#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:19:57 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/79/7157942.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_7157942
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         'C26 H22 N2 O2, Cl, F6 P, 0.5(C2 H3 N)'
_chemical_formula_sum            'C27 H23.5 Cl F6 N2.5 O2 P'
_chemical_formula_weight         595.41
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   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                90
_cell_angle_beta                 146.85(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.058(12)
_cell_length_b                   8.6635(3)
_cell_length_c                   24.582(7)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    150
_cell_measurement_theta_max      72
_cell_measurement_theta_min      4
_cell_volume                     5131(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.034
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26379
_diffrn_reflns_theta_full        72.472
_diffrn_reflns_theta_max         72.472
_diffrn_reflns_theta_min         3.669
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2439.989
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9409
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5078
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.0050760
_refine_ls_shift/su_mean         0.0000547
_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: 
 0.193E+04 0.321E+04 0.195E+04 806. 177. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1100
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1100
_reflns_limit_h_max              29
_reflns_limit_h_min              -54
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                4648
_reflns_number_total             5081
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.95
_oxford_diffrn_Wilson_scale      0.16
_oxford_refine_ls_r_factor_ref   0.0499
_oxford_refine_ls_scale          2.280(14)
_oxford_reflns_number_all        5078
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            d1ob00282a2.cif
_cod_data_source_block           3Cl
_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        5130.9(15)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C27 H23.50 Cl1 F6 N2.50 O2 P1'
_cod_database_code               7157942
_iucr_refine_instructions_details_constraints
;
#
# Punched on 25/04/16 at 17:50:31
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT O    (    1 ,X'S,U'S)  UNTIL CL   (    1 ) 
CONT H    (   11 ,X'S)  UNTIL H    (  301 ) 
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   ( 121,X'S) H   ( 122,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   ( 203,X'S) H   (2031,X'S) H   (2033,X'S) H   (2032,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
#
# Punched on 25/04/16 at 17:50:31
#
#LIST     16                                                                    
NO 
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 0.064, 0.002 = H(11,U[ISO]) 
REM       H ON O-HETRO ATOM 
DIST 0.82, 0.02 = 
CONT O ( 30) TO H(301) 
REST 0.057, 0.002 = H(301,U[ISO]) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.47837(7) 0.2196(2) 0.45003(12) 0.0420 1.0000 Uani D . . . . .
C2 C 0.43517(8) 0.1394(2) 0.36540(15) 0.0313 1.0000 Uani . . . . . .
C3 C 0.40491(9) 0.0392(3) 0.35176(16) 0.0347 1.0000 Uani . . . . . .
C4 C 0.36025(10) -0.0460(3) 0.26430(18) 0.0411 1.0000 Uani . . . . . .
C5 C 0.34602(9) -0.0351(3) 0.18945(18) 0.0401 1.0000 Uani . . . . . .
C6 C 0.37603(8) 0.0640(2) 0.20009(15) 0.0321 1.0000 Uani . . . . . .
C7 C 0.42024(8) 0.1572(2) 0.28673(15) 0.0292 1.0000 Uani . . . . . .
C8 C 0.36285(9) 0.0724(3) 0.12420(16) 0.0411 1.0000 Uani . . . . . .
C9 C 0.39046(10) 0.1722(3) 0.13215(17) 0.0438 1.0000 Uani . . . . . .
C10 C 0.43159(10) 0.2649(3) 0.21617(17) 0.0394 1.0000 Uani . . . . . .
N11 N 0.44645(7) 0.2576(2) 0.29043(13) 0.0315 1.0000 Uani . . . . . .
C12 C 0.49256(9) 0.3629(2) 0.37573(16) 0.0321 1.0000 Uani . . . . . .
C13 C 0.54904(8) 0.2866(2) 0.45704(15) 0.0286 1.0000 Uani . . . . . .
C14 C 0.55684(9) 0.1424(2) 0.44572(16) 0.0325 1.0000 Uani . . . . . .
