#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/41/1504166.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_1504166
loop_
_publ_author_name
'Cao, Jing'
'Lu, Hai-Yan'
'You, Xiao-Jun'
'Zheng, Qi-Yu'
'Chen, Chuan-Feng'
_publ_section_title
;
 Complexation of a pentiptycene-based tweezer-like receptor with paraquat
 derivatives: ion-controlled binding and release of the guests.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4446
_journal_page_last               4449
_journal_paper_doi               10.1021/ol901805y
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C392 H360 F48 N8 O48 P8'
_chemical_formula_weight         7110.64
_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                 103.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   16.000(3)
_cell_length_b                   24.700(5)
_cell_length_c                   24.300(5)
_cell_measurement_temperature    100(2)
_cell_volume                     9342(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            75530
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.9743
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.521
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         13414
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.527
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.1456
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3937
_refine_ls_wR_factor_ref         0.4149
_reflns_number_gt                9663
_reflns_number_total             13414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol901805y_si_002.cif
_cod_data_source_block           p21n-34after2
_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 2.4.2 from 2011-04-26.

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               1504166
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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.14243(14) 0.15593(9) 0.34480(9) 0.1052(7) Uani 1 1 d . . .
F1 F 0.2403(3) 0.1467(2) 0.34520(18) 0.1257(15) Uani 1 1 d . . .
F2 F 0.0460(3) 0.1661(3) 0.3453(3) 0.169(2) Uani 1 1 d . . .
F3 F 0.1219(4) 0.0986(2) 0.3195(3) 0.166(2) Uani 1 1 d . . .
F4 F 0.1648(5) 0.2138(2) 0.3705(4) 0.204(3) Uani 1 1 d . . .
F5 F 0.1622(4) 0.1344(3) 0.4070(2) 0.160(2) Uani 1 1 d . . .
F6 F 0.1244(4) 0.1782(3) 0.2831(3) 0.182(3) Uani 1 1 d . . .
P2 P 0.0000 0.5000 0.0000 0.1486(17) Uani 1 2 d S . .
F7 F 0.0315(6) 0.4803(4) 0.0621(3) 0.227(4) Uani 1 1 d . . .
F8 F 0.0738(7) 0.5446(3) 0.0109(4) 0.232(4) Uani 1 1 d . . .
F9 F -0.0577(6) 0.5414(2) 0.0200(3) 0.200(3) Uani 1 1 d . . .
C01 C -0.0032(3) 0.3926(2) 0.2195(3) 0.0742(15) Uani 1 1 d . . .
C02 C 0.0263(4) 0.3445(2) 0.2011(3) 0.0821(17) Uani 1 1 d . . .
H02 H 0.0477 0.3442 0.1677 0.099 Uiso 1 1 calc R . .
C03 C 0.0249(5) 0.2979(3) 0.2304(4) 0.104(2) Uani 1 1 d . . .
H03 H 0.0427 0.2652 0.2162 0.124 Uiso 1 1 calc R . .
C04 C -0.0013(5) 0.2970(3) 0.2795(5) 0.116(3) Uani 1 1 d . . .
H04 H 0.0007 0.2645 0.3006 0.140 Uiso 1 1 calc R . .
C05 C -0.0315(5) 0.3450(3) 0.2987(3) 0.099(2) Uani 1 1 d . . .
H05 H -0.0508 0.3450 0.3328 0.119 Uiso 1 1 calc R . .
C06 C -0.0332(4) 0.3915(2) 0.2686(3) 0.0809(16) Uani 1 1 d . . .
C07 C -0.0577(5) 0.4473(3) 0.2843(3) 0.095(2) Uani 1 1 d . . .
H07 H -0.0806 0.4473 0.3192 0.114 Uiso 1 1 calc R . .
C08 C -0.1228(4) 0.4686(2) 0.2325(3) 0.0833(18) Uani 1 1 d . . .
C09 C -0.2075(6) 0.4880(3) 0.2305(5) 0.112(3) Uani 1 1 d . . .
H09 H -0.2299 0.4884 0.2635 0.134 Uiso 1 1 calc R . .
C10 C -0.2562(7) 0.5061(4) 0.1788(9) 0.163(5) Uani 1 1 d . . .
H10 H -0.3127 0.5187 0.1776 0.195 Uiso 1 1 calc R . .
C11 C -0.2291(8) 0.5072(5) 0.1304(7) 0.158(4) Uani 1 1 d . . .
H11 H -0.2647 0.5204 0.0962 0.189 Uiso 1 1 calc R . .
C12 C -0.1463(6) 0.4879(3) 0.1326(4) 0.112(2) Uani 1 1 d . . .
H12 H -0.1250 0.4870 0.0993 0.134 Uiso 1 1 calc R . .
C13 C -0.0942(4) 0.4697(2) 0.1847(3) 0.0854(18) Uani 1 1 d . . .
C14 C -0.0025(4) 0.4485(2) 0.1936(2) 0.0731(15) Uani 1 1 d . . .
H14 H 0.0196 0.4487 0.1584 0.088 Uiso 1 1 calc R . .
C15 C 0.0509(4) 0.4838(2) 0.2414(2) 0.0670(14) Uani 1 1 d . . .
C16 C 0.0235(4) 0.4825(2) 0.2903(2) 0.0817(17) Uani 1 1 d . . .
C17 C 0.0628(5) 0.5138(3) 0.3362(2) 0.097(2) Uani 1 1 d . A .
C18 C 0.1329(4) 0.5457(2) 0.3318(2) 0.0818(17) Uani 1 1 d . . .
C19 C 0.1625(4) 0.5459(2) 0.28367(19) 0.0671(14) Uani 1 1 d . . .
C20 C 0.1238(4) 0.5142(2) 0.2371(2) 0.0764(15) Uani 1 1 d . . .
C21 C 0.2377(4) 0.5851(2) 0.2848(2) 0.0733(15) Uani 1 1 d . . .
H21 H 0.2572 0.5858 0.2486 0.088 Uiso 1 1 calc R . .
C22 C 0.3063(5) 0.5658(2) 0.3348(3) 0.089(2) Uani 1 1 d . . .
C23 C 0.3876(6) 0.5508(3) 0.3332(4) 0.120(3) Uani 1 1 d . . .
H23 H 0.4059 0.5502 0.2987 0.143 Uiso 1 1 calc R . .
C24 C 0.4432(7) 0.5363(3) 0.3845(7) 0.158(5) Uani 1 1 d . . .
H24 H 0.5010 0.5272 0.3849 0.189 Uiso 1 1 calc R . .
C25 C 0.4159(11) 0.5349(4) 0.4357(6) 0.175(6) Uani 1 1 d . . .
