# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_li0428
_audit_block_doi                 10.5517/ccdc.csd.cc266mrt
_database_code_depnum_ccdc_archive 'CCDC 2032166'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12966737 2020
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 N2 O8 Pt S4, 2(H12 Mg O6), C3 H6 O'
_chemical_formula_sum            'C13 H38 Mg2 N2 O21 Pt S4'
_chemical_formula_weight         930.40
_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'
Mg Mg 0.0486 0.0363 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.4292(2)
_cell_length_b                   15.3858(3)
_cell_length_c                   26.9006(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4316.51(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66911
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      27.443
_cell_measurement_theta_min      2.094
_shelx_estimated_absorpt_T_max   0.569
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    3.536
_exptl_absorpt_correction_T_max  0.5960
_exptl_absorpt_correction_T_min  0.5277
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2018/12)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.443
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4426
_reflns_number_total             5060
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.150
_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)+(0.0161P)²+15.1458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H7A(0.5) H7B(0.5) H8A(0.5) H8B(0.5) H9A(0.5)
 H9B(0.5) H11A(0.5) H11B(0.5) H12A(0.5) H12B(0.5) H13A(0.5) H13B(0.5) H14A(0.5)
 H14B(0.5) H7C(0.5) H7D(0.5) H7E(0.5) C8A(0.3) H8AA(0.3) H8AB(0.3) H8AC(0.3)
 C8B(0.2) H8BA(0.2) H8BB(0.2) H8BC(0.2)
3.a Rotating group:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B), O10(H10A,
 H10B), O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
3.c Idealised Me refined as rotating group:
 C7(H7C,H7D,H7E), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC)
;
_atom_sites_solution_hydrogens   mixed
_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
Pt1 Pt 0.500000 0.500000 0.500000 0.01960(6) Uani 1 2 d S T P . .
S1 S 0.60183(7) 0.52752(6) 0.42538(3) 0.02264(16) Uani 1 1 d . . . . .
S2 S 0.34355(7) 0.47635(6) 0.44041(3) 0.02282(16) Uani 1 1 d . . . . .
Mg1 Mg 0.97825(13) 0.250000 0.29930(5) 0.0158(3) Uani 1 2 d S T P . .
Mg2 Mg -0.10968(13) 0.750000 0.29937(6) 0.0175(3) Uani 1 2 d S T P . .
O1 O 0.7528(2) 0.47801(14) 0.29302(9) 0.0243(5) Uani 1 1 d . . . . .
O2 O 0.6194(2) 0.37856(13) 0.32361(8) 0.0199(4) Uani 1 1 d . . . . .
O3 O 0.1082(2) 0.52317(16) 0.31679(12) 0.0381(7) Uani 1 1 d . . . . .
O4 O 0.2576(2) 0.62373(14) 0.32651(9) 0.0252(5) Uani 1 1 d . . . . .
O5 O 0.9687(2) 0.38235(14) 0.29283(9) 0.0238(5) Uani 1 1 d . . . . .
H5A H 1.013812 0.408025 0.316730 0.036 Uiso 1 1 d GR . . . .
H5B H 0.889327 0.400748 0.298274 0.036 Uiso 1 1 d GR . . . .
O6 O 0.7801(3) 0.250000 0.29922(11) 0.0176(6) Uani 1 2 d S T P . .
H6A H 0.749630 0.203826 0.315447 0.026 Uiso 0.5 1 d GR . . . .
H6B H 0.749530 0.231955 0.270165 0.026 Uiso 0.5 1 d GR . . . .
O7 O 0.9724(3) 0.250000 0.22130(11) 0.0181(6) Uani 1 2 d S T P . .
H7A H 0.900283 0.226701 0.210996 0.027 Uiso 0.5 1 d GR . . . .
H7B H 1.031922 0.215414 0.209447 0.027 Uiso 0.5 1 d GR . . . .
O8 O 1.1749(3) 0.250000 0.29993(13) 0.0255(7) Uani 1 2 d S T P . .
H8A H 1.204411 0.211021 0.278782 0.038 Uiso 0.5 1 d GR . . . .
H8B H 1.203541 0.232058 0.328913 0.038 Uiso 0.5 1 d GR . . . .
O9 O 0.9768(4) 0.250000 0.37575(13) 0.0402(9) Uani 1 2 d S T P . .
H9A H 0.915195 0.284907 0.387299 0.060 Uiso 0.5 1 d GR . . . .
H9B H 1.048503 0.273832 0.387969 0.060 Uiso 0.5 1 d GR . . . .
O10 O -0.0953(2) 0.61866(14) 0.29467(9) 0.0269(5) Uani 1 1 d . . . . .
H10A H -0.163847 0.594386 0.307462 0.040 Uiso 1 1 d GR . . . .
H10B H -0.032555 0.600561 0.313743 0.040 Uiso 1 1 d GR . . . .
O11 O 0.0885(3) 0.750000 0.30758(12) 0.0206(6) Uani 1 2 d S T P . .
H11A H 0.116665 0.696569 0.312535 0.031 Uiso 0.5 1 d GR . . . .
H11B H 0.110143 0.777761 0.334983 0.031 Uiso 0.5 1 d GR . . . .
O12 O -0.1459(4) 0.750000 0.37523(14) 0.0418(10) Uani 1 2 d S T P . .
H12A H -0.100983 0.706907 0.392655 0.063 Uiso 0.5 1 d GR . . . .
H12B H -0.229488 0.732684 0.383246 0.063 Uiso 0.5 1 d GR . . . .
O13 O -0.3074(3) 0.750000 0.29125(13) 0.0245(7) Uani 1 2 d S T P . .
H13A H -0.330415 0.785195 0.266759 0.037 Uiso 0.5 1 d GR . . . .
H13B H -0.344416 0.773075 0.317789 0.037 Uiso 0.5 1 d GR . . . .
O14 O -0.0965(3) 0.750000 0.22126(11) 0.0203(6) Uani 1 2 d S T P . .
H14A H -0.020894 0.769284 0.212021 0.030 Uiso 0.5 1 d GR . . . .
H14B H -0.150523 0.787944 0.208630 0.030 Uiso 0.5 1 d GR . . . .
O15 O -0.4112(4) 0.750000 0.38629(13) 0.0383(9) Uani 1 2 d S T P B .
N1 N 0.4416(2) 0.50055(16) 0.34863(9) 0.0166(5) Uani 1 1 d . . . . .
C1 C 0.6480(3) 0.45456(19) 0.31090(10) 0.0166(6) Uani 1 1 d . . . . .
C2 C 0.5466(3) 0.5254(2) 0.31611(11) 0.0181(6) Uani 1 1 d . . . . .
H2A H 0.587478 0.578650 0.329375 0.022 Uiso 1 1 calc R . . . .
H2B H 0.511768 0.539333 0.282802 0.022 Uiso 1 1 calc R . . . .
C3 C 0.2211(3) 0.5468(2) 0.32376(12) 0.0199(6) Uani 1 1 d . . . . .
C4 C 0.3192(3) 0.4734(2) 0.32799(11) 0.0175(6) Uani 1 1 d . . . . .
H4A H 0.282985 0.426858 0.349211 0.021 Uiso 1 1 calc R . . . .
H4B H 0.333902 0.448447 0.294537 0.021 Uiso 1 1 calc R . . . .
C5 C 0.4586(3) 0.50110(19) 0.39703(11) 0.0189(6) Uani 1 1 d . . . . .
C6 C -0.4732(8) 0.750000 0.4233(3) 0.0534(17) Uani 1 2 d S T P . .
C7 C -0.4044(9) 0.750000 0.4745(3) 0.069(2) Uani 1 2 d S T P B .
H7C H -0.419754 0.805548 0.491343 0.103 Uiso 0.5 1 calc GR . . A -1
H7D H -0.312018 0.741987 0.469596 0.103 Uiso 0.5 1 calc GR . . A -1
H7E H -0.437915 0.702465 0.495009 0.103 Uiso 0.5 1 calc GR . . A -1
C8A C -0.6140(11) 0.750000 0.4256(4) 0.038(2) Uani 0.6 2 d S T P B 1
H8AA H -0.648971 0.761751 0.392429 0.057 Uiso 0.3 1 calc GR . . B 1
H8AB H -0.642814 0.795126 0.448723 0.057 Uiso 0.3 1 calc GR . . B 1
H8AC H -0.644086 0.693123 0.437093 0.057 Uiso 0.3 1 calc GR . . B 1
C8B C -0.6278(18) 0.6998(11) 0.4251(8) 0.035(5) Uani 0.2 1 d . . . B 2
H8BA H -0.671894 0.709494 0.393450 0.053 Uiso 0.2 1 calc GR . . B 2
H8BB H -0.678267 0.725259 0.452202 0.053 Uiso 0.2 1 calc GR . . B 2
H8BC H -0.617852 0.637280 0.430790 0.053 Uiso 0.2 1 calc GR . . 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
Pt1 S1 2.3101(8) . ?
Pt1 S1 2.3101(8) 5_666 ?
Pt1 S2 2.3162(8) . ?
Pt1 S2 2.3162(8) 5_666 ?
S1 C5 1.726(3) . ?
S2 C5 1.716(3) . ?
Mg1 O5 2.046(2) 7_565 ?
Mg1 O5 2.046(2) . ?
Mg1 O6 2.067(3) . ?
Mg1 O7 2.099(3) . ?
Mg1 O8 2.051(3) . ?
Mg1 O9 2.057(4) . ?
Mg2 O10 2.030(2) 7_575 ?
Mg2 O10 2.030(2) . ?
Mg2 O11 2.078(3) . ?
Mg2 O12 2.075(4) . ?
Mg2 O13 2.073(3) . ?
Mg2 O14 2.106(3) . ?
O1 C1 1.248(4) . ?
O2 C1 1.254(4) . ?
O3 C3 1.247(4) . ?
O4 C3 1.245(4) . ?
O15 C6 1.186(8) . ?
N1 C2 1.453(4) . ?
N1 C4 1.454(4) . ?
N1 C5 1.314(4) . ?
C1 C2 1.525(4) . ?
C3 C4 1.528(4) . ?
C6 C7 1.556(10) . ?
C6 C8A 1.469(13) . ?
C6 C8B 1.79(2) . ?
C6 C8B 1.79(2) 7_575 ?

