# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_d8v4427_0mtotal_a
_database_code_depnum_ccdc_archive 'CCDC 2207828'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H16 N2 Ni O6 Pd S4.018)'
_chemical_formula_sum            'C26 H32 N4 Ni2 O12 Pd2 S8.03'
_chemical_formula_weight         1180.22
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'
Pd Pd -0.9988 1.0072 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.4894(6)
_cell_length_b                   12.3003(7)
_cell_length_c                   19.5961(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.597(3)
_cell_angle_gamma                90
_cell_volume                     2044.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0826 after correction.
The Ratio of minimum to maximum transmission is 0.7722.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1177
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30344
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         1.955
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3123
_reflns_number_total             3882
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+2.0693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(S6) = Uanis(S003)
Uanis(S1) = Uanis(S005)
Uanis(S4) = Uanis(S004)
Uanis(S2) = Uanis(S006)
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00P(H00P), C00Q(H00Q)
2.b Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C00M(H00D,H00E,H00F), C00O(H00G,H00I,H00K), C00R(H00L,
 H00M,H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd01 Pd 0.62400(3) 0.46871(2) 0.07116(2) 0.01326(8) Uani 1 1 d . . . . .
Ni02 Ni 0.67627(5) 0.41869(3) 0.19878(2) 0.01065(11) Uani 1 1 d . . . . .
S003 S 0.4934(6) 0.30353(12) 0.05820(7) 0.0169(6) Uani 0.924(12) 1 d . . . A -1
S004 S 0.3915(3) 0.55403(17) 0.09997(8) 0.0184(4) Uani 0.865(6) 1 d . . . A -1
S005 S 0.8557(2) 0.38045(16) 0.04251(8) 0.0178(4) Uani 0.826(4) 1 d . . . A -1
S006 S 0.7577(5) 0.63359(12) 0.08666(7) 0.0231(5) Uani 0.875(8) 1 d . . . A -1
O007 O 0.8971(3) 0.3701(2) 0.17713(12) 0.0252(6) Uani 1 1 d . . . . .
O008 O 0.7435(3) 0.57363(18) 0.21550(11) 0.0205(6) Uani 1 1 d . . . . .
O009 O 0.4505(3) 0.4597(2) 0.21852(12) 0.0241(6) Uani 1 1 d . . . . .
O00A O 0.6035(3) 0.26428(19) 0.18338(13) 0.0273(6) Uani 1 1 d . . . . .
N00B N 0.7253(3) 0.3915(2) 0.30090(13) 0.0128(6) Uani 1 1 d . . . . .
O00C O 1.1265(3) 0.5114(3) 0.39253(14) 0.0366(7) Uani 1 1 d . . . . .
O00D O 1.0989(3) 0.4084(2) 0.48143(14) 0.0336(7) Uani 1 1 d . . . . .
N00E N 1.0523(4) 0.4462(3) 0.42628(16) 0.0255(7) Uani 1 1 d . . . . .
C00F C 0.5318(4) 0.2306(3) 0.13107(17) 0.0154(7) Uani 1 1 d . . . . .
C00G C 0.8973(4) 0.4106(3) 0.39838(17) 0.0175(8) Uani 1 1 d . . . . .
C00H C 0.6215(4) 0.3435(3) 0.34088(17) 0.0177(8) Uani 1 1 d . . . . .
H00H H 0.524693 0.318067 0.320501 0.021 Uiso 1 1 calc R U . . .
C00I C 0.9458(4) 0.3491(3) 0.11969(18) 0.0171(7) Uani 1 1 d . . . . .
C00J C 0.8623(4) 0.4263(3) 0.32977(17) 0.0152(7) Uani 1 1 d . . . . .
H00J H 0.936262 0.462118 0.302570 0.018 Uiso 1 1 calc R U . . .
C00K C 0.3602(4) 0.5167(3) 0.18216(17) 0.0160(7) Uani 1 1 d . . . . .
C00L C 0.4716(4) 0.1154(3) 0.13077(19) 0.0212(8) Uani 1 1 d . . . . .
H00A H 0.399877 0.104261 0.090787 0.032 Uiso 1 1 calc R U . . .
H00B H 0.415155 0.102037 0.172473 0.032 Uiso 1 1 calc R U . . .
H00C H 0.560708 0.065012 0.128840 0.032 Uiso 1 1 calc R U . . .
C00M C 0.8206(4) 0.7558(3) 0.20206(19) 0.0223(8) Uani 1 1 d . . . . .
H00D H 0.926256 0.749605 0.224030 0.033 Uiso 1 1 calc R U . . .
H00E H 0.746094 0.779715 0.235755 0.033 Uiso 1 1 calc R U . . .
H00F H 0.822515 0.809075 0.164896 0.033 Uiso 1 1 calc R U . . .
C00N C 0.7697(4) 0.6465(3) 0.17352(17) 0.0157(7) Uani 1 1 d . . . . .
C00O C 1.0964(4) 0.2856(3) 0.11509(19) 0.0249(9) Uani 1 1 d . . . . .
H00G H 1.120412 0.276243 0.066995 0.037 Uiso 1 1 calc R U . . .
H00I H 1.084198 0.214186 0.136330 0.037 Uiso 1 1 calc R U . . .
H00K H 1.182724 0.325144 0.138929 0.037 Uiso 1 1 calc R U . . .
C00P C 0.7920(5) 0.3615(3) 0.44027(18) 0.0241(9) Uani 1 1 d . . . . .
H00P H 0.816554 0.350366 0.487523 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.6491(5) 0.3294(3) 0.41027(18) 0.0247(9) Uani 1 1 d . . . . .
H00Q H 0.570690 0.297875 0.437136 0.030 Uiso 1 1 calc R U . . .
C00R C 0.2106(4) 0.5581(3) 0.2117(2) 0.0245(9) Uani 1 1 d . . . . .
H00L H 0.235840 0.617699 0.243500 0.037 Uiso 1 1 calc R U . . .
H00M H 0.159823 0.498999 0.236027 0.037 Uiso 1 1 calc R U . . .
H00N H 0.138959 0.584446 0.174697 0.037 Uiso 1 1 calc R U . . .
S1 S 0.8702(11) 0.4137(8) 0.0500(5) 0.0178(13) Uani 0.180(5) 1 d . . . A -2
S2 S 0.7075(14) 0.6485(10) 0.0953(7) 0.023(3) Uani 0.130(7) 1 d . . . A -2
S4 S 0.3655(14) 0.5237(12) 0.0957(7) 0.018(2) Uani 0.136(6) 1 d . . . A -2
S6 S 0.541(2) 0.2920(19) 0.0560(10) 0.017(5) Uani 0.081(11) 1 d . . . 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
Pd01 Ni02 2.5941(5) . ?
Pd01 S003 2.323(2) . ?
Pd01 S004 2.3273(18) . ?
Pd01 S005 2.3373(15) . ?
Pd01 S006 2.3372(18) . ?
Pd01 S1 2.254(9) . ?
Pd01 S2 2.364(13) . ?
Pd01 S4 2.367(13) . ?
Pd01 S6 2.30(2) . ?
Ni02 O007 2.031(2) . ?
Ni02 O008 2.012(2) . ?
Ni02 O009 2.036(2) . ?
Ni02 O00A 2.016(2) . ?
Ni02 N00B 2.053(3) . ?
S003 C00F 1.705(4) . ?
S004 C00K 1.707(4) . ?
S005 C00I 1.708(4) . ?
S006 C00N 1.708(4) . ?
O007 C00I 1.244(4) . ?
O008 C00N 1.244(4) . ?
O009 C00K 1.240(4) . ?
O00A C00F 1.240(4) . ?
N00B C00H 1.343(4) . ?
N00B C00J 1.340(4) . ?
O00C N00E 1.231(4) . ?
O00D N00E 1.225(4) . ?
N00E C00G 1.469(5) . ?
C00F C00L 1.505(4) . ?
C00F S6 1.66(2) . ?
C00G C00J 1.377(5) . ?
C00G C00P 1.380(5) . ?
C00H H00H 0.9500 . ?
C00H C00Q 1.380(5) . ?
C00I C00O 1.504(5) . ?
C00I S1 1.682(10) . ?
C00J H00J 0.9500 . ?
C00K C00R 1.507(5) . ?
C00K S4 1.698(13) . ?
C00L H00A 0.9800 . ?
C00L H00B 0.9800 . ?
C00L H00C 0.9800 . ?
C00M H00D 0.9800 . ?
C00M H00E 0.9800 . ?
C00M H00F 0.9800 . ?
C00M C00N 1.512(5) . ?
C00N S2 1.599(14) . ?
C00O H00G 0.9800 . ?
C00O H00I 0.9800 . ?
C00O H00K 0.9800 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.381(5) . ?
C00Q H00Q 0.9500 . ?
C00R H00L 0.9800 . ?
C00R H00M 0.9800 . ?
C00R H00N 0.9800 . ?

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
S003 Pd01 Ni02 87.59(4) . . ?
S003 Pd01 S004 90.87(13) . . ?
S003 Pd01 S005 88.29(13) . . ?
S003 Pd01 S006 178.68(7) . . ?
S004 Pd01 Ni02 89.02(4) . . ?
S004 Pd01 S005 179.13(9) . . ?
S004 Pd01 S006 89.39(12) . . ?
S005 Pd01 Ni02 90.71(4) . . ?
S005 Pd01 S006 91.44(11) . . ?
S006 Pd01 Ni02 91.13(3) . . ?
S1 Pd01 Ni02 89.2(2) . . ?
S1 Pd01 S2 92.6(4) . . ?
S1 Pd01 S4 178.6(4) . . ?