H25 H 0.4552 0.5242 0.4695 0.210 Uiso 1 1 calc R . .
C26 C 0.3296(9) 0.5496(3) 0.4374(4) 0.143(4) Uani 1 1 d . . .
H26 H 0.3091 0.5482 0.4711 0.172 Uiso 1 1 calc R . .
C27 C 0.2797(6) 0.5656(2) 0.3865(2) 0.099(2) Uani 1 1 d . . .
C28 C 0.1843(5) 0.5836(2) 0.3780(2) 0.094(2) Uani 1 1 d . . .
H28 H 0.1636 0.5827 0.4138 0.113 Uiso 1 1 calc R . .
C29 C 0.1785(4) 0.6387(2) 0.3518(2) 0.0701(14) Uani 1 1 d . . .
C30 C 0.2086(3) 0.6406(2) 0.3016(2) 0.0633(13) Uani 1 1 d . . .
C31 C 0.2043(3) 0.6863(2) 0.2710(2) 0.0641(13) Uani 1 1 d . . .
H31 H 0.2225 0.6864 0.2365 0.077 Uiso 1 1 calc R . .
C32 C 0.1734(3) 0.7327(2) 0.2899(2) 0.0717(14) Uani 1 1 d . . .
C33 C 0.1438(4) 0.7327(3) 0.3408(3) 0.0803(16) Uani 1 1 d . D .
C34 C 0.1481(4) 0.6847(3) 0.3711(2) 0.0791(16) Uani 1 1 d . . .
H34 H 0.1297 0.6839 0.4055 0.095 Uiso 1 1 calc R . .
O1 O 0.1479(2) 0.51853(14) 0.18656(14) 0.0731(10) Uani 1 1 d D . .
C35 C 0.2044(6) 0.4768(3) 0.1769(3) 0.118(3) Uani 1 1 d D . .
H35A H 0.1749 0.4413 0.1699 0.141 Uiso 1 1 calc R . .
H35B H 0.2556 0.4735 0.2087 0.141 Uiso 1 1 calc R . .
C36 C 0.2276(14) 0.4996(9) 0.1228(7) 0.278(9) Uiso 1 1 d D . .
H36A H 0.2581 0.5346 0.1309 0.333 Uiso 1 1 calc R . .
H36B H 0.1752 0.5050 0.0924 0.333 Uiso 1 1 calc R . .
O2 O 0.292(3) 0.452(2) 0.104(2) 0.68(3) Uiso 1 1 d . . .
O3 O 0.0306(4) 0.5167(2) 0.3843(2) 0.127(2) Uani 1 1 d D . .
C38A C 0.0766(15) 0.4831(7) 0.4291(7) 0.142(5) Uiso 0.50 1 d PD A 1
C39A C 0.0808(16) 0.4213(7) 0.4308(11) 0.162(8) Uiso 0.50 1 d PD A 1
O4A O 0.1179(10) 0.4049(6) 0.3922(7) 0.169(5) Uiso 0.50 1 d P A 1
C38B C 0.0198(11) 0.4761(6) 0.4240(7) 0.142(5) Uiso 0.50 1 d PD A 2
C39B C 0.1164(10) 0.4645(8) 0.4376(8) 0.117(5) Uiso 0.50 1 d PD A 2
O5 O 0.1661(3) 0.78156(16) 0.26163(18) 0.0880(12) Uani 1 1 d D B .
C41 C 0.2234(6) 0.7900(3) 0.2245(4) 0.124(3) Uani 1 1 d D . .
H41A H 0.2195 0.7586 0.1987 0.149 Uiso 0.502(7) 1 calc PR B 1
H41B H 0.2831 0.7921 0.2473 0.149 Uiso 0.502(7) 1 calc PR B 1
H41C H 0.1999 0.7744 0.1865 0.149 Uiso 0.498(7) 1 calc PR B 2
H41D H 0.2810 0.7745 0.2404 0.149 Uiso 0.498(7) 1 calc PR B 2
C42A C 0.2021(14) 0.8424(7) 0.1888(8) 0.130(6) Uani 0.502(7) 1 d PDU B 1
H42A H 0.2111 0.8745 0.2139 0.156 Uiso 0.502(7) 1 calc PR B 1
H42B H 0.2401 0.8456 0.1621 0.156 Uiso 0.502(7) 1 calc PR B 1
O6A O 0.1146(12) 0.8395(5) 0.1585(6) 0.151(5) Uani 0.502(7) 1 d PDU B 1
C43A C 0.107(4) 0.8789(8) 0.1128(9) 0.208(12) Uani 0.502(7) 1 d PD B 1
H43A H 0.1241 0.9153 0.1285 0.249 Uiso 0.502(7) 1 calc PR B 1
H43B H 0.1458 0.8687 0.0879 0.249 Uiso 0.502(7) 1 calc PR B 1
C44A C 0.018(4) 0.8790(19) 0.0808(15) 0.30(2) Uani 0.502(7) 1 d PD B 1
H44A H -0.0148 0.9026 0.1011 0.360 Uiso 0.502(7) 1 calc PR B 1
H44B H 0.0163 0.8962 0.0438 0.360 Uiso 0.502(7) 1 calc PR B 1
C42B C 0.2260(14) 0.8527(6) 0.2225(7) 0.130(6) Uani 0.498(7) 1 d PD B 2
H42C H 0.2318 0.8671 0.2612 0.156 Uiso 0.498(7) 1 calc PR B 2
H42D H 0.2773 0.8641 0.2092 0.156 Uiso 0.498(7) 1 calc PR B 2
O6B O 0.1526(11) 0.8749(5) 0.1868(5) 0.151(5) Uani 0.498(7) 1 d PDU B 2
C43B C 0.130(4) 0.8949(9) 0.1308(8) 0.208(12) Uani 0.498(7) 1 d PDU B 2
H43C H 0.1659 0.8744 0.1098 0.249 Uiso 0.498(7) 1 calc PR B 2
H43D H 0.1514 0.9327 0.1330 0.249 Uiso 0.498(7) 1 calc PR B 2
C44B C 0.038(4) 0.8966(9) 0.0911(8) 0.30(2) Uani 0.498(7) 1 d PRDU B 2
H44C H 0.0422 0.9152 0.0559 0.360 Uiso 0.498(7) 1 calc PR B 2
H44D H 0.0020 0.9199 0.1097 0.360 Uiso 0.498(7) 1 calc PR B 2
O7 O -0.0154(9) 0.8407(4) 0.0730(5) 0.211(6) Uani 1 1 d DU . .
C45 C -0.0969(11) 0.8483(6) 0.0384(6) 0.240(11) Uani 1 1 d DU B .
