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#$Date: 2025-08-20 16:59:05 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301833 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/28/4112892.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_4112892
loop_
_publ_author_name
'Biswaroop Chatterjee'
'Juan C. Noveron'
'Marino J. E. Resendiz'
'Jie Liu'
'Takuya Yamamoto'
'Daniel Parker'
'Martin Cinke'
'Cattien V. Nguyen'
'Atta M. Arif'
'Peter J. Stang'
_publ_section_title
;
 Self-Assembly of Flexible Supramolecular Metallacyclic Ensembles:
 Structures and Adsorption Properties of Their Nanoporous Crystalline
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10645
_journal_page_last               10656
_journal_paper_doi               10.1021/ja0388919
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C50 H74 F12 N4 O21 P4 Pt2 S4'
_chemical_formula_weight         1937.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.8587(7)
_cell_angle_beta                 88.1624(8)
_cell_angle_gamma                80.5377(16)
_cell_formula_units_Z            1
_cell_length_a                   8.8035(2)
_cell_length_b                   9.1015(2)
_cell_length_c                   23.3350(7)
_cell_measurement_reflns_used    5074
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1843.32(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11961
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    4.089
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.4280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinwski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       plate
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.887
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8082
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+4.4478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                7006
_reflns_number_total             8082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0388919si20040709_024047_5.cif
_cod_data_source_block           complex8
_cod_database_code               4112892
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.11299(2) -0.02680(2) 0.810198(9) 0.02449(9) Uani 1 1 d . . .
P1 P 0.29787(15) 0.04220(15) 0.86401(7) 0.0287(3) Uani 1 1 d . . .
P2 P 0.07111(16) -0.22084(14) 0.86575(7) 0.0287(3) Uani 1 1 d . . .
S1 S 0.18516(15) 0.73747(15) 0.08828(6) 0.0306(3) Uani 1 1 d D . .
F1 F 0.4491(5) 0.5953(5) 0.0490(2) 0.0792(16) Uani 1 1 d D . .
F2 F 0.2612(5) 0.4822(4) 0.0349(2) 0.0686(13) Uani 1 1 d D . .
F3 F 0.3543(7) 0.4874(6) 0.1180(3) 0.100(2) Uani 1 1 d D . .
O5 O 0.1576(6) 0.8040(5) 0.0337(2) 0.0582(13) Uani 1 1 d D . .
O6 O 0.0550(5) 0.6861(5) 0.1150(2) 0.0542(13) Uani 1 1 d D . .
O7 O 0.2691(5) 0.8169(6) 0.1258(2) 0.0648(15) Uani 1 1 d D . .
C22 C 0.3184(7) 0.5682(7) 0.0722(3) 0.0467(16) Uani 1 1 d D . .
S2 S 0.5889(2) 0.3614(2) 0.29911(11) 0.0348(5) Uani 0.75 1 d PD A 1
F4 F 0.4482(12) 0.6287(7) 0.2853(6) 0.133(4) Uani 0.75 1 d PD A 1
F5 F 0.3439(10) 0.4678(16) 0.2431(4) 0.150(5) Uani 0.75 1 d PD A 1
F6 F 0.3192(7) 0.4907(8) 0.3357(3) 0.072(2) Uani 0.75 1 d PD A 1
O8 O 0.5347(9) 0.2192(6) 0.2981(5) 0.076(3) Uani 0.75 1 d PD A 1
O9 O 0.6379(10) 0.4003(13) 0.3522(4) 0.103(3) Uani 0.75 1 d PD A 1
O10 O 0.6872(12) 0.3873(14) 0.2514(6) 0.090(8) Uani 0.75 1 d PD A 1
S2' S 0.5486(16) 0.3313(15) 0.2792(7) 0.106(5) Uiso 0.25 1 d PD A 2
F4' F 0.399(3) 0.589(2) 0.2524(10) 0.081(7) Uiso 0.25 1 d PD A 2
F5' F 0.472(5) 0.571(5) 0.3363(17) 0.33(4) Uiso 0.25 1 d PD A 2
F6' F 0.287(2) 0.455(3) 0.3078(13) 0.093(9) Uiso 0.25 1 d PD A 2
O8' O 0.453(5) 0.261(5) 0.241(2) 0.27(3) Uiso 0.25 1 d PD A 2
O9' O 0.581(4) 0.257(4) 0.3308(13) 0.145(17) Uiso 0.25 1 d PD A 2
O10' O 0.682(4) 0.379(5) 0.253(2) 0.12(3) Uiso 0.25 1 d PD A 2
C23 C 0.4196(9) 0.4940(9) 0.2916(4) 0.086(4) Uani 1 1 d D . .