S1 Pd01 S6 88.4(6) . . ?
S2 Pd01 Ni02 89.6(3) . . ?
S2 Pd01 S4 88.0(5) . . ?
S4 Pd01 Ni02 89.5(3) . . ?
S6 Pd01 Ni02 86.5(5) . . ?
S6 Pd01 S2 175.9(6) . . ?
S6 Pd01 S4 90.9(6) . . ?
O007 Ni02 Pd01 89.29(7) . . ?
O007 Ni02 O009 176.94(11) . . ?
O007 Ni02 N00B 90.42(10) . . ?
O008 Ni02 Pd01 88.12(7) . . ?
O008 Ni02 O007 93.15(10) . . ?
O008 Ni02 O009 89.84(10) . . ?
O008 Ni02 O00A 178.44(11) . . ?
O008 Ni02 N00B 87.24(10) . . ?
O009 Ni02 Pd01 90.17(7) . . ?
O009 Ni02 N00B 90.36(10) . . ?
O00A Ni02 Pd01 92.36(7) . . ?
O00A Ni02 O007 88.34(11) . . ?
O00A Ni02 O009 88.67(11) . . ?
O00A Ni02 N00B 92.29(10) . . ?
N00B Ni02 Pd01 175.33(8) . . ?
C00F S003 Pd01 107.26(16) . . ?
C00K S004 Pd01 106.13(14) . . ?
C00I S005 Pd01 103.91(13) . . ?
C00N S006 Pd01 102.54(13) . . ?
C00I O007 Ni02 126.8(2) . . ?
C00N O008 Ni02 129.3(2) . . ?
C00K O009 Ni02 126.4(2) . . ?
C00F O00A Ni02 125.1(2) . . ?
C00H N00B Ni02 122.1(2) . . ?
C00J N00B Ni02 119.6(2) . . ?
C00J N00B C00H 118.3(3) . . ?
O00C N00E C00G 117.8(3) . . ?
O00D N00E O00C 124.6(3) . . ?
O00D N00E C00G 117.6(3) . . ?
O00A C00F S003 125.8(3) . . ?
O00A C00F C00L 118.1(3) . . ?
O00A C00F S6 122.6(8) . . ?
C00L C00F S003 116.1(3) . . ?
C00L C00F S6 117.1(8) . . ?
C00J C00G N00E 118.1(3) . . ?
C00J C00G C00P 121.7(3) . . ?
C00P C00G N00E 120.2(3) . . ?
N00B C00H H00H 118.6 . . ?
N00B C00H C00Q 122.9(3) . . ?
C00Q C00H H00H 118.6 . . ?
O007 C00I S005 126.9(3) . . ?
O007 C00I C00O 118.7(3) . . ?
O007 C00I S1 120.4(4) . . ?
C00O C00I S005 114.3(3) . . ?
C00O C00I S1 119.4(4) . . ?
N00B C00J C00G 120.8(3) . . ?
N00B C00J H00J 119.6 . . ?
C00G C00J H00J 119.6 . . ?
O009 C00K S004 125.1(3) . . ?
O009 C00K C00R 118.7(3) . . ?
O009 C00K S4 123.9(5) . . ?
C00R C00K S004 116.2(3) . . ?
C00R C00K S4 115.3(5) . . ?
C00F C00L H00A 109.5 . . ?
C00F C00L H00B 109.5 . . ?
C00F C00L H00C 109.5 . . ?
H00A C00L H00B 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00B C00L H00C 109.5 . . ?
H00D C00M H00E 109.5 . . ?
H00D C00M H00F 109.5 . . ?
H00E C00M H00F 109.5 . . ?
C00N C00M H00D 109.5 . . ?
C00N C00M H00E 109.5 . . ?
C00N C00M H00F 109.5 . . ?
O008 C00N S006 126.0(3) . . ?
O008 C00N C00M 116.9(3) . . ?
O008 C00N S2 125.7(5) . . ?
C00M C00N S006 117.0(2) . . ?
C00M C00N S2 114.7(5) . . ?
C00I C00O H00G 109.5 . . ?
C00I C00O H00I 109.5 . . ?
C00I C00O H00K 109.5 . . ?
H00G C00O H00I 109.5 . . ?
H00G C00O H00K 109.5 . . ?
H00I C00O H00K 109.5 . . ?
C00G C00P H00P 121.6 . . ?
C00G C00P C00Q 116.9(3) . . ?
C00Q C00P H00P 121.6 . . ?
C00H C00Q C00P 119.3(3) . . ?
C00H C00Q H00Q 120.3 . . ?
C00P C00Q H00Q 120.3 . . ?
C00K C00R H00L 109.5 . . ?
C00K C00R H00M 109.5 . . ?
C00K C00R H00N 109.5 . . ?
H00L C00R H00M 109.5 . . ?
H00L C00R H00N 109.5 . . ?
H00M C00R H00N 109.5 . . ?
C00I S1 Pd01 108.4(4) . . ?
C00N S2 Pd01 105.1(5) . . ?
C00K S4 Pd01 104.8(6) . . ?
C00F S6 Pd01 110.1(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd01 S003 C00F O00A 6.2(4) . . . . ?
Pd01 S003 C00F C00L -174.0(2) . . . . ?
Pd01 S004 C00K O009 3.2(4) . . . . ?
Pd01 S004 C00K C00R -177.3(2) . . . . ?
Pd01 S005 C00I O007 -0.5(4) . . . . ?
Pd01 S005 C00I C00O 177.0(2) . . . . ?
Pd01 S006 C00N O008 13.6(4) . . . . ?
Pd01 S006 C00N C00M -167.9(2) . . . . ?
Ni02 O007 C00I S005 14.1(5) . . . . ?
Ni02 O007 C00I C00O -163.3(2) . . . . ?
Ni02 O007 C00I S1 30.7(5) . . . . ?
Ni02 O008 C00N S006 -1.0(5) . . . . ?
Ni02 O008 C00N C00M -179.4(2) . . . . ?
Ni02 O008 C00N S2 20.0(8) . . . . ?
Ni02 O009 C00K S004 12.5(5) . . . . ?
Ni02 O009 C00K C00R -167.1(2) . . . . ?
Ni02 O009 C00K S4 30.4(7) . . . . ?
Ni02 O00A C00F S003 5.9(5) . . . . ?
Ni02 O00A C00F C00L -173.9(2) . . . . ?
Ni02 O00A C00F S6 23.3(11) . . . . ?
Ni02 N00B C00H C00Q -176.7(3) . . . . ?
Ni02 N00B C00J C00G 179.0(2) . . . . ?
O007 C00I S1 Pd01 -25.6(6) . . . . ?
O008 C00N S2 Pd01 -15.4(9) . . . . ?
O009 C00K S4 Pd01 -22.4(8) . . . . ?
O00A C00F S6 Pd01 -20.1(14) . . . . ?
N00B C00H C00Q C00P -2.8(5) . . . . ?
O00C N00E C00G C00J 17.9(5) . . . . ?
O00C N00E C00G C00P -163.0(3) . . . . ?
O00D N00E C00G C00J -161.7(3) . . . . ?
O00D N00E C00G C00P 17.3(5) . . . . ?
N00E C00G C00J N00B 177.3(3) . . . . ?
N00E C00G C00P C00Q -179.4(3) . . . . ?
C00G C00P C00Q C00H 2.6(5) . . . . ?
C00H N00B C00J C00G 1.6(5) . . . . ?
C00J N00B C00H C00Q 0.7(5) . . . . ?
C00J C00G C00P C00Q -0.4(5) . . . . ?
C00L C00F S6 Pd01 177.0(5) . . . . ?
C00M C00N S2 Pd01 -176.4(3) . . . . ?
C00O C00I S1 Pd01 168.5(3) . . . . ?
C00P C00G C00J N00B -1.7(5) . . . . ?
C00R C00K S4 Pd01 174.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v4845_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2207830'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-06-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 N2 Ni O4 Pd S4'
_chemical_formula_sum            'C18 H22 N2 Ni O4 Pd S4'
_chemical_formula_weight         623.72
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'
Pd Pd -0.9988 1.0072 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.7142(7)
_cell_length_b                   18.2617(16)
_cell_length_c                   13.1518(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.378(3)
_cell_angle_gamma                90
_cell_volume                     2313.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4269
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.081
_cell_measurement_theta_min      2.231
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.8809.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0330
0.00 0.00 -1.00 0.1370
0.00 1.00 0.00 0.0230
0.00 -1.00 0.00 0.0100
2.00 1.00 0.00 0.0200
-2.00 -1.00 0.00 0.0180

_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1583
_reflns_number_total             2050
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+2.6204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0598
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00E), C00E(H00F), C00F(H00G), C00G(H00H), C00H(H00I)
2.b Idealised Me refined as rotating group:
 C00B(H00B,H00C,H00D), C00I(H00J,H00K,H00L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd01 Pd 0.500000 0.28956(2) 0.250000 0.01124(13) Uani 1 2 d S T P . .
Ni02 Ni 0.500000 0.43052(4) 0.250000 0.00884(17) Uani 1 2 d S T P . .
S003 S 0.70561(10) 0.29361(6) 0.36243(7) 0.0170(2) Uani 1 1 d . . . . .
S004 S 0.62688(10) 0.29181(6) 0.11191(7) 0.0171(2) Uani 1 1 d . . . . .
O005 O 0.6360(2) 0.43140(13) 0.38385(18) 0.0108(6) Uani 1 1 d . . . . .
O006 O 0.6607(2) 0.43067(13) 0.16273(19) 0.0117(6) Uani 1 1 d . . . . .
N007 N 0.500000 0.5436(2) 0.250000 0.0135(10) Uani 1 2 d S T P . .
