#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:19:57 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/79/7157941.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_7157941
loop_
_publ_author_name
'Goodwin, Rosemary J.'
'Blyth, Mitchell T.'
'Fung, Alfred K. K.'
'Smith, Leesa M.'
'Norcott, Philip L.'
'Tanovic, Sara'
'Coote, Michelle L.'
'White, Nicholas G.'
_publ_section_title
;
 Simple acyclic molecules containing a single charge-assisted O-H group
 can recognize anions in acetonitrile : water mixtures.
;
_journal_issue                   12
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2794
_journal_page_last               2803
_journal_paper_doi               10.1039/d1ob00282a
_journal_volume                  19
_journal_year                    2021
_chemical_compound_source        synthesized
_chemical_formula_moiety         '2(C26 H22 N2 O2), 4(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C64 H62 F24 N10 O4 P4'
_chemical_formula_weight         1615.12
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                65.052(4)
_cell_angle_beta                 66.010(3)
_cell_angle_gamma                88.251(3)
_cell_formula_units_Z            2
_cell_length_a                   14.8499(5)
_cell_length_b                   16.5325(6)
_cell_length_c                   18.0268(7)
_cell_measurement_reflns_used    30196
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.4980
_cell_measurement_theta_min      2.9420
_cell_volume                     3612.6(3)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70361
_diffrn_reflns_theta_full        71.364
_diffrn_reflns_theta_max         72.821
_diffrn_reflns_theta_min         2.992
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9718
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         14207
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.0003669
_refine_ls_shift/su_mean         0.0000322
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.137E+04 0.232E+04 0.141E+04 571. 122. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1874
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1874
_reflns_limit_h_max              18
_reflns_limit_h_min              -16
_reflns_limit_k_max              20
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                12871
_reflns_number_total             14267
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.36
_oxford_diffrn_Wilson_scale      0.34
_oxford_refine_ls_r_factor_ref   0.0689
_oxford_refine_ls_scale          1.956(13)
_oxford_reflns_number_all        14207
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            d1ob00282a2.cif
_cod_data_source_block           3PF6_acetonitrile
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7157935--7157948.cif.
;
_cod_original_cell_volume        3612.62(14)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7157941
_iucr_refine_instructions_details_constraints
;
#
# Punched on 26/05/16 at 16:51:49
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT O    (    1 ,X'S,U'S)  UNTIL C    (  253 ) 
CONT H    (  301 ,X'S)  UNTIL H    (  801 ) 
CONT F    (  146 ,X'S,U'S)  UNTIL F    (  143 ) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  12,X'S) H   ( 122,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   ( 203,X'S) H   (2031,X'S) H   (2033,X'S) H   (2032,X'S) 
RIDE C   ( 213,X'S) H   (2133,X'S) H   (2132,X'S) H   (2131,X'S) 
RIDE C   ( 223,X'S) H   (2231,X'S) H   (2232,X'S) H   (2233,X'S) 
RIDE C   ( 226,X'S) H   (2262,X'S) H   (2261,X'S) H   (2263,X'S) 
RIDE C   ( 243,X'S) H   (2431,X'S) H   (2433,X'S) H   (2432,X'S) 
RIDE C   ( 253,X'S) H   (2531,X'S) H   (2533,X'S) H   (2532,X'S) 
END         
;
_iucr_refine_instructions_details_restraints
;                                                                   
#
# Punched on 26/05/16 at 16:51:49
#
#LIST     16                                                                    
DIST 0, 0.01 = MEAN P(131) TO F(132), P(131) TO F(137) 
CONT P(131) TO F(133), P(131) TO F(134) 
CONT P(131) TO F(135), P(131) TO F(136) 
CONT P(131) TO F(143), P(131) TO F(144) 
CONT P(131) TO F(145), P(131) TO F(146) 
ANGL 90, 1 = F(132) TO P(131) TO F(133) 
CONT F(132) TO P(131) TO F(134) 
CONT F(132) TO P(131) TO F(135) 
CONT F(132) TO P(131) TO F(136) 
CONT F(137) TO P(131) TO F(133) 
CONT F(137) TO P(131) TO F(134) 
CONT F(137) TO P(131) TO F(135) 
CONT F(137) TO P(131) TO F(136) 
CONT F(133) TO P(131) TO F(134) 
CONT F(134) TO P(131) TO F(135) 
CONT F(135) TO P(131) TO F(136) 
CONT F(136) TO P(131) TO F(133) 
CONT F(132) TO P(131) TO F(143) 
CONT F(132) TO P(131) TO F(144) 
CONT F(132) TO P(131) TO F(145) 
CONT F(132) TO P(131) TO F(146) 
CONT F(137) TO P(131) TO F(143) 
CONT F(137) TO P(131) TO F(144) 
CONT F(137) TO P(131) TO F(145) 
CONT F(137) TO P(131) TO F(146) 
CONT F(143) TO P(131) TO F(144) 
CONT F(144) TO P(131) TO F(145) 
CONT F(145) TO P(131) TO F(146) 
CONT F(146) TO P(131) TO F(143) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM NO H   NO #H U MULT DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 1) TO H(11) 
REST 0.060, 0.002 = H(11,U[ISO]) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 30) TO H(301) 
REST 0.050, 0.002 = H(301,U[ISO]) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 51) TO H(511) 
REST 0.049, 0.002 = H(511,U[ISO]) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 80) TO H(801) 
REST 0.082, 0.002 = H(801,U[ISO]) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = P(131) TO F(134) 
VIBR .0, 0.00200 = P(131) TO F(137) 
VIBR .0, 0.00200 = P(131) TO F(133) 
VIBR .0, 0.00200 = P(131) TO F(132) 
VIBR .0, 0.00200 = P(131) TO F(135) 
VIBR .0, 0.00200 = P(131) TO F(136) 
VIBR .0, 0.00500 = F(137) TO F(134) 
VIBR .0, 0.00500 = F(133) TO F(134) 
VIBR .0, 0.00500 = F(133) TO F(137) 
VIBR .0, 0.00500 = F(132) TO F(134) 
VIBR .0, 0.00500 = F(132) TO F(137) 
VIBR .0, 0.00500 = F(132) TO F(133) 
VIBR .0, 0.00500 = F(135) TO F(134) 
VIBR .0, 0.00500 = F(135) TO F(137) 
VIBR .0, 0.00500 = F(135) TO F(133) 
VIBR .0, 0.00500 = F(135) TO F(132) 
VIBR .0, 0.00500 = F(136) TO F(134) 
VIBR .0, 0.00500 = F(136) TO F(137) 
VIBR .0, 0.00500 = F(136) TO F(133) 
VIBR .0, 0.00500 = F(136) TO F(132) 
VIBR .0, 0.00500 = F(136) TO F(135) 
VIBR .0, 0.00200 = P(131) TO F(144) 
VIBR .0, 0.00200 = P(131) TO F(143) 
VIBR .0, 0.00200 = P(131) TO F(145) 
VIBR .0, 0.00200 = P(131) TO F(146) 
VIBR .0, 0.00500 = F(143) TO F(144) 
VIBR .0, 0.00500 = F(145) TO F(144) 
VIBR .0, 0.00500 = F(145) TO F(143) 
VIBR .0, 0.00500 = F(146) TO F(144) 
VIBR .0, 0.00500 = F(146) TO F(143) 
VIBR .0, 0.00500 = F(146) TO F(145) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.08000 = P(131) TO F(134) 
U(IJ) .0, 0.08000 = P(131) TO F(137) 
U(IJ) .0, 0.08000 = P(131) TO F(133) 
U(IJ) .0, 0.08000 = P(131) TO F(132) 
U(IJ) .0, 0.08000 = P(131) TO F(135) 
U(IJ) .0, 0.08000 = P(131) TO F(146) 
U(IJ) .0, 0.08000 = P(131) TO F(144) 
U(IJ) .0, 0.08000 = P(131) TO F(143) 
U(IJ) .0, 0.08000 = P(131) TO F(145) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.28361(14) 0.58026(11) 0.45179(11) 0.0402 1.0000 Uani D . . . . .
