#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:25:26 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570294.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_1570294
loop_
_publ_author_name
'Kalita, Kalyan Jyoti'
'Mondal, Saikat'
'Reddy, C. Malla'
'Vijayaraghavan, Ratheesh K.'
_publ_section_title
;
 Thermally activated delayed fluorescence in a mechanically soft
 charge-transfer complex: role of the locally excited state.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              13870
_journal_page_last               13878
_journal_paper_doi               10.1039/d3sc03267a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C4 F2 N), C16 H10'
_chemical_formula_sum            'C24 H10 F4 N2'
_chemical_formula_weight         402.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.715(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0212(3)
_cell_length_b                   8.3368(2)
_cell_length_c                   15.4457(4)
_cell_measurement_reflns_used    9199
_cell_measurement_temperature    99.97(12)
_cell_measurement_theta_max      68.0220
_cell_measurement_theta_min      3.2020
_cell_volume                     1774.00(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  35.00   0.50    0.23    --  -40.58  12.00-150.00  118
  2  ω    -64.00  27.00   0.50    0.23    --  -40.58  64.00-120.00  182
  3  ω    -24.00  35.00   0.50    0.23    --  -40.58  12.00 -60.00  118
  4  ω    -47.00 -15.00   0.50    0.91    --  -82.50  42.00  90.00   64
  5  ω    -25.00  43.00   0.50    0.23    --   40.58 -38.00-120.00  136
  6  ω    -35.00  24.00   0.50    0.23    --   40.58 -12.00-180.00  118
  7  ω    -25.00  43.00   0.50    0.23    --   40.58 -38.00   0.00  136
  8  ω    -29.00  31.00   0.50    0.23    --   40.58 -25.00  60.00  120
  9  ω     83.00 164.00   0.50    0.91    --   96.35  33.00 120.00  162
 10  ω     81.00 165.00   0.50    0.91    --   96.35 145.00  60.00  168
 11  ω     99.00 160.00   0.50    0.91    --   96.35 117.00 -60.00  122
 12  ω    104.00 166.00   0.50    0.91    --   96.35 105.00 -76.00  124
 13  ω    105.00 170.00   0.50    0.91    --   96.35  96.00-150.00  130
 14  ω     14.00 109.00   0.50    0.23    --   40.58  77.00 -30.00  190
 15  ω     30.00  57.00   0.50    0.91    --   96.35 -50.00  60.00   54
 16  ω     29.00  83.00   0.50    0.91    --   96.35 -68.00   0.00  108
 17  ω     28.00  68.00   0.50    0.91    --   96.35 -59.00-150.00   80
 18  ω     28.00 105.00   0.50    0.91    --   96.35 -77.00-180.00  154
 19  ω     29.00  83.00   0.50    0.91    --   96.35 -68.00-180.00  108
 20  ω     28.00  68.00   0.50    0.91    --   96.35 -59.00-180.00   80
 21  ω     30.00  57.00   0.50    0.91    --   96.35 -50.00-180.00   54
 22  ω     30.00  57.00   0.50    0.91    --   96.35 -50.00-150.00   54
 23  ω     30.00  57.00   0.50    0.91    --   96.35 -50.00-120.00   54
 24  ω     30.00  57.00   0.50    0.91    --   96.35 -50.00   0.00   54
 25  ω     30.00  57.00   0.50    0.91    --   96.35 -50.00  30.00   54
 26  ω     30.00  57.00   0.50    0.91    --   96.35 -50.00  90.00   54
 27  ω     44.00 127.00   0.50    0.91    --   96.35-145.00  60.00  166
 28  ω     18.00  78.00   0.50    0.23    --   40.58-105.00-176.00  120
 29  ω     27.00 108.00   0.50    0.91    --   96.35-105.00-176.00  162
 30  ω     44.00 127.00   0.50    0.91    --   96.35-145.00  30.00  166
