# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2181

data_s92-2
 
_audit_creation_date            2000-07-19T14:48:23-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
 
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_sum                   'C11 H11 Cl N O5 Re'
_chemical_formula_weight                458.86
 
_symmetry_cell_setting                  Monoclinic
_symmetry_space_group_name_H-M          Cc


loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
 
_cell_length_a                          6.7128(7)
_cell_length_b                          8.2692(12)
_cell_length_c                          12.497(2)
_cell_angle_alpha                       90
_cell_angle_beta                        104.418(11)
_cell_angle_gamma                       90
_cell_volume                            671.9(2)
_cell_formula_units_Z                   2
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           11814
_cell_measurement_theta_min             3.24
_cell_measurement_theta_max             25.03
 
 
_exptl_crystal_size_max                 0.2
_exptl_crystal_size_mid                 0.1
_exptl_crystal_size_min                 0.1
_exptl_crystal_density_diffrn           2.268
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    432
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           9.256
_exptl_absorpt_correction_type          empirical
_exptl_absorpt_process_details          none
_exptl_absorpt_correction_T_min         ?
_exptl_absorpt_correction_T_max         ?
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71069
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_measurement_device
;
        Nonius FAST TV Area Detector
;
_diffrn_measurement_method              '\F and \w scans to fill Ewald sphere'
_diffrn_standards_number                0
_diffrn_standards_interval_count        0
_diffrn_standards_interval_time         0
_diffrn_standards_decay_%               0
_diffrn_reflns_number                   2721
_diffrn_reflns_av_R_equivalents         0.1216
_diffrn_reflns_av_unetI/netI            0.0858
_diffrn_reflns_limit_h_min              -4
_diffrn_reflns_limit_h_max              7
_diffrn_reflns_limit_k_min              -9
_diffrn_reflns_limit_k_max              8
_diffrn_reflns_limit_l_min              -14
_diffrn_reflns_limit_l_max              11
_diffrn_reflns_theta_min                2.46
_diffrn_reflns_theta_max                24.83
_diffrn_reflns_theta_full               25.03
_diffrn_measured_fraction_theta_full
                                        0.449
_diffrn_measured_fraction_theta_max
                                        0.449
_reflns_number_total                    1433
_reflns_number_gt                       798
_reflns_threshold_expression            >2sigma(I)
 
 
_computing_data_collection
;
        Madness
;
_computing_cell_refinement
;
        Madness
;
_computing_data_reduction
;
        Absurd
;
_computing_structure_solution           'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement         'SHELXL-92 (Sheldrick, 1993)'
_computing_molecular_graphics           'ORTEP-III (Burnett et al., 1996)'
_computing_publication_material         'WINGX (Farrugia (1998)'
 
 
_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
 are based on F, with F set to zero for negative F^2^. The observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                1433
_refine_ls_number_parameters            174
_refine_ls_number_restraints            104
_refine_ls_R_factor_all                 0.0519
_refine_ls_R_factor_gt                  0.0486
_refine_ls_wR_factor_ref                0.1408
_refine_ls_wR_factor_gt                 0.1243
_refine_ls_wR_factor_all                0.1246
_refine_ls_goodness_of_fit_gt           1.112
_refine_ls_goodness_of_fit_all          1.091
_refine_ls_goodness_of_fit_ref          0.993
_refine_ls_restrained_S_all             1.06
_refine_ls_restrained_S_gt              1.078
_refine_ls_shift/su_mean                0
_refine_ls_shift/su_max                 0.001
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack          -0.06(3)
_refine_diff_density_max                2.438
_refine_diff_density_min                -2.382
_refine_diff_density_rms                0.365
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
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 0 '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 0.006 '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'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_group
Re1 Re 0.09259(10) 0.03759(6) 0.00237(9) 0.0133(3) Uani 1 d . .
Cl1 Cl 0.3358(7) 0.1781(5) -0.0859(4) 0.0203(10) Uani 1 d . .
O1 O -0.105(2) -0.1592(18) -0.2056(10) 0.022(3) Uani 1 d U .
O2 O -0.230(2) -0.110(2) 0.1138(12) 0.030(3) Uani 1 d U .
O3 O 0.349(2) -0.2675(17) 0.0767(13) 0.034(3) Uani 1 d U .
O4 O -0.074(2) 0.2697(14) -0.0305(10) 0.018(3) Uani 1 d U .
O5 O -0.119(3) 0.5203(17) 0.0423(12) 0.025(3) Uani 1 d U .
N1 N 0.225(2) 0.1947(17) 0.1407(11) 0.011(3) Uani 1 d U .
C1 C -0.033(4) -0.085(3) -0.1310(17) 0.023(5) Uani 1 d U .
C2 C -0.106(4) -0.053(2) 0.0723(17) 0.019(5) Uani 1 d U .
C3 C 0.245(3) -0.147(3) 0.0518(17) 0.030(5) Uani 1 d U .
C4 C 0.022(3) 0.409(2) 0.0254(15) 0.015(4) Uani 1 d U .
H4 H 0.107(3) 0.461(2) -0.0208(15) 0.018 Uiso 1 calc R .
C5 C 0.168(3) 0.350(2) 0.1346(16) 0.021(4) Uani 1 d U .
C6 C 0.232(4) 0.459(2) 0.2231(17) 0.018(5) Uani 1 d U .
H6 H 0.183(4) 0.567(2) 0.2180(17) 0.022 Uiso 1 calc R .
C7 C 0.368(3) 0.402(2) 0.3185(15) 0.022(4) Uani 1 d U .
H7 H 0.418(3) 0.473(2) 0.3792(15) 0.027 Uiso 1 calc R .
C8 C 0.433(3) 0.240(3) 0.3243(15) 0.022(4) Uani 1 d U .
H8 H 0.529(3) 0.199(3) 0.3878(15) 0.027 Uiso 1 calc R .
C9 C 0.353(3) 0.142(2) 0.2361(15) 0.019(4) Uani 1 d U .
H9 H 0.389(3) 0.031(2) 0.2418(15) 0.023 Uiso 1 calc R .
C10 C -0.174(3) 0.308(3) -0.1459(15) 0.030(5) Uani 1 d U .
H10A H -0.287(17) 0.231(13) -0.174(4) 0.044 Uiso 1 calc R .
H10B H -0.074(7) 0.30(2) -0.191(3) 0.044 Uiso 1 calc R .
H10C H -0.23(2) 0.418(8) -0.151(2) 0.044 Uiso 1 calc R .
C11 C -0.266(4) 0.463(2) 0.1014(18) 0.023(5) Uani 1 d U .
H11A H -0.356(16) 0.382(14) 0.056(5) 0.034 Uiso 1 calc R .
H11B H -0.349(16) 0.553(4) 0.116(11) 0.034 Uiso 1 calc R .
H11C H -0.192(4) 0.413(16) 0.171(6) 0.034 Uiso 1 calc R .
 
