#------------------------------------------------------------------------------
#$Date: 2021-01-04 20:18:39 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127758.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_7127758
loop_
_publ_author_name
'Yan, Cai-Xin'
'Lin, Qian-Qian'
'Li, Sha'
'Wu, Cheng-Juan'
'Li, Yan-An'
'Fan, Jian-Zhong'
'Ma, Jian-Ping'
'Geng, Yan'
'Dong, Yu-Bin'
_publ_section_title
;
 Synthesis of fulvene-containing boron complexes with aggregation-induced
 emission and mechanochromic luminescence.
;
_journal_issue                   92
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14435
_journal_page_last               14438
_journal_paper_doi               10.1039/d0cc05757f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C25 H25 B F2 O4'
_chemical_formula_sum            'C25 H25 B F2 O4'
_chemical_formula_weight         438.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-08-30
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2019-05-08 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.355(6)
_cell_angle_beta                 97.002(6)
_cell_angle_gamma                104.391(6)
_cell_formula_units_Z            2
_cell_length_a                   7.8130(6)
_cell_length_b                   9.3837(6)
_cell_length_c                   16.3462(11)
_cell_measurement_reflns_used    2430
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6480
_cell_measurement_theta_min      10.3100
_cell_volume                     1119.53(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9784
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  80.00   1.00    1.10    --   54.00 -37.00 -30.00   69
  2  ω     36.00 124.00   1.00    1.10    --   54.00  37.00   0.00   88
  3  ω    142.00 168.00   1.00    1.10    --  108.00  63.00 -60.00   26
  4  ω    117.00 142.00   1.00    1.10    --  108.00 -25.00 -60.00   25
  5  ω     93.00 127.00   1.00    1.10    --  108.00 -37.00 -60.00   34
  6  ω     88.00 114.00   1.00    1.10    --  108.00-111.00  30.00   26
  7  ω     65.00 113.00   1.00    1.10    --  108.00-111.00 -90.00   48
  8  ω     55.00  81.00   1.00    1.10    --   54.00-125.00-180.00   26
  9  ω     38.00 127.00   1.00    1.10    --  108.00 -50.00-180.00   89
 10  ω     51.00  79.00   1.00    1.10    --  108.00 -37.00 -60.00   28
 11  ω     38.00 131.00   1.00    1.10    --  108.00 -77.00 -60.00   93
 12  ω     44.00 111.00   1.00    1.10    --   54.00-125.00 -30.00   67
 13  ω     39.00 129.00   1.00    1.10    --  108.00 -50.00  60.00   90
 14  ω     88.00 155.00   1.00    1.10    --  108.00  63.00 -30.00   67
 15  ω     37.00 145.00   1.00    1.10    --  108.00 -91.00  90.00  108
 16  ω     36.00 175.00   1.00    1.10    --  108.00  12.00 -60.00  139
 17  ω     35.00  86.00   1.00    1.10    --  108.00 -25.00 -60.00   51
 18  ω     23.00  48.00   1.00    1.10    --   54.00 -57.00 -60.00   25
 19  ω     -2.00  30.00   1.00    1.00    --    0.00 -77.00-120.00   32
 20  ω    -10.00  80.00   1.00    1.10    --   54.00 -37.00-180.00   90
 21  ω     24.00  72.00   1.00    1.10    --   54.00-125.00-150.00   48
 22  ω    -69.00 -13.00   1.00    1.00    --    0.00 -77.00-120.00   56
 23  ω     25.00  70.00   1.00    1.00    --    0.00  77.00 -60.00   45
 24  ω     31.00 104.00   1.00    1.10    --   54.00  37.00 150.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1340833000
_diffrn_orient_matrix_UB_12      -0.1424427000
_diffrn_orient_matrix_UB_13      0.0116589000
_diffrn_orient_matrix_UB_21      0.1338124000
_diffrn_orient_matrix_UB_22      -0.0045540000
_diffrn_orient_matrix_UB_23      0.0762372000
_diffrn_orient_matrix_UB_31      -0.0833178000
_diffrn_orient_matrix_UB_32      0.1005777000
_diffrn_orient_matrix_UB_33      0.0600130000
_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  0.0190
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7135
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         5.01
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+0.2060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                3093
_reflns_number_total             4005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc05757f2.cif
_cod_data_source_block           exp_2837
_cod_original_cell_volume        1119.52(13)
_cod_database_code               7127758
_chemical_oxdiff_formula         'C1 H1 N1 O1 B1 F1'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C12(H12), C16(H16), C17(H17),
 C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.010
_oxdiff_exptl_absorpt_empirical_full_min 0.825
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
B1 B 1.2894(3) 0.4667(2) 0.30378(14) 0.0542(6) Uani 1 1 d . . .
