1(6) . . . . ?
C30 C25 C26 C27 1.6(5) . . . . ?
C31 C32 C33 C34 -1.0(7) . . . . ?
C32 C31 C36 C35 -1.8(6) . . . . ?
C32 C33 C34 C35 1.3(7) . . . . ?
C33 C34 C35 C36 -1.9(7) . . . . ?
C34 C35 C36 C31 2.1(7) . . . . ?
C36 C31 C32 C33 1.3(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 192 electrons were 
found in a volume of 710Å³ in 1 void per unit cell. 
This is consistent with the presence of 1.6[CHCl3] per Formula Unit 
which account for 186 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.446 0.000 0.500 355.0 95.5 '1.6 CHCl3'
2 -0.218 0.500 0.000 355.0 95.5 '1.6 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_ad_148mic_5_c5
_database_code_depnum_ccdc_archive 'CCDC 1993202'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi, Romania
Romania
;
_audit_update_record             
;
2022-02-09 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 N18 Ni2 S4, 2[CH4O], 2[H2O]'
_chemical_formula_sum            'C54 H48 N18 Ni2 S4'
_chemical_formula_weight         1194.76
_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'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3576 1.0944 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1212 0.1207 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   34.235(5)
_cell_length_b                   34.235(5)
_cell_length_c                   20.889(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24483(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    46038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.285
_cell_measurement_theta_min      1.125
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             9888
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            131080
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.285
_diffrn_reflns_theta_max         24.285
_diffrn_reflns_theta_min         1.125
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Arinax MD2S/Pilatus 6M'
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.700
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8320
_reflns_number_total             10311
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.000074(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         10311
_refine_ls_number_restraints     764
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.013
_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)+(0.1044P)²+20.1051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33D) \\sim Ueq, Uanis(C32D) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.05
Uanis(C36C) \\sim Ueq, Uanis(C35D) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C23C)=Sof(H23C)=Sof(C22C)=Sof(H22C)=Sof(C21C)=Sof(H21C)=Sof(C20C)=
 Sof(H20C)=Sof(C19C)=Sof(H19C)=Sof(C18C)=1-FVAR(1)
 Sof(C23B)=Sof(H23B)=Sof(C22B)=Sof(H22B)=Sof(C21B)=Sof(H21B)=Sof(C20B)=
 Sof(H20B)=Sof(C19B)=Sof(H19B)=Sof(C18B)=FVAR(1)
 Sof(C36C)=Sof(H36C)=Sof(C35D)=Sof(H35D)=Sof(H34B)=Sof(C33D)=Sof(H33D)=
 Sof(C32D)=Sof(H32D)=1-FVAR(2)
 Sof(C36B)=Sof(H36B)=Sof(C33C)=Sof(H33C)=Sof(C32C)=Sof(H32C)=Sof(H34C)=
 Sof(C35C)=Sof(H35C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C8A(H8A), C8B(H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C26A(H26A),
 C27A(H27A), C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C23B(H23B), C22B(H22B), C21B(H21B), C20B(H20B),
 C19B(H19B), C26B(H26B), C27B(H27B), C29B(H29B), C30B(H30B), C36B(H36B),
 C23C(H23C), C22C(H22C), C21C(H21C), C20C(H20C), C19C(H19C), C33C(H33C),
 C32C(H32C), C36C(H36C), C35D(H35D), C34C(H34C), C34C(H34B), C33D(H33D),
 C32D(H32D), C35C(H35C)
5.c Fitted hexagon refined as free rotating group:
 C23B(C22B,C21B,C20B,C19B,C18B), C23C(C22C,C21C,C20C,C19C,C18C), C31C(C36C,
 C35D,C34C,C33D,C32D)
5.d Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C24A(H24A,H24B,H24C), C16B(H16D,
 H16E,H16F), C17B(H17D,H17E,H17F), C24B(H24D,H24E,H24F)
;
_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
C1A C 0.44951(10) 0.40514(10) -0.00168(16) 0.0758(7) Uani 1 1 d . . . . .
C4A C 0.52790(12) 0.38297(12) 0.09226(18) 0.0882(9) Uani 1 1 d . . . . .
C7A C 0.56720(12) 0.44898(13) 0.1994(2) 0.0915(9) Uani 1 1 d . . . . .
C8A C 0.53326(11) 0.47051(11) 0.22934(18) 0.0848(8) Uani 1 1 d . . . . .
H8A H 0.543773 0.482421 0.268365 0.102 Uiso 1 1 calc R U . . .
C9A C 0.51681(11) 0.50429(11) 0.19030(17) 0.0794(7) Uani 1 1 d . . . . .
C12A C 0.45983(11) 0.52108(10) 0.06221(17) 0.0759(7) Uani 1 1 d . . . . .
C15A C 0.42453(10) 0.43807(10) -0.01674(17) 0.0752(7) Uani 1 1 d . . . . .
C16A C 0.54280(15) 0.30702(13) 0.0651(2) 0.1089(14) Uani 1 1 d . . . . .
H16A H 0.519256 0.298444 0.085692 0.163 Uiso 1 1 calc R U . . .
H16B H 0.561283 0.285935 0.064065 0.163 Uiso 1 1 calc R U . . .
H16C H 0.536976 0.315098 0.022102 0.163 Uiso 1 1 calc R U . . .
C17A C 0.44015(13) 0.59813(11) 0.0659(2) 0.0886(10) Uani 1 1 d . . . . .
H17A H 0.433572 0.595435 0.110406 0.133 Uiso 1 1 calc R U . . .
H17B H 0.425522 0.619328 0.047758 0.133 Uiso 1 1 calc R U . . .
H17C H 0.467577 0.603384 0.061862 0.133 Uiso 1 1 calc R U . . .
C18A C 0.44640(10) 0.36887(10) -0.04019(17) 0.0759(7) Uani 1 1 d . . . . .
C19A C 0.43958(11) 0.33205(11) -0.0126(2) 0.0849(9) Uani 1 1 d . . . . .
H19A H 0.436711 0.329730 0.031463 0.102 Uiso 1 1 calc R U . . .
C20A C 0.43713(11) 0.29926(11) -0.0511(2) 0.0864(9) Uani 1 1 d . . . . .
H20A H 0.432403 0.275009 -0.032578 0.104 Uiso 1 1 calc R U . . .
C21A C 0.44160(10) 0.30207(11) -0.1162(2) 0.0819(8) Uani 1 1 d . . . . .
H21A H 0.439782 0.279862 -0.141715 0.098 Uiso 1 1 calc R U . . .
C22A C 0.44878(10) 0.33794(10) -0.14368(19) 0.0766(7) Uani 1 1 d . . . . .
H22A H 0.452034 0.339897 -0.187759 0.092 Uiso 1 1 calc R U . . .
C23A C 0.45118(10) 0.37100(10) -0.10604(17) 0.0750(7) Uani 1 1 d . . . . .
H23A H 0.456058 0.395058 -0.125119 0.090 Uiso 1 1 calc R U . . .
C24A C 0.60612(13) 0.45466(17) 0.2309(2) 0.1128(14) Uani 1 1 d . . . . .
H24A H 0.625723 0.440532 0.207566 0.169 Uiso 1 1 calc R U . . .
H24B H 0.604999 0.445136 0.274061 0.169 Uiso 1 1 calc R U . . .
H24C H 0.612553 0.481952 0.231188 0.169 Uiso 1 1 calc R U . . .
C25A C 0.51735(12) 0.54309(11) 0.22243(17) 0.0817(7) Uani 1 1 d . . . . .
C26A C 0.48358(13) 0.56496(11) 0.23243(19) 0.0876(8) Uani 1 1 d . . . . .
H26A H 0.459747 0.556365 0.216366 0.105 Uiso 1 1 calc R U . . .
C27A C 0.48576(15) 0.59933(12) 0.2662(2) 0.0968(10) Uani 1 1 d . . . . .
H27A H 0.462773 0.613318 0.272344 0.116 Uiso 1 1 calc R U . . .
C29A C 0.55069(15) 0.59288(14) 0.2817(2) 0.1030(10) Uani 1 1 d . . . . .
H29A H 0.574010 0.602416 0.298327 0.124 Uiso 1 1 calc R U . . .
C30A C 0.55179(13) 0.55731(13) 0.24869(18) 0.0933(9) Uani 1 1 d . . . . .
H30A H 0.575046 0.543516 0.244457 0.112 Uiso 1 1 calc R U . . .
C31A C 0.38988(11) 0.43259(10) -0.05911(17) 0.0778(7) Uani 1 1 d . . . . .
C32A C 0.36465(11) 0.40189(11) -0.0504(2) 0.0861(9) Uani 1 1 d . . . . .
H32A H 0.369344 0.383789 -0.018129 0.103 Uiso 1 1 calc R U . . .
C33A C 0.33197(12) 0.39767(14) -0.0898(2) 0.0970(10) Uani 1 1 d . . . . .
H33A H 0.315099 0.376700 -0.083764 0.116 Uiso 1 1 calc R U . . .
C34A C 0.32470(13) 0.42398(16) -0.1368(2) 0.1074(12) Uani 1 1 d . . . . .
H34A H 0.303344 0.420631 -0.163775 0.129 Uiso 1 1 calc R U . . .
C35A C 0.34872(14) 0.45530(17) -0.1445(2) 0.1169(15) Uani 1 1 d . . . . .
H35A H 0.343100 0.473872 -0.175605 0.140 Uiso 1 1 calc R U . . .
C36A C 0.38129(13) 0.45971(14) -0.1064(2) 0.0977(11) Uani 1 1 d . . . . .
H36A H 0.397670 0.481056 -0.112496 0.117 Uiso 1 1 calc R U . . .
N2A N 0.47700(9) 0.40805(8) 0.04324(14) 0.0782(7) Uani 1 1 d . . . . .
N3A N 0.49975(9) 0.37479(9) 0.05228(15) 0.0860(8) Uani 1 1 d . . . . .
N5A N 0.53030(10) 0.41821(10) 0.12150(15) 0.0866(7) Uani 1 1 d . . . . .
N6A N 0.56549(10) 0.42372(11) 0.15343(16) 0.0938(8) Uani 1 1 d . . . . .
N10A N 0.50122(9) 0.49855(9) 0.13468(14) 0.0778(7) Uani 1 1 d . . . . .
N11A N 0.48393(9) 0.53234(8) 0.10739(14) 0.0790(7) Uani 1 1 d . . . . .
N13A N 0.45844(9) 0.48246(8) 0.04458(14) 0.0779(7) Uani 1 1 d . . . . .
N14A N 0.42941(9) 0.47408(8) 0.00304(14) 0.0772(7) Uani 1 1 d . . . . .
N28A N 0.51851(13) 0.61397(11) 0.29082(18) 0.1057(9) Uani 1 1 d . . . . .
Ni1A Ni 0.49207(2) 0.45181(2) 0.08838(2) 0.07749(17) Uani 1 1 d . . . . .
S1A S 0.56303(4) 0.34709(4) 0.10839(6) 0.1079(4) Uani 1 1 d . . . . .
S2A S 0.42848(3) 0.55368(3) 0.02444(5) 0.0823(3) Uani 1 1 d . . . . .
C1B C 0.51916(12) 0.56755(12) 0.45146(19) 0.0881(8) Uani 1 1 d . . . . .
C4B C 0.55978(13) 0.47862(13) 0.4147(2) 0.0922(9) Uani 1 1 d . . . . .
C7B C 0.51855(13) 0.41584(12) 0.30718(19) 0.0918(9) Uani 1 1 d . . . . .
C8B C 0.50161(12) 0.44057(11) 0.25281(18) 0.0847(8) Uani 1 1 d . . . . .
H8B H 0.497582 0.422510 0.217014 0.102 Uiso 1 1 calc R U . . .
C9B C 0.46225(12) 0.45839(11) 0.26611(19) 0.0838(7) Uani 1 1 d . . . . .
C12B C 0.42036(12) 0.53137(12) 0.3483(2) 0.0889(9) Uani 1 1 d . . . . .
C15B C 0.48339(13) 0.58889(12) 0.4393(2) 0.0912(8) Uani 1 1 d . . . . .
C16B C 0.62797(19) 0.4774(2) 0.4831(3) 0.146(2) Uani 1 1 d . . . . .
H16D H 0.612454 0.487572 0.517494 0.219 Uiso 1 1 calc R U . . .
H16E H 0.638243 0.498597 0.458170 0.219 Uiso 1 1 calc R U . . .
H16F H 0.649142 0.462275 0.500234 0.219 Uiso 1 1 calc R U . . .
C17B C 0.34386(14) 0.53359(16) 0.3147(3) 0.1194(15) Uani 1 1 d . . . . .
H17D H 0.338455 0.510525 0.339236 0.179 Uiso 1 1 calc R U . . .
