#------------------------------------------------------------------------------
#$Date: 2021-01-04 20:18:39 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127760.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_7127760
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         'C31 H25 B F2 O2'
_chemical_formula_sum            'C31 H25 B F2 O2'
_chemical_formula_weight         478.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-04-11
_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                90.00
_cell_angle_beta                 123.726(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.5441(19)
_cell_length_b                   12.1699(4)
_cell_length_c                   20.6663(16)
_cell_measurement_reflns_used    5105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6670
_cell_measurement_theta_min      5.6590
_cell_volume                     5134.1(9)
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_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 0.9983
_diffrn_measured_fraction_theta_max 0.9873
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 126.00   1.00    1.50    --   54.00  37.00  90.00   98
  2  ω    117.00 142.00   1.00    1.50    --  108.00 -25.00 150.00   25
  3  ω    100.00 127.00   1.00    1.50    --  108.00 -50.00 120.00   27
  4  ω     81.00 107.00   1.00    1.50    --  108.00 -25.00 150.00   26
  5  ω     77.00 141.00   1.00    1.50    --  108.00 -91.00 150.00   64
  6  ω     94.00 120.00   1.00    1.50    --  108.00-123.00 118.00   26
  7  ω     70.00 108.00   1.00    1.50    --  108.00-111.00   0.00   38
  8  ω     91.00 116.00   1.00    1.50    --  108.00-111.00-120.00   25
  9  ω     63.00  89.00   1.00    1.50    --  108.00-111.00-180.00   26
 10  ω     44.00  70.00   1.00    1.50    --  108.00-111.00-120.00   26
 11  ω     38.00 127.00   1.00    1.50    --  108.00 -50.00-120.00   89
 12  ω     91.00 177.00   1.00    1.50    --  108.00  50.00 -30.00   86
 13  ω    153.00 178.00   1.00    1.50    --  108.00 111.00  60.00   25
 14  ω    100.00 178.00   1.00    1.50    --  108.00 111.00 -90.00   78
 15  ω    100.00 126.00   1.00    1.50    --  108.00 111.00  60.00   26
 16  ω     74.00 122.00   1.00    1.50    --   54.00  57.00 -30.00   48
 17  ω     74.00 177.00   1.00    1.50    --  108.00  25.00  60.00  103
 18  ω     42.00 111.00   1.00    1.50    --   54.00-125.00-180.00   69
 19  ω     40.00 130.00   1.00    1.50    --  108.00 -77.00   0.00   90
 20  ω     45.00  81.00   1.00    1.50    --  108.00 -50.00 120.00   36
 21  ω     41.00  71.00   1.00    1.50    --  108.00 -25.00 150.00   30
 22  ω     26.00  64.00   1.00    1.50    --   54.00-125.00  30.00   38
 23  ω     40.00  67.00   1.00    1.50    --   54.00-123.00 118.00   27
 24  ω     38.00 118.00   1.00    1.50    --  108.00 -37.00   0.00   80
 25  ω     31.00  59.00   1.00    1.50    --    0.00  57.00-150.00   28
 26  ω    -21.00  27.00   1.00    1.50    --    0.00  57.00-150.00   48
 27  ω    -32.00  10.00   1.00    1.50    --    0.00 -57.00   0.00   42
 28  ω    -36.00  -9.00   1.00    1.50    --    0.00 -57.00  90.00   27
 29  ω    -12.00  74.00   1.00    1.50    --   54.00 -37.00 150.00   86
 30  ω    -15.00  24.00   1.00    1.50    --   54.00 -57.00 120.00   39
 31  ω    -16.00  42.00   1.00    1.50    --   54.00 -77.00 -60.00   58
 32  ω    -69.00 -40.00   1.00    1.50    --    0.00 -57.00  90.00   29
;
_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      0.0211557000
_diffrn_orient_matrix_UB_12      -0.0568033000
_diffrn_orient_matrix_UB_13      -0.0493111000
_diffrn_orient_matrix_UB_21      0.0721450000
_diffrn_orient_matrix_UB_22      0.0266819000
_diffrn_orient_matrix_UB_23      0.0628360000
_diffrn_orient_matrix_UB_31      0.0065993000
_diffrn_orient_matrix_UB_32      -0.1099498000
_diffrn_orient_matrix_UB_33      0.0407198000
_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  0.0277
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16290
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.23
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71981
_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            'clear light orange'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00044(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1386P)²+4.2806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                3406
_reflns_number_total             4594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc05757f2.cif
_cod_data_source_block           exp_3249
_cod_original_cell_volume        5134.1(6)
_cod_database_code               7127760
_chemical_oxdiff_formula         'C1 H1 N1 O1'
_reflns_odcompleteness_completeness 99.83
_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. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C16' \\sim C17' \\sim C18': within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.005
3. Others
 Sof(C16')=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17')=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18')=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
4.a Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C16'(H16D,H16E,
 H16F), C17'(H17D,H17E,H17F), C18'(H18D,H18E,H18F)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C19(H19),
 C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.402
_oxdiff_exptl_absorpt_empirical_full_min 0.640
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3006(3) 0.4842(3) 0.3914(4) 0.0980(18) Uani 1 1 d . . .
