#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:50:49 +0300 (Sat, 06 May 2017) $
#$Revision: 196360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544655.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_1544655
loop_
_publ_author_name
'Li, Xiaowei'
'Yuan, Xiangyang'
'Deng, Pengchi'
'Chen, Lixi'
'Ren, Yi'
'Wang, Chengyuan'
'Wu, Lixin'
'Feng, Wen'
'Gong, Bing'
'Yuan, Lihua'
_publ_section_title
;
 Macrocyclic shape-persistency of cyclo[6]aramide results in enhanced
 multipoint recognition for the highly efficient template-directed
 synthesis of rotaxanes.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              2091
_journal_page_last               2100
_journal_paper_doi               10.1039/c6sc04714a
_journal_volume                  8
_journal_year                    2017
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C84 H114 N6 O18, 0.5(C12 H14 N2), F6 P'
_chemical_formula_sum            'C90 H121 F6 N7 O18 P'
_chemical_formula_weight         1733.91
_chemical_melting_point          'more than 500 (K)'
_chemical_name_common            'cyclo[6]aramide/Paraquat complex'
_chemical_name_systematic
'cyclo[6]aramide and paraquat hexafluoro phosphate'
_chemical_properties_physical    Air-sensitive
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-20 deposited with the CCDC.
2016-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.979(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.630(8)
_cell_length_b                   23.529(9)
_cell_length_c                   19.425(7)
_cell_measurement_reflns_used    5906
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      2.27
_cell_volume                     9522(6)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0938
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54751
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3692
_exptl_crystal_preparation       'pseudorotaxane, molecule recongnition'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1170
_refine_ls_number_reflns         17399
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0896
_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)+(0.1000P)²+0.6937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2667
_reflns_number_gt                9066
_reflns_number_total             17399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc04714a2.cif
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544655--1544656.cif.

 Adding full bibliography for 1544655--1544656.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1544655
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.0656(2) 0.43058(18) 0.1431(3) 0.0238(11) Uani 1 1 d . . .
H1 H 0.0901 0.4342 0.1953 0.029 Uiso 1 1 calc R . .
C2 C 0.0476(2) 0.47795(19) 0.0991(3) 0.0232(10) Uani 1 1 d . . .
H2 H 0.0609 0.5143 0.1211 0.028 Uiso 1 1 calc R . .
C3 C 0.0108(2) 0.47437(19) 0.0240(3) 0.0254(11) Uani 1 1 d . . .
C4 C -0.0039(2) 0.4198(2) -0.0068(3) 0.0390(14) Uani 1 1 d . . .
H4 H -0.0269 0.4151 -0.0591 0.047 Uiso 1 1 calc R . .
C5 C 0.0150(2) 0.3732(2) 0.0391(3) 0.0355(13) Uani 1 1 d . . .
H5 H 0.0041 0.3362 0.0184 0.043 Uiso 1 1 calc R . .
C7 C 0.0679(2) 0.32884(19) 0.1621(3) 0.0307(12) Uani 1 1 d . . .
H7A H 0.0583 0.2942 0.1316 0.046 Uiso 1 1 calc R . .
H7B H 0.0440 0.3284 0.1947 0.046 Uiso 1 1 calc R . .
H7C H 0.1140 0.3306 0.1927 0.046 Uiso 1 1 calc R . .
C1A C 0.1642(2) 0.27012(19) 0.0297(3) 0.0252(11) Uani 1 1 d . . .
C2A C -0.0839(2) 0.2793(2) -0.1589(3) 0.0271(11) Uani 1 1 d . . .
C3A C 0.10781(19) 0.20395(19) -0.0737(3) 0.0215(10) Uani 1 1 d . . .
C4A C 0.11496(19) 0.15002(19) -0.1006(3) 0.0258(11) Uani 1 1 d . . .
C5A C 0.0602(2) 0.12318(19) -0.1527(3) 0.0270(11) Uani 1 1 d . . .
H5A H 0.0638 0.0862 -0.1702 0.032 Uiso 1 1 calc R . .
C6A C 0.0013(2) 0.14997(19) -0.1787(3) 0.0247(11) Uani 1 1 d . . .
C7A C -0.0064(2) 0.20376(19) -0.1526(3) 0.0258(11) Uani 1 1 d . . .
C8A C 0.0489(2) 0.2305(2) -0.1020(3) 0.0253(11) Uani 1 1 d . . .
H8A H 0.0456 0.2684 -0.0867 0.030 Uiso 1 1 calc R . .
C9A C 0.1853(2) 0.0760(2) -0.1054(3) 0.0376(13) Uani 1 1 d . . .
H9A1 H 0.1603 0.0453 -0.0958 0.056 Uiso 1 1 calc R . .
H9A2 H 0.2310 0.0662 -0.0835 0.056 Uiso 1 1 calc R . .
H9A3 H 0.1716 0.0812 -0.1595 0.056 Uiso 1 1 calc R . .
C10A C -0.0509(2) 0.0708(2) -0.2576(3) 0.0339(13) Uani 1 1 d U . .
H10A H -0.0199 0.0708 -0.2814 0.051 Uiso 1 1 calc R . .
H10B H -0.0933 0.0598 -0.2943 0.051 Uiso 1 1 calc R . .
H10C H -0.0372 0.0436 -0.2161 0.051 Uiso 1 1 calc R . .
C11A C -0.1533(2) 0.29450(19) -0.1829(3) 0.0244(11) Uani 1 1 d . . .
C12A C -0.1646(2) 0.3487(2) -0.1606(3) 0.0261(11) Uani 1 1 d . . .
H12A H -0.1284 0.3727 -0.1379 0.031 Uiso 1 1 calc R . .
C13A C -0.2225(2) 0.36966(19) -0.1687(3) 0.0239(11) Uani 1 1 d . . .
C14A C -0.2760(2) 0.33405(19) -0.1999(3) 0.0277(12) Uani 1 1 d . . .
C15A C -0.2689(2) 0.28068(19) -0.2267(3) 0.0283(12) Uani 1 1 d . . .
H15A H -0.3057 0.2578 -0.2516 0.034 Uiso 1 1 calc R . .
C16A C -0.2089(2) 0.26065(19) -0.2176(3) 0.0292(12) Uani 1 1 d . D .
C17A C -0.2535(2) 0.1708(2) -0.2749(3) 0.0393(10) Uani 1 1 d U D .
H17A H -0.2823 0.1859 -0.3242 0.047 Uiso 1 1 calc R . .
H17B H -0.2780 0.1678 -0.2425 0.047 Uiso 1 1 calc R . .
C18A C -0.2271(3) 0.1126(2) -0.2838(3) 0.0487(14) Uani 1 1 d DU . .
H18A H -0.1982 0.1155 -0.3116 0.058 Uiso 1 1 calc R A 1
C19A C -0.1932(3) 0.0852(3) -0.2077(4) 0.0682(18) Uani 1 1 d DU C .
H191 H -0.1749 0.0490 -0.2165 0.082 Uiso 1 1 calc R B 1
H192 H -0.1563 0.1100 -0.1796 0.082 Uiso 1 1 calc R B 1
C20A C -0.2260(10) 0.0715(6) -0.1552(13) 0.089(4) Uani 0.71(3) 1 d PDU C 1
H201 H -0.2513 0.1044 -0.1516 0.134 Uiso 0.71(3) 1 calc PR C 1
H202 H -0.1936 0.0626 -0.1055 0.134 Uiso 0.71(3) 1 calc PR C 1
H203 H -0.2545 0.0388 -0.1744 0.134 Uiso 0.71(3) 1 calc PR C 1
C21A C -0.2841(7) 0.0710(7) -0.3233(14) 0.062(4) Uani 0.53(3) 1 d PDU D 1
H21E H -0.3096 0.0664 -0.2922 0.075 Uiso 0.53(3) 1 calc PR D 1
H21F H -0.3125 0.0869 -0.3722 0.075 Uiso 0.53(3) 1 calc PR D 1
C22A C -0.2582(9) 0.0132(7) -0.3347(16) 0.076(5) Uani 0.53(3) 1 d PDU D 1
H22H H -0.2223 0.0188 -0.3503 0.114 Uiso 0.53(3) 1 calc PR D 1
H22I H -0.2923 -0.0081 -0.3734 0.114 Uiso 0.53(3) 1 calc PR D 1
H22J H -0.2433 -0.0083 -0.2877 0.114 Uiso 0.53(3) 1 calc PR D 1
C20D C -0.2517(17) 0.0656(15) -0.196(3) 0.093(7) Uani 0.29(3) 1 d PDU C 2
H20D H -0.2681 0.0968 -0.1751 0.139 Uiso 0.29(3) 1 calc PR C 2
H20E H -0.2406 0.0332 -0.1618 0.139 Uiso 0.29(3) 1 calc PR C 2
H20F H -0.2848 0.0541 -0.2444 0.139 Uiso 0.29(3) 1 calc PR C 2
C21D C -0.2843(8) 0.0843(9) -0.3513(13) 0.061(5) Uani 0.47(3) 1 d PDU D 2
H21G H -0.3214 0.0797 -0.3369 0.074 Uiso 0.47(3) 1 calc PR D 2
H21H H -0.2974 0.1103 -0.3948 0.074 Uiso 0.47(3) 1 calc PR D 2
C22D C -0.2684(10) 0.0284(9) -0.3743(17) 0.076(5) Uani 0.47(3) 1 d PDU D 2
H22K H -0.2248 0.0295 -0.3735 0.114 Uiso 0.47(3) 1 calc PR D 2
H22L H -0.2990 0.0195 -0.4250 0.114 Uiso 0.47(3) 1 calc PR D 2
H22M H -0.2708 -0.0009 -0.3397 0.114 Uiso 0.47(3) 1 calc PR D 2
C23A C -0.3867(2) 0.3147(2) -0.2160(3) 0.0318(12) Uani 1 1 d . . .
