#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/43/7114374.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_7114374
loop_
_publ_author_name
'Fraser, Christopher S. A.'
'Eisler, Dana J.'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Self-assembly of an organometallic side-by-side double helix
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1224
_journal_paper_doi               10.1039/b203183c
_journal_year                    2002
_chemical_formula_sum            'C74.5 H94 F12 N8 O7.5 P2 Pt2'
_chemical_formula_weight         1901.70
_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                98.6800(10)
_cell_angle_beta                 106.8400(10)
_cell_angle_gamma                91.3640(10)
_cell_formula_units_Z            2
_cell_length_a                   16.3333(4)
_cell_length_b                   16.6092(5)
_cell_length_c                   17.8427(5)
_cell_measurement_temperature    200(2)
_cell_volume                     4568.1(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega scans'
_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  0.059
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28939
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    3.168
_exptl_absorpt_correction_T_max  0.6929
_exptl_absorpt_correction_T_min  0.4212
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1902
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         16190
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          1.828
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0758P)²+16.2298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                10071
_reflns_number_total             16190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203183c.txt
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C74.50 H94 F12 N8 O7.50 P2 Pt2'
_cod_database_code               7114374
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 0.31458(2) -0.00134(2) -0.70486(2) 0.05577(14) Uani 1 1 d .
Pt2 Pt 0.33052(2) -0.11827(2) -0.10396(2) 0.05301(14) Uani 1 1 d .
N1 N 0.2411(5) 0.1043(6) -0.7161(5) 0.067(2) Uani 1 1 d .
C2 C 0.2002(7) 0.1301(8) -0.7835(7) 0.078(3) Uani 1 1 d .
H2A H 0.2006 0.0980 -0.8322 0.093 Uiso 1 1 calc R
C3 C 0.1589(9) 0.1979(9) -0.7868(8) 0.093(4) Uani 1 1 d .
H3A H 0.1293 0.2120 -0.8368 0.112 Uiso 1 1 calc R
C4 C 0.1586(9) 0.2481(8) -0.7180(10) 0.096(4) Uani 1 1 d .
C5 C 0.2010(8) 0.2225(7) -0.6462(8) 0.079(3) Uani 1 1 d .
H5A H 0.2016 0.2545 -0.5972 0.094 Uiso 1 1 calc R
C6 C 0.2421(7) 0.1506(7) -0.6468(7) 0.065(3) Uani 1 1 d .
C7 C 0.2855(6) 0.1180(6) -0.5734(7) 0.060(3) Uani 1 1 d .
C8 C 0.2814(6) 0.1514(6) -0.4985(6) 0.062(3) Uani 1 1 d .
H8A H 0.2495 0.1979 -0.4931 0.074 Uiso 1 1 calc R
C9 C 0.3226(6) 0.1188(7) -0.4312(6) 0.065(3) Uani 1 1 d .
C10 C 0.3690(6) 0.0508(7) -0.4449(6) 0.067(3) Uani 1 1 d .
H10A H 0.3993 0.0258 -0.4015 0.081 Uiso 1 1 calc R
C11 C 0.3711(7) 0.0202(7) -0.5198(7) 0.066(3) Uani 1 1 d .
H11A H 0.4038 -0.0255 -0.5263 0.079 Uiso 1 1 calc R
N12 N 0.3296(5) 0.0511(5) -0.5848(5) 0.056(2) Uani 1 1 d .
C13 C 0.1127(11) 0.3288(10) -0.7173(11) 0.118(5) Uani 1 1 d .
C14 C 0.1206(15) 0.3720(11) -0.6381(13) 0.177(10) Uani 1 1 d .
H14A H 0.0945 0.3374 -0.6099 0.266 Uiso 1 1 calc R
H14B H 0.0911 0.4226 -0.6420 0.266 Uiso 1 1 calc R
H14C H 0.1814 0.3851 -0.6088 0.266 Uiso 1 1 calc R
C15 C 0.1487(12) 0.3806(10) -0.7673(12) 0.147(7) Uani 1 1 d .
H15A H 0.1221 0.4329 -0.7679 0.221 Uiso 1 1 calc R
H15B H 0.1359 0.3512 -0.8217 0.221 Uiso 1 1 calc R
H15C H 0.2110 0.3906 -0.7439 0.221 Uiso 1 1 calc R
C16 C 0.0150(12) 0.3062(11) -0.7619(14) 0.168(9) Uani 1 1 d .
H16A H -0.0099 0.2744 -0.7308 0.251 Uiso 1 1 calc R
H16B H 0.0087 0.2737 -0.8141 0.251 Uiso 1 1 calc R
H16C H -0.0148 0.3563 -0.7685 0.251 Uiso 1 1 calc R
C17 C 0.3146(7) 0.1476(9) -0.3495(7) 0.081(4) Uani 1 1 d .
C18 C 0.2627(10) 0.0871(9) -0.3266(8) 0.116(6) Uani 1 1 d .
