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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1898704'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2021-06-24 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H53 N5 Ni2 O10 S'
_chemical_formula_weight         949.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2879(11)
_cell_length_b                   13.4691(13)
_cell_length_c                   15.8572(15)
_cell_angle_alpha                67.268(9)
_cell_angle_beta                 89.258(8)
_cell_angle_gamma                63.953(9)
_cell_volume                     2135.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15140
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      30.00


_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            15140
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.1405
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.371
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             11925
_reflns_number_gt                6764
_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       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'

_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)+(0.0954P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11921
_refine_ls_number_parameters     573
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2123
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_restrained_S_all      0.908
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.98040(5) 0.05698(5) 0.38505(4) 0.02162(15) Uani 1 1 d . . . . .
Ni2 Ni 0.34797(5) 0.55568(5) 0.11158(4) 0.02009(15) Uani 1 1 d . . . . .
N1 N 0.3606(3) 0.4904(4) 0.2565(3) 0.0303(9) Uani 1 1 d . . . . .
S1 S 0.25810(14) 0.51555(14) 0.41008(10) 0.0436(4) Uani 1 1 d . . . . .
C1 C 0.3184(4) 0.5012(4) 0.3205(3) 0.0268(10) Uani 1 1 d . . . . .
O11 O 0.8840(3) 0.2244(3) 0.3475(2) 0.0240(7) Uani 1 1 d . . . . .
C12 C 0.9146(4) 0.3055(4) 0.3497(3) 0.0217(9) Uani 1 1 d . . . . .
C13 C 0.8211(4) 0.4201(4) 0.3456(3) 0.0244(9) Uani 1 1 d . . . . .
C14 C 0.8522(4) 0.5043(4) 0.3468(3) 0.0315(11) Uani 1 1 d . . . . .
H14 H 0.790867 0.577652 0.344529 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9750(5) 0.4837(4) 0.3514(4) 0.0343(11) Uani 1 1 d . . . . .
H15 H 0.994403 0.542955 0.351873 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0651(4) 0.3763(5) 0.3551(4) 0.0340(11) Uani 1 1 d . . . . .
H16 H 1.146234 0.362852 0.357013 0.041 Uiso 1 1 calc R U . . .
C17 C 1.0369(4) 0.2853(4) 0.3560(3) 0.0256(10) Uani 1 1 d . . . . .
C18 C 1.1330(4) 0.1700(4) 0.3649(3) 0.0264(10) Uani 1 1 d . . . . .
H18 H 1.210684 0.165399 0.362056 0.032 Uiso 1 1 calc R U . . .
N19 N 1.1291(3) 0.0719(3) 0.3763(2) 0.0225(8) Uani 1 1 d . . . . .
C20 C 1.2556(4) -0.0282(4) 0.3863(3) 0.0286(10) Uani 1 1 d . . . . .
H20A H 1.303917 -0.052831 0.445317 0.034 Uiso 1 1 calc R U . . .
H20B H 1.294487 0.005419 0.337506 0.034 Uiso 1 1 calc R U . . .
C21 C 1.2631(4) -0.1406(4) 0.3822(3) 0.0277(10) Uani 1 1 d . . . . .
C211 C 1.2135(5) -0.1174(5) 0.2856(3) 0.0393(13) Uani 1 1 d . . . . .
H21A H 1.130378 -0.052062 0.264957 0.059 Uiso 1 1 calc R U . . .
H21B H 1.214624 -0.189976 0.287504 0.059 Uiso 1 1 calc R U . . .
H21C H 1.264104 -0.095561 0.243249 0.059 Uiso 1 1 calc R U . . .
C212 C 1.3987(4) -0.2374(5) 0.4131(4) 0.0424(14) Uani 1 1 d . . . . .
H21D H 1.445656 -0.210154 0.369708 0.064 Uiso 1 1 calc R U . . .
H21E H 1.406235 -0.312331 0.415097 0.064 Uiso 1 1 calc R U . . .
H21F H 1.429282 -0.250457 0.473868 0.064 Uiso 1 1 calc R U . . .
C22 C 1.1930(4) -0.1887(4) 0.4532(3) 0.0296(11) Uani 1 1 d . . . . .
H22A H 1.216047 -0.271873 0.463705 0.035 Uiso 1 1 calc R U . . .
