# 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 2024

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2311186'
loop_
_audit_author_name
_audit_author_address
'Hadi Amiri Rudbari'
;University of Isfahan
Iran
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H40 Br4 Cl4 Ni4 O16'
_chemical_formula_weight         1424.96

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'
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'
Br Br -0.2901 2.4595 '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                   17.1504(12)
_cell_length_b                   18.4070(14)
_cell_length_c                   15.3957(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.952(3)
_cell_angle_gamma                90
_cell_volume                     4859.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    8553
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      50.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    5.099
_shelx_estimated_absorpt_T_min   0.207
_shelx_estimated_absorpt_T_max   0.268
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  0.412
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93557
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8553
_reflns_number_gt                5603
_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       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+58.0739P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8553
_refine_ls_number_parameters     598
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.79532(6) 0.48500(6) 0.11123(7) 0.0305(3) Uani 1 1 d D . . . .
Ni2 Ni 0.83013(6) 0.37176(6) -0.02952(7) 0.0322(3) Uani 1 1 d D . . . .
Ni3 Ni 0.67041(6) 0.37545(5) 0.05587(7) 0.0299(3) Uani 1 1 d D . . . .
Ni4 Ni 0.72136(6) 0.49853(6) -0.06837(7) 0.0326(3) Uani 1 1 d . . . . .
Br1 Br 0.64193(7) 0.50256(7) 0.37200(7) 0.0646(3) Uani 1 1 d . . . . .
Br2 Br 0.87650(7) 0.38351(7) -0.34702(7) 0.0641(3) Uani 1 1 d . . . . .
Br4 Br 0.67721(7) 0.11133(6) 0.10020(9) 0.0750(4) Uani 1 1 d . . . . .
Cl1 Cl 0.9097(2) 0.58079(18) 0.55123(18) 0.0747(9) Uani 1 1 d . . . . .
Cl2 Cl 1.1182(3) 0.1948(3) -0.2874(3) 0.1258(17) Uani 1 1 d . . . . .
Br3 Br 0.77926(8) 0.76204(6) -0.01597(9) 0.0763(4) Uani 1 1 d . . . . .
Cl4 Cl 0.40491(17) 0.08877(15) -0.09116(18) 0.0650(8) Uani 1 1 d . . . . .
O1 O 0.7554(3) 0.4786(3) 0.2317(3) 0.0353(14) Uani 1 1 d . . . . .
O2 O 0.9069(3) 0.4841(4) 0.1595(4) 0.0471(16) Uani 1 1 d . . . . .
O3 O 0.8711(3) 0.3779(3) -0.1511(3) 0.0391(15) Uani 1 1 d . . . . .
O4 O 0.9410(4) 0.3506(4) 0.0138(4) 0.0441(16) Uani 1 1 d . . . . .
O5 O 0.6592(3) 0.2675(3) 0.0518(4) 0.0372(14) Uani 1 1 d . . . . .
O6 O 0.5592(3) 0.3869(3) 0.0103(4) 0.0392(15) Uani 1 1 d . . . . .
O7 O 0.7255(3) 0.6081(3) -0.0566(4) 0.0380(14) Uani 1 1 d . . . . .
O8 O 0.6142(3) 0.5075(3) -0.1259(4) 0.0419(15) Uani 1 1 d . . . . .
O9 O 0.6855(3) 0.4848(3) 0.0568(3) 0.0272(12) Uani 1 1 d . . . . .
O10 O 0.8291(3) 0.4825(3) -0.0145(3) 0.0301(13) Uani 1 1 d . . . . .
O11 O 0.7864(3) 0.3746(3) 0.0922(3) 0.0253(12) Uani 1 1 d . . . . .
O12 O 0.7169(3) 0.3879(3) -0.0667(3) 0.0277(12) Uani 1 1 d . . . . .
O13 O 0.7968(4) 0.5998(3) 0.1096(4) 0.0402(15) Uani 1 1 d D . . . .
O14 O 0.6374(3) 0.3801(3) 0.1883(4) 0.0394(14) Uani 1 1 d D . . . .
O15 O 0.8080(4) 0.2566(3) -0.0268(4) 0.0493(17) Uani 1 1 d D . . . .
