# 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 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1828388'
_audit_update_record             
;
2018-12-27 deposited with the CCDC.
2019-01-17 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            'C50.52 H66 Br4 Cl1.48 N8.52 Ni2 O14 Pb2 S2.52'
_chemical_formula_weight         2001.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.410(3)
_cell_length_b                   38.410(3)
_cell_length_c                   12.7948(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16347(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13451
_cell_measurement_theta_min      3.412
_cell_measurement_theta_max      27.499

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_F_000             8696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    7.517
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_T_max  1.000
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a


_diffrn_reflns_number            13451
_diffrn_reflns_av_unetI/netI     0.1419
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.412
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8323
_reflns_number_gt                5312
_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.
 
 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       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8323
_refine_ls_number_parameters     400
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.50288(2) 0.06191(2) 0.51660(3) 0.02842(13) Uani 1 1 d D . . . .
Ni1 Ni 0.53934(4) 0.07487(4) 0.77014(8) 0.0252(3) Uani 1 1 d . . . . .
N1 N 0.5376(2) 0.0211(3) 0.7544(6) 0.028(2) Uani 1 1 d . . . . .
C1 C 0.5326(3) -0.0108(4) 0.7460(7) 0.027(2) Uani 1 1 d . . . . .
S1 S 0.52492(8) -0.05710(8) 0.73541(19) 0.0304(6) Uani 1 1 d . . . . .
Br27 Br 0.70381(4) 0.25759(4) 0.53342(10) 0.0600(4) Uani 1 1 d . . . . .
Br15 Br 0.33799(3) 0.04657(3) 0.87221(8) 0.0332(3) Uani 1 1 d . . . . .
O11 O 0.48520(19) 0.0510(2) 0.6971(4) 0.0277(17) Uani 1 1 d . . . . .
C12 C 0.4531(3) 0.0482(3) 0.7399(6) 0.023(2) Uani 1 1 d . . . . .
C13 C 0.4212(3) 0.0435(3) 0.6753(7) 0.024(2) Uani 1 1 d . . . . .
O131 O 0.42731(18) 0.0406(2) 0.5697(4) 0.0270(16) Uani 1 1 d . . . . .
C132 C 0.4006(3) 0.0424(4) 0.4977(7) 0.040(3) Uani 1 1 d . . . . .
H13A H 0.374266 0.019462 0.506896 0.060 Uiso 1 1 calc R U . . .
H13B H 0.409763 0.042469 0.427859 0.060 Uiso 1 1 calc R U . . .
H13C H 0.399463 0.066544 0.509087 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3873(3) 0.0422(3) 0.7114(7) 0.022(2) Uani 1 1 d . . . . .
H14 H 0.367438 0.039965 0.665670 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3832(3) 0.0445(3) 0.8201(7) 0.023(2) Uani 1 1 d . . . . .
C16 C 0.4118(3) 0.0469(3) 0.8882(7) 0.019(2) Uani 1 1 d . . . . .
H16 H 0.407912 0.046928 0.959931 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4471(3) 0.0492(3) 0.8486(7) 0.025(2) Uani 1 1 d . . . . .
C18 C 0.4754(3) 0.0498(3) 0.9255(7) 0.026(2) Uani 1 1 d . . . . .
H18 H 0.466297 0.044381 0.994173 0.031 Uiso 1 1 calc R U . . .
N19 N 0.5116(2) 0.0571(2) 0.9092(5) 0.0241(19) Uani 1 1 d . . . . .
C20 C 0.5327(3) 0.0522(3) 0.9971(7) 0.030(2) Uani 1 1 d . . . . .
H20A H 0.533811 0.027749 0.986341 0.036 Uiso 1 1 calc R U . . .
H20B H 0.516968 0.048419 1.059676 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5754(3) 0.0865(3) 1.0168(7) 0.032(3) Uani 1 1 d . . . . .
C211 C 0.5746(3) 0.1248(3) 1.0338(7) 0.042(3) Uani 1 1 d . . . . .