H22B H 1.216619 -0.189946 0.511867 0.035 Uiso 1 1 calc R U . . .
N23 N 1.0574(3) -0.1134(3) 0.4221(3) 0.0234(8) Uani 1 1 d . . . . .
C24 C 1.0005(4) -0.1748(4) 0.4220(3) 0.0277(10) Uani 1 1 d . . . . .
H24 H 1.050540 -0.256475 0.434801 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8707(4) -0.1328(4) 0.4045(3) 0.0263(10) Uani 1 1 d . . . . .
C26 C 0.8280(4) -0.2158(4) 0.4083(4) 0.0332(11) Uani 1 1 d . . . . .
H26 H 0.883680 -0.294069 0.415930 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7037(4) -0.1807(5) 0.4008(4) 0.0355(12) Uani 1 1 d . . . . .
H27 H 0.675197 -0.235439 0.404020 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6205(4) -0.0620(4) 0.3882(4) 0.0324(11) Uani 1 1 d . . . . .
H28 H 0.536424 -0.037794 0.380867 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6599(4) 0.0192(4) 0.3864(3) 0.0255(10) Uani 1 1 d . . . . .
C30 C 0.7886(4) -0.0134(4) 0.3928(3) 0.0232(9) Uani 1 1 d . . . . .
O31 O 0.8243(3) 0.0673(3) 0.3865(2) 0.0255(7) Uani 1 1 d . . . . .
O41 O 0.5136(3) 0.5519(3) 0.1158(2) 0.0227(7) Uani 1 1 d . . . . .
C42 C 0.5390(4) 0.6396(4) 0.1065(3) 0.0198(8) Uani 1 1 d . . . . .
C43 C 0.6637(4) 0.6169(4) 0.1083(3) 0.0216(9) Uani 1 1 d . . . . .
C44 C 0.6989(4) 0.7025(4) 0.1016(3) 0.0288(10) Uani 1 1 d . . . . .
H44 H 0.781335 0.684256 0.103312 0.035 Uiso 1 1 calc R U . . .
C45 C 0.6098(4) 0.8184(4) 0.0922(4) 0.0325(11) Uani 1 1 d . . . . .
H45 H 0.633011 0.876834 0.088347 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4890(4) 0.8442(4) 0.0887(3) 0.0291(10) Uani 1 1 d . . . . .
H46 H 0.430291 0.921444 0.081265 0.035 Uiso 1 1 calc R U . . .
C47 C 0.4506(4) 0.7576(4) 0.0960(3) 0.0222(9) Uani 1 1 d . . . . .
C48 C 0.3213(4) 0.7921(4) 0.0970(3) 0.0236(9) Uani 1 1 d . . . . .
H48 H 0.272816 0.870192 0.093109 0.028 Uiso 1 1 calc R U . . .
N49 N 0.2643(3) 0.7308(3) 0.1026(3) 0.0229(8) Uani 1 1 d . . . . .
C50 C 0.1358(4) 0.7863(4) 0.1141(4) 0.0303(11) Uani 1 1 d . . . . .
H50A H 0.107191 0.872744 0.094897 0.036 Uiso 1 1 calc R U . . .
H50B H 0.133399 0.751031 0.179782 0.036 Uiso 1 1 calc R U . . .
C51 C 0.0459(4) 0.7719(4) 0.0605(3) 0.0279(10) Uani 1 1 d . . . . .
C511 C -0.0836(4) 0.8516(4) 0.0719(4) 0.0332(12) Uani 1 1 d . . . . .
H51A H -0.087461 0.825691 0.136945 0.050 Uiso 1 1 calc R U . . .
H51B H -0.143637 0.843414 0.040833 0.050 Uiso 1 1 calc R U . . .
H51C H -0.100704 0.935339 0.045238 0.050 Uiso 1 1 calc R U . . .
C512 C 0.0518(4) 0.8147(4) -0.0430(4) 0.0358(12) Uani 1 1 d . . . . .
H51D H -0.007374 0.805879 -0.074458 0.054 Uiso 1 1 calc R U . . .
H51E H 0.133056 0.766176 -0.050490 0.054 Uiso 1 1 calc R U . . .
H51F H 0.033407 0.898803 -0.069176 0.054 Uiso 1 1 calc R U . . .
C52 C 0.0651(4) 0.6423(4) 0.1045(4) 0.0352(12) Uani 1 1 d . . . . .
