#------------------------------------------------------------------------------
#$Date: 2025-02-06 04:32:51 +0200 (Thu, 06 Feb 2025) $
#$Revision: 297620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/99/7249914.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7249914
loop_
_publ_author_name
'O'Sullivan, Patrick'
'Previtali, Viola'
'Twamley, Brendan'
'Marmion, Celine J.'
'McDonald, Aidan R.'
'Rozas, Isabel'
_publ_section_title
;
 Platinum(ii) complexes of aryl guanidine-like derivatives as potential
 anticancer agents: between coordination and cyclometallation.
;
_journal_issue                   5
_journal_name_full               'RSC advances'
_journal_page_first              3427
_journal_page_last               3438
_journal_paper_doi               10.1039/d5ra00310e
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C19 H26 Cl2 N6 O3 Pt2 S2, 2(H2 O)'
_chemical_formula_sum            'C19 H30 Cl2 N6 O5 Pt2 S2'
_chemical_formula_weight         947.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.8432(18)
_cell_angle_beta                 93.5680(19)
_cell_angle_gamma                94.7534(19)
_cell_formula_units_Z            2
_cell_length_a                   11.0607(7)
_cell_length_b                   11.0707(7)
_cell_length_c                   12.6727(8)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.89
_cell_measurement_theta_min      2.43
_cell_volume                     1395.22(15)
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49640
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         1.858
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    10.398
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker, 2014/5) was used for absorption correction.
wR2(int) was 0.1309 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.532.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_description       irregular
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6173
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0167P)²+6.3159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5107
_reflns_number_total             6173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra00310e2.cif
_cod_data_source_block           tcd309
_cod_database_code               7249914
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.141
_shelx_estimated_absorpt_t_max   0.746
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.16412(2) 0.29039(2) 0.41208(2) 0.01544(5) Uani 1 1 d . . . . .
Pt2 Pt 0.27240(2) 0.25330(2) -0.06543(2) 0.01458(5) Uani 1 1 d . . . . .
Cl1 Cl 0.06694(12) 0.07092(12) 0.37631(11) 0.0260(3) Uani 1 1 d . . . . .
Cl2 Cl 0.28421(11) 0.01567(11) -0.16305(10) 0.0236(3) Uani 1 1 d . . . . .
S1 S 0.01329(11) 0.30218(12) 0.29415(11) 0.0199(2) Uani 1 1 d . . . . .
S2 S 0.44111(11) 0.26810(12) 0.04542(10) 0.0177(2) Uani 1 1 d . . . . .
O12 O 0.3161(3) 0.8521(3) 0.3673(3) 0.0239(8) Uani 1 1 d . . . . .
O25 O 0.0013(3) 0.4216(4) 0.2717(4) 0.0324(9) Uani 1 1 d . . . . .
O28 O 0.4995(3) 0.3962(3) 0.1419(3) 0.0232(8) Uani 1 1 d . . . . .
N1 N 0.2809(4) 0.2632(4) 0.5244(3) 0.0209(9) Uani 1 1 d . . . . .
H1A H 0.2881 0.1793 0.5102 0.025 Uiso 1 1 calc R U . . .
N3 N 0.3963(4) 0.3247(4) 0.7019(4) 0.0214(9) Uani 1 1 d . . . . .
H3A H 0.3828 0.2426 0.6963 0.026 Uiso 1 1 calc R U . . .
H3B H 0.4412 0.3873 0.7633 0.026 Uiso 1 1 calc R U . . .
N4 N 0.3743(4) 0.4817(4) 0.6310(3) 0.0186(8) Uani 1 1 d . . . . .
H4A H 0.4108 0.5394 0.6996 0.022 Uiso 1 1 calc R U . . .
N19 N 0.1174(4) 0.4425(4) -0.1549(3) 0.0185(8) Uani 1 1 d . . . . .
H19A H 0.0994 0.4951 -0.1884 0.022 Uiso 1 1 calc R U . . .
N21 N 0.0295(4) 0.2706(4) -0.3270(3) 0.0227(9) Uani 1 1 d . . . . .
H21A H 0.0111 0.1849 -0.3740 0.027 Uiso 1 1 calc R U . . .
H21B H 0.0051 0.3316 -0.3482 0.027 Uiso 1 1 calc R U . . .
N22 N 0.1334(4) 0.2226(4) -0.1871(3) 0.0202(9) Uani 1 1 d . . . . .
H22A H 0.0937 0.1412 -0.2205 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3480(4) 0.3545(5) 0.6163(4) 0.0164(9) Uani 1 1 d . . . . .
C5 C 0.3493(4) 0.5315(5) 0.5479(4) 0.0165(9) Uani 1 1 d . . . . .
C6 C 0.2631(4) 0.4673(5) 0.4491(4) 0.0157(9) Uani 1 1 d . . . . .
