# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2309120'
loop_
_audit_author_name
_audit_author_address
'FRANCISCO REIGOSA'
;Universidad de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H64 B2 Cl14 N6 O4 P2 Pt2 S2'
_chemical_formula_weight         1991.35

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9176(10)
_cell_length_b                   13.5362(11)
_cell_length_c                   13.8789(12)
_cell_angle_alpha                109.523(3)
_cell_angle_beta                 102.812(4)
_cell_angle_gamma                93.106(4)
_cell_volume                     1866.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1911
_cell_measurement_theta_max      29.578
_cell_measurement_theta_min      2.522

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.393
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86764
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.522
_diffrn_reflns_theta_max         30.630
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_standards_number         0
_reflns_number_total             11479
_reflns_number_gt                9441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+30.4585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0048(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11479
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.33292(2) 0.17585(2) 0.42377(2) 0.01627(8) Uani 1 1 d . . . . .
S1 S 0.35721(17) 0.27873(13) 0.32008(13) 0.0204(3) Uani 1 1 d . . . . .
P1 P 0.30326(16) 0.30605(13) 0.56133(13) 0.0171(3) Uani 1 1 d . . . . .
O1 O 0.3587(6) 0.0492(4) 0.7999(4) 0.0277(11) Uani 1 1 d . . . . .
H1 H 0.352777 0.037138 0.854339 0.042 Uiso 1 1 calc R U . . .
O2 O 0.3142(6) -0.1397(4) 0.7251(4) 0.0281(11) Uani 1 1 d . . . . .
H2 H 0.307516 -0.131548 0.786393 0.042 Uiso 1 1 calc R U . . .
N1 N 0.3578(5) 0.0558(4) 0.2978(4) 0.0148(10) Uani 1 1 d . . . . .
N3 N 0.4052(6) 0.1944(5) 0.1314(5) 0.0252(13) Uani 1 1 d . . . . .
H3 H 0.421063 0.140554 0.081178 0.030 Uiso 1 1 calc R U . . .
N2 N 0.3784(6) 0.0783(5) 0.2133(5) 0.0210(11) Uani 1 1 d . . . . .
C1 C 0.3399(6) -0.0413(5) 0.4026(5) 0.0162(11) Uani 1 1 d . . . . .
C2 C 0.3457(6) -0.1354(5) 0.4237(5) 0.0186(12) Uani 1 1 d . . . . .
H2B H 0.352513 -0.199267 0.370470 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3412(6) -0.1343(5) 0.5231(5) 0.0199(12) Uani 1 1 d . . . . .
H3A H 0.343770 -0.198357 0.536984 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3332(6) -0.0415(5) 0.6031(5) 0.0189(12) Uani 1 1 d . . . . .
C5 C 0.3280(6) 0.0530(5) 0.5799(5) 0.0185(12) Uani 1 1 d . . . . .
H5 H 0.322954 0.116927 0.633788 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3301(6) 0.0547(5) 0.4798(5) 0.0147(11) Uani 1 1 d . . . . .
C7 C 0.3521(6) -0.0385(5) 0.3008(5) 0.0175(12) Uani 1 1 d . . . . .
C8 C 0.3606(7) -0.1354(6) 0.2117(6) 0.0236(14) Uani 1 1 d . . . . .
H8A H 0.338061 -0.122289 0.145071 0.035 Uiso 1 1 calc R U . . .
H8B H 0.301805 -0.194815 0.207818 0.035 Uiso 1 1 calc R U . . .
H8C H 0.447361 -0.152708 0.223724 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3817(7) 0.1776(5) 0.2149(5) 0.0209(13) Uani 1 1 d . . . . .
C10 C 0.4063(8) 0.2968(6) 0.1181(6) 0.0284(16) Uani 1 1 d . . . . .
H10A H 0.461717 0.351573 0.182326 0.034 Uiso 1 1 calc R U . . .
H10B H 0.319458 0.316137 0.109194 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4535(9) 0.2938(6) 0.0239(6) 0.0329(17) Uani 1 1 d . . . . .
H11A H 0.395151 0.243332 -0.040312 0.049 Uiso 1 1 calc R U . . .
H11B H 0.538029 0.271780 0.031313 0.049 Uiso 1 1 calc R U . . .
H11C H 0.458024 0.364425 0.018955 0.049 Uiso 1 1 calc R U . . .
C12 C 0.1769(6) 0.2817(5) 0.6204(5) 0.0181(12) Uani 1 1 d . . . . .
C13 C 0.0895(6) 0.1898(6) 0.5709(6) 0.0223(13) Uani 1 1 d . . . . .
H13 H 0.101357 0.136128 0.510270 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0145(7) 0.1759(6) 0.6092(6) 0.0250(14) Uani 1 1 d . . . . .
H14 H -0.073689 0.112980 0.575044 0.030 Uiso 1 1 calc R U . . .
C15 C -0.0318(7) 0.2548(7) 0.6982(6) 0.0288(16) Uani 1 1 d . . . . .
H15 H -0.101909 0.245188 0.725787 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0535(7) 0.3471(6) 0.7461(6) 0.0278(15) Uani 1 1 d . . . . .
