#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:52:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178409 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/30/4023070.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_4023070
loop_
_publ_author_name
'Jinqiang Zhang'
'Feihe Huang'
'Ning Li'
'Hong Wang'
'Harry W. Gibson'
'Peter Gantzel'
'Arnold L. Rheingold'
_publ_contact_author_address
;
 Department of Chemistry
 Zhejiang University
 Hangzhou 310027, P. R. China
;
_publ_contact_author_email       fhuang@zju.edu.cn
_publ_contact_author_fax         86-571-87953189
_publ_contact_author_name        'Feihe Huang'
_publ_contact_author_phone       86-571-87953189
_publ_section_title
;
 Paraquat Substituent Effect on Complexation with a
 Dibenzo-24-crown-8-Based Cryptand
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8935
_journal_page_last               8938
_journal_paper_doi               10.1021/jo701653q
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C51 H57 F12 N3 O13 P2'
_chemical_formula_weight         1209.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.354(2)
_cell_angle_beta                 90.600(2)
_cell_angle_gamma                108.356(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4297(12)
_cell_length_b                   14.3880(14)
_cell_length_c                   15.8418(15)
_cell_measurement_reflns_used    6866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.34
_cell_volume                     2674.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22853
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         11685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.550
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+1.4348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                9220
_reflns_number_total             11685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo701653q-File001_2.cif
_cod_data_source_block           4-P3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C75 C 1.0086(7) 0.0501(5) 0.4900(3) 0.123(3) Uani 1 1 d .
C76 C 0.9203(4) 0.0691(3) 0.4456(2) 0.0774(11) Uani 1 1 d .
C77 C 0.9069(6) -0.1027(5) 0.4782(5) 0.124(2) Uani 1 1 d .
O1A O 0.42053(15) 0.94179(13) 0.59833(12) 0.0444(4) Uani 1 1 d .
C1B C 0.3599(2) 0.97773(19) 0.63968(16) 0.0385(6) Uani 1 1 d .
C2B C 0.3905(4) 1.0860(2) 0.66344(19) 0.0658(10) Uani 1 1 d .
H2B1 H 0.4667 1.1189 0.6445 0.099 Uiso 1 1 calc R
H2B2 H 0.3892 1.0991 0.7252 0.099 Uiso 1 1 calc R
H2B3 H 0.3356 1.1112 0.6362 0.099 Uiso 1 1 calc R
C3B C 0.2538(3) 0.9153(3) 0.6738(3) 0.111(2) Uani 1 1 d .
H3B1 H 0.2503 0.8461 0.6647 0.167 Uiso 1 1 calc R
H3B2 H 0.1883 0.9240 0.6445 0.167 Uiso 1 1 calc R
H3B3 H 0.2525 0.9345 0.7347 0.167 Uiso 1 1 calc R
P1 P 0.84182(4) 0.39089(4) 0.14550(3) 0.02114(12) Uani 1 1 d .
F1 F 0.89970(10) 0.49128(9) 0.20550(7) 0.0279(3) Uani 1 1 d .
F2 F 0.78497(10) 0.29168(8) 0.08433(8) 0.0294(3) Uani 1 1 d .
F3 F 0.72407(10) 0.41334(9) 0.14562(8) 0.0283(3) Uani 1 1 d .
F4 F 0.87688(11) 0.45036(9) 0.06400(8) 0.0312(3) Uani 1 1 d .
F5 F 0.96021(10) 0.36807(9) 0.14485(9) 0.0367(3) Uani 1 1 d .
F6 F 0.80769(11) 0.33259(10) 0.22693(8) 0.0366(3) Uani 1 1 d .
P2 P 0.91216(5) 0.89809(4) 0.18774(3) 0.02477(13) Uani 1 1 d .
F7 F 1.00624(12) 0.84684(10) 0.20197(8) 0.0403(3) Uani 1 1 d .
F8 F 0.96077(12) 0.97373(10) 0.26963(8) 0.0388(3) Uani 1 1 d .
F9 F 0.86370(11) 0.82315(10) 0.10409(8) 0.0394(3) Uani 1 1 d .
