#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:48:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178964 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/93/4119335.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_4119335
loop_
_publ_author_name
'Shijun Li'
'Jianying Huang'
'Timothy R. Cook'
'J. Bryant Pollock'
'Hyunuk Kim'
'Ki-Whan Chi'
'Peter J. Stang'
_publ_section_title
;
 Formation of [3]Catenanes from 10 Precursors via Multicomponent
 Coordination-Driven Self-Assembly of Metallarectangles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2084
_journal_page_last               2087
_journal_paper_doi               10.1021/ja3118812
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C84 H140 F15 N4 O31 P5 Pt2 S3'
_chemical_formula_weight         2628.21
_chemical_name_systematic
; 
 ? 
;
_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                105.22(3)
_cell_angle_beta                 94.06(3)
_cell_angle_gamma                104.83(3)
_cell_formula_units_Z            2
_cell_length_a                   15.028(3)
_cell_length_b                   19.542(4)
_cell_length_c                   22.785(5)
_cell_measurement_temperature    100(2)
_cell_volume                     6173(3)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 5.0'
_computing_publication_material  'Materials Studio 5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'Supramolecular Crystallography Beamline 2D'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33781
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.319
_exptl_absorpt_correction_T_max  0.5565
_exptl_absorpt_correction_T_min  0.4359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.153
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.0212(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.702
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         17209
_refine_ls_number_restraints     359
_refine_ls_restrained_S_all      1.716
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1183
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3579
_refine_ls_wR_factor_ref         0.3672
_reflns_number_gt                14664
_reflns_number_total             17209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3118812_si_002.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        6173(2)
_cod_database_code               4119335
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
Pt1 Pt 2.06704(3) 1.38937(3) 0.33283(2) 0.0843(3) Uani 1 1 d .
Pt2 Pt 0.72854(3) 0.57607(2) 0.18373(2) 0.0816(3) Uani 1 1 d .
P1 P 2.0504(2) 1.3930(2) 0.23584(18) 0.1053(11) Uani 1 1 d .
P2 P 2.2083(2) 1.4738(2) 0.3671(2) 0.1125(13) Uani 1 1 d .
P3 P 0.6767(2) 0.55454(17) 0.08417(15) 0.0842(8) Uani 1 1 d .
P4 P 0.6021(2) 0.50114(18) 0.20650(17) 0.0897(9) Uani 1 1 d .
O1 O 0.7856(7) 0.5948(5) 0.2738(4) 0.101(3) Uani 1 1 d D
O2 O 0.772(2) 0.7368(12) 0.3100(16) 0.317(14) Uani 1 1 d DU
O3 O 0.9241(6) 0.6117(5) 0.5790(4) 0.113(3) Uani 1 1 d D
O4 O 0.9032(17) 0.7436(10) 0.6159(10) 0.229(9) Uani 1 1 d DU
N1 N 0.8551(7) 0.6501(5) 0.1789(5) 0.083(2) Uani 1 1 d .
N2 N 1.2948(7) 0.9060(5) 0.2249(5) 0.086(3) Uani 1 1 d .
N3 N 1.5126(7) 1.0496(5) 0.3091(5) 0.086(3) Uani 1 1 d .
N4 N 1.9395(7) 1.3095(5) 0.3206(4) 0.078(2) Uani 1 1 d .
C1 C 0.8639(8) 0.7238(7) 0.1974(7) 0.093(3) Uani 1 1 d .
H1A H 0.8113 0.7408 0.2069 0.111 Uiso 1 1 calc R
C2 C 0.9293(9) 0.6283(6) 0.1692(6) 0.083(3) Uani 1 1 d .
H2B H 0.9223 0.5766 0.1577 0.099 Uiso 1 1 calc R
C3 C 1.0188(8) 0.6761(6) 0.1747(6) 0.082(3) Uani 1 1 d .
H3B H 1.0704 0.6579 0.1650 0.099 Uiso 1 1 calc R
C4 C 0.9517(11) 0.7753(7) 0.2024(7) 0.103(4) Uani 1 1 d .
H4A H 0.9557 0.8263 0.2108 0.123 Uiso 1 1 calc R
C5 C 1.0285(8) 0.7543(6) 0.1956(6) 0.082(3) Uani 1 1 d .
C6 C 1.1228(8) 0.8067(6) 0.2050(5) 0.083(3) Uani 1 1 d .
C7 C 1.2012(9) 0.7848(7) 0.2083(6) 0.094(3) Uani 1 1 d .
H7A H 1.1964 0.7344 0.2045 0.113 Uiso 1 1 calc R
C8 C 1.1291(9) 0.8807(6) 0.2104(7) 0.094(3) Uani 1 1 d .
H8A H 1.0755 0.8979 0.2090 0.113 Uiso 1 1 calc R
C9 C 1.2863(8) 0.8340(8) 0.2168(7) 0.105(4) Uani 1 1 d .
H9A H 1.3404 0.8174 0.2171 0.126 Uiso 1 1 calc R
C10 C 1.2197(10) 0.9281(8) 0.2179(7) 0.106(4) Uani 1 1 d .
H10B H 1.2272 0.9778 0.2180 0.127 Uiso 1 1 calc R
C11 C 1.3869(8) 0.9624(8) 0.2339(7) 0.105(4) Uani 1 1 d .
H11A H 1.4323 0.9388 0.2139 0.126 Uiso 1 1 calc R
H11B H 1.3806 1.0015 0.2151 0.126 Uiso 1 1 calc R
C12 C 1.4203(8) 0.9956(7) 0.3018(6) 0.093(3) Uani 1 1 d .
