#==============================================================================
data_PtII_HMPC_dimer

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                             'C45 H65 N11 O15 Pt2 S4'
_chemical_formula_moiety                   'C24 H16 N4 O8 Pt2 S4, 7(C3 H7 N O)'
_chemical_formula_weight                           1511.44
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        monoclinic
_space_group_name_H-M_alt                         'C 1 2/m 1'
_space_group_name_Hall                            '-C 2y'
_space_group_IT_number                             12
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 'x, -y, z'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+1/2, z'
 '-x, -y, -z'
 '-x, y, -z'
 '-x+1/2, -y+1/2, -z'
 '-x+1/2, y+1/2, -z'
#------------------------------------------------------------------------------
_cell_length_a                                     21.525(3)
_cell_length_b                                     20.024(3)
_cell_length_c                                     6.567(1)
_cell_angle_alpha                                  90.0000
_cell_angle_beta                                   93.166(2)
_cell_angle_gamma                                  90.0000
_cell_volume                                       2826.2(7)
_cell_formula_units_Z                              2
_cell_measurement_reflns_used                      9972
_cell_measurement_theta_min                        2.78
_cell_measurement_theta_max                        28.00
_cell_measurement_temperature                      100(2)
#------------------------------------------------------------------------------
_exptl_crystal_description                         needle
_exptl_crystal_colour                              yellow
_exptl_crystal_size_max                            0.290
_exptl_crystal_size_mid                            0.050
_exptl_crystal_size_min                            0.030
_exptl_crystal_density_diffrn                      1.776
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               1490.00
_exptl_absorpt_coefficient_mu                      5.145
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details                    '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min                    0.619
_exptl_absorpt_correction_T_max                    0.857

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature                        100(2)
_diffrn_radiation_type                            'Mo K\a'
_diffrn_radiation_wavelength                       0.71073
_diffrn_radiation_source           'rotating anode with a mirror focusing unit'
_diffrn_radiation_monochromator                    graphite
_diffrn_measurement_device_type                   'Bruker APEX-II CCD'
_diffrn_measurement_method                        'φ and ω scans'
_diffrn_reflns_number                              15076
_diffrn_reflns_av_unetI/netI                       0.0155
_diffrn_reflns_av_R_equivalents                    0.0215
_diffrn_reflns_theta_max                           27.000
_diffrn_reflns_theta_min                           1.390
_diffrn_reflns_theta_full                          25.240
_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_reflns_limit_h_min                        -27
_diffrn_reflns_limit_h_max                         27
_diffrn_reflns_limit_k_min                        -25
_diffrn_reflns_limit_k_max                         25
_diffrn_reflns_limit_l_min                        -8
_diffrn_reflns_limit_l_max                         8
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?
_reflns_number_total                               3170
_reflns_number_gt                                  3071
_reflns_threshold_expression                       F²>2.0σ(F²)
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef                   Fsqd
_refine_ls_R_factor_all                            0.0178
_refine_ls_R_factor_gt                             0.0168
_refine_ls_wR_factor_ref                           0.0443
_refine_ls_wR_factor_gt                            0.0436
_refine_ls_number_restraints                       0
_refine_ls_hydrogen_treatment                      mixed
_refine_ls_number_reflns                           3170
_refine_ls_number_parameters                       224
_refine_ls_goodness_of_fit_ref                     1.099
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.0236P)²+6.4628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens                     geom
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_refine_ls_shift/su_max                            0.002
_refine_diff_density_max                           1.27
_refine_diff_density_min                          -0.55
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
  'N' 'N'  0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'S' 'S'  0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Pt' 'Pt'  -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.47285(2) 0.000000 0.18246(2) 0.01443(5) Uani 1 2 d S T P . .
S1 S 0.45891(3) 0.08242(3) -0.28585(9) 0.02119(12) Uani 1 1 d . . . . .
O1 O 0.26699(9) 0.12105(10) 0.4801(3) 0.0314(4) Uani 1 1 d . . . . .
O2 O 0.23401(10) 0.20100(11) 0.2624(3) 0.0385(5) Uani 1 1 d . . . . .
H4 H 0.209(2) 0.203(2) 0.341(6) 0.055(12) Uiso 1 1 d . . . . .
O3 O 0.35550(11) 0.27548(11) 0.5059(3) 0.0425(5) Uani 1 1 d . . . . .
O4 O 0.8712(4) 0.000000 -0.0684(14) 0.144(3) Uani 1 2 d S T P . .
O5 O 0.000000 0.1084(6) 0.500000 0.184(10) Uani 0.5 2 d S T P . .
