#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558047.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_1558047
loop_
_publ_author_name
'Fu, Xiangyu'
'Han, Han'
'Zhang, Di'
'Yu, Han'
'He, Qilin'
'Zhao, Dahui'
_publ_section_title
;
 A polycyclic aromatic hydrocarbon diradical with pH-responsive magnetic
 properties.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5565
_journal_page_last               5571
_journal_paper_doi               10.1039/d0sc00770f
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'B F4, C40 H35'
_chemical_formula_sum            'C40 H35 B F4'
_chemical_formula_weight         602.49
_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             2019-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-09 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.99110(10)
_cell_length_b                   34.2594(3)
_cell_length_c                   15.9758(2)
_cell_measurement_reflns_used    17522
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      74.6930
_cell_measurement_theta_min      3.1710
_cell_volume                     6255.29(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 120.00   0.50    1.00    --   47.20  38.00 -60.00  170
  2  ω     83.00 169.00   0.50    3.00    --  103.25  90.00 -77.00  172
  3  ω    114.00 168.00   0.50    3.00    --  103.25 125.00 -30.00  108
  4  ω    105.00 166.00   0.50    3.00    --  103.25  45.00-120.00  122
  5  ω     92.00 157.00   0.50    3.00    --  103.25  30.00  30.00  130
  6  ω     87.00 130.00   0.50    3.00    --  103.25 -90.00 167.00   86
  7  ω     60.00  86.00   0.50    3.00    --  103.25 -90.00 167.00   52
  8  ω     32.00  97.00   0.50    3.00    --  103.25 -94.00 150.00  130
  9  ω     45.00 101.00   0.50    3.00    --  103.25 -94.00   0.00  112
 10  ω     13.00  73.00   0.50    1.00    --   47.20 -90.00 167.00  120
 11  ω    -49.00 -22.00   0.50    1.00    --  -47.20  90.00 -77.00   54
 12  ω    -70.00 -27.00   0.50    3.00    --  -99.00  90.00 -77.00   86
 13  ω   -117.00 -29.00   0.50    3.00    --  -99.00 125.00 -60.00  176
 14  ω   -162.00 -83.00   0.50    3.00    --  -99.00 -61.00-150.00  158
 15  ω   -120.00 -72.00   0.50    1.00    --  -47.20-125.00 -60.00   96
 16  ω   -103.00 -78.00   0.50    1.00    --  -47.20-125.00 -30.00   50
 17  ω   -120.00 -72.00   0.50    1.00    --  -47.20-125.00  60.00   96
 18  ω   -120.00 -85.00   0.50    3.00    --  -99.00 -61.00  30.00   70
 19  ω   -158.00-132.00   0.50    3.00    --  -99.00 -90.00 167.00   52
 20  ω   -167.00-141.00   0.50    3.00    --  -99.00 -61.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036057000
_diffrn_orient_matrix_UB_12      -0.0291680000
_diffrn_orient_matrix_UB_13      -0.0741563000
_diffrn_orient_matrix_UB_21      0.0752483000
_diffrn_orient_matrix_UB_22      -0.0288234000
_diffrn_orient_matrix_UB_23      0.0679117000
_diffrn_orient_matrix_UB_31      -0.1117563000
_diffrn_orient_matrix_UB_32      -0.0184680000
_diffrn_orient_matrix_UB_33      0.0111932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46687
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.565
_diffrn_reflns_theta_min         2.579
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1674P)²+4.9372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2649
_refine_ls_wR_factor_ref         0.2848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9812
_reflns_number_total             12449
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00770f2.cif
_cod_data_source_block           tx1094
_cod_depositor_comments
;Adding full bibliography for 1558047.cif.

 Adding full bibliography for 1558047.cif.
;
_cod_database_code               1558047
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHF
_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.
;
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C22A(H22A)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C20(H20), C25(H25), C27(H27), C34(H34), C36(H36),
  C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C8A(H8A), C10A(H10A), C11A(H11A),
 C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C20A(H20A), C25A(H25A),
 C27A(H27A), C34A(H34A), C36A(H36A)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C38A(H38D,H38E,H38F), C39A(H39D,
 H39E,H39F), C40A(H40D,H40E,H40F)
;
_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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.736
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
F1 F 0.8826(4) 0.57464(13) 0.6505(2) 0.1370(15) Uani 1 1 d . . . . .