O16 O 0.7709(4) 0.4936(4) -0.1911(4) 0.059(2) Uani 1 1 d D . . . .
C1 C 0.7919(5) 0.4992(4) 0.3010(6) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.7513(5) 0.5132(5) 0.3776(6) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.7863(6) 0.5381(5) 0.4537(6) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.756321 0.548312 0.502073 0.059 Uiso 1 1 calc R U . . .
C4 C 0.8661(6) 0.5477(5) 0.4568(6) 0.049(3) Uani 1 1 d . . . . .
C5 C 0.9094(6) 0.5324(5) 0.3866(6) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.963237 0.538036 0.389999 0.061 Uiso 1 1 calc R U . . .
C6 C 0.8746(5) 0.5079(5) 0.3080(6) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.9261(5) 0.4965(5) 0.2352(6) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.979320 0.498896 0.247288 0.055 Uiso 1 1 calc R U . . .
C8 C 0.9296(5) 0.3421(5) -0.1782(5) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.9422(5) 0.3328(5) -0.2688(6) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.9998(6) 0.2893(6) -0.3018(7) 0.057(3) Uani 1 1 d . . . . .
H10 H 1.004747 0.283621 -0.361511 0.068 Uiso 1 1 calc R U . . .
C11 C 1.0506(7) 0.2540(7) -0.2445(8) 0.067(3) Uani 1 1 d . . . . .
C12 C 1.0463(6) 0.2646(6) -0.1585(7) 0.058(3) Uani 1 1 d . . . . .
H12 H 1.082718 0.242895 -0.121389 0.070 Uiso 1 1 calc R U . . .
C13 C 0.9869(5) 0.3085(5) -0.1239(6) 0.042(2) Uani 1 1 d . . . . .
C14 C 0.9898(6) 0.3209(5) -0.0317(6) 0.045(2) Uani 1 1 d . . . . .
H14A H 1.034331 0.304152 -0.002825 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5989(5) 0.2310(4) 0.0253(5) 0.0311(19) Uani 1 1 d . . . . .
C16 C 0.5953(5) 0.1545(5) 0.0356(6) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.5369(5) 0.1124(5) 0.0037(6) 0.041(2) Uani 1 1 d . . . . .
H17 H 0.538040 0.062481 0.012776 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4749(5) 0.1439(5) -0.0429(6) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.4722(5) 0.2170(5) -0.0514(6) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.430454 0.238197 -0.081316 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5314(5) 0.2615(4) -0.0158(5) 0.0313(19) Uani 1 1 d . . . . .
C21 C 0.5186(5) 0.3390(5) -0.0209(6) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.474196 0.353927 -0.051459 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6814(5) 0.6544(5) -0.0963(6) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.6968(5) 0.7305(5) -0.0880(6) 0.043(2) Uani 1 1 d . . . . .
C24 C 0.6532(6) 0.7823(5) -0.1309(6) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.665837 0.831177 -0.124831 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5907(6) 0.7618(5) -0.1830(6) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.5714(5) 0.6901(6) -0.1892(6) 0.048(2) Uani 1 1 d . . . . .
H26 H 0.528487 0.676566 -0.223135 0.058 Uiso 1 1 calc R U . . .
C27 C 0.6142(5) 0.6368(5) -0.1461(6) 0.036(2) Uani 1 1 d . . . . .
C28 C 0.5849(6) 0.5634(5) -0.1541(6) 0.047(2) Uani 1 1 d . . . . .
H28 H 0.537884 0.558111 -0.184400 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6245(5) 0.5298(5) 0.0884(6) 0.040(2) Uani 1 1 d . . . . .
H29A H 0.576501 0.517982 0.058824 0.060 Uiso 1 1 calc R U . . .
H29B H 0.637138 0.579875 0.078146 0.060 Uiso 1 1 calc R U . . .
H29C H 0.618945 0.521964 0.149670 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8936(5) 0.5257(5) -0.0395(6) 0.045(2) Uani 1 1 d . . . . .
H30A H 0.876890 0.574972 -0.047888 0.067 Uiso 1 1 calc R U . . .
H30B H 0.914230 0.507189 -0.092707 0.067 Uiso 1 1 calc R U . . .
H30C H 0.933262 0.523974 0.005197 0.067 Uiso 1 1 calc R U . . .