H12A H 1.3761 1.0205 0.3218 0.112 Uiso 1 1 calc R
H12B H 1.4255 0.9565 0.3210 0.112 Uiso 1 1 calc R
C13 C 1.5910(9) 1.0310(7) 0.3080(6) 0.083(3) Uani 1 1 d .
H13C H 1.5886 0.9816 0.3069 0.100 Uiso 1 1 calc R
C14 C 1.5156(8) 1.1227(7) 0.3140(7) 0.093(4) Uani 1 1 d .
H14A H 1.4600 1.1373 0.3165 0.112 Uiso 1 1 calc R
C15 C 1.6747(8) 1.0781(6) 0.3081(5) 0.079(3) Uani 1 1 d .
H15C H 1.7290 1.0616 0.3054 0.095 Uiso 1 1 calc R
C16 C 1.5990(10) 1.1744(6) 0.3153(7) 0.099(4) Uani 1 1 d .
H16C H 1.6007 1.2241 0.3180 0.119 Uiso 1 1 calc R
C17 C 1.6790(7) 1.1526(6) 0.3126(5) 0.076(3) Uani 1 1 d .
C18 C 1.7722(8) 1.2082(5) 0.3170(6) 0.077(3) Uani 1 1 d .
C19 C 1.8470(9) 1.1877(7) 0.2999(6) 0.090(3) Uani 1 1 d .
H19A H 1.8429 1.1367 0.2853 0.108 Uiso 1 1 calc R
C20 C 1.7807(9) 1.2845(7) 0.3344(7) 0.096(4) Uani 1 1 d .
H20C H 1.7284 1.3017 0.3445 0.115 Uiso 1 1 calc R
C21 C 1.9291(9) 1.2394(8) 0.3034(6) 0.094(3) Uani 1 1 d .
H21A H 1.9815 1.2227 0.2925 0.113 Uiso 1 1 calc R
C22 C 1.8620(10) 1.3321(8) 0.3367(7) 0.101(4) Uani 1 1 d .
H22C H 1.8676 1.3835 0.3497 0.121 Uiso 1 1 calc R
C23 C 0.7944(11) 0.6689(7) 0.3079(5) 0.187(9) Uani 1 1 d DU
C24 C 0.8231(8) 0.6680(7) 0.3732(6) 0.183(7) Uani 1 1 d DU
C25 C 0.8513(9) 0.6034(6) 0.3872(5) 0.131(5) Uani 1 1 d DU
H25A H 0.8500 0.5612 0.3545 0.157 Uiso 1 1 calc R
C26 C 0.8819(11) 0.6065(6) 0.4543(5) 0.132(6) Uani 1 1 d DU
H26A H 0.9038 0.5681 0.4626 0.159 Uiso 1 1 calc R
C27 C 0.8768(14) 0.6716(8) 0.5070(5) 0.158(6) Uani 1 1 d DU
C28 C 0.8558(17) 0.7399(8) 0.4932(5) 0.186(6) Uani 1 1 d DU
H28A H 0.8614 0.7833 0.5259 0.223 Uiso 1 1 calc R
C29 C 0.8997(14) 0.6747(8) 0.5741(6) 0.182(9) Uani 1 1 d DU
C30 C 0.8259(17) 0.7374(8) 0.4270(5) 0.187(6) Uani 1 1 d DU
H30A H 0.8090 0.7779 0.4185 0.224 Uiso 1 1 calc R
O1A O 1.5685(8) 0.9877(6) 0.1607(5) 0.113(3) Uani 1 1 d .
O2A O 1.4745(8) 1.0817(6) 0.1683(5) 0.120(3) Uani 1 1 d .
O3A O 1.3286(8) 0.8576(5) 0.3614(5) 0.119(3) Uani 1 1 d .
O4A O 1.2391(7) 0.9534(6) 0.3685(5) 0.120(3) Uani 1 1 d .
O5A O 1.5194(8) 0.8672(5) 0.3278(6) 0.121(3) Uani 1 1 d .
O6A O 1.5222(11) 0.8535(6) 0.2028(6) 0.139(4) Uani 1 1 d .
O7A O 1.2925(9) 1.1010(7) 0.3503(8) 0.144(4) Uani 1 1 d .
O8A O 1.3089(10) 1.1092(7) 0.2249(6) 0.142(4) Uani 1 1 d U
C1A C 1.7477(13) 1.1457(12) 0.1433(7) 0.133(7) Uani 1 1 d .
H1AA H 1.8100 1.1582 0.1352 0.160 Uiso 1 1 calc R
C2A C 1.6977(16) 1.1981(15) 0.1483(10) 0.148(8) Uani 1 1 d .
H2AA H 1.7279 1.2471 0.1481 0.177 Uiso 1 1 calc R
C3A C 1.7097(16) 1.0785(12) 0.1496(7) 0.156(8) Uani 1 1 d .
H3AA H 1.7472 1.0462 0.1499 0.187 Uiso 1 1 calc R
C4A C 1.5981(18) 1.1766(8) 0.1539(9) 0.139(7) Uani 1 1 d .
H4AA H 1.5600 1.2086 0.1541 0.167 Uiso 1 1 calc R
C5A C 1.6128(10) 1.0546(9) 0.1559(6) 0.099(4) Uani 1 1 d .
C6A C 1.5625(13) 1.1012(9) 0.1590(8) 0.116(5) Uani 1 1 d .
C7A C 1.0896(17) 0.7387(14) 0.3518(8) 0.154(9) Uani 1 1 d .
H7AA H 1.0588 0.6893 0.3505 0.185 Uiso 1 1 calc R
C8A C 1.0401(12) 0.7868(12) 0.3528(9) 0.129(6) Uani 1 1 d .
