# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1487863'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 Cd N3 Ni O8 S'
_chemical_formula_weight         720.74

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   7.7212(4)
_cell_length_b                   16.2457(10)
_cell_length_c                   23.8774(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2995.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16951
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      29.99


_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  1.000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            16951
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         29.99
_reflns_number_total             7895
_reflns_number_gt                7070
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0376P)²+3.7142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_number_reflns         7895
_refine_ls_number_parameters     382
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.151
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.11847(5) 0.98115(3) 0.572041(16) 0.02757(10) Uani 1 1 d . A .
Ni1 Ni 0.23479(7) 1.09562(4) 0.68260(3) 0.01933(14) Uani 1 1 d . . .
C1 C 0.3677(8) 0.9617(4) 0.4602(3) 0.0382(14) Uani 1 1 d . . .
N1 N 0.2996(8) 0.9706(4) 0.5030(2) 0.0531(16) Uani 1 1 d . . .
S1 S 0.4594(2) 0.95000(12) 0.40006(7) 0.0465(4) Uani 1 1 d . . .
O11 O 0.1399(4) 1.1103(2) 0.60455(14) 0.0223(7) Uani 1 1 d . . .
C12 C 0.0500(6) 1.1728(3) 0.5850(2) 0.0207(10) Uani 1 1 d . . .
C13 C -0.0472(6) 1.1626(4) 0.5344(2) 0.0250(11) Uani 1 1 d . A .
C14 C -0.1394(7) 1.2267(4) 0.5118(2) 0.0302(12) Uani 1 1 d . . .
H14 H -0.2025 1.2188 0.4790 0.036 Uiso 1 1 calc R . .
C15 C -0.1390(7) 1.3028(4) 0.5373(2) 0.0329(13) Uani 1 1 d . . .
H15 H -0.2002 1.3461 0.5213 0.039 Uiso 1 1 calc R . .
C16 C -0.0485(6) 1.3154(4) 0.5865(2) 0.0283(12) Uani 1 1 d . . .
H16 H -0.0488 1.3671 0.6032 0.034 Uiso 1 1 calc R . .
C17 C 0.0448(6) 1.2500(3) 0.6115(2) 0.0225(10) Uani 1 1 d . . .
C18 C 0.1294(7) 1.2681(3) 0.6642(2) 0.0252(11) Uani 1 1 d . . .
H18 H 0.1225 1.3225 0.6762 0.030 Uiso 1 1 calc R . .
N19 N 0.2125(5) 1.2191(3) 0.69647(19) 0.0243(10) Uani 1 1 d . . .
C20 C 0.2863(7) 1.2557(4) 0.7480(2) 0.0323(13) Uani 1 1 d . . .
H20A H 0.2275 1.3072 0.7557 0.039 Uiso 1 1 calc R . .
H20B H 0.4077 1.2681 0.7416 0.039 Uiso 1 1 calc R . .
C21 C 0.2713(8) 1.2009(4) 0.7984(2) 0.0369(14) Uani 1 1 d . . .
H21A H 0.1517 1.1834 0.8019 0.044 Uiso 1 1 calc R . .
H21B H 0.2992 1.2330 0.8315 0.044 Uiso 1 1 calc R . .
C22 C 0.3848(8) 1.1254(4) 0.7978(2) 0.0337(12) Uani 1 1 d . . .
H22A H 0.5012 1.1412 0.7869 0.040 Uiso 1 1 calc R . .
H22B H 0.3903 1.1026 0.8353 0.040 Uiso 1 1 calc R . .
N23 N 0.3209(5) 1.0618(3) 0.75890(19) 0.0252(10) Uani 1 1 d . . .
C24 C 0.3206(6) 0.9871(4) 0.7776(2) 0.0253(11) Uani 1 1 d . . .
H24 H 0.3553 0.9803 0.8146 0.030 Uiso 1 1 calc R . .
C25 C 0.2730(6) 0.9135(4) 0.7482(2) 0.0265(11) Uani 1 1 d . . .
C26 C 0.2639(7) 0.8405(4) 0.7791(3) 0.0334(13) Uani 1 1 d . . .
H26 H 0.2839 0.8424 0.8175 0.040 Uiso 1 1 calc R . .
C27 C 0.2271(7) 0.7671(4) 0.7549(3) 0.0384(15) Uani 1 1 d . . .
H27 H 0.2202 0.7197 0.7766 0.046 Uiso 1 1 calc R . .
C28 C 0.1993(7) 0.7631(4) 0.6970(3) 0.0344(14) Uani 1 1 d . . .
H28 H 0.1736 0.7128 0.6804 0.041 Uiso 1 1 calc R . .
C29 C 0.2097(6) 0.8327(4) 0.6643(3) 0.0292(12) Uani 1 1 d . . .
C30 C 0.2403(6) 0.9106(3) 0.6905(2) 0.0246(10) Uani 1 1 d . . .
O31 O 0.2426(4) 0.9771(2) 0.65749(14) 0.0241(7) Uani 1 1 d . . .
O291 O 0.1958(5) 0.8353(2) 0.60740(18) 0.0317(9) Uani 1 1 d . . .
C33 C 0.1629(10) 0.7587(4) 0.5792(3) 0.0543(19) Uani 1 1 d . . .
H33A H 0.0519 0.7368 0.5910 0.065 Uiso 1 1 calc R . .
H33B H 0.2519 0.7191 0.5889 0.065 Uiso 1 1 calc R . .
C34 C 0.1621(11) 0.7720(6) 0.5184(4) 0.072(3) Uani 1 1 d . . .
H34A H 0.1588 0.7198 0.4996 0.108 Uiso 1 1 calc R . .
H34B H 0.2650 0.8011 0.5077 0.108 Uiso 1 1 calc R . .
H34C H 0.0621 0.8037 0.5082 0.108 Uiso 1 1 calc R . .
O5 O 0.4952(4) 1.1123(3) 0.65708(16) 0.0274(9) Uani 1 1 d D . .
H41 H 0.562(6) 1.072(3) 0.653(3) 0.033 Uiso 1 1 d D . .
C42 C 0.5409(8) 1.1681(5) 0.6141(3) 0.0429(16) Uani 1 1 d . . .
H42A H 0.4810 1.2192 0.6197 0.064 Uiso 1 1 calc R . .
H42B H 0.5090 1.1454 0.5785 0.064 Uiso 1 1 calc R . .
H42C H 0.6636 1.1775 0.6150 0.064 Uiso 1 1 calc R . .
O1 O -0.0358(5) 1.0781(3) 0.70483(16) 0.0299(9) Uani 1 1 d D . .