C31 C 0.8177(5) 0.3279(5) 0.1570(6) 0.044(2) Uani 1 1 d . . . . .
H31A H 0.795342 0.280331 0.150450 0.065 Uiso 1 1 calc R U . . .
H31B H 0.805729 0.346728 0.213354 0.065 Uiso 1 1 calc R U . . .
H31C H 0.873231 0.324916 0.151078 0.065 Uiso 1 1 calc R U . . .
C32 C 0.6852(6) 0.3493(5) -0.1391(6) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.640424 0.374818 -0.161708 0.070 Uiso 1 1 calc R U . . .
H32B H 0.670024 0.301529 -0.121116 0.070 Uiso 1 1 calc R U . . .
H32C H 0.723739 0.345648 -0.183418 0.070 Uiso 1 1 calc R U . . .
C33 C 0.7693(7) 0.6459(6) 0.1780(7) 0.064(3) Uani 1 1 d D . . . .
H33A H 0.760469 0.693990 0.155678 0.097 Uiso 1 1 calc R U . . .
H33B H 0.807550 0.647812 0.224154 0.097 Uiso 1 1 calc R U . . .
H33C H 0.721332 0.626805 0.199852 0.097 Uiso 1 1 calc R U . . .
C34 C 0.6352(6) 0.3191(6) 0.2475(7) 0.058(3) Uani 1 1 d D . . . .
H34A H 0.614017 0.277498 0.217845 0.086 Uiso 1 1 calc R U . . .
H34B H 0.603095 0.331005 0.295924 0.086 Uiso 1 1 calc R U . . .
H34C H 0.687135 0.308349 0.267936 0.086 Uiso 1 1 calc R U . . .
C35 C 0.8241(8) 0.1968(6) -0.0805(7) 0.076(4) Uani 1 1 d D . . . .
H35A H 0.803507 0.153388 -0.054943 0.113 Uiso 1 1 calc R U . . .
H35B H 0.800301 0.204162 -0.136676 0.113 Uiso 1 1 calc R U . . .
H35C H 0.879492 0.191891 -0.086496 0.113 Uiso 1 1 calc R U . . .
C36 C 0.7683(8) 0.5389(6) -0.2620(7) 0.075(4) Uani 1 1 d . . . . .
H36A H 0.778277 0.587928 -0.243544 0.112 Uiso 1 1 calc R U . . .
H36B H 0.717615 0.536258 -0.289239 0.112 Uiso 1 1 calc R U . . .
H36C H 0.807121 0.524301 -0.302586 0.112 Uiso 1 1 calc R U . . .
Cl3 Cl 0.53579(19) 0.82769(15) -0.2376(2) 0.0728(9) Uani 1 1 d . . . . .
H13 H 0.797(6) 0.6250(12) 0.0629(13) 0.109 Uiso 1 1 d D U . . .
H14 H 0.646(5) 0.4180(12) 0.2197(14) 0.109 Uiso 1 1 d D U . . .
H15 H 0.771(4) 0.2444(16) 0.006(5) 0.109 Uiso 1 1 d D U . . .
H16 H 0.802(6) 0.457(4) -0.197(8) 0.10(5) 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 O1 1.991(5) . ?
Ni1 O10 2.030(5) . ?
Ni1 O2 2.041(6) . ?
Ni1 O9 2.049(5) . ?
Ni1 O11 2.059(5) . ?
Ni1 O13 2.113(6) . ?
Ni2 O3 2.013(6) . ?
Ni2 O11 2.031(5) . ?
Ni2 O12 2.037(5) . ?
Ni2 O4 2.043(6) . ?
Ni2 O10 2.052(5) . ?
Ni2 O15 2.153(6) . ?
Ni3 O5 1.998(6) . ?
Ni3 O9 2.029(5) . ?
Ni3 O6 2.033(6) . ?
Ni3 O11 2.057(5) . ?
Ni3 O12 2.073(5) . ?
Ni3 O14 2.127(6) . ?
Ni4 O7 2.026(6) . ?
Ni4 O8 2.033(6) . ?
Ni4 O10 2.035(5) . ?
Ni4 O12 2.037(5) . ?
Ni4 O9 2.048(5) . ?
