# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_complex-3
_database_code_depnum_ccdc_archive 'CCDC 2058630'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H63 Cl2 N6 Ni2 O16.50'
_chemical_formula_weight         1068.27

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   12.8331(12)
_cell_length_b                   14.2244(13)
_cell_length_c                   15.4895(15)
_cell_angle_alpha                63.296(3)
_cell_angle_beta                 72.834(3)
_cell_angle_gamma                77.698(3)
_cell_volume                     2402.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    504
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      25.90

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1122
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.969
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_T_max  07454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38722
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.494
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9821
_reflns_number_gt                8027
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0301P)²+1.9642P] 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         9821
_refine_ls_number_parameters     640
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_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 0.70650(2) 0.68119(2) 0.51780(2) 0.01897(7) Uani 1 1 d . . . . .
Ni2 Ni 0.71681(2) 0.80850(2) 0.64165(2) 0.02007(7) Uani 1 1 d . . . . .
O1 O 0.61257(11) 0.73799(11) 0.61886(10) 0.0217(3) Uani 1 1 d . . . . .
O2 O 0.82704(12) 0.69206(12) 0.58516(11) 0.0227(3) Uani 1 1 d . . . . .
O3 O 0.72267(11) 0.82647(11) 0.40900(10) 0.0223(3) Uani 1 1 d . . . . .
O4 O 0.74839(11) 0.91054(11) 0.49281(10) 0.0237(3) Uani 1 1 d . . . . .
O5 O 0.69144(12) 0.52869(11) 0.62836(10) 0.0247(3) Uani 1 1 d . . . . .
O6 O 0.80014(12) 0.50920(12) 0.72573(11) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.56400(13) 0.68192(13) 0.48353(12) 0.0222(4) Uani 1 1 d . . . . .
N2 N 0.80875(14) 0.61213(15) 0.42295(13) 0.0223(4) Uani 1 1 d . . . . .
N3 N 1.10851(14) 0.84596(14) 0.21255(14) 0.0265(4) Uani 1 1 d . . . . .
N4 N 0.68391(15) 0.69996(14) 0.78782(13) 0.0263(4) Uani 1 1 d . . . . .
N5 N 0.85541(15) 0.86064(15) 0.64635(14) 0.0261(4) Uani 1 1 d . . . . .
N6 N 0.60608(14) 0.93467(14) 0.66951(12) 0.0236(4) Uani 1 1 d . . . . .
C1 C 0.52927(16) 0.68469(16) 0.68186(14) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.51341(17) 0.64892(16) 0.78570(15) 0.0238(4) Uani 1 1 d . . . . .
C3 C 0.42015(18) 0.59656(17) 0.84974(16) 0.0287(5) Uani 1 1 d . . . . .
H3 H 0.410993 0.572523 0.919284 0.034 Uiso 1 1 calc R U . . .
C4 C 0.34177(18) 0.57881(17) 0.81565(16) 0.0288(5) Uani 1 1 d . . . . .
C5 C 0.36087(17) 0.60982(17) 0.71408(16) 0.0266(5) Uani 1 1 d . . . . .
H5 H 0.308590 0.597450 0.688759 0.032 Uiso 1 1 calc R U . . .
C6 C 0.45397(16) 0.65853(16) 0.64749(15) 0.0232(4) Uani 1 1 d . . . . .
C7 C 0.2405(2) 0.5248(2) 0.88450(18) 0.0412(6) Uani 1 1 d . . . . .
H7A H 0.257271 0.447989 0.907826 0.062 Uiso 1 1 calc R U . . .
H7B H 0.181747 0.547803 0.848802 0.062 Uiso 1 1 calc R U . . .
H7C H 0.217004 0.543457 0.941481 0.062 Uiso 1 1 calc R U . . .
C8 C 0.47098(17) 0.67428(17) 0.54486(15) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.408289 0.679233 0.521813 0.030 Uiso 1 1 calc R U . . .
C9 C 0.56780(17) 0.69261(18) 0.38414(16) 0.0276(5) Uani 1 1 d . . . . .
H9A H 0.586641 0.764410 0.334837 0.033 Uiso 1 1 calc R U . . .
H9B H 0.494652 0.683581 0.381335 0.033 Uiso 1 1 calc R U . . .
C10 C 0.65202(18) 0.61093(18) 0.35794(16) 0.0295(5) Uani 1 1 d . . . . .
H10A H 0.641632 0.540850 0.414368 0.035 Uiso 1 1 calc R U . . .
H10B H 0.638373 0.607047 0.300013 0.035 Uiso 1 1 calc R U . . .
C11 C 0.77001(18) 0.63376(18) 0.33389(15) 0.0280(5) Uani 1 1 d . . . . .
H11A H 0.817723 0.590031 0.299934 0.034 Uiso 1 1 calc R U . . .
H11B H 0.777062 0.708899 0.287402 0.034 Uiso 1 1 calc R U . . .
C12 C 0.92861(17) 0.62127(17) 0.39638(15) 0.0257(4) Uani 1 1 d . . . . .
H12A H 0.967198 0.575326 0.361762 0.031 Uiso 1 1 calc R U . . .
H12B H 0.954787 0.595881 0.457930 0.031 Uiso 1 1 calc R U . . .
C13 C 0.95706(17) 0.73425(17) 0.33009(16) 0.0280(5) Uani 1 1 d . . . . .
H13A H 0.923871 0.762609 0.272011 0.034 Uiso 1 1 calc R U . . .
H13B H 0.925718 0.778776 0.367399 0.034 Uiso 1 1 calc R U . . .
C14 C 1.08030(17) 0.74004(17) 0.29436(16) 0.0266(5) Uani 1 1 d . . . . .
H14A H 1.111424 0.726651 0.350656 0.032 Uiso 1 1 calc R U . . .
H14B H 1.113650 0.684289 0.270178 0.032 Uiso 1 1 calc R U . . .
C15 C 1.05320(18) 0.93553(18) 0.23884(19) 0.0353(5) Uani 1 1 d . . . . .
H15A H 0.974725 0.942460 0.241835 0.053 Uiso 1 1 calc R U . . .
H15B H 1.084693 1.000962 0.188381 0.053 Uiso 1 1 calc R U . . .
H15C H 1.063681 0.922311 0.303645 0.053 Uiso 1 1 calc R U . . .
C16 C 1.23044(18) 0.8505(2) 0.1821(2) 0.0386(6) Uani 1 1 d . . . . .
H16A H 1.247753 0.920794 0.130340 0.058 Uiso 1 1 calc R U . . .
H16B H 1.265069 0.797012 0.156284 0.058 Uiso 1 1 calc R U . . .
H16C H 1.258076 0.836701 0.239685 0.058 Uiso 1 1 calc R U . . .
C17 C 0.59725(18) 0.65087(17) 0.83017(15) 0.0270(5) Uani 1 1 d . . . . .
H17 H 0.586582 0.610474 0.899843 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7562(2) 0.6779(2) 0.85482(18) 0.0403(6) Uani 1 1 d . . . . .
H18A H 0.754977 0.602680 0.902417 0.048 Uiso 1 1 calc R U . . .
H18B H 0.726381 0.721249 0.893446 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8739(2) 0.7003(2) 0.80186(18) 0.0377(6) Uani 1 1 d . . . . .
H19A H 0.919197 0.670436 0.851704 0.045 Uiso 1 1 calc R U . . .
H19B H 0.900909 0.663704 0.756997 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8890(2) 0.81642(19) 0.74203(18) 0.0347(5) Uani 1 1 d . . . . .
H20A H 0.845492 0.855913 0.781748 0.042 Uiso 1 1 calc R U . . .
H20B H 0.967086 0.826696 0.728563 0.042 Uiso 1 1 calc R U . . .
C21 C 0.86120(17) 0.97658(18) 0.59555(16) 0.0286(5) Uani 1 1 d . . . . .
H21A H 0.865944 1.000167 0.523972 0.034 Uiso 1 1 calc R U . . .
H21B H 0.928742 0.993358 0.602076 0.034 Uiso 1 1 calc R U . . .
C22 C 0.76276(18) 1.03741(18) 0.63729(17) 0.0313(5) Uani 1 1 d . . . . .
H22A H 0.752643 1.006900 0.710295 0.038 Uiso 1 1 calc R U . . .
H22B H 0.778982 1.111622 0.610844 0.038 Uiso 1 1 calc R U . . .
C23 C 0.65614(17) 1.03702(17) 0.61390(16) 0.0284(5) Uani 1 1 d . . . . .
H23A H 0.602722 1.092472 0.628381 0.034 Uiso 1 1 calc R U . . .