H23A H -0.3699 0.2775 -0.1929 0.038 Uiso 1 1 calc R . .
H23B H -0.4114 0.3087 -0.2702 0.038 Uiso 1 1 calc R . .
C24A C -0.4299(2) 0.3402(2) -0.1803(3) 0.0333(13) Uani 1 1 d . . .
H24A H -0.4433 0.3786 -0.2032 0.040 Uiso 1 1 calc R . .
C25A C -0.3954(3) 0.3492(2) -0.0973(3) 0.0443(15) Uani 1 1 d . . .
H25A H -0.3596 0.3761 -0.0887 0.053 Uiso 1 1 calc R . .
H25B H -0.4255 0.3671 -0.0780 0.053 Uiso 1 1 calc R . .
C26A C -0.3695(3) 0.2969(3) -0.0542(4) 0.0656(19) Uani 1 1 d . . .
H26A H -0.4042 0.2692 -0.0641 0.098 Uiso 1 1 calc R . .
H26B H -0.3508 0.3059 -0.0007 0.098 Uiso 1 1 calc R . .
H26C H -0.3363 0.2809 -0.0692 0.098 Uiso 1 1 calc R . .
C27A C -0.4903(2) 0.3043(2) -0.2038(3) 0.0380(13) Uani 1 1 d . . .
H27A H -0.4780 0.2644 -0.1892 0.046 Uiso 1 1 calc R . .
H27B H -0.5124 0.3056 -0.2589 0.046 Uiso 1 1 calc R . .
C28A C -0.5371(2) 0.3236(3) -0.1693(4) 0.0517(16) Uani 1 1 d U . .
H28A H -0.5171 0.3188 -0.1149 0.078 Uiso 1 1 calc R . .
H28B H -0.5762 0.3006 -0.1895 0.078 Uiso 1 1 calc R . .
H28C H -0.5479 0.3637 -0.1813 0.078 Uiso 1 1 calc R . .
C1B C -0.2197(2) 0.42731(19) -0.1320(3) 0.0272(11) Uani 1 1 d . . .
C2B C -0.1245(2) 0.5629(2) 0.1120(3) 0.0287(12) Uani 1 1 d . . .
C3B C -0.2796(2) 0.49495(18) -0.0863(3) 0.0251(11) Uani 1 1 d . . .
C4B C -0.3404(2) 0.51545(19) -0.0982(3) 0.0293(12) Uani 1 1 d . . .
C5B C -0.3489(2) 0.56007(19) -0.0561(3) 0.0278(12) Uani 1 1 d . . .
H5B H -0.3906 0.5740 -0.0648 0.033 Uiso 1 1 calc R . .
C6B C -0.2951(2) 0.58378(19) -0.0009(3) 0.0286(12) Uani 1 1 d . . .
C7B C -0.2345(2) 0.56318(19) 0.0148(3) 0.0263(11) Uani 1 1 d . . .
C8B C -0.2260(2) 0.51922(19) -0.0297(3) 0.0247(11) Uani 1 1 d . . .
H8B H -0.1841 0.5060 -0.0213 0.030 Uiso 1 1 calc R . .
C9B C -0.4526(2) 0.4980(2) -0.1559(3) 0.0373(13) Uani 1 1 d . . .
H9B1 H -0.4530 0.4860 -0.1077 0.056 Uiso 1 1 calc R . .
H9B2 H -0.4842 0.4758 -0.1962 0.056 Uiso 1 1 calc R . .
H9B3 H -0.4634 0.5384 -0.1637 0.056 Uiso 1 1 calc R . .
C10B C -0.3615(2) 0.6483(2) 0.0322(4) 0.0521(17) Uani 1 1 d . . .
H10D H -0.3832 0.6600 -0.0201 0.078 Uiso 1 1 calc R . .
H10E H -0.3581 0.6808 0.0650 0.078 Uiso 1 1 calc R . .
H10F H -0.3862 0.6180 0.0432 0.078 Uiso 1 1 calc R . .
C11B C -0.0750(2) 0.59671(19) 0.1738(3) 0.0272(11) Uani 1 1 d . . .
C12B C -0.01423(19) 0.57120(18) 0.2046(3) 0.0226(10) Uani 1 1 d . . .
H12B H -0.0096 0.5344 0.1872 0.027 Uiso 1 1 calc R . .
C13B C 0.04015(19) 0.59603(18) 0.2592(2) 0.0198(10) Uani 1 1 d . . .
C14B C 0.0318(2) 0.65113(19) 0.2836(3) 0.0262(11) Uani 1 1 d . . .
C15B C -0.0283(2) 0.67722(19) 0.2555(3) 0.0241(11) Uani 1 1 d . . .
H15B H -0.0337 0.7135 0.2737 0.029 Uiso 1 1 calc R . .
C16B C -0.08095(19) 0.65007(19) 0.2005(3) 0.0237(11) Uani 1 1 d . F .
C17B C -0.1540(2) 0.7234(2) 0.2089(3) 0.0355(13) Uani 1 1 d . F .
H17C H -0.1370 0.7582 0.1946 0.043 Uiso 1 1 calc R . .
H17D H -0.1340 0.7193 0.2640 0.043 Uiso 1 1 calc R . .
C18B C -0.2264(2) 0.7268(2) 0.1826(3) 0.0403(14) Uani 1 1 d DU . .
H18B H -0.2412 0.7169 0.1284 0.048 Uiso 1 1 calc R E 1
C19B C -0.2530(11) 0.6796(8) 0.2126(10) 0.050(4) Uani 0.418(11) 1 d PDU F 1
H193 H -0.2371 0.6431 0.2014 0.060 Uiso 0.418(11) 1 calc PR F 1
H194 H -0.3004 0.6797 0.1867 0.060 Uiso 0.418(11) 1 calc PR F 1
C20B C -0.2357(8) 0.6836(8) 0.2947(9) 0.075(5) Uani 0.418(11) 1 d PDU F 1
H204 H -0.2058 0.6529 0.3200 0.112 Uiso 0.418(11) 1 calc PR F 1
H205 H -0.2746 0.6800 0.3051 0.112 Uiso 0.418(11) 1 calc PR F 1
H206 H -0.2154 0.7204 0.3130 0.112 Uiso 0.418(11) 1 calc PR F 1
C19E C -0.2490(7) 0.6917(5) 0.2362(8) 0.046(3) Uani 0.582(11) 1 d PDU F 2
H19C H -0.2350 0.7125 0.2842 0.055 Uiso 0.582(11) 1 calc PR F 2
H19D H -0.2966 0.6920 0.2146 0.055 Uiso 0.582(11) 1 calc PR F 2
C20E C -0.2284(5) 0.6320(4) 0.2536(7) 0.063(3) Uani 0.582(11) 1 d PDU F 2
H20G H -0.2437 0.6097 0.2074 0.094 Uiso 0.582(11) 1 calc PR F 2
H20H H -0.2463 0.6164 0.2881 0.094 Uiso 0.582(11) 1 calc PR F 2
H20I H -0.1814 0.6303 0.2769 0.094 Uiso 0.582(11) 1 calc PR F 2
C21B C -0.2469(2) 0.7878(2) 0.1801(4) 0.0483(16) Uani 1 1 d . F .
H21A H -0.2298 0.8094 0.1482 0.058 Uiso 1 1 calc R . .
H21B H -0.2274 0.8038 0.2312 0.058 Uiso 1 1 calc R . .
C22B C -0.3193(2) 0.7969(2) 0.1506(3) 0.0485(16) Uani 1 1 d . . .
H22A H -0.3388 0.7848 0.0982 0.073 Uiso 1 1 calc R F .
H22B H -0.3284 0.8372 0.1542 0.073 Uiso 1 1 calc R . .
H22C H -0.3372 0.7744 0.1803 0.073 Uiso 1 1 calc R . .
C23B C 0.0776(2) 0.73257(19) 0.3608(3) 0.0339(13) Uani 1 1 d . . .
H23C H 0.0479 0.7305 0.3869 0.041 Uiso 1 1 calc R . .
H23D H 0.0595 0.7593 0.3183 0.041 Uiso 1 1 calc R . .