H17E H 0.353111 0.526252 0.272973 0.179 Uiso 1 1 calc R U . . .
H17F H 0.320426 0.548766 0.310405 0.179 Uiso 1 1 calc R U . . .
C23B C 0.5892(6) 0.5950(8) 0.4706(7) 0.139(10) Uani 0.282(14) 1 d G . P A 1
H23B H 0.593792 0.591989 0.426963 0.167 Uiso 0.282(14) 1 calc R U P A 1
C22B C 0.6175(5) 0.6120(9) 0.5093(9) 0.153(10) Uani 0.282(14) 1 d G . P A 1
H22B H 0.640932 0.620508 0.491628 0.184 Uiso 0.282(14) 1 calc R U P A 1
C21B C 0.6107(4) 0.6165(6) 0.5745(8) 0.180(17) Uani 0.282(14) 1 d G . P A 1
H21B H 0.629591 0.627902 0.600452 0.216 Uiso 0.282(14) 1 calc R U P A 1
C20B C 0.5757(5) 0.6038(6) 0.6010(6) 0.117(6) Uani 0.282(14) 1 d G . P A 1
H20B H 0.571110 0.606777 0.644611 0.141 Uiso 0.282(14) 1 calc R U P A 1
C19B C 0.5474(4) 0.5867(6) 0.5622(7) 0.108(6) Uani 0.282(14) 1 d G . P A 1
H19B H 0.523969 0.578258 0.579948 0.130 Uiso 0.282(14) 1 calc R U P A 1
C18B C 0.5542(4) 0.5823(5) 0.4970(7) 0.110(5) Uani 0.282(14) 1 d G . P A 1
C24B C 0.51709(18) 0.37208(13) 0.2962(2) 0.1197(16) Uani 1 1 d . . . . .
H24D H 0.535772 0.359452 0.323558 0.180 Uiso 1 1 calc R U . . .
H24E H 0.523186 0.366499 0.252331 0.180 Uiso 1 1 calc R U . . .
H24F H 0.491372 0.362579 0.305924 0.180 Uiso 1 1 calc R U . . .
C25B C 0.43058(12) 0.44744(11) 0.2203(2) 0.0895(9) Uani 1 1 d . . . . .
C26B C 0.41039(12) 0.47502(12) 0.1845(2) 0.0916(10) Uani 1 1 d . . . . .
H26B H 0.414700 0.501541 0.191013 0.110 Uiso 1 1 calc R U . . .
C27B C 0.38384(14) 0.46256(13) 0.1392(2) 0.1021(12) Uani 1 1 d . . . . .
H27B H 0.370792 0.481395 0.115263 0.123 Uiso 1 1 calc R U . . .
C29B C 0.39569(17) 0.39897(15) 0.1620(3) 0.1248(17) Uani 1 1 d . . . . .
H29B H 0.390601 0.372680 0.154485 0.150 Uiso 1 1 calc R U . . .
C30B C 0.42331(15) 0.40873(13) 0.2081(3) 0.1103(14) Uani 1 1 d . . . . .
H30B H 0.436656 0.389333 0.230261 0.132 Uiso 1 1 calc R U . . .
C36B C 0.4653(2) 0.65856(18) 0.4175(3) 0.1152(17) Uani 0.818(5) 1 d . . P B 1
H36B H 0.461653 0.651515 0.374956 0.138 Uiso 0.818(5) 1 calc R U P B 1
N2B N 0.52467(10) 0.53235(10) 0.42610(15) 0.0863(7) Uani 1 1 d . . . . .
N3B N 0.55964(11) 0.51398(11) 0.44209(16) 0.0941(8) Uani 1 1 d . . . . .
N5B N 0.53296(11) 0.46780(10) 0.37539(14) 0.0895(8) Uani 1 1 d . . . . .
N6B N 0.53400(12) 0.42831(10) 0.35879(16) 0.0978(9) Uani 1 1 d . . . . .
N10B N 0.45738(9) 0.48309(9) 0.31159(15) 0.0834(7) Uani 1 1 d . . . . .
N11B N 0.41914(10) 0.49930(9) 0.31402(16) 0.0883(7) Uani 1 1 d . . . . .
N13B N 0.45498(10) 0.54114(10) 0.37908(16) 0.0887(7) Uani 1 1 d . . . . .
N14B N 0.45372(10) 0.57587(10) 0.40777(16) 0.0927(8) Uani 1 1 d . . . . .
N28B N 0.37595(14) 0.42584(12) 0.1278(2) 0.1161(12) Uani 1 1 d . . . . .
Ni1B Ni 0.49280(2) 0.50525(2) 0.37090(2) 0.08326(18) Uani 1 1 d . . . . .
S1B S 0.59811(5) 0.44680(5) 0.43292(6) 0.1219(4) Uani 1 1 d . . . . .
S2B S 0.38039(4) 0.56198(4) 0.35446(6) 0.1018(3) Uani 1 1 d . . . . .
C23C C 0.5684(2) 0.61883(18) 0.4688(2) 0.101(2) Uani 0.718(14) 1 d G . P A 2
H23C H 0.562159 0.629420 0.429127 0.121 Uiso 0.718(14) 1 calc R U P A 2
C22C C 0.5969(2) 0.63620(17) 0.5066(2) 0.112(3) Uani 0.718(14) 1 d G . P A 2
H22C H 0.609815 0.658418 0.492184 0.134 Uiso 0.718(14) 1 calc R U P A 2
C21C C 0.60616(14) 0.62037(15) 0.5660(2) 0.109(3) Uani 0.718(14) 1 d G . P A 2
H21C H 0.625264 0.631992 0.591271 0.131 Uiso 0.718(14) 1 calc R U P A 2
C20C C 0.58686(18) 0.58716(18) 0.5876(3) 0.104(3) Uani 0.718(14) 1 d G . P A 2
H20C H 0.593058 0.576568 0.627301 0.125 Uiso 0.718(14) 1 calc R U P A 2
C19C C 0.55831(18) 0.56979(16) 0.5498(3) 0.103(3) Uani 0.718(14) 1 d G . P A 2
H19C H 0.545402 0.547570 0.564244 0.124 Uiso 0.718(14) 1 calc R U P A 2
C18C C 0.54906(13) 0.58562(13) 0.4904(2) 0.0892(16) Uani 0.718(14) 1 d G . P A
2
C33C C 0.4736(3) 0.6797(2) 0.5421(4) 0.155(3) Uani 0.818(5) 1 d . . P B 1
H33C H 0.476286 0.686063 0.585205 0.186 Uiso 0.818(5) 1 calc R U P B 1
C32C C 0.4787(3) 0.64085(19) 0.5235(3) 0.149(3) Uani 0.818(5) 1 d . . P B 1
H32C H 0.482774 0.622064 0.554969 0.179 Uiso 0.818(5) 1 calc R U P B 1
C31C C 0.47802(13) 0.62987(10) 0.4636(2) 0.0991(10) Uani 1 1 d G . . . .
C36C C 0.5071(2) 0.65775(18) 0.4555(9) 0.104(4) Uani 0.182(5) 1 d G U P B 2
H36C H 0.530765 0.650842 0.436734 0.125 Uiso 0.182(5) 1 calc R U P B 2
C35D C 0.5009(3) 0.69597(17) 0.4755(9) 0.125(5) Uani 0.182(5) 1 d G U P B 2
H35D H 0.520355 0.714628 0.470133 0.150 Uiso 0.182(5) 1 calc R U P B 2
C34C C 0.46555(18) 0.70630(11) 0.5036(3) 0.1299(16) Uani 1 1 d G . . B .
H34C H 0.464104 0.732048 0.517577 0.156 Uiso 0.818(5) 1 calc R U P B 1
H34B H 0.461377 0.731871 0.516967 0.156 Uiso 0.182(5) 1 calc R U P B 2
C33D C 0.4365(3) 0.6784(2) 0.5116(9) 0.209(18) Uani 0.182(5) 1 d G U P B 2
H33D H 0.412809 0.685327 0.530403 0.251 Uiso 0.182(5) 1 calc R U P B 2
C32D C 0.4427(2) 0.64020(19) 0.4916(9) 0.178(15) Uani 0.182(5) 1 d G U P B 2
H32D H 0.423219 0.621541 0.497005 0.214 Uiso 0.182(5) 1 calc R U P B 2
C35C C 0.4585(2) 0.6971(2) 0.4372(4) 0.128(2) Uani 0.818(5) 1 d . . P B 1
H35C H 0.449757 0.715987 0.408565 0.154 Uiso 0.818(5) 1 calc R U P B 1


_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
C1A C15A 1.449(5) . ?
C1A C18A 1.484(5) . ?
C1A N2A 1.333(5) . ?
C4A N3A 1.305(5) . ?
C4A N5A 1.355(5) . ?
C4A S1A 1.752(4) . ?
C7A C8A 1.512(6) . ?
C7A C24A 1.499(6) . ?
C7A N6A 1.293(6) . ?
C8A H8A 0.9800 . ?
C8A C9A 1.523(5) . ?
C8A C8B 1.570(5) . ?
C9A C25A 1.488(5) . ?
C9A N10A 1.293(5) . ?
C12A N11A 1.311(5) . ?
C12A N13A 1.373(4) . ?
C12A S2A 1.738(3) . ?
C15A C31A 1.492(5) . ?
C15A N14A 1.311(4) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16A S1A 1.784(5) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17A S2A 1.796(4) . ?
C18A C19A 1.405(5) . ?
C18A C23A 1.387(5) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.383(6) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.373(6) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.377(5) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.381(5) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A C26A 1.393(6) . ?
C25A C30A 1.388(6) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.374(6) . ?
C27A H27A 0.9300 . ?
C27A N28A 1.331(6) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.400(6) . ?
C29A N28A 1.331(6) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.373(5) . ?
C31A C36A 1.387(5) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.396(6) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.355(7) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.360(7) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.378(6) . ?
C36A H36A 0.9300 . ?
N2A N3A 1.392(4) . ?
N2A Ni1A 1.844(3) . y
N5A N6A 1.390(5) . ?
N5A Ni1A 1.875(3) . y
N10A N11A 1.419(4) . ?
N10A Ni1A 1.896(3) . y
N13A N14A 1.350(4) . ?
N13A Ni1A 1.807(3) . y
C1B C15B 1.448(6) . ?
C1B C18B 1.613(13) . ?
C1B N2B 1.330(5) . ?
C1B C18C 1.447(5) . ?
C4B N3B 1.339(6) . ?
C4B N5B 1.286(5) . ?
C4B S1B 1.747(5) . ?
C7B C8B 1.531(5) . ?
C7B C24B 1.516(6) . ?
C7B N6B 1.274(5) . ?
C8B H8B 0.9800 . ?
C8B C9B 1.505(6) . ?
C9B C25B 1.495(6) . ?
C9B N10B 1.283(5) . ?
C12B N11B 1.312(5) . ?
C12B N13B 1.389(5) . ?
C12B S2B 1.728(4) . ?
C15B N14B 1.290(5) . ?
C15B C31C 1.503(5) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C16B S1B 1.799(6) . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C17B S2B 1.789(5) . ?
C23B H23B 0.9300 . ?
C23B C22B 1.3900 . ?
C23B C18B 1.3900 . ?
C22B H22B 0.9300 . ?
C22B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B C20B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C19B 1.3900 . ?
C19B H19B 0.9300 . ?
C19B C18B 1.3900 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B C26B 1.388(6) . ?
C25B C30B 1.372(6) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.380(6) . ?
C27B H27B 0.9300 . ?
C27B N28B 1.307(6) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.389(7) . ?
C29B N28B 1.346(6) . ?
C30B H30B 0.9300 . ?
C36B H36B 0.9300 . ?
C36B C31C 1.442(8) . ?
C36B C35C 1.401(9) . ?
N2B N3B 1.393(5) . ?
N2B Ni1B 1.839(3) . y
N5B N6B 1.396(5) . ?
N5B Ni1B 1.882(4) . y
N10B N11B 1.423(4) . ?
N10B Ni1B 1.892(3) . y
N13B N14B 1.333(5) . ?
N13B Ni1B 1.793(4) . y
C23C H23C 0.9300 . ?
C23C C22C 1.3900 . ?
C23C C18C 1.3900 . ?
C22C H22C 0.9300 . ?
C22C C21C 1.3900 . ?
C21C H21C 0.9300 . ?
C21C C20C 1.3900 . ?
C20C H20C 0.9300 . ?
C20C C19C 1.3900 . ?
C19C H19C 0.9300 . ?
C19C C18C 1.3900 . ?
C33C H33C 0.9300 . ?
C33C C32C 1.398(9) . ?
C33C C34C 1.245(9) . ?
C32C H32C 0.9300 . ?