N1 N 0.40841(9) 0.07246(9) 0.0900(3) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.40128(11) 0.29610(11) 0.2104(3) 0.0295(5) Uani 1 1 d . . . . .
N3 N 0.7952(2) 0.000000 0.1533(8) 0.0564(11) Uani 1 2 d S T P . .
N4 N 0.000000 0.000000 0.500000 0.0644(18) Uani 1 4 d S T P . .
C1 C 0.36456(11) 0.08987(12) 0.2212(3) 0.0183(4) Uani 1 1 d . . . . .
H1 H 0.3694(13) 0.0691(15) 0.349(5) 0.024(7) Uiso 1 1 d . . . . .
C2 C 0.31949(11) 0.13741(12) 0.1739(4) 0.0204(5) Uani 1 1 d . . . . .
C3 C 0.32034(12) 0.16971(12) -0.0158(4) 0.0235(5) Uani 1 1 d . . . . .
H2 H 0.2896(15) 0.2042(17) -0.047(5) 0.031(8) Uiso 1 1 d . . . . .
C4 C 0.36474(12) 0.15236(12) -0.1482(4) 0.0225(5) Uani 1 1 d . . . . .
H3 H 0.3658(14) 0.1736(15) -0.266(5) 0.027(7) Uiso 1 1 d . . . . .
C5 C 0.40869(10) 0.10179(11) -0.0963(3) 0.0183(4) Uani 1 1 d . . . . .
C6 C 0.27142(12) 0.15202(13) 0.3225(4) 0.0243(5) Uani 1 1 d . . . . .
C7 C 0.45262(13) 0.25030(15) 0.2553(5) 0.0345(6) Uani 1 1 d . . . . .
C8 C 0.40178(19) 0.33394(19) 0.0218(6) 0.0468(8) Uani 1 1 d . . . . .
H8 H 0.4040(17) 0.303(2) -0.097(6) 0.051(11) Uiso 1 1 d . . . . .
H9 H 0.3632(19) 0.361(2) 0.012(6) 0.053(11) Uiso 1 1 d . . . . .
H10 H 0.438(2) 0.364(2) 0.038(7) 0.074(14) Uiso 1 1 d . . . . .
C9 C 0.35694(13) 0.30486(14) 0.3399(4) 0.0308(6) Uani 1 1 d . . . . .
H11 H 0.324400 0.335383 0.303677 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7304(2) 0.000000 0.1810(7) 0.0469(12) Uani 1 2 d S T P . .
H12 H 0.723335 0.000000 0.327184 0.056 Uiso 1 2 calc R U P . .
H13 H 0.711532 0.039960 0.117569 0.056 Uiso 0.5 1 calc R U P . .
H14 H 0.711532 -0.039960 0.117568 0.056 Uiso 0.5 1 calc R U P . .
C11 C 0.8360(3) 0.000000 0.3351(13) 0.080(2) Uani 1 2 d S T P . .
H15 H 0.811180 0.000000 0.455707 0.096 Uiso 1 2 calc R U P . .
H16 H 0.862353 -0.039960 0.336551 0.096 Uiso 0.5 1 calc R U P . .
H17 H 0.862353 0.039960 0.336551 0.096 Uiso 0.5 1 calc R U P . .
C12 C 0.8144(4) 0.000000 -0.0373(14) 0.087(2) Uani 1 2 d S T P . .
H18 H 0.784657 0.000000 -0.149725 0.104 Uiso 1 2 calc R U P . .
C13 C -0.0150(10) 0.000000 0.723(4) 0.129(8) Uani 0.5 2 d S T P . .
C14 C 0.0196(5) 0.0606(5) 0.400(2) 0.086(3) Uani 0.5 1 d . . P . .
H5 H 0.491400 0.279099 0.272599 0.041 Uiso 1 1 d . U . . .
H6 H 0.444799 0.225201 0.380100 0.041 Uiso 1 1 d . U . . .
H7 H 0.455600 0.219600 0.138600 0.041 Uiso 1 1 d . U . . .


#==============================================================================
_computing_data_collection                      'APEX2 (Bruker, 2006)'
_computing_cell_refinement                      'APEX2 (Bruker, 2006)'
_computing_data_reduction                 'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_solution
                                                'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement
                                      'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material
                                          'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics             'CrystalStructure 4.3 (Rigaku, 2019)'
#==============================================================================
# MOLECULAR GEOMETRY

_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 2.0747(19) 2 ?
Pt1 N1 2.0747(19) . ?
Pt1 S1 2.2874(6) 6_655 ?
Pt1 S1 2.2874(6) 5_655 ?