H21A H 0.601001 0.145975 1.052381 0.062 Uiso 1 1 calc R U . . .
H21B H 0.556136 0.121030 1.089135 0.062 Uiso 1 1 calc R U . . .
H21C H 0.566093 0.131928 0.970702 0.062 Uiso 1 1 calc R U . . .
C212 C 0.5902(3) 0.0747(4) 1.1145(8) 0.051(3) Uani 1 1 d . . . . .
H21D H 0.593812 0.052347 1.098606 0.077 Uiso 1 1 calc R U . . .
H21E H 0.570649 0.067382 1.169327 0.077 Uiso 1 1 calc R U . . .
H21F H 0.615284 0.097104 1.136887 0.077 Uiso 1 1 calc R U . . .
C22 C 0.6039(3) 0.0904(4) 0.9295(7) 0.036(3) Uani 1 1 d . . . . .
H22A H 0.631236 0.109271 0.950936 0.044 Uiso 1 1 calc R U . . .
H22B H 0.602052 0.064511 0.918940 0.044 Uiso 1 1 calc R U . . .
N23 N 0.5958(3) 0.1041(3) 0.8284(6) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.6249(3) 0.1334(4) 0.7843(7) 0.036(3) Uani 1 1 d . . . . .
H24 H 0.648851 0.146022 0.821687 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6255(3) 0.1500(3) 0.6819(7) 0.034(3) Uani 1 1 d . . . . .
C26 C 0.6585(3) 0.1882(3) 0.6569(8) 0.033(3) Uani 1 1 d . . . . .
H26 H 0.678627 0.201865 0.706118 0.040 Uiso 1 1 calc R U . . .
C27 C 0.6611(3) 0.2051(3) 0.5619(8) 0.038(3) Uani 1 1 d . . . . .
C28 C 0.6328(3) 0.1845(4) 0.4846(8) 0.043(3) Uani 1 1 d . . . . .
H28 H 0.635350 0.195782 0.418791 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6011(3) 0.1472(3) 0.5068(7) 0.028(2) Uani 1 1 d . . . . .
O291 O 0.5720(2) 0.1236(2) 0.4345(4) 0.0346(19) Uani 1 1 d . . . . .
C292 C 0.5739(3) 0.1428(4) 0.3348(7) 0.057(4) Uani 1 1 d . . . . .
H29A H 0.573342 0.167183 0.346853 0.086 Uiso 1 1 calc R U . . .
H29B H 0.551367 0.124969 0.292436 0.086 Uiso 1 1 calc R U . . .
H29C H 0.598414 0.148976 0.299462 0.086 Uiso 1 1 calc R U . . .
C30 C 0.5945(3) 0.1285(3) 0.6068(7) 0.025(2) Uani 1 1 d . . . . .
O31 O 0.56236(18) 0.09430(19) 0.6245(4) 0.0226(15) Uani 1 1 d . . . . .
O1W O 0.5351(2) 0.1301(2) 0.7792(5) 0.043(2) Uani 1 1 d . . . . .