 31  ω     18.00  78.00   0.50    0.23    --   40.58-104.00-120.00  120
 32  ω   -107.00 -25.00   0.50    0.23    --  -40.58 -38.00   0.00  164
 33  ω   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00-150.00  190
 34  ω   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00 -30.00  190
 35  ω   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00  30.00  190
 36  ω   -108.00 -17.00   0.50    0.23    --  -40.58 -64.00  90.00  182
 37  ω   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00 150.00  190
 38  ω   -108.00 -17.00   0.50    0.23    --  -40.58 -64.00-120.00  182
 39  ω   -107.00 -21.00   0.50    0.23    --  -40.58 -50.00-120.00  172
 40  ω    -82.00 -12.00   0.50    0.91    --  -82.50 105.00 -76.00  140
 41  ω    -78.00   4.00   0.50    0.23    --  -40.58 105.00 -76.00  164
 42  ω   -107.00 -25.00   0.50    0.23    --  -40.58 -38.00 150.00  164
 43  ω   -150.00 -69.00   0.50    0.91    --  -82.50 -33.00   0.00  162
 44  ω   -153.00 -78.00   0.50    0.91    --  -82.50 -87.00 -60.00  150
 45  ω   -152.00 -83.00   0.50    0.91    --  -82.50-105.00-176.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0081947000
_diffrn_orient_matrix_UB_12      -0.1064064000
_diffrn_orient_matrix_UB_13      -0.0825913000
_diffrn_orient_matrix_UB_21      0.0384027000
_diffrn_orient_matrix_UB_22      -0.1444737000
_diffrn_orient_matrix_UB_23      0.0585044000
_diffrn_orient_matrix_UB_31      -0.1046518000
_diffrn_orient_matrix_UB_32      -0.0445615000
_diffrn_orient_matrix_UB_33      0.0077511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16874
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.076
_diffrn_reflns_theta_min         3.208
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+3.5939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2821
_reflns_number_total             3194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03267a4.cif
_cod_data_source_block           kjk-py-tfdcnb-2-100k_test1
_cod_depositor_comments
'Adding full bibliography for 1570291--1570296.cif.'
_cod_database_code               1570294
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N F'
_chemical_oxdiff_usercomment     100K
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.631
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.759
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 0.99977(11) 0.26003(18) 0.61913(10) 0.0283(4) Uani 1 1 d . . . . .
F002 F 1.06874(11) 0.55344(19) 0.67373(9) 0.0274(4) Uani 1 1 d . . . . .
F003 F 0.48017(11) 0.21327(19) 0.57849(11) 0.0313(4) Uani 1 1 d . . . . .
F004 F 0.54919(11) 0.4695(2) 0.67745(10) 0.0317(4) Uani 1 1 d . . . . .
N005 N 0.90082(17) 0.0708(3) 0.41392(16) 0.0311(6) Uani 1 1 d . . . . .
N006 N 0.39377(17) 0.1238(3) 0.35463(17) 0.0339(6) Uani 1 1 d . . . . .
C007 C 0.99960(18) 0.3775(3) 0.56029(17) 0.0216(5) Uani 1 1 d . . . . .
C008 C 0.73102(17) 0.4080(3) 0.49072(17) 0.0211(5) Uani 1 1 d . . . . .
C009 C 1.03480(18) 0.5264(3) 0.58838(16) 0.0213(5) Uani 1 1 d . . . . .
C00A C 0.46291(17) 0.3678(3) 0.44883(17) 0.0229(6) Uani 1 1 d . . . . .
C00B C 0.77236(17) 0.5337(3) 0.54875(17) 0.0205(5) Uani 1 1 d . . . . .
C00C C 0.96485(17) 0.3482(3) 0.47174(17) 0.0214(5) Uani 1 1 d . . . . .
C00D C 0.78838(17) 0.6880(3) 0.51447(17) 0.0221(5) Uani 1 1 d . . . . .
C00E C 0.79965(18) 0.5043(3) 0.64067(17) 0.0232(6) Uani 1 1 d . . . . .