C2 C 0.19966(17) 0.57724(14) 0.52129(14) 0.0316 1.0000 Uani . . . . . .
C3 C 0.1183(2) 0.51022(16) 0.56403(18) 0.0417 1.0000 Uani . . . . . .
C4 C 0.0316(2) 0.50333(18) 0.6385(2) 0.0497 1.0000 Uani . . . . . .
C5 C 0.0241(2) 0.56554(19) 0.67037(19) 0.0500 1.0000 Uani . . . . . .
C6 C 0.10394(17) 0.63750(17) 0.62777(16) 0.0381 1.0000 Uani . . . . . .
C7 C 0.19335(16) 0.64490(14) 0.55204(14) 0.0296 1.0000 Uani . . . . . .
C8 C 0.0967(2) 0.7031(2) 0.66034(18) 0.0483 1.0000 Uani . . . . . .
C9 C 0.1721(2) 0.7733(2) 0.61912(19) 0.0495 1.0000 Uani . . . . . .
C10 C 0.25788(19) 0.77861(17) 0.54544(17) 0.0413 1.0000 Uani . . . . . .
N11 N 0.26914(13) 0.71764(13) 0.51366(12) 0.0309 1.0000 Uani . . . . . .
C12 C 0.36774(16) 0.73013(16) 0.43818(14) 0.0325 1.0000 Uani . . . . . .
C13 C 0.36629(14) 0.76862(13) 0.34631(13) 0.0250 1.0000 Uani . . . . . .
C14 C 0.29829(15) 0.82404(14) 0.32760(15) 0.0309 1.0000 Uani . . . . . .
C15 C 0.30097(16) 0.86225(15) 0.24157(16) 0.0351 1.0000 Uani . . . . . .
C16 C 0.37194(18) 0.84605(16) 0.17357(16) 0.0367 1.0000 Uani . . . . . .
C17 C 0.44038(16) 0.79030(15) 0.19145(14) 0.0303 1.0000 Uani . . . . . .
C18 C 0.43861(14) 0.75171(13) 0.27681(13) 0.0242 1.0000 Uani . . . . . .
C19 C 0.51006(15) 0.68815(13) 0.29773(14) 0.0269 1.0000 Uani . . . . . .
N20 N 0.60770(12) 0.70932(11) 0.21702(11) 0.0255 1.0000 Uani . . . . . .
C21 C 0.62153(17) 0.65268(15) 0.17984(16) 0.0326 1.0000 Uani . . . . . .
C22 C 0.70834(18) 0.66360(16) 0.10409(16) 0.0367 1.0000 Uani . . . . . .
C23 C 0.78187(17) 0.73507(16) 0.06582(15) 0.0340 1.0000 Uani . . . . . .
C24 C 0.68093(15) 0.78315(13) 0.18172(13) 0.0244 1.0000 Uani . . . . . .
C25 C 0.77051(15) 0.79669(14) 0.10336(14) 0.0277 1.0000 Uani . . . . . .
C26 C 0.84745(16) 0.87029(15) 0.06406(15) 0.0321 1.0000 Uani . . . . . .
C27 C 0.83633(17) 0.92894(15) 0.10147(16) 0.0335 1.0000 Uani . . . . . .
C28 C 0.74944(16) 0.91571(14) 0.17886(15) 0.0310 1.0000 Uani . . . . . .
C29 C 0.67249(15) 0.84454(14) 0.22023(14) 0.0263 1.0000 Uani . . . . . .
O30 O 0.58994(11) 0.83091(11) 0.29642(11) 0.0334 1.0000 Uani D . . . . .
O51 O 0.07515(11) 0.31742(11) 0.81038(11) 0.0326 1.0000 Uani D . . . . .
C52 C 0.15741(15) 0.32986(14) 0.73402(14) 0.0271 1.0000 Uani . . . . . .
C53 C 0.23487(16) 0.40064(14) 0.69220(15) 0.0315 1.0000 Uani . . . . . .
C54 C 0.32077(17) 0.41336(16) 0.61440(16) 0.0355 1.0000 Uani . . . . . .
C55 C 0.33048(17) 0.35416(16) 0.57785(15) 0.0355 1.0000 Uani . . . . . .
C56 C 0.25350(16) 0.27998(15) 0.61882(14) 0.0307 1.0000 Uani . . . . . .
C57 C 0.16439(15) 0.26730(14) 0.69743(13) 0.0262 1.0000 Uani . . . . . .