Ni4 O16 2.087(7) . ?
Br1 C2 1.887(9) . ?
Br2 C9 1.883(9) . ?
Br4 C16 1.884(8) . ?
Cl1 C4 1.734(9) . ?
Cl2 C11 1.729(11) . ?
Br3 C23 1.874(9) . ?
Cl4 C18 1.729(8) . ?
O1 C1 1.285(10) . ?
O2 C7 1.227(10) . ?
O3 C8 1.277(10) . ?
O4 C14 1.229(11) . ?
O5 C15 1.293(9) . ?
O6 C21 1.218(10) . ?
O7 C22 1.288(9) . ?
O8 C28 1.222(10) . ?
O9 C29 1.427(9) . ?
O10 C30 1.420(10) . ?
O11 C31 1.416(9) . ?
O12 C32 1.423(9) . ?
O13 C33 1.439(11) . ?
O13 H13 0.857(10) . ?
O14 C34 1.447(11) . ?
O14 H14 0.858(10) . ?
O15 C35 1.408(11) . ?
O15 H15 0.854(10) . ?
O16 C36 1.373(12) . ?
O16 H16 0.86(2) . ?
C1 C2 1.403(12) . ?
C1 C6 1.429(12) . ?
C2 C3 1.386(12) . ?
C3 C4 1.381(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.352(14) . ?
C5 C6 1.414(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.453(12) . ?
C7 H7 0.9300 . ?
C8 C13 1.420(12) . ?
C8 C9 1.426(12) . ?
C9 C10 1.375(13) . ?
C10 C11 1.391(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.342(14) . ?
C12 C13 1.412(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.437(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.419(11) . ?
C15 C20 1.425(11) . ?
C16 C17 1.351(12) . ?
C17 C18 1.399(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.352(12) . ?
C19 C20 1.410(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.445(12) . ?
C21 H21 0.9300 . ?
C22 C27 1.411(12) . ?
C22 C23 1.431(12) . ?
C23 C24 1.374(12) . ?
C24 C25 1.381(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(13) . ?
C25 Cl3 1.744(9) . ?
C26 C27 1.387(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.446(12) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
O1 Ni1 O10 174.1(2) . . ?
O1 Ni1 O2 89.7(2) . . ?
O10 Ni1 O2 93.8(2) . . ?
O1 Ni1 O9 93.0(2) . . ?
O10 Ni1 O9 83.4(2) . . ?
O2 Ni1 O9 177.2(2) . . ?
O1 Ni1 O11 92.8(2) . . ?
O10 Ni1 O11 82.2(2) . . ?
O2 Ni1 O11 96.4(2) . . ?
O9 Ni1 O11 82.7(2) . . ?
O1 Ni1 O13 94.3(2) . . ?
O10 Ni1 O13 90.4(2) . . ?
O2 Ni1 O13 90.1(3) . . ?
O9 Ni1 O13 90.5(2) . . ?
O11 Ni1 O13 170.5(2) . . ?
O3 Ni2 O11 175.1(2) . . ?
O3 Ni2 O12 94.4(2) . . ?
O11 Ni2 O12 83.7(2) . . ?
O3 Ni2 O4 88.7(2) . . ?
O11 Ni2 O4 93.4(2) . . ?
O12 Ni2 O4 176.1(2) . . ?
O3 Ni2 O10 93.0(2) . . ?
O11 Ni2 O10 82.3(2) . . ?
O12 Ni2 O10 82.9(2) . . ?
O4 Ni2 O10 99.3(2) . . ?
O3 Ni2 O15 97.9(3) . . ?
O11 Ni2 O15 86.5(2) . . ?
O12 Ni2 O15 89.0(2) . . ?
O4 Ni2 O15 88.2(3) . . ?
O10 Ni2 O15 166.9(2) . . ?
O5 Ni3 O9 177.7(2) . . ?
O5 Ni3 O6 90.2(2) . . ?
O9 Ni3 O6 91.0(2) . . ?
O5 Ni3 O11 95.3(2) . . ?
O9 Ni3 O11 83.3(2) . . ?
O6 Ni3 O11 172.9(2) . . ?
O5 Ni3 O12 96.9(2) . . ?
