#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:56:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180203 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/97/7109717.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_7109717
loop_
_publ_author_name
'Xiaodong Chi'
'Min Xue'
'Yingjie Ma'
'Xuzhou Yan'
'Feihe Huang'
_publ_section_title
;
 A pillar[6]arene with mono(ethylene oxide) substituents: synthesis and
 complexation with diquat
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              8175
_journal_paper_doi               10.1039/c3cc43940b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C94 H126 F12 N4 O24 P2'
_chemical_formula_sum            'C94 H126 F12 N4 O24 P2'
_chemical_formula_weight         1985.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 100.616(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.5938(13)
_cell_length_b                   13.3342(3)
_cell_length_c                   38.3519(8)
_cell_measurement_reflns_used    10160
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      67.3254
_cell_measurement_theta_min      3.5009
_cell_volume                     19901.4(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            35832
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7930
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8384
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         16879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0730
_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)+(0.1369P)²+30.3649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2282
_reflns_number_gt                13166
_reflns_number_total             16879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43940b.txt
_cod_data_source_block           global
_cod_original_cell_volume        19901.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7109717
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.62600(3) 0.52042(9) 0.38704(2) 0.0596(3) Uani 1 1 d . . .
P2 P 0.5000 0.78608(15) 0.2500 0.0727(4) Uani 1 2 d S . .
P3 P 0.28841(12) 0.7997(3) 0.49937(9) 0.1146(13) Uani 0.50 1 d P . .
F1 F 0.61099(11) 0.4505(3) 0.41325(8) 0.1298(15) Uani 1 1 d . . .
F2 F 0.59146(8) 0.5743(3) 0.37674(13) 0.1386(16) Uani 1 1 d . . .
F3 F 0.64336(9) 0.5842(4) 0.36100(8) 0.1296(16) Uani 1 1 d . . .
F4 F 0.66212(10) 0.4654(3) 0.39762(13) 0.1389(16) Uani 1 1 d . . .
F5 F 0.63877(8) 0.5971(2) 0.41784(7) 0.0875(8) Uani 1 1 d . . .
F6 F 0.61457(9) 0.4426(3) 0.35630(8) 0.1077(11) Uani 1 1 d . . .
F7 F 0.53924(10) 0.7847(5) 0.26498(10) 0.157(2) Uani 1 1 d . . .
F8 F 0.49578(14) 0.8650(3) 0.27917(12) 0.1476(17) Uani 1 1 d . . .
F9 F 0.50583(11) 0.7046(3) 0.22211(8) 0.1150(12) Uani 1 1 d . . .
F10 F 0.2678(3) 0.8813(6) 0.4751(2) 0.149(4) Uani 0.50 1 d P . .
F11 F 0.2779(3) 0.7174(6) 0.4690(2) 0.154(4) Uani 0.50 1 d P . .
F12 F 0.3100(3) 0.7234(7) 0.5254(3) 0.186(6) Uani 0.50 1 d P . .
F13 F 0.29990(17) 0.8854(6) 0.52889(17) 0.107(2) Uani 0.50 1 d P . .
F14 F 0.3236(2) 0.8128(9) 0.4850(2) 0.155(4) Uani 0.50 1 d P . .
F15 F 0.2558(3) 0.7794(9) 0.5162(3) 0.154(4) Uani 0.50 1 d P . .
O1 O 0.40769(5) 1.16351(17) 0.32708(5) 0.0386(5) Uani 1 1 d . B .
O2 O 0.44801(8) 1.1114(3) 0.27523(7) 0.0791(10) Uani 1 1 d . . .
O3 O 0.35638(5) 1.11224(18) 0.45052(5) 0.0422(5) Uani 1 1 d . . .
O4 O 0.32441(8) 1.1882(3) 0.50550(7) 0.0738(9) Uani 1 1 d . . .
O5 O 0.47845(5) 1.01378(15) 0.43783(5) 0.0333(4) Uani 1 1 d . . .
O6 O 0.50345(6) 1.00659(18) 0.36995(5) 0.0434(5) Uani 1 1 d . . .
O7 O 0.41108(6) 0.84939(17) 0.53832(6) 0.0455(5) Uani 1 1 d . . .
O8 O 0.39848(10) 0.8697(3) 0.61091(8) 0.0814(9) Uani 1 1 d . . .
O9 O 0.50453(5) 0.65080(15) 0.47623(5) 0.0352(4) Uani 1 1 d . . .
O10 O 0.55757(5) 0.74987(17) 0.44782(6) 0.0427(5) Uani 1 1 d . . .
O11 O 0.37482(5) 0.49323(16) 0.47311(5) 0.0363(5) Uani 1 1 d . . .
O12 O 0.30196(6) 0.4807(3) 0.46752(7) 0.0661(8) Uani 1 1 d . . .
O13 O 0.44281(5) 0.43954(19) 0.37130(5) 0.0433(5) Uani 1 1 d . . .
O14 O 0.50644(6) 0.3613(2) 0.35777(9) 0.0732(9) Uani 1 1 d . . .
O15 O 0.30155(5) 0.39684(17) 0.35118(5) 0.0386(5) Uani 1 1 d . . .
O16 O 0.24365(6) 0.5009(2) 0.37062(7) 0.0574(7) Uani 1 1 d . . .
O17 O 0.37096(5) 0.52838(16) 0.25301(6) 0.0412(5) Uani 1 1 d . A .
O18 O 0.44240(16) 0.4963(6) 0.25537(16) 0.0721(15) Uani 0.591(4) 1 d P A 2
O19 O 0.24794(5) 0.70035(14) 0.26998(5) 0.0359(5) Uani 1 1 d . . .
O20 O 0.20177(6) 0.78715(19) 0.31246(7) 0.0550(6) Uani 1 1 d . . .
O21 O 0.35330(5) 0.89456(16) 0.23383(6) 0.0409(5) Uani 1 1 d . . .
O22 O 0.36473(10) 0.9058(4) 0.16335(8) 0.1025(14) Uani 1 1 d . . .
O23 O 0.27583(6) 1.06597(18) 0.32383(6) 0.0480(6) Uani 1 1 d . . .
O24 O 0.24498(7) 1.0868(3) 0.38397(7) 0.0808(10) Uani 1 1 d . . .
N1 N 0.37089(7) 0.7342(2) 0.40359(7) 0.0453(6) Uani 1 1 d . . .
N2 N 0.40522(7) 0.8590(2) 0.36247(8) 0.0455(6) Uani 1 1 d . . .
N3 N 0.46880(12) 0.7213(3) 0.38004(12) 0.0801(11) Uani 1 1 d . . .
N4 N 0.31398(13) 0.8936(3) 0.38791(18) 0.1071(18) Uani 1 1 d . . .
C1 C 0.36023(7) 1.14573(19) 0.35547(7) 0.0278(5) Uani 1 1 d . . .
C2 C 0.39568(7) 1.1525(2) 0.35846(7) 0.0294(6) Uani 1 1 d . . .
C3 C 0.41726(7) 1.1482(2) 0.39164(7) 0.0296(6) Uani 1 1 d . . .
H3 H 0.4414 1.1547 0.3933 0.036 Uiso 1 1 calc R . .