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 Pt1 S1 180.0 . 5_666 ?
S1 Pt1 S2 75.60(3) . . ?
S1 Pt1 S2 104.41(3) . 5_666 ?
S1 Pt1 S2 104.41(3) 5_666 . ?
S1 Pt1 S2 75.59(3) 5_666 5_666 ?
S2 Pt1 S2 180.0 . 5_666 ?
C5 S1 Pt1 86.72(11) . . ?
C5 S2 Pt1 86.75(11) . . ?
O5 Mg1 O5 168.76(15) 7_565 . ?
O5 Mg1 O6 87.22(7) 7_565 . ?
O5 Mg1 O6 87.22(7) . . ?
O5 Mg1 O7 85.04(8) 7_565 . ?
O5 Mg1 O7 85.04(8) . . ?
O5 Mg1 O8 92.82(7) 7_565 . ?
O5 Mg1 O8 92.82(7) . . ?
O5 Mg1 O9 94.86(8) 7_565 . ?
O5 Mg1 O9 94.86(8) . . ?
O6 Mg1 O7 88.27(13) . . ?
O8 Mg1 O6 179.58(15) . . ?
O8 Mg1 O7 92.14(14) . . ?
O8 Mg1 O9 89.93(16) . . ?
O9 Mg1 O6 89.65(16) . . ?
O9 Mg1 O7 177.92(16) . . ?
O10 Mg2 O10 168.92(16) . 7_575 ?
O10 Mg2 O11 86.17(8) 7_575 . ?
O10 Mg2 O11 86.17(8) . . ?
O10 Mg2 O12 94.28(8) . . ?
O10 Mg2 O12 94.28(8) 7_575 . ?
O10 Mg2 O13 93.83(8) 7_575 . ?
O10 Mg2 O13 93.83(8) . . ?
O10 Mg2 O14 86.16(8) . . ?
O10 Mg2 O14 86.16(8) 7_575 . ?
O11 Mg2 O14 92.36(14) . . ?
O12 Mg2 O11 94.38(16) . . ?
O12 Mg2 O14 173.26(16) . . ?
O13 Mg2 O11 179.95(16) . . ?
O13 Mg2 O12 85.57(16) . . ?
O13 Mg2 O14 87.70(14) . . ?
C2 N1 C4 120.5(2) . . ?
C5 N1 C2 119.6(3) . . ?
C5 N1 C4 119.9(3) . . ?
O1 C1 O2 125.7(3) . . ?
O1 C1 C2 115.9(3) . . ?
O2 C1 C2 118.5(3) . . ?
N1 C2 C1 112.9(2) . . ?
O3 C3 C4 115.3(3) . . ?
O4 C3 O3 125.1(3) . . ?
O4 C3 C4 119.6(3) . . ?
N1 C4 C3 113.8(2) . . ?
S2 C5 S1 110.91(17) . . ?
N1 C5 S1 123.8(2) . . ?
N1 C5 S2 125.3(2) . . ?
O15 C6 C7 119.4(7) . . ?
O15 C6 C8A 125.5(8) . . ?
O15 C6 C8B 121.0(8) . . ?
O15 C6 C8B 121.0(8) . 7_575 ?
C7 C6 C8B 113.0(9) . 7_575 ?
C7 C6 C8B 113.0(9) . . ?
C8A C6 C7 115.1(8) . . ?
C8A C6 C8B 25.6(5) . 7_575 ?

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
O5 H5A O3 0.89 2.03 2.688(3) 130.2 1_655 yes
O5 H5B O1 0.89 1.86 2.691(3) 154.9 . yes
O6 H6A O2 0.89 1.87 2.674(3) 148.8 7_565 yes
O6 H6B O8 0.89 2.06 2.884(4) 154.0 4_455 yes
O7 H7A O8 0.88 2.40 3.155(4) 144.9 4_455 yes
O7 H7B O2 0.88 1.93 2.779(3) 163.2 4 yes
O8 H8A O6 0.88 2.32 2.884(4) 121.8 4 yes
O10 H10A O1 0.88 2.03 2.682(3) 130.6 1_455 yes
O10 H10B O3 0.88 1.89 2.649(3) 143.5 . yes
O11 H11A O4 0.88 1.89 2.673(3) 147.4 . yes
O11 H11B O4 0.88 2.17 2.673(3) 115.6 7_575 yes
O12 H12B O15 0.94 1.92 2.783(6) 153.0 . yes
O13 H13A O11 0.89 2.24 2.872(5) 128.3 4_465 yes
O13 H13B O15 0.89 2.00 2.777(5) 145.3 . yes
O14 H14A O13 0.88 2.25 3.034(4) 148.8 4_565 yes
O14 H14B O4 0.88 1.91 2.782(3) 169.5 4_465 yes

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.039 -0.367 0.500 646.1 186.5 ?
2 -0.003 -0.477 0.000 646.1 186.5 ?

_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_li0449
_audit_block_doi                 10.5517/ccdc.csd.cc266mxz
_database_code_depnum_ccdc_archive 'CCDC 2032171'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12966737 2020
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H24 N2 Ni2 O16 Pt S4, 4(H2 O)'
_chemical_formula_sum            'C10 H32 N2 Ni2 O20 Pt S4'
_chemical_formula_weight         941.12
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2643(3)
_cell_length_b                   13.6027(7)
_cell_length_c                   14.2439(6)
_cell_angle_alpha                117.142(3)
_cell_angle_beta                 92.957(4)
_cell_angle_gamma                99.353(4)
_cell_volume                     1054.74(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11143
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      26.997
_cell_measurement_theta_min      2.869
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    4.446
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_correction_T_min  0.2950
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'X-Area, X-Red and X-Shape (STOE & Cie, 2018/12)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale green'
_exptl_crystal_colour_modifier   pale
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.869
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4129
_reflns_number_total             4585
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.044
_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)+(0.0372P)²+1.5085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Rotating group:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_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
Pt1 Pt 0.500000 0.500000 0.000000 0.03047(7) Uani 1 2 d S T P . .
Ni1 Ni 1.000000 0.500000 0.500000 0.01631(11) Uani 1 2 d S T P . .
Ni2 Ni 0.000000 1.000000 0.500000 0.01892(12) Uani 1 2 d S T P . .
S1 S 0.68458(13) 0.57262(9) 0.17003(7) 0.0332(2) Uani 1 1 d . . . . .
S2 S 0.23947(13) 0.56329(9) 0.11095(7) 0.0325(2) Uani 1 1 d . . . . .
O1 O 0.8192(3) 0.60352(18) 0.47720(18) 0.0204(4) Uani 1 1 d . . . . .
O2 O 0.5362(4) 0.48068(18) 0.35546(19) 0.0223(5) Uani 1 1 d . . . . .
O3 O 0.0781(4) 0.8456(2) 0.4400(2) 0.0352(6) Uani 1 1 d . . . . .
O4 O 0.3504(4) 0.8549(2) 0.3479(2) 0.0262(5) Uani 1 1 d . . . . .
O5 O 0.7229(3) 0.37250(19) 0.44156(18) 0.0209(4) Uani 1 1 d . . . . .
H5A H 0.753935 0.307271 0.402571 0.031 Uiso 1 1 d GR . . . .
H5B H 0.638406 0.380031 0.396499 0.031 Uiso 1 1 d GR . . . .
O6 O 1.0880(4) 0.4462(2) 0.35031(18) 0.0235(5) Uani 1 1 d . . . . .
H6A H 1.032214 0.373227 0.309222 0.035 Uiso 1 1 d GR . . . .
H6B H 1.230402 0.450962 0.352424 0.035 Uiso 1 1 d GR . . . .
O7 O 0.2426(4) 1.05612(19) 0.43404(19) 0.0234(5) Uani 1 1 d . . . . .
H7A H 0.191434 1.084601 0.394105 0.035 Uiso 1 1 d GR . . . .
H7B H 0.294606 0.999346 0.385248 0.035 Uiso 1 1 d GR . . . .
O8 O -0.2222(4) 0.9487(3) 0.3652(2) 0.0383(6) Uani 1 1 d . . . . .
H8A H -0.342889 0.908350 0.368550 0.057 Uiso 1 1 d GR . . . .
H8B H -0.167342 0.899096 0.314647 0.057 Uiso 1 1 d GR . . . .
O9 O 0.7117(5) 0.1434(2) 0.3406(3) 0.0431(7) Uani 1 1 d . . . . .
H9A H 0.618858 0.095838 0.285888 0.065 Uiso 1 1 d G . . . .
H9B H 0.717045 0.111065 0.378818 0.065 Uiso 1 1 d G . . . .
O10 O 1.1593(5) 0.1888(2) 0.3385(2) 0.0401(7) Uani 1 1 d . . . . .
H10A H 1.022547 0.161411 0.318091 0.060 Uiso 1 1 d G . . . .
H10B H 1.169572 0.255285 0.389583 0.060 Uiso 1 1 d G . . . .
N1 N 0.4174(4) 0.6479(2) 0.3166(2) 0.0160(5) Uani 1 1 d . . . . .
C1 C 0.6530(5) 0.5774(3) 0.4101(2) 0.0168(6) Uani 1 1 d . . . . .
C2 C 0.6010(5) 0.6772(2) 0.3987(2) 0.0164(6) Uani 1 1 d . . . . .
H2A H 0.568423 0.732999 0.467980 0.020 Uiso 1 1 calc R . . . .
H2B H 0.732512 0.713935 0.381941 0.020 Uiso 1 1 calc R . . . .
C3 C 0.2194(5) 0.8056(3) 0.3832(3) 0.0190(6) Uani 1 1 d . . . . .
C4 C 0.2138(5) 0.6824(3) 0.3519(2) 0.0174(6) Uani 1 1 d . . . . .
H4A H 0.186147 0.669695 0.413675 0.021 Uiso 1 1 calc R . . . .
H4B H 0.091209 0.634486 0.293686 0.021 Uiso 1 1 calc R . . . .
C5 C 0.4421(5) 0.6023(3) 0.2160(3) 0.0232(7) 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
Pt1 S1 2.3099(9) 2_665 ?
Pt1 S1 2.3099(9) . ?
Pt1 S2 2.3203(8) . ?
Pt1 S2 2.3203(8) 2_665 ?
Ni1 O1 2.066(2) 2_766 ?
Ni1 O1 2.066(2) . ?
Ni1 O5 2.066(2) 2_766 ?
Ni1 O5 2.066(2) . ?
Ni1 O6 2.053(2) 2_766 ?
Ni1 O6 2.053(2) . ?
Ni2 O3 2.030(2) . ?
Ni2 O3 2.030(2) 2_576 ?
Ni2 O7 2.049(2) . ?
Ni2 O7 2.049(2) 2_576 ?
Ni2 O8 2.073(3) 2_576 ?
Ni2 O8 2.073(3) . ?
S1 C5 1.721(3) . ?
S2 C5 1.730(3) . ?
O1 C1 1.261(4) . ?
O2 C1 1.252(4) . ?
O3 C3 1.251(4) . ?
O4 C3 1.244(4) . ?
O5 H5A 0.8666 . ?
O5 H5B 0.8634 . ?
O6 H6A 0.8864 . ?
O6 H6B 0.8820 . ?
O7 H7A 0.8940 . ?
O7 H7B 0.8948 . ?
O8 H8A 0.8764 . ?
O8 H8B 0.8657 . ?
O9 H9A 0.8570 . ?
O9 H9B 0.8443 . ?
O10 H10A 0.8539 . ?
O10 H10B 0.8527 . ?
N1 C2 1.461(4) . ?
N1 C4 1.464(3) . ?
N1 C5 1.306(4) . ?
C1 C2 1.521(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.518(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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 Pt1 S1 180.0 2_665 . ?
S1 Pt1 S2 104.45(3) 2_665 . ?
S1 Pt1 S2 75.55(3) 2_665 2_665 ?
S1 Pt1 S2 104.45(3) . 2_665 ?
S1 Pt1 S2 75.55(3) . . ?
S2 Pt1 S2 180.0 2_665 . ?
O1 Ni1 O1 180.00(13) . 2_766 ?
O5 Ni1 O1 90.96(9) . 2_766 ?
O5 Ni1 O1 89.04(9) . . ?
O5 Ni1 O1 89.04(9) 2_766 2_766 ?
O5 Ni1 O1 90.96(9) 2_766 . ?
O5 Ni1 O5 180.0 . 2_766 ?
O6 Ni1 O1 88.96(9) . 2_766 ?
O6 Ni1 O1 91.04(9) 2_766 2_766 ?
O6 Ni1 O1 88.96(9) 2_766 . ?
O6 Ni1 O1 91.04(9) . . ?
O6 Ni1 O5 88.71(9) 2_766 . ?
O6 Ni1 O5 88.71(9) . 2_766 ?
O6 Ni1 O5 91.29(9) . . ?
O6 Ni1 O5 91.29(9) 2_766 2_766 ?
O6 Ni1 O6 180.0 . 2_766 ?
O3 Ni2 O3 180.0 . 2_576 ?
O3 Ni2 O7 88.46(9) . 2_576 ?
O3 Ni2 O7 91.54(9) . . ?
O3 Ni2 O7 88.46(9) 2_576 . ?
O3 Ni2 O7 91.54(9) 2_576 2_576 ?
O3 Ni2 O8 88.37(13) . 2_576 ?
O3 Ni2 O8 91.63(13) . . ?
O3 Ni2 O8 88.37(13) 2_576 . ?
O3 Ni2 O8 91.63(13) 2_576 2_576 ?
O7 Ni2 O7 180.0 . 2_576 ?
O7 Ni2 O8 90.62(10) 2_576 2_576 ?
O7 Ni2 O8 90.62(10) . . ?
O7 Ni2 O8 89.38(10) 2_576 . ?
O7 Ni2 O8 89.38(10) . 2_576 ?
O8 Ni2 O8 180.0 2_576 . ?
C5 S1 Pt1 87.20(11) . . ?
C5 S2 Pt1 86.65(11) . . ?
C1 O1 Ni1 129.3(2) . . ?
C3 O3 Ni2 131.6(2) . . ?
Ni1 O5 H5A 111.3 . . ?
Ni1 O5 H5B 109.9 . . ?
H5A O5 H5B 102.3 . . ?
Ni1 O6 H6A 110.8 . . ?
Ni1 O6 H6B 111.1 . . ?
H6A O6 H6B 103.9 . . ?
Ni2 O7 H7A 111.8 . . ?
Ni2 O7 H7B 112.1 . . ?
H7A O7 H7B 100.7 . . ?
Ni2 O8 H8A 109.1 . . ?
Ni2 O8 H8B 103.6 . . ?
H8A O8 H8B 103.0 . . ?
H9A O9 H9B 104.0 . . ?
H10A O10 H10B 105.7 . . ?
C2 N1 C4 117.6(2) . . ?
C5 N1 C2 120.6(2) . . ?
C5 N1 C4 121.4(3) . . ?
O1 C1 C2 113.5(3) . . ?
O2 C1 O1 126.1(3) . . ?
O2 C1 C2 120.4(3) . . ?
N1 C2 C1 114.5(2) . . ?
N1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
O3 C3 C4 113.9(3) . . ?
O4 C3 O3 126.5(3) . . ?
O4 C3 C4 119.6(3) . . ?
N1 C4 C3 112.7(2) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
S1 C5 S2 110.58(18) . . ?
N1 C5 S1 124.0(2) . . ?
N1 C5 S2 125.5(2) . . ?

