# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1RR
_database_code_depnum_ccdc_archive 'CCDC 1584718'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C84 H84 N12 Ni6 O36 S12), Ni(O)6, 2(Cl O4) [ + solvent ]'
_chemical_formula_sum            'C168 H120 Cl2 N24 Ni13 O86 S24 [ + solvent ]'
_chemical_formula_weight         5454.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   20.5163(2)
_cell_length_b                   20.5163(2)
_cell_length_c                   38.7061(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14109.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9660
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      64.96

_exptl_crystal_description       Prism
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             5532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    3.389
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84357
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         68.258
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_point_group_measured_fraction_full 0.834
_reflns_number_total             14385
_reflns_number_gt                11650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.639
_reflns_Friedel_fraction_max     0.659
_reflns_Friedel_fraction_full    0.663

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1279P)²+9.0937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3778 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.081(8)
_chemical_absolute_configuration RM
_refine_ls_number_reflns         14385
_refine_ls_number_parameters     952
_refine_ls_number_restraints     976
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1896
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.08311(9) 0.45122(8) -0.48509(5) 0.0589(4) Uani 1 1 d . U . . .
Ni2 Ni 0.66105(8) 0.09831(8) -0.50432(5) 0.0596(4) Uani 1 1 d . U . . .
Ni3 Ni 0.65720(10) 0.10484(9) -0.27187(7) 0.0897(7) Uani 1 1 d . U . . .
Ni4 Ni 1.07495(10) 0.44479(8) -0.26252(6) 0.0769(5) Uani 1 1 d . U . . .
Ni5 Ni 1.333333 0.666667 -0.29530(10) 0.0864(9) Uani 1 3 d S TU P . .
S1 S 1.05978(15) 0.23698(15) -0.42835(7) 0.0703(6) Uani 1 1 d . U . . .
S2 S 0.80537(15) 0.05269(16) -0.58400(7) 0.0747(7) Uani 1 1 d . U . . .
S3 S 0.79787(15) 0.02603(14) -0.43359(8) 0.0715(6) Uani 1 1 d . U . . .
S4 S 0.6814(3) -0.2477(2) -0.58463(9) 0.1045(11) Uani 1 1 d . U . . .
S5 S 0.8228(2) 0.04454(17) -0.32638(9) 0.0937(9) Uani 1 1 d . U . . .
S6 S 1.07236(18) 0.2861(2) -0.17488(8) 0.0961(10) Uani 1 1 d . U . . .
S7 S 1.06180(14) 0.25071(14) -0.32944(7) 0.0719(7) Uani 1 1 d . U . . .
S8 S 1.2907(4) 0.2651(4) -0.17390(11) 0.1394(17) Uani 1 1 d . U . . .
N1 N 1.0688(4) 0.3556(4) -0.45778(19) 0.0543(16) Uani 1 1 d . U . . .
N2 N 0.7241(4) 0.0863(4) -0.5442(2) 0.0565(16) Uani 1 1 d . U . . .
N3 N 0.7100(4) 0.0612(4) -0.4661(2) 0.0564(16) Uani 1 1 d . U . . .
N4 N 0.5897(5) -0.3180(4) -0.5339(2) 0.0668(19) Uani 1 1 d . U . . .
N5 N 0.7331(5) 0.0834(5) -0.2997(3) 0.078(2) Uani 1 1 d . U . . .
N6 N 1.0696(5) 0.3791(5) -0.2196(2) 0.075(2) Uani 1 1 d . U . . .
N7 N 1.0785(4) 0.3697(4) -0.2974(2) 0.0585(16) Uani 1 1 d . U . . .
N8 N 1.3876(6) 0.3243(6) -0.2240(3) 0.094(3) Uani 1 1 d . U . . .
C1 C 1.1944(6) 0.4572(6) -0.4385(3) 0.072(2) Uani 1 1 d . U . . .
C2 C 1.1221(6) 0.3844(6) -0.4287(3) 0.066(2) Uani 1 1 d . U . . .
H2A H 1.097686 0.395030 -0.408774 0.079 Uiso 1 1 calc R U . . .
C3 C 1.1422(6) 0.3246(6) -0.4176(3) 0.069(2) Uani 1 1 d . U . . .
H3A H 1.152715 0.327757 -0.392546 0.082 Uiso 1 1 calc R U . . .
H3B H 1.186633 0.330720 -0.430443 0.082 Uiso 1 1 calc R U . . .
C4 C 1.0346(5) 0.2849(5) -0.4588(2) 0.0543(18) Uani 1 1 d . U . . .
C5 C 0.9724(4) 0.2380(5) -0.4832(3) 0.0571(19) Uani 1 1 d . U . . .
C6 C 0.9214(5) 0.2588(4) -0.4931(3) 0.057(2) Uani 1 1 d . U . . .
H6A H 0.925887 0.303919 -0.484120 0.069 Uiso 1 1 calc R U . . .
C7 C 0.8648(5) 0.2170(5) -0.5154(3) 0.060(2) Uani 1 1 d . U . . .
H7A H 0.831831 0.234253 -0.522614 0.071 Uiso 1 1 calc R U . . .
C8 C 0.8548(4) 0.1501(5) -0.5274(2) 0.0555(19) Uani 1 1 d . U . . .
C9 C 0.9071(4) 0.1272(5) -0.5187(3) 0.058(2) Uani 1 1 d . U . . .
H9A H 0.903552 0.083073 -0.528490 0.069 Uiso 1 1 calc R U . . .
C10 C 0.9643(4) 0.1709(5) -0.4952(2) 0.0549(19) Uani 1 1 d . U . . .
H10A H 0.997674 0.154514 -0.487531 0.066 Uiso 1 1 calc R U . . .
C11 C 0.7907(5) 0.0993(5) -0.5489(3) 0.061(2) Uani 1 1 d . U . . .
C12 C 0.7039(5) -0.0059(6) -0.5886(3) 0.067(2) Uani 1 1 d . U . . .
H12A H 0.689524 -0.013981 -0.613346 0.080 Uiso 1 1 calc R U . . .
H12B H 0.685832 -0.055445 -0.577491 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6711(5) 0.0370(6) -0.5710(3) 0.064(2) Uani 1 1 d . U . . .
H13A H 0.665459 0.069439 -0.588584 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5933(5) -0.0158(6) -0.5554(3) 0.064(2) Uani 1 1 d . U . . .
C15 C 0.7528(5) 0.1925(6) -0.4495(3) 0.068(2) Uani 1 1 d . U . . .
C16 C 0.7397(5) 0.1158(5) -0.4373(3) 0.064(2) Uani 1 1 d . U . . .
H16A H 0.701251 0.097284 -0.418454 0.077 Uiso 1 1 calc R U . . .
C17 C 0.8093(5) 0.1181(5) -0.4238(3) 0.068(2) Uani 1 1 d . U . . .
H17A H 0.814138 0.127304 -0.398578 0.082 Uiso 1 1 calc R U . . .
H17B H 0.854721 0.158383 -0.435313 0.082 Uiso 1 1 calc R U . . .
C18 C 0.7330(5) 0.0155(5) -0.4655(3) 0.0576(19) Uani 1 1 d . U . . .
C19 C 0.7050(5) -0.0533(4) -0.4883(3) 0.0556(19) Uani 1 1 d . U . . .
C20 C 0.7587(5) -0.0652(5) -0.5033(3) 0.058(2) Uani 1 1 d . U . . .
H20A H 0.810773 -0.032285 -0.499192 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7335(6) -0.1288(5) -0.5254(3) 0.065(2) Uani 1 1 d . U . . .
H21A H 0.769249 -0.133660 -0.539137 0.078 Uiso 1 1 calc R U . . .
C22 C 0.6582(6) -0.1839(6) -0.5275(3) 0.066(2) Uani 1 1 d . U . . .
C23 C 0.6069(5) -0.1667(5) -0.5117(3) 0.064(2) Uani 1 1 d . U . . .
H23A H 0.554514 -0.200894 -0.514292 0.077 Uiso 1 1 calc R U . . .
C24 C 0.6292(5) -0.1034(5) -0.4928(3) 0.061(2) Uani 1 1 d . U . . .
H24A H 0.592797 -0.093484 -0.482663 0.073 Uiso 1 1 calc R U . . .
C25 C 0.6394(6) -0.2527(6) -0.5449(3) 0.070(2) Uani 1 1 d . U . . .
C26 C 0.6432(10) -0.3481(8) -0.5865(4) 0.108(4) Uani 1 1 d . U . . .
H26A H 0.623500 -0.367935 -0.609819 0.129 Uiso 1 1 calc R U . . .
H26B H 0.681835 -0.361649 -0.580303 0.129 Uiso 1 1 calc R U . . .
C27 C 0.5766(7) -0.3800(6) -0.5584(3) 0.076(3) Uani 1 1 d . U . . .
H27A H 0.526568 -0.400492 -0.570006 0.091 Uiso 1 1 calc R U . . .
C28 C 0.5817(5) -0.4410(5) -0.5396(3) 0.062(2) Uani 1 1 d . U . . .
C29 C 0.6056(8) -0.0166(6) -0.3187(4) 0.092(3) Uani 1 1 d . U . . .
C30 C 0.6907(7) 0.0342(6) -0.3283(3) 0.087(3) Uani 1 1 d . U . . .
H30A H 0.694237 0.066326 -0.348445 0.104 Uiso 1 1 calc R U . . .
C31 C 0.7227(7) -0.0154(6) -0.3392(3) 0.089(3) Uani 1 1 d . U . . .
H31A H 0.717478 -0.025170 -0.364376 0.106 Uiso 1 1 calc R U . . .
H31B H 0.698410 -0.063959 -0.326612 0.106 Uiso 1 1 calc R U . . .
C32 C 0.7958(6) 0.0911(5) -0.2958(3) 0.072(2) Uani 1 1 d . U . . .
C33 C 0.8570(5) 0.1455(5) -0.2724(3) 0.064(2) Uani 1 1 d . U . . .
C34 C 0.9086(6) 0.1268(6) -0.2576(3) 0.075(3) Uani 1 1 d . U . . .
H34A H 0.906330 0.080349 -0.262543 0.090 Uiso 1 1 calc R U . . .
C35 C 0.9626(5) 0.1791(6) -0.2355(3) 0.069(2) Uani 1 1 d . U . . .
H35A H 0.996448 0.166744 -0.224543 0.083 Uiso 1 1 calc R U . . .
C36 C 0.9699(5) 0.2505(6) -0.2285(3) 0.066(2) Uani 1 1 d . U . . .
C37 C 0.9165(6) 0.2637(6) -0.2425(3) 0.071(2) Uani 1 1 d . U . . .
H37A H 0.917670 0.309367 -0.236817 0.085 Uiso 1 1 calc R U . . .
C38 C 0.8616(5) 0.2143(5) -0.2642(3) 0.066(2) Uani 1 1 d . U . . .
H38A H 0.826382 0.226562 -0.273817 0.079 Uiso 1 1 calc R U . . .
C39 C 1.0350(6) 0.3084(7) -0.2104(3) 0.074(2) Uani 1 1 d . U . . .
C40 C 1.1529(7) 0.3757(8) -0.1766(4) 0.092(3) Uani 1 1 d . U . . .
H40A H 1.170199 0.394881 -0.152930 0.110 Uiso 1 1 calc R U . . .
H40B H 1.194047 0.373137 -0.188761 0.110 Uiso 1 1 calc R U . . .