C58 C 0.26497(19) 0.21563(17) 0.58437(16) 0.0382 1.0000 Uani . . . . . .
C59 C 0.1924(2) 0.14254(18) 0.62581(18) 0.0425 1.0000 Uani . . . . . .
C60 C 0.10548(19) 0.13327(16) 0.70070(17) 0.0365 1.0000 Uani . . . . . .
N61 N 0.09068(13) 0.19287(12) 0.73458(12) 0.0279 1.0000 Uani . . . . . .
C62 C -0.00917(15) 0.17592(13) 0.81222(14) 0.0278 1.0000 Uani . . . . . .
C63 C -0.07651(15) 0.24075(13) 0.78448(14) 0.0268 1.0000 Uani . . . . . .
C64 C -0.07402(17) 0.26956(15) 0.69927(15) 0.0318 1.0000 Uani . . . . . .
C65 C -0.13896(19) 0.32497(16) 0.67419(16) 0.0385 1.0000 Uani . . . . . .
C66 C -0.20707(18) 0.35216(16) 0.73424(17) 0.0395 1.0000 Uani . . . . . .
C67 C -0.21023(17) 0.32443(16) 0.81986(17) 0.0377 1.0000 Uani . . . . . .
C68 C -0.14555(15) 0.26879(14) 0.84568(14) 0.0294 1.0000 Uani . . . . . .
C69 C -0.14665(16) 0.24142(18) 0.93786(15) 0.0370 1.0000 Uani . . . . . .
N70 N -0.24379(14) 0.24181(13) 1.00785(12) 0.0317 1.0000 Uani . . . . . .
C71 C -0.2485(2) 0.31389(18) 1.02431(19) 0.0455 1.0000 Uani . . . . . .
C72 C -0.3301(3) 0.3204(2) 1.0932(2) 0.0605 1.0000 Uani . . . . . .
C73 C -0.4082(2) 0.2514(3) 1.1468(2) 0.0601 1.0000 Uani . . . . . .
C74 C -0.32335(17) 0.17061(15) 1.05766(15) 0.0332 1.0000 Uani . . . . . .
C75 C -0.40795(19) 0.1757(2) 1.13048(17) 0.0476 1.0000 Uani . . . . . .
C76 C -0.4895(2) 0.1039(3) 1.1856(2) 0.0768 1.0000 Uani . . . . . .
C77 C -0.4893(3) 0.0309(3) 1.1684(3) 0.0895 1.0000 Uani . . . . . .
C78 C -0.4080(3) 0.0270(2) 1.0968(3) 0.0702 1.0000 Uani . . . . . .
C79 C -0.3259(2) 0.09394(16) 1.04181(18) 0.0446 1.0000 Uani . . . . . .
O80 O -0.24670(19) 0.08839(12) 0.97262(14) 0.0550 1.0000 Uani D . . . . .
P101 P 0.26978(5) 1.04507(5) 0.43481(5) 0.0452 1.0000 Uani . . . . . .
F102 F 0.34054(16) 1.11932(15) 0.4283(2) 0.0908 1.0000 Uani . . . . . .
F103 F 0.17828(14) 1.09513(14) 0.46586(14) 0.0647 1.0000 Uani . . . . . .
F104 F 0.24911(16) 0.98615(13) 0.53792(12) 0.0659 1.0000 Uani . . . . . .
F105 F 0.36005(14) 0.99324(15) 0.40561(13) 0.0730 1.0000 Uani . . . . . .
F106 F 0.2854(2) 1.1017(2) 0.33443(14) 0.1088 1.0000 Uani . . . . . .
F107 F 0.19444(18) 0.96805(18) 0.4473(2) 0.0893 1.0000 Uani . . . . . .
P111 P 0.41658(5) 0.62347(4) 0.67536(4) 0.0359 1.0000 Uani . . . . . .
F112 F 0.3365(2) 0.59079(15) 0.6529(2) 0.0943 1.0000 Uani . . . . . .
F113 F 0.47263(17) 0.69861(13) 0.57343(12) 0.0721 1.0000 Uani . . . . . .
F114 F 0.48294(17) 0.55222(14) 0.65306(14) 0.0812 1.0000 Uani . . . . . .
F115 F 0.36055(18) 0.54844(13) 0.77765(13) 0.0778 1.0000 Uani . . . . . .
F116 F 0.34985(16) 0.69278(12) 0.69949(15) 0.0755 1.0000 Uani . . . . . .
F117 F 0.4953(2) 0.65737(18) 0.6980(2) 0.1016 1.0000 Uani . . . . . .
P121 P -0.20744(5) 0.59168(5) 0.89243(5) 0.0486 1.0000 Uani . . . . . .
F122 F -0.16795(19) 0.66645(17) 0.91084(17) 0.0887 1.0000 Uani . . . . . .
F123 F -0.2605(2) 0.52866(17) 0.99930(16) 0.0955 1.0000 Uani . . . . . .
F124 F -0.11191(17) 0.5446(2) 0.88773(17) 0.0917 1.0000 Uani . . . . . .
F125 F -0.15145(16) 0.65653(16) 0.78700(14) 0.0780 1.0000 Uani . . . . . .
F126 F -0.30417(14) 0.63583(16) 0.8969(2) 0.0993 1.0000 Uani . . . . . .
F127 F -0.2485(2) 0.51761(16) 0.8748(2) 0.0873 1.0000 Uani . . . . . .
P131 P 0.09143(5) 0.85041(4) 0.83832(4) 0.0393 1.0000 Uani D U . . . .
F134 F 0.0601(4) 0.7961(4) 0.7963(4) 0.0777 0.6000 Uani D U . . 1 .
F137 F 0.03740(15) 0.76813(14) 0.93695(11) 0.0677 1.0000 Uani D U . . . .
F133 F -0.0097(5) 0.8883(6) 0.8548(5) 0.1121 0.6000 Uani D U . . 1 .
F132 F 0.1448(2) 0.93186(14) 0.73961(13) 0.0883 1.0000 Uani D U . . . .
F135 F 0.1886(4) 0.8069(5) 0.8250(5) 0.0963 0.6000 Uani D U . . 1 .
F136 F 0.1196(6) 0.8990(5) 0.8856(5) 0.1142 0.6000 Uani D U . . 1 .