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_23
    _atom_site_aniso_U_13
    _atom_site_aniso_U_12
Re1 0.0104(4) 0.0084(4) 0.0223(4) -0.0003(4) 0.0062(2) -0.0006(5)
Cl1 0.020(2) 0.012(2) 0.032(2) 0.000(2) 0.012(2) -0.004(2)
O1 0.020(6) 0.032(7) 0.023(6) -0.008(5) 0.021(5) -0.005(6)
O2 0.025(7) 0.029(7) 0.040(7) -0.001(6) 0.018(6) -0.015(6)
O3 0.029(7) 0.020(7) 0.052(7) 0.008(6) 0.009(6) 0.002(6)
O4 0.011(5) 0.012(5) 0.027(5) 0.001(5) -0.007(4) -0.001(5)
O5 0.024(7) 0.023(6) 0.025(6) -0.002(5) 0.000(5) 0.007(6)
N1 0.006(6) 0.005(5) 0.019(5) -0.002(5) -0.002(5) 0.001(5)
C1 0.027(9) 0.016(7) 0.028(8) 0.005(7) 0.008(7) -0.004(7)
C2 0.019(9) 0.019(8) 0.020(7) -0.005(6) 0.005(7) 0.009(6)
C3 0.023(8) 0.025(8) 0.039(8) 0.008(7) 0.001(7) -0.009(7)
C4 0.021(7) 0.010(7) 0.017(7) -0.003(6) 0.009(6) -0.001(7)
C5 0.020(8) 0.013(7) 0.029(7) 0.004(6) 0.003(6) 0.002(6)
C6 0.014(8) 0.022(8) 0.021(8) -0.006(6) 0.009(7) 0.001(6)
C7 0.022(8) 0.019(7) 0.025(7) -0.001(7) 0.007(6) -0.007(7)
C8 0.016(7) 0.033(8) 0.020(7) -0.001(6) 0.008(6) 0.000(7)
C9 0.012(7) 0.022(8) 0.025(7) 0.005(6) 0.010(6) -0.003(6)
C10 0.033(9) 0.036(9) 0.022(8) 0.008(7) 0.011(7) 0.008(8)
C11 0.024(9) 0.019(9) 0.027(9) -0.006(6) 0.009(8) 0.008(7)
 
 
 
_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
Re1 C3 1.85(2) . ?
Re1 C2 1.92(3) . ?
Re1 C1 1.95(2) . ?
Re1 N1 2.169(13) . ?
Re1 O4 2.208(12) . ?
Re1 Cl1 2.476(5) . ?
O1 C1 1.12(2) . ?
O2 C2 1.18(3) . ?
O3 C3 1.21(3) . ?
O4 C4 1.42(2) . ?
O4 C10 1.47(2) . ?
O5 C4 1.37(3) . ?
O5 C11 1.45(3) . ?
N1 C5 1.34(2) . ?
N1 C9 1.35(2) . ?
C4 C5 1.55(2) . ?
C4 H4 1 . ?
C5 C6 1.41(3) . ?
C6 C7 1.39(3) . ?
C6 H6 0.95 . ?
C7 C8 1.41(3) . ?
C7 H7 0.95 . ?
C8 C9 1.36(3) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
 
