# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2Cl
_database_code_depnum_ccdc_archive 'CCDC 2074818'
loop_
_audit_author_name
_audit_author_address
'Naoto Kuwamura'
;Osaka University
Japan
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_2Cl                 
;
PROBLEM: D-H Bond Without Acceptor  O11      --H11A     .     Please Check 
RESPONSE: The solvated water molecules were excluded using SQUEEZE, 
which causes the absence of acceptor of H atoms.
;
_vrf_PLAT987_2Cl                 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: The Flack parameter is near to zero [0.015(4)],
 and the absolute structure of this crystal was determined based on 
the optically active D-penicillamine ligand.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C20 H60 Co2 N8 O14 Pd2 Pt2 S4,  Cl4 [+16(H2O)]'
_chemical_formula_sum            'C20 H92 Cl4 Co2 N8 O30 Pd2 Pt2 S4'
_chemical_formula_weight         1915.89

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'
Cl Cl 0.1484 0.1585 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.0942(2)
_cell_length_b                   21.9908(5)
_cell_length_c                   30.830(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6165.7(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19848
_cell_measurement_theta_min      1.8470
_cell_measurement_theta_max      30.6820

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_F_000             3768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_rad          0.050
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.007
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_T_min  0.64098
_exptl_absorpt_correction_T_max  0.64832
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;
It was not possible to apply the face indexed absorption correction because 
the video images of the crystal employed were unclear.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.791
_oxdiff_exptl_absorpt_empirical_full_max 1.389
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            35838
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.8521
_diffrn_reflns_theta_max         30.7210
_diffrn_measured_fraction_theta_max 0.7479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0003708000
_diffrn_orient_matrix_UB_12      -0.0072952000
_diffrn_orient_matrix_UB_13      -0.0224078000
_diffrn_orient_matrix_UB_21      0.0778941000
_diffrn_orient_matrix_UB_22      0.0017005000
_diffrn_orient_matrix_UB_23      -0.0001527000
_diffrn_orient_matrix_UB_31      0.0041633000
_diffrn_orient_matrix_UB_32      -0.0313754000
_diffrn_orient_matrix_UB_33      0.0051835000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  76.00   0.50    0.62    --   12.17-142.00  61.00  100
  2  ω     27.00  52.00   0.50    0.62    --   12.17 -99.00  90.00   50
  3  ω      8.00  44.00   0.50    0.62    --   12.17  17.00-108.00   72
  4  ω    -68.00  22.00   0.50    0.62    --   12.17 -17.00  82.00  180
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_Laue_measured_fraction_max 0.787
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.748
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             14334
_reflns_number_gt                11550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     0.700
_reflns_Friedel_fraction_full    0.937

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

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4200 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         14334
_refine_ls_number_parameters     522
_refine_ls_number_restraints     441
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.22551(9) 0.73488(3) 0.12897(2) 0.00838(16) Uani 1 1 d . . . . .
Pd2 Pd 0.27049(8) 0.72221(3) 0.35480(2) 0.00719(15) Uani 1 1 d . . . . .
Pt1 Pt 0.26272(4) 0.65038(2) 0.24011(2) 0.01103(10) Uani 1 1 d . . . . .
Pt2 Pt 0.26249(4) 0.79894(2) 0.24234(2) 0.01114(10) Uani 1 1 d . . . . .
S1 S 0.1363(3) 0.66570(10) 0.17635(9) 0.0125(6) Uani 1 1 d . . . . .
S2 S 0.3723(3) 0.78762(10) 0.17512(9) 0.0121(5) Uani 1 1 d . . . . .
S3 S 0.3850(3) 0.66332(10) 0.30481(9) 0.0123(6) Uani 1 1 d . . . . .
S4 S 0.1460(3) 0.78104(11) 0.30746(9) 0.0123(5) Uani 1 1 d . . . . .
Co1 Co 0.22376(17) 1.00795(6) 0.04255(5) 0.0150(3) Uani 1 1 d . . . . .
Co2 Co 0.59699(16) 0.98529(6) 0.01587(5) 0.0126(3) Uani 1 1 d . . . . .
N1 N 0.1205(11) 0.6805(4) 0.0832(3) 0.019(2) Uani 1 1 d . . . . .
H1A H 0.059936 0.704481 0.067026 0.023 Uiso 1 1 calc R U . . .
H1B H 0.189699 0.664905 0.065017 0.023 Uiso 1 1 calc R U . . .
N2 N 0.2654(11) 0.8053(3) 0.0870(3) 0.0200(19) Uani 1 1 d . . . . .
H2A H 0.275314 0.789801 0.059762 0.024 Uiso 1 1 calc R U . . .
H2B H 0.185656 0.830259 0.086858 0.024 Uiso 1 1 calc R U . . .
N3 N 0.3697(10) 0.6647(4) 0.3991(3) 0.019(2) Uani 1 1 d . . . . .
H3A H 0.420526 0.687623 0.418581 0.023 Uiso 1 1 calc R U . . .
H3B H 0.298135 0.644594 0.413993 0.023 Uiso 1 1 calc R U . . .
N4 N 0.1737(10) 0.7776(4) 0.4020(3) 0.022(2) Uani 1 1 d . . . . .
H4A H 0.127833 0.753543 0.421780 0.026 Uiso 1 1 calc R U . . .
H4B H 0.245931 0.798393 0.416047 0.026 Uiso 1 1 calc R U . . .
N5 N 0.4666(10) 0.6473(4) 0.2096(3) 0.017(2) Uani 1 1 d . . . . .
H5A H 0.512792 0.611856 0.216543 0.025 Uiso 1 1 calc R U . . .
H5B H 0.522323 0.679256 0.218579 0.025 Uiso 1 1 calc R U . . .
H5C H 0.453963 0.649301 0.180367 0.025 Uiso 1 1 calc R U . . .
N6 N 0.0599(10) 0.6450(4) 0.2704(3) 0.017(2) Uani 1 1 d . . . . .
H6A H 0.014227 0.609895 0.262452 0.026 Uiso 1 1 calc R U . . .
H6B H 0.003622 0.677327 0.262365 0.026 Uiso 1 1 calc R U . . .
H6C H 0.072575 0.645418 0.299668 0.026 Uiso 1 1 calc R U . . .
N7 N 0.0561(9) 0.8047(4) 0.2148(3) 0.015(2) Uani 1 1 d . U . . .
H7A H 0.019760 0.842911 0.218628 0.022 Uiso 1 1 calc R U . . .
H7B H -0.004882 0.777327 0.227689 0.022 Uiso 1 1 calc R U . . .
H7C H 0.062290 0.796485 0.185928 0.022 Uiso 1 1 calc R U . . .
N8 N 0.4692(9) 0.8025(4) 0.2700(3) 0.0132(19) Uani 1 1 d . U . . .
H8A H 0.505421 0.840964 0.267728 0.020 Uiso 1 1 calc R U . . .
H8B H 0.530118 0.776252 0.255915 0.020 Uiso 1 1 calc R U . . .
H8C H 0.463193 0.791905 0.298446 0.020 Uiso 1 1 calc R U . . .
C1 C -0.0036(12) 0.5831(4) 0.0662(4) 0.017(2) Uani 1 1 d . . . . .
C2 C 0.0327(13) 0.6296(5) 0.1012(4) 0.018(2) Uani 1 1 d . . . . .
H2 H -0.062230 0.646796 0.111947 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1110(11) 0.5983(4) 0.1405(4) 0.0133(19) Uani 1 1 d . . . . .
C4 C 0.0110(14) 0.5553(5) 0.1646(4) 0.026(3) Uani 1 1 d . . . . .
H4C H -0.014188 0.520956 0.145732 0.039 Uiso 1 1 calc R U . . .
H4D H -0.078947 0.576741 0.173050 0.039 Uiso 1 1 calc R U . . .
H4E H 0.061295 0.540270 0.190553 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2544(13) 0.5702(4) 0.1274(4) 0.022(2) Uani 1 1 d . . . . .
H5D H 0.302424 0.552723 0.152974 0.034 Uiso 1 1 calc R U . . .
H5E H 0.318083 0.601414 0.114675 0.034 Uiso 1 1 calc R U . . .
H5F H 0.236414 0.538111 0.105999 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4023(12) 0.8992(4) 0.0678(4) 0.0145(19) Uani 1 1 d . . . . .
C7 C 0.3957(12) 0.8417(4) 0.0969(4) 0.0160(19) Uani 1 1 d . . . . .
H7 H 0.485181 0.816445 0.091183 0.019 Uiso 1 1 calc R U . . .