C00F C 0.48924(18) 0.3542(3) 0.53981(18) 0.0235(6) Uani 1 1 d . . . . .
C00G C 0.52546(18) 0.4842(3) 0.59043(17) 0.0240(6) Uani 1 1 d . . . . .
C00H C 0.71497(18) 0.2539(3) 0.52552(18) 0.0228(6) Uani 1 1 d . . . . .
C00I C 0.92923(18) 0.1933(3) 0.44042(17) 0.0234(6) Uani 1 1 d . . . . .
C00J C 0.83111(18) 0.8071(3) 0.57194(18) 0.0260(6) Uani 1 1 d . . . . .
H00J H 0.842268 0.910127 0.549491 0.031 Uiso 1 1 calc R U . . .
C00K C 0.70468(18) 0.4375(3) 0.39876(17) 0.0231(6) Uani 1 1 d . . . . .
C00L C 0.76052(18) 0.7130(3) 0.42054(17) 0.0249(6) Uani 1 1 d . . . . .
H00L H 0.770162 0.815553 0.396725 0.030 Uiso 1 1 calc R U . . .
C00M C 0.78298(19) 0.3469(3) 0.67353(18) 0.0261(6) Uani 1 1 d . . . . .
H00M H 0.800609 0.325799 0.734857 0.031 Uiso 1 1 calc R U . . .
C00N C 0.74297(19) 0.2297(3) 0.61902(18) 0.0258(6) Uani 1 1 d . . . . .
H00N H 0.732849 0.127462 0.642959 0.031 Uiso 1 1 calc R U . . .
C00O C 0.72128(18) 0.5949(3) 0.36600(18) 0.0264(6) Uani 1 1 d . . . . .
H00O H 0.704145 0.615707 0.304603 0.032 Uiso 1 1 calc R U . . .
C00P C 0.84200(19) 0.6282(3) 0.69571(18) 0.0268(6) Uani 1 1 d . . . . .
H00P H 0.860258 0.609635 0.757257 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.67337(18) 0.1338(3) 0.46739(18) 0.0267(6) Uani 1 1 d . . . . .
H00Q H 0.662161 0.030684 0.489673 0.032 Uiso 1 1 calc R U . . .
C00R C 0.85769(19) 0.7775(3) 0.66172(18) 0.0270(6) Uani 1 1 d . . . . .
H00R H 0.886808 0.860207 0.700018 0.032 Uiso 1 1 calc R U . . .
C00S C 0.64823(19) 0.1631(3) 0.37763(19) 0.0278(6) Uani 1 1 d . . . . .
H00S H 0.620182 0.079701 0.339261 0.033 Uiso 1 1 calc R U . . .
C00T C 0.66350(18) 0.3124(3) 0.34318(18) 0.0268(6) Uani 1 1 d . . . . .
H00T H 0.645990 0.330302 0.281528 0.032 Uiso 1 1 calc R U . . .
C00U C 0.42460(18) 0.2322(3) 0.39625(18) 0.0264(6) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F001 C007 C009 119.5(2) . . ?
F001 C007 C00C 119.9(2) . . ?
C009 C007 C00C 120.6(2) . . ?
C00H C008 C00B 119.9(2) . . ?
C00K C008 C00B 120.0(2) . . ?
C00K C008 C00H 120.2(2) . . ?
F002 C009 C007 120.3(2) . . ?
F002 C009 C00C 119.0(2) . 3_766 ?
C007 C009 C00C 120.7(2) . 3_766 ?
C00F C00A C00G 118.7(2) . 3_666 ?
C00F C00A C00U 120.5(2) . . ?
C00G C00A C00U 120.7(2) 3_666 . ?
C00D C00B C008 120.1(2) . . ?
C00E C00B C008 120.1(2) . . ?
C00E C00B C00D 119.7(2) . . ?
C007 C00C C009 118.7(2) . 3_766 ?
C007 C00C C00I 121.8(2) . . ?