C4 C 0.40373(7) 1.1346(2) 0.42231(7) 0.0290(6) Uani 1 1 d . . .
C5 C 0.36821(7) 1.1258(2) 0.41921(7) 0.0312(6) Uani 1 1 d . . .
C6 C 0.34680(7) 1.1311(2) 0.38613(7) 0.0297(6) Uani 1 1 d . . .
H6 H 0.3227 1.1246 0.3845 0.036 Uiso 1 1 calc R . .
C7 C 0.44281(8) 1.1915(2) 0.32915(8) 0.0378(7) Uani 1 1 d . . .
H7A H 0.4582 1.1380 0.3408 0.045 Uiso 1 1 calc R B .
H7B H 0.4478 1.2540 0.3431 0.045 Uiso 1 1 calc R . .
C8 C 0.44836(10) 1.2071(3) 0.29196(9) 0.0560(10) Uani 1 1 d . B .
H8A H 0.4299 1.2501 0.2788 0.067 Uiso 1 1 calc R . .
H8B H 0.4707 1.2407 0.2922 0.067 Uiso 1 1 calc R . .
C9 C 0.4560(3) 1.0997(9) 0.2421(2) 0.070(2) Uani 0.585(11) 1 d P B 1
H9A H 0.4368 1.1228 0.2241 0.105 Uiso 0.585(11) 1 calc PR B 1
H9B H 0.4605 1.0287 0.2381 0.105 Uiso 0.585(11) 1 calc PR B 1
H9C H 0.4766 1.1391 0.2405 0.105 Uiso 0.585(11) 1 calc PR B 1
C10 C 0.32042(9) 1.1152(3) 0.44906(9) 0.0510(9) Uani 1 1 d . . .
H10A H 0.3091 1.0607 0.4336 0.061 Uiso 1 1 calc R . .
H10B H 0.3110 1.1801 0.4391 0.061 Uiso 1 1 calc R . .
C11 C 0.31367(10) 1.1024(3) 0.48595(9) 0.0541(9) Uani 1 1 d . . .
H11A H 0.2888 1.0914 0.4852 0.065 Uiso 1 1 calc R . .
H11B H 0.3263 1.0432 0.4972 0.065 Uiso 1 1 calc R . .
C12 C 0.31788(14) 1.1844(5) 0.54006(12) 0.0912(18) Uani 1 1 d . . .
H12A H 0.2930 1.1822 0.5393 0.137 Uiso 1 1 calc R . .
H12B H 0.3275 1.2441 0.5531 0.137 Uiso 1 1 calc R . .
H12C H 0.3285 1.1241 0.5520 0.137 Uiso 1 1 calc R . .
C13 C 0.42717(7) 1.1318(2) 0.45819(7) 0.0309(6) Uani 1 1 d . . .
H13A H 0.4162 1.1700 0.4753 0.037 Uiso 1 1 calc R . .
H13B H 0.4489 1.1661 0.4563 0.037 Uiso 1 1 calc R . .
C14 C 0.43553(7) 1.0267(2) 0.47295(7) 0.0286(6) Uani 1 1 d . . .
C15 C 0.46278(7) 0.9724(2) 0.46377(7) 0.0288(6) Uani 1 1 d . . .
C16 C 0.47266(7) 0.8804(2) 0.47970(7) 0.0291(6) Uani 1 1 d . . .
H16 H 0.4916 0.8451 0.4736 0.035 Uiso 1 1 calc R . .
C17 C 0.45482(7) 0.8398(2) 0.50476(7) 0.0287(6) Uani 1 1 d . . .
C18 C 0.42696(7) 0.8923(2) 0.51311(7) 0.0319(6) Uani 1 1 d . . .
C19 C 0.41753(8) 0.9849(2) 0.49716(7) 0.0323(6) Uani 1 1 d . . .
H19 H 0.3984 1.0198 0.5030 0.039 Uiso 1 1 calc R . .
C20 C 0.50901(7) 0.9661(2) 0.43149(8) 0.0362(6) Uani 1 1 d . . .
H20A H 0.5038 0.8968 0.4229 0.043 Uiso 1 1 calc R . .
H20B H 0.5262 0.9628 0.4538 0.043 Uiso 1 1 calc R . .
C21 C 0.52316(8) 1.0250(3) 0.40426(8) 0.0431(7) Uani 1 1 d . . .
H21A H 0.5226 1.0975 0.4098 0.052 Uiso 1 1 calc R . .
H21B H 0.5474 1.0057 0.4047 0.052 Uiso 1 1 calc R . .
C22 C 0.51988(10) 1.0457(3) 0.34288(9) 0.0554(9) Uani 1 1 d . . .
H22A H 0.5064 1.0284 0.3196 0.083 Uiso 1 1 calc R . .
H22B H 0.5429 1.0168 0.3452 0.083 Uiso 1 1 calc R . .
H22C H 0.5216 1.1188 0.3452 0.083 Uiso 1 1 calc R . .
C23 C 0.38357(11) 0.9027(3) 0.54902(11) 0.0607(10) Uani 1 1 d . . .
H23A H 0.3637 0.9056 0.5292 0.073 Uiso 1 1 calc R . .
H23B H 0.3908 0.9721 0.5558 0.073 Uiso 1 1 calc R . .
C24 C 0.37367(12) 0.8486(4) 0.58037(12) 0.0683(12) Uani 1 1 d . . .
H24A H 0.3507 0.8712 0.5839 0.082 Uiso 1 1 calc R . .
H24B H 0.3726 0.7754 0.5759 0.082 Uiso 1 1 calc R . .
C25 C 0.38852(17) 0.8258(5) 0.64079(14) 0.0965(18) Uani 1 1 d . . .
H25A H 0.3848 0.7537 0.6367 0.145 Uiso 1 1 calc R . .
H25B H 0.3672 0.8569 0.6449 0.145 Uiso 1 1 calc R . .
H25C H 0.4066 0.8361 0.6616 0.145 Uiso 1 1 calc R . .
C26 C 0.46571(7) 0.7389(2) 0.52148(7) 0.0307(6) Uani 1 1 d . . .
H26A H 0.4569 0.7321 0.5439 0.037 Uiso 1 1 calc R . .
H26B H 0.4911 0.7357 0.5272 0.037 Uiso 1 1 calc R . .
C27 C 0.45224(7) 0.6523(2) 0.49689(7) 0.0279(6) Uani 1 1 d . . .
C28 C 0.41951(7) 0.6143(2) 0.49636(7) 0.0296(6) Uani 1 1 d . . .
H28 H 0.4055 0.6432 0.5113 0.035 Uiso 1 1 calc R . .
C29 C 0.40680(7) 0.5345(2) 0.47431(7) 0.0291(6) Uani 1 1 d . . .
C30 C 0.42726(7) 0.4901(2) 0.45263(7) 0.0280(6) Uani 1 1 d . . .
C31 C 0.45982(7) 0.5291(2) 0.45292(7) 0.0300(6) Uani 1 1 d . . .
H31 H 0.4739 0.5003 0.4380 0.036 Uiso 1 1 calc R . .
C32 C 0.47230(7) 0.6099(2) 0.47465(7) 0.0281(6) Uani 1 1 d . . .