C1 C 1.2476(3) 0.4581(3) -0.21090(15) 0.0715(6) Uani 1 1 d . . .
H1A H 1.2004 0.5431 -0.1964 0.107 Uiso 1 1 calc . . GR
H1B H 1.2415 0.4312 -0.2712 0.107 Uiso 1 1 calc . . GR
H1C H 1.3704 0.4843 -0.1829 0.107 Uiso 1 1 calc . . GR
C2 C 1.1448(2) 0.3426(2) -0.10059(12) 0.0470(4) Uani 1 1 d . . .
C3 C 1.0520(3) 0.2111(2) -0.08028(12) 0.0501(5) Uani 1 1 d . . .
H3 H 0.9933 0.1255 -0.1232 0.060 Uiso 1 1 calc . . R
C4 C 1.0466(2) 0.20714(19) 0.00246(11) 0.0453(4) Uani 1 1 d . . .
H4 H 0.9840 0.1182 0.0149 0.054 Uiso 1 1 calc . . R
C5 C 1.1327(2) 0.33326(18) 0.06904(11) 0.0404(4) Uani 1 1 d . . .
C6 C 1.2263(3) 0.46362(19) 0.04718(12) 0.0494(5) Uani 1 1 d . . .
H6 H 1.2862 0.5491 0.0900 0.059 Uiso 1 1 calc . . R
C7 C 1.2323(3) 0.4693(2) -0.03602(12) 0.0516(5) Uani 1 1 d . . .
H7 H 1.2949 0.5579 -0.0488 0.062 Uiso 1 1 calc . . R
C8 C 1.1361(2) 0.32807(18) 0.15794(11) 0.0408(4) Uani 1 1 d . . .
C9 C 1.0039(2) 0.22815(18) 0.18616(10) 0.0392(4) Uani 1 1 d . . .
C10 C 0.8257(2) 0.15475(18) 0.14263(11) 0.0402(4) Uani 1 1 d . . .
H10 H 0.7779 0.1656 0.0900 0.048 Uiso 1 1 calc . . R
C11 C 0.7323(2) 0.06395(18) 0.18983(10) 0.0386(4) Uani 1 1 d . . .
C12 C 0.8525(2) 0.07332(19) 0.26242(10) 0.0411(4) Uani 1 1 d . . .
H12 H 0.8261 0.0202 0.3038 0.049 Uiso 1 1 calc . . R
C13 C 1.0202(2) 0.17506(19) 0.26389(10) 0.0406(4) Uani 1 1 d . . .
C14 C 1.1698(2) 0.21247(19) 0.32917(10) 0.0420(4) Uani 1 1 d . . .
C15 C 1.1918(2) 0.1185(2) 0.38846(10) 0.0430(4) Uani 1 1 d . . .
C16 C 1.1294(2) -0.0388(2) 0.36428(11) 0.0478(4) Uani 1 1 d . . .
H16 H 1.0669 -0.0851 0.3095 0.057 Uiso 1 1 calc . . R
C17 C 1.1581(3) -0.1274(2) 0.41953(12) 0.0525(5) Uani 1 1 d . . .
H17 H 1.1162 -0.2323 0.4020 0.063 Uiso 1 1 calc . . R
C18 C 1.2499(3) -0.0588(2) 0.50143(11) 0.0519(5) Uani 1 1 d . . .
C19 C 1.3136(3) 0.0988(2) 0.52699(12) 0.0572(5) Uani 1 1 d . . .
H19 H 1.3743 0.1449 0.5821 0.069 Uiso 1 1 calc . . R
C20 C 1.2870(3) 0.1856(2) 0.47118(11) 0.0515(5) Uani 1 1 d . . .
H20 H 1.3325 0.2904 0.4883 0.062 Uiso 1 1 calc . . R
C21 C 1.2240(4) -0.2949(3) 0.54070(16) 0.0907(9) Uani 1 1 d . . .
H21A H 1.0953 -0.3257 0.5261 0.136 Uiso 1 1 calc . . GR
H21B H 1.2604 -0.3322 0.5887 0.136 Uiso 1 1 calc . . GR
H21C H 1.2735 -0.3353 0.4934 0.136 Uiso 1 1 calc . . GR
C22 C 0.5341(2) -0.0203(2) 0.16765(11) 0.0428(4) Uani 1 1 d . . .
C23 C 0.4760(3) -0.1079(3) 0.23374(13) 0.0676(6) Uani 1 1 d . . .