H51 H -0.061(8) 1.061(4) 0.6731(14) 0.036 Uiso 1 1 d D . .
C52 C -0.1089(8) 1.0386(4) 0.7521(2) 0.0418(16) Uani 1 1 d . . .
H52A H -0.0555 1.0593 0.7855 0.063 Uiso 1 1 calc R . .
H52B H -0.0898 0.9804 0.7494 0.063 Uiso 1 1 calc R . .
H52C H -0.2311 1.0495 0.7533 0.063 Uiso 1 1 calc R . .
O61 O -0.1230(5) 0.9142(3) 0.5717(2) 0.0460(10) Uani 1 1 d . . .
C62 C -0.2432(7) 0.9423(4) 0.6027(3) 0.0327(12) Uani 1 1 d . . .
O63 O -0.2395(5) 1.0041(3) 0.62910(18) 0.0449(12) Uani 1 1 d . . .
C64 C -0.4035(8) 0.8885(5) 0.6034(4) 0.057(2) Uani 1 1 d . . .
H64A H -0.3711 0.8323 0.5967 0.085 Uiso 1 1 calc R . .
H64B H -0.4819 0.9064 0.5746 0.085 Uiso 1 1 calc R . .
H64C H -0.4592 0.8928 0.6392 0.085 Uiso 1 1 calc R . .
O131 O -0.0392(5) 1.0843(3) 0.51291(16) 0.0321(9) Uani 1 1 d . . .
C131 C -0.1522(9) 1.0618(5) 0.4674(3) 0.0521(19) Uani 0.667(14) 1 d PD A 1
H13A H -0.1779 1.0035 0.4700 0.063 Uiso 0.667(14) 1 calc PR A 1
H13B H -0.2604 1.0916 0.4713 0.063 Uiso 0.667(14) 1 calc PR A 1
C132 C -0.0812(13) 1.0786(8) 0.4130(3) 0.047(3) Uani 0.667(14) 1 d PD A 1
H13C H -0.1626 1.0623 0.3847 0.056 Uiso 0.667(14) 1 calc PR A 1
H13D H 0.0246 1.0483 0.4083 0.056 Uiso 0.667(14) 1 calc PR A 1
H13E H -0.0580 1.1364 0.4096 0.056 Uiso 0.667(14) 1 calc PR A 1
C133 C -0.1522(9) 1.0618(5) 0.4674(3) 0.0521(19) Uani 0.333(14) 1 d PD A 2
H13F H -0.1598 1.1072 0.4411 0.063 Uiso 0.333(14) 1 calc PR A 2
H13G H -0.2675 1.0512 0.4818 0.063 Uiso 0.333(14) 1 calc PR A 2
C134 C -0.087(2) 0.9873(14) 0.4380(9) 0.060(9) Uani 0.333(14) 1 d PD A 2
H13H H -0.1605 0.9752 0.4066 0.072 Uiso 0.333(14) 1 calc PR A 2
H13I H -0.0868 0.9415 0.4633 0.072 Uiso 0.333(14) 1 calc PR A 2
H13J H 0.0289 0.9972 0.4249 0.072 Uiso 0.333(14) 1 calc PR A 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
Cd1 O61 2.159(4) . ?
Cd1 N1 2.168(6) . ?
Cd1 O11 2.244(4) . ?
Cd1 O31 2.255(3) . ?
Cd1 O131 2.507(4) . ?
Cd1 O291 2.585(4) . ?
Ni1 N23 2.016(5) . ?
Ni1 O11 2.017(3) . ?
Ni1 O31 2.017(4) . ?
Ni1 N19 2.040(5) . ?
Ni1 O5 2.119(4) . ?
Ni1 O1 2.175(4) . ?
C1 N1 1.158(8) . ?
C1 S1 1.613(7) . ?
O11 C12 1.314(6) . ?
C12 C17 1.406(8) . ?
C12 C13 1.432(7) . ?
C13 O131 1.373(7) . ?
C13 C14 1.373(8) . ?
C14 C15 1.379(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.415(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.449(7) . ?
C18 N19 1.280(7) . ?
C18 H18 0.9300 . ?
N19 C20 1.481(7) . ?
C20 C21 1.502(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.507(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N23 1.474(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N23 C24 1.293(7) . ?
C24 C25 1.435(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(8) . ?
C25 C30 1.401(7) . ?
C26 C27 1.354(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.401(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(8) . ?
C28 H28 0.9300 . ?
C29 O291 1.363(7) . ?
C29 C30 1.432(8) . ?
C30 O31 1.338(6) . ?
O291 C33 1.437(8) . ?
C33 C34 1.467(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O5 C42 1.413(7) . ?
O5 H41 0.84(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O1 C52 1.415(7) . ?
O1 H51 0.83(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O61 C62 1.272(7) . ?
C62 O63 1.186(7) . ?
C62 C64 1.515(9) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
O131 C133 1.441(7) . ?
O131 C131 1.441(7) . ?
C131 C132 1.435(10) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C132 H13C 0.9600 . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C133 C134 1.488(15) . ?
C133 H13F 0.9700 . ?
C133 H13G 0.9700 . ?
C134 H13H 0.9600 . ?
C134 H13I 0.9600 . ?
C134 H13J 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
O61 Cd1 N1 120.9(2) . . ?
O61 Cd1 O11 122.44(14) . . ?
N1 Cd1 O11 106.8(2) . . ?
O61 Cd1 O31 110.88(16) . . ?
N1 Cd1 O31 114.29(19) . . ?
O11 Cd1 O31 71.51(13) . . ?
O61 Cd1 O131 85.12(16) . . ?
N1 Cd1 O131 86.44(19) . . ?
O11 Cd1 O131 66.76(13) . . ?
O31 Cd1 O131 137.34(14) . . ?
O61 Cd1 O291 74.88(15) . . ?
N1 Cd1 O291 91.5(2) . . ?
O11 Cd1 O291 136.66(12) . . ?
O31 Cd1 O291 65.15(13) . . ?
O131 Cd1 O291 155.34(13) . . ?
N23 Ni1 O11 170.87(18) . . ?
N23 Ni1 O31 89.92(18) . . ?
O11 Ni1 O31 81.33(14) . . ?
N23 Ni1 N19 98.6(2) . . ?
O11 Ni1 N19 90.17(16) . . ?
O31 Ni1 N19 171.50(16) . . ?
N23 Ni1 O5 88.95(15) . . ?
O11 Ni1 O5 93.67(14) . . ?
O31 Ni1 O5 90.48(15) . . ?
N19 Ni1 O5 90.06(16) . . ?
N23 Ni1 O1 93.49(16) . . ?
O11 Ni1 O1 83.79(15) . . ?
O31 Ni1 O1 88.65(15) . . ?