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
C3 Re1 C2 85.1(9) . . ?
C3 Re1 C1 86.7(9) . . ?
C2 Re1 C1 89.2(9) . . ?
C3 Re1 N1 98.3(7) . . ?
C2 Re1 N1 93.7(7) . . ?
C1 Re1 N1 174.4(7) . . ?
C3 Re1 O4 171.4(8) . . ?
C2 Re1 O4 92.7(7) . . ?
C1 Re1 O4 101.6(7) . . ?
N1 Re1 O4 73.5(4) . . ?
C3 Re1 Cl1 99.5(7) . . ?
C2 Re1 Cl1 175.0(5) . . ?
C1 Re1 Cl1 93.1(7) . . ?
N1 Re1 Cl1 83.6(4) . . ?
O4 Re1 Cl1 82.5(4) . . ?
C4 O4 C10 110.6(15) . . ?
C4 O4 Re1 117.9(10) . . ?
C10 O4 Re1 117.1(12) . . ?
C4 O5 C11 116.1(15) . . ?
C5 N1 C9 117.9(15) . . ?
C5 N1 Re1 118.3(11) . . ?
C9 N1 Re1 123.6(12) . . ?
O1 C1 Re1 177.8(17) . . ?
O2 C2 Re1 178.9(17) . . ?
O3 C3 Re1 175(2) . . ?
O5 C4 O4 111.9(17) . . ?
O5 C4 C5 112.6(15) . . ?
O4 C4 C5 106.7(14) . . ?
O5 C4 H4 108.5(11) . . ?
O4 C4 H4 108.5(10) . . ?
C5 C4 H4 108.5(11) . . ?
N1 C5 C6 122.8(16) . . ?
N1 C5 C4 117.6(16) . . ?
C6 C5 C4 119.6(16) . . ?
C7 C6 C5 117.7(16) . . ?
C7 C6 H6 121.1(11) . . ?
C5 C6 H6 121.1(11) . . ?
C6 C7 C8 119.5(17) . . ?
C6 C7 H7 120.2(11) . . ?
C8 C7 H7 120.2(11) . . ?
C9 C8 C7 118.0(17) . . ?
C9 C8 H8 121.0(11) . . ?
C7 C8 H8 121.0(11) . . ?
N1 C9 C8 123.9(18) . . ?
N1 C9 H9 118.1(10) . . ?
C8 C9 H9 118.1(11) . . ?
O4 C10 H10A 109.5(11) . . ?
O4 C10 H10B 109.5(11) . . ?
H10A C10 H10B 109.5 . . ?
O4 C10 H10C 109.5(11) . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 H11A 109.5(10) . . ?
O5 C11 H11B 109.5(9) . . ?
H11A C11 H11B 109.5 . . ?
O5 C11 H11C 109.5(10) . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
 
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
C3 Re1 O4 C4 39(6) . . . . ?
C2 Re1 O4 C4 113.7(14) . . . . ?
C1 Re1 O4 C4 -156.6(14) . . . . ?
N1 Re1 O4 C4 20.6(13) . . . . ?
Cl1 Re1 O4 C4 -64.9(13) . . . . ?
C3 Re1 O4 C10 175(5) . . . . ?
C2 Re1 O4 C10 -110.4(14) . . . . ?
C1 Re1 O4 C10 -20.7(15) . . . . ?
N1 Re1 O4 C10 156.6(14) . . . . ?
Cl1 Re1 O4 C10 71.0(13) . . . . ?
C3 Re1 N1 C5 174.7(17) . . . . ?
C2 Re1 N1 C5 -99.8(17) . . . . ?
C1 Re1 N1 C5 21(9) . . . . ?
O4 Re1 N1 C5 -8.0(15) . . . . ?
Cl1 Re1 N1 C5 76.0(16) . . . . ?
C3 Re1 N1 C9 -9.7(16) . . . . ?
C2 Re1 N1 C9 75.9(16) . . . . ?
C1 Re1 N1 C9 -163(8) . . . . ?
O4 Re1 N1 C9 167.6(16) . . . . ?
Cl1 Re1 N1 C9 -108.4(15) . . . . ?
C3 Re1 C1 O1 4E1(5) . . . . ?
C2 Re1 C1 O1 -5E1(5) . . . . ?
N1 Re1 C1 O1 -17E1(5) . . . . ?
O4 Re1 C1 O1 -14E1(5) . . . . ?
Cl1 Re1 C1 O1 14E1(5) . . . . ?
C3 Re1 C2 O2 -11E1(9) . . . . ?
C1 Re1 C2 O2 -2E1(9) . . . . ?
N1 Re1 C2 O2 16E1(9) . . . . ?
O4 Re1 C2 O2 8E1(9) . . . . ?
Cl1 Re1 C2 O2 10E1(9) . . . . ?
C2 Re1 C3 O3 143(19) . . . . ?
C1 Re1 C3 O3 54(19) . . . . ?
N1 Re1 C3 O3 -124(19) . . . . ?
O4 Re1 C3 O3 -141(17) . . . . ?
Cl1 Re1 C3 O3 -39(19) . . . . ?
C11 O5 C4 O4 56(2) . . . . ?
C11 O5 C4 C5 -64(2) . . . . ?
C10 O4 C4 O5 71(2) . . . . ?
Re1 O4 C4 O5 -150.7(12) . . . . ?
C10 O4 C4 C5 -165.8(17) . . . . ?
Re1 O4 C4 C5 -27(2) . . . . ?
C9 N1 C5 C6 -1(3) . . . . ?
Re1 N1 C5 C6 174.6(17) . . . . ?
C9 N1 C5 C4 179.9(17) . . . . ?
Re1 N1 C5 C4 -4(3) . . . . ?
O5 C4 C5 N1 143(2) . . . . ?
O4 C4 C5 N1 20(3) . . . . ?
O5 C4 C5 C6 -36(3) . . . . ?
O4 C4 C5 C6 -159(2) . . . . ?
N1 C5 C6 C7 3(4) . . . . ?
C4 C5 C6 C7 -177.8(19) . . . . ?
C5 C6 C7 C8 -2(3) . . . . ?
C6 C7 C8 C9 -2(3) . . . . ?
C5 N1 C9 C8 -3(3) . . . . ?
Re1 N1 C9 C8 -178.3(15) . . . . ?
C7 C8 C9 N1 4(3) . . . . ?
 


data_s92
 
_audit_creation_date            2000-07-19T14:42:43-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
 
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_sum                   'C11 H20 I N O2 Pt'
_chemical_formula_weight                520.27
 