H52A H 0.054756 0.622587 0.168721 0.042 Uiso 1 1 calc R U . . .
H52B H 0.000503 0.639196 0.072754 0.042 Uiso 1 1 calc R U . . .
N53 N 0.1855(3) 0.5464(3) 0.1036(3) 0.0223(8) Uani 1 1 d . . . . .
C54 C 0.1819(4) 0.4479(4) 0.1159(3) 0.0227(9) Uani 1 1 d . . . . .
H54 H 0.104294 0.452271 0.117361 0.027 Uiso 1 1 calc R U . . .
C55 C 0.2818(4) 0.3307(4) 0.1279(3) 0.0223(9) Uani 1 1 d . . . . .
C56 C 0.2501(4) 0.2380(4) 0.1403(3) 0.0289(10) Uani 1 1 d . . . . .
H56 H 0.168181 0.254785 0.140115 0.035 Uiso 1 1 calc R U . . .
C57 C 0.3368(4) 0.1238(4) 0.1526(4) 0.0309(11) Uani 1 1 d . . . . .
H57 H 0.313928 0.063998 0.160156 0.037 Uiso 1 1 calc R U . . .
C58 C 0.4610(4) 0.0980(4) 0.1537(3) 0.0271(10) Uani 1 1 d . . . . .
H58 H 0.520656 0.020500 0.162463 0.033 Uiso 1 1 calc R U . . .
C59 C 0.4946(4) 0.1855(4) 0.1422(3) 0.0233(9) Uani 1 1 d . . . . .
C60 C 0.4062(4) 0.3083(4) 0.1257(3) 0.0183(8) Uani 1 1 d . . . . .
O61 O 0.4437(3) 0.3878(3) 0.1132(2) 0.0229(7) Uani 1 1 d . . . . .
O131 O 0.7044(3) 0.4327(3) 0.3389(2) 0.0276(7) Uani 1 1 d . . . . .
C132 C 0.6086(4) 0.5377(4) 0.3454(4) 0.0332(11) Uani 1 1 d . . . . .
H13A H 0.629079 0.538978 0.403089 0.050 Uiso 1 1 calc R U . . .
H13B H 0.532242 0.534556 0.343167 0.050 Uiso 1 1 calc R U . . .
H13C H 0.600315 0.610149 0.294355 0.050 Uiso 1 1 calc R U . . .
O291 O 0.5845(3) 0.1339(3) 0.3781(2) 0.0299(7) Uani 1 1 d . . . . .
C292 C 0.4551(4) 0.1690(4) 0.3759(4) 0.0334(11) Uani 1 1 d . . . . .
H29A H 0.421911 0.167459 0.322167 0.050 Uiso 1 1 calc R U . . .
H29B H 0.412191 0.249835 0.372749 0.050 Uiso 1 1 calc R U . . .
H29C H 0.445137 0.112899 0.431204 0.050 Uiso 1 1 calc R U . . .
O431 O 0.7422(3) 0.5005(3) 0.1172(2) 0.0262(7) Uani 1 1 d . . . . .
C432 C 0.8697(4) 0.4692(4) 0.1181(3) 0.0295(11) Uani 1 1 d . . . . .
H43A H 0.878187 0.522613 0.060337 0.044 Uiso 1 1 calc R U . . .
H43B H 0.915414 0.386346 0.125760 0.044 Uiso 1 1 calc R U . . .
H43C H 0.900937 0.477582 0.168717 0.044 Uiso 1 1 calc R U . . .
O591 O 0.6136(3) 0.1700(3) 0.1448(2) 0.0258(7) Uani 1 1 d . . . . .
C592 C 0.7078(4) 0.0555(4) 0.1519(3) 0.0294(11) Uani 1 1 d . . . . .
H59A H 0.710574 -0.008751 0.207991 0.044 Uiso 1 1 calc R U . . .
H59B H 0.785991 0.055192 0.153175 0.044 Uiso 1 1 calc R U . . .
H59C H 0.690081 0.042939 0.099106 0.044 Uiso 1 1 calc R U . . .
O1 O 0.3395(3) 0.6203(3) -0.0357(2) 0.0226(7) Uani 1 1 d D . . . .
H1 H 0.401(3) 0.632(4) -0.046(3) 0.027 Uiso 1 1 d D U . . .