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
O5 H5A O9 0.87 1.95 2.760(4) 154.7 . yes
O5 H5B O2 0.86 1.90 2.664(3) 147.0 . yes
O6 H6B O2 0.88 1.89 2.762(3) 171.7 1_655 yes
O7 H7A O10 0.89 1.94 2.803(4) 160.7 1_465 yes
O7 H7B O4 0.89 1.89 2.660(3) 143.7 . yes
O8 H8A O4 0.88 1.90 2.719(3) 155.4 1_455 yes
O9 H9B O3 0.84 2.58 3.257(5) 137.5 2_666 yes
O10 H10A O9 0.85 1.98 2.776(5) 153.9 . yes
O10 H10B O1 0.85 1.98 2.822(4) 170.3 2_766 yes

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.524 0.000 0.000 414.5 115.8 ?

_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_li0467
_audit_block_doi                 10.5517/ccdc.csd.cc266my0
_database_code_depnum_ccdc_archive 'CCDC 2032172'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12966737 2020
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H16 Cd2 N2 O12 Pt S4'
_chemical_formula_sum            'C10 H16 Cd2 N2 O12 Pt S4'
_chemical_formula_weight         904.38
_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'
Cd Cd -0.8075 1.2024 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7533(3)
_cell_length_b                   7.4688(4)
_cell_length_c                   11.3350(5)
_cell_angle_alpha                103.510(4)
_cell_angle_beta                 97.371(4)
_cell_angle_gamma                103.462(4)
_cell_volume                     530.45(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8716
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      29.168
_cell_measurement_theta_min      2.915
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.203
_exptl_absorpt_coefficient_mu    9.019
_exptl_absorpt_correction_T_max  0.5529
_exptl_absorpt_correction_T_min  0.2199
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2018/12)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.168
_diffrn_reflns_theta_min         2.915
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2810
_reflns_number_total             2852
_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       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0167
_refine_ls_restrained_S_all      1.103
_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)+(0.0199P)²+0.4109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.84 with sigma of 0.02
 O6-H6A = O6-H6B
 0.84 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_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
Pt1 Pt 0.500000 1.000000 0.000000 0.01207(5) Uani 1 2 d S T P . .
Cd1 Cd 0.20393(2) 0.87281(2) 0.43441(2) 0.01267(6) Uani 1 1 d . . . . .
S1 S 0.68720(9) 0.89396(9) 0.14198(6) 0.01448(12) Uani 1 1 d . . . . .
S2 S 0.27460(9) 0.71955(9) 0.01015(6) 0.01498(12) Uani 1 1 d . . . . .
O1 O 0.5410(3) 0.8502(3) 0.41279(17) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.8591(3) 0.8290(3) 0.45010(17) 0.0173(4) Uani 1 1 d . . . . .
O3 O 0.1032(3) 0.6007(3) 0.28299(19) 0.0204(4) Uani 1 1 d . . . . .
O4 O 0.0401(3) 0.2904(3) 0.2737(2) 0.0227(4) Uani 1 1 d . . . . .
O5 O 0.2410(3) 1.0246(3) 0.28354(19) 0.0208(4) Uani 1 1 d D . . . .
O6 O 0.2657(3) 0.7492(3) 0.59608(19) 0.0196(4) Uani 1 1 d D . . . .
N1 N 0.4570(3) 0.5766(3) 0.18127(19) 0.0122(4) Uani 1 1 d . . . . .
C1 C 0.6779(4) 0.7691(3) 0.3865(2) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.6315(4) 0.5927(4) 0.2776(2) 0.0144(5) Uani 1 1 d . . . . .
H2A H 0.756853 0.595114 0.240593 0.017 Uiso 1 1 calc R . . . .
H2B H 0.601512 0.477507 0.308329 0.017 Uiso 1 1 calc R . . . .
C3 C 0.1305(4) 0.4377(4) 0.2475(2) 0.0137(4) Uani 1 1 d . . . . .
C4 C 0.2750(4) 0.4122(3) 0.1551(2) 0.0137(4) Uani 1 1 d . . . . .
H4A H 0.321712 0.296491 0.156755 0.016 Uiso 1 1 calc R . . . .
H4B H 0.196624 0.391665 0.070854 0.016 Uiso 1 1 calc R . . . .
C5 C 0.4693(4) 0.7071(3) 0.1201(2) 0.0131(4) Uani 1 1 d . . . . .
H5A H 0.164(6) 1.095(5) 0.273(4) 0.040(12) Uiso 1 1 d D . . . .
H6A H 0.171(5) 0.718(6) 0.633(3) 0.031(10) Uiso 1 1 d D . . . .
H6B H 0.360(5) 0.838(4) 0.645(3) 0.029(10) Uiso 1 1 d D . . . .
H5B H 0.219(7) 0.955(6) 0.213(2) 0.050(14) Uiso 1 1 d 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
Pt1 S1 2.3141(6) . ?
Pt1 S1 2.3142(6) 2_675 ?
Pt1 S2 2.3218(6) . ?
Pt1 S2 2.3218(6) 2_675 ?
Cd1 O1 2.4797(19) 2_676 ?
Cd1 O1 2.3607(18) . ?
Cd1 O2 2.4650(19) 2_676 ?
Cd1 O2 2.3111(18) 1_455 ?
Cd1 O3 2.228(2) . ?
Cd1 O5 2.2708(19) . ?
Cd1 O6 2.2714(19) . ?
S1 C5 1.721(2) . ?
S2 C5 1.727(2) . ?
O1 C1 1.248(3) . ?
O2 C1 1.259(3) . ?
O3 C3 1.254(3) . ?
O4 C3 1.248(3) . ?
N1 C2 1.462(3) . ?
N1 C4 1.463(3) . ?
N1 C5 1.315(3) . ?
C1 C2 1.518(3) . ?
C3 C4 1.530(3) . ?

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 Pt1 S1 180.00(2) . 2_675 ?
S1 Pt1 S2 104.66(2) 2_675 . ?
S1 Pt1 S2 104.66(2) . 2_675 ?
S1 Pt1 S2 75.34(2) 2_675 2_675 ?
S1 Pt1 S2 75.34(2) . . ?
S2 Pt1 S2 180.0 2_675 . ?
O1 Cd1 O1 71.54(7) . 2_676 ?
O1 Cd1 O2 121.95(6) . 2_676 ?
O2 Cd1 O1 52.45(6) 2_676 2_676 ?
O2 Cd1 O1 168.41(7) 1_455 . ?
O2 Cd1 O1 117.01(6) 1_455 2_676 ?
O2 Cd1 O2 68.60(8) 1_455 2_676 ?
O3 Cd1 O1 155.40(7) . 2_676 ?
O3 Cd1 O1 83.87(7) . . ?
O3 Cd1 O2 87.27(7) . 1_455 ?
O3 Cd1 O2 150.84(6) . 2_676 ?
O3 Cd1 O5 86.52(8) . . ?
O3 Cd1 O6 98.52(8) . . ?
O5 Cd1 O1 82.38(7) . . ?
O5 Cd1 O1 90.71(7) . 2_676 ?
O5 Cd1 O2 104.56(7) . 1_455 ?
O5 Cd1 O2 84.16(7) . 2_676 ?
O5 Cd1 O6 163.86(8) . . ?
O6 Cd1 O1 78.31(7) . 2_676 ?
O6 Cd1 O1 82.93(7) . . ?
O6 Cd1 O2 91.05(7) . 1_455 ?
O6 Cd1 O2 98.05(7) . 2_676 ?
C5 S1 Pt1 87.26(8) . . ?
C5 S2 Pt1 86.88(8) . . ?
Cd1 O1 Cd1 108.46(7) . 2_676 ?
C1 O1 Cd1 156.76(17) . . ?
C1 O1 Cd1 92.39(15) . 2_676 ?
Cd1 O2 Cd1 111.40(7) 1_655 2_676 ?
C1 O2 Cd1 142.47(16) . 1_655 ?
C1 O2 Cd1 92.82(15) . 2_676 ?
C3 O3 Cd1 143.96(18) . . ?
C2 N1 C4 118.17(19) . . ?
C5 N1 C2 119.5(2) . . ?
C5 N1 C4 122.3(2) . . ?
O1 C1 O2 121.3(2) . . ?
O1 C1 C2 121.2(2) . . ?
O2 C1 C2 117.5(2) . . ?
N1 C2 C1 114.0(2) . . ?
O3 C3 C4 117.2(2) . . ?
O4 C3 O3 126.2(2) . . ?
O4 C3 C4 116.4(2) . . ?
N1 C4 C3 112.9(2) . . ?
S1 C5 S2 110.48(13) . . ?
N1 C5 S1 123.46(18) . . ?
N1 C5 S2 126.06(18) . . ?