C32C C31C 1.308(8) . ?
C31C C36C 1.3900 . ?
C31C C32D 1.3900 . ?
C36C H36C 0.9300 . ?
C36C C35D 1.3900 . ?
C35D H35D 0.9300 . ?
C35D C34C 1.3900 . ?
C34C H34C 0.9300 . ?
C34C H34B 0.9300 . ?
C34C C33D 1.3900 . ?
C34C C35C 1.443(9) . ?
C33D H33D 0.9300 . ?
C33D C32D 1.3900 . ?
C32D H32D 0.9300 . ?
C35C H35C 0.9300 . ?

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
C15A C1A C18A 119.4(3) . . ?
N2A C1A C15A 120.8(3) . . ?
N2A C1A C18A 119.7(3) . . ?
N3A C4A N5A 121.6(3) . . ?
N3A C4A S1A 118.6(3) . . ?
N5A C4A S1A 119.7(3) . . ?
C24A C7A C8A 116.0(4) . . ?
N6A C7A C8A 126.8(4) . . ?
N6A C7A C24A 116.9(4) . . ?
C7A C8A H8A 105.4 . . ?
C7A C8A C9A 115.6(3) . . ?
C7A C8A C8B 110.0(3) . . ?
C9A C8A H8A 105.4 . . ?
C9A C8A C8B 114.1(3) . . ?
C8B C8A H8A 105.4 . . ?
C25A C9A C8A 115.6(3) . . ?
N10A C9A C8A 121.2(3) . . ?
N10A C9A C25A 123.1(3) . . ?
N11A C12A N13A 119.9(3) . . ?
N11A C12A S2A 121.8(3) . . ?
N13A C12A S2A 118.4(3) . . ?
C1A C15A C31A 120.0(3) . . ?
N14A C15A C1A 126.0(3) . . ?
N14A C15A C31A 114.0(3) . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
S1A C16A H16A 109.5 . . ?
S1A C16A H16B 109.5 . . ?
S1A C16A H16C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
S2A C17A H17A 109.5 . . ?
S2A C17A H17B 109.5 . . ?
S2A C17A H17C 109.5 . . ?
C19A C18A C1A 122.7(3) . . ?
C23A C18A C1A 119.0(3) . . ?
C23A C18A C19A 118.2(3) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0(4) . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 119.6 . . ?
C21A C20A C19A 120.8(3) . . ?
C21A C20A H20A 119.6 . . ?
C20A C21A H21A 120.2 . . ?
C20A C21A C22A 119.7(4) . . ?
C22A C21A H21A 120.2 . . ?
C21A C22A H22A 119.8 . . ?
C21A C22A C23A 120.3(4) . . ?
C23A C22A H22A 119.8 . . ?
C18A C23A H23A 119.5 . . ?
C22A C23A C18A 121.0(3) . . ?
C22A C23A H23A 119.5 . . ?
C7A C24A H24A 109.5 . . ?
C7A C24A H24B 109.5 . . ?
C7A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A C9A 122.5(4) . . ?
C30A C25A C9A 120.1(4) . . ?
C30A C25A C26A 117.2(4) . . ?
C25A C26A H26A 120.3 . . ?
C27A C26A C25A 119.5(4) . . ?
C27A C26A H26A 120.3 . . ?
C26A C27A H27A 117.8 . . ?
N28A C27A C26A 124.5(5) . . ?
N28A C27A H27A 117.8 . . ?
C30A C29A H29A 117.8 . . ?
N28A C29A H29A 117.8 . . ?
N28A C29A C30A 124.4(4) . . ?
C25A C30A C29A 118.5(5) . . ?
C25A C30A H30A 120.8 . . ?
C29A C30A H30A 120.8 . . ?
C32A C31A C15A 121.2(3) . . ?
C32A C31A C36A 118.2(4) . . ?
C36A C31A C15A 120.5(3) . . ?
C31A C32A H32A 119.8 . . ?
C31A C32A C33A 120.4(4) . . ?
C33A C32A H32A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A C32A 120.3(4) . . ?
C34A C33A H33A 119.8 . . ?
C33A C34A H34A 120.1 . . ?
C33A C34A C35A 119.8(4) . . ?
C35A C34A H34A 120.1 . . ?
C34A C35A H35A 119.7 . . ?
C34A C35A C36A 120.5(5) . . ?
C36A C35A H35A 119.7 . . ?
C31A C36A H36A 119.7 . . ?
C35A C36A C31A 120.6(4) . . ?
C35A C36A H36A 119.7 . . ?
C1A N2A N3A 115.4(3) . . ?
C1A N2A Ni1A 128.2(2) . . ?
N3A N2A Ni1A 116.0(2) . . ?
C4A N3A N2A 108.9(3) . . ?
C4A N5A N6A 113.0(3) . . ?
C4A N5A Ni1A 109.7(2) . . ?
N6A N5A Ni1A 134.3(3) . . ?
C7A N6A N5A 119.1(3) . . ?
C9A N10A N11A 114.1(3) . . ?
C9A N10A Ni1A 130.9(3) . . ?
N11A N10A Ni1A 114.5(2) . . ?
C12A N11A N10A 108.2(3) . . ?
C12A N13A Ni1A 113.6(2) . . ?
N14A N13A C12A 113.7(3) . . ?
N14A N13A Ni1A 132.2(2) . . ?
C15A N14A N13A 119.8(3) . . ?
C29A N28A C27A 115.9(4) . . ?
N2A Ni1A N5A 83.42(14) . . y
N2A Ni1A N10A 173.19(13) . . y
N5A Ni1A N10A 102.37(14) . . y
N13A Ni1A N2A 91.98(13) . . y
N13A Ni1A N5A 171.17(14) . . y
N13A Ni1A N10A 82.74(13) . . y
C4A S1A C16A 100.1(2) . . ?
C12A S2A C17A 100.82(18) . . ?
C15B C1B C18B 125.1(7) . . ?
N2B C1B C15B 120.5(4) . . ?
N2B C1B C18B 114.4(7) . . ?
N2B C1B C18C 120.7(4) . . ?
C18C C1B C15B 118.8(4) . . ?
N3B C4B S1B 118.2(3) . . ?
N5B C4B N3B 122.0(4) . . ?
N5B C4B S1B 119.7(4) . . ?
C24B C7B C8B 115.0(4) . . ?
N6B C7B C8B 126.9(4) . . ?
N6B C7B C24B 118.2(4) . . ?
C8A C8B H8B 105.7 . . ?
C7B C8B C8A 109.3(3) . . ?
C7B C8B H8B 105.7 . . ?
C9B C8B C8A 114.3(3) . . ?
C9B C8B C7B 115.2(3) . . ?
C9B C8B H8B 105.7 . . ?
C25B C9B C8B 115.4(4) . . ?
N10B C9B C8B 121.4(4) . . ?
N10B C9B C25B 123.1(4) . . ?
N11B C12B N13B 118.8(4) . . ?
N11B C12B S2B 121.5(3) . . ?
N13B C12B S2B 119.7(3) . . ?
C1B C15B C31C 121.0(4) . . ?
N14B C15B C1B 125.5(4) . . ?
N14B C15B C31C 113.5(4) . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
S1B C16B H16D 109.5 . . ?
S1B C16B H16E 109.5 . . ?
S1B C16B H16F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
S2B C17B H17D 109.5 . . ?
S2B C17B H17E 109.5 . . ?
S2B C17B H17F 109.5 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C18B 120.0 . . ?
C18B C23B H23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C23B C18B C1B 120.3(8) . . ?
C19B C18B C1B 119.2(9) . . ?
C19B C18B C23B 120.0 . . ?
C7B C24B H24D 109.5 . . ?
C7B C24B H24E 109.5 . . ?
C7B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B C9B 122.4(3) . . ?
C30B C25B C9B 119.5(4) . . ?
C30B C25B C26B 117.8(4) . . ?
C25B C26B H26B 120.4 . . ?
C27B C26B C25B 119.1(4) . . ?
C27B C26B H26B 120.4 . . ?
C26B C27B H27B 118.1 . . ?
N28B C27B C26B 123.9(4) . . ?
N28B C27B H27B 118.1 . . ?
C30B C29B H29B 118.5 . . ?
N28B C29B H29B 118.5 . . ?
N28B C29B C30B 123.0(4) . . ?
C25B C30B C29B 119.0(4) . . ?
C25B C30B H30B 120.5 . . ?
C29B C30B H30B 120.5 . . ?
C31C C36B H36B 120.1 . . ?
C35C C36B H36B 120.1 . . ?
C35C C36B C31C 119.8(6) . . ?
C1B N2B N3B 115.8(3) . . ?
C1B N2B Ni1B 128.5(3) . . ?
N3B N2B Ni1B 115.6(3) . . ?
C4B N3B N2B 108.0(3) . . ?
C4B N5B N6B 114.8(4) . . ?
C4B N5B Ni1B 110.9(3) . . ?
N6B N5B Ni1B 131.8(3) . . ?
C7B N6B N5B 121.6(3) . . ?
C9B N10B N11B 113.8(3) . . ?
C9B N10B Ni1B 131.7(3) . . ?
N11B N10B Ni1B 114.2(2) . . ?
C12B N11B N10B 108.5(3) . . ?
C12B N13B Ni1B 114.0(3) . . ?
N14B N13B C12B 113.3(4) . . ?
N14B N13B Ni1B 132.7(3) . . ?
C15B N14B N13B 120.8(4) . . ?
C27B N28B C29B 117.2(4) . . ?
N2B Ni1B N5B 83.05(16) . . y
N2B Ni1B N10B 173.28(14) . . y
N5B Ni1B N10B 103.16(15) . . y
N13B Ni1B N2B 91.32(16) . . y
N13B Ni1B N5B 171.65(14) . . y
N13B Ni1B N10B 82.78(15) . . y
C4B S1B C16B 101.0(3) . . ?
C12B S2B C17B 100.9(2) . . ?
C22C C23C H23C 120.0 . . ?
C22C C23C C18C 120.0 . . ?
C18C C23C H23C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C23C C22C C21C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C22C C21C H21C 120.0 . . ?
C22C C21C C20C 120.0 . . ?
C20C C21C H21C 120.0 . . ?
C21C C20C H20C 120.0 . . ?
C19C C20C C21C 120.0 . . ?
C19C C20C H20C 120.0 . . ?
C20C C19C H19C 120.0 . . ?
C20C C19C C18C 120.0 . . ?
C18C C19C H19C 120.0 . . ?
C23C C18C C1B 120.2(3) . . ?
C19C C18C C1B 119.8(3) . . ?
C19C C18C C23C 120.0 . . ?
C32C C33C H33C 118.6 . . ?
C34C C33C H33C 118.6 . . ?
C34C C33C C32C 122.9(7) . . ?
C33C C32C H32C 118.7 . . ?
C31C C32C C33C 122.5(6) . . ?
C31C C32C H32C 118.7 . . ?
C36B C31C C15B 116.6(4) . . ?
C32C C31C C15B 126.1(5) . . ?
C32C C31C C36B 116.6(5) . . ?
C36C C31C C15B 120.9(3) . . ?
C36C C31C C32D 120.0 . . ?
C32D C31C C15B 119.1(3) . . ?
C31C C36C H36C 120.0 . . ?
C31C C36C C35D 120.0 . . ?
C35D C36C H36C 120.0 . . ?
C36C C35D H35D 120.0 . . ?
C34C C35D C36C 120.0 . . ?
C34C C35D H35D 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C33C C34C C35C 120.0(5) . . ?
C35D C34C H34B 120.0 . . ?
C35D C34C C33D 120.0 . . ?
C33D C34C H34B 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C34C C33D H33D 120.0 . . ?
C32D C33D C34C 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C31C C32D H32D 120.0 . . ?
C33D C32D C31C 120.0 . . ?
C33D C32D H32D 120.0 . . ?
C36B C35C C34C 117.3(6) . . ?
C36B C35C H35C 121.3 . . ?
C34C C35C H35C 121.3 . . ?

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
C1A C15A C31A C32A 46.2(5) . . . . ?
C1A C15A C31A C36A -137.1(4) . . . . ?
C1A C15A N14A N13A -4.6(5) . . . . ?
C1A C18A C19A C20A -179.7(3) . . . . ?
C1A C18A C23A C22A 179.6(3) . . . . ?
C1A N2A N3A C4A 173.3(3) . . . . ?
C1A N2A Ni1A N5A -175.0(3) . . . . ?
C1A N2A Ni1A N13A -2.6(3) . . . . ?
C4A N5A N6A C7A -157.5(4) . . . . ?
C4A N5A Ni1A N2A 4.3(3) . . . . ?
C4A N5A Ni1A N10A -179.3(3) . . . . ?
C7A C8A C9A C25A -121.6(4) . . . . ?