H16 H 0.040603 0.401273 0.805891 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1571(7) 0.3614(6) 0.7080(6) 0.0239(14) Uani 1 1 d . . . . .
H17 H 0.214760 0.425275 0.741274 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4503(6) 0.3581(5) 0.6666(5) 0.0175(12) Uani 1 1 d . . . . .
C19 C 0.4652(7) 0.3583(6) 0.7689(6) 0.0238(14) Uani 1 1 d . . . . .
H19 H 0.396355 0.330593 0.788184 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5814(7) 0.3994(6) 0.8428(6) 0.0260(15) Uani 1 1 d . . . . .
H20 H 0.592242 0.398564 0.912355 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6813(8) 0.4415(6) 0.8158(6) 0.0275(15) Uani 1 1 d . . . . .
H21 H 0.759607 0.470962 0.867277 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6675(7) 0.4410(6) 0.7139(6) 0.0259(14) Uani 1 1 d . . . . .
H22 H 0.736580 0.469330 0.695269 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5522(7) 0.3989(6) 0.6389(6) 0.0237(14) Uani 1 1 d . . . . .
H23 H 0.542749 0.397805 0.568821 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2555(7) 0.4217(5) 0.5311(5) 0.0197(12) Uani 1 1 d . . . . .
C25 C 0.3121(7) 0.5255(5) 0.5933(6) 0.0226(13) Uani 1 1 d . . . . .
H25 H 0.384162 0.537511 0.650800 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2645(8) 0.6106(6) 0.5721(6) 0.0273(15) Uani 1 1 d . . . . .
H26 H 0.304058 0.680699 0.614627 0.033 Uiso 1 1 calc R U . . .
C27 C 0.1589(8) 0.5937(6) 0.4887(6) 0.0273(15) Uani 1 1 d . . . . .
H27 H 0.125148 0.652278 0.475003 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1029(7) 0.4925(6) 0.4259(6) 0.0264(15) Uani 1 1 d . . . . .
H28 H 0.031468 0.481236 0.368137 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1503(7) 0.4065(6) 0.4466(6) 0.0242(14) Uani 1 1 d . . . . .
H29 H 0.110862 0.336719 0.402967 0.029 Uiso 1 1 calc R U . . .
B1 B 0.3333(8) -0.0432(6) 0.7162(6) 0.0212(14) Uani 1 1 d . . . . .
Cl1 Cl 0.0931(2) -0.0295(2) 0.09962(19) 0.0430(5) Uani 1 1 d . . . . .
Cl2 Cl -0.0165(2) 0.0423(2) 0.27848(18) 0.0495(6) Uani 1 1 d . . . . .
Cl3 Cl -0.1190(2) -0.1589(2) 0.1090(2) 0.0460(5) Uani 1 1 d . . . . .
C30 C -0.0476(8) -0.0279(7) 0.1418(6) 0.0335(17) Uani 1 1 d . . . . .
H30 H -0.107286 0.008438 0.103873 0.040 Uiso 1 1 calc R U . . .
Cl4 Cl 0.0505(2) 0.2765(2) 0.15950(18) 0.0449(5) Uani 1 1 d . . . . .
Cl5 Cl -0.1044(3) 0.3585(2) 0.0139(2) 0.0576(7) Uani 1 1 d . . . . .
Cl6 Cl -0.1868(2) 0.34323(19) 0.1937(2) 0.0489(6) Uani 1 1 d . . . . .
C31 C -0.1045(8) 0.2858(7) 0.0977(7) 0.0345(18) Uani 1 1 d . . . . .
H31 H -0.148869 0.212588 0.053858 0.041 Uiso 1 1 calc R U . . .
Cl7 Cl 0.33050(17) -0.06012(14) -0.02870(13) 0.0235(3) Uani 1 1 d . . . . .
H2A H 0.374(7) 0.035(6) 0.160(6) 0.014(19) Uiso 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 N1 2.033(5) . ?
Pt1 C6 2.037(6) . ?
Pt1 P1 2.2232(17) . ?
Pt1 S1 2.3557(17) . ?
S1 C9 1.719(7) . ?
P1 C12 1.821(7) . ?
P1 C24 1.825(7) . ?
P1 C18 1.832(7) . ?
O1 B1 1.356(9) . ?
O1 H1 0.8400 . ?
O2 B1 1.362(9) . ?
O2 H2 0.8400 . ?
N1 C7 1.289(8) . ?
N1 N2 1.367(8) . ?
N3 C9 1.327(9) . ?
N3 C10 1.458(9) . ?
N3 H3 0.8800 . ?
N2 C9 1.336(9) . ?
N2 H2A 0.77(8) . ?
C1 C2 1.401(9) . ?
C1 C6 1.409(8) . ?
C1 C7 1.460(9) . ?
C2 C3 1.386(9) . ?
C2 H2B 0.9500 . ?
C3 C4 1.393(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.420(9) . ?
C4 B1 1.578(10) . ?
C5 C6 1.402(9) . ?
C5 H5 0.9500 . ?
C7 C8 1.496(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.498(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.393(10) . ?
C12 C17 1.398(10) . ?