O51A O 0.5450(2) 0.0216(2) 0.4806(6) 0.046(2) Uani 0.441(15) 1 d . . P A 1
C52A C 0.5738(7) 0.0455(7) 0.4158(18) 0.031(6) Uiso 0.441(15) 1 d . . P A 1
H52A H 0.570179 0.050367 0.346581 0.037 Uiso 0.441(15) 1 calc R U P A 1
N53A N 0.6116(3) 0.0627(3) 0.4693(7) 0.041(2) Uani 0.441(15) 1 d . . P A 1
C54A C 0.6178(9) 0.0564(8) 0.5641(19) 0.046(8) Uiso 0.441(15) 1 d . . P A 1
H54A H 0.633082 0.081607 0.599654 0.069 Uiso 0.441(15) 1 calc R U P A 1
H54B H 0.632560 0.042225 0.564748 0.069 Uiso 0.441(15) 1 calc R U P A 1
H54C H 0.592542 0.040525 0.598917 0.069 Uiso 0.441(15) 1 calc R U P A 1
C55A C 0.6435(9) 0.0908(9) 0.388(2) 0.057(9) Uiso 0.441(15) 1 d . . P A 1
H55A H 0.660588 0.080201 0.369613 0.085 Uiso 0.441(15) 1 calc R U P A 1
H55B H 0.659378 0.117201 0.417130 0.085 Uiso 0.441(15) 1 calc R U P A 1
H55C H 0.630048 0.092437 0.326142 0.085 Uiso 0.441(15) 1 calc R U P A 1
O51B O 0.5450(2) 0.0216(2) 0.4806(6) 0.051(2) Uani 0.559(15) 1 d . . P A 2
C52B C 0.5797(6) 0.0400(6) 0.5302(15) 0.033(5) Uiso 0.559(15) 1 d . . P A 2
H52B H 0.581857 0.037454 0.601798 0.040 Uiso 0.559(15) 1 calc R U P A 2
N53B N 0.6116(3) 0.0627(3) 0.4693(7) 0.041(2) Uani 0.559(15) 1 d . . P A 2
C54B C 0.6130(8) 0.0650(8) 0.3655(17) 0.059(7) Uiso 0.559(15) 1 d . . P A 2
H54D H 0.628076 0.053120 0.339129 0.088 Uiso 0.559(15) 1 calc R U P A 2
H54E H 0.625784 0.092700 0.344607 0.088 Uiso 0.559(15) 1 calc R U P A 2
H54F H 0.586188 0.050878 0.337958 0.088 Uiso 0.559(15) 1 calc R U P A 2
C55B C 0.6501(6) 0.0886(6) 0.5322(14) 0.041(6) Uiso 0.559(15) 1 d . . P A 2
H55D H 0.644863 0.082393 0.605184 0.062 Uiso 0.559(15) 1 calc R U P A 2
H55E H 0.658869 0.116555 0.521284 0.062 Uiso 0.559(15) 1 calc R U P A 2
H55F H 0.670788 0.083219 0.509568 0.062 Uiso 0.559(15) 1 calc R U P A 2
C2 C 0.507(2) 0.1514(8) 0.496(5) 0.108(8) Uiso 0.257(10) 1 d D U P A 1
N2 N 0.4853(8) 0.1172(6) 0.488(4) 0.108(8) Uiso 0.257(10) 1 d D U P A 1
S2 S 0.5404(6) 0.1995(6) 0.4793(15) 0.108(8) Uiso 0.257(10) 1 d D U P A 1
Cl2 Cl 0.50241(16) 0.13526(17) 0.5574(4) 0.074(2) Uani 0.743(10) 1 d . . P A 2
O2W O 0.7243(4) 0.2635(4) 0.8328(10) 0.083(5) Uani 0.75 1 d . . P B 1
O3W O 0.7471(10) 0.2939(10) 0.787(2) 0.049(9) Uiso 0.25 1 d . . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O11 2.385(6) . ?
Pb1 O31 2.415(6) . ?
Pb1 N2 2.557(10) . ?
Pb1 O131 2.680(6) . ?
Pb1 O291 2.734(7) . ?
Pb1 O51B 2.783(8) . ?
Pb1 O51A 2.783(8) . ?
Pb1 O51A 2.787(8) 10_656 ?
Pb1 Cl2 2.874(5) . ?
Pb1 S1 3.373(2) 10_656 ?
Pb1 Ni1 3.4692(12) . ?
Ni1 N19 2.010(7) . ?
Ni1 N23 2.020(8) . ?
Ni1 O11 2.032(6) . ?
Ni1 O31 2.037(6) . ?
Ni1 N1 2.041(9) . ?
Ni1 O1W 2.209(8) . ?
N1 C1 1.146(12) . ?
C1 S1 1.658(12) . ?
Br27 C27 1.891(10) . ?
