# Electronic Supplementary Material (ESI) for Metallomics.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ar3bbt
_database_code_depnum_ccdc_archive 'CCDC 1894193'
loop_
_audit_author_name
_audit_author_address
'Giorgio Pelosi'
;University of Parma
Italy
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;
_audit_creation_date             2019-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H40 N6 Pt S2, 2(C2 H6 O S)'
_chemical_formula_sum            'C26 H52 N6 O2 Pt S4'
_chemical_formula_weight         804.06
_chemical_absolute_configuration syn
_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'
S S 0.1246 0.1234 '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'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.189
_cell_length_b                   12.221
_cell_length_c                   12.196
_cell_angle_alpha                86.03
_cell_angle_beta                 75.35
_cell_angle_gamma                79.55
_cell_volume                     877.4
_cell_formula_units_Z            1
_cell_measurement_reflns_used    118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.267
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2007/4 (Bruker,2007/4) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0554 after correction.
The Ratio of minimum to maximum transmission is 0.5375.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             408
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12082
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.555
_diffrn_reflns_theta_min         1.695
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                8584
_reflns_number_total             8671
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.526
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Flack x determined using 4048 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.065(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.051
_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)+(0.0314P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C3(H3A,H3B), C17(H17A,H17B), C16(H16A,H16B), C5(H5A,H5B),
 C6(H6A,H6B)
2.c Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C)
2.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C2(H2), C7(H7), C18(H18)
2.e X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N4(H4A,H4B)
2.f Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C22(H22A,H22B,
 H22C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.7015(2) 0.26178(10) 0.19865(12) 0.02797(8) Uani 1 1 d . . . . .
S1 S 0.5933(6) 0.1081(3) 0.1453(3) 0.0310(8) Uani 1 1 d . . . . .
S2 S 0.7987(8) 0.4143(3) 0.2613(4) 0.0398(10) Uani 1 1 d . . . . .
S3 S 1.1212(9) -0.3233(4) 0.3314(4) 0.0460(10) Uani 1 1 d . . . A -1
S4 S 1.2498(8) -0.1516(3) 0.0887(4) 0.0398(9) Uani 1 1 d . . . B -1
N3 N 0.8765(17) 0.1464(10) 0.2872(11) 0.029(3) Uani 1 1 d . . . . .
O1 O 1.509(2) -0.1820(9) 0.0669(10) 0.040(2) Uani 1 1 d . . . . .
N6 N 0.528(2) 0.3757(9) 0.1119(10) 0.034(3) Uani 1 1 d . . . . .
O2 O 0.862(2) -0.2969(10) 0.3574(11) 0.049(3) Uani 1 1 d . . . . .
N2 N 0.852(2) 0.0359(10) 0.2957(12) 0.029(2) Uani 1 1 d . . . . .
N5 N 0.538(3) 0.4913(12) 0.1172(13) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.720(3) 0.0108(12) 0.2354(13) 0.029(3) Uani 1 1 d . . . . .
N1 N 0.681(2) -0.0922(10) 0.2350(12) 0.039(3) Uani 1 1 d . . . . .
H1A H 0.7423 -0.1439 0.2746 0.047 Uiso 1 1 calc R . . . .
H1B H 0.5943 -0.1073 0.1951 0.047 Uiso 1 1 calc R . . . .
C12 C 0.659(3) 0.5115(13) 0.1826(13) 0.034(3) Uani 1 1 d . . . . .
C13 C 0.411(3) 0.3548(16) 0.0449(16) 0.047(4) Uani 1 1 d . . . . .
H13 H 0.4148 0.2803 0.0323 0.057 Uiso 1 1 calc R . . . .
N4 N 0.675(3) 0.6207(11) 0.1902(14) 0.054(4) Uani 1 1 d . . . . .
H4A H 0.6068 0.6714 0.1525 0.065 Uiso 1 1 calc R . . . .
H4B H 0.7542 0.6387 0.2329 0.065 Uiso 1 1 calc R . . . .