C41 C 1.1321(6) 0.4288(7) -0.1963(3) 0.080(3) Uani 1 1 d . U . . .
H41A H 1.114077 0.453353 -0.179469 0.097 Uiso 1 1 calc R U . . .
C42 C 1.1959(6) 0.4892(6) -0.2180(3) 0.078(3) Uani 1 1 d . U . . .
C43 C 0.9604(6) 0.3701(6) -0.3127(3) 0.077(3) Uani 1 1 d . U . . .
C44 C 1.0244(6) 0.3586(6) -0.3258(3) 0.073(2) Uani 1 1 d . U . . .
H44A H 1.051937 0.395512 -0.344682 0.088 Uiso 1 1 calc R U . . .
C45 C 0.9934(6) 0.2773(6) -0.3399(3) 0.075(3) Uani 1 1 d . U . . .
H45A H 0.986059 0.276198 -0.365210 0.089 Uiso 1 1 calc R U . . .
H45B H 0.944445 0.242438 -0.328956 0.089 Uiso 1 1 calc R U . . .
C46 C 1.1010(5) 0.3224(5) -0.2979(3) 0.0569(19) Uani 1 1 d . U . . .
C47 C 1.1595(5) 0.3218(5) -0.2751(2) 0.0585(19) Uani 1 1 d . U . . .
C48 C 1.2278(5) 0.3872(5) -0.2695(3) 0.060(2) Uani 1 1 d . U . . .
H48A H 1.236917 0.433556 -0.279200 0.072 Uiso 1 1 calc R U . . .
C49 C 1.2814(6) 0.3841(6) -0.2502(3) 0.073(3) Uani 1 1 d . U . . .
H49A H 1.329024 0.427999 -0.246848 0.087 Uiso 1 1 calc R U . . .
C50 C 1.2653(6) 0.3142(6) -0.2350(3) 0.070(2) Uani 1 1 d . U . . .
C51 C 1.1980(6) 0.2513(5) -0.2409(3) 0.064(2) Uani 1 1 d . U . . .
H51A H 1.187518 0.204894 -0.230659 0.077 Uiso 1 1 calc R U . . .
C52 C 1.1453(5) 0.2542(5) -0.2613(3) 0.062(2) Uani 1 1 d . U . . .
H52A H 1.099022 0.209621 -0.266077 0.075 Uiso 1 1 calc R U . . .
C53 C 1.3207(8) 0.3066(8) -0.2153(4) 0.095(3) Uani 1 1 d . U . . .
C54 C 1.3653(11) 0.2503(11) -0.1749(5) 0.129(5) Uani 1 1 d . U . . .
H54A H 1.384984 0.254228 -0.151165 0.155 Uiso 1 1 calc R U . . .
H54B H 1.348420 0.198838 -0.183478 0.155 Uiso 1 1 calc R U . . .
C55 C 1.4262(9) 0.3059(9) -0.1975(4) 0.110(4) Uani 1 1 d . U . . .
H55A H 1.459828 0.352124 -0.183862 0.132 Uiso 1 1 calc R U . . .
C56 C 1.4707(10) 0.2809(9) -0.2150(6) 0.114(4) Uani 1 1 d . U . . .
Cl1 Cl 0.000000 0.000000 -0.53526(11) 0.0529(8) Uani 1 3 d S TU P . .
Cl2 Cl 1.000000 0.000000 -0.22590(11) 0.0565(8) Uani 1 3 d S TU P . .
O1 O 1.2526(5) 0.4793(6) -0.4220(3) 0.109(3) Uani 1 1 d . U . . .
O2 O 1.1876(4) 0.4928(4) -0.46415(18) 0.0696(16) Uani 1 1 d . U . . .
O3 O 0.5490(4) -0.0692(5) -0.5742(2) 0.088(2) Uani 1 1 d . U . . .
O4 O 0.5807(3) -0.0014(4) -0.52564(19) 0.0638(15) Uani 1 1 d . U . . .
O5 O 0.7918(4) 0.2473(4) -0.4295(2) 0.085(2) Uani 1 1 d . U . . .
O6 O 0.7293(3) 0.1977(3) -0.47837(19) 0.0644(15) Uani 1 1 d . U . . .
O7 O 0.5748(3) -0.4423(3) -0.50735(17) 0.0588(14) Uani 1 1 d . U . . .
O8 O 0.5902(5) -0.4883(4) -0.5561(2) 0.083(2) Uani 1 1 d . U . . .
O9 O 1.1176(4) 0.5579(4) -0.5032(2) 0.082(2) Uani 1 1 d . U . . .
O10 O 1.0439(5) 0.4774(4) -0.4394(2) 0.087(2) Uani 1 1 d . U . . .
O11 O 0.6315(5) 0.1599(4) -0.5379(2) 0.086(2) Uani 1 1 d . U . . .
O12 O 0.5778(4) 0.0878(5) -0.4714(2) 0.083(2) Uani 1 1 d . U . . .
O13 O 0.5663(6) -0.0687(6) -0.3387(3) 0.137(4) Uani 1 1 d . U . . .
O14 O 0.5817(4) 0.0050(4) -0.2943(3) 0.092(2) Uani 1 1 d . U . . .
O15 O 1.1799(4) 0.5039(4) -0.2455(2) 0.085(2) Uani 1 1 d . U . . .
O16 O 1.2600(4) 0.5223(5) -0.2038(2) 0.096(2) Uani 1 1 d . U . . .
O17 O 0.9046(5) 0.3467(5) -0.3303(3) 0.109(3) Uani 1 1 d . U . . .
O18 O 0.9713(4) 0.4027(4) -0.2843(2) 0.0806(19) Uani 1 1 d . U . . .
O19 O 1.4847(5) 0.2811(5) -0.2446(3) 0.104(3) Uani 1 1 d . U . . .
O20 O 1.4893(9) 0.2397(9) -0.1908(4) 0.178(6) Uani 1 1 d . U . . .
O21 O 0.6606(6) 0.1629(6) -0.3169(3) 0.119(3) Uani 1 1 d . U . . .
O22 O 0.5663(5) 0.1125(5) -0.2539(3) 0.110(3) Uani 1 1 d . U . . .
O23 O 1.0417(7) 0.5070(7) -0.2309(4) 0.148(4) Uani 1 1 d . U . . .
O24 O 1.1040(6) 0.5244(5) -0.3017(3) 0.117(3) Uani 1 1 d . U . . .
O25 O 1.2545(6) 0.5814(6) -0.3270(3) 0.119(3) Uani 1 1 d . U . . .
O26 O 1.2460(4) 0.6556(4) -0.2642(2) 0.087(2) Uani 1 1 d . U . . .
O27 O 0.000000 0.000000 -0.5700(8) 0.183(7) Uani 1 3 d S TU P . .
O28 O 0.0306(5) -0.0431(5) -0.5252(4) 0.120(3) Uani 1 1 d . U . . .
O29 O 1.000000 0.000000 -0.1876(6) 0.153(6) Uani 1 3 d S TU P . .
O30 O 0.9276(4) -0.0234(5) -0.2376(3) 0.103(3) Uani 1 1 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 O2 2.038(7) . ?
Ni1 O7 2.039(6) 3_765 ?
Ni1 O9 2.058(7) . ?
Ni1 N4 2.114(9) 3_765 ?
Ni1 N1 2.116(7) . ?
Ni1 O10 2.121(8) . ?
Ni2 O4 2.052(7) . ?
Ni2 O12 2.055(7) . ?
Ni2 O6 2.067(6) . ?
Ni2 O11 2.103(8) . ?
Ni2 N2 2.106(8) . ?
Ni2 N3 2.131(8) . ?
Ni3 O14 2.044(8) . ?
Ni3 O19 2.063(10) 2_645 ?
Ni3 O22 2.068(10) . ?
Ni3 O21 2.092(11) . ?
Ni3 N5 2.112(11) . ?
Ni3 N8 2.151(13) 2_645 ?
Ni4 O15 1.982(7) . ?
Ni4 O18 2.036(8) . ?
Ni4 N7 2.076(8) . ?
Ni4 O24 2.085(10) . ?
Ni4 N6 2.106(10) . ?
Ni4 O23 2.113(11) . ?
Ni5 O26 2.074(9) 3_775 ?
Ni5 O26 2.074(9) 2_755 ?
Ni5 O26 2.074(9) . ?
Ni5 O25 2.087(10) 3_775 ?
Ni5 O25 2.087(10) 2_755 ?
Ni5 O25 2.087(10) . ?
S1 C4 1.770(9) . ?
S1 C3 1.795(11) . ?
S2 C11 1.773(10) . ?
S2 C12 1.819(10) . ?
S3 C18 1.748(10) . ?
S3 C17 1.822(10) . ?
S4 C25 1.740(11) . ?
S4 C26 1.803(14) . ?
S5 C32 1.774(11) . ?
S5 C31 1.857(13) . ?
S6 C39 1.742(12) . ?
S6 C40 1.754(14) . ?
S7 C46 1.765(9) . ?
S7 C45 1.789(12) . ?
S8 C54 1.70(2) . ?
S8 C53 1.775(16) . ?
N1 C4 1.257(11) . ?
N1 C2 1.474(12) . ?
N2 C11 1.268(12) . ?
N2 C13 1.475(13) . ?
N3 C18 1.242(11) . ?
N3 C16 1.478(12) . ?
N4 C25 1.285(13) . ?
N4 C27 1.498(13) . ?
N5 C32 1.225(14) . ?
N5 C30 1.457(15) . ?
N6 C39 1.307(15) . ?
N6 C41 1.481(14) . ?
N7 C46 1.267(12) . ?
N7 C44 1.494(13) . ?
N8 C53 1.277(17) . ?
N8 C55 1.455(17) . ?
C1 O1 1.224(13) . ?
C1 O2 1.281(13) . ?
C1 C2 1.536(15) . ?
C2 C3 1.536(13) . ?
C4 C5 1.490(13) . ?
C5 C6 1.367(12) . ?
C5 C10 1.380(12) . ?
C6 C7 1.352(14) . ?
C7 C8 1.365(13) . ?
C8 C9 1.411(12) . ?
C8 C11 1.462(14) . ?
C9 C10 1.397(13) . ?
C12 C13 1.512(14) . ?
C13 C14 1.533(14) . ?
C14 O4 1.248(12) . ?
C14 O3 1.249(13) . ?
C15 O6 1.242(13) . ?
C15 O5 1.267(12) . ?
C15 C16 1.534(14) . ?
C16 C17 1.500(14) . ?
C18 C19 1.513(13) . ?
C19 C20 1.372(13) . ?
C19 C24 1.381(12) . ?
C20 C21 1.423(14) . ?
C21 C22 1.387(14) . ?
C22 C23 1.408(15) . ?
C22 C25 1.432(15) . ?
C23 C24 1.356(14) . ?
C26 C27 1.608(18) . ?
C27 C28 1.496(16) . ?
C28 O8 1.245(12) . ?
C28 O7 1.255(12) . ?
C29 O13 1.238(16) . ?
C29 O14 1.242(17) . ?
C29 C30 1.567(18) . ?
C30 C31 1.520(18) . ?
C32 C33 1.499(15) . ?
C33 C38 1.403(14) . ?
C33 C34 1.416(14) . ?
C34 C35 1.386(16) . ?
C35 C36 1.421(15) . ?
C36 C37 1.365(15) . ?
C36 C39 1.450(15) . ?
C37 C38 1.365(15) . ?
C40 C41 1.555(18) . ?