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
O5 H5A O4 0.838(19) 1.84(2) 2.667(3) 168(4) 1_565 yes
O6 H6A O4 0.831(19) 1.87(2) 2.689(3) 167(4) 2_566 yes
O6 H6B S1 0.832(19) 2.86(4) 3.419(2) 126(3) 2_676 yes
O5 H5B S2 0.824(19) 2.67(2) 3.459(2) 160(4) . yes

_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_li0440
_audit_block_doi                 10.5517/ccdc.csd.cc266mtw
_database_code_depnum_ccdc_archive 'CCDC 2032168'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12966737 2020
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H24 Mn2 N2 O16 Pt S4, H2 O'
_chemical_formula_sum            'C10 H26 Mn2 N2 O17 Pt S4'
_chemical_formula_weight         879.54
_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'
Mn Mn 0.3368 0.7283 '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           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                   25.8063(6)
_cell_length_b                   10.7668(2)
_cell_length_c                   23.2567(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.720(2)
_cell_angle_gamma                90
_cell_volume                     6461.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36799
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.050
_shelx_estimated_absorpt_T_max   0.396
_shelx_estimated_absorpt_T_min   0.227
_exptl_absorpt_coefficient_mu    5.409
_exptl_absorpt_correction_T_max  0.3311
_exptl_absorpt_correction_T_min  0.1496
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'X-Area, X-Red and X-Shape (STOE & Cie, 2018/12)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36799
_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         27.000
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6661
_reflns_number_total             7050
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_computing_molecular_graphics    ?
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -1.897
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.030
_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)+(0.0198P)²+47.7422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O17(H17A,H17B)
2.b Rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B),
 O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C7(H7A,H7B), C9(H9C,H9D)
;
_atom_sites_solution_hydrogens   mixed
_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
Pt1 Pt 0.46916(2) 0.89593(2) 0.62097(2) 0.02172(5) Uani 1 1 d . . . . .
Mn1 Mn 0.30991(2) 0.43579(5) 0.53753(2) 0.01772(11) Uani 1 1 d . . . . .
Mn2 Mn 0.29832(2) 0.51091(5) 0.75510(2) 0.01694(11) Uani 1 1 d . . . . .
S1 S 0.40020(4) 0.80635(10) 0.66811(4) 0.02345(19) Uani 1 1 d . . . . .
S2 S 0.39848(4) 0.93049(10) 0.56076(4) 0.0244(2) Uani 1 1 d . . . . .
S3 S 0.54019(4) 0.85705(10) 0.68031(4) 0.0253(2) Uani 1 1 d . . . . .
S4 S 0.53827(4) 0.98616(10) 0.57403(4) 0.0263(2) Uani 1 1 d . . . . .
O1 O 0.29150(11) 0.6016(2) 0.58157(11) 0.0223(6) Uani 1 1 d . . . . .
O2 O 0.26791(11) 0.5537(2) 0.67104(11) 0.0220(5) Uani 1 1 d . . . . .
O3 O 0.26204(10) 1.0713(2) 0.51002(11) 0.0211(5) Uani 1 1 d . . . . .
O4 O 0.28372(12) 1.0817(2) 0.60253(11) 0.0264(6) Uani 1 1 d . . . . .
O5 O 0.64925(11) 0.6923(2) 0.62857(11) 0.0219(5) Uani 1 1 d . . . . .
O6 O 0.69019(10) 0.6993(2) 0.71394(10) 0.0191(5) Uani 1 1 d . . . . .
O7 O 0.62818(12) 1.2061(3) 0.64101(12) 0.0272(6) Uani 1 1 d . . . . .
O8 O 0.66733(13) 1.2245(3) 0.55764(12) 0.0328(7) Uani 1 1 d . . . . .
O9 O 0.38304(11) 0.4314(3) 0.59116(13) 0.0321(7) Uani 1 1 d . . . . .
H9A H 0.376826 0.402982 0.627263 0.048 Uiso 1 1 d GR . . . .
H9B H 0.395291 0.509079 0.597912 0.048 Uiso 1 1 d GR . . . .
O10 O 0.27209(11) 0.3256(2) 0.60153(11) 0.0226(5) Uani 1 1 d . . . . .
H10A H 0.279033 0.245097 0.596572 0.034 Uiso 1 1 d GR . . . .
H10B H 0.237694 0.329349 0.597284 0.034 Uiso 1 1 d GR . . . .
O11 O 0.35123(11) 0.5365(3) 0.47147(12) 0.0274(6) Uani 1 1 d . . . . .
H11A H 0.384644 0.523444 0.475362 0.041 Uiso 1 1 d GR . . . .
H11B H 0.347790 0.616826 0.476596 0.041 Uiso 1 1 d GR . . . .
O12 O 0.33128(11) 0.2639(2) 0.49011(11) 0.0220(5) Uani 1 1 d . . . . .
H12A H 0.365963 0.246361 0.493831 0.033 Uiso 1 1 d GR . . . .
H12B H 0.327454 0.273152 0.451160 0.033 Uiso 1 1 d GR . . . .
O13 O 0.28577(10) 0.3175(2) 0.72761(11) 0.0203(5) Uani 1 1 d . . . . .
H13A H 0.315296 0.274933 0.730089 0.030 Uiso 1 1 d GR . . . .
H13B H 0.277593 0.313992 0.690302 0.030 Uiso 1 1 d GR . . . .
O14 O 0.37285(12) 0.4870(3) 0.71519(14) 0.0332(7) Uani 1 1 d . . . . .
H14A H 0.399147 0.500148 0.740447 0.050 Uiso 1 1 d GR . . . .
H14B H 0.378239 0.545686 0.688240 0.050 Uiso 1 1 d GR . . . .
O15 O 0.22040(10) 0.5118(2) 0.78859(11) 0.0192(5) Uani 1 1 d . . . . .
H15A H 0.199145 0.561890 0.767677 0.029 Uiso 1 1 d GR . . . .
H15B H 0.219375 0.547017 0.824086 0.029 Uiso 1 1 d GR . . . .
O16 O 0.32917(11) 0.4449(2) 0.83687(11) 0.0245(6) Uani 1 1 d . . . . .
H16A H 0.304057 0.439878 0.862619 0.037 Uiso 1 1 d GR . . . .
H16B H 0.350908 0.500444 0.852128 0.037 Uiso 1 1 d GR . . . .
O17 O 0.36211(11) 0.1495(3) 0.74783(12) 0.0269(6) Uani 1 1 d . . . . .
H17A H 0.392433 0.154193 0.732178 0.040 Uiso 1 1 d G . . . .
H17B H 0.368229 0.157953 0.784522 0.040 Uiso 1 1 d G . . . .
N1 N 0.31168(11) 0.8384(3) 0.60691(12) 0.0144(6) Uani 1 1 d . . . . .
N2 N 0.62733(11) 0.9466(3) 0.63277(12) 0.0161(6) Uani 1 1 d . . . . .
C1 C 0.28186(13) 0.6285(3) 0.63234(15) 0.0159(7) Uani 1 1 d . . . . .
C2 C 0.28469(13) 0.7643(3) 0.64969(14) 0.0155(6) Uani 1 1 d . . . . .
H2A H 0.249151 0.797106 0.654353 0.019 Uiso 1 1 calc R . . . .
H2B H 0.303024 0.771578 0.687187 0.019 Uiso 1 1 calc R . . . .
C3 C 0.27540(14) 1.0227(3) 0.55739(15) 0.0176(7) Uani 1 1 d . . . . .
C4 C 0.28303(14) 0.8826(3) 0.55671(15) 0.0174(7) Uani 1 1 d . . . . .
H4A H 0.248725 0.841560 0.555185 0.021 Uiso 1 1 calc R . . . .
H4B H 0.301964 0.859131 0.521581 0.021 Uiso 1 1 calc R . . . .
C5 C 0.36186(14) 0.8553(3) 0.61138(14) 0.0182(7) Uani 1 1 d . . . . .
C6 C 0.66573(13) 0.7479(3) 0.67150(15) 0.0169(7) Uani 1 1 d . . . . .
C7 C 0.65702(14) 0.8878(3) 0.67900(15) 0.0170(7) Uani 1 1 d . . . . .
H7A H 0.638791 0.901680 0.715642 0.020 Uiso 1 1 calc R . . . .
H7B H 0.691203 0.929127 0.682118 0.020 Uiso 1 1 calc R . . . .
C8 C 0.64906(14) 1.1619(3) 0.59712(15) 0.0183(7) Uani 1 1 d . . . . .
C9 C 0.65413(14) 1.0209(3) 0.58948(15) 0.0167(7) Uani 1 1 d . . . . .
H9C H 0.640315 0.998223 0.550992 0.020 Uiso 1 1 calc R . . . .
H9D H 0.691376 0.998866 0.590527 0.020 Uiso 1 1 calc R . . . .
C10 C 0.57702(15) 0.9321(3) 0.62958(16) 0.0198(7) 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
Pt1 S1 2.3125(9) . ?
Pt1 S2 2.3155(9) . ?
Pt1 S3 2.3187(9) . ?
Pt1 S4 2.3163(10) . ?
Mn1 O1 2.116(3) . ?
Mn1 O3 2.151(3) 7_566 ?
Mn1 O9 2.249(3) . ?
Mn1 O10 2.148(3) . ?
Mn1 O11 2.171(3) . ?
Mn1 O12 2.227(3) . ?
Mn2 O2 2.147(2) . ?
Mn2 O6 2.171(2) 2_656 ?
Mn2 O13 2.201(2) . ?
Mn2 O14 2.161(3) . ?
Mn2 O15 2.165(3) . ?
Mn2 O16 2.172(3) . ?
S1 C5 1.722(4) . ?
S2 C5 1.722(4) . ?
S3 C10 1.725(4) . ?
S4 C10 1.725(4) . ?
O1 C1 1.244(4) . ?
O2 C1 1.264(4) . ?
O3 C3 1.264(4) . ?
O4 C3 1.243(4) . ?
O5 C6 1.235(4) . ?
O6 C6 1.277(4) . ?
O7 C8 1.254(5) . ?
O8 C8 1.237(5) . ?
N1 C2 1.459(4) . ?
N1 C4 1.454(4) . ?
N1 C5 1.311(5) . ?
N2 C7 1.457(4) . ?
N2 C9 1.466(4) . ?
N2 C10 1.309(5) . ?
C1 C2 1.519(5) . ?
C3 C4 1.521(5) . ?
C6 C7 1.533(5) . ?
C8 C9 1.534(5) . ?