H23B H 0.669580 1.056164 0.541937 0.034 Uiso 1 1 calc R U . . .
C24 C 0.56466(19) 0.91638(19) 0.77531(16) 0.0322(5) Uani 1 1 d . . . . .
H24A H 0.516990 0.978424 0.780075 0.048 Uiso 1 1 calc R U . . .
H24B H 0.626596 0.904374 0.805033 0.048 Uiso 1 1 calc R U . . .
H24C H 0.523001 0.854239 0.810776 0.048 Uiso 1 1 calc R U . . .
C25 C 0.51006(18) 0.9471(2) 0.62976(18) 0.0336(5) Uani 1 1 d . . . . .
H25A H 0.465530 0.887766 0.673478 0.050 Uiso 1 1 calc R U . . .
H25B H 0.534985 0.948159 0.563135 0.050 Uiso 1 1 calc R U . . .
H25C H 0.466018 1.013521 0.626310 0.050 Uiso 1 1 calc R U . . .
C26 C 0.74333(15) 0.90556(16) 0.41479(14) 0.0197(4) Uani 1 1 d . . . . .
C27 C 0.76643(15) 1.00229(16) 0.31869(14) 0.0206(4) Uani 1 1 d . . . . .
C28 C 0.76197(17) 1.00078(17) 0.23065(15) 0.0253(4) Uani 1 1 d . . . . .
H28 H 0.742382 0.939499 0.231634 0.030 Uiso 1 1 calc R U . . .
C29 C 0.7860(2) 1.08845(19) 0.14150(16) 0.0339(5) Uani 1 1 d . . . . .
H29 H 0.783323 1.087062 0.081456 0.041 Uiso 1 1 calc R U . . .
C30 C 0.8140(2) 1.17794(18) 0.14002(17) 0.0354(5) Uani 1 1 d . . . . .
H30 H 0.830524 1.237966 0.078899 0.042 Uiso 1 1 calc R U . . .
C31 C 0.81784(18) 1.18019(18) 0.22711(17) 0.0318(5) Uani 1 1 d . . . . .
H31 H 0.836725 1.241889 0.225902 0.038 Uiso 1 1 calc R U . . .
C32 C 0.79421(16) 1.09254(17) 0.31648(15) 0.0254(4) Uani 1 1 d . . . . .
H32 H 0.797061 1.094328 0.376308 0.030 Uiso 1 1 calc R U . . .
C33 C 0.71851(16) 0.48717(16) 0.71055(15) 0.0222(4) Uani 1 1 d . . . . .
C34 C 0.64799(16) 0.40691(16) 0.79604(15) 0.0224(4) Uani 1 1 d . . . . .
C35 C 0.66430(18) 0.36558(17) 0.89185(15) 0.0266(5) Uani 1 1 d . . . . .
H35 H 0.720349 0.388855 0.904156 0.032 Uiso 1 1 calc R U . . .
C36 C 0.59867(19) 0.29032(19) 0.96948(16) 0.0322(5) Uani 1 1 d . . . . .
H36 H 0.609765 0.262486 1.034834 0.039 Uiso 1 1 calc R U . . .
C37 C 0.51731(19) 0.2558(2) 0.95195(17) 0.0354(5) Uani 1 1 d . . . . .
H37 H 0.473389 0.203455 1.004909 0.042 Uiso 1 1 calc R U . . .
C38 C 0.50008(19) 0.2977(2) 0.85735(18) 0.0374(6) Uani 1 1 d . . . . .
H38 H 0.443690 0.274520 0.845351 0.045 Uiso 1 1 calc R U . . .
C39 C 0.56475(18) 0.37338(18) 0.77967(16) 0.0303(5) Uani 1 1 d . . . . .
H39 H 0.551885 0.402425 0.714834 0.036 Uiso 1 1 calc R U . . .
Cl2 Cl 1.22578(6) 1.15295(6) -0.03034(5) 0.05017(17) Uani 1 1 d . . . . .
O11 O 1.14483(17) 1.08245(17) -0.00256(17) 0.0636(6) Uani 1 1 d . . . . .
O12 O 1.27919(19) 1.11921(18) 0.04839(15) 0.0627(6) Uani 1 1 d . . . . .
O13 O 1.3033(2) 1.1476(3) -0.11611(18) 0.1031(11) Uani 1 1 d . . . . .
O14 O 1.1811(3) 1.2574(2) -0.0568(3) 0.1324(14) Uani 1 1 d . . . . .
H2B H 0.892(2) 0.707(2) 0.555(2) 0.039(7) Uiso 1 1 d . . . . .
H2 H 0.8005(17) 0.5516(19) 0.4618(17) 0.018(6) Uiso 1 1 d . . . . .
H3A H 1.084(2) 0.851(2) 0.1550(19) 0.036(7) Uiso 1 1 d . . . . .
H5A H 0.903(2) 0.8370(19) 0.6111(18) 0.026(6) Uiso 1 1 d . . . . .
H2A H 0.828(3) 0.626(3) 0.634(3) 0.068(10) Uiso 1 1 d . . . . .
H16D H 0.898(4) 0.443(4) 0.814(3) 0.106(16) Uiso 1 1 d . . . . .
H17A H 1.057800 0.352700 0.984390 0.159 Uiso 0.33 1 d . U P . .
H16E H 0.999(3) 0.439(4) 0.836(5) 0.16(3) Uiso 1 1 d D . . . .
H17B H 0.968(10) 0.411(11) 0.948(8) 0.11(5) Uiso 0.33 1 d D . P . .
Cl1 Cl 1.11933(4) 0.69174(4) 0.56125(4) 0.03102(12) Uani 1 1 d . . . . .
O7 O 1.03823(12) 0.76167(13) 0.50613(12) 0.0337(4) Uani 1 1 d . . . . .
O8 O 1.06913(18) 0.60095(16) 0.63937(18) 0.0692(7) Uani 1 1 d . . . . .
O10 O 1.20864(16) 0.66096(19) 0.49631(16) 0.0636(6) Uani 1 1 d . . . . .
O9 O 1.1559(2) 0.74715(17) 0.60081(18) 0.0670(6) Uani 1 1 d . . . . .
O15 O 1.04288(18) 0.8126(2) 0.08079(15) 0.0542(5) Uani 1 1 d D . . . .
O16 O 0.9400(2) 0.4071(2) 0.8535(2) 0.0758(8) Uani 1 1 d D . . . .
O17 O 0.9982(6) 0.4068(7) 0.9924(6) 0.0686(19) Uani 0.33 1 d D . P . .
H15D H 1.040(4) 0.7453(19) 0.096(4) 0.15(2) Uiso 1 1 d D . . . .
H15E H 0.988(3) 0.852(3) 0.049(3) 0.100(14) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.0000(14) . ?
Ni1 O1 2.0406(14) . ?
Ni1 N1 2.0460(17) . ?
Ni1 O5 2.0785(14) . ?
Ni1 N2 2.1107(17) . ?
Ni1 O2 2.1691(15) . ?
Ni2 O1 2.0221(14) . ?
Ni2 N4 2.0640(17) . ?
Ni2 O4 2.0683(14) . ?
Ni2 N5 2.0991(18) . ?
Ni2 N6 2.1620(17) . ?
Ni2 O2 2.2545(15) . ?
O1 C1 1.317(2) . ?
O2 H2B 0.85(3) . ?
O2 H2A 0.90(4) . ?
O3 C26 1.255(2) . ?
O4 C26 1.263(2) . ?
O5 C33 1.260(2) . ?
O6 C33 1.266(2) . ?
N1 C8 1.278(3) . ?
N1 C9 1.464(3) . ?
N2 C11 1.484(3) . ?
N2 C12 1.489(3) . ?
N2 H2 0.81(2) . ?
N3 C15 1.484(3) . ?
N3 C14 1.501(3) . ?
N3 C16 1.502(3) . ?
N3 H3A 0.99(3) . ?
N4 C17 1.282(3) . ?
N4 C18 1.479(3) . ?
N5 C21 1.482(3) . ?
N5 C20 1.484(3) . ?
N5 H5A 0.82(2) . ?
N6 C25 1.479(3) . ?
N6 C24 1.482(3) . ?
N6 C23 1.490(3) . ?
C1 C6 1.411(3) . ?
C1 C2 1.415(3) . ?
C2 C3 1.409(3) . ?
C2 C17 1.449(3) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 C7 1.512(3) . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.456(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.521(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.522(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 C19 1.515(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.510(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.517(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.506(3) . ?
C27 C32 1.387(3) . ?
C27 C28 1.392(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.500(3) . ?
C34 C39 1.385(3) . ?