 
_symmetry_cell_setting                  Triclinic
_symmetry_space_group_name_H-M          P-1
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
 
_cell_length_a                          8.939(2)
_cell_length_b                          12.575(5)
_cell_length_c                          14.183(4)
_cell_angle_alpha                       79.66(2)
_cell_angle_beta                        73.25(2)
_cell_angle_gamma                       87.47(3)
_cell_volume                            1501.8(8)
_cell_formula_units_Z                   4
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           11814
_cell_measurement_theta_min             3.24
_cell_measurement_theta_max             25.03
 
 
_exptl_crystal_size_max                 0.2
_exptl_crystal_size_mid                 0.1
_exptl_crystal_size_min                 0.1
_exptl_crystal_density_diffrn           2.301
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    960
_exptl_special_details
;
 ?
;
 
_exptl_absorpt_coefficient_mu           11.387
_exptl_absorpt_correction_type          empirical
_exptl_absorpt_process_details          none
_exptl_absorpt_correction_T_min         ?
_exptl_absorpt_correction_T_max         ?
 
 
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71069
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_measurement_device
;
        Nonius FAST TV Area Detector
;
_diffrn_measurement_method              '\F and \w scans to fill Ewald sphere'
_diffrn_standards_number                0
_diffrn_standards_interval_count        0
_diffrn_standards_interval_time         0
_diffrn_standards_decay_%               0
_diffrn_reflns_number                   10864
_diffrn_reflns_av_R_equivalents         0.0583
_diffrn_reflns_av_unetI/netI            0.0842
_diffrn_reflns_limit_h_min              -7
_diffrn_reflns_limit_h_max              10
_diffrn_reflns_limit_k_min              -14
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min              -16
_diffrn_reflns_limit_l_max              16
_diffrn_reflns_theta_min                2.04
_diffrn_reflns_theta_max                24.91
_diffrn_reflns_theta_full               25.03
_diffrn_measured_fraction_theta_full
                                        0.449
_diffrn_measured_fraction_theta_max
                                        0.449
_reflns_number_total                    3890
_reflns_number_gt                       3030
_reflns_threshold_expression            >2sigma(I)
 
 
_computing_data_collection
;
MADNESS
;
_computing_cell_refinement
;
MADNESS
;
_computing_data_reduction
;
ABSURD
;
_computing_structure_solution           'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement         'SHELXL-92 (Sheldrick, 1993)'
_computing_molecular_graphics           'ORTEP-III (Burnett et al., 1996)'
_computing_publication_material         'WINGX (Farrugia (1998)'
 
 
_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
 are based on F, with F set to zero for negative F^2^. The observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                3890
_refine_ls_number_parameters            299
_refine_ls_number_restraints            144
_refine_ls_R_factor_all                 0.0649
_refine_ls_R_factor_gt                  0.0502
_refine_ls_wR_factor_ref                0.1408
_refine_ls_wR_factor_gt                 0.126
_refine_ls_wR_factor_all                0.1323
_refine_ls_goodness_of_fit_gt           1.091
_refine_ls_goodness_of_fit_all          1.001
_refine_ls_goodness_of_fit_ref          0.993
_refine_ls_restrained_S_all             0.992
_refine_ls_restrained_S_gt              1.076
_refine_ls_shift/su_max                 -0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                2.573
_refine_diff_density_min                -2.475
_refine_diff_density_rms                0.326
 