C24B C 0.1428(3) 0.7528(3) 0.4138(4) 0.0558(16) Uani 1 1 d U . .
H24B H 0.1721 0.7510 0.3863 0.067 Uiso 1 1 calc R . .
C25B C 0.1305(4) 0.7070(4) 0.5249(5) 0.0932(19) Uani 1 1 d U . .
H25C H 0.1252 0.7440 0.5450 0.140 Uiso 1 1 calc R . .
H25D H 0.1511 0.6804 0.5663 0.140 Uiso 1 1 calc R . .
H25E H 0.0883 0.6922 0.4924 0.140 Uiso 1 1 calc R . .
C26B C 0.1708(3) 0.7136(3) 0.4816(4) 0.0820(18) Uani 1 1 d U . .
H26D H 0.1779 0.6756 0.4643 0.098 Uiso 1 1 calc R . .
H26E H 0.2131 0.7287 0.5151 0.098 Uiso 1 1 calc R . .
C27B C 0.1346(3) 0.8192(3) 0.4302(5) 0.082(2) Uani 1 1 d U . .
H27C H 0.1095 0.8385 0.3823 0.099 Uiso 1 1 calc R . .
H27D H 0.1098 0.8219 0.4623 0.099 Uiso 1 1 calc R . .
C28B C 0.1954(4) 0.8487(3) 0.4666(5) 0.090(3) Uani 1 1 d U . .
H28D H 0.2184 0.8325 0.5164 0.135 Uiso 1 1 calc R . .
H28E H 0.1873 0.8891 0.4711 0.135 Uiso 1 1 calc R . .
H28F H 0.2213 0.8442 0.4367 0.135 Uiso 1 1 calc R . .
C1C C 0.09909(19) 0.56163(19) 0.2838(2) 0.0227(11) Uani 1 1 d . . .
C2C C 0.25402(19) 0.41325(18) 0.2199(2) 0.0187(10) Uani 1 1 d . . .
C3C C 0.21745(19) 0.56758(18) 0.3219(3) 0.0208(10) Uani 1 1 d . . .
C4C C 0.2709(2) 0.60110(18) 0.3630(3) 0.0223(10) Uani 1 1 d . . .
C5C C 0.3319(2) 0.58507(18) 0.3687(3) 0.0236(11) Uani 1 1 d . . .
H5C H 0.3680 0.6080 0.3959 0.028 Uiso 1 1 calc R . .
C6C C 0.33971(19) 0.53562(19) 0.3345(3) 0.0242(11) Uani 1 1 d . . .
C7C C 0.2869(2) 0.50161(18) 0.2931(3) 0.0212(10) Uani 1 1 d . . .
C8C C 0.22638(19) 0.51839(17) 0.2884(2) 0.0185(10) Uani 1 1 d . . .
H8C H 0.1903 0.4954 0.2613 0.022 Uiso 1 1 calc R . .
C9C C 0.3083(2) 0.6885(2) 0.4265(3) 0.0425(15) Uani 1 1 d . . .
H9C1 H 0.3394 0.6707 0.4718 0.064 Uiso 1 1 calc R . .
H9C2 H 0.2915 0.7232 0.4400 0.064 Uiso 1 1 calc R . .
H9C3 H 0.3295 0.6980 0.3926 0.064 Uiso 1 1 calc R . .
C10C C 0.4512(2) 0.5531(2) 0.3669(3) 0.0419(15) Uani 1 1 d . . .
H10G H 0.4422 0.5892 0.3396 0.063 Uiso 1 1 calc R . .
H10H H 0.4889 0.5351 0.3629 0.063 Uiso 1 1 calc R . .
H10I H 0.4597 0.5601 0.4197 0.063 Uiso 1 1 calc R . .
C11C C 0.27275(19) 0.36917(17) 0.1754(3) 0.0200(10) Uani 1 1 d . . .
C12C C 0.2210(2) 0.34127(17) 0.1212(3) 0.0217(10) Uani 1 1 d . . .
H12C H 0.1790 0.3546 0.1123 0.026 Uiso 1 1 calc R . .
C13C C 0.2268(2) 0.29577(18) 0.0797(3) 0.0251(11) Uani 1 1 d . . .
C14C C 0.2889(2) 0.27714(18) 0.0924(3) 0.0250(11) Uani 1 1 d . . .
C15C C 0.34232(19) 0.30415(19) 0.1434(3) 0.0251(11) Uani 1 1 d . . .
H15C H 0.3842 0.2917 0.1505 0.030 Uiso 1 1 calc R . .
C16C C 0.3337(2) 0.35030(18) 0.1848(3) 0.0262(11) Uani 1 1 d . . .
C17C C 0.4488(2) 0.3587(2) 0.2534(3) 0.0306(12) Uani 1 1 d . . .
H17E H 0.4590 0.3617 0.2084 0.037 Uiso 1 1 calc R . .
H17F H 0.4532 0.3185 0.2696 0.037 Uiso 1 1 calc R . .
C18C C 0.4938(2) 0.3964(2) 0.3161(3) 0.0333(13) Uani 1 1 d . . .
H18C H 0.4844 0.4368 0.2994 0.040 Uiso 1 1 calc R . .
C19C C 0.4843(2) 0.3902(2) 0.3882(3) 0.0385(14) Uani 1 1 d . . .
H19A H 0.4387 0.3981 0.3777 0.046 Uiso 1 1 calc R . .
H19B H 0.5100 0.4201 0.4230 0.046 Uiso 1 1 calc R . .
C20C C 0.5020(3) 0.3319(2) 0.4299(4) 0.0581(18) Uani 1 1 d . . .
H20A H 0.4748 0.3020 0.3980 0.087 Uiso 1 1 calc R . .
H20B H 0.4950 0.3340 0.4766 0.087 Uiso 1 1 calc R . .
H20C H 0.5472 0.3232 0.4412 0.087 Uiso 1 1 calc R . .
C21C C 0.5632(2) 0.3835(2) 0.3246(3) 0.0474(16) Uani 1 1 d . . .
H21C H 0.5665 0.3885 0.2756 0.057 Uiso 1 1 calc R . .
H21D H 0.5734 0.3434 0.3399 0.057 Uiso 1 1 calc R . .
C22C C 0.6134(3) 0.4228(3) 0.3835(4) 0.067(2) Uani 1 1 d . . .
H22D H 0.5987 0.4623 0.3748 0.100 Uiso 1 1 calc R . .
H22E H 0.6549 0.4195 0.3788 0.100 Uiso 1 1 calc R . .
H22F H 0.6183 0.4112 0.4339 0.100 Uiso 1 1 calc R . .
C23C C 0.3538(2) 0.2008(2) 0.0722(3) 0.0359(14) Uani 1 1 d . . .
H23E H 0.3771 0.1990 0.1272 0.043 Uiso 1 1 calc R . .
H23F H 0.3811 0.2211 0.0507 0.043 Uiso 1 1 calc R . .
C24C C 0.3383(2) 0.14101(19) 0.0394(3) 0.0295(12) Uani 1 1 d . . .
H24C H 0.3055 0.1451 -0.0128 0.035 Uiso 1 1 calc R . .
C25C C 0.3072(2) 0.1055(2) 0.0828(3) 0.0380(13) Uani 1 1 d . . .
H25F H 0.2704 0.1271 0.0849 0.046 Uiso 1 1 calc R . .
H25G H 0.2901 0.0701 0.0545 0.046 Uiso 1 1 calc R . .
C26C C 0.3514(3) 0.0896(3) 0.1620(4) 0.0653(19) Uani 1 1 d . . .
H26F H 0.3851 0.0641 0.1606 0.098 Uiso 1 1 calc R . .
H26G H 0.3266 0.0705 0.1868 0.098 Uiso 1 1 calc R . .
H26H H 0.3711 0.1241 0.1899 0.098 Uiso 1 1 calc R . .
C27C C 0.3973(2) 0.1145(2) 0.0338(3) 0.0389(14) Uani 1 1 d . . .
H27E H 0.4303 0.1088 0.0848 0.047 Uiso 1 1 calc R . .
H27F H 0.4151 0.1411 0.0073 0.047 Uiso 1 1 calc R . .
C28C C 0.3835(2) 0.0578(2) -0.0071(3) 0.0360(13) Uani 1 1 d . . .
H28G H 0.3726 0.0294 0.0229 0.054 Uiso 1 1 calc R . .
H28H H 0.4216 0.0453 -0.0152 0.054 Uiso 1 1 calc R . .
H28I H 0.3475 0.0622 -0.0555 0.054 Uiso 1 1 calc R . .
F1 F 0.56795(17) 0.26298(18) 0.60544(19) 0.0787(13) Uani 1 1 d . . .
F2 F 0.5884(2) 0.1731(3) 0.5811(3) 0.120(2) Uani 1 1 d . . .
F3 F 0.58813(14) 0.19499(15) 0.69226(19) 0.0597(10) Uani 1 1 d . . .
F4 F 0.48921(17) 0.20991(19) 0.52380(19) 0.0848(15) Uani 1 1 d . . .