H2 H 0.350(4) 0.560(3) -0.046(3) 0.027 Uiso 1 1 d D U . . .
O1W O 0.6498(3) 0.3097(3) 0.2467(3) 0.0424(10) Uani 1 1 d D . . . .
H4 H 0.724(2) 0.282(4) 0.275(3) 0.051 Uiso 1 1 d D U . . .
H3 H 0.621(4) 0.3868(19) 0.215(3) 0.051 Uiso 1 1 d D U . . .
H5 H 0.604(3) 0.298(4) 0.286(3) 0.051 Uiso 1 1 d D 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 O31 1.862(3) . ?
Ni1 O11 1.865(3) . ?
Ni1 N23 1.890(4) . ?
Ni1 N19 1.922(4) . ?
Ni2 O41 2.014(3) . ?
Ni2 O61 2.029(3) . ?
Ni2 N49 2.063(4) . ?
Ni2 N53 2.063(4) . ?
Ni2 N1 2.100(4) . ?
Ni2 O1 2.140(3) . ?
N1 C1 1.164(6) . ?
S1 C1 1.631(5) . ?
O11 C12 1.314(5) . ?
C12 C17 1.402(6) . ?
C12 C13 1.440(6) . ?
C13 C14 1.354(7) . ?
C13 O131 1.368(5) . ?
C14 C15 1.407(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.408(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.432(6) . ?
C18 N19 1.286(6) . ?
C18 H18 0.9300 . ?
N19 C20 1.504(5) . ?
C20 C21 1.502(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C211 1.517(6) . ?
C21 C22 1.527(7) . ?
C21 C212 1.528(6) . ?
C211 H21A 0.9600 . ?
C211 H21B 0.9600 . ?
C211 H21C 0.9600 . ?
C212 H21D 0.9600 . ?
C212 H21E 0.9600 . ?
C212 H21F 0.9600 . ?
C22 N23 1.483(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N23 C24 1.298(6) . ?
C24 C25 1.428(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.411(7) . ?
C25 C30 1.410(6) . ?
C26 C27 1.377(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.402(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(7) . ?
C28 H28 0.9300 . ?
C29 O291 1.362(5) . ?
C29 C30 1.437(6) . ?
C30 O31 1.310(5) . ?
O41 C42 1.304(5) . ?
C42 C47 1.421(6) . ?
C42 C43 1.423(6) . ?
C43 C44 1.368(6) . ?
C43 O431 1.383(5) . ?
C44 C45 1.407(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.364(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.405(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.448(6) . ?
C48 N49 1.278(6) . ?
C48 H48 0.9300 . ?
N49 C50 1.465(5) . ?
C50 C51 1.523(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.514(7) . ?
C51 C512 1.527(7) . ?
C51 C511 1.537(6) . ?
C511 H51A 0.9600 . ?
C511 H51B 0.9600 . ?
C511 H51C 0.9600 . ?
C512 H51D 0.9600 . ?
C512 H51E 0.9600 . ?
C512 H51F 0.9600 . ?
C52 N53 1.481(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
N53 C54 1.285(5) . ?
C54 C55 1.451(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.409(6) . ?
C55 C60 1.424(6) . ?
C56 C57 1.368(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.408(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.361(6) . ?
C58 H58 0.9300 . ?
C59 O591 1.383(5) . ?
C59 C60 1.442(6) . ?
C60 O61 1.291(5) . ?
O131 C132 1.430(5) . ?
C132 H13A 0.9600 . ?
C132 H13B 0.9600 . ?
C132 H13C 0.9600 . ?
O291 C292 1.443(5) . ?
C292 H29A 0.9600 . ?
C292 H29B 0.9600 . ?
C292 H29C 0.9600 . ?
O431 C432 1.431(5) . ?
C432 H43A 0.9600 . ?
C432 H43B 0.9600 . ?
C432 H43C 0.9600 . ?
O591 C592 1.426(5) . ?
C592 H59A 0.9600 . ?
C592 H59B 0.9600 . ?
C592 H59C 0.9600 . ?
O1 H1 0.835(18) . ?
O1 H2 0.843(18) . ?
O1W H4 0.863(18) . ?
O1W H3 0.858(18) . ?
O1W H5 0.843(18) . ?

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
O31 Ni1 O11 80.00(13) . . ?
O31 Ni1 N23 92.16(14) . . ?