H8AA H 0.9740 0.7714 0.3473 0.155 Uiso 1 1 calc R
C9A C 1.1788(18) 0.7584(10) 0.3527(9) 0.150(7) Uani 1 1 d .
H9AA H 1.2114 0.7219 0.3478 0.179 Uiso 1 1 calc R
C10A C 1.0886(14) 0.8595(13) 0.3619(8) 0.139(6) Uani 1 1 d .
H10A H 1.0552 0.8954 0.3685 0.167 Uiso 1 1 calc R
C11A C 1.2317(13) 0.8367(11) 0.3611(7) 0.130(7) Uani 1 1 d .
C12A C 1.1827(11) 0.8828(9) 0.3619(7) 0.104(4) Uani 1 1 d .
C13A C 1.3811(12) 0.8067(9) 0.3661(9) 0.132(6) Uani 1 1 d .
H13A H 1.3681 0.7662 0.3271 0.158 Uiso 1 1 calc R
H13B H 1.3633 0.7847 0.3996 0.158 Uiso 1 1 calc R
C14A C 1.4823(12) 0.8484(8) 0.3794(8) 0.120(5) Uani 1 1 d .
H14B H 1.4916 0.8944 0.4132 0.145 Uiso 1 1 calc R
H14C H 1.5178 0.8181 0.3937 0.145 Uiso 1 1 calc R
C15A C 1.2329(15) 1.1278(16) 0.3140(12) 0.166(8) Uani 1 1 d U
H15A H 1.2104 1.1657 0.3419 0.199 Uiso 1 1 calc R
H15B H 1.1780 1.0862 0.2916 0.199 Uiso 1 1 calc R
C16A C 1.5465(14) 0.8078(9) 0.2866(9) 0.124(5) Uani 1 1 d U
H16A H 1.4908 0.7654 0.2676 0.149 Uiso 1 1 calc R
H16B H 1.5899 0.7908 0.3102 0.149 Uiso 1 1 calc R
C17A C 1.5923(14) 0.8345(11) 0.2376(9) 0.136(6) Uani 1 1 d U
H17A H 1.6139 0.7952 0.2106 0.163 Uiso 1 1 calc R
H17B H 1.6465 0.8784 0.2561 0.163 Uiso 1 1 calc R
C18A C 1.2842(16) 1.1614(10) 0.2673(13) 0.155(8) Uani 1 1 d U
H18A H 1.2432 1.1829 0.2464 0.186 Uiso 1 1 calc R
H18B H 1.3406 1.2017 0.2893 0.186 Uiso 1 1 calc R
C19A C 1.5431(18) 0.8582(12) 0.1463(11) 0.153(7) Uani 1 1 d U
H19B H 1.4842 0.8483 0.1190 0.183 Uiso 1 1 calc R
H19C H 1.5718 0.8185 0.1289 0.183 Uiso 1 1 calc R
C20A C 1.6038(18) 0.9267(10) 0.1447(10) 0.152(7) Uani 1 1 d .
H20A H 1.6200 0.9209 0.1027 0.182 Uiso 1 1 calc R
H20B H 1.6620 0.9375 0.1729 0.182 Uiso 1 1 calc R
C21A C 1.405(2) 1.0960(15) 0.1366(12) 0.189(8) Uani 1 1 d DU
H21B H 1.3573 1.0494 0.1138 0.227 Uiso 1 1 calc R
H21C H 1.4299 1.1221 0.1068 0.227 Uiso 1 1 calc R
C22A C 1.3630(19) 1.1450(14) 0.1845(11) 0.172(6) Uani 1 1 d DU
H22A H 1.4144 1.1871 0.2106 0.206 Uiso 1 1 calc R
H22B H 1.3223 1.1656 0.1624 0.206 Uiso 1 1 calc R
C23A C 1.2541(16) 1.0819(11) 0.3943(10) 0.143(6) Uani 1 1 d U
H23A H 1.2226 1.1196 0.4123 0.171 Uiso 1 1 calc R
H23B H 1.3049 1.0862 0.4264 0.171 Uiso 1 1 calc R
C24A C 1.1862(13) 1.0090(11) 0.3839(9) 0.136(6) Uani 1 1 d U
H24A H 1.1363 0.9999 0.3496 0.163 Uiso 1 1 calc R
H24B H 1.1575 1.0064 0.4213 0.163 Uiso 1 1 calc R
C1P C 1.9337(12) 1.3356(9) 0.1926(7) 0.124(5) Uani 1 1 d .
H1PA H 1.9270 1.2832 0.1901 0.149 Uiso 1 1 calc R
H1PB H 1.8852 1.3508 0.2158 0.149 Uiso 1 1 calc R
C2P C 1.9177(18) 1.3417(13) 0.1306(11) 0.159(8) Uani 1 1 d U
H2PA H 1.8550 1.3110 0.1107 0.238 Uiso 1 1 calc R
H2PB H 1.9637 1.3246 0.1067 0.238 Uiso 1 1 calc R
H2PC H 1.9237 1.3934 0.1326 0.238 Uiso 1 1 calc R
C3P C 2.1347(13) 1.3654(11) 0.1924(8) 0.133(5) Uani 1 1 d U
H3PA H 2.1230 1.3693 0.1502 0.159 Uiso 1 1 calc R
H3PB H 2.1976 1.3981 0.2117 0.159 Uiso 1 1 calc R
C4P C 2.1288(19) 1.2780(14) 0.1895(12) 0.178(8) Uani 1 1 d U
H4PA H 2.1734 1.2616 0.1638 0.267 Uiso 1 1 calc R
H4PB H 2.0658 1.2462 0.1717 0.267 Uiso 1 1 calc R
H4PC H 2.1439 1.2750 0.2311 0.267 Uiso 1 1 calc R
C5P C 2.0534(15) 1.4925(12) 0.2281(9) 0.147(6) Uani 1 1 d DU
H5PA H 2.1175 1.5264 0.2388 0.177 Uiso 1 1 calc R
H5PB H 2.0278 1.4895 0.1859 0.177 Uiso 1 1 calc R
C6P C 1.990(3) 1.518(2) 0.2757(16) 0.263(16) Uani 1 1 d DU
H6PA H 1.9870 1.5677 0.2762 0.394 Uiso 1 1 calc R
H6PB H 2.0160 1.5190 0.3167 0.394 Uiso 1 1 calc R
H6PC H 1.9273 1.4835 0.2640 0.394 Uiso 1 1 calc R
C7P C 0.6475(9) 0.4588(7) 0.0408(6) 0.101(4) Uani 1 1 d .