F5 F 0.48978(14) 0.22957(14) 0.6368(2) 0.0593(10) Uani 1 1 d . . .
F6 F 0.50803(16) 0.14131(15) 0.61102(19) 0.0641(10) Uani 1 1 d . . .
N7 N 0.04873(16) 0.37907(15) 0.1127(2) 0.0231(9) Uani 1 1 d . . .
N1A N 0.16395(16) 0.23045(16) -0.0225(2) 0.0272(10) Uani 1 1 d . . .
H1A H 0.2010 0.2210 -0.0241 0.033 Uiso 1 1 calc R . .
N2A N -0.06810(16) 0.22774(16) -0.1780(2) 0.0251(9) Uani 1 1 d . . .
H2A H -0.0996 0.2073 -0.2095 0.030 Uiso 1 1 calc R . .
N1B N -0.27367(16) 0.44749(15) -0.1284(2) 0.0251(9) Uani 1 1 d . . .
H1B H -0.3094 0.4294 -0.1551 0.030 Uiso 1 1 calc R . .
N2B N -0.18158(16) 0.58792(16) 0.0733(2) 0.0281(10) Uani 1 1 d . . .
H2B H -0.1864 0.6231 0.0857 0.034 Uiso 1 1 calc R . .
N1C N 0.15672(16) 0.58933(15) 0.3125(2) 0.0245(9) Uani 1 1 d . . .
H1C H 0.1558 0.6247 0.3267 0.029 Uiso 1 1 calc R . .
N2C N 0.29737(16) 0.45383(15) 0.2567(2) 0.0235(9) Uani 1 1 d . . .
H2C H 0.3364 0.4496 0.2578 0.028 Uiso 1 1 calc R . .
O1A O 0.11345(14) 0.28511(14) 0.03512(19) 0.0339(9) Uani 1 1 d . . .
O2A O -0.04300(14) 0.31317(14) -0.1208(2) 0.0350(9) Uani 1 1 d . . .
O3A O 0.17498(13) 0.12779(13) -0.07240(19) 0.0315(8) Uani 1 1 d . . .
O4A O -0.05449(14) 0.12656(13) -0.22962(19) 0.0345(9) Uani 1 1 d . . .
O5A O -0.19847(14) 0.20762(14) -0.2411(2) 0.0363(8) Uani 1 1 d U . .
O6A O -0.33422(13) 0.35364(13) -0.20450(19) 0.0313(8) Uani 1 1 d . . .
O1B O -0.16800(14) 0.45275(13) -0.10776(19) 0.0329(8) Uani 1 1 d . . .
O2B O -0.11036(15) 0.51498(14) 0.0974(2) 0.0448(11) Uani 1 1 d . . .
O3B O -0.39070(14) 0.48888(13) -0.15582(19) 0.0333(9) Uani 1 1 d . . .
O4B O -0.29915(14) 0.62794(14) 0.0445(2) 0.0360(9) Uani 1 1 d . . .
O5B O -0.14050(14) 0.67392(13) 0.17286(19) 0.0338(9) Uani 1 1 d . . .
O6B O 0.08562(13) 0.67684(13) 0.33397(18) 0.0293(8) Uani 1 1 d . . .
O1C O 0.09574(13) 0.50960(12) 0.27274(18) 0.0279(8) Uani 1 1 d . . .
O2C O 0.20104(14) 0.41099(13) 0.22132(19) 0.0301(8) Uani 1 1 d . . .
O3C O 0.25748(14) 0.65047(13) 0.39078(19) 0.0319(8) Uani 1 1 d . . .
O4C O 0.39753(13) 0.51656(13) 0.33588(18) 0.0285(8) Uani 1 1 d . . .
O5C O 0.38473(13) 0.37860(13) 0.23726(18) 0.0279(8) Uani 1 1 d . . .
O6C O 0.29302(13) 0.23023(13) 0.05323(19) 0.0299(8) Uani 1 1 d . . .
P1 P 0.53868(6) 0.20196(7) 0.60753(8) 0.0430(4) 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'
P P 0.1023 0.0942 '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'
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_3
N7 C1 C2 119.9(4) .
N7 C1 H1 120.1 .
C2 C1 H1 120.1 .
C1 C2 C3 121.6(4) .
C1 C2 H2 119.2 .
C3 C2 H2 119.2 .
C2 C3 C4 117.0(4) .
C2 C3 C3 122.2(5) 3_565
C4 C3 C3 120.7(5) 3_565
C5 C4 C3 119.6(5) .
C5 C4 H4 120.2 .
C3 C4 H4 120.2 .
N7 C5 C4 120.9(4) .
N7 C5 H5 119.6 .
C4 C5 H5 119.6 .
N7 C7 H7A 109.5 .
N7 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
N7 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
O1A C1A N1A 121.1(4) .
O1A C1A C13C 120.2(4) .
N1A C1A C13C 118.8(4) .
O2A C2A N2A 122.0(4) .
O2A C2A C11A 119.0(4) .
N2A C2A C11A 119.0(4) .
C8A C3A C4A 119.7(4) .
C8A C3A N1A 122.9(4) .
C4A C3A N1A 117.2(4) .
O3A C4A C3A 116.2(4) .
O3A C4A C5A 125.4(4) .
C3A C4A C5A 118.4(4) .
C6A C5A C4A 120.8(4) .
C6A C5A H5A 119.6 .
C4A C5A H5A 119.6 .
O4A C6A C5A 124.3(4) .
O4A C6A C7A 114.4(4) .
C5A C6A C7A 121.3(4) .
C6A C7A C8A 117.2(4) .
C6A C7A N2A 118.9(4) .
C8A C7A N2A 124.0(4) .
C3A C8A C7A 122.4(4) .
C3A C8A H8A 118.8 .
C7A C8A H8A 118.8 .
O3A C9A H9A1 109.5 .
O3A C9A H9A2 109.5 .
H9A1 C9A H9A2 109.5 .
O3A C9A H9A3 109.5 .
H9A1 C9A H9A3 109.5 .
H9A2 C9A H9A3 109.5 .
O4A C10A H10A 109.5 .
O4A C10A H10B 109.5 .
H10A C10A H10B 109.5 .
O4A C10A H10C 109.5 .
H10A C10A H10C 109.5 .
H10B C10A H10C 109.5 .
C12A C11A C16A 115.1(4) .
C12A C11A C2A 114.6(4) .
C16A C11A C2A 129.9(4) .
C13A C12A C11A 125.5(4) .
C13A C12A H12A 117.2 .
C11A C12A H12A 117.2 .
C12A C13A C14A 117.8(4) .
C12A C13A C1B 114.2(4) .
C14A C13A C1B 127.4(4) .
O6A C14A C15A 122.0(4) .
O6A C14A C13A 118.4(4) .
C15A C14A C13A 119.7(4) .
C16A C15A C14A 120.7(4) .
C16A C15A H15A 119.6 .
C14A C15A H15A 119.6 .
O5A C16A C15A 123.5(4) .
O5A C16A C11A 115.6(4) .
C15A C16A C11A 120.9(4) .
O5A C17A C18A 106.3(4) .
O5A C17A H17A 110.5 .
C18A C17A H17A 110.5 .
O5A C17A H17B 110.5 .
C18A C17A H17B 110.5 .
H17A C17A H17B 108.7 .
C19A C18A C17A 110.0(5) .
C19A C18A C21A 102.6(11) .
C17A C18A C21A 109.4(7) .
C19A C18A C21D 124.4(12) .
C17A C18A C21D 103.9(8) .
C21A C18A C21D 22.9(10) .
C19A C18A H18A 111.5 .
C17A C18A H18A 111.5 .
C21A C18A H18A 111.5 .
C21D C18A H18A 94.4 .
C20D C19A C20A 30.6(17) .
C20D C19A C18A 98(2) .
C20A C19A C18A 123.5(10) .
C20D C19A H191 102.4 .
C20A C19A H191 106.4 .
C18A C19A H191 106.4 .
C20D C19A H192 134.6 .
C20A C19A H192 106.4 .
C18A C19A H192 106.4 .
H191 C19A H192 106.5 .
C19A C20A H201 109.5 .
C19A C20A H202 109.5 .
C19A C20A H203 109.5 .
C22A C21A C18A 109.8(11) .
C22A C21A H21E 109.7 .
C18A C21A H21E 109.7 .
C22A C21A H21F 109.7 .
C18A C21A H21F 109.7 .
H21E C21A H21F 108.2 .
C19A C20D H20D 109.5 .
C19A C20D H20E 109.5 .
H20D C20D H20E 109.5 .
C19A C20D H20F 109.5 .
H20D C20D H20F 109.5 .
H20E C20D H20F 109.5 .
C22D C21D C18A 114.1(13) .
C22D C21D H21G 108.7 .
C18A C21D H21G 108.7 .
C22D C21D H21H 108.7 .
C18A C21D H21H 108.7 .
H21G C21D H21H 107.6 .
C21D C22D H22K 109.5 .
C21D C22D H22L 109.5 .