C13 C14 1.385(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.392(9) . ?
C18 C23 1.398(9) . ?
C19 C20 1.392(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.397(10) . ?
C24 C25 1.400(9) . ?
C25 C26 1.382(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
Cl1 C30 1.759(8) . ?
Cl2 C30 1.758(9) . ?
Cl3 C30 1.764(9) . ?
C30 H30 1.0000 . ?
Cl4 C31 1.752(8) . ?
Cl5 C31 1.758(9) . ?
Cl6 C31 1.761(9) . ?
C31 H31 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 C6 79.9(2) . . ?
N1 Pt1 P1 179.24(17) . . ?
C6 Pt1 P1 99.70(18) . . ?
N1 Pt1 S1 83.43(16) . . ?
C6 Pt1 S1 163.03(18) . . ?
P1 Pt1 S1 96.98(6) . . ?
C9 S1 Pt1 96.5(2) . . ?
C12 P1 C24 99.4(3) . . ?
C12 P1 C18 108.2(3) . . ?
C24 P1 C18 104.0(3) . . ?
C12 P1 Pt1 118.4(2) . . ?
C24 P1 Pt1 113.9(2) . . ?
C18 P1 Pt1 111.4(2) . . ?
B1 O1 H1 109.5 . . ?
B1 O2 H2 109.5 . . ?
C7 N1 N2 122.9(5) . . ?
C7 N1 Pt1 118.5(4) . . ?
N2 N1 Pt1 118.6(4) . . ?
C9 N3 C10 123.8(6) . . ?
C9 N3 H3 118.1 . . ?
C10 N3 H3 118.1 . . ?
C9 N2 N1 119.8(6) . . ?
C9 N2 H2A 116(6) . . ?
N1 N2 H2A 123(6) . . ?
C2 C1 C6 121.8(6) . . ?
C2 C1 C7 120.5(6) . . ?
C6 C1 C7 117.6(5) . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2B 120.4 . . ?
C1 C2 H2B 120.4 . . ?
C2 C3 C4 121.6(6) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C5 118.1(6) . . ?
C3 C4 B1 119.8(6) . . ?
C5 C4 B1 122.1(6) . . ?
C6 C5 C4 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 117.3(5) . . ?
C5 C6 Pt1 131.6(5) . . ?
C1 C6 Pt1 110.9(4) . . ?
N1 C7 C1 112.8(6) . . ?
N1 C7 C8 124.5(6) . . ?
C1 C7 C8 122.7(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N2 116.7(6) . . ?
N3 C9 S1 121.7(5) . . ?
N2 C9 S1 121.6(5) . . ?
N3 C10 C11 111.0(6) . . ?
N3 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 119.3(6) . . ?
C13 C12 P1 120.3(5) . . ?
C17 C12 P1 119.8(5) . . ?
C14 C13 C12 120.6(7) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 119.9(7) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C19 C18 C23 119.8(6) . . ?
C19 C18 P1 124.3(5) . . ?
C23 C18 P1 115.9(5) . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.3(7) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.7(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.1(7) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C29 C24 C25 118.3(6) . . ?
C29 C24 P1 118.1(5) . . ?
C25 C24 P1 123.4(5) . . ?
C26 C25 C24 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.9(7) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.2(7) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.6(7) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
O1 B1 O2 123.2(7) . . ?
O1 B1 C4 119.4(6) . . ?
O2 B1 C4 117.3(6) . . ?
Cl2 C30 Cl1 110.7(5) . . ?
Cl2 C30 Cl3 111.0(5) . . ?
Cl1 C30 Cl3 109.6(5) . . ?
Cl2 C30 H30 108.5 . . ?
Cl1 C30 H30 108.5 . . ?
Cl3 C30 H30 108.5 . . ?
Cl4 C31 Cl5 111.0(5) . . ?
Cl4 C31 Cl6 109.9(5) . . ?
Cl5 C31 Cl6 110.9(5) . . ?
Cl4 C31 H31 108.3 . . ?
Cl5 C31 H31 108.3 . . ?
Cl6 C31 H31 108.3 . . ?

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
C7 N1 N2 C9 179.2(6) . . . . ?
Pt1 N1 N2 C9 -0.1(8) . . . . ?
C6 C1 C2 C3 0.2(10) . . . . ?
C7 C1 C2 C3 176.3(6) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C2 C3 C4 B1 -177.8(6) . . . . ?
C3 C4 C5 C6 0.4(10) . . . . ?
B1 C4 C5 C6 178.9(6) . . . . ?
C4 C5 C6 C1 -1.1(9) . . . . ?
C4 C5 C6 Pt1 -176.5(5) . . . . ?
C2 C1 C6 C5 0.9(9) . . . . ?
C7 C1 C6 C5 -175.3(6) . . . . ?
C2 C1 C6 Pt1 177.2(5) . . . . ?
C7 C1 C6 Pt1 1.0(7) . . . . ?
N2 N1 C7 C1 175.2(6) . . . . ?
Pt1 N1 C7 C1 -5.5(7) . . . . ?
N2 N1 C7 C8 -3.2(10) . . . . ?
Pt1 N1 C7 C8 176.1(5) . . . . ?