C8 C 0.3962(12) 0.8612(4) 0.1452(4) 0.016(2) Uani 1 1 d . . . . .
C9 C 0.5508(12) 0.8860(5) 0.1586(4) 0.020(2) Uani 1 1 d . . . . .
H9A H 0.583527 0.916267 0.137335 0.029 Uiso 1 1 calc R U . . .
H9B H 0.621378 0.852291 0.159412 0.029 Uiso 1 1 calc R U . . .
H9C H 0.544595 0.904823 0.187294 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2779(13) 0.9054(4) 0.1567(4) 0.019(2) Uani 1 1 d . . . . .
H10A H 0.291187 0.942875 0.139906 0.028 Uiso 1 1 calc R U . . .
H10B H 0.282925 0.914695 0.187702 0.028 Uiso 1 1 calc R U . . .
H10C H 0.181739 0.887631 0.149875 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5068(12) 0.5688(4) 0.4129(4) 0.015(2) Uani 1 1 d . . . . .
C12 C 0.4749(12) 0.6176(4) 0.3796(4) 0.0172(19) Uani 1 1 d . . . . .
H12 H 0.569109 0.638198 0.371580 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4026(11) 0.5918(4) 0.3379(4) 0.0133(18) Uani 1 1 d . . . . .
C14 C 0.2566(13) 0.5628(4) 0.3464(3) 0.017(2) Uani 1 1 d . U . . .
H14A H 0.217726 0.545757 0.319388 0.025 Uiso 1 1 calc R U . . .
H14B H 0.188104 0.593499 0.357578 0.025 Uiso 1 1 calc R U . . .
H14C H 0.268200 0.530333 0.367883 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5036(13) 0.5512(5) 0.3127(4) 0.021(2) Uani 1 1 d . . . . .
H15A H 0.533987 0.516968 0.330938 0.032 Uiso 1 1 calc R U . . .
H15B H 0.590525 0.574313 0.303676 0.032 Uiso 1 1 calc R U . . .
H15C H 0.452300 0.535839 0.286976 0.032 Uiso 1 1 calc R U . . .
C16 C 0.0276(14) 0.8694(5) 0.4185(4) 0.026(3) Uani 1 1 d . . . . .
C17 C 0.0652(13) 0.8221(5) 0.3845(4) 0.020(2) Uani 1 1 d . . . . .
H17 H -0.027134 0.798897 0.378564 0.024 Uiso 1 1 calc R U . . .
C18 C 0.1149(12) 0.8487(4) 0.3417(4) 0.018(2) Uani 1 1 d . . . . .
C19 C 0.2540(15) 0.8870(4) 0.3465(4) 0.023(2) Uani 1 1 d . . . . .
H19A H 0.237149 0.919088 0.368007 0.035 Uiso 1 1 calc R U . . .
H19B H 0.278781 0.905429 0.318523 0.035 Uiso 1 1 calc R U . . .
H19C H 0.335353 0.861046 0.356122 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0044(14) 0.8862(5) 0.3166(4) 0.025(3) Uani 1 1 d . . . . .
H20A H -0.086525 0.859553 0.308792 0.038 Uiso 1 1 calc R U . . .
H20B H 0.039051 0.903401 0.290241 0.038 Uiso 1 1 calc R U . . .
H20C H -0.040346 0.919255 0.335164 0.038 Uiso 1 1 calc R U . . .
O1 O 0.0918(9) 0.5763(3) 0.0359(3) 0.0222(18) Uani 1 1 d . . . . .
O2 O -0.1186(9) 0.5532(3) 0.0697(3) 0.0253(19) Uani 1 1 d . . . . .
O3 O 0.2786(9) 0.9195(3) 0.0549(3) 0.0220(16) Uani 1 1 d . . . . .
O4 O 0.5236(8) 0.9199(3) 0.0589(3) 0.0175(17) Uani 1 1 d . . . . .
O5 O 0.6363(8) 0.5454(3) 0.4101(3) 0.0204(18) Uani 1 1 d . . . . .
O6 O 0.4075(9) 0.5531(3) 0.4375(3) 0.0193(17) Uani 1 1 d . . . . .
O7 O 0.1107(11) 0.8737(4) 0.4517(3) 0.035(2) Uani 1 1 d . . . . .
O8 O -0.0818(11) 0.9053(4) 0.4116(3) 0.040(2) Uani 1 1 d . . . . .
O9 O 0.3869(8) 1.0192(3) -0.0063(2) 0.0154(15) Uani 1 1 d . U . . .
H9D H 0.394685 1.056687 -0.012723 0.023 Uiso 1 1 calc R U . . .
H9E H 0.361164 1.000141 -0.029086 0.023 Uiso 1 1 calc R U . . .
O10 O 0.7994(9) 0.9481(3) 0.0340(3) 0.0263(19) Uani 1 1 d . . . . .
H10D H 0.871388 0.971678 0.024965 0.039 Uiso 1 1 d R U . . .
H10E H 0.807889 0.949063 0.062597 0.039 Uiso 1 1 d R U . . .
O11 O 0.0539(9) 1.0014(4) 0.0867(3) 0.0281(19) Uani 1 1 d . . . . .
H11A H 0.061196 1.029373 0.106515 0.042 Uiso 1 1 d R U . . .
H11B H 0.030974 0.966685 0.099113 0.042 Uiso 1 1 d R U . . .
O12 O 0.1571(9) 1.0956(3) 0.0310(3) 0.031(2) Uani 1 1 d . . . . .
H12A H 0.213091 1.126747 0.024233 0.047 Uiso 1 1 d R U . . .
H12B H 0.070808 1.111856 0.035234 0.047 Uiso 1 1 d R U . . .
O13 O 0.7155(9) 1.0477(3) -0.0222(2) 0.0193(16) Uani 1 1 d . . . . .
H13A H 0.670043 1.052976 -0.047024 0.029 Uiso 1 1 d R U . . .
H13B H 0.800170 1.032086 -0.029383 0.029 Uiso 1 1 d R U . . .
O14 O 0.0740(9) 0.9713(3) -0.0037(3) 0.0226(18) Uani 1 1 d . . . . .
H14D H 0.068634 0.995733 -0.027037 0.034 Uiso 1 1 d R U . . .
H14E H 0.094337 0.935131 -0.011543 0.034 Uiso 1 1 d R U . . .
Cl1 Cl 0.7634(3) 0.72398(11) 0.24091(10) 0.0244(5) Uani 1 1 d . . . . .
Cl2 Cl 0.6268(4) 0.93936(13) 0.27617(12) 0.0323(8) Uani 1 1 d . . . . .
Cl3 Cl 0.1361(4) 0.66863(15) 0.47843(13) 0.0414(9) Uani 1 1 d . . . . .
Cl4 Cl 0.9203(4) 0.87121(18) 0.11428(15) 0.0509(10) 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
Pd1 N2 2.051(8) . ?
Pd1 N1 2.082(9) . ?
Pd1 S1 2.260(3) . ?
Pd1 S2 2.270(3) . ?
Pd2 N3 2.070(9) . ?
Pd2 N4 2.091(8) . ?
Pd2 S4 2.255(3) . ?
Pd2 S3 2.266(3) . ?
Pt1 N6 2.071(9) . ?
Pt1 N5 2.080(9) . ?
Pt1 S3 2.302(3) . ?
Pt1 S1 2.302(3) . ?
Pt2 N7 2.064(9) . ?
Pt2 N8 2.066(8) . ?
Pt2 S4 2.304(3) . ?
Pt2 S2 2.314(3) . ?
S1 C3 1.863(10) . ?
S2 C8 1.876(10) . ?
S3 C13 1.881(10) . ?
S4 C18 1.846(11) . ?
Co1 O3 2.044(7) . ?
Co1 O12 2.051(8) . ?
Co1 O11 2.064(9) . ?
Co1 O5 2.104(8) 4_655 ?
Co1 O9 2.130(8) . ?
Co1 O14 2.130(8) . ?
Co2 O4 2.067(7) . ?
Co2 O6 2.071(7) 4_655 ?
Co2 O10 2.091(8) . ?
Co2 O1 2.095(8) 3_565 ?
Co2 O13 2.104(7) . ?
Co2 O9 2.162(7) . ?
N1 C2 1.484(13) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C7 1.461(13) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C12 1.534(13) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C17 1.490(14) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
C1 O2 1.240(13) . ?
C1 O1 1.283(14) . ?
C1 C2 1.521(15) . ?
C2 C3 1.564(15) . ?
C2 H2 1.0000 . ?
C3 C5 1.498(15) . ?
