#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:15:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178620 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/31/4073188.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_4073188
loop_
_publ_author_name
'Ghosh, Sushobhan'
'Batten, Stuart R.'
'Turner, David R.'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Self-Assembly of a Nanoscopic Platinum(II) Double Square Cage
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3252
_journal_paper_doi               10.1021/om0701571
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C115 H126 F27 N12 O35 P12 Pd0 Pt6 S9'
_chemical_formula_weight         4580.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.769(4)
_cell_length_b                   32.173(6)
_cell_length_c                   22.143(4)
_cell_measurement_temperature    123(2)
_cell_volume                     13897(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.763
_diffrn_measured_fraction_theta_max 0.763
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.1550
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25063
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    3.205
_exptl_absorpt_correction_T_max  0.6625
_exptl_absorpt_correction_T_min  0.5666
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4430
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.941
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     937
_refine_ls_number_reflns         18548
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.1158
_refine_ls_shift/su_max          0.000
_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          0.2912
_refine_ls_wR_factor_ref         0.3299
_reflns_number_gt                6796
_reflns_number_total             18548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0701571-file001.cif
_cod_data_source_block           psm3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4073188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.32890(4) 0.58261(2) 0.62972(4) 0.096 Uani 1 1 d .
P1 P -0.3742(3) 0.5661(2) 0.7075(3) 0.118 Uani 1 1 d .
C1P C -0.3294(15) 0.5240(8) 0.7558(13) 0.163 Uani 1 1 d .
H1P1 H -0.3367 0.4986 0.7290 0.196 Uiso 1 1 calc R
H1P2 H -0.2797 0.5302 0.7719 0.196 Uiso 1 1 calc R
C2P C -0.3552(13) 0.5154(7) 0.8173(12) 0.150 Uani 1 1 d .
H2P1 H -0.3289 0.4924 0.8430 0.226 Uiso 1 1 calc R
H2P2 H -0.4040 0.5083 0.8014 0.226 Uiso 1 1 calc R
H2P3 H -0.3479 0.5405 0.8439 0.226 Uiso 1 1 calc R
C3P C -0.3699(12) 0.6094(8) 0.7638(10) 0.138 Uani 1 1 d .
H3P1 H -0.3975 0.6326 0.7384 0.165 Uiso 1 1 calc R
H3P2 H -0.3932 0.6000 0.7937 0.165 Uiso 1 1 calc R
C4P C -0.3041 0.6264 0.8026 0.050 Uani 1 1 d .
H4P1 H -0.3111 0.6493 0.8288 0.075 Uiso 1 1 calc R
H4P2 H -0.2801 0.6367 0.7744 0.075 Uiso 1 1 calc R
H4P3 H -0.2766 0.6047 0.8307 0.075 Uiso 1 1 calc R
C5P C -0.4537(12) 0.5449(9) 0.6851(14) 0.196 Uani 1 1 d .
H5P1 H -0.4877 0.5667 0.6642 0.235 Uiso 1 1 calc R
H5P2 H -0.4626 0.5358 0.7242 0.235 Uiso 1 1 calc R
C6P C -0.4665(16) 0.5027(13) 0.6328(16) 0.242 Uani 1 1 d .
H6P1 H -0.5138 0.4928 0.6215 0.363 Uiso 1 1 calc R
H6P2 H -0.4348 0.4802 0.6538 0.363 Uiso 1 1 calc R
H6P3 H -0.4581 0.5113 0.5937 0.363 Uiso 1 1 calc R
P2 P -0.4074(3) 0.63363(19) 0.5771(3) 0.121 Uani 1 1 d .
C7P C -0.3590(17) 0.6867(7) 0.594(2) 0.248 Uani 1 1 d .
H7P1 H -0.3222 0.6840 0.5756 0.298 Uiso 1 1 calc R
H7P2 H -0.3919 0.7072 0.5671 0.298 Uiso 1 1 calc R
C8P C -0.326(2) 0.7079(13) 0.6576(19) 0.271 Uani 1 1 d .
H8P1 H -0.3056 0.7342 0.6508 0.406 Uiso 1 1 calc R
H8P2 H -0.2905 0.6899 0.6860 0.406 Uiso 1 1 calc R
H8P3 H -0.3610 0.7136 0.6772 0.406 Uiso 1 1 calc R
C9P C -0.4924(16) 0.6495(10) 0.5856(16) 0.187 Uani 1 1 d .
H9P1 H -0.5186 0.6233 0.5820 0.224 Uiso 1 1 calc R
H9P2 H -0.4809 0.6589 0.6306 0.224 Uiso 1 1 calc R
C10P C -0.5371(12) 0.6772(8) 0.5499(13) 0.151 Uani 1 1 d .