C23 C 1.179(3) -0.4467(13) 0.4130(16) 0.043(3) Uani 1 1 d . . . . .
H23A H 1.3403 -0.4690 0.4012 0.064 Uiso 1 1 calc R . . A .
H23B H 1.1126 -0.4327 0.4919 0.064 Uiso 1 1 calc R . . . .
H23C H 1.1165 -0.5050 0.3899 0.064 Uiso 1 1 calc R . . . .
C2 C 1.026(3) 0.1704(13) 0.3361(13) 0.034(3) Uani 1 1 d . . . . .
H2 H 1.0616 0.2417 0.3251 0.041 Uiso 1 1 calc R . . . .
C25 C 1.190(3) -0.0317(14) 0.0056(17) 0.050(4) Uani 1 1 d . . . . .
H25A H 1.0285 -0.0104 0.0173 0.074 Uiso 1 1 calc R . . B .
H25B H 1.2511 0.0279 0.0272 0.074 Uiso 1 1 calc R . . . .
H25C H 1.2566 -0.0471 -0.0730 0.074 Uiso 1 1 calc R . . . .
C14 C 0.271(3) 0.4383(12) -0.0147(14) 0.042(4) Uani 1 1 d . . . . .
H14A H 0.3503 0.5004 -0.0407 0.051 Uiso 1 1 calc R . . . .
H14B H 0.1298 0.4666 0.0389 0.051 Uiso 1 1 calc R . . . .
C3 C 1.136(3) 0.0936(13) 0.4052(15) 0.051(4) Uani 1 1 d . . . . .
H3A H 1.2367 0.0357 0.3574 0.061 Uiso 1 1 calc R . . . .
H3B H 1.0227 0.0586 0.4587 0.061 Uiso 1 1 calc R . . . .
C24 C 1.192(4) -0.2240(17) 0.4100(19) 0.063(5) Uani 1 1 d . . . . .
H24A H 1.3534 -0.2344 0.3986 0.095 Uiso 1 1 calc R . . A .
H24B H 1.1378 -0.1504 0.3848 0.095 Uiso 1 1 calc R . . . .
H24C H 1.1225 -0.2336 0.4891 0.095 Uiso 1 1 calc R . . . .
C26 C 1.174(3) -0.2533(15) 0.0134(17) 0.049(4) Uani 1 1 d . . . . .
H26A H 1.0131 -0.2401 0.0227 0.074 Uiso 1 1 calc R . . B .
H26B H 1.2483 -0.2481 -0.0657 0.074 Uiso 1 1 calc R . . . .
H26C H 1.2212 -0.3262 0.0427 0.074 Uiso 1 1 calc R . . . .
C15 C 0.215(2) 0.3916(11) -0.1177(12) 0.055(3) Uani 1 1 d . . . . .
H15 H 0.3532 0.3794 -0.1793 0.066 Uiso 1 1 calc R . . . .
C17 C -0.074(3) 0.4758(12) -0.2319(18) 0.091(6) Uani 1 1 d . . . . .
H17A H -0.1565 0.4146 -0.2079 0.109 Uiso 1 1 calc R . . . .
H17B H 0.0336 0.4565 -0.3037 0.109 Uiso 1 1 calc R . . . .
C16 C 0.043(4) 0.4876(17) -0.154(2) 0.121(10) Uani 1 1 d . . . . .
H16A H -0.0689 0.5123 -0.0849 0.145 Uiso 1 1 calc R . . . .
H16B H 0.1250 0.5487 -0.1808 0.145 Uiso 1 1 calc R . . . .
C5 C 1.3905(19) 0.0470(11) 0.5380(8) 0.035(2) Uani 1 1 d . . . . .
H5A H 1.4785 -0.0102 0.4856 0.042 Uiso 1 1 calc R . . . .
H5B H 1.2757 0.0142 0.5931 0.042 Uiso 1 1 calc R . . . .