C3 C4 1.507(14) . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C5 H5F 0.9800 . ?
C6 O4 1.225(13) . ?
C6 O3 1.273(13) . ?
C6 C7 1.553(14) . ?
C7 C8 1.551(16) . ?
C7 H7 1.0000 . ?
C8 C10 1.492(15) . ?
C8 C9 1.563(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O6 1.230(13) . ?
C11 O5 1.289(13) . ?
C11 C12 1.511(15) . ?
C12 C13 1.551(15) . ?
C12 H12 1.0000 . ?
C13 C14 1.496(15) . ?
C13 C15 1.497(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O7 1.276(15) . ?
C16 O8 1.288(14) . ?
C16 C17 1.516(16) . ?
C17 C18 1.512(16) . ?
C17 H17 1.0000 . ?
C18 C19 1.527(16) . ?
C18 C20 1.568(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O9 H9D 0.8500 . ?
O9 H9E 0.8500 . ?
O10 H10D 0.8807 . ?
O10 H10E 0.8852 . ?
O11 H11A 0.8688 . ?
O11 H11B 0.8798 . ?
O12 H12A 0.8791 . ?
O12 H12B 0.8725 . ?
O13 H13A 0.8764 . ?
O13 H13B 0.8715 . ?
O14 H14D 0.8986 . ?
O14 H14E 0.8523 . ?

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
N2 Pd1 N1 95.0(3) . . ?
N2 Pd1 S1 168.5(3) . . ?
N1 Pd1 S1 83.5(3) . . ?
N2 Pd1 S2 84.6(3) . . ?
N1 Pd1 S2 171.2(3) . . ?
S1 Pd1 S2 98.63(10) . . ?
N3 Pd2 N4 94.6(4) . . ?
N3 Pd2 S4 175.6(3) . . ?
N4 Pd2 S4 84.5(3) . . ?
N3 Pd2 S3 84.2(3) . . ?
N4 Pd2 S3 177.5(3) . . ?
S4 Pd2 S3 96.80(10) . . ?
N6 Pt1 N5 174.8(3) . . ?
N6 Pt1 S3 92.7(3) . . ?
N5 Pt1 S3 88.0(3) . . ?
N6 Pt1 S1 87.0(3) . . ?
N5 Pt1 S1 93.7(3) . . ?
S3 Pt1 S1 164.44(9) . . ?
N7 Pt2 N8 174.3(3) . . ?
N7 Pt2 S4 87.2(3) . . ?
N8 Pt2 S4 93.8(3) . . ?
N7 Pt2 S2 91.8(3) . . ?
N8 Pt2 S2 88.9(3) . . ?
S4 Pt2 S2 163.86(9) . . ?
C3 S1 Pd1 101.3(3) . . ?
C3 S1 Pt1 116.9(3) . . ?
Pd1 S1 Pt1 118.12(11) . . ?
C8 S2 Pd1 101.6(4) . . ?
C8 S2 Pt2 113.4(4) . . ?
Pd1 S2 Pt2 111.25(11) . . ?
C13 S3 Pd2 98.5(4) . . ?
C13 S3 Pt1 114.0(3) . . ?
Pd2 S3 Pt1 115.98(11) . . ?
C18 S4 Pd2 99.7(4) . . ?
C18 S4 Pt2 115.6(4) . . ?
Pd2 S4 Pt2 115.54(11) . . ?
O3 Co1 O12 176.9(3) . . ?
O3 Co1 O11 89.7(3) . . ?
O12 Co1 O11 87.6(3) . . ?
O3 Co1 O5 95.5(3) . 4_655 ?
O12 Co1 O5 86.1(3) . 4_655 ?
O11 Co1 O5 91.3(3) . 4_655 ?
O3 Co1 O9 94.1(3) . . ?
O12 Co1 O9 88.5(3) . . ?
O11 Co1 O9 175.1(3) . . ?
O5 Co1 O9 91.4(3) 4_655 . ?
O3 Co1 O14 85.5(3) . . ?
O12 Co1 O14 92.8(3) . . ?
O11 Co1 O14 86.4(3) . . ?
O5 Co1 O14 177.5(3) 4_655 . ?
O9 Co1 O14 90.9(3) . . ?
O4 Co2 O6 92.8(3) . 4_655 ?
O4 Co2 O10 80.8(3) . . ?
O6 Co2 O10 96.5(3) 4_655 . ?
O4 Co2 O1 91.8(3) . 3_565 ?
O6 Co2 O1 173.8(3) 4_655 3_565 ?
O10 Co2 O1 88.3(3) . 3_565 ?
O4 Co2 O13 167.9(3) . . ?
O6 Co2 O13 85.9(3) 4_655 . ?
O10 Co2 O13 87.4(3) . . ?
O1 Co2 O13 90.4(3) 3_565 . ?
O4 Co2 O9 99.1(3) . . ?
O6 Co2 O9 87.4(3) 4_655 . ?
O10 Co2 O9 176.1(3) . . ?
O1 Co2 O9 87.8(3) 3_565 . ?
O13 Co2 O9 92.9(3) . . ?
C2 N1 Pd1 115.3(7) . . ?
C2 N1 H1A 108.5 . . ?
Pd1 N1 H1A 108.5 . . ?
C2 N1 H1B 108.5 . . ?
Pd1 N1 H1B 108.5 . . ?
H1A N1 H1B 107.5 . . ?
C7 N2 Pd1 115.2(7) . . ?
C7 N2 H2A 108.5 . . ?
Pd1 N2 H2A 108.5 . . ?
C7 N2 H2B 108.5 . . ?
Pd1 N2 H2B 108.5 . . ?
H2A N2 H2B 107.5 . . ?
C12 N3 Pd2 115.2(7) . . ?
C12 N3 H3A 108.5 . . ?
Pd2 N3 H3A 108.5 . . ?
C12 N3 H3B 108.5 . . ?
Pd2 N3 H3B 108.5 . . ?
H3A N3 H3B 107.5 . . ?
C17 N4 Pd2 114.2(7) . . ?
C17 N4 H4A 108.7 . . ?
Pd2 N4 H4A 108.7 . . ?
C17 N4 H4B 108.7 . . ?
Pd2 N4 H4B 108.7 . . ?
H4A N4 H4B 107.6 . . ?
Pt1 N5 H5A 109.5 . . ?
Pt1 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Pt1 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Pt1 N6 H6A 109.5 . . ?
Pt1 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
Pt1 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
Pt2 N7 H7A 109.5 . . ?
Pt2 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
Pt2 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
Pt2 N8 H8A 109.5 . . ?
Pt2 N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
Pt2 N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
O2 C1 O1 124.8(10) . . ?
O2 C1 C2 118.6(10) . . ?
O1 C1 C2 116.5(9) . . ?
N1 C2 C1 111.0(9) . . ?
N1 C2 C3 112.1(9) . . ?
C1 C2 C3 110.7(8) . . ?
N1 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
C5 C3 C4 113.5(9) . . ?
C5 C3 C2 111.6(9) . . ?
C4 C3 C2 112.5(9) . . ?
C5 C3 S1 112.3(7) . . ?
C4 C3 S1 106.3(8) . . ?
C2 C3 S1 99.6(6) . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C3 C4 H4E 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C3 C5 H5D 109.5 . . ?
C3 C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
C3 C5 H5F 109.5 . . ?
H5D C5 H5F 109.5 . . ?
H5E C5 H5F 109.5 . . ?
O4 C6 O3 126.6(10) . . ?
O4 C6 C7 117.8(10) . . ?
O3 C6 C7 115.6(9) . . ?
N2 C7 C8 110.8(9) . . ?
N2 C7 C6 110.9(9) . . ?
C8 C7 C6 109.2(8) . . ?
N2 C7 H7 108.7 . . ?
C8 C7 H7 108.7 . . ?
C6 C7 H7 108.7 . . ?
C10 C8 C7 114.0(9) . . ?
C10 C8 C9 111.1(8) . . ?
C7 C8 C9 110.6(9) . . ?
C10 C8 S2 111.2(7) . . ?
C7 C8 S2 103.4(6) . . ?
C9 C8 S2 105.9(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 126.8(10) . . ?
O6 C11 C12 118.6(10) . . ?
O5 C11 C12 114.5(10) . . ?
C11 C12 N3 109.3(9) . . ?
C11 C12 C13 112.6(8) . . ?
N3 C12 C13 107.9(8) . . ?
C11 C12 H12 109.0 . . ?
N3 C12 H12 109.0 . . ?
C13 C12 H12 109.0 . . ?
C14 C13 C15 112.5(9) . . ?