C1 C 0.39744(15) 0.5429(3) 0.24196(19) 0.0661(8) Uani 1 1 d . . .
H1 H 0.4001 0.4685 0.2338 0.079 Uiso 1 1 calc R . .
C2 C 0.40866(15) 0.6232(3) 0.19936(18) 0.0686(8) Uani 1 1 d . . .
C3 C 0.42219(18) 0.5917(4) 0.1452(2) 0.0840(10) Uani 1 1 d . . .
H3 H 0.4240 0.5175 0.1358 0.101 Uiso 1 1 calc R . .
C4 C 0.4329(2) 0.6685(5) 0.1055(3) 0.1008(14) Uani 1 1 d . . .
H4 H 0.4419 0.6470 0.0692 0.121 Uiso 1 1 calc R . .
C5 C 0.4303(2) 0.7822(5) 0.1202(3) 0.1135(17) Uani 1 1 d . . .
H5 H 0.4384 0.8346 0.0938 0.136 Uiso 1 1 calc R . .
C6 C 0.4165(2) 0.8145(4) 0.1707(3) 0.1079(15) Uani 1 1 d . . .
H6 H 0.4144 0.8891 0.1787 0.129 Uiso 1 1 calc R . .
C7 C 0.40471(18) 0.7342(3) 0.2137(2) 0.0780(9) Uani 1 1 d . . .
C8 C 0.3901(2) 0.7655(3) 0.2668(3) 0.0907(12) Uani 1 1 d . . .
H8 H 0.3884 0.8397 0.2763 0.109 Uiso 1 1 calc R . .
C9 C 0.37831(19) 0.6886(3) 0.3050(2) 0.0798(10) Uani 1 1 d . . .
H9 H 0.3669 0.7107 0.3390 0.096 Uiso 1 1 calc R . .
C10 C 0.38309(15) 0.5744(3) 0.29385(19) 0.0632(8) Uani 1 1 d . . .
C11 C 0.36687(16) 0.4944(2) 0.33415(18) 0.0602(7) Uani 1 1 d . . .
C12 C 0.39887(14) 0.3936(2) 0.36313(17) 0.0574(7) Uani 1 1 d . . .
C13 C 0.45761(15) 0.3616(2) 0.37182(18) 0.0618(7) Uani 1 1 d . . .
H13 H 0.4825 0.4064 0.3613 0.074 Uiso 1 1 calc R . .
C14 C 0.47343(14) 0.2537(3) 0.39830(19) 0.0626(7) Uani 1 1 d . A .
C15 C 0.5326(2) 0.1890(4) 0.4162(3) 0.0954(11) Uani 1 1 d U . .
C16 C 0.5733(4) 0.2529(7) 0.3918(6) 0.1075(18) Uani 0.577(5) 1 d PU A 1
H16A H 0.6094 0.2084 0.4016 0.161 Uiso 0.577(5) 1 calc PR A 1
H16B H 0.5896 0.3197 0.4213 0.161 Uiso 0.577(5) 1 calc PR A 1
H16C H 0.5460 0.2702 0.3373 0.161 Uiso 0.577(5) 1 calc PR A 1
C17 C 0.5056(4) 0.0888(7) 0.3587(6) 0.111(2) Uani 0.577(5) 1 d PU A 1
H17A H 0.4766 0.1149 0.3064 0.167 Uiso 0.577(5) 1 calc PR A 1
H17B H 0.4823 0.0402 0.3717 0.167 Uiso 0.577(5) 1 calc PR A 1
H17C H 0.5415 0.0501 0.3628 0.167 Uiso 0.577(5) 1 calc PR A 1
C18 C 0.5667(5) 0.1443(9) 0.4935(7) 0.134(3) Uani 0.577(5) 1 d PU A 1
H18A H 0.5368 0.1021 0.4997 0.202 Uiso 0.577(5) 1 calc PR A 1
H18B H 0.5844 0.2032 0.5307 0.202 Uiso 0.577(5) 1 calc PR A 1
H18C H 0.6017 0.0978 0.5018 0.202 Uiso 0.577(5) 1 calc PR A 1
C19 C 0.42380(14) 0.2152(2) 0.40578(18) 0.0585(7) Uani 1 1 d . . .