N008 N 0.500000 0.1524(2) 0.250000 0.0110(10) Uani 1 2 d S T P . .
C009 C 0.7140(4) 0.3797(2) 0.4122(3) 0.0127(9) Uani 1 1 d . . . . .
C00A C 0.4839(4) 0.5817(2) 0.3348(3) 0.0158(9) Uani 1 1 d . . . . .
H00A H 0.472460 0.555404 0.395560 0.019 Uiso 1 1 calc R U . . .
C00B C 0.8282(4) 0.3939(2) 0.4993(3) 0.0186(9) Uani 1 1 d . . . . .
H00B H 0.787298 0.408959 0.560380 0.028 Uiso 1 1 calc R U . . .
H00C H 0.889083 0.432774 0.479735 0.028 Uiso 1 1 calc R U . . .
H00D H 0.882367 0.348989 0.514417 0.028 Uiso 1 1 calc R U . . .
C00C C 0.6902(4) 0.3789(2) 0.1086(3) 0.0154(9) Uani 1 1 d . . . . .
C00D C 0.3891(4) 0.0386(2) 0.2782(3) 0.0182(9) Uani 1 1 d . . . . .
H00E H 0.311165 0.013527 0.298161 0.022 Uiso 1 1 calc R U . . .
C00E C 0.3932(4) 0.1136(2) 0.2771(3) 0.0149(9) Uani 1 1 d . . . . .
H00F H 0.315995 0.139589 0.296610 0.018 Uiso 1 1 calc R U . . .
C00F C 0.500000 0.6954(3) 0.250000 0.0229(14) Uani 1 2 d S T P . .
H00G H 0.500002 0.747392 0.250000 0.027 Uiso 1 2 calc R U P . .
C00G C 0.500000 0.0001(3) 0.250000 0.0197(14) Uani 1 2 d S T P . .
H00H H 0.500000 -0.051880 0.250000 0.024 Uiso 1 2 calc R U P . .
C00H C 0.4831(4) 0.6566(2) 0.3381(3) 0.0192(9) Uani 1 1 d . . . . .
H00I H 0.471134 0.681605 0.399658 0.023 Uiso 1 1 calc R U . . .
C00I C 0.7890(4) 0.3942(2) 0.0321(3) 0.0229(10) Uani 1 1 d . . . . .
H00J H 0.809601 0.348488 -0.001944 0.034 Uiso 1 1 calc R U . . .
H00K H 0.875127 0.414906 0.067497 0.034 Uiso 1 1 calc R U . . .
H00L H 0.746523 0.429155 -0.019137 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 Ni02 2.5741(8) . ?
Pd01 S003 2.3287(10) 2_655 ?
Pd01 S003 2.3287(10) . ?
Pd01 S004 2.3225(9) . ?
Pd01 S004 2.3226(9) 2_655 ?
Pd01 N008 2.506(4) . ?
Ni02 O005 2.061(2) . ?
Ni02 O005 2.061(2) 2_655 ?
Ni02 O006 2.053(2) . ?
Ni02 O006 2.053(2) 2_655 ?
Ni02 N007 2.065(4) . ?
S003 C009 1.701(4) . ?
S004 C00C 1.708(4) . ?
O005 C009 1.237(4) . ?
O006 C00C 1.239(4) . ?
N007 C00A 1.341(4) . ?
N007 C00A 1.340(4) 2_655 ?
N008 C00E 1.342(4) . ?
N008 C00E 1.342(4) 2_655 ?
C009 C00B 1.511(5) . ?
C00A H00A 0.9500 . ?
C00A C00H 1.369(5) . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C00B H00D 0.9800 . ?
C00C C00I 1.503(5) . ?
C00D H00E 0.9500 . ?
C00D C00E 1.371(5) . ?
C00D C00G 1.376(5) . ?
C00E H00F 0.9500 . ?
C00F H00G 0.9500 . ?
C00F C00H 1.385(5) 2_655 ?
C00F C00H 1.385(5) . ?
C00G H00H 0.9500 . ?
C00H H00I 0.9500 . ?
C00I H00J 0.9800 . ?
C00I H00K 0.9800 . ?
C00I H00L 0.9800 . ?

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
S003 Pd01 Ni02 88.18(3) . . ?
S003 Pd01 Ni02 88.18(3) 2_655 . ?
S003 Pd01 S003 176.36(6) 2_655 . ?
S003 Pd01 N008 91.82(3) . . ?
S003 Pd01 N008 91.82(3) 2_655 . ?
S004 Pd01 Ni02 88.99(3) 2_655 . ?
S004 Pd01 Ni02 88.99(3) . . ?
S004 Pd01 S003 89.88(3) 2_655 2_655 ?
S004 Pd01 S003 90.05(3) . 2_655 ?
S004 Pd01 S003 90.05(3) 2_655 . ?
S004 Pd01 S003 89.88(3) . . ?
S004 Pd01 S004 177.98(6) . 2_655 ?
S004 Pd01 N008 91.01(3) . . ?
S004 Pd01 N008 91.01(3) 2_655 . ?
N008 Pd01 Ni02 180.0 . . ?
O005 Ni02 Pd01 90.45(7) . . ?
O005 Ni02 Pd01 90.45(7) 2_655 . ?
O005 Ni02 O005 179.11(14) 2_655 . ?
O005 Ni02 N007 89.55(7) 2_655 . ?
O005 Ni02 N007 89.55(7) . . ?
O006 Ni02 Pd01 90.07(7) 2_655 . ?
O006 Ni02 Pd01 90.07(7) . . ?
O006 Ni02 O005 88.43(9) . 2_655 ?
O006 Ni02 O005 91.57(9) . . ?
O006 Ni02 O005 91.57(9) 2_655 2_655 ?
O006 Ni02 O005 88.43(9) 2_655 . ?
O006 Ni02 O006 179.85(14) . 2_655 ?
O006 Ni02 N007 89.93(7) . . ?
O006 Ni02 N007 89.93(7) 2_655 . ?
N007 Ni02 Pd01 180.0 . . ?
C009 S003 Pd01 105.57(14) . . ?
C00C S004 Pd01 105.39(13) . . ?
C009 O005 Ni02 123.5(2) . . ?
C00C O006 Ni02 124.7(2) . . ?
C00A N007 Ni02 121.2(2) . . ?
C00A N007 Ni02 121.2(2) 2_655 . ?
C00A N007 C00A 117.6(5) 2_655 . ?
C00E N008 Pd01 121.8(2) 2_655 . ?
C00E N008 Pd01 121.8(2) . . ?
C00E N008 C00E 116.3(5) . 2_655 ?
O005 C009 S003 126.3(3) . . ?
O005 C009 C00B 117.4(3) . . ?
C00B C009 S003 116.3(3) . . ?
N007 C00A H00A 118.5 . . ?
N007 C00A C00H 123.0(4) . . ?
C00H C00A H00A 118.5 . . ?
C009 C00B H00B 109.5 . . ?
C009 C00B H00C 109.5 . . ?
C009 C00B H00D 109.5 . . ?
H00B C00B H00C 109.5 . . ?
H00B C00B H00D 109.5 . . ?
H00C C00B H00D 109.5 . . ?
O006 C00C S004 125.8(3) . . ?
O006 C00C C00I 117.2(3) . . ?
C00I C00C S004 116.9(3) . . ?
C00E C00D H00E 120.6 . . ?
C00E C00D C00G 118.8(4) . . ?
C00G C00D H00E 120.6 . . ?
N008 C00E C00D 123.7(4) . . ?
N008 C00E H00F 118.2 . . ?
C00D C00E H00F 118.2 . . ?
C00H C00F H00G 120.7 . . ?
C00H C00F H00G 120.7 2_655 . ?
C00H C00F C00H 118.5(5) . 2_655 ?
C00D C00G C00D 118.7(5) 2_655 . ?
C00D C00G H00H 120.7 2_655 . ?
C00D C00G H00H 120.7 . . ?
C00A C00H C00F 118.9(4) . . ?
C00A C00H H00I 120.5 . . ?
C00F C00H H00I 120.5 . . ?
C00C C00I H00J 109.5 . . ?
C00C C00I H00K 109.5 . . ?
C00C C00I H00L 109.5 . . ?
H00J C00I H00K 109.5 . . ?
H00J C00I H00L 109.5 . . ?
H00K C00I H00L 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
Pd01 S003 C009 O005 -8.5(3) . . . . ?
Pd01 S003 C009 C00B 171.6(2) . . . . ?
Pd01 S004 C00C O006 -6.8(4) . . . . ?
Pd01 S004 C00C C00I 174.2(3) . . . . ?
Pd01 N008 C00E C00D -179.9(3) . . . . ?
Ni02 O005 C009 S003 -12.4(4) . . . . ?
Ni02 O005 C009 C00B 167.5(2) . . . . ?
Ni02 O006 C00C S004 -12.6(5) . . . . ?
Ni02 O006 C00C C00I 166.4(2) . . . . ?
Ni02 N007 C00A C00H -179.9(3) . . . . ?
N007 C00A C00H C00F -0.2(5) . . . . ?
C00A N007 C00A C00H 0.1(3) 2_655 . . . ?
C00E N008 C00E C00D 0.1(3) 2_655 . . . ?
C00E C00D C00G C00D 0.1(3) . . . 2_655 ?
C00G C00D C00E N008 -0.1(5) . . . . ?