C14 C13 C12 112.7(9) . . ?
C15 C13 C12 112.8(9) . . ?
C14 C13 S3 112.1(7) . . ?
C15 C13 S3 105.6(8) . . ?
C12 C13 S3 100.3(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 123.0(11) . . ?
O7 C16 C17 118.1(10) . . ?
O8 C16 C17 118.7(11) . . ?
N4 C17 C18 111.8(9) . . ?
N4 C17 C16 110.5(10) . . ?
C18 C17 C16 113.9(9) . . ?
N4 C17 H17 106.7 . . ?
C18 C17 H17 106.7 . . ?
C16 C17 H17 106.7 . . ?
C17 C18 C19 112.1(10) . . ?
C17 C18 C20 115.3(10) . . ?
C19 C18 C20 109.3(9) . . ?
C17 C18 S4 103.5(7) . . ?
C19 C18 S4 111.9(8) . . ?
C20 C18 S4 104.4(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 O1 Co2 130.2(7) . 3_465 ?
C6 O3 Co1 127.4(7) . . ?
C6 O4 Co2 133.8(7) . . ?
C11 O5 Co1 131.6(8) . 4_645 ?
C11 O6 Co2 130.2(7) . 4_645 ?
Co1 O9 Co2 110.6(3) . . ?
Co1 O9 H9D 109.5 . . ?
Co2 O9 H9D 109.5 . . ?
Co1 O9 H9E 109.5 . . ?
Co2 O9 H9E 109.5 . . ?
H9D O9 H9E 108.1 . . ?
Co2 O10 H10D 109.8 . . ?
Co2 O10 H10E 109.4 . . ?
H10D O10 H10E 103.6 . . ?
Co1 O11 H11A 110.9 . . ?
Co1 O11 H11B 121.6 . . ?
H11A O11 H11B 109.1 . . ?
Co1 O12 H12A 127.1 . . ?
Co1 O12 H12B 128.7 . . ?
H12A O12 H12B 103.7 . . ?
Co2 O13 H13A 109.3 . . ?
Co2 O13 H13B 109.6 . . ?
H13A O13 H13B 104.4 . . ?
Co1 O14 H14D 110.2 . . ?
Co1 O14 H14E 113.8 . . ?
H14D O14 H14E 110.0 . . ?

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 N1 C2 C1 -164.3(7) . . . . ?
Pd1 N1 C2 C3 -39.8(11) . . . . ?
O2 C1 C2 N1 -150.7(10) . . . . ?
O1 C1 C2 N1 32.0(13) . . . . ?
O2 C1 C2 C3 84.1(13) . . . . ?
O1 C1 C2 C3 -93.2(11) . . . . ?
N1 C2 C3 C5 -62.6(11) . . . . ?
C1 C2 C3 C5 62.0(11) . . . . ?
N1 C2 C3 C4 168.4(9) . . . . ?
C1 C2 C3 C4 -66.9(12) . . . . ?
N1 C2 C3 S1 56.2(9) . . . . ?
C1 C2 C3 S1 -179.2(8) . . . . ?
Pd1 S1 C3 C5 71.8(8) . . . . ?
Pt1 S1 C3 C5 -58.0(9) . . . . ?
Pd1 S1 C3 C4 -163.5(7) . . . . ?
Pt1 S1 C3 C4 66.7(8) . . . . ?
Pd1 S1 C3 C2 -46.5(7) . . . . ?
Pt1 S1 C3 C2 -176.3(5) . . . . ?
Pd1 N2 C7 C8 -49.7(10) . . . . ?
Pd1 N2 C7 C6 -171.1(7) . . . . ?
O4 C6 C7 N2 -150.7(10) . . . . ?
O3 C6 C7 N2 28.1(13) . . . . ?
O4 C6 C7 C8 87.0(12) . . . . ?
O3 C6 C7 C8 -94.2(11) . . . . ?
N2 C7 C8 C10 -67.8(11) . . . . ?
C6 C7 C8 C10 54.6(11) . . . . ?
N2 C7 C8 C9 166.2(8) . . . . ?
C6 C7 C8 C9 -71.4(11) . . . . ?
N2 C7 C8 S2 53.1(10) . . . . ?
C6 C7 C8 S2 175.5(7) . . . . ?
Pd1 S2 C8 C10 89.0(8) . . . . ?
Pt2 S2 C8 C10 -30.5(9) . . . . ?
Pd1 S2 C8 C7 -33.7(7) . . . . ?
Pt2 S2 C8 C7 -153.2(6) . . . . ?
Pd1 S2 C8 C9 -150.2(7) . . . . ?
Pt2 S2 C8 C9 90.4(7) . . . . ?
O6 C11 C12 N3 36.2(13) . . . . ?
O5 C11 C12 N3 -148.1(9) . . . . ?
O6 C11 C12 C13 -83.8(12) . . . . ?
O5 C11 C12 C13 91.9(12) . . . . ?
Pd2 N3 C12 C11 -164.9(7) . . . . ?
Pd2 N3 C12 C13 -42.0(10) . . . . ?
C11 C12 C13 C14 62.0(11) . . . . ?
N3 C12 C13 C14 -58.8(10) . . . . ?
C11 C12 C13 C15 -66.7(12) . . . . ?
N3 C12 C13 C15 172.5(8) . . . . ?
C11 C12 C13 S3 -178.6(8) . . . . ?
N3 C12 C13 S3 60.6(9) . . . . ?
Pd2 S3 C13 C14 68.2(8) . . . . ?
Pt1 S3 C13 C14 -55.3(8) . . . . ?
Pd2 S3 C13 C15 -169.0(7) . . . . ?
Pt1 S3 C13 C15 67.5(8) . . . . ?
Pd2 S3 C13 C12 -51.6(7) . . . . ?
Pt1 S3 C13 C12 -175.1(5) . . . . ?
Pd2 N4 C17 C18 -38.9(11) . . . . ?
Pd2 N4 C17 C16 -166.9(8) . . . . ?
O7 C16 C17 N4 14.7(16) . . . . ?
O8 C16 C17 N4 -168.7(11) . . . . ?
O7 C16 C17 C18 -112.1(13) . . . . ?
O8 C16 C17 C18 64.5(15) . . . . ?
N4 C17 C18 C19 -65.2(11) . . . . ?
C16 C17 C18 C19 61.0(13) . . . . ?
N4 C17 C18 C20 168.9(9) . . . . ?
C16 C17 C18 C20 -64.9(13) . . . . ?
N4 C17 C18 S4 55.6(10) . . . . ?
C16 C17 C18 S4 -178.3(9) . . . . ?
Pd2 S4 C18 C17 -45.1(7) . . . . ?
Pt2 S4 C18 C17 -169.7(6) . . . . ?
Pd2 S4 C18 C19 75.8(8) . . . . ?
Pt2 S4 C18 C19 -48.8(9) . . . . ?
Pd2 S4 C18 C20 -166.2(7) . . . . ?
Pt2 S4 C18 C20 69.3(8) . . . . ?
O2 C1 O1 Co2 -1.8(17) . . . 3_465 ?
C2 C1 O1 Co2 175.3(7) . . . 3_465 ?
O4 C6 O3 Co1 -32.8(17) . . . . ?
C7 C6 O3 Co1 148.6(7) . . . . ?
O3 C6 O4 Co2 -9.1(18) . . . . ?
C7 C6 O4 Co2 169.5(7) . . . . ?
O6 C11 O5 Co1 -34.8(17) . . . 4_645 ?
C12 C11 O5 Co1 149.9(7) . . . 4_645 ?
O5 C11 O6 Co2 0.6(17) . . . 4_645 ?
C12 C11 O6 Co2 175.8(7) . . . 4_645 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3B Cl3 0.91 2.53 3.240(10) 135.3 . yes
N4 H4A Cl3 0.91 2.56 3.380(10) 150.4 . yes
N5 H5B Cl1 0.91 2.50 3.326(9) 151.2 . yes
N6 H6B Cl1 0.91 2.50 3.333(9) 152.0 1_455 yes
N7 H7B Cl1 0.91 2.45 3.299(9) 156.2 1_455 yes
N8 H8A Cl2 0.91 2.44 3.338(8) 168.1 . yes
N8 H8B Cl1 0.91 2.46 3.308(9) 155.8 . yes
C9 H9A O4 0.98 2.48 3.172(14) 127.3 . yes
C14 H14C O6 0.98 2.54 3.132(13) 118.7 . yes
C20 H20C O8 0.98 2.41 3.041(16) 121.9 . yes

_refine_diff_density_max         2.432
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.203




####################################################################### 
# 
# 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_2Br
_database_code_depnum_ccdc_archive 'CCDC 2074819'
loop_
_audit_author_name
_audit_author_address
'Naoto Kuwamura'
;Osaka University
Japan
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_2Br                 
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9E      .     Please Check 
RESPONSE: The solvated water molecules were excluded using SQUEEZE, 
which causes the absence of acceptor of H atoms.