H19 H 0.4219 0.1447 0.4218 0.070 Uiso 1 1 calc R A .
C20 C 0.37681(15) 0.2978(2) 0.38571(17) 0.0551(7) Uani 1 1 d . A .
C21 C 0.32099(15) 0.2856(2) 0.38635(18) 0.0575(7) Uani 1 1 d . . .
C22 C 0.29880(14) 0.1779(2) 0.39648(17) 0.0536(7) Uani 1 1 d . A .
C23 C 0.29631(13) 0.0864(2) 0.35720(17) 0.0543(7) Uani 1 1 d . . .
H23 H 0.3101 0.0905 0.3234 0.065 Uiso 1 1 calc R A .
C24 C 0.27320(13) -0.0150(2) 0.36665(16) 0.0514(6) Uani 1 1 d . A .
C25 C 0.26801(16) -0.1103(2) 0.32497(19) 0.0648(8) Uani 1 1 d . . .
H25 H 0.2811 -0.1082 0.2905 0.078 Uiso 1 1 calc R A .
C26 C 0.24408(18) -0.2054(3) 0.3345(2) 0.0748(9) Uani 1 1 d . A .
H26 H 0.2408 -0.2676 0.3064 0.090 Uiso 1 1 calc R . .
C27 C 0.22425(17) -0.2103(3) 0.3865(2) 0.0735(9) Uani 1 1 d . . .
H27 H 0.2079 -0.2757 0.3926 0.088 Uiso 1 1 calc R A .
C28 C 0.22878(15) -0.1207(2) 0.4276(2) 0.0661(8) Uani 1 1 d . A .
H28 H 0.2157 -0.1251 0.4620 0.079 Uiso 1 1 calc R . .
C29 C 0.25325(13) -0.0194(2) 0.41915(17) 0.0532(7) Uani 1 1 d . . .
C30 C 0.25721(15) 0.0757(2) 0.45993(19) 0.0628(8) Uani 1 1 d . A .
H30 H 0.2453 0.0726 0.4954 0.075 Uiso 1 1 calc R . .
C31 C 0.27826(16) 0.1722(2) 0.4482(2) 0.0630(8) Uani 1 1 d . . .
H31 H 0.2792 0.2351 0.4743 0.076 Uiso 1 1 calc R A .
C16' C 0.5427(6) 0.0791(10) 0.4575(9) 0.117(3) Uani 0.423(5) 1 d PU A 2
H16D H 0.5063 0.0314 0.4244 0.175 Uiso 0.423(5) 1 calc PR A 2
H16E H 0.5455 0.0913 0.5051 0.175 Uiso 0.423(5) 1 calc PR A 2
H16F H 0.5824 0.0456 0.4687 0.175 Uiso 0.423(5) 1 calc PR A 2
C17' C 0.5956(5) 0.2579(10) 0.4691(9) 0.115(2) Uani 0.423(5) 1 d PU A 2
H17D H 0.6323 0.2215 0.4736 0.173 Uiso 0.423(5) 1 calc PR A 2
H17E H 0.6032 0.2655 0.5197 0.173 Uiso 0.423(5) 1 calc PR A 2
H17F H 0.5902 0.3293 0.4465 0.173 Uiso 0.423(5) 1 calc PR A 2
C18' C 0.5319(6) 0.1696(11) 0.3441(9) 0.120(2) Uani 0.423(5) 1 d PU A 2
H18D H 0.5003 0.1138 0.3131 0.180 Uiso 0.423(5) 1 calc PR A 2
H18E H 0.5745 0.1461 0.3583 0.180 Uiso 0.423(5) 1 calc PR A 2
H18F H 0.5204 0.2365 0.3147 0.180 Uiso 0.423(5) 1 calc PR A 2
F1 F 0.2464(2) 0.53839(19) 0.3742(3) 0.1645(18) Uani 1 1 d . . .
F2 F 0.3514(2) 0.4991(2) 0.4661(2) 0.1488(15) Uani 1 1 d . . .
O1 O 0.31876(12) 0.52745(17) 0.33879(15) 0.0729(7) Uani 1 1 d . . .
O2 O 0.28360(13) 0.36654(16) 0.37958(17) 0.0802(8) Uani 1 1 d . A .
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'
O O 0.0492 0.0322 '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
F1 B1 F2 112.6(4) . . ?
F1 B1 O1 106.8(4) . . ?
F1 B1 O2 106.5(4) . . ?
F2 B1 O1 109.2(4) . . ?
F2 B1 O2 108.4(4) . . ?
O2 B1 O1 113.4(3) . . ?
C2 C1 H1 119.6 . . ?