F2 F 0.9570(5) 0.53648(17) 0.7552(7) 0.285(5) Uani 1 1 d . . . . .
F3 F 0.7763(5) 0.52600(16) 0.6880(3) 0.196(3) Uani 1 1 d . . . . .
F4 F 0.8239(4) 0.57770(9) 0.7651(2) 0.1181(12) Uani 1 1 d . . . . .
B1 B 0.8582(5) 0.55324(13) 0.7131(4) 0.0761(14) Uani 1 1 d . . . . .
F1A F 0.8977(5) 0.72913(18) 0.6253(3) 0.182(2) Uani 1 1 d . . . . .
F2A F 0.7189(4) 0.73922(13) 0.5820(3) 0.1418(15) Uani 1 1 d . . . . .
F3A F 0.7871(7) 0.70116(15) 0.5013(3) 0.246(4) Uani 1 1 d . . . . .
F4A F 0.8195(4) 0.76248(16) 0.5034(3) 0.1593(18) Uani 1 1 d . . . . .
B1A B 0.8090(4) 0.73039(19) 0.5524(3) 0.0772(14) Uani 1 1 d . . . . .
C1 C 1.1704(2) 0.58739(8) 0.56579(18) 0.0426(6) Uani 1 1 d . . . . .
C2 C 1.1726(3) 0.62529(9) 0.5356(2) 0.0497(7) Uani 1 1 d . . . . .
H2 H 1.176692 0.646434 0.572939 0.060 Uiso 1 1 calc R . . . .
C3 C 1.1685(3) 0.63109(9) 0.4486(2) 0.0547(8) Uani 1 1 d . . . . .
H3 H 1.168362 0.656351 0.427244 0.066 Uiso 1 1 calc R . . . .
C4 C 1.1645(3) 0.59935(10) 0.3930(2) 0.0545(8) Uani 1 1 d . . . . .
H4 H 1.164136 0.603802 0.335483 0.065 Uiso 1 1 calc R . . . .
C5 C 1.1612(3) 0.56155(9) 0.42165(19) 0.0499(7) Uani 1 1 d . . . . .
H5 H 1.157507 0.540468 0.384236 0.060 Uiso 1 1 calc R . . . .
C6 C 1.1635(3) 0.55596(8) 0.50897(18) 0.0423(6) Uani 1 1 d . . . . .
C7 C 1.1616(2) 0.52008(8) 0.55739(17) 0.0402(6) Uani 1 1 d . . . . .
C8 C 1.1506(3) 0.48179(8) 0.53051(17) 0.0416(6) Uani 1 1 d . . . . .
H8 H 1.143162 0.475874 0.472266 0.050 Uiso 1 1 calc R . . . .
C9 C 1.1503(2) 0.45142(8) 0.58966(17) 0.0387(6) Uani 1 1 d . . . . .
C10 C 1.1298(3) 0.41399(8) 0.55031(18) 0.0446(6) Uani 1 1 d . . . . .
H10 H 1.119993 0.413786 0.490296 0.054 Uiso 1 1 calc R . . . .
C11 C 1.1219(3) 0.37837(8) 0.58532(18) 0.0455(6) Uani 1 1 d . . . . .
H11 H 1.097004 0.358459 0.544325 0.055 Uiso 1 1 calc R . . . .
C12 C 1.1454(2) 0.36646(8) 0.67392(18) 0.0398(6) Uani 1 1 d . . . . .
C13 C 1.1350(3) 0.32595(8) 0.6858(2) 0.0476(7) Uani 1 1 d . . . . .
H13 H 1.104969 0.310248 0.636612 0.057 Uiso 1 1 calc R . . . .
C14 C 1.1677(3) 0.30895(8) 0.7672(2) 0.0494(7) Uani 1 1 d . . . . .
H14 H 1.159188 0.282204 0.773206 0.059 Uiso 1 1 calc R . . . .
C15 C 1.2137(3) 0.33232(9) 0.84103(19) 0.0480(7) Uani 1 1 d . . . . .
H15 H 1.240845 0.320921 0.896330 0.058 Uiso 1 1 calc R . . . .
C16 C 1.2193(3) 0.37183(8) 0.83255(19) 0.0457(6) Uani 1 1 d . . . . .
H16 H 1.248225 0.386759 0.883123 0.055 Uiso 1 1 calc R . . . .