C00H C00F C00H C00A 0.1(2) 2_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v4595_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2207832'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H16 N2 Ni O6 Pt S4'
_chemical_formula_sum            'C13 H16 N2 Ni O6 Pt S4'
_chemical_formula_weight         678.32
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'
Pt Pt -1.7033 8.3905 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.4782(4)
_cell_length_b                   12.2733(5)
_cell_length_c                   19.6523(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.668(2)
_cell_angle_gamma                90
_cell_volume                     2040.74(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.264
_cell_measurement_theta_min      2.407
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.211
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1528 before and 0.1059 after correction.
The Ratio of minimum to maximum transmission is 0.5589.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.145
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26515
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3291
_reflns_number_total             3998
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3998
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+3.4929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00J(H00J), C00O(H00O)
2.b Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00K(H00D,H00E,H00H), C00N(H00I,H00K,H00L), C00P(H00M,
 H00N,H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pt01 Pt 0.39031(3) 0.52864(2) 0.92609(2) 0.01186(8) Uani 1 1 d . . . . .
Ni02 Ni 0.32848(8) 0.58083(5) 0.79967(3) 0.01000(15) Uani 1 1 d . . . . .
S003 S 0.50990(19) 0.69675(11) 0.94252(7) 0.0185(3) Uani 1 1 d . . . . .
S004 S 0.6287(2) 0.45385(12) 0.89718(8) 0.0246(4) Uani 1 1 d . . . . .
S005 S 0.15367(19) 0.60523(14) 0.95511(8) 0.0269(4) Uani 1 1 d . . . . .
S006 S 0.2696(2) 0.35973(12) 0.90822(8) 0.0309(4) Uani 1 1 d . . . . .
O007 O 0.1124(5) 0.6344(3) 0.8227(2) 0.0251(10) Uani 1 1 d . . . . .
N008 N 0.2723(5) 0.6115(3) 0.6979(2) 0.0110(10) Uani 1 1 d . . . . .
O009 O -0.1050(6) 0.5920(4) 0.5159(2) 0.0335(11) Uani 1 1 d . . . . .
O00A O 0.5484(5) 0.5340(4) 0.7766(2) 0.0272(10) Uani 1 1 d . . . . .
O00B O 0.4116(6) 0.7337(3) 0.8151(2) 0.0319(12) Uani 1 1 d . . . . .
O00C O 0.2501(5) 0.4278(3) 0.7814(2) 0.0193(9) Uani 1 1 d . . . . .
O00D O -0.1334(6) 0.4937(4) 0.6060(2) 0.0353(12) Uani 1 1 d . . . . .
N00E N -0.0582(6) 0.5568(4) 0.5720(3) 0.0250(12) Uani 1 1 d . . . . .
C00F C 0.1356(7) 0.5772(4) 0.6688(3) 0.0143(12) Uani 1 1 d . . . . .
H00F H 0.062690 0.540957 0.695763 0.017 Uiso 1 1 calc R U . . .
C00G C 0.2024(8) 0.6417(4) 0.5591(3) 0.0227(14) Uani 1 1 d . . . . .
H00G H 0.176901 0.652359 0.511753 0.027 Uiso 1 1 calc R U . . .
C00H C 0.0975(7) 0.5930(4) 0.6005(3) 0.0165(12) Uani 1 1 d . . . . .
C00I C -0.0874(7) 0.7118(5) 0.8870(3) 0.0238(14) Uani 1 1 d . . . . .
H00A H -0.175583 0.671194 0.864575 0.036 Uiso 1 1 calc R U . . .
H00B H -0.078844 0.783195 0.865243 0.036 Uiso 1 1 calc R U . . .
H00C H -0.106081 0.721722 0.935342 0.036 Uiso 1 1 calc R U . . .
C00J C 0.3453(8) 0.6740(5) 0.5892(3) 0.0238(14) Uani 1 1 d . . . . .
H00J H 0.422661 0.706487 0.562782 0.029 Uiso 1 1 calc R U . . .
C00K C 0.1798(7) 0.2436(4) 0.7936(3) 0.0208(14) Uani 1 1 d . . . . .
H00D H 0.183965 0.189073 0.830142 0.031 Uiso 1 1 calc R U . . .
H00E H 0.249185 0.221028 0.758155 0.031 Uiso 1 1 calc R U . . .
H00H H 0.071092 0.249951 0.773883 0.031 Uiso 1 1 calc R U . . .
C00L C 0.0644(7) 0.6490(4) 0.8808(3) 0.0155(12) Uani 1 1 d . . . . .
C00M C 0.4788(7) 0.7685(4) 0.8691(3) 0.0144(12) Uani 1 1 d . . . . .
C00N C 0.5380(8) 0.8842(4) 0.8707(3) 0.0224(14) Uani 1 1 d . . . . .
H00I H 0.447937 0.934383 0.869624 0.034 Uiso 1 1 calc R U . . .
H00K H 0.599613 0.897425 0.830981 0.034 Uiso 1 1 calc R U . . .
H00L H 0.605037 0.896178 0.912526 0.034 Uiso 1 1 calc R U . . .
C00O C 0.3754(7) 0.6587(4) 0.6585(3) 0.0174(13) Uani 1 1 d . . . . .
H00O H 0.473730 0.682877 0.679113 0.021 Uiso 1 1 calc R U . . .
C00P C 0.7931(7) 0.4398(5) 0.7834(3) 0.0220(14) Uani 1 1 d . . . . .
H00M H 0.866442 0.413015 0.820170 0.033 Uiso 1 1 calc R U . . .
H00N H 0.843332 0.498671 0.758947 0.033 Uiso 1 1 calc R U . . .
H00P H 0.765508 0.380114 0.751653 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.2338(7) 0.3519(4) 0.8222(3) 0.0150(12) Uani 1 1 d . . . . .
C00R C 0.6451(7) 0.4822(4) 0.8131(3) 0.0143(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 Ni02 2.5868(7) . ?
Pt01 S003 2.3124(14) . ?
Pt01 S004 2.3236(15) . ?
Pt01 S005 2.3196(15) . ?
Pt01 S006 2.3288(15) . ?
Ni02 O007 2.024(4) . ?
Ni02 N008 2.062(5) . ?
Ni02 O00A 2.030(4) . ?
Ni02 O00B 2.020(4) . ?
Ni02 O00C 2.017(4) . ?
S003 C00M 1.697(6) . ?
S004 C00R 1.702(6) . ?
S005 C00L 1.689(6) . ?
S006 C00Q 1.700(6) . ?
O007 C00L 1.250(7) . ?
N008 C00F 1.327(7) . ?
N008 C00O 1.336(7) . ?
O009 N00E 1.226(7) . ?
O00A C00R 1.231(7) . ?
O00B C00M 1.248(7) . ?
O00C C00Q 1.243(6) . ?
O00D N00E 1.228(7) . ?
N00E C00H 1.469(8) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.373(8) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.381(8) . ?
C00G C00J 1.373(9) . ?
C00I H00A 0.9800 . ?
C00I H00B 0.9800 . ?
C00I H00C 0.9800 . ?
C00I C00L 1.511(8) . ?
C00J H00J 0.9500 . ?
C00J C00O 1.383(8) . ?
C00K H00D 0.9800 . ?
C00K H00E 0.9800 . ?
C00K H00H 0.9800 . ?
C00K C00Q 1.504(8) . ?
C00M C00N 1.506(7) . ?
C00N H00I 0.9800 . ?
C00N H00K 0.9800 . ?
C00N H00L 0.9800 . ?
C00O H00O 0.9500 . ?
C00P H00M 0.9800 . ?
C00P H00N 0.9800 . ?
C00P H00P 0.9800 . ?
C00P C00R 1.510(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S003 Pt01 Ni02 88.47(4) . . ?
S003 Pt01 S004 90.35(6) . . ?
S003 Pt01 S005 89.00(6) . . ?
S003 Pt01 S006 179.35(5) . . ?
S004 Pt01 Ni02 89.37(4) . . ?
S004 Pt01 S006 89.56(6) . . ?
S005 Pt01 Ni02 90.60(4) . . ?
S005 Pt01 S004 179.35(6) . . ?
S005 Pt01 S006 91.09(7) . . ?
S006 Pt01 Ni02 90.88(4) . . ?
O007 Ni02 Pt01 89.80(12) . . ?
O007 Ni02 N008 90.08(17) . . ?
O007 Ni02 O00A 177.50(18) . . ?
N008 Ni02 Pt01 175.89(12) . . ?
O00A Ni02 Pt01 90.68(12) . . ?
O00A Ni02 N008 89.62(17) . . ?
O00B Ni02 Pt01 92.23(12) . . ?
O00B Ni02 O007 88.67(19) . . ?
O00B Ni02 N008 91.87(17) . . ?
O00B Ni02 O00A 88.9(2) . . ?
O00C Ni02 Pt01 89.14(11) . . ?
O00C Ni02 O007 92.84(18) . . ?
O00C Ni02 N008 86.77(16) . . ?
O00C Ni02 O00A 89.61(18) . . ?
O00C Ni02 O00B 177.97(18) . . ?
C00M S003 Pt01 107.6(2) . . ?
C00R S004 Pt01 106.4(2) . . ?
C00L S005 Pt01 105.26(19) . . ?
C00Q S006 Pt01 104.43(19) . . ?
C00L O007 Ni02 127.1(4) . . ?
C00F N008 Ni02 120.1(4) . . ?
C00F N008 C00O 118.4(5) . . ?
C00O N008 Ni02 121.4(4) . . ?
C00R O00A Ni02 127.1(4) . . ?
C00M O00B Ni02 125.5(4) . . ?
C00Q O00C Ni02 129.1(4) . . ?
O009 N00E O00D 124.2(6) . . ?
O009 N00E C00H 117.9(5) . . ?
O00D N00E C00H 117.9(5) . . ?
N008 C00F H00F 119.3 . . ?
N008 C00F C00H 121.3(5) . . ?