H22K C22D H22L 109.5 .
C21D C22D H22M 109.5 .
H22K C22D H22M 109.5 .
H22L C22D H22M 109.5 .
O6A C23A C24A 108.2(4) .
O6A C23A H23A 110.1 .
C24A C23A H23A 110.1 .
O6A C23A H23B 110.1 .
C24A C23A H23B 110.1 .
H23A C23A H23B 108.4 .
C25A C24A C27A 115.5(5) .
C25A C24A C23A 112.7(4) .
C27A C24A C23A 107.8(4) .
C25A C24A H24A 106.8 .
C27A C24A H24A 106.8 .
C23A C24A H24A 106.8 .
C26A C25A C24A 114.5(5) .
C26A C25A H25A 108.6 .
C24A C25A H25A 108.6 .
C26A C25A H25B 108.6 .
C24A C25A H25B 108.6 .
H25A C25A H25B 107.6 .
C25A C26A H26A 109.5 .
C25A C26A H26B 109.5 .
H26A C26A H26B 109.5 .
C25A C26A H26C 109.5 .
H26A C26A H26C 109.5 .
H26B C26A H26C 109.5 .
C24A C27A C28A 113.6(5) .
C24A C27A H27A 108.9 .
C28A C27A H27A 108.9 .
C24A C27A H27B 108.9 .
C28A C27A H27B 108.9 .
H27A C27A H27B 107.7 .
C27A C28A H28A 109.5 .
C27A C28A H28B 109.5 .
H28A C28A H28B 109.5 .
C27A C28A H28C 109.5 .
H28A C28A H28C 109.5 .
H28B C28A H28C 109.5 .
O1B C1B N1B 123.9(4) .
O1B C1B C13A 118.1(4) .
N1B C1B C13A 118.0(4) .
O2B C2B N2B 123.2(4) .
O2B C2B C11B 119.0(4) .
N2B C2B C11B 117.7(4) .
C4B C3B C8B 119.1(4) .
C4B C3B N1B 119.2(4) .
C8B C3B N1B 121.6(4) .
C3B C4B C5B 121.3(4) .
C3B C4B O3B 115.1(4) .
C5B C4B O3B 123.6(4) .
C6B C5B C4B 118.5(4) .
C6B C5B H5B 120.7 .
C4B C5B H5B 120.7 .
C7B C6B C5B 122.0(4) .
C7B C6B O4B 115.5(4) .
C5B C6B O4B 122.4(4) .
C6B C7B C8B 119.1(4) .
C6B C7B N2B 119.5(4) .
C8B C7B N2B 121.3(4) .
C3B C8B C7B 119.8(4) .
C3B C8B H8B 120.1 .
C7B C8B H8B 120.1 .
O3B C9B H9B1 109.5 .
O3B C9B H9B2 109.5 .
H9B1 C9B H9B2 109.5 .
O3B C9B H9B3 109.5 .
H9B1 C9B H9B3 109.5 .
H9B2 C9B H9B3 109.5 .
O4B C10B H10D 109.5 .
O4B C10B H10E 109.5 .
H10D C10B H10E 109.5 .
O4B C10B H10F 109.5 .
H10D C10B H10F 109.5 .
H10E C10B H10F 109.5 .
C16B C11B C12B 116.8(4) .
C16B C11B C2B 128.7(4) .
C12B C11B C2B 114.4(4) .
C13B C12B C11B 124.7(4) .
C13B C12B H12B 117.6 .
C11B C12B H12B 117.6 .
C12B C13B C14B 116.3(4) .
C12B C13B C1C 115.7(4) .
C14B C13B C1C 128.0(4) .
O6B C14B C15B 123.0(4) .
O6B C14B C13B 116.5(4) .
C15B C14B C13B 120.5(4) .
C14B C15B C16B 120.4(4) .
C14B C15B H15B 119.8 .
C16B C15B H15B 119.8 .
O5B C16B C11B 116.9(4) .
O5B C16B C15B 121.8(4) .
C11B C16B C15B 121.3(4) .
O5B C17B C18B 106.5(4) .
O5B C17B H17C 110.4 .
C18B C17B H17C 110.4 .
O5B C17B H17D 110.4 .
C18B C17B H17D 110.4 .
H17C C17B H17D 108.6 .
C19B C18B C21B 123.9(10) .
C19B C18B C17B 112.2(10) .
C21B C18B C17B 110.0(4) .
C19B C18B C19E 19.2(9) .
C21B C18B C19E 110.4(6) .
C17B C18B C19E 109.8(7) .
C19B C18B H18B 102.5 .
C21B C18B H18B 102.5 .
C17B C18B H18B 102.5 .
C19E C18B H18B 120.9 .
C18B C19B C20B 113.3(14) .
C18B C19B H193 108.9 .
C20B C19B H193 108.9 .
C18B C19B H194 108.9 .
C20B C19B H194 108.9 .
H193 C19B H194 107.7 .
C20E C19E C18B 119.9(11) .
C20E C19E H19C 107.3 .
C18B C19E H19C 107.3 .
C20E C19E H19D 107.3 .
C18B C19E H19D 107.3 .
H19C C19E H19D 106.9 .
C19E C20E H20G 109.5 .
C19E C20E H20H 109.5 .
H20G C20E H20H 109.5 .
C19E C20E H20I 109.5 .
H20G C20E H20I 109.5 .
H20H C20E H20I 109.5 .
C18B C21B C22B 114.8(4) .
C18B C21B H21A 108.6 .
C22B C21B H21A 108.6 .
C18B C21B H21B 108.6 .
C22B C21B H21B 108.6 .
H21A C21B H21B 107.5 .
C21B C22B H22A 109.5 .
C21B C22B H22B 109.5 .
H22A C22B H22B 109.5 .
C21B C22B H22C 109.5 .
H22A C22B H22C 109.5 .
H22B C22B H22C 109.5 .
O6B C23B C24B 107.8(4) .
O6B C23B H23C 110.2 .
C24B C23B H23C 110.2 .
O6B C23B H23D 110.2 .
C24B C23B H23D 110.2 .
H23C C23B H23D 108.5 .
C23B C24B C26B 111.3(6) .
C23B C24B C27B 106.3(4) .
C26B C24B C27B 116.9(6) .
C23B C24B H24B 107.3 .
C26B C24B H24B 107.3 .
C27B C24B H24B 107.3 .
C26B C25B H25C 109.5 .
C26B C25B H25D 109.5 .
H25C C25B H25D 109.5 .
C26B C25B H25E 109.5 .
H25C C25B H25E 109.5 .
H25D C25B H25E 109.5 .
C25B C26B C24B 114.6(6) .
C25B C26B H26D 108.6 .
C24B C26B H26D 108.6 .
C25B C26B H26E 108.6 .
C24B C26B H26E 108.6 .
H26D C26B H26E 107.6 .
C28B C27B C24B 113.3(6) .
C28B C27B H27C 108.9 .
C24B C27B H27C 108.9 .
C28B C27B H27D 108.9 .
C24B C27B H27D 108.9 .
H27C C27B H27D 107.7 .
C27B C28B H28D 109.5 .
C27B C28B H28E 109.5 .
H28D C28B H28E 109.5 .
C27B C28B H28F 109.5 .
H28D C28B H28F 109.5 .
H28E C28B H28F 109.5 .
O1C C1C N1C 121.7(4) .
O1C C1C C13B 120.0(4) .
N1C C1C C13B 118.0(4) .
O2C C2C N2C 122.5(4) .
O2C C2C C11C 118.9(4) .
N2C C2C C11C 118.5(4) .
C8C C3C C4C 119.2(4) .
C8C C3C N1C 123.9(4) .
C4C C3C N1C 116.7(4) .
O3C C4C C5C 124.5(4) .
O3C C4C C3C 115.3(4) .
C5C C4C C3C 120.0(4) .
C6C C5C C4C 119.9(4) .
C6C C5C H5C 120.1 .
C4C C5C H5C 120.1 .
O4C C6C C5C 124.4(4) .
O4C C6C C7C 114.7(4) .
C5C C6C C7C 120.9(4) .
C8C C7C N2C 123.5(4) .
C8C C7C C6C 118.2(4) .
N2C C7C C6C 118.3(4) .
C3C C8C C7C 121.8(4) .
C3C C8C H8C 119.1 .
C7C C8C H8C 119.1 .
O3C C9C H9C1 109.5 .
O3C C9C H9C2 109.5 .
H9C1 C9C H9C2 109.5 .
O3C C9C H9C3 109.5 .
H9C1 C9C H9C3 109.5 .
H9C2 C9C H9C3 109.5 .
O4C C10C H10G 109.5 .
O4C C10C H10H 109.5 .
H10G C10C H10H 109.5 .
O4C C10C H10I 109.5 .
H10G C10C H10I 109.5 .
H10H C10C H10I 109.5 .
C16C C11C C12C 116.5(4) .
C16C C11C C2C 128.9(4) .
C12C C11C C2C 114.4(4) .
C13C C12C C11C 124.3(4) .