C34 C35 1.392(3) . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
Cl2 O14 1.390(3) . ?
Cl2 O12 1.419(2) . ?
Cl2 O13 1.428(3) . ?
Cl2 O11 1.436(2) . ?
Cl1 O9 1.407(2) . ?
Cl1 O10 1.4208(19) . ?
Cl1 O8 1.427(2) . ?
Cl1 O7 1.4566(16) . ?
O15 H15D 0.881(19) . ?
O15 H15E 0.914(19) . ?
O16 H16D 0.85(5) . ?
O16 H16E 0.88(2) . ?
O17 H17A 0.985(7) . ?
O17 H17B 0.86(2) . ?

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
O3 Ni1 O1 92.47(6) . . ?
O3 Ni1 N1 88.49(6) . . ?
O1 Ni1 N1 86.94(6) . . ?
O3 Ni1 O5 178.62(6) . . ?
O1 Ni1 O5 88.89(6) . . ?
N1 Ni1 O5 91.38(6) . . ?
O3 Ni1 N2 91.50(6) . . ?
O1 Ni1 N2 175.29(6) . . ?
N1 Ni1 N2 95.71(7) . . ?
O5 Ni1 N2 87.15(7) . . ?
O3 Ni1 O2 93.74(6) . . ?
O1 Ni1 O2 77.59(5) . . ?
N1 Ni1 O2 164.44(6) . . ?
O5 Ni1 O2 86.75(6) . . ?
N2 Ni1 O2 99.62(6) . . ?
O1 Ni2 N4 86.99(6) . . ?
O1 Ni2 O4 90.10(5) . . ?
N4 Ni2 O4 176.60(6) . . ?
O1 Ni2 N5 165.27(7) . . ?
N4 Ni2 N5 96.62(7) . . ?
O4 Ni2 N5 85.76(7) . . ?
O1 Ni2 N6 100.02(6) . . ?
N4 Ni2 N6 94.69(7) . . ?
O4 Ni2 N6 87.56(6) . . ?
N5 Ni2 N6 93.93(7) . . ?
O1 Ni2 O2 76.00(5) . . ?
N4 Ni2 O2 94.45(6) . . ?
O4 Ni2 O2 83.11(6) . . ?
N5 Ni2 O2 89.46(7) . . ?
N6 Ni2 O2 169.82(6) . . ?
C1 O1 Ni2 129.59(12) . . ?
C1 O1 Ni1 116.38(12) . . ?
Ni2 O1 Ni1 104.73(6) . . ?
Ni1 O2 Ni2 93.30(6) . . ?
Ni1 O2 H2B 124.8(18) . . ?
Ni2 O2 H2B 116.7(18) . . ?
Ni1 O2 H2A 100(2) . . ?
Ni2 O2 H2A 111(2) . . ?
H2B O2 H2A 109(3) . . ?
C26 O3 Ni1 126.70(13) . . ?
C26 O4 Ni2 134.04(13) . . ?
C33 O5 Ni1 129.48(13) . . ?
C8 N1 C9 118.09(17) . . ?
C8 N1 Ni1 122.96(14) . . ?
C9 N1 Ni1 118.95(13) . . ?
C11 N2 C12 110.49(16) . . ?
C11 N2 Ni1 115.52(13) . . ?
C12 N2 Ni1 118.08(13) . . ?
C11 N2 H2 108.8(16) . . ?
C12 N2 H2 105.8(16) . . ?
Ni1 N2 H2 96.2(16) . . ?
C15 N3 C14 113.16(17) . . ?
C15 N3 C16 110.40(18) . . ?
C14 N3 C16 110.18(17) . . ?
C15 N3 H3A 109.3(14) . . ?
C14 N3 H3A 106.1(15) . . ?
C16 N3 H3A 107.4(14) . . ?
C17 N4 C18 114.11(18) . . ?
C17 N4 Ni2 123.78(14) . . ?
C18 N4 Ni2 121.99(15) . . ?
C21 N5 C20 110.68(17) . . ?
C21 N5 Ni2 115.01(13) . . ?
C20 N5 Ni2 118.77(14) . . ?
C21 N5 H5A 104.8(17) . . ?
C20 N5 H5A 105.1(17) . . ?
Ni2 N5 H5A 100.3(17) . . ?
C25 N6 C24 107.23(17) . . ?
C25 N6 C23 106.81(17) . . ?
C24 N6 C23 108.86(17) . . ?
C25 N6 Ni2 106.65(13) . . ?
C24 N6 Ni2 115.65(13) . . ?
C23 N6 Ni2 111.19(12) . . ?
O1 C1 C6 120.55(17) . . ?
O1 C1 C2 121.88(18) . . ?
C6 C1 C2 117.54(18) . . ?
C3 C2 C1 119.67(19) . . ?
C3 C2 C17 117.70(18) . . ?
C1 C2 C17 122.07(18) . . ?
C4 C3 C2 122.7(2) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.02(19) . . ?
C3 C4 C7 122.5(2) . . ?
C5 C4 C7 120.4(2) . . ?
C4 C5 C6 122.6(2) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.05(19) . . ?
C5 C6 C8 116.84(19) . . ?
C1 C6 C8 123.02(18) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 124.83(19) . . ?
N1 C8 H8 117.6 . . ?
C6 C8 H8 117.6 . . ?
N1 C9 C10 111.14(17) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 114.17(19) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C10 113.23(17) . . ?
N2 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 C13 112.37(17) . . ?
N2 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 111.53(17) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N3 C14 C13 111.59(17) . . ?
N3 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N3 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C2 128.50(19) . . ?
N4 C17 H17 115.8 . . ?
C2 C17 H17 115.8 . . ?
N4 C18 C19 114.07(19) . . ?
N4 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
N4 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 113.8(2) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N5 C20 C19 112.95(19) . . ?
N5 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
N5 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N5 C21 C22 112.82(18) . . ?
N5 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N5 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 114.84(19) . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
N6 C23 C22 115.02(18) . . ?
N6 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
N6 C23 H23B 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 O4 126.14(18) . . ?
O3 C26 C27 116.25(17) . . ?
O4 C26 C27 117.61(18) . . ?
C32 C27 C28 119.40(19) . . ?
C32 C27 C26 120.77(18) . . ?
C28 C27 C26 119.82(18) . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 120.2(2) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
O5 C33 O6 124.53(19) . . ?
O5 C33 C34 117.27(18) . . ?
O6 C33 C34 118.20(18) . . ?
C39 C34 C35 119.22(19) . . ?
C39 C34 C33 119.53(18) . . ?
C35 C34 C33 121.25(19) . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.3(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 120.4(2) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
O14 Cl2 O12 111.3(2) . . ?
O14 Cl2 O13 107.1(2) . . ?
O12 Cl2 O13 109.59(17) . . ?
O14 Cl2 O11 112.14(18) . . ?
O12 Cl2 O11 109.35(13) . . ?
O13 Cl2 O11 107.22(16) . . ?
O9 Cl1 O10 109.99(15) . . ?
O9 Cl1 O8 110.17(16) . . ?
O10 Cl1 O8 110.17(14) . . ?
O9 Cl1 O7 108.15(12) . . ?
O10 Cl1 O7 109.51(11) . . ?
O8 Cl1 O7 108.81(12) . . ?
H15D O15 H15E 109(4) . . ?
H16D O16 H16E 111(5) . . ?
H17A O17 H17B 96(9) . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_Complex-2
_database_code_depnum_ccdc_archive 'CCDC 2058632'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H48 N10 Ni2 O2 S4'
_chemical_formula_weight         814.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   9.2680(4)
_cell_length_b                   11.2105(4)
_cell_length_c                   18.8811(7)
_cell_angle_alpha                87.895(2)
_cell_angle_beta                 78.990(2)
_cell_angle_gamma                77.785(2)
_cell_volume                     1882.01(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    502
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.32

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.264
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96578
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.099
_diffrn_reflns_theta_max         29.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10151
_reflns_number_gt                8735
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0272P)²+0.7510P] 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         10151
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_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
H2W H 0.773(2) 0.7481(17) 0.2103(10) 0.031(5) Uiso 1 1 d . . . . .
Ni1 Ni 0.84530(2) 0.84257(2) 0.30902(2) 0.01490(4) Uani 1 1 d . . . . .
Ni2 Ni 0.90010(2) 0.56863(2) 0.25991(2) 0.01460(4) Uani 1 1 d . . . . .
S1 S 1.16652(5) 1.00968(4) 0.11744(2) 0.03255(9) Uani 1 1 d . . . . .