C17 C 1.1828(2) 0.39135(7) 0.74987(17) 0.0372(5) Uani 1 1 d . . . . .
C18 C 1.1825(2) 0.43323(7) 0.75107(16) 0.0356(5) Uani 1 1 d . . . . .
C19 C 1.1666(2) 0.46049(7) 0.68169(16) 0.0365(5) Uani 1 1 d . . . . .
C20 C 1.1719(2) 0.50115(8) 0.70503(17) 0.0379(5) Uani 1 1 d . . . . .
H20 H 1.176533 0.508038 0.762288 0.046 Uiso 1 1 calc R . . . .
C21 C 1.1704(2) 0.52985(8) 0.64570(17) 0.0385(6) Uani 1 1 d . . . . .
C22 C 1.1730(3) 0.57382(8) 0.65683(17) 0.0410(6) Uani 1 1 d . . . . .
H22 H 1.098874 0.581616 0.665826 0.049 Uiso 1 1 calc R . . . .
C23 C 1.2716(3) 0.59164(8) 0.73119(18) 0.0423(6) Uani 1 1 d . . . . .
C24 C 1.2437(3) 0.62033(9) 0.78473(19) 0.0492(7) Uani 1 1 d . . . . .
C25 C 1.3336(3) 0.63747(10) 0.8516(2) 0.0600(8) Uani 1 1 d . . . . .
H25 H 1.315212 0.656781 0.886148 0.072 Uiso 1 1 calc R . . . .
C26 C 1.4481(3) 0.62661(11) 0.8676(2) 0.0632(9) Uani 1 1 d . . . . .
C27 C 1.4747(3) 0.59909(11) 0.8134(2) 0.0595(8) Uani 1 1 d . . . . .
H27 H 1.552575 0.592252 0.822849 0.071 Uiso 1 1 calc R . . . .
C28 C 1.3889(3) 0.58116(9) 0.7449(2) 0.0489(7) Uani 1 1 d . . . . .
C29 C 1.1199(3) 0.63381(10) 0.7722(3) 0.0611(9) Uani 1 1 d . . . . .
H29A H 1.087658 0.644151 0.714049 0.092 Uiso 1 1 calc GR . . . .
H29B H 1.119985 0.653723 0.814520 0.092 Uiso 1 1 calc GR . . . .
H29C H 1.073416 0.612133 0.780174 0.092 Uiso 1 1 calc GR . . . .
C30 C 1.5450(5) 0.64399(15) 0.9436(3) 0.0930(15) Uani 1 1 d . . . . .
H30A H 1.590839 0.661720 0.920994 0.139 Uiso 1 1 calc GR . . . .
H30B H 1.594182 0.623423 0.975409 0.139 Uiso 1 1 calc GR . . . .
H30C H 1.510918 0.657765 0.982141 0.139 Uiso 1 1 calc GR . . . .
C31 C 1.4274(3) 0.55220(10) 0.6890(2) 0.0581(8) Uani 1 1 d . . . . .
H31A H 1.407565 0.526318 0.702634 0.087 Uiso 1 1 calc GR . . . .
H31B H 1.510560 0.554063 0.700332 0.087 Uiso 1 1 calc GR . . . .
H31C H 1.388809 0.557658 0.628145 0.087 Uiso 1 1 calc GR . . . .
C32 C 1.2048(2) 0.45008(7) 0.84202(16) 0.0366(5) Uani 1 1 d . . . . .
C33 C 1.1116(2) 0.45311(7) 0.87777(17) 0.0392(6) Uani 1 1 d . . . . .
C34 C 1.1365(3) 0.46438(8) 0.96497(19) 0.0454(6) Uani 1 1 d . . . . .
H34 H 1.075363 0.467100 0.989012 0.054 Uiso 1 1 calc R . . . .
C35 C 1.2508(3) 0.47177(9) 1.01770(19) 0.0484(7) Uani 1 1 d . . . . .
C36 C 1.3395(3) 0.46940(9) 0.98005(19) 0.0469(7) Uani 1 1 d . . . . .
H36 H 1.415646 0.474857 1.014155 0.056 Uiso 1 1 calc R . . . .
C37 C 1.3188(2) 0.45906(8) 0.89228(17) 0.0415(6) Uani 1 1 d . . . . .
C38 C 0.9881(3) 0.44422(10) 0.8242(2) 0.0499(7) Uani 1 1 d . . . . .