O1 O 0.0500(5) 0.5267(5) 0.5943(2) 0.0438(11) Uani 1 1 d . . .
O2 O 0.2452(5) 0.3518(4) 0.56300(18) 0.0372(9) Uani 1 1 d . . .
O3 O 0.3200(4) 0.1922(4) 0.41978(19) 0.0373(9) Uani 1 1 d . . .
O4 O 0.4485(5) -0.0355(5) 0.3975(2) 0.0490(12) Uani 1 1 d . . .
N1 N 0.1394(5) 0.1394(5) 0.7498(2) 0.0253(9) Uani 1 1 d . . .
N2 N 0.0534(5) 0.0689(5) 0.2478(2) 0.0268(9) Uani 1 1 d . . .
C1 C 0.0457(6) 0.2717(5) 0.7476(2) 0.0288(11) Uani 1 1 d . . .
H1 H -0.0228 0.3019 0.7793 0.035 Uiso 1 1 calc R . .
C2 C 0.0457(6) 0.3647(5) 0.7012(3) 0.0292(11) Uani 1 1 d . . .
H2 H -0.0208 0.4582 0.7009 0.035 Uiso 1 1 calc R . .
C3 C 0.1441(6) 0.3200(5) 0.6547(2) 0.0272(11) Uani 1 1 d . . .
C4 C 0.2432(6) 0.1862(6) 0.6573(3) 0.0333(12) Uani 1 1 d . . .
H4 H 0.3145 0.1555 0.6265 0.040 Uiso 1 1 calc R . .
C5 C 0.2375(6) 0.0984(6) 0.7046(3) 0.0337(13) Uani 1 1 d . . .
H5 H 0.3048 0.0056 0.7059 0.040 Uiso 1 1 calc R . .
C6 C 0.1404(6) 0.4142(6) 0.6010(3) 0.0325(12) Uani 1 1 d . . .
C7 C 0.2606(7) 0.4294(6) 0.5096(3) 0.0364(13) Uani 1 1 d . . .
H7A H 0.2594 0.5368 0.5168 0.044 Uiso 1 1 calc R . .
H7B H 0.1750 0.4186 0.4843 0.044 Uiso 1 1 calc R . .
C8 C 0.4137(7) 0.3589(7) 0.4822(3) 0.0385(13) Uani 1 1 d . . .
H8A H 0.4327 0.4157 0.4472 0.046 Uiso 1 1 calc R . .
H8B H 0.4963 0.3686 0.5090 0.046 Uiso 1 1 calc R . .
C9 C 0.4252(7) 0.1985(7) 0.4663(3) 0.0416(14) Uani 1 1 d . . .
H9A H 0.5320 0.1569 0.4536 0.050 Uiso 1 1 calc R . .
H9B H 0.3958 0.1403 0.4995 0.050 Uiso 1 1 calc R . .
C10 C 0.3506(6) 0.0715(7) 0.3880(3) 0.0379(14) Uani 1 1 d . . .
C11 C 0.2460(6) 0.0755(6) 0.3383(3) 0.0310(12) Uani 1 1 d . . .