S2 S 0.6541(4) 0.8687(2) 0.55233(16) 0.0421(6) Uani 0.67(2) 1 d . . P A 1
S2A S 0.611(2) 0.8466(14) 0.5549(3) 0.079(3) Uani 0.33(2) 1 d . . P A 2
S3 S 0.49951(4) 0.38362(3) 0.22271(2) 0.02999(9) Uani 1 1 d . . . . .
O1 O 0.98173(10) 0.67266(8) 0.32114(5) 0.01625(18) Uani 1 1 d . . . . .
O2 O 0.76168(10) 0.73204(8) 0.25039(5) 0.01654(18) Uani 1 1 d . . . . .
N1 N 0.96234(12) 0.91653(10) 0.37061(6) 0.0181(2) Uani 1 1 d . . . . .
N2 N 0.68192(13) 1.00571(10) 0.30238(6) 0.0190(2) Uani 1 1 d . . . . .
N3 N 0.47273(13) 0.77149(11) 0.28956(6) 0.0209(2) Uani 1 1 d . . . . .
N7 N 0.97880(14) 0.89306(11) 0.21732(6) 0.0231(2) Uani 1 1 d . . . . .
N8 N 0.70064(13) 0.80863(10) 0.40644(6) 0.0213(2) Uani 1 1 d . . . . .
N4 N 1.04409(12) 0.42042(10) 0.28650(6) 0.0181(2) Uani 1 1 d . . . . .
N5 N 1.02805(12) 0.56149(10) 0.15774(6) 0.0170(2) Uani 1 1 d . . . . .
N6 N 1.28560(13) 0.70949(11) -0.03650(6) 0.0225(2) Uani 1 1 d . . . . .
N9 N 0.74766(13) 0.47429(11) 0.24275(6) 0.0213(2) Uani 1 1 d . . . . .
C1 C 1.04739(13) 0.63741(11) 0.37654(7) 0.0152(2) Uani 1 1 d . . . . .
C2 C 1.11307(14) 0.51282(12) 0.38707(7) 0.0172(2) Uani 1 1 d . . . . .
C3 C 1.18598(15) 0.47817(12) 0.44543(7) 0.0202(3) Uani 1 1 d . . . . .
H3 H 1.229631 0.394431 0.450691 0.024 Uiso 1 1 calc R U . . .
C4 C 1.19699(15) 0.56098(13) 0.49574(7) 0.0210(3) Uani 1 1 d . . . . .
C5 C 1.13546(15) 0.68237(13) 0.48475(7) 0.0203(3) Uani 1 1 d . . . . .
H5 H 1.142699 0.741166 0.518165 0.024 Uiso 1 1 calc R U . . .
C6 C 1.06307(14) 0.72314(12) 0.42694(7) 0.0169(2) Uani 1 1 d . . . . .
C7 C 1.27786(18) 0.52043(14) 0.55746(8) 0.0281(3) Uani 1 1 d . . . . .
H7A H 1.284016 0.432762 0.565426 0.034 Uiso 1 1 calc R U . . .
H7B H 1.222607 0.565366 0.601292 0.034 Uiso 1 1 calc R U . . .
H7C H 1.379481 0.536824 0.545761 0.034 Uiso 1 1 calc R U . . .
C8 C 1.03043(15) 0.85505(12) 0.41740(7) 0.0186(3) Uani 1 1 d . . . . .
H8 H 1.063807 0.901102 0.449911 0.022 Uiso 1 1 calc R U . . .
C9 C 0.96630(17) 1.04657(12) 0.36430(8) 0.0242(3) Uani 1 1 d . . . . .
H9A H 1.031490 1.060382 0.318036 0.029 Uiso 1 1 calc R U . . .
H9B H 1.011490 1.069822 0.403822 0.029 Uiso 1 1 calc R U . . .
C10 C 0.81170(18) 1.12809(13) 0.36745(8) 0.0271(3) Uani 1 1 d . . . . .
H10A H 0.744310 1.107398 0.411336 0.032 Uiso 1 1 calc R U . . .
H10B H 0.820179 1.213804 0.372513 0.032 Uiso 1 1 calc R U . . .
C11 C 0.73884(18) 1.11955(12) 0.30287(8) 0.0254(3) Uani 1 1 d . . . . .
H11A H 0.654355 1.190485 0.303286 0.030 Uiso 1 1 calc R U . . .
H11B H 0.813230 1.123465 0.258068 0.030 Uiso 1 1 calc R U . . .
C12 C 0.59566(16) 1.00826(12) 0.24303(7) 0.0217(3) Uani 1 1 d . . . . .
H12A H 0.644844 0.938846 0.209958 0.026 Uiso 1 1 calc R U . . .
H12B H 0.599627 1.084436 0.215181 0.026 Uiso 1 1 calc R U . . .
C13 C 0.43179(16) 1.00120(13) 0.26934(8) 0.0258(3) Uani 1 1 d . . . . .
H13A H 0.386093 0.995288 0.226638 0.031 Uiso 1 1 calc R U . . .
H13B H 0.378877 1.078658 0.294426 0.031 Uiso 1 1 calc R U . . .
C14 C 0.40294(16) 0.89599(13) 0.31986(8) 0.0258(3) Uani 1 1 d . . . . .
H14A H 0.441183 0.905323 0.364414 0.031 Uiso 1 1 calc R U . . .
H14B H 0.293012 0.902376 0.333646 0.031 Uiso 1 1 calc R U . . .
C15 C 0.41705(18) 0.74713(15) 0.22399(9) 0.0307(3) Uani 1 1 d . . . . .
H15A H 0.460390 0.662774 0.208035 0.037 Uiso 1 1 calc R U . . .
H15B H 0.446761 0.803194 0.185578 0.037 Uiso 1 1 calc R U . . .
H15C H 0.307221 0.759336 0.235065 0.037 Uiso 1 1 calc R U . . .
C16 C 0.44594(16) 0.67810(14) 0.34594(8) 0.0270(3) Uani 1 1 d . . . . .
H16A H 0.338398 0.677561 0.357541 0.032 Uiso 1 1 calc R U . . .
H16B H 0.479500 0.697812 0.389442 0.032 Uiso 1 1 calc R U . . .
H16C H 0.502273 0.597467 0.327923 0.032 Uiso 1 1 calc R U . . .
C17 C 1.11708(14) 0.41479(12) 0.33809(7) 0.0191(3) Uani 1 1 d . . . . .
H17 H 1.180489 0.338510 0.345049 0.023 Uiso 1 1 calc R U . . .
C18 C 1.07310(16) 0.31293(12) 0.23942(8) 0.0227(3) Uani 1 1 d . . . . .
H18A H 0.977007 0.288444 0.238284 0.027 Uiso 1 1 calc R U . . .
H18B H 1.139203 0.244136 0.259440 0.027 Uiso 1 1 calc R U . . .
C19 C 1.14750(15) 0.33902(12) 0.16264(8) 0.0231(3) Uani 1 1 d . . . . .
H19A H 1.244437 0.361497 0.164479 0.028 Uiso 1 1 calc R U . . .
H19B H 1.170103 0.262894 0.133980 0.028 Uiso 1 1 calc R U . . .
C20 C 1.05570(15) 0.43943(12) 0.12346(7) 0.0209(3) Uani 1 1 d . . . . .
H20A H 1.109205 0.443570 0.073053 0.025 Uiso 1 1 calc R U . . .
H20B H 0.957871 0.418231 0.122056 0.025 Uiso 1 1 calc R U . . .
C21 C 1.16660(14) 0.60707(12) 0.15966(7) 0.0181(2) Uani 1 1 d . . . . .
H21A H 1.223811 0.554035 0.192341 0.022 Uiso 1 1 calc R U . . .
H21B H 1.136595 0.690068 0.180952 0.022 Uiso 1 1 calc R U . . .
C22 C 1.27156(15) 0.61258(13) 0.08712(7) 0.0208(3) Uani 1 1 d . . . . .
H22A H 1.362296 0.639980 0.094658 0.025 Uiso 1 1 calc R U . . .
H22B H 1.303804 0.530167 0.065066 0.025 Uiso 1 1 calc R U . . .
C23 C 1.19205(16) 0.70029(13) 0.03671(8) 0.0236(3) Uani 1 1 d . . . . .
H23A H 1.099661 0.673550 0.031065 0.028 Uiso 1 1 calc R U . . .
H23B H 1.161231 0.782382 0.059204 0.028 Uiso 1 1 calc R U . . .
C24 C 1.42773(18) 0.74977(16) -0.03366(9) 0.0329(3) Uani 1 1 d . . . . .
H24A H 1.480805 0.760242 -0.082853 0.039 Uiso 1 1 calc R U . . .