H23A H 0.5457 -0.1781 0.2379 0.101 Uiso 1 1 calc . . GR
H23B H 0.3510 -0.1622 0.2171 0.101 Uiso 1 1 calc . . GR
H23C H 0.4950 -0.0383 0.2878 0.101 Uiso 1 1 calc . . GR
C24 C 0.4277(3) 0.0957(2) 0.16288(16) 0.0671(6) Uani 1 1 d . . .
H24A H 0.4516 0.1659 0.2170 0.101 Uiso 1 1 calc . . GR
H24B H 0.3016 0.0443 0.1479 0.101 Uiso 1 1 calc . . GR
H24C H 0.4632 0.1495 0.1207 0.101 Uiso 1 1 calc . . GR
C25 C 0.4948(3) -0.1328(2) 0.08142(12) 0.0530(5) Uani 1 1 d . . .
H25A H 0.5394 -0.0808 0.0400 0.079 Uiso 1 1 calc . . GR
H25B H 0.3675 -0.1776 0.0645 0.079 Uiso 1 1 calc . . GR
H25C H 0.5529 -0.2107 0.0857 0.079 Uiso 1 1 calc . . GR
F1 F 1.44835(18) 0.57595(13) 0.33484(8) 0.0772(4) Uani 1 1 d . . .
F2 F 1.14347(18) 0.51375(13) 0.32318(8) 0.0714(4) Uani 1 1 d . . .
O1 O 1.1442(2) 0.33244(16) -0.18441(8) 0.0647(4) Uani 1 1 d . . .
O2 O 1.27680(16) 0.42321(13) 0.20987(8) 0.0497(3) Uani 1 1 d . . .
O3 O 1.30164(16) 0.33658(14) 0.34140(8) 0.0512(3) Uani 1 1 d . . .
O4 O 1.2874(2) -0.13379(17) 0.56141(9) 0.0708(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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
F1 B1 F2 113.11(18) . . ?
F1 B1 O2 106.54(17) . . ?
F1 B1 O3 106.27(18) . . ?
F2 B1 O2 110.31(18) . . ?
F2 B1 O3 110.22(17) . . ?
O3 B1 O2 110.25(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C7 C2 C3 119.34(17) . . ?
O1 C2 C3 115.15(16) . . ?
O1 C2 C7 125.49(17) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.29(16) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.77(16) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C8 122.28(15) . . ?
C6 C5 C4 116.93(16) . . ?
C6 C5 C8 120.67(15) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.90(16) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.76(17) . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C5 123.72(15) . . ?
O2 C8 C5 114.14(14) . . ?
O2 C8 C9 122.12(16) . . ?
C8 C9 C10 126.26(16) . . ?
C8 C9 C13 127.99(15) . . ?
C10 C9 C13 105.74(14) . . ?
C9 C10 H10 124.8 . . ?
C11 C10 C9 110.38(15) . . ?
C11 C10 H10 124.8 . . ?
C10 C11 C12 107.13(15) . . ?
C10 C11 C22 125.50(15) . . ?
C12 C11 C22 127.27(15) . . ?
C11 C12 H12 124.9 . . ?
C11 C12 C13 110.10(15) . . ?
C13 C12 H12 124.9 . . ?
C12 C13 C9 106.58(14) . . ?
C14 C13 C9 128.85(16) . . ?
C14 C13 C12 124.57(16) . . ?
C13 C14 C15 123.39(15) . . ?
O3 C14 C13 122.04(16) . . ?
O3 C14 C15 114.57(15) . . ?
C16 C15 C14 121.87(15) . . ?
C16 C15 C20 118.13(17) . . ?
C20 C15 C14 119.91(16) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.61(16) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.41(18) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 119.90(18) . . ?
O4 C18 C17 124.90(18) . . ?
O4 C18 C19 115.20(17) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.20(17) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.73(18) . . ?
C19 C20 H20 119.6 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
C11 C22 C23 111.51(15) . . ?
C11 C22 C24 108.18(15) . . ?
C11 C22 C25 109.66(14) . . ?
C23 C22 C24 109.66(17) . . ?
C23 C22 C25 108.41(16) . . ?
C25 C22 C24 109.40(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 O1 C1 119.13(16) . . ?
C8 O2 B1 123.85(15) . . ?
C14 O3 B1 123.87(15) . . ?
C18 O4 C21 118.57(17) . . ?
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
B1 F1 1.364(2) . ?
B1 F2 1.370(3) . ?
B1 O2 1.493(3) . ?
B1 O3 1.489(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.430(2) . ?
C2 C3 1.391(2) . ?
C2 C7 1.386(3) . ?
C2 O1 1.354(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.399(2) . ?