C12 C 0.2876(6) -0.0201(6) 0.2934(3) 0.0349(13) Uani 1 1 d . . .
H12 H 0.3836 -0.0855 0.2933 0.042 Uiso 1 1 calc R . .
C13 C 0.1909(6) -0.0221(6) 0.2482(3) 0.0313(12) Uani 1 1 d . . .
H13 H 0.2213 -0.0884 0.2170 0.038 Uiso 1 1 calc R . .
C14 C 0.0116(6) 0.1647(6) 0.2921(3) 0.0321(12) Uani 1 1 d . . .
H14 H -0.0854 0.2284 0.2917 0.038 Uiso 1 1 calc R . .
C15 C 0.1057(6) 0.1719(6) 0.3373(3) 0.0323(12) Uani 1 1 d . . .
H15 H 0.0757 0.2415 0.3674 0.039 Uiso 1 1 calc R . .
C16 C 0.3360(7) 0.2257(6) 0.8458(3) 0.0417(15) Uani 1 1 d . . .
H16A H 0.2433 0.2992 0.8538 0.063 Uiso 1 1 calc R . .
H16B H 0.3650 0.2286 0.8049 0.063 Uiso 1 1 calc R . .
H16C H 0.4205 0.2489 0.8686 0.063 Uiso 1 1 calc R . .
C17 C 0.2619(7) 0.0585(7) 0.9399(3) 0.0400(14) Uani 1 1 d . . .
H17A H 0.3483 0.0944 0.9577 0.060 Uiso 1 1 calc R . .
H17B H 0.2507 -0.0391 0.9558 0.060 Uiso 1 1 calc R . .
H17C H 0.1669 0.1292 0.9478 0.060 Uiso 1 1 calc R . .
C18 C 0.4830(7) -0.0759(7) 0.8530(3) 0.0482(17) Uani 1 1 d . . .
H18A H 0.5639 -0.0265 0.8684 0.072 Uiso 1 1 calc R . .
H18B H 0.5032 -0.0944 0.8119 0.072 Uiso 1 1 calc R . .
H18C H 0.4821 -0.1709 0.8728 0.072 Uiso 1 1 calc R . .
C19 C 0.2347(7) -0.3351(6) 0.8957(3) 0.0416(15) Uani 1 1 d . . .
H19A H 0.2789 -0.2779 0.9246 0.062 Uiso 1 1 calc R . .
H19B H 0.3122 -0.3670 0.8653 0.062 Uiso 1 1 calc R . .
H19C H 0.2024 -0.4229 0.9138 0.062 Uiso 1 1 calc R . .
C20 C -0.0150(9) -0.3560(7) 0.8261(3) 0.0484(17) Uani 1 1 d . . .
H20A H 0.0518 -0.3914 0.7929 0.073 Uiso 1 1 calc R . .
H20B H -0.1162 -0.3091 0.8130 0.073 Uiso 1 1 calc R . .
H20C H -0.0271 -0.4403 0.8511 0.073 Uiso 1 1 calc R . .
C21 C -0.0644(6) -0.1663(6) 0.9246(3) 0.0369(13) Uani 1 1 d . . .
H21A H -0.0888 -0.2555 0.9441 0.055 Uiso 1 1 calc R . .
H21B H -0.1589 -0.1085 0.9099 0.055 Uiso 1 1 calc R . .
H21C H -0.0191 -0.1053 0.9518 0.055 Uiso 1 1 calc R . .