F10 F 0.99783(13) 0.97078(10) 0.12936(9) 0.0423(3) Uani 1 1 d .
F11 F 0.81938(14) 0.95070(13) 0.17087(10) 0.0541(4) Uani 1 1 d .
F12 F 0.82714(13) 0.82562(11) 0.24401(10) 0.0529(4) Uani 1 1 d .
N1 N 0.55892(13) -0.00273(11) 0.79244(10) 0.0191(3) Uani 1 1 d .
O1 O 0.71761(12) -0.08774(10) 0.63544(9) 0.0263(3) Uani 1 1 d .
O2 O 0.71844(11) 0.06618(9) 0.67599(8) 0.0194(3) Uani 1 1 d .
O3 O 0.37290(14) -0.00427(11) 0.96088(10) 0.0349(4) Uani 1 1 d .
O4 O 0.47119(11) 0.11959(10) 0.88930(8) 0.0211(3) Uani 1 1 d .
O5 O 0.43870(11) 0.46463(10) 0.78449(8) 0.0222(3) Uani 1 1 d .
O6 O 0.37409(11) 0.46144(10) 0.60511(8) 0.0228(3) Uani 1 1 d .
O7 O 0.46403(11) 0.30720(10) 0.54299(8) 0.0226(3) Uani 1 1 d .
O8 O 0.70937(11) 0.36951(9) 0.50108(9) 0.0214(3) Uani 1 1 d .
O9 O 0.88495(11) 0.49890(9) 0.57742(8) 0.0185(3) Uani 1 1 d .
O10 O 0.89635(12) 0.69519(10) 0.64948(10) 0.0295(3) Uani 1 1 d .
O11 O 0.82281(12) 0.72210(10) 0.81777(9) 0.0242(3) Uani 1 1 d .
O12 O 0.61838(11) 0.57550(10) 0.87093(8) 0.0215(3) Uani 1 1 d .
C1 C 0.68276(16) -0.03080(13) 0.67891(12) 0.0197(4) Uani 1 1 d .
C2 C 0.59350(16) -0.06695(14) 0.74228(12) 0.0198(4) Uani 1 1 d .
C3 C 0.55117(17) -0.16881(14) 0.74429(13) 0.0235(4) Uani 1 1 d .
H3 H 0.5786 -0.2114 0.7074 0.028 Uiso 1 1 calc R
C4 C 0.46895(18) -0.20639(15) 0.80059(14) 0.0287(5) Uani 1 1 d .
H4 H 0.4381 -0.2754 0.8031 0.034 Uiso 1 1 calc R
C5 C 0.43247(18) -0.14153(15) 0.85324(14) 0.0277(4) Uani 1 1 d .
H5 H 0.3764 -0.1650 0.8933 0.033 Uiso 1 1 calc R
C6 C 0.47911(16) -0.04131(14) 0.84671(13) 0.0221(4) Uani 1 1 d .
C7 C 0.43580(16) 0.02614(15) 0.90526(13) 0.0228(4) Uani 1 1 d .
C8 C 0.42285(17) 0.18282(15) 0.94507(12) 0.0230(4) Uani 1 1 d .
H8A H 0.4382 0.1761 1.0053 0.028 Uiso 1 1 calc R
H8B H 0.3397 0.1627 0.9345 0.028 Uiso 1 1 calc R
C9 C 0.47584(16) 0.28715(14) 0.92708(12) 0.0205(4) Uani 1 1 d .
C10 C 0.42826(16) 0.32503(14) 0.86334(12) 0.0198(4) Uani 1 1 d .
H10 H 0.3624 0.2842 0.8315 0.024 Uiso 1 1 calc R
C11 C 0.47684(16) 0.42151(14) 0.84657(11) 0.0194(4) Uani 1 1 d .
C12 C 0.57382(16) 0.48237(14) 0.89459(12) 0.0199(4) Uani 1 1 d .
C13 C 0.61808(16) 0.44538(15) 0.95911(12) 0.0223(4) Uani 1 1 d .
H13 H 0.6819 0.4867 0.9928 0.027 Uiso 1 1 calc R
C14 C 0.56942(16) 0.34771(15) 0.97489(12) 0.0226(4) Uani 1 1 d .