C41 C42 1.527(17) . ?
C42 O15 1.196(14) . ?
C42 O16 1.264(14) . ?
C43 O17 1.205(14) . ?
C43 O18 1.245(15) . ?
C43 C44 1.533(17) . ?
C44 C45 1.557(15) . ?
C46 C47 1.496(14) . ?
C47 C52 1.375(13) . ?
C47 C48 1.389(12) . ?
C48 C49 1.356(15) . ?
C49 C50 1.429(15) . ?
C50 C51 1.357(14) . ?
C50 C53 1.440(17) . ?
C51 C52 1.366(15) . ?
C54 C55 1.49(2) . ?
C55 C56 1.42(2) . ?
C56 O19 1.18(2) . ?
C56 O20 1.44(2) . ?
Cl1 O27 1.35(3) . ?
Cl1 O28 1.373(8) . ?
Cl1 O28 1.373(8) 2 ?
Cl1 O28 1.373(8) 3 ?
Cl2 O30 1.390(8) . ?
Cl2 O30 1.390(8) 3_765 ?
Cl2 O30 1.390(8) 2_645 ?
Cl2 O29 1.48(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
O2 Ni1 O7 171.8(3) . 3_765 ?
O2 Ni1 O9 87.7(3) . . ?
O7 Ni1 O9 84.3(3) 3_765 . ?
O2 Ni1 N4 103.8(3) . 3_765 ?
O7 Ni1 N4 78.3(3) 3_765 3_765 ?
O9 Ni1 N4 93.8(3) . 3_765 ?
O2 Ni1 N1 79.6(3) . . ?
O7 Ni1 N1 108.3(3) 3_765 . ?
O9 Ni1 N1 166.2(3) . . ?
N4 Ni1 N1 94.4(3) 3_765 . ?
O2 Ni1 O10 90.8(3) . . ?
O7 Ni1 O10 87.6(3) 3_765 . ?
O9 Ni1 O10 89.2(3) . . ?
N4 Ni1 O10 165.2(3) 3_765 . ?
N1 Ni1 O10 85.6(3) . . ?
O4 Ni2 O12 86.2(3) . . ?
O4 Ni2 O6 171.6(3) . . ?
O12 Ni2 O6 85.4(3) . . ?
O4 Ni2 O11 91.2(3) . . ?
O12 Ni2 O11 88.4(3) . . ?
O6 Ni2 O11 87.9(3) . . ?
O4 Ni2 N2 79.8(3) . . ?
O12 Ni2 N2 165.8(3) . . ?
O6 Ni2 N2 108.6(3) . . ?
O11 Ni2 N2 89.7(3) . . ?
O4 Ni2 N3 102.1(3) . . ?
O12 Ni2 N3 92.7(3) . . ?
O6 Ni2 N3 78.9(3) . . ?
O11 Ni2 N3 166.7(3) . . ?
N2 Ni2 N3 92.4(3) . . ?
O14 Ni3 O19 170.8(4) . 2_645 ?
O14 Ni3 O22 87.6(4) . . ?
O19 Ni3 O22 83.5(4) 2_645 . ?
O14 Ni3 O21 90.5(4) . . ?
O19 Ni3 O21 92.1(5) 2_645 . ?
O22 Ni3 O21 90.6(5) . . ?
O14 Ni3 N5 81.0(4) . . ?
O19 Ni3 N5 108.1(4) 2_645 . ?
O22 Ni3 N5 166.7(4) . . ?
O21 Ni3 N5 82.9(4) . . ?
O14 Ni3 N8 99.5(4) . 2_645 ?
O19 Ni3 N8 78.8(4) 2_645 2_645 ?
O22 Ni3 N8 94.9(5) . 2_645 ?
O21 Ni3 N8 168.8(4) . 2_645 ?
N5 Ni3 N8 93.6(4) . 2_645 ?
O15 Ni4 O18 169.1(3) . . ?
O15 Ni4 N7 103.9(3) . . ?
O18 Ni4 N7 80.3(3) . . ?
O15 Ni4 O24 88.0(4) . . ?
O18 Ni4 O24 81.9(4) . . ?
N7 Ni4 O24 90.3(4) . . ?
O15 Ni4 N6 79.8(3) . . ?
O18 Ni4 N6 110.3(3) . . ?
N7 Ni4 N6 92.7(3) . . ?
O24 Ni4 N6 167.8(4) . . ?
O15 Ni4 O23 91.0(4) . . ?
O18 Ni4 O23 85.0(4) . . ?
N7 Ni4 O23 165.1(4) . . ?
O24 Ni4 O23 90.0(5) . . ?
N6 Ni4 O23 90.0(5) . . ?
O26 Ni5 O26 89.7(3) 3_775 2_755 ?
O26 Ni5 O26 89.7(3) 3_775 . ?
O26 Ni5 O26 89.7(3) 2_755 . ?
O26 Ni5 O25 89.1(4) 3_775 3_775 ?
O26 Ni5 O25 177.6(4) 2_755 3_775 ?
O26 Ni5 O25 92.3(4) . 3_775 ?
O26 Ni5 O25 92.3(4) 3_775 2_755 ?
O26 Ni5 O25 89.1(4) 2_755 2_755 ?
O26 Ni5 O25 177.6(4) . 2_755 ?
O25 Ni5 O25 88.9(5) 3_775 2_755 ?
O26 Ni5 O25 177.6(4) 3_775 . ?
O26 Ni5 O25 92.3(4) 2_755 . ?
O26 Ni5 O25 89.1(4) . . ?
O25 Ni5 O25 88.9(5) 3_775 . ?
O25 Ni5 O25 88.9(5) 2_755 . ?
C4 S1 C3 89.3(4) . . ?
C11 S2 C12 89.1(5) . . ?
C18 S3 C17 88.3(4) . . ?
C25 S4 C26 92.8(6) . . ?
C32 S5 C31 89.7(6) . . ?
C39 S6 C40 90.2(6) . . ?
C46 S7 C45 90.1(5) . . ?
C54 S8 C53 86.5(8) . . ?
C4 N1 C2 111.2(8) . . ?
C4 N1 Ni1 142.4(7) . . ?
C2 N1 Ni1 106.2(6) . . ?
C11 N2 C13 113.1(8) . . ?
C11 N2 Ni2 137.7(7) . . ?
C13 N2 Ni2 108.1(5) . . ?
C18 N3 C16 112.9(8) . . ?
C18 N3 Ni2 135.0(7) . . ?
C16 N3 Ni2 110.0(6) . . ?
C25 N4 C27 112.8(9) . . ?
C25 N4 Ni1 135.9(8) . 2_645 ?
C27 N4 Ni1 107.1(6) . 2_645 ?
C32 N5 C30 113.9(11) . . ?
C32 N5 Ni3 138.3(9) . . ?
C30 N5 Ni3 106.6(8) . . ?
C39 N6 C41 113.6(10) . . ?
C39 N6 Ni4 138.8(8) . . ?
C41 N6 Ni4 106.8(7) . . ?
C46 N7 C44 113.5(8) . . ?
C46 N7 Ni4 137.7(7) . . ?
C44 N7 Ni4 107.0(6) . . ?
C53 N8 C55 112.9(13) . . ?
C53 N8 Ni3 135.7(10) . 3_765 ?
C55 N8 Ni3 108.3(9) . 3_765 ?
O1 C1 O2 123.9(11) . . ?
O1 C1 C2 121.3(10) . . ?
O2 C1 C2 114.8(9) . . ?
N1 C2 C1 111.3(8) . . ?
N1 C2 C3 109.5(8) . . ?
C1 C2 C3 109.4(8) . . ?
C2 C3 S1 104.0(7) . . ?
N1 C4 C5 124.7(8) . . ?
N1 C4 S1 118.1(7) . . ?
C5 C4 S1 117.2(6) . . ?
C6 C5 C10 119.2(9) . . ?
C6 C5 C4 121.2(8) . . ?
C10 C5 C4 119.7(8) . . ?
C7 C6 C5 121.9(8) . . ?
C6 C7 C8 120.3(8) . . ?
C7 C8 C9 119.7(8) . . ?
C7 C8 C11 122.7(8) . . ?
C9 C8 C11 117.6(8) . . ?
C10 C9 C8 118.4(8) . . ?
C5 C10 C9 120.2(8) . . ?
N2 C11 C8 124.1(9) . . ?
N2 C11 S2 116.9(8) . . ?
C8 C11 S2 119.0(7) . . ?
C13 C12 S2 105.4(7) . . ?
N2 C13 C12 109.1(8) . . ?
N2 C13 C14 111.0(8) . . ?
C12 C13 C14 112.1(8) . . ?
O4 C14 O3 126.8(9) . . ?
O4 C14 C13 117.4(9) . . ?
O3 C14 C13 115.7(10) . . ?
O6 C15 O5 125.1(10) . . ?
O6 C15 C16 119.3(9) . . ?
O5 C15 C16 115.5(10) . . ?
N3 C16 C17 108.2(8) . . ?
N3 C16 C15 109.9(8) . . ?
C17 C16 C15 113.6(8) . . ?
C16 C17 S3 105.5(6) . . ?
N3 C18 C19 125.6(9) . . ?
N3 C18 S3 118.2(8) . . ?
C19 C18 S3 115.9(6) . . ?
C20 C19 C24 121.3(9) . . ?
C20 C19 C18 116.8(8) . . ?
C24 C19 C18 121.9(8) . . ?
C19 C20 C21 117.6(8) . . ?
C22 C21 C20 121.9(9) . . ?
C21 C22 C23 116.0(9) . . ?
C21 C22 C25 118.2(10) . . ?
C23 C22 C25 125.8(9) . . ?
C24 C23 C22 122.6(9) . . ?
C23 C24 C19 119.7(9) . . ?
N4 C25 C22 123.7(10) . . ?
N4 C25 S4 117.7(8) . . ?
C22 C25 S4 118.4(8) . . ?
C27 C26 S4 103.4(8) . . ?
C28 C27 N4 110.2(9) . . ?
C28 C27 C26 105.5(10) . . ?
N4 C27 C26 109.1(9) . . ?
O8 C28 O7 123.4(10) . . ?
O8 C28 C27 120.0(9) . . ?
O7 C28 C27 116.6(9) . . ?
O13 C29 O14 125.5(13) . . ?
O13 C29 C30 116.9(14) . . ?
O14 C29 C30 116.9(11) . . ?
N5 C30 C31 111.6(11) . . ?
N5 C30 C29 111.1(11) . . ?
C31 C30 C29 109.4(10) . . ?
C30 C31 S5 100.8(8) . . ?
N5 C32 C33 127.2(10) . . ?
N5 C32 S5 116.1(9) . . ?
C33 C32 S5 115.7(8) . . ?
C38 C33 C34 119.9(10) . . ?
C38 C33 C32 119.7(9) . . ?
C34 C33 C32 120.3(9) . . ?
C35 C34 C33 117.1(10) . . ?
C34 C35 C36 123.2(10) . . ?
C37 C36 C35 116.7(10) . . ?
C37 C36 C39 122.1(10) . . ?
C35 C36 C39 121.0(9) . . ?
C38 C37 C36 122.9(11) . . ?
C37 C38 C33 120.0(9) . . ?
N6 C39 C36 122.9(10) . . ?
N6 C39 S6 116.2(9) . . ?
C36 C39 S6 120.9(9) . . ?
C41 C40 S6 107.9(8) . . ?
N6 C41 C42 108.6(9) . . ?