C24 C 0.1796(8) 0.7576(6) 0.4213(3) 0.077(5) Uiso 0.50 1 d PRD B -1
H24A H 0.1800 0.6498 0.4220 0.115 Uiso 0.50 1 calc PR C -1
H24B H 0.2858 0.7770 0.4216 0.115 Uiso 0.50 1 calc PR D -1
H24C H 0.1305 0.7998 0.3865 0.115 Uiso 0.50 1 calc PR E -1
C25 C 0.0959(8) 0.8245(6) 0.4705(3) 0.076(5) Uiso 0.50 1 d PRD B -1
H25A H 0.1442 0.7821 0.5059 0.091 Uiso 0.50 1 calc PR F -1
H25B H -0.0116 0.8054 0.4706 0.091 Uiso 0.50 1 calc PR G -1
O11 O 0.0982(8) 0.9852(6) 0.4680(3) 0.134(6) Uiso 0.50 1 d PRD B -1
C26 C 0.0221(8) 1.0705(6) 0.5192(3) 0.161(13) Uiso 0.50 1 d PRD B -1
H26A H 0.0784 1.1508 0.5307 0.194 Uiso 0.50 1 calc PR H -1
H26B H 0.0112 1.0044 0.5523 0.194 Uiso 0.50 1 calc PR I -1
C27 C -0.1365(8) 1.1337(6) 0.4936(3) 0.133(10) Uiso 0.50 1 d PRD B -1
H27A H -0.2014 1.1940 0.5227 0.199 Uiso 0.50 1 calc PR J -1
H27B H -0.1873 1.0512 0.4817 0.199 Uiso 0.50 1 calc PR K -1
H27C H -0.1207 1.1959 0.4603 0.199 Uiso 0.50 1 calc PR L -1
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'
F F 0.0171 0.0103 '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'
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'
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
N1 Pt1 N2 81.40(17) . 2_556
N1 Pt1 P1 90.93(12) . .
N2 Pt1 P1 172.32(12) 2_556 .
N1 Pt1 P2 172.40(12) . .
N2 Pt1 P2 91.54(12) 2_556 .
P1 Pt1 P2 96.11(5) . .
C17 P1 C16 101.8(3) . .
C17 P1 C18 106.9(3) . .
C16 P1 C18 103.7(3) . .
C17 P1 Pt1 117.9(2) . .
C16 P1 Pt1 112.2(2) . .
C18 P1 Pt1 112.8(3) . .
C19 P2 C21 106.5(3) . .
C19 P2 C20 102.1(3) . .
C21 P2 C20 104.1(3) . .
C19 P2 Pt1 118.0(2) . .
C21 P2 Pt1 112.92(17) . .
C20 P2 Pt1 111.8(2) . .
O5 S1 O6 114.7(3) . .
O5 S1 O7 114.7(3) . .
O6 S1 O7 114.4(3) . .
O5 S1 C22 103.6(3) . .
O6 S1 C22 103.9(3) . .
O7 S1 C22 103.4(3) . .
F3 C22 F1 106.4(6) . .
F3 C22 F2 107.3(6) . .
F1 C22 F2 106.2(5) . .
F3 C22 S1 112.7(5) . .
F1 C22 S1 112.1(4) . .
F2 C22 S1 111.7(4) . .
O9 S2 O10 114.8(8) . .
O9 S2 O8 114.5(6) . .
O10 S2 O8 114.9(8) . .
O9 S2 C23 101.6(6) . .
O10 S2 C23 104.9(5) . .
O8 S2 C23 104.0(4) . .
O9' S2' O10' 113(2) . .
O9' S2' O8' 115(2) . .
O10' S2' O8' 116(2) . .
O9' S2' C23 110.0(17) . .
O10' S2' C23 104.6(18) . .
O8' S2' C23 97.1(17) . .
F4' C23 F4 45.8(12) . .
F4' C23 F6' 110.1(15) . .
F4 C23 F6' 127.0(13) . .
F4' C23 F6 123.0(13) . .
F4 C23 F6 109.3(8) . .
F6' C23 F6 35.5(12) . .
F4' C23 F5 58.9(12) . .
F4 C23 F5 104.7(10) . .
F6' C23 F5 72.1(14) . .
F6 C23 F5 106.5(8) . .
F4' C23 F5' 104(2) . .
F4 C23 F5' 58(2) . .
F6' C23 F5' 109(2) . .
F6 C23 F5' 73(2) . .