H24B H 1.491582 0.688035 -0.008707 0.039 Uiso 1 1 calc R U . . .
H24C H 1.404233 0.827520 -0.007547 0.039 Uiso 1 1 calc R U . . .
C25 C 1.19418(19) 0.79420(15) -0.08186(9) 0.0333(4) Uani 1 1 d . . . . .
H25A H 1.172599 0.877238 -0.062368 0.040 Uiso 1 1 calc R U . . .
H25B H 1.099559 0.768134 -0.081505 0.040 Uiso 1 1 calc R U . . .
H25C H 1.250372 0.792800 -0.131479 0.040 Uiso 1 1 calc R U . . .
C26 C 1.05588(15) 0.94228(12) 0.17603(7) 0.0202(3) Uani 1 1 d . . . . .
C27 C 0.67422(16) 0.83139(13) 0.46757(8) 0.0254(3) Uani 1 1 d . . . . .
C28 C 0.64603(15) 0.43531(12) 0.23376(7) 0.0193(3) Uani 1 1 d . . . . .
H2 H 0.6235(19) 1.0034(15) 0.3405(10) 0.023(4) Uiso 1 1 d . . . . .
H3A H 0.581(2) 0.7616(17) 0.2747(10) 0.041(5) Uiso 1 1 d . . . . .
H5N H 0.9730(18) 0.6132(15) 0.1334(9) 0.022(4) Uiso 1 1 d . . . . .
H6 H 1.312(2) 0.6301(17) -0.0571(10) 0.033(5) Uiso 1 1 d . . . . .
S4 S 1.23156(5) 1.23246(4) -0.06950(2) 0.03086(9) Uani 1 1 d . . . . .
N10 N 1.30883(17) 1.46060(13) -0.06681(7) 0.0339(3) Uani 1 1 d . . . . .
C29 C 1.27711(16) 1.36641(14) -0.06833(7) 0.0239(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.0370(11) . ?
Ni1 O2 2.0484(9) . ?
Ni1 N7 2.0628(12) . ?
Ni1 O1 2.0829(9) . ?
Ni1 N2 2.1301(11) . ?
Ni1 N8 2.1327(12) . ?
Ni2 N4 2.0124(11) . ?
Ni2 N9 2.0129(12) . ?
Ni2 O1 2.0188(9) . ?
Ni2 O2 2.0257(9) . ?
Ni2 N5 2.0570(11) . ?
S1 C26 1.6368(15) . ?
S2 C27 1.635(3) . ?
S2A C27 1.643(6) . ?
S3 C28 1.6351(14) . ?
O1 C1 1.3159(14) . ?
O2 H2W 0.764(19) . ?
N1 C8 1.2797(16) . ?
N1 C9 1.4660(17) . ?
N2 C11 1.4814(18) . ?
N2 C12 1.4919(17) . ?
N2 H2 0.818(18) . ?
N3 C15 1.4839(19) . ?
N3 C16 1.4893(19) . ?
N3 C14 1.4930(18) . ?
N3 H3A 0.97(2) . ?
N7 C26 1.1598(18) . ?
N8 C27 1.1594(19) . ?
N4 C17 1.2805(17) . ?
N4 C18 1.4713(17) . ?
N5 C21 1.4859(16) . ?
N5 C20 1.4868(17) . ?
N5 H5N 0.868(16) . ?
N6 C24 1.4908(19) . ?
N6 C25 1.4933(18) . ?
N6 C23 1.4976(18) . ?
N6 H6 0.949(18) . ?
N9 C28 1.1609(18) . ?
C1 C2 1.4237(17) . ?
C1 C6 1.4246(18) . ?
C2 C3 1.4013(17) . ?
C2 C17 1.4521(19) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3844(19) . ?
C4 C7 1.5090(18) . ?
C5 C6 1.4013(17) . ?
C5 H5 0.9500 . ?
C6 C8 1.4570(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.520(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5174(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 C19 1.528(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5206(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5285(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5193(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
S4 C29 1.6455(16) . ?
N10 C29 1.157(2) . ?

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
N1 Ni1 O2 166.87(4) . . ?
N1 Ni1 N7 89.56(5) . . ?
O2 Ni1 N7 91.49(4) . . ?
N1 Ni1 O1 88.69(4) . . ?
O2 Ni1 O1 78.19(4) . . ?
N7 Ni1 O1 96.62(4) . . ?
N1 Ni1 N2 95.37(4) . . ?
O2 Ni1 N2 97.73(4) . . ?
N7 Ni1 N2 89.63(5) . . ?
O1 Ni1 N2 172.59(4) . . ?
N1 Ni1 N8 87.76(5) . . ?
O2 Ni1 N8 92.22(4) . . ?
N7 Ni1 N8 174.46(5) . . ?
O1 Ni1 N8 88.16(4) . . ?
N2 Ni1 N8 85.81(5) . . ?
N4 Ni2 N9 94.40(5) . . ?
N4 Ni2 O1 89.52(4) . . ?
N9 Ni2 O1 152.74(4) . . ?
N4 Ni2 O2 169.01(4) . . ?
N9 Ni2 O2 93.01(4) . . ?
O1 Ni2 O2 80.20(4) . . ?
N4 Ni2 N5 89.37(5) . . ?
N9 Ni2 N5 99.51(5) . . ?
O1 Ni2 N5 107.51(4) . . ?
O2 Ni2 N5 97.41(4) . . ?
C1 O1 Ni2 127.28(8) . . ?
C1 O1 Ni1 126.05(8) . . ?
Ni2 O1 Ni1 100.30(4) . . ?
Ni2 O2 Ni1 101.25(4) . . ?
Ni2 O2 H2W 107.0(14) . . ?
Ni1 O2 H2W 112.3(14) . . ?
C8 N1 C9 117.12(12) . . ?
C8 N1 Ni1 122.84(9) . . ?
C9 N1 Ni1 120.00(8) . . ?
C11 N2 C12 110.53(10) . . ?
C11 N2 Ni1 114.51(9) . . ?
C12 N2 Ni1 115.19(8) . . ?
C11 N2 H2 107.1(12) . . ?
C12 N2 H2 107.5(12) . . ?
Ni1 N2 H2 101.1(12) . . ?
C15 N3 C16 110.79(12) . . ?
C15 N3 C14 112.37(11) . . ?
C16 N3 C14 109.65(11) . . ?
C15 N3 H3A 105.6(11) . . ?
C16 N3 H3A 107.0(11) . . ?
C14 N3 H3A 111.2(11) . . ?
C26 N7 Ni1 164.41(11) . . ?
C27 N8 Ni1 140.98(12) . . ?
C17 N4 C18 118.19(11) . . ?
C17 N4 Ni2 125.42(9) . . ?
C18 N4 Ni2 116.29(8) . . ?
C21 N5 C20 114.28(10) . . ?
C21 N5 Ni2 109.44(8) . . ?
C20 N5 Ni2 112.53(8) . . ?
C21 N5 H5N 107.9(11) . . ?
C20 N5 H5N 107.9(11) . . ?
Ni2 N5 H5N 104.1(11) . . ?
C24 N6 C25 110.68(12) . . ?
C24 N6 C23 112.78(12) . . ?
C25 N6 C23 109.14(11) . . ?
C24 N6 H6 107.4(11) . . ?
C25 N6 H6 109.7(11) . . ?
C23 N6 H6 107.0(11) . . ?
C28 N9 Ni2 170.57(11) . . ?
O1 C1 C2 121.82(11) . . ?
O1 C1 C6 121.46(11) . . ?
C2 C1 C6 116.64(11) . . ?
C3 C2 C1 120.67(12) . . ?
C3 C2 C17 115.31(11) . . ?
C1 C2 C17 123.94(12) . . ?
C4 C3 C2 122.68(12) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.61(12) . . ?
C3 C4 C7 121.18(12) . . ?
C5 C4 C7 122.17(13) . . ?
C4 C5 C6 123.48(13) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 119.87(12) . . ?
C5 C6 C8 114.91(12) . . ?
C1 C6 C8 124.48(11) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 128.00(12) . . ?
N1 C8 H8 116.0 . . ?
C6 C8 H8 116.0 . . ?
N1 C9 C10 112.99(12) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 115.45(13) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C10 112.60(11) . . ?
N2 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 C13 113.68(12) . . ?
N2 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 116.33(11) . . ?
C12 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
N3 C14 C13 115.16(12) . . ?
N3 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
N3 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C2 126.81(12) . . ?
N4 C17 H17 116.6 . . ?
C2 C17 H17 116.6 . . ?
N4 C18 C19 111.54(11) . . ?
N4 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
N4 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 115.40(11) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
N5 C20 C19 113.26(11) . . ?