C7A C8A C9A N10A 62.7(5) . . . . ?
C7A C8A C8B C7B 65.6(4) . . . . ?
C7A C8A C8B C9B -163.6(3) . . . . ?
C8A C7A N6A N5A 8.5(6) . . . . ?
C8A C9A C25A C26A -122.0(4) . . . . ?
C8A C9A C25A C30A 52.4(5) . . . . ?
C8A C9A N10A N11A 174.2(3) . . . . ?
C8A C9A N10A Ni1A 2.8(5) . . . . ?
C8A C8B C9B C25B 110.5(4) . . . . ?
C8A C8B C9B N10B -65.5(4) . . . . ?
C9A C8A C8B C7B -162.6(3) . . . . ?
C9A C8A C8B C9B -31.8(5) . . . . ?
C9A C25A C26A C27A 175.6(3) . . . . ?
C9A C25A C30A C29A -176.4(3) . . . . ?
C9A N10A N11A C12A -161.7(3) . . . . ?
C9A N10A Ni1A N5A -25.5(4) . . . . ?
C9A N10A Ni1A N13A 161.8(4) . . . . ?
C12A N13A N14A C15A -178.9(3) . . . . ?
C12A N13A Ni1A N2A -178.8(3) . . . . ?
C12A N13A Ni1A N10A 5.5(3) . . . . ?
C15A C1A C18A C19A -125.2(4) . . . . ?
C15A C1A C18A C23A 56.1(5) . . . . ?
C15A C1A N2A N3A -178.5(3) . . . . ?
C15A C1A N2A Ni1A -5.7(5) . . . . ?
C15A C31A C32A C33A 178.8(4) . . . . ?
C15A C31A C36A C35A -178.2(4) . . . . ?
C18A C1A C15A C31A 14.7(5) . . . . ?
C18A C1A C15A N14A -164.4(3) . . . . ?
C18A C1A N2A N3A -3.2(5) . . . . ?
C18A C1A N2A Ni1A 169.5(2) . . . . ?
C18A C19A C20A C21A 0.5(6) . . . . ?
C19A C18A C23A C22A 0.8(5) . . . . ?
C19A C20A C21A C22A 0.3(6) . . . . ?
C20A C21A C22A C23A -0.5(5) . . . . ?
C21A C22A C23A C18A 0.0(5) . . . . ?
C23A C18A C19A C20A -1.1(5) . . . . ?
C24A C7A C8A C9A 109.9(4) . . . . ?
C24A C7A C8A C8B -119.1(4) . . . . ?
C24A C7A N6A N5A -178.2(4) . . . . ?
C25A C9A N10A N11A -1.2(5) . . . . ?
C25A C9A N10A Ni1A -172.6(3) . . . . ?
C25A C26A C27A N28A 0.2(6) . . . . ?
C26A C25A C30A C29A -1.8(5) . . . . ?
C26A C27A N28A C29A -0.7(6) . . . . ?
C30A C25A C26A C27A 1.1(5) . . . . ?
C30A C29A N28A C27A 0.0(6) . . . . ?
C31A C15A N14A N13A 176.3(3) . . . . ?
C31A C32A C33A C34A -0.4(6) . . . . ?
C32A C31A C36A C35A -1.4(7) . . . . ?
C32A C33A C34A C35A -2.0(7) . . . . ?
C33A C34A C35A C36A 2.6(8) . . . . ?
C34A C35A C36A C31A -0.9(8) . . . . ?
C36A C31A C32A C33A 2.0(6) . . . . ?
N2A C1A C15A C31A -170.0(3) . . . . ?
N2A C1A C15A N14A 10.9(6) . . . . ?
N2A C1A C18A C19A 59.4(5) . . . . ?
N2A C1A C18A C23A -119.2(4) . . . . ?
N3A C4A N5A N6A -169.7(4) . . . . ?
N3A C4A N5A Ni1A -6.3(5) . . . . ?
N3A C4A S1A C16A -5.4(4) . . . . ?
N3A N2A Ni1A N5A -2.3(2) . . . . ?
N3A N2A Ni1A N13A 170.2(3) . . . . ?
N5A C4A N3A N2A 4.5(5) . . . . ?
N5A C4A S1A C16A 174.2(3) . . . . ?
N6A C7A C8A C9A -76.8(5) . . . . ?
N6A C7A C8A C8B 54.2(5) . . . . ?
N6A N5A Ni1A N2A 162.7(4) . . . . ?
N6A N5A Ni1A N10A -21.0(4) . . . . ?
N10A C9A C25A C26A 53.7(5) . . . . ?
N10A C9A C25A C30A -132.0(4) . . . . ?
N11A C12A N13A N14A 172.8(3) . . . . ?
N11A C12A N13A Ni1A -0.5(4) . . . . ?
N11A C12A S2A C17A -1.1(4) . . . . ?
N11A N10A Ni1A N5A 163.2(2) . . . . ?
N11A N10A Ni1A N13A -9.5(2) . . . . ?
N13A C12A N11A N10A -7.0(5) . . . . ?
N13A C12A S2A C17A 177.7(3) . . . . ?
N14A C15A C31A C32A -134.6(4) . . . . ?
N14A C15A C31A C36A 42.1(5) . . . . ?
N14A N13A Ni1A N2A 9.6(3) . . . . ?
N14A N13A Ni1A N10A -166.1(3) . . . . ?
N28A C29A C30A C25A 1.3(6) . . . . ?
Ni1A N2A N3A C4A -0.4(4) . . . . ?
Ni1A N5A N6A C7A 44.6(5) . . . . ?
Ni1A N10A N11A C12A 11.2(4) . . . . ?
Ni1A N13A N14A C15A -7.3(5) . . . . ?
S1A C4A N3A N2A -175.9(3) . . . . ?
S1A C4A N5A N6A 10.8(5) . . . . ?
S1A C4A N5A Ni1A 174.1(2) . . . . ?
S2A C12A N11A N10A 171.7(2) . . . . ?
S2A C12A N13A N14A -6.0(4) . . . . ?
S2A C12A N13A Ni1A -179.20(18) . . . . ?
C1B C15B N14B N13B -4.7(6) . . . . ?
C1B C15B C31C C36B 129.2(5) . . . . ?
C1B C15B C31C C32C -60.5(8) . . . . ?
C1B C15B C31C C36C 46.9(11) . . . . ?
C1B C15B C31C C32D -136.1(10) . . . . ?
C1B N2B N3B C4B 177.8(3) . . . . ?
C1B N2B Ni1B N5B 178.8(3) . . . . ?
C1B N2B Ni1B N13B -7.4(3) . . . . ?
C4B N5B N6B C7B -157.2(4) . . . . ?
C4B N5B Ni1B N2B 2.9(3) . . . . ?
C4B N5B Ni1B N10B -179.7(3) . . . . ?
C7B C8B C9B C25B -121.6(4) . . . . ?
C7B C8B C9B N10B 62.4(5) . . . . ?
C8B C8A C9A C25A 109.5(4) . . . . ?
C8B C8A C9A N10A -66.2(5) . . . . ?
C8B C7B N6B N5B 8.0(7) . . . . ?
C8B C9B C25B C26B -120.9(4) . . . . ?
C8B C9B C25B C30B 52.8(5) . . . . ?
C8B C9B N10B N11B 175.2(3) . . . . ?
C8B C9B N10B Ni1B 1.7(5) . . . . ?
C9B C25B C26B C27B 174.5(4) . . . . ?
C9B C25B C30B C29B -175.5(5) . . . . ?
C9B N10B N11B C12B -161.8(3) . . . . ?
C9B N10B Ni1B N5B -25.0(3) . . . . ?
C9B N10B Ni1B N13B 161.0(3) . . . . ?
C12B N13B N14B C15B 178.9(3) . . . . ?
C12B N13B Ni1B N2B -174.2(3) . . . . ?
C12B N13B Ni1B N10B 9.0(3) . . . . ?
C15B C1B C18B C23B -107.5(13) . . . . ?
C15B C1B C18B C19B 64.7(16) . . . . ?
C15B C1B N2B N3B -178.5(3) . . . . ?
C15B C1B N2B Ni1B 3.4(5) . . . . ?
C15B C1B C18C C23C -65.9(6) . . . . ?
C15B C1B C18C C19C 113.8(5) . . . . ?
C15B C31C C36C C35D 176.9(4) . . . . ?
C15B C31C C32D C33D -177.0(4) . . . . ?
C23B C22B C21B C20B 0.0 . . . . ?
C22B C23B C18B C1B 172.1(14) . . . . ?
C22B C23B C18B C19B 0.0 . . . . ?
C22B C21B C20B C19B 0.0 . . . . ?
C21B C20B C19B C18B 0.0 . . . . ?
C20B C19B C18B C1B -172.2(14) . . . . ?
C20B C19B C18B C23B 0.0 . . . . ?
C18B C1B C15B N14B -173.2(7) . . . . ?
C18B C1B C15B C31C 7.0(8) . . . . ?
C18B C1B N2B N3B -0.6(7) . . . . ?
C18B C1B N2B Ni1B -178.8(6) . . . . ?
C18B C23B C22B C21B 0.0 . . . . ?
C24B C7B C8B C8A -124.2(4) . . . . ?
C24B C7B C8B C9B 105.5(5) . . . . ?
C24B C7B N6B N5B -173.4(4) . . . . ?
C25B C9B N10B N11B -0.4(5) . . . . ?
C25B C9B N10B Ni1B -173.9(3) . . . . ?
C25B C26B C27B N28B 0.8(8) . . . . ?
C26B C25B C30B C29B -1.5(8) . . . . ?
C26B C27B N28B C29B -1.3(8) . . . . ?
C30B C25B C26B C27B 0.7(7) . . . . ?
C30B C29B N28B C27B 0.4(9) . . . . ?
N2B C1B C15B N14B 4.3(6) . . . . ?
N2B C1B C15B C31C -175.4(3) . . . . ?
N2B C1B C18B C23B 74.7(13) . . . . ?
N2B C1B C18B C19B -113.0(14) . . . . ?
N2B C1B C18C C23C 112.8(5) . . . . ?
N2B C1B C18C C19C -67.6(6) . . . . ?
N3B C4B N5B N6B -170.6(3) . . . . ?
N3B C4B N5B Ni1B -6.5(5) . . . . ?
N3B C4B S1B C16B -3.8(4) . . . . ?
N3B N2B Ni1B N5B 0.7(2) . . . . ?
N3B N2B Ni1B N13B 174.5(2) . . . . ?
N5B C4B N3B N2B 6.8(5) . . . . ?
N5B C4B S1B C16B 175.6(4) . . . . ?
N6B C7B C8B C8A 54.4(6) . . . . ?
N6B C7B C8B C9B -75.9(6) . . . . ?
N6B N5B Ni1B N2B 163.4(3) . . . . ?
N6B N5B Ni1B N10B -19.2(3) . . . . ?
N10B C9B C25B C26B 54.9(6) . . . . ?
N10B C9B C25B C30B -131.3(5) . . . . ?
N11B C12B N13B N14B 174.5(3) . . . . ?
N11B C12B N13B Ni1B -4.1(4) . . . . ?
N11B C12B S2B C17B 7.4(4) . . . . ?
N11B N10B Ni1B N5B 161.6(2) . . . . ?
N11B N10B Ni1B N13B -12.5(2) . . . . ?
N13B C12B N11B N10B -5.8(5) . . . . ?
N13B C12B S2B C17B -174.1(3) . . . . ?
N14B C15B C31C C36B -50.5(5) . . . . ?
N14B C15B C31C C32C 119.8(7) . . . . ?
N14B C15B C31C C36C -132.8(10) . . . . ?
N14B C15B C31C C32D 44.1(10) . . . . ?
N14B N13B Ni1B N2B 7.5(3) . . . . ?
N14B N13B Ni1B N10B -169.3(3) . . . . ?
N28B C29B C30B C25B 1.0(9) . . . . ?
Ni1B N2B N3B C4B -3.8(4) . . . . ?
Ni1B N5B N6B C7B 42.8(6) . . . . ?
Ni1B N10B N11B C12B 12.9(3) . . . . ?
Ni1B N13B N14B C15B -2.8(5) . . . . ?
S1B C4B N3B N2B -173.8(2) . . . . ?
S1B C4B N5B N6B 10.0(5) . . . . ?
S1B C4B N5B Ni1B 174.1(2) . . . . ?
S2B C12B N11B N10B 172.7(3) . . . . ?
S2B C12B N13B N14B -4.0(4) . . . . ?
S2B C12B N13B Ni1B 177.33(19) . . . . ?
C23C C22C C21C C20C 0.0 . . . . ?
C22C C23C C18C C1B 179.7(5) . . . . ?