C2 C1 C7 N1 -173.3(6) . . . . ?
C6 C1 C7 N1 2.9(8) . . . . ?
C2 C1 C7 C8 5.1(10) . . . . ?
C6 C1 C7 C8 -178.7(6) . . . . ?
C10 N3 C9 N2 177.1(7) . . . . ?
C10 N3 C9 S1 -3.2(10) . . . . ?
N1 N2 C9 N3 178.4(6) . . . . ?
N1 N2 C9 S1 -1.4(9) . . . . ?
Pt1 S1 C9 N3 -178.0(6) . . . . ?
Pt1 S1 C9 N2 1.8(6) . . . . ?
C9 N3 C10 C11 172.1(7) . . . . ?
C24 P1 C12 C13 114.3(6) . . . . ?
C18 P1 C12 C13 -137.5(5) . . . . ?
Pt1 P1 C12 C13 -9.5(6) . . . . ?
C24 P1 C12 C17 -57.2(6) . . . . ?
C18 P1 C12 C17 51.1(6) . . . . ?
Pt1 P1 C12 C17 179.0(5) . . . . ?
C17 C12 C13 C14 -1.6(10) . . . . ?
P1 C12 C13 C14 -173.1(5) . . . . ?
C12 C13 C14 C15 0.1(10) . . . . ?
C13 C14 C15 C16 1.3(11) . . . . ?
C14 C15 C16 C17 -1.2(11) . . . . ?
C15 C16 C17 C12 -0.4(11) . . . . ?
C13 C12 C17 C16 1.8(10) . . . . ?
P1 C12 C17 C16 173.3(6) . . . . ?
C12 P1 C18 C19 11.4(7) . . . . ?
C24 P1 C18 C19 116.4(6) . . . . ?
Pt1 P1 C18 C19 -120.5(6) . . . . ?
C12 P1 C18 C23 -169.1(5) . . . . ?
C24 P1 C18 C23 -64.1(6) . . . . ?
Pt1 P1 C18 C23 59.1(5) . . . . ?
C23 C18 C19 C20 0.1(10) . . . . ?
P1 C18 C19 C20 179.7(5) . . . . ?
C18 C19 C20 C21 1.1(11) . . . . ?
C19 C20 C21 C22 -1.5(11) . . . . ?
C20 C21 C22 C23 0.7(11) . . . . ?
C21 C22 C23 C18 0.6(11) . . . . ?
C19 C18 C23 C22 -1.0(10) . . . . ?
P1 C18 C23 C22 179.4(6) . . . . ?
C12 P1 C24 C29 -73.6(6) . . . . ?
C18 P1 C24 C29 174.8(6) . . . . ?
Pt1 P1 C24 C29 53.4(6) . . . . ?
C12 P1 C24 C25 101.0(6) . . . . ?
C18 P1 C24 C25 -10.6(7) . . . . ?
Pt1 P1 C24 C25 -132.0(6) . . . . ?
C29 C24 C25 C26 0.5(11) . . . . ?
P1 C24 C25 C26 -174.1(6) . . . . ?
C24 C25 C26 C27 0.4(11) . . . . ?
C25 C26 C27 C28 -1.2(11) . . . . ?
C26 C27 C28 C29 1.1(11) . . . . ?
C27 C28 C29 C24 -0.2(11) . . . . ?
C25 C24 C29 C28 -0.6(11) . . . . ?
P1 C24 C29 C28 174.3(6) . . . . ?
C3 C4 B1 O1 162.9(7) . . . . ?
C5 C4 B1 O1 -15.6(10) . . . . ?
C3 C4 B1 O2 -13.7(10) . . . . ?
C5 C4 B1 O2 167.8(6) . . . . ?

_refine_diff_density_max         2.557
_refine_diff_density_min         -3.099
_refine_diff_density_rms         0.283



####################################################################### 
# 
# 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_19VAA020_0m
_database_code_depnum_ccdc_archive 'CCDC 2309646'
loop_
_audit_author_name
_audit_author_address
'FRANCISCO REIGOSA'
;Universidad de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         
'C40 H50 B4 N12 O8 Pt4 S4, 2(H2 O), 2(O), 2(C3 O)'
_chemical_formula_sum            'C46 H54 B4 N12 O14 Pt4 S4'
_chemical_formula_weight         1967.014
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57893 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.68830 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P c a n'
_space_group_name_Hall           '-P 2n 2ab (y,-x,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z+1/2
3 -x+1/2,y+1/2,-z
4 -x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x,y,z-1/2
7 x-1/2,-y-1/2,z
8 x-1/2,y-1/2,-z-1/2

_symmetry_Int_Tables_number      60
_cell_length_a                   14.9082(5)
_cell_length_b                   19.3315(8)
_cell_length_c                   20.7555(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5981.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.974
_cell_measurement_theta_min      2.613
_exptl_absorpt_coefficient_mu    9.534
_exptl_absorpt_correction_T_max  0.4665
_exptl_absorpt_correction_T_min  0.2657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.5696.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3737.091
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            288917
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9983
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.61
_diffrn_ambient_temperature      100.00
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              -25
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                5784
_reflns_number_total             7476
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.0794
_refine_diff_density_min         -1.6390
_refine_diff_density_rms         0.2576
_refine_ls_d_res_high            0.7476
_refine_ls_d_res_low             7.7943
_refine_ls_goodness_of_fit_ref   1.1332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.1332
_refine_ls_shift/su_max          -0.0430
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+50.4670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1317
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N7(H7), C17(H17), C19(H19), C22(H22), N24(H24), C10(H10), C0aa(H0aa),
 C16(H16)
2.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C25(H25a,H25b,H25c), C28(H28a,H28b,H28c), C5(H5a,H5b,H5c)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5), O6(H6a), O0aa(H0ab)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Pt2 Pt 0.34440(4) 0.42909(4) 0.30138(4) 0.0408(4) Uani 1.000000 .