 
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
 
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_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_group
Pt1 Pt 0.19832(8) 0.49348(4) 0.25626(5) 0.0242(2) Uani 1 d . .
Pt2 Pt 0.29158(8) 0.07514(5) 0.74462(5) 0.0261(2) Uani 1 d . .
I1 I 0.35027(14) 0.34152(8) 0.14078(8) 0.0319(3) Uani 1 d . .
I2 I 0.15385(14) -0.11714(8) 0.86134(8) 0.0333(3) Uani 1 d . .
O1 O 0.0171(14) 0.3666(8) 0.3490(8) 0.030(3) Uani 1 d . .
O2 O -0.2330(13) 0.3115(9) 0.3693(9) 0.038(3) Uani 1 d U .
O3 O 0.4904(13) -0.0212(8) 0.6616(8) 0.029(3) Uani 1 d . .
O4 O 0.7581(14) -0.0423(8) 0.6416(9) 0.037(3) Uani 1 d . .
N1 N 0.0170(14) 0.5075(8) 0.1800(9) 0.018(3) Uani 1 d . .
N2 N 0.4658(16) 0.0709(9) 0.8260(9) 0.024(3) Uani 1 d U .
C1 C 0.340(2) 0.6177(15) 0.1677(15) 0.050(5) Uani 1 d U .
H1A H 0.409(10) 0.592(3) 0.109(5) 0.075 Uiso 1 calc R .
H1B H 0.404(10) 0.643(7) 0.205(3) 0.075 Uiso 1 calc R .
H1C H 0.277(2) 0.677(4) 0.147(8) 0.075 Uiso 1 calc R .
C2 C 0.3552(19) 0.4756(13) 0.3398(13) 0.032(4) Uani 1 d U .
H2A H 0.455(4) 0.450(8) 0.301(3) 0.048 Uiso 1 calc R .
H2B H 0.314(6) 0.423(6) 0.401(4) 0.048 Uiso 1 calc R .
H2C H 0.371(9) 0.545(2) 0.357(7) 0.048 Uiso 1 calc R .
C3 C 0.083(2) 0.5997(13) 0.3463(12) 0.033(4) Uani 1 d U .
H3A H 0.007(9) 0.5601(17) 0.405(4) 0.05 Uiso 1 calc R .
H3B H 0.028(10) 0.653(5) 0.309(3) 0.05 Uiso 1 calc R .
H3C H 0.159(2) 0.637(6) 0.367(6) 0.05 Uiso 1 calc R .
C4 C -0.092(2) 0.3366(12) 0.2996(12) 0.032(4) Uani 1 d U .
H4 H -0.052(2) 0.2710(12) 0.2698(12) 0.039 Uiso 1 calc R .
C5 C -0.096(2) 0.4314(12) 0.2138(12) 0.034(4) Uani 1 d U .
C6 C -0.224(2) 0.4306(13) 0.1753(12) 0.033(4) Uani 1 d U .
H6 H -0.302(2) 0.3759(13) 0.2016(12) 0.04 Uiso 1 calc R .
C7 C -0.231(2) 0.5142(14) 0.0961(13) 0.037(4) Uani 1 d U .
H7 H -0.315(2) 0.5169(14) 0.0665(13) 0.044 Uiso 1 calc R .
C8 C -0.113(2) 0.5935(14) 0.0618(13) 0.037(4) Uani 1 d U .
H8 H -0.115(2) 0.6511(14) 0.0088(13) 0.045 Uiso 1 calc R .
C9 C 0.009(2) 0.5865(13) 0.1068(12) 0.033(4) Uani 1 d U .
H9 H 0.088(2) 0.6407(13) 0.0837(12) 0.039 Uiso 1 calc R .
C10 C 0.061(2) 0.2764(14) 0.4079(15) 0.048(5) Uani 1 d U .
H10A H 0.103(14) 0.3000(15) 0.458(6) 0.072 Uiso 1 calc R .
H10B H 0.142(11) 0.236(6) 0.365(2) 0.072 Uiso 1 calc R .
H10C H -0.030(4) 0.229(5) 0.442(8) 0.072 Uiso 1 calc R .
C11 C -0.300(2) 0.3947(16) 0.4250(14) 0.051(5) Uani 1 d U .
H11A H -0.236(9) 0.406(8) 0.468(8) 0.077 Uiso 1 calc R .
H11B H -0.406(6) 0.373(5) 0.467(8) 0.077 Uiso 1 calc R .
H11C H -0.305(15) 0.462(3) 0.3787(14) 0.077 Uiso 1 calc R .
C12 C 0.128(2) 0.1647(14) 0.8310(14) 0.047(5) Uani 1 d U .
H12A H 0.085(11) 0.122(4) 0.898(3) 0.071 Uiso 1 calc R .
H12B H 0.044(7) 0.184(9) 0.800(5) 0.071 Uiso 1 calc R .
H12C H 0.178(4) 0.230(5) 0.837(8) 0.071 Uiso 1 calc R .
C13 C 0.147(2) 0.0790(14) 0.6518(13) 0.037(4) Uani 1 d U .
H13A H 0.211(2) 0.090(9) 0.5819(14) 0.056 Uiso 1 calc R .
H13B H 0.073(9) 0.139(6) 0.662(6) 0.056 Uiso 1 calc R .
H13C H 0.089(10) 0.011(4) 0.668(6) 0.056 Uiso 1 calc R .
C14 C 0.3861(18) 0.2223(12) 0.6522(11) 0.026(4) Uani 1 d U .
H14A H 0.450(9) 0.257(4) 0.684(3) 0.039 Uiso 1 calc R .
H14B H 0.3009(18) 0.271(3) 0.642(6) 0.039 Uiso 1 calc R .
H14C H 0.451(9) 0.2078(14) 0.587(3) 0.039 Uiso 1 calc R .
C15 C 0.6078(18) -0.0529(12) 0.7120(11) 0.022(3) Uani 1 d U .
H15 H 0.5901(18) -0.1306(12) 0.7443(11) 0.027 Uiso 1 calc R .
C16 C 0.5969(18) 0.0141(11) 0.7929(11) 0.020(3) Uani 1 d U .
C17 C 0.721(2) 0.0088(13) 0.8378(12) 0.034(4) Uani 1 d U .
H17 H 0.812(2) -0.0320(13) 0.8154(12) 0.041 Uiso 1 calc R .
C18 C 0.703(2) 0.0651(14) 0.9150(13) 0.037(4) Uani 1 d U .
H18 H 0.783(2) 0.0618(14) 0.9477(13) 0.044 Uiso 1 calc R .
C19 C 0.571(2) 0.1267(13) 0.9459(12) 0.034(4) Uani 1 d U .
H19 H 0.562(2) 0.1677(13) 0.9973(12) 0.041 Uiso 1 calc R .
C20 C 0.456(2) 0.1275(12) 0.9017(12) 0.031(4) Uani 1 d U .
H20 H 0.364(2) 0.1685(12) 0.9238(12) 0.037 Uiso 1 calc R .
C21 C 0.4580(19) -0.1075(13) 0.6135(12) 0.030(4) Uani 1 d U .
H21A H 0.400(10) -0.166(4) 0.6646(12) 0.045 Uiso 1 calc R .
H21B H 0.5566(19) -0.135(6) 0.575(6) 0.045 Uiso 1 calc R .
H21C H 0.396(10) -0.079(2) 0.568(6) 0.045 Uiso 1 calc R .
C22 C 0.800(2) 0.0656(13) 0.5888(13) 0.037(4) Uani 1 d U .
H22A H 0.811(13) 0.111(2) 0.6357(19) 0.055 Uiso 1 calc R .
H22B H 0.719(6) 0.095(4) 0.558(7) 0.055 Uiso 1 calc R .
H22C H 0.900(7) 0.0642(18) 0.537(6) 0.055 Uiso 1 calc R .
 