C11 C 1.1176(17) 0.2332(8) 0.5489(8) 0.043(2) Uani 1 1 d . . . . .
H11A H 1.0426 0.2869 0.5035 0.064 Uiso 1 1 calc GR . . . .
H11B H 1.2037 0.2694 0.5862 0.064 Uiso 1 1 calc GR . . . .
H11C H 1.0066 0.2004 0.6047 0.064 Uiso 1 1 calc GR . . . .
C7 C 1.690(2) -0.0075(10) 0.6498(10) 0.049(2) Uani 1 1 d . . . . .
H7 H 1.7209 -0.0736 0.6109 0.059 Uiso 1 1 calc R . . . .
C4 C 1.2765(18) 0.1425(9) 0.4730(9) 0.037(2) Uani 1 1 d . . . . .
H4 H 1.3943 0.1763 0.4194 0.044 Uiso 1 1 calc R . . . .
C8 C 1.770(2) -0.0102(14) 0.7402(10) 0.048(3) Uani 1 1 d . . . . .
C10 C 1.739(3) 0.0869(13) 0.8127(11) 0.064(3) Uani 1 1 d . . . . .
H10A H 1.8810 0.1120 0.8027 0.096 Uiso 1 1 calc GR . . . .
H10B H 1.6846 0.0657 0.8907 0.096 Uiso 1 1 calc GR . . . .
H10C H 1.6306 0.1460 0.7916 0.096 Uiso 1 1 calc GR . . . .
C9 C 1.911(3) -0.1163(13) 0.7733(13) 0.072(4) Uani 1 1 d . . . . .
H9A H 1.8395 -0.1398 0.8485 0.108 Uiso 1 1 calc GR . . . .
H9B H 2.0596 -0.1030 0.7714 0.108 Uiso 1 1 calc GR . . . .
H9C H 1.9213 -0.1735 0.7211 0.108 Uiso 1 1 calc GR . . . .
C6 C 1.5520(19) 0.0918(10) 0.6011(10) 0.047(2) Uani 1 1 d . . . . .
H6A H 1.6529 0.1341 0.5482 0.056 Uiso 1 1 calc R . . . .
H6B H 1.4619 0.1403 0.6617 0.056 Uiso 1 1 calc R . . . .
C22 C 0.119(2) 0.2847(10) -0.0933(11) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.2294 0.2269 -0.0718 0.094 Uiso 1 1 calc GR . . . .
H22B H 0.0830 0.2635 -0.1600 0.094 Uiso 1 1 calc GR . . . .
H22C H -0.0154 0.2957 -0.0327 0.094 Uiso 1 1 calc GR . . . .
C19 C -0.360(2) 0.5878(13) -0.3228(15) 0.069(4) Uani 1 1 d . . . . .
C18 C -0.240(3) 0.5795(12) -0.2501(19) 0.090(6) Uani 1 1 d . . . . .
H18 H -0.2555 0.6407 -0.2058 0.108 Uiso 1 1 calc R . . . .
C20 C -0.364(3) 0.4946(16) -0.3930(17) 0.087(5) Uani 1 1 d . . . . .
H20A H -0.2645 0.4298 -0.3754 0.130 Uiso 1 1 calc GR . . . .
H20B H -0.3156 0.5147 -0.4717 0.130 Uiso 1 1 calc GR . . . .
H20C H -0.5158 0.4788 -0.3774 0.130 Uiso 1 1 calc GR . . . .
C21 C -0.502(4) 0.6970(15) -0.3441(19) 0.100(6) Uani 1 1 d . . . . .
H21A H -0.4851 0.7523 -0.2961 0.150 Uiso 1 1 calc GR . . . .
H21B H -0.6584 0.6887 -0.3278 0.150 Uiso 1 1 calc GR . . . .
H21C H -0.4531 0.7199 -0.4220 0.150 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.290(4) . ?
Pt1 S2 2.293(4) . ?
Pt1 N3 2.039(12) . ?