H18A H 0.2579 0.1074 -0.2737 0.174 Uiso 1 1 calc R
H18B H 0.2903 0.0354 -0.3260 0.174 Uiso 1 1 calc R
H18C H 0.2053 0.0785 -0.3651 0.174 Uiso 1 1 calc R
C19 C 0.2724(8) 0.2293(8) -0.3445(7) 0.090(4) Uani 1 1 d .
H19A H 0.3071 0.2712 -0.3573 0.135 Uiso 1 1 calc R
H19B H 0.2684 0.2459 -0.2907 0.135 Uiso 1 1 calc R
H19C H 0.2147 0.2229 -0.3825 0.135 Uiso 1 1 calc R
C20 C 0.4013(8) 0.1535(11) -0.2857(7) 0.122(6) Uani 1 1 d .
H20A H 0.4397 0.1952 -0.2941 0.182 Uiso 1 1 calc R
H20B H 0.4266 0.1006 -0.2890 0.182 Uiso 1 1 calc R
H20C H 0.3933 0.1685 -0.2332 0.182 Uiso 1 1 calc R
C21 C 0.3868(7) -0.0992(7) -0.6831(7) 0.071(3) Uani 1 1 d .
H21A H 0.4467 -0.0838 -0.6781 0.106 Uiso 1 1 calc R
H21B H 0.3650 -0.1447 -0.7271 0.106 Uiso 1 1 calc R
H21C H 0.3833 -0.1160 -0.6337 0.106 Uiso 1 1 calc R
C22 C 0.2942(7) -0.0474(8) -0.8220(6) 0.079(3) Uani 1 1 d .
H22A H 0.3403 -0.0259 -0.8401 0.119 Uiso 1 1 calc R
H22B H 0.2390 -0.0314 -0.8532 0.119 Uiso 1 1 calc R
H22C H 0.2936 -0.1071 -0.8289 0.119 Uiso 1 1 calc R
N31 N 0.2532(5) -0.1946(5) -0.0598(5) 0.061(2) Uani 1 1 d .
C32 C 0.2142(6) -0.1695(7) -0.0052(6) 0.065(3) Uani 1 1 d .
H32A H 0.2183 -0.1127 0.0150 0.079 Uiso 1 1 calc R
C33 C 0.1691(7) -0.2208(10) 0.0230(7) 0.087(4) Uani 1 1 d .
H33A H 0.1413 -0.1993 0.0608 0.104 Uiso 1 1 calc R
C34 C 0.1632(8) -0.3036(10) -0.0027(8) 0.092(4) Uani 1 1 d .
C35 C 0.2004(8) -0.3295(8) -0.0611(7) 0.080(3) Uani 1 1 d .
H35A H 0.1954 -0.3859 -0.0825 0.096 Uiso 1 1 calc R
C36 C 0.2454(6) -0.2750(7) -0.0899(6) 0.059(3) Uani 1 1 d .
C37 C 0.2875(7) -0.2989(7) -0.1525(6) 0.063(3) Uani 1 1 d .
C38 C 0.2845(8) -0.3781(7) -0.1902(8) 0.085(4) Uani 1 1 d .
H38A H 0.2524 -0.4197 -0.1776 0.102 Uiso 1 1 calc R
C39 C 0.3278(9) -0.3979(7) -0.2463(8) 0.089(4) Uani 1 1 d .
C40 C 0.3730(8) -0.3347(8) -0.2623(7) 0.083(4) Uani 1 1 d .
H40A H 0.4053 -0.3453 -0.2989 0.099 Uiso 1 1 calc R
C41 C 0.3710(7) -0.2557(6) -0.2246(6) 0.066(3) Uani 1 1 d .
H41A H 0.4009 -0.2127 -0.2377 0.079 Uiso 1 1 calc R
N42 N 0.3291(5) -0.2372(5) -0.1710(5) 0.0526(19) Uani 1 1 d .
C43 C 0.1186(14) -0.3639(12) 0.0352(12) 0.135(6) Uani 1 1 d .
C44 C 0.0286(13) -0.3672(18) -0.005(2) 0.31(2) Uani 1 1 d .
H44A H -0.0016 -0.4068 0.0154 0.466 Uiso 1 1 calc R
H44B H 0.0185 -0.3837 -0.0617 0.466 Uiso 1 1 calc R
H44C H 0.0074 -0.3131 0.0055 0.466 Uiso 1 1 calc R
C45 C 0.138(3) -0.3301(17) 0.1252(16) 0.32(2) Uani 1 1 d .
H45A H 0.1137 -0.3689 0.1505 0.481 Uiso 1 1 calc R
H45B H 0.1129 -0.2776 0.1319 0.481 Uiso 1 1 calc R
H45C H 0.2004 -0.3225 0.1498 0.481 Uiso 1 1 calc R
C46 C 0.1574(14) -0.4439(14) 0.0321(14) 0.183(10) Uani 1 1 d .