H45A H -0.0926 0.8600 0.0002 0.288 Uiso 1 1 calc R C 1
H45B H -0.1283 0.8765 0.0545 0.288 Uiso 1 1 calc R C 1
C46 C -0.1426(10) 0.7962(7) 0.0351(4) 0.220(9) Uani 1 1 d DU . .
H46A H -0.1982 0.7982 0.0069 0.264 Uiso 1 1 calc R B .
H46B H -0.1077 0.7669 0.0238 0.264 Uiso 1 1 calc R . .
O8 O -0.1559(6) 0.7863(5) 0.0896(3) 0.180(4) Uani 1 1 d DU B .
C47 C -0.1990(10) 0.7399(7) 0.0945(5) 0.204(9) Uani 1 1 d D . .
C48 C -0.2131(13) 0.6961(9) 0.0513(6) 0.220(10) Uani 1 1 d U B .
H48 H -0.1899 0.6952 0.0187 0.265 Uiso 1 1 calc R . .
C49 C -0.267(2) 0.6556(14) 0.0664(12) 0.289(15) Uani 1 1 d U . .
H49 H -0.2871 0.6306 0.0366 0.346 Uiso 1 1 calc R B .
C50 C -0.2927(14) 0.6456(7) 0.1072(7) 0.211(8) Uani 1 1 d . B .
H50 H -0.3229 0.6133 0.1114 0.254 Uiso 1 1 calc R . .
C51 C -0.2728(10) 0.6886(6) 0.1508(6) 0.193(6) Uani 1 1 d . . .
H51 H -0.2900 0.6836 0.1854 0.231 Uiso 1 1 calc R B .
C52 C -0.2315(6) 0.7342(5) 0.1431(4) 0.126(3) Uani 1 1 d D B .
O9 O -0.2094(4) 0.7766(3) 0.1805(3) 0.128(2) Uani 1 1 d D . .
C53 C -0.2611(6) 0.7791(4) 0.2191(4) 0.129(3) Uani 1 1 d D B .
H53A H -0.2475 0.7488 0.2463 0.154 Uiso 1 1 calc R . .
H53B H -0.3224 0.7766 0.1992 0.154 Uiso 1 1 calc R . .
C54 C -0.2435(6) 0.8330(4) 0.2498(4) 0.140(4) Uani 1 1 d D . .
H54A H -0.2435 0.8625 0.2222 0.167 Uiso 1 1 calc R B .
H54B H -0.2889 0.8406 0.2703 0.167 Uiso 1 1 calc R . .
O10 O -0.1622(5) 0.8302(3) 0.2885(3) 0.154(2) Uani 1 1 d D B .
C55 C -0.1575(9) 0.8705(4) 0.3286(5) 0.156(4) Uani 1 1 d D . .
H55A H -0.2084 0.8674 0.3451 0.187 Uiso 1 1 calc R B .
H55B H -0.1611 0.9060 0.3092 0.187 Uiso 1 1 calc R . .
C56 C -0.0805(8) 0.8706(5) 0.3751(6) 0.172(4) Uani 1 1 d D B .
H56A H -0.0467 0.9030 0.3700 0.206 Uiso 0.519(7) 1 calc PR D 1
H56B H -0.1001 0.8763 0.4105 0.206 Uiso 0.519(7) 1 calc PR D 1
H56C H -0.0831 0.9035 0.3980 0.206 Uiso 0.481(7) 1 calc PR D 2
H56D H -0.0848 0.8391 0.3995 0.206 Uiso 0.481(7) 1 calc PR D 2
O11A O -0.0247(6) 0.8278(3) 0.3846(4) 0.101(2) Uani 0.519(7) 1 d PD B 1
O11B O -0.0015(7) 0.8692(3) 0.3639(5) 0.101(2) Uani 0.481(7) 1 d PD B 2
C57 C 0.0612(6) 0.8418(4) 0.4118(4) 0.143(4) Uani 1 1 d D . .
H57A H 0.0668 0.8548 0.4511 0.171 Uiso 0.519(7) 1 calc PR D 1
H57B H 0.0871 0.8682 0.3900 0.171 Uiso 0.519(7) 1 calc PR D 1
H57C H 0.1121 0.8657 0.4216 0.171 Uiso 0.481(7) 1 calc PR D 2
H57D H 0.0344 0.8425 0.4447 0.171 Uiso 0.481(7) 1 calc PR D 2
C58 C 0.0954(5) 0.7852(3) 0.4093(3) 0.102(2) Uani 1 1 d D D .
H58A H 0.1482 0.7795 0.4393 0.122 Uiso 1 1 calc R . .
H58B H 0.0520 0.7579 0.4137 0.122 Uiso 1 1 calc R . .
O12 O 0.1133(3) 0.78145(17) 0.35415(19) 0.0916(12) Uani 1 1 d D . .
N1 N 0.1123(3) 0.34261(19) 0.67052(18) 0.0712(12) Uani 1 1 d . . .
N2 N -0.0694(3) 0.32354(18) 0.90581(18) 0.0684(11) Uani 1 1 d . . .
C201 C -0.1128(9) 0.2293(4) 1.0049(3) 0.132(4) Uani 1 1 d . . .
C202 C -0.1952(10) 0.2185(4) 0.9699(6) 0.156(4) Uani 1 1 d . . .
H202 H -0.2187 0.2443 0.9415 0.187 Uiso 1 1 calc RD . .
C203 C -0.2459(9) 0.1707(7) 0.9746(6) 0.171(5) Uani 1 1 d . . .
H203 H -0.3023 0.1640 0.9526 0.205 Uiso 1 1 calc R . .
C204 C -0.1993(13) 0.1355(6) 1.0164(6) 0.177(5) Uani 1 1 d . . .
H204 H -0.2290 0.1030 1.0203 0.213 Uiso 1 1 calc R . .
C205 C -0.1204(9) 0.1389(4) 1.0523(6) 0.142(4) Uani 1 1 d . . .
H205 H -0.0963 0.1118 1.0790 0.171 Uiso 1 1 calc R . .
C206 C -0.0755(11) 0.1918(4) 1.0442(5) 0.164(5) Uani 1 1 d . . .
C207 C 0.0038(6) 0.2026(5) 1.0770(4) 0.124(4) Uani 1 1 d . . .
H207 H 0.0272 0.1743 1.1024 0.149 Uiso 1 1 calc R . .
C208 C 0.0550(7) 0.2461(3) 1.0797(4) 0.106(2) Uani 1 1 d . . .
C209 C 0.1262(8) 0.2567(5) 1.1099(4) 0.130(3) Uani 1 1 d . . .
H209 H 0.1517 0.2302 1.1370 0.156 Uiso 1 1 calc R . .