Pt1 N6 2.010(12) . ?
S1 C1 1.777(15) . ?
S2 C12 1.725(16) . ?
S3 O2 1.530(14) . ?
S3 C23 1.781(16) . ?
S3 C24 1.77(2) . ?
S4 O1 1.539(13) . ?
S4 C25 1.761(17) . ?
S4 C26 1.786(19) . ?
N3 N2 1.379(17) . ?
N3 C2 1.302(19) . ?
N6 N5 1.433(19) . ?
N6 C13 1.28(2) . ?
N2 C1 1.31(2) . ?
N5 C12 1.29(2) . ?
C1 N1 1.325(19) . ?
C12 N4 1.37(2) . ?
C13 C14 1.49(2) . ?
C2 C3 1.42(3) . ?
C14 C15 1.55(2) . ?
C3 C4 1.55(2) . ?
C15 C16 1.55(2) . ?
C15 C22 1.513(17) . ?
C17 C16 1.36(3) . ?
C17 C18 1.52(2) . ?
C5 C4 1.531(17) . ?
C5 C6 1.593(16) . ?
C11 C4 1.529(14) . ?
C7 C8 1.315(17) . ?
C7 C6 1.527(15) . ?
C8 C10 1.485(19) . ?
C8 C9 1.516(19) . ?
C19 C18 1.28(2) . ?
C19 C20 1.48(2) . ?
C19 C21 1.50(2) . ?

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 177.1(2) . . ?
N3 Pt1 S1 82.8(3) . . ?
N3 Pt1 S2 96.1(3) . . ?
N6 Pt1 S1 97.2(4) . . ?
N6 Pt1 S2 83.8(4) . . ?
N6 Pt1 N3 179.8(7) . . ?
C1 S1 Pt1 96.6(5) . . ?
C12 S2 Pt1 96.1(6) . . ?
O2 S3 C23 104.3(8) . . ?
O2 S3 C24 103.6(9) . . ?
C24 S3 C23 100.5(10) . . ?
O1 S4 C25 107.4(8) . . ?
O1 S4 C26 104.1(8) . . ?
C25 S4 C26 100.2(10) . . ?
N2 N3 Pt1 122.3(9) . . ?
C2 N3 Pt1 122.6(10) . . ?
C2 N3 N2 115.0(12) . . ?
N5 N6 Pt1 120.1(10) . . ?
C13 N6 Pt1 125.8(12) . . ?
C13 N6 N5 114.1(14) . . ?
C1 N2 N3 114.2(12) . . ?
C12 N5 N6 113.8(14) . . ?
N2 C1 S1 123.5(11) . . ?
N2 C1 N1 121.1(13) . . ?
N1 C1 S1 115.4(12) . . ?
N5 C12 S2 126.1(13) . . ?
N5 C12 N4 116.3(15) . . ?
N4 C12 S2 117.6(13) . . ?
N6 C13 C14 126.4(16) . . ?
N3 C2 C3 123.4(14) . . ?
C13 C14 C15 113.8(13) . . ?
C2 C3 C4 116.0(12) . . ?
C14 C15 C16 103.8(14) . . ?
C22 C15 C14 114.8(12) . . ?
C22 C15 C16 111.3(12) . . ?
C16 C17 C18 114.0(16) . . ?
C17 C16 C15 123.2(19) . . ?
C4 C5 C6 110.2(9) . . ?
C8 C7 C6 127.5(12) . . ?
C5 C4 C3 108.4(10) . . ?
C11 C4 C3 108.2(9) . . ?
C11 C4 C5 113.9(8) . . ?
C7 C8 C10 124.1(13) . . ?
C7 C8 C9 119.8(14) . . ?
C10 C8 C9 116.1(11) . . ?
C7 C6 C5 108.8(9) . . ?
C18 C19 C20 123.5(16) . . ?
C18 C19 C21 120.6(16) . . ?
C20 C19 C21 115.8(16) . . ?
C19 C18 C17 124.1(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