C7 C 0.2522(4) 0.5334(5) 0.3764(4) 0.0163(9) Uani 1 1 d . . . . .
H7A H 0.1982 0.4908 0.3064 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3158(4) 0.6582(4) 0.4006(4) 0.0158(9) Uani 1 1 d . . . . .
C9 C 0.3982(4) 0.7214(5) 0.5020(4) 0.0182(10) Uani 1 1 d . . . . .
H9A H 0.4411 0.8073 0.5216 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4158(4) 0.6564(5) 0.5730(4) 0.0184(10) Uani 1 1 d . . . . .
H10A H 0.4740 0.6968 0.6401 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2950(4) 0.7288(5) 0.3254(4) 0.0182(10) Uani 1 1 d . . . . .
C13 C 0.2492(4) 0.6511(5) 0.1992(4) 0.0168(9) Uani 1 1 d . . . . .
C14 C 0.2767(4) 0.5217(5) 0.1357(4) 0.0159(9) Uani 1 1 d . . . . .
H14A H 0.3245 0.4830 0.1755 0.019 Uiso 1 1 calc R U . . .
C15 C 0.2386(4) 0.4450(5) 0.0173(4) 0.0171(9) Uani 1 1 d . . . . .
C16 C 0.1662(4) 0.5055(5) -0.0374(4) 0.0155(9) Uani 1 1 d . . . . .
C17 C 0.1372(4) 0.6369(5) 0.0261(4) 0.0191(10) Uani 1 1 d . . . . .
H17A H 0.0876 0.6754 -0.0125 0.023 Uiso 1 1 calc R U . . .
C18 C 0.1788(4) 0.7108(5) 0.1424(4) 0.0174(10) Uani 1 1 d . . . . .
H18A H 0.1604 0.8000 0.1833 0.021 Uiso 1 1 calc R U . . .
C20 C 0.0953(4) 0.3087(5) -0.2222(4) 0.0177(10) Uani 1 1 d . . . . .
C23 C -0.1250(5) 0.2745(5) 0.3485(5) 0.0267(12) Uani 1 1 d . . . . .
H23A H -0.1275 0.1905 0.3572 0.040 Uiso 1 1 calc R U . . .
H23B H -0.1942 0.2687 0.2937 0.040 Uiso 1 1 calc R U . . .
H23C H -0.1300 0.3490 0.4247 0.040 Uiso 1 1 calc R U . . .
C24 C 0.0029(5) 0.1624(5) 0.1540(4) 0.0274(12) Uani 1 1 d . . . . .
H24A H 0.0057 0.0797 0.1643 0.041 Uiso 1 1 calc R U . . .
H24B H 0.0715 0.1740 0.1124 0.041 Uiso 1 1 calc R U . . .
H24C H -0.0741 0.1571 0.1087 0.041 Uiso 1 1 calc R U . . .
C26 C 0.5560(5) 0.2079(5) -0.0480(5) 0.0268(12) Uani 1 1 d . . . . .
H26A H 0.5246 0.1211 -0.1123 0.040 Uiso 1 1 calc R U . . .
H26B H 0.6269 0.1972 -0.0036 0.040 Uiso 1 1 calc R U . . .
H26C H 0.5804 0.2721 -0.0797 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4239(5) 0.1532(5) 0.1087(5) 0.0285(12) Uani 1 1 d . . . . .
H27A H 0.3854 0.0661 0.0492 0.043 Uiso 1 1 calc R U . . .
H27B H 0.3724 0.1868 0.1728 0.043 Uiso 1 1 calc R U . . .
H27C H 0.5042 0.1430 0.1390 0.043 Uiso 1 1 calc R U . . .
O1S O 0.3712(5) 1.0406(5) 0.2785(4) 0.0631(15) Uani 1 1 d D . . . .
H1B H 0.3538(6) 0.9801(7) 0.3068(5) 0.095 Uiso 1 1 d DR U . . .
H1C H 0.3205(7) 1.1019(7) 0.3114(5) 0.095 Uiso 1 1 d DR U . . .
O2S O 0.2996(5) 1.0401(4) 0.5964(3) 0.0453(12) Uani 1 1 d D . . . .
H2A H 0.3050(5) 0.9794(6) 0.5222(7) 0.068 Uiso 1 1 d DR U . . .
H2B H 0.2956(5) 1.0337(4) 0.6622(6) 0.068 Uiso 1 1 d DR U . . .
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'
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'
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'
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 89.12(18) . . ?
N1 Pt1 S1 171.31(12) . . ?
C6 Pt1 S1 98.44(14) . . ?
N1 Pt1 Cl1 84.54(12) . . ?
C6 Pt1 Cl1 173.21(14) . . ?
S1 Pt1 Cl1 88.06(4) . . ?
