#------------------------------------------------------------------------------
#$Date: 2021-09-30 02:07:17 +0300 (Thu, 30 Sep 2021) $
#$Revision: 269379 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708459.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708459
loop_
_publ_author_name
'San Esteban, Anna Carissa M.'
'Kuwamura, Naoto'
'Yoshinari, Nobuto'
'Konno, Takumi'
_publ_section_title
;
 A chromotropic PtIIPdIICoII coordination polymer with dual
 electrocatalytic activity for water reduction and oxidation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02587B
_journal_year                    2021
_chemical_absolute_configuration rm
_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
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.25625(5)
_cell_length_b                   21.99085(11)
_cell_length_c                   30.87849(16)
_cell_measurement_reflns_used    34531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.6050
_cell_measurement_theta_min      1.6170
_cell_volume                     6285.40(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'Rapid Auto (Rigaku)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measurement_device_type
'RIGAKU 1/4chi goniometer with PILATUS3 X CdTe 1M'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  Si(311)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4125
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.770
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            84924
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_theta_full        14.340
_diffrn_reflns_theta_max         21.766
_diffrn_reflns_theta_min         1.532
_diffrn_source                   'SPring-8 BL02B1 bending magnet'
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  0.23919
_exptl_absorpt_correction_T_min  0.22701
_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_crystal_colour            orange
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_description       plate
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         3.094
_refine_diff_density_min         -4.036
_refine_diff_density_rms         0.243
_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)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         28795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0394
_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)+(0.0490P)²+22.1830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.735
_reflns_number_gt                27262
_reflns_number_total             28795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02587b2.cif
_cod_data_source_block           2Br
_cod_database_code               7708459
_shelx_shelxl_version_number     2018/1
_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.
;
_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
;
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'
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
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'
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_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_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
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 ?