C33 C 0.52712(7) 0.6007(2) 0.45698(8) 0.0350(6) Uani 1 1 d . . .
H33A H 0.5173 0.6014 0.4313 0.042 Uiso 1 1 calc R . .
H33B H 0.5301 0.5300 0.4648 0.042 Uiso 1 1 calc R . .
C34 C 0.56114(7) 0.6534(2) 0.46357(8) 0.0382(7) Uani 1 1 d . . .
H34A H 0.5696 0.6598 0.4894 0.046 Uiso 1 1 calc R . .
H34B H 0.5781 0.6138 0.4534 0.046 Uiso 1 1 calc R . .
C35 C 0.59032(9) 0.7922(3) 0.44655(10) 0.0515(8) Uani 1 1 d . . .
H35A H 0.6019 0.7514 0.4311 0.077 Uiso 1 1 calc R . .
H35B H 0.6042 0.7936 0.4705 0.077 Uiso 1 1 calc R . .
H35C H 0.5874 0.8607 0.4372 0.077 Uiso 1 1 calc R . .
C36 C 0.35694(8) 0.5199(3) 0.50091(8) 0.0441(7) Uani 1 1 d . . .
H36A H 0.3502 0.5915 0.4988 0.053 Uiso 1 1 calc R . .
H36B H 0.3721 0.5098 0.5242 0.053 Uiso 1 1 calc R . .
C37 C 0.32577(9) 0.4560(3) 0.49827(9) 0.0552(9) Uani 1 1 d . . .
H37A H 0.3323 0.3844 0.4974 0.066 Uiso 1 1 calc R . .
H37B H 0.3152 0.4662 0.5195 0.066 Uiso 1 1 calc R . .
C38 C 0.26932(11) 0.4453(6) 0.46824(13) 0.0949(19) Uani 1 1 d . . .
H38A H 0.2538 0.4643 0.4463 0.142 Uiso 1 1 calc R . .
H38B H 0.2610 0.4744 0.4886 0.142 Uiso 1 1 calc R . .
H38C H 0.2699 0.3721 0.4704 0.142 Uiso 1 1 calc R . .
C39 C 0.41544(7) 0.3958(2) 0.43137(7) 0.0306(6) Uani 1 1 d . . .
H39A H 0.4361 0.3578 0.4281 0.037 Uiso 1 1 calc R . .
H39B H 0.4027 0.3535 0.4457 0.037 Uiso 1 1 calc R . .
C40 C 0.39306(7) 0.4109(2) 0.39536(7) 0.0292(6) Uani 1 1 d . . .
C41 C 0.40741(7) 0.4303(2) 0.36528(7) 0.0319(6) Uani 1 1 d . . .
C42 C 0.38681(7) 0.4336(2) 0.33182(7) 0.0315(6) Uani 1 1 d . . .
H42 H 0.3970 0.4460 0.3117 0.038 Uiso 1 1 calc R . .
C43 C 0.35141(7) 0.41896(19) 0.32726(7) 0.0273(5) Uani 1 1 d . . .
C44 C 0.33684(7) 0.4046(2) 0.35711(7) 0.0294(6) Uani 1 1 d . . .
C45 C 0.35763(7) 0.3993(2) 0.39075(7) 0.0294(6) Uani 1 1 d . . .
H45 H 0.3473 0.3875 0.4109 0.035 Uiso 1 1 calc R . .
C46 C 0.45850(8) 0.4714(3) 0.34249(9) 0.0461(8) Uani 1 1 d . . .
H46A H 0.4521 0.5417 0.3360 0.055 Uiso 1 1 calc R . .
H46B H 0.4509 0.4284 0.3215 0.055 Uiso 1 1 calc R . .
C47 C 0.49682(9) 0.4626(3) 0.35495(10) 0.0524(9) Uani 1 1 d . . .
H47A H 0.5089 0.4968 0.3379 0.063 Uiso 1 1 calc R . .
H47B H 0.5035 0.4957 0.3783 0.063 Uiso 1 1 calc R . .
C48 C 0.53966(15) 0.3467(5) 0.37702(19) 0.1055(19) Uani 1 1 d . . .
H48A H 0.5564 0.3766 0.3641 0.158 Uiso 1 1 calc R . .
H48B H 0.5442 0.2747 0.3801 0.158 Uiso 1 1 calc R . .
H48C H 0.5417 0.3786 0.4003 0.158 Uiso 1 1 calc R . .
C49 C 0.28539(8) 0.3710(3) 0.38017(8) 0.0419(7) Uani 1 1 d . . .
H49A H 0.2958 0.4093 0.4016 0.050 Uiso 1 1 calc R . .
H49B H 0.2884 0.2986 0.3855 0.050 Uiso 1 1 calc R . .
C50 C 0.24789(8) 0.3955(3) 0.37006(9) 0.0473(8) Uani 1 1 d . . .
H50A H 0.2387 0.3694 0.3460 0.057 Uiso 1 1 calc R . .
H50B H 0.2351 0.3637 0.3870 0.057 Uiso 1 1 calc R . .
C51 C 0.20881(12) 0.5298(5) 0.36738(17) 0.0931(19) Uani 1 1 d . . .
H51A H 0.1954 0.5007 0.3457 0.140 Uiso 1 1 calc R . .
H51B H 0.2071 0.6031 0.3662 0.140 Uiso 1 1 calc R . .
H51C H 0.1998 0.5057 0.3880 0.140 Uiso 1 1 calc R . .
C52 C 0.33002(7) 0.4156(2) 0.29013(7) 0.0287(6) Uani 1 1 d . . .
H52A H 0.3434 0.3814 0.2743 0.034 Uiso 1 1 calc R . .
H52B H 0.3092 0.3749 0.2906 0.034 Uiso 1 1 calc R . .
C53 C 0.31911(7) 0.51769(19) 0.27474(6) 0.0265(5) Uani 1 1 d . . .
C54 C 0.34001(7) 0.5718(2) 0.25586(7) 0.0292(6) Uani 1 1 d . . .
C55 C 0.32934(7) 0.6656(2) 0.24186(7) 0.0292(6) Uani 1 1 d . . .
H55 H 0.3434 0.7011 0.2285 0.035 Uiso 1 1 calc R . .
C56 C 0.29876(7) 0.70808(19) 0.24708(6) 0.0270(5) Uani 1 1 d . . .
C57 C 0.27790(7) 0.65435(19) 0.26592(7) 0.0282(6) Uani 1 1 d . . .
C58 C 0.28803(7) 0.5594(2) 0.27924(7) 0.0276(5) Uani 1 1 d . . .
H58 H 0.2734 0.5226 0.2916 0.033 Uiso 1 1 calc R . .
C59 C 0.39015(9) 0.5694(3) 0.22820(9) 0.0456(8) Uani 1 1 d . . .