C15 C 0.60927(9) 0.0779(2) 0.52020(17) 0.0343 1.0000 Uani . . . . . .
C16 C 0.65468(9) 0.1577(3) 0.60751(17) 0.0355 1.0000 Uani . . . . . .
C17 C 0.64790(9) 0.3027(3) 0.62074(16) 0.0332 1.0000 Uani . . . . . .
C18 C 0.59560(8) 0.3677(2) 0.54678(15) 0.0275 1.0000 Uani . . . . . .
C19 C 0.58603(8) 0.5281(2) 0.55501(15) 0.0307 1.0000 Uani . . . . . .
N20 N 0.63589(7) 0.59719(19) 0.65595(13) 0.0299 1.0000 Uani . . . . . .
C21 C 0.66448(10) 0.6954(3) 0.6678(2) 0.0394 1.0000 Uani . . . . . .
C22 C 0.71204(11) 0.7702(3) 0.7572(2) 0.0444 1.0000 Uani . . . . . .
C23 C 0.72995(10) 0.7439(3) 0.83548(19) 0.0435 1.0000 Uani . . . . . .
C24 C 0.65247(8) 0.5650(2) 0.73378(15) 0.0281 1.0000 Uani . . . . . .
C25 C 0.70081(9) 0.6408(2) 0.82605(16) 0.0336 1.0000 Uani . . . . . .
C26 C 0.71891(10) 0.6145(3) 0.90688(17) 0.0438 1.0000 Uani . . . . . .
C27 C 0.69028(10) 0.5175(3) 0.89721(18) 0.0449 1.0000 Uani . . . . . .
C28 C 0.64285(10) 0.4419(3) 0.80711(17) 0.0366 1.0000 Uani . . . . . .
C29 C 0.62338(8) 0.4620(2) 0.72570(15) 0.0303 1.0000 Uani . . . . . .
O30 O 0.57791(7) 0.38914(19) 0.63951(12) 0.0376 1.0000 Uani D . . . . .
P101 P 0.68312(3) 0.68041(9) 0.53702(5) 0.0530 1.0000 Uani . . . . . .
F102 F 0.69484(11) 0.8542(3) 0.5713(2) 0.1070 1.0000 Uani . . . . . .
F103 F 0.64728(9) 0.7346(2) 0.43285(15) 0.0746 1.0000 Uani . . . . . .
F104 F 0.73627(9) 0.6788(4) 0.57990(19) 0.1099 1.0000 Uani . . . . . .
F105 F 0.71862(9) 0.6244(4) 0.64098(15) 0.1126 1.0000 Uani . . . . . .
F106 F 0.62906(7) 0.6857(3) 0.49307(13) 0.0746 1.0000 Uani . . . . . .
F107 F 0.67026(11) 0.5071(2) 0.50162(19) 0.0896 1.0000 Uani . . . . . .
N201 N 0.5000 0.5251(4) 0.2500 0.0702 1.0000 Uani S T . . . .
C202 C 0.5000 0.6569(5) 0.2500 0.0494 1.0000 Uani S T . . . .
C203 C 0.500000(10) 0.8230(5) 0.250000(10) 0.0591 1.0000 Uani S T . . . .
Cl1 Cl 0.511932(18) 0.20055(5) 0.61953(3) 0.0266 1.0000 Uani . . . . . .
H31 H 0.4151 0.0276 0.4048 0.0435 1.0000 Uiso R . . . . .
H41 H 0.3400 -0.1124 0.2584 0.0530 1.0000 Uiso R . . . . .
H51 H 0.3156 -0.0961 0.1287 0.0486 1.0000 Uiso R . . . . .
H81 H 0.3341 0.0050 0.0672 0.0516 1.0000 Uiso R . . . . .
H91 H 0.3829 0.1795 0.0826 0.0539 1.0000 Uiso R . . . . .
H101 H 0.4515 0.3391 0.2243 0.0509 1.0000 Uiso R . . . . .