;
_vrf_PLAT910_2Br                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: We masked the images near beam stop
 to improve the data quality.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H60 Co2 N8 O14 Pd2 Pt2 S4, Br4 [+16(H2O)]'
_chemical_formula_sum            'C20 H92 Br4 Co2 N8 O30 Pd2 Pt2 S4'
_chemical_formula_weight         2093.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0443 0.0407 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2160 0.3548 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.2880 0.9607 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.5246 2.5674 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -0.4794 3.4380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.25625(5)
_cell_length_b                   21.99085(11)
_cell_length_c                   30.87849(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6285.40(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34531
_cell_measurement_theta_min      1.6170
_cell_measurement_theta_max      21.6050


_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_F_000             4056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_type   sphere
_exptl_crystal_size_rad          0.400
_exptl_absorpt_correction_T_min  0.22701
_exptl_absorpt_correction_T_max  0.23919
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.801
_oxdiff_exptl_absorpt_empirical_full_max 1.427
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4125
_diffrn_radiation_monochromator  Si(311)
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1 bending magnet'
_diffrn_measurement_device_type  
'RIGAKU 1/4chi goniometer with PILATUS3 X CdTe 1M'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            84924
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.532
_diffrn_reflns_theta_max         21.766
_diffrn_reflns_theta_full        14.340
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.770
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             28795
_reflns_number_gt                27262
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_max     0.735
_reflns_Friedel_fraction_full    0.990

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

_computing_data_collection       'Rapid Auto (Rigaku)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+22.1830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 11405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         28795
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.73480(8) 0.77666(4) 0.24471(3) 0.02745(14) Uani 1 1 d . . . . .
Br2 Br 0.86745(9) 0.55599(4) 0.27759(3) 0.02486(14) Uani 1 1 d . . . . .
Br3 Br 0.64303(12) 0.32431(5) 0.01708(4) 0.0401(2) Uani 1 1 d . . . . .
Br4 Br 0.58078(12) 0.63311(6) 0.11210(4) 0.0196(3) Uani 0.609(3) 1 d . . P A 1
Br5 Br 0.5871(3) 0.77047(12) 0.00803(7) 0.0344(6) Uani 0.391(3) 1 d . . P A 2
Pd1 Pd 0.27086(5) 0.76504(2) 0.12868(2) 0.00881(6) Uani 1 1 d . . . B 2
Pd2 Pd 0.22516(5) 0.77768(2) 0.35411(2) 0.00895(6) Uani 1 1 d . . . B 2
Pt1 Pt 0.23339(2) 0.85066(2) 0.23967(2) 0.00957(4) Uani 1 1 d . . . B 2
Pt2 Pt 0.23676(2) 0.70126(2) 0.24184(2) 0.01027(4) Uani 1 1 d . . . B 2
Co1 Co 0.27570(10) 0.49034(4) 0.04229(3) 0.01196(13) Uani 1 1 d . . . B 2
Co2 Co -0.09180(9) 0.51340(4) 0.01577(3) 0.00964(13) Uani 1 1 d . . . B 2
S1 S 0.35843(17) 0.83465(7) 0.17623(4) 0.0110(2) Uani 1 1 d . . . B 2
S2 S 0.12746(16) 0.71197(6) 0.17475(5) 0.0112(2) Uani 1 1 d . . . B 2
S3 S 0.11257(16) 0.83695(6) 0.30434(4) 0.0105(2) Uani 1 1 d . . . B 2
S4 S 0.35066(17) 0.71997(7) 0.30685(4) 0.0119(2) Uani 1 1 d . . . B 2
N1 N 0.3737(9) 0.8191(3) 0.0830(2) 0.0227(12) Uani 1 1 d . . . B 2
H1A H 0.430783 0.795500 0.067030 0.027 Uiso 1 1 calc R U . B 2
H1B H 0.306990 0.834724 0.065518 0.027 Uiso 1 1 calc R U . B 2
N2 N 0.2322(7) 0.6938(2) 0.08625(17) 0.0170(9) Uani 1 1 d . . . B 2
H2A H 0.220731 0.709004 0.059752 0.020 Uiso 1 1 calc R U . B 2
H2B H 0.309662 0.669894 0.085756 0.020 Uiso 1 1 calc R U . B 2
N3 N 0.1239(7) 0.8344(3) 0.39937(17) 0.0165(10) Uani 1 1 d . . . B 2
H3A H 0.074056 0.811441 0.417830 0.020 Uiso 1 1 calc R U . B 2
H3B H 0.191447 0.853936 0.414431 0.020 Uiso 1 1 calc R U . B 2
N4 N 0.3150(8) 0.7200(3) 0.40053(19) 0.0224(12) Uani 1 1 d . . . B 2
H4A H 0.353722 0.742694 0.421407 0.027 Uiso 1 1 calc R U . B 2
H4B H 0.244467 0.698125 0.412345 0.027 Uiso 1 1 calc R U . B 2
N5 N 0.0364(6) 0.8535(3) 0.20919(17) 0.0143(9) Uani 1 1 d . . . B 2
H5A H 0.046607 0.841906 0.181748 0.017 Uiso 1 1 calc R U . B 2
H5B H 0.001900 0.891255 0.210041 0.017 Uiso 1 1 calc R U . B 2
H5C H -0.024767 0.828550 0.222577 0.017 Uiso 1 1 calc R U . B 2
N6 N 0.4307(6) 0.8560(3) 0.26985(17) 0.0144(9) Uani 1 1 d . . . B 2
H6A H 0.469182 0.892495 0.265155 0.017 Uiso 1 1 calc R U . B 2
H6B H 0.489081 0.827457 0.259292 0.017 Uiso 1 1 calc R U . B 2
H6C H 0.419374 0.850345 0.298190 0.017 Uiso 1 1 calc R U . B 2
N7 N 0.0365(6) 0.6969(3) 0.27019(18) 0.0152(9) Uani 1 1 d . . . B 2
H7A H -0.024817 0.720484 0.255636 0.018 Uiso 1 1 calc R U . B 2
H7B H 0.042392 0.709703 0.297475 0.018 Uiso 1 1 calc R U . B 2
H7C H 0.004947 0.658688 0.269738 0.018 Uiso 1 1 calc R U . B 2
N8 N 0.4385(6) 0.6955(3) 0.21445(17) 0.0142(9) Uani 1 1 d . . . B 2
H8A H 0.462071 0.656588 0.210863 0.017 Uiso 1 1 calc R U . B 2
H8B H 0.502767 0.713278 0.231756 0.017 Uiso 1 1 calc R U . B 2
H8C H 0.438113 0.714141 0.188869 0.017 Uiso 1 1 calc R U . B 2
C1 C 0.5002(7) 0.9163(3) 0.0653(2) 0.0149(10) Uani 1 1 d . . . B 2
C2 C 0.4627(7) 0.8702(3) 0.1009(2) 0.0146(10) Uani 1 1 d . . . B 2
H2 H 0.553454 0.852911 0.111628 0.018 Uiso 1 1 calc R U . B 2
C3 C 0.3839(7) 0.9006(3) 0.13997(19) 0.0136(10) Uani 1 1 d . . . B 2