N6 C41 C40 105.2(10) . . ?
C42 C41 C40 114.4(9) . . ?
O15 C42 O16 126.4(12) . . ?
O15 C42 C41 117.5(10) . . ?
O16 C42 C41 115.9(11) . . ?
O17 C43 O18 126.3(12) . . ?
O17 C43 C44 117.9(12) . . ?
O18 C43 C44 115.8(10) . . ?
N7 C44 C43 111.2(9) . . ?
N7 C44 C45 107.3(8) . . ?
C43 C44 C45 111.0(8) . . ?
C44 C45 S7 106.5(7) . . ?
N7 C46 C47 126.7(9) . . ?
N7 C46 S7 117.4(8) . . ?
C47 C46 S7 115.8(6) . . ?
C52 C47 C48 121.1(9) . . ?
C52 C47 C46 118.1(8) . . ?
C48 C47 C46 120.7(8) . . ?
C49 C48 C47 119.4(9) . . ?
C48 C49 C50 119.2(9) . . ?
C51 C50 C49 120.1(10) . . ?
C51 C50 C53 117.9(10) . . ?
C49 C50 C53 121.8(11) . . ?
C50 C51 C52 120.4(9) . . ?
C51 C52 C47 119.7(9) . . ?
N8 C53 C50 128.7(14) . . ?
N8 C53 S8 116.1(11) . . ?
C50 C53 S8 115.2(10) . . ?
C55 C54 S8 111.3(12) . . ?
C56 C55 N8 106.8(14) . . ?
C56 C55 C54 116.7(15) . . ?
N8 C55 C54 104.8(12) . . ?
O19 C56 C55 131.4(17) . . ?
O19 C56 O20 120.0(17) . . ?
C55 C56 O20 107.9(17) . . ?
O27 Cl1 O28 106.5(6) . . ?
O27 Cl1 O28 106.5(6) . 2 ?
O28 Cl1 O28 112.3(5) . 2 ?
O27 Cl1 O28 106.5(6) . 3 ?
O28 Cl1 O28 112.3(5) . 3 ?
O28 Cl1 O28 112.3(5) 2 3 ?
O30 Cl2 O30 109.9(5) . 3_765 ?
O30 Cl2 O30 109.9(5) . 2_645 ?
O30 Cl2 O30 109.9(5) 3_765 2_645 ?
O30 Cl2 O29 109.1(5) . . ?
O30 Cl2 O29 109.1(5) 3_765 . ?
O30 Cl2 O29 109.1(5) 2_645 . ?
C1 O2 Ni1 117.4(7) . . ?
C14 O4 Ni2 116.7(6) . . ?
C15 O6 Ni2 116.9(6) . . ?
C28 O7 Ni1 118.2(6) . 2_645 ?
C29 O14 Ni3 116.3(8) . . ?
C42 O15 Ni4 119.5(8) . . ?
C43 O18 Ni4 117.6(8) . . ?
C56 O19 Ni3 109.5(11) . 3_765 ?

_refine_diff_density_max         1.065
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_1SS
_database_code_depnum_ccdc_archive 'CCDC 1584719'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C84 H60 N12 Ni6 O36 S12), Ni O6, 2(Cl O4) [+ solvent] '
_chemical_formula_sum            'C168 H120 Cl2 N24 Ni13 O86 S24 [+ solvent] '
_chemical_formula_weight         5454.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   20.5789(5)
_cell_length_b                   20.5789(5)
_cell_length_c                   38.9048(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14268.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      67.68

_exptl_crystal_description       Prism
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             5532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    3.352
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96852
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         68.433
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             16449
_reflns_number_gt                13898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.934

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1778P)²+0.3704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5733 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.072(7)
_chemical_absolute_configuration RM
_refine_ls_number_reflns         16449
_refine_ls_number_parameters     952
_refine_ls_number_restraints     976
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2278
_refine_ls_wR_factor_gt          0.2150
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

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
Cl1 Cl 1.0000 1.0000 0.65454(11) 0.0731(8) Uani 1 3 d S TU P . .
Cl2 Cl 1.0000 0.0000 0.34431(10) 0.0715(7) Uani 1 3 d S TU P . .
Ni1 Ni 0.56332(9) 0.66105(9) 0.62224(5) 0.0773(4) Uani 1 1 d . U . . .
Ni2 Ni 0.91904(10) 0.55059(9) 0.60391(4) 0.0762(4) Uani 1 1 d . U . . .
Ni3 Ni 0.63085(9) 0.07370(10) 0.38085(5) 0.0831(5) Uani 1 1 d . U . . .
Ni4 Ni 0.55340(10) -0.34349(10) 0.39212(7) 0.0945(6) Uani 1 1 d . U . . .
Ni5 Ni 0.6667 0.3333 0.41307(11) 0.1146(11) Uani 1 3 d S TU P . .
N1 N 0.6493(5) 0.7092(4) 0.5844(2) 0.0710(15) Uani 1 1 d . U . . .
N2 N 0.9092(5) 0.5908(5) 0.6519(2) 0.0802(17) Uani 1 1 d . U . . .
N3 N 0.9324(5) 0.6434(5) 0.57631(18) 0.0735(16) Uani 1 1 d . U . . .
N4 N 1.2762(5) 0.9129(5) 0.6628(2) 0.0781(17) Uani 1 1 d . U . . .
N5 N 0.9211(4) -0.3688(4) 0.41698(19) 0.0680(14) Uani 1 1 d . U . . .
N6 N 0.6125(7) -0.3263(7) 0.3431(3) 0.104(2) Uani 1 1 d . U . . .
N7 N 0.6513(5) -0.2681(5) 0.4189(2) 0.0838(18) Uani 1 1 d . U . . .
N8 N 0.6916(5) 0.0665(4) 0.3393(2) 0.0784(17) Uani 1 1 d . U . . .
S1 S 0.77252(17) 0.79891(16) 0.55234(7) 0.0880(6) Uani 1 1 d . U . . .
S2 S 0.9286(3) 0.6821(3) 0.70312(8) 0.1196(12) Uani 1 1 d . U . . .
S3 S 0.94249(18) 0.76346(19) 0.54784(7) 0.0918(7) Uani 1 1 d . U . . .
S4 S 1.1959(2) 0.94640(19) 0.70263(7) 0.0998(8) Uani 1 1 d . U . . .
S5 S 0.93761(14) -0.24994(14) 0.44812(6) 0.0828(6) Uani 1 1 d . U . . .
S6 S 0.7026(4) -0.2731(5) 0.29272(10) 0.160(2) Uani 1 1 d . U . . .
S7 S 0.7797(2) -0.1780(2) 0.44574(9) 0.1010(8) Uani 1 1 d . U . . .
S8 S 0.7875(2) 0.06932(18) 0.29428(7) 0.1040(9) Uani 1 1 d . U . . .
O1 O 0.5449(5) 0.7901(5) 0.5469(3) 0.100(2) Uani 1 1 d . U . . .
O2 O 0.5323(4) 0.7288(4) 0.5965(2) 0.0843(16) Uani 1 1 d . U . . .
O3 O 1.0776(5) 0.5900(5) 0.6752(2) 0.095(2) Uani 1 1 d . U . . .
O4 O 1.0172(4) 0.5746(3) 0.62588(16) 0.0726(13) Uani 1 1 d . U . . .
O5 O 0.7510(7) 0.5232(8) 0.5402(3) 0.125(3) Uani 1 1 d . U . . .
O6 O 0.8142(5) 0.5091(4) 0.58304(19) 0.0880(17) Uani 1 1 d . U . . .
O7 O 1.4189(4) 1.0007(4) 0.6440(2) 0.0810(15) Uani 1 1 d . U . . .
O8 O 1.4509(6) 1.0697(7) 0.6902(3) 0.118(3) Uani 1 1 d . U . . .
O9 O 0.4736(5) 0.6302(6) 0.6547(3) 0.110(2) Uani 1 1 d . U . . .
O10 O 0.4905(5) 0.5785(4) 0.5893(2) 0.104(2) Uani 1 1 d . U . . .
O11 O 0.9583(6) 0.5234(5) 0.5586(2) 0.100(2) Uani 1 1 d . U . . .
O12 O 0.8839(5) 0.4432(4) 0.6214(2) 0.0941(19) Uani 1 1 d . U . . .
O13 O 1.0928(6) -0.3475(6) 0.4499(3) 0.125(3) Uani 1 1 d . U . . .
O14 O 1.0292(4) -0.3994(4) 0.4036(2) 0.0890(18) Uani 1 1 d . U . . .
O15 O 0.5163(5) -0.2833(5) 0.3649(3) 0.110(2) Uani 1 1 d . U . . .
O16 O 0.5062(10) -0.2460(11) 0.3126(5) 0.176(6) Uani 1 1 d . U . . .
O17 O 0.6362(8) -0.4313(7) 0.4608(4) 0.142(4) Uani 1 1 d . U . . .
O18 O 0.5774(6) -0.4172(5) 0.4154(3) 0.108(2) Uani 1 1 d . U . . .
O19 O 0.7417(6) 0.2583(5) 0.3219(2) 0.107(2) Uani 1 1 d . U . . .
O20 O 0.6768(5) 0.1793(5) 0.3635(2) 0.0914(19) Uani 1 1 d . U . . .
O21 O 0.5379(6) 0.0437(9) 0.3516(4) 0.156(4) Uani 1 1 d . U . . .
O22 O 0.5784(7) 0.1028(7) 0.4189(4) 0.135(4) Uani 1 1 d . U . . .
O23 O 0.4534(7) -0.4348(6) 0.3748(4) 0.132(3) Uani 1 1 d . U . . .
O24 O 0.4956(6) -0.3400(6) 0.4342(4) 0.124(3) Uani 1 1 d . U . . .
O25 O 0.7423(9) 0.4201(9) 0.4421(3) 0.157(5) Uani 1 1 d . U . . .
O26 O 0.7576(5) 0.3462(5) 0.3810(2) 0.0926(18) Uani 1 1 d . U . . .
O27 O 1.0722(6) 1.0307(6) 0.6423(5) 0.145(4) Uani 1 1 d . U . . .
O28 O 1.0000 1.0000 0.6891(10) 0.202(9) Uani 1 3 d S TU P . .
O29 O 1.0000 0.0000 0.3094(8) 0.176(8) Uani 1 3 d S TU P . .
O30 O 0.9507(6) -0.0729(5) 0.3553(4) 0.126(3) Uani 1 1 d . U . . .
C1 C 0.5618(7) 0.7524(6) 0.5676(3) 0.081(2) Uani 1 1 d . U . . .
C2 C 0.6239(6) 0.7387(5) 0.5562(3) 0.0779(19) Uani 1 1 d . U . . .
H2A H 0.6043 0.7008 0.5373 0.094 Uiso 1 1 calc R U . . .
C3 C 0.6920(7) 0.8102(6) 0.5428(2) 0.081(2) Uani 1 1 d . U . . .
H3A H 0.6966 0.8550 0.5545 0.097 Uiso 1 1 calc R U . . .
H3B H 0.6876 0.8156 0.5177 0.097 Uiso 1 1 calc R U . . .
C4 C 0.7172(5) 0.7324(5) 0.5835(2) 0.0732(18) Uani 1 1 d . U . . .
C5 C 0.7585(5) 0.7072(5) 0.6072(2) 0.0686(17) Uani 1 1 d . U . . .
C6 C 0.7332(5) 0.6300(6) 0.6106(3) 0.078(2) Uani 1 1 d . U . . .