N201 N 0.0781(4) 0.9479(5) 0.3120(6) 0.1783 1.0000 Uani . . . . . .
C202 C 0.0598(3) 1.0051(4) 0.3312(4) 0.1032 1.0000 Uani . . . . . .
C203 C 0.0360(3) 1.0769(4) 0.3545(4) 0.0920 1.0000 Uani . . . . . .
N211 N 0.59050(18) 0.95214(17) 0.36092(18) 0.0513 1.0000 Uani . . . . . .
C212 C 0.59182(19) 1.01603(18) 0.36934(18) 0.0409 1.0000 Uani . . . . . .
C213 C 0.5925(2) 1.09853(19) 0.3798(2) 0.0532 1.0000 Uani . . . . . .
N221 N 0.2670(3) 0.44571(19) 0.3990(2) 0.0750 1.0000 Uani . . . . . .
C222 C 0.2618(3) 0.3900(2) 0.3784(2) 0.0636 1.0000 Uani . . . . . .
C223 C 0.2618(4) 0.3202(3) 0.3496(3) 0.0876 1.0000 Uani . . . . . .
N224 N 0.08219(18) 0.44480(17) 0.86712(17) 0.0513 1.0000 Uani . . . . . .
C225 C 0.09425(18) 0.50645(17) 0.87644(17) 0.0397 1.0000 Uani . . . . . .
C226 C 0.1090(2) 0.5853(2) 0.8887(2) 0.0561 1.0000 Uani . . . . . .
N241 N 0.4749(3) 0.6767(4) 0.0540(4) 0.1138 1.0000 Uani . . . . . .
C242 C 0.4764(3) 0.6012(4) 0.0779(3) 0.0782 1.0000 Uani . . . . . .
C243 C 0.4791(4) 0.5068(4) 0.1106(4) 0.1146 1.0000 Uani . . . . . .
N251 N 0.2889(5) 1.0535(2) 0.0596(3) 0.1208 1.0000 Uani . . . . . .
C252 C 0.2909(4) 1.0990(2) 0.0905(3) 0.0831 1.0000 Uani . . . . . .
C253 C 0.2902(4) 1.1583(3) 0.1315(3) 0.0923 1.0000 Uani . . . . . .
H31 H 0.1231 0.4689 0.5418 0.0528 1.0000 Uiso R . . . . .
H41 H -0.0196 0.4532 0.6691 0.0624 1.0000 Uiso R . . . . .
H51 H -0.0334 0.5642 0.7186 0.0625 1.0000 Uiso R . . . . .
H81 H 0.0405 0.6980 0.7129 0.0581 1.0000 Uiso R . . . . .
H91 H 0.1672 0.8174 0.6402 0.0603 1.0000 Uiso R . . . . .
H101 H 0.3119 0.8275 0.5159 0.0510 1.0000 Uiso R . . . . .
H122 H 0.4141 0.7720 0.4364 0.0395 1.0000 Uiso R . . . . .
H121 H 0.3894 0.6714 0.4529 0.0405 1.0000 Uiso R . . . . .
H141 H 0.2523 0.8357 0.3727 0.0380 1.0000 Uiso R . . . . .
H151 H 0.2557 0.8989 0.2282 0.0425 1.0000 Uiso R . . . . .
H161 H 0.3746 0.8722 0.1156 0.0453 1.0000 Uiso R . . . . .
H171 H 0.4890 0.7775 0.1441 0.0386 1.0000 Uiso R . . . . .
H191 H 0.5223 0.6909 0.3465 0.0336 1.0000 Uiso R . . . . .
H192 H 0.4770 0.6265 0.3194 0.0332 1.0000 Uiso R . . . . .
H211 H 0.5692 0.6024 0.2082 0.0406 1.0000 Uiso R . . . . .
H221 H 0.7146 0.6211 0.0812 0.0467 1.0000 Uiso R . . . . .
H231 H 0.8407 0.7430 0.0157 0.0422 1.0000 Uiso R . . . . .
H261 H 0.9047 0.8772 0.0149 0.0412 1.0000 Uiso R . . . . .
H271 H 0.8862 0.9793 0.0750 0.0422 1.0000 Uiso R . . . . .
H281 H 0.7390 0.9521 0.2061 0.0387 1.0000 Uiso R . . . . .
H531 H 0.2308 0.4406 0.7178 0.0388 1.0000 Uiso R . . . . .
H541 H 0.3721 0.4644 0.5867 0.0436 1.0000 Uiso R . . . . .
H551 H 0.3894 0.3600 0.5253 0.0446 1.0000 Uiso R . . . . .
H581 H 0.3239 0.2229 0.5334 0.0465 1.0000 Uiso R . . . . .
H591 H 0.2013 0.0995 0.6046 0.0520 1.0000 Uiso R . . . . .
H601 H 0.0560 0.0826 0.7290 0.0449 1.0000 Uiso R . . . . .
H621 H -0.0444 0.1169 0.8345 0.0340 1.0000 Uiso R . . . . .
H622 H 0.0000 0.1810 0.8603 0.0339 1.0000 Uiso R . . . . .
H641 H -0.0275 0.2490 0.6613 0.0399 1.0000 Uiso R . . . . .
H651 H -0.1384 0.3414 0.6177 0.0471 1.0000 Uiso R . . . . .
H661 H -0.2521 0.3884 0.7196 0.0497 1.0000 Uiso R . . . . .
H671 H -0.2579 0.3449 0.8625 0.0457 1.0000 Uiso R . . . . .
H691 H -0.1320 0.1786 0.9601 0.0466 1.0000 Uiso R . . . . .
H692 H -0.0964 0.2830 0.9313 0.0470 1.0000 Uiso R . . . . .
H711 H -0.1936 0.3577 0.9904 0.0550 1.0000 Uiso R . . . . .
H721 H -0.3313 0.3720 1.1030 0.0723 1.0000 Uiso R . . . . .
H731 H -0.4643 0.2529 1.1954 0.0712 1.0000 Uiso R . . . . .
H761 H -0.5416 0.1072 1.2326 0.0940 1.0000 Uiso R . . . . .
H771 H -0.5427 -0.0165 1.2033 0.1051 1.0000 Uiso R . . . . .