C4 C 0.4841(10) 0.9447(4) 0.1629(2) 0.0252(15) Uani 1 1 d . . . B 2
H4C H 0.431985 0.965329 0.185444 0.038 Uiso 1 1 calc R U . B 2
H4D H 0.520159 0.973909 0.142531 0.038 Uiso 1 1 calc R U . B 2
H4E H 0.563491 0.922693 0.175369 0.038 Uiso 1 1 calc R U . B 2
C5 C 0.2447(8) 0.9310(3) 0.1272(2) 0.0220(13) Uani 1 1 d . . . B 2
H5D H 0.175803 0.900687 0.118638 0.033 Uiso 1 1 calc R U . B 2
H5E H 0.262125 0.958205 0.103474 0.033 Uiso 1 1 calc R U . B 2
H5F H 0.207434 0.953485 0.151406 0.033 Uiso 1 1 calc R U . B 2
C6 C 0.1007(7) 0.5999(3) 0.06753(19) 0.0134(9) Uani 1 1 d . . . B 2
C7 C 0.1049(7) 0.6565(3) 0.0969(2) 0.0143(10) Uani 1 1 d . . . B 2
H7 H 0.018275 0.680780 0.091042 0.017 Uiso 1 1 calc R U . B 2
C8 C 0.1035(7) 0.6386(3) 0.14521(19) 0.0135(9) Uani 1 1 d . . . B 2
C9 C -0.0469(8) 0.6149(3) 0.1586(2) 0.0187(12) Uani 1 1 d . . . B 2
H9A H -0.041964 0.598436 0.187395 0.028 Uiso 1 1 calc R U . B 2
H9B H -0.077170 0.583751 0.138848 0.028 Uiso 1 1 calc R U . B 2
H9C H -0.115020 0.647800 0.158035 0.028 Uiso 1 1 calc R U . B 2
C10 C 0.2233(9) 0.5940(3) 0.1569(2) 0.0194(11) Uani 1 1 d . . . B 2
H10A H 0.315284 0.611406 0.149649 0.029 Uiso 1 1 calc R U . B 2
H10B H 0.210059 0.556866 0.141056 0.029 Uiso 1 1 calc R U . B 2
H10C H 0.220078 0.585630 0.187412 0.029 Uiso 1 1 calc R U . B 2
C11 C -0.0119(7) 0.9303(3) 0.41239(19) 0.0123(9) Uani 1 1 d . . . B 2
C12 C 0.0239(7) 0.8802(3) 0.37956(18) 0.0125(9) Uani 1 1 d . . . B 2
H12 H -0.066265 0.859428 0.371928 0.015 Uiso 1 1 calc R U . B 2
C13 C 0.0905(7) 0.9064(3) 0.33744(19) 0.0130(9) Uani 1 1 d . . . B 2
C14 C 0.2348(9) 0.9392(3) 0.3451(2) 0.0189(11) Uani 1 1 d . . . B 2
H14A H 0.300642 0.912308 0.359602 0.028 Uiso 1 1 calc R U . B 2
H14B H 0.218761 0.974553 0.362762 0.028 Uiso 1 1 calc R U . B 2
H14C H 0.275192 0.951380 0.317829 0.028 Uiso 1 1 calc R U . B 2
C15 C -0.0151(9) 0.9466(3) 0.3134(2) 0.0211(13) Uani 1 1 d . . . B 2
H15A H 0.024527 0.957302 0.285683 0.032 Uiso 1 1 calc R U . B 2
H15B H -0.032541 0.982870 0.329879 0.032 Uiso 1 1 calc R U . B 2
H15C H -0.104441 0.925144 0.309314 0.032 Uiso 1 1 calc R U . B 2
C16 C 0.4629(10) 0.6289(4) 0.4179(2) 0.0250(16) Uani 1 1 d . . . B 2
C17 C 0.4267(8) 0.6782(3) 0.3840(2) 0.0177(11) Uani 1 1 d . . . B 2
H17 H 0.514632 0.702020 0.379023 0.021 Uiso 1 1 calc R U . B 2
C18 C 0.3807(8) 0.6509(3) 0.3402(2) 0.0159(10) Uani 1 1 d . . . B 2
C19 C 0.2476(11) 0.6117(3) 0.3430(2) 0.0263(15) Uani 1 1 d . . . B 2
H19A H 0.168791 0.635281 0.354278 0.040 Uiso 1 1 calc R U . B 2
H19B H 0.265952 0.577872 0.361866 0.040 Uiso 1 1 calc R U . B 2
H19C H 0.223125 0.596992 0.314672 0.040 Uiso 1 1 calc R U . B 2
C20 C 0.5017(10) 0.6159(4) 0.3171(3) 0.0242(14) Uani 1 1 d . . . B 2
H20A H 0.465846 0.599834 0.290268 0.036 Uiso 1 1 calc R U . B 2
H20B H 0.534108 0.583147 0.335185 0.036 Uiso 1 1 calc R U . B 2
H20C H 0.580973 0.642925 0.311358 0.036 Uiso 1 1 calc R U . B 2
O1 O 0.4102(6) 0.9237(2) 0.03544(15) 0.0179(9) Uani 1 1 d . . . B 2
O2 O 0.6184(6) 0.9441(3) 0.06910(17) 0.0220(10) Uani 1 1 d . . . B 2
O3 O 0.2219(6) 0.5787(2) 0.05594(16) 0.0182(8) Uani 1 1 d . . . B 2
O4 O -0.0205(5) 0.5790(2) 0.05856(16) 0.0145(8) Uani 1 1 d . . . B 2
O5 O -0.1396(5) 0.9517(2) 0.41039(15) 0.0149(8) Uani 1 1 d . . . B 2
O6 O 0.0854(5) 0.9456(2) 0.43759(15) 0.0160(8) Uani 1 1 d . . . B 2
O7 O 0.3793(11) 0.6225(4) 0.4488(3) 0.056(3) Uani 1 1 d . . . B 2
O8 O 0.5752(8) 0.5970(4) 0.4117(2) 0.0411(19) Uani 1 1 d . . . B 2
O9 O 0.4448(6) 0.4955(3) 0.08725(18) 0.0265(12) Uani 1 1 d . . . B 2
H9D H 0.438887 0.528345 0.105483 0.040 Uiso 1 1 d R U . B 2
H9E H 0.443919 0.464188 0.106806 0.040 Uiso 1 1 d R U . B 2
O10 O 0.4290(6) 0.5261(3) -0.00175(17) 0.0201(9) Uani 1 1 d . . . B 2
H10D H 0.453573 0.498645 -0.019990 0.030 Uiso 1 1 d R U . B 2
H10E H 0.389796 0.553757 -0.017324 0.030 Uiso 1 1 d R U . B 2
O11 O 0.1166(5) 0.4813(2) -0.00633(14) 0.0125(7) Uani 1 1 d . . . B 2
H11A H 0.109808 0.444194 -0.013650 0.019 Uiso 1 1 calc R U . B 2
H11B H 0.142058 0.501549 -0.028517 0.019 Uiso 1 1 calc R U . B 2
O12 O 0.3406(7) 0.4021(3) 0.0286(2) 0.0270(12) Uani 1 1 d . . . B 2
H12A H 0.268990 0.377880 0.031154 0.040 Uiso 1 1 d R U . B 2
H12B H 0.364714 0.399317 0.001972 0.040 Uiso 1 1 d R U . B 2
O13 O -0.2919(5) 0.5470(3) 0.03493(18) 0.0221(10) Uani 1 1 d . . . B 2
H13A H -0.297531 0.567234 0.059292 0.033 Uiso 1 1 d R U . B 2
H13B H -0.363544 0.521201 0.036503 0.033 Uiso 1 1 d R U . B 2
O14 O -0.2084(6) 0.4521(2) -0.02296(15) 0.0178(9) Uani 1 1 d . . . B 2
H14D H -0.157161 0.441868 -0.044623 0.027 Uiso 1 1 d R U . B 2
H14E H -0.280968 0.470176 -0.033967 0.027 Uiso 1 1 d R U . B 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
Pd1 N2 2.073(5) . ?
Pd1 N1 2.075(6) . ?
Pd1 S2 2.2689(15) . ?
Pd1 S1 2.2708(15) . ?
Pd2 N4 2.086(6) . ?
Pd2 N3 2.094(5) . ?
Pd2 S4 2.2561(15) . ?
Pd2 S3 2.2687(15) . ?
Pt1 N5 2.053(6) . ?
Pt1 N6 2.054(6) . ?
Pt1 S1 2.3024(14) . ?
Pt1 S3 2.3087(14) . ?
Pt2 N7 2.052(5) . ?
Pt2 N8 2.054(5) . ?
Pt2 S4 2.3044(14) . ?
Pt2 S2 2.3175(14) . ?
Co1 O3 2.050(5) . ?
Co1 O12 2.075(6) . ?
Co1 O9 2.095(6) . ?
Co1 O5 2.109(5) 4_545 ?
Co1 O11 2.112(5) . ?
Co1 O10 2.117(5) . ?
Co2 O4 2.064(5) . ?
Co2 O6 2.074(5) 4_545 ?
Co2 O13 2.080(5) . ?
Co2 O14 2.100(5) . ?
Co2 O1 2.100(5) 3_465 ?
Co2 O11 2.164(5) . ?
S1 C3 1.848(6) . ?
S2 C8 1.867(6) . ?
S3 C13 1.849(6) . ?
S4 C18 1.856(6) . ?
N1 C2 1.498(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 C7 1.472(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C12 1.499(8) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 C17 1.476(9) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 H8C 0.8900 . ?
C1 O1 1.253(8) . ?