Br15 C15 1.900(9) . ?
O11 C12 1.303(10) . ?
C12 C17 1.413(12) . ?
C12 C13 1.414(12) . ?
C13 C14 1.358(12) . ?
C13 O131 1.385(10) . ?
O131 C132 1.407(10) . ?
C132 H13A 0.9600 . ?
C132 H13B 0.9600 . ?
C132 H13C 0.9600 . ?
C14 C15 1.408(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(12) . ?
C16 C17 1.408(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.457(13) . ?
C18 N19 1.294(12) . ?
C18 H18 0.9300 . ?
N19 C20 1.451(11) . ?
C20 C21 1.527(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C211 1.502(15) . ?
C21 C22 1.519(13) . ?
C21 C212 1.531(13) . ?
C211 H21A 0.9600 . ?
C211 H21B 0.9600 . ?
C211 H21C 0.9600 . ?
C212 H21D 0.9600 . ?
C212 H21E 0.9600 . ?
C212 H21F 0.9600 . ?
C22 N23 1.488(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N23 C24 1.255(12) . ?
C24 C25 1.451(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.414(14) . ?
C25 C30 1.430(12) . ?
C26 C27 1.359(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(14) . ?
C28 C29 1.366(15) . ?
C28 H28 0.9300 . ?
C29 O291 1.384(10) . ?
C29 C30 1.427(13) . ?
O291 C292 1.457(11) . ?
C292 H29A 0.9600 . ?
C292 H29B 0.9600 . ?
C292 H29C 0.9600 . ?
C30 O31 1.295(11) . ?
O51A C52A 1.32(2) . ?
C52A N53A 1.43(2) . ?
C52A H52A 0.9300 . ?
N53A C54A 1.28(3) . ?
N53A C55A 1.56(3) . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
O51B C52B 1.32(2) . ?
C52B N53B 1.34(2) . ?
C52B H52B 0.9300 . ?
N53B C54B 1.33(2) . ?
N53B C55B 1.53(2) . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
C2 N2 1.156(10) . ?
C2 S2 1.654(10) . ?

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
O11 Pb1 O31 69.5(2) . . ?
O11 Pb1 N2 96.6(12) . . ?
O31 Pb1 N2 103.2(8) . . ?
O11 Pb1 O131 62.04(18) . . ?
O31 Pb1 O131 127.84(18) . . ?
N2 Pb1 O131 66.1(8) . . ?
O11 Pb1 O291 126.3(2) . . ?
O31 Pb1 O291 60.97(19) . . ?
N2 Pb1 O291 76.7(8) . . ?
O131 Pb1 O291 142.8(2) . . ?
O11 Pb1 O51B 104.8(2) . . ?
O31 Pb1 O51B 73.6(2) . . ?
O131 Pb1 O51B 135.7(2) . . ?
O291 Pb1 O51B 80.5(2) . . ?
O11 Pb1 O51A 104.8(2) . . ?
O31 Pb1 O51A 73.6(2) . . ?
N2 Pb1 O51A 155.2(11) . . ?
O131 Pb1 O51A 135.7(2) . . ?
O291 Pb1 O51A 80.5(2) . . ?
O11 Pb1 O51A 79.5(2) . 10_656 ?
O31 Pb1 O51A 119.7(2) . 10_656 ?
N2 Pb1 O51A 131.4(6) . 10_656 ?
O131 Pb1 O51A 69.8(2) . 10_656 ?
O291 Pb1 O51A 143.0(2) . 10_656 ?
O51B Pb1 O51A 66.1(3) . 10_656 ?
O51A Pb1 O51A 66.1(3) . 10_656 ?
O11 Pb1 Cl2 81.7(2) . . ?
O31 Pb1 Cl2 81.90(18) . . ?
O131 Pb1 Cl2 73.51(19) . . ?
O291 Pb1 Cl2 72.5(2) . . ?
O51B Pb1 Cl2 150.05(19) . . ?
O11 Pb1 S1 149.53(15) . 10_656 ?