H7PA H 0.5992 0.4290 0.0586 0.121 Uiso 1 1 calc R
H7PB H 0.6225 0.4524 -0.0023 0.121 Uiso 1 1 calc R
C8P C 0.7395(15) 0.4316(13) 0.0428(9) 0.161(8) Uani 1 1 d .
H8PA H 0.7249 0.3798 0.0178 0.241 Uiso 1 1 calc R
H8PB H 0.7622 0.4359 0.0854 0.241 Uiso 1 1 calc R
H8PC H 0.7877 0.4624 0.0263 0.241 Uiso 1 1 calc R
C9P C 0.7632(9) 0.6049(8) 0.0484(6) 0.101(4) Uani 1 1 d .
H9PA H 0.7731 0.6586 0.0670 0.121 Uiso 1 1 calc R
H9PB H 0.8228 0.5940 0.0569 0.121 Uiso 1 1 calc R
C10P C 0.7347(10) 0.5849(9) -0.0242(7) 0.115(5) Uani 1 1 d .
H10C H 0.7840 0.6138 -0.0412 0.172 Uiso 1 1 calc R
H10D H 0.6764 0.5966 -0.0329 0.172 Uiso 1 1 calc R
H10E H 0.7262 0.5320 -0.0430 0.172 Uiso 1 1 calc R
C11P C 0.5747(7) 0.5866(5) 0.0691(6) 0.082(3) Uani 1 1 d .
H11C H 0.5672 0.5867 0.0255 0.098 Uiso 1 1 calc R
H11D H 0.5184 0.5510 0.0748 0.098 Uiso 1 1 calc R
C12P C 0.5804(14) 0.6646(9) 0.1104(7) 0.122(5) Uani 1 1 d .
H12C H 0.5240 0.6777 0.0996 0.183 Uiso 1 1 calc R
H12D H 0.6350 0.7006 0.1043 0.183 Uiso 1 1 calc R
H12E H 0.5858 0.6648 0.1536 0.183 Uiso 1 1 calc R
C13P C 0.5841(14) 0.5479(10) 0.2833(8) 0.139(7) Uani 1 1 d .
H13D H 0.5283 0.5165 0.2940 0.167 Uiso 1 1 calc R
H13E H 0.6381 0.5526 0.3131 0.167 Uiso 1 1 calc R
C14P C 0.5723(19) 0.6193(14) 0.2903(12) 0.173(8) Uani 1 1 d U
H14D H 0.5640 0.6408 0.3328 0.259 Uiso 1 1 calc R
H14E H 0.5172 0.6153 0.2624 0.259 Uiso 1 1 calc R
H14F H 0.6274 0.6513 0.2805 0.259 Uiso 1 1 calc R
C15P C 0.4893(8) 0.4746(7) 0.1590(6) 0.091(3) Uani 1 1 d .
H15D H 0.4732 0.5203 0.1575 0.110 Uiso 1 1 calc R
H15E H 0.4952 0.4484 0.1166 0.110 Uiso 1 1 calc R
C16P C 0.4074(10) 0.4248(9) 0.1801(8) 0.109(4) Uani 1 1 d .
H16D H 0.3500 0.4146 0.1520 0.164 Uiso 1 1 calc R
H16E H 0.4000 0.4503 0.2218 0.164 Uiso 1 1 calc R
H16F H 0.4206 0.3782 0.1797 0.164 Uiso 1 1 calc R
C17P C 0.6239(11) 0.4139(10) 0.2079(10) 0.138(5) Uani 1 1 d U
H17C H 0.5874 0.3960 0.2382 0.165 Uiso 1 1 calc R
H17D H 0.5968 0.3780 0.1671 0.165 Uiso 1 1 calc R
C18P C 0.7190(16) 0.4088(13) 0.2219(12) 0.163(7) Uani 1 1 d U
H18C H 0.7165 0.3573 0.2188 0.244 Uiso 1 1 calc R
H18D H 0.7462 0.4401 0.2637 0.244 Uiso 1 1 calc R
H18E H 0.7573 0.4255 0.1925 0.244 Uiso 1 1 calc R
C19P C 2.2583(15) 1.5372(13) 0.3251(11) 0.175(8) Uani 1 1 d U
H19D H 2.2704 1.5073 0.2857 0.210 Uiso 1 1 calc R
H19E H 2.2102 1.5602 0.3148 0.210 Uiso 1 1 calc R
C20P C 2.3438(19) 1.5970(16) 0.3528(13) 0.222(13) Uani 1 1 d U
H20D H 2.3579 1.6290 0.3260 0.334 Uiso 1 1 calc R
H20E H 2.3954 1.5759 0.3579 0.334 Uiso 1 1 calc R
H20F H 2.3354 1.6261 0.3930 0.334 Uiso 1 1 calc R
C21P C 2.2906(13) 1.4349(13) 0.3886(10) 0.162(6) Uani 1 1 d DU
H21D H 2.3492 1.4741 0.4080 0.195 Uiso 1 1 calc R
H21E H 2.2689 1.4089 0.4191 0.195 Uiso 1 1 calc R
C22P C 2.309(3) 1.3791(19) 0.3311(14) 0.241(13) Uani 1 1 d DU
H22D H 2.3516 1.3538 0.3442 0.362 Uiso 1 1 calc R
H22E H 2.3363 1.4058 0.3029 0.362 Uiso 1 1 calc R
H22F H 2.2498 1.3425 0.3102 0.362 Uiso 1 1 calc R
C23P C 2.2089(14) 1.5428(10) 0.4396(10) 0.146(6) Uani 1 1 d DU
H23C H 2.1806 1.5170 0.4688 0.175 Uiso 1 1 calc R
H23D H 2.2741 1.5706 0.4580 0.175 Uiso 1 1 calc R
C24P C 2.155(3) 1.5978(19) 0.4306(19) 0.276(18) Uani 1 1 d DU
H24C H 2.1611 1.6357 0.4698 0.413 Uiso 1 1 calc R
H24D H 2.0890 1.5712 0.4162 0.413 Uiso 1 1 calc R
H24E H 2.1805 1.6215 0.4001 0.413 Uiso 1 1 calc R
P1S P 1.2902(4) 0.6081(2) 0.1710(3) 0.1333(16) Uani 1 1 d .