H6A H 0.6879 0.5944 0.5997 0.093 Uiso 1 1 calc R U . . .
C7 C 0.7733(6) 0.6056(6) 0.6294(3) 0.081(2) Uani 1 1 d . U . . .
H7A H 0.7559 0.5535 0.6317 0.097 Uiso 1 1 calc R U . . .
C8 C 0.8413(5) 0.6595(6) 0.6455(2) 0.078(2) Uani 1 1 d . U . . .
C9 C 0.8621(6) 0.7352(7) 0.6438(3) 0.085(2) Uani 1 1 d . U . . .
H9A H 0.9030 0.7707 0.6573 0.101 Uiso 1 1 calc R U . . .
C10 C 0.8240(5) 0.7593(5) 0.6228(3) 0.0736(18) Uani 1 1 d . U . . .
H10A H 0.8429 0.8114 0.6193 0.088 Uiso 1 1 calc R U . . .
C11 C 0.8901(6) 0.6379(7) 0.6641(2) 0.084(2) Uani 1 1 d . U . . .
C12 C 0.9917(9) 0.6473(11) 0.7042(3) 0.114(4) Uani 1 1 d . U . . .
H12A H 1.0429 0.6869 0.6977 0.137 Uiso 1 1 calc R U . . .
H12B H 0.9935 0.6287 0.7274 0.137 Uiso 1 1 calc R U . . .
C13 C 0.9587(7) 0.5795(7) 0.6765(2) 0.089(2) Uani 1 1 d . U . . .
H13A H 0.9295 0.5301 0.6885 0.107 Uiso 1 1 calc R U . . .
C14 C 1.0235(6) 0.5827(5) 0.6575(2) 0.076(2) Uani 1 1 d . U . . .
C15 C 0.8060(8) 0.5428(8) 0.5577(3) 0.097(3) Uani 1 1 d . U . . .
C16 C 0.8787(7) 0.6163(7) 0.5472(3) 0.086(2) Uani 1 1 d . U . . .
H16A H 0.9023 0.6054 0.5272 0.104 Uiso 1 1 calc R U . . .
C17 C 0.8591(7) 0.6746(8) 0.5367(3) 0.092(3) Uani 1 1 d . U . . .
H17A H 0.8146 0.6682 0.5495 0.110 Uiso 1 1 calc R U . . .
H17B H 0.8486 0.6719 0.5118 0.110 Uiso 1 1 calc R U . . .
C18 C 0.9667(5) 0.7153(5) 0.5777(2) 0.0703(17) Uani 1 1 d . U . . .
C19 C 1.0287(5) 0.7626(5) 0.6015(3) 0.0756(18) Uani 1 1 d . U . . .
C20 C 1.0373(5) 0.8291(5) 0.6147(3) 0.077(2) Uani 1 1 d . U . . .
H20A H 1.0035 0.8453 0.6077 0.093 Uiso 1 1 calc R U . . .
C21 C 1.0940(6) 0.8726(6) 0.6378(3) 0.084(2) Uani 1 1 d . U . . .
H21A H 1.0973 0.9164 0.6476 0.101 Uiso 1 1 calc R U . . .
C22 C 1.1456(5) 0.8508(5) 0.6464(2) 0.0748(18) Uani 1 1 d . U . . .
C23 C 1.1369(6) 0.7827(6) 0.6341(3) 0.079(2) Uani 1 1 d . U . . .
H23A H 1.1706 0.7664 0.6413 0.095 Uiso 1 1 calc R U . . .
C24 C 1.0796(6) 0.7399(5) 0.6118(3) 0.077(2) Uani 1 1 d . U . . .
H24A H 1.0744 0.6943 0.6032 0.093 Uiso 1 1 calc R U . . .
C25 C 1.2136(7) 0.9009(6) 0.6676(3) 0.088(2) Uani 1 1 d . U . . .
C26 C 1.2980(7) 1.0064(7) 0.7074(3) 0.092(3) Uani 1 1 d . U . . .
H26A H 1.3153 1.0562 0.6968 0.111 Uiso 1 1 calc R U . . .
H26B H 1.3123 1.0136 0.7319 0.111 Uiso 1 1 calc R U . . .
C27 C 1.3322(7) 0.9645(7) 0.6887(2) 0.086(2) Uani 1 1 d . U . . .
H27A H 1.3391 0.9326 0.7061 0.103 Uiso 1 1 calc R U . . .
C28 C 1.4060(6) 1.0158(7) 0.6740(3) 0.086(2) Uani 1 1 d . U . . .
C29 C 1.0368(7) -0.3694(6) 0.4318(3) 0.089(2) Uani 1 1 d . U . . .
C30 C 0.9750(6) -0.3573(6) 0.4445(3) 0.083(2) Uani 1 1 d . U . . .
H30A H 0.9475 -0.3945 0.4631 0.100 Uiso 1 1 calc R U . . .
C31 C 1.0067(6) -0.2779(6) 0.4596(3) 0.087(2) Uani 1 1 d . U . . .
H31A H 1.0563 -0.2429 0.4494 0.104 Uiso 1 1 calc R U . . .
H31B H 1.0121 -0.2785 0.4848 0.104 Uiso 1 1 calc R U . . .
C32 C 0.8980(5) -0.3218(5) 0.4167(2) 0.0698(17) Uani 1 1 d . U . . .
C33 C 0.8404(5) -0.3221(5) 0.3947(2) 0.0693(17) Uani 1 1 d . U . . .
C34 C 0.8546(5) -0.2548(5) 0.3800(2) 0.0739(19) Uani 1 1 d . U . . .
H34A H 0.9011 -0.2102 0.3839 0.089 Uiso 1 1 calc R U . . .
C35 C 0.7998(7) -0.2533(6) 0.3595(3) 0.084(2) Uani 1 1 d . U . . .
H35A H 0.8099 -0.2075 0.3490 0.100 Uiso 1 1 calc R U . . .
C36 C 0.7333(6) -0.3151(6) 0.3544(2) 0.081(2) Uani 1 1 d . U . . .
C37 C 0.7161(6) -0.3864(6) 0.3707(3) 0.083(2) Uani 1 1 d . U . . .
H37A H 0.6680 -0.4298 0.3683 0.100 Uiso 1 1 calc R U . . .
C38 C 0.7715(5) -0.3887(5) 0.3895(3) 0.0723(18) Uani 1 1 d . U . . .
H38A H 0.7634 -0.4347 0.3990 0.087 Uiso 1 1 calc R U . . .
C39 C 0.6735(9) -0.3142(9) 0.3348(3) 0.103(3) Uani 1 1 d . U . . .
C40 C 0.6240(17) -0.2592(18) 0.2938(6) 0.168(6) Uani 1 1 d . U . . .
H40A H 0.6406 -0.2064 0.2998 0.201 Uiso 1 1 calc R U . . .
H40B H 0.5999 -0.2698 0.2709 0.201 Uiso 1 1 calc R U . . .
C41 C 0.5704(11) -0.3096(13) 0.3194(6) 0.139(4) Uani 1 1 d . U . . .
H41A H 0.5343 -0.3572 0.3076 0.167 Uiso 1 1 calc R U . . .
C42 C 0.5287(9) -0.2787(8) 0.3342(4) 0.110(3) Uani 1 1 d . U . . .
C43 C 0.6243(8) -0.3926(8) 0.4397(4) 0.108(3) Uani 1 1 d . U . . .
C44 C 0.6576(8) -0.3104(8) 0.4486(4) 0.100(3) Uani 1 1 d . U . . .
H44A H 0.6298 -0.3056 0.4686 0.120 Uiso 1 1 calc R U . . .
C45 C 0.7391(8) -0.2769(8) 0.4580(3) 0.099(3) Uani 1 1 d . U . . .
H45A H 0.7627 -0.3011 0.4451 0.119 Uiso 1 1 calc R U . . .
H45B H 0.7451 -0.2820 0.4829 0.119 Uiso 1 1 calc R U . . .
C46 C 0.7077(5) -0.2019(6) 0.4159(3) 0.0772(19) Uani 1 1 d . U . . .
C47 C 0.7129(5) -0.1442(5) 0.3912(3) 0.0744(18) Uani 1 1 d . U . . .
C48 C 0.6477(6) -0.1395(5) 0.3838(3) 0.081(2) Uani 1 1 d . U . . .
H48A H 0.6006 -0.1744 0.3935 0.097 Uiso 1 1 calc R U . . .
C49 C 0.6539(6) -0.0837(5) 0.3624(3) 0.081(2) Uani 1 1 d . U . . .
H49A H 0.6101 -0.0815 0.3570 0.097 Uiso 1 1 calc R U . . .
C50 C 0.7221(6) -0.0302(5) 0.3484(3) 0.078(2) Uani 1 1 d . U . . .
C51 C 0.7861(6) -0.0376(5) 0.3544(3) 0.085(2) Uani 1 1 d . U . . .
H51A H 0.8323 -0.0041 0.3435 0.102 Uiso 1 1 calc R U . . .
C52 C 0.7817(6) -0.0929(5) 0.3759(3) 0.085(2) Uani 1 1 d . U . . .
H52A H 0.8253 -0.0963 0.3804 0.102 Uiso 1 1 calc R U . . .
C53 C 0.7273(6) 0.0338(5) 0.3301(3) 0.084(2) Uani 1 1 d . U . . .
C54 C 0.7790(8) 0.1525(7) 0.2953(3) 0.101(3) Uani 1 1 d . U . . .
H54A H 0.8228 0.1941 0.3070 0.122 Uiso 1 1 calc R U . . .
H54B H 0.7756 0.1685 0.2717 0.122 Uiso 1 1 calc R U . . .
C55 C 0.7072(7) 0.1307(6) 0.3153(3) 0.092(3) Uani 1 1 d . U . . .
H55A H 0.6650 0.1120 0.2984 0.111 Uiso 1 1 calc R U . . .
C56 C 0.7083(6) 0.1944(6) 0.3353(3) 0.086(2) Uani 1 1 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
Cl1 O28 1.35(4) . ?
Cl1 O27 1.376(12) 3_675 ?
Cl1 O27 1.376(11) 2_765 ?
Cl1 O27 1.376(12) . ?
Cl2 O29 1.36(3) . ?
Cl2 O30 1.394(10) 2_645 ?
Cl2 O30 1.394(10) 3_765 ?
Cl2 O30 1.394(10) . ?
Ni1 O7 2.047(7) 3_675 ?
Ni1 O10 2.056(8) . ?
Ni1 O9 2.058(9) . ?
Ni1 O2 2.061(7) . ?
Ni1 N4 2.118(8) 3_675 ?
Ni1 N1 2.126(8) . ?
Ni2 O4 2.013(7) . ?
Ni2 O6 2.049(8) . ?
Ni2 O12 2.067(8) . ?
Ni2 N3 2.085(8) . ?
Ni2 N2 2.093(8) . ?
Ni2 O11 2.127(9) . ?
Ni3 O20 2.004(8) . ?
Ni3 O21 2.039(11) . ?
Ni3 O14 2.042(7) 3_765 ?
Ni3 O22 2.087(10) . ?
Ni3 N8 2.093(9) . ?
Ni3 N5 2.115(8) 3_765 ?
Ni4 O18 2.029(9) . ?
Ni4 O24 2.046(12) . ?
Ni4 O15 2.045(8) . ?
Ni4 O23 2.087(12) . ?
Ni4 N7 2.104(10) . ?
Ni4 N6 2.192(13) . ?