O31 Pb1 S1 140.09(15) . 10_656 ?
N2 Pb1 S1 72.6(12) . 10_656 ?
O131 Pb1 S1 87.76(13) . 10_656 ?
O291 Pb1 S1 79.86(13) . 10_656 ?
O51B Pb1 S1 93.87(17) . 10_656 ?
O51A Pb1 S1 93.87(17) . 10_656 ?
O51A Pb1 S1 86.58(18) 10_656 10_656 ?
Cl2 Pb1 S1 94.05(12) . 10_656 ?
O11 Pb1 Ni1 34.77(15) . . ?
O31 Pb1 Ni1 35.04(14) . . ?
N2 Pb1 Ni1 105.7(12) . . ?
O131 Pb1 Ni1 96.00(12) . . ?
O291 Pb1 Ni1 95.01(12) . . ?
O51B Pb1 Ni1 85.94(17) . . ?
O51A Pb1 Ni1 85.94(17) . . ?
O51A Pb1 Ni1 98.05(17) 10_656 . ?
Cl2 Pb1 Ni1 83.64(11) . . ?
S1 Pb1 Ni1 174.82(5) 10_656 . ?
N19 Ni1 N23 95.8(3) . . ?
N19 Ni1 O11 90.3(3) . . ?
N23 Ni1 O11 172.6(3) . . ?
N19 Ni1 O31 173.4(3) . . ?
N23 Ni1 O31 89.1(3) . . ?
O11 Ni1 O31 84.5(2) . . ?
N19 Ni1 N1 89.9(3) . . ?
N23 Ni1 N1 94.7(3) . . ?
O11 Ni1 N1 89.4(3) . . ?
O31 Ni1 N1 94.0(3) . . ?
N19 Ni1 O1W 90.0(3) . . ?
N23 Ni1 O1W 91.1(3) . . ?
O11 Ni1 O1W 84.7(3) . . ?
O31 Ni1 O1W 85.6(3) . . ?
N1 Ni1 O1W 174.1(3) . . ?
N19 Ni1 Pb1 132.2(2) . . ?
N23 Ni1 Pb1 132.0(2) . . ?
O11 Ni1 Pb1 42.00(16) . . ?
O31 Ni1 Pb1 42.91(17) . . ?
N1 Ni1 Pb1 87.5(2) . . ?
O1W Ni1 Pb1 88.22(18) . . ?
C1 N1 Ni1 173.2(8) . . ?
N1 C1 S1 179.1(10) . . ?
C1 S1 Pb1 91.1(3) . 10_656 ?
C12 O11 Ni1 123.8(5) . . ?
C12 O11 Pb1 126.6(5) . . ?
Ni1 O11 Pb1 103.2(3) . . ?
O11 C12 C17 124.9(8) . . ?
O11 C12 C13 119.3(7) . . ?
C17 C12 C13 115.8(8) . . ?
C14 C13 O131 121.8(9) . . ?
C14 C13 C12 124.1(8) . . ?
O131 C13 C12 114.1(8) . . ?
C13 O131 C132 118.5(7) . . ?
C13 O131 Pb1 115.1(5) . . ?
C132 O131 Pb1 121.6(5) . . ?
O131 C132 H13A 109.5 . . ?
O131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
O131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C13 C14 C15 117.8(9) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C16 C15 C14 121.6(8) . . ?
C16 C15 Br15 119.6(7) . . ?
C14 C15 Br15 118.8(7) . . ?
C15 C16 C17 119.3(8) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C12 121.2(9) . . ?
C16 C17 C18 116.4(8) . . ?
C12 C17 C18 122.3(9) . . ?
N19 C18 C17 127.5(8) . . ?
N19 C18 H18 116.2 . . ?
C17 C18 H18 116.2 . . ?
C18 N19 C20 117.3(8) . . ?
C18 N19 Ni1 123.1(6) . . ?
C20 N19 Ni1 119.7(6) . . ?