C210 C 0.1729(6) 0.3042(4) 1.1079(4) 0.115(2) Uani 1 1 d . . .
H210 H 0.2292 0.3076 1.1311 0.138 Uiso 1 1 calc R . .
C211 C 0.1388(9) 0.3457(5) 1.0731(4) 0.160(5) Uani 1 1 d . . .
H211 H 0.1685 0.3790 1.0733 0.192 Uiso 1 1 calc R . .
C212 C 0.0491(6) 0.3363(4) 1.0330(3) 0.121(3) Uani 1 1 d . . .
H212 H 0.0235 0.3632 1.0065 0.145 Uiso 1 1 calc RD . .
C213 C 0.0084(8) 0.2889(4) 1.0368(4) 0.115(3) Uani 1 1 d . . .
C214 C -0.0707(6) 0.2811(3) 0.9998(3) 0.098(2) Uani 1 1 d . . .
C215 C -0.1131(4) 0.3189(3) 0.9542(3) 0.0861(17) Uani 1 1 d D . .
H21A H -0.1751(12) 0.3178(9) 0.9356(18) 0.103 Uiso 1 1 d D . .
H21B H -0.1019(15) 0.3545(13) 0.973(2) 0.103 Uiso 1 1 d D . .
C216 C -0.0617(4) 0.3701(2) 0.8833(2) 0.0742(15) Uani 1 1 d . . .
H216 H -0.0826 0.4014 0.8985 0.089 Uiso 1 1 calc R . .
C217 C -0.0242(4) 0.3758(2) 0.8379(3) 0.0753(15) Uani 1 1 d . . .
H217 H -0.0185 0.4107 0.8227 0.090 Uiso 1 1 calc R . .
C218 C 0.0049(3) 0.3307(2) 0.8146(2) 0.0625(13) Uani 1 1 d . . .
C219 C -0.0053(4) 0.2813(2) 0.8414(2) 0.0839(17) Uani 1 1 d . . .
H219 H 0.0155 0.2490 0.8281 0.101 Uiso 1 1 calc R . .
C220 C -0.0431(4) 0.2786(3) 0.8844(3) 0.0919(19) Uani 1 1 d . . .
H220 H -0.0516 0.2444 0.9002 0.110 Uiso 1 1 calc R . .
C221 C 0.0460(3) 0.33328(19) 0.7654(2) 0.0625(13) Uani 1 1 d . . .
C222 C 0.0523(4) 0.2895(2) 0.7330(2) 0.0736(15) Uani 1 1 d . . .
H222 H 0.0330 0.2553 0.7428 0.088 Uiso 1 1 calc R . .
C223 C 0.0861(4) 0.2939(2) 0.6868(2) 0.0746(14) Uani 1 1 d . . .
H223 H 0.0915 0.2625 0.6654 0.090 Uiso 1 1 calc R . .
C224 C 0.1089(4) 0.3865(3) 0.7034(3) 0.0901(18) Uani 1 1 d . . .
H224 H 0.1300 0.4204 0.6941 0.108 Uiso 1 1 calc R . .
C225 C 0.0751(4) 0.3820(2) 0.7503(3) 0.0839(17) Uani 1 1 d . . .
H225 H 0.0718 0.4132 0.7726 0.101 Uiso 1 1 calc R . .
C226 C 0.1516(4) 0.3499(3) 0.6203(3) 0.0859(18) Uani 1 1 d . . .
H22A H 0.1342 0.3856 0.6029 0.103 Uiso 1 1 calc R . .
H22B H 0.2149 0.3499 0.6336 0.103 Uiso 1 1 calc R . .
C227 C 0.1261(3) 0.3074(2) 0.5769(2) 0.0662(14) Uani 1 1 d . . .
C228 C 0.1820(4) 0.2623(3) 0.5776(3) 0.0879(19) Uani 1 1 d . . .
C229 C 0.2613(5) 0.2532(4) 0.6183(3) 0.120(3) Uani 1 1 d . . .
H229 H 0.2782 0.2790 0.6479 0.144 Uiso 1 1 calc R . .
C230 C 0.3121(6) 0.2119(6) 0.6174(5) 0.144(4) Uani 1 1 d . . .
H230 H 0.3651 0.2098 0.6447 0.173 Uiso 1 1 calc R . .
C231 C 0.2908(9) 0.1715(6) 0.5780(6) 0.162(5) Uani 1 1 d . . .
H231 H 0.3264 0.1405 0.5797 0.195 Uiso 1 1 calc R . .
C232 C 0.2141(7) 0.1766(4) 0.5346(4) 0.123(3) Uani 1 1 d . . .
H232 H 0.1997 0.1499 0.5058 0.147 Uiso 1 1 calc R . .
C233 C 0.1588(5) 0.2226(3) 0.5347(3) 0.0851(17) Uani 1 1 d . . .
C234 C 0.0820(5) 0.2265(3) 0.4929(3) 0.0904(19) Uani 1 1 d . . .
H234 H 0.0669 0.1988 0.4653 0.109 Uiso 1 1 calc R . .
C235 C 0.0276(4) 0.2709(2) 0.4918(2) 0.0736(15) Uani 1 1 d . . .
C236 C -0.0511(4) 0.2755(3) 0.4499(2) 0.0890(19) Uani 1 1 d . . .
H236 H -0.0670 0.2478 0.4223 0.107 Uiso 1 1 calc R . .
C237 C -0.1039(5) 0.3191(4) 0.4488(3) 0.103(2) Uani 1 1 d . . .
H237 H -0.1550 0.3223 0.4198 0.124 Uiso 1 1 calc R . .
C238 C -0.0829(5) 0.3581(3) 0.4898(4) 0.098(2) Uani 1 1 d . . .
H238 H -0.1212 0.3876 0.4891 0.117 Uiso 1 1 calc R . .
C239 C -0.0082(4) 0.3565(2) 0.5324(2) 0.0807(16) Uani 1 1 d . . .
H239 H 0.0046 0.3846 0.5597 0.097 Uiso 1 1 calc R . .
C240 C 0.0496(3) 0.3114(2) 0.5343(2) 0.0647(13) 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
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'
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
F3 P1 F6 88.1(4) . .
F3 P1 F5 92.8(4) . .
F6 P1 F5 178.8(4) . .
F3 P1 F2 91.8(4) . .
F6 P1 F2 89.3(3) . .
F5 P1 F2 91.6(3) . .
F3 P1 F4 179.1(4) . .
F6 P1 F4 92.1(5) . .
F5 P1 F4 87.0(5) . .
F2 P1 F4 89.1(4) . .
F3 P1 F1 89.3(3) . .