H46A H 0.1287 -0.4810 0.0559 0.275 Uiso 1 1 calc R
H46B H 0.2186 -0.4360 0.0615 0.275 Uiso 1 1 calc R
H46C H 0.1505 -0.4675 -0.0234 0.275 Uiso 1 1 calc R
C47 C 0.3286(14) -0.4858(10) -0.2867(14) 0.141(7) Uani 1 1 d .
C48 C 0.3893(18) -0.4954(14) -0.3344(18) 0.243(16) Uani 1 1 d .
H48A H 0.3696 -0.4671 -0.3801 0.364 Uiso 1 1 calc R
H48B H 0.3921 -0.5536 -0.3531 0.364 Uiso 1 1 calc R
H48C H 0.4463 -0.4720 -0.3016 0.364 Uiso 1 1 calc R
C49 C 0.2485(18) -0.5190(13) -0.3325(17) 0.28(2) Uani 1 1 d .
H49A H 0.2093 -0.5156 -0.2998 0.414 Uiso 1 1 calc R
H49B H 0.2521 -0.5763 -0.3538 0.414 Uiso 1 1 calc R
H49C H 0.2270 -0.4886 -0.3764 0.414 Uiso 1 1 calc R
C50 C 0.3673(17) -0.5360(11) -0.2234(15) 0.197(11) Uani 1 1 d .
H50A H 0.3369 -0.5291 -0.1831 0.295 Uiso 1 1 calc R
H50B H 0.4280 -0.5180 -0.1985 0.295 Uiso 1 1 calc R
H50C H 0.3622 -0.5938 -0.2474 0.295 Uiso 1 1 calc R
C51 C 0.4009(7) -0.0506(6) -0.1539(6) 0.065(3) Uani 1 1 d .
H51A H 0.4346 -0.0059 -0.1136 0.097 Uiso 1 1 calc R
H51B H 0.3621 -0.0279 -0.1975 0.097 Uiso 1 1 calc R
H51C H 0.4396 -0.0856 -0.1746 0.097 Uiso 1 1 calc R
C52 C 0.3272(7) -0.0108(6) -0.0324(6) 0.068(3) Uani 1 1 d .
H52A H 0.3599 0.0327 -0.0452 0.102 Uiso 1 1 calc R
H52B H 0.3526 -0.0167 0.0233 0.102 Uiso 1 1 calc R
H52C H 0.2676 0.0032 -0.0409 0.102 Uiso 1 1 calc R
C61 C 0.4267(7) 0.0602(8) -0.7004(9) 0.077(4) Uani 1 1 d .
H61A H 0.481(8) 0.040(7) -0.680(7) 0.092 Uiso 1 1 calc .
H61B H 0.453(8) 0.019(7) -0.738(7) 0.092 Uiso 1 1 d .
C62 C 0.4151(7) 0.1389(7) -0.7318(7) 0.068(3) Uani 1 1 d .
C63 C 0.4020(7) 0.1435(7) -0.8107(7) 0.069(3) Uani 1 1 d .
H63A H 0.3994 0.0947 -0.8470 0.082 Uiso 1 1 calc R
C64 C 0.3924(7) 0.2170(7) -0.8388(7) 0.073(3) Uani 1 1 d .
H64A H 0.3844 0.2179 -0.8935 0.088 Uiso 1 1 calc R
C65 C 0.3943(7) 0.2881(8) -0.7888(7) 0.074(3) Uani 1 1 d .
C66 C 0.4059(9) 0.2870(8) -0.7099(9) 0.096(4) Uani 1 1 d .
H66A H 0.4068 0.3362 -0.6747 0.115 Uiso 1 1 calc R
C67 C 0.4163(8) 0.2144(8) -0.6825(6) 0.076(3) Uani 1 1 d .
H67A H 0.4247 0.2145 -0.6275 0.091 Uiso 1 1 calc R
C68 C 0.3879(10) 0.3679(8) -0.8185(10) 0.096(4) Uani 1 1 d .
O69 O 0.3852(8) 0.4312(6) -0.7697(7) 0.134(4) Uani 1 1 d .
H69A H 0.3813 0.4724 -0.7925 0.161 Uiso 1 1 calc R
O70 O 0.3865(7) 0.3710(5) -0.8874(6) 0.110(3) Uani 1 1 d .
C71 C 0.4460(7) -0.1389(6) -0.0246(6) 0.067(3) Uani 1 1 d .
H71A H 0.4900 -0.1444 -0.0529 0.080 Uiso 1 1 calc R
H71B H 0.4643 -0.0905 0.0177 0.080 Uiso 1 1 calc R
C72 C 0.4432(6) -0.2126(6) 0.0130(6) 0.062(3) Uani 1 1 d .
C73 C 0.4191(7) -0.2088(7) 0.0823(6) 0.064(3) Uani 1 1 d .
H73A H 0.4090 -0.1574 0.1083 0.077 Uiso 1 1 calc R
C74 C 0.4096(7) -0.2773(7) 0.1136(6) 0.068(3) Uani 1 1 d .