C009 C00C C00I 119.5(2) 3_766 . ?
C00B C00D C00L 118.1(2) . . ?
C00J C00D C00B 119.1(2) . . ?
C00J C00D C00L 122.8(2) . . ?
C00B C00E C00M 118.5(2) . . ?
C00P C00E C00B 119.0(2) . . ?
C00P C00E C00M 122.5(2) . . ?
F003 C00F C00A 119.7(2) . . ?
F003 C00F C00G 119.6(2) . . ?
C00G C00F C00A 120.7(2) . . ?
F004 C00G C00A 119.6(2) . 3_666 ?
F004 C00G C00F 119.9(2) . . ?
C00F C00G C00A 120.6(2) . 3_666 ?
C008 C00H C00N 118.2(2) . . ?
C00Q C00H C008 118.6(2) . . ?
C00Q C00H C00N 123.2(2) . . ?
N005 C00I C00C 178.7(3) . . ?
C00D C00J H00J 119.5 . . ?
C00R C00J C00D 120.9(3) . . ?
C00R C00J H00J 119.5 . . ?
C008 C00K C00O 118.7(2) . . ?
C00T C00K C008 118.9(2) . . ?
C00T C00K C00O 122.4(2) . . ?
C00D C00L H00L 119.2 . . ?
C00O C00L C00D 121.7(2) . . ?
C00O C00L H00L 119.2 . . ?
C00E C00M H00M 119.4 . . ?
C00N C00M C00E 121.2(2) . . ?
C00N C00M H00M 119.4 . . ?
C00H C00N H00N 119.0 . . ?
C00M C00N C00H 122.1(3) . . ?
C00M C00N H00N 119.0 . . ?
C00K C00O H00O 119.3 . . ?
C00L C00O C00K 121.4(2) . . ?
C00L C00O H00O 119.3 . . ?
C00E C00P H00P 119.6 . . ?
C00R C00P C00E 120.9(3) . . ?
C00R C00P H00P 119.6 . . ?
C00H C00Q H00Q 119.5 . . ?
C00S C00Q C00H 120.9(3) . . ?
C00S C00Q H00Q 119.5 . . ?
C00J C00R H00R 119.8 . . ?
C00P C00R C00J 120.4(3) . . ?
C00P C00R H00R 119.8 . . ?
C00Q C00S H00S 119.6 . . ?
C00T C00S C00Q 120.9(3) . . ?
C00T C00S H00S 119.6 . . ?
C00K C00T H00T 119.8 . . ?
C00S C00T C00K 120.5(3) . . ?
C00S C00T H00T 119.8 . . ?
N006 C00U C00A 179.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C007 1.336(3) . ?
F002 C009 1.335(3) . ?
F003 C00F 1.335(3) . ?
F004 C00G 1.329(3) . ?
N005 C00I 1.144(4) . ?
N006 C00U 1.146(4) . ?
C007 C009 1.376(4) . ?
C007 C00C 1.385(4) . ?
C008 C00B 1.430(4) . ?
C008 C00H 1.426(4) . ?
C008 C00K 1.421(4) . ?
C009 C00C 1.399(4) 3_766 ?
C00A C00F 1.390(4) . ?
C00A C00G 1.397(4) 3_666 ?
C00A C00U 1.437(4) . ?
C00B C00D 1.424(4) . ?
C00B C00E 1.421(4) . ?
C00C C00I 1.436(4) . ?
C00D C00J 1.391(4) . ?
C00D C00L 1.446(4) . ?
C00E C00M 1.441(4) . ?
C00E C00P 1.398(4) . ?
C00F C00G 1.377(4) . ?
C00H C00N 1.439(4) . ?
C00H C00Q 1.398(4) . ?
C00J H00J 0.9500 . ?
C00J C00R 1.390(4) . ?
C00K C00O 1.441(4) . ?
C00K C00T 1.405(4) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.345(4) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.343(4) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00R 1.384(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.387(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00T 1.386(4) . ?