S3 S 0.24566(12) 0.48161(11) 0.37367(11) 0.0424(5) Uani 1.000000 .
S4 S 0.24404(13) 0.37460(12) 0.23420(11) 0.0462(5) Uani 1.000000 .
Pt1 Pt 0.14580(4) 0.44913(4) 0.17957(4) 0.0370(4) Uani 1.000000 .
N5 N 0.4377(4) 0.4779(4) 0.3535(4) 0.0427(16) Uani 1.000000 .
N6 N 0.4166(5) 0.5268(4) 0.3998(4) 0.0457(17) Uani 1.000000 .
H6 H 0.4577(5) 0.5499(4) 0.4214(4) 0.055(2) Uiso 1.000000 R
N7 N 0.3025(5) 0.5846(4) 0.4488(4) 0.0493(18) Uani 1.000000 .
H7 H 0.2449(5) 0.5875(4) 0.4574(4) 0.059(2) Uiso 1.000000 R
N10 N 0.0509(4) 0.3966(4) 0.2257(3) 0.0410(15) Uani 1.000000 .
C11 C 0.0369(5) 0.4916(4) 0.1381(4) 0.0405(18) Uani 1.000000 .
N12 N 0.0692(5) 0.3489(4) 0.2727(3) 0.0447(16) Uani 1.000000 .
C14 C -0.0434(5) 0.4621(5) 0.1623(4) 0.045(2) Uani 1.000000 .
C15 C 0.1555(6) 0.3389(5) 0.2815(5) 0.052(2) Uani 1.000000 .
C16 C 0.0300(5) 0.5394(5) 0.0889(4) 0.0427(18) Uani 1.000000 .
C17 C 0.6193(6) 0.3894(5) 0.2696(5) 0.052(2) Uani 1.000000 .
H17 H 0.6725(6) 0.4069(5) 0.2888(5) 0.062(3) Uiso 1.000000 R
C18 C 0.4552(5) 0.3891(4) 0.2600(5) 0.046(2) Uani 1.000000 .
C19 C 0.4644(5) 0.3395(5) 0.2130(4) 0.0445(19) Uani 1.000000 .
H19 H 0.4120(5) 0.3217(5) 0.1930(4) 0.053(2) Uiso 1.000000 R
C20 C 0.5349(5) 0.4148(5) 0.2897(5) 0.048(2) Uani 1.000000 .
C21 C 0.5222(5) 0.4654(5) 0.3409(5) 0.049(2) Uani 1.000000 .
C22 C -0.1256(5) 0.4815(5) 0.1368(5) 0.052(2) Uani 1.000000 .
H22 H -0.1792(5) 0.4615(5) 0.1531(5) 0.062(3) Uiso 1.000000 R
C23 C -0.1075(5) 0.3742(6) 0.2466(5) 0.054(2) Uani 1.000000 .
H23a H -0.100(3) 0.3240(6) 0.243(3) 0.081(3) Uiso 1.000000 GR
H23b H -0.107(3) 0.387(3) 0.2923(9) 0.081(3) Uiso 1.000000 GR
H23c H -0.1645(6) 0.388(3) 0.227(2) 0.081(3) Uiso 1.000000 GR
N24 N 0.1785(7) 0.2971(5) 0.3277(4) 0.065(2) Uani 1.000000 .
H24 H 0.2360(7) 0.2895(5) 0.3340(4) 0.078(3) Uiso 1.000000 R
C25 C 0.5960(6) 0.5016(6) 0.3764(5) 0.059(3) Uani 1.000000 .
H25a H 0.596(3) 0.5507(10) 0.365(3) 0.088(4) Uiso 1.000000 GR
H25b H 0.586(3) 0.497(3) 0.4229(5) 0.088(4) Uiso 1.000000 GR
H25c H 0.6538(7) 0.481(3) 0.365(3) 0.088(4) Uiso 1.000000 GR
C28 C 0.3623(6) 0.6327(5) 0.4785(5) 0.053(2) Uani 1.000000 .
H28a H 0.396(3) 0.658(3) 0.4452(5) 0.079(3) Uiso 1.000000 GR
H28b H 0.3278(7) 0.666(2) 0.504(3) 0.079(3) Uiso 1.000000 GR
H28c H 0.404(3) 0.6077(6) 0.506(3) 0.079(3) Uiso 1.000000 GR
C29 C -0.0517(5) 0.5595(5) 0.0629(4) 0.046(2) Uani 1.000000 .
