#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:13:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230414 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/74/7057468.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_7057468
loop_
_publ_author_name
'Qi, Yunpeng'
'Liu, Wenjing'
'Wang, Yongtao'
'Ma, Lei'
'Yu, Yongjiang'
'Zhang, Yan'
'Ren, Litong'
_publ_section_title
;
 The inherent mechanism of mechanochromism under different stress:
 electron cloud density distribution, J-type stacking, pore structure and
 collapse of J-type stacking
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11373
_journal_paper_doi               10.1039/C7NJ04543C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C47 H50 B F2 O3'
_chemical_formula_weight         711.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-10 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                91.519(2)
_cell_angle_beta                 90.590(2)
_cell_angle_gamma                95.333(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2196(17)
_cell_length_b                   9.9971(18)
_cell_length_c                   21.908(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2009.6(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14145
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0529
_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)+(0.0626P)²+0.2907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4242
_reflns_number_total             7034
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj04543c2.cif
_cod_data_source_block           qq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7057465--7057469.cif.'
_cod_database_code               7057468
_shelx_shelxl_version_number     2014/7
_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_min   0.984
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
F1 F 0.51712(15) 0.74143(14) 0.02962(7) 0.0706(4) Uani 1 1 d . .
F2 F 0.70402(16) 0.71661(13) 0.09423(6) 0.0664(4) Uani 1 1 d . .
O1 O 0.61784(17) 0.92535(14) 0.08718(7) 0.0544(4) Uani 1 1 d . .
O2 O 0.75116(17) 0.82581(14) 0.00415(7) 0.0540(4) Uani 1 1 d . .
O3 O 1.14328(18) 0.98688(15) -0.22122(7) 0.0583(5) Uani 1 1 d . .
C1 C 0.2724(3) 1.5244(2) 0.09321(11) 0.0528(6) Uani 1 1 d . .
H1 H 0.3568 1.5212 0.0705 0.063 Uiso 1 1 calc R U
C2 C 0.1419(3) 1.5438(2) 0.06415(12) 0.0620(7) Uani 1 1 d . .
H2 H 0.1392 1.5546 0.0221 0.074 Uiso 1 1 calc R U
C3 C 0.0170(3) 1.5473(2) 0.09718(14) 0.0602(7) Uani 1 1 d . .
H3 H -0.0699 1.5622 0.0777 0.072 Uiso 1 1 calc R U
C4 C 0.0197(3) 1.5290(2) 0.15813(13) 0.0587(7) Uani 1 1 d . .
H4 H -0.0660 1.5287 0.1802 0.070 Uiso 1 1 calc R U
C5 C 0.1483(2) 1.5109(2) 0.18771(11) 0.0501(6) Uani 1 1 d . .
H5 H 0.1488 1.4993 0.2297 0.060 Uiso 1 1 calc R U
C6 C 0.2773(2) 1.5095(2) 0.15573(10) 0.0412(5) Uani 1 1 d . .
C7 C 0.4218(2) 1.4937(2) 0.18564(10) 0.0450(6) Uani 1 1 d . .
C8 C 0.4792(2) 1.5795(2) 0.22847(10) 0.0468(6) Uani 1 1 d . .
C9 C 0.4008(2) 1.6952(2) 0.25187(11) 0.0467(6) Uani 1 1 d . .
C10 C 0.3579(3) 1.7935(2) 0.21434(12) 0.0577(7) Uani 1 1 d . .
H10 H 0.3798 1.7900 0.1730 0.069 Uiso 1 1 calc R U
C11 C 0.2835(3) 1.8964(3) 0.23691(16) 0.0720(8) Uani 1 1 d . .
H11 H 0.2558 1.9619 0.2110 0.086 Uiso 1 1 calc R U
C12 C 0.2507(3) 1.9025(3) 0.29675(18) 0.0831(9) Uani 1 1 d . .
H12 H 0.1971 1.9705 0.3115 0.100 Uiso 1 1 calc R U
C13 C 0.2954(4) 1.8100(4) 0.33594(15) 0.0927(10) Uani 1 1 d . .