C13C C12C H12C 117.9 .
C11C C12C H12C 117.9 .
C12C C13C C14C 117.4(4) .
C12C C13C C1A 114.2(4) .
C14C C13C C1A 128.3(4) .
O6C C14C C15C 122.7(4) .
O6C C14C C13C 116.0(4) .
C15C C14C C13C 121.3(4) .
C14C C15C C16C 119.1(4) .
C14C C15C H15C 120.4 .
C16C C15C H15C 120.4 .
O5C C16C C11C 116.4(4) .
O5C C16C C15C 122.2(4) .
C11C C16C C15C 121.4(4) .
O5C C17C C18C 106.6(4) .
O5C C17C H17E 110.4 .
C18C C17C H17E 110.4 .
O5C C17C H17F 110.4 .
C18C C17C H17F 110.4 .
H17E C17C H17F 108.6 .
C19C C18C C17C 113.1(4) .
C19C C18C C21C 112.9(4) .
C17C C18C C21C 107.8(4) .
C19C C18C H18C 107.6 .
C17C C18C H18C 107.6 .
C21C C18C H18C 107.6 .
C18C C19C C20C 117.8(5) .
C18C C19C H19A 107.9 .
C20C C19C H19A 107.9 .
C18C C19C H19B 107.9 .
C20C C19C H19B 107.9 .
H19A C19C H19B 107.2 .
C19C C20C H20A 109.5 .
C19C C20C H20B 109.5 .
H20A C20C H20B 109.5 .
C19C C20C H20C 109.5 .
H20A C20C H20C 109.5 .
H20B C20C H20C 109.5 .
C18C C21C C22C 112.4(5) .
C18C C21C H21C 109.1 .
C22C C21C H21C 109.1 .
C18C C21C H21D 109.1 .
C22C C21C H21D 109.1 .
H21C C21C H21D 107.9 .
C21C C22C H22D 109.5 .
C21C C22C H22E 109.5 .
H22D C22C H22E 109.5 .
C21C C22C H22F 109.5 .
H22D C22C H22F 109.5 .
H22E C22C H22F 109.5 .
O6C C23C C24C 106.9(3) .
O6C C23C H23E 110.3 .
C24C C23C H23E 110.3 .
O6C C23C H23F 110.3 .
C24C C23C H23F 110.3 .
H23E C23C H23F 108.6 .
C27C C24C C23C 110.0(4) .
C27C C24C C25C 114.8(4) .
C23C C24C C25C 110.6(4) .
C27C C24C H24C 107.0 .
C23C C24C H24C 107.0 .
C25C C24C H24C 107.0 .
C26C C25C C24C 115.3(5) .
C26C C25C H25F 108.4 .
C24C C25C H25F 108.4 .
C26C C25C H25G 108.4 .
C24C C25C H25G 108.4 .
H25F C25C H25G 107.5 .
C25C C26C H26F 109.5 .
C25C C26C H26G 109.5 .
H26F C26C H26G 109.5 .
C25C C26C H26H 109.5 .
H26F C26C H26H 109.5 .
H26G C26C H26H 109.5 .
C24C C27C C28C 113.1(4) .
C24C C27C H27E 109.0 .
C28C C27C H27E 109.0 .
C24C C27C H27F 109.0 .
C28C C27C H27F 109.0 .
H27E C27C H27F 107.8 .
C27C C28C H28G 109.5 .
C27C C28C H28H 109.5 .
H28G C28C H28H 109.5 .
C27C C28C H28I 109.5 .
H28G C28C H28I 109.5 .
H28H C28C H28I 109.5 .
C1 N7 C5 120.8(4) .
C1 N7 C7 118.5(4) .
C5 N7 C7 120.7(4) .
C1A N1A C3A 124.1(4) .
C1A N1A H1A 118.0 .
C3A N1A H1A 118.0 .
C2A N2A C7A 126.5(4) .
C2A N2A H2A 116.8 .
C7A N2A H2A 116.8 .
C1B N1B C3B 127.1(4) .
C1B N1B H1B 116.5 .
C3B N1B H1B 116.5 .
C2B N2B C7B 126.4(4) .
C2B N2B H2B 116.8 .
C7B N2B H2B 116.8 .
C1C N1C C3C 127.3(4) .
C1C N1C H1C 116.3 .
C3C N1C H1C 116.3 .
C2C N2C C7C 127.1(4) .
C2C N2C H2C 116.5 .
C7C N2C H2C 116.5 .
C4A O3A C9A 117.3(3) .
C6A O4A C10A 117.8(3) .
C16A O5A C17A 117.6(4) .
C14A O6A C23A 120.6(4) .
C4B O3B C9B 115.5(4) .
C6B O4B C10B 116.9(3) .
C16B O5B C17B 120.2(3) .
C14B O6B C23B 117.1(3) .
C4C O3C C9C 118.0(3) .
C6C O4C C10C 117.6(4) .
C16C O5C C17C 119.1(3) .
C14C O6C C23C 120.5(3) .
F2 P1 F5 177.9(3) .
F2 P1 F4 91.4(3) .
F5 P1 F4 90.4(2) .
F2 P1 F1 91.3(3) .
F5 P1 F1 89.7(2) .
F4 P1 F1 90.1(2) .
F2 P1 F3 89.4(2) .
F5 P1 F3 88.8(2) .
F4 P1 F3 179.0(3) .
F1 P1 F3 89.30(19) .
F2 P1 F6 90.4(3) .
F5 P1 F6 88.6(2) .
F4 P1 F6 90.26(19) .
F1 P1 F6 178.3(2) .
F3 P1 F6 90.32(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N7 1.337(6) .
C1 C2 1.367(6) .
C1 H1 0.9500 .
C2 C3 1.371(6) .
C2 H2 0.9500 .
C3 C4 1.401(6) .
C3 C3 1.486(9) 3_565
C4 C5 1.372(7) .
C4 H4 0.9500 .
C5 N7 1.339(6) .
C5 H5 0.9500 .
C7 N7 1.477(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C1A O1A 1.244(5) .
C1A N1A 1.377(6) .
C1A C13C 1.497(6) .
C2A O2A 1.227(5) .
C2A N2A 1.356(6) .
C2A C11A 1.498(6) .
C3A C8A 1.378(6) .
C3A C4A 1.406(6) .
C3A N1A 1.416(5) .
C4A O3A 1.356(5) .
C4A C5A 1.407(6) .
C5A C6A 1.380(6) .
C5A H5A 0.9500 .
C6A O4A 1.378(5) .
C6A C7A 1.400(6) .
C7A C8A 1.403(6) .
C7A N2A 1.405(5) .
C8A H8A 0.9500 .
C9A O3A 1.439(5) .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C10A O4A 1.435(5) .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C11A C12A 1.401(6) .
C11A C16A 1.417(6) .
C12A C13A 1.352(6) .
C12A H12A 0.9500 .
C13A C14A 1.400(6) .
C13A C1B 1.522(6) .
C14A O6A 1.366(5) .
C14A C15A 1.393(6) .
C15A C16A 1.381(6) .
C15A H15A 0.9500 .
C16A O5A 1.380(5) .
C17A O5A 1.447(5) .
C17A C18A 1.530(7) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C18A C19A 1.519(8) .
C18A C21A 1.561(13) .
C18A C21D 1.586(14) .
C18A H18A 1.0000 .
C19A C20D 1.499(18) .
C19A C20A 1.513(11) .
C19A H191 0.9900 .
C19A H192 0.9900 .
C20A H201 0.9800 .
C20A H202 0.9800 .
C20A H203 0.9800 .
C21A C22A 1.533(14) .
C21A H21E 0.9900 .
C21A H21F 0.9900 .
C22A H22H 0.9800 .
C22A H22I 0.9800 .
C22A H22J 0.9800 .
C20D H20D 0.9800 .
C20D H20E 0.9800 .
C20D H20F 0.9800 .
C21D C22D 1.477(15) .
C21D H21G 0.9900 .
C21D H21H 0.9900 .
C22D H22K 0.9800 .
C22D H22L 0.9800 .
C22D H22M 0.9800 .
C23A O6A 1.447(5) .
C23A C24A 1.527(7) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A C25A 1.507(8) .
C24A C27A 1.518(6) .
C24A H24A 1.0000 .
C25A C26A 1.475(8) .
C25A H25A 0.9900 .
C25A H25B 0.9900 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C27A C28A 1.525(7) .
C27A H27A 0.9900 .
C27A H27B 0.9900 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C1B O1B 1.233(5) .
C1B N1B 1.337(6) .
C2B O2B 1.235(5) .
C2B N2B 1.350(5) .
C2B C11B 1.509(6) .
C3B C4B 1.388(6) .
C3B C8B 1.402(6) .
C3B N1B 1.422(6) .
C4B C5B 1.390(7) .
C4B O3B 1.394(5) .
C5B C6B 1.387(6) .
C5B H5B 0.9500 .
C6B C7B 1.372(6) .
C6B O4B 1.389(5) .
C7B C8B 1.408(6) .