N19 Ni1 O1 90.44(16) . . ?
O5 Ni1 O1 177.41(15) . . ?
N1 C1 S1 179.0(6) . . ?
C1 N1 Cd1 166.7(6) . . ?
C12 O11 Ni1 127.6(3) . . ?
C12 O11 Cd1 124.1(3) . . ?
Ni1 O11 Cd1 103.63(14) . . ?
O11 C12 C17 123.0(4) . . ?
O11 C12 C13 119.1(5) . . ?
C17 C12 C13 117.9(5) . . ?
O131 C13 C14 125.4(5) . . ?
O131 C13 C12 113.5(5) . . ?
C14 C13 C12 121.1(5) . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 119.7(5) . . ?
C12 C17 C18 124.0(5) . . ?
C16 C17 C18 116.4(5) . . ?
N19 C18 C17 128.5(5) . . ?
N19 C18 H18 115.7 . . ?
C17 C18 H18 115.7 . . ?
C18 N19 C20 116.3(5) . . ?
C18 N19 Ni1 123.8(4) . . ?
C20 N19 Ni1 119.8(4) . . ?
N19 C20 C21 113.4(5) . . ?
N19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
N19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 115.4(5) . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
N23 C22 C21 112.5(5) . . ?
N23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
N23 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C24 N23 C22 116.2(5) . . ?
C24 N23 Ni1 124.6(4) . . ?
C22 N23 Ni1 119.2(4) . . ?
N23 C24 C25 127.8(5) . . ?
N23 C24 H24 116.1 . . ?
C25 C24 H24 116.1 . . ?
C26 C25 C30 118.7(6) . . ?
C26 C25 C24 117.5(5) . . ?
C30 C25 C24 123.8(5) . . ?
C27 C26 C25 122.1(6) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 119.6(6) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.8(6) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
O291 C29 C28 125.9(6) . . ?
O291 C29 C30 114.9(5) . . ?
C28 C29 C30 119.2(6) . . ?
O31 C30 C25 123.3(5) . . ?
O31 C30 C29 117.3(5) . . ?
C25 C30 C29 119.3(5) . . ?
C30 O31 Ni1 126.6(3) . . ?
C30 O31 Cd1 123.4(3) . . ?
Ni1 O31 Cd1 103.21(15) . . ?
C29 O291 C33 117.0(5) . . ?
C29 O291 Cd1 111.9(3) . . ?
C33 O291 Cd1 126.8(4) . . ?
O291 C33 C34 109.7(6) . . ?
O291 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O291 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 O5 Ni1 121.8(3) . . ?
C42 O5 H41 106(4) . . ?
Ni1 O5 H41 121(4) . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C52 O1 Ni1 129.6(4) . . ?
C52 O1 H51 119(5) . . ?
Ni1 O1 H51 93(4) . . ?
O1 C52 H52A 109.5 . . ?
O1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C62 O61 Cd1 116.6(4) . . ?
O63 C62 O61 126.6(6) . . ?
O63 C62 C64 120.1(5) . . ?
O61 C62 C64 113.3(6) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C13 O131 C133 119.3(4) . . ?
C13 O131 C131 119.3(4) . . ?
C133 O131 C131 0.0(8) . . ?
C13 O131 Cd1 115.5(3) . . ?
C133 O131 Cd1 123.4(4) . . ?
C131 O131 Cd1 123.4(4) . . ?
C132 C131 O131 113.8(7) . . ?
C132 C131 H13A 108.8 . . ?
O131 C131 H13A 108.8 . . ?
C132 C131 H13B 108.8 . . ?
O131 C131 H13B 108.8 . . ?
H13A C131 H13B 107.7 . . ?
C131 C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13C C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
O131 C133 C134 110.9(8) . . ?
O131 C133 H13F 109.5 . . ?
C134 C133 H13F 109.5 . . ?
O131 C133 H13G 109.5 . . ?
C134 C133 H13G 109.5 . . ?
H13F C133 H13G 108.0 . . ?
C133 C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C133 C134 H13J 109.5 . . ?
H13H C134 H13J 109.5 . . ?
H13I C134 H13J 109.5 . . ?

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
O1 H51 O63 0.83(2) 1.96(4) 2.681(6) 144(6) .
O5 H41 O63 0.84(2) 1.98(3) 2.781(6) 161(6) 1_655

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.524
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1487864'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H34 Cd Cl N5 Ni O4 S'
_chemical_formula_weight         707.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   13.4856(10)
_cell_length_b                   13.7310(12)
_cell_length_c                   15.4020(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2852.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17512
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_T_max  1.000


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            17512
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         30.00
_reflns_number_total             7872
_reflns_number_gt                7119
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1142P)²+0.7099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         7872
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1829
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.25396(6) 0.98437(6) 0.32845(4) 0.01892(17) Uani 1 1 d . . .
Cd1 Cd 0.10541(3) 1.17238(3) 0.38597(2) 0.02091(12) Uani 1 1 d . . .
N1 N 0.1401(5) 1.2660(5) 0.4951(4) 0.0324(14) Uani 1 1 d . . .
C1 C 0.1293(5) 1.3359(6) 0.5374(4) 0.0286(14) Uani 1 1 d . . .
S1 S 0.11509(17) 1.43226(15) 0.59719(13) 0.0404(5) Uani 1 1 d . . .
Cl2 Cl -0.03831(18) 1.1885(2) 0.29060(13) 0.0597(8) Uani 1 1 d . . .
O11 O 0.1384(3) 1.0126(3) 0.4132(3) 0.0209(9) Uani 1 1 d . . .
C12 C 0.0660(5) 0.9506(5) 0.4292(3) 0.0194(11) Uani 1 1 d . . .
C13 C -0.0239(5) 0.9866(5) 0.4672(4) 0.0218(12) Uani 1 1 d . . .
O131 O -0.0220(3) 1.0833(3) 0.4885(3) 0.0214(9) Uani 1 1 d . . .
C14 C -0.1044(6) 0.9256(5) 0.4797(4) 0.0266(13) Uani 1 1 d . . .
H14 H -0.1627 0.9506 0.5030 0.032 Uiso 1 1 calc R . .
C15 C -0.0992(5) 0.8274(5) 0.4580(4) 0.0301(14) Uani 1 1 d . . .
H15 H -0.1542 0.7873 0.4650 0.036 Uiso 1 1 calc R . .
C16 C -0.0113(6) 0.7900(6) 0.4258(4) 0.0287(14) Uani 1 1 d . . .
H16 H -0.0070 0.7239 0.4131 0.034 Uiso 1 1 calc R . .