H59C H 0.3988 0.6366 0.2364 0.055 Uiso 0.591(4) 1 calc PR A 2
H59D H 0.3748 0.5776 0.2049 0.055 Uiso 0.591(4) 1 calc PR A 2
H59A H 0.3876 0.6432 0.2266 0.055 Uiso 0.409(4) 1 calc PR A 1
H59B H 0.3827 0.5401 0.2043 0.055 Uiso 0.409(4) 1 calc PR A 1
C60 C 0.41903(15) 0.5063(5) 0.22391(18) 0.0474(12) Uani 0.591(4) 1 d P A 2
H60A H 0.4104 0.4391 0.2155 0.057 Uiso 0.591(4) 1 calc PR A 2
H60B H 0.4307 0.5358 0.2056 0.057 Uiso 0.591(4) 1 calc PR A 2
C61 C 0.4744(2) 0.4630(8) 0.2502(2) 0.0815(19) Uani 0.591(4) 1 d P A 2
H61A H 0.4830 0.5082 0.2337 0.122 Uiso 0.591(4) 1 calc PR A 2
H61B H 0.4722 0.3951 0.2402 0.122 Uiso 0.591(4) 1 calc PR A 2
H61C H 0.4904 0.4623 0.2729 0.122 Uiso 0.591(4) 1 calc PR A 2
C62 C 0.22501(7) 0.6455(2) 0.28748(8) 0.0342(6) Uani 1 1 d . . .
H62A H 0.2363 0.6295 0.3121 0.041 Uiso 1 1 calc R . .
H62B H 0.2184 0.5818 0.2748 0.041 Uiso 1 1 calc R . .
C63 C 0.19390(8) 0.7085(2) 0.28779(8) 0.0372(6) Uani 1 1 d . . .
H63A H 0.1857 0.7366 0.2638 0.045 Uiso 1 1 calc R . .
H63B H 0.1753 0.6666 0.2942 0.045 Uiso 1 1 calc R . .
C64 C 0.17301(10) 0.8488(3) 0.31404(11) 0.0566(9) Uani 1 1 d . . .
H64A H 0.1674 0.8882 0.2922 0.085 Uiso 1 1 calc R . .
H64B H 0.1784 0.8942 0.3344 0.085 Uiso 1 1 calc R . .
H64C H 0.1533 0.8068 0.3166 0.085 Uiso 1 1 calc R . .
C65 C 0.28844(7) 0.8118(2) 0.23241(7) 0.0299(6) Uani 1 1 d . . .
H65A H 0.2968 0.8209 0.2099 0.036 Uiso 1 1 calc R . .
H65B H 0.2631 0.8162 0.2271 0.036 Uiso 1 1 calc R . .
C66 C 0.30240(7) 0.89609(19) 0.25760(7) 0.0272(5) Uani 1 1 d . . .
C67 C 0.33441(7) 0.9387(2) 0.25662(7) 0.0293(6) Uani 1 1 d . . .
C68 C 0.34586(7) 1.0220(2) 0.27745(7) 0.0281(6) Uani 1 1 d . . .
H68 H 0.3677 1.0503 0.2764 0.034 Uiso 1 1 calc R . .
C69 C 0.32570(7) 1.06422(19) 0.29967(7) 0.0267(5) Uani 1 1 d . . .
C70 C 0.29429(7) 1.0197(2) 0.30164(7) 0.0304(6) Uani 1 1 d . . .
C71 C 0.28280(7) 0.9361(2) 0.28080(7) 0.0297(6) Uani 1 1 d . . .
H71 H 0.2614 0.9063 0.2825 0.036 Uiso 1 1 calc R . .
C72 C 0.37948(8) 0.9524(2) 0.22265(8) 0.0404(7) Uani 1 1 d . . .
H72A H 0.3992 0.9604 0.2424 0.048 Uiso 1 1 calc R . .
H72B H 0.3706 1.0198 0.2150 0.048 Uiso 1 1 calc R . .
C73 C 0.39055(9) 0.8984(3) 0.19234(9) 0.0494(8) Uani 1 1 d . . .
H73A H 0.4119 0.9289 0.1871 0.059 Uiso 1 1 calc R . .
H73B H 0.3952 0.8271 0.1986 0.059 Uiso 1 1 calc R . .
C74 C 0.3733(2) 0.8588(7) 0.13305(15) 0.141(3) Uani 1 1 d . . .
H74A H 0.3544 0.8673 0.1129 0.212 Uiso 1 1 calc R . .
H74B H 0.3773 0.7872 0.1378 0.212 Uiso 1 1 calc R . .
H74C H 0.3942 0.8894 0.1275 0.212 Uiso 1 1 calc R . .
C75 C 0.24203(8) 1.0328(3) 0.32425(9) 0.0424(7) Uani 1 1 d . . .
H75A H 0.2424 0.9618 0.3319 0.051 Uiso 1 1 calc R . .
H75B H 0.2280 1.0376 0.3001 0.051 Uiso 1 1 calc R . .
C76 C 0.22683(9) 1.0965(3) 0.34926(9) 0.0487(8) Uani 1 1 d . . .
H76A H 0.2272 1.1676 0.3418 0.058 Uiso 1 1 calc R . .
H76B H 0.2026 1.0768 0.3484 0.058 Uiso 1 1 calc R . .
C77 C 0.22906(12) 1.1316(4) 0.40977(11) 0.0739(13) Uani 1 1 d . . .
H77A H 0.2255 1.2031 0.4044 0.111 Uiso 1 1 calc R . .
H77B H 0.2437 1.1238 0.4332 0.111 Uiso 1 1 calc R . .
H77C H 0.2068 1.0992 0.4098 0.111 Uiso 1 1 calc R . .
C78 C 0.33676(7) 1.1603(2) 0.31979(7) 0.0286(6) Uani 1 1 d . . .
H78A H 0.3159 1.1966 0.3236 0.034 Uiso 1 1 calc R . .
H78B H 0.3487 1.2032 0.3048 0.034 Uiso 1 1 calc R . .
C79 C 0.35052(11) 0.6900(3) 0.42319(10) 0.0580(10) Uani 1 1 d . . .
H79 H 0.3555 0.6969 0.4483 0.070 Uiso 1 1 calc R . .
C80 C 0.32265(12) 0.6352(3) 0.40782(12) 0.0633(11) Uani 1 1 d . . .
H80 H 0.3084 0.6036 0.4219 0.076 Uiso 1 1 calc R . .
C81 C 0.31562(11) 0.6267(3) 0.37143(12) 0.0613(10) Uani 1 1 d . . .
H81 H 0.2962 0.5896 0.3601 0.074 Uiso 1 1 calc R . .
C82 C 0.33681(10) 0.6719(3) 0.35147(10) 0.0515(9) Uani 1 1 d . . .
H82 H 0.3321 0.6656 0.3264 0.062 Uiso 1 1 calc R . .
C83 C 0.36478(9) 0.7262(2) 0.36775(8) 0.0415(7) Uani 1 1 d . . .
C84 C 0.38804(9) 0.7768(2) 0.34768(8) 0.0422(7) Uani 1 1 d . . .
C85 C 0.39348(10) 0.7442(3) 0.31531(9) 0.0579(10) Uani 1 1 d . . .
H85 H 0.3825 0.6851 0.3050 0.069 Uiso 1 1 calc R . .
C86 C 0.41527(11) 0.7984(4) 0.29768(11) 0.0710(12) Uani 1 1 d . . .
H86 H 0.4191 0.7766 0.2751 0.085 Uiso 1 1 calc R . .