C00H C00F H00F 119.3 . . ?
C00H C00G H00G 121.5 . . ?
C00J C00G H00G 121.5 . . ?
C00J C00G C00H 117.0(6) . . ?
C00F C00H N00E 118.7(5) . . ?
C00F C00H C00G 121.2(6) . . ?
C00G C00H N00E 120.2(6) . . ?
H00A C00I H00B 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
C00L C00I H00A 109.5 . . ?
C00L C00I H00B 109.5 . . ?
C00L C00I H00C 109.5 . . ?
C00G C00J H00J 120.4 . . ?
C00G C00J C00O 119.2(6) . . ?
C00O C00J H00J 120.4 . . ?
H00D C00K H00E 109.5 . . ?
H00D C00K H00H 109.5 . . ?
H00E C00K H00H 109.5 . . ?
C00Q C00K H00D 109.5 . . ?
C00Q C00K H00E 109.5 . . ?
C00Q C00K H00H 109.5 . . ?
O007 C00L S005 126.2(4) . . ?
O007 C00L C00I 118.4(5) . . ?
C00I C00L S005 115.4(4) . . ?
O00B C00M S003 125.7(4) . . ?
O00B C00M C00N 118.3(5) . . ?
C00N C00M S003 116.0(4) . . ?
C00M C00N H00I 109.5 . . ?
C00M C00N H00K 109.5 . . ?
C00M C00N H00L 109.5 . . ?
H00I C00N H00K 109.5 . . ?
H00I C00N H00L 109.5 . . ?
H00K C00N H00L 109.5 . . ?
N008 C00O C00J 122.8(6) . . ?
N008 C00O H00O 118.6 . . ?
C00J C00O H00O 118.6 . . ?
H00M C00P H00N 109.5 . . ?
H00M C00P H00P 109.5 . . ?
H00N C00P H00P 109.5 . . ?
C00R C00P H00M 109.5 . . ?
C00R C00P H00N 109.5 . . ?
C00R C00P H00P 109.5 . . ?
O00C C00Q S006 125.4(4) . . ?
O00C C00Q C00K 117.7(5) . . ?
C00K C00Q S006 116.9(4) . . ?
O00A C00R S004 125.4(4) . . ?
O00A C00R C00P 119.4(5) . . ?
C00P C00R S004 115.3(4) . . ?

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
Pt01 S003 C00M O00B -3.9(6) . . . . ?
Pt01 S003 C00M C00N 175.9(4) . . . . ?
Pt01 S004 C00R O00A 1.1(6) . . . . ?
Pt01 S004 C00R C00P -179.7(4) . . . . ?
Pt01 S005 C00L O007 5.1(6) . . . . ?
Pt01 S005 C00L C00I -174.7(4) . . . . ?
Pt01 S006 C00Q O00C -9.0(6) . . . . ?
Pt01 S006 C00Q C00K 170.3(4) . . . . ?
Ni02 O007 C00L S005 -12.7(7) . . . . ?
Ni02 O007 C00L C00I 167.1(4) . . . . ?
Ni02 N008 C00F C00H -177.7(4) . . . . ?
Ni02 N008 C00O C00J 175.7(4) . . . . ?
Ni02 O00A C00R S004 -10.1(8) . . . . ?
Ni02 O00A C00R C00P 170.6(4) . . . . ?
Ni02 O00B C00M S003 -2.2(8) . . . . ?
Ni02 O00B C00M C00N 178.0(4) . . . . ?
Ni02 O00C C00Q S006 2.2(8) . . . . ?
Ni02 O00C C00Q C00K -177.0(4) . . . . ?
N008 C00F C00H N00E -177.7(5) . . . . ?
N008 C00F C00H C00G 2.4(8) . . . . ?
O009 N00E C00H C00F 164.1(5) . . . . ?
O009 N00E C00H C00G -16.0(8) . . . . ?
O00D N00E C00H C00F -15.5(8) . . . . ?
O00D N00E C00H C00G 164.4(5) . . . . ?
C00F N008 C00O C00J 0.5(8) . . . . ?
C00G C00J C00O N008 1.4(9) . . . . ?
C00H C00G C00J C00O -1.4(9) . . . . ?
C00J C00G C00H N00E 179.7(5) . . . . ?
C00J C00G C00H C00F -0.5(8) . . . . ?
C00O N008 C00F C00H -2.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v5501_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2207833'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-06-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Co N2 O4 Pd S4'
_chemical_formula_sum            'C18 H22 Co N2 O4 Pd S4'
_chemical_formula_weight         623.94
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
Pd Pd -0.9988 1.0072 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.7593(7)
_cell_length_b                   18.2739(12)
_cell_length_c                   13.1854(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.317(2)
_cell_angle_gamma                90
_cell_volume                     2332.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.652
_cell_measurement_theta_min      2.229
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1318 before and 0.0735 after correction.
The Ratio of minimum to maximum transmission is 0.8457.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23760
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2956
_reflns_number_total             3562
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+5.0957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00F(H00F), C00G(H00G)
2.b Idealised Me refined as rotating group:
 C00H(H00D,H00E,H00H), C00I(H00I,H00J,H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd01 Pd 0.500000 0.29025(2) 0.750000 0.00963(6) Uani 1 2 d S T P . .
Co02 Co 0.500000 0.43318(2) 0.750000 0.00855(8) Uani 1 2 d S T P . .
S003 S 0.37089(5) 0.29236(3) 0.88646(4) 0.01491(10) Uani 1 1 d . . . . .
S004 S 0.29673(5) 0.29433(3) 0.63613(4) 0.01539(10) Uani 1 1 d . . . . .
O005 O 0.33935(14) 0.43188(7) 0.83851(10) 0.0131(3) Uani 1 1 d . . . . .
O006 O 0.36335(14) 0.43290(7) 0.61484(10) 0.0131(3) Uani 1 1 d . . . . .
N007 N 0.500000 0.54835(13) 0.750000 0.0116(5) Uani 1 2 d S T P . .
N008 N 0.500000 0.15146(13) 0.750000 0.0118(5) Uani 1 2 d S T P . .
C009 C 0.3931(2) 0.11338(11) 0.77692(14) 0.0143(4) Uani 1 1 d . . . . .
H009 H 0.316219 0.139673 0.795685 0.017 Uiso 1 1 calc R U . . .
C00A C 0.500000 0.70026(17) 0.750000 0.0222(7) Uani 1 2 d S T P . .
H00A H 0.499999 0.752246 0.749998 0.027 Uiso 1 2 calc R U P . .
C00B C 0.500000 -0.00064(16) 0.750000 0.0201(6) Uani 1 2 d S T P . .
H00B H 0.500004 -0.052626 0.750002 0.024 Uiso 1 2 calc R U P . .
C00C C 0.3889(2) 0.03767(12) 0.77883(15) 0.0180(4) Uani 1 1 d . . . . .
H00C H 0.311673 0.012653 0.799397 0.022 Uiso 1 1 calc R U . . .
C00D C 0.2863(2) 0.38041(11) 0.58594(14) 0.0120(4) Uani 1 1 d . . . . .
C00E C 0.3092(2) 0.37966(11) 0.89190(15) 0.0129(4) Uani 1 1 d . . . . .
C00F C 0.4841(2) 0.58627(11) 0.83507(15) 0.0148(4) Uani 1 1 d . . . . .
H00F H 0.473006 0.560048 0.895698 0.018 Uiso 1 1 calc R U . . .
C00G C 0.4833(2) 0.66196(12) 0.83787(17) 0.0197(4) Uani 1 1 d . . . . .
H00G H 0.471402 0.687147 0.899174 0.024 Uiso 1 1 calc R U . . .
C00H C 0.1722(2) 0.39361(12) 0.49937(16) 0.0191(4) Uani 1 1 d . . . . .
H00D H 0.212295 0.409876 0.438713 0.029 Uiso 1 1 calc R U . . .
H00E H 0.109713 0.431407 0.519426 0.029 Uiso 1 1 calc R U . . .
H00H H 0.120632 0.348134 0.483745 0.029 Uiso 1 1 calc R U . . .
C00I C 0.2112(2) 0.39378(13) 0.96911(17) 0.0214(5) Uani 1 1 d . . . . .
H00I H 0.123706 0.412727 0.934171 0.032 Uiso 1 1 calc R U . . .
H00J H 0.251819 0.429785 1.019229 0.032 Uiso 1 1 calc R U . . .
H00K H 0.194119 0.348011 1.004166 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 Co02 2.6118(4) . ?
Pd01 S003 2.3247(5) . ?
Pd01 S003 2.3247(5) 2_656 ?
Pd01 S004 2.3316(5) . ?
Pd01 S004 2.3316(5) 2_656 ?
Pd01 N008 2.536(2) . ?
Co02 O005 2.0705(13) . ?
Co02 O005 2.0705(13) 2_656 ?
Co02 O006 2.0854(13) . ?
Co02 O006 2.0855(13) 2_656 ?
Co02 N007 2.105(2) . ?
S003 C00E 1.710(2) . ?
S004 C00D 1.705(2) . ?
O005 C00E 1.243(2) . ?
O006 C00D 1.248(2) . ?
N007 C00F 1.344(2) . ?
N007 C00F 1.344(2) 2_656 ?
N008 C009 1.339(2) . ?
N008 C009 1.339(2) 2_656 ?
C009 H009 0.9500 . ?
C009 C00C 1.385(3) . ?
C00A H00A 0.9500 . ?
C00A C00G 1.381(3) 2_656 ?
C00A C00G 1.381(3) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.384(3) 2_656 ?
C00B C00C 1.384(3) . ?
C00C H00C 0.9500 . ?