Ni5 O25 2.025(13) 3_665 ?
Ni5 O25 2.025(13) 2_655 ?
Ni5 O25 2.025(13) . ?
Ni5 O26 2.153(9) . ?
Ni5 O26 2.153(9) 3_665 ?
Ni5 O26 2.153(9) 2_655 ?
N1 C4 1.231(13) . ?
N1 C2 1.471(12) . ?
N2 C11 1.305(16) . ?
N2 C13 1.498(13) . ?
N3 C18 1.284(13) . ?
N3 C16 1.483(14) . ?
N4 C25 1.199(15) . ?
N4 C27 1.499(14) . ?
N4 Ni1 2.118(8) 2_765 ?
N5 C32 1.274(13) . ?
N5 C30 1.472(13) . ?
N5 Ni3 2.115(8) 2_645 ?
N6 C39 1.196(19) . ?
N6 C41 1.420(19) . ?
N7 C46 1.279(14) . ?
N7 C44 1.490(16) . ?
N8 C53 1.274(15) . ?
N8 C55 1.514(13) . ?
S1 C4 1.755(10) . ?
S1 C3 1.824(12) . ?
S2 C11 1.743(11) . ?
S2 C12 1.770(15) . ?
S3 C18 1.753(9) . ?
S3 C17 1.827(15) . ?
S4 C25 1.792(12) . ?
S4 C26 1.838(14) . ?
S5 C32 1.772(9) . ?
S5 C31 1.834(13) . ?
S6 C40 1.78(3) . ?
S6 C39 1.803(15) . ?
S7 C46 1.748(10) . ?
S7 C45 1.835(15) . ?
S8 C53 1.762(11) . ?
S8 C54 1.806(15) . ?
O1 C1 1.282(12) . ?
O2 C1 1.252(13) . ?
O3 C14 1.255(13) . ?
O4 C14 1.239(12) . ?
O5 C15 1.205(16) . ?
O6 C15 1.265(15) . ?
O7 C28 1.270(14) . ?
O7 Ni1 2.047(7) 2_765 ?
O8 C28 1.207(16) . ?
O13 C29 1.228(14) . ?
O14 C29 1.230(15) . ?
O14 Ni3 2.043(7) 2_645 ?
O15 C42 1.21(2) . ?
O16 C42 1.296(18) . ?
O17 C43 1.250(17) . ?
O18 C43 1.262(19) . ?
O19 C56 1.254(14) . ?
O20 C56 1.230(15) . ?
C1 C2 1.507(16) . ?
C2 C3 1.531(15) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.510(13) . ?
C5 C10 1.375(14) . ?
C5 C6 1.410(13) . ?
C6 C7 1.375(15) . ?
C6 H6A 0.9500 . ?
C7 C8 1.422(16) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(17) . ?
C8 C11 1.476(15) . ?
C9 C10 1.384(16) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C13 1.618(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.497(17) . ?
C13 H13A 1.0000 . ?
C15 C16 1.56(2) . ?
C16 C17 1.502(15) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.480(15) . ?
C19 C20 1.387(14) . ?
C19 C24 1.403(14) . ?
C20 C21 1.389(17) . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(15) . ?
C21 H21A 0.9500 . ?
C22 C23 1.404(15) . ?
C22 C25 1.502(16) . ?
C23 C24 1.372(15) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C26 C27 1.544(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.463(17) . ?
C27 H27A 1.0000 . ?
C29 C30 1.499(18) . ?
C30 C31 1.541(16) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.460(13) . ?
C33 C34 1.387(14) . ?
C33 C38 1.409(12) . ?
C34 C35 1.393(16) . ?
C34 H34A 0.9500 . ?
C35 C36 1.338(16) . ?
C35 H35A 0.9500 . ?
C36 C39 1.455(18) . ?
C36 C37 1.470(16) . ?
C37 C38 1.376(15) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C40 C41 1.46(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.42(3) . ?
C41 H41A 1.0000 . ?
C43 C44 1.51(2) . ?
C44 C45 1.51(2) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.489(15) . ?
C47 C52 1.407(14) . ?
C47 C48 1.422(15) . ?
C48 C49 1.370(15) . ?
C48 H48A 0.9500 . ?
C49 C50 1.390(15) . ?
C49 H49A 0.9500 . ?
C50 C51 1.417(17) . ?
C50 C53 1.454(15) . ?
C51 C52 1.379(18) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C54 C55 1.52(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.516(18) . ?
C55 H55A 1.0000 . ?

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
O28 Cl1 O27 110.2(8) . 3_675 ?
O28 Cl1 O27 110.2(8) . 2_765 ?
O27 Cl1 O27 108.8(8) 3_675 2_765 ?
O28 Cl1 O27 110.2(8) . . ?
O27 Cl1 O27 108.8(8) 3_675 . ?
O27 Cl1 O27 108.8(8) 2_765 . ?
O29 Cl2 O30 107.9(6) . 2_645 ?
O29 Cl2 O30 107.9(6) . 3_765 ?
O30 Cl2 O30 111.0(6) 2_645 3_765 ?
O29 Cl2 O30 107.9(6) . . ?
O30 Cl2 O30 111.0(6) 2_645 . ?
O30 Cl2 O30 111.0(6) 3_765 . ?
O7 Ni1 O10 86.8(3) 3_675 . ?
O7 Ni1 O9 89.8(3) 3_675 . ?
O10 Ni1 O9 87.5(4) . . ?
O7 Ni1 O2 171.7(3) 3_675 . ?
O10 Ni1 O2 85.0(3) . . ?
O9 Ni1 O2 88.6(4) . . ?
O7 Ni1 N4 79.6(3) 3_675 3_675 ?
O10 Ni1 N4 166.1(3) . 3_675 ?
O9 Ni1 N4 89.2(4) . 3_675 ?
O2 Ni1 N4 108.5(3) . 3_675 ?
O7 Ni1 N1 102.4(3) 3_675 . ?
O10 Ni1 N1 92.7(4) . . ?
O9 Ni1 N1 167.8(3) . . ?
O2 Ni1 N1 79.3(3) . . ?
N4 Ni1 N1 93.3(3) 3_675 . ?
O4 Ni2 O6 171.1(3) . . ?
O4 Ni2 O12 84.0(3) . . ?
O6 Ni2 O12 87.2(3) . . ?
O4 Ni2 N3 109.7(3) . . ?
O6 Ni2 N3 78.9(3) . . ?
O12 Ni2 N3 164.5(3) . . ?
O4 Ni2 N2 78.9(3) . . ?
O6 Ni2 N2 103.2(3) . . ?
O12 Ni2 N2 94.5(4) . . ?
N3 Ni2 N2 95.3(3) . . ?
O4 Ni2 O11 87.2(3) . . ?
O6 Ni2 O11 91.2(4) . . ?
O12 Ni2 O11 88.1(4) . . ?
N3 Ni2 O11 85.4(3) . . ?
N2 Ni2 O11 165.4(4) . . ?
O20 Ni3 O21 90.2(5) . . ?
O20 Ni3 O14 169.5(3) . 3_765 ?
O21 Ni3 O14 86.7(5) . 3_765 ?
O20 Ni3 O22 87.7(4) . . ?
O21 Ni3 O22 86.6(6) . . ?
O14 Ni3 O22 82.2(4) 3_765 . ?
O20 Ni3 N8 80.8(3) . . ?
O21 Ni3 N8 92.9(5) . . ?
O14 Ni3 N8 109.3(3) 3_765 . ?
O22 Ni3 N8 168.5(4) . . ?
O20 Ni3 N5 103.6(3) . 3_765 ?
O21 Ni3 N5 165.9(4) . 3_765 ?
O14 Ni3 N5 79.2(3) 3_765 3_765 ?
O22 Ni3 N5 90.6(4) . 3_765 ?
N8 Ni3 N5 92.5(3) . 3_765 ?
O18 Ni4 O24 91.9(4) . . ?
O18 Ni4 O15 171.2(4) . . ?
O24 Ni4 O15 89.7(5) . . ?
O18 Ni4 O23 88.3(4) . . ?
O24 Ni4 O23 87.9(6) . . ?
O15 Ni4 O23 83.1(4) . . ?
O18 Ni4 N7 80.2(4) . . ?
O24 Ni4 N7 86.3(5) . . ?
O15 Ni4 N7 108.6(4) . . ?
O23 Ni4 N7 166.9(4) . . ?
O18 Ni4 N6 100.7(4) . . ?
O24 Ni4 N6 167.2(4) . . ?
O15 Ni4 N6 78.3(4) . . ?
O23 Ni4 N6 94.7(5) . . ?
N7 Ni4 N6 93.6(4) . . ?
O25 Ni5 O25 92.0(6) 3_665 2_655 ?
O25 Ni5 O25 92.0(6) 3_665 . ?
O25 Ni5 O25 92.0(6) 2_655 . ?
O25 Ni5 O26 89.6(6) 3_665 . ?
O25 Ni5 O26 178.3(5) 2_655 . ?
O25 Ni5 O26 88.7(5) . . ?
O25 Ni5 O26 88.7(5) 3_665 3_665 ?
O25 Ni5 O26 89.6(6) 2_655 3_665 ?
O25 Ni5 O26 178.3(5) . 3_665 ?
O26 Ni5 O26 89.7(3) . 3_665 ?
O25 Ni5 O26 178.3(5) 3_665 2_655 ?
O25 Ni5 O26 88.7(5) 2_655 2_655 ?
O25 Ni5 O26 89.6(6) . 2_655 ?
O26 Ni5 O26 89.7(3) . 2_655 ?
O26 Ni5 O26 89.7(3) 3_665 2_655 ?
C4 N1 C2 112.8(8) . . ?
C4 N1 Ni1 136.0(7) . . ?
C2 N1 Ni1 108.9(6) . . ?
C11 N2 C13 111.3(9) . . ?
C11 N2 Ni2 138.0(7) . . ?
C13 N2 Ni2 107.6(6) . . ?
C18 N3 C16 110.0(8) . . ?
C18 N3 Ni2 141.2(7) . . ?
C16 N3 Ni2 108.5(7) . . ?
C25 N4 C27 114.1(10) . . ?
C25 N4 Ni1 137.9(8) . 2_765 ?
C27 N4 Ni1 106.3(6) . 2_765 ?
C32 N5 C30 114.9(8) . . ?
C32 N5 Ni3 135.6(6) . 2_645 ?
C30 N5 Ni3 107.1(6) . 2_645 ?
C39 N6 C41 118.5(16) . . ?
C39 N6 Ni4 135.2(9) . . ?
C41 N6 Ni4 104.3(11) . . ?
C46 N7 C44 113.3(10) . . ?
C46 N7 Ni4 139.9(8) . . ?
C44 N7 Ni4 106.5(8) . . ?
C53 N8 C55 111.1(9) . . ?
C53 N8 Ni3 141.1(7) . . ?
C55 N8 Ni3 106.8(7) . . ?
C4 S1 C3 87.9(4) . . ?
C11 S2 C12 92.5(6) . . ?
C18 S3 C17 89.0(5) . . ?
C25 S4 C26 88.0(5) . . ?
C32 S5 C31 90.6(5) . . ?
C40 S6 C39 86.5(9) . . ?
C46 S7 C45 90.5(6) . . ?
C53 S8 C54 89.7(6) . . ?
C1 O2 Ni1 116.4(7) . . ?
C14 O4 Ni2 118.6(7) . . ?
C15 O6 Ni2 118.8(9) . . ?