C87 C 0.43108(11) 0.8824(4) 0.31266(12) 0.0667(11) Uani 1 1 d . . .
H87 H 0.4454 0.9207 0.3004 0.080 Uiso 1 1 calc R . .
C88 C 0.42616(9) 0.9109(3) 0.34542(13) 0.0592(10) Uani 1 1 d . . .
H88 H 0.4377 0.9684 0.3563 0.071 Uiso 1 1 calc R . .
C89 C 0.40082(10) 0.8900(3) 0.39751(10) 0.0567(9) Uani 1 1 d . . .
H89A H 0.3790 0.9273 0.3960 0.068 Uiso 1 1 calc R . .
H89B H 0.4199 0.9347 0.4082 0.068 Uiso 1 1 calc R . .
C90 C 0.40042(11) 0.7979(3) 0.42014(10) 0.0612(10) Uani 1 1 d . . .
H90A H 0.4222 0.7603 0.4216 0.073 Uiso 1 1 calc R . .
H90B H 0.3979 0.8172 0.4445 0.073 Uiso 1 1 calc R . .
C91 C 0.49466(13) 0.7326(3) 0.37139(11) 0.0638(11) Uani 1 1 d . . .
C92 C 0.52726(12) 0.7471(4) 0.36109(11) 0.0729(12) Uani 1 1 d . . .
H92A H 0.5273 0.7135 0.3384 0.109 Uiso 1 1 calc R . .
H92B H 0.5454 0.7188 0.3792 0.109 Uiso 1 1 calc R . .
H92C H 0.5314 0.8190 0.3586 0.109 Uiso 1 1 calc R . .
C93 C 0.2872(3) 0.8658(5) 0.3919(2) 0.132(3) Uani 1 1 d . . .
C94 C 0.2515(2) 0.8282(7) 0.3934(3) 0.196(6) Uani 1 1 d . . .
H94A H 0.2422 0.7929 0.3713 0.294 Uiso 1 1 calc R . .
H94B H 0.2366 0.8851 0.3964 0.294 Uiso 1 1 calc R . .
H94C H 0.2525 0.7821 0.4135 0.294 Uiso 1 1 calc R . .
C60A C 0.4297(3) 0.5380(8) 0.2447(3) 0.0474(12) Uani 0.409(4) 1 d P A 1
H60C H 0.4452 0.5657 0.2296 0.057 Uiso 0.409(4) 1 calc PR A 1
H60D H 0.4364 0.5676 0.2687 0.057 Uiso 0.409(4) 1 calc PR A 1
O18A O 0.4338(2) 0.4328(8) 0.2470(2) 0.0721(15) Uani 0.409(4) 1 d P A 1
C61A C 0.4332(3) 0.3803(11) 0.2141(3) 0.0815(19) Uani 0.409(4) 1 d P A 1
H61D H 0.4149 0.4075 0.1959 0.122 Uiso 0.409(4) 1 calc PR A 1
H61E H 0.4290 0.3088 0.2175 0.122 Uiso 0.409(4) 1 calc PR A 1
H61F H 0.4554 0.3887 0.2066 0.122 Uiso 0.409(4) 1 calc PR A 1
C9A C 0.4436(4) 1.1554(12) 0.2350(3) 0.070(2) Uani 0.415(11) 1 d P B 2
H9AA H 0.4219 1.1923 0.2292 0.105 Uiso 0.415(11) 1 calc PR B 2
H9AB H 0.4435 1.0998 0.2183 0.105 Uiso 0.415(11) 1 calc PR B 2
H9AC H 0.4627 1.2006 0.2334 0.105 Uiso 0.415(11) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
F2 P1 F3 93.2(3) . .
F2 P1 F1 91.1(3) . .
F3 P1 F1 175.5(3) . .
F2 P1 F5 92.1(2) . .
F3 P1 F5 90.5(2) . .
F1 P1 F5 90.69(17) . .
F2 P1 F6 89.8(2) . .
F3 P1 F6 88.8(2) . .
F1 P1 F6 89.9(2) . .
F5 P1 F6 177.99(18) . .
F2 P1 F4 179.4(3) . .
F3 P1 F4 86.2(3) . .
F1 P1 F4 89.5(3) . .
F5 P1 F4 87.6(2) . .
F6 P1 F4 90.4(2) . .
F7 P2 F7 178.7(5) . 2_655
F7 P2 F8 92.3(3) . 2_655
F7 P2 F8 88.5(3) 2_655 2_655
F7 P2 F8 88.6(3) . .
F7 P2 F8 92.3(3) 2_655 .
F8 P2 F8 95.7(4) 2_655 .
F7 P2 F9 90.1(3) . 2_655
F7 P2 F9 88.9(2) 2_655 2_655
F8 P2 F9 177.0(3) 2_655 2_655
F8 P2 F9 86.0(2) . 2_655
F7 P2 F9 88.9(2) . .
F7 P2 F9 90.1(3) 2_655 .
F8 P2 F9 86.0(2) 2_655 .
F8 P2 F9 177.1(3) . .
F9 P2 F9 92.5(3) 2_655 .
F10 P3 F12 176.3(5) . .
F10 P3 F15 89.2(6) . .
F12 P3 F15 91.1(7) . .
F10 P3 F11 90.4(4) . .
F12 P3 F11 93.2(5) . .
F15 P3 F11 93.4(7) . .
F10 P3 F14 96.4(7) . .
F12 P3 F14 83.2(7) . .
F15 P3 F14 174.3(7) . .
F11 P3 F14 87.1(6) . .
F10 P3 F13 88.5(4) . .
F12 P3 F13 87.9(4) . .
F15 P3 F13 88.9(5) . .
F11 P3 F13 177.5(6) . .
F14 P3 F13 90.8(4) . .
F10 P3 F15 81.9(5) . 7_566
F12 P3 F15 101.0(6) . 7_566
F15 P3 F15 45.9(6) . 7_566
F11 P3 F15 48.5(5) . 7_566
F14 P3 F15 135.3(4) . 7_566
F13 P3 F15 133.5(5) . 7_566
F15 F11 P3 80.7(6) 7_566 .
F15 F15 F11 99.8(11) 7_566 7_566
F15 F15 P3 84.0(9) 7_566 .
F11 F15 P3 168.0(9) 7_566 .
F15 F15 P3 50.1(7) 7_566 7_566
F11 F15 P3 50.8(5) 7_566 7_566
P3 F15 P3 134.1(6) . 7_566
C2 O1 C7 117.9(2) . .
C9 O2 C8 122.2(5) . .
C9 O2 C9A 33.8(6) . .
C8 O2 C9A 95.4(6) . .
C5 O3 C10 117.6(2) . .
C11 O4 C12 112.9(4) . .
C15 O5 C20 116.9(2) . .
C22 O6 C21 111.4(3) . .
C18 O7 C23 118.0(2) . .
C25 O8 C24 109.6(4) . .
C32 O9 C33 117.1(2) . .
C34 O10 C35 110.8(2) . .
C29 O11 C36 117.1(2) . .
C38 O12 C37 112.9(3) . .
C41 O13 C46 118.0(2) . .
C48 O14 C47 113.0(4) . .
C44 O15 C49 118.5(2) . .
C50 O16 C51 112.7(3) . .