C22C C23C C18C C19C 0.0 . . . . ?
C22C C21C C20C C19C 0.0 . . . . ?
C21C C20C C19C C18C 0.0 . . . . ?
C20C C19C C18C C1B -179.7(5) . . . . ?
C20C C19C C18C C23C 0.0 . . . . ?
C18C C1B C15B N14B -177.0(4) . . . . ?
C18C C1B C15B C31C 3.3(5) . . . . ?
C18C C1B N2B N3B 2.9(5) . . . . ?
C18C C1B N2B Ni1B -175.2(3) . . . . ?
C18C C23C C22C C21C 0.0 . . . . ?
C33C C32C C31C C15B 179.8(8) . . . . ?
C33C C32C C31C C36B -9.9(12) . . . . ?
C33C C34C C35C C36B -6.9(11) . . . . ?
C32C C33C C34C C35C 4.3(14) . . . . ?
C31C C15B N14B N13B 175.0(3) . . . . ?
C31C C36B C35C C34C 1.4(10) . . . . ?
C31C C36C C35D C34C 0.0 . . . . ?
C36C C31C C32D C33D 0.0 . . . . ?
C36C C35D C34C C33D 0.0 . . . . ?
C35D C34C C33D C32D 0.0 . . . . ?
C34C C33C C32C C31C 4.7(16) . . . . ?
C34C C33D C32D C31C 0.0 . . . . ?
C32D C31C C36C C35D 0.0 . . . . ?
C35C C36B C31C C15B 178.0(5) . . . . ?
C35C C36B C31C C32C 6.7(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 888 electrons were 
found in a volume of 4428Å³ in 2 voids per unit cell. 
This is consistent with the presence of 2[CH4O], 2[H2O] per Formula Unit 
which account for 896 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.125 11.3 3.5 ?
2 0.000 0.750 0.875 11.3 3.5 ?
3 0.250 0.000 -0.870 1096.2 217.9 '4 ethanol,12 water'
4 0.250 0.500 -0.584 1096.2 217.9 '4 ethanol,12 water'
5 0.500 0.250 0.375 11.3 3.5 ?
6 0.500 0.750 0.625 11.3 3.5 ?
7 0.750 0.000 -0.084 1096.2 217.9 '4 ethanol,12 water'
8 0.750 0.500 -0.370 1096.2 217.9 '4 ethanol,12 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_mo_ad190_k2_4_p-1
_database_code_depnum_ccdc_archive 'CCDC 2031500'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Institute of Macromolecular Chemistry, Iasi, Romania
Romania
;
_audit_update_record             
;
2022-02-09 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C56 H50 N16 Ni2 S4'
_chemical_formula_sum            'C58 H52 Cl6 N16 Ni2 S4'
_chemical_formula_weight         1431.51
_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'
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                   11.3032(11)
_cell_length_b                   15.1971(8)
_cell_length_c                   19.9582(12)
_cell_angle_alpha                92.547(2)
_cell_angle_beta                 105.088(3)
_cell_angle_gamma                108.429(3)
_cell_volume                     3110.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9225
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.028
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.9107.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.08
_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  0.0568
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            175196
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.089
_diffrn_reflns_theta_min         1.896
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14962
_reflns_number_total             18233
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.267
_refine_diff_density_min         -2.276
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         18233
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+6.3035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2B-C1 \\sim Cl2A-C1
 with sigma of 0.01
 Cl4B-C2 \\sim Cl4A-C2
 with sigma of 0.01
 Cl1A-C1 \\sim Cl1B-C1
 with sigma of 0.01
 Cl6B-C2 \\sim Cl6A-C2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(Cl6B) = Uiso(Cl6A)
Uiso(Cl2A) = Uiso(Cl2B)
Uiso(Cl4B) = Uiso(Cl4A)
Uiso(Cl1A) = Uiso(Cl1B)
4. Others
 Sof(H1B)=Sof(Cl2B)=Sof(Cl1A)=1-FVAR(1)
 Sof(H1A)=Sof(Cl1B)=Sof(Cl2A)=FVAR(1)
 Sof(H2A)=Sof(Cl4B)=Sof(Cl6A)=1-FVAR(2)
 Sof(H2B)=Sof(Cl6B)=Sof(Cl4A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1(H1A), C1(H1B), C8A(H8A), C8B(H8B), C2(H2A), C2(H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C19A(H19A), C19B(H19B), C20A(H20A), C20B(H20B), C21A(H21A), C21B(H21B),
 C22A(H22A), C22B(H22B), C23A(H23A), C23B(H23B), C26A(H26A), C26B(H26B),
 C27A(H27A), C27B(H27B), C28A(H28A), C28B(H28B), C29A(H29A), C29B(H29B),
 C30A(H30A), C30B(H30B), C32A(H32A), C32B(H32B), C33A(H33A), C33B(H33B),
 C34A(H34A), C34B(H34B), C35A(H35A), C35B(H35B), C36A(H36A), C36B(H36B)
5.c Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F), C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F)
;
_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
C1 C 0.2410(3) 0.27083(18) 0.82500(14) 0.0290(5) Uani 1 1 d D . . . .
H1A H 0.254477 0.226480 0.791591 0.035 Uiso 0.562(2) 1 calc R U P A 1
H1B H 0.258274 0.219951 0.799850 0.035 Uiso 0.438(2) 1 calc R U P A 2
Cl1B Cl 0.10719(16) 0.30405(10) 0.78043(8) 0.0390(2) Uiso 0.562(2) 1 d D . P A
1
Cl2B Cl 0.1686(2) 0.22633(14) 0.88569(10) 0.0370(2) Uiso 0.438(2) 1 d D . P A 2
Cl3 Cl 0.38759(7) 0.36485(5) 0.85907(4) 0.03642(15) Uani 1 1 d . . . . .
C1A C 0.47956(19) 0.31086(14) 0.22287(10) 0.0122(3) Uani 1 1 d . . . . .
C1B C 0.56393(19) 0.21310(14) 0.78902(10) 0.0134(3) Uani 1 1 d . . . . .
C4A C 0.22574(18) 0.20684(14) 0.28783(10) 0.0121(3) Uani 1 1 d . . . . .
C4B C 0.28461(19) 0.19193(14) 0.66027(10) 0.0135(4) Uani 1 1 d . . . . .
C7A C 0.27401(18) 0.11293(13) 0.44216(10) 0.0109(3) Uani 1 1 d . . . . .
C7B C 0.29157(18) 0.29553(13) 0.51100(10) 0.0126(3) Uani 1 1 d . . . . .
C8A C 0.40219(18) 0.17934(13) 0.49095(10) 0.0101(3) Uani 1 1 d . . . . .
H8A H 0.399417 0.166059 0.539253 0.012 Uiso 1 1 calc R U . . .
C8B C 0.40640(18) 0.28374(13) 0.48929(10) 0.0108(3) Uani 1 1 d . . . . .
H8B H 0.389433 0.292862 0.438803 0.013 Uiso 1 1 calc R U . . .
C9A C 0.52358(18) 0.16275(13) 0.48278(10) 0.0109(3) Uani 1 1 d . . . . .
C9B C 0.53946(18) 0.35515(13) 0.52622(10) 0.0115(3) Uani 1 1 d . . . . .
C12A C 0.70117(18) 0.18909(14) 0.36843(10) 0.0132(3) Uani 1 1 d . . . . .
C12B C 0.76374(19) 0.41784(14) 0.68405(11) 0.0141(4) Uani 1 1 d . . . . .
C15A C 0.60861(19) 0.30713(14) 0.22784(10) 0.0125(3) Uani 1 1 d . . . . .
C15B C 0.70222(19) 0.26859(14) 0.80939(10) 0.0138(4) Uani 1 1 d . . . . .
C16A C 0.0114(2) 0.23252(19) 0.19976(12) 0.0246(5) Uani 1 1 d . . . . .
H16A H 0.014503 0.197943 0.157994 0.037 Uiso 1 1 calc R U . . .
H16B H 0.071707 0.297001 0.206854 0.037 Uiso 1 1 calc R U . . .
H16C H -0.077335 0.233047 0.193428 0.037 Uiso 1 1 calc R U . . .
C16B C 0.0862(2) 0.06424(17) 0.69806(12) 0.0246(5) Uani 1 1 d . . . . .
H16D H -0.002718 0.019167 0.681715 0.037 Uiso 1 1 calc R U . . .
H16E H 0.097885 0.101041 0.742355 0.037 Uiso 1 1 calc R U . . .
H16F H 0.148533 0.030553 0.705266 0.037 Uiso 1 1 calc R U . . .
C17A C 0.9077(2) 0.12983(18) 0.42019(13) 0.0229(5) Uani 1 1 d . . . . .
H17A H 0.846892 0.065755 0.414651 0.034 Uiso 1 1 calc R U . . .
H17B H 0.917676 0.163236 0.465571 0.034 Uiso 1 1 calc R U . . .
H17C H 0.992542 0.127999 0.418062 0.034 Uiso 1 1 calc R U . . .
C17B C 0.9687(2) 0.56726(17) 0.67671(12) 0.0235(5) Uani 1 1 d . . . . .
H17D H 0.952378 0.534957 0.629896 0.035 Uiso 1 1 calc R U . . .
H17E H 1.061404 0.604362 0.695503 0.035 Uiso 1 1 calc R U . . .
H17F H 0.916950 0.608735 0.673706 0.035 Uiso 1 1 calc R U . . .
C18A C 0.42105(18) 0.36369(14) 0.17028(10) 0.0133(4) Uani 1 1 d . . . . .
C18B C 0.5075(2) 0.14913(15) 0.83607(11) 0.0175(4) Uani 1 1 d . . . . .
C19A C 0.3794(2) 0.43370(15) 0.19377(11) 0.0176(4) Uani 1 1 d . . . . .
H19A H 0.384281 0.444140 0.241849 0.021 Uiso 1 1 calc R U . . .
C19B C 0.4357(2) 0.05506(16) 0.81038(14) 0.0247(5) Uani 1 1 d . . . . .
H19B H 0.425780 0.031340 0.763655 0.030 Uiso 1 1 calc R U . . .
C20A C 0.3311(2) 0.48798(16) 0.14735(13) 0.0239(5) Uani 1 1 d . . . . .
H20A H 0.303378 0.535515 0.163722 0.029 Uiso 1 1 calc R U . . .
C20B C 0.3786(3) -0.0040(2) 0.85303(17) 0.0366(7) Uani 1 1 d . . . . .
H20B H 0.329284 -0.067794 0.835233 0.044 Uiso 1 1 calc R U . . .
C21A C 0.3233(2) 0.47281(17) 0.07709(13) 0.0251(5) Uani 1 1 d . . . . .
H21A H 0.292661 0.511209 0.045599 0.030 Uiso 1 1 calc R U . . .
C21B C 0.3934(3) 0.0300(2) 0.92147(18) 0.0434(8) Uani 1 1 d . . . . .
H21B H 0.354490 -0.010537 0.950520 0.052 Uiso 1 1 calc R U . . .
C22A C 0.3602(2) 0.40165(18) 0.05269(12) 0.0245(5) Uani 1 1 d . . . . .
H22A H 0.352268 0.390203 0.004266 0.029 Uiso 1 1 calc R U . . .
C22B C 0.4647(3) 0.1230(2) 0.94735(15) 0.0369(7) Uani 1 1 d . . . . .
H22B H 0.474926 0.146153 0.994263 0.044 Uiso 1 1 calc R U . . .
C23A C 0.4089(2) 0.34682(16) 0.09907(11) 0.0178(4) Uani 1 1 d . . . . .
H23A H 0.433770 0.297995 0.082168 0.021 Uiso 1 1 calc R U . . .
C23B C 0.5217(2) 0.18298(19) 0.90501(12) 0.0241(5) Uani 1 1 d . . . . .
H23B H 0.570294 0.246870 0.922999 0.029 Uiso 1 1 calc R U . . .
C24A C 0.19674(19) 0.03740(14) 0.47514(10) 0.0148(4) Uani 1 1 d . . . . .
H24A H 0.111477 0.003828 0.441576 0.022 Uiso 1 1 calc R U . . .
H24B H 0.184709 0.065473 0.516931 0.022 Uiso 1 1 calc R U . . .
H24C H 0.243499 -0.006486 0.488463 0.022 Uiso 1 1 calc R U . . .
C24B C 0.2029(2) 0.33247(15) 0.45956(11) 0.0163(4) Uani 1 1 d . . . . .
H24D H 0.170649 0.292614 0.414158 0.024 Uiso 1 1 calc R U . . .
H24E H 0.250919 0.396564 0.454176 0.024 Uiso 1 1 calc R U . . .
H24F H 0.129107 0.332385 0.476694 0.024 Uiso 1 1 calc R U . . .