H781 H -0.4107 -0.0250 1.0859 0.0823 1.0000 Uiso R . . . . .
H2031 H 0.0482 1.0650 0.4066 0.1356 1.0000 Uiso R . . . . .
H2033 H 0.0761 1.1335 0.3017 0.1363 1.0000 Uiso R . . . . .
H2032 H -0.0342 1.0790 0.3697 0.1356 1.0000 Uiso R . . . . .
H2133 H 0.6072 1.0865 0.4314 0.0821 1.0000 Uiso R . . . . .
H2132 H 0.6419 1.1463 0.3258 0.0816 1.0000 Uiso R . . . . .
H2131 H 0.5293 1.1180 0.3905 0.0828 1.0000 Uiso R . . . . .
H2262 H 0.1260 0.5744 0.9369 0.0857 1.0000 Uiso R . . . . .
H2261 H 0.0500 0.6124 0.8995 0.0868 1.0000 Uiso R . . . . .
H2263 H 0.1590 0.6313 0.8337 0.0863 1.0000 Uiso R . . . . .
H2431 H 0.4308 0.4752 0.1029 0.1605 1.0000 Uiso R . . . . .
H2433 H 0.5465 0.4998 0.0755 0.1607 1.0000 Uiso R . . . . .
H2432 H 0.4661 0.4824 0.1737 0.1602 1.0000 Uiso R . . . . .
H2531 H 0.3520 1.2025 0.0955 0.1401 1.0000 Uiso R . . . . .
H2533 H 0.2798 1.1243 0.1942 0.1394 1.0000 Uiso R . . . . .
H2532 H 0.2353 1.1917 0.1337 0.1400 1.0000 Uiso R . . . . .
H301 H 0.598(2) 0.8740(17) 0.307(2) 0.0510 1.0000 Uiso D . . . . .
H11 H 0.278(3) 0.5390(19) 0.441(2) 0.0623 1.0000 Uiso D . . . . .
H511 H 0.075(2) 0.3556(18) 0.828(2) 0.0512 1.0000 Uiso D . . . . .
H801 H -0.265(3) 0.044(2) 0.971(3) 0.0831 1.0000 Uiso D . . . . .
H2231 H 0.1956 0.2883 0.3779 0.1041 1.0000 Uiso R . . . . .
H2232 H 0.2853 0.3477 0.2855 0.1041 1.0000 Uiso R . . . . .
H2233 H 0.3042 0.2792 0.3663 0.1041 1.0000 Uiso R . . . . .
F146 F 0.1669(8) 0.8867(6) 0.8628(8) 0.1120 0.4000 Uani D U . . 2 .
F145 F 0.1676(7) 0.7922(5) 0.8101(7) 0.1179 0.4000 Uani D U . . 2 .
F144 F 0.0191(8) 0.8168(8) 0.8113(7) 0.1649 0.4000 Uani D U . . 2 .
F143 F 0.0225(7) 0.9182(7) 0.8609(7) 0.1293 0.4000 Uani D U . . 2 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . O1 . H11 . 111(3) no
O1 . C2 . C3 . 121.5(2) yes
O1 . C2 . C7 . 120.12(19) yes
C3 . C2 . C7 . 118.4(2) yes
C2 . C3 . C4 . 122.8(2) yes
C2 . C3 . H31 . 116.9 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . C5 . 120.1(2) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 119.8(2) yes
C4 . C5 . H51 . 122.5 no
C6 . C5 . H51 . 117.7 no
C5 . C6 . C7 . 120.6(2) yes
C5 . C6 . C8 . 120.2(2) yes
C7 . C6 . C8 . 119.2(2) yes
C2 . C7 . C6 . 118.20(19) yes
C2 . C7 . N11 . 124.46(19) yes
C6 . C7 . N11 . 117.34(19) yes
C6 . C8 . C9 . 120.8(2) yes
C6 . C8 . H81 . 121.5 no
C9 . C8 . H81 . 117.7 no
C8 . C9 . C10 . 118.5(2) yes
C8 . C9 . H91 . 121.0 no
C10 . C9 . H91 . 120.4 no
C9 . C10 . N11 . 122.9(2) yes
C9 . C10 . H101 . 119.5 no
N11 . C10 . H101 . 117.7 no
C7 . N11 . C10 . 121.26(19) yes
C7 . N11 . C12 . 122.63(18) yes
C10 . N11 . C12 . 116.07(19) yes
N11 . C12 . C13 . 113.61(17) yes
N11 . C12 . H122 . 107.3 no
C13 . C12 . H122 . 108.4 no
N11 . C12 . H121 . 107.2 no
C13 . C12 . H121 . 110.9 no
H122 . C12 . H121 . 109.2 no
C12 . C13 . C14 . 121.41(19) yes
C12 . C13 . C18 . 119.27(18) yes
C14 . C13 . C18 . 119.25(19) yes
C13 . C14 . C15 . 120.7(2) yes
C13 . C14 . H141 . 118.9 no
C15 . C14 . H141 . 120.5 no
C14 . C15 . C16 . 120.1(2) yes
C14 . C15 . H151 . 121.6 no
C16 . C15 . H151 . 118.3 no
C15 . C16 . C17 . 119.9(2) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . C18 . 120.7(2) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 119.4 no
C13 . C18 . C17 . 119.41(18) yes
C13 . C18 . C19 . 119.55(17) yes
C17 . C18 . C19 . 120.98(18) yes
C18 . C19 . N20 . 112.96(16) yes
C18 . C19 . H191 . 109.5 no
N20 . C19 . H191 . 109.1 no
C18 . C19 . H192 . 107.0 no
N20 . C19 . H192 . 109.2 no
H191 . C19 . H192 . 108.9 no
C19 . N20 . C21 . 115.80(17) yes
C19 . N20 . C24 . 123.05(16) yes
C21 . N20 . C24 . 121.15(18) yes
N20 . C21 . C22 . 122.6(2) yes
N20 . C21 . H211 . 117.2 no
C22 . C21 . H211 . 120.2 no
C21 . C22 . C23 . 119.0(2) yes
C21 . C22 . H221 . 119.1 no
C23 . C22 . H221 . 121.9 no
C22 . C23 . C25 . 120.3(2) yes