O9 Ni3 O12 81.1(2) . . ?
O6 Ni3 O12 92.7(2) . . ?
O11 Ni3 O12 82.15(19) . . ?
O5 Ni3 O14 92.5(2) . . ?
O9 Ni3 O14 89.4(2) . . ?
O6 Ni3 O14 93.7(2) . . ?
O11 Ni3 O14 90.7(2) . . ?
O12 Ni3 O14 168.7(2) . . ?
O7 Ni4 O8 89.3(2) . . ?
O7 Ni4 O10 94.4(2) . . ?
O8 Ni4 O10 176.0(2) . . ?
O7 Ni4 O12 174.1(2) . . ?
O8 Ni4 O12 93.1(2) . . ?
O10 Ni4 O12 83.3(2) . . ?
O7 Ni4 O9 92.8(2) . . ?
O8 Ni4 O9 97.8(2) . . ?
O10 Ni4 O9 83.3(2) . . ?
O12 Ni4 O9 81.5(2) . . ?
O7 Ni4 O16 96.3(3) . . ?
O8 Ni4 O16 89.3(3) . . ?
O10 Ni4 O16 89.0(3) . . ?
O12 Ni4 O16 89.1(3) . . ?
O9 Ni4 O16 168.5(2) . . ?
C1 O1 Ni1 125.9(5) . . ?
C7 O2 Ni1 125.4(6) . . ?
C8 O3 Ni2 124.2(5) . . ?
C14 O4 Ni2 122.5(6) . . ?
C15 O5 Ni3 127.1(5) . . ?
C21 O6 Ni3 126.0(6) . . ?
C22 O7 Ni4 126.6(5) . . ?
C28 O8 Ni4 126.0(6) . . ?
C29 O9 Ni3 119.0(5) . . ?
C29 O9 Ni4 118.9(5) . . ?
Ni3 O9 Ni4 99.0(2) . . ?
C29 O9 Ni1 122.2(5) . . ?
Ni3 O9 Ni1 97.0(2) . . ?
Ni4 O9 Ni1 95.5(2) . . ?
C30 O10 Ni1 118.8(5) . . ?
C30 O10 Ni4 121.0(5) . . ?
Ni1 O10 Ni4 96.5(2) . . ?
C30 O10 Ni2 121.1(5) . . ?
Ni1 O10 Ni2 97.6(2) . . ?
Ni4 O10 Ni2 96.2(2) . . ?
C31 O11 Ni2 119.5(5) . . ?
C31 O11 Ni3 123.4(5) . . ?
Ni2 O11 Ni3 96.9(2) . . ?
C31 O11 Ni1 118.2(5) . . ?
Ni2 O11 Ni1 97.4(2) . . ?
Ni3 O11 Ni1 95.8(2) . . ?
C32 O12 Ni2 119.8(5) . . ?
C32 O12 Ni4 120.2(5) . . ?
Ni2 O12 Ni4 96.6(2) . . ?
C32 O12 Ni3 120.7(5) . . ?
Ni2 O12 Ni3 96.2(2) . . ?
Ni4 O12 Ni3 97.9(2) . . ?
C33 O13 Ni1 125.3(6) . . ?
C33 O13 H13 107.4(19) . . ?
Ni1 O13 H13 124(2) . . ?
C34 O14 Ni3 125.6(6) . . ?
C34 O14 H14 106.3(19) . . ?
Ni3 O14 H14 122(2) . . ?
C35 O15 Ni2 136.3(7) . . ?
C35 O15 H15 107.4(18) . . ?
Ni2 O15 H15 113.9(17) . . ?
C36 O16 Ni4 133.2(7) . . ?
C36 O16 H16 114(9) . . ?
Ni4 O16 H16 113(9) . . ?
O1 C1 C2 120.7(8) . . ?
O1 C1 C6 124.3(8) . . ?
C2 C1 C6 114.9(8) . . ?
C3 C2 C1 124.0(9) . . ?
C3 C2 Br1 119.2(7) . . ?
C1 C2 Br1 116.7(7) . . ?
C4 C3 C2 119.1(9) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 120.2(9) . . ?
C5 C4 Cl1 120.6(8) . . ?
C3 C4 Cl1 119.2(8) . . ?