H74A H 0.3918 -0.2727 0.1601 0.082 Uiso 1 1 calc R
C75 C 0.4255(7) -0.3529(7) 0.0790(6) 0.064(3) Uani 1 1 d .
C76 C 0.4517(7) -0.3564(7) 0.0114(7) 0.071(3) Uani 1 1 d .
H76A H 0.4632 -0.4078 -0.0134 0.085 Uiso 1 1 calc R
C77 C 0.4615(7) -0.2887(7) -0.0207(7) 0.069(3) Uani 1 1 d .
H77A H 0.4810 -0.2934 -0.0663 0.083 Uiso 1 1 calc R
C78 C 0.4085(8) -0.4297(9) 0.1081(9) 0.085(4) Uani 1 1 d .
O79 O 0.4150(6) -0.4970(5) 0.0656(6) 0.106(3) Uani 1 1 d .
H79A H 0.4035 -0.5362 0.0865 0.127 Uiso 1 1 calc R
O80 O 0.3911(7) -0.4235(6) 0.1723(6) 0.109(3) Uani 1 1 d .
N81 N 0.1976(5) -0.0700(6) -0.7084(5) 0.066(2) Uani 1 1 d .
C82 C 0.1260(7) -0.0728(8) -0.7685(6) 0.076(3) Uani 1 1 d .
H82A H 0.1273 -0.0466 -0.8119 0.092 Uiso 1 1 calc R
C83 C 0.0506(8) -0.1119(9) -0.7702(7) 0.093(4) Uani 1 1 d .
H83A H 0.0010 -0.1124 -0.8142 0.111 Uiso 1 1 calc R
C84 C 0.0467(8) -0.1501(9) -0.7089(8) 0.087(4) Uani 1 1 d .
C85 C 0.1222(8) -0.1511(8) -0.6492(7) 0.081(4) Uani 1 1 d .
H85A H 0.1233 -0.1809 -0.6075 0.097 Uiso 1 1 calc R
C86 C 0.1956(7) -0.1096(7) -0.6493(6) 0.067(3) Uani 1 1 d .
H86A H 0.2462 -0.1089 -0.6063 0.080 Uiso 1 1 calc R
C87 C -0.0374(9) -0.1897(11) -0.7122(8) 0.127(7) Uani 1 1 d .
H87A H -0.0837 -0.1551 -0.7350 0.152 Uiso 1 1 calc R
H87B H -0.0472 -0.2430 -0.7479 0.152 Uiso 1 1 calc R
N88 N -0.0423(6) -0.2028(8) -0.6326(7) 0.101(4) Uani 1 1 d .
H88A H -0.0477 -0.2524 -0.6222 0.121 Uiso 1 1 calc R
C89 C -0.0380(7) -0.1357(13) -0.5759(9) 0.099(5) Uani 1 1 d .
O90 O -0.0274(6) -0.0672(7) -0.5862(5) 0.097(3) Uani 1 1 d .
N91 N 0.2126(5) -0.0984(5) -0.1896(5) 0.056(2) Uani 1 1 d .
C92 C 0.2037(7) -0.1146(6) -0.2678(6) 0.060(3) Uani 1 1 d .
H92A H 0.2527 -0.1288 -0.2840 0.072 Uiso 1 1 calc R
C93 C 0.1269(7) -0.1117(7) -0.3259(6) 0.069(3) Uani 1 1 d .
H93A H 0.1245 -0.1221 -0.3803 0.083 Uiso 1 1 calc R
C94 C 0.0554(6) -0.0940(8) -0.3049(6) 0.071(3) Uani 1 1 d .
C95 C 0.0643(7) -0.0751(7) -0.2234(7) 0.076(3) Uani 1 1 d .
H95A H 0.0160 -0.0614 -0.2059 0.091 Uiso 1 1 calc R
C96 C 0.1417(7) -0.0764(7) -0.1703(6) 0.070(3) Uani 1 1 d .
H96A H 0.1466 -0.0608 -0.1157 0.085 Uiso 1 1 calc R
C97 C -0.0329(7) -0.0965(10) -0.3634(7) 0.098(5) Uani 1 1 d .
H97A H -0.0659 -0.1472 -0.3632 0.117 Uiso 1 1 calc R
H97B H -0.0631 -0.0497 -0.3457 0.117 Uiso 1 1 calc R
N98 N -0.0313(6) -0.0934(8) -0.4432(6) 0.082(3) Uani 1 1 d .
H98A H -0.0205 -0.0460 -0.4561 0.099 Uiso 1 1 calc R
C99 C -0.0448(7) -0.1570(10) -0.4952(7) 0.073(4) Uani 1 1 d .
O100 O -0.0659(6) -0.2296(7) -0.4929(6) 0.109(3) Uani 1 1 d .