H38A H 0.960015 0.464441 0.781368 0.075 Uiso 1 1 calc GR . . . .
H38B H 0.939435 0.442896 0.862003 0.075 Uiso 1 1 calc GR . . . .
H38C H 0.985902 0.419645 0.794853 0.075 Uiso 1 1 calc GR . . . .
C39 C 1.2750(4) 0.48127(12) 1.1133(2) 0.0672(10) Uani 1 1 d . . . . .
H39A H 1.223337 0.501708 1.119655 0.101 Uiso 1 1 calc GR . . . .
H39B H 1.354613 0.489725 1.137266 0.101 Uiso 1 1 calc GR . . . .
H39C H 1.262352 0.458448 1.144136 0.101 Uiso 1 1 calc GR . . . .
C40 C 1.4191(3) 0.45627(13) 0.8539(2) 0.0644(9) Uani 1 1 d . . . . .
H40A H 1.419884 0.430767 0.829165 0.097 Uiso 1 1 calc GR . . . .
H40B H 1.491499 0.460661 0.899233 0.097 Uiso 1 1 calc GR . . . .
H40C H 1.409546 0.475612 0.808759 0.097 Uiso 1 1 calc GR . . . .
C1A C 0.4069(3) 0.89966(9) 0.7477(2) 0.0522(7) Uani 1 1 d . . . . .
C2A C 0.3711(3) 0.93580(10) 0.7688(2) 0.0563(8) Uani 1 1 d . . . . .
H2A H 0.306837 0.948304 0.730540 0.068 Uiso 1 1 calc R . . . .
C3A C 0.4322(4) 0.95295(11) 0.8474(3) 0.0630(9) Uani 1 1 d . . . . .
H3A H 0.409943 0.977469 0.861591 0.076 Uiso 1 1 calc R . . . .
C4A C 0.5271(4) 0.93399(12) 0.9059(3) 0.0672(9) Uani 1 1 d . . . . .
H4A H 0.568872 0.946137 0.958053 0.081 Uiso 1 1 calc R . . . .
C5A C 0.5592(3) 0.89686(11) 0.8862(2) 0.0613(8) Uani 1 1 d . . . . .
H5A H 0.620864 0.883745 0.925776 0.074 Uiso 1 1 calc R . . . .
C6A C 0.4985(3) 0.87974(10) 0.8075(2) 0.0502(7) Uani 1 1 d . . . . .
C7A C 0.5104(3) 0.84126(9) 0.7706(2) 0.0488(7) Uani 1 1 d . . . . .
C8A C 0.5808(3) 0.81025(9) 0.8048(2) 0.0479(7) Uani 1 1 d . . . . .
H8A H 0.635817 0.812424 0.859967 0.058 Uiso 1 1 calc R . . . .
C9A C 0.5711(3) 0.77451(10) 0.7572(2) 0.0492(7) Uani 1 1 d . . . . .
C10A C 0.6535(3) 0.74559(10) 0.7985(2) 0.0569(8) Uani 1 1 d . . . . .
H10A H 0.702191 0.752409 0.853847 0.068 Uiso 1 1 calc R . . . .
C11A C 0.6734(3) 0.70969(11) 0.7710(2) 0.0610(9) Uani 1 1 d . . . . .
H11A H 0.739579 0.697369 0.807187 0.073 Uiso 1 1 calc R . . . .
C12A C 0.6114(3) 0.68756(10) 0.6969(2) 0.0563(8) Uani 1 1 d . . . . .
C13A C 0.6588(4) 0.65044(11) 0.6890(3) 0.0707(10) Uani 1 1 d . . . . .
H13A H 0.731169 0.643699 0.727796 0.085 Uiso 1 1 calc R . . . .
C14A C 0.6022(4) 0.62434(12) 0.6270(3) 0.0740(11) Uani 1 1 d . . . . .
H14A H 0.636440 0.600326 0.623141 0.089 Uiso 1 1 calc R . . . .
C15A C 0.4924(4) 0.63339(11) 0.5686(3) 0.0699(10) Uani 1 1 d . . . . .
H15A H 0.451637 0.614978 0.528077 0.084 Uiso 1 1 calc R . . . .
C16A C 0.4457(3) 0.66941(10) 0.5717(2) 0.0565(8) Uani 1 1 d . . . . .