C30 C 0.3300(6) 0.5358(5) 0.4088(5) 0.050(2) Uani 1.000000 .
O3 O -0.1341(4) 0.6382(4) -0.0151(3) 0.0511(15) Uani 1.000000 .
H3 H -0.1250(9) 0.662(5) -0.048(3) 0.077(2) Uiso 1.000000 GR
O5 O 0.4721(4) 0.2290(3) 0.1203(3) 0.0514(15) Uani 1.000000 .
H5 H 0.4820(10) 0.201(4) 0.090(4) 0.077(2) Uiso 1.000000 GR
O6 O 0.0211(4) 0.6413(4) -0.0208(4) 0.0610(18) Uani 1.000000 .
H6a H 0.0669(6) 0.622(5) -0.006(5) 0.092(3) Uiso 1.000000 GR
C8 C 0.5486(5) 0.3142(5) 0.1935(4) 0.0446(19) Uani 1.000000 .
C9 C -0.0316(5) 0.4098(5) 0.2126(4) 0.0433(19) Uani 1.000000 .
C10 C 0.6250(5) 0.3405(5) 0.2231(5) 0.051(2) Uani 1.000000 .
H10 H 0.6823(5) 0.3237(5) 0.2106(5) 0.061(3) Uiso 1.000000 R
C0aa C -0.1298(5) 0.5298(5) 0.0877(5) 0.051(2) Uani 1.000000 .
H0aa H -0.1865(5) 0.5429(5) 0.0707(5) 0.061(3) Uiso 1.000000 R
B13 B 0.5516(6) 0.2576(5) 0.1404(5) 0.047(2) Uani 1.000000 .
B14 B -0.0546(7) 0.6132(6) 0.0072(6) 0.052(2) Uani 1.000000 .
O0aa O 0.6267(4) 0.2345(3) 0.1100(3) 0.0495(15) Uani 1.000000 .
H0ab H 0.6698(18) 0.261(3) 0.118(5) 0.074(2) Uiso 1.000000 GR
C5 C 0.1132(9) 0.2614(7) 0.3707(6) 0.088(5) Uani 1.000000 .
H5a H 0.075(5) 0.231(4) 0.3450(10) 0.133(7) Uiso 1.000000 GR
H5b H 0.1457(9) 0.234(4) 0.403(3) 0.133(7) Uiso 1.000000 GR
H5c H 0.076(5) 0.2959(7) 0.392(4) 0.133(7) Uiso 1.000000 GR
O1 O 0.2861(4) 0.2033(4) 0.1178(4) 0.071(2) Uani 1.000000 .
H1a H 0.309(9) 0.238(5) 0.139(5) 0.106(3) Uiso 1.000000 G
H1b H 0.314(8) 0.204(6) 0.081(3) 0.106(3) Uiso 1.000000 G
O2 O 0.2000(8) 0.3868(8) 0.5129(7) 0.156(6) Uani 1.000000 .
O4 O 0.2772(11) 0.2968(7) 0.4599(8) 0.161(6) Uani 1.000000 .
C2 C 0.3678(10) 0.2855(10) 0.4306(8) 0.096(5) Uani 1.000000 .
C4 C 0.3826(13) 0.2349(11) 0.3736(11) 0.134(7) Uani 1.000000 .
C1 C 0.4349(15) 0.3210(15) 0.4621(12) 0.183(12) Uani 1.000000 .
H16 H 0.0833(5) 0.5593(5) 0.0722(4) 0.051(2) Uiso 1.000000 R

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Pt2 -0.00000007(3) -0.000000036(14) 0.000000048(14) -0.000000023(12)
0.000000050(9) -0.000000078(13) 0.00000009(2) -0.000000093(11) -0.000000096(11)
0.00000010(2)
Pt1 -0.00000012(3) -0.000000056(14) 0.000000006(13) -0.000000051(12)
0.000000063(8) -0.000000053(11) -0.00000014(2) 0.000000002(10) 0.000000011(10)
0.000000117(19)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Pt2 -0.000000011(2) -0.0000000003(7) 0.0000000002(7) -0.0000000044(5)
0.0000000002(3) -0.0000000039(5) 0.0000000006(6) -0.0000000009(3)
-0.0000000008(3) 0.0000000006(6) -0.0000000010(11) 0.0000000013(5)
0.0000000061(4) 0.0000000021(5) 0.0000000040(12)
Pt1 -0.0000000110(19) -0.0000000005(7) -0.0000000007(7) -0.0000000039(5)
0.0000000007(3) -0.0000000040(4) -0.0000000010(6) -0.0000000006(3)
0.0000000004(3) 0.0000000016(5) 0.0000000001(11) -0.0000000013(5)
0.0000000051(3) -0.0000000007(4) -0.0000000004(9)


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
Pt2 S3 2.334(2) . ?
Pt2 S4 2.300(2) . ?
Pt2 N5 1.999(7) . ?
Pt2 C18 2.015(8) . ?
S3 Pt1 2.287(2) 2_565 ?
S3 C30 1.792(9) . ?