H10A H -0.5750 0.6803 0.5663 0.226 Uiso 1 1 calc R
H10B H -0.5549 0.6677 0.5051 0.226 Uiso 1 1 calc R
H10C H -0.5141 0.7041 0.5520 0.226 Uiso 1 1 calc R
C11P C -0.4454 0.6274 0.4866 0.050 Uani 1 1 d .
H11A H -0.4772 0.6507 0.4680 0.060 Uiso 1 1 calc R
H11B H -0.4084 0.6281 0.4680 0.060 Uiso 1 1 calc R
C12P C -0.4862 0.5837 0.4689 0.050 Uani 1 1 d .
H12A H -0.5059 0.5808 0.4221 0.075 Uiso 1 1 calc R
H12B H -0.5230 0.5832 0.4871 0.075 Uiso 1 1 calc R
H12C H -0.4544 0.5607 0.4868 0.075 Uiso 1 1 calc R
Pt2 Pt 0.08536(5) 0.69868(2) 0.46482(4) 0.098 Uani 1 1 d .
P3 P 0.0681(4) 0.74558(18) 0.5342(3) 0.128 Uani 1 1 d .
P4 P 0.1922(4) 0.7198(2) 0.4733(4) 0.137 Uani 1 1 d .
Pt3 Pt -0.21450(5) 0.47946(3) 0.19948(5) 0.117 Uani 1 1 d .
P5 P -0.1974(5) 0.4319(2) 0.1290(4) 0.170 Uani 1 1 d .
P6 P -0.3269(5) 0.4622(3) 0.1838(4) 0.190 Uani 1 1 d .
O1A O 0.0865(8) 0.5695(4) 0.2079(7) 0.120 Uani 1 1 d .
C1A C 0.1382(16) 0.5898(8) 0.2051(12) 0.149 Uani 1 1 d .
O2A O 0.1889(10) 0.6010(4) 0.2493(7) 0.134 Uani 1 1 d .
C2A C 0.1375(17) 0.6002(11) 0.1357(17) 0.224 Uani 1 1 d .
H2A H 0.1195 0.5748 0.1093 0.269 Uiso 1 1 calc R
C3A C 0.2053(18) 0.6102(17) 0.1268(16) 0.305 Uani 1 1 d .
H3A1 H 0.1975 0.6149 0.0811 0.457 Uiso 1 1 calc R
H3A2 H 0.2372 0.5870 0.1423 0.457 Uiso 1 1 calc R
H3A3 H 0.2250 0.6354 0.1512 0.457 Uiso 1 1 calc R
C4A C 0.0712(13) 0.6351(6) 0.1155(10) 0.325 Uani 1 1 d D
C5A C 0.0083(15) 0.6245(6) 0.0833(10) 0.258 Uani 1 1 d D
H5A H -0.0015 0.5974 0.0653 0.309 Uiso 1 1 calc R
C6A C -0.0412(11) 0.6509(9) 0.0756(10) 0.358 Uani 1 1 d D
H6A H -0.0871 0.6432 0.0521 0.430 Uiso 1 1 calc R
C7A C -0.0278(11) 0.6880(9) 0.1002(11) 0.342 Uani 1 1 d D
H7A H -0.0640 0.7073 0.0946 0.411 Uiso 1 1 calc R
C8A C 0.0351(13) 0.6986(7) 0.1324(10) 0.295 Uani 1 1 d D
H8A H 0.0448 0.7256 0.1503 0.354 Uiso 1 1 calc R
C9A C 0.0845(10) 0.6721(7) 0.1400(10) 0.229 Uani 1 1 d D
H9A H 0.1305 0.6799 0.1636 0.275 Uiso 1 1 calc R
O1B O -0.2680(7) 0.6554(4) 0.3673(7) 0.115 Uiso 1 1 d .