F1S F 1.3549(7) 0.5864(5) 0.1127(5) 0.145(3) Uani 1 1 d .
F2S F 1.2748(12) 0.5343(8) 0.1768(8) 0.210(5) Uani 1 1 d DU
F3S F 1.3885(17) 0.6313(12) 0.2161(12) 0.305(11) Uani 1 1 d DU
F4S F 1.2129(12) 0.6104(8) 0.1258(8) 0.208(6) Uani 1 1 d DU
F5S F 1.3507(11) 0.6949(9) 0.1840(8) 0.214(6) Uani 1 1 d DU
F6S F 1.2369(12) 0.6325(7) 0.2214(6) 0.183(5) Uani 1 1 d .
O1E O 0.2959(11) 0.9050(9) 0.0941(7) 0.172(5) Uani 1 1 d D
C1E C 0.3390(12) 0.8765(9) 0.0483(8) 0.143(6) Uani 1 1 d D
C2E C 0.309(3) 0.7921(11) 0.0168(16) 0.251(15) Uani 1 1 d DU
H2EA H 0.2679 0.7671 0.0413 0.376 Uiso 1 1 calc R
H2EB H 0.3637 0.7741 0.0137 0.376 Uiso 1 1 calc R
H2EC H 0.2749 0.7815 -0.0244 0.376 Uiso 1 1 calc R
C3E C 0.4102(15) 0.9319(11) 0.0247(11) 0.161(7) Uani 1 1 d DU
H3EA H 0.4212 0.9821 0.0522 0.242 Uiso 1 1 calc R
H3EB H 0.3854 0.9299 -0.0169 0.242 Uiso 1 1 calc R
H3EC H 0.4688 0.9187 0.0238 0.242 Uiso 1 1 calc R
S1C S 0.5805(4) 0.7499(2) -0.0366(2) 0.1478(18) Uani 1 1 d D
F1C F 0.7374(12) 0.8657(10) -0.0337(13) 0.368(7) Uiso 1 1 d D
F2C F 0.7636(10) 0.7452(13) -0.0484(13) 0.368(7) Uiso 1 1 d D
F3C F 0.7390(12) 0.8122(15) 0.0518(8) 0.368(7) Uiso 1 1 d D
O1C O 0.5567(16) 0.6519(7) -0.0312(13) 0.368(7) Uiso 1 1 d D
O2C O 0.5175(14) 0.8030(13) 0.0185(10) 0.368(7) Uiso 1 1 d D
O3C O 0.5425(16) 0.7472(15) -0.1182(6) 0.368(7) Uiso 1 1 d D
C1C C 0.7135(7) 0.7967(9) -0.0154(8) 0.368(7) Uiso 1 1 d D
S2C S 1.5367(7) 1.3584(4) 0.3586(5) 0.222(4) Uani 1 1 d DU
F4C F 1.698(2) 1.3811(18) 0.4383(16) 0.506(12) Uiso 1 1 d D
F5C F 1.694(2) 1.4818(15) 0.3950(16) 0.506(12) Uiso 1 1 d D
F6C F 1.600(2) 1.4610(19) 0.4748(10) 0.506(12) Uiso 1 1 d D
O4C O 1.471(2) 1.2824(15) 0.3904(15) 0.506(12) Uiso 1 1 d D
O5C O 1.455(2) 1.4113(15) 0.3391(17) 0.506(12) Uiso 1 1 d D
O6C O 1.584(2) 1.316(2) 0.2874(10) 0.506(12) Uiso 1 1 d D
C2C C 1.6384(13) 1.4247(11) 0.4202(9) 0.506(12) Uiso 1 1 d D
S3C S 1.9225(6) 0.9950(5) 0.2561(4) 0.223(4) Uani 1 1 d DU
F7C F 1.906(3) 0.9228(15) 0.1308(7) 0.491(12) Uiso 1 1 d D
F8C F 1.920(3) 1.0546(18) 0.1575(11) 0.491(12) Uiso 1 1 d D
F9C F 2.0551(16) 1.014(2) 0.1774(13) 0.491(12) Uiso 1 1 d D
O7C O 1.7984(12) 0.997(2) 0.2612(13) 0.491(12) Uiso 1 1 d D
O8C O 1.942(3) 0.9104(14) 0.2744(14) 0.491(12) Uiso 1 1 d D
O9C O 2.004(2) 1.0817(14) 0.3149(10) 0.491(12) Uiso 1 1 d D
C3C C 1.9521(16) 0.9961(12) 0.1757(6) 0.491(12) Uiso 1 1 d D
O1W O 1.021(4) 0.616(3) 0.017(2) 0.41(2) Uiso 1 1 d .