C7B N2B 1.414(5) .
C8B H8B 0.9500 .
C9B O3B 1.417(5) .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C10B O4B 1.419(5) .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C11B C16B 1.385(6) .
C11B C12B 1.403(6) .
C12B C13B 1.401(6) .
C12B H12B 0.9500 .
C13B C14B 1.418(6) .
C13B C1C 1.472(6) .
C14B O6B 1.369(5) .
C14B C15B 1.395(6) .
C15B C16B 1.406(6) .
C15B H15B 0.9500 .
C16B O5B 1.362(5) .
C17B O5B 1.452(5) .
C17B C18B 1.515(6) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
C18B C19B 1.487(15) .
C18B C21B 1.503(7) .
C18B C19E 1.564(12) .
C18B H18B 1.0000 .
C19B C20B 1.489(17) .
C19B H193 0.9900 .
C19B H194 0.9900 .
C20B H204 0.9800 .
C20B H205 0.9800 .
C20B H206 0.9800 .
C19E C20E 1.477(13) .
C19E H19C 0.9900 .
C19E H19D 0.9900 .
C20E H20G 0.9800 .
C20E H20H 0.9800 .
C20E H20I 0.9800 .
C21B C22B 1.524(7) .
C21B H21A 0.9900 .
C21B H21B 0.9900 .
C22B H22A 0.9800 .
C22B H22B 0.9800 .
C22B H22C 0.9800 .
C23B O6B 1.448(5) .
C23B C24B 1.509(7) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B C26B 1.529(10) .
C24B C27B 1.620(8) .
C24B H24B 1.0000 .
C25B C26B 1.471(10) .
C25B H25C 0.9800 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C26B H26D 0.9900 .
C26B H26E 0.9900 .
C27B C28B 1.454(9) .
C27B H27C 0.9900 .
C27B H27D 0.9900 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C1C O1C 1.240(5) .
C1C N1C 1.367(5) .
C2C O2C 1.211(5) .
C2C N2C 1.356(5) .
C2C C11C 1.513(6) .
C3C C8C 1.381(6) .
C3C C4C 1.404(6) .
C3C N1C 1.410(5) .
C4C O3C 1.364(5) .
C4C C5C 1.392(6) .
C5C C6C 1.385(6) .
C5C H5C 0.9500 .
C6C O4C 1.373(5) .
C6C C7C 1.402(6) .
C7C C8C 1.393(6) .
C7C N2C 1.397(5) .
C8C H8C 0.9500 .
C9C O3C 1.408(5) .
C9C H9C1 0.9800 .
C9C H9C2 0.9800 .
C9C H9C3 0.9800 .
C10C O4C 1.416(5) .
C10C H10G 0.9800 .
C10C H10H 0.9800 .
C10C H10I 0.9800 .
C11C C16C 1.392(6) .
C11C C12C 1.397(6) .
C12C C13C 1.377(6) .
C12C H12C 0.9500 .
C13C C14C 1.399(6) .
C14C O6C 1.364(5) .
C14C C15C 1.383(6) .
C15C C16C 1.409(6) .
C15C H15C 0.9500 .
C16C O5C 1.377(5) .
C17C O5C 1.437(5) .
C17C C18C 1.529(6) .
C17C H17E 0.9900 .
C17C H17F 0.9900 .
C18C C19C 1.506(8) .
C18C C21C 1.544(7) .
C18C H18C 1.0000 .
C19C C20C 1.564(7) .
C19C H19A 0.9900 .
C19C H19B 0.9900 .
C20C H20A 0.9800 .
C20C H20B 0.9800 .
C20C H20C 0.9800 .
C21C C22C 1.562(7) .
C21C H21C 0.9900 .
C21C H21D 0.9900 .
C22C H22D 0.9800 .
C22C H22E 0.9800 .
C22C H22F 0.9800 .
C23C O6C 1.454(5) .
C23C C24C 1.529(6) .
C23C H23E 0.9900 .
C23C H23F 0.9900 .
C24C C27C 1.516(6) .
C24C C25C 1.538(7) .
C24C H24C 1.0000 .
C25C C26C 1.519(8) .
C25C H25F 0.9900 .
C25C H25G 0.9900 .
C26C H26F 0.9800 .
C26C H26G 0.9800 .
C26C H26H 0.9800 .
C27C C28C 1.522(7) .
C27C H27E 0.9900 .
C27C H27F 0.9900 .
C28C H28G 0.9800 .
C28C H28H 0.9800 .
C28C H28I 0.9800 .
F1 P1 1.588(4) .
F2 P1 1.562(4) .
F3 P1 1.597(3) .
F4 P1 1.585(4) .
F5 P1 1.569(4) .
F6 P1 1.600(4) .
N1A H1A 0.8800 .
N2A H2A 0.8800 .
N1B H1B 0.8800 .
N2B H2B 0.8800 .
N1C H1C 0.8800 .
N2C H2C 0.8800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N7 C1 C2 C3 1.8(7) . .
C1 C2 C3 C4 -4.2(7) . .
C1 C2 C3 C3 178.0(5) . 3_565
C2 C3 C4 C5 4.1(7) . .
C3 C3 C4 C5 -178.1(5) 3_565 .
C3 C4 C5 N7 -1.6(8) . .
C8A C3A C4A O3A 177.2(4) . .
N1A C3A C4A O3A 2.4(7) . .
C8A C3A C4A C5A -3.9(7) . .
N1A C3A C4A C5A -178.7(4) . .
O3A C4A C5A C6A -179.1(5) . .
C3A C4A C5A C6A 2.1(7) . .
C4A C5A C6A O4A -179.9(5) . .
C4A C5A C6A C7A -1.9(8) . .
O4A C6A C7A C8A -178.4(4) . .
C5A C6A C7A C8A 3.4(7) . .
O4A C6A C7A N2A 1.5(7) . .
C5A C6A C7A N2A -176.7(4) . .
C4A C3A C8A C7A 5.7(7) . .
N1A C3A C8A C7A -179.9(4) . .
C6A C7A C8A C3A -5.3(7) . .
N2A C7A C8A C3A 174.8(4) . .
O2A C2A C11A C12A 2.2(7) . .
N2A C2A C11A C12A -179.8(4) . .
O2A C2A C11A C16A -170.5(5) . .
N2A C2A C11A C16A 7.5(8) . .
C16A C11A C12A C13A 1.1(7) . .
C2A C11A C12A C13A -172.7(5) . .
C11A C12A C13A C14A 2.0(8) . .
C11A C12A C13A C1B 173.8(4) . .
C12A C13A C14A O6A 176.5(4) . .
C1B C13A C14A O6A 5.8(7) . .
C12A C13A C14A C15A -5.1(7) . .
C1B C13A C14A C15A -175.7(5) . .
O6A C14A C15A C16A -176.4(5) . .
C13A C14A C15A C16A 5.2(8) . .
C14A C15A C16A O5A 178.2(5) . .
C14A C15A C16A C11A -2.0(8) . .
C12A C11A C16A O5A 178.8(4) . .
C2A C11A C16A O5A -8.6(8) . .
C12A C11A C16A C15A -1.1(7) . .
C2A C11A C16A C15A 171.6(5) . .
O5A C17A C18A C19A 70.5(6) . .
O5A C17A C18A C21A -177.6(11) . .
O5A C17A C18A C21D -154.3(12) . .
C17A C18A C19A C20D 77.9(19) . .
C21A C18A C19A C20D -38(2) . .
C21D C18A C19A C20D -46(2) . .
C17A C18A C19A C20A 60.0(11) . .
C21A C18A C19A C20A -56.3(12) . .
C21D C18A C19A C20A -64.0(15) . .
C19A C18A C21A C22A -65.1(13) . .
C17A C18A C21A C22A 178.2(11) . .
C21D C18A C21A C22A 98(3) . .
C19A C18A C21D C22D -57(2) . .
C17A C18A C21D C22D 175.9(14) . .
C21A C18A C21D C22D -77(3) . .
O6A C23A C24A C25A -60.9(5) . .
O6A C23A C24A C27A 170.6(4) . .
C27A C24A C25A C26A 64.0(6) . .
C23A C24A C25A C26A -60.5(6) . .
C25A C24A C27A C28A 50.7(6) . .
C23A C24A C27A C28A 177.6(5) . .
C12A C13A C1B O1B 9.3(7) . .
C14A C13A C1B O1B -179.8(5) . .
C12A C13A C1B N1B -171.0(4) . .
C14A C13A C1B N1B -0.1(7) . .
C8B C3B C4B C5B 1.1(7) . .
N1B C3B C4B C5B 177.0(4) . .
C8B C3B C4B O3B 179.8(4) . .
N1B C3B C4B O3B -4.3(7) . .
C3B C4B C5B C6B -0.4(7) . .
O3B C4B C5B C6B -179.0(4) . .
C4B C5B C6B C7B -2.4(8) . .
C4B C5B C6B O4B -179.1(4) . .
C5B C6B C7B C8B 4.5(8) . .
O4B C6B C7B C8B -178.6(4) . .