C54 O17 C59 118.8(2) . .
C60 O18 C61 112.7(6) . .
C57 O19 C62 117.6(2) . .
C63 O20 C64 112.4(3) . .
C67 O21 C72 118.0(2) . .
C73 O22 C74 112.3(4) . .
C70 O23 C75 118.8(2) . .
C76 O24 C77 114.4(3) . .
C79 N1 C83 121.5(3) . .
C79 N1 C90 121.3(3) . .
C83 N1 C90 117.2(3) . .
C88 N2 C84 121.4(3) . .
C88 N2 C89 119.8(3) . .
C84 N2 C89 118.8(3) . .
C2 C1 C6 118.5(2) . .
C2 C1 C78 120.5(2) . .
C6 C1 C78 120.9(2) . .
O1 C2 C1 116.1(2) . .
O1 C2 C3 123.2(2) . .
C1 C2 C3 120.8(2) . .
C4 C3 C2 120.6(3) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 118.6(2) . .
C3 C4 C13 120.4(2) . .
C5 C4 C13 121.1(2) . .
O3 C5 C6 123.6(3) . .
O3 C5 C4 115.8(2) . .
C6 C5 C4 120.6(2) . .
C1 C6 C5 121.0(3) . .
C1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
O1 C7 C8 107.2(2) . .
O1 C7 H7A 110.3 . .
C8 C7 H7A 110.3 . .
O1 C7 H7B 110.3 . .
C8 C7 H7B 110.3 . .
H7A C7 H7B 108.5 . .
O2 C8 C7 108.2(3) . .
O2 C8 H8A 110.1 . .
C7 C8 H8A 110.1 . .
O2 C8 H8B 110.1 . .
C7 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
O2 C9 H9A 109.5 . .
O2 C9 H9B 109.5 . .
O2 C9 H9C 109.5 . .
O3 C10 C11 108.2(3) . .
O3 C10 H10A 110.1 . .
C11 C10 H10A 110.1 . .
O3 C10 H10B 110.1 . .
C11 C10 H10B 110.1 . .
H10A C10 H10B 108.4 . .
O4 C11 C10 109.0(3) . .
O4 C11 H11A 109.9 . .
C10 C11 H11A 109.9 . .
O4 C11 H11B 109.9 . .
C10 C11 H11B 109.9 . .
H11A C11 H11B 108.3 . .
O4 C12 H12A 109.5 . .
O4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C4 C13 C14 114.6(2) . .
C4 C13 H13A 108.6 . .
C14 C13 H13A 108.6 . .
C4 C13 H13B 108.6 . .
C14 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
C19 C14 C15 118.4(2) . .
C19 C14 C13 121.0(2) . .
C15 C14 C13 120.5(2) . .
O5 C15 C16 122.7(3) . .
O5 C15 C14 116.4(2) . .
C16 C15 C14 120.9(2) . .
C15 C16 C17 120.3(3) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 118.9(2) . .
C18 C17 C26 121.6(2) . .
C16 C17 C26 119.5(2) . .
O7 C18 C17 116.0(2) . .
O7 C18 C19 123.8(3) . .
C17 C18 C19 120.2(3) . .
C14 C19 C18 121.3(3) . .
C14 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
O5 C20 C21 108.8(2) . .
O5 C20 H20A 109.9 . .
C21 C20 H20A 109.9 . .
O5 C20 H20B 109.9 . .
C21 C20 H20B 109.9 . .
H20A C20 H20B 108.3 . .
O6 C21 C20 110.0(3) . .
O6 C21 H21A 109.7 . .
C20 C21 H21A 109.7 . .
O6 C21 H21B 109.7 . .
C20 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
O6 C22 H22A 109.5 . .
O6 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O6 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O7 C23 C24 108.4(3) . .
O7 C23 H23A 110.0 . .
C24 C23 H23A 110.0 . .
O7 C23 H23B 110.0 . .
C24 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
O8 C24 C23 108.7(4) . .
O8 C24 H24A 109.9 . .
C23 C24 H24A 109.9 . .
O8 C24 H24B 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
O8 C25 H25A 109.5 . .
O8 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O8 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C17 C26 C27 111.7(2) . .
C17 C26 H26A 109.3 . .
C27 C26 H26A 109.3 . .
C17 C26 H26B 109.3 . .
C27 C26 H26B 109.3 . .
H26A C26 H26B 107.9 . .
C28 C27 C32 118.7(2) . .
C28 C27 C26 120.4(2) . .
C32 C27 C26 121.0(2) . .
C27 C28 C29 121.3(3) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
O11 C29 C28 123.6(2) . .
O11 C29 C30 116.3(2) . .
C28 C29 C30 120.1(2) . .
C31 C30 C29 118.4(2) . .
C31 C30 C39 120.5(2) . .
C29 C30 C39 120.9(2) . .
C30 C31 C32 121.4(3) . .
C30 C31 H31 119.3 . .
C32 C31 H31 119.3 . .
O9 C32 C27 116.2(2) . .
O9 C32 C31 123.7(2) . .
C27 C32 C31 120.1(2) . .
O9 C33 C34 108.8(2) . .
O9 C33 H33A 109.9 . .
C34 C33 H33A 109.9 . .
O9 C33 H33B 109.9 . .
C34 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
O10 C34 C33 109.7(2) . .
O10 C34 H34A 109.7 . .
C33 C34 H34A 109.7 . .
O10 C34 H34B 109.7 . .
C33 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
O10 C35 H35A 109.5 . .
O10 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O10 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O11 C36 C37 109.0(3) . .
O11 C36 H36A 109.9 . .
C37 C36 H36A 109.9 . .
O11 C36 H36B 109.9 . .
C37 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
O12 C37 C36 110.0(3) . .
O12 C37 H37A 109.7 . .
C36 C37 H37A 109.7 . .
O12 C37 H37B 109.7 . .
C36 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
O12 C38 H38A 109.5 . .
O12 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O12 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C30 116.7(2) . .
C40 C39 H39A 108.1 . .
C30 C39 H39A 108.1 . .
C40 C39 H39B 108.1 . .
C30 C39 H39B 108.1 . .
H39A C39 H39B 107.3 . .
C45 C40 C41 118.0(2) . .
C45 C40 C39 120.6(2) . .
C41 C40 C39 121.3(2) . .
O13 C41 C42 123.8(3) . .
O13 C41 C40 115.5(2) . .
C42 C41 C40 120.6(3) . .
C41 C42 C43 121.2(3) . .
C41 C42 H42 119.4 . .
C43 C42 H42 119.4 . .
C44 C43 C42 118.5(2) . .
C44 C43 C52 121.7(2) . .
C42 C43 C52 119.8(2) . .
O15 C44 C43 116.0(2) . .
O15 C44 C45 123.7(2) . .
C43 C44 C45 120.3(2) . .
C40 C45 C44 121.4(3) . .
C40 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
O13 C46 C47 106.7(3) . .
O13 C46 H46A 110.4 . .
C47 C46 H46A 110.4 . .
O13 C46 H46B 110.4 . .
C47 C46 H46B 110.4 . .
H46A C46 H46B 108.6 . .
O14 C47 C46 110.0(3) . .