H16A H 0.373163 0.675152 0.531908 0.068 Uiso 1 1 calc R . . . .
C17A C 0.5029(3) 0.69875(9) 0.6332(2) 0.0487(7) Uani 1 1 d . . . . .
C18A C 0.4479(3) 0.73595(9) 0.62367(19) 0.0449(6) Uani 1 1 d . . . . .
C19A C 0.4815(2) 0.77104(9) 0.6724(2) 0.0449(6) Uani 1 1 d . . . . .
C20A C 0.4159(3) 0.80531(9) 0.6386(2) 0.0474(7) Uani 1 1 d . . . . .
H20A H 0.361890 0.804570 0.582756 0.057 Uiso 1 1 calc R . . . .
C21A C 0.4298(3) 0.83910(9) 0.6855(2) 0.0488(7) Uani 1 1 d . . . . .
C22A C 0.3642(3) 0.87749(9) 0.6603(2) 0.0506(7) Uani 1 1 d . . . . .
H22A H 0.399836 0.890601 0.620228 0.061 Uiso 1 1 calc R . . . .
C23A C 0.2350(3) 0.87477(9) 0.6119(2) 0.0497(7) Uani 1 1 d . . . . .
C24A C 0.1893(3) 0.89584(9) 0.5342(2) 0.0523(7) Uani 1 1 d . . . . .
C25A C 0.0735(3) 0.89168(10) 0.4851(2) 0.0599(8) Uani 1 1 d . . . . .
H25A H 0.044633 0.906314 0.434042 0.072 Uiso 1 1 calc R . . . .
C26A C -0.0007(3) 0.86635(11) 0.5096(2) 0.0613(9) Uani 1 1 d . . . . .
C27A C 0.0446(3) 0.84604(10) 0.5883(3) 0.0590(8) Uani 1 1 d . . . . .
H27A H -0.004386 0.829059 0.606131 0.071 Uiso 1 1 calc R . . . .
C28A C 0.1593(3) 0.85008(9) 0.6412(2) 0.0521(7) Uani 1 1 d . . . . .
C29A C 0.2626(4) 0.92477(12) 0.5008(3) 0.0680(9) Uani 1 1 d . . . . .
H29D H 0.301936 0.942216 0.547442 0.102 Uiso 1 1 calc GR . . . .
H29E H 0.212603 0.939477 0.452920 0.102 Uiso 1 1 calc GR . . . .
H29F H 0.319421 0.910829 0.481112 0.102 Uiso 1 1 calc GR . . . .
C30A C -0.1255(4) 0.86179(14) 0.4557(3) 0.0803(12) Uani 1 1 d . . . . .
H30D H -0.173562 0.878887 0.477733 0.120 Uiso 1 1 calc GR . . . .
H30E H -0.149587 0.835264 0.459020 0.120 Uiso 1 1 calc GR . . . .
H30F H -0.133666 0.868299 0.395696 0.120 Uiso 1 1 calc GR . . . .
C31A C 0.1993(3) 0.82852(11) 0.7265(3) 0.0622(9) Uani 1 1 d . . . . .
H31D H 0.236670 0.804629 0.718549 0.093 Uiso 1 1 calc GR . . . .
H31E H 0.133121 0.822733 0.746356 0.093 Uiso 1 1 calc GR . . . .
H31F H 0.253829 0.844376 0.769493 0.093 Uiso 1 1 calc GR . . . .
C32A C 0.3334(2) 0.73957(8) 0.55059(19) 0.0433(6) Uani 1 1 d . . . . .
C33A C 0.3304(3) 0.74948(10) 0.4653(2) 0.0511(7) Uani 1 1 d . . . . .
C34A C 0.2220(3) 0.75826(10) 0.4050(2) 0.0525(7) Uani 1 1 d . . . . .
H34A H 0.219048 0.764962 0.347952 0.063 Uiso 1 1 calc R . . . .
C35A C 0.1188(3) 0.75735(9) 0.4268(2) 0.0498(7) Uani 1 1 d . . . . .
C36A C 0.1240(3) 0.74486(9) 0.5100(2) 0.0463(6) Uani 1 1 d . . . . .
H36A H 0.054839 0.742399 0.524484 0.056 Uiso 1 1 calc R . . . .
C37A C 0.2293(2) 0.73583(8) 0.57293(19) 0.0425(6) Uani 1 1 d . . . . .