O11 Ni1 N23 172.12(14) . . ?
O31 Ni1 N19 171.63(14) . . ?
O11 Ni1 N19 91.66(14) . . ?
N23 Ni1 N19 96.17(16) . . ?
O41 Ni2 O61 84.31(12) . . ?
O41 Ni2 N49 90.45(13) . . ?
O61 Ni2 N49 173.93(13) . . ?
O41 Ni2 N53 174.67(13) . . ?
O61 Ni2 N53 90.59(13) . . ?
N49 Ni2 N53 94.56(14) . . ?
O41 Ni2 N1 93.82(14) . . ?
O61 Ni2 N1 94.84(14) . . ?
N49 Ni2 N1 88.56(15) . . ?
N53 Ni2 N1 88.11(15) . . ?
O41 Ni2 O1 85.00(12) . . ?
O61 Ni2 O1 84.53(12) . . ?
N49 Ni2 O1 91.97(13) . . ?
N53 Ni2 O1 93.01(13) . . ?
N1 Ni2 O1 178.71(13) . . ?
C1 N1 Ni2 149.5(4) . . ?
N1 C1 S1 179.2(5) . . ?
C12 O11 Ni1 130.1(3) . . ?
O11 C12 C17 122.4(4) . . ?
O11 C12 C13 120.1(4) . . ?
C17 C12 C13 117.5(4) . . ?
C14 C13 O131 126.1(4) . . ?
C14 C13 C12 120.2(4) . . ?
O131 C13 C12 113.8(4) . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.6(4) . . ?
C12 C17 C18 119.1(4) . . ?
C16 C17 C18 120.4(4) . . ?
N19 C18 C17 130.3(4) . . ?
N19 C18 H18 114.9 . . ?
C17 C18 H18 114.9 . . ?
C18 N19 C20 111.0(4) . . ?
C18 N19 Ni1 123.2(3) . . ?
C20 N19 Ni1 125.7(3) . . ?
N19 C20 C21 117.0(4) . . ?
N19 C20 H20A 108.0 . . ?
C21 C20 H20A 108.0 . . ?
N19 C20 H20B 108.0 . . ?
C21 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 C211 112.6(4) . . ?
C20 C21 C22 108.7(4) . . ?
C211 C21 C22 110.7(4) . . ?
C20 C21 C212 107.2(4) . . ?
C211 C21 C212 110.2(4) . . ?
C22 C21 C212 107.2(4) . . ?
C21 C211 H21A 109.5 . . ?
C21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C21 C212 H21D 109.5 . . ?
C21 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C21 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
N23 C22 C21 112.3(4) . . ?
N23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
N23 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C24 N23 C22 114.0(4) . . ?
C24 N23 Ni1 125.0(3) . . ?
C22 N23 Ni1 121.1(3) . . ?
N23 C24 C25 128.1(4) . . ?
N23 C24 H24 115.9 . . ?
C25 C24 H24 115.9 . . ?
C26 C25 C30 121.4(4) . . ?
C26 C25 C24 118.9(4) . . ?
C30 C25 C24 119.4(4) . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.5(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
O291 C29 C28 124.5(4) . . ?
O291 C29 C30 115.0(4) . . ?
C28 C29 C30 120.5(4) . . ?
O31 C30 C25 123.3(4) . . ?
O31 C30 C29 119.8(4) . . ?
C25 C30 C29 117.0(4) . . ?
C30 O31 Ni1 130.2(3) . . ?
C42 O41 Ni2 128.7(3) . . ?
O41 C42 C47 124.6(4) . . ?
O41 C42 C43 118.8(4) . . ?
C47 C42 C43 116.6(4) . . ?
C44 C43 O431 125.1(4) . . ?
C44 C43 C42 122.6(4) . . ?
O431 C43 C42 112.3(4) . . ?
C43 C44 C45 119.7(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 119.4(4) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 122.0(4) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C42 119.7(4) . . ?
C46 C47 C48 117.4(4) . . ?
C42 C47 C48 122.8(4) . . ?
N49 C48 C47 129.4(4) . . ?
N49 C48 H48 115.3 . . ?
C47 C48 H48 115.3 . . ?
C48 N49 C50 115.7(4) . . ?
C48 N49 Ni2 123.8(3) . . ?
C50 N49 Ni2 120.1(3) . . ?
N49 C50 C51 115.8(4) . . ?