P100 P 0.0571(6) 0.4245(5) -1.2296(6) 0.103(3) Uani 0.50 1 d P
F101 F 0.0042(16) 0.4762(13) -1.1787(15) 0.177(9) Uani 0.50 1 d P
F102 F 0.0360(17) 0.4789(14) -1.2898(14) 0.180(10) Uani 0.50 1 d P
F103 F -0.0206(13) 0.3677(14) -1.2829(15) 0.188(11) Uani 0.50 1 d P
F104 F 0.1062(13) 0.3729(9) -1.2814(11) 0.131(7) Uani 0.50 1 d P
F105 F 0.1388(11) 0.4782(10) -1.1782(11) 0.133(7) Uani 0.50 1 d P
F106 F 0.0771(12) 0.3676(10) -1.1655(10) 0.119(5) Uani 0.50 1 d P
P200 P 0.3205(2) -0.1937(2) -0.44452(19) 0.0810(9) Uani 1 1 d .
F201 F 0.2763(8) -0.2416(6) -0.5290(5) 0.155(4) Uani 1 1 d .
F202 F 0.3871(6) -0.1509(5) -0.4799(5) 0.120(3) Uani 1 1 d .
F203 F 0.2542(5) -0.2338(5) -0.4084(5) 0.117(3) Uani 1 1 d .
F204 F 0.3805(6) -0.2664(5) -0.4273(5) 0.113(3) Uani 1 1 d .
F205 F 0.2591(5) -0.1209(5) -0.4632(4) 0.111(2) Uani 1 1 d .
F206 F 0.3666(5) -0.1416(5) -0.3593(4) 0.101(2) Uani 1 1 d .
P300 P 0.0000 0.0000 0.0000 0.0964(18) Uani 1 2 d S
F301 F -0.0081(9) -0.0500(11) 0.0617(8) 0.231(7) Uani 1 1 d .
F302 F 0.0113(8) 0.0739(10) 0.0644(8) 0.214(7) Uani 1 1 d .
F303 F 0.0993(6) -0.0038(8) 0.0283(6) 0.171(5) Uani 1 1 d .
C401 C 0.200(2) 0.1491(16) -1.1389(18) 0.123(11) Uiso 0.50 1 d PD
H40B H 0.2353 0.1534 -1.1740 0.185 Uiso 0.50 1 calc PR
H40C H 0.1390 0.1462 -1.1696 0.185 Uiso 0.50 1 calc PR
H40D H 0.2118 0.0998 -1.1148 0.185 Uiso 0.50 1 calc PR
C402 C 0.2186(16) 0.2191(17) -1.0779(15) 0.141(13) Uiso 0.50 1 d PD
C403 C 0.2821(19) 0.2698(16) -1.0948(19) 0.130(11) Uiso 0.50 1 d PD
H40E H 0.3033 0.2388 -1.1358 0.194 Uiso 0.50 1 calc PR
H40F H 0.3300 0.2865 -1.0464 0.194 Uiso 0.50 1 calc PR
H40G H 0.2561 0.3184 -1.1138 0.194 Uiso 0.50 1 calc PR
O404 O 0.182(2) 0.2263(19) -1.0269(18) 0.197(12) Uiso 0.50 1 d PD
C501 C 0.499(2) -0.6016(19) -0.482(2) 0.164(15) Uiso 0.50 1 d PD
H50D H 0.5597 -0.6054 -0.4529 0.246 Uiso 0.50 1 calc PR
H50E H 0.4806 -0.5487 -0.4634 0.246 Uiso 0.50 1 calc PR
H50F H 0.4931 -0.6068 -0.5389 0.246 Uiso 0.50 1 calc PR
C502 C 0.4481(15) -0.6659(15) -0.4687(13) 0.104(9) Uiso 0.50 1 d PD
C503 C 0.508(2) -0.7037(17) -0.4086(17) 0.129(11) Uiso 0.50 1 d PD
H50G H 0.5652 -0.6754 -0.3946 0.194 Uiso 0.50 1 calc PR
H50H H 0.5108 -0.7613 -0.4297 0.194 Uiso 0.50 1 calc PR
H50I H 0.4886 -0.6998 -0.3612 0.194 Uiso 0.50 1 calc PR
O504 O 0.3744(17) -0.6719(17) -0.5014(16) 0.173(10) Uiso 0.50 1 d PD
C601 C 0.101(4) 0.650(3) -0.429(3) 0.104(17) Uiso 0.25 1 d PD
C602 C 0.041(3) 0.586(3) -0.488(4) 0.18(4) Uiso 0.25 1 d PD
C603 C 0.024(5) 0.623(5) -0.561(3) 0.19(4) Uiso 0.25 1 d PD
O604 O 0.018(4) 0.523(3) -0.471(3) 0.18(2) Uiso 0.25 1 d PD
C701 C 0.337(6) 0.535(6) -0.623(6) 0.27(6) Uiso 0.25 1 d PD
C702 C 0.256(4) 0.576(3) -0.628(3) 0.18(3) Uiso 0.25 1 d PD
C703 C 0.249(4) 0.617(3) -0.698(3) 0.106(17) Uiso 0.25 1 d PD
O704 O 0.211(3) 0.576(3) -0.585(3) 0.164(19) Uiso 0.25 1 d PD
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'
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
C22 Pt1 C21 85.4(5) . .