F5 C23 F5' 160(2) . .
F4' C23 S2' 118.7(13) . .
F4 C23 S2' 126.2(8) . .
F6' C23 S2' 106.8(12) . .
F6 C23 S2' 115.7(8) . .
F5 C23 S2' 89.8(8) . .
F5' C23 S2' 108.4(19) . .
F4' C23 S2 124.8(13) . .
F4 C23 S2 112.6(7) . .
F6' C23 S2 117.6(12) . .
F6 C23 S2 112.0(6) . .
F5 C23 S2 111.4(7) . .
F5' C23 S2 86.3(19) . .
S2' C23 S2 22.3(5) . .
C6 O2 C7 117.6(4) . .
C10 O3 C9 114.6(4) . .
C1 N1 C5 118.3(5) . .
C1 N1 Pt1 123.9(4) . .
C5 N1 Pt1 116.6(3) . .
C13 N2 C14 119.3(5) . .
C13 N2 Pt1 119.4(4) . 2_556
C14 N2 Pt1 119.7(3) . 2_556
N1 C1 C2 122.2(5) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C1 C2 C3 118.9(5) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C4 C3 C2 119.1(5) . .
C4 C3 C6 120.2(5) . .
C2 C3 C6 120.7(5) . .
C5 C4 C3 119.2(5) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
N1 C5 C4 122.2(5) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
O1 C6 O2 126.0(5) . .
O1 C6 C3 123.7(5) . .
O2 C6 C3 110.3(4) . .
O2 C7 C8 106.3(5) . .
O2 C7 H7A 110.5 . .
C8 C7 H7A 110.5 . .
O2 C7 H7B 110.5 . .
C8 C7 H7B 110.5 . .
H7A C7 H7B 108.7 . .
C9 C8 C7 115.1(5) . .
C9 C8 H8A 108.5 . .
C7 C8 H8A 108.5 . .
C9 C8 H8B 108.5 . .
C7 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
O3 C9 C8 106.7(5) . .
O3 C9 H9A 110.4 . .
C8 C9 H9A 110.4 . .
O3 C9 H9B 110.4 . .
C8 C9 H9B 110.4 . .
H9A C9 H9B 108.6 . .
O4 C10 O3 125.4(6) . .
O4 C10 C11 122.1(6) . .
O3 C10 C11 112.5(5) . .
C12 C11 C15 119.0(5) . .
C12 C11 C10 119.2(5) . .
C15 C11 C10 121.8(5) . .
C11 C12 C13 120.2(5) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
N2 C13 C12 120.8(5) . .
N2 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
N2 C14 C15 121.6(5) . .
N2 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C14 C15 C11 119.0(5) . .
C14 C15 H15 120.5 . .
C11 C15 H15 120.5 . .
P1 C16 H16A 109.5 . .
P1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
P1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
P1 C17 H17A 109.5 . .
P1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
P1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
P1 C18 H18A 109.5 . .
P1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
P1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
P2 C19 H19A 109.5 . .
P2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
P2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
P2 C20 H20A 109.5 . .
P2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
P2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
P2 C21 H21A 109.5 . .
P2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
P2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C24 C25 O11 107.8 . .
C24 C25 H25A 110.1 . .
O11 C25 H25A 110.1 . .
C24 C25 H25B 110.1 . .
O11 C25 H25B 110.1 . .
H25A C25 H25B 108.5 . .
C25 O11 C26 114.1 . .
O11 C26 C27 99.5 . .
O11 C26 H26A 111.9 . .
C27 C26 H26A 111.9 . .
O11 C26 H26B 111.9 . .
C27 C26 H26B 111.9 . .
H26A C26 H26B 109.6 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 2.101(4) .
Pt1 N2 2.107(4) 2_556
Pt1 P1 2.2564(14) .
Pt1 P2 2.2600(14) .
P1 C17 1.792(7) .
P1 C16 1.804(6) .