H13 H 0.2750 1.8166 0.3773 0.111 Uiso 1 1 calc R U
C14 C 0.3720(3) 1.7057(3) 0.31331(12) 0.0711(8) Uani 1 1 d . .
H14 H 0.4037 1.6430 0.3398 0.085 Uiso 1 1 calc R U
C15 C 0.6253(2) 1.5689(2) 0.25847(10) 0.0459(6) Uani 1 1 d . .
C16 C 0.7274(3) 1.6802(2) 0.25799(11) 0.0546(6) Uani 1 1 d . .
H16 H 0.7059 1.7563 0.2375 0.066 Uiso 1 1 calc R U
C17 C 0.8600(3) 1.6793(3) 0.28755(13) 0.0686(8) Uani 1 1 d . .
H17 H 0.9275 1.7544 0.2866 0.082 Uiso 1 1 calc R U
C18 C 0.8923(3) 1.5688(3) 0.31813(13) 0.0779(9) Uani 1 1 d . .
H18 H 0.9814 1.5685 0.3384 0.094 Uiso 1 1 calc R U
C19 C 0.7926(4) 1.4572(3) 0.31890(13) 0.0792(9) Uani 1 1 d . .
H19 H 0.8146 1.3815 0.3396 0.095 Uiso 1 1 calc R U
C20 C 0.6601(3) 1.4576(3) 0.28906(12) 0.0642(7) Uani 1 1 d . .
H20 H 0.5937 1.3817 0.2896 0.077 Uiso 1 1 calc R U
C21 C 0.4964(2) 1.3769(2) 0.16029(10) 0.0412(5) Uani 1 1 d . .
C22 C 0.6203(2) 1.3950(2) 0.12510(10) 0.0455(6) Uani 1 1 d . .
H22 H 0.6680 1.4806 0.1217 0.055 Uiso 1 1 calc R U
C23 C 0.6738(2) 1.2872(2) 0.09492(10) 0.0444(6) Uani 1 1 d . .
H23 H 0.7562 1.3014 0.0710 0.053 Uiso 1 1 calc R U
C24 C 0.6063(2) 1.15834(19) 0.09978(9) 0.0373(5) Uani 1 1 d . .
C25 C 0.4864(2) 1.1396(2) 0.13715(10) 0.0462(6) Uani 1 1 d . .
H25 H 0.4427 1.0533 0.1428 0.055 Uiso 1 1 calc R U
C26 C 0.4312(2) 1.2477(2) 0.16608(11) 0.0504(6) Uani 1 1 d . .
H26 H 0.3485 1.2335 0.1899 0.060 Uiso 1 1 calc R U
C27 C 0.6557(2) 1.0430(2) 0.06535(10) 0.0384(5) Uani 1 1 d . .
C28 C 0.7351(2) 1.0559(2) 0.01307(10) 0.0461(6) Uani 1 1 d . .
H28 H 0.7554 1.1406 -0.0031 0.055 Uiso 1 1 calc R U
C29 C 0.7857(2) 0.9453(2) -0.01621(10) 0.0381(5) Uani 1 1 d . .
C30 C 0.8788(2) 0.9541(2) -0.06957(9) 0.0379(5) Uani 1 1 d . .
C31 C 0.9172(2) 0.8385(2) -0.09945(10) 0.0457(6) Uani 1 1 d . .
H31 H 0.8828 0.7550 -0.0850 0.055 Uiso 1 1 calc R U
C32 C 1.0053(2) 0.8449(2) -0.15006(10) 0.0483(6) Uani 1 1 d . .
H32 H 1.0295 0.7663 -0.1695 0.058 Uiso 1 1 calc R U
C33 C 1.0572(2) 0.9684(2) -0.17176(10) 0.0437(5) Uani 1 1 d . .
C34 C 1.0209(3) 1.0848(2) -0.14215(11) 0.0527(6) Uani 1 1 d . .