N19 C20 C21 116.4(8) . . ?
N19 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
N19 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C211 C21 C22 112.2(9) . . ?
C211 C21 C20 109.3(9) . . ?
C22 C21 C20 111.9(8) . . ?
C211 C21 C212 111.3(8) . . ?
C22 C21 C212 105.9(9) . . ?
C20 C21 C212 106.0(9) . . ?
C21 C211 H21A 109.5 . . ?
C21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C21 C212 H21D 109.5 . . ?
C21 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C21 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
N23 C22 C21 113.9(8) . . ?
N23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
N23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 N23 C22 117.2(8) . . ?
C24 N23 Ni1 124.1(7) . . ?
C22 N23 Ni1 118.7(7) . . ?
N23 C24 C25 127.6(9) . . ?
N23 C24 H24 116.2 . . ?
C25 C24 H24 116.2 . . ?
C26 C25 C30 120.2(10) . . ?
C26 C25 C24 118.0(9) . . ?
C30 C25 C24 121.8(10) . . ?
C27 C26 C25 120.9(9) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.9(10) . . ?
C26 C27 Br27 120.0(8) . . ?
C28 C27 Br27 119.1(8) . . ?
C29 C28 C27 118.9(10) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 O291 123.5(9) . . ?
C28 C29 C30 123.8(9) . . ?
O291 C29 C30 112.7(9) . . ?
C29 O291 C292 115.6(8) . . ?
C29 O291 Pb1 115.4(5) . . ?
C292 O291 Pb1 123.9(6) . . ?
O291 C292 H29A 109.5 . . ?
O291 C292 H29B 109.5 . . ?
H29A C292 H29B 109.5 . . ?
O291 C292 H29C 109.5 . . ?
H29A C292 H29C 109.5 . . ?
H29B C292 H29C 109.5 . . ?
O31 C30 C29 120.5(8) . . ?
O31 C30 C25 124.4(9) . . ?
C29 C30 C25 115.1(9) . . ?
C30 O31 Ni1 123.4(6) . . ?
C30 O31 Pb1 126.7(6) . . ?
Ni1 O31 Pb1 102.1(3) . . ?
C52A O51A Pb1 103.6(11) . . ?
C52A O51A Pb1 130.6(11) . 10_656 ?
Pb1 O51A Pb1 113.9(3) . 10_656 ?
O51A C52A N53A 108.9(16) . . ?
O51A C52A H52A 125.5 . . ?
N53A C52A H52A 125.5 . . ?
C54A N53A C52A 127.3(18) . . ?
C54A N53A C55A 127.5(18) . . ?
C52A N53A C55A 105.2(15) . . ?
N53A C54A H54A 109.5 . . ?
N53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
N53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N53A C55A H55A 109.5 . . ?
N53A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
N53A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C52B O51B Pb1 109.5(10) . . ?
Pb1 O51B Pb1 113.9(3) . 10_656 ?
O51B C52B N53B 114.8(15) . . ?
O51B C52B H52B 122.6 . . ?
N53B C52B H52B 122.6 . . ?
C54B N53B C52B 128.0(16) . . ?
C54B N53B C55B 119.2(15) . . ?
C52B N53B C55B 112.9(12) . . ?
N53B C54B H54D 109.5 . . ?
N53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
N53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N53B C55B H55D 109.5 . . ?
N53B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
N53B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
N2 C2 S2 167(5) . . ?
C2 N2 Pb1 126(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C132 H13A Br15 0.96 3.02 3.965(11) 169.9 8_544
C292 H29A S2 0.96 2.76 3.55(2) 141.1 .
C292 H29B S1 0.96 2.81 3.683(11) 152.4 10_656
C292 H29C S2 0.96 3.00 3.87(2) 151.0 18_545
C52B H52B N1 0.93 2.46 3.19(2) 136.4 .
C55B H55F Br15 0.96 2.85 3.78(2) 161.8 14_556

_refine_diff_density_max         1.208
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.199