O2W O 0.7856(18) 1.1242(14) 0.4568(12) 0.135(7) Uiso 0.50 1 d P
O2W' O 0.767(4) 1.185(3) 0.463(2) 0.232(16) Uiso 0.50 1 d P
O3W O 0.954(3) 1.159(2) 0.4407(17) 0.329(15) Uiso 1 1 d .
O4W O 1.683(2) 1.2061(16) 0.4718(13) 0.272(11) Uiso 1 1 d .
O5W O 1.557(3) 1.697(2) 0.445(2) 0.372(19) Uiso 1 1 d .
O6W O 1.632(2) 1.0979(15) 0.4659(13) 0.267(10) Uiso 1 1 d .
O7W O 0.6199(15) 1.0179(11) 0.4383(10) 0.114(5) Uiso 0.50 1 d P
O8W O 0.693(3) 0.996(2) 0.4722(18) 0.204(13) Uiso 0.50 1 d P
O9W O 1.0090(19) 0.5583(14) 0.5497(12) 0.142(7) Uiso 0.50 1 d P
O10W O 1.043(4) 0.516(3) -0.055(2) 0.245(18) Uiso 0.50 1 d P
O11W O 1.584(2) 1.6107(16) 0.4592(15) 0.164(9) Uiso 0.50 1 d P
O12W O 0.943(3) 0.877(2) 0.526(2) 0.234(17) Uiso 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0021 '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 -0.0031 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0042 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0054 0.0133 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1065 0.1209 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1265 0.1577 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -3.4846 10.1509 '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
O3 Pt1 N4 85.1(3) 2_876 .
O3 Pt1 P1 176.8(3) 2_876 .
N4 Pt1 P1 93.6(3) . .
O3 Pt1 P2 82.5(3) 2_876 .
N4 Pt1 P2 167.5(3) . .
P1 Pt1 P2 98.94(14) . .
O1 Pt2 N1 84.7(4) . .
O1 Pt2 P3 175.8(3) . .
N1 Pt2 P3 92.4(3) . .
O1 Pt2 P4 85.3(3) . .
N1 Pt2 P4 170.0(3) . .
P3 Pt2 P4 97.57(12) . .
C3P P1 C1P 107.4(9) . .
C3P P1 C5P 105.6(9) . .
C1P P1 C5P 102.0(9) . .
C3P P1 Pt1 115.0(6) . .
C1P P1 Pt1 112.2(5) . .
C5P P1 Pt1 113.6(6) . .
C21P P2 C19P 109.2(12) . .
C21P P2 C23P 101.3(10) . .
C19P P2 C23P 97.9(11) . .
C21P P2 Pt1 111.9(8) . .
C19P P2 Pt1 121.9(7) . .
C23P P2 Pt1 112.0(7) . .
C9P P3 C7P 107.2(7) . .
C9P P3 C11P 103.1(6) . .
C7P P3 C11P 106.7(5) . .
C9P P3 Pt2 110.6(5) . .
C7P P3 Pt2 113.5(5) . .
C11P P3 Pt2 115.0(4) . .
C17P P4 C15P 104.9(7) . .
C17P P4 C13P 108.4(10) . .
C15P P4 C13P 105.1(9) . .
C17P P4 Pt2 110.1(6) . .
C15P P4 Pt2 120.6(4) . .
C13P P4 Pt2 107.2(6) . .
C23 O1 Pt2 109.6(7) . .
C29 O3 Pt1 109.4(7) . 2_876
C2 N1 C1 118.8(10) . .
C2 N1 Pt2 121.5(7) . .
C1 N1 Pt2 118.6(9) . .
C10 N2 C9 119.8(10) . .
C10 N2 C11 117.1(11) . .
C9 N2 C11 122.7(12) . .
C13 N3 C14 118.9(10) . .
C13 N3 C12 123.1(10) . .
C14 N3 C12 118.0(11) . .
C21 N4 C22 116.9(11) . .
C21 N4 Pt1 123.9(9) . .
C22 N4 Pt1 118.9(8) . .
N1 C1 C4 119.8(13) . .
N1 C2 C3 124.3(11) . .
C2 C3 C5 116.7(12) . .
C5 C4 C1 121.9(12) . .
C4 C5 C3 117.8(11) . .
C4 C5 C6 123.7(11) . .
C3 C5 C6 118.4(12) . .
C7 C6 C8 120.1(11) . .
C7 C6 C5 122.2(11) . .
C8 C6 C5 117.7(12) . .
C6 C7 C9 120.8(13) . .
C10 C8 C6 115.8(13) . .
N2 C9 C7 120.5(14) . .
N2 C10 C8 122.5(13) . .
C12 C11 N2 108.5(11) . .
N3 C12 C11 107.2(11) . .
N3 C13 C15 123.8(11) . .
N3 C14 C16 120.6(12) . .
C13 C15 C17 118.0(12) . .
C17 C16 C14 119.0(11) . .
C16 C17 C15 119.6(10) . .
C16 C17 C18 120.6(10) . .
C15 C17 C18 119.7(10) . .
C19 C18 C20 117.1(11) . .
C19 C18 C17 122.4(10) . .
C20 C18 C17 120.3(12) . .