P1 C18 1.810(6) .
P2 C19 1.793(6) .
P2 C21 1.805(5) .
P2 C20 1.816(6) .
S1 O5 1.420(5) .
S1 O6 1.431(4) .
S1 O7 1.434(5) .
S1 C22 1.808(6) .
F1 C22 1.317(7) .
F2 C22 1.336(8) .
F3 C22 1.313(8) .
S2 O9 1.391(8) .
S2 O10 1.430(8) .
S2 O8 1.451(6) .
S2 C23 1.770(7) .
F4 C23 1.298(10) .
F5 C23 1.371(12) .
F6 C23 1.339(9) .
S2' O9' 1.395(16) .
S2' O10' 1.439(16) .
S2' O8' 1.460(16) .
S2' C23 1.730(13) .
F4' C23 1.251(15) .
F5' C23 1.388(16) .
F6' C23 1.318(15) .
O1 C6 1.202(7) .
O2 C6 1.319(7) .
O2 C7 1.445(7) .
O3 C10 1.312(7) .
O3 C9 1.456(7) .
O4 C10 1.214(7) .
N1 C1 1.345(6) .
N1 C5 1.353(7) .
N2 C13 1.350(7) .
N2 C14 1.356(7) .
N2 Pt1 2.107(4) 2_556
C1 C2 1.374(8) .
C1 H1 0.9500 .
C2 C3 1.384(8) .
C2 H2 0.9500 .
C3 C4 1.379(7) .
C3 C6 1.514(8) .
C4 C5 1.366(8) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C7 C8 1.516(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.494(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.502(8) .
C11 C12 1.366(8) .
C11 C15 1.393(7) .
C12 C13 1.378(8) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.370(8) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C24 C25 1.4260 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 O11 1.4676 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
O11 C26 1.5035 .
C26 C27 1.5577 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
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
N1 Pt1 P1 C17 135.2(3) .
N2 Pt1 P1 C17 137.0(9) 2_556
P2 Pt1 P1 C17 -47.7(2) .
N1 Pt1 P1 C16 17.4(3) .
N2 Pt1 P1 C16 19.3(9) 2_556
P2 Pt1 P1 C16 -165.5(3) .
N1 Pt1 P1 C18 -99.4(3) .
N2 Pt1 P1 C18 -97.5(9) 2_556
P2 Pt1 P1 C18 77.8(3) .
N1 Pt1 P2 C19 118.1(9) .
N2 Pt1 P2 C19 139.7(3) 2_556
P1 Pt1 P2 C19 -39.6(3) .
N1 Pt1 P2 C21 -116.9(9) .
N2 Pt1 P2 C21 -95.2(3) 2_556
P1 Pt1 P2 C21 85.4(2) .
N1 Pt1 P2 C20 0.2(9) .
N2 Pt1 P2 C20 21.8(3) 2_556
P1 Pt1 P2 C20 -157.6(3) .
O5 S1 C22 F3 -177.9(5) .
O6 S1 C22 F3 -57.7(6) .
O7 S1 C22 F3 62.1(6) .
O5 S1 C22 F1 62.1(6) .
O6 S1 C22 F1 -177.7(5) .
O7 S1 C22 F1 -57.9(6) .
O5 S1 C22 F2 -57.0(5) .
O6 S1 C22 F2 63.2(6) .
O7 S1 C22 F2 -177.0(5) .
O9' S2' C23 F4' 167(3) .
O10' S2' C23 F4' 45(3) .
O8' S2' C23 F4' -74(3) .
O9' S2' C23 F4 113(2) .
O10' S2' C23 F4 -9(3) .
O8' S2' C23 F4 -128(3) .
O9' S2' C23 F6' -68(3) .
O10' S2' C23 F6' 170(3) .
O8' S2' C23 F6' 52(3) .
O9' S2' C23 F6 -31(2) .
O10' S2' C23 F6 -153(2) .