O14 C47 H47A 109.7 . .
C46 C47 H47A 109.7 . .
O14 C47 H47B 109.7 . .
C46 C47 H47B 109.7 . .
H47A C47 H47B 108.2 . .
O14 C48 H48A 109.5 . .
O14 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O14 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O15 C49 C50 108.1(3) . .
O15 C49 H49A 110.1 . .
C50 C49 H49A 110.1 . .
O15 C49 H49B 110.1 . .
C50 C49 H49B 110.1 . .
H49A C49 H49B 108.4 . .
O16 C50 C49 109.1(3) . .
O16 C50 H50A 109.9 . .
C49 C50 H50A 109.9 . .
O16 C50 H50B 109.9 . .
C49 C50 H50B 109.9 . .
H50A C50 H50B 108.3 . .
O16 C51 H51A 109.5 . .
O16 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O16 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C53 C52 C43 114.1(2) . .
C53 C52 H52A 108.7 . .
C43 C52 H52A 108.7 . .
C53 C52 H52B 108.7 . .
C43 C52 H52B 108.7 . .
H52A C52 H52B 107.6 . .
C58 C53 C54 118.7(2) . .
C58 C53 C52 120.4(2) . .
C54 C53 C52 120.8(2) . .
O17 C54 C55 123.8(2) . .
O17 C54 C53 116.4(2) . .
C55 C54 C53 119.7(3) . .
C56 C55 C54 121.5(2) . .
C56 C55 H55 119.3 . .
C54 C55 H55 119.3 . .
C55 C56 C57 118.9(2) . .
C55 C56 C65 120.1(2) . .
C57 C56 C65 121.0(2) . .
O19 C57 C56 116.0(2) . .
O19 C57 C58 124.1(2) . .
C56 C57 C58 119.9(2) . .
C53 C58 C57 121.2(2) . .
C53 C58 H58 119.4 . .
C57 C58 H58 119.4 . .
O17 C59 C60 112.3(3) . .
O17 C59 C60A 103.5(4) . .
C60 C59 C60A 34.6(4) . .
O17 C59 H59C 109.2 . .
C60 C59 H59C 109.2 . .
C60A C59 H59C 81.8 . .
O17 C59 H59D 109.2 . .
C60 C59 H59D 109.2 . .
C60A C59 H59D 139.9 . .
H59C C59 H59D 107.9 . .
O17 C59 H59A 111.1 . .
C60 C59 H59A 130.0 . .
C60A C59 H59A 111.1 . .
H59C C59 H59A 31.3 . .
H59D C59 H59A 78.2 . .
O17 C59 H59B 111.1 . .
C60 C59 H59B 76.9 . .
C60A C59 H59B 111.1 . .
H59C C59 H59B 132.9 . .
H59D C59 H59B 34.9 . .
H59A C59 H59B 109.0 . .
O18 C60 C59 111.7(6) . .
O18 C60 H60A 109.3 . .
C59 C60 H60A 109.3 . .
O18 C60 H60B 109.3 . .
C59 C60 H60B 109.3 . .
H60A C60 H60B 107.9 . .
O18 C61 H61A 109.5 . .
O18 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
O18 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O19 C62 C63 108.2(2) . .
O19 C62 H62A 110.1 . .
C63 C62 H62A 110.1 . .
O19 C62 H62B 110.1 . .
C63 C62 H62B 110.1 . .
H62A C62 H62B 108.4 . .
O20 C63 C62 110.1(2) . .
O20 C63 H63A 109.6 . .
C62 C63 H63A 109.6 . .
O20 C63 H63B 109.6 . .
C62 C63 H63B 109.6 . .
H63A C63 H63B 108.2 . .
O20 C64 H64A 109.5 . .
O20 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O20 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 C65 C56 113.4(2) . .
C66 C65 H65A 108.9 . .
C56 C65 H65A 108.9 . .
C66 C65 H65B 108.9 . .
C56 C65 H65B 108.9 . .
H65A C65 H65B 107.7 . .
C71 C66 C67 118.6(2) . .
C71 C66 C65 120.7(2) . .
C67 C66 C65 120.7(2) . .
O21 C67 C68 123.0(2) . .
O21 C67 C66 116.4(2) . .
C68 C67 C66 120.6(2) . .
C69 C68 C67 120.7(2) . .
C69 C68 H68 119.6 . .
C67 C68 H68 119.6 . .
C68 C69 C70 118.7(2) . .
C68 C69 C78 120.6(2) . .
C70 C69 C78 120.6(2) . .
O23 C70 C69 115.2(2) . .
O23 C70 C71 124.1(3) . .
C69 C70 C71 120.6(2) . .
C66 C71 C70 120.7(3) . .
C66 C71 H71 119.7 . .
C70 C71 H71 119.7 . .
O21 C72 C73 107.9(3) . .
O21 C72 H72A 110.1 . .
C73 C72 H72A 110.1 . .
O21 C72 H72B 110.1 . .
C73 C72 H72B 110.1 . .
H72A C72 H72B 108.4 . .
O22 C73 C72 108.3(3) . .
O22 C73 H73A 110.0 . .
C72 C73 H73A 110.0 . .
O22 C73 H73B 110.0 . .
C72 C73 H73B 110.0 . .
H73A C73 H73B 108.4 . .
O22 C74 H74A 109.5 . .
O22 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
O22 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O23 C75 C76 108.9(3) . .
O23 C75 H75A 109.9 . .
C76 C75 H75A 109.9 . .
O23 C75 H75B 109.9 . .
C76 C75 H75B 109.9 . .
H75A C75 H75B 108.3 . .
O24 C76 C75 111.2(3) . .
O24 C76 H76A 109.4 . .
C75 C76 H76A 109.4 . .
O24 C76 H76B 109.4 . .
C75 C76 H76B 109.4 . .
H76A C76 H76B 108.0 . .
O24 C77 H77A 109.5 . .
O24 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
O24 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C69 C78 C1 115.0(2) . .
C69 C78 H78A 108.5 . .
C1 C78 H78A 108.5 . .
C69 C78 H78B 108.5 . .
C1 C78 H78B 108.5 . .
H78A C78 H78B 107.5 . .
N1 C79 C80 121.1(4) . .
N1 C79 H79 119.4 . .
C80 C79 H79 119.4 . .
C79 C80 C81 118.6(4) . .
C79 C80 H80 120.7 . .
C81 C80 H80 120.7 . .
C82 C81 C80 119.9(4) . .
C82 C81 H81 120.1 . .
C80 C81 H81 120.1 . .
C83 C82 C81 120.1(4) . .
C83 C82 H82 119.9 . .
C81 C82 H82 119.9 . .
N1 C83 C82 118.8(3) . .
N1 C83 C84 118.9(3) . .
C82 C83 C84 122.4(3) . .
N2 C84 C85 119.0(3) . .
N2 C84 C83 117.8(3) . .
C85 C84 C83 123.1(3) . .
C84 C85 C86 119.3(4) . .
C84 C85 H85 120.3 . .
C86 C85 H85 120.3 . .
C87 C86 C85 120.1(4) . .
C87 C86 H86 120.0 . .
C85 C86 H86 120.0 . .
C86 C87 C88 119.2(4) . .