C38A C 0.4404(4) 0.75095(15) 0.4385(3) 0.0774(12) Uani 1 1 d . . . . .
H38D H 0.498412 0.766219 0.480294 0.116 Uiso 1 1 calc GR . . . .
H38E H 0.423576 0.762623 0.381422 0.116 Uiso 1 1 calc GR . . . .
H38F H 0.469422 0.724937 0.436805 0.116 Uiso 1 1 calc GR . . . .
C39A C 0.0052(3) 0.77116(11) 0.3638(3) 0.0641(9) Uani 1 1 d . . . . .
H39D H -0.003665 0.798631 0.371798 0.096 Uiso 1 1 calc GR . . . .
H39E H -0.058647 0.757332 0.374758 0.096 Uiso 1 1 calc GR . . . .
H39F H 0.005346 0.766318 0.304664 0.096 Uiso 1 1 calc GR . . . .
C40A C 0.2313(3) 0.72281(10) 0.6633(2) 0.0516(7) Uani 1 1 d . . . . .
H40D H 0.263701 0.697001 0.674103 0.077 Uiso 1 1 calc GR . . . .
H40E H 0.153010 0.722637 0.667301 0.077 Uiso 1 1 calc GR . . . .
H40F H 0.278488 0.740468 0.706248 0.077 Uiso 1 1 calc GR . . . .
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'
B B 0.0090 0.0039 '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'
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
F2 B1 F1 104.9(5) . . ?
F2 B1 F3 108.7(6) . . ?
F2 B1 F4 111.0(7) . . ?
F3 B1 F1 117.9(5) . . ?
F3 B1 F4 107.0(4) . . ?
F4 B1 F1 107.4(4) . . ?
F1A B1A F2A 102.6(4) . . ?
F1A B1A F4A 109.9(5) . . ?
F2A B1A F4A 104.1(5) . . ?
F3A B1A F1A 119.8(6) . . ?
F3A B1A F2A 112.0(6) . . ?
F3A B1A F4A 107.5(5) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 C22 128.5(3) . . ?
C6 C1 C22 111.5(2) . . ?
C1 C2 C3 118.8(3) . . ?
C2 C3 C4 120.6(3) . . ?
C5 C4 C3 121.3(3) . . ?
C4 C5 C6 117.8(3) . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 C7 108.3(2) . . ?
C5 C6 C7 130.2(3) . . ?
C8 C7 C6 130.9(2) . . ?
C8 C7 C21 120.4(2) . . ?
C21 C7 C6 108.7(2) . . ?
C7 C8 C9 121.1(2) . . ?
C8 C9 C10 114.0(2) . . ?
C8 C9 C19 119.5(2) . . ?
C10 C9 C19 126.4(2) . . ?
C11 C10 C9 130.9(3) . . ?
C10 C11 C12 130.7(3) . . ?
C11 C12 C17 126.1(2) . . ?
C13 C12 C11 114.7(2) . . ?
C13 C12 C17 119.2(2) . . ?
C14 C13 C12 122.3(3) . . ?
C13 C14 C15 119.0(3) . . ?
C16 C15 C14 120.3(3) . . ?
C15 C16 C17 123.1(3) . . ?
C16 C17 C12 115.7(2) . . ?
C16 C17 C18 117.2(2) . . ?
C18 C17 C12 127.0(2) . . ?
C17 C18 C32 113.2(2) . . ?
C19 C18 C17 130.4(2) . . ?
C19 C18 C32 116.3(2) . . ?
C18 C19 C9 126.4(2) . . ?
C18 C19 C20 116.8(2) . . ?
C20 C19 C9 116.8(2) . . ?
C21 C20 C19 121.9(2) . . ?
C7 C21 C22 110.0(2) . . ?
C20 C21 C7 120.1(2) . . ?
C20 C21 C22 129.8(2) . . ?
C1 C22 C23 114.2(2) . . ?
C21 C22 C1 101.4(2) . . ?
C21 C22 C23 118.2(2) . . ?
C24 C23 C22 118.8(3) . . ?
C28 C23 C22 121.5(3) . . ?
C28 C23 C24 119.7(3) . . ?
C23 C24 C29 122.6(3) . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 C29 118.2(3) . . ?
C26 C25 C24 121.8(3) . . ?
C25 C26 C27 118.5(3) . . ?