F6 P1 F1 91.1(3) . .
F5 P1 F1 88.1(3) . .
F2 P1 F1 178.8(4) . .
F4 P1 F1 89.7(3) . .
F9 P2 F9 180.0(6) 3_565 .
F9 P2 F7 90.9(4) 3_565 .
F9 P2 F7 89.1(4) . .
F9 P2 F7 89.1(4) 3_565 3_565
F9 P2 F7 90.9(4) . 3_565
F7 P2 F7 180.0(7) . 3_565
F9 P2 F8 92.1(4) 3_565 .
F9 P2 F8 87.9(4) . .
F7 P2 F8 89.6(5) . .
F7 P2 F8 90.4(5) 3_565 .
F9 P2 F8 87.9(4) 3_565 3_565
F9 P2 F8 92.1(4) . 3_565
F7 P2 F8 90.4(5) . 3_565
F7 P2 F8 89.6(5) 3_565 3_565
F8 P2 F8 180.000(2) . 3_565
C06 C01 C02 118.1(6) . .
C06 C01 C14 114.3(5) . .
C02 C01 C14 127.5(6) . .
C03 C02 C01 120.5(7) . .
C03 C02 H02 119.8 . .
C01 C02 H02 119.8 . .
C04 C03 C02 121.6(7) . .
C04 C03 H03 119.2 . .
C02 C03 H03 119.2 . .
C03 C04 C05 118.7(7) . .
C03 C04 H04 120.6 . .
C05 C04 H04 120.6 . .
C06 C05 C04 120.3(7) . .
C06 C05 H05 119.9 . .
C04 C05 H05 119.9 . .
C05 C06 C01 120.7(6) . .
C05 C06 C07 127.8(6) . .
C01 C06 C07 111.2(5) . .
C06 C07 C08 106.0(5) . .
C06 C07 C16 106.1(5) . .
C08 C07 C16 106.4(5) . .
C06 C07 H07 112.6 . .
C08 C07 H07 112.6 . .
C16 C07 H07 112.6 . .
C13 C08 C09 118.4(7) . .
C13 C08 C07 114.5(6) . .
C09 C08 C07 127.2(7) . .
C10 C09 C08 117.9(9) . .
C10 C09 H09 121.1 . .
C08 C09 H09 121.1 . .
C11 C10 C09 124.7(11) . .
C11 C10 H10 117.6 . .
C09 C10 H10 117.6 . .
C10 C11 C12 117.1(12) . .
C10 C11 H11 121.5 . .
C12 C11 H11 121.5 . .
C11 C12 C13 119.9(10) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C08 C13 C12 122.0(7) . .
C08 C13 C14 112.3(6) . .
C12 C13 C14 125.7(7) . .
C01 C14 C13 105.8(4) . .
C01 C14 C15 105.0(4) . .
C13 C14 C15 105.1(5) . .
C01 C14 H14 113.4 . .
C13 C14 H14 113.4 . .
C15 C14 H14 113.4 . .
C16 C15 C20 121.1(5) . .
C16 C15 C14 114.1(4) . .
C20 C15 C14 124.7(5) . .
C15 C16 C17 120.8(5) . .
C15 C16 C07 111.4(5) . .
C17 C16 C07 127.5(6) . .
C16 C17 O3 121.4(6) . .
C16 C17 C18 118.6(5) . .
O3 C17 C18 119.9(5) . .
C19 C18 C17 121.0(5) . .
C19 C18 C28 112.9(5) . .
C17 C18 C28 126.0(5) . .
C18 C19 C20 121.1(5) . .
C18 C19 C21 114.4(4) . .
C20 C19 C21 124.4(5) . .
O1 C20 C19 121.1(5) . .
O1 C20 C15 121.0(5) . .
C19 C20 C15 117.3(5) . .
C22 C21 C30 106.1(4) . .
C22 C21 C19 103.5(4) . .
C30 C21 C19 106.5(5) . .
C22 C21 H21 113.3 . .
C30 C21 H21 113.3 . .
C19 C21 H21 113.3 . .
C23 C22 C27 120.7(7) . .
C23 C22 C21 125.6(7) . .
C27 C22 C21 113.7(7) . .
C22 C23 C24 117.2(11) . .
C22 C23 H23 121.4 . .
C24 C23 H23 121.4 . .
C23 C24 C25 122.0(12) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C24 C25 C26 121.0(9) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C27 C26 C25 114.1(11) . .
C27 C26 H26 122.9 . .
C25 C26 H26 122.9 . .
C26 C27 C22 124.8(10) . .
C26 C27 C28 123.5(9) . .
C22 C27 C28 111.6(5) . .
C29 C28 C18 105.7(5) . .
C29 C28 C27 106.1(5) . .
C18 C28 C27 105.3(5) . .
C29 C28 H28 113.0 . .
C18 C28 H28 113.0 . .
C27 C28 H28 113.0 . .
C34 C29 C30 119.3(5) . .
C34 C29 C28 127.1(5) . .
C30 C29 C28 113.6(5) . .
C31 C30 C29 121.5(5) . .
C31 C30 C21 125.8(5) . .
C29 C30 C21 112.5(5) . .
C30 C31 C32 119.6(5) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C31 C32 O5 124.1(5) . .
C31 C32 C33 120.7(5) . .
O5 C32 C33 115.2(5) . .
O12 C33 C34 127.1(5) . .
O12 C33 C32 114.6(5) . .
C34 C33 C32 118.3(6) . .
C29 C34 C33 120.5(5) . .
C29 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C20 O1 C35 114.2(5) . .
O1 C35 C36 99.3(10) . .
O1 C35 H35A 111.9 . .
C36 C35 H35A 111.9 . .
O1 C35 H35B 111.9 . .
C36 C35 H35B 111.9 . .
H35A C35 H35B 109.6 . .
C35 C36 O2 105(2) . .
C35 C36 H36A 110.7 . .
O2 C36 H36A 110.7 . .
C35 C36 H36B 110.7 . .
O2 C36 H36B 110.7 . .
H36A C36 H36B 108.8 . .
C17 O3 C38B 131.4(10) . .
C17 O3 C38A 112.8(12) . .
C38B O3 C38A 36.9(9) . .
O3 C38A C39A 127.7(16) . .
O4A C39A C38A 109(2) . .
O3 C38B C39B 90.1(11) . .
C32 O5 C41 116.4(5) . .
O5 C41 C42B 101.0(8) . .
O5 C41 C42A 112.4(8) . .
C42B C41 C42A 32.1(9) . .
O5 C41 H41A 109.1 . .
C42B C41 H41A 139.6 . .
C42A C41 H41A 109.1 . .