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_23
    _atom_site_aniso_U_13
    _atom_site_aniso_U_12
Pt1 0.0286(4) 0.0172(3) 0.0270(4) -0.0063(3) -0.0061(3) -0.0043(3)
Pt2 0.0293(5) 0.0230(3) 0.0265(4) -0.0083(3) -0.0060(3) -0.0025(3)
I1 0.0387(8) 0.0256(6) 0.0290(6) -0.0071(5) -0.0049(5) 0.0049(5)
I2 0.0418(8) 0.0293(6) 0.0288(6) -0.0085(5) -0.0060(5) -0.0131(5)
O1 0.046(8) 0.021(6) 0.021(6) 0.001(5) -0.007(5) 0.000(5)
O2 0.030(6) 0.036(6) 0.047(6) -0.003(5) -0.005(5) -0.026(5)
O3 0.043(8) 0.026(6) 0.025(6) -0.017(5) -0.013(5) -0.001(5)
O4 0.040(9) 0.026(6) 0.041(7) -0.004(5) -0.009(6) -0.005(5)
N1 0.008(7) 0.012(6) 0.033(8) -0.005(6) -0.005(5) -0.002(5)
N2 0.027(7) 0.020(5) 0.025(6) -0.005(5) -0.007(5) -0.002(5)
C1 0.055(9) 0.042(8) 0.051(9) -0.010(7) -0.011(7) -0.008(7)
C2 0.020(8) 0.037(7) 0.041(8) -0.007(6) -0.012(6) -0.004(6)
C3 0.029(8) 0.036(7) 0.036(8) -0.010(6) -0.011(6) 0.006(6)
C4 0.041(8) 0.025(7) 0.030(7) -0.008(6) -0.003(6) -0.025(6)
C5 0.043(9) 0.026(7) 0.029(7) -0.013(6) -0.001(6) 0.007(6)
C6 0.029(8) 0.041(7) 0.031(7) -0.012(6) -0.006(6) -0.004(6)
C7 0.038(8) 0.046(8) 0.032(7) -0.015(6) -0.012(6) 0.007(7)
C8 0.046(9) 0.036(7) 0.031(7) -0.010(6) -0.012(6) 0.015(7)
C9 0.035(8) 0.029(7) 0.029(7) -0.005(6) -0.003(6) 0.005(6)
C10 0.042(9) 0.036(8) 0.061(9) -0.004(7) -0.007(7) -0.001(7)
C11 0.048(9) 0.065(9) 0.041(8) -0.013(7) -0.010(7) -0.007(7)
C12 0.051(9) 0.041(8) 0.046(8) -0.016(7) -0.005(7) 0.015(7)
C13 0.029(8) 0.049(8) 0.041(8) -0.014(7) -0.018(6) -0.004(6)
C14 0.026(7) 0.029(7) 0.018(7) -0.009(6) 0.006(5) -0.021(6)
C15 0.021(7) 0.022(6) 0.022(7) -0.006(6) -0.003(6) -0.004(5)
C16 0.021(7) 0.015(6) 0.020(6) 0.001(5) -0.003(5) -0.016(5)
C17 0.037(8) 0.032(7) 0.032(7) 0.000(6) -0.009(6) -0.005(6)
C18 0.035(8) 0.045(8) 0.034(8) 0.001(6) -0.015(6) -0.027(6)
C19 0.041(8) 0.032(7) 0.030(7) -0.009(6) -0.008(6) -0.018(6)
C20 0.034(8) 0.026(7) 0.036(7) -0.006(6) -0.016(6) -0.010(6)
C21 0.025(8) 0.043(7) 0.024(7) -0.012(6) -0.007(6) -0.012(6)
C22 0.037(8) 0.040(8) 0.033(7) -0.004(6) -0.010(6) -0.006(6)
 
 
 
_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 C1 2.05(2) . ?
Pt1 C3 2.052(15) . ?
Pt1 C2 2.06(2) . ?
Pt1 N1 2.178(12) . ?
Pt1 O1 2.269(11) . ?
Pt1 I1 2.7912(15) . ?
Pt2 C12 2.05(2) . ?
Pt2 C13 2.09(2) . ?
Pt2 C14 2.118(14) . ?
Pt2 N2 2.183(13) . ?
Pt2 O3 2.265(10) . ?
Pt2 I2 2.785(2) . ?
O1 C10 1.40(2) . ?
O1 C4 1.45(2) . ?
O2 C4 1.37(2) . ?
O2 C11 1.43(2) . ?
O3 C15 1.44(2) . ?
O3 C21 1.46(2) . ?
O4 C15 1.42(2) . ?
O4 C22 1.44(2) . ?
N1 C9 1.32(2) . ?
N1 C5 1.34(2) . ?
N2 C16 1.35(2) . ?
N2 C20 1.37(2) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C5 1.55(2) . ?
C4 H4 1 . ?
C5 C6 1.41(2) . ?
C6 C7 1.41(2) . ?
C6 H6 0.95 . ?
C7 C8 1.40(3) . ?
C7 H7 0.95 . ?
C8 C9 1.40(2) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.52(2) . ?
C15 H15 1 . ?
C16 C17 1.42(2) . ?
C17 C18 1.38(2) . ?
C17 H17 0.95 . ?
C18 C19 1.39(2) . ?
C18 H18 0.95 . ?
C19 C20 1.35(2) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
 