C17 C 0.0712(5) 0.8495(5) 0.4121(3) 0.0231(13) Uani 1 1 d . . .
C18 C 0.1620(6) 0.8005(5) 0.3808(4) 0.0292(14) Uani 1 1 d . . .
H18 H 0.1604 0.7328 0.3811 0.035 Uiso 1 1 calc R . .
N19 N 0.2427(4) 0.8391(4) 0.3532(3) 0.0251(11) Uani 1 1 d . . .
C20 C 0.3214(6) 0.7733(6) 0.3271(5) 0.0333(16) Uani 1 1 d . . .
H20A H 0.2957 0.7073 0.3260 0.040 Uiso 1 1 calc R . .
H20B H 0.3740 0.7756 0.3699 0.040 Uiso 1 1 calc R . .
C21 C 0.3650(7) 0.7979(6) 0.2371(4) 0.040(2) Uani 1 1 d . . .
H21A H 0.4039 0.7428 0.2173 0.048 Uiso 1 1 calc R . .
H21B H 0.3107 0.8066 0.1966 0.048 Uiso 1 1 calc R . .
C22 C 0.4275(7) 0.8852(6) 0.2349(5) 0.042(2) Uani 1 1 d . . .
H22A H 0.4633 0.8867 0.1802 0.050 Uiso 1 1 calc R . .
H22B H 0.4760 0.8812 0.2812 0.050 Uiso 1 1 calc R . .
N23 N 0.3713(4) 0.9767(5) 0.2443(3) 0.0260(12) Uani 1 1 d . . .
C24 C 0.4022(5) 1.0504(5) 0.1994(4) 0.0265(14) Uani 1 1 d . . .
H24 H 0.4567 1.0387 0.1639 0.032 Uiso 1 1 calc R . .
C25 C 0.3631(5) 1.1487(5) 0.1968(4) 0.0215(12) Uani 1 1 d . . .
C26 C 0.4034(5) 1.2092(5) 0.1307(4) 0.0250(13) Uani 1 1 d . . .
H26 H 0.4532 1.1854 0.0948 0.030 Uiso 1 1 calc R . .
C27 C 0.3692(5) 1.3025(6) 0.1195(4) 0.0306(15) Uani 1 1 d . . .
H27 H 0.3941 1.3408 0.0748 0.037 Uiso 1 1 calc R . .
C28 C 0.2961(5) 1.3404(5) 0.1761(4) 0.0229(12) Uani 1 1 d . . .
H28 H 0.2739 1.4040 0.1692 0.027 Uiso 1 1 calc R . .
C29 C 0.2577(4) 1.2832(5) 0.2416(3) 0.0204(11) Uani 1 1 d . . .
C30 C 0.2880(4) 1.1846(5) 0.2524(3) 0.0192(12) Uani 1 1 d . . .
C292 C 0.1335(5) 1.4022(5) 0.2834(4) 0.0265(14) Uani 1 1 d . . .
H29A H 0.0672 1.3986 0.3076 0.032 Uiso 1 1 calc R . .
H29B H 0.1274 1.4133 0.2214 0.032 Uiso 1 1 calc R . .
C293 C 0.1886(6) 1.4872(6) 0.3244(5) 0.0371(17) Uani 1 1 d . . .
H29C H 0.2508 1.4964 0.2952 0.056 Uiso 1 1 calc R . .
H29D H 0.2004 1.4737 0.3847 0.056 Uiso 1 1 calc R . .
H29E H 0.1494 1.5453 0.3192 0.056 Uiso 1 1 calc R . .
C132 C -0.1145(6) 1.1235(6) 0.5192(5) 0.0339(16) Uani 1 1 d . . .
H13A H -0.1353 1.0901 0.5717 0.041 Uiso 1 1 calc R . .
H13B H -0.1657 1.1151 0.4756 0.041 Uiso 1 1 calc R . .
C133 C -0.0996(6) 1.2290(6) 0.5374(5) 0.0372(17) Uani 1 1 d . . .
H13C H -0.0818 1.2620 0.4847 0.056 Uiso 1 1 calc R . .
H13D H -0.0475 1.2368 0.5793 0.056 Uiso 1 1 calc R . .
H13E H -0.1598 1.2563 0.5599 0.056 Uiso 1 1 calc R . .
O31 O 0.2450(3) 1.1312(3) 0.3129(3) 0.0227(9) Uani 1 1 d . . .
O291 O 0.1839(4) 1.3109(4) 0.2980(3) 0.0272(10) Uani 1 1 d . . .
N2 N 0.1424(5) 0.9649(5) 0.2275(3) 0.0320(14) Uani 1 1 d . . .
H2A H 0.1265 0.9012 0.2260 0.038 Uiso 1 1 calc R . .
H2B H 0.0876 0.9974 0.2442 0.038 Uiso 1 1 calc R . .
C3 C 0.1651(6) 0.9947(8) 0.1391(4) 0.044(2) Uani 1 1 d . . .
H3A H 0.2061 0.9450 0.1125 0.053 Uiso 1 1 calc R . .
H3B H 0.2039 1.0542 0.1414 0.053 Uiso 1 1 calc R . .
C4 C 0.0755(5) 1.0122(6) 0.0811(4) 0.0269(14) Uani 1 1 d . . .
H4B H 0.0400 0.9516 0.0724 0.032 Uiso 1 1 calc R . .
H4A H 0.0310 1.0583 0.1086 0.032 Uiso 1 1 calc R . .
C5 C 0.1103(7) 1.0528(6) -0.0072(4) 0.0362(17) Uani 1 1 d . . .
H5B H 0.0544 1.0841 -0.0353 0.043 Uiso 1 1 calc R . .
H5A H 0.1601 1.1024 0.0034 0.043 Uiso 1 1 calc R . .
N6 N 0.1509(4) 0.9824(5) -0.0655(3) 0.0253(11) Uani 1 1 d . . .
H6A H 0.0988 0.9502 -0.0882 0.030 Uiso 1 1 calc R . .
H6B H 0.1838 0.9392 -0.0324 0.030 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O31 2.034(5) . ?
Ni1 N19 2.037(6) . ?
Ni1 N23 2.049(5) . ?
Ni1 O11 2.069(4) . ?
Ni1 N6 2.127(5) 2_575 ?
Ni1 N2 2.181(5) . ?
Cd1 N1 2.167(6) . ?
Cd1 O31 2.266(4) . ?
Cd1 O11 2.278(5) . ?
Cd1 Cl2 2.442(2) . ?
Cd1 O291 2.564(5) . ?
Cd1 O131 2.635(4) . ?
N1 C1 1.168(10) . ?
C1 S1 1.624(8) . ?
O11 C12 1.318(7) . ?