S1T S -0.3378(3) 0.4375(2) 0.4869(4) 0.212 Uani 1 1 d D
O1T O -0.3794(5) 0.4136(4) 0.4333(5) 0.183 Uani 1 1 d D
O2T O -0.3020(6) 0.4134(4) 0.5425(5) 0.241 Uani 1 1 d D
O3T O -0.3703(5) 0.4739(3) 0.4997(6) 0.162 Uani 1 1 d D
C1T C -0.2713(3) 0.4574(2) 0.4609(4) 0.110 Uani 1 1 d D
F1T F -0.2961(5) 0.4808(4) 0.4093(5) 0.237 Uani 1 1 d D
F2T F -0.2359(5) 0.4273(3) 0.4467(6) 0.190 Uani 1 1 d D
F3T F -0.2275(4) 0.4803(3) 0.5057(5) 0.162 Uani 1 1 d D
S1S S -0.0083(7) 0.7787(4) 0.2504(7) 0.438 Uiso 1 1 d D
O1S O -0.0626(10) 0.7667(7) 0.1933(10) 0.672 Uiso 1 1 d D
O2S O 0.0006(11) 0.7519(4) 0.3042(10) 0.269 Uiso 1 1 d D
O3S O 0.0538(9) 0.7899(5) 0.2406(10) 0.231 Uiso 1 1 d D
C1S C -0.0376(6) 0.8263(4) 0.2734(6) 2.000 Uiso 1 1 d D
F1S F -0.0524(9) 0.8540(4) 0.2267(8) 0.245 Uiso 1 1 d D
F2S F -0.0933(8) 0.8208(5) 0.2881(9) 0.248 Uiso 1 1 d D
F3S F 0.0090(8) 0.8430(5) 0.3240(8) 0.313 Uiso 1 1 d D
S1R S -0.0489(5) 0.6200(3) 0.6545(5) 0.236 Uani 1 1 d D
O1R O -0.0949(8) 0.5854(4) 0.6406(8) 0.247 Uani 1 1 d D
O2R O -0.0664(11) 0.6516(5) 0.6062(6) 0.464 Uani 1 1 d D
O3R O 0.0220(5) 0.6088(6) 0.6776(8) 0.432 Uani 1 1 d D
C1R C -0.0616(7) 0.6444(5) 0.7219(5) 0.351 Uani 1 1 d D
F1R F -0.0320(12) 0.6234(9) 0.7754(4) 0.585 Uani 1 1 d D
F2R F -0.1272(8) 0.6474(5) 0.7143(8) 0.228 Uani 1 1 d D
F3R F -0.0361(12) 0.6823(6) 0.7312(12) 0.347 Uani 1 1 d D
S1Y S -0.2539(6) 0.6097(4) 0.0542(4) 0.272 Uani 1 1 d D
O1Y O -0.1939(7) 0.6060(9) 0.0369(9) 0.444 Uani 1 1 d D
O2Y O -0.2647(13) 0.6502(4) 0.0755(9) 0.366 Uani 1 1 d D
O3Y O -0.2634(10) 0.5764(5) 0.0931(6) 0.261 Uani 1 1 d D
C1Y C -0.3229(8) 0.6035(5) -0.0203(5) 0.284 Uani 1 1 d D
F1Y F -0.3186(15) 0.6302(7) -0.0638(7) 0.640 Uani 1 1 d D
F2Y F -0.3234(15) 0.5660(6) -0.0444(9) 0.390 Uani 1 1 d D
F3Y F -0.3829(6) 0.6091(13) -0.0136(11) 0.810 Uani 1 1 d D
S1G S 0.0196(6) 0.5033(4) 0.4705(7) 0.145 Uani 0.50 1 d PD
O1G O 0.0267(12) 0.4657(5) 0.4389(9) 0.163 Uani 0.50 1 d PD
O2G O -0.0223(9) 0.5341(6) 0.4287(9) 0.119 Uani 0.50 1 d PD
O3G O 0.0821(8) 0.5188(6) 0.5154(8) 0.195 Uani 0.50 1 d PD
C1G C -0.0290(6) 0.4880(4) 0.5196(6) 0.009 Uani 0.50 1 d PDU
F1G F 0.0101(9) 0.4703(7) 0.5733(8) 0.200 Uani 0.50 1 d PDU
F2G F -0.0774(11) 0.4612(5) 0.4898(9) 0.180 Uani 0.50 1 d PD
F3G F -0.0591(7) 0.5201(4) 0.5357(7) 0.094 Uani 0.50 1 d PD
C6 C 0.0925(9) 0.5533(5) 0.2703(8) 0.076 Uani 1 1 d .