O5 C41 H41B 109.1 . .
C42B C41 H41B 86.2 . .
C42A C41 H41B 109.1 . .
H41A C41 H41B 107.9 . .
O5 C41 H41C 111.6 . .
C42B C41 H41C 111.6 . .
C42A C41 H41C 79.6 . .
H41A C41 H41C 31.8 . .
H41B C41 H41C 130.7 . .
O5 C41 H41D 111.6 . .
C42B C41 H41D 111.6 . .
C42A C41 H41D 127.2 . .
H41A C41 H41D 82.0 . .
H41B C41 H41D 27.1 . .
H41C C41 H41D 109.4 . .
O6A C42A C41 108.0(13) . .
O6A C42A H42A 110.1 . .
C41 C42A H42A 110.1 . .
O6A C42A H42B 110.1 . .
C41 C42A H42B 110.1 . .
H42A C42A H42B 108.4 . .
C42A O6A C43A 105(3) . .
C44A C43A O6A 108(3) . .
C44A C43A H43A 110.2 . .
O6A C43A H43A 110.2 . .
C44A C43A H43B 110.2 . .
O6A C43A H43B 110.2 . .
H43A C43A H43B 108.5 . .
O7 C44A C43A 118(4) . .
O7 C44A C45 40(2) . .
C43A C44A C45 158(3) . .
O7 C44A H44A 107.7 . .
C43A C44A H44A 107.7 . .
C45 C44A H44A 87.1 . .
O7 C44A H44B 107.7 . .
C43A C44A H44B 107.7 . .
C45 C44A H44B 82.3 . .
H44A C44A H44B 107.1 . .
O6B C42B C41 112.7(14) . .
O6B C42B H42C 109.1 . .
C41 C42B H42C 109.1 . .
O6B C42B H42D 109.1 . .
C41 C42B H42D 109.1 . .
H42C C42B H42D 107.8 . .
C42B O6B C43B 136(3) . .
O6B C43B C44B 126(3) . .
O6B C43B H43C 105.7 . .
C44B C43B H43C 105.7 . .
O6B C43B H43D 105.7 . .
C44B C43B H43D 105.7 . .
H43C C43B H43D 106.1 . .
C43B C44B O7 120.2(17) . .
C43B C44B H44C 107.3 . .
O7 C44B H44C 107.3 . .
C43B C44B H44D 107.3 . .
O7 C44B H44D 107.3 . .
H44C C44B H44D 106.9 . .
C44A O7 C45 110(3) . .
C44A O7 C44B 5(2) . .
C45 O7 C44B 114.1(18) . .
O7 C45 C46 107.5(10) . .
O7 C45 C44A 29.9(13) . .
C46 C45 C44A 137.1(17) . .
O7 C45 H45A 110.2 . .
C46 C45 H45A 110.2 . .
C44A C45 H45A 96.6 . .
O7 C45 H45B 110.2 . .
C46 C45 H45B 110.2 . .
C44A C45 H45B 91.1 . .
H45A C45 H45B 108.5 . .
O8 C46 C45 106.3(12) . .
O8 C46 H46A 110.5 . .
C45 C46 H46A 110.5 . .
O8 C46 H46B 110.5 . .
C45 C46 H46B 110.5 . .
H46A C46 H46B 108.7 . .
C47 O8 C46 114.8(13) . .
O8 C47 C52 116.9(13) . .
O8 C47 C48 123.4(16) . .
C52 C47 C48 119.7(17) . .
C49 C48 C47 109.3(18) . .
C49 C48 H48 125.3 . .
C47 C48 H48 125.3 . .
C50 C49 C48 135(3) . .
C50 C49 H49 112.3 . .
C48 C49 H49 112.3 . .
C49 C50 C51 113(3) . .
C49 C50 H50 123.5 . .
C51 C50 H50 123.5 . .
C52 C51 C50 122.1(16) . .
C52 C51 H51 118.9 . .
C50 C51 H51 118.9 . .
C51 C52 O9 127.2(11) . .
C51 C52 C47 119.5(13) . .
O9 C52 C47 113.0(12) . .
C52 O9 C53 112.3(8) . .
O9 C53 C54 107.5(8) . .
O9 C53 H53A 110.2 . .
C54 C53 H53A 110.2 . .
O9 C53 H53B 110.2 . .
C54 C53 H53B 110.2 . .
H53A C53 H53B 108.5 . .
O10 C54 C53 108.7(7) . .
O10 C54 H54A 109.9 . .
C53 C54 H54A 109.9 . .
O10 C54 H54B 109.9 . .
C53 C54 H54B 109.9 . .
H54A C54 H54B 108.3 . .
C55 O10 C54 108.9(8) . .
O10 C55 C56 116.3(9) . .
O10 C55 H55A 108.2 . .
C56 C55 H55A 108.2 . .
O10 C55 H55B 108.2 . .
C56 C55 H55B 108.2 . .
H55A C55 H55B 107.4 . .
O11B C56 O11A 53.9(7) . .
O11B C56 C55 120.1(12) . .
O11A C56 C55 121.8(10) . .
O11B C56 H56A 55.3 . .
O11A C56 H56A 106.9 . .
C55 C56 H56A 106.9 . .
O11B C56 H56B 132.6 . .
O11A C56 H56B 106.9 . .
C55 C56 H56B 106.9 . .
H56A C56 H56B 106.7 . .
O11B C56 H56C 107.3 . .
O11A C56 H56C 130.5 . .
C55 C56 H56C 107.3 . .
H56A C56 H56C 60.3 . .
H56B C56 H56C 48.1 . .
O11B C56 H56D 107.3 . .
O11A C56 H56D 54.9 . .
C55 C56 H56D 107.3 . .
H56A C56 H56D 145.8 . .
H56B C56 H56D 60.9 . .
H56C C56 H56D 106.9 . .
C56 O11A C57 114.3(9) . .
C56 O11B C57 109.9(10) . .
O11A C57 C58 94.3(7) . .
O11A C57 O11B 49.7(6) . .
C58 C57 O11B 124.5(7) . .
O11A C57 H57A 112.9 . .
C58 C57 H57A 112.9 . .
O11B C57 H57A 119.5 . .
O11A C57 H57B 112.9 . .
C58 C57 H57B 112.9 . .
O11B C57 H57B 64.9 . .
H57A C57 H57B 110.3 . .
O11A C57 H57C 155.3 . .
C58 C57 H57C 106.2 . .
O11B C57 H57C 106.2 . .
H57A C57 H57C 71.9 . .
H57B C57 H57C 46.6 . .
O11A C57 H57D 80.0 . .
C58 C57 H57D 106.2 . .
O11B C57 H57D 106.2 . .