C25A C 0.60717(19) 0.14211(14) 0.54713(10) 0.0126(3) Uani 1 1 d . . . . .
C25B C 0.61288(19) 0.40706(13) 0.47948(10) 0.0134(4) Uani 1 1 d . . . . .
C26A C 0.7405(2) 0.19256(15) 0.57310(11) 0.0175(4) Uani 1 1 d . . . . .
H26A H 0.782052 0.236070 0.546578 0.021 Uiso 1 1 calc R U . . .
C26B C 0.7397(2) 0.40887(15) 0.48426(11) 0.0180(4) Uani 1 1 d . . . . .
H26B H 0.783080 0.381616 0.520366 0.022 Uiso 1 1 calc R U . . .
C27A C 0.8127(2) 0.17954(18) 0.63749(12) 0.0238(5) Uani 1 1 d . . . . .
H27A H 0.902514 0.215803 0.655452 0.029 Uiso 1 1 calc R U . . .
C27B C 0.8019(2) 0.45032(17) 0.43646(13) 0.0249(5) Uani 1 1 d . . . . .
H27B H 0.886400 0.449152 0.438838 0.030 Uiso 1 1 calc R U . . .
C28A C 0.7539(2) 0.11368(19) 0.67571(12) 0.0258(5) Uani 1 1 d . . . . .
H28A H 0.803540 0.104832 0.719610 0.031 Uiso 1 1 calc R U . . .
C28B C 0.7411(3) 0.49361(17) 0.38504(12) 0.0272(5) Uani 1 1 d . . . . .
H28B H 0.784704 0.523021 0.352987 0.033 Uiso 1 1 calc R U . . .
C29A C 0.6230(2) 0.06111(17) 0.64950(12) 0.0226(4) Uani 1 1 d . . . . .
H29A H 0.583346 0.014687 0.674775 0.027 Uiso 1 1 calc R U . . .
C29B C 0.6163(2) 0.49369(16) 0.38071(12) 0.0235(5) Uani 1 1 d . . . . .
H29B H 0.575498 0.524513 0.346366 0.028 Uiso 1 1 calc R U . . .
C30A C 0.5489(2) 0.07603(15) 0.58602(11) 0.0167(4) Uani 1 1 d . . . . .
H30A H 0.458412 0.041154 0.569131 0.020 Uiso 1 1 calc R U . . .
C30B C 0.5511(2) 0.44869(14) 0.42662(11) 0.0175(4) Uani 1 1 d . . . . .
H30B H 0.464271 0.446251 0.422010 0.021 Uiso 1 1 calc R U . . .
C31A C 0.67709(18) 0.34442(14) 0.17492(10) 0.0132(4) Uani 1 1 d . . . . .
C31B C 0.79678(19) 0.26351(15) 0.87617(10) 0.0143(4) Uani 1 1 d . . . . .
C32A C 0.7241(2) 0.43990(15) 0.17122(11) 0.0176(4) Uani 1 1 d . . . . .
H32A H 0.709895 0.483103 0.201433 0.021 Uiso 1 1 calc R U . . .
C32B C 0.7993(2) 0.17916(15) 0.90050(12) 0.0186(4) Uani 1 1 d . . . . .
H32B H 0.735253 0.121761 0.876050 0.022 Uiso 1 1 calc R U . . .
C33A C 0.7923(2) 0.47207(16) 0.12288(12) 0.0211(4) Uani 1 1 d . . . . .
H33A H 0.824838 0.537281 0.120501 0.025 Uiso 1 1 calc R U . . .
C33B C 0.8958(2) 0.17888(17) 0.96064(12) 0.0217(4) Uani 1 1 d . . . . .
H33B H 0.896632 0.121218 0.976917 0.026 Uiso 1 1 calc R U . . .
C34A C 0.8128(2) 0.40939(17) 0.07848(12) 0.0213(4) Uani 1 1 d . . . . .
H34A H 0.860035 0.431755 0.046116 0.026 Uiso 1 1 calc R U . . .
C34B C 0.9901(2) 0.26182(17) 0.99669(11) 0.0216(4) Uani 1 1 d . . . . .
H34B H 1.055355 0.261085 1.037550 0.026 Uiso 1 1 calc R U . . .
C35A C 0.7644(2) 0.31406(17) 0.08115(12) 0.0223(4) Uani 1 1 d . . . . .
H35A H 0.777159 0.270935 0.050164 0.027 Uiso 1 1 calc R U . . .
C35B C 0.9890(2) 0.34604(16) 0.97301(11) 0.0197(4) Uani 1 1 d . . . . .
H35B H 1.053967 0.403062 0.997503 0.024 Uiso 1 1 calc R U . . .
C36A C 0.6971(2) 0.28186(15) 0.12952(11) 0.0186(4) Uani 1 1 d . . . . .
H36A H 0.664374 0.216569 0.131573 0.022 Uiso 1 1 calc R U . . .
C36B C 0.8925(2) 0.34720(15) 0.91325(11) 0.0169(4) Uani 1 1 d . . . . .
H36B H 0.891666 0.405191 0.897582 0.020 Uiso 1 1 calc R U . . .
N2A N 0.41187(15) 0.26634(12) 0.26359(9) 0.0116(3) Uani 1 1 d . . . . .
N2B N 0.48401(16) 0.22144(12) 0.72983(9) 0.0126(3) Uani 1 1 d . . . . .
N3A N 0.28036(16) 0.25702(12) 0.24495(9) 0.0131(3) Uani 1 1 d . . . . .
N3B N 0.35184(16) 0.17295(12) 0.71880(9) 0.0141(3) Uani 1 1 d . . . . .
N5A N 0.29748(15) 0.18007(12) 0.34317(8) 0.0116(3) Uani 1 1 d . . . . .
N5B N 0.34466(16) 0.24690(12) 0.61911(9) 0.0124(3) Uani 1 1 d . . . . .
N6A N 0.22327(15) 0.11663(12) 0.37704(9) 0.0115(3) Uani 1 1 d . . . . .
N6B N 0.25963(16) 0.27315(12) 0.56675(9) 0.0133(3) Uani 1 1 d . . . . .
N10A N 0.55122(15) 0.17064(11) 0.42365(8) 0.0107(3) Uani 1 1 d . . . . .
N10B N 0.58611(16) 0.36559(11) 0.59386(9) 0.0123(3) Uani 1 1 d . . . . .
N11A N 0.66741(16) 0.15480(12) 0.42187(9) 0.0130(3) Uani 1 1 d . . . . .
N11B N 0.71175(16) 0.43440(12) 0.62172(9) 0.0147(3) Uani 1 1 d . . . . .
N13A N 0.62389(16) 0.22836(12) 0.32346(9) 0.0129(3) Uani 1 1 d . . . . .
N13B N 0.69253(16) 0.34638(12) 0.71306(9) 0.0137(3) Uani 1 1 d . . . . .
N14A N 0.67320(16) 0.26629(12) 0.27310(9) 0.0139(3) Uani 1 1 d . . . . .
N14B N 0.75965(16) 0.33138(12) 0.77422(9) 0.0139(3) Uani 1 1 d . . . . .
Ni1A Ni 0.47007(2) 0.21235(2) 0.34106(2) 0.00987(5) Uani 1 1 d . . . . .
Ni1B Ni 0.52456(2) 0.29347(2) 0.66110(2) 0.01076(6) Uani 1 1 d . . . . .
S1A S 0.05773(5) 0.17653(4) 0.27517(3) 0.01518(10) Uani 1 1 d . . . . .
S1B S 0.11392(5) 0.14171(4) 0.63317(3) 0.01766(10) Uani 1 1 d . . . . .
S2A S 0.84499(5) 0.18969(4) 0.35073(3) 0.01674(10) Uani 1 1 d . . . . .
S2B S 0.92305(5) 0.48206(4) 0.73383(3) 0.01880(10) Uani 1 1 d . . . . .
C2 C 0.2212(2) 0.10025(17) 0.11674(13) 0.0258(5) Uani 1 1 d D . . . .
H2A H 0.234748 0.165427 0.136651 0.031 Uiso 0.395(4) 1 calc R U P B 1
H2B H 0.236095 0.165181 0.137796 0.031 Uiso 0.605(4) 1 calc R U P B 2
Cl4B Cl 0.0844(2) 0.02296(14) 0.13798(13) 0.02942(19) Uiso 0.395(4) 1 d D . P B
1
Cl5 Cl 0.16960(7) 0.09196(5) 0.02502(4) 0.03736(15) Uani 1 1 d . . . . .
Cl6B Cl 0.37383(11) 0.08031(8) 0.13572(10) 0.02496(17) Uiso 0.605(4) 1 d D . P
B 2
Cl1A Cl 0.1400(2) 0.31648(13) 0.76313(11) 0.0390(2) Uiso 0.438(2) 1 d D . P A 2
Cl2A Cl 0.19888(16) 0.20997(11) 0.89592(8) 0.0370(2) Uiso 0.562(2) 1 d D . P A
1
Cl6A Cl 0.36323(17) 0.07547(12) 0.15454(15) 0.02496(17) Uiso 0.395(4) 1 d D . P
B 1
Cl4A Cl 0.11123(16) 0.01939(9) 0.15165(8) 0.02942(19) Uiso 0.605(4) 1 d D . P B
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
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C1 Cl1B 1.776(3) . ?
C1 Cl2B 1.683(3) . ?
C1 Cl3 1.755(3) . ?
C1 Cl1A 1.776(3) . ?
C1 Cl2A 1.810(3) . ?
C1A C15A 1.455(3) . ?
C1A C18A 1.494(3) . ?
C1A N2A 1.322(2) . ?
C1B C15B 1.458(3) . ?
C1B C18B 1.495(3) . ?
C1B N2B 1.326(3) . ?
C4A N3A 1.316(2) . ?
C4A N5A 1.351(2) . ?
C4A S1A 1.7519(19) . ?
C4B N3B 1.316(3) . ?
C4B N5B 1.351(2) . ?
C4B S1B 1.757(2) . ?
C7A C8A 1.523(3) . ?
C7A C24A 1.499(3) . ?
C7A N6A 1.288(2) . ?
C7B C8B 1.529(3) . ?
C7B C24B 1.498(3) . ?
C7B N6B 1.284(3) . ?
C8A H8A 1.0000 . ?
C8A C8B 1.574(3) . ?
C8A C9A 1.518(3) . ?
C8B H8B 1.0000 . ?
C8B C9B 1.517(3) . ?
C9A C25A 1.494(3) . ?
C9A N10A 1.298(2) . ?
C9B C25B 1.495(3) . ?
C9B N10B 1.297(2) . ?
C12A N11A 1.300(3) . ?
C12A N13A 1.376(2) . ?
C12A S2A 1.7485(19) . ?
C12B N11B 1.303(3) . ?
C12B N13B 1.381(2) . ?
C12B S2B 1.747(2) . ?
C15A C31A 1.496(3) . ?
C15A N14A 1.314(3) . ?
C15B C31B 1.498(3) . ?
C15B N14B 1.315(3) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16A S1A 1.803(2) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C16B S1B 1.810(2) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17A S2A 1.806(2) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C17B S2B 1.805(2) . ?
C18A C19A 1.400(3) . ?
C18A C23A 1.396(3) . ?
C18B C19B 1.396(3) . ?
C18B C23B 1.398(3) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.388(3) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.390(3) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.386(4) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.387(5) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.387(4) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.383(5) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.395(3) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.393(3) . ?
C23A H23A 0.9500 . ?
C23B H23B 0.9500 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25A C26A 1.398(3) . ?
C25A C30A 1.401(3) . ?
C25B C26B 1.403(3) . ?
C25B C30B 1.399(3) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.391(3) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.387(3) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.391(4) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.392(4) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.384(4) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.391(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.397(3) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.393(3) . ?
C30A H30A 0.9500 . ?
C30B H30B 0.9500 . ?
C31A C32A 1.391(3) . ?
C31A C36A 1.393(3) . ?
C31B C32B 1.397(3) . ?
C31B C36B 1.402(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.398(3) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.397(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.384(3) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.383(3) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.386(3) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.387(3) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.393(3) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.396(3) . ?
C36A H36A 0.9500 . ?
C36B H36B 0.9500 . ?
N2A N3A 1.394(2) . ?
N2A Ni1A 1.8495(16) . ?
N2B N3B 1.393(2) . ?
N2B Ni1B 1.8531(17) . ?
N5A N6A 1.390(2) . ?
N5A Ni1A 1.8675(16) . ?
N5B N6B 1.390(2) . ?
N5B Ni1B 1.8677(16) . ?
N10A N11A 1.417(2) . ?
N10A Ni1A 1.9064(16) . ?
N10B N11B 1.420(2) . ?
N10B Ni1B 1.9028(17) . ?