C25 C26 C30 121.5(4) . . ?
C27 C26 C30 120.1(4) . . ?
C26 C27 C28 122.4(3) . . ?
C23 C28 C31 123.5(3) . . ?
C27 C28 C23 118.4(3) . . ?
C27 C28 C31 118.1(3) . . ?
C33 C32 C18 119.2(2) . . ?
C37 C32 C18 119.7(2) . . ?
C37 C32 C33 120.8(2) . . ?
C32 C33 C38 121.5(2) . . ?
C34 C33 C32 118.2(3) . . ?
C34 C33 C38 120.3(3) . . ?
C33 C34 C35 122.0(3) . . ?
C34 C35 C39 120.3(3) . . ?
C36 C35 C34 118.2(3) . . ?
C36 C35 C39 121.4(3) . . ?
C35 C36 C37 122.0(3) . . ?
C32 C37 C40 121.0(2) . . ?
C36 C37 C32 118.7(3) . . ?
C36 C37 C40 120.3(3) . . ?
C2A C1A C6A 120.5(3) . . ?
C2A C1A C22A 128.4(3) . . ?
C6A C1A C22A 110.9(3) . . ?
C3A C2A C1A 118.9(3) . . ?
C2A C3A C4A 120.9(3) . . ?
C5A C4A C3A 119.9(3) . . ?
C6A C5A C4A 119.3(4) . . ?
C1A C6A C7A 108.4(3) . . ?
C5A C6A C1A 120.3(3) . . ?
C5A C6A C7A 131.3(3) . . ?
C8A C7A C6A 131.4(3) . . ?
C8A C7A C21A 120.4(3) . . ?
C21A C7A C6A 108.2(3) . . ?
C7A C8A C9A 120.9(3) . . ?
C8A C9A C19A 119.0(3) . . ?
C10A C9A C8A 114.8(3) . . ?
C10A C9A C19A 126.2(3) . . ?
C11A C10A C9A 130.8(3) . . ?
C10A C11A C12A 131.4(3) . . ?
C11A C12A C13A 115.7(3) . . ?
C11A C12A C17A 125.7(3) . . ?
C13A C12A C17A 118.6(3) . . ?
C14A C13A C12A 122.2(4) . . ?
C13A C14A C15A 120.2(4) . . ?
C16A C15A C14A 119.4(4) . . ?
C15A C16A C17A 123.1(3) . . ?
C16A C17A C12A 116.2(3) . . ?
C18A C17A C12A 127.2(3) . . ?
C18A C17A C16A 116.5(3) . . ?
C17A C18A C19A 130.8(3) . . ?
C17A C18A C32A 116.0(3) . . ?
C19A C18A C32A 113.2(2) . . ?
C18A C19A C9A 125.8(3) . . ?
C18A C19A C20A 117.1(3) . . ?
C20A C19A C9A 116.9(3) . . ?
C21A C20A C19A 122.0(3) . . ?
C7A C21A C22A 110.9(3) . . ?
C20A C21A C7A 120.6(3) . . ?
C20A C21A C22A 128.4(3) . . ?
C21A C22A C1A 100.6(3) . . ?
C23A C22A C1A 120.3(3) . . ?
C23A C22A C21A 116.7(3) . . ?
C24A C23A C22A 119.3(3) . . ?
C24A C23A C28A 118.8(3) . . ?
C28A C23A C22A 121.8(3) . . ?
C23A C24A C29A 122.3(3) . . ?
C25A C24A C23A 120.6(3) . . ?
C25A C24A C29A 117.1(3) . . ?
C24A C25A C26A 121.8(3) . . ?
C25A C26A C27A 117.4(3) . . ?
C25A C26A C30A 121.5(4) . . ?
C27A C26A C30A 121.1(4) . . ?
C28A C27A C26A 122.9(3) . . ?
C23A C28A C31A 122.2(3) . . ?
C27A C28A C23A 118.4(3) . . ?
C27A C28A C31A 119.4(3) . . ?
C33A C32A C18A 121.5(3) . . ?
C33A C32A C37A 120.6(3) . . ?
C37A C32A C18A 117.7(3) . . ?
C32A C33A C34A 118.0(3) . . ?
C32A C33A C38A 121.4(3) . . ?
C34A C33A C38A 120.6(3) . . ?
C35A C34A C33A 122.5(3) . . ?