O8' S2' C23 F6 89(2) .
O9' S2' C23 F5 -139(2) .
O10' S2' C23 F5 99(2) .
O8' S2' C23 F5 -20(2) .
O9' S2' C23 F5' 49(3) .
O10' S2' C23 F5' -73(3) .
O8' S2' C23 F5' 169(3) .
O9' S2' C23 S2 55(2) .
O10' S2' C23 S2 -67(2) .
O8' S2' C23 S2 174(3) .
O9 S2 C23 F4' 118.9(17) .
O10 S2 C23 F4' -1.0(18) .
O8 S2 C23 F4' -122.0(17) .
O9 S2 C23 F4 67.9(10) .
O10 S2 C23 F4 -52.0(12) .
O8 S2 C23 F4 -173.0(10) .
O9 S2 C23 F6' -94.5(16) .
O10 S2 C23 F6' 145.6(17) .
O8 S2 C23 F6' 24.6(16) .
O9 S2 C23 F6 -55.8(8) .
O10 S2 C23 F6 -175.7(10) .
O8 S2 C23 F6 63.4(9) .
O9 S2 C23 F5 -174.9(8) .
O10 S2 C23 F5 65.2(10) .
O8 S2 C23 F5 -55.8(9) .
O9 S2 C23 F5' 15(2) .
O10 S2 C23 F5' -105(2) .
O8 S2 C23 F5' 134(2) .
O9 S2 C23 S2' -159.9(15) .
O10 S2 C23 S2' 80.2(17) .
O8 S2 C23 S2' -40.8(15) .
N2 Pt1 N1 C1 80.8(4) 2_556
P1 Pt1 N1 C1 -99.5(4) .
P2 Pt1 N1 C1 102.6(9) .
N2 Pt1 N1 C5 -86.4(4) 2_556
P1 Pt1 N1 C5 93.4(4) .
P2 Pt1 N1 C5 -64.5(10) .
C5 N1 C1 C2 0.7(8) .
Pt1 N1 C1 C2 -166.2(4) .
N1 C1 C2 C3 0.7(8) .
C1 C2 C3 C4 -2.4(8) .
C1 C2 C3 C6 175.9(5) .
C2 C3 C4 C5 2.5(9) .
C6 C3 C4 C5 -175.7(5) .
C1 N1 C5 C4 -0.6(8) .
Pt1 N1 C5 C4 167.3(5) .
C3 C4 C5 N1 -1.1(9) .
C7 O2 C6 O1 4.3(9) .
C7 O2 C6 C3 -178.2(5) .
C4 C3 C6 O1 174.7(6) .
C2 C3 C6 O1 -3.5(9) .
C4 C3 C6 O2 -2.8(7) .
C2 C3 C6 O2 178.9(5) .
C6 O2 C7 C8 164.4(5) .
O2 C7 C8 C9 63.5(7) .
C10 O3 C9 C8 158.4(5) .
C7 C8 C9 O3 67.7(7) .
C9 O3 C10 O4 6.2(9) .
C9 O3 C10 C11 -175.8(5) .
O4 C10 C11 C12 -19.5(9) .
O3 C10 C11 C12 162.5(5) .
O4 C10 C11 C15 159.0(6) .
O3 C10 C11 C15 -19.0(8) .
C15 C11 C12 C13 -0.8(9) .
C10 C11 C12 C13 177.7(5) .
C14 N2 C13 C12 0.9(8) .
Pt1 N2 C13 C12 -164.8(4) 2_556
C11 C12 C13 N2 -0.6(9) .
C13 N2 C14 C15 0.3(8) .
Pt1 N2 C14 C15 165.9(4) 2_556
N2 C14 C15 C11 -1.7(9) .
C12 C11 C15 C14 2.0(8) .
C10 C11 C15 C14 -176.5(5) .
C24 C25 O11 C26 -176.5 .
C25 O11 C26 C27 -100.1 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139119236