C4 C5 C6 121.4(9) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.3(9) . . ?
C5 C6 C7 116.9(8) . . ?
C1 C6 C7 122.8(8) . . ?
O2 C7 C6 127.0(8) . . ?
O2 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
O3 C8 C13 124.9(8) . . ?
O3 C8 C9 121.0(8) . . ?
C13 C8 C9 114.1(8) . . ?
C10 C9 C8 123.6(9) . . ?
C10 C9 Br2 118.6(8) . . ?
C8 C9 Br2 117.8(7) . . ?
C9 C10 C11 118.9(9) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.9(10) . . ?
C12 C11 Cl2 121.1(9) . . ?
C10 C11 Cl2 117.9(8) . . ?
C11 C12 C13 120.5(10) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 121.6(9) . . ?
C12 C13 C14 116.7(9) . . ?
C8 C13 C14 121.7(8) . . ?
O4 C14 C13 128.4(8) . . ?
O4 C14 H14A 115.8 . . ?
C13 C14 H14A 115.8 . . ?
O5 C15 C16 121.1(7) . . ?
O5 C15 C20 125.1(7) . . ?
C16 C15 C20 113.8(7) . . ?
C17 C16 C15 124.2(8) . . ?
C17 C16 Br4 119.4(7) . . ?
C15 C16 Br4 116.3(6) . . ?
C16 C17 C18 120.1(8) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.1(8) . . ?
C19 C18 Cl4 121.3(7) . . ?
C17 C18 Cl4 119.6(7) . . ?
C18 C19 C20 121.1(8) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 121.2(8) . . ?
C19 C20 C21 116.4(8) . . ?
C15 C20 C21 122.4(8) . . ?
O6 C21 C20 127.4(8) . . ?
O6 C21 H21 116.3 . . ?
C20 C21 H21 116.3 . . ?
O7 C22 C27 125.1(8) . . ?
O7 C22 C23 119.9(8) . . ?
C27 C22 C23 114.9(8) . . ?
C24 C23 C22 122.5(9) . . ?
C24 C23 Br3 117.9(7) . . ?
C22 C23 Br3 119.5(7) . . ?
C23 C24 C25 120.0(9) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.4(8) . . ?
C26 C25 Cl3 120.7(8) . . ?
C24 C25 Cl3 119.8(8) . . ?
C25 C26 C27 121.7(9) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 121.2(8) . . ?
C26 C27 C28 116.1(8) . . ?
C22 C27 C28 122.7(8) . . ?
O8 C28 C27 128.0(9) . . ?
O8 C28 H28 116.0 . . ?
C27 C28 H28 116.0 . . ?
O9 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O11 C31 H31A 109.5 . . ?
O11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O13 C33 H33A 109.5 . . ?
O13 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O13 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O14 C34 H34A 109.5 . . ?
O14 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O14 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O15 C35 H35A 109.5 . . ?
O15 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O15 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O16 C36 H36A 109.5 . . ?
O16 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O16 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 160.2(6) . . . . ?
Ni1 O1 C1 C6 -21.3(12) . . . . ?
O1 C1 C2 C3 -177.4(8) . . . . ?
C6 C1 C2 C3 4.0(13) . . . . ?
O1 C1 C2 Br1 -1.5(11) . . . . ?
C6 C1 C2 Br1 179.9(6) . . . . ?
C1 C2 C3 C4 -2.5(15) . . . . ?
Br1 C2 C3 C4 -178.3(7) . . . . ?
C2 C3 C4 C5 -0.4(15) . . . . ?
C2 C3 C4 Cl1 178.6(7) . . . . ?
C3 C4 C5 C6 1.4(15) . . . . ?
Cl1 C4 C5 C6 -177.6(8) . . . . ?
C4 C5 C6 C1 0.3(15) . . . . ?
C4 C5 C6 C7 177.0(9) . . . . ?
O1 C1 C6 C5 178.6(8) . . . . ?
C2 C1 C6 C5 -2.9(13) . . . . ?
O1 C1 C6 C7 2.1(14) . . . . ?
C2 C1 C6 C7 -179.3(9) . . . . ?
Ni1 O2 C7 C6 6.0(15) . . . . ?
C5 C6 C7 O2 -170.6(10) . . . . ?