H14 H 0.6009 0.3225 1.0189 0.027 Uiso 1 1 calc R
C15 C 0.32828(16) 0.41283(15) 0.74576(12) 0.0224(4) Uani 1 1 d .
H15A H 0.2693 0.4065 0.7883 0.027 Uiso 1 1 calc R
H15B H 0.3251 0.3461 0.7213 0.027 Uiso 1 1 calc R
C16 C 0.30940(17) 0.47212(15) 0.67719(12) 0.0232(4) Uani 1 1 d .
H16A H 0.2278 0.4502 0.6598 0.028 Uiso 1 1 calc R
H16B H 0.3314 0.5424 0.6995 0.028 Uiso 1 1 calc R
C17 C 0.31548(17) 0.37833(16) 0.54711(13) 0.0259(4) Uani 1 1 d .
H17A H 0.2602 0.3953 0.5111 0.031 Uiso 1 1 calc R
H17B H 0.2733 0.3231 0.5790 0.031 Uiso 1 1 calc R
C18 C 0.39846(17) 0.34805(16) 0.49245(12) 0.0250(4) Uani 1 1 d .
H18A H 0.3575 0.2987 0.4456 0.030 Uiso 1 1 calc R
H18B H 0.4488 0.4059 0.4674 0.030 Uiso 1 1 calc R
C19 C 0.51745(16) 0.24677(14) 0.49491(13) 0.0226(4) Uani 1 1 d .
H19A H 0.4607 0.2009 0.4535 0.027 Uiso 1 1 calc R
H19B H 0.5423 0.2067 0.5338 0.027 Uiso 1 1 calc R
C20 C 0.61853(16) 0.30226(14) 0.44746(12) 0.0212(4) Uani 1 1 d .
H20A H 0.6480 0.2541 0.4147 0.025 Uiso 1 1 calc R
H20B H 0.5931 0.3396 0.4064 0.025 Uiso 1 1 calc R
C21 C 0.77806(15) 0.33212(13) 0.54568(11) 0.0175(4) Uani 1 1 d .
C22 C 0.76019(16) 0.23325(13) 0.55305(12) 0.0186(4) Uani 1 1 d .
H22 H 0.6981 0.1850 0.5225 0.022 Uiso 1 1 calc R
C23 C 0.83252(16) 0.20362(13) 0.60498(12) 0.0182(4) Uani 1 1 d .
C24 C 0.92600(16) 0.27366(14) 0.64587(12) 0.0195(4) Uani 1 1 d .
H24 H 0.9759 0.2538 0.6806 0.023 Uiso 1 1 calc R
C25 C 0.94756(16) 0.37320(14) 0.63651(11) 0.0181(4) Uani 1 1 d .
H25 H 1.0132 0.4206 0.6635 0.022 Uiso 1 1 calc R
C26 C 0.87377(16) 0.40318(13) 0.58803(11) 0.0171(4) Uani 1 1 d .
C27 C 0.80792(17) 0.09663(14) 0.61437(12) 0.0214(4) Uani 1 1 d .
H27A H 0.7826 0.0576 0.5588 0.026 Uiso 1 1 calc R
H27B H 0.8776 0.0845 0.6344 0.026 Uiso 1 1 calc R
C28 C 0.98719(16) 0.57245(14) 0.61182(12) 0.0205(4) Uani 1 1 d .
H28A H 1.0539 0.5622 0.5837 0.025 Uiso 1 1 calc R
H28B H 0.9962 0.5683 0.6734 0.025 Uiso 1 1 calc R
C29 C 0.97824(18) 0.67130(14) 0.59661(14) 0.0266(4) Uani 1 1 d .
H29A H 1.0531 0.7222 0.6086 0.032 Uiso 1 1 calc R
H29B H 0.9560 0.6706 0.5363 0.032 Uiso 1 1 calc R
C30 C 0.94296(18) 0.78155(14) 0.70581(13) 0.0247(4) Uani 1 1 d .
H30A H 0.9734 0.8389 0.6731 0.030 Uiso 1 1 calc R
H30B H 1.0061 0.7749 0.7408 0.030 Uiso 1 1 calc R
C31 C 0.85290(19) 0.79756(14) 0.76223(13) 0.0259(4) Uani 1 1 d .