N13A N14A 1.339(2) . ?
N13A Ni1A 1.8064(16) . ?
N13B N14B 1.330(2) . ?
N13B Ni1B 1.8062(17) . ?
C2 H2A 1.0000 . ?
C2 H2B 1.0000 . ?
C2 Cl4B 1.785(3) . ?
C2 Cl5 1.756(3) . ?
C2 Cl6B 1.792(3) . ?
C2 Cl6A 1.751(3) . ?
C2 Cl4A 1.761(3) . ?

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
Cl1B C1 H1A 108.5 . . ?
Cl1B C1 Cl2A 108.00(15) . . ?
Cl2B C1 H1B 108.9 . . ?
Cl2B C1 Cl3 114.16(16) . . ?
Cl2B C1 Cl1A 111.01(17) . . ?
Cl3 C1 H1A 108.5 . . ?
Cl3 C1 H1B 108.9 . . ?
Cl3 C1 Cl1B 114.21(15) . . ?
Cl3 C1 Cl1A 104.80(15) . . ?
Cl3 C1 Cl2A 109.05(15) . . ?
Cl1A C1 H1B 108.9 . . ?
Cl2A C1 H1A 108.5 . . ?
C15A C1A C18A 119.98(16) . . ?
N2A C1A C15A 120.71(17) . . ?
N2A C1A C18A 119.31(17) . . ?
C15B C1B C18B 120.84(17) . . ?
N2B C1B C15B 120.78(17) . . ?
N2B C1B C18B 118.31(18) . . ?
N3A C4A N5A 121.20(17) . . ?
N3A C4A S1A 119.96(14) . . ?
N5A C4A S1A 118.81(14) . . ?
N3B C4B N5B 121.21(17) . . ?
N3B C4B S1B 119.66(15) . . ?
N5B C4B S1B 119.09(15) . . ?
C24A C7A C8A 115.57(16) . . ?
N6A C7A C8A 127.38(17) . . ?
N6A C7A C24A 117.00(17) . . ?
C24B C7B C8B 116.09(17) . . ?
N6B C7B C8B 127.12(17) . . ?
N6B C7B C24B 116.70(17) . . ?
C7A C8A H8A 105.3 . . ?
C7A C8A C8B 110.23(15) . . ?
C8B C8A H8A 105.3 . . ?
C9A C8A C7A 115.20(15) . . ?
C9A C8A H8A 105.3 . . ?
C9A C8A C8B 114.44(15) . . ?
C7B C8B C8A 109.66(15) . . ?
C7B C8B H8B 105.5 . . ?
C8A C8B H8B 105.5 . . ?
C9B C8B C7B 116.24(16) . . ?
C9B C8B C8A 113.48(15) . . ?
C9B C8B H8B 105.5 . . ?
C25A C9A C8A 115.35(16) . . ?
N10A C9A C8A 120.03(16) . . ?
N10A C9A C25A 124.55(17) . . ?
C25B C9B C8B 115.65(16) . . ?
N10B C9B C8B 120.66(17) . . ?
N10B C9B C25B 123.62(17) . . ?
N11A C12A N13A 120.29(17) . . ?
N11A C12A S2A 122.69(15) . . ?
N13A C12A S2A 117.01(14) . . ?
N11B C12B N13B 119.89(18) . . ?
N11B C12B S2B 122.78(15) . . ?
N13B C12B S2B 117.32(15) . . ?
C1A C15A C31A 120.99(17) . . ?
N14A C15A C1A 126.28(17) . . ?
N14A C15A C31A 112.52(16) . . ?
C1B C15B C31B 123.22(17) . . ?
N14B C15B C1B 125.58(18) . . ?
N14B C15B C31B 111.15(17) . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
S1A C16A H16A 109.5 . . ?
S1A C16A H16B 109.5 . . ?
S1A C16A H16C 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
S1B C16B H16D 109.5 . . ?
S1B C16B H16E 109.5 . . ?
S1B C16B H16F 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
S2A C17A H17A 109.5 . . ?
S2A C17A H17B 109.5 . . ?
S2A C17A H17C 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
S2B C17B H17D 109.5 . . ?
S2B C17B H17E 109.5 . . ?
S2B C17B H17F 109.5 . . ?
C19A C18A C1A 118.57(18) . . ?
C23A C18A C1A 122.30(18) . . ?
C23A C18A C19A 119.12(19) . . ?
C19B C18B C1B 119.9(2) . . ?
C19B C18B C23B 119.3(2) . . ?
C23B C18B C1B 120.8(2) . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A C18A 120.5(2) . . ?
C20A C19A H19A 119.7 . . ?
C18B C19B H19B 119.9 . . ?
C20B C19B C18B 120.1(3) . . ?
C20B C19B H19B 119.9 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0(2) . . ?
C21A C20A H20A 120.0 . . ?
C19B C20B H20B 119.9 . . ?
C21B C20B C19B 120.3(3) . . ?
C21B C20B H20B 119.9 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.1(2) . . ?
C22A C21A H21A 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 119.9(2) . . ?
C22B C21B H21B 120.0 . . ?
C21A C22A H22A 119.9 . . ?
C21A C22A C23A 120.2(2) . . ?
C23A C22A H22A 119.9 . . ?
C21B C22B H22B 119.8 . . ?
C21B C22B C23B 120.4(3) . . ?
C23B C22B H22B 119.8 . . ?
C18A C23A H23A 120.0 . . ?
C22A C23A C18A 120.0(2) . . ?
C22A C23A H23A 120.0 . . ?
C18B C23B H23B 120.0 . . ?
C22B C23B C18B 120.0(3) . . ?
C22B C23B H23B 120.0 . . ?
C7A C24A H24A 109.5 . . ?
C7A C24A H24B 109.5 . . ?
C7A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C7B C24B H24D 109.5 . . ?
C7B C24B H24E 109.5 . . ?
C7B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26A C25A C9A 121.83(18) . . ?
C26A C25A C30A 118.72(18) . . ?
C30A C25A C9A 119.22(17) . . ?
C26B C25B C9B 121.07(18) . . ?
C30B C25B C9B 119.61(18) . . ?
C30B C25B C26B 119.15(19) . . ?
C25A C26A H26A 119.7 . . ?
C27A C26A C25A 120.5(2) . . ?
C27A C26A H26A 119.7 . . ?
C25B C26B H26B 119.9 . . ?
C27B C26B C25B 120.2(2) . . ?
C27B C26B H26B 119.9 . . ?
C26A C27A H27A 119.8 . . ?
C26A C27A C28A 120.3(2) . . ?
C28A C27A H27A 119.8 . . ?
C26B C27B H27B 119.8 . . ?
C26B C27B C28B 120.3(2) . . ?
C28B C27B H27B 119.8 . . ?
C27A C28A H28A 120.1 . . ?
C29A C28A C27A 119.7(2) . . ?
C29A C28A H28A 120.1 . . ?
C27B C28B H28B 120.1 . . ?
C29B C28B C27B 119.8(2) . . ?
C29B C28B H28B 120.1 . . ?
C28A C29A H29A 119.9 . . ?
C28A C29A C30A 120.3(2) . . ?
C30A C29A H29A 119.9 . . ?
C28B C29B H29B 119.9 . . ?
C28B C29B C30B 120.1(2) . . ?
C30B C29B H29B 119.9 . . ?
C25A C30A H30A 119.8 . . ?
C29A C30A C25A 120.4(2) . . ?
C29A C30A H30A 119.8 . . ?
C25B C30B H30B 119.9 . . ?
C29B C30B C25B 120.3(2) . . ?
C29B C30B H30B 119.9 . . ?
C32A C31A C15A 121.67(18) . . ?
C32A C31A C36A 119.39(18) . . ?
C36A C31A C15A 118.92(18) . . ?
C32B C31B C15B 123.12(19) . . ?
C32B C31B C36B 118.71(19) . . ?
C36B C31B C15B 118.03(18) . . ?
C31A C32A H32A 120.1 . . ?
C31A C32A C33A 119.8(2) . . ?
C33A C32A H32A 120.1 . . ?
C31B C32B H32B 119.9 . . ?
C31B C32B C33B 120.3(2) . . ?
C33B C32B H32B 119.9 . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A C32A 120.4(2) . . ?
C34A C33A H33A 119.8 . . ?
C32B C33B H33B 119.7 . . ?
C34B C33B C32B 120.6(2) . . ?
C34B C33B H33B 119.7 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120.1(2) . . ?
C35A C34A H34A 119.9 . . ?
C33B C34B H34B 120.1 . . ?
C35B C34B C33B 119.8(2) . . ?
C35B C34B H34B 120.1 . . ?
C34A C35A H35A 120.2 . . ?
C34A C35A C36A 119.6(2) . . ?
C36A C35A H35A 120.2 . . ?
C34B C35B H35B 119.9 . . ?
C34B C35B C36B 120.1(2) . . ?
C36B C35B H35B 119.9 . . ?
C31A C36A H36A 119.7 . . ?
C35A C36A C31A 120.7(2) . . ?
C35A C36A H36A 119.7 . . ?
C31B C36B H36B 119.7 . . ?
C35B C36B C31B 120.5(2) . . ?
C35B C36B H36B 119.7 . . ?
C1A N2A N3A 116.17(16) . . ?
C1A N2A Ni1A 127.69(13) . . ?
N3A N2A Ni1A 116.13(12) . . ?
C1B N2B N3B 116.25(16) . . ?
C1B N2B Ni1B 128.31(14) . . ?
N3B N2B Ni1B 115.39(13) . . ?
C4A N3A N2A 108.62(15) . . ?
C4B N3B N2B 109.29(16) . . ?
C4A N5A N6A 113.74(15) . . ?
C4A N5A Ni1A 110.51(12) . . ?
N6A N5A Ni1A 133.37(13) . . ?
C4B N5B N6B 113.21(16) . . ?
C4B N5B Ni1B 110.30(13) . . ?
N6B N5B Ni1B 134.17(13) . . ?
C7A N6A N5A 118.40(16) . . ?
C7B N6B N5B 118.97(16) . . ?
C9A N10A N11A 115.49(16) . . ?
C9A N10A Ni1A 130.31(13) . . ?
N11A N10A Ni1A 113.87(12) . . ?
C9B N10B N11B 114.96(16) . . ?
C9B N10B Ni1B 130.55(14) . . ?
N11B N10B Ni1B 113.94(12) . . ?
C12A N11A N10A 108.48(15) . . ?
C12B N11B N10B 108.44(16) . . ?
C12A N13A Ni1A 113.06(13) . . ?
N14A N13A C12A 114.51(16) . . ?
N14A N13A Ni1A 132.31(13) . . ?
C12B N13B Ni1B 113.23(13) . . ?
N14B N13B C12B 114.17(16) . . ?
N14B N13B Ni1B 132.58(14) . . ?
C15A N14A N13A 119.75(16) . . ?
C15B N14B N13B 120.60(17) . . ?
N2A Ni1A N5A 83.24(7) . . ?
N2A Ni1A N10A 172.32(7) . . ?
N5A Ni1A N10A 102.88(7) . . ?
N13A Ni1A N2A 92.27(7) . . ?
N13A Ni1A N5A 169.01(8) . . ?
N13A Ni1A N10A 82.50(7) . . ?
N2B Ni1B N5B 83.71(7) . . ?
N2B Ni1B N10B 173.11(7) . . ?
N5B Ni1B N10B 102.44(7) . . ?
N13B Ni1B N2B 91.84(7) . . ?
N13B Ni1B N5B 170.96(8) . . ?
N13B Ni1B N10B 82.50(7) . . ?
C4A S1A C16A 101.30(10) . . ?
C4B S1B C16B 101.43(10) . . ?
C12A S2A C17A 100.65(10) . . ?
C12B S2B C17B 100.16(10) . . ?
Cl4B C2 H2A 107.8 . . ?
Cl5 C2 H2A 107.8 . . ?
Cl5 C2 H2B 109.2 . . ?
Cl5 C2 Cl4B 104.21(15) . . ?
Cl5 C2 Cl6B 104.57(14) . . ?
Cl5 C2 Cl4A 113.92(15) . . ?
Cl6B C2 H2B 109.2 . . ?
Cl6A C2 H2A 107.8 . . ?
Cl6A C2 Cl4B 111.29(16) . . ?
Cl6A C2 Cl5 117.56(17) . . ?
Cl4A C2 H2B 109.2 . . ?
Cl4A C2 Cl6B 110.73(14) . . ?

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
C1A C15A C31A C32A 69.7(3) . . . . ?
C1A C15A C31A C36A -112.0(2) . . . . ?
C1A C15A N14A N13A -4.5(3) . . . . ?
C1A C18A C19A C20A 176.46(19) . . . . ?
C1A C18A C23A C22A -176.44(19) . . . . ?