C86 C87 H87 120.4 . .
C88 C87 H87 120.4 . .
N2 C88 C87 120.9(4) . .
N2 C88 H88 119.6 . .
C87 C88 H88 119.6 . .
N2 C89 C90 108.5(3) . .
N2 C89 H89A 110.0 . .
C90 C89 H89A 110.0 . .
N2 C89 H89B 110.0 . .
C90 C89 H89B 110.0 . .
H89A C89 H89B 108.4 . .
N1 C90 C89 108.1(3) . .
N1 C90 H90A 110.1 . .
C89 C90 H90A 110.1 . .
N1 C90 H90B 110.1 . .
C89 C90 H90B 110.1 . .
H90A C90 H90B 108.4 . .
N3 C91 C92 179.2(5) . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
N4 C93 C94 174.6(10) . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
O18A C60A C59 111.6(8) . .
O18A C60A H60C 109.3 . .
C59 C60A H60C 109.3 . .
O18A C60A H60D 109.3 . .
C59 C60A H60D 109.3 . .
H60C C60A H60D 108.0 . .
C60A O18A C61A 116.5(9) . .
O2 C9A H9AA 109.5 . .
O2 C9A H9AB 109.5 . .
H9AA C9A H9AB 109.5 . .
O2 C9A H9AC 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F2 1.531(3) .
P1 F3 1.564(4) .
P1 F1 1.566(3) .
P1 F5 1.573(3) .
P1 F6 1.574(3) .
P1 F4 1.592(4) .
P2 F7 1.554(4) .
P2 F7 1.554(4) 2_655
P2 F8 1.567(4) 2_655
P2 F8 1.567(4) .
P2 F9 1.571(3) 2_655
P2 F9 1.571(3) .
P3 F10 1.561(8) .
P3 F12 1.565(10) .
P3 F15 1.571(11) .
P3 F11 1.599(9) .
P3 F14 1.601(9) .
P3 F13 1.614(8) .
P3 F15 2.037(12) 7_566
F11 F15 1.544(15) 7_566
F15 F15 1.47(2) 7_566
F15 F11 1.544(15) 7_566
F15 P3 2.037(12) 7_566
O1 C2 1.381(3) .
O1 C7 1.428(3) .
O2 C9 1.374(8) .
O2 C8 1.427(5) .
O2 C9A 1.629(13) .
O3 C5 1.379(3) .
O3 C10 1.415(4) .
O4 C11 1.391(5) .
O4 C12 1.397(5) .
O5 C15 1.381(3) .
O5 C20 1.427(4) .
O6 C22 1.422(4) .
O6 C21 1.422(4) .
O7 C18 1.372(3) .
O7 C23 1.423(4) .
O8 C25 1.407(5) .
O8 C24 1.412(6) .
O9 C32 1.379(3) .
O9 C33 1.426(3) .
O10 C34 1.417(4) .
O10 C35 1.423(4) .
O11 C29 1.373(3) .
O11 C36 1.429(4) .
O12 C38 1.381(5) .
O12 C37 1.407(4) .
O13 C41 1.383(3) .
O13 C46 1.428(4) .
O14 C48 1.398(6) .
O14 C47 1.402(5) .
O15 C44 1.378(3) .
O15 C49 1.424(4) .
O16 C50 1.415(5) .
O16 C51 1.416(5) .
O17 C54 1.378(3) .
O17 C59 1.431(4) .
O18 C60 1.385(10) .
O18 C61 1.390(10) .
O19 C57 1.370(3) .
O19 C62 1.426(3) .
O20 C63 1.408(4) .
O20 C64 1.415(4) .
O21 C67 1.382(3) .
O21 C72 1.420(4) .
O22 C73 1.368(5) .
O22 C74 1.416(6) .
O23 C70 1.367(3) .
O23 C75 1.412(4) .
O24 C76 1.398(5) .
O24 C77 1.401(4) .
N1 C79 1.336(5) .
N1 C83 1.355(4) .
N1 C90 1.489(5) .
N2 C88 1.339(5) .
N2 C84 1.357(4) .
N2 C89 1.447(5) .
N3 C91 1.143(6) .
N4 C93 1.159(10) .
C1 C2 1.390(4) .
C1 C6 1.391(4) .
C1 C78 1.518(4) .
C2 C3 1.397(4) .
C3 C4 1.391(4) .
C3 H3 0.9500 .
C4 C5 1.394(4) .
C4 C13 1.512(4) .
C5 C6 1.392(4) .
C6 H6 0.9500 .
C7 C8 1.497(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.497(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.524(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.388(4) .
C14 C15 1.398(4) .
C15 C16 1.393(4) .
C16 C17 1.402(4) .
C16 H16 0.9500 .
C17 C18 1.393(4) .
C17 C26 1.518(4) .
C18 C19 1.398(4) .
C19 H19 0.9500 .
C20 C21 1.496(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.514(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.523(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.388(4) .
C27 C32 1.389(4) .
C28 C29 1.394(4) .
C28 H28 0.9500 .
C29 C30 1.395(4) .
C30 C31 1.389(4) .
C30 C39 1.524(4) .
C31 C32 1.395(4) .
C31 H31 0.9500 .
C33 C34 1.499(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.488(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.511(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C45 1.390(4) .
C40 C41 1.401(4) .
C41 C42 1.389(4) .
C42 C43 1.394(4) .
C42 H42 0.9500 .
C43 C44 1.387(4) .
C43 C52 1.517(4) .
C44 C45 1.398(4) .
C45 H45 0.9500 .
C46 C47 1.509(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.500(5) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.515(4) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C58 1.390(4) .
C53 C54 1.397(4) .
C54 C55 1.396(4) .
C55 C56 1.384(4) .
C55 H55 0.9500 .
C56 C57 1.392(4) .
C56 C65 1.520(4) .
C57 C58 1.396(4) .
C58 H58 0.9500 .
C59 C60 1.454(7) .
C59 C60A 1.633(11) .
C59 H59C 0.9900 .
C59 H59D 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C63 1.493(4) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.518(4) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C71 1.390(4) .
C66 C67 1.396(4) .
C67 C68 1.395(4) .
C68 C69 1.389(4) .
C68 H68 0.9500 .
C69 C70 1.393(4) .
C69 C78 1.517(4) .
C70 C71 1.398(4) .
C71 H71 0.9500 .
C72 C73 1.500(4) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.489(4) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 C80 1.364(6) .
C79 H79 0.9500 .
C80 C81 1.377(6) .
C80 H80 0.9500 .
C81 C82 1.375(5) .
C81 H81 0.9500 .
C82 C83 1.373(5) .
C82 H82 0.9500 .
C83 C84 1.469(5) .
C84 C85 1.370(5) .
C85 C86 1.393(6) .
C85 H85 0.9500 .
C86 C87 1.358(7) .
C86 H86 0.9500 .
C87 C88 1.361(6) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C90 1.506(6) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 C92 1.431(7) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C94 1.512(12) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C60A O18A 1.413(16) .
C60A H60C 0.9900 .
C60A H60D 0.9900 .
O18A C61A 1.438(16) .
C61A H61D 0.9800 .
C61A H61E 0.9800 .
C61A H61F 0.9800 .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