N1 N 0.2542(6) 0.4634(4) 0.3350(6) 0.087 Uani 1 1 d D
C1 C 0.2643(7) 0.5023(4) 0.3608(7) 0.090 Uani 1 1 d D
H1 H 0.3074 0.5091 0.3919 0.107 Uiso 1 1 calc R
C2 C 0.2139(8) 0.5316(5) 0.3429(7) 0.087 Uani 1 1 d D
H2 H 0.2219 0.5588 0.3609 0.105 Uiso 1 1 calc R
C3 C 0.1487(7) 0.5209(4) 0.2966(7) 0.084 Uani 1 1 d D
C4 C 0.1379(8) 0.4800(5) 0.2695(9) 0.113 Uani 1 1 d D
H4 H 0.0950 0.4711 0.2402 0.136 Uiso 1 1 calc R
C5 C 0.1934(8) 0.4553(5) 0.2890(8) 0.091 Uani 1 1 d D
H5 H 0.1894 0.4292 0.2680 0.109 Uiso 1 1 calc R
N2 N -0.1078(6) 0.5015(4) 0.2212(7) 0.091 Uani 1 1 d D
C7 C -0.0954(9) 0.5322(5) 0.1843(8) 0.119 Uani 1 1 d D
H7 H -0.1320 0.5423 0.1484 0.143 Uiso 1 1 calc R
C8 C -0.0315(10) 0.5486(6) 0.1977(10) 0.149 Uani 1 1 d D
H8 H -0.0233 0.5696 0.1709 0.178 Uiso 1 1 calc R
C9 C 0.0231(7) 0.5338(5) 0.2528(7) 0.092 Uani 1 1 d D
C10 C 0.0101(8) 0.5019(5) 0.2919(8) 0.104 Uani 1 1 d D
H10 H 0.0452 0.4899 0.3274 0.124 Uiso 1 1 calc R
C11 C -0.0559(9) 0.4901(5) 0.2744(7) 0.146 Uani 1 1 d D
H11 H -0.0672 0.4716 0.3028 0.175 Uiso 1 1 calc R
N3 N 0.0876(7) 0.6520(4) 0.3961(7) 0.098 Uani 1 1 d D
C12 C 0.1090(7) 0.6130(5) 0.4173(9) 0.103 Uani 1 1 d D
H12 H 0.1232 0.6091 0.4625 0.124 Uiso 1 1 calc R
C13 C 0.1129(8) 0.5787(4) 0.3824(7) 0.074 Uani 1 1 d D
H13 H 0.1283 0.5522 0.4005 0.089 Uiso 1 1 calc R
C14 C 0.0920(9) 0.5873(5) 0.3180(8) 0.093 Uani 1 1 d D
C15 C 0.0697(10) 0.6264(5) 0.2923(9) 0.101 Uani 1 1 d D
H15 H 0.0566 0.6313 0.2473 0.121 Uiso 1 1 calc R
C16 C 0.0672(11) 0.6570(5) 0.3328(8) 0.113 Uani 1 1 d D
H16 H 0.0500 0.6834 0.3153 0.136 Uiso 1 1 calc R
C27 C -0.2141(11) 0.6247(8) 0.3995(9) 0.124 Uani 1 1 d .
N4 N -0.2826(7) 0.5913(4) 0.5607(7) 0.100 Uani 1 1 d D
C28 C -0.3035(8) 0.5688(5) 0.5068(7) 0.105 Uani 1 1 d D
H28 H -0.3344 0.5464 0.5027 0.126 Uiso 1 1 calc R
C29 C -0.2797(8) 0.5782(5) 0.4557(7) 0.091 Uani 1 1 d D
H29 H -0.2955 0.5616 0.4180 0.109 Uiso 1 1 calc R
C30 C -0.2355(8) 0.6097(5) 0.4577(8) 0.086 Uani 1 1 d D
C31 C -0.2128(11) 0.6323(6) 0.5130(8) 0.124 Uani 1 1 d D
H31 H -0.1807 0.6542 0.5180 0.148 Uiso 1 1 calc R
C32 C -0.2385(11) 0.6220(7) 0.5628(9) 0.141 Uani 1 1 d D
H32 H -0.2230 0.6384 0.6008 0.169 Uiso 1 1 calc R
N5 N -0.0148(6) 0.6728(4) 0.4468(6) 0.088 Uani 1 1 d D
C17 C -0.0245(8) 0.6400(4) 0.4800(6) 0.092 Uani 1 1 d D
H17 H 0.0133 0.6283 0.5133 0.110 Uiso 1 1 calc R
C18 C -0.0903(8) 0.6227(4) 0.4659(7) 0.090 Uani 1 1 d D
H18 H -0.0976 0.5988 0.4879 0.108 Uiso 1 1 calc R
C19 C -0.1425(7) 0.6413(4) 0.4199(6) 0.067 Uani 1 1 d D
C20 C -0.1358(8) 0.6736(5) 0.3841(8) 0.106 Uani 1 1 d D
H20 H -0.1736 0.6850 0.3505 0.127 Uiso 1 1 calc R
C21 C -0.0687(8) 0.6895(5) 0.4001(7) 0.091 Uani 1 1 d D
H21 H -0.0612 0.7129 0.3770 0.109 Uiso 1 1 calc R
N6 N -0.2198(7) 0.5265(4) 0.2666(7) 0.098 Uani 1 1 d D
C22 C -0.2445(7) 0.5647(5) 0.2480(8) 0.159 Uani 1 1 d D
H22 H -0.2631 0.5712 0.2035 0.191 Uiso 1 1 calc R
C23 C -0.2432(10) 0.5953(5) 0.2939(9) 0.152 Uani 1 1 d D
H23 H -0.2600 0.6225 0.2814 0.183 Uiso 1 1 calc R
C24 C -0.2172(9) 0.5843(5) 0.3563(7) 0.110 Uani 1 1 d D
C25 C -0.1897(10) 0.5471(5) 0.3780(7) 0.105 Uani 1 1 d D
H25 H -0.1689 0.5412 0.4225 0.126 Uiso 1 1 calc R
C26 C -0.1941(9) 0.5174(5) 0.3299(8) 0.144 Uani 1 1 d D
H26 H -0.1783 0.4900 0.3425 0.172 Uiso 1 1 calc R
O99 O -0.1091(7) 0.6392(4) 0.2358(6) 0.111 Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Pt1 N1 84.2(5) . 3_566
N4 Pt1 P1 173.8(4) . .