H57A C57 H57D 34.6 . .
H57B C57 H57D 137.2 . .
H57C C57 H57D 106.4 . .
O12 C58 C57 104.5(6) . .
O12 C58 H58A 110.8 . .
C57 C58 H58A 110.8 . .
O12 C58 H58B 110.8 . .
C57 C58 H58B 110.8 . .
H58A C58 H58B 108.9 . .
C33 O12 C58 115.9(5) . .
C224 N1 C223 118.6(5) . .
C224 N1 C226 117.5(5) . .
C223 N1 C226 123.7(5) . .
C216 N2 C220 120.5(5) . .
C216 N2 C215 120.3(5) . .
C220 N2 C215 119.1(5) . .
C206 C201 C202 119.2(13) . .
C206 C201 C214 121.1(13) . .
C202 C201 C214 119.6(9) . .
C201 C202 C203 124.3(14) . .
C201 C202 H202 117.8 . .
C203 C202 H202 117.8 . .
C204 C203 C202 110.2(14) . .
C204 C203 H203 124.9 . .
C202 C203 H203 124.9 . .
C205 C204 C203 132.9(17) . .
C205 C204 H204 113.5 . .
C203 C204 H204 113.5 . .
C204 C205 C206 111.4(14) . .
C204 C205 H205 124.3 . .
C206 C205 H205 124.3 . .
C207 C206 C201 118.4(13) . .
C207 C206 C205 119.7(12) . .
C201 C206 C205 121.9(15) . .
C208 C207 C206 131.4(11) . .
C208 C207 H207 114.3 . .
C206 C207 H207 114.3 . .
C209 C208 C207 131.9(11) . .
C209 C208 C213 119.4(10) . .
C207 C208 C213 108.7(10) . .
C208 C209 C210 125.7(10) . .
C208 C209 H209 117.2 . .
C210 C209 H209 117.2 . .
C211 C210 C209 121.0(10) . .
C211 C210 H210 119.5 . .
C209 C210 H210 119.5 . .
C210 C211 C212 117.2(11) . .
C210 C211 H211 121.4 . .
C212 C211 H211 121.4 . .
C213 C212 C211 118.4(9) . .
C213 C212 H212 120.8 . .
C211 C212 H212 120.8 . .
C212 C213 C214 117.3(8) . .
C212 C213 C208 118.1(10) . .
C214 C213 C208 124.5(9) . .
C213 C214 C201 115.8(8) . .
C213 C214 C215 125.9(8) . .
C201 C214 C215 118.2(9) . .
C214 C215 N2 114.6(5) . .
C214 C215 H21A 124(2) . .
N2 C215 H21A 104(3) . .
C214 C215 H21B 102(3) . .
N2 C215 H21B 103(4) . .
H21A C215 H21B 106.9(14) . .
N2 C216 C217 122.0(5) . .
N2 C216 H216 119.0 . .
C217 C216 H216 119.0 . .
C218 C217 C216 119.7(5) . .
C218 C217 H217 120.1 . .
C216 C217 H217 120.1 . .
C217 C218 C219 115.2(5) . .
C217 C218 C221 123.1(5) . .
C219 C218 C221 121.7(4) . .
C220 C219 C218 122.0(6) . .
C220 C219 H219 119.0 . .
C218 C219 H219 119.0 . .
C219 C220 N2 120.5(6) . .
C219 C220 H220 119.7 . .
N2 C220 H220 119.7 . .
C222 C221 C225 118.1(5) . .
C222 C221 C218 122.5(5) . .
C225 C221 C218 119.4(5) . .
C221 C222 C223 120.9(5) . .
C221 C222 H222 119.5 . .
C223 C222 H222 119.5 . .
C222 C223 N1 121.2(5) . .
C222 C223 H223 119.4 . .
N1 C223 H223 119.4 . .
N1 C224 C225 120.2(5) . .
N1 C224 H224 119.9 . .
C225 C224 H224 119.9 . .
C221 C225 C224 121.0(5) . .
C221 C225 H225 119.5 . .
C224 C225 H225 119.5 . .
C227 C226 N1 113.3(4) . .
C227 C226 H22A 108.9 . .
N1 C226 H22A 108.9 . .
C227 C226 H22B 108.9 . .
N1 C226 H22B 108.9 . .
H22A C226 H22B 107.7 . .
C240 C227 C228 119.9(5) . .
C240 C227 C226 121.6(5) . .
C228 C227 C226 118.5(5) . .
C233 C228 C227 118.4(6) . .
C233 C228 C229 116.0(7) . .
C227 C228 C229 125.6(7) . .
C230 C229 C228 124.2(10) . .
C230 C229 H229 117.9 . .
C228 C229 H229 117.9 . .
C229 C230 C231 121.8(10) . .
C229 C230 H230 119.1 . .
C231 C230 H230 119.1 . .
C230 C231 C232 119.0(10) . .
C230 C231 H231 120.5 . .
C232 C231 H231 120.5 . .
C231 C232 C233 119.5(10) . .
C231 C232 H232 120.3 . .
C233 C232 H232 120.3 . .
C234 C233 C228 121.3(6) . .
C234 C233 C232 119.3(7) . .
C228 C233 C232 119.4(8) . .
C235 C234 C233 120.4(6) . .
C235 C234 H234 119.8 . .
C233 C234 H234 119.8 . .
C234 C235 C240 119.3(6) . .
C234 C235 C236 121.3(6) . .
C240 C235 C236 119.4(5) . .
C237 C236 C235 121.1(6) . .
C237 C236 H236 119.4 . .
C235 C236 H236 119.4 . .
C236 C237 C238 119.5(7) . .
C236 C237 H237 120.2 . .
C238 C237 H237 120.2 . .
C237 C238 C239 123.1(6) . .
C237 C238 H238 118.5 . .
C239 C238 H238 118.5 . .
C238 C239 C240 118.8(6) . .
C238 C239 H239 120.6 . .
C240 C239 H239 120.6 . .
C227 C240 C235 120.7(5) . .
C227 C240 C239 121.3(5) . .
C235 C240 C239 118.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F3 1.549(6) .
P1 F6 1.560(6) .
P1 F5 1.564(5) .
P1 F2 1.566(5) .
P1 F4 1.567(7) .
P1 F1 1.580(5) .
P2 F9 1.531(6) 3_565
P2 F9 1.531(6) .
P2 F7 1.554(6) .
P2 F7 1.554(6) 3_565
P2 F8 1.591(8) .
P2 F8 1.591(8) 3_565
C01 C06 1.387(9) .
C01 C02 1.391(8) .
C01 C14 1.517(8) .
C02 C03 1.355(9) .
C02 H02 0.9500 .