Pt1 Pt1 2.7238(4) 5_655 ?
S1 C5 1.737(2) . ?
O1 C6 1.215(3) . ?
O2 C6 1.316(3) . ?
O2 H4 0.76(4) . ?
O3 C9 1.240(3) . ?
O4 C12 1.251(10) . ?
O5 C14 1.248(14) 6_556 ?
O5 C14 1.248(14) . ?
N1 C5 1.357(3) . ?
N1 C1 1.358(3) . ?
N2 C9 1.325(3) . ?
N2 C8 1.453(4) . ?
N2 C7 1.454(4) . ?
N3 C12 1.340(9) . ?
N3 C10 1.416(7) . ?
N3 C11 1.443(8) . ?
N4 C14 1.452(10) 6_556 ?
N4 C14 1.452(10) 2 ?
N4 C14 1.452(10) 5_556 ?
N4 C14 1.452(10) . ?
N4 C13 1.52(2) 5_556 ?
N4 C13 1.52(2) . ?
C1 C2 1.382(3) . ?
C1 H1 0.94(3) . ?
C2 C3 1.405(3) . ?
C2 C6 1.490(3) . ?
C3 C4 1.372(3) . ?
C3 H2 0.97(3) . ?
C4 C5 1.415(3) . ?
C4 H3 0.89(3) . ?
C7 H5 1.0158 . ?
C7 H6 0.9839 . ?
C7 H7 0.9873 . ?
C8 H8 1.00(4) . ?
C8 H9 0.99(4) . ?
C8 H10 0.99(5) . ?
C9 H11 0.9500 . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
C11 H15 0.9800 . ?
C11 H16 0.9800 . ?
C11 H17 0.9800 . ?
C12 H18 0.9500 . ?
C13 C14 1.458(19) 5_556 ?
C13 C14 1.458(19) 6_556 ?
C14 C14 1.60(3) 6_556 ?

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 N1 88.75(10) 2 . ?
N1 Pt1 S1 178.00(5) 2 6_655 ?
N1 Pt1 S1 89.44(6) . 6_655 ?
N1 Pt1 S1 89.44(6) 2 5_655 ?
N1 Pt1 S1 178.00(5) . 5_655 ?
S1 Pt1 S1 92.35(3) 6_655 5_655 ?
N1 Pt1 Pt1 93.16(5) 2 5_655 ?
N1 Pt1 Pt1 93.16(5) . 5_655 ?
S1 Pt1 Pt1 87.786(16) 6_655 5_655 ?
S1 Pt1 Pt1 87.786(16) 5_655 5_655 ?
C5 S1 Pt1 111.29(8) . 5_655 ?
C6 O2 H4 106(3) . . ?
C14 O5 C14 79.6(12) 6_556 . ?
C5 N1 C1 119.9(2) . . ?
C5 N1 Pt1 122.01(15) . . ?
C1 N1 Pt1 118.09(15) . . ?
C9 N2 C8 121.2(3) . . ?
C9 N2 C7 121.3(2) . . ?
C8 N2 C7 117.4(2) . . ?
C12 N3 C10 118.5(6) . . ?
C12 N3 C11 124.6(7) . . ?
C10 N3 C11 116.9(5) . . ?
C14 N4 C14 180.0(5) 6_556 2 ?
C14 N4 C14 113.3(11) 6_556 5_556 ?
C14 N4 C14 66.7(11) 2 5_556 ?
C14 N4 C14 66.7(11) 6_556 . ?
C14 N4 C14 113.3(11) 2 . ?
C14 N4 C14 180.0 5_556 . ?
C14 N4 C13 121.2(6) 6_556 5_556 ?
C14 N4 C13 58.8(6) 2 5_556 ?
C14 N4 C13 121.2(6) 5_556 5_556 ?
C14 N4 C13 58.8(6) . 5_556 ?
C14 N4 C13 58.8(6) 6_556 . ?
C14 N4 C13 121.2(6) 2 . ?
C14 N4 C13 58.8(6) 5_556 . ?
C14 N4 C13 121.2(6) . . ?
C13 N4 C13 180.0(15) 5_556 . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1 114.1(18) . . ?
C2 C1 H1 123.2(18) . . ?
C1 C2 C3 118.2(2) . . ?
C1 C2 C6 119.5(2) . . ?
C3 C2 C6 122.3(2) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H2 122.4(19) . . ?
C2 C3 H2 118.3(19) . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H3 119(2) . . ?
C5 C4 H3 120(2) . . ?
N1 C5 C4 119.4(2) . . ?
N1 C5 S1 125.68(17) . . ?