N1 Pt1 P1 90.0(4) 3_566 .
N4 Pt1 P2 87.6(4) . .
N1 Pt1 P2 171.6(4) 3_566 .
P1 Pt1 P2 98.2(2) . .
C5P P1 C1P 97.2(14) . .
C5P P1 C3P 108.5(13) . .
C1P P1 C3P 105.9(13) . .
C5P P1 Pt1 118.9(10) . .
C1P P1 Pt1 111.2(8) . .
C3P P1 Pt1 113.3(9) . .
C2P C1P P1 111.8(16) . .
C4P C3P P1 120.1(14) . .
P1 C5P C6P 114.8(17) . .
C11P P2 C9P 93.9(11) . .
C11P P2 C7P 107.4(13) . .
C9P P2 C7P 100.3(13) . .
C11P P2 Pt1 114.9(3) . .
C9P P2 Pt1 130.7(10) . .
C7P P2 Pt1 107.2(10) . .
C8P C7P P2 128(3) . .
C10P C9P P2 127(2) . .
C12P C11P P2 110.0(2) . .
N5 Pt2 N3 81.5(5) . .
N5 Pt2 P4 172.1(4) . .
N3 Pt2 P4 90.5(4) . .
N5 Pt2 P3 90.9(4) . .
N3 Pt2 P3 172.4(4) . .
P4 Pt2 P3 97.0(3) . .
N6 Pt3 N2 84.8(5) . .
N6 Pt3 P5 173.9(4) . .
N2 Pt3 P5 89.1(4) . .
N6 Pt3 P6 89.1(5) . .
N2 Pt3 P6 173.8(4) . .
P5 Pt3 P6 97.0(4) . .
C1A O1A C6 115.7(19) . .
O2A C1A O1A 128(3) . .
O2A C1A C2A 116(3) . .
O1A C1A C2A 116(2) . .
C3A C2A C1A 118(3) . .
C3A C2A C4A 122(3) . .
C1A C2A C4A 98(2) . .
C9A C4A C5A 119.99(6) . .
C9A C4A C2A 117(2) . .
C5A C4A C2A 123(2) . .
C6A C5A C4A 120.01(6) . .
C5A C6A C7A 119.99(6) . .
C8A C7A C6A 120.01(6) . .
C7A C8A C9A 119.99(6) . .
C8A C9A C4A 120.01(6) . .
O3T S1T O2T 114.46(9) . .
O3T S1T O1T 114.40(9) . .
O2T S1T O1T 114.41(9) . .
O3T S1T C1T 103.92(8) . .
O2T S1T C1T 103.87(8) . .
O1T S1T C1T 103.89(8) . .
F2T C1T F1T 107.21(9) . .
F2T C1T F3T 107.20(9) . .
F1T C1T F3T 107.20(9) . .
F2T C1T S1T 111.67(8) . .
F1T C1T S1T 111.63(9) . .
F3T C1T S1T 111.65(8) . .
O3S S1S O2S 114.52(17) . .
O3S S1S O1S 114.39(17) . .
O2S S1S O1S 114.41(17) . .
O3S S1S C1S 103.90(14) . .
O2S S1S C1S 103.85(15) . .
O1S S1S C1S 103.88(15) . .
F2S C1S F1S 107.24(18) . .
F2S C1S F3S 107.18(18) . .
F1S C1S F3S 107.23(18) . .
F2S C1S S1S 111.65(16) . .
F1S C1S S1S 111.60(16) . .
F3S C1S S1S 111.66(16) . .
O3R S1R O2R 114.50(17) . .
O3R S1R O1R 114.38(17) . .
O2R S1R O1R 114.39(17) . .
O3R S1R C1R 103.94(15) . .
O2R S1R C1R 103.85(15) . .
O1R S1R C1R 103.91(15) . .
F2R C1R F1R 107.19(18) . .
F2R C1R F3R 107.19(17) . .
F1R C1R F3R 107.21(18) . .
F2R C1R S1R 111.68(16) . .
F1R C1R S1R 111.64(16) . .
F3R C1R S1R 111.67(16) . .
O2Y S1Y O3Y 114.50(17) . .
O2Y S1Y O1Y 114.40(17) . .
O3Y S1Y O1Y 114.37(17) . .
O2Y S1Y C1Y 103.87(14) . .
O3Y S1Y C1Y 103.93(15) . .
O1Y S1Y C1Y 103.88(15) . .
F2Y C1Y F3Y 107.17(17) . .
F2Y C1Y F1Y 107.20(18) . .