H121 H 0.4910 0.4549 0.3501 0.0397 1.0000 Uiso R . . . . .
H122 H 0.4864 0.3913 0.4048 0.0383 1.0000 Uiso R . . . . .
H141 H 0.5254 0.0861 0.3861 0.0419 1.0000 Uiso R . . . . .
H151 H 0.6143 -0.0221 0.5113 0.0414 1.0000 Uiso R . . . . .
H161 H 0.6910 0.1130 0.6594 0.0436 1.0000 Uiso R . . . . .
H171 H 0.6796 0.3589 0.6821 0.0416 1.0000 Uiso R . . . . .
H191 H 0.5757 0.5989 0.5095 0.0386 1.0000 Uiso R . . . . .
H192 H 0.5556 0.5243 0.5369 0.0383 1.0000 Uiso R . . . . .
H211 H 0.6506 0.7092 0.6107 0.0481 1.0000 Uiso R . . . . .
H221 H 0.7308 0.8398 0.7618 0.0555 1.0000 Uiso R . . . . .
H231 H 0.7625 0.7936 0.8972 0.0545 1.0000 Uiso R . . . . .
H261 H 0.7516 0.6664 0.9687 0.0527 1.0000 Uiso R . . . . .
H271 H 0.7028 0.5019 0.9527 0.0558 1.0000 Uiso R . . . . .
H281 H 0.6229 0.3742 0.8014 0.0447 1.0000 Uiso R . . . . .
H11 H 0.4827(14) 0.200(4) 0.490(2) 0.0664 1.0000 Uiso D . . . . .
H301 H 0.5631(12) 0.334(3) 0.641(2) 0.0601 1.0000 Uiso D . . . . .
H2031 H 0.5264 0.8595 0.2641 0.0725 0.5000 Uiso R . . . . .
H2032 H 0.4641 0.8595 0.1866 0.0725 0.5000 Uiso R . . . . .
H2033 H 0.5094 0.8595 0.2994 0.0725 0.5000 Uiso R . . . . .
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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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 . 110(2) no
O1 . C2 . C3 . 122.1(2) yes
O1 . C2 . C7 . 119.18(19) yes
C3 . C2 . C7 . 118.8(2) yes
C2 . C3 . C4 . 122.5(2) yes
C2 . C3 . H31 . 118.5 no
C4 . C3 . H31 . 119.0 no
C3 . C4 . C5 . 120.3(2) yes
C3 . C4 . H41 . 118.7 no
C5 . C4 . H41 . 121.1 no
C4 . C5 . C6 . 119.6(2) yes
C4 . C5 . H51 . 121.1 no
C6 . C5 . H51 . 119.3 no
C5 . C6 . C7 . 121.3(2) yes
C5 . C6 . C8 . 120.1(2) yes
C7 . C6 . C8 . 118.6(2) yes
C2 . C7 . C6 . 117.5(2) yes
C2 . C7 . N11 . 124.1(2) yes
C6 . C7 . N11 . 118.31(19) yes
C6 . C8 . C9 . 120.6(2) yes
C6 . C8 . H81 . 118.2 no
C9 . C8 . H81 . 121.2 no
C8 . C9 . C10 . 118.4(2) yes
C8 . C9 . H91 . 122.7 no
C10 . C9 . H91 . 118.9 no
C9 . C10 . N11 . 123.0(2) yes
C9 . C10 . H101 . 121.4 no
N11 . C10 . H101 . 115.6 no
C7 . N11 . C10 . 121.0(2) yes
C7 . N11 . C12 . 123.75(17) yes
C10 . N11 . C12 . 115.3(2) yes
N11 . C12 . C13 . 112.78(19) yes
N11 . C12 . H121 . 108.3 no
C13 . C12 . H121 . 110.9 no
N11 . C12 . H122 . 107.1 no
C13 . C12 . H122 . 107.3 no
H121 . C12 . H122 . 110.4 no
C12 . C13 . C14 . 122.6(2) yes
C12 . C13 . C18 . 118.5(2) yes