C22 . C23 . H231 . 120.2 no
C25 . C23 . H231 . 119.5 no
N20 . C24 . C25 . 117.53(17) yes
N20 . C24 . C29 . 124.02(17) yes
C25 . C24 . C29 . 118.43(18) yes
C24 . C25 . C23 . 119.42(19) yes
C24 . C25 . C26 . 120.41(19) yes
C23 . C25 . C26 . 120.17(19) yes
C25 . C26 . C27 . 119.8(2) yes
C25 . C26 . H261 . 119.3 no
C27 . C26 . H261 . 120.9 no
C26 . C27 . C28 . 120.3(2) yes
C26 . C27 . H271 . 120.7 no
C28 . C27 . H271 . 119.0 no
C27 . C28 . C29 . 122.19(19) yes
C27 . C28 . H281 . 123.5 no
C29 . C28 . H281 . 114.3 no
C24 . C29 . C28 . 118.86(18) yes
C24 . C29 . O30 . 119.37(18) yes
C28 . C29 . O30 . 121.77(18) yes
C29 . O30 . H301 . 105(2) no
C52 . O51 . H511 . 115(2) no
O51 . C52 . C53 . 121.37(19) yes
O51 . C52 . C57 . 119.18(18) yes
C53 . C52 . C57 . 119.43(19) yes
C52 . C53 . C54 . 122.0(2) yes
C52 . C53 . H531 . 119.0 no
C54 . C53 . H531 . 119.0 no
C53 . C54 . C55 . 120.2(2) yes
C53 . C54 . H541 . 119.1 no
C55 . C54 . H541 . 120.7 no
C54 . C55 . C56 . 119.9(2) yes
C54 . C55 . H551 . 122.4 no
C56 . C55 . H551 . 117.7 no
C55 . C56 . C57 . 120.33(19) yes
C55 . C56 . C58 . 120.4(2) yes
C57 . C56 . C58 . 119.2(2) yes
C56 . C57 . C52 . 118.10(19) yes
C56 . C57 . N61 . 117.63(18) yes
C52 . C57 . N61 . 124.26(18) yes
C56 . C58 . C59 . 120.4(2) yes
C56 . C58 . H581 . 119.7 no
C59 . C58 . H581 . 119.9 no
C58 . C59 . C60 . 119.1(2) yes
C58 . C59 . H591 . 120.1 no
C60 . C59 . H591 . 120.8 no
C59 . C60 . N61 . 122.6(2) yes
C59 . C60 . H601 . 118.5 no
N61 . C60 . H601 . 118.8 no
C57 . N61 . C60 . 120.95(19) yes
C57 . N61 . C62 . 122.94(16) yes
C60 . N61 . C62 . 116.09(18) yes
N61 . C62 . C63 . 112.50(16) yes
N61 . C62 . H621 . 110.3 no
C63 . C62 . H621 . 105.2 no
N61 . C62 . H622 . 109.6 no
C63 . C62 . H622 . 109.3 no
H621 . C62 . H622 . 109.9 no
C62 . C63 . C64 . 120.03(19) yes
C62 . C63 . C68 . 120.73(18) yes
C64 . C63 . C68 . 119.16(19) yes
C63 . C64 . C65 . 121.1(2) yes
C63 . C64 . H641 . 116.1 no
C65 . C64 . H641 . 122.8 no
C64 . C65 . C66 . 119.9(2) yes
C64 . C65 . H651 . 119.9 no
C66 . C65 . H651 . 120.1 no
C65 . C66 . C67 . 119.9(2) yes
C65 . C66 . H661 . 121.7 no
C67 . C66 . H661 . 118.4 no
C66 . C67 . C68 . 120.7(2) yes
C66 . C67 . H671 . 120.1 no
C68 . C67 . H671 . 119.3 no
C63 . C68 . C67 . 119.4(2) yes
C63 . C68 . C69 . 120.09(19) yes
C67 . C68 . C69 . 120.5(2) yes
C68 . C69 . N70 . 114.03(18) yes
C68 . C69 . H691 . 108.0 no
N70 . C69 . H691 . 107.5 no
C68 . C69 . H692 . 109.0 no
N70 . C69 . H692 . 107.7 no
H691 . C69 . H692 . 110.6 no
C69 . N70 . C71 . 115.5(2) yes
C69 . N70 . C74 . 123.20(19) yes
C71 . N70 . C74 . 121.2(2) yes
N70 . C71 . C72 . 122.5(3) yes
N70 . C71 . H711 . 117.1 no
C72 . C71 . H711 . 120.2 no
C71 . C72 . C73 . 119.1(3) yes
C71 . C72 . H721 . 120.5 no
C73 . C72 . H721 . 120.3 no
C72 . C73 . C75 . 120.4(3) yes
C72 . C73 . H731 . 121.3 no
C75 . C73 . H731 . 118.3 no
N70 . C74 . C75 . 116.9(2) yes
N70 . C74 . C79 . 124.5(2) yes
C75 . C74 . C79 . 118.6(2) yes
C74 . C75 . C73 . 119.8(2) yes
C74 . C75 . C76 . 119.5(3) yes
C73 . C75 . C76 . 120.7(3) yes
C75 . C76 . C77 . 120.2(4) yes
C75 . C76 . H761 . 118.5 no
C77 . C76 . H761 . 121.3 no
C76 . C77 . C78 . 120.1(3) yes
C76 . C77 . H771 . 121.6 no
C78 . C77 . H771 . 118.4 no
C77 . C78 . C79 . 122.4(3) yes
C77 . C78 . H781 . 117.9 no
C79 . C78 . H781 . 119.7 no
C74 . C79 . C78 . 119.1(3) yes
C74 . C79 . O80 . 119.4(2) yes
C78 . C79 . O80 . 121.5(3) yes
C79 . O80 . H801 . 104(3) no
F102 . P101 . F103 . 88.85(12) yes
F102 . P101 . F104 . 89.10(13) yes
F103 . P101 . F104 . 89.87(11) yes
F102 . P101 . F105 . 91.77(13) yes
F103 . P101 . F105 . 178.86(12) yes
F104 . P101 . F105 . 89.18(11) yes
F102 . P101 . F106 . 92.83(17) yes
F103 . P101 . F106 . 88.73(12) yes
F104 . P101 . F106 . 177.59(15) yes
F105 . P101 . F106 . 92.19(11) yes
F102 . P101 . F107 . 176.84(15) yes