F3Y C1Y F1Y 107.20(18) . .
F2Y C1Y S1Y 111.67(16) . .
F3Y C1Y S1Y 111.69(16) . .
F1Y C1Y S1Y 111.63(16) . .
C1G S1G F3G 108(4) 3_566 3_566
C1G S1G F1G 88(4) 3_566 3_566
F3G S1G F1G 121.4(18) 3_566 3_566
C1G S1G O3G 32(4) 3_566 .
F3G S1G O3G 78.2(11) 3_566 .
F1G S1G O3G 112.5(18) 3_566 .
C1G S1G O2G 87(4) 3_566 .
F3G S1G O2G 132.4(13) 3_566 .
F1G S1G O2G 11.4(11) 3_566 .
O3G S1G O2G 114.51(17) . .
C1G S1G O1G 144(3) 3_566 .
F3G S1G O1G 36.3(11) 3_566 .
F1G S1G O1G 107.2(18) 3_566 .
O3G S1G O1G 114.39(17) . .
O2G S1G O1G 114.42(17) . .
C1G S1G F2G 14(3) 3_566 3_566
F3G S1G F2G 95.5(14) 3_566 3_566
F1G S1G F2G 91.0(13) 3_566 3_566
O3G S1G F2G 22.7(13) . 3_566
O2G S1G F2G 92.0(13) . 3_566
O1G S1G F2G 131.2(11) . 3_566
C1G S1G S1G 86(3) 3_566 3_566
F3G S1G S1G 122.2(16) 3_566 3_566
F1G S1G S1G 114.6(14) 3_566 3_566
O3G S1G S1G 93.8(8) . 3_566
O2G S1G S1G 103.2(7) . 3_566
O1G S1G S1G 114.2(7) . 3_566
F2G S1G S1G 97.0(12) 3_566 3_566
C1G S1G C1G 98(3) 3_566 .
F3G S1G C1G 117.7(10) 3_566 .
F1G S1G C1G 114.8(9) 3_566 .
O3G S1G C1G 103.90(15) . .
O2G S1G C1G 103.83(14) . .
O1G S1G C1G 103.89(15) . .
F2G S1G C1G 108.7(8) 3_566 .
S1G S1G C1G 11.8(8) 3_566 .
F3G O1G S1G 53.9(15) 3_566 .
F3G O1G C1G 47.0(13) 3_566 3_566
S1G O1G C1G 7.1(8) . 3_566
F1G O2G S1G 55(4) 3_566 .
F1G O2G C1G 58(4) 3_566 3_566
S1G O2G C1G 14.6(9) . 3_566
F2G O3G C1G 91(3) 3_566 3_566
F2G O3G S1G 100(3) 3_566 .
C1G O3G S1G 9.8(11) 3_566 .
F2G O3G F3G 130(3) 3_566 3_566
C1G O3G F3G 52.9(9) 3_566 3_566
S1G O3G F3G 43.5(8) . 3_566
S1G C1G O3G 139(4) 3_566 3_566
S1G C1G F2G 163(3) 3_566 .
O3G C1G F2G 29.8(14) 3_566 .
S1G C1G F3G 56(3) 3_566 .
O3G C1G F3G 83.9(14) 3_566 .
F2G C1G F3G 107.19(18) . .
S1G C1G F1G 76(3) 3_566 .
O3G C1G F1G 133.4(12) 3_566 .
F2G C1G F1G 107.21(18) . .
F3G C1G F1G 107.22(17) . .
S1G C1G O2G 79(4) 3_566 3_566
O3G C1G O2G 136.3(17) 3_566 3_566
F2G C1G O2G 107.5(18) . 3_566
F3G C1G O2G 117.2(16) . 3_566
F1G C1G O2G 11.4(11) . 3_566
S1G C1G O1G 29(3) 3_566 3_566
O3G C1G O1G 111.7(15) 3_566 3_566
F2G C1G O1G 134.5(8) . 3_566
F3G C1G O1G 28.0(10) . 3_566
F1G C1G O1G 89.8(12) . 3_566
O2G C1G O1G 97.1(14) 3_566 3_566
S1G C1G S1G 82(3) 3_566 .
O3G C1G S1G 105.0(11) 3_566 .
F2G C1G S1G 111.66(16) . .
F3G C1G S1G 111.69(16) . .
F1G C1G S1G 111.60(16) . .
O2G C1G S1G 101.6(8) 3_566 .
O1G C1G S1G 99.7(7) 3_566 .
S1G C1G C1G 71(3) 3_566 3_566
O3G C1G C1G 113.2(16) 3_566 3_566
F2G C1G C1G 122.7(8) . 3_566
F3G C1G C1G 104.1(7) . 3_566
F1G C1G C1G 107.6(7) . 3_566
O2G C1G C1G 98.8(12) 3_566 3_566
O1G C1G C1G 89.3(9) 3_566 3_566
S1G C1G C1G 11.2(8) . 3_566
O2G F1G S1G 114(5) 3_566 3_566
O2G F1G C1G 110(5) 3_566 .