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
C1 Pt1 C3 89.0(7) . . ?
C1 Pt1 C2 85.4(7) . . ?
C3 Pt1 C2 86.5(7) . . ?
C1 Pt1 N1 98.8(6) . . ?
C3 Pt1 N1 90.9(5) . . ?
C2 Pt1 N1 175.0(6) . . ?
C1 Pt1 O1 173.2(6) . . ?
C3 Pt1 O1 88.1(6) . . ?
C2 Pt1 O1 100.5(5) . . ?
N1 Pt1 O1 75.2(4) . . ?
C1 Pt1 I1 93.4(5) . . ?
C3 Pt1 I1 177.5(5) . . ?
C2 Pt1 I1 92.7(5) . . ?
N1 Pt1 I1 89.6(3) . . ?
O1 Pt1 I1 89.7(3) . . ?
C12 Pt2 C13 88.7(8) . . ?
C12 Pt2 C14 87.9(7) . . ?
C13 Pt2 C14 85.6(7) . . ?
C12 Pt2 N2 97.1(7) . . ?
C13 Pt2 N2 173.2(6) . . ?
C14 Pt2 N2 91.0(5) . . ?
C12 Pt2 O3 172.9(6) . . ?
C13 Pt2 O3 98.4(6) . . ?
C14 Pt2 O3 91.9(5) . . ?
N2 Pt2 O3 75.8(4) . . ?
C12 Pt2 I2 91.3(6) . . ?
C13 Pt2 I2 91.3(5) . . ?
C14 Pt2 I2 176.9(4) . . ?
N2 Pt2 I2 92.1(3) . . ?
O3 Pt2 I2 89.2(3) . . ?
C10 O1 C4 111.1(12) . . ?
C10 O1 Pt1 119.8(11) . . ?
C4 O1 Pt1 115.7(8) . . ?
C4 O2 C11 115.4(13) . . ?
C15 O3 C21 111.3(11) . . ?
C15 O3 Pt2 114.6(8) . . ?
C21 O3 Pt2 120.1(9) . . ?
C15 O4 C22 115.0(12) . . ?
C9 N1 C5 119.0(14) . . ?
C9 N1 Pt1 124.6(11) . . ?
C5 N1 Pt1 116.3(10) . . ?
C16 N2 C20 119.1(13) . . ?
C16 N2 Pt2 116.2(9) . . ?
C20 N2 Pt2 124.5(10) . . ?
Pt1 C1 H1A 109.5(5) . . ?
Pt1 C1 H1B 109.5(6) . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5(5) . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5(5) . . ?
Pt1 C2 H2B 109.5(5) . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5(5) . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Pt1 C3 H3A 109.5(5) . . ?
Pt1 C3 H3B 109.5(4) . . ?
H3A C3 H3B 109.5 . . ?
Pt1 C3 H3C 109.5(5) . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 O1 108.7(13) . . ?
O2 C4 C5 115.0(15) . . ?
O1 C4 C5 107.1(12) . . ?
O2 C4 H4 108.6(8) . . ?
O1 C4 H4 108.6(8) . . ?
C5 C4 H4 108.6(8) . . ?
N1 C5 C6 123.6(15) . . ?
N1 C5 C4 121.5(15) . . ?
C6 C5 C4 114.9(16) . . ?
C5 C6 C7 117.2(17) . . ?
C5 C6 H6 121.4(10) . . ?
C7 C6 H6 121.4(11) . . ?
C8 C7 C6 118.5(16) . . ?
C8 C7 H7 120.7(10) . . ?
C6 C7 H7 120.7(11) . . ?
C9 C8 C7 119.1(16) . . ?
C9 C8 H8 120.4(11) . . ?
C7 C8 H8 120.4(10) . . ?
N1 C9 C8 122.4(17) . . ?
N1 C9 H9 118.8(10) . . ?
C8 C9 H9 118.8(11) . . ?
O1 C10 H10A 109.5(9) . . ?
O1 C10 H10B 109.5(9) . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5(10) . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.5(9) . . ?
O2 C11 H11B 109.5(9) . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5(9) . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Pt2 C12 H12A 109.5(5) . . ?
Pt2 C12 H12B 109.5(6) . . ?
H12A C12 H12B 109.5 . . ?
Pt2 C12 H12C 109.5(6) . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Pt2 C13 H13A 109.5(5) . . ?
Pt2 C13 H13B 109.5(5) . . ?
H13A C13 H13B 109.5 . . ?
Pt2 C13 H13C 109.5(5) . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Pt2 C14 H14A 109.5(4) . . ?
Pt2 C14 H14B 109.5(4) . . ?
H14A C14 H14B 109.5 . . ?
Pt2 C14 H14C 109.5(4) . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O3 109.7(12) . . ?
O4 C15 C16 110.8(12) . . ?
O3 C15 C16 110.8(11) . . ?
O4 C15 H15 108.5(7) . . ?
O3 C15 H15 108.5(7) . . ?
C16 C15 H15 108.5(8) . . ?
N2 C16 C17 121.2(14) . . ?
N2 C16 C15 119.9(13) . . ?
C17 C16 C15 118.7(13) . . ?
C18 C17 C16 117.4(15) . . ?
C18 C17 H17 121.3(11) . . ?
C16 C17 H17 121.3(9) . . ?
C17 C18 C19 121.1(16) . . ?
C17 C18 H18 119.5(11) . . ?
C19 C18 H18 119.5(9) . . ?
C20 C19 C18 119.1(16) . . ?
C20 C19 H19 120.5(10) . . ?
C18 C19 H19 120.5(9) . . ?
C19 C20 N2 122.1(16) . . ?
C19 C20 H20 118.9(10) . . ?
N2 C20 H20 118.9(9) . . ?
O3 C21 H21A 109.5(8) . . ?
O3 C21 H21B 109.5(8) . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5(8) . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5(8) . . ?
O4 C22 H22B 109.5(9) . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5(9) . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
 