F103 . P101 . F107 . 89.64(11) yes
F104 . P101 . F107 . 88.12(13) yes
F105 . P101 . F107 . 89.69(12) yes
F106 . P101 . F107 . 89.91(18) yes
F112 . P111 . F113 . 90.39(14) yes
F112 . P111 . F114 . 90.47(15) yes
F113 . P111 . F114 . 91.52(11) yes
F112 . P111 . F115 . 89.81(15) yes
F113 . P111 . F115 . 179.77(12) yes
F114 . P111 . F115 . 88.60(11) yes
F112 . P111 . F116 . 89.64(14) yes
F113 . P111 . F116 . 89.58(11) yes
F114 . P111 . F116 . 178.89(11) yes
F115 . P111 . F116 . 90.30(11) yes
F112 . P111 . F117 . 179.00(16) yes
F113 . P111 . F117 . 89.49(14) yes
F114 . P111 . F117 . 90.52(16) yes
F115 . P111 . F117 . 90.31(15) yes
F116 . P111 . F117 . 89.37(15) yes
F122 . P121 . F123 . 88.80(13) yes
F122 . P121 . F124 . 92.31(15) yes
F123 . P121 . F124 . 88.92(15) yes
F122 . P121 . F125 . 88.84(13) yes
F123 . P121 . F125 . 177.43(14) yes
F124 . P121 . F125 . 90.16(13) yes
F122 . P121 . F126 . 89.65(14) yes
F123 . P121 . F126 . 90.89(16) yes
F124 . P121 . F126 . 178.03(15) yes
F125 . P121 . F126 . 90.12(14) yes
F122 . P121 . F127 . 179.07(14) yes
F123 . P121 . F127 . 90.88(14) yes
F124 . P121 . F127 . 88.56(14) yes
F125 . P121 . F127 . 91.49(14) yes
F126 . P121 . F127 . 89.48(13) yes
F134 . P131 . F137 . 90.9(2) yes
F134 . P131 . F133 . 89.2(3) yes
F137 . P131 . F133 . 89.0(3) yes
F134 . P131 . F132 . 88.5(2) yes
F137 . P131 . F132 . 179.39(13) yes
F133 . P131 . F132 . 91.0(3) yes
F134 . P131 . F135 . 88.8(3) yes
F137 . P131 . F135 . 88.3(3) yes
F133 . P131 . F135 . 176.7(4) yes
F132 . P131 . F135 . 91.7(3) yes
F134 . P131 . F136 . 176.5(4) yes
F137 . P131 . F136 . 85.6(3) yes
F133 . P131 . F136 . 91.0(3) yes
F132 . P131 . F136 . 95.0(3) yes
F135 . P131 . F136 . 90.8(3) yes
N201 . C202 . C203 . 179.1(5) yes
C202 . C203 . H2031 . 108.8 no
C202 . C203 . H2033 . 108.7 no
H2031 . C203 . H2033 . 112.4 no
C202 . C203 . H2032 . 107.6 no
H2031 . C203 . H2032 . 109.9 no
H2033 . C203 . H2032 . 109.3 no
N211 . C212 . C213 . 179.3(3) yes
C212 . C213 . H2133 . 108.7 no
C212 . C213 . H2132 . 110.5 no
H2133 . C213 . H2132 . 109.9 no
C212 . C213 . H2131 . 110.8 no
H2133 . C213 . H2131 . 109.4 no
H2132 . C213 . H2131 . 107.6 no
N221 . C222 . C223 . 176.4(5) yes
C222 . C223 . H2231 . 109.2 no
C222 . C223 . H2232 . 109.1 no
H2231 . C223 . H2232 . 109.5 no
C222 . C223 . H2233 . 110.1 no
H2231 . C223 . H2233 . 109.5 no
H2232 . C223 . H2233 . 109.5 no
N224 . C225 . C226 . 179.6(3) yes
C225 . C226 . H2262 . 115.1 no
C225 . C226 . H2261 . 110.8 no
H2262 . C226 . H2261 . 107.0 no
C225 . C226 . H2263 . 110.1 no
H2262 . C226 . H2263 . 108.9 no
H2261 . C226 . H2263 . 104.4 no
N241 . C242 . C243 . 177.8(5) yes
C242 . C243 . H2431 . 112.1 no
C242 . C243 . H2433 . 107.4 no
H2431 . C243 . H2433 . 108.7 no
C242 . C243 . H2432 . 107.9 no
H2431 . C243 . H2432 . 111.3 no
H2433 . C243 . H2432 . 109.4 no
N251 . C252 . C253 . 178.2(6) yes
C252 . C253 . H2531 . 110.3 no
C252 . C253 . H2533 . 111.7 no
H2531 . C253 . H2533 . 111.0 no
C252 . C253 . H2532 . 110.9 no
H2531 . C253 . H2532 . 107.3 no
H2533 . C253 . H2532 . 105.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C2 . 1.344(3) yes
O1 . H11 . 0.794(18) no
C2 . C3 . 1.373(3) yes
C2 . C7 . 1.429(3) yes
C3 . C4 . 1.396(4) yes
C3 . H31 . 0.915 no
C4 . C5 . 1.356(4) yes
C4 . H41 . 0.938 no
C5 . C6 . 1.409(3) yes
C5 . H51 . 0.931 no
C6 . C7 . 1.427(3) yes
C6 . C8 . 1.418(3) yes
C7 . N11 . 1.393(3) yes
C8 . C9 . 1.352(4) yes
C8 . H81 . 0.946 no
C9 . C10 . 1.388(3) yes
C9 . H91 . 0.944 no
C10 . N11 . 1.331(3) yes
C10 . H101 . 0.954 no
N11 . C12 . 1.483(3) yes
C12 . C13 . 1.512(3) yes
C12 . H122 . 0.973 no
C12 . H121 . 0.975 no
C13 . C14 . 1.390(3) yes
C13 . C18 . 1.409(3) yes
C14 . C15 . 1.389(3) yes
C14 . H141 . 0.915 no
C15 . C16 . 1.376(3) yes
C15 . H151 . 0.928 no
C16 . C17 . 1.395(3) yes