S1G F1G C1G 16.2(11) 3_566 .
O3G F2G C1G 59(2) 3_566 .
O3G F2G S1G 57(2) 3_566 3_566
C1G F2G S1G 3.8(8) . 3_566
O1G F3G S1G 89.7(19) 3_566 3_566
O1G F3G C1G 105(2) 3_566 .
S1G F3G C1G 15.4(12) 3_566 .
O1G F3G O3G 148(2) 3_566 3_566
S1G F3G O3G 58.3(9) 3_566 3_566
C1G F3G O3G 43.2(11) . 3_566
O1A C6 C9 98.3(14) . .
O1A C6 C3 114.6(11) . .
C9 C6 C3 110.9(13) . .
O1A C6 C14 112.6(13) . .
C9 C6 C14 104.3(11) . .
C3 C6 C14 114.4(14) . .
C5 N1 C1 117.7(11) . .
C5 N1 Pt1 121.8(10) . 3_566
C1 N1 Pt1 120.4(10) . 3_566
N1 C1 C2 121.5(14) . .
C1 C2 C3 118.9(13) . .
C4 C3 C2 119.7(13) . .
C4 C3 C6 118.6(14) . .
C2 C3 C6 121.3(12) . .
C5 C4 C3 114.6(13) . .
C4 C5 N1 127.2(13) . .
C11 N2 C7 117.6(12) . .
C11 N2 Pt3 122.8(11) . .
C7 N2 Pt3 118.9(12) . .
N2 C7 C8 121.5(14) . .
C7 C8 C9 118.9(13) . .
C10 C9 C8 119.8(13) . .
C10 C9 C6 120.7(14) . .
C8 C9 C6 119.5(14) . .
C11 C10 C9 114.5(13) . .
C10 C11 N2 127.2(13) . .
C16 N3 C12 115.2(15) . .
C16 N3 Pt2 125.8(10) . .
C12 N3 Pt2 119.0(11) . .
N3 C12 C13 128.8(16) . .
C12 C13 C14 111.5(15) . .
C13 C14 C15 123.4(16) . .
C13 C14 C6 120.1(14) . .
C15 C14 C6 116.5(14) . .
C16 C15 C14 118.2(16) . .
N3 C16 C15 122.9(16) . .
O1B C27 C19 114.6(19) . .
O1B C27 C30 102.8(15) . .
C19 C27 C30 113.1(15) . .
O1B C27 C24 112.7(15) . .
C19 C27 C24 107.4(15) . .
C30 C27 C24 105.9(17) . .
C28 N4 C32 116.1(13) . .
C28 N4 Pt1 119.5(10) . .
C32 N4 Pt1 123.9(10) . .
N4 C28 C29 120.3(16) . .
C30 C29 C28 123.5(16) . .
C29 C30 C31 116.8(16) . .
C29 C30 C27 125.5(15) . .
C31 C30 C27 117.5(14) . .
C30 C31 C32 117.8(17) . .
N4 C32 C31 125.5(17) . .
C17 N5 C21 119.5(13) . .
C17 N5 Pt2 121.5(10) . .
C21 N5 Pt2 119.1(10) . .
N5 C17 C18 120.4(12) . .
C19 C18 C17 117.4(12) . .
C20 C19 C18 124.9(13) . .
C20 C19 C27 113.0(15) . .
C18 C19 C27 121.9(15) . .
C19 C20 C21 115.1(13) . .
N5 C21 C20 122.5(14) . .
C22 N6 C26 119.5(13) . .
C22 N6 Pt3 122.5(11) . .
C26 N6 Pt3 118.0(11) . .
N6 C22 C23 120.4(12) . .
C24 C23 C22 117.5(12) . .
C25 C24 C23 124.9(13) . .
C25 C24 C27 125.8(16) . .
C23 C24 C27 108.7(15) . .
C24 C25 C26 115.1(14) . .
N6 C26 C25 122.5(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N4 2.084(11) .
Pt1 N1 2.092(11) 3_566
Pt1 P1 2.291(5) .
Pt1 P2 2.325(6) .
P1 C5P 1.69(2) .
P1 C1P 1.78(2) .
P1 C3P 1.85(2) .
C1P C2P 1.65(3) .
C3P C4P 1.45(2) .
C5P C6P 1.75(4) .
P2 C11P 1.896(7) .
P2 C9P 1.91(3) .
P2 C7P 1.95(3) .
C7P C8P 1.50(5) .
C9P C10P 1.33(3) .
C11P C12P 1.6188 .
Pt2 N5 2.146(12) .
Pt2 N3 2.151(12) .