C4 C5 S1 114.92(17) . . ?
O1 C6 O2 124.1(2) . . ?
O1 C6 C2 123.2(2) . . ?
O2 C6 C2 112.7(2) . . ?
N2 C7 H5 106.0 . . ?
N2 C7 H6 109.2 . . ?
H5 C7 H6 112.0 . . ?
N2 C7 H7 108.5 . . ?
H5 C7 H7 110.6 . . ?
H6 C7 H7 110.5 . . ?
N2 C8 H8 110(2) . . ?
N2 C8 H9 107(2) . . ?
H8 C8 H9 112(3) . . ?
N2 C8 H10 105(3) . . ?
H8 C8 H10 113(3) . . ?
H9 C8 H10 109(3) . . ?
O3 C9 N2 123.7(3) . . ?
O3 C9 H11 118.1 . . ?
N2 C9 H11 118.1 . . ?
N3 C10 H12 109.5 . . ?
N3 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
N3 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
N3 C11 H15 109.5 . . ?
N3 C11 H16 109.5 . . ?
H15 C11 H16 109.5 . . ?
N3 C11 H17 109.5 . . ?
H15 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
O4 C12 N3 120.5(10) . . ?
O4 C12 H18 119.8 . . ?
N3 C12 H18 119.8 . . ?
C14 C13 C14 112.5(19) 5_556 6_556 ?
C14 C13 N4 58.4(9) 5_556 . ?
C14 C13 N4 58.4(9) 6_556 . ?
O5 C14 N4 106.8(10) . . ?
O5 C14 C13 156.4(12) . 5_556 ?
N4 C14 C13 62.9(9) . 5_556 ?
O5 C14 C14 50.2(6) . 6_556 ?
N4 C14 C14 56.6(6) . 6_556 ?
C13 C14 C14 115.7(8) 5_556 6_556 ?

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
C5 N1 C1 C2 -0.5(3) . . . . ?
Pt1 N1 C1 C2 -179.80(18) . . . . ?
N1 C1 C2 C3 -1.4(4) . . . . ?
N1 C1 C2 C6 177.7(2) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C6 C2 C3 C4 -177.9(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C1 N1 C5 C4 2.7(3) . . . . ?
Pt1 N1 C5 C4 -178.07(17) . . . . ?
C1 N1 C5 S1 -176.68(17) . . . . ?
Pt1 N1 C5 S1 2.6(3) . . . . ?
C3 C4 C5 N1 -2.9(4) . . . . ?
C3 C4 C5 S1 176.5(2) . . . . ?
Pt1 S1 C5 N1 -0.5(2) 5_655 . . . ?
Pt1 S1 C5 C4 -179.86(16) 5_655 . . . ?
C1 C2 C6 O1 -5.0(4) . . . . ?
C3 C2 C6 O1 174.1(3) . . . . ?
C1 C2 C6 O2 176.2(2) . . . . ?
C3 C2 C6 O2 -4.8(4) . . . . ?
C8 N2 C9 O3 -177.5(3) . . . . ?
C7 N2 C9 O3 -0.1(5) . . . . ?
C10 N3 C12 O4 180.000(0) . . . . ?
C11 N3 C12 O4 0.000(0) . . . . ?
C14 N4 C13 C14 155.2(14) 6_556 . . 5_556 ?
C14 N4 C13 C14 -24.8(14) 2 . . 5_556 ?
C14 N4 C13 C14 180.003(2) . . . 5_556 ?
C14 N4 C13 C14 180.000(5) 2 . . 6_556 ?
C14 N4 C13 C14 -155.2(14) 5_556 . . 6_556 ?
C14 N4 C13 C14 24.8(14) . . . 6_556 ?
C14 O5 C14 N4 0.003(1) 6_556 . . . ?
C14 O5 C14 C13 60(3) 6_556 . . 5_556 ?
C14 N4 C14 O5 -0.003(1) 6_556 . . . ?
C14 N4 C14 O5 179.997(2) 2 . . . ?
C13 N4 C14 O5 157.0(13) 5_556 . . . ?
C13 N4 C14 O5 -23.0(13) . . . . ?
C14 N4 C14 C13 -157.0(13) 6_556 . . 5_556 ?
C14 N4 C14 C13 23.0(13) 2 . . 5_556 ?
C13 N4 C14 C13 180.000(1) . . . 5_556 ?
C14 N4 C14 C14 180.000(1) 2 . . 6_556 ?
C13 N4 C14 C14 157.0(13) 5_556 . . 6_556 ?
C13 N4 C14 C14 -23.0(13) . . . 6_556 ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