H34 H 1.0563 1.1682 -0.1564 0.063 Uiso 1 1 calc R U
C35 C 0.9335(3) 1.0777(2) -0.09209(10) 0.0491(6) Uani 1 1 d . .
H35 H 0.9101 1.1567 -0.0727 0.059 Uiso 1 1 calc R U
C36 C 1.1991(3) 0.8723(2) -0.25025(11) 0.0550(6) Uani 1 1 d . .
H36A H 1.1198 0.8094 -0.2655 0.066 Uiso 1 1 calc R U
H36B H 1.2568 0.8268 -0.2215 0.066 Uiso 1 1 calc R U
C37 C 1.2920(3) 0.9241(3) -0.30212(11) 0.0596(7) Uani 1 1 d . .
H37A H 1.3502 0.8538 -0.3163 0.071 Uiso 1 1 calc R U
H37B H 1.3582 0.9991 -0.2871 0.071 Uiso 1 1 calc R U
C38 C 1.2057(3) 0.9696(3) -0.35555(11) 0.0638(7) Uani 1 1 d . .
H38A H 1.1447 0.8929 -0.3724 0.077 Uiso 1 1 calc R U
H38B H 1.1420 1.0350 -0.3408 0.077 Uiso 1 1 calc R U
C39 C 1.2982(3) 1.0308(3) -0.40572(12) 0.0776(8) Uani 1 1 d . .
H39A H 1.3653 0.9671 -0.4190 0.093 Uiso 1 1 calc R U
H39B H 1.3556 1.1101 -0.3893 0.093 Uiso 1 1 calc R U
C40 C 1.2118(3) 1.0702(3) -0.46080(13) 0.0821(9) Uani 1 1 d . .
H40A H 1.1556 0.9906 -0.4776 0.099 Uiso 1 1 calc R U
H40B H 1.1436 1.1327 -0.4473 0.099 Uiso 1 1 calc R U
C41 C 1.3031(4) 1.1333(4) -0.51043(14) 0.0958(10) Uani 1 1 d . .
H41A H 1.3717 1.0708 -0.5236 0.115 Uiso 1 1 calc R U
H41B H 1.3592 1.2129 -0.4935 0.115 Uiso 1 1 calc R U
C42 C 1.2198(3) 1.1727(3) -0.56550(13) 0.0825(9) Uani 1 1 d . .
H42A H 1.1686 1.0922 -0.5839 0.099 Uiso 1 1 calc R U
H42B H 1.1470 1.2306 -0.5519 0.099 Uiso 1 1 calc R U
C43 C 1.3097(4) 1.2437(4) -0.61383(15) 0.0994(11) Uani 1 1 d . .
H43A H 1.3779 1.1836 -0.6297 0.119 Uiso 1 1 calc R U
H43B H 1.3660 1.3211 -0.5951 0.119 Uiso 1 1 calc R U
C44 C 1.2225(4) 1.2902(4) -0.66629(15) 0.1105(12) Uani 1 1 d . .
H44A H 1.2872 1.3344 -0.6951 0.166 Uiso 1 1 calc R U
H44B H 1.1683 1.2142 -0.6860 0.166 Uiso 1 1 calc R U
H44C H 1.1565 1.3519 -0.6513 0.166 Uiso 1 1 calc R U
B1 B 0.6457(3) 0.7988(2) 0.05415(13) 0.0492(7) Uani 1 1 d . .
C45 C 1.6798(7) 1.3580(8) -0.5056(3) 0.246(4) Uani 1 1 d . .
H45A H 1.6356 1.2785 -0.4872 0.370 Uiso 1 1 calc R U
H45B H 1.6331 1.4346 -0.4913 0.370 Uiso 1 1 calc R U
H45C H 1.6689 1.3489 -0.5492 0.370 Uiso 1 1 calc R U
C46 C 1.8321(9) 1.3759(8) -0.4896(4) 0.261(4) Uani 1 1 d D .