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 Pt1 S2 75.45(3) . . ?
S1 Pt1 S3 104.47(3) . . ?
S1 Pt1 S4 179.79(4) . . ?
S2 Pt1 S3 178.73(4) . . ?
S2 Pt1 S4 104.64(3) . . ?
S4 Pt1 S3 75.44(3) . . ?
O1 Mn1 O3 94.66(11) . 7_566 ?
O1 Mn1 O9 86.63(11) . . ?
O1 Mn1 O10 91.37(10) . . ?
O1 Mn1 O11 92.07(11) . . ?
O1 Mn1 O12 178.35(11) . . ?
O3 Mn1 O9 175.77(11) 7_566 . ?
O3 Mn1 O11 94.73(11) 7_566 . ?
O3 Mn1 O12 86.18(10) 7_566 . ?
O10 Mn1 O3 86.55(10) . 7_566 ?
O10 Mn1 O9 89.40(11) . . ?
O10 Mn1 O11 176.22(11) . . ?
O10 Mn1 O12 90.09(10) . . ?
O11 Mn1 O9 89.24(12) . . ?
O11 Mn1 O12 86.45(10) . . ?
O12 Mn1 O9 92.63(11) . . ?
O2 Mn2 O6 98.53(10) . 2_656 ?
O2 Mn2 O13 83.55(10) . . ?
O2 Mn2 O14 87.22(11) . . ?
O2 Mn2 O15 89.77(10) . . ?
O2 Mn2 O16 173.24(10) . . ?
O6 Mn2 O13 177.46(10) 2_656 . ?
O6 Mn2 O16 88.17(10) 2_656 . ?
O14 Mn2 O6 97.77(11) . 2_656 ?
O14 Mn2 O13 83.75(11) . . ?
O14 Mn2 O15 172.01(11) . . ?
O14 Mn2 O16 91.08(12) . . ?
O15 Mn2 O6 90.00(10) . 2_656 ?
O15 Mn2 O13 88.55(10) . . ?
O15 Mn2 O16 91.05(10) . . ?
O16 Mn2 O13 89.77(10) . . ?
C5 S1 Pt1 86.98(13) . . ?
C5 S2 Pt1 86.89(12) . . ?
C10 S3 Pt1 86.94(13) . . ?
C10 S4 Pt1 87.03(13) . . ?
C1 O1 Mn1 134.8(2) . . ?
C1 O2 Mn2 132.9(2) . . ?
C3 O3 Mn1 131.1(2) . 7_566 ?
C6 O6 Mn2 134.7(2) . 2_656 ?
C4 N1 C2 119.0(3) . . ?
C5 N1 C2 120.1(3) . . ?
C5 N1 C4 120.7(3) . . ?
C7 N2 C9 119.7(3) . . ?
C10 N2 C7 120.1(3) . . ?
C10 N2 C9 120.1(3) . . ?
O1 C1 O2 126.2(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 C2 116.0(3) . . ?
N1 C2 C1 111.5(3) . . ?
O3 C3 C4 115.8(3) . . ?
O4 C3 O3 124.5(3) . . ?
O4 C3 C4 119.6(3) . . ?
N1 C4 C3 112.4(3) . . ?
S2 C5 S1 110.7(2) . . ?
N1 C5 S1 125.2(3) . . ?
N1 C5 S2 124.1(3) . . ?
O5 C6 O6 126.0(3) . . ?
O5 C6 C7 121.2(3) . . ?
O6 C6 C7 112.7(3) . . ?
N2 C7 C6 114.8(3) . . ?
O7 C8 C9 120.5(3) . . ?
O8 C8 O7 124.7(3) . . ?
O8 C8 C9 114.8(3) . . ?
N2 C9 C8 114.8(3) . . ?
S4 C10 S3 110.5(2) . . ?
N2 C10 S3 124.9(3) . . ?
N2 C10 S4 124.6(3) . . ?

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
O9 H9A O14 0.91 2.24 2.961(4) 135.8 . yes
O10 H10A O4 0.89 1.77 2.643(4) 165.7 1_545 yes
O11 H11B O8 0.88 1.92 2.702(4) 147.1 5_676 yes
O12 H12B O5 0.92 1.99 2.851(4) 155.7 5_666 yes
O13 H13A O17 0.89 1.85 2.711(4) 160.6 . yes
O13 H13B O10 0.89 2.07 2.950(4) 168.6 . yes
O14 H14B S1 0.90 2.90 3.680(3) 145.2 . yes
O15 H15A O17 0.91 1.87 2.721(4) 155.1 4_556 yes
O15 H15B O4 0.91 1.75 2.645(4) 167.7 4_546 yes
O16 H16B O5 0.89 2.11 2.835(4) 137.5 2_656 yes
O17 H17B O7 0.87 1.81 2.665(4) 167.1 2_646 yes

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.725 817.0 282.5 ?
2 0.500 0.500 -0.888 817.0 282.5 ?