N5 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
N5 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N5 C21 C22 116.08(11) . . ?
N5 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
N5 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C21 110.27(11) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N6 C23 C22 114.01(11) . . ?
N6 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
N6 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.6 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 S1 179.09(13) . . ?
N8 C27 S2 173.8(2) . . ?
N8 C27 S2A 168.3(10) . . ?
N9 C28 S3 178.27(13) . . ?
N10 C29 S4 179.36(14) . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.054

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

data_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2058631'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H46 Cl2 N6 Ni2 O10'
_chemical_formula_weight         779.00

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.1138(11)
_cell_length_b                   9.9392(6)
_cell_length_c                   19.5105(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.764(2)
_cell_angle_gamma                90
_cell_volume                     3325.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    512
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      26.43

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.354
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113948
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         29.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8997
_reflns_number_gt                7329
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0287P)²+2.2231P] 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         8997
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.17386(2) 0.24173(2) 0.19658(2) 0.01510(5) Uani 1 1 d . . . . .
Ni2 Ni 0.31884(2) 0.38539(2) 0.30717(2) 0.01662(5) Uani 1 1 d . . . . .
O2 O 0.23966(7) 0.40352(13) 0.21077(6) 0.0227(3) Uani 1 1 d . . . . .
O1 O 0.25124(6) 0.21869(12) 0.29764(6) 0.0197(2) Uani 1 1 d . . . . .
N4 N 0.40392(8) 0.28990(15) 0.38662(7) 0.0205(3) Uani 1 1 d . . . . .
N1 N 0.09883(7) 0.11725(14) 0.22378(7) 0.0182(3) Uani 1 1 d . . . . .
N2 N 0.09205(8) 0.32632(15) 0.10644(7) 0.0203(3) Uani 1 1 d . . . . .
N3 N 0.22666(8) 0.11963(14) 0.13921(8) 0.0209(3) Uani 1 1 d . . . . .
N6 N 0.27389(8) 0.51275(15) 0.36863(8) 0.0240(3) Uani 1 1 d . . . . .
N5 N 0.38959(8) 0.52492(15) 0.28105(8) 0.0237(3) Uani 1 1 d . . . . .
C6 C 0.18625(9) 0.05186(16) 0.34456(8) 0.0187(3) Uani 1 1 d . . . . .
C10 C -0.01852(10) 0.21988(18) 0.13455(10) 0.0253(4) Uani 1 1 d . . . . .
H10A H -0.075252 0.203950 0.112918 0.030 Uiso 1 1 calc R U . . .
H10B H -0.011260 0.292822 0.170679 0.030 Uiso 1 1 calc R U . . .
C1 C 0.25279(9) 0.13016(16) 0.34818(8) 0.0176(3) Uani 1 1 d . . . . .
C20 C 0.47219(10) 0.5407(2) 0.32727(11) 0.0302(4) Uani 1 1 d . . . . .
H20A H 0.474450 0.598252 0.369304 0.036 Uiso 1 1 calc R U . . .
H20B H 0.501631 0.586423 0.299158 0.036 Uiso 1 1 calc R U . . .
C17 C 0.39353(10) 0.18220(18) 0.41854(9) 0.0227(3) Uani 1 1 d . . . . .
H17 H 0.438665 0.144807 0.452849 0.027 Uiso 1 1 calc R U . . .
C8 C 0.11383(9) 0.05562(16) 0.28461(9) 0.0196(3) Uani 1 1 d . . . . .
H8 H 0.071849 0.005845 0.291216 0.024 Uiso 1 1 calc R U . . .
C9 C 0.01936(9) 0.09288(18) 0.17318(9) 0.0232(3) Uani 1 1 d . . . . .
H9A H -0.013490 0.055265 0.200429 0.028 Uiso 1 1 calc R U . . .
H9B H 0.022090 0.025323 0.136784 0.028 Uiso 1 1 calc R U . . .
C3 C 0.32052(10) 0.01823(18) 0.46231(9) 0.0236(3) Uani 1 1 d . . . . .
H3 H 0.367487 0.003707 0.501068 0.028 Uiso 1 1 calc R U . . .
C11 C 0.01322(10) 0.26655(19) 0.07557(10) 0.0259(4) Uani 1 1 d . . . . .
H11A H 0.015778 0.189130 0.044490 0.031 Uiso 1 1 calc R U . . .
H11B H -0.022588 0.334175 0.044949 0.031 Uiso 1 1 calc R U . . .
C18 C 0.48438(10) 0.3434(2) 0.41356(10) 0.0272(4) Uani 1 1 d . . . . .
H18A H 0.520539 0.269370 0.436244 0.033 Uiso 1 1 calc R U . . .
H18B H 0.487563 0.411768 0.451312 0.033 Uiso 1 1 calc R U . . .
C4 C 0.25432(10) -0.05322(17) 0.46150(9) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.32078(9) 0.11062(17) 0.40838(9) 0.0206(3) Uani 1 1 d . . . . .
C23 C 0.25635(11) 0.64812(18) 0.33419(10) 0.0289(4) Uani 1 1 d . . . . .
H23A H 0.236290 0.706212 0.365450 0.035 Uiso 1 1 calc R U . . .
H23B H 0.214170 0.638206 0.287318 0.035 Uiso 1 1 calc R U . . .
C5 C 0.18836(10) -0.03453(17) 0.40205(9) 0.0221(3) Uani 1 1 d . . . . .
H5 H 0.142341 -0.082447 0.400078 0.027 Uiso 1 1 calc R U . . .
C19 C 0.51030(10) 0.4066(2) 0.35414(11) 0.0308(4) Uani 1 1 d . . . . .
H19A H 0.567530 0.419244 0.372510 0.037 Uiso 1 1 calc R U . . .
H19B H 0.498459 0.343397 0.312777 0.037 Uiso 1 1 calc R U . . .
C13 C 0.15984(12) 0.2434(2) 0.02091(10) 0.0352(5) Uani 1 1 d . . . . .
H13A H 0.169758 0.269146 -0.024361 0.042 Uiso 1 1 calc R U . A 1
H13B H 0.121872 0.168371 0.009548 0.042 Uiso 1 1 calc R U . A 1
C21 C 0.35149(12) 0.65857(19) 0.26120(11) 0.0315(4) Uani 1 1 d . . . . .
H21A H 0.305926 0.648714 0.216849 0.038 Uiso 1 1 calc R U . . .
H21B H 0.388677 0.721030 0.250084 0.038 Uiso 1 1 calc R U . . .
C22 C 0.32466(12) 0.71934(19) 0.32069(12) 0.0353(4) Uani 1 1 d . . . . .
H22A H 0.309919 0.814308 0.308135 0.042 Uiso 1 1 calc R U . . .
H22B H 0.369193 0.719184 0.366270 0.042 Uiso 1 1 calc R U . . .
C24 C 0.19938(12) 0.4562(2) 0.37142(12) 0.0359(5) Uani 1 1 d . . . . .
H24A H 0.163115 0.446306 0.322107 0.054 Uiso 1 1 calc R U . . .
H24B H 0.208882 0.367952 0.395071 0.054 Uiso 1 1 calc R U . . .
H24C H 0.176783 0.516810 0.398946 0.054 Uiso 1 1 calc R U . . .
C7 C 0.25499(12) -0.1464(2) 0.52287(10) 0.0334(4) Uani 1 1 d . . . . .
H7A H 0.306842 -0.145592 0.559450 0.050 Uiso 1 1 calc R U . . .
H7B H 0.216201 -0.116138 0.544788 0.050 Uiso 1 1 calc R U . . .
H7C H 0.242350 -0.238026 0.504182 0.050 Uiso 1 1 calc R U . . .
C12 C 0.12521(11) 0.36179(19) 0.04821(9) 0.0285(4) Uani 1 1 d . . . . .
H12A H 0.166145 0.430882 0.066819 0.034 Uiso 1 1 calc R U . . .
H12B H 0.083552 0.401806 0.007165 0.034 Uiso 1 1 calc R U . . .
C16 C 0.30563(13) 0.0848(3) 0.18669(13) 0.0317(5) Uani 0.82 1 d . . P B 1
H16A H 0.335568 0.167402 0.203341 0.047 Uiso 0.82 1 calc R U P B 1
H16B H 0.302013 0.034019 0.228546 0.047 Uiso 0.82 1 calc R U P B 1
H16C H 0.331816 0.029808 0.159748 0.047 Uiso 0.82 1 calc R U P B 1
C25 C 0.32715(13) 0.5263(2) 0.44372(10) 0.0401(5) Uani 1 1 d . . . . .