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
C1 Pt1 O1 C10 -178(5) . . . . ?
C3 Pt1 O1 C10 -113.5(12) . . . . ?
C2 Pt1 O1 C10 -27.4(12) . . . . ?
N1 Pt1 O1 C10 155.0(12) . . . . ?
I1 Pt1 O1 C10 65.3(11) . . . . ?
C1 Pt1 O1 C4 45(5) . . . . ?
C3 Pt1 O1 C4 109.2(11) . . . . ?
C2 Pt1 O1 C4 -164.7(11) . . . . ?
N1 Pt1 O1 C4 17.7(10) . . . . ?
I1 Pt1 O1 C4 -72.0(10) . . . . ?
C12 Pt2 O3 C15 13(5) . . . . ?
C13 Pt2 O3 C15 -172.4(10) . . . . ?
C14 Pt2 O3 C15 101.8(10) . . . . ?
N2 Pt2 O3 C15 11.2(9) . . . . ?
I2 Pt2 O3 C15 -81.1(9) . . . . ?
C12 Pt2 O3 C21 150(5) . . . . ?
C13 Pt2 O3 C21 -35.7(11) . . . . ?
C14 Pt2 O3 C21 -121.5(11) . . . . ?
N2 Pt2 O3 C21 147.9(11) . . . . ?
I2 Pt2 O3 C21 55.6(10) . . . . ?
C1 Pt1 N1 C9 -7.2(13) . . . . ?
C3 Pt1 N1 C9 81.9(12) . . . . ?
C2 Pt1 N1 C9 141(6) . . . . ?
O1 Pt1 N1 C9 169.6(12) . . . . ?
I1 Pt1 N1 C9 -100.6(11) . . . . ?
C1 Pt1 N1 C5 175.3(11) . . . . ?
C3 Pt1 N1 C5 -95.6(11) . . . . ?
C2 Pt1 N1 C5 -37(6) . . . . ?
O1 Pt1 N1 C5 -7.9(10) . . . . ?
I1 Pt1 N1 C5 81.9(10) . . . . ?
C12 Pt2 N2 C16 178.2(11) . . . . ?
C13 Pt2 N2 C16 -34(5) . . . . ?
C14 Pt2 N2 C16 -93.8(11) . . . . ?
O3 Pt2 N2 C16 -2.1(10) . . . . ?
I2 Pt2 N2 C16 86.6(10) . . . . ?
C12 Pt2 N2 C20 -6.8(13) . . . . ?
C13 Pt2 N2 C20 141(5) . . . . ?
C14 Pt2 N2 C20 81.2(12) . . . . ?
O3 Pt2 N2 C20 173.0(13) . . . . ?
I2 Pt2 N2 C20 -98.4(12) . . . . ?
C11 O2 C4 O1 56.9(18) . . . . ?
C11 O2 C4 C5 -63.2(18) . . . . ?
C10 O1 C4 O2 71.8(17) . . . . ?
Pt1 O1 C4 O2 -147.3(9) . . . . ?
C10 O1 C4 C5 -163.4(13) . . . . ?
Pt1 O1 C4 C5 -22.4(15) . . . . ?
C9 N1 C5 C6 0(2) . . . . ?
Pt1 N1 C5 C6 177.8(12) . . . . ?
C9 N1 C5 C4 180.0(13) . . . . ?
Pt1 N1 C5 C4 -2.4(18) . . . . ?
O2 C4 C5 N1 137.7(15) . . . . ?
O1 C4 C5 N1 17(2) . . . . ?
O2 C4 C5 C6 -42.5(19) . . . . ?
O1 C4 C5 C6 -163.5(13) . . . . ?
N1 C5 C6 C7 1(2) . . . . ?
C4 C5 C6 C7 -179.0(14) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C5 N1 C9 C8 -1(2) . . . . ?
Pt1 N1 C9 C8 -178.3(11) . . . . ?
C7 C8 C9 N1 1(2) . . . . ?
C22 O4 C15 O3 61.6(16) . . . . ?
C22 O4 C15 C16 -61.1(16) . . . . ?
C21 O3 C15 O4 79.5(14) . . . . ?
Pt2 O3 C15 O4 -140.1(9) . . . . ?
C21 O3 C15 C16 -157.9(12) . . . . ?
Pt2 O3 C15 C16 -17.4(14) . . . . ?
C20 N2 C16 C17 3(2) . . . . ?
Pt2 N2 C16 C17 177.8(11) . . . . ?
C20 N2 C16 C15 177.5(13) . . . . ?
Pt2 N2 C16 C15 -7.2(17) . . . . ?
O4 C15 C16 N2 138.7(13) . . . . ?
O3 C15 C16 N2 16.6(18) . . . . ?
O4 C15 C16 C17 -46.2(17) . . . . ?
O3 C15 C16 C17 -168.2(13) . . . . ?
N2 C16 C17 C18 -1(2) . . . . ?
C15 C16 C17 C18 -176.1(14) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C17 C18 C19 C20 3(3) . . . . ?
C18 C19 C20 N2 -1(3) . . . . ?
C16 N2 C20 C19 -1(2) . . . . ?
Pt2 N2 C20 C19 -176.2(12) . . . . ?