C14 . C13 . C18 . 118.89(19) yes
C13 . C14 . C15 . 121.2(2) yes
C13 . C14 . H141 . 119.0 no
C15 . C14 . H141 . 119.7 no
C14 . C15 . C16 . 119.8(2) yes
C14 . C15 . H151 . 120.6 no
C16 . C15 . H151 . 119.6 no
C15 . C16 . C17 . 120.1(2) yes
C15 . C16 . H161 . 120.0 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 120.5(2) yes
C16 . C17 . H171 . 120.4 no
C18 . C17 . H171 . 119.1 no
C13 . C18 . C17 . 119.5(2) yes
C13 . C18 . C19 . 117.6(2) yes
C17 . C18 . C19 . 122.8(2) yes
C18 . C19 . N20 . 113.85(16) yes
C18 . C19 . H191 . 109.5 no
N20 . C19 . H191 . 106.0 no
C18 . C19 . H192 . 109.2 no
N20 . C19 . H192 . 108.3 no
H191 . C19 . H192 . 109.9 no
C19 . N20 . C21 . 115.26(19) yes
C19 . N20 . C24 . 123.75(17) yes
C21 . N20 . C24 . 121.0(2) yes
N20 . C21 . C22 . 122.8(2) yes
N20 . C21 . H211 . 115.5 no
C22 . C21 . H211 . 121.7 no
C21 . C22 . C23 . 118.8(2) yes
C21 . C22 . H221 . 119.7 no
C23 . C22 . H221 . 121.6 no
C22 . C23 . C25 . 120.3(2) yes
C22 . C23 . H231 . 120.0 no
C25 . C23 . H231 . 119.8 no
N20 . C24 . C25 . 117.5(2) yes
N20 . C24 . C29 . 123.79(19) yes
C25 . C24 . C29 . 118.70(19) yes
C24 . C25 . C23 . 119.7(2) yes
C24 . C25 . C26 . 119.9(2) yes
C23 . C25 . C26 . 120.4(2) yes
C25 . C26 . C27 . 120.4(2) yes
C25 . C26 . H261 . 118.9 no
C27 . C26 . H261 . 120.7 no
C26 . C27 . C28 . 120.3(2) yes
C26 . C27 . H271 . 119.5 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 122.0(2) yes
C27 . C28 . H281 . 119.2 no
C29 . C28 . H281 . 118.8 no
C24 . C29 . C28 . 118.7(2) yes
C24 . C29 . O30 . 119.52(19) yes
C28 . C29 . O30 . 121.7(2) yes
C29 . O30 . H301 . 113(2) no
F102 . P101 . F103 . 91.03(16) yes
F102 . P101 . F104 . 90.72(16) yes
F103 . P101 . F104 . 89.75(18) yes
F102 . P101 . F105 . 89.49(19) yes
F103 . P101 . F105 . 179.35(16) yes
F104 . P101 . F105 . 90.64(16) yes
F102 . P101 . F106 . 88.26(13) yes
F103 . P101 . F106 . 89.68(14) yes
F104 . P101 . F106 . 178.82(16) yes
F105 . P101 . F106 . 89.94(16) yes
F102 . P101 . F107 . 178.86(14) yes
F103 . P101 . F107 . 88.80(12) yes
F104 . P101 . F107 . 90.41(15) yes
F105 . P101 . F107 . 90.67(15) yes
F106 . P101 . F107 . 90.61(14) yes
N201 . C202 . C203 . 179.992 yes
C202 . C203 . H2031 6_655 109.5 no
C202 . C203 . H2032 6_655 109.5 no
H2031 6_655 C203 . H2032 6_655 109.5 no
C202 . C203 . H2033 6_655 109.5 no
H2031 6_655 C203 . H2033 6_655 109.5 no
H2032 6_655 C203 . H2033 6_655 109.5 no
C202 . C203 . H2031 . 109.5 no