S4 Pt1 2.347(2) . ?
S4 C15 1.785(10) . ?
Pt1 N10 1.988(7) . ?
Pt1 C11 2.013(8) . ?
N5 N6 1.384(10) . ?
N5 C21 1.309(10) . ?
N6 H6 0.8800 . ?
N6 C30 1.316(11) . ?
N7 H7 0.8800 . ?
N7 C28 1.429(11) . ?
N7 C30 1.321(12) . ?
N10 N12 1.369(10) . ?
N10 C9 1.286(10) . ?
C11 C14 1.418(11) . ?
C11 C16 1.380(12) . ?
N12 C15 1.315(11) . ?
C14 C22 1.387(12) . ?
C14 C9 1.463(13) . ?
C15 N24 1.299(12) . ?
C16 C29 1.387(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C20 1.413(11) . ?
C17 C10 1.354(13) . ?
C18 C19 1.374(13) . ?
C18 C20 1.428(12) . ?
C19 H19 0.9500 . ?
C19 C8 1.406(11) . ?
C20 C21 1.457(14) . ?
C21 C25 1.498(12) . ?
C22 H22 0.9500 . ?
C22 C0aa 1.384(13) . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C23 C9 1.500(12) . ?
N24 H24 0.8800 . ?
N24 C5 1.490(15) . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C29 C0aa 1.397(12) . ?
C29 B14 1.555(15) . ?
O3 H3 0.8400 . ?
O3 B14 1.361(12) . ?
O5 H5 0.8400 . ?
O5 B13 1.373(11) . ?
O6 H6a 0.8400 . ?
O6 B14 1.381(12) . ?
C8 C10 1.390(12) . ?
C8 B13 1.553(14) . ?
C10 H10 0.9500 . ?
C0aa H0aa 0.9500 . ?
B13 O0aa 1.362(11) . ?
O0aa H0ab 0.8400 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
O1 H1a 0.8703 . ?
O1 H1b 0.8698 . ?
O4 C2 1.50(2) . ?
C2 C4 1.55(2) . ?
C2 C1 1.38(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
S4 Pt2 S3 100.29(8) . . ?
N5 Pt2 S3 83.4(2) . . ?
N5 Pt2 S4 175.4(2) . . ?
C18 Pt2 S3 163.2(3) . . ?
C18 Pt2 S4 95.7(3) . . ?
C18 Pt2 N5 80.9(3) . . ?
Pt1 S3 Pt2 110.77(10) 2_565 . ?
C30 S3 Pt2 94.2(3) . . ?
C30 S3 Pt1 108.2(3) . 2_565 ?
Pt1 S4 Pt2 114.69(10) . . ?
C15 S4 Pt2 108.9(3) . . ?
C15 S4 Pt1 92.4(3) . . ?
S4 Pt1 S3 100.76(8) . 2_565 ?
N10 Pt1 S3 174.5(2) . 2_565 ?
N10 Pt1 S4 84.1(2) . . ?
C11 Pt1 S3 94.6(3) . 2_565 ?
C11 Pt1 S4 163.9(3) . . ?
C11 Pt1 N10 80.8(3) . . ?
N6 N5 Pt2 122.7(5) . . ?
C21 N5 Pt2 118.3(6) . . ?
C21 N5 N6 118.9(7) . . ?
H6 N6 N5 122.8(4) . . ?
C30 N6 N5 114.3(7) . . ?
C30 N6 H6 122.8(5) . . ?
C28 N7 H7 118.6(5) . . ?
C30 N7 H7 118.6(5) . . ?
C30 N7 C28 122.9(8) . . ?
N12 N10 Pt1 123.1(5) . . ?
C9 N10 Pt1 118.5(6) . . ?
C9 N10 N12 118.4(7) . . ?
C14 C11 Pt1 111.4(6) . . ?
C16 C11 Pt1 130.5(6) . . ?
C16 C11 C14 117.9(7) . . ?
C15 N12 N10 113.2(7) . . ?
C22 C14 C11 120.1(9) . . ?
C9 C14 C11 115.5(7) . . ?
C9 C14 C22 124.4(8) . . ?
N12 C15 S4 126.2(7) . . ?
N24 C15 S4 116.8(8) . . ?
N24 C15 N12 117.0(9) . . ?
C29 C16 C11 122.8(8) . . ?
H16 C16 C11 118.6(4) . . ?
H16 C16 C29 118.6(5) . . ?
C20 C17 H17 119.7(5) . . ?
C10 C17 H17 119.7(5) . . ?
C10 C17 C20 120.6(8) . . ?
C19 C18 Pt2 130.7(6) . . ?
C20 C18 Pt2 111.4(7) . . ?
C20 C18 C19 117.7(8) . . ?
H19 C19 C18 118.8(5) . . ?
C8 C19 C18 122.4(8) . . ?
C8 C19 H19 118.8(5) . . ?
C18 C20 C17 119.5(8) . . ?
C21 C20 C17 124.3(8) . . ?
C21 C20 C18 116.1(7) . . ?
C20 C21 N5 113.2(8) . . ?
C25 C21 N5 121.5(9) . . ?
C25 C21 C20 125.3(8) . . ?