C18 C19 C21 120.7(12) . .
C22 C20 C18 119.5(13) . .
N4 C21 C19 123.5(13) . .
C20 C22 N4 122.2(13) . .
O1 C23 O2 147.5(17) . .
O1 C23 C24 101.4(9) . .
O2 C23 C24 109.4(16) . .
C23 C24 C25 122.7(8) . .
C23 C24 C30 117.5(7) . .
C25 C24 C30 119.8(5) . .
C24 C25 C26 120.2(5) . .
C27 C26 C25 119.8(5) . .
C29 C27 C26 121.9(7) . .
C29 C27 C28 118.0(7) . .
C26 C27 C28 120.0(5) . .
C30 C28 C27 119.9(5) . .
O3 C29 O4 134.9(14) . .
O3 C29 C27 111.2(9) . .
O4 C29 C27 113.3(12) . .
C28 C30 C24 119.7(5) . .
C5A O1A C20A 123.2(15) . .
C21A O2A C6A 122.7(16) . .
C11A O3A C13A 119.9(13) . .
C12A O4A C24A 111.1(12) . .
C14A O5A C16A 113.6(12) . .
C19A O6A C17A 113.2(17) . .
C23A O7A C15A 112.1(17) . .
C18A O8A C22A 108.7(15) . .
C3A C1A C2A 122(2) . .
C1A C2A C4A 119.5(19) . .
C1A C3A C5A 121(2) . .
C6A C4A C2A 114.3(19) . .
C6A C5A O1A 115.8(13) . .
C6A C5A C3A 119.2(17) . .
O1A C5A C3A 125.0(18) . .
C5A C6A O2A 120.1(13) . .
C5A C6A C4A 123.9(17) . .
O2A C6A C4A 116.0(18) . .
C8A C7A C9A 121(2) . .
C10A C8A C7A 117.3(17) . .
C7A C9A C11A 122(2) . .
C8A C10A C12A 123(2) . .
C12A C11A O3A 122.0(15) . .
C12A C11A C9A 116.4(18) . .
O3A C11A C9A 121(2) . .
C11A C12A C10A 119.5(18) . .
C11A C12A O4A 111.2(13) . .
C10A C12A O4A 129.0(18) . .
O3A C13A C14A 108.2(12) . .
O5A C14A C13A 114.0(14) . .
O7A C15A C18A 112.2(18) . .
O5A C16A C17A 109.9(13) . .
C16A C17A O6A 106.1(15) . .
O8A C18A C15A 110.9(17) . .
O6A C19A C20A 116.3(18) . .
C19A C20A O1A 116(2) . .
O2A C21A C22A 106(2) . .
O8A C22A C21A 117(2) . .
O7A C23A C24A 121.6(18) . .
C23A C24A O4A 106.4(14) . .
C2P C1P P1 113.5(13) . .
C4P C3P P1 109.0(14) . .
C6P C5P P1 102.3(18) . .
C8P C7P P3 108.8(11) . .
C10P C9P P3 112.8(9) . .
C12P C11P P3 114.3(9) . .
C14P C13P P4 114.7(15) . .
C16P C15P P4 116.0(10) . .
C18P C17P P4 121.7(12) . .
C20P C19P P2 119.9(17) . .
C22P C21P P2 110(2) . .
C24P C23P P2 112(2) . .
F2S P1S F4S 110.2(9) . .
F2S P1S F6S 94.7(9) . .
F4S P1S F6S 88.1(9) . .
F2S P1S F5S 154.0(11) . .
F4S P1S F5S 95.6(8) . .
F6S P1S F5S 88.8(8) . .
F2S P1S F3S 87.8(10) . .
F4S P1S F3S 161.5(11) . .
F6S P1S F3S 94.8(12) . .
F5S P1S F3S 66.2(10) . .
F2S P1S F1S 89.4(8) . .
F4S P1S F1S 91.2(9) . .
F6S P1S F1S 175.9(6) . .
F5S P1S F1S 87.2(7) . .
F3S P1S F1S 84.6(11) . .
O1E C1E C2E 120(2) . .
O1E C1E C3E 117.1(16) . .
C2E C1E C3E 123(2) . .
O2C S1C O3C 110.8(6) . .
O2C S1C O1C 110.1(6) . .
O3C S1C O1C 109.3(6) . .
O2C S1C C1C 109.7(6) . .
O3C S1C C1C 109.0(6) . .
O1C S1C C1C 107.9(6) . .
F1C C1C F3C 111.1(8) . .
F1C C1C F2C 109.6(8) . .
F3C C1C F2C 109.3(8) . .
F1C C1C S1C 109.3(7) . .
F3C C1C S1C 108.3(7) . .
F2C C1C S1C 109.3(7) . .
O6C S2C O5C 110.1(6) . .
O6C S2C O4C 109.5(6) . .
O5C S2C O4C 109.3(6) . .
O6C S2C C2C 109.6(6) . .
O5C S2C C2C 109.5(6) . .
O4C S2C C2C 108.8(6) . .
F5C C2C F4C 110.1(8) . .
F5C C2C F6C 109.5(8) . .
F4C C2C F6C 109.7(8) . .
F5C C2C S2C 109.7(7) . .
F4C C2C S2C 108.7(7) . .
F6C C2C S2C 109.1(7) . .
O7C S3C O8C 110.4(6) . .
O7C S3C O9C 108.9(6) . .
O8C S3C O9C 108.7(6) . .
O7C S3C C3C 110.5(6) . .
O8C S3C C3C 110.2(6) . .
O9C S3C C3C 108.1(6) . .
F7C C3C F8C 110.1(8) . .
F7C C3C F9C 109.7(8) . .