C22 Pt1 C61 90.9(5) . .
C21 Pt1 C61 86.0(5) . .
C22 Pt1 N12 176.6(4) . .
C21 Pt1 N12 97.9(4) . .
C61 Pt1 N12 90.2(5) . .
C22 Pt1 N1 99.8(4) . .
C21 Pt1 N1 174.7(4) . .
C61 Pt1 N1 94.2(4) . .
N12 Pt1 N1 76.9(3) . .
C22 Pt1 N81 89.1(4) . .
C21 Pt1 N81 92.3(4) . .
C61 Pt1 N81 178.2(4) . .
N12 Pt1 N81 89.8(3) . .
N1 Pt1 N81 87.5(3) . .
C52 Pt2 C51 85.3(4) . .
C52 Pt2 C71 89.7(4) . .
C51 Pt2 C71 87.2(4) . .
C52 Pt2 N42 174.1(4) . .
C51 Pt2 N42 100.4(4) . .
C71 Pt2 N42 89.3(4) . .
C52 Pt2 N31 98.2(4) . .
C51 Pt2 N31 175.9(4) . .
C71 Pt2 N31 95.0(4) . .
N42 Pt2 N31 76.1(3) . .
C52 Pt2 N91 91.8(4) . .
C51 Pt2 N91 91.6(4) . .
C71 Pt2 N91 178.0(4) . .
N42 Pt2 N91 89.3(3) . .
N31 Pt2 N91 86.1(3) . .
C2 N1 C6 118.2(10) . .
C2 N1 Pt1 126.5(8) . .
C6 N1 Pt1 115.1(7) . .
C3 C2 N1 124.0(13) . .
C2 C3 C4 120.3(13) . .
C3 C4 C5 117.0(12) . .
C3 C4 C13 123.1(14) . .
C5 C4 C13 119.9(14) . .
C6 C5 C4 120.0(12) . .
N1 C6 C5 120.5(11) . .
N1 C6 C7 116.3(9) . .
C5 C6 C7 123.1(10) . .
N12 C7 C8 121.7(10) . .
N12 C7 C6 114.8(9) . .
C8 C7 C6 123.5(9) . .
C9 C8 C7 121.8(10) . .
C8 C9 C10 115.0(9) . .
C8 C9 C17 124.5(10) . .
C10 C9 C17 120.3(11) . .
C11 C10 C9 120.9(11) . .
N12 C11 C10 123.7(10) . .
C11 N12 C7 116.8(9) . .
C11 N12 Pt1 126.5(7) . .
C7 N12 Pt1 116.3(7) . .
C14 C13 C4 113.8(14) . .
C14 C13 C15 112.9(17) . .
C4 C13 C15 106.5(12) . .
C14 C13 C16 108.4(16) . .
C4 C13 C16 107.3(14) . .
C15 C13 C16 107.7(15) . .
C18 C17 C9 111.0(11) . .
C18 C17 C20 103.4(12) . .
C9 C17 C20 111.5(9) . .
C18 C17 C19 107.9(10) . .
C9 C17 C19 112.0(11) . .
C20 C17 C19 110.7(11) . .
C32 N31 C36 118.2(9) . .
C32 N31 Pt2 125.7(8) . .
C36 N31 Pt2 116.1(7) . .
N31 C32 C33 123.3(12) . .
C32 C33 C34 120.6(12) . .
C33 C34 C35 116.3(11) . .
C33 C34 C43 120.9(14) . .
C35 C34 C43 122.8(15) . .
C34 C35 C36 121.8(12) . .
N31 C36 C35 119.7(10) . .
N31 C36 C37 115.7(9) . .
C35 C36 C37 124.6(11) . .
N42 C37 C38 121.6(10) . .
N42 C37 C36 115.4(9) . .
C38 C37 C36 123.0(10) . .
C37 C38 C39 120.9(11) . .
C38 C39 C40 116.9(11) . .
C38 C39 C47 122.2(14) . .
C40 C39 C47 120.8(14) . .
C41 C40 C39 119.4(11) . .
N42 C41 C40 123.2(10) . .
C41 N42 C37 117.8(9) . .
C41 N42 Pt2 125.4(7) . .
C37 N42 Pt2 116.6(6) . .
C44 C43 C46 115(2) . .
C44 C43 C45 111(2) . .
C46 C43 C45 105(2) . .
C44 C43 C34 106.8(18) . .
C46 C43 C34 110.5(15) . .
C45 C43 C34 108.4(15) . .
C49 C47 C48 110(2) . .
C49 C47 C50 111(2) . .
C48 C47 C50 101(2) . .
C49 C47 C39 112.9(17) . .
C48 C47 C39 113.5(17) . .
C50 C47 C39 108.2(17) . .
C62 C61 Pt1 114.4(8) . .
C63 C62 C67 115.0(10) . .
C63 C62 C61 122.7(12) . .