C12 C17 1.415(9) . ?
C12 C13 1.434(9) . ?
C13 O131 1.368(8) . ?
C13 C14 1.385(9) . ?
O131 C132 1.444(8) . ?
C14 C15 1.391(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.478(10) . ?
C18 N19 1.283(10) . ?
C18 H18 0.9300 . ?
N19 C20 1.451(9) . ?
C20 C21 1.542(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.467(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N23 1.474(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N23 C24 1.294(9) . ?
C24 C25 1.449(10) . ?
C24 H24 0.9300 . ?
C25 C30 1.414(8) . ?
C25 C26 1.422(8) . ?
C26 C27 1.372(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.415(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(8) . ?
C28 H28 0.9300 . ?
C29 O291 1.375(7) . ?
C29 C30 1.424(10) . ?
C30 O31 1.319(7) . ?
C292 O291 1.443(8) . ?
C292 C293 1.522(11) . ?
C292 H29A 0.9700 . ?
C292 H29B 0.9700 . ?
C293 H29C 0.9600 . ?
C293 H29D 0.9600 . ?
C293 H29E 0.9600 . ?
C132 C133 1.489(11) . ?
C132 H13A 0.9700 . ?
C132 H13B 0.9700 . ?
C133 H13C 0.9600 . ?
C133 H13D 0.9600 . ?
C133 H13E 0.9600 . ?
N2 C3 1.454(8) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C3 C4 1.521(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.542(9) . ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?
C5 N6 1.428(9) . ?
C5 H5B 0.9700 . ?
C5 H5A 0.9700 . ?
N6 Ni1 2.127(5) 2_574 ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Ni1 N19 171.3(2) . . ?
O31 Ni1 N23 91.2(2) . . ?
N19 Ni1 N23 97.2(2) . . ?
O31 Ni1 O11 81.04(18) . . ?
N19 Ni1 O11 90.5(2) . . ?
N23 Ni1 O11 172.1(2) . . ?
O31 Ni1 N6 85.0(2) . 2_575 ?
N19 Ni1 N6 96.4(2) . 2_575 ?
N23 Ni1 N6 91.7(2) . 2_575 ?
O11 Ni1 N6 86.0(2) . 2_575 ?
O31 Ni1 N2 89.8(2) . . ?
N19 Ni1 N2 87.8(2) . . ?
N23 Ni1 N2 94.3(2) . . ?
O11 Ni1 N2 87.3(2) . . ?
N6 Ni1 N2 172.1(2) 2_575 . ?
N1 Cd1 O31 110.8(2) . . ?
N1 Cd1 O11 112.7(2) . . ?
O31 Cd1 O11 71.86(15) . . ?
N1 Cd1 Cl2 125.7(2) . . ?
O31 Cd1 Cl2 112.53(13) . . ?
O11 Cd1 Cl2 110.67(13) . . ?
N1 Cd1 O291 83.2(2) . . ?
O31 Cd1 O291 65.15(15) . . ?
O11 Cd1 O291 137.01(15) . . ?
Cl2 Cd1 O291 86.69(13) . . ?
N1 Cd1 O131 87.20(19) . . ?
O31 Cd1 O131 136.38(15) . . ?
O11 Cd1 O131 64.53(14) . . ?
Cl2 Cd1 O131 83.38(11) . . ?
O291 Cd1 O131 158.46(15) . . ?
C1 N1 Cd1 153.2(6) . . ?
N1 C1 S1 179.2(7) . . ?
C12 O11 Ni1 123.7(4) . . ?
C12 O11 Cd1 120.8(4) . . ?
Ni1 O11 Cd1 102.20(19) . . ?
O11 C12 C17 124.2(6) . . ?
O11 C12 C13 118.7(6) . . ?
C17 C12 C13 117.1(6) . . ?
O131 C13 C14 124.6(6) . . ?
O131 C13 C12 114.6(5) . . ?
C14 C13 C12 120.7(6) . . ?
C13 O131 C132 115.7(5) . . ?
C13 O131 Cd1 108.6(3) . . ?
C132 O131 Cd1 125.6(4) . . ?
C13 C14 C15 120.9(7) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.3(7) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 120.5(6) . . ?
C16 C17 C18 116.2(6) . . ?
C12 C17 C18 123.3(6) . . ?
N19 C18 C17 128.5(7) . . ?
N19 C18 H18 115.8 . . ?
C17 C18 H18 115.8 . . ?
C18 N19 C20 117.1(6) . . ?
C18 N19 Ni1 122.0(5) . . ?
C20 N19 Ni1 120.2(5) . . ?
N19 C20 C21 113.0(6) . . ?
N19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
N19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 114.8(6) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 N23 113.5(7) . . ?
C21 C22 H22A 108.9 . . ?
N23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
N23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 N23 C22 116.6(6) . . ?
C24 N23 Ni1 123.1(5) . . ?
C22 N23 Ni1 120.2(5) . . ?
N23 C24 C25 128.7(6) . . ?
N23 C24 H24 115.6 . . ?
C25 C24 H24 115.6 . . ?
C30 C25 C26 120.2(6) . . ?
C30 C25 C24 124.6(6) . . ?
C26 C25 C24 115.1(6) . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O291 C29 C28 125.2(6) . . ?
O291 C29 C30 113.4(5) . . ?
C28 C29 C30 121.3(6) . . ?
O31 C30 C25 123.3(6) . . ?
O31 C30 C29 119.0(5) . . ?
C25 C30 C29 117.7(5) . . ?
O291 C292 C293 111.9(6) . . ?
O291 C292 H29A 109.2 . . ?
C293 C292 H29A 109.2 . . ?
O291 C292 H29B 109.2 . . ?
C293 C292 H29B 109.2 . . ?
H29A C292 H29B 107.9 . . ?
C292 C293 H29C 109.5 . . ?
C292 C293 H29D 109.5 . . ?
H29C C293 H29D 109.5 . . ?
C292 C293 H29E 109.5 . . ?
H29C C293 H29E 109.5 . . ?
H29D C293 H29E 109.5 . . ?
O131 C132 C133 108.4(7) . . ?
O131 C132 H13A 110.0 . . ?
C133 C132 H13A 110.0 . . ?
O131 C132 H13B 110.0 . . ?
C133 C132 H13B 110.0 . . ?
H13A C132 H13B 108.4 . . ?
C132 C133 H13C 109.5 . . ?
C132 C133 H13D 109.5 . . ?
H13C C133 H13D 109.5 . . ?
C132 C133 H13E 109.5 . . ?
H13C C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C30 O31 Ni1 127.5(4) . . ?
C30 O31 Cd1 125.2(4) . . ?
Ni1 O31 Cd1 103.78(18) . . ?