C28 O7 Ni1 117.3(7) . 2_765 ?
C29 O14 Ni3 116.7(8) . 2_645 ?
C42 O15 Ni4 115.5(9) . . ?
C43 O18 Ni4 117.2(8) . . ?
C56 O20 Ni3 118.6(8) . . ?
O2 C1 O1 125.0(11) . . ?
O2 C1 C2 118.9(8) . . ?
O1 C1 C2 116.1(10) . . ?
N1 C2 C1 111.5(8) . . ?
N1 C2 C3 107.9(8) . . ?
C1 C2 C3 112.0(8) . . ?
N1 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C2 C3 S1 105.1(6) . . ?
C2 C3 H3A 110.7 . . ?
S1 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
S1 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
N1 C4 C5 125.0(9) . . ?
N1 C4 S1 119.4(8) . . ?
C5 C4 S1 115.6(7) . . ?
C10 C5 C6 120.2(8) . . ?
C10 C5 C4 120.2(8) . . ?
C6 C5 C4 119.3(8) . . ?
C7 C6 C5 120.7(9) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C8 119.1(10) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C9 C8 C7 118.9(9) . . ?
C9 C8 C11 118.9(10) . . ?
C7 C8 C11 122.2(10) . . ?
C10 C9 C8 121.0(10) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C5 C10 C9 119.5(9) . . ?
C5 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
N2 C11 C8 123.3(9) . . ?
N2 C11 S2 118.5(8) . . ?
C8 C11 S2 118.1(9) . . ?
C13 C12 S2 104.9(9) . . ?
C13 C12 H12A 110.8 . . ?
S2 C12 H12A 110.8 . . ?
C13 C12 H12B 110.8 . . ?
S2 C12 H12B 110.8 . . ?
H12A C12 H12B 108.8 . . ?
N2 C13 C14 109.6(8) . . ?
N2 C13 C12 108.5(10) . . ?
C14 C13 C12 108.1(10) . . ?
N2 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
C12 C13 H13A 110.2 . . ?
O4 C14 O3 126.1(10) . . ?
O4 C14 C13 117.0(8) . . ?
O3 C14 C13 116.8(9) . . ?
O5 C15 O6 128.2(15) . . ?
O5 C15 C16 117.5(12) . . ?
O6 C15 C16 114.2(10) . . ?
N3 C16 C17 110.7(10) . . ?
N3 C16 C15 109.7(9) . . ?
C17 C16 C15 109.5(10) . . ?
N3 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C16 C17 S3 104.0(8) . . ?
C16 C17 H17A 111.0 . . ?
S3 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
S3 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
N3 C18 C19 125.5(8) . . ?
N3 C18 S3 118.5(7) . . ?
C19 C18 S3 116.0(7) . . ?
C20 C19 C24 118.4(10) . . ?
C20 C19 C18 121.5(9) . . ?
C24 C19 C18 120.1(9) . . ?
C19 C20 C21 121.8(10) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C22 C21 C20 118.7(9) . . ?
C22 C21 H21A 120.6 . . ?
C20 C21 H21A 120.6 . . ?
C21 C22 C23 120.3(10) . . ?
C21 C22 C25 120.7(10) . . ?
C23 C22 C25 118.8(9) . . ?
C24 C23 C22 119.8(9) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C19 120.7(9) . . ?
C23 C24 H24A 119.6 . . ?
C19 C24 H24A 119.6 . . ?
N4 C25 C22 126.3(11) . . ?
N4 C25 S4 119.2(10) . . ?
C22 C25 S4 114.5(8) . . ?
C27 C26 S4 105.4(8) . . ?
C27 C26 H26A 110.7 . . ?
S4 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
S4 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C28 C27 N4 113.7(8) . . ?
C28 C27 C26 112.3(10) . . ?
N4 C27 C26 107.9(10) . . ?
C28 C27 H27A 107.5 . . ?
N4 C27 H27A 107.5 . . ?
C26 C27 H27A 107.5 . . ?
O8 C28 O7 123.2(12) . . ?
O8 C28 C27 120.1(11) . . ?
O7 C28 C27 116.8(9) . . ?
O13 C29 O14 123.9(13) . . ?
O13 C29 C30 118.0(12) . . ?
O14 C29 C30 118.1(10) . . ?
N5 C30 C29 111.6(9) . . ?
N5 C30 C31 109.4(9) . . ?
C29 C30 C31 110.9(8) . . ?
N5 C30 H30A 108.2 . . ?
C29 C30 H30A 108.2 . . ?
C31 C30 H30A 108.2 . . ?
C30 C31 S5 104.8(7) . . ?
C30 C31 H31A 110.8 . . ?
S5 C31 H31A 110.8 . . ?
C30 C31 H31B 110.8 . . ?
S5 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
N5 C32 C33 127.8(8) . . ?
N5 C32 S5 115.9(7) . . ?
C33 C32 S5 116.2(7) . . ?
C34 C33 C38 121.4(9) . . ?
C34 C33 C32 118.1(8) . . ?
C38 C33 C32 120.5(8) . . ?
C33 C34 C35 119.2(9) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C36 C35 C34 121.3(9) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C35 C36 C39 122.4(11) . . ?
C35 C36 C37 120.3(10) . . ?
C39 C36 C37 117.1(11) . . ?
C38 C37 C36 118.3(9) . . ?
C38 C37 H37A 120.8 . . ?
C36 C37 H37A 120.8 . . ?
C37 C38 C33 119.3(9) . . ?
C37 C38 H38A 120.3 . . ?
C33 C38 H38A 120.3 . . ?
N6 C39 C36 131.5(13) . . ?
N6 C39 S6 114.3(11) . . ?
C36 C39 S6 113.4(11) . . ?
C41 C40 S6 109.0(17) . . ?
C41 C40 H40A 109.9 . . ?
S6 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
S6 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
N6 C41 C42 115.2(17) . . ?
N6 C41 C40 106.2(17) . . ?
C42 C41 C40 111.7(19) . . ?
N6 C41 H41A 107.9 . . ?
C42 C41 H41A 107.9 . . ?
C40 C41 H41A 107.9 . . ?
O15 C42 O16 124.2(17) . . ?
O15 C42 C41 120.7(13) . . ?
O16 C42 C41 115.1(18) . . ?
O17 C43 O18 126.3(15) . . ?
O17 C43 C44 115.9(15) . . ?
O18 C43 C44 116.6(10) . . ?
N7 C44 C45 108.9(11) . . ?
N7 C44 C43 110.7(12) . . ?
C45 C44 C43 110.2(10) . . ?
N7 C44 H44A 109.0 . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C44 C45 S7 103.3(8) . . ?
C44 C45 H45A 111.1 . . ?
S7 C45 H45A 111.1 . . ?
C44 C45 H45B 111.1 . . ?
S7 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
N7 C46 C47 125.0(9) . . ?
N7 C46 S7 115.4(8) . . ?
C47 C46 S7 119.5(7) . . ?
C52 C47 C48 119.5(10) . . ?
C52 C47 C46 121.0(9) . . ?
C48 C47 C46 119.4(9) . . ?
C49 C48 C47 119.0(10) . . ?
C49 C48 H48A 120.5 . . ?
C47 C48 H48A 120.5 . . ?
C48 C49 C50 122.4(11) . . ?
C48 C49 H49A 118.8 . . ?
C50 C49 H49A 118.8 . . ?
C49 C50 C51 118.4(10) . . ?
C49 C50 C53 119.9(10) . . ?
C51 C50 C53 121.7(9) . . ?
C52 C51 C50 120.5(9) . . ?
C52 C51 H51A 119.8 . . ?
C50 C51 H51A 119.8 . . ?
C51 C52 C47 120.1(10) . . ?
C51 C52 H52A 120.0 . . ?
C47 C52 H52A 120.0 . . ?
N8 C53 C50 122.8(9) . . ?
N8 C53 S8 118.4(8) . . ?
C50 C53 S8 118.8(9) . . ?
C55 C54 S8 105.8(8) . . ?
C55 C54 H54A 110.6 . . ?
S8 C54 H54A 110.6 . . ?
C55 C54 H54B 110.6 . . ?
S8 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
N8 C55 C56 110.0(8) . . ?
N8 C55 C54 108.9(11) . . ?
C56 C55 C54 114.4(9) . . ?
N8 C55 H55A 107.8 . . ?
C56 C55 H55A 107.8 . . ?
C54 C55 H55A 107.8 . . ?
O20 C56 O19 125.5(12) . . ?
O20 C56 C55 117.4(9) . . ?
O19 C56 C55 117.2(11) . . ?

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 O2 C1 O1 174.2(9) . . . . ?
Ni1 O2 C1 C2 -8.0(12) . . . . ?
C4 N1 C2 C1 -144.5(8) . . . . ?
Ni1 N1 C2 C1 21.1(9) . . . . ?
C4 N1 C2 C3 -21.1(10) . . . . ?
Ni1 N1 C2 C3 144.5(6) . . . . ?
O2 C1 C2 N1 -9.8(13) . . . . ?
O1 C1 C2 N1 168.2(9) . . . . ?
O2 C1 C2 C3 -130.9(10) . . . . ?
O1 C1 C2 C3 47.2(13) . . . . ?
N1 C2 C3 S1 27.0(9) . . . . ?
C1 C2 C3 S1 150.1(7) . . . . ?
C4 S1 C3 C2 -20.9(7) . . . . ?
C2 N1 C4 C5 -174.7(8) . . . . ?
Ni1 N1 C4 C5 25.1(14) . . . . ?
C2 N1 C4 S1 4.4(10) . . . . ?
Ni1 N1 C4 S1 -155.9(5) . . . . ?
C3 S1 C4 N1 11.0(8) . . . . ?
C3 S1 C4 C5 -169.9(7) . . . . ?
N1 C4 C5 C10 -132.8(10) . . . . ?
S1 C4 C5 C10 48.1(10) . . . . ?
N1 C4 C5 C6 53.1(13) . . . . ?
S1 C4 C5 C6 -126.0(8) . . . . ?
C10 C5 C6 C7 0.0(15) . . . . ?
C4 C5 C6 C7 174.1(9) . . . . ?
C5 C6 C7 C8 -0.3(15) . . . . ?
C6 C7 C8 C9 5.0(14) . . . . ?
C6 C7 C8 C11 -175.7(9) . . . . ?
C7 C8 C9 C10 -9.6(14) . . . . ?
C11 C8 C9 C10 171.1(9) . . . . ?
C6 C5 C10 C9 -4.4(14) . . . . ?
C4 C5 C10 C9 -178.4(8) . . . . ?
C8 C9 C10 C5 9.3(14) . . . . ?
C13 N2 C11 C8 -179.7(10) . . . . ?
Ni2 N2 C11 C8 23.7(17) . . . . ?
C13 N2 C11 S2 4.4(12) . . . . ?
Ni2 N2 C11 S2 -152.2(7) . . . . ?
C9 C8 C11 N2 -134.1(11) . . . . ?
C7 C8 C11 N2 46.6(14) . . . . ?
C9 C8 C11 S2 41.8(12) . . . . ?
C7 C8 C11 S2 -137.5(9) . . . . ?
C12 S2 C11 N2 8.6(11) . . . . ?
C12 S2 C11 C8 -167.6(10) . . . . ?
C11 S2 C12 C13 -16.6(11) . . . . ?
C11 N2 C13 C14 -134.7(10) . . . . ?
Ni2 N2 C13 C14 29.0(11) . . . . ?