C00D C00H 1.509(3) . ?
C00E C00I 1.506(3) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.384(3) . ?
C00G H00G 0.9500 . ?
C00H H00D 0.9800 . ?
C00H H00E 0.9800 . ?
C00H H00H 0.9800 . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00I H00K 0.9800 . ?

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
S003 Pd01 Co02 89.052(14) 2_656 . ?
S003 Pd01 Co02 89.052(14) . . ?
S003 Pd01 S003 178.10(3) . 2_656 ?
S003 Pd01 S004 89.845(19) . . ?
S003 Pd01 S004 90.095(19) . 2_656 ?
S003 Pd01 S004 89.844(19) 2_656 2_656 ?
S003 Pd01 S004 90.095(19) 2_656 . ?
S003 Pd01 N008 90.948(14) . . ?
S003 Pd01 N008 90.948(14) 2_656 . ?
S004 Pd01 Co02 88.169(14) . . ?
S004 Pd01 Co02 88.171(14) 2_656 . ?
S004 Pd01 S004 176.34(3) 2_656 . ?
S004 Pd01 N008 91.829(14) 2_656 . ?
S004 Pd01 N008 91.831(14) . . ?
N008 Pd01 Co02 180.0 . . ?
O005 Co02 Pd01 89.34(4) . . ?
O005 Co02 Pd01 89.34(4) 2_656 . ?
O005 Co02 O005 178.68(8) . 2_656 ?
O005 Co02 O006 88.05(5) . 2_656 ?
O005 Co02 O006 88.05(5) 2_656 . ?
O005 Co02 O006 91.94(5) . . ?
O005 Co02 O006 91.94(5) 2_656 2_656 ?
O005 Co02 N007 90.66(4) 2_656 . ?
O005 Co02 N007 90.66(4) . . ?
O006 Co02 Pd01 89.86(4) . . ?
O006 Co02 Pd01 89.86(4) 2_656 . ?
O006 Co02 O006 179.73(8) . 2_656 ?
O006 Co02 N007 90.14(4) . . ?
O006 Co02 N007 90.14(4) 2_656 . ?
N007 Co02 Pd01 180.0 . . ?
C00E S003 Pd01 106.03(7) . . ?
C00D S004 Pd01 106.46(7) . . ?
C00E O005 Co02 125.35(13) . . ?
C00D O006 Co02 123.89(13) . . ?
C00F N007 Co02 121.03(12) . . ?
C00F N007 Co02 121.03(12) 2_656 . ?
C00F N007 C00F 117.9(2) . 2_656 ?
C009 N008 Pd01 121.31(12) 2_656 . ?
C009 N008 Pd01 121.31(12) . . ?
C009 N008 C009 117.4(2) 2_656 . ?
N008 C009 H009 118.3 . . ?
N008 C009 C00C 123.4(2) . . ?
C00C C009 H009 118.3 . . ?
C00G C00A H00A 120.5 . . ?
C00G C00A H00A 120.5 2_656 . ?
C00G C00A C00G 119.1(3) . 2_656 ?
C00C C00B H00B 120.4 . . ?
C00C C00B H00B 120.4 2_656 . ?
C00C C00B C00C 119.2(3) . 2_656 ?
C009 C00C H00C 120.8 . . ?
C00B C00C C009 118.3(2) . . ?
C00B C00C H00C 120.8 . . ?
O006 C00D S004 125.93(15) . . ?
O006 C00D C00H 117.76(18) . . ?
C00H C00D S004 116.30(15) . . ?
O005 C00E S003 125.64(15) . . ?
O005 C00E C00I 117.89(18) . . ?
C00I C00E S003 116.46(15) . . ?
N007 C00F H00F 118.7 . . ?
N007 C00F C00G 122.6(2) . . ?
C00G C00F H00F 118.7 . . ?
C00A C00G C00F 118.8(2) . . ?
C00A C00G H00G 120.6 . . ?
C00F C00G H00G 120.6 . . ?
C00D C00H H00D 109.5 . . ?
C00D C00H H00E 109.5 . . ?
C00D C00H H00H 109.5 . . ?
H00D C00H H00E 109.5 . . ?
H00D C00H H00H 109.5 . . ?
H00E C00H H00H 109.5 . . ?
C00E C00I H00I 109.5 . . ?
C00E C00I H00J 109.5 . . ?
C00E C00I H00K 109.5 . . ?
H00I C00I H00J 109.5 . . ?
H00I C00I H00K 109.5 . . ?
H00J C00I H00K 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
Pd01 S003 C00E O005 -5.8(2) . . . . ?
Pd01 S003 C00E C00I 174.85(14) . . . . ?
Pd01 S004 C00D O006 -8.30(19) . . . . ?
Pd01 S004 C00D C00H 172.27(13) . . . . ?
Pd01 N008 C009 C00C -179.50(14) . . . . ?
Co02 O005 C00E S003 -13.0(3) . . . . ?
Co02 O005 C00E C00I 166.40(14) . . . . ?
Co02 O006 C00D S004 -12.2(2) . . . . ?
Co02 O006 C00D C00H 167.17(13) . . . . ?
Co02 N007 C00F C00G -179.86(15) . . . . ?
N007 C00F C00G C00A -0.3(3) . . . . ?
N008 C009 C00C C00B -1.0(3) . . . . ?
C009 N008 C009 C00C 0.49(14) 2_656 . . . ?
C00C C00B C00C C009 0.45(13) 2_656 . . . ?
C00F N007 C00F C00G 0.15(15) 2_656 . . . ?
C00G C00A C00G C00F 0.13(14) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v4591_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2207831'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H16 Co N2 O6 Pt S4'
_chemical_formula_sum            'C13 H16 Co N2 O6 Pt S4'
_chemical_formula_weight         678.54
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
Pt Pt -1.7033 8.3905 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.4707(10)
_cell_length_b                   12.2809(13)
_cell_length_c                   19.820(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.914(4)
_cell_angle_gamma                90
_cell_volume                     2057.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.582
_cell_measurement_theta_min      2.410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.037
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1182 before and 0.0896 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43264
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.410
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4194
_reflns_number_total             4899
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0038P)²+2.8619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0417
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00K(H00K), C00L(H00L)
1.b Idealised Me refined as rotating group:
 C00M(H00A,H00B,H00C), C00P(H00D,H00E,H00F), C00Q(H00H,H00I,H00M), C00R(H00N,
 H00O,H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pt01 Pt 0.60514(2) 0.52384(2) 0.07580(2) 0.01320(4) Uani 1 1 d . . . . .
Co02 Co 0.66986(5) 0.57973(3) 0.20263(2) 0.01056(9) Uani 1 1 d . . . . .
S003 S 0.49168(11) 0.69345(7) 0.05740(4) 0.02121(18) Uani 1 1 d . . . . .
S004 S 0.36364(11) 0.45473(7) 0.10447(4) 0.0259(2) Uani 1 1 d . . . . .
S005 S 0.71836(13) 0.35297(7) 0.09573(5) 0.0301(2) Uani 1 1 d . . . . .
S006 S 0.84471(11) 0.59482(8) 0.04659(4) 0.0288(2) Uani 1 1 d . . . . .
O007 O 0.7573(3) 0.42597(18) 0.22026(12) 0.0237(5) Uani 1 1 d . . . . .
O008 O 0.8840(3) 0.6382(2) 0.17631(12) 0.0277(6) Uani 1 1 d . . . . .
O009 O 1.1092(3) 0.5924(2) 0.48705(13) 0.0343(7) Uani 1 1 d . . . . .
O00A O 0.4496(3) 0.5260(2) 0.22631(12) 0.0293(6) Uani 1 1 d . . . . .
O00B O 0.5721(3) 0.7310(2) 0.18540(12) 0.0343(7) Uani 1 1 d . . . . .
N00C N 0.7293(3) 0.6113(2) 0.30580(13) 0.0133(5) Uani 1 1 d . . . . .
O00D O 1.1409(3) 0.4999(3) 0.39584(14) 0.0415(7) Uani 1 1 d . . . . .
N00E N 1.0639(4) 0.5602(2) 0.43038(16) 0.0266(7) Uani 1 1 d . . . . .
C00F C 0.9329(4) 0.6469(3) 0.11903(17) 0.0181(7) Uani 1 1 d . . . . .
C00G C 0.8686(4) 0.5787(2) 0.33462(16) 0.0158(6) Uani 1 1 d . . . . .
H00G H 0.941984 0.543372 0.307785 0.019 Uiso 1 1 calc R . . . .
C00H C 0.3508(4) 0.4783(3) 0.18853(16) 0.0170(6) Uani 1 1 d . . . . .
C00I C 0.9078(4) 0.5952(3) 0.40225(16) 0.0178(7) Uani 1 1 d . . . . .
C00J C 0.8037(5) 0.6444(3) 0.44356(18) 0.0262(8) Uani 1 1 d . . . . .
H00J H 0.830699 0.656336 0.490281 0.031 Uiso 1 1 calc R . . . .
C00K C 0.6277(4) 0.6589(3) 0.34532(17) 0.0200(7) Uani 1 1 d . . . . .
H00K H 0.528632 0.682731 0.325295 0.024 Uiso 1 1 calc R . . . .
C00L C 0.6598(5) 0.6750(3) 0.41389(18) 0.0272(8) Uani 1 1 d . . . . .
H00L H 0.582646 0.707068 0.440249 0.033 Uiso 1 1 calc R . . . .
C00M C 1.0828(4) 0.7083(3) 0.11063(19) 0.0273(8) Uani 1 1 d . . . . .
H00A H 1.109551 0.704193 0.063362 0.041 Uiso 1 1 calc GR . . . .