C29 O291 C292 118.9(5) . . ?
C29 O291 Cd1 115.3(4) . . ?
C292 O291 Cd1 122.2(4) . . ?
C3 N2 Ni1 119.2(5) . . ?
C3 N2 H2A 107.5 . . ?
Ni1 N2 H2A 107.5 . . ?
C3 N2 H2B 107.5 . . ?
Ni1 N2 H2B 107.5 . . ?
H2A N2 H2B 107.0 . . ?
N2 C3 C4 115.3(6) . . ?
N2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
N2 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C3 109.5(6) . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
H4B C4 H4A 108.2 . . ?
N6 C5 C4 115.3(6) . . ?
N6 C5 H5B 108.5 . . ?
C4 C5 H5B 108.5 . . ?
N6 C5 H5A 108.5 . . ?
C4 C5 H5A 108.5 . . ?
H5B C5 H5A 107.5 . . ?
C5 N6 Ni1 124.7(5) . 2_574 ?
C5 N6 H6A 106.2 . . ?
Ni1 N6 H6A 106.2 2_574 . ?
C5 N6 H6B 106.2 . . ?
Ni1 N6 H6B 106.2 2_574 . ?
H6A N6 H6B 106.4 . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         3.730
_refine_diff_density_min         -2.371
_refine_diff_density_rms         0.207
####################################################################### 
# 
# 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 1487862'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 Cd Cl N5 Ni O6 S'
_chemical_formula_weight         779.25

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'
Cu Cu 0.3201 1.2651 '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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   12.8958(5)
_cell_length_b                   15.5589(4)
_cell_length_c                   16.5707(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3324.82(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20


_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    1.395

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  1.000



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            9946
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         30.00
_reflns_number_total             8117
_reflns_number_gt                7390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'



_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0322P)²+0.3330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(15)
_refine_ls_number_reflns         8117
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.26681(2) 0.122512(15) 0.720401(15) 0.02272(6) Uani 1 1 d . . .
Ni1 Ni 0.05072(4) 0.03650(3) 0.79909(3) 0.01965(10) Uani 1 1 d . . .
N1 N 0.4015(3) 0.0821(2) 0.7941(2) 0.0380(9) Uani 1 1 d . . .
C1 C 0.4794(4) 0.0594(3) 0.8054(3) 0.0327(9) Uani 1 1 d . . .
S1 S 0.59767(10) 0.02348(9) 0.82438(9) 0.0539(4) Uani 1 1 d . . .
Cl2 Cl 0.23585(9) 0.21068(5) 0.60184(5) 0.0324(2) Uani 1 1 d . . .
O11 O 0.1349(2) 0.14593(14) 0.80748(16) 0.0246(6) Uani 1 1 d . . .
C12 C 0.1293(3) 0.2070(2) 0.8624(2) 0.0217(7) Uani 1 1 d . . .
C13 C 0.2071(3) 0.2727(2) 0.8625(2) 0.0219(7) Uani 1 1 d . . .
O131 O 0.2825(2) 0.26174(14) 0.80528(16) 0.0275(6) Uani 1 1 d . . .
C132 C 0.3685(3) 0.3218(2) 0.8050(3) 0.0322(9) Uani 1 1 d . . .
H13A H 0.4029 0.3212 0.8570 0.039 Uiso 1 1 calc R . .
H13B H 0.3432 0.3795 0.7950 0.039 Uiso 1 1 calc R . .
C133 C 0.4430(4) 0.2962(3) 0.7404(3) 0.0449(12) Uani 1 1 d . . .
H13E H 0.4669 0.2387 0.7503 0.067 Uiso 1 1 calc R . .
H13D H 0.5010 0.3349 0.7405 0.067 Uiso 1 1 calc R . .
H13C H 0.4090 0.2985 0.6889 0.067 Uiso 1 1 calc R . .
C14 C 0.2019(3) 0.3391(2) 0.9163(2) 0.0302(9) Uani 1 1 d . . .
H14 H 0.2529 0.3813 0.9155 0.036 Uiso 1 1 calc R . .
C15 C 0.1216(4) 0.3447(2) 0.9725(3) 0.0379(11) Uani 1 1 d . . .
H15 H 0.1185 0.3907 1.0083 0.045 Uiso 1 1 calc R . .
C16 C 0.0476(3) 0.2820(2) 0.9742(2) 0.0313(9) Uani 1 1 d . . .
H16 H -0.0056 0.2854 1.0120 0.038 Uiso 1 1 calc R . .
C17 C 0.0503(3) 0.2124(2) 0.9202(2) 0.0231(7) Uani 1 1 d . . .
C18 C -0.0347(3) 0.1502(2) 0.9266(2) 0.0260(8) Uani 1 1 d . . .
H18 H -0.0857 0.1628 0.9645 0.031 Uiso 1 1 calc R . .
N19 N -0.0474(3) 0.08045(19) 0.88645(19) 0.0253(7) Uani 1 1 d . . .
C20 C -0.1471(3) 0.0373(3) 0.8994(3) 0.0386(10) Uani 1 1 d . . .
H20A H -0.1971 0.0597 0.8610 0.046 Uiso 1 1 calc R . .
H20B H -0.1720 0.0511 0.9531 0.046 Uiso 1 1 calc R . .
C21 C -0.1421(3) -0.0603(2) 0.8905(3) 0.0335(9) Uani 1 1 d . . .
H21A H -0.0868 -0.0818 0.9246 0.040 Uiso 1 1 calc R . .
H21B H -0.2067 -0.0845 0.9101 0.040 Uiso 1 1 calc R . .
C22 C -0.1241(3) -0.0916(2) 0.8055(3) 0.0307(9) Uani 1 1 d . . .
H22A H -0.1408 -0.1523 0.8024 0.037 Uiso 1 1 calc R . .
H22B H -0.1701 -0.0611 0.7690 0.037 Uiso 1 1 calc R . .
N23 N -0.0165(2) -0.07855(17) 0.77968(19) 0.0237(6) Uani 1 1 d . . .
C24 C 0.0313(3) -0.1426(2) 0.7480(2) 0.0282(8) Uani 1 1 d . . .
H24 H -0.0046 -0.1944 0.7465 0.034 Uiso 1 1 calc R . .
C25 C 0.1356(3) -0.1432(2) 0.7142(2) 0.0275(8) Uani 1 1 d . . .
C26 C 0.1781(4) -0.2246(2) 0.6957(3) 0.0359(10) Uani 1 1 d . . .
H26 H 0.1407 -0.2738 0.7089 0.043 Uiso 1 1 calc R . .