C10 C1 H1 119.6 . . ?
C10 C1 C2 120.9(3) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C7 120.9(3) . . ?
C7 C2 C1 117.8(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.5(5) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 117.3(4) . . ?
C8 C7 C2 120.9(3) . . ?
C8 C7 C6 121.8(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C1 C10 C9 118.9(3) . . ?
C1 C10 C11 122.1(3) . . ?
C9 C10 C11 118.8(3) . . ?
C12 C11 C10 123.9(3) . . ?
O1 C11 C10 112.3(3) . . ?
O1 C11 C12 123.8(3) . . ?
C11 C12 C13 126.1(3) . . ?
C11 C12 C20 127.9(3) . . ?
C13 C12 C20 105.9(2) . . ?
C12 C13 H13 124.6 . . ?
C14 C13 C12 110.7(3) . . ?
C14 C13 H13 124.6 . . ?
C13 C14 C15 127.6(3) . . ?
C19 C14 C13 106.9(3) . . ?
C19 C14 C15 125.4(3) . . ?
C14 C15 C16 111.3(4) . . ?
C14 C15 C17 106.0(4) . . ?
C14 C15 C16' 115.4(5) . . ?
C14 C15 C17' 109.7(5) . . ?
C16 C15 C17 102.7(6) . . ?
C18 C15 C14 111.0(6) . . ?
C18 C15 C16 117.9(7) . . ?
C18 C15 C17 106.8(7) . . ?
C18 C15 C16' 40.2(6) . . ?
C18 C15 C17' 71.6(7) . . ?
C18 C15 C18' 136.4(7) . . ?
C16' C15 C16 133.2(6) . . ?
C16' C15 C17 67.2(7) . . ?
C16' C15 C17' 106.9(8) . . ?
C17' C15 C16 52.4(6) . . ?
C17' C15 C17 142.1(6) . . ?
C18' C15 C14 111.1(6) . . ?
C18' C15 C16 53.9(6) . . ?
C18' C15 C17 50.0(6) . . ?
C18' C15 C16' 109.0(8) . . ?
C18' C15 C17' 104.0(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19 124.7 . . ?
C14 C19 C20 110.5(3) . . ?
C20 C19 H19 124.7 . . ?
C19 C20 C12 105.9(2) . . ?
C21 C20 C12 129.0(3) . . ?
C21 C20 C19 125.0(2) . . ?
C20 C21 C22 122.7(2) . . ?
O2 C21 C20 124.1(2) . . ?
O2 C21 C22 113.2(2) . . ?
C23 C22 C21 122.7(2) . . ?
C23 C22 C31 119.6(2) . . ?
C31 C22 C21 117.7(2) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C29 118.3(2) . . ?
C25 C24 C23 122.7(3) . . ?
C25 C24 C29 119.0(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 118.4(3) . . ?
C30 C29 C24 119.3(2) . . ?
C30 C29 C28 122.3(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C22 C31 H31 119.7 . . ?
C30 C31 C22 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C15 C16' H16D 109.5 . . ?
C15 C16' H16E 109.5 . . ?
C15 C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15 C17' H17D 109.5 . . ?
C15 C17' H17E 109.5 . . ?
C15 C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C15 C18' H18D 109.5 . . ?
C15 C18' H18E 109.5 . . ?
C15 C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C11 O1 B1 126.8(3) . . ?
C21 O2 B1 126.9(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
B1 F1 1.345(6) . ?
B1 F2 1.355(8) . ?
B1 O1 1.481(5) . ?
B1 O2 1.473(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.440(4) . ?
C1 C10 1.357(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.398(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.426(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.321(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.455(5) . ?
C7 C8 1.384(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.355(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.424(5) . ?
C10 C11 1.472(4) . ?
C11 C12 1.400(4) . ?
C11 O1 1.300(4) . ?
C12 C13 1.405(4) . ?
C12 C20 1.466(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(4) . ?
C14 C15 1.507(5) . ?
C14 C19 1.392(4) . ?
C15 C16 1.555(8) . ?
C15 C17 1.569(10) . ?
C15 C18 1.436(12) . ?
C15 C16' 1.531(13) . ?
C15 C17' 1.553(12) . ?
C15 C18' 1.499(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.408(4) . ?
C20 C21 1.385(4) . ?
C21 C22 1.478(4) . ?
C21 O2 1.300(3) . ?
C22 C23 1.360(4) . ?
C22 C31 1.413(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.416(4) . ?
C24 C25 1.408(4) . ?
C24 C29 1.418(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.361(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.406(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.348(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.424(4) . ?
C29 C30 1.403(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.358(4) . ?
C31 H31 0.9300 . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