H00B H 1.168657 0.676402 0.139838 0.041 Uiso 1 1 calc GR . . . .
H00C H 1.068418 0.784713 0.123175 0.041 Uiso 1 1 calc GR . . . .
C00N C 0.5133(4) 0.7652(3) 0.13072(16) 0.0168(7) Uani 1 1 d . . . . .
C00O C 0.7634(4) 0.3484(2) 0.18023(16) 0.0150(6) Uani 1 1 d . . . . .
C00P C 0.8162(4) 0.2406(3) 0.20924(19) 0.0239(8) Uani 1 1 d . . . . .
H00D H 0.742391 0.216574 0.242192 0.036 Uiso 1 1 calc GR . . . .
H00E H 0.922440 0.247903 0.231666 0.036 Uiso 1 1 calc GR . . . .
H00F H 0.818425 0.186735 0.172811 0.036 Uiso 1 1 calc GR . . . .
C00Q C 0.2030(4) 0.4359(3) 0.21785(19) 0.0265(8) Uani 1 1 d . . . . .
H00H H 0.123489 0.418956 0.181108 0.040 Uiso 1 1 calc GR . . . .
H00I H 0.161165 0.491426 0.247361 0.040 Uiso 1 1 calc GR . . . .
H00M H 0.228310 0.369869 0.244139 0.040 Uiso 1 1 calc GR . . . .
C00R C 0.4531(4) 0.8804(3) 0.12717(18) 0.0246(8) Uani 1 1 d . . . . .
H00N H 0.542913 0.930893 0.130269 0.037 Uiso 1 1 calc GR . . . .
H00O H 0.386213 0.893711 0.164743 0.037 Uiso 1 1 calc GR . . . .
H00P H 0.391062 0.891636 0.084178 0.037 Uiso 1 1 calc GR . . . .


_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
Pt01 Co02 2.6273(5) . ?
Pt01 S003 2.3125(8) . ?
Pt01 S004 2.3209(9) . ?
Pt01 S005 2.3298(9) . ?
Pt01 S006 2.3181(9) . ?
Co02 O007 2.050(2) . ?
Co02 O008 2.051(2) . ?
Co02 O00A 2.063(2) . ?
Co02 O00B 2.053(2) . ?
Co02 N00C 2.108(3) . ?
S003 C00N 1.698(3) . ?
S004 C00H 1.702(3) . ?
S005 C00O 1.693(3) . ?
S006 C00F 1.697(4) . ?
O007 C00O 1.243(4) . ?
O008 C00F 1.239(4) . ?
O009 N00E 1.227(4) . ?
O00A C00H 1.233(4) . ?
O00B C00N 1.235(4) . ?
N00C C00G 1.337(4) . ?
N00C C00K 1.337(4) . ?
O00D N00E 1.226(4) . ?
N00E C00I 1.464(4) . ?
C00F C00M 1.497(4) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.374(4) . ?
C00H C00Q 1.508(4) . ?
C00I C00J 1.382(5) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.369(5) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.382(5) . ?
C00L H00L 0.9500 . ?
C00M H00A 0.9800 . ?
C00M H00B 0.9800 . ?
C00M H00C 0.9800 . ?
C00N C00R 1.504(4) . ?
C00O C00P 1.500(4) . ?
C00P H00D 0.9800 . ?
C00P H00E 0.9800 . ?
C00P H00F 0.9800 . ?
C00Q H00H 0.9800 . ?
C00Q H00I 0.9800 . ?
C00Q H00M 0.9800 . ?
C00R H00N 0.9800 . ?
C00R H00O 0.9800 . ?
C00R H00P 0.9800 . ?

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
S003 Pt01 Co02 88.45(2) . . ?
S003 Pt01 S004 90.24(3) . . ?
S003 Pt01 S005 179.27(3) . . ?
S003 Pt01 S006 89.05(4) . . ?
S004 Pt01 Co02 89.49(2) . . ?
S004 Pt01 S005 89.35(4) . . ?
S005 Pt01 Co02 90.94(2) . . ?
S006 Pt01 Co02 90.67(2) . . ?
S006 Pt01 S004 179.27(4) . . ?
S006 Pt01 S005 91.36(4) . . ?
O007 Co02 Pt01 88.39(7) . . ?
O007 Co02 O008 92.90(11) . . ?
O007 Co02 O00A 89.34(11) . . ?
O007 Co02 O00B 177.39(11) . . ?
O007 Co02 N00C 86.82(10) . . ?
O008 Co02 Pt01 88.77(7) . . ?
O008 Co02 O00A 177.45(11) . . ?
O008 Co02 O00B 89.67(12) . . ?
O008 Co02 N00C 91.45(10) . . ?
O00A Co02 Pt01 90.08(7) . . ?
O00A Co02 N00C 89.88(10) . . ?
O00B Co02 Pt01 91.25(7) . . ?
O00B Co02 O00A 88.07(12) . . ?
O00B Co02 N00C 93.54(10) . . ?
N00C Co02 Pt01 175.20(7) . . ?
C00N S003 Pt01 108.22(12) . . ?
C00H S004 Pt01 107.09(12) . . ?
C00O S005 Pt01 105.05(11) . . ?
C00F S006 Pt01 105.82(11) . . ?
C00O O007 Co02 128.8(2) . . ?
C00F O008 Co02 128.3(2) . . ?
C00H O00A Co02 126.9(2) . . ?
C00N O00B Co02 126.0(2) . . ?
C00G N00C Co02 120.3(2) . . ?
C00G N00C C00K 117.7(3) . . ?
C00K N00C Co02 121.9(2) . . ?
O009 N00E C00I 118.1(3) . . ?
O00D N00E O009 124.1(3) . . ?
O00D N00E C00I 117.7(3) . . ?
O008 C00F S006 126.0(3) . . ?
O008 C00F C00M 119.0(3) . . ?
C00M C00F S006 115.1(2) . . ?
N00C C00G H00G 119.3 . . ?
N00C C00G C00I 121.3(3) . . ?
C00I C00G H00G 119.3 . . ?
O00A C00H S004 126.1(2) . . ?
O00A C00H C00Q 118.5(3) . . ?
C00Q C00H S004 115.4(3) . . ?
C00G C00I N00E 118.7(3) . . ?
C00G C00I C00J 121.4(3) . . ?
C00J C00I N00E 119.9(3) . . ?
C00I C00J H00J 121.6 . . ?
C00L C00J C00I 116.8(3) . . ?
C00L C00J H00J 121.6 . . ?
N00C C00K H00K 118.4 . . ?
N00C C00K C00L 123.2(3) . . ?
C00L C00K H00K 118.4 . . ?
C00J C00L C00K 119.5(3) . . ?
C00J C00L H00L 120.2 . . ?
C00K C00L H00L 120.2 . . ?
C00F C00M H00A 109.5 . . ?
C00F C00M H00B 109.5 . . ?
C00F C00M H00C 109.5 . . ?
H00A C00M H00B 109.5 . . ?
H00A C00M H00C 109.5 . . ?
H00B C00M H00C 109.5 . . ?
O00B C00N S003 126.0(3) . . ?
O00B C00N C00R 118.4(3) . . ?
C00R C00N S003 115.5(2) . . ?
O007 C00O S005 126.2(2) . . ?
O007 C00O C00P 117.1(3) . . ?
C00P C00O S005 116.7(2) . . ?
C00O C00P H00D 109.5 . . ?
C00O C00P H00E 109.5 . . ?
C00O C00P H00F 109.5 . . ?
H00D C00P H00E 109.5 . . ?
H00D C00P H00F 109.5 . . ?
H00E C00P H00F 109.5 . . ?
C00H C00Q H00H 109.5 . . ?
C00H C00Q H00I 109.5 . . ?
C00H C00Q H00M 109.5 . . ?
H00H C00Q H00I 109.5 . . ?
H00H C00Q H00M 109.5 . . ?
H00I C00Q H00M 109.5 . . ?
C00N C00R H00N 109.5 . . ?
C00N C00R H00O 109.5 . . ?
C00N C00R H00P 109.5 . . ?
H00N C00R H00O 109.5 . . ?
H00N C00R H00P 109.5 . . ?
H00O C00R H00P 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_d8v4413_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2207829'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H16 Co N2 O6 Pd S4'
_chemical_formula_sum            'C13 H16 Co N2 O6 Pd S4'
_chemical_formula_weight         589.85
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
Pd Pd -0.9988 1.0072 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.4637(4)
_cell_length_b                   12.3085(7)
_cell_length_c                   19.8273(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.171(2)
_cell_angle_gamma                90
_cell_volume                     2062.36(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.803
_cell_measurement_theta_min      2.640
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.425
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0910 before and 0.0581 after correction. The Ratio of minimum to maximum transmission is 0.7655. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.156
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            88501
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.804
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7022
_reflns_number_total             8243
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         8243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+4.4711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7)
1.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.61770(2) 0.52633(2) 0.07346(2) 0.01558(4) Uani 1 1 d . . . . .
Co1 Co 0.67456(3) 0.58070(2) 0.20130(2) 0.01256(5) Uani 1 1 d . . . . .
S1 S 0.85688(7) 0.60207(7) 0.04564(3) 0.03496(15) Uani 1 1 d . . . . .
S2 S 0.37627(8) 0.45285(6) 0.10113(3) 0.03225(14) Uani 1 1 d . . . . .
S3 S 0.50019(8) 0.69523(5) 0.05743(3) 0.02591(11) Uani 1 1 d . . . . .
S4 S 0.73518(10) 0.35626(5) 0.09211(3) 0.03887(17) Uani 1 1 d . . . . .