C5 C6 1.396(2) . ?
C5 C8 1.461(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(2) . ?
C8 O2 1.3086(19) . ?
C9 C10 1.417(2) . ?
C9 C13 1.456(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(2) . ?
C11 C12 1.395(2) . ?
C11 C22 1.515(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.411(2) . ?
C13 C14 1.404(2) . ?
C14 C15 1.455(2) . ?
C14 O3 1.311(2) . ?
C15 C16 1.392(2) . ?
C15 C20 1.401(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(3) . ?
C18 C19 1.397(3) . ?
C18 O4 1.359(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 O4 1.425(3) . ?
C22 C23 1.527(2) . ?
C22 C24 1.533(3) . ?
C22 C25 1.531(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
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
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C2 C7 C6 0.0(3) . . . . ?
C3 C2 O1 C1 -175.17(18) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C8 -176.64(17) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C4 C5 C8 C9 -26.8(3) . . . . ?
C4 C5 C8 O2 151.68(17) . . . . ?
C5 C6 C7 C2 -0.5(3) . . . . ?
C5 C8 C9 C10 -21.7(3) . . . . ?
C5 C8 C9 C13 156.64(17) . . . . ?
C5 C8 O2 B1 164.22(16) . . . . ?
C6 C5 C8 C9 157.31(17) . . . . ?
C6 C5 C8 O2 -24.2(2) . . . . ?
C7 C2 C3 C4 0.2(3) . . . . ?
C7 C2 O1 C1 3.2(3) . . . . ?
C8 C5 C6 C7 176.92(17) . . . . ?
C8 C9 C10 C11 -179.90(16) . . . . ?
C8 C9 C13 C12 -178.41(17) . . . . ?
C8 C9 C13 C14 1.0(3) . . . . ?
C9 C8 O2 B1 -17.3(3) . . . . ?
C9 C10 C11 C12 -2.57(19) . . . . ?
C9 C10 C11 C22 174.04(16) . . . . ?
C9 C13 C14 C15 -158.77(17) . . . . ?
C9 C13 C14 O3 21.3(3) . . . . ?
C10 C9 C13 C12 0.20(18) . . . . ?
C10 C9 C13 C14 179.65(17) . . . . ?
C10 C11 C12 C13 2.7(2) . . . . ?
C10 C11 C22 C23 -179.58(18) . . . . ?
C10 C11 C22 C24 -58.9(2) . . . . ?
C10 C11 C22 C25 60.3(2) . . . . ?
C11 C12 C13 C9 -1.8(2) . . . . ?
C11 C12 C13 C14 178.73(16) . . . . ?
C12 C11 C22 C23 -3.7(3) . . . . ?
C12 C11 C22 C24 117.0(2) . . . . ?
C12 C11 C22 C25 -123.74(19) . . . . ?
C12 C13 C14 C15 20.6(3) . . . . ?
C12 C13 C14 O3 -159.31(17) . . . . ?
C13 C9 C10 C11 1.46(19) . . . . ?
C13 C14 C15 C16 34.0(3) . . . . ?
C13 C14 C15 C20 -149.66(18) . . . . ?
C13 C14 O3 B1 15.6(3) . . . . ?
C14 C15 C16 C17 176.89(17) . . . . ?
C14 C15 C20 C19 -178.06(18) . . . . ?
C15 C14 O3 B1 -164.34(16) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C15 C20 C19 -1.6(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C16 C17 C18 O4 -179.57(18) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C17 C18 O4 C21 -2.1(3) . . . . ?
C18 C19 C20 C15 1.6(3) . . . . ?
C19 C18 O4 C21 178.9(2) . . . . ?
C20 C15 C16 C17 0.5(3) . . . . ?
C22 C11 C12 C13 -173.84(16) . . . . ?
F1 B1 O2 C8 -175.21(16) . . . . ?
F1 B1 O3 C14 176.66(15) . . . . ?
F2 B1 O2 C8 -52.1(2) . . . . ?
F2 B1 O3 C14 53.8(2) . . . . ?
O1 C2 C3 C4 178.68(17) . . . . ?
O1 C2 C7 C6 -178.30(18) . . . . ?
O2 B1 O3 C14 -68.3(2) . . . . ?
O2 C8 C9 C10 159.97(17) . . . . ?
O2 C8 C9 C13 -21.7(3) . . . . ?
O3 B1 O2 C8 69.9(2) . . . . ?
O3 C14 C15 C16 -146.11(17) . . . . ?
O3 C14 C15 C20 30.2(2) . . . . ?
O4 C18 C19 C20 178.58(19) . . . . ?