C67 C62 C61 122.4(11) . .
C62 C63 C64 122.0(11) . .
C65 C64 C63 120.8(11) . .
C64 C65 C66 119.7(12) . .
C64 C65 C68 120.7(11) . .
C66 C65 C68 119.6(12) . .
C67 C66 C65 119.2(12) . .
C66 C67 C62 123.3(11) . .
O70 C68 O69 122.3(13) . .
O70 C68 C65 120.5(12) . .
O69 C68 C65 117.3(13) . .
C72 C71 Pt2 114.6(7) . .
C77 C72 C73 117.1(10) . .
C77 C72 C71 121.6(10) . .
C73 C72 C71 121.2(10) . .
C74 C73 C72 121.5(10) . .
C73 C74 C75 121.3(10) . .
C74 C75 C76 117.2(10) . .
C74 C75 C78 122.2(10) . .
C76 C75 C78 120.4(11) . .
C77 C76 C75 122.3(11) . .
C76 C77 C72 120.4(11) . .
O80 C78 O79 125.0(13) . .
O80 C78 C75 118.2(12) . .
O79 C78 C75 116.8(12) . .
C86 N81 C82 118.0(10) . .
C86 N81 Pt1 120.4(7) . .
C82 N81 Pt1 121.6(8) . .
N81 C82 C83 122.7(12) . .
C82 C83 C84 120.1(11) . .
C83 C84 C85 116.9(11) . .
C83 C84 C87 118.1(12) . .
C85 C84 C87 124.9(13) . .
C86 C85 C84 120.7(12) . .
N81 C86 C85 121.4(11) . .
N88 C87 C84 112.8(11) . .
C89 N88 C87 118.6(14) . .
O90 C89 N88 123.1(15) . .
O90 C89 C99 123.0(17) . .
N88 C89 C99 113.9(16) . .
C96 N91 C92 115.5(9) . .
C96 N91 Pt2 123.5(7) . .
C92 N91 Pt2 120.7(6) . .
N91 C92 C93 123.4(9) . .
C94 C93 C92 119.8(10) . .
C93 C94 C95 117.3(10) . .
C93 C94 C97 124.1(10) . .
C95 C94 C97 118.6(9) . .
C96 C95 C94 119.5(10) . .
C95 C96 N91 124.3(10) . .
N98 C97 C94 113.2(9) . .
C99 N98 C97 121.8(12) . .
O100 C99 N98 131.1(12) . .
O100 C99 C89 118.1(15) . .
N98 C99 C89 110.7(14) . .
F102 P100 F103 87.2(16) . .
F102 P100 F105 93.3(14) . .
F103 P100 F105 176.4(13) . .
F102 P100 F104 88.4(12) . .
F103 P100 F104 83.2(12) . .
F105 P100 F104 93.3(10) . .
F102 P100 F106 178.5(13) . .
F103 P100 F106 92.3(13) . .
F105 P100 F106 87.3(12) . .
F104 P100 F106 92.9(10) . .
F102 P100 F101 90.9(12) . .
F103 P100 F101 95.2(14) . .
F105 P100 F101 88.3(13) . .
F104 P100 F101 178.3(15) . .
F106 P100 F101 87.7(11) . .
F201 P200 F204 89.0(5) . .
F201 P200 F203 92.4(6) . .
F204 P200 F203 90.2(5) . .
F201 P200 F206 177.8(6) . .
F204 P200 F206 92.3(5) . .
F203 P200 F206 89.3(4) . .
F201 P200 F205 90.1(5) . .
F204 P200 F205 179.1(5) . .
F203 P200 F205 89.8(5) . .
F206 P200 F205 88.6(4) . .
F201 P200 F202 88.6(6) . .
F204 P200 F202 90.8(5) . .
F203 P200 F202 178.6(5) . .
F206 P200 F202 89.7(5) . .
F205 P200 F202 89.2(5) . .
F301 P300 F301 180.0(13) 2 .
F301 P300 F302 93.8(8) 2 .
F301 P300 F302 86.2(8) . .
F301 P300 F302 86.2(8) 2 2
F301 P300 F302 93.8(8) . 2
F302 P300 F302 180.0(10) . 2
F301 P300 F303 90.0(7) 2 .
F301 P300 F303 90.0(7) . .
F302 P300 F303 87.4(6) . .
F302 P300 F303 92.6(6) 2 .
F301 P300 F303 90.0(7) 2 2
F301 P300 F303 90.0(7) . 2
F302 P300 F303 92.6(6) . 2
F302 P300 F303 87.4(6) 2 2
F303 P300 F303 180.0(9) . 2
O404 C402 C401 121(3) . .
O404 C402 C403 134(3) . .
C401 C402 C403 105.5(17) . .
O504 C502 C501 118(3) . .
O504 C502 C503 137(3) . .
C501 C502 C503 104.0(16) . .
O604 C602 C601 124(6) . .
O604 C602 C603 135(6) . .
C601 C602 C603 100.9(18) . .