C5B C6B C7B N2B -178.0(4) . .
O4B C6B C7B N2B -1.1(7) . .
C4B C3B C8B C7B 1.0(7) . .
N1B C3B C8B C7B -174.9(4) . .
C6B C7B C8B C3B -3.7(7) . .
N2B C7B C8B C3B 178.9(4) . .
O2B C2B C11B C16B -178.3(5) . .
N2B C2B C11B C16B 4.3(8) . .
O2B C2B C11B C12B 5.7(7) . .
N2B C2B C11B C12B -171.7(4) . .
C16B C11B C12B C13B -0.7(7) . .
C2B C11B C12B C13B 175.9(4) . .
C11B C12B C13B C14B -0.5(7) . .
C11B C12B C13B C1C 179.9(4) . .
C12B C13B C14B O6B -176.6(4) . .
C1C C13B C14B O6B 2.9(7) . .
C12B C13B C14B C15B 2.1(7) . .
C1C C13B C14B C15B -178.4(4) . .
O6B C14B C15B C16B 176.1(4) . .
C13B C14B C15B C16B -2.5(7) . .
C12B C11B C16B O5B -177.4(4) . .
C2B C11B C16B O5B 6.6(8) . .
C12B C11B C16B C15B 0.3(7) . .
C2B C11B C16B C15B -175.7(5) . .
C14B C15B C16B O5B 178.9(4) . .
C14B C15B C16B C11B 1.2(7) . .
O5B C17B C18B C19B 68.7(10) . .
O5B C17B C18B C21B -149.2(5) . .
O5B C17B C18B C19E 89.1(7) . .
C21B C18B C19B C20B -67(2) . .
C17B C18B C19B C20B 68.9(19) . .
C19E C18B C19B C20B -18(3) . .
C19B C18B C19E C20E 49(4) . .
C21B C18B C19E C20E -173.6(10) . .
C17B C18B C19E C20E -52.1(14) . .
C19B C18B C21B C22B -46.1(12) . .
C17B C18B C21B C22B 177.0(5) . .
C19E C18B C21B C22B -61.6(9) . .
O6B C23B C24B C26B -62.1(6) . .
O6B C23B C24B C27B 169.5(5) . .
C23B C24B C26B C25B -57.6(8) . .
C27B C24B C26B C25B 64.8(9) . .
C23B C24B C27B C28B -166.9(7) . .
C26B C24B C27B C28B 68.2(9) . .
C12B C13B C1C O1C -19.4(7) . .
C14B C13B C1C O1C 161.1(5) . .
C12B C13B C1C N1C 154.9(4) . .
C14B C13B C1C N1C -24.6(7) . .
C8C C3C C4C O3C 176.5(4) . .
N1C C3C C4C O3C 1.6(6) . .
C8C C3C C4C C5C 1.0(7) . .
N1C C3C C4C C5C -173.9(4) . .
O3C C4C C5C C6C -176.0(4) . .
C3C C4C C5C C6C -0.8(7) . .
C4C C5C C6C O4C 179.1(4) . .
C4C C5C C6C C7C 0.9(7) . .
O4C C6C C7C C8C -179.4(4) . .
C5C C6C C7C C8C -1.0(7) . .
O4C C6C C7C N2C -1.6(6) . .
C5C C6C C7C N2C 176.8(4) . .
C4C C3C C8C C7C -1.2(7) . .
N1C C3C C8C C7C 173.3(4) . .
N2C C7C C8C C3C -176.5(4) . .
C6C C7C C8C C3C 1.2(7) . .
O2C C2C C11C C16C -155.3(5) . .
N2C C2C C11C C16C 24.7(7) . .
O2C C2C C11C C12C 19.7(6) . .
N2C C2C C11C C12C -160.2(4) . .
C16C C11C C12C C13C 2.7(7) . .
C2C C11C C12C C13C -173.0(4) . .
C11C C12C C13C C14C -1.0(7) . .
C11C C12C C13C C1A 175.1(4) . .
O1A C1A C13C C12C -9.3(7) . .
N1A C1A C13C C12C 169.9(4) . .
O1A C1A C13C C14C 166.3(5) . .
N1A C1A C13C C14C -14.6(8) . .
C12C C13C C14C O6C 176.8(4) . .
C1A C13C C14C O6C 1.4(8) . .
C12C C13C C14C C15C -1.4(7) . .
C1A C13C C14C C15C -176.8(5) . .
O6C C14C C15C C16C -176.3(5) . .
C13C C14C C15C C16C 1.8(7) . .
C12C C11C C16C O5C 178.8(4) . .
C2C C11C C16C O5C -6.3(7) . .
C12C C11C C16C C15C -2.2(7) . .
C2C C11C C16C C15C 172.8(4) . .
C14C C15C C16C O5C 179.1(4) . .
C14C C15C C16C C11C 0.1(7) . .
O5C C17C C18C C19C 64.7(5) . .
O5C C17C C18C C21C -169.8(4) . .
C17C C18C C19C C20C 66.5(6) . .
C21C C18C C19C C20C -56.2(6) . .
C19C C18C C21C C22C -58.4(6) . .
C17C C18C C21C C22C 176.0(5) . .
O6C C23C C24C C27C 161.4(4) . .
O6C C23C C24C C25C -70.8(5) . .
C27C C24C C25C C26C 56.0(6) . .
C23C C24C C25C C26C -69.2(6) . .
C23C C24C C27C C28C -173.0(5) . .
C25C C24C C27C C28C 61.5(6) . .
C2 C1 N7 C5 1.0(7) . .
C2 C1 N7 C7 -178.8(4) . .
C4 C5 N7 C1 -1.0(7) . .
C4 C5 N7 C7 178.8(5) . .
O1A C1A N1A C3A 0.3(7) . .
C13C C1A N1A C3A -178.8(4) . .
C8A C3A N1A C1A 31.4(7) . .
C4A C3A N1A C1A -154.0(5) . .
O2A C2A N2A C7A 6.7(8) . .
C11A C2A N2A C7A -171.3(4) . .
C6A C7A N2A C2A -179.5(5) . .
C8A C7A N2A C2A 0.4(8) . .
O1B C1B N1B C3B -11.8(8) . .
C13A C1B N1B C3B 168.6(4) . .
C4B C3B N1B C1B 169.9(5) . .
C8B C3B N1B C1B -14.3(7) . .
O2B C2B N2B C7B 4.2(8) . .
C11B C2B N2B C7B -178.5(5) . .
C6B C7B N2B C2B 156.4(5) . .
C8B C7B N2B C2B -26.1(8) . .
O1C C1C N1C C3C 11.3(7) . .
C13B C1C N1C C3C -163.0(4) . .
C8C C3C N1C C1C 14.8(7) . .
C4C C3C N1C C1C -170.6(4) . .
O2C C2C N2C C7C -8.1(7) . .
C11C C2C N2C C7C 171.9(4) . .
C8C C7C N2C C2C -8.7(7) . .
C6C C7C N2C C2C 173.7(4) . .
C3A C4A O3A C9A -172.6(4) . .
C5A C4A O3A C9A 8.5(7) . .
C5A C6A O4A C10A -0.2(7) . .
C7A C6A O4A C10A -178.3(4) . .
C15A C16A O5A C17A -2.0(7) . .
C11A C16A O5A C17A 178.2(4) . .
C18A C17A O5A C16A -171.2(4) . .
C15A C14A O6A C23A 19.0(7) . .
C13A C14A O6A C23A -162.6(4) . .
C24A C23A O6A C14A 151.3(4) . .
C3B C4B O3B C9B 163.7(4) . .
C5B C4B O3B C9B -17.7(7) . .
C7B C6B O4B C10B -176.9(5) . .
C5B C6B O4B C10B 0.0(7) . .
C11B C16B O5B C17B 166.6(4) . .
C15B C16B O5B C17B -11.1(7) . .
C18B C17B O5B C16B -161.3(4) . .
C15B C14B O6B C23B 2.8(7) . .
C13B C14B O6B C23B -178.6(4) . .
C24B C23B O6B C14B -178.8(5) . .
C5C C4C O3C C9C 1.2(7) . .
C3C C4C O3C C9C -174.2(4) . .
C5C C6C O4C C10C -7.5(7) . .
C7C C6C O4C C10C 170.7(4) . .
C11C C16C O5C C17C 175.7(4) . .
C15C C16C O5C C17C -3.3(7) . .
C18C C17C O5C C16C -177.0(4) . .
C15C C14C O6C C23C 10.0(7) . .
C13C C14C O6C C23C -168.2(4) . .
C24C C23C O6C C14C 160.1(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 480.7 39.2
2 0.500 0.500 0.000 209.4 10.0
3 0.307 0.811 0.124 23.2 -0.6
4 0.500 1.000 0.500 209.4 9.4
5 1.000 0.500 0.500 480.7 38.4
6 0.693 0.311 0.376 22.7 -0.4
7 0.307 0.689 0.623 23.5 -0.6
8 0.693 0.189 0.876 23.1 -0.6