N22 Pt2 C15 88.79(17) . . ?
N22 Pt2 S2 171.00(12) . . ?
C15 Pt2 S2 97.91(13) . . ?
N22 Pt2 Cl2 86.65(12) . . ?
C15 Pt2 Cl2 172.25(13) . . ?
S2 Pt2 Cl2 87.32(4) . . ?
O25 S1 C23 104.9(2) . . ?
O25 S1 C24 106.4(3) . . ?
C23 S1 C24 103.1(2) . . ?
O25 S1 Pt1 123.42(15) . . ?
C23 S1 Pt1 107.10(19) . . ?
C24 S1 Pt1 110.07(19) . . ?
O28 S2 C26 105.1(2) . . ?
O28 S2 C27 105.4(2) . . ?
C26 S2 C27 103.0(3) . . ?
O28 S2 Pt2 123.22(15) . . ?
C26 S2 Pt2 107.65(18) . . ?
C27 S2 Pt2 110.59(19) . . ?
C2 N1 Pt1 128.0(3) . . ?
C2 N1 H1A 116.0 . . ?
Pt1 N1 H1A 116.0 . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C2 N4 C5 126.5(4) . . ?
C2 N4 H4A 116.8 . . ?
C5 N4 H4A 116.8 . . ?
C20 N19 C16 126.4(4) . . ?
C20 N19 H19A 116.8 . . ?
C16 N19 H19A 116.8 . . ?
C20 N21 H21A 120.0 . . ?
C20 N21 H21B 120.0 . . ?
H21A N21 H21B 120.0 . . ?
C20 N22 Pt2 127.6(3) . . ?
C20 N22 H22A 116.2 . . ?
Pt2 N22 H22A 116.2 . . ?
N1 C2 N4 122.6(4) . . ?
N1 C2 N3 121.2(4) . . ?
N4 C2 N3 116.2(4) . . ?
N4 C5 C6 124.3(4) . . ?
N4 C5 C10 114.3(4) . . ?
C6 C5 C10 121.4(4) . . ?
C7 C6 C5 115.4(4) . . ?
C7 C6 Pt1 122.1(3) . . ?
C5 C6 Pt1 122.4(3) . . ?
C8 C7 C6 124.1(4) . . ?
C8 C7 H7A 118.0 . . ?
C6 C7 H7A 118.0 . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 C11 122.2(4) . . ?
C9 C8 C11 118.8(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C9 C10 C5 121.4(4) . . ?
C9 C10 H10A 119.3 . . ?
C5 C10 H10A 119.3 . . ?
O12 C11 C8 119.8(4) . . ?
O12 C11 C13 120.0(4) . . ?
C8 C11 C13 120.2(4) . . ?
C14 C13 C18 119.1(4) . . ?
C14 C13 C11 121.4(4) . . ?
C18 C13 C11 119.5(4) . . ?
C13 C14 C15 124.1(4) . . ?
C13 C14 H14A 117.9 . . ?
C15 C14 H14A 117.9 . . ?
C14 C15 C16 115.9(4) . . ?
C14 C15 Pt2 121.5(3) . . ?
C16 C15 Pt2 122.3(3) . . ?
N19 C16 C15 123.9(4) . . ?
N19 C16 C17 115.5(4) . . ?
C15 C16 C17 120.6(4) . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C13 118.5(4) . . ?
C17 C18 H18A 120.8 . . ?
C13 C18 H18A 120.8 . . ?
N22 C20 N21 122.3(4) . . ?
N22 C20 N19 121.8(4) . . ?
N21 C20 N19 115.9(4) . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H1B O1S H1C 103.3 . . ?
H2A O2S H2B 133.2 . . ?
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 1.995(4) . ?
Pt1 C6 2.016(5) . ?
Pt1 S1 2.2189(12) . ?
Pt1 Cl1 2.4177(12) . ?
Pt2 N22 2.008(4) . ?
Pt2 C15 2.013(5) . ?
Pt2 S2 2.2162(12) . ?
Pt2 Cl2 2.4105(12) . ?
S1 O25 1.478(4) . ?
S1 C23 1.772(5) . ?
S1 C24 1.788(5) . ?
S2 O28 1.488(3) . ?
S2 C26 1.768(5) . ?
S2 C27 1.770(5) . ?
O12 C11 1.234(6) . ?
N1 C2 1.307(6) . ?
N1 H1A 0.8800 . ?
N3 C2 1.353(6) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C2 1.344(6) . ?
N4 C5 1.403(6) . ?
N4 H4A 0.8800 . ?
N19 C20 1.355(6) . ?
N19 C16 1.400(6) . ?
N19 H19A 0.8800 . ?
N21 C20 1.353(6) . ?
N21 H21A 0.8800 . ?