Pt2 P4 2.266(7) .
Pt2 P3 2.268(6) .
Pt3 N6 2.151(13) .
Pt3 N2 2.216(11) .
Pt3 P5 2.300(8) .
Pt3 P6 2.307(9) .
O1A C1A 1.28(3) .
O1A C6 1.442(19) .
C1A O2A 1.22(3) .
C1A C2A 1.57(4) .
C2A C3A 1.52(4) .
C2A C4A 1.71(3) .
C4A C9A 1.300(12) .
C4A C5A 1.300(12) .
C5A C6A 1.300(12) .
C6A C7A 1.300(12) .
C7A C8A 1.300(12) .
C8A C9A 1.300(12) .
O1B C27 1.48(3) .
S1T O3T 1.4278(9) .
S1T O2T 1.4281(10) .
S1T O1T 1.4283(10) .
S1T C1T 1.7863(9) .
C1T F2T 1.3170(9) .
C1T F1T 1.3175(10) .
C1T F3T 1.3177(10) .
S1S O3S 1.4275(13) .
S1S O2S 1.4279(13) .
S1S O1S 1.4286(14) .
S1S C1S 1.7865(13) .
C1S F2S 1.3171(13) .
C1S F1S 1.3174(13) .
C1S F3S 1.3178(14) .
S1R O3R 1.4275(14) .
S1R O2R 1.4281(13) .
S1R O1R 1.4286(13) .
S1R C1R 1.7861(13) .
C1R F2R 1.3173(14) .
C1R F1R 1.3176(14) .
C1R F3R 1.3179(14) .
S1Y O2Y 1.4277(13) .
S1Y O3Y 1.4278(13) .
S1Y O1Y 1.4286(13) .
S1Y C1Y 1.7863(14) .
C1Y F2Y 1.3173(13) .
C1Y F3Y 1.3177(14) .
C1Y F1Y 1.3178(13) .
S1G C1G 0.37(2) 3_566
S1G F3G 1.15(2) 3_566
S1G F1G 1.28(2) 3_566
S1G O3G 1.4274(14) .
S1G O2G 1.4281(13) .
S1G O1G 1.4285(13) .
S1G F2G 1.67(2) 3_566
S1G S1G 1.77(2) 3_566
S1G C1G 1.7867(13) .
O1G F3G 0.85(2) 3_566
O1G C1G 1.74(2) 3_566
O2G F1G 0.31(2) 3_566
O2G C1G 1.45(2) 3_566
O3G F2G 0.65(3) 3_566
O3G C1G 1.13(3) 3_566
O3G F3G 1.64(2) 3_566
C1G S1G 0.37(2) 3_566
C1G O3G 1.13(3) 3_566
C1G F2G 1.3174(14) .
C1G F3G 1.3174(13) .
C1G F1G 1.3175(14) .
C1G O2G 1.45(2) 3_566
C1G O1G 1.74(2) 3_566
C1G C1G 1.87(2) 3_566
F1G O2G 0.31(2) 3_566
F1G S1G 1.28(2) 3_566
F2G O3G 0.65(3) 3_566
F2G S1G 1.67(2) 3_566
F3G O1G 0.85(2) 3_566
F3G S1G 1.15(2) 3_566
F3G O3G 1.64(2) 3_566
C6 C9 1.49(2) .
C6 C3 1.52(2) .
C6 C14 1.52(2) .
N1 C5 1.348(15) .
N1 C1 1.361(15) .
N1 Pt1 2.092(11) 3_566
C1 C2 1.363(13) .
C2 C3 1.433(12) .
C3 C4 1.429(12) .
C4 C5 1.344(13) .
N2 C11 1.348(15) .
N2 C7 1.361(15) .
C7 C8 1.363(13) .
C8 C9 1.433(12) .
C9 C10 1.429(12) .
C10 C11 1.345(13) .
N3 C16 1.328(16) .
N3 C12 1.359(16) .
C12 C13 1.364(15) .
C13 C14 1.369(16) .
C14 C15 1.393(16) .
C15 C16 1.345(15) .
C27 C19 1.50(2) .
C27 C30 1.58(2) .
C27 C24 1.60(3) .
N4 C28 1.336(14) .
N4 C32 1.338(14) .
C28 C29 1.413(8) .
C29 C30 1.357(8) .
C30 C31 1.361(8) .
C31 C32 1.421(8) .
N5 C17 1.343(11) .
N5 C21 1.348(12) .
C17 C18 1.408(13) .
C18 C19 1.346(12) .
C19 C20 1.343(12) .
C20 C21 1.411(13) .
N6 C22 1.342(11) .
N6 C26 1.348(12) .
C22 C23 1.408(13) .
C23 C24 1.346(12) .
C24 C25 1.343(12) .
C25 C26 1.411(13) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.030 0.030 0.431 6705.3 2777.9