F8C C3C F9C 108.9(8) . .
F7C C3C S3C 109.8(7) . .
F8C C3C S3C 109.2(7) . .
F9C C3C S3C 109.2(7) . .
O2W O2W' O4W 132(4) . 1_455
O6W O7W O8W 109(2) 1_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O3 2.011(10) 2_876
Pt1 N4 2.086(9) .
Pt1 P1 2.228(4) .
Pt1 P2 2.266(3) .
Pt2 O1 2.069(9) .
Pt2 N1 2.103(10) .
Pt2 P3 2.239(3) .
Pt2 P4 2.267(3) .
P1 C3P 1.767(19) .
P1 C1P 1.864(14) .
P1 C5P 1.988(19) .
P2 C21P 1.71(2) .
P2 C19P 1.808(18) .
P2 C23P 1.83(2) .
P3 C9P 1.800(13) .
P3 C7P 1.793(14) .
P3 C11P 1.842(10) .
P4 C17P 1.824(18) .
P4 C15P 1.818(12) .
P4 C13P 1.824(17) .
O1 C23 1.419(9) .
O2 C23 1.440(10) .
O3 C29 1.400(9) .
O3 Pt1 2.011(10) 2_876
O4 C29 1.416(10) .
N1 C2 1.305(16) .
N1 C1 1.359(16) .
N2 C10 1.321(18) .
N2 C9 1.339(18) .
N2 C11 1.494(14) .
N3 C13 1.320(16) .
N3 C14 1.392(15) .
N3 C12 1.481(15) .
N4 C21 1.286(17) .
N4 C22 1.387(18) .
C1 C4 1.416(19) .
C2 C3 1.403(16) .
C3 C5 1.441(17) .
C4 C5 1.32(2) .
C5 C6 1.484(16) .
C6 C7 1.356(18) .
C6 C8 1.395(17) .
C7 C9 1.355(18) .
C8 C10 1.407(18) .
C11 C12 1.50(2) .
C13 C15 1.354(16) .
C14 C16 1.386(17) .
C15 C17 1.419(16) .
C16 C17 1.374(19) .
C17 C18 1.515(15) .
C18 C19 1.337(18) .
C18 C20 1.407(17) .
C19 C21 1.362(18) .
C20 C22 1.321(19) .
C23 C24 1.527(12) .
C24 C25 1.529(9) .
C24 C30 1.559(13) .
C25 C26 1.546(8) .
C26 C27 1.526(8) .
C27 C29 1.525(11) .
C27 C28 1.550(8) .
C28 C30 1.528(8) .
O1A C5A 1.343(18) .
O1A C20A 1.40(2) .
O2A C21A 1.36(3) .
O2A C6A 1.33(2) .
O3A C11A 1.41(2) .
O3A C13A 1.44(2) .
O4A C12A 1.385(18) .
O4A C24A 1.49(2) .
O5A C14A 1.43(2) .
O5A C16A 1.46(2) .
O6A C19A 1.37(3) .
O6A C17A 1.46(2) .
O7A C23A 1.28(2) .
O7A C15A 1.46(3) .
O8A C18A 1.36(2) .
O8A C22A 1.47(3) .
C1A C3A 1.34(3) .
C1A C2A 1.40(3) .
C2A C4A 1.47(3) .
C3A C5A 1.44(3) .
C4A C6A 1.47(2) .
C5A C6A 1.32(2) .
C7A C8A 1.34(3) .
C7A C9A 1.29(3) .
C8A C10A 1.37(3) .
C9A C11A 1.49(2) .
C10A C12A 1.37(2) .
C11A C12A 1.30(3) .
C13A C14A 1.50(2) .
C15A C18A 1.54(3) .
C16A C17A 1.49(3) .
C19A C20A 1.43(3) .
C21A C22A 1.539(10) .
C23A C24A 1.47(3) .
C1P C2P 1.46(3) .
C3P C4P 1.67(3) .
C5P C6P 1.562(10) .
C7P C8P 1.61(2) .
C9P C10P 1.596(19) .
C11P C12P 1.543(18) .
C13P C14P 1.42(3) .
C15P C16P 1.552(18) .
C17P C18P 1.48(3) .
C19P C20P 1.46(3) .
C21P C22P 1.559(10) .
C23P C24P 1.548(10) .
P1S F2S 1.444(14) .
P1S F4S 1.516(17) .
P1S F6S 1.491(14) .
P1S F5S 1.643(17) .
P1S F3S 1.62(2) .
P1S F1S 1.730(11) .
O1E C1E 1.339(10) .
C1E C2E 1.546(10) .
C1E C3E 1.550(10) .
S1C O2C 1.880(8) .
S1C O3C 1.890(9) .
S1C O1C 1.896(8) .
S1C C1C 1.939(8) .
F1C C1C 1.480(9) .
F2C C1C 1.488(9) .
F3C C1C 1.481(9) .
S2C O6C 1.892(9) .
S2C O5C 1.894(9) .
S2C O4C 1.902(9) .
S2C C2C 1.927(9) .
F4C C2C 1.488(9) .
F5C C2C 1.482(9) .
F6C C2C 1.491(9) .
S3C O7C 1.886(9) .
S3C O8C 1.892(9) .
S3C O9C 1.918(9) .
S3C C3C 1.920(8) .
F7C C3C 1.482(9) .
F8C C3C 1.491(9) .
F9C C3C 1.492(9) .
O2W O2W' 1.27(5) .
O2W' O4W 1.43(5) 1_455
O4W O2W' 1.43(5) 1_655
O6W O7W 1.48(3) 1_655
O7W O6W 1.48(3) 1_455
O7W O8W 1.52(4) .