C16 . H161 . 0.930 no
C17 . C18 . 1.384(3) yes
C17 . H171 . 0.967 no
C18 . C19 . 1.515(3) yes
C19 . N20 . 1.493(2) yes
C19 . H191 . 0.987 no
C19 . H192 . 0.985 no
N20 . C21 . 1.332(3) yes
N20 . C24 . 1.393(3) yes
C21 . C22 . 1.391(3) yes
C21 . H211 . 0.957 no
C22 . C23 . 1.358(3) yes
C22 . H221 . 0.939 no
C23 . C25 . 1.415(3) yes
C23 . H231 . 0.929 no
C24 . C25 . 1.428(3) yes
C24 . C29 . 1.429(3) yes
C25 . C26 . 1.410(3) yes
C26 . C27 . 1.369(3) yes
C26 . H261 . 0.910 no
C27 . C28 . 1.398(3) yes
C27 . H271 . 0.941 no
C28 . C29 . 1.377(3) yes
C28 . H281 . 0.900 no
C29 . O30 . 1.351(2) yes
O30 . H301 . 0.831(17) no
O51 . C52 . 1.356(2) yes
O51 . H511 . 0.816(17) no
C52 . C53 . 1.376(3) yes
C52 . C57 . 1.424(3) yes
C53 . C54 . 1.397(3) yes
C53 . H531 . 0.940 no
C54 . C55 . 1.368(3) yes
C54 . H541 . 0.958 no
C55 . C56 . 1.411(3) yes
C55 . H551 . 0.963 no
C56 . C57 . 1.430(3) yes
C56 . C58 . 1.417(3) yes
C57 . N61 . 1.397(3) yes
C58 . C59 . 1.357(4) yes
C58 . H581 . 0.940 no
C59 . C60 . 1.390(3) yes
C59 . H591 . 0.923 no
C60 . N61 . 1.333(3) yes
C60 . H601 . 0.935 no
N61 . C62 . 1.498(3) yes
C62 . C63 . 1.513(3) yes
C62 . H621 . 0.958 no
C62 . H622 . 0.966 no
C63 . C64 . 1.388(3) yes
C63 . C68 . 1.402(3) yes
C64 . C65 . 1.387(3) yes
C64 . H641 . 0.927 no
C65 . C66 . 1.374(4) yes
C65 . H651 . 0.933 no
C66 . C67 . 1.393(3) yes
C66 . H661 . 0.928 no
C67 . C68 . 1.390(3) yes
C67 . H671 . 0.985 no
C68 . C69 . 1.520(3) yes
C69 . N70 . 1.483(3) yes
C69 . H691 . 0.997 no
C69 . H692 . 0.967 no
N70 . C71 . 1.338(3) yes
N70 . C74 . 1.385(3) yes
C71 . C72 . 1.380(4) yes
C71 . H711 . 0.905 no
C72 . C73 . 1.348(5) yes
C72 . H721 . 0.941 no
C73 . C75 . 1.400(5) yes
C73 . H731 . 0.942 no
C74 . C75 . 1.433(3) yes
C74 . C79 . 1.417(3) yes
C75 . C76 . 1.407(4) yes
C76 . C77 . 1.365(7) yes
C76 . H761 . 0.907 no
C77 . C78 . 1.388(6) yes
C77 . H771 . 0.925 no
C78 . C79 . 1.367(4) yes
C78 . H781 . 0.964 no
C79 . O80 . 1.358(4) yes
O80 . H801 . 0.803(18) no
P101 . F102 . 1.575(2) yes
P101 . F103 . 1.5964(17) yes
P101 . F104 . 1.5890(19) yes
P101 . F105 . 1.5953(17) yes
P101 . F106 . 1.564(2) yes
P101 . F107 . 1.601(2) yes
P111 . F112 . 1.577(2) yes
P111 . F113 . 1.5831(18) yes
P111 . F114 . 1.5897(18) yes
P111 . F115 . 1.5865(18) yes
P111 . F116 . 1.5762(18) yes
P111 . F117 . 1.571(2) yes
P121 . F122 . 1.591(2) yes
P121 . F123 . 1.594(2) yes
P121 . F124 . 1.587(2) yes
P121 . F125 . 1.582(2) yes
P121 . F126 . 1.579(2) yes
P121 . F127 . 1.582(2) yes
P131 . F134 . 1.577(4) yes
P131 . F137 . 1.5879(17) yes
P131 . F133 . 1.573(5) yes
P131 . F132 . 1.5828(19) yes
P131 . F135 . 1.568(4) yes
P131 . F136 . 1.561(4) yes
N201 . C202 . 1.129(6) yes
C202 . C203 . 1.408(6) yes
C203 . H2031 . 0.968 no
C203 . H2033 . 0.979 no
C203 . H2032 . 0.968 no
N211 . C212 . 1.131(3) yes
C212 . C213 . 1.454(3) yes
C213 . H2133 . 0.979 no
C213 . H2132 . 0.958 no
C213 . H2131 . 0.952 no
N221 . C222 . 1.143(4) yes
C222 . C223 . 1.451(4) yes
C223 . H2231 . 0.950 no
C223 . H2232 . 0.950 no
C223 . H2233 . 0.950 no
N224 . C225 . 1.131(3) yes
C225 . C226 . 1.448(3) yes
C226 . H2262 . 0.947 no
C226 . H2261 . 0.958 no
C226 . H2263 . 0.955 no
N241 . C242 . 1.137(7) yes
C242 . C243 . 1.424(8) yes
C243 . H2431 . 0.984 no
C243 . H2433 . 0.977 no
C243 . H2432 . 0.967 no
N251 . C252 . 1.116(4) yes
C252 . C253 . 1.452(5) yes
C253 . H2531 . 0.977 no
C253 . H2533 . 0.972 no
C253 . H2532 . 0.967 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C60 . H601 . N201 2_566 130.6(2) 0.935 2.516 3.204(4) yes
O30 . H301 . N211 . 165(3) 0.831 1.899 2.710(4) yes
O1 . H11 . N221 . 173(4) 0.794 2.026 2.816(4) yes
O51 . H511 . N224 . 177(3) 0.816 1.907 2.722(4) yes
O80 . H801 . N251 2_566 168(4) 0.803 1.998 2.787(4) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
3 -2 3 x .