_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_li0505
_audit_block_doi                 10.5517/ccdc.csd.cc266msv
_database_code_depnum_ccdc_archive 'CCDC 2032167'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12966737 2020
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H16 N2 O12 Pt S4 Sr2'
_chemical_formula_sum            'C10 H16 N2 O12 Pt S4 Sr2'
_chemical_formula_weight         854.82
_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'
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'
Sr Sr -1.5307 3.2498 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8663(6)
_cell_length_b                   7.9281(7)
_cell_length_c                   11.5395(10)
_cell_angle_alpha                94.147(7)
_cell_angle_beta                 101.197(7)
_cell_angle_gamma                114.893(7)
_cell_volume                     550.53(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4438
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      2.876
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.159
_exptl_absorpt_coefficient_mu    11.604
_exptl_absorpt_correction_T_max  0.8741
_exptl_absorpt_correction_T_min  0.3247
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'X-Area, X-Red and X-Shape (STOE & Cie, 2018/12)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4438
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.876
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1530
_reflns_number_total             1935
_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       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.890
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1935
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.172
_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)+(0.0721P)²+12.3667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.84 with sigma of 0.02
 O6-H6A = O6-H6B
 0.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim O1 \\sim O2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C3 \\sim C4 \\sim O3 \\sim O4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N1 \\sim C5 \\sim S1 \\sim S2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_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
Pt1 Pt 0.000000 1.000000 1.000000 0.0319(4) Uani 1 2 d S T P . .
Sr1 Sr -0.1555(2) 1.1620(2) 0.53268(13) 0.0292(5) Uani 1 1 d . . . . .
S1 S 0.0793(7) 1.2998(6) 0.9562(4) 0.0356(10) Uani 1 1 d . U . . .
S2 S 0.2758(7) 1.0642(6) 0.8983(4) 0.0335(9) Uani 1 1 d . U . . .
O1 O 0.1853(17) 1.1217(16) 0.6192(10) 0.032(2) Uani 1 1 d . U . . .
O2 O 0.5079(17) 1.1529(16) 0.5900(11) 0.032(2) Uani 1 1 d . U . . .
O3 O 0.0418(17) 1.4657(15) 0.6745(10) 0.032(2) Uani 1 1 d . U . . .
O4 O 0.3190(19) 1.7371(16) 0.6605(11) 0.035(2) Uani 1 1 d . U . . .
O5 O -0.2434(19) 0.9284(19) 0.6847(12) 0.041(3) Uani 1 1 d D . . . .
H5A H -0.382(6) 0.88(3) 0.67(2) 0.061 Uiso 1 1 d DR . . . .
H5B H -0.17(3) 1.02(2) 0.740(14) 0.061 Uiso 1 1 d DR . . . .
O6 O 0.171(2) 1.3480(18) 0.4424(13) 0.041(3) Uani 1 1 d D . . . .
H6A H 0.20(3) 1.350(9) 0.376(9) 0.062 Uiso 1 1 d DR . . . .
H6B H 0.19(4) 1.26(2) 0.42(2) 0.062 Uiso 1 1 d DR . . . .
N1 N 0.384(2) 1.401(2) 0.8224(13) 0.034(3) Uani 1 1 d . U . . .
C1 C 0.393(3) 1.198(2) 0.6462(16) 0.034(3) Uani 1 1 d . U . . .
C2 C 0.519(3) 1.351(2) 0.7542(17) 0.037(3) Uani 1 1 d . U . . .
H2A H 0.615365 1.312023 0.809301 0.044 Uiso 1 1 calc R . . . .
H2B H 0.616252 1.466306 0.727716 0.044 Uiso 1 1 calc R . . . .
C3 C 0.237(3) 1.594(2) 0.7073(15) 0.031(3) Uani 1 1 d . U . . .
C4 C 0.382(3) 1.583(2) 0.8179(16) 0.034(3) Uani 1 1 d . U . . .
H4A H 0.535359 1.679274 0.825922 0.041 Uiso 1 1 calc R . . . .
H4B H 0.332897 1.614808 0.887970 0.041 Uiso 1 1 calc R . . . .
C5 C 0.263(3) 1.274(2) 0.8825(15) 0.034(3) Uani 1 1 d . 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
Pt1 S1 2.322(4) . ?
Pt1 S1 2.322(4) 2_577 ?
Pt1 S2 2.315(4) . ?
Pt1 S2 2.315(4) 2_577 ?
Sr1 Sr1 4.201(3) 2_476 ?
Sr1 Sr1 4.085(3) 2_576 ?
Sr1 O1 2.660(11) 2_576 ?
Sr1 O1 2.518(11) . ?
Sr1 O2 2.499(11) 1_455 ?
Sr1 O2 2.676(11) 2_576 ?
Sr1 O3 2.477(11) . ?
Sr1 O4 2.629(12) 2_586 ?
Sr1 O5 2.610(13) . ?
Sr1 H5A 3.0(2) . ?
Sr1 H5B 2.7(2) . ?
Sr1 O6 2.573(13) . ?
Sr1 H6B 2.8(2) . ?
Sr1 C1 2.998(18) 2_576 ?
S1 C5 1.723(17) . ?
S2 C5 1.719(18) . ?
O1 C1 1.25(2) . ?
O2 C1 1.25(2) . ?
O3 C3 1.26(2) . ?
O4 C3 1.25(2) . ?
O5 H5A 0.84(2) . ?
O5 H5B 0.84(2) . ?
O6 H6A 0.84(2) . ?
O6 H6B 0.84(2) . ?
N1 C2 1.47(2) . ?
N1 C4 1.45(2) . ?
N1 C5 1.35(2) . ?
C1 C2 1.50(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.49(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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 Pt1 S1 180.0(2) 2_577 . ?
S2 Pt1 S1 104.57(15) . 2_577 ?
S2 Pt1 S1 75.43(15) . . ?
S2 Pt1 S1 104.57(15) 2_577 . ?
S2 Pt1 S1 75.43(15) 2_577 2_577 ?
S2 Pt1 S2 180.0(2) . 2_577 ?
Sr1 Sr1 Sr1 111.91(7) 2_576 2_476 ?
Sr1 Sr1 H5A 86(4) 2_576 . ?
Sr1 Sr1 H5A 55(2) 2_476 . ?
Sr1 Sr1 H5B 82(4) 2_476 . ?
Sr1 Sr1 H5B 84(4) 2_576 . ?
Sr1 Sr1 H6B 54(3) 2_576 . ?
Sr1 Sr1 H6B 141(4) 2_476 . ?
O1 Sr1 Sr1 39.2(3) . 2_576 ?
O1 Sr1 Sr1 36.7(2) 2_576 2_576 ?
O1 Sr1 Sr1 83.4(2) 2_576 2_476 ?
O1 Sr1 Sr1 136.6(3) . 2_476 ?
O1 Sr1 O1 75.9(4) . 2_576 ?
O1 Sr1 O2 49.1(3) 2_576 2_576 ?
O1 Sr1 O2 115.3(4) . 2_576 ?
O1 Sr1 O4 138.1(4) . 2_586 ?
O1 Sr1 O5 70.7(4) . . ?
O1 Sr1 H5A 86(3) . . ?
O1 Sr1 H5A 87(4) 2_576 . ?
O1 Sr1 H5B 67(5) . . ?
O1 Sr1 H5B 102(3) 2_576 . ?
O1 Sr1 O6 67.4(4) . . ?
O1 Sr1 H6B 59(4) . . ?
O1 Sr1 H6B 65(3) 2_576 . ?
O1 Sr1 C1 97.3(4) . 2_576 ?
O1 Sr1 C1 24.7(4) 2_576 2_576 ?
O2 Sr1 Sr1 143.2(3) 1_455 2_576 ?
O2 Sr1 Sr1 37.2(3) 1_455 2_476 ?
O2 Sr1 Sr1 80.7(2) 2_576 2_576 ?
O2 Sr1 Sr1 34.3(2) 2_576 2_476 ?
O2 Sr1 O1 120.6(4) 1_455 2_576 ?
O2 Sr1 O1 139.6(4) 1_455 . ?
O2 Sr1 O2 71.5(4) 1_455 2_576 ?
O2 Sr1 O4 82.1(4) 1_455 2_586 ?
O2 Sr1 O5 73.7(4) 1_455 . ?
O2 Sr1 H5A 63(4) 2_576 . ?
O2 Sr1 H5A 61(3) 1_455 . ?
O2 Sr1 H5B 74(5) 1_455 . ?
O2 Sr1 H5B 92(2) 2_576 . ?
O2 Sr1 O6 145.5(4) 1_455 . ?
O2 Sr1 H6B 160(4) 1_455 . ?
O2 Sr1 H6B 110(4) 2_576 . ?
O2 Sr1 C1 96.2(4) 1_455 2_576 ?
O2 Sr1 C1 24.7(4) 2_576 2_576 ?
O3 Sr1 Sr1 121.4(3) . 2_576 ?
O3 Sr1 Sr1 121.5(2) . 2_476 ?
O3 Sr1 O1 155.0(3) . 2_576 ?
O3 Sr1 O1 83.5(4) . . ?
O3 Sr1 O2 155.8(3) . 2_576 ?
O3 Sr1 O2 84.3(4) . 1_455 ?
O3 Sr1 O4 101.7(4) . 2_586 ?
O3 Sr1 O5 99.7(4) . . ?
O3 Sr1 H5A 106(4) . . ?
O3 Sr1 H5B 81.7(15) . . ?
O3 Sr1 O6 77.9(4) . . ?
O3 Sr1 H6B 92(3) . . ?
O3 Sr1 C1 178.0(4) . 2_576 ?
O4 Sr1 Sr1 75.7(2) 2_586 2_476 ?
O4 Sr1 Sr1 113.7(3) 2_586 2_576 ?
O4 Sr1 O1 85.0(4) 2_586 2_576 ?
O4 Sr1 O2 74.9(4) 2_586 2_576 ?
O4 Sr1 H5A 130(3) 2_586 . ?
O4 Sr1 H5B 155(5) 2_586 . ?
O4 Sr1 H6B 79(5) 2_586 . ?
O4 Sr1 C1 76.4(4) 2_586 2_576 ?
O5 Sr1 Sr1 70.3(3) . 2_476 ?
O5 Sr1 Sr1 76.1(3) . 2_576 ?
O5 Sr1 O1 86.7(4) . 2_576 ?
O5 Sr1 O2 74.5(4) . 2_576 ?
O5 Sr1 O4 145.7(4) . 2_586 ?
O5 Sr1 H5A 16(2) . . ?
O5 Sr1 H5B 18.1(14) . . ?
O5 Sr1 H6B 127(4) . . ?
O5 Sr1 C1 82.3(5) . 2_576 ?
H5A Sr1 H5B 29(4) . . ?
H5A Sr1 H6B 139(5) . . ?
H5B Sr1 H6B 126(7) . . ?
O6 Sr1 Sr1 70.4(3) . 2_576 ?
O6 Sr1 Sr1 146.2(3) . 2_476 ?
O6 Sr1 O1 81.3(4) . 2_576 ?
O6 Sr1 O2 122.3(4) . 2_576 ?
O6 Sr1 O4 73.1(4) . 2_586 ?
O6 Sr1 O5 138.1(4) . . ?
O6 Sr1 H5A 153(3) . . ?
O6 Sr1 H5B 131(4) . . ?
O6 Sr1 H6B 17(2) . . ?
O6 Sr1 C1 100.7(4) . 2_576 ?
C1 Sr1 Sr1 59.1(3) 2_576 2_576 ?
C1 Sr1 Sr1 59.0(3) 2_576 2_476 ?
C1 Sr1 H5A 76(4) 2_576 . ?
C1 Sr1 H5B 100.3(15) 2_576 . ?
C1 Sr1 H6B 87(3) 2_576 . ?
C5 S1 Pt1 86.5(6) . . ?
C5 S2 Pt1 86.9(6) . . ?
Sr1 O1 Sr1 104.1(4) . 2_576 ?
C1 O1 Sr1 145.4(11) . . ?
C1 O1 Sr1 92.9(10) . 2_576 ?
Sr1 O2 Sr1 108.5(4) 1_655 2_576 ?
C1 O2 Sr1 92.2(10) . 2_576 ?
C1 O2 Sr1 159.1(11) . 1_655 ?
C3 O3 Sr1 135.9(10) . . ?
C3 O4 Sr1 131.3(11) . 2_586 ?
Sr1 O5 H5A 106(10) . . ?
Sr1 O5 H5B 87(10) . . ?
Sr1 O6 H6A 139(10) . . ?
Sr1 O6 H6B 97(10) . . ?
H6A O6 H6B 64(10) . . ?
C4 N1 C2 118.4(14) . . ?
C5 N1 C2 118.5(15) . . ?
C5 N1 C4 123.0(14) . . ?
O1 C1 Sr1 62.4(9) . 2_576 ?
O1 C1 C2 119.4(15) . . ?
O2 C1 Sr1 63.1(9) . 2_576 ?
O2 C1 O1 124.5(17) . . ?
O2 C1 C2 116.2(15) . . ?
C2 C1 Sr1 167.7(12) . 2_576 ?
N1 C2 C1 116.3(14) . . ?
N1 C2 H2A 108.2 . . ?
N1 C2 H2B 108.2 . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
O3 C3 C4 117.0(15) . . ?
O4 C3 O3 126.4(16) . . ?
O4 C3 C4 116.5(15) . . ?
N1 C4 C3 115.6(14) . . ?
N1 C4 H4A 108.4 . . ?
N1 C4 H4B 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
S2 C5 S1 111.0(9) . . ?
N1 C5 S1 124.7(14) . . ?
N1 C5 S2 124.3(13) . . ?

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
O5 H5A O4 0.84(2) 1.84(4) 2.680(16) 167(23) 1_445 yes
O5 H5B S1 0.84(2) 2.89(5) 3.724(14) 170(20) . yes
O6 H6B O5 0.84(2) 2.00(7) 2.819(19) 162(24) 2_576 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
Pt1 S1 C5 S2 -3.6(8) . . . . ?
Pt1 S1 C5 N1 177.5(15) . . . . ?
Pt1 S2 C5 S1 3.6(8) . . . . ?
Pt1 S2 C5 N1 -177.5(15) . . . . ?
Sr1 O1 C1 Sr1 -120.2(19) . . . 2_576 ?
Sr1 O1 C1 O2 -108(2) . . . . ?
Sr1 O1 C1 O2 12.5(18) 2_576 . . . ?
Sr1 O1 C1 C2 74(3) . . . . ?
Sr1 O1 C1 C2 -166.1(14) 2_576 . . . ?
Sr1 O2 C1 Sr1 -171(3) 1_655 . . 2_576 ?
Sr1 O2 C1 O1 -12.4(18) 2_576 . . . ?
Sr1 O2 C1 O1 176.2(19) 1_655 . . . ?
Sr1 O2 C1 C2 166.2(13) 2_576 . . . ?
Sr1 O2 C1 C2 -5(4) 1_655 . . . ?
Sr1 O3 C3 O4 90(2) . . . . ?
Sr1 O3 C3 C4 -94.8(18) . . . . ?
Sr1 O4 C3 O3 -5(2) 2_586 . . . ?
Sr1 O4 C3 C4 179.2(10) 2_586 . . . ?
Sr1 C1 C2 N1 -95(6) 2_576 . . . ?
O1 C1 C2 N1 0(2) . . . . ?
O2 C1 C2 N1 -178.5(15) . . . . ?
O3 C3 C4 N1 49(2) . . . . ?
O4 C3 C4 N1 -134.9(15) . . . . ?
C2 N1 C4 C3 78.5(19) . . . . ?
C2 N1 C5 S1 -174.3(13) . . . . ?
C2 N1 C5 S2 7(2) . . . . ?
C4 N1 C2 C1 -109.9(17) . . . . ?
C4 N1 C5 S1 3(2) . . . . ?
C4 N1 C5 S2 -175.4(13) . . . . ?
C5 N1 C2 C1 68(2) . . . . ?
C5 N1 C4 C3 -99.2(19) . . . . ?