C03 C04 1.353(11) .
C03 H03 0.9500 .
C04 C05 1.398(10) .
C04 H04 0.9500 .
C05 C06 1.359(9) .
C05 H05 0.9500 .
C06 C07 1.503(9) .
C07 C08 1.529(10) .
C07 C16 1.542(9) .
C07 H07 1.0000 .
C08 C13 1.344(9) .
C08 C09 1.427(11) .
C09 C10 1.391(16) .
C09 H09 0.9500 .
C10 C11 1.344(17) .
C10 H10 0.9500 .
C11 C12 1.397(14) .
C11 H11 0.9500 .
C12 C13 1.417(10) .
C12 H12 0.9500 .
C13 C14 1.524(9) .
C14 C15 1.542(7) .
C14 H14 1.0000 .
C15 C16 1.361(8) .
C15 C20 1.411(8) .
C16 C17 1.382(8) .
C17 O3 1.385(7) .
C17 C18 1.395(9) .
C18 C19 1.359(8) .
C18 C28 1.545(8) .
C19 C20 1.397(7) .
C19 C21 1.540(7) .
C20 O1 1.375(6) .
C21 C22 1.514(9) .
C21 C30 1.533(7) .
C21 H21 1.0000 .
C22 C23 1.362(11) .
C22 C27 1.416(10) .
C23 C24 1.399(14) .
C23 H23 0.9500 .
C24 C25 1.410(19) .
C24 H24 0.9500 .
C25 C26 1.438(18) .
C25 H25 0.9500 .
C26 C27 1.367(11) .
C26 H26 0.9500 .
C27 C28 1.557(11) .
C28 C29 1.497(8) .
C28 H28 1.0000 .
C29 C34 1.361(8) .
C29 C30 1.412(7) .
C30 C31 1.343(7) .
C31 C32 1.368(8) .
C31 H31 0.9500 .
C32 O5 1.380(6) .
C32 C33 1.423(8) .
C33 O12 1.366(7) .
C33 C34 1.390(9) .
C34 H34 0.9500 .
O1 C35 1.425(7) .
C35 C36 1.552(10) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 O2 1.69(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
O3 C38B 1.4299(11) .
O3 C38A 1.4300(11) .
C38A C39A 1.528(10) .
C39A O4A 1.29(3) .
C38B C39B 1.532(10) .
O5 C41 1.443(7) .
C41 C42B 1.550(15) .
C41 C42A 1.551(15) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 H41C 0.9900 .
C41 H41D 0.9900 .
C42A O6A 1.424(17) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
O6A C43A 1.460(17) .
C43A C44A 1.46(2) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C44A O7 1.08(5) .
C44A C45 2.04(6) .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
C42B O6B 1.400(17) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
O6B C43B 1.413(17) .
C43B C44B 1.5688 .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C44B O7 1.63(4) .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
O7 C45 1.391(15) .
C45 C46 1.471(16) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O8 1.412(11) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
O8 C47 1.357(15) .
C47 C52 1.403(16) .
C47 C48 1.49(2) .
C48 C49 1.42(4) .
C48 H48 0.9500 .
C49 C50 1.18(3) .
C49 H49 0.9500 .
C50 C51 1.48(2) .
C50 H50 0.9500 .
C51 C52 1.343(18) .
C51 H51 0.9500 .
C52 O9 1.377(11) .
O9 C53 1.388(9) .
C53 C54 1.519(11) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 O10 1.419(9) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
O10 C55 1.384(10) .
C55 C56 1.466(12) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 O11B 1.356(12) .
C56 O11A 1.370(12) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C56 H56C 0.9900 .
C56 H56D 0.9900 .
O11A C57 1.424(11) .
O11B C57 1.511(12) .
C57 C58 1.508(10) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 H57C 0.9900 .
C57 H57D 0.9900 .
C58 O12 1.436(7) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
N1 C224 1.355(8) .
N1 C223 1.361(7) .
N1 C226 1.507(7) .
N2 C216 1.292(7) .
N2 C220 1.334(8) .
N2 C215 1.504(7) .
C201 C206 1.365(13) .
C201 C202 1.418(15) .
C201 C214 1.465(14) .
C202 C203 1.454(16) .
C202 H202 0.9500 .
C203 C204 1.412(17) .
C203 H203 0.9500 .
C204 C205 1.361(17) .
C204 H204 0.9500 .
C205 C206 1.526(15) .
C205 H205 0.9500 .
C206 C207 1.357(16) .
C207 C208 1.345(13) .
C207 H207 0.9500 .
C208 C209 1.233(12) .
C208 C213 1.549(13) .
C209 C210 1.399(14) .
C209 H209 0.9500 .
C210 C211 1.358(12) .
C210 H210 0.9500 .
C211 C212 1.554(15) .
C211 H211 0.9500 .
C212 C213 1.353(12) .
C212 H212 0.9500 .
C213 C214 1.385(12) .
C214 C215 1.488(9) .
C215 H21A 0.991(10) .
C215 H21B 0.991(10) .
C216 C217 1.380(8) .
C216 H216 0.9500 .
C217 C218 1.378(7) .
C217 H217 0.9500 .
C218 C219 1.409(8) .
C218 C221 1.495(7) .
C219 C220 1.327(8) .
C219 H219 0.9500 .
C220 H220 0.9500 .
C221 C222 1.354(7) .
C221 C225 1.371(8) .
C222 C223 1.360(7) .
C222 H222 0.9500 .
C223 H223 0.9500 .
C224 C225 1.375(9) .
C224 H224 0.9500 .
C225 H225 0.9500 .
C226 C227 1.478(8) .
C226 H22A 0.9900 .
C226 H22B 0.9900 .
C227 C240 1.410(8) .
C227 C228 1.426(9) .
C228 C233 1.418(9) .
C228 C229 1.435(10) .
C229 C230 1.309(13) .
C229 H229 0.9500 .
C230 C231 1.368(17) .
C230 H230 0.9500 .
C231 C232 1.427(16) .
C231 H231 0.9500 .
C232 C233 1.439(11) .
C232 H232 0.9500 .
C233 C234 1.404(10) .
C234 C235 1.397(9) .
C234 H234 0.9500 .
C235 C240 1.423(8) .
C235 C236 1.429(9) .
C236 C237 1.364(10) .
C236 H236 0.9500 .
C237 C238 1.371(11) .
C237 H237 0.9500 .
C238 C239 1.387(10) .
C238 H238 0.9500 .
C239 C240 1.441(8) .
C239 H239 0.9500 .
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
_platon_squeeze_void_content
1 0.000 0.000 0.500 810 333 ' '
2 0.500 0.500 1.000 810 333 ' '