C00T H00T 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C007 C009 F002 -0.1(4) . . . . ?
F001 C007 C009 C00C -179.8(2) . . . 3_766 ?
F001 C007 C00C C009 179.8(2) . . . 3_766 ?
F001 C007 C00C C00I -0.6(4) . . . . ?
F003 C00F C00G F004 -1.4(4) . . . . ?
F003 C00F C00G C00A 178.9(2) . . . 3_666 ?
C008 C00B C00D C00J -178.3(2) . . . . ?
C008 C00B C00D C00L 0.8(3) . . . . ?
C008 C00B C00E C00M -1.2(3) . . . . ?
C008 C00B C00E C00P 178.5(2) . . . . ?
C008 C00H C00N C00M 0.2(4) . . . . ?
C008 C00H C00Q C00S 0.1(4) . . . . ?
C008 C00K C00O C00L -0.2(4) . . . . ?
C008 C00K C00T C00S 0.4(4) . . . . ?
C009 C007 C00C C009 -0.7(4) . . . 3_766 ?
C009 C007 C00C C00I 178.9(2) . . . . ?
C00A C00F C00G F004 179.2(2) . . . . ?
C00A C00F C00G C00A -0.5(4) . . . 3_666 ?
C00B C008 C00H C00N -1.1(3) . . . . ?
C00B C008 C00H C00Q 179.2(2) . . . . ?
C00B C008 C00K C00O 0.5(3) . . . . ?
C00B C008 C00K C00T -179.5(2) . . . . ?
C00B C00D C00J C00R -0.3(4) . . . . ?
C00B C00D C00L C00O -0.6(4) . . . . ?
C00B C00E C00M C00N 0.3(4) . . . . ?
C00B C00E C00P C00R -0.2(4) . . . . ?
C00C C007 C009 F002 -179.6(2) . . . . ?
C00C C007 C009 C00C 0.8(4) . . . 3_766 ?
C00D C00B C00E C00M -179.7(2) . . . . ?
C00D C00B C00E C00P -0.1(3) . . . . ?
C00D C00J C00R C00P 0.0(4) . . . . ?
C00D C00L C00O C00K 0.3(4) . . . . ?
C00E C00B C00D C00J 0.3(3) . . . . ?
C00E C00B C00D C00L 179.4(2) . . . . ?
C00E C00M C00N C00H 0.2(4) . . . . ?
C00E C00P C00R C00J 0.3(4) . . . . ?
C00G C00A C00F F003 -178.9(2) 3_666 . . . ?
C00G C00A C00F C00G 0.5(4) 3_666 . . . ?
C00H C008 C00B C00D -179.9(2) . . . . ?
C00H C008 C00B C00E 1.6(3) . . . . ?
C00H C008 C00K C00O 179.5(2) . . . . ?
C00H C008 C00K C00T -0.5(3) . . . . ?
C00H C00Q C00S C00T -0.1(4) . . . . ?
C00J C00D C00L C00O 178.5(2) . . . . ?
C00K C008 C00B C00D -0.8(3) . . . . ?
C00K C008 C00B C00E -179.4(2) . . . . ?
C00K C008 C00H C00N 179.9(2) . . . . ?
C00K C008 C00H C00Q 0.2(4) . . . . ?
C00L C00D C00J C00R -179.3(2) . . . . ?
C00M C00E C00P C00R 179.4(2) . . . . ?
C00N C00H C00Q C00S -179.6(2) . . . . ?
C00O C00K C00T C00S -179.6(2) . . . . ?
C00P C00E C00M C00N -179.4(2) . . . . ?
C00Q C00H C00N C00M 179.9(3) . . . . ?
C00Q C00S C00T C00K -0.1(4) . . . . ?
C00T C00K C00O C00L 179.8(2) . . . . ?
C00U C00A C00F F003 1.0(4) . . . . ?
C00U C00A C00F C00G -179.6(2) . . . . ?