_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_li0453
_audit_block_doi                 10.5517/ccdc.csd.cc266mvx
_database_code_depnum_ccdc_archive 'CCDC 2032169'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12966737 2020
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Fe2 N2 O16 Pt S4, 6(H2 O)'
_chemical_formula_sum            'C10 H36 Fe2 N2 O22 Pt S4'
_chemical_formula_weight         971.44
_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'
Fe Fe 0.3463 0.8444 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.3190(2)
_cell_length_b                   13.7134(4)
_cell_length_c                   16.9778(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.989(3)
_cell_angle_gamma                90
_cell_volume                     1456.93(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13685
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      29.278
_cell_measurement_theta_min      2.423
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.198
_exptl_absorpt_coefficient_mu    6.150
_exptl_absorpt_correction_T_max  0.8040
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'X-Area, X-Red and X-Shape (STOE & Cie, 2018/12)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13685
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.278
_diffrn_reflns_theta_min         2.423
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3419
_reflns_number_total             3922
_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       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.00120(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.182
_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)+8.1287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B = O6-H6A = O6-H6B = O7-H7A = O7-H7B = O8-H8A = O8-H8B
 0.84 with sigma of 0.02
 O9-H9A = O9-H9B = O10-H10A = O10-H10B = O11-H11A = O11-H11B
 0.84 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_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
Pt1 Pt 1.000000 0.500000 0.500000 0.01269(7) Uani 1 2 d S T P . .
Fe1 Fe 0.12838(8) 0.46883(4) 0.15145(3) 0.01111(11) Uani 1 1 d . . . . .
S1 S 0.67550(15) 0.55609(7) 0.43528(6) 0.01588(19) Uani 1 1 d . . . . .
S2 S 1.09071(14) 0.61252(7) 0.40925(6) 0.01499(19) Uani 1 1 d . . . . .
O1 O 0.2574(4) 0.5876(2) 0.21494(17) 0.0154(6) Uani 1 1 d . . . . .
O2 O 0.5999(4) 0.5485(2) 0.21396(17) 0.0163(6) Uani 1 1 d . . . . .
O3 O 0.9362(4) 0.8537(2) 0.38950(17) 0.0152(5) Uani 1 1 d . . . . .
O4 O 1.1514(4) 0.8627(2) 0.29585(17) 0.0145(5) Uani 1 1 d . . . . .
O5 O -0.0530(5) 0.4353(2) 0.24981(18) 0.0166(6) Uani 1 1 d D . . . .
H5A H 0.012(8) 0.441(4) 0.2956(16) 0.025 Uiso 1 1 d DR . . . .
H5B H -0.157(6) 0.473(3) 0.251(3) 0.025 Uiso 1 1 d DR . . . .
O6 O 0.3088(4) 0.5062(2) 0.05556(16) 0.0161(5) Uani 1 1 d D . . . .
H6A H 0.256(7) 0.495(4) 0.0084(15) 0.024 Uiso 1 1 d DR . . . .
H6B H 0.406(6) 0.464(3) 0.063(3) 0.024 Uiso 1 1 d DR . . . .
O7 O -0.1384(4) 0.5577(2) 0.10064(18) 0.0154(6) Uani 1 1 d D . . . .
H7A H -0.119(8) 0.6150(18) 0.087(3) 0.023 Uiso 1 1 d DR . . . .
H7B H -0.235(6) 0.559(4) 0.131(3) 0.023 Uiso 1 1 d DR . . . .
O8 O -0.0315(5) 0.3575(2) 0.08199(18) 0.0183(6) Uani 1 1 d D . . . .
H8A H -0.156(4) 0.348(4) 0.090(3) 0.027 Uiso 1 1 d DR . . . .
H8B H 0.013(8) 0.329(4) 0.044(2) 0.027 Uiso 1 1 d DR . . . .
O9 O 0.3353(6) 0.3680(3) 0.3631(2) 0.0270(7) Uani 1 1 d D . . . .
H9A H 0.356(10) 0.358(5) 0.3159(17) 0.040 Uiso 1 1 d DR . . . .
H9B H 0.384(9) 0.422(2) 0.378(4) 0.040 Uiso 1 1 d DR . . . .
O10 O 0.4801(6) 0.7287(3) 0.0838(3) 0.0348(9) Uani 1 1 d D . . . .
H10A H 0.383(8) 0.767(4) 0.093(4) 0.052 Uiso 1 1 d DR . . . .
H10B H 0.421(10) 0.676(3) 0.068(4) 0.052 Uiso 1 1 d DR . . . .
O11 O 0.8955(5) 0.7386(2) 0.0444(2) 0.0214(6) Uani 1 1 d D . . . .
H11A H 0.970(8) 0.783(3) 0.066(3) 0.032 Uiso 1 1 d DR . . . .
H11B H 0.764(4) 0.750(3) 0.042(3) 0.032 Uiso 1 1 d DR . . . .
N1 N 0.7413(5) 0.6868(2) 0.32151(19) 0.0115(6) Uani 1 1 d . . . . .
C1 C 0.4558(6) 0.5994(3) 0.2356(2) 0.0119(7) Uani 1 1 d . . . . .
C2 C 0.5134(6) 0.6844(3) 0.2927(2) 0.0123(7) Uani 1 1 d . . . . .
H2A H 0.470757 0.746401 0.265072 0.015 Uiso 1 1 calc R . . . .
H2B H 0.432783 0.678296 0.338439 0.015 Uiso 1 1 calc R . . . .
C3 C 0.9972(6) 0.8262(3) 0.3268(2) 0.0129(7) Uani 1 1 d . . . . .
C4 C 0.8854(6) 0.7421(3) 0.2781(2) 0.0124(7) Uani 1 1 d . . . . .
H4A H 0.802983 0.768848 0.228992 0.015 Uiso 1 1 calc R . . . .
H4B H 0.994999 0.697461 0.262214 0.015 Uiso 1 1 calc R . . . .
C5 C 0.8224(6) 0.6285(3) 0.3796(2) 0.0133(7) 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
Pt1 S1 2.3190(10) 3_766 ?
Pt1 S1 2.3189(10) . ?
Pt1 S2 2.3085(10) 3_766 ?
Pt1 S2 2.3084(10) . ?
Fe1 O1 2.057(3) . ?
Fe1 O4 2.123(3) 2_645 ?
Fe1 O5 2.202(3) . ?
Fe1 O6 2.175(3) . ?
Fe1 O7 2.160(3) . ?
Fe1 O8 2.100(3) . ?
S1 C5 1.727(4) . ?
S2 C5 1.714(4) . ?
O1 C1 1.265(4) . ?
O2 C1 1.243(5) . ?
O3 C3 1.240(5) . ?
O4 C3 1.272(5) . ?
O5 H5A 0.832(19) . ?
O5 H5B 0.835(19) . ?
O6 H6A 0.839(19) . ?
O6 H6B 0.845(19) . ?
O7 H7A 0.831(18) . ?
O7 H7B 0.848(19) . ?
O8 H8A 0.828(19) . ?
O8 H8B 0.835(19) . ?
O9 H9A 0.84(2) . ?
O9 H9B 0.83(2) . ?
O10 H10A 0.84(2) . ?
O10 H10B 0.84(2) . ?
O11 H11A 0.83(2) . ?
O11 H11B 0.841(19) . ?
N1 C2 1.456(4) . ?
N1 C4 1.461(5) . ?
N1 C5 1.318(5) . ?
C1 C2 1.526(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.532(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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 Pt1 S1 180.0 . 3_766 ?
S2 Pt1 S1 75.36(3) . . ?
S2 Pt1 S1 104.64(3) 3_766 . ?
S2 Pt1 S1 75.36(3) 3_766 3_766 ?
S2 Pt1 S1 104.64(3) . 3_766 ?
S2 Pt1 S2 180.0 . 3_766 ?
O1 Fe1 O4 97.64(11) . 2_645 ?
O1 Fe1 O5 88.75(11) . . ?
O1 Fe1 O6 89.71(12) . . ?
O1 Fe1 O7 89.59(11) . . ?
O1 Fe1 O8 173.76(12) . . ?
O4 Fe1 O5 85.24(11) 2_645 . ?
O4 Fe1 O6 95.51(11) 2_645 . ?
O4 Fe1 O7 169.82(11) 2_645 . ?
O6 Fe1 O5 178.36(12) . . ?
O7 Fe1 O5 87.78(11) . . ?
O7 Fe1 O6 91.66(11) . . ?
O8 Fe1 O4 88.52(12) . 2_645 ?
O8 Fe1 O5 90.77(11) . . ?
O8 Fe1 O6 90.71(12) . . ?
O8 Fe1 O7 84.17(12) . . ?
C5 S1 Pt1 86.72(13) . . ?
C5 S2 Pt1 87.35(14) . . ?
C1 O1 Fe1 123.6(3) . . ?
C3 O4 Fe1 126.2(3) . 2_655 ?
Fe1 O5 H5A 117(4) . . ?
Fe1 O5 H5B 113(4) . . ?
H5A O5 H5B 102(5) . . ?
Fe1 O6 H6A 119(4) . . ?
Fe1 O6 H6B 100(4) . . ?
H6A O6 H6B 102(5) . . ?
Fe1 O7 H7A 120(3) . . ?
Fe1 O7 H7B 111(4) . . ?
H7A O7 H7B 107(5) . . ?
Fe1 O8 H8A 115(4) . . ?
Fe1 O8 H8B 126(4) . . ?
H8A O8 H8B 119(5) . . ?
H9A O9 H9B 110(6) . . ?
H10A O10 H10B 107(7) . . ?
H11A O11 H11B 112(5) . . ?
C2 N1 C4 120.0(3) . . ?
C5 N1 C2 120.1(3) . . ?
C5 N1 C4 119.2(3) . . ?
O1 C1 C2 114.5(3) . . ?
O2 C1 O1 125.7(4) . . ?
O2 C1 C2 119.8(3) . . ?
N1 C2 C1 111.6(3) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O3 C3 O4 125.6(4) . . ?
O3 C3 C4 121.1(3) . . ?
O4 C3 C4 113.3(3) . . ?
N1 C4 C3 113.0(3) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
S2 C5 S1 110.6(2) . . ?
N1 C5 S1 125.2(3) . . ?
N1 C5 S2 124.3(3) . . ?