N21 H21B 0.8800 . ?
N22 C20 1.297(6) . ?
N22 H22A 0.8800 . ?
C5 C6 1.405(6) . ?
C5 C10 1.410(6) . ?
C6 C7 1.401(6) . ?
C7 C8 1.397(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.401(6) . ?
C8 C11 1.484(6) . ?
C9 C10 1.382(7) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C13 1.491(6) . ?
C13 C14 1.388(6) . ?
C13 C18 1.406(7) . ?
C14 C15 1.394(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.408(6) . ?
C16 C17 1.412(7) . ?
C17 C18 1.376(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1S H1B 0.896(7) . ?
O1S H1C 0.896(7) . ?
O2S H2A 0.907(7) . ?
O2S H2B 0.869(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O2S 0.88 2.24 2.989(6) 143 1_545
N3 H3A O2S 0.88 2.15 2.929(6) 148 1_545
N3 H3B O28 0.88 2.20 2.964(5) 145 2_666
N4 H4A O28 0.88 1.99 2.824(5) 158 2_666
N19 H19A O25 0.88 2.01 2.852(5) 159 2_565
N21 H21B O25 0.88 2.50 3.230(6) 141 2_565
N22 H22A Cl1 0.88 2.75 3.580(4) 158 2
C23 H23A Cl1 0.98 2.67 3.329(6) 125 .
C24 H24A Cl1 0.98 2.77 3.425(5) 125 .
C26 H26A Cl2 0.98 2.74 3.389(5) 125 .
C26 H26A O1S 0.98 2.54 3.265(7) 131 2_665
C27 H27A Cl2 0.98 2.66 3.332(5) 126 .
O1S H1B O12 0.90 1.90 2.800(6) 180 .
O1S H1C N1 0.90 2.63 3.335(6) 137 1_565
O2S H2A O12 0.91 1.89 2.801(5) 180 .
O2S H2B Cl2 0.87 2.32 3.184(4) 180 1_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N1 C2 N4 -19.6(7) . . . . ?
Pt1 N1 C2 N3 161.2(4) . . . . ?
C5 N4 C2 N1 -8.6(8) . . . . ?
C5 N4 C2 N3 170.6(4) . . . . ?
C2 N4 C5 C6 19.2(8) . . . . ?
C2 N4 C5 C10 -162.8(5) . . . . ?
N4 C5 C6 C7 -179.7(4) . . . . ?
C10 C5 C6 C7 2.4(7) . . . . ?
N4 C5 C6 Pt1 -1.0(7) . . . . ?
C10 C5 C6 Pt1 -178.8(4) . . . . ?
C5 C6 C7 C8 -3.5(7) . . . . ?
Pt1 C6 C7 C8 177.7(4) . . . . ?
C6 C7 C8 C9 1.6(7) . . . . ?
C6 C7 C8 C11 -175.7(4) . . . . ?
C7 C8 C9 C10 1.6(7) . . . . ?
C11 C8 C9 C10 178.9(4) . . . . ?
C8 C9 C10 C5 -2.6(7) . . . . ?
N4 C5 C10 C9 -177.5(4) . . . . ?
C6 C5 C10 C9 0.6(7) . . . . ?
C7 C8 C11 O12 153.9(5) . . . . ?
C9 C8 C11 O12 -23.3(7) . . . . ?
C7 C8 C11 C13 -26.3(7) . . . . ?
C9 C8 C11 C13 156.5(4) . . . . ?
O12 C11 C13 C14 149.5(5) . . . . ?
C8 C11 C13 C14 -30.3(7) . . . . ?
O12 C11 C13 C18 -29.2(7) . . . . ?
C8 C11 C13 C18 151.0(4) . . . . ?
C18 C13 C14 C15 -0.1(7) . . . . ?
C11 C13 C14 C15 -178.8(4) . . . . ?
C13 C14 C15 C16 -1.1(7) . . . . ?
C13 C14 C15 Pt2 -175.6(4) . . . . ?
C20 N19 C16 C15 23.5(7) . . . . ?
C20 N19 C16 C17 -155.9(5) . . . . ?
C14 C15 C16 N19 -178.5(4) . . . . ?
Pt2 C15 C16 N19 -4.1(6) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
Pt2 C15 C16 C17 175.3(3) . . . . ?
N19 C16 C17 C18 180.0(4) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C16 C17 C18 C13 -1.8(7) . . . . ?
C14 C13 C18 C17 1.6(7) . . . . ?
C11 C13 C18 C17 -179.7(4) . . . . ?
Pt2 N22 C20 N21 158.3(4) . . . . ?
Pt2 N22 C20 N19 -22.9(7) . . . . ?
C16 N19 C20 N22 -9.5(8) . . . . ?
C16 N19 C20 N21 169.4(4) . . . . ?