C1 O2 1.259(8) . ?
C1 C2 1.535(9) . ?
C2 C3 1.561(9) . ?
C2 H2 0.9800 . ?
C3 C5 1.503(10) . ?
C3 C4 1.517(10) . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C5 H5D 0.9600 . ?
C5 H5E 0.9600 . ?
C5 H5F 0.9600 . ?
C6 O4 1.244(8) . ?
C6 O3 1.267(8) . ?
C6 C7 1.542(8) . ?
C7 C8 1.543(9) . ?
C7 H7 0.9800 . ?
C8 C10 1.524(9) . ?
C8 C9 1.543(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O6 1.237(8) . ?
C11 O5 1.273(7) . ?
C11 C12 1.533(8) . ?
C12 C13 1.550(8) . ?
C12 H12 0.9800 . ?
C13 C15 1.514(9) . ?
C13 C14 1.537(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O7 1.236(10) . ?
C16 O8 1.269(10) . ?
C16 C17 1.544(9) . ?
C17 C18 1.539(9) . ?
C17 H17 0.9800 . ?
C18 C19 1.506(11) . ?
C18 C20 1.535(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O9 H9D 0.9177 . ?
O9 H9E 0.9157 . ?
O10 H10D 0.8560 . ?
O10 H10E 0.8564 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8542 . ?
O12 H12B 0.8550 . ?
O13 H13A 0.8757 . ?
O13 H13B 0.8737 . ?
O14 H14D 0.8507 . ?
O14 H14E 0.8507 . ?

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
N2 Pd1 N1 94.7(2) . . ?
N2 Pd1 S2 84.64(16) . . ?
N1 Pd1 S2 171.5(2) . . ?
N2 Pd1 S1 168.41(19) . . ?
N1 Pd1 S1 83.65(17) . . ?
S2 Pd1 S1 98.64(5) . . ?
N4 Pd2 N3 94.7(2) . . ?
N4 Pd2 S4 84.11(17) . . ?
N3 Pd2 S4 175.55(19) . . ?
N4 Pd2 S3 176.0(2) . . ?
N3 Pd2 S3 84.51(15) . . ?
S4 Pd2 S3 96.98(5) . . ?
N5 Pt1 N6 175.0(2) . . ?
N5 Pt1 S1 93.51(15) . . ?
N6 Pt1 S1 87.01(16) . . ?
N5 Pt1 S3 88.29(15) . . ?
N6 Pt1 S3 92.62(16) . . ?
S1 Pt1 S3 163.64(5) . . ?
N7 Pt2 N8 173.7(2) . . ?
N7 Pt2 S4 92.87(16) . . ?
N8 Pt2 S4 87.35(15) . . ?
N7 Pt2 S2 89.52(16) . . ?
N8 Pt2 S2 92.01(15) . . ?
S4 Pt2 S2 163.79(5) . . ?
O3 Co1 O12 177.2(2) . . ?
O3 Co1 O9 89.7(3) . . ?
O12 Co1 O9 88.2(3) . . ?
O3 Co1 O11 93.8(2) . . ?
O12 Co1 O11 88.3(2) . . ?
O9 Co1 O11 175.4(2) . . ?
O5 Co1 O11 92.19(18) 4_545 . ?
O3 Co1 O10 86.7(2) . . ?
O12 Co1 O10 91.3(2) . . ?
O9 Co1 O10 84.5(2) . . ?
O5 Co1 O10 174.6(2) 4_545 . ?
O11 Co1 O10 92.6(2) . . ?
O4 Co2 O6 92.79(19) . 4_545 ?
O4 Co2 O13 81.6(2) . . ?
O6 Co2 O13 94.8(2) 4_545 . ?
O4 Co2 O14 167.7(2) . . ?
O6 Co2 O14 87.1(2) 4_545 . ?
O13 Co2 O14 86.1(2) . . ?
O4 Co2 O11 98.31(19) . . ?
O6 Co2 O11 87.68(18) 4_545 . ?
O13 Co2 O11 177.5(2) . . ?
O14 Co2 O11 94.00(19) . . ?
O1 Co2 O11 88.24(19) 3_465 . ?
C3 S1 Pd1 100.5(2) . . ?
C3 S1 Pt1 117.4(2) . . ?
Pd1 S1 Pt1 118.28(6) . . ?
C8 S2 Pd1 102.0(2) . . ?
C8 S2 Pt2 113.6(2) . . ?
Pd1 S2 Pt2 110.94(6) . . ?
C13 S3 Pd2 98.7(2) . . ?
C13 S3 Pt1 115.1(2) . . ?
Pd2 S3 Pt1 116.01(6) . . ?
C18 S4 Pd2 100.3(2) . . ?
C18 S4 Pt2 113.9(2) . . ?
Pd2 S4 Pt2 115.37(6) . . ?
C2 N1 Pd1 115.6(4) . . ?
C2 N1 H1A 108.4 . . ?
Pd1 N1 H1A 108.4 . . ?
C2 N1 H1B 108.4 . . ?
Pd1 N1 H1B 108.4 . . ?
H1A N1 H1B 107.4 . . ?
C7 N2 Pd1 114.7(4) . . ?
C7 N2 H2A 108.6 . . ?
Pd1 N2 H2A 108.6 . . ?
C7 N2 H2B 108.6 . . ?
Pd1 N2 H2B 108.6 . . ?
H2A N2 H2B 107.6 . . ?
C12 N3 Pd2 113.9(4) . . ?
C12 N3 H3A 108.8 . . ?
Pd2 N3 H3A 108.8 . . ?
C12 N3 H3B 108.8 . . ?
Pd2 N3 H3B 108.8 . . ?
H3A N3 H3B 107.7 . . ?
C17 N4 Pd2 114.9(4) . . ?
C17 N4 H4A 108.6 . . ?
Pd2 N4 H4A 108.6 . . ?
C17 N4 H4B 108.6 . . ?
Pd2 N4 H4B 108.6 . . ?
H4A N4 H4B 107.5 . . ?
Pt1 N5 H5A 109.5 . . ?
Pt1 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Pt1 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Pt1 N6 H6A 109.5 . . ?
Pt1 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
Pt1 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
Pt2 N7 H7A 109.5 . . ?
Pt2 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
Pt2 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
Pt2 N8 H8A 109.5 . . ?
Pt2 N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
Pt2 N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
O1 C1 O2 125.7(6) . . ?
O1 C1 C2 117.5(6) . . ?
O2 C1 C2 116.8(6) . . ?
N1 C2 C1 110.9(5) . . ?
N1 C2 C3 110.4(5) . . ?
C1 C2 C3 112.0(5) . . ?
N1 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
C3 C2 H2 107.8 . . ?
C5 C3 C4 111.3(6) . . ?
C5 C3 C2 112.9(6) . . ?
C4 C3 C2 110.5(6) . . ?
C5 C3 S1 113.5(4) . . ?
C4 C3 S1 107.2(5) . . ?
C2 C3 S1 101.0(4) . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C3 C4 H4E 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C3 C5 H5D 109.5 . . ?
C3 C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
C3 C5 H5F 109.5 . . ?
H5D C5 H5F 109.5 . . ?
H5E C5 H5F 109.5 . . ?
O4 C6 O3 126.9(6) . . ?
O4 C6 C7 116.9(6) . . ?
O3 C6 C7 116.1(6) . . ?
N2 C7 C6 109.9(5) . . ?
N2 C7 C8 111.4(5) . . ?
C6 C7 C8 111.2(5) . . ?
N2 C7 H7 108.1 . . ?
C6 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C10 C8 C9 112.1(6) . . ?
C10 C8 C7 112.8(5) . . ?
C9 C8 C7 110.7(5) . . ?
C10 C8 S2 110.7(4) . . ?
C9 C8 S2 105.5(4) . . ?
C7 C8 S2 104.5(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 127.3(6) . . ?
O6 C11 C12 117.0(5) . . ?
O5 C11 C12 115.7(6) . . ?
N3 C12 C11 110.3(5) . . ?
N3 C12 C13 110.2(5) . . ?
C11 C12 C13 112.0(5) . . ?
N3 C12 H12 108.1 . . ?
C11 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C15 C13 C14 111.3(6) . . ?
C15 C13 C12 111.8(5) . . ?
C14 C13 C12 113.0(5) . . ?
C15 C13 S3 106.4(4) . . ?
C14 C13 S3 112.2(4) . . ?
C12 C13 S3 101.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 124.6(7) . . ?
O7 C16 C17 117.9(7) . . ?
O8 C16 C17 117.5(7) . . ?