C27 C 0.2721(4) -0.2331(2) 0.6590(3) 0.0431(11) Uani 1 1 d . . .
H27 H 0.2991 -0.2873 0.6480 0.052 Uiso 1 1 calc R . .
C28 C 0.3271(4) -0.1594(2) 0.6383(3) 0.0353(10) Uani 1 1 d . . .
H28 H 0.3907 -0.1644 0.6123 0.042 Uiso 1 1 calc R . .
C29 C 0.2884(3) -0.0788(2) 0.6560(2) 0.0268(9) Uani 1 1 d . . .
O291 O 0.3359(2) -0.00202(15) 0.63353(17) 0.0281(6) Uani 1 1 d . . .
C292 C 0.4424(3) -0.0075(2) 0.6071(3) 0.0322(9) Uani 1 1 d . . .
H29B H 0.4471 -0.0430 0.5591 0.039 Uiso 1 1 calc R . .
H29A H 0.4846 -0.0335 0.6489 0.039 Uiso 1 1 calc R . .
C293 C 0.4808(4) 0.0813(3) 0.5891(3) 0.0423(11) Uani 1 1 d . . .
H29C H 0.4353 0.1083 0.5510 0.063 Uiso 1 1 calc R . .
H29E H 0.5494 0.0781 0.5668 0.063 Uiso 1 1 calc R . .
H29D H 0.4823 0.1144 0.6380 0.063 Uiso 1 1 calc R . .
C30 C 0.1910(3) -0.0684(2) 0.6958(2) 0.0221(7) Uani 1 1 d . . .
O31 O 0.15687(19) 0.00984(13) 0.71194(16) 0.0223(5) Uani 1 1 d . . .
O1 O -0.0555(2) 0.08738(15) 0.71498(17) 0.0296(6) Uani 1 1 d . . .
C2 C -0.0315(3) 0.1362(3) 0.6591(2) 0.0332(9) Uani 1 1 d . . .
H2 H 0.0377 0.1524 0.6545 0.040 Uiso 1 1 calc R . .
N2 N -0.0968(3) 0.1665(3) 0.6060(3) 0.0493(11) Uani 1 1 d . . .
C3 C -0.0632(5) 0.2328(4) 0.5474(4) 0.083(2) Uani 1 1 d . . .
H3C H -0.0970 0.2862 0.5595 0.124 Uiso 1 1 calc R . .
H3B H -0.0814 0.2149 0.4938 0.124 Uiso 1 1 calc R . .
H3A H 0.0106 0.2401 0.5509 0.124 Uiso 1 1 calc R . .
C4 C -0.2064(4) 0.1435(4) 0.6099(4) 0.081(2) Uani 1 1 d . . .
H4C H -0.2164 0.1002 0.6505 0.122 Uiso 1 1 calc R . .
H4A H -0.2283 0.1217 0.5585 0.122 Uiso 1 1 calc R . .
H4B H -0.2464 0.1935 0.6234 0.122 Uiso 1 1 calc R . .
O5 O 0.1499(2) -0.02690(16) 0.88088(16) 0.0295(6) Uani 1 1 d . . .
C6 C 0.2169(3) 0.0051(2) 0.9258(2) 0.0253(8) Uani 1 1 d . . .
H6 H 0.2038 0.0591 0.9475 0.030 Uiso 1 1 calc R . .
N6 N 0.3057(3) -0.0330(2) 0.9446(2) 0.0294(7) Uani 1 1 d . . .
C7 C 0.3331(4) -0.1136(3) 0.9069(3) 0.0423(11) Uani 1 1 d . . .
H7C H 0.3309 -0.1587 0.9464 0.064 Uiso 1 1 calc R . .
H7B H 0.4017 -0.1096 0.8848 0.064 Uiso 1 1 calc R . .
H7A H 0.2847 -0.1260 0.8645 0.064 Uiso 1 1 calc R . .
C8 C 0.3781(4) 0.0055(3) 1.0000(3) 0.0446(12) Uani 1 1 d . . .
H8C H 0.3539 0.0615 1.0152 0.067 Uiso 1 1 calc R . .
H8A H 0.4447 0.0104 0.9746 0.067 Uiso 1 1 calc R . .
H8B H 0.3840 -0.0299 1.0473 0.067 Uiso 1 1 calc R . .


_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
Cd1 N1 2.215(4) . ?
Cd1 O31 2.259(2) . ?
Cd1 O11 2.260(2) . ?
Cd1 Cl2 2.4292(9) . ?
Cd1 O291 2.573(3) . ?
Cd1 O131 2.591(2) . ?
Ni1 N23 2.015(3) . ?
Ni1 O11 2.024(2) . ?
Ni1 O31 2.033(3) . ?
Ni1 N19 2.041(3) . ?
Ni1 O5 2.109(3) . ?
Ni1 O1 2.109(3) . ?
N1 C1 1.081(5) . ?
C1 S1 1.654(5) . ?
O11 C12 1.318(4) . ?
C12 C17 1.400(5) . ?
C12 C13 1.433(5) . ?
C13 C14 1.367(5) . ?
C13 O131 1.369(4) . ?
O131 C132 1.450(4) . ?
C132 C133 1.492(6) . ?
C132 H13A 0.9700 . ?
C132 H13B 0.9700 . ?
C133 H13E 0.9600 . ?
C133 H13D 0.9600 . ?
C133 H13C 0.9600 . ?
C14 C15 1.395(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.405(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.467(5) . ?
C18 N19 1.283(4) . ?
C18 H18 0.9300 . ?
N19 C20 1.466(5) . ?
C20 C21 1.527(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.510(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N23 1.466(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
N23 C24 1.284(5) . ?
C24 C25 1.457(6) . ?
C24 H24 0.9300 . ?
C25 C30 1.399(5) . ?
C25 C26 1.414(5) . ?
C26 C27 1.363(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(5) . ?
C28 H28 0.9300 . ?
C29 O291 1.393(4) . ?
C29 C30 1.427(5) . ?
O291 C292 1.445(5) . ?
C292 C293 1.497(6) . ?
C292 H29B 0.9700 . ?
C292 H29A 0.9700 . ?
C293 H29C 0.9600 . ?
C293 H29E 0.9600 . ?
C293 H29D 0.9600 . ?
C30 O31 1.322(4) . ?
O1 C2 1.237(5) . ?
C2 N2 1.305(5) . ?
C2 H2 0.9300 . ?
N2 C4 1.459(7) . ?
N2 C3 1.482(6) . ?
C3 H3C 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3A 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
O5 C6 1.243(4) . ?
C6 N6 1.327(5) . ?
C6 H6 0.9300 . ?
N6 C8 1.440(5) . ?
N6 C7 1.445(5) . ?