H31A H 0.8816 0.8628 0.7956 0.031 Uiso 1 1 calc R
H31B H 0.7855 0.7957 0.7275 0.031 Uiso 1 1 calc R
C32 C 0.74996(17) 0.73652(14) 0.88217(13) 0.0237(4) Uani 1 1 d .
H32A H 0.6852 0.7523 0.8572 0.028 Uiso 1 1 calc R
H32B H 0.7916 0.7920 0.9241 0.028 Uiso 1 1 calc R
C33 C 0.70805(17) 0.64362(15) 0.92440(12) 0.0227(4) Uani 1 1 d .
H33A H 0.7704 0.6158 0.9322 0.027 Uiso 1 1 calc R
H33B H 0.6795 0.6572 0.9808 0.027 Uiso 1 1 calc R
N2A N 0.69108(13) 0.45663(11) 0.71225(10) 0.0172(3) Uani 1 1 d .
N1A N 0.89912(14) 0.18301(12) 0.97583(10) 0.0199(3) Uani 1 1 d .
C1A C 0.82588(15) 0.44637(13) 0.81364(12) 0.0176(4) Uani 1 1 d .
H1A H 0.8902 0.4784 0.8506 0.021 Uiso 1 1 calc R
C2A C 0.78354(15) 0.50047(14) 0.76372(11) 0.0179(4) Uani 1 1 d .
H2A H 0.8197 0.5695 0.7654 0.022 Uiso 1 1 calc R
C3A C 0.63876(16) 0.35885(14) 0.70875(12) 0.0190(4) Uani 1 1 d .
H3A H 0.5729 0.3292 0.6727 0.023 Uiso 1 1 calc R
C4A C 0.67964(16) 0.30155(14) 0.75668(11) 0.0187(4) Uani 1 1 d .
H4A H 0.6427 0.2325 0.7530 0.022 Uiso 1 1 calc R
C5A C 0.77534(15) 0.34469(13) 0.81074(11) 0.0161(4) Uani 1 1 d .
C6A C 0.82126(15) 0.28627(13) 0.86462(11) 0.0167(4) Uani 1 1 d .
C7A C 0.75808(15) 0.19092(14) 0.87838(12) 0.0191(4) Uani 1 1 d .
H7A H 0.6866 0.1602 0.8493 0.023 Uiso 1 1 calc R
C8A C 0.79859(16) 0.14092(14) 0.93390(12) 0.0209(4) Uani 1 1 d .
H8A1 H 0.7549 0.0756 0.9428 0.025 Uiso 1 1 calc R
C9A C 0.96445(16) 0.27333(14) 0.96068(13) 0.0228(4) Uani 1 1 d .
H9A H 1.0369 0.3013 0.9890 0.027 Uiso 1 1 calc R
C10A C 0.92836(16) 0.32561(14) 0.90520(12) 0.0206(4) Uani 1 1 d .
H10A H 0.9763 0.3888 0.8943 0.025 Uiso 1 1 calc R
C11A C 0.93662(19) 0.13067(16) 1.04034(13) 0.0283(5) Uani 1 1 d .
H11A H 0.9891 0.0984 1.0153 0.042 Uiso 1 1 calc R
H11B H 0.8705 0.0810 1.0601 0.042 Uiso 1 1 calc R
H11C H 0.9751 0.1779 1.0884 0.042 Uiso 1 1 calc R
C12A C 0.64716(17) 0.51734(14) 0.65964(12) 0.0219(4) Uani 1 1 d .
H12A H 0.5976 0.5461 0.6932 0.033 Uiso 1 1 calc R
H12B H 0.6040 0.4761 0.6101 0.033 Uiso 1 1 calc R
H12C H 0.7108 0.5701 0.6407 0.033 Uiso 1 1 calc R
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
C77 C75 C76 131.2(6) 2_756 .
C77 C75 C75 110.3(9) 2_756 2_756
C76 C75 C75 118.0(10) . 2_756
O1A C1B C3B 121.2(3) . .
O1A C1B C2B 122.2(3) . .