C1A N2A N3A C4A 176.37(17) . . . . ?
C1A N2A Ni1A N5A -179.17(18) . . . . ?
C1A N2A Ni1A N13A -9.24(18) . . . . ?
C1B C15B C31B C32B 44.5(3) . . . . ?
C1B C15B C31B C36B -139.9(2) . . . . ?
C1B C15B N14B N13B -2.9(3) . . . . ?
C1B C18B C19B C20B -177.5(2) . . . . ?
C1B C18B C23B C22B 177.8(2) . . . . ?
C1B N2B N3B C4B 176.57(17) . . . . ?
C1B N2B Ni1B N5B -177.99(18) . . . . ?
C1B N2B Ni1B N13B -5.88(18) . . . . ?
C4A N5A N6A C7A -154.53(18) . . . . ?
C4A N5A Ni1A N2A 3.58(14) . . . . ?
C4A N5A Ni1A N10A 178.87(13) . . . . ?
C4A N5A Ni1A N13A -62.8(4) . . . . ?
C4B N5B N6B C7B -155.64(18) . . . . ?
C4B N5B Ni1B N2B 2.29(14) . . . . ?
C4B N5B Ni1B N10B 179.15(13) . . . . ?
C7A C8A C8B C7B 58.40(19) . . . . ?
C7A C8A C8B C9B -169.77(15) . . . . ?
C7A C8A C9A C25A -121.15(18) . . . . ?
C7A C8A C9A N10A 61.5(2) . . . . ?
C7B C8B C9B C25B -124.32(18) . . . . ?
C7B C8B C9B N10B 58.7(2) . . . . ?
C8A C7A N6A N5A 8.6(3) . . . . ?
C8A C8B C9B C25B 107.15(18) . . . . ?
C8A C8B C9B N10B -69.8(2) . . . . ?
C8A C9A C25A C26A -127.3(2) . . . . ?
C8A C9A C25A C30A 47.1(2) . . . . ?
C8A C9A N10A N11A 179.28(16) . . . . ?
C8A C9A N10A Ni1A 6.4(3) . . . . ?
C8B C7B N6B N5B 9.6(3) . . . . ?
C8B C8A C9A C25A 109.53(18) . . . . ?
C8B C8A C9A N10A -67.8(2) . . . . ?
C8B C9B C25B C26B -125.6(2) . . . . ?
C8B C9B C25B C30B 49.5(2) . . . . ?
C8B C9B N10B N11B 179.71(16) . . . . ?
C8B C9B N10B Ni1B 8.8(3) . . . . ?
C9A C8A C8B C7B -169.85(15) . . . . ?
C9A C8A C8B C9B -38.0(2) . . . . ?
C9A C25A C26A C27A 172.25(19) . . . . ?
C9A C25A C30A C29A -174.57(19) . . . . ?
C9A N10A N11A C12A -162.89(18) . . . . ?
C9B C25B C26B C27B 174.3(2) . . . . ?
C9B C25B C30B C29B -177.15(19) . . . . ?
C9B N10B N11B C12B -159.94(18) . . . . ?
C12A N13A N14A C15A -178.91(18) . . . . ?
C12A N13A Ni1A N2A -175.14(15) . . . . ?
C12A N13A Ni1A N5A -109.5(4) . . . . ?
C12A N13A Ni1A N10A 10.51(14) . . . . ?
C12B N13B N14B C15B 176.56(18) . . . . ?
C12B N13B Ni1B N2B -173.20(15) . . . . ?
C12B N13B Ni1B N10B 10.72(14) . . . . ?
C15A C1A C18A C19A -124.7(2) . . . . ?
C15A C1A C18A C23A 54.1(3) . . . . ?
C15A C1A N2A N3A -166.55(17) . . . . ?
C15A C1A N2A Ni1A 11.8(3) . . . . ?
C15A C31A C32A C33A 177.33(19) . . . . ?
C15A C31A C36A C35A -177.7(2) . . . . ?
C15B C1B C18B C19B -126.5(2) . . . . ?
C15B C1B C18B C23B 55.8(3) . . . . ?
C15B C1B N2B N3B -173.37(17) . . . . ?
C15B C1B N2B Ni1B 3.8(3) . . . . ?
C15B C31B C32B C33B 175.5(2) . . . . ?
C15B C31B C36B C35B -175.30(19) . . . . ?
C18A C1A C15A C31A -8.3(3) . . . . ?
C18A C1A C15A N14A 177.40(19) . . . . ?
C18A C1A N2A N3A 12.1(3) . . . . ?
C18A C1A N2A Ni1A -169.56(14) . . . . ?
C18A C19A C20A C21A 0.3(3) . . . . ?
C18B C1B C15B C31B 2.1(3) . . . . ?
C18B C1B C15B N14B -175.1(2) . . . . ?
C18B C1B N2B N3B 3.5(3) . . . . ?
C18B C1B N2B Ni1B -179.31(14) . . . . ?
C18B C19B C20B C21B -0.5(4) . . . . ?
C19A C18A C23A C22A 2.3(3) . . . . ?
C19A C20A C21A C22A 1.9(4) . . . . ?
C19B C18B C23B C22B 0.1(3) . . . . ?
C19B C20B C21B C22B 0.2(4) . . . . ?
C20A C21A C22A C23A -1.9(4) . . . . ?
C20B C21B C22B C23B 0.2(4) . . . . ?
C21A C22A C23A C18A -0.2(3) . . . . ?
C21B C22B C23B C18B -0.3(4) . . . . ?
C23A C18A C19A C20A -2.3(3) . . . . ?
C23B C18B C19B C20B 0.3(3) . . . . ?
C24A C7A C8A C8B -124.84(17) . . . . ?
C24A C7A C8A C9A 103.81(19) . . . . ?
C24A C7A N6A N5A -174.05(16) . . . . ?
C24B C7B C8B C8A -123.45(18) . . . . ?
C24B C7B C8B C9B 106.2(2) . . . . ?
C24B C7B N6B N5B -174.02(17) . . . . ?
C25A C9A N10A N11A 2.2(3) . . . . ?
C25A C9A N10A Ni1A -170.68(14) . . . . ?
C25A C26A C27A C28A 2.3(3) . . . . ?
C25B C9B N10B N11B 3.0(3) . . . . ?
C25B C9B N10B Ni1B -167.86(14) . . . . ?
C25B C26B C27B C28B 2.5(3) . . . . ?
C26A C25A C30A C29A 0.0(3) . . . . ?
C26A C27A C28A C29A -0.1(4) . . . . ?
C26B C25B C30B C29B -1.9(3) . . . . ?
C26B C27B C28B C29B -1.3(4) . . . . ?
C27A C28A C29A C30A -2.0(3) . . . . ?
C27B C28B C29B C30B -1.5(4) . . . . ?
C28A C29A C30A C25A 2.1(3) . . . . ?
C28B C29B C30B C25B 3.1(3) . . . . ?
C30A C25A C26A C27A -2.2(3) . . . . ?
C30B C25B C26B C27B -0.9(3) . . . . ?
C31A C15A N14A N13A -179.30(17) . . . . ?
C31A C32A C33A C34A 0.3(3) . . . . ?
C31B C15B N14B N13B 179.65(17) . . . . ?
C31B C32B C33B C34B -0.2(3) . . . . ?
C32A C31A C36A C35A 0.6(3) . . . . ?
C32A C33A C34A C35A 0.7(3) . . . . ?
C32B C31B C36B C35B 0.5(3) . . . . ?
C32B C33B C34B C35B 0.0(3) . . . . ?
C33A C34A C35A C36A -1.0(3) . . . . ?
C33B C34B C35B C36B 0.4(3) . . . . ?
C34A C35A C36A C31A 0.4(3) . . . . ?
C34B C35B C36B C31B -0.7(3) . . . . ?
C36A C31A C32A C33A -1.0(3) . . . . ?
C36B C31B C32B C33B 0.0(3) . . . . ?
N2A C1A C15A C31A 170.41(18) . . . . ?
N2A C1A C15A N14A -3.9(3) . . . . ?
N2A C1A C18A C19A 56.6(3) . . . . ?
N2A C1A C18A C23A -124.6(2) . . . . ?
N2B C1B C15B C31B 178.87(18) . . . . ?
N2B C1B C15B N14B 1.7(3) . . . . ?
N2B C1B C18B C19B 56.7(3) . . . . ?
N2B C1B C18B C23B -121.1(2) . . . . ?
N3A C4A N5A N6A -171.26(17) . . . . ?
N3A C4A N5A Ni1A -6.4(2) . . . . ?
N3A C4A S1A C16A -1.1(2) . . . . ?
N3A N2A Ni1A N5A -0.85(14) . . . . ?
N3A N2A Ni1A N13A 169.08(14) . . . . ?
N3B C4B N5B N6B -169.03(18) . . . . ?
N3B C4B N5B Ni1B -3.8(2) . . . . ?
N3B C4B S1B C16B -5.40(19) . . . . ?
N3B N2B Ni1B N5B -0.76(13) . . . . ?
N3B N2B Ni1B N13B 171.35(14) . . . . ?
N5A C4A N3A N2A 5.6(3) . . . . ?
N5A C4A S1A C16A 177.08(17) . . . . ?
N5B C4B N3B N2B 3.2(3) . . . . ?
N5B C4B S1B C16B 172.29(17) . . . . ?
N6A C7A C8A C8B 52.5(2) . . . . ?
N6A C7A C8A C9A -78.9(2) . . . . ?
N6A N5A Ni1A N2A 164.41(19) . . . . ?
N6A N5A Ni1A N10A -20.30(19) . . . . ?
N6A N5A Ni1A N13A 98.0(4) . . . . ?
N6B C7B C8B C8A 53.0(3) . . . . ?
N6B C7B C8B C9B -77.4(3) . . . . ?
N6B N5B Ni1B N2B 163.19(19) . . . . ?
N6B N5B Ni1B N10B -19.96(19) . . . . ?
N10A C9A C25A C26A 49.8(3) . . . . ?
N10A C9A C25A C30A -135.8(2) . . . . ?
N10B C9B C25B C26B 51.2(3) . . . . ?
N10B C9B C25B C30B -133.6(2) . . . . ?
N11A C12A N13A N14A 176.08(18) . . . . ?
N11A C12A N13A Ni1A -7.4(3) . . . . ?
N11A C12A S2A C17A 2.5(2) . . . . ?
N11B C12B N13B N14B 174.67(18) . . . . ?
N11B C12B N13B Ni1B -6.8(3) . . . . ?
N11B C12B S2B C17B 3.4(2) . . . . ?
N13A C12A N11A N10A -2.7(3) . . . . ?
N13A C12A S2A C17A -178.52(17) . . . . ?
N13B C12B N11B N10B -3.9(3) . . . . ?
N13B C12B S2B C17B -177.22(17) . . . . ?
N14A C15A C31A C32A -115.3(2) . . . . ?
N14A C15A C31A C36A 63.0(2) . . . . ?
N14A N13A Ni1A N2A 0.60(19) . . . . ?
N14A N13A Ni1A N5A 66.2(5) . . . . ?
N14A N13A Ni1A N10A -173.8(2) . . . . ?
N14B C15B C31B C32B -138.0(2) . . . . ?
N14B C15B C31B C36B 37.6(3) . . . . ?
N14B N13B Ni1B N2B 4.97(19) . . . . ?
N14B N13B Ni1B N10B -171.1(2) . . . . ?
Ni1A N2A N3A C4A -2.1(2) . . . . ?
Ni1A N5A N6A C7A 45.1(3) . . . . ?
Ni1A N10A N11A C12A 11.2(2) . . . . ?
Ni1A N13A N14A C15A 5.4(3) . . . . ?
Ni1B N2B N3B C4B -1.0(2) . . . . ?
Ni1B N5B N6B C7B 43.9(3) . . . . ?
Ni1B N10B N11B C12B 12.5(2) . . . . ?
Ni1B N13B N14B C15B -1.6(3) . . . . ?
S1A C4A N3A N2A -176.31(13) . . . . ?
S1A C4A N5A N6A 10.6(2) . . . . ?
S1A C4A N5A Ni1A 175.51(10) . . . . ?
S1B C4B N3B N2B -179.15(13) . . . . ?
S1B C4B N5B N6B 13.3(2) . . . . ?
S1B C4B N5B Ni1B 178.51(10) . . . . ?
S2A C12A N11A N10A 176.24(14) . . . . ?
S2A C12A N13A N14A -3.0(2) . . . . ?
S2A C12A N13A Ni1A 173.58(10) . . . . ?
S2B C12B N11B N10B 175.48(14) . . . . ?
S2B C12B N13B N14B -4.8(2) . . . . ?
S2B C12B N13B Ni1B 173.76(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