C7 H7C 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7A 0.9600 . ?
C8 H8C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 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
N1 Cd1 O31 107.81(11) . . ?
N1 Cd1 O11 106.51(12) . . ?
O31 Cd1 O11 72.08(8) . . ?
N1 Cd1 Cl2 137.33(10) . . ?
O31 Cd1 Cl2 106.56(7) . . ?
O11 Cd1 Cl2 107.55(7) . . ?
N1 Cd1 O291 79.81(12) . . ?
O31 Cd1 O291 66.30(9) . . ?
O11 Cd1 O291 137.65(8) . . ?
Cl2 Cd1 O291 91.70(6) . . ?
N1 Cd1 O131 82.94(11) . . ?
O31 Cd1 O131 137.02(8) . . ?
O11 Cd1 O131 65.00(8) . . ?
Cl2 Cd1 O131 88.84(6) . . ?
O291 Cd1 O131 155.02(9) . . ?
N23 Ni1 O11 171.55(12) . . ?
N23 Ni1 O31 89.71(11) . . ?
O11 Ni1 O31 81.92(9) . . ?
N23 Ni1 N19 98.29(13) . . ?
O11 Ni1 N19 90.11(11) . . ?
O31 Ni1 N19 171.89(11) . . ?
N23 Ni1 O5 87.02(11) . . ?
O11 Ni1 O5 91.38(10) . . ?
O31 Ni1 O5 87.28(10) . . ?
N19 Ni1 O5 94.42(12) . . ?
N23 Ni1 O1 87.05(11) . . ?
O11 Ni1 O1 94.47(10) . . ?
O31 Ni1 O1 92.56(11) . . ?
N19 Ni1 O1 86.58(12) . . ?
O5 Ni1 O1 174.07(10) . . ?
C1 N1 Cd1 156.5(4) . . ?
N1 C1 S1 178.7(5) . . ?
C12 O11 Ni1 128.7(2) . . ?
C12 O11 Cd1 126.8(2) . . ?
Ni1 O11 Cd1 102.96(9) . . ?
O11 C12 C17 123.8(3) . . ?
O11 C12 C13 118.5(3) . . ?
C17 C12 C13 117.7(3) . . ?
C14 C13 O131 125.5(3) . . ?
C14 C13 C12 120.4(4) . . ?
O131 C13 C12 114.1(3) . . ?
C13 O131 C132 117.7(3) . . ?
C13 O131 Cd1 115.13(19) . . ?
C132 O131 Cd1 126.6(2) . . ?
O131 C132 C133 108.8(3) . . ?
O131 C132 H13A 109.9 . . ?
C133 C132 H13A 109.9 . . ?
O131 C132 H13B 109.9 . . ?
C133 C132 H13B 109.9 . . ?
H13A C132 H13B 108.3 . . ?
C132 C133 H13E 109.5 . . ?
C132 C133 H13D 109.5 . . ?
H13E C133 H13D 109.5 . . ?
C132 C133 H13C 109.5 . . ?
H13E C133 H13C 109.5 . . ?
H13D C133 H13C 109.5 . . ?
C13 C14 C15 121.3(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C16 120.0(4) . . ?
C12 C17 C18 123.6(3) . . ?
C16 C17 C18 116.4(3) . . ?
N19 C18 C17 128.0(4) . . ?
N19 C18 H18 116.0 . . ?
C17 C18 H18 116.0 . . ?
C18 N19 C20 115.0(3) . . ?
C18 N19 Ni1 124.9(3) . . ?
C20 N19 Ni1 119.6(2) . . ?
N19 C20 C21 113.8(3) . . ?
N19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
N19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 114.7(3) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N23 C22 C21 111.9(3) . . ?
N23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
N23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 N23 C22 117.8(3) . . ?
C24 N23 Ni1 123.3(3) . . ?
C22 N23 Ni1 118.9(2) . . ?
N23 C24 C25 127.2(3) . . ?
N23 C24 H24 116.4 . . ?
C25 C24 H24 116.4 . . ?
C30 C25 C26 120.0(4) . . ?
C30 C25 C24 123.4(3) . . ?
C26 C25 C24 116.5(3) . . ?
C27 C26 C25 121.9(4) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 118.9(4) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 O291 124.2(4) . . ?
C28 C29 C30 121.3(4) . . ?
O291 C29 C30 114.4(3) . . ?
C29 O291 C292 116.7(3) . . ?
C29 O291 Cd1 110.1(2) . . ?
C292 O291 Cd1 122.9(2) . . ?
O291 C292 C293 108.7(3) . . ?
O291 C292 H29B 110.0 . . ?
C293 C292 H29B 110.0 . . ?
O291 C292 H29A 110.0 . . ?
C293 C292 H29A 110.0 . . ?
H29B C292 H29A 108.3 . . ?
C292 C293 H29C 109.5 . . ?
C292 C293 H29E 109.5 . . ?
H29C C293 H29E 109.5 . . ?
C292 C293 H29D 109.5 . . ?
H29C C293 H29D 109.5 . . ?
H29E C293 H29D 109.5 . . ?
O31 C30 C25 123.4(3) . . ?
O31 C30 C29 119.4(3) . . ?
C25 C30 C29 117.1(3) . . ?
C30 O31 Ni1 123.8(2) . . ?
C30 O31 Cd1 121.2(2) . . ?
Ni1 O31 Cd1 102.72(9) . . ?
C2 O1 Ni1 124.2(3) . . ?
O1 C2 N2 124.4(4) . . ?
O1 C2 H2 117.8 . . ?
N2 C2 H2 117.8 . . ?
C2 N2 C4 120.4(4) . . ?
C2 N2 C3 120.3(4) . . ?
C4 N2 C3 118.9(4) . . ?
N2 C3 H3C 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3C C3 H3B 109.5 . . ?
N2 C3 H3A 109.5 . . ?
H3C C3 H3A 109.5 . . ?
H3B C3 H3A 109.5 . . ?
N2 C4 H4C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C6 O5 Ni1 128.2(2) . . ?
O5 C6 N6 124.2(3) . . ?
O5 C6 H6 117.9 . . ?
N6 C6 H6 117.9 . . ?
C6 N6 C8 121.6(4) . . ?
C6 N6 C7 119.7(4) . . ?
C8 N6 C7 118.6(4) . . ?
N6 C7 H7C 109.5 . . ?
N6 C7 H7B 109.5 . . ?
H7C C7 H7B 109.5 . . ?
N6 C7 H7A 109.5 . . ?
H7C C7 H7A 109.5 . . ?
H7B C7 H7A 109.5 . . ?
N6 C8 H8C 109.5 . . ?
N6 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.085