N49 C50 H50A 108.3 . . ?
C51 C50 H50A 108.3 . . ?
N49 C50 H50B 108.3 . . ?
C51 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
C52 C51 C50 110.8(4) . . ?
C52 C51 C512 112.1(4) . . ?
C50 C51 C512 112.1(4) . . ?
C52 C51 C511 105.9(4) . . ?
C50 C51 C511 106.4(4) . . ?
C512 C51 C511 109.2(4) . . ?
C51 C511 H51A 109.5 . . ?
C51 C511 H51B 109.5 . . ?
H51A C511 H51B 109.5 . . ?
C51 C511 H51C 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C51 C512 H51D 109.5 . . ?
C51 C512 H51E 109.5 . . ?
H51D C512 H51E 109.5 . . ?
C51 C512 H51F 109.5 . . ?
H51D C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
N53 C52 C51 116.5(4) . . ?
N53 C52 H52A 108.2 . . ?
C51 C52 H52A 108.2 . . ?
N53 C52 H52B 108.2 . . ?
C51 C52 H52B 108.2 . . ?
H52A C52 H52B 107.3 . . ?
C54 N53 C52 112.3(4) . . ?
C54 N53 Ni2 123.0(3) . . ?
C52 N53 Ni2 123.3(3) . . ?
N53 C54 C55 129.2(4) . . ?
N53 C54 H54 115.4 . . ?
C55 C54 H54 115.4 . . ?
C56 C55 C60 120.3(4) . . ?
C56 C55 C54 116.7(4) . . ?
C60 C55 C54 123.0(4) . . ?
C57 C56 C55 121.8(4) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C58 119.1(4) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C59 C58 C57 120.5(4) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 O591 125.8(4) . . ?
C58 C59 C60 122.4(4) . . ?
O591 C59 C60 111.9(4) . . ?
O61 C60 C55 124.8(4) . . ?
O61 C60 C59 119.3(4) . . ?
C55 C60 C59 115.8(4) . . ?
C60 O61 Ni2 127.9(3) . . ?
C13 O131 C132 116.9(4) . . ?
O131 C132 H13A 109.5 . . ?
O131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
O131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C29 O291 C292 117.1(4) . . ?
O291 C292 H29A 109.5 . . ?
O291 C292 H29B 109.5 . . ?
H29A C292 H29B 109.5 . . ?
O291 C292 H29C 109.5 . . ?
H29A C292 H29C 109.5 . . ?
H29B C292 H29C 109.5 . . ?
C43 O431 C432 116.7(3) . . ?
O431 C432 H43A 109.5 . . ?
O431 C432 H43B 109.5 . . ?
H43A C432 H43B 109.5 . . ?
O431 C432 H43C 109.5 . . ?
H43A C432 H43C 109.5 . . ?
H43B C432 H43C 109.5 . . ?
C59 O591 C592 116.9(3) . . ?
O591 C592 H59A 109.5 . . ?
O591 C592 H59B 109.5 . . ?
H59A C592 H59B 109.5 . . ?
O591 C592 H59C 109.5 . . ?
H59A C592 H59C 109.5 . . ?
H59B C592 H59C 109.5 . . ?
Ni2 O1 H1 107(3) . . ?
Ni2 O1 H2 103(3) . . ?
H1 O1 H2 108(3) . . ?
H4 O1W H3 107(3) . . ?
H4 O1W H5 111(3) . . ?
H3 O1W H5 109(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O61 0.835(18) 2.14(3) 2.896(4) 151(4) 2_665
O1 H1 O591 0.835(18) 2.44(4) 2.988(4) 124(4) 2_665
O1 H2 O431 0.843(18) 2.19(3) 2.902(4) 143(4) 2_665
O1 H2 O41 0.843(18) 2.31(3) 2.966(4) 135(4) 2_665
O1W H4 O11 0.863(18) 1.96(2) 2.820(4) 174(5) .
O1W H4 O31 0.863(18) 2.45(4) 2.925(4) 116(3) .
O1W H3 O41 0.858(18) 1.98(2) 2.795(5) 158(5) .
O1W H3 O431 0.858(18) 2.66(4) 3.246(5) 127(4) .
O1W H5 O291 0.843(18) 2.25(3) 2.899(5) 134(4) .

_refine_diff_density_max         1.516
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.149