H2031 6_655 C203 . H2031 . 141.1 no
H2032 6_655 C203 . H2031 . 56.3 no
H2033 6_655 C203 . H2031 . 56.3 no
C202 . C203 . H2032 . 109.5 no
H2031 6_655 C203 . H2032 . 56.3 no
H2032 6_655 C203 . H2032 . 141.1 no
H2033 6_655 C203 . H2032 . 56.3 no
H2031 . C203 . H2032 . 109.5 no
C202 . C203 . H2033 . 109.5 no
H2031 6_655 C203 . H2033 . 56.3 no
H2032 6_655 C203 . H2033 . 56.3 no
H2033 6_655 C203 . H2033 . 141.1 no
H2031 . C203 . H2033 . 109.5 no
H2032 . C203 . H2033 . 109.5 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 . 1.342(3) yes
O1 . H11 . 0.840(17) no
C2 . C3 . 1.377(3) yes
C2 . C7 . 1.437(3) yes
C3 . C4 . 1.399(4) yes
C3 . H31 . 0.965 no
C4 . C5 . 1.362(4) yes
C4 . H41 . 0.966 no
C5 . C6 . 1.405(3) yes
C5 . H51 . 0.977 no
C6 . C7 . 1.427(3) yes
C6 . C8 . 1.417(3) yes
C7 . N11 . 1.386(3) yes
C8 . C9 . 1.367(4) yes
C8 . H81 . 0.967 no
C9 . C10 . 1.388(4) yes
C9 . H91 . 0.959 no
C10 . N11 . 1.328(3) yes
C10 . H101 . 0.966 no
N11 . C12 . 1.491(3) yes
C12 . C13 . 1.515(3) yes
C12 . H121 . 0.981 no
C12 . H122 . 0.984 no
C13 . C14 . 1.385(3) yes
C13 . C18 . 1.411(3) yes
C14 . C15 . 1.385(4) yes
C14 . H141 . 0.952 no
C15 . C16 . 1.377(4) yes
C15 . H151 . 0.964 no
C16 . C17 . 1.392(3) yes
C16 . H161 . 0.959 no
C17 . C18 . 1.385(3) yes
C17 . H171 . 0.967 no
C18 . C19 . 1.514(3) yes
C19 . N20 . 1.488(3) yes
C19 . H191 . 0.990 no
C19 . H192 . 0.997 no
N20 . C21 . 1.334(3) yes
N20 . C24 . 1.390(3) yes
C21 . C22 . 1.389(4) yes
C21 . H211 . 0.960 no
C22 . C23 . 1.355(4) yes
C22 . H221 . 0.951 no
C23 . C25 . 1.414(3) yes
C23 . H231 . 0.949 no
C24 . C25 . 1.423(3) yes
C24 . C29 . 1.432(3) yes
C25 . C26 . 1.408(3) yes
C26 . C27 . 1.360(4) yes
C26 . H261 . 0.960 no
C27 . C28 . 1.397(4) yes
C27 . H271 . 0.962 no
C28 . C29 . 1.377(3) yes
C28 . H281 . 0.963 no
C29 . O30 . 1.339(3) yes
O30 . H301 . 0.839(17) no
P101 . F102 . 1.586(2) yes
P101 . F103 . 1.581(2) yes
P101 . F104 . 1.569(2) yes
P101 . F105 . 1.587(3) yes
P101 . F106 . 1.592(2) yes
P101 . F107 . 1.583(2) yes
N201 . C202 . 1.141(5) yes
C202 . C203 . 1.439(5) yes
C203 . H2031 6_655 0.950 no
C203 . H2032 6_655 0.950 no
C203 . H2033 6_655 0.950 no
C203 . H2031 . 0.950 no
C203 . H2032 . 0.950 no
C203 . H2033 . 0.950 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
C10 . H101 . N201 . 176.30(7) 0.966 2.301 3.265(5) 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
-7 1 1 x .
4 0 0 x .
-12 0 4 x .