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
O5 H5A S2 0.832(19) 3.04(4) 3.657(3) 133(5) 1_455 yes
O5 H5B O2 0.835(19) 1.89(3) 2.687(4) 159(5) 1_455 yes
O6 H6A O7 0.839(19) 2.03(2) 2.858(4) 170(6) 3_565 yes
O6 H6B O3 0.845(19) 1.92(3) 2.725(4) 159(5) 2_645 yes
O7 H7A O11 0.831(18) 1.85(2) 2.676(4) 172(5) 1_455 yes
O7 H7B O2 0.848(19) 1.88(2) 2.709(4) 167(5) 1_455 yes
O8 H8A O3 0.828(19) 1.85(2) 2.669(4) 168(6) 2_545 yes
O8 H8B O11 0.835(19) 1.92(2) 2.755(4) 178(6) 3_665 yes
O9 H9A O4 0.84(2) 1.89(3) 2.712(4) 165(6) 2_645 yes
O9 H9B S1 0.83(2) 2.68(3) 3.471(4) 158(6) . yes
O10 H10A O9 0.84(2) 2.16(2) 2.989(5) 170(7) 2 yes
O10 H10B O6 0.84(2) 2.44(3) 3.251(5) 164(7) . yes
O11 H11A O9 0.83(2) 1.97(2) 2.787(5) 167(6) 2_655 yes
O11 H11B O10 0.841(19) 2.04(3) 2.801(5) 150(4) . yes

_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_li0432
_audit_block_doi                 10.5517/ccdc.csd.cc266mwy
_database_code_depnum_ccdc_archive 'CCDC 2032170'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12966737 2020
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;Otto von Guericke Universitaet Magdeburg
Germany
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H24 Co2 N2 O16 Pt S4, 4(H2 O)'
_chemical_formula_sum            'C10 H32 Co2 N2 O20 Pt S4'
_chemical_formula_weight         941.56
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2781(4)
_cell_length_b                   13.6869(11)
_cell_length_c                   14.2519(10)
_cell_angle_alpha                117.626(5)
_cell_angle_beta                 92.748(6)
_cell_angle_gamma                100.521(6)
_cell_volume                     1054.34(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8827
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      25.993
_cell_measurement_theta_min      2.866
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.304
_exptl_absorpt_coefficient_mu    4.341
_exptl_absorpt_correction_T_max  0.8633
_exptl_absorpt_correction_T_min  0.4666
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2018/12)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             462
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8827
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3527
_reflns_number_total             4066
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.059
_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)+(0.0458P)²+5.0561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Rotating group:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_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
Pt1 Pt 0.500000 0.500000 0.000000 0.02925(13) Uani 1 2 d S T P . .
Co1 Co 1.000000 0.500000 0.500000 0.0208(2) Uani 1 2 d S T P . .
Co2 Co 0.000000 1.000000 0.500000 0.0238(2) Uani 1 2 d S T P . .
S1 S 0.6874(2) 0.57313(15) 0.17046(12) 0.0322(4) Uani 1 1 d . . . . .
S2 S 0.2425(2) 0.56401(16) 0.11218(12) 0.0339(4) Uani 1 1 d . . . . .
O1 O 0.8187(6) 0.6038(3) 0.4781(3) 0.0253(9) Uani 1 1 d . . . . .
O2 O 0.5330(7) 0.4806(3) 0.3534(3) 0.0268(9) Uani 1 1 d . . . . .
O3 O 0.1127(8) 0.8535(4) 0.4554(4) 0.0402(12) Uani 1 1 d . . . . .
O4 O 0.3512(7) 0.8551(4) 0.3449(4) 0.0290(9) Uani 1 1 d . . . . .
O5 O 0.7090(6) 0.3679(4) 0.4365(3) 0.0269(9) Uani 1 1 d . . . . .
H5A H 0.738351 0.303692 0.393121 0.040 Uiso 1 1 d GR . . . .
H5B H 0.619552 0.378752 0.395759 0.040 Uiso 1 1 d GR . . . .
O6 O 1.0866(7) 0.4442(4) 0.3485(3) 0.0294(9) Uani 1 1 d . . . . .
H6A H 1.042475 0.370052 0.309562 0.044 Uiso 1 1 d GR . . . .
H6B H 1.229878 0.455560 0.351342 0.044 Uiso 1 1 d GR . . . .
O7 O 0.2476(7) 1.0575(4) 0.4303(3) 0.0287(9) Uani 1 1 d . . . . .
H7A H 0.194645 1.080591 0.386058 0.043 Uiso 1 1 d GR . . . .
H7B H 0.307309 1.001547 0.385673 0.043 Uiso 1 1 d GR . . . .
O8 O -0.2096(8) 0.9238(5) 0.3556(4) 0.0549(15) Uani 1 1 d . . . . .
H8A H -0.330020 0.883143 0.358427 0.082 Uiso 1 1 d GR . . . .
H8B H -0.153690 0.874602 0.305337 0.082 Uiso 1 1 d GR . . . .
O9 O 0.7136(9) 0.1406(5) 0.3388(5) 0.0473(13) Uani 1 1 d . . . . .
H9A H 0.583294 0.108626 0.305808 0.071 Uiso 1 1 d G . . . .
H9B H 0.732999 0.109316 0.376929 0.071 Uiso 1 1 d G . . . .
O10 O 1.1603(10) 0.1883(5) 0.3338(4) 0.0477(13) Uani 1 1 d . . . . .
H10A H 1.029891 0.166602 0.300973 0.071 Uiso 1 1 d G . . . .
H10B H 1.162227 0.250408 0.389507 0.071 Uiso 1 1 d G . . . .
N1 N 0.4246(8) 0.6503(4) 0.3180(4) 0.0215(10) Uani 1 1 d . . . . .
C1 C 0.6524(9) 0.5760(5) 0.4092(5) 0.0243(12) Uani 1 1 d . . . . .
C2 C 0.6077(9) 0.6777(5) 0.3990(4) 0.0223(12) Uani 1 1 d . . . . .
H2A H 0.579548 0.734270 0.469148 0.027 Uiso 1 1 calc R . . . .
H2B H 0.741417 0.713510 0.382127 0.027 Uiso 1 1 calc R . . . .
C3 C 0.2338(9) 0.8096(5) 0.3875(5) 0.0248(12) Uani 1 1 d . . . . .
C4 C 0.2228(9) 0.6844(5) 0.3549(5) 0.0218(12) Uani 1 1 d . . . . .
H4A H 0.196837 0.672173 0.416990 0.026 Uiso 1 1 calc R . . . .
H4B H 0.097524 0.635968 0.296904 0.026 Uiso 1 1 calc R . . . .
C5 C 0.4454(10) 0.6033(5) 0.2170(5) 0.0249(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
Pt1 S1 2.3085(15) . ?
Pt1 S1 2.3085(15) 2_665 ?
Pt1 S2 2.3245(14) . ?
Pt1 S2 2.3246(14) 2_665 ?
Co1 O1 2.093(4) . ?
Co1 O1 2.093(4) 2_766 ?
Co1 O5 2.131(4) 2_766 ?
Co1 O5 2.132(4) . ?
Co1 O6 2.068(4) . ?
Co1 O6 2.068(4) 2_766 ?
Co2 O3 2.075(4) 2_576 ?
Co2 O3 2.075(4) . ?
Co2 O7 2.109(4) 2_576 ?
Co2 O7 2.109(4) . ?
Co2 O8 2.074(5) 2_576 ?
Co2 O8 2.074(5) . ?
S1 C5 1.729(6) . ?
S2 C5 1.722(6) . ?
O1 C1 1.269(7) . ?
O2 C1 1.234(8) . ?
O3 C3 1.255(7) . ?
O4 C3 1.235(7) . ?
O5 H5A 0.8684 . ?
O5 H5B 0.8682 . ?
O6 H6A 0.8805 . ?
O6 H6B 0.8801 . ?
O7 H7A 0.9004 . ?
O7 H7B 0.8989 . ?
O8 H8A 0.8678 . ?
O8 H8B 0.8675 . ?
O9 H9A 0.8502 . ?
O9 H9B 0.8498 . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8500 . ?
N1 C2 1.452(7) . ?
N1 C4 1.467(6) . ?
N1 C5 1.301(7) . ?
C1 C2 1.537(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.540(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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 Pt1 S1 180.0 . 2_665 ?
S1 Pt1 S2 104.40(5) . 2_665 ?
S1 Pt1 S2 75.60(5) . . ?
S1 Pt1 S2 104.40(5) 2_665 . ?
S1 Pt1 S2 75.60(5) 2_665 2_665 ?
S2 Pt1 S2 180.0 . 2_665 ?
O1 Co1 O1 180.0 . 2_766 ?
O1 Co1 O5 88.10(16) . . ?
O1 Co1 O5 88.10(16) 2_766 2_766 ?
O1 Co1 O5 91.90(16) 2_766 . ?
O1 Co1 O5 91.90(16) . 2_766 ?
O5 Co1 O5 180.0 2_766 . ?
O6 Co1 O1 88.30(16) 2_766 . ?
O6 Co1 O1 91.70(16) . . ?
O6 Co1 O1 91.70(16) 2_766 2_766 ?
O6 Co1 O1 88.30(16) . 2_766 ?
O6 Co1 O5 90.38(17) 2_766 2_766 ?
O6 Co1 O5 90.38(17) . . ?
O6 Co1 O5 89.62(17) 2_766 . ?
O6 Co1 O5 89.62(17) . 2_766 ?
O6 Co1 O6 180.0(2) 2_766 . ?
O3 Co2 O3 180.0 2_576 . ?
O3 Co2 O7 90.12(16) . 2_576 ?
O3 Co2 O7 89.88(16) 2_576 2_576 ?
O3 Co2 O7 89.88(16) . . ?
O3 Co2 O7 90.12(16) 2_576 . ?
O7 Co2 O7 180.0 . 2_576 ?
O8 Co2 O3 89.1(2) . 2_576 ?
O8 Co2 O3 90.9(2) . . ?
O8 Co2 O3 90.9(2) 2_576 2_576 ?
O8 Co2 O3 89.1(2) 2_576 . ?
O8 Co2 O7 90.32(19) . 2_576 ?
O8 Co2 O7 89.68(19) 2_576 2_576 ?
O8 Co2 O7 89.68(19) . . ?
O8 Co2 O7 90.32(19) 2_576 . ?
O8 Co2 O8 180.0(4) . 2_576 ?
C5 S1 Pt1 87.0(2) . . ?
C5 S2 Pt1 86.67(19) . . ?
C1 O1 Co1 129.0(4) . . ?
C3 O3 Co2 130.6(4) . . ?
Co1 O5 H5A 110.4 . . ?
Co1 O5 H5B 110.5 . . ?
H5A O5 H5B 103.5 . . ?
Co1 O6 H6A 111.2 . . ?
Co1 O6 H6B 111.1 . . ?
H6A O6 H6B 102.8 . . ?
Co2 O7 H7A 112.4 . . ?
Co2 O7 H7B 112.3 . . ?
H7A O7 H7B 101.6 . . ?
Co2 O8 H8A 110.5 . . ?
Co2 O8 H8B 110.2 . . ?
H8A O8 H8B 103.5 . . ?
H9A O9 H9B 104.5 . . ?
H10A O10 H10B 104.5 . . ?
C2 N1 C4 117.6(4) . . ?
C5 N1 C2 120.5(5) . . ?
C5 N1 C4 121.8(5) . . ?
O1 C1 C2 112.3(5) . . ?
O2 C1 O1 127.3(5) . . ?
O2 C1 C2 120.4(5) . . ?
N1 C2 C1 114.8(5) . . ?
N1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
O3 C3 C4 113.6(5) . . ?
O4 C3 O3 127.1(6) . . ?
O4 C3 C4 119.3(5) . . ?
N1 C4 C3 112.3(5) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
S2 C5 S1 110.7(3) . . ?
N1 C5 S1 123.5(4) . . ?
N1 C5 S2 125.8(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
O5 H5A O9 0.87 1.97 2.764(7) 152.1 . yes
O5 H5B O2 0.87 1.91 2.683(5) 148.2 . yes
O6 H6B O2 0.88 1.87 2.747(6) 178.0 1_655 yes
O7 H7A O10 0.90 1.97 2.822(7) 156.6 1_465 yes
O7 H7B O4 0.90 1.89 2.681(6) 145.9 . yes
O8 H8A O4 0.87 1.95 2.719(7) 146.9 1_455 yes
O9 H9B O3 0.85 2.32 3.040(8) 142.8 2_666 yes
O10 H10A O9 0.85 2.09 2.773(8) 136.5 . yes
O10 H10B O1 0.85 1.99 2.838(7) 177.3 2_766 yes

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.713 0.000 0.000 411.4 98.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