C1 C6 C7 O2 6.0(16) . . . . ?
Ni2 O3 C8 C13 -17.9(12) . . . . ?
Ni2 O3 C8 C9 162.1(6) . . . . ?
O3 C8 C9 C10 -173.7(9) . . . . ?
C13 C8 C9 C10 6.3(14) . . . . ?
O3 C8 C9 Br2 6.7(12) . . . . ?
C13 C8 C9 Br2 -173.3(6) . . . . ?
C8 C9 C10 C11 -2.2(16) . . . . ?
Br2 C9 C10 C11 177.4(9) . . . . ?
C9 C10 C11 C12 -3.2(18) . . . . ?
C9 C10 C11 Cl2 175.7(8) . . . . ?
C10 C11 C12 C13 3.9(19) . . . . ?
Cl2 C11 C12 C13 -174.9(9) . . . . ?
C11 C12 C13 C8 0.7(17) . . . . ?
C11 C12 C13 C14 -176.0(11) . . . . ?
O3 C8 C13 C12 174.5(9) . . . . ?
C9 C8 C13 C12 -5.4(13) . . . . ?
O3 C8 C13 C14 -9.0(15) . . . . ?
C9 C8 C13 C14 171.0(9) . . . . ?
Ni2 O4 C14 C13 13.5(14) . . . . ?
C12 C13 C14 O4 -172.0(10) . . . . ?
C8 C13 C14 O4 11.3(16) . . . . ?
Ni3 O5 C15 C16 -172.3(6) . . . . ?
Ni3 O5 C15 C20 7.7(12) . . . . ?
O5 C15 C16 C17 -174.8(8) . . . . ?
C20 C15 C16 C17 5.3(13) . . . . ?
O5 C15 C16 Br4 6.4(12) . . . . ?
C20 C15 C16 Br4 -173.5(6) . . . . ?
C15 C16 C17 C18 0.0(15) . . . . ?
Br4 C16 C17 C18 178.7(7) . . . . ?
C16 C17 C18 C19 -3.5(14) . . . . ?
C16 C17 C18 Cl4 174.6(7) . . . . ?
C17 C18 C19 C20 1.4(14) . . . . ?
Cl4 C18 C19 C20 -176.7(7) . . . . ?
C18 C19 C20 C15 4.3(13) . . . . ?
C18 C19 C20 C21 -173.7(9) . . . . ?
O5 C15 C20 C19 172.8(8) . . . . ?
C16 C15 C20 C19 -7.3(12) . . . . ?
O5 C15 C20 C21 -9.3(13) . . . . ?
C16 C15 C20 C21 170.7(8) . . . . ?
Ni3 O6 C21 C20 14.9(14) . . . . ?
C19 C20 C21 O6 174.9(9) . . . . ?
C15 C20 C21 O6 -3.1(15) . . . . ?
Ni4 O7 C22 C27 9.9(12) . . . . ?
Ni4 O7 C22 C23 -173.5(6) . . . . ?
O7 C22 C23 C24 178.0(9) . . . . ?
C27 C22 C23 C24 -5.0(13) . . . . ?
O7 C22 C23 Br3 -2.2(12) . . . . ?
C27 C22 C23 Br3 174.8(6) . . . . ?
C22 C23 C24 C25 1.4(15) . . . . ?
Br3 C23 C24 C25 -178.4(8) . . . . ?
C23 C24 C25 C26 2.0(15) . . . . ?
C23 C24 C25 Cl3 -179.8(8) . . . . ?
C24 C25 C26 C27 -1.6(16) . . . . ?
Cl3 C25 C26 C27 -179.8(7) . . . . ?
C25 C26 C27 C22 -2.3(15) . . . . ?
C25 C26 C27 C28 176.5(9) . . . . ?
O7 C22 C27 C26 -177.8(9) . . . . ?
C23 C22 C27 C26 5.3(13) . . . . ?
O7 C22 C27 C28 3.4(14) . . . . ?
C23 C22 C27 C28 -173.4(9) . . . . ?
Ni4 O8 C28 C27 -6.9(15) . . . . ?
C26 C27 C28 O8 176.1(10) . . . . ?
C22 C27 C28 O8 -5.1(16) . . . . ?

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.140