H22 C22 C14 119.9(6) . . ?
C0aa C22 C14 120.2(8) . . ?
C0aa C22 H22 119.9(5) . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C9 C23 H23a 109.5 . . ?
C9 C23 H23b 109.5 . . ?
C9 C23 H23c 109.5 . . ?
H24 N24 C15 118.1(6) . . ?
C5 N24 C15 123.8(10) . . ?
C5 N24 H24 118.1(6) . . ?
H25a C25 C21 109.5 . . ?
H25b C25 C21 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C21 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H28a C28 N7 109.5 . . ?
H28b C28 N7 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 N7 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C0aa C29 C16 118.2(8) . . ?
B14 C29 C16 120.1(8) . . ?
B14 C29 C0aa 121.7(8) . . ?
N6 C30 S3 123.6(7) . . ?
N7 C30 S3 117.1(7) . . ?
N7 C30 N6 119.2(8) . . ?
B14 O3 H3 109.5 . . ?
B13 O5 H5 109.5 . . ?
B14 O6 H6a 109.5 . . ?
C10 C8 C19 118.5(8) . . ?
B13 C8 C19 118.3(8) . . ?
B13 C8 C10 123.2(8) . . ?
C14 C9 N10 113.7(7) . . ?
C23 C9 N10 122.0(8) . . ?
C23 C9 C14 124.3(7) . . ?
C8 C10 C17 121.2(8) . . ?
H10 C10 C17 119.4(5) . . ?
H10 C10 C8 119.4(5) . . ?
C29 C0aa C22 120.7(8) . . ?
H0aa C0aa C22 119.6(5) . . ?
H0aa C0aa C29 119.6(5) . . ?
C8 B13 O5 118.3(8) . . ?
O0aa B13 O5 115.9(9) . . ?
O0aa B13 C8 125.7(8) . . ?
O3 B14 C29 120.9(9) . . ?
O6 B14 C29 123.5(8) . . ?
O6 B14 O3 115.5(9) . . ?
H0ab O0aa B13 109.5 . . ?
H5a C5 N24 109.5 . . ?
H5b C5 N24 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 N24 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H1b O1 H1a 104.5 . . ?
C4 C2 O4 122.0(15) . . ?
C1 C2 O4 112.9(19) . . ?
C1 C2 C4 125.0(19) . . ?

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
Pt2 N5 N6 C30 3.3(7) . . . . ?
Pt2 N5 C21 C20 -1.3(7) . . . . ?
Pt2 N5 C21 C25 178.1(7) . . . . ?
Pt2 C18 C19 C8 -175.0(8) . . . . ?
Pt2 C18 C20 C17 176.4(7) . . . . ?
Pt2 C18 C20 C21 -2.3(7) . . . . ?
S3 C30 N6 N5 8.7(9) . . . . ?
S3 C30 N7 C28 -178.0(7) . . . . ?
S4 C15 N12 N10 -6.0(10) . . . . ?
S4 C15 N24 C5 -178.4(9) . . . . ?
Pt1 N10 N12 C15 -3.6(7) . . . . ?
Pt1 N10 C9 C14 1.8(6) . . . . ?
Pt1 N10 C9 C23 -178.0(6) . . . . ?
Pt1 C11 C14 C22 -176.0(6) . . . . ?
Pt1 C11 C14 C9 1.9(6) . . . . ?
Pt1 C11 C16 C29 175.1(8) . . . . ?
N5 N6 C30 N7 -175.4(8) . . . . ?
N5 C21 C20 C17 -176.2(8) . . . . ?
N5 C21 C20 C18 2.4(10) . . . . ?
N6 C30 N7 C28 5.9(12) . . . . ?
N10 N12 C15 N24 176.4(8) . . . . ?
N10 C9 C14 C11 -2.5(9) . . . . ?
N10 C9 C14 C22 175.3(8) . . . . ?
C11 C14 C22 C0aa -0.1(10) . . . . ?
C11 C14 C9 C23 177.3(8) . . . . ?
C11 C16 C29 C0aa -0.1(11) . . . . ?
C11 C16 C29 B14 -179.6(9) . . . . ?
N12 C15 N24 C5 -0.6(13) . . . . ?
C14 C22 C0aa C29 0.3(12) . . . . ?
C16 C29 C0aa C22 -0.2(11) . . . . ?
C16 C29 B14 O3 -174.1(9) . . . . ?
C16 C29 B14 O6 2.7(10) . . . . ?
C17 C20 C18 C19 0.8(11) . . . . ?
C17 C20 C21 C25 4.4(12) . . . . ?
C17 C10 C8 C19 -0.2(12) . . . . ?
C17 C10 C8 B13 -179.5(9) . . . . ?
C18 C19 C8 C10 0.1(10) . . . . ?
C18 C19 C8 B13 179.4(9) . . . . ?
C18 C20 C21 C25 -177.0(9) . . . . ?
C19 C8 B13 O5 -7.6(9) . . . . ?
C19 C8 B13 O0aa 170.6(8) . . . . ?
C22 C0aa C29 B14 179.3(9) . . . . ?
O5 B13 C8 C10 171.7(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