H25A H 0.377008 0.563730 0.443139 0.060 Uiso 1 1 calc R U . . .
H25B H 0.303828 0.586558 0.470826 0.060 Uiso 1 1 calc R U . . .
H25C H 0.335927 0.437700 0.466951 0.060 Uiso 1 1 calc R U . . .
C15 C 0.18255(15) -0.0056(2) 0.11472(14) 0.0323(5) Uani 0.82 1 d . . P B 1
H15A H 0.129869 0.016300 0.083064 0.049 Uiso 0.82 1 calc R U P B 1
H15B H 0.209127 -0.060306 0.088009 0.049 Uiso 0.82 1 calc R U P B 1
H15C H 0.179324 -0.056094 0.156806 0.049 Uiso 0.82 1 calc R U P B 1
C14 C 0.23598(13) 0.1957(2) 0.07623(12) 0.0270(5) Uani 0.82 1 d . . P B 1
H14A H 0.263628 0.137549 0.051224 0.032 Uiso 0.82 1 calc R U P B 1
H14B H 0.269353 0.275177 0.094879 0.032 Uiso 0.82 1 calc R U P B 1
C14A C 0.1728(6) 0.0891(11) 0.0668(6) 0.030(2) Uani 0.18 1 d . . P B 2
H14C H 0.122571 0.054708 0.069601 0.036 Uiso 0.18 1 calc R U P B 2
H14D H 0.195497 0.021350 0.042190 0.036 Uiso 0.18 1 calc R U P B 2
C15A C 0.2454(6) -0.0195(10) 0.1791(6) 0.027(2) Uani 0.18 1 d . . P B 2
H15D H 0.281408 -0.005903 0.228178 0.041 Uiso 0.18 1 calc R U P B 2
H15E H 0.196994 -0.060073 0.181520 0.041 Uiso 0.18 1 calc R U P B 2
H15F H 0.269405 -0.079275 0.152347 0.041 Uiso 0.18 1 calc R U P B 2
C16A C 0.3030(6) 0.1709(11) 0.1376(6) 0.031(2) Uani 0.18 1 d . . P B 2
H16D H 0.336705 0.189655 0.187109 0.047 Uiso 0.18 1 calc R U P B 2
H16E H 0.327786 0.103148 0.115711 0.047 Uiso 0.18 1 calc R U P B 2
H16F H 0.295058 0.253815 0.108949 0.047 Uiso 0.18 1 calc R U P B 2
H5N H 0.3902(11) 0.486(2) 0.2409(11) 0.027(5) Uiso 1 1 d . . . . .
H2N H 0.0853(13) 0.400(2) 0.1237(12) 0.034(6) Uiso 1 1 d . . . . .
H2 H 0.2219(14) 0.469(3) 0.1944(13) 0.045(8) Uiso 1 1 d . . . . .
Cl1 Cl 0.48600(3) 0.44173(5) 0.14552(2) 0.02839(10) Uani 1 1 d . . . . .
O3 O 0.44628(10) 0.56804(16) 0.12882(9) 0.0531(4) Uani 1 1 d . . . . .
O4 O 0.43751(11) 0.34969(17) 0.16781(10) 0.0543(4) Uani 1 1 d . . . . .
O6 O 0.55770(8) 0.45926(18) 0.20304(8) 0.0470(4) Uani 1 1 d . . . . .
O5 O 0.50160(10) 0.3894(2) 0.08309(8) 0.0518(5) Uani 1 1 d . . . . .
Cl2 Cl 0.06747(3) 0.69507(4) 0.15201(2) 0.02893(10) Uani 1 1 d . . . . .
O7 O 0.01784(16) 0.5785(3) 0.13925(17) 0.0529(7) Uani 0.765 1 d . . P C 1
O7A O 0.0503(5) 0.5628(8) 0.1824(5) 0.044(2) Uani 0.235 1 d . . P C 2
O8 O 0.0765(4) 0.7534(7) 0.2191(5) 0.0513(17) Uani 0.765 1 d . . P C 1
O8A O 0.0949(11) 0.7767(19) 0.2210(14) 0.031(3) Uani 0.235 1 d . . P C 2
O9 O 0.1423(5) 0.6569(10) 0.1452(5) 0.0386(12) Uani 0.765 1 d . . P C 1
O9A O 0.1292(16) 0.668(4) 0.1288(16) 0.057(7) Uani 0.235 1 d . . P C 2
O10 O 0.0309(2) 0.7924(3) 0.0954(2) 0.0511(7) Uani 0.765 1 d . . P C 1
O10A O 0.0067(10) 0.7477(15) 0.1066(9) 0.109(6) Uani 0.235 1 d . . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 1.9675(12) . ?
Ni1 N1 2.0307(13) . ?
Ni1 O1 2.0315(11) . ?
Ni1 N2 2.0782(14) . ?
Ni1 N3 2.0806(14) . ?
Ni2 O2 1.9727(12) . ?
Ni2 O1 2.0328(11) . ?
Ni2 N4 2.0350(14) . ?
Ni2 N5 2.0605(14) . ?
Ni2 N6 2.0812(14) . ?
O2 H2 0.75(3) . ?
O1 C1 1.3152(19) . ?
N4 C17 1.282(2) . ?
N4 C18 1.480(2) . ?
N1 C8 1.285(2) . ?
N1 C9 1.480(2) . ?
N2 C11 1.484(2) . ?
N2 C12 1.488(2) . ?
N2 H2N 0.83(2) . ?
N3 C14A 1.467(10) . ?
N3 C15 1.473(3) . ?
N3 C16 1.474(3) . ?
N3 C16A 1.484(10) . ?
N3 C14 1.498(3) . ?
N3 C15A 1.569(10) . ?
N6 C25 1.478(2) . ?
N6 C24 1.479(2) . ?
N6 C23 1.492(2) . ?
N5 C20 1.486(2) . ?
N5 C21 1.490(2) . ?
N5 H5N 0.88(2) . ?
C6 C5 1.403(2) . ?
C6 C1 1.417(2) . ?
C6 C8 1.450(2) . ?
C10 C11 1.515(3) . ?
C10 C9 1.516(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C1 C2 1.416(2) . ?
C20 C19 1.515(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C17 C2 1.454(2) . ?
C17 H17 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 C4 1.389(2) . ?
C3 C2 1.398(2) . ?
C3 H3 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C18 C19 1.519(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C4 C5 1.384(2) . ?
C4 C7 1.511(2) . ?
C23 C22 1.520(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C5 H5 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C13 C12 1.509(3) . ?
C13 C14 1.528(3) . ?
C13 C14A 1.753(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C21 C22 1.520(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
Cl1 O6 1.4279(15) . ?
Cl1 O4 1.4295(17) . ?
Cl1 O3 1.4316(16) . ?
Cl1 O5 1.4335(15) . ?
Cl2 O10A 1.282(14) . ?
Cl2 O9A 1.36(3) . ?
Cl2 O8 1.393(9) . ?
Cl2 O7 1.438(3) . ?
Cl2 O9 1.453(9) . ?
Cl2 O10 1.457(4) . ?
Cl2 O8A 1.51(2) . ?
Cl2 O7A 1.515(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 N1 152.53(5) . . ?
O2 Ni1 O1 75.99(5) . . ?
N1 Ni1 O1 89.34(5) . . ?
O2 Ni1 N2 91.33(5) . . ?
N1 Ni1 N2 96.46(6) . . ?
O1 Ni1 N2 161.53(5) . . ?
O2 Ni1 N3 100.95(6) . . ?
N1 Ni1 N3 104.32(6) . . ?
O1 Ni1 N3 99.40(5) . . ?
N2 Ni1 N3 96.13(6) . . ?
O2 Ni2 O1 75.84(5) . . ?
O2 Ni2 N4 155.36(6) . . ?
O1 Ni2 N4 88.62(5) . . ?
O2 Ni2 N5 91.26(6) . . ?
O1 Ni2 N5 158.46(6) . . ?
N4 Ni2 N5 97.09(6) . . ?
O2 Ni2 N6 101.22(6) . . ?
O1 Ni2 N6 102.28(5) . . ?
N4 Ni2 N6 100.70(6) . . ?
N5 Ni2 N6 97.06(6) . . ?
Ni1 O2 Ni2 106.33(6) . . ?
Ni1 O2 H2 119.5(19) . . ?
Ni2 O2 H2 124.4(19) . . ?
C1 O1 Ni1 130.15(10) . . ?
C1 O1 Ni2 127.57(10) . . ?
Ni1 O1 Ni2 101.78(5) . . ?
C17 N4 C18 114.14(14) . . ?