O1 O 0.8909(2) 0.63688(18) 0.17635(8) 0.0341(4) Uani 1 1 d . . . . .
O2 O 1.1051(3) 0.59206(18) 0.48508(10) 0.0394(5) Uani 1 1 d . . . . .
N1 N 0.7291(2) 0.60954(13) 0.30452(8) 0.0153(3) Uani 1 1 d . . . . .
O6 O 1.1369(2) 0.4961(2) 0.39509(10) 0.0450(5) Uani 1 1 d . . . . .
O4 O 0.4512(2) 0.5300(2) 0.22180(9) 0.0385(5) Uani 1 1 d . . . . .
O5 O 0.5839(3) 0.73269(16) 0.18457(9) 0.0451(6) Uani 1 1 d . . . . .
O3 O 0.7547(2) 0.42611(13) 0.21732(8) 0.0269(3) Uani 1 1 d . . . . .
C1 C 0.9413(2) 0.64942(18) 0.11910(10) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.6255(3) 0.65739(17) 0.34383(10) 0.0224(4) Uani 1 1 d . . . . .
H2 H 0.5272 0.6814 0.3236 0.027 Uiso 1 1 calc R . . . .
C3 C 0.6551(3) 0.6734(2) 0.41259(11) 0.0310(5) Uani 1 1 d . . . . .
H3 H 0.5772 0.7056 0.4389 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7989(3) 0.64219(19) 0.44235(11) 0.0289(5) Uani 1 1 d . . . . .
H4 H 0.8243 0.6540 0.4891 0.035 Uiso 1 1 calc R . . . .
C5 C 0.9047(3) 0.59298(17) 0.40128(10) 0.0209(4) Uani 1 1 d . . . . .
N2 N 1.0606(3) 0.55776(19) 0.42908(10) 0.0294(4) Uani 1 1 d . . . . .
C7 C 0.8671(2) 0.57596(16) 0.33307(10) 0.0176(3) Uani 1 1 d . . . . .
H7 H 0.9407 0.5399 0.3063 0.021 Uiso 1 1 calc R . . . .
C8 C 0.3553(2) 0.47981(17) 0.18403(10) 0.0189(3) Uani 1 1 d . . . . .
C9 C 0.2060(3) 0.4375(2) 0.21292(13) 0.0294(5) Uani 1 1 d . . . . .
H9A H 0.2320 0.3765 0.2433 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.1326 0.4129 0.1761 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.1563 0.4955 0.2381 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.5223(2) 0.76667(16) 0.13067(10) 0.0185(3) Uani 1 1 d . . . . .
C11 C 0.4609(3) 0.88134(18) 0.12834(13) 0.0280(5) Uani 1 1 d . . . . .
H11A H 0.3959 0.8940 0.1670 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.3966 0.8926 0.0863 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.5502 0.9322 0.1303 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.7683(2) 0.35008(16) 0.17715(10) 0.0169(3) Uani 1 1 d . . . . .
C13 C 0.8172(3) 0.24120(18) 0.20658(13) 0.0269(4) Uani 1 1 d . . . . .
H13A H 0.9248 0.2463 0.2273 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.8144 0.1865 0.1706 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.7441 0.2201 0.2409 0.040 Uiso 1 1 calc GR . . . .
C14 C 1.0921(3) 0.7132(2) 0.11272(13) 0.0309(5) Uani 1 1 d . . . . .
H14A H 1.0784 0.7867 0.1304 0.046 Uiso 1 1 calc GR . . . .
H14B H 1.1167 0.7174 0.0651 0.046 Uiso 1 1 calc GR . . . .
H14C H 1.1790 0.6770 0.1385 0.046 Uiso 1 1 calc GR . . . .


_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
Pd1 Co1 2.6400(3) . ?
Pd1 S1 2.3227(6) . ?
Pd1 S2 2.3276(6) . ?
Pd1 S3 2.3189(6) . ?
Pd1 S4 2.3381(6) . ?
Co1 O1 2.0435(17) . ?
Co1 N1 2.1030(16) . ?
Co1 O4 2.0528(17) . ?
Co1 O5 2.0421(18) . ?
Co1 O3 2.0391(16) . ?
S1 C1 1.690(2) . ?
S2 C8 1.696(2) . ?
S3 C10 1.699(2) . ?
S4 C12 1.696(2) . ?
O1 C1 1.244(3) . ?
O2 N2 1.228(3) . ?
N1 C2 1.342(3) . ?
N1 C7 1.335(2) . ?
O6 N2 1.223(3) . ?
O4 C8 1.239(3) . ?
O5 C10 1.236(3) . ?
O3 C12 1.238(2) . ?
C1 C14 1.510(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 N2 1.467(3) . ?
C5 C7 1.388(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.509(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.504(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.510(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
S1 Pd1 Co1 90.645(16) . . ?
S1 Pd1 S2 179.17(3) . . ?
S1 Pd1 S4 91.62(3) . . ?
S2 Pd1 Co1 89.314(16) . . ?
S2 Pd1 S4 89.20(3) . . ?
S3 Pd1 Co1 87.610(15) . . ?
S3 Pd1 S1 88.88(3) . . ?
S3 Pd1 S2 90.30(3) . . ?
S3 Pd1 S4 178.76(2) . . ?
S4 Pd1 Co1 91.250(16) . . ?
O1 Co1 Pd1 88.36(5) . . ?
O1 Co1 N1 91.55(7) . . ?
O1 Co1 O4 176.54(9) . . ?
N1 Co1 Pd1 174.66(5) . . ?
O4 Co1 Pd1 89.55(5) . . ?
O4 Co1 N1 90.79(7) . . ?
O5 Co1 Pd1 91.68(5) . . ?
O5 Co1 O1 89.10(10) . . ?
O5 Co1 N1 93.66(7) . . ?
O5 Co1 O4 88.20(11) . . ?
O3 Co1 Pd1 87.38(4) . . ?
O3 Co1 O1 93.37(9) . . ?
O3 Co1 N1 87.29(6) . . ?
O3 Co1 O4 89.29(9) . . ?
O3 Co1 O5 177.33(9) . . ?
C1 S1 Pd1 105.44(7) . . ?
C8 S2 Pd1 107.03(7) . . ?
C10 S3 Pd1 108.70(7) . . ?
C12 S4 Pd1 104.05(7) . . ?
C1 O1 Co1 128.32(15) . . ?
C2 N1 Co1 121.59(14) . . ?
C7 N1 Co1 120.02(13) . . ?
C7 N1 C2 118.33(17) . . ?
C8 O4 Co1 127.72(15) . . ?
C10 O5 Co1 125.97(15) . . ?
C12 O3 Co1 130.32(14) . . ?
O1 C1 S1 126.40(17) . . ?
O1 C1 C14 118.4(2) . . ?
C14 C1 S1 115.23(16) . . ?
N1 C2 H2 118.5 . . ?
N1 C2 C3 123.0(2) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.09(19) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 N2 120.43(19) . . ?
C4 C5 C7 121.3(2) . . ?
C7 C5 N2 118.3(2) . . ?
O2 N2 C5 117.6(2) . . ?
O6 N2 O2 124.5(2) . . ?
O6 N2 C5 117.9(2) . . ?
N1 C7 C5 120.96(19) . . ?
N1 C7 H7 119.5 . . ?
C5 C7 H7 119.5 . . ?
O4 C8 S2 125.68(17) . . ?
O4 C8 C9 118.5(2) . . ?
C9 C8 S2 115.81(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 S3 125.82(17) . . ?
O5 C10 C11 118.21(19) . . ?
C11 C10 S3 115.97(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 S4 126.13(16) . . ?
O3 C12 C13 117.08(18) . . ?
C13 C12 S4 116.79(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Pd1 S1 C1 O1 5.8(2) . . . . ?
Pd1 S1 C1 C14 -173.93(16) . . . . ?
Pd1 S2 C8 O4 0.5(2) . . . . ?
Pd1 S2 C8 C9 -179.20(15) . . . . ?
Pd1 S3 C10 O5 -3.2(3) . . . . ?
Pd1 S3 C10 C11 176.62(15) . . . . ?
Pd1 S4 C12 O3 -9.9(2) . . . . ?
Pd1 S4 C12 C13 169.39(15) . . . . ?
Co1 O1 C1 S1 -12.0(3) . . . . ?
Co1 O1 C1 C14 167.73(18) . . . . ?
Co1 N1 C2 C3 177.20(19) . . . . ?
Co1 N1 C7 C5 -179.21(15) . . . . ?
Co1 O4 C8 S2 -7.9(4) . . . . ?
Co1 O4 C8 C9 171.79(18) . . . . ?
Co1 O5 C10 S3 -0.7(4) . . . . ?
Co1 O5 C10 C11 179.50(18) . . . . ?
Co1 O3 C12 S4 5.1(3) . . . . ?
Co1 O3 C12 C13 -174.14(16) . . . . ?
N1 C2 C3 C4 2.0(4) . . . . ?
C2 N1 C7 C5 -1.9(3) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
C3 C4 C5 N2 179.7(2) . . . . ?
C3 C4 C5 C7 0.0(4) . . . . ?
C4 C5 N2 O2 -14.1(3) . . . . ?
C4 C5 N2 O6 165.6(2) . . . . ?
C4 C5 C7 N1 2.0(3) . . . . ?
N2 C5 C7 N1 -177.76(19) . . . . ?
C7 N1 C2 C3 0.0(3) . . . . ?
C7 C5 N2 O2 165.7(2) . . . . ?
C7 C5 N2 O6 -14.6(3) . . . . ?


_olex2_exptl_crystal_mounting_method 'silicone grease on kapton loop'
_olex2_submission_special_instructions 'No special instructions were received'