O604 C602 O604 34(5) . 2_564
C601 C602 O604 156(5) . 2_564
C603 C602 O604 102(5) . 2_564
O604 O604 C602 111(7) 2_564 .
O604 O604 C602 35(3) 2_564 2_564
C602 O604 C602 146(5) . 2_564
O704 C702 C703 132(7) . .
O704 C702 C701 128(8) . .
C703 C702 C701 100.4(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C22 2.041(10) .
Pt1 C21 2.050(10) .
Pt1 C61 2.051(11) .
Pt1 N12 2.129(8) .
Pt1 N1 2.151(9) .
Pt1 N81 2.182(9) .
Pt2 C52 2.044(9) .
Pt2 C51 2.053(9) .
Pt2 C71 2.076(10) .
Pt2 N42 2.145(8) .
Pt2 N31 2.151(8) .
Pt2 N91 2.152(8) .
N1 C2 1.335(13) .
N1 C6 1.350(13) .
C2 C3 1.327(16) .
C3 C4 1.376(18) .
C4 C5 1.401(17) .
C4 C13 1.552(18) .
C5 C6 1.383(14) .
C6 C7 1.486(15) .
C7 N12 1.359(12) .
C7 C8 1.388(14) .
C8 C9 1.390(15) .
C9 C10 1.405(14) .
C9 C17 1.509(14) .
C10 C11 1.366(14) .
C11 N12 1.345(13) .
C13 C14 1.45(2) .
C13 C15 1.55(2) .
C13 C16 1.57(2) .
C17 C18 1.475(18) .
C17 C20 1.528(16) .
C17 C19 1.540(17) .
N31 C32 1.334(13) .
N31 C36 1.350(13) .
C32 C33 1.355(15) .
C33 C34 1.374(18) .
C34 C35 1.373(17) .
C34 C43 1.565(19) .
C35 C36 1.396(14) .
C36 C37 1.485(14) .
C37 N42 1.348(12) .
C37 C38 1.376(15) .
C38 C39 1.390(17) .
C39 C40 1.380(17) .
C39 C47 1.531(18) .
C40 C41 1.387(15) .
C41 N42 1.334(12) .
C43 C44 1.43(3) .
C43 C46 1.49(3) .
C43 C45 1.55(3) .
C47 C49 1.38(3) .
C47 C48 1.48(3) .
C47 C50 1.51(3) .
C61 C62 1.492(16) .
C62 C63 1.375(15) .
C62 C67 1.415(16) .
C63 C64 1.384(15) .
C64 C65 1.362(15) .
C65 C66 1.368(17) .
C65 C68 1.494(17) .
C66 C67 1.365(17) .
C68 O70 1.231(15) .
C68 O69 1.271(15) .
C71 C72 1.488(14) .
C72 C77 1.394(14) .
C72 C73 1.396(14) .
C73 C74 1.364(15) .
C74 C75 1.379(14) .
C75 C76 1.385(14) .
C75 C78 1.496(16) .
C76 C77 1.364(15) .
C78 O80 1.248(15) .
C78 O79 1.278(15) .
N81 C86 1.331(13) .
N81 C82 1.332(13) .
C82 C83 1.368(16) .
C83 C84 1.360(18) .
C84 C85 1.379(16) .
C84 C87 1.489(16) .
C85 C86 1.370(15) .
C87 N88 1.493(16) .
N88 C89 1.374(19) .
C89 O90 1.196(18) .
C89 C99 1.567(19) .
N91 C96 1.343(12) .
N91 C92 1.345(12) .
C92 C93 1.383(14) .
C93 C94 1.351(14) .
C94 C95 1.404(15) .
C94 C97 1.511(15) .
C95 C96 1.346(14) .
C97 N98 1.441(14) .
N98 C99 1.265(16) .
C99 O100 1.256(15) .
P100 F102 1.478(19) .
P100 F103 1.54(2) .
P100 F105 1.551(17) .
P100 F104 1.568(16) .
P100 F106 1.559(19) .
P100 F101 1.60(2) .
P200 F201 1.552(9) .
P200 F204 1.585(8) .
P200 F203 1.591(8) .
P200 F206 1.592(7) .
P200 F205 1.601(8) .
P200 F202 1.607(8) .
P300 F301 1.507(12) 2
P300 F301 1.507(12) .
P300 F302 1.516(11) .
P300 F302 1.516(11) 2
P300 F303 1.559(8) .
P300 F303 1.559(8) 2
C401 C402 1.427(18) .
C402 O404 1.219(18) .
C402 C403 1.447(18) .
C501 C502 1.430(18) .
C502 O504 1.171(18) .
C502 C503 1.459(18) .
C601 C602 1.50(2) .
C602 O604 1.20(2) .
C602 C603 1.49(2) .
C602 O604 1.96(8) 2_564
O604 O604 1.17(10) 2_564
O604 C602 1.96(8) 2_564
C701 C702 1.50(2) .
C702 O704 1.20(2) .
C702 C703 1.48(2) .