C3B C1B C2B 116.5(3) . .
F6 P1 F3 90.23(7) . .
F6 P1 F2 90.65(7) . .
F3 P1 F2 90.00(7) . .
F6 P1 F4 179.52(8) . .
F3 P1 F4 89.89(7) . .
F2 P1 F4 89.81(7) . .
F6 P1 F5 89.97(8) . .
F3 P1 F5 179.69(8) . .
F2 P1 F5 89.75(7) . .
F4 P1 F5 89.92(7) . .
F6 P1 F1 90.28(7) . .
F3 P1 F1 90.14(6) . .
F2 P1 F1 179.06(7) . .
F4 P1 F1 89.26(7) . .
F5 P1 F1 90.10(7) . .
F12 P2 F7 91.20(9) . .
F12 P2 F8 90.27(8) . .
F7 P2 F8 90.34(8) . .
F12 P2 F11 90.38(10) . .
F7 P2 F11 178.27(9) . .
F8 P2 F11 90.36(8) . .
F12 P2 F10 179.20(9) . .
F7 P2 F10 88.86(8) . .
F8 P2 F10 90.53(8) . .
F11 P2 F10 89.55(9) . .
F12 P2 F9 90.57(8) . .
F7 P2 F9 90.04(7) . .
F8 P2 F9 179.07(8) . .
F11 P2 F9 89.24(8) . .
F10 P2 F9 88.63(8) . .
C2 N1 C6 116.15(16) . .
C1 O2 C27 111.97(14) . .
C7 O4 C8 113.15(14) . .
C11 O5 C15 117.21(15) . .
C17 O6 C16 112.30(15) . .
C18 O7 C19 113.63(15) . .
C21 O8 C20 118.49(14) . .
C26 O9 C28 117.06(14) . .
C30 O10 C29 113.28(15) . .
C32 O11 C31 114.19(15) . .
C12 O12 C33 117.27(15) . .
O1 C1 O2 124.33(17) . .
O1 C1 C2 120.78(17) . .
O2 C1 C2 114.88(16) . .
N1 C2 C3 123.74(18) . .
N1 C2 C1 120.16(16) . .
C3 C2 C1 116.10(17) . .
C4 C3 C2 118.83(19) . .
C3 C4 C5 118.44(19) . .
C4 C5 C6 118.82(19) . .
N1 C6 C5 124.02(19) . .
N1 C6 C7 119.33(17) . .
C5 C6 C7 116.64(17) . .
O3 C7 O4 123.88(19) . .
O3 C7 C6 121.59(18) . .
O4 C7 C6 114.52(16) . .
O4 C8 C9 108.70(15) . .
C14 C9 C10 119.60(18) . .
C14 C9 C8 120.39(17) . .
C10 C9 C8 119.97(18) . .
C11 C10 C9 120.18(18) . .
O5 C11 C10 124.68(17) . .
O5 C11 C12 115.47(17) . .
C10 C11 C12 119.85(17) . .
O12 C12 C13 124.91(18) . .
O12 C12 C11 115.46(16) . .
C13 C12 C11 119.62(18) . .
C12 C13 C14 120.13(18) . .
C9 C14 C13 120.57(18) . .
O5 C15 C16 106.75(15) . .
O6 C16 C15 111.18(16) . .
O6 C17 C18 109.80(16) . .
O7 C18 C17 108.92(16) . .
O7 C19 C20 114.76(16) . .
O8 C20 C19 114.12(16) . .
O8 C21 C22 125.67(17) . .
O8 C21 C26 115.05(16) . .
C22 C21 C26 119.27(17) . .
C21 C22 C23 120.72(17) . .
C24 C23 C22 119.45(17) . .
C24 C23 C27 121.22(17) . .
C22 C23 C27 119.32(17) . .
C23 C24 C25 120.47(17) . .
C26 C25 C24 120.28(17) . .
O9 C26 C25 124.83(17) . .
O9 C26 C21 115.46(16) . .
C25 C26 C21 119.71(17) . .
O2 C27 C23 109.33(14) . .
O9 C28 C29 107.69(16) . .
O10 C29 C28 110.84(16) . .
O10 C30 C31 109.63(16) . .