N4 C17 C18 110.7(6) . . ?
N4 C17 C16 110.7(6) . . ?
C18 C17 C16 112.5(6) . . ?
N4 C17 H17 107.5 . . ?
C18 C17 H17 107.5 . . ?
C16 C17 H17 107.5 . . ?
C19 C18 C20 109.7(6) . . ?
C19 C18 C17 113.5(6) . . ?
C20 C18 C17 113.7(6) . . ?
C19 C18 S4 112.2(5) . . ?
C20 C18 S4 105.2(5) . . ?
C17 C18 S4 102.1(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 O3 Co1 128.4(4) . . ?
C6 O4 Co2 133.6(4) . . ?
Co1 O9 H9D 113.9 . . ?
Co1 O9 H9E 112.9 . . ?
H9D O9 H9E 100.8 . . ?
Co1 O10 H10D 109.8 . . ?
Co1 O10 H10E 109.9 . . ?
H10D O10 H10E 104.1 . . ?
Co1 O11 Co2 111.5(2) . . ?
Co1 O11 H11A 109.3 . . ?
Co2 O11 H11A 109.3 . . ?
Co1 O11 H11B 109.3 . . ?
Co2 O11 H11B 109.3 . . ?
H11A O11 H11B 108.0 . . ?
Co1 O12 H12A 109.9 . . ?
Co1 O12 H12B 109.8 . . ?
H12A O12 H12B 104.2 . . ?
Co2 O13 H13A 118.5 . . ?
Co2 O13 H13B 117.4 . . ?
H13A O13 H13B 103.7 . . ?
Co2 O14 H14D 109.4 . . ?
Co2 O14 H14E 109.5 . . ?
H14D O14 H14E 104.5 . . ?

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 N1 C2 C1 -165.1(4) . . . . ?
Pd1 N1 C2 C3 -40.3(7) . . . . ?
O1 C1 C2 N1 31.9(8) . . . . ?
O2 C1 C2 N1 -149.0(6) . . . . ?
O1 C1 C2 C3 -92.0(7) . . . . ?
O2 C1 C2 C3 87.0(8) . . . . ?
N1 C2 C3 C5 -64.7(7) . . . . ?
C1 C2 C3 C5 59.5(7) . . . . ?
N1 C2 C3 C4 170.1(6) . . . . ?
C1 C2 C3 C4 -65.7(7) . . . . ?
N1 C2 C3 S1 56.9(6) . . . . ?
C1 C2 C3 S1 -179.0(5) . . . . ?
Pd1 S1 C3 C5 74.0(5) . . . . ?
Pt1 S1 C3 C5 -55.7(5) . . . . ?
Pd1 S1 C3 C4 -162.7(5) . . . . ?
Pt1 S1 C3 C4 67.5(5) . . . . ?
Pd1 S1 C3 C2 -47.1(4) . . . . ?
Pt1 S1 C3 C2 -176.8(3) . . . . ?
Pd1 N2 C7 C6 -171.4(4) . . . . ?
Pd1 N2 C7 C8 -47.7(6) . . . . ?
O4 C6 C7 N2 -149.7(6) . . . . ?
O3 C6 C7 N2 31.9(8) . . . . ?
O4 C6 C7 C8 86.5(7) . . . . ?
O3 C6 C7 C8 -91.9(7) . . . . ?
N2 C7 C8 C10 -68.7(7) . . . . ?
C6 C7 C8 C10 54.2(7) . . . . ?
N2 C7 C8 C9 164.8(5) . . . . ?
C6 C7 C8 C9 -72.3(7) . . . . ?
N2 C7 C8 S2 51.7(6) . . . . ?
C6 C7 C8 S2 174.6(4) . . . . ?
Pd1 S2 C8 C10 88.8(4) . . . . ?
Pt2 S2 C8 C10 -30.7(5) . . . . ?
Pd1 S2 C8 C9 -149.8(4) . . . . ?
Pt2 S2 C8 C9 90.8(4) . . . . ?
Pd1 S2 C8 C7 -33.0(4) . . . . ?
Pt2 S2 C8 C7 -152.4(4) . . . . ?
Pd2 N3 C12 C11 -164.2(4) . . . . ?
Pd2 N3 C12 C13 -40.0(6) . . . . ?
O6 C11 C12 N3 35.4(7) . . . . ?
O5 C11 C12 N3 -144.8(6) . . . . ?
O6 C11 C12 C13 -87.7(7) . . . . ?
O5 C11 C12 C13 92.1(7) . . . . ?
N3 C12 C13 C15 172.6(5) . . . . ?
C11 C12 C13 C15 -64.3(7) . . . . ?
N3 C12 C13 C14 -61.0(6) . . . . ?
C11 C12 C13 C14 62.2(7) . . . . ?
N3 C12 C13 S3 59.4(5) . . . . ?
C11 C12 C13 S3 -177.4(4) . . . . ?
Pd2 S3 C13 C15 -166.6(4) . . . . ?
Pt1 S3 C13 C15 69.3(5) . . . . ?
Pd2 S3 C13 C14 71.5(4) . . . . ?
Pt1 S3 C13 C14 -52.6(5) . . . . ?
Pd2 S3 C13 C12 -49.5(4) . . . . ?
Pt1 S3 C13 C12 -173.6(3) . . . . ?
Pd2 N4 C17 C18 -42.5(7) . . . . ?
Pd2 N4 C17 C16 -168.1(5) . . . . ?
O7 C16 C17 N4 14.4(12) . . . . ?
O8 C16 C17 N4 -167.0(8) . . . . ?
O7 C16 C17 C18 -110.1(10) . . . . ?
O8 C16 C17 C18 68.5(11) . . . . ?
N4 C17 C18 C19 -63.9(7) . . . . ?
C16 C17 C18 C19 60.6(8) . . . . ?
N4 C17 C18 C20 169.8(6) . . . . ?
C16 C17 C18 C20 -65.7(8) . . . . ?
N4 C17 C18 S4 57.0(6) . . . . ?
C16 C17 C18 S4 -178.4(5) . . . . ?
Pd2 S4 C18 C19 77.1(5) . . . . ?
Pt2 S4 C18 C19 -46.8(5) . . . . ?
Pd2 S4 C18 C20 -163.8(5) . . . . ?
Pt2 S4 C18 C20 72.4(5) . . . . ?
Pd2 S4 C18 C17 -44.8(5) . . . . ?
Pt2 S4 C18 C17 -168.7(4) . . . . ?
O2 C1 O1 Co2 -5.2(11) . . . 3_565 ?
C2 C1 O1 Co2 173.8(4) . . . 3_565 ?
O4 C6 O3 Co1 -28.5(10) . . . . ?
C7 C6 O3 Co1 149.7(4) . . . . ?
O3 C6 O4 Co2 -11.2(10) . . . . ?
C7 C6 O4 Co2 170.6(4) . . . . ?
O6 C11 O5 Co1 -29.0(10) . . . 4 ?
C12 C11 O5 Co1 151.3(4) . . . 4 ?
O5 C11 O6 Co2 -3.8(10) . . . 4 ?
C12 C11 O6 Co2 176.0(4) . . . 4 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1^b H1A^b Br5^b 0.89 2.39 3.226(7) 156.4 . yes
N2^b H2A^b Br5^b 0.89 2.47 3.301(6) 155.0 3_465 yes
N3^b H3B^b Br3 0.89 2.69 3.370(6) 133.9 4_655 yes
N4^b H4A^b Br3 0.89 2.61 3.447(6) 156.3 4_655 yes
N5^b H5C^b Br1 0.89 2.59 3.442(6) 160.0 1_455 yes
N6^b H6B^b Br1 0.89 2.57 3.401(6) 155.0 . yes
N7^b H7A^b Br1 0.89 2.57 3.390(6) 154.0 1_455 yes
N7^b H7C^b Br2 0.89 2.60 3.479(6) 168.0 1_455 yes
N8^b H8B^b Br1 0.89 2.59 3.403(5) 152.0 . yes
O11^b H11A^b O7^b 0.85 1.87 2.671(8) 156.0 2_564 yes
O11^b H11B^b O2^b 0.85 1.75 2.539(7) 154.4 3_465 yes
O13^b H13B^b O9^b 0.87 2.43 3.135(8) 137.7 1_455 yes
O13^b H13B^b O10^b 0.87 2.26 2.857(7) 125.8 1_455 yes
O14^b H14D^b O8^b 0.85 1.77 2.601(8) 165.4 2_564 yes

_refine_diff_density_max         3.094
_refine_diff_density_min         -4.036
_refine_diff_density_rms         0.243