C11 N2 C13 C12 -17.0(14) . . . . ?
Ni2 N2 C13 C12 146.8(9) . . . . ?
S2 C12 C13 N2 21.7(14) . . . . ?
S2 C12 C13 C14 140.4(9) . . . . ?
Ni2 O4 C14 O3 172.1(8) . . . . ?
Ni2 O4 C14 C13 -4.4(11) . . . . ?
N2 C13 C14 O4 -17.6(13) . . . . ?
C12 C13 C14 O4 -135.7(10) . . . . ?
N2 C13 C14 O3 165.5(10) . . . . ?
C12 C13 C14 O3 47.4(13) . . . . ?
Ni2 O6 C15 O5 172.4(12) . . . . ?
Ni2 O6 C15 C16 -3.6(13) . . . . ?
C18 N3 C16 C17 -21.4(12) . . . . ?
Ni2 N3 C16 C17 153.5(8) . . . . ?
C18 N3 C16 C15 -142.4(9) . . . . ?
Ni2 N3 C16 C15 32.5(9) . . . . ?
O5 C15 C16 N3 163.4(11) . . . . ?
O6 C15 C16 N3 -20.1(14) . . . . ?
O5 C15 C16 C17 41.7(16) . . . . ?
O6 C15 C16 C17 -141.8(10) . . . . ?
N3 C16 C17 S3 29.1(11) . . . . ?
C15 C16 C17 S3 150.2(8) . . . . ?
C18 S3 C17 C16 -23.0(7) . . . . ?
C16 N3 C18 C19 -174.7(8) . . . . ?
Ni2 N3 C18 C19 13.1(15) . . . . ?
C16 N3 C18 S3 2.2(10) . . . . ?
Ni2 N3 C18 S3 -170.1(6) . . . . ?
C17 S3 C18 N3 13.4(8) . . . . ?
C17 S3 C18 C19 -169.5(7) . . . . ?
N3 C18 C19 C20 -145.8(9) . . . . ?
S3 C18 C19 C20 37.2(11) . . . . ?
N3 C18 C19 C24 32.9(13) . . . . ?
S3 C18 C19 C24 -144.0(8) . . . . ?
C24 C19 C20 C21 -0.7(14) . . . . ?
C18 C19 C20 C21 178.1(9) . . . . ?
C19 C20 C21 C22 3.6(14) . . . . ?
C20 C21 C22 C23 -5.3(14) . . . . ?
C20 C21 C22 C25 171.9(9) . . . . ?
C21 C22 C23 C24 4.1(13) . . . . ?
C25 C22 C23 C24 -173.2(9) . . . . ?
C22 C23 C24 C19 -1.1(14) . . . . ?
C20 C19 C24 C23 -0.6(14) . . . . ?
C18 C19 C24 C23 -179.4(8) . . . . ?
C27 N4 C25 C22 -178.9(10) . . . . ?
Ni1 N4 C25 C22 18.5(19) 2_765 . . . ?
C27 N4 C25 S4 1.9(13) . . . . ?
Ni1 N4 C25 S4 -160.7(7) 2_765 . . . ?
C21 C22 C25 N4 -137.8(12) . . . . ?
C23 C22 C25 N4 39.5(15) . . . . ?
C21 C22 C25 S4 41.4(12) . . . . ?
C23 C22 C25 S4 -141.3(8) . . . . ?
C26 S4 C25 N4 11.3(10) . . . . ?
C26 S4 C25 C22 -168.0(9) . . . . ?
C25 S4 C26 C27 -19.0(8) . . . . ?
C25 N4 C27 C28 -142.7(11) . . . . ?
Ni1 N4 C27 C28 25.2(11) 2_765 . . . ?
C25 N4 C27 C26 -17.4(13) . . . . ?
Ni1 N4 C27 C26 150.6(7) 2_765 . . . ?
S4 C26 C27 C28 149.7(8) . . . . ?
S4 C26 C27 N4 23.5(10) . . . . ?
Ni1 O7 C28 O8 175.3(10) 2_765 . . . ?
Ni1 O7 C28 C27 -5.4(13) 2_765 . . . ?
N4 C27 C28 O8 164.7(11) . . . . ?
C26 C27 C28 O8 41.8(16) . . . . ?
N4 C27 C28 O7 -14.6(15) . . . . ?
C26 C27 C28 O7 -137.5(10) . . . . ?
Ni3 O14 C29 O13 172.6(10) 2_645 . . . ?
Ni3 O14 C29 C30 -8.8(12) 2_645 . . . ?
C32 N5 C30 C29 -139.3(9) . . . . ?
Ni3 N5 C30 C29 25.8(9) 2_645 . . . ?
C32 N5 C30 C31 -16.1(11) . . . . ?
Ni3 N5 C30 C31 149.0(7) 2_645 . . . ?
O13 C29 C30 N5 165.9(11) . . . . ?
O14 C29 C30 N5 -12.7(13) . . . . ?
O13 C29 C30 C31 43.6(14) . . . . ?
O14 C29 C30 C31 -135.1(10) . . . . ?
N5 C30 C31 S5 21.1(9) . . . . ?
C29 C30 C31 S5 144.7(7) . . . . ?
C32 S5 C31 C30 -16.9(7) . . . . ?
C30 N5 C32 C33 -174.4(8) . . . . ?
Ni3 N5 C32 C33 26.2(14) 2_645 . . . ?
C30 N5 C32 S5 2.3(10) . . . . ?
Ni3 N5 C32 S5 -157.1(5) 2_645 . . . ?
C31 S5 C32 N5 9.6(7) . . . . ?
C31 S5 C32 C33 -173.3(7) . . . . ?
N5 C32 C33 C34 -136.0(9) . . . . ?
S5 C32 C33 C34 47.2(9) . . . . ?
N5 C32 C33 C38 46.0(13) . . . . ?
S5 C32 C33 C38 -130.7(8) . . . . ?
C38 C33 C34 C35 -0.6(13) . . . . ?
C32 C33 C34 C35 -178.6(8) . . . . ?
C33 C34 C35 C36 1.5(14) . . . . ?
C34 C35 C36 C39 176.2(10) . . . . ?
C34 C35 C36 C37 0.7(15) . . . . ?
C35 C36 C37 C38 -3.8(15) . . . . ?
C39 C36 C37 C38 -179.6(10) . . . . ?
C36 C37 C38 C33 4.6(14) . . . . ?
C34 C33 C38 C37 -2.5(14) . . . . ?
C32 C33 C38 C37 175.4(9) . . . . ?
C41 N6 C39 C36 170.2(17) . . . . ?
Ni4 N6 C39 C36 9(3) . . . . ?
C41 N6 C39 S6 2(2) . . . . ?
Ni4 N6 C39 S6 -159.2(9) . . . . ?
C35 C36 C39 N6 -115.3(19) . . . . ?
C37 C36 C39 N6 60(2) . . . . ?
C35 C36 C39 S6 53.2(14) . . . . ?
C37 C36 C39 S6 -131.1(10) . . . . ?
C40 S6 C39 N6 11.2(16) . . . . ?
C40 S6 C39 C36 -159.3(14) . . . . ?
C39 S6 C40 C41 -19.8(19) . . . . ?
C39 N6 C41 C42 -141.2(17) . . . . ?
Ni4 N6 C41 C42 25(2) . . . . ?
C39 N6 C41 C40 -17(3) . . . . ?
Ni4 N6 C41 C40 149.2(17) . . . . ?
S6 C40 C41 N6 24(3) . . . . ?
S6 C40 C41 C42 150.3(15) . . . . ?
Ni4 O15 C42 O16 176.6(15) . . . . ?
Ni4 O15 C42 C41 -4(2) . . . . ?
N6 C41 C42 O15 -17(3) . . . . ?
C40 C41 C42 O15 -137.7(19) . . . . ?
N6 C41 C42 O16 163.1(18) . . . . ?
C40 C41 C42 O16 42(2) . . . . ?
Ni4 O18 C43 O17 166.4(14) . . . . ?
Ni4 O18 C43 C44 -0.3(18) . . . . ?
C46 N7 C44 C45 -22.4(13) . . . . ?
Ni4 N7 C44 C45 152.3(8) . . . . ?
C46 N7 C44 C43 -143.6(11) . . . . ?
Ni4 N7 C44 C43 31.0(11) . . . . ?
O17 C43 C44 N7 170.0(13) . . . . ?
O18 C43 C44 N7 -21.9(18) . . . . ?
O17 C43 C44 C45 49.6(19) . . . . ?
O18 C43 C44 C45 -142.4(13) . . . . ?
N7 C44 C45 S7 29.8(11) . . . . ?
C43 C44 C45 S7 151.3(10) . . . . ?
C46 S7 C45 C44 -24.4(9) . . . . ?
C44 N7 C46 C47 -172.7(9) . . . . ?
Ni4 N7 C46 C47 15.2(17) . . . . ?
C44 N7 C46 S7 2.4(11) . . . . ?
Ni4 N7 C46 S7 -169.6(7) . . . . ?
C45 S7 C46 N7 14.0(8) . . . . ?
C45 S7 C46 C47 -170.5(8) . . . . ?
N7 C46 C47 C52 -145.6(10) . . . . ?
S7 C46 C47 C52 39.4(11) . . . . ?
N7 C46 C47 C48 36.3(14) . . . . ?
S7 C46 C47 C48 -138.7(8) . . . . ?
C52 C47 C48 C49 -1.5(14) . . . . ?
C46 C47 C48 C49 176.6(9) . . . . ?
C47 C48 C49 C50 -1.7(15) . . . . ?
C48 C49 C50 C51 5.0(14) . . . . ?
C48 C49 C50 C53 -171.1(9) . . . . ?
C49 C50 C51 C52 -5.2(14) . . . . ?
C53 C50 C51 C52 170.8(9) . . . . ?
C50 C51 C52 C47 2.1(14) . . . . ?
C48 C47 C52 C51 1.3(14) . . . . ?
C46 C47 C52 C51 -176.8(9) . . . . ?
C55 N8 C53 C50 -179.4(9) . . . . ?
Ni3 N8 C53 C50 13.8(17) . . . . ?
C55 N8 C53 S8 2.3(11) . . . . ?
Ni3 N8 C53 S8 -164.4(7) . . . . ?
C49 C50 C53 N8 37.0(14) . . . . ?
C51 C50 C53 N8 -138.9(11) . . . . ?
C49 C50 C53 S8 -144.8(8) . . . . ?
C51 C50 C53 S8 39.3(12) . . . . ?
C54 S8 C53 N8 11.8(9) . . . . ?
C54 S8 C53 C50 -166.5(9) . . . . ?
C53 S8 C54 C55 -20.7(9) . . . . ?
C53 N8 C55 C56 -144.9(10) . . . . ?
Ni3 N8 C55 C56 26.4(11) . . . . ?
C53 N8 C55 C54 -18.8(12) . . . . ?
Ni3 N8 C55 C54 152.6(7) . . . . ?
S8 C54 C55 N8 25.7(11) . . . . ?
S8 C54 C55 C56 149.2(8) . . . . ?
Ni3 O20 C56 O19 -177.3(9) . . . . ?
Ni3 O20 C56 C55 2.2(13) . . . . ?
N8 C55 C56 O20 -20.3(15) . . . . ?
C54 C55 C56 O20 -143.2(11) . . . . ?
N8 C55 C56 O19 159.3(10) . . . . ?
C54 C55 C56 O19 36.4(15) . . . . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.096