C34A C35A C39A 121.5(3) . . ?
C36A C35A C34A 117.8(3) . . ?
C36A C35A C39A 120.7(3) . . ?
C35A C36A C37A 122.2(3) . . ?
C32A C37A C40A 120.9(3) . . ?
C36A C37A C32A 118.6(3) . . ?
C36A C37A C40A 120.5(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
F1 B1 1.341(6) . ?
F2 B1 1.305(8) . ?
F3 B1 1.326(7) . ?
F4 B1 1.330(5) . ?
F1A B1A 1.318(6) . ?
F2A B1A 1.337(6) . ?
F3A B1A 1.268(7) . ?
F4A B1A 1.378(7) . ?
C1 C2 1.388(4) . ?
C1 C6 1.395(4) . ?
C1 C22 1.518(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.396(5) . ?
C4 C5 1.378(4) . ?
C5 C6 1.400(4) . ?
C6 C7 1.456(4) . ?
C7 C8 1.374(4) . ?
C7 C21 1.423(4) . ?
C8 C9 1.406(4) . ?
C9 C10 1.416(4) . ?
C9 C19 1.457(3) . ?
C10 C11 1.358(4) . ?
C11 C12 1.417(4) . ?
C12 C13 1.411(4) . ?
C12 C17 1.439(4) . ?
C13 C14 1.370(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.364(4) . ?
C16 C17 1.426(4) . ?
C17 C18 1.435(4) . ?
C18 C19 1.418(4) . ?
C18 C32 1.510(3) . ?
C19 C20 1.438(4) . ?
C20 C21 1.362(4) . ?
C21 C22 1.516(4) . ?
C22 C23 1.527(4) . ?
C23 C24 1.408(4) . ?
C23 C28 1.402(4) . ?
C24 C25 1.397(5) . ?
C24 C29 1.509(5) . ?
C25 C26 1.370(6) . ?
C26 C27 1.381(5) . ?
C26 C30 1.524(5) . ?
C27 C28 1.397(5) . ?
C28 C31 1.499(5) . ?
C32 C33 1.405(4) . ?
C32 C37 1.394(4) . ?
C33 C34 1.388(4) . ?
C33 C38 1.500(4) . ?
C34 C35 1.397(5) . ?
C35 C36 1.373(4) . ?
C35 C39 1.502(4) . ?
C36 C37 1.394(4) . ?
C37 C40 1.509(4) . ?
C1A C2A 1.386(5) . ?
C1A C6A 1.396(5) . ?
C1A C22A 1.534(5) . ?
C2A C3A 1.380(5) . ?
C3A C4A 1.395(6) . ?
C4A C5A 1.392(5) . ?
C5A C6A 1.379(5) . ?
C6A C7A 1.468(5) . ?
C7A C8A 1.364(4) . ?
C7A C21A 1.411(4) . ?
C8A C9A 1.428(5) . ?
C9A C10A 1.414(5) . ?
C9A C19A 1.457(4) . ?
C10A C11A 1.352(5) . ?
C11A C12A 1.413(5) . ?
C12A C13A 1.414(5) . ?
C12A C17A 1.440(4) . ?
C13A C14A 1.355(6) . ?
C14A C15A 1.398(6) . ?
C15A C16A 1.362(5) . ?
C16A C17A 1.427(5) . ?
C17A C18A 1.422(4) . ?
C18A C19A 1.422(4) . ?
C18A C32A 1.515(4) . ?
C19A C20A 1.426(4) . ?
C20A C21A 1.362(4) . ?
C21A C22A 1.523(4) . ?
C22A C23A 1.510(5) . ?
C23A C24A 1.397(5) . ?
C23A C28A 1.419(5) . ?
C24A C25A 1.380(5) . ?
C24A C29A 1.524(5) . ?
C25A C26A 1.382(5) . ?
C26A C27A 1.396(6) . ?
C26A C30A 1.492(6) . ?
C27A C28A 1.386(5) . ?
C28A C31A 1.497(5) . ?
C32A C33A 1.394(4) . ?
C32A C37A 1.404(4) . ?
C33A C34A 1.397(5) . ?
C33A C38A 1.505(5) . ?
C34A C35A 1.384(5) . ?
C35A C36A 1.379(4) . ?
C35A C39A 1.504(5) . ?
C36A C37A 1.390(4) . ?
C37A C40A 1.505(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306383