O11 C31 C30 108.73(16) . .
O11 C32 C33 108.04(15) . .
O12 C33 C32 107.70(16) . .
C2A N2A C3A 120.69(16) . .
C2A N2A C12A 119.08(15) . .
C3A N2A C12A 120.22(16) . .
C8A N1A C9A 120.20(16) . .
C8A N1A C11A 119.79(16) . .
C9A N1A C11A 119.99(17) . .
C2A C1A C5A 120.56(17) . .
N2A C2A C1A 120.49(17) . .
N2A C3A C4A 120.69(17) . .
C3A C4A C5A 120.06(17) . .
C1A C5A C4A 117.47(17) . .
C1A C5A C6A 120.53(16) . .
C4A C5A C6A 121.99(16) . .
C7A C6A C10A 117.49(17) . .
C7A C6A C5A 121.15(16) . .
C10A C6A C5A 121.35(16) . .
C8A C7A C6A 120.14(17) . .
N1A C8A C7A 120.88(17) . .
N1A C9A C10A 121.01(18) . .
C9A C10A C6A 120.08(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C75 C77 1.161(9) 2_756
C75 C76 1.408(8) .
C75 C75 1.454(10) 2_756
C77 C75 1.161(9) 2_756
O1A C1B 1.207(3) .
C1B C3B 1.483(4) .
C1B C2B 1.493(4) .
P1 F6 1.5929(13) .
P1 F3 1.5951(12) .
P1 F2 1.6026(12) .
P1 F4 1.6038(13) .
P1 F5 1.6053(13) .
P1 F1 1.6069(12) .
P2 F12 1.5804(15) .
P2 F7 1.5908(14) .
P2 F8 1.5931(14) .
P2 F11 1.5985(15) .
P2 F10 1.6071(14) .
P2 F9 1.6091(14) .
N1 C2 1.338(2) .
N1 C6 1.339(2) .
O1 C1 1.207(2) .
O2 C1 1.330(2) .
O2 C27 1.476(2) .
O3 C7 1.204(2) .
O4 C7 1.326(2) .
O4 C8 1.475(2) .
O5 C11 1.366(2) .
O5 C15 1.438(2) .
O6 C17 1.427(2) .
O6 C16 1.428(2) .
O7 C18 1.424(2) .
O7 C19 1.424(2) .
O8 C21 1.366(2) .
O8 C20 1.439(2) .
O9 C26 1.367(2) .
O9 C28 1.436(2) .
O10 C30 1.416(2) .
O10 C29 1.428(2) .
O11 C32 1.415(2) .
O11 C31 1.422(2) .
O12 C12 1.369(2) .
O12 C33 1.434(2) .
C1 C2 1.505(3) .
C2 C3 1.396(3) .
C3 C4 1.376(3) .
C4 C5 1.379(3) .
C5 C6 1.389(3) .
C6 C7 1.504(3) .
C8 C9 1.493(3) .
C9 C14 1.381(3) .
C9 C10 1.400(3) .
C10 C11 1.381(3) .
C11 C12 1.411(3) .
C12 C13 1.380(3) .
C13 C14 1.392(3) .
C15 C16 1.502(3) .
C17 C18 1.495(3) .
C19 C20 1.510(3) .
C21 C22 1.385(3) .
C21 C26 1.414(3) .
C22 C23 1.399(3) .
C23 C24 1.382(3) .
C23 C27 1.494(3) .
C24 C25 1.394(3) .
C25 C26 1.383(3) .
C28 C29 1.502(3) .
C30 C31 1.500(3) .
C32 C33 1.497(3) .
N2A C2A 1.346(2) .
N2A C3A 1.347(2) .
N2A C12A 1.477(2) .
N1A C8A 1.342(2) .
N1A C9A 1.343(3) .
N1A C11A 1.478(2) .
C1A C2A 1.368(3) .
C1A C5A 1.395(3) .
C3A C4A 1.374(3) .
C4A C5A 1.396(3) .
C5A C6A 1.479(3) .
C6A C7A 1.388(3) .
C6A C10A 1.395(3) .
C7A C8A 1.372(3) .
C9A C10A 1.366(3) .