C17 N4 Ni2 124.46(11) . . ?
C18 N4 Ni2 121.39(11) . . ?
C8 N1 C9 114.17(14) . . ?
C8 N1 Ni1 124.86(11) . . ?
C9 N1 Ni1 120.96(10) . . ?
C11 N2 C12 110.92(13) . . ?
C11 N2 Ni1 120.85(11) . . ?
C12 N2 Ni1 112.88(11) . . ?
C11 N2 H2N 105.6(15) . . ?
C12 N2 H2N 104.4(15) . . ?
Ni1 N2 H2N 99.8(15) . . ?
C15 N3 C16 108.71(17) . . ?
C14A N3 C16A 112.7(6) . . ?
C15 N3 C14 110.67(16) . . ?
C16 N3 C14 106.95(15) . . ?
C14A N3 C15A 105.4(6) . . ?
C16A N3 C15A 105.0(6) . . ?
C14A N3 Ni1 111.1(4) . . ?
C15 N3 Ni1 111.84(12) . . ?
C16 N3 Ni1 108.67(12) . . ?
C16A N3 Ni1 113.8(4) . . ?
C14 N3 Ni1 109.85(12) . . ?
C15A N3 Ni1 108.1(4) . . ?
C25 N6 C24 108.10(16) . . ?
C25 N6 C23 109.91(15) . . ?
C24 N6 C23 107.15(14) . . ?
C25 N6 Ni2 112.02(11) . . ?
C24 N6 Ni2 108.71(11) . . ?
C23 N6 Ni2 110.80(11) . . ?
C20 N5 C21 110.82(14) . . ?
C20 N5 Ni2 120.39(12) . . ?
C21 N5 Ni2 113.05(11) . . ?
C20 N5 H5N 106.8(13) . . ?
C21 N5 H5N 107.3(14) . . ?
Ni2 N5 H5N 96.5(14) . . ?
C5 C6 C1 119.48(15) . . ?
C5 C6 C8 116.45(14) . . ?
C1 C6 C8 124.06(14) . . ?
C11 C10 C9 114.25(14) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
O1 C1 C2 121.13(14) . . ?
O1 C1 C6 121.16(14) . . ?
C2 C1 C6 117.71(14) . . ?
N5 C20 C19 112.02(15) . . ?
N5 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
N5 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N4 C17 C2 127.62(15) . . ?
N4 C17 H17 116.2 . . ?
C2 C17 H17 116.2 . . ?
N1 C8 C6 128.69(15) . . ?
N1 C8 H8 115.7 . . ?
C6 C8 H8 115.7 . . ?
N1 C9 C10 112.51(14) . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C4 C3 C2 122.63(16) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
N2 C11 C10 111.41(14) . . ?
N2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N4 C18 C19 112.84(14) . . ?
N4 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N4 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C5 C4 C3 116.76(15) . . ?
C5 C4 C7 122.07(16) . . ?
C3 C4 C7 121.17(16) . . ?
C3 C2 C1 120.14(15) . . ?
C3 C2 C17 116.19(15) . . ?
C1 C2 C17 123.68(15) . . ?
N6 C23 C22 115.52(15) . . ?
N6 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
N6 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C4 C5 C6 123.10(16) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C20 C19 C18 114.16(16) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C12 C13 C14 112.08(17) . . ?
C12 C13 C14A 120.3(3) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N5 C21 C22 113.02(16) . . ?
N5 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N5 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 115.16(16) . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C12 C13 113.61(15) . . ?
N2 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C14 C13 114.94(17) . . ?
N3 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
N3 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N3 C14A C13 104.4(6) . . ?
N3 C14A H14C 110.9 . . ?
C13 C14A H14C 110.9 . . ?
N3 C14A H14D 110.9 . . ?
C13 C14A H14D 110.9 . . ?
H14C C14A H14D 108.9 . . ?
N3 C15A H15D 109.5 . . ?
N3 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
N3 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N3 C16A H16D 109.5 . . ?
N3 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
N3 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O6 Cl1 O4 109.36(11) . . ?
O6 Cl1 O3 109.59(10) . . ?
O4 Cl1 O3 108.50(11) . . ?
O6 Cl1 O5 109.51(9) . . ?
O4 Cl1 O5 109.55(11) . . ?
O3 Cl1 O5 110.30(11) . . ?
O10A Cl2 O9A 117.7(15) . . ?
O8 Cl2 O7 112.1(3) . . ?
O8 Cl2 O9 111.3(5) . . ?
O7 Cl2 O9 108.8(4) . . ?
O8 Cl2 O10 108.8(4) . . ?
O7 Cl2 O10 107.26(19) . . ?
O9 Cl2 O10 108.4(4) . . ?
O10A Cl2 O8A 111.1(11) . . ?
O9A Cl2 O8A 109.5(16) . . ?
O10A Cl2 O7A 112.7(8) . . ?
O9A Cl2 O7A 104.5(15) . . ?
O8A Cl2 O7A 99.6(9) . . ?

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 O1 C1 C2 165.02(12) . . . . ?
Ni2 O1 C1 C2 -24.6(2) . . . . ?
Ni1 O1 C1 C6 -15.5(2) . . . . ?
Ni2 O1 C1 C6 154.89(12) . . . . ?
C5 C6 C1 O1 -175.44(15) . . . . ?
C8 C6 C1 O1 3.8(2) . . . . ?
C5 C6 C1 C2 4.0(2) . . . . ?
C8 C6 C1 C2 -176.74(15) . . . . ?
C21 N5 C20 C19 174.64(15) . . . . ?
Ni2 N5 C20 C19 39.5(2) . . . . ?
C18 N4 C17 C2 175.30(16) . . . . ?
Ni2 N4 C17 C2 -3.4(3) . . . . ?
C9 N1 C8 C6 176.79(16) . . . . ?
Ni1 N1 C8 C6 -4.5(2) . . . . ?
C5 C6 C8 N1 -174.05(16) . . . . ?
C1 C6 C8 N1 6.7(3) . . . . ?
C8 N1 C9 C10 138.04(15) . . . . ?
Ni1 N1 C9 C10 -40.77(18) . . . . ?
C11 C10 C9 N1 74.44(19) . . . . ?
C12 N2 C11 C10 175.49(15) . . . . ?
Ni1 N2 C11 C10 40.01(19) . . . . ?
C9 C10 C11 N2 -73.51(19) . . . . ?
C17 N4 C18 C19 144.69(17) . . . . ?
Ni2 N4 C18 C19 -36.6(2) . . . . ?
C2 C3 C4 C5 3.5(3) . . . . ?
C2 C3 C4 C7 -176.50(17) . . . . ?
C4 C3 C2 C1 -2.9(3) . . . . ?
C4 C3 C2 C17 177.17(16) . . . . ?
O1 C1 C2 C3 178.49(15) . . . . ?
C6 C1 C2 C3 -1.0(2) . . . . ?
O1 C1 C2 C17 -1.6(3) . . . . ?
C6 C1 C2 C17 178.97(15) . . . . ?
N4 C17 C2 C3 -163.41(17) . . . . ?
N4 C17 C2 C1 16.6(3) . . . . ?
C25 N6 C23 C22 67.4(2) . . . . ?
C24 N6 C23 C22 -175.35(16) . . . . ?
Ni2 N6 C23 C22 -56.91(18) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C7 C4 C5 C6 179.74(17) . . . . ?
C1 C6 C5 C4 -3.5(3) . . . . ?
C8 C6 C5 C4 177.17(16) . . . . ?
N5 C20 C19 C18 -74.1(2) . . . . ?
N4 C18 C19 C20 72.5(2) . . . . ?
C20 N5 C21 C22 -80.81(19) . . . . ?
Ni2 N5 C21 C22 57.78(18) . . . . ?
N5 C21 C22 C23 -69.5(2) . . . . ?
N6 C23 C22 C21 70.6(2) . . . . ?
C11 N2 C12 C13 -80.36(19) . . . . ?
Ni1 N2 C12 C13 58.85(18) . . . . ?
C14 C13 C12 N2 -71.5(2) . . . . ?
C14A C13 C12 N2 -10.3(4) . . . . ?
C15 N3 C14 C13 62.8(2) . . . . ?
C16 N3 C14 C13 -178.96(18) . . . . ?
Ni1 N3 C14 C13 -61.2(2) . . . . ?
C12 C13 C14 N3 74.6(2) . . . . ?
C16A N3 C14A C13 -60.9(7) . . . . ?
C15A N3 C14A C13 -174.9(5) . . . . ?
Ni1 N3 C14A C13 68.3(6) . . . . ?
C12 C13 C14A N3 -61.1(6) . . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.063