H46A H 1.8371 1.3787 -0.4453 0.314 Uiso 1 1 calc R U
H46B H 1.8725 1.2939 -0.5027 0.314 Uiso 1 1 calc R U
C47 C 1.9262(6) 1.4779(6) -0.5079(3) 0.175(2) Uani 1 1 d D .
H47A H 1.8747 1.5570 -0.5007 0.210 Uiso 1 1 calc R U
H47B H 1.9276 1.4652 -0.5520 0.210 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C27 O1 B1 122.20(18) . .
C29 O2 B1 122.99(17) . .
C33 O3 C36 118.99(17) . .
C6 C1 C2 120.2(2) . .
C6 C1 H1 119.9 . .
C2 C1 H1 119.9 . .
C3 C2 C1 120.1(2) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C4 C3 C2 120.2(2) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.4(2) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C4 C5 C6 120.8(2) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C1 C6 C5 118.2(2) . .
C1 C6 C7 118.5(2) . .
C5 C6 C7 123.3(2) . .
C8 C7 C6 122.1(2) . .
C8 C7 C21 124.0(2) . .
C6 C7 C21 113.81(18) . .
C7 C8 C9 122.0(2) . .
C7 C8 C15 123.7(2) . .
C9 C8 C15 114.34(18) . .
C14 C9 C10 118.3(2) . .
C14 C9 C8 119.1(2) . .
C10 C9 C8 122.6(2) . .
C11 C10 C9 121.2(3) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C12 C11 C10 120.0(3) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.8(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C13 C14 119.5(3) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C9 C14 C13 120.2(3) . .
C9 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C20 C15 C16 118.3(2) . .
C20 C15 C8 123.5(2) . .
C16 C15 C8 118.1(2) . .
C17 C16 C15 120.9(2) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C18 C17 C16 120.1(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 119.8(3) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C20 120.2(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C15 C20 C19 120.7(3) . .
C15 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C26 C21 C22 118.19(19) . .
C26 C21 C7 119.38(19) . .
C22 C21 C7 122.02(19) . .
C23 C22 C21 120.7(2) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 120.9(2) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C25 C24 C23 118.29(19) . .
C25 C24 C27 119.63(18) . .
C23 C24 C27 122.06(19) . .
C26 C25 C24 120.6(2) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C21 121.2(2) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.4 . .
O1 C27 C28 120.98(19) . .
O1 C27 C24 115.87(18) . .
C28 C27 C24 123.14(19) . .
C27 C28 C29 121.3(2) . .
C27 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
O2 C29 C28 119.79(19) . .
O2 C29 C30 116.60(18) . .
C28 C29 C30 123.61(19) . .
C31 C30 C35 117.7(2) . .
C31 C30 C29 120.66(19) . .
C35 C30 C29 121.60(18) . .
C32 C31 C30 121.5(2) . .
C32 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
C31 C32 C33 119.7(2) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
O3 C33 C32 124.9(2) . .
O3 C33 C34 115.6(2) . .
C32 C33 C34 119.5(2) . .
C35 C34 C33 120.5(2) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C30 121.1(2) . .
C34 C35 H35 119.5 . .
C30 C35 H35 119.5 . .
O3 C36 C37 106.77(19) . .
O3 C36 H36A 110.4 . .
C37 C36 H36A 110.4 . .
O3 C36 H36B 110.4 . .
C37 C36 H36B 110.4 . .
H36A C36 H36B 108.6 . .
C36 C37 C38 113.8(2) . .
C36 C37 H37A 108.8 . .
C38 C37 H37A 108.8 . .
C36 C37 H37B 108.8 . .
C38 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C39 C38 C37 114.1(2) . .
C39 C38 H38A 108.7 . .
C37 C38 H38A 108.7 . .
C39 C38 H38B 108.7 . .
C37 C38 H38B 108.7 . .
H38A C38 H38B 107.6 . .
C38 C39 C40 114.1(2) . .
C38 C39 H39A 108.7 . .
C40 C39 H39A 108.7 . .
C38 C39 H39B 108.7 . .
C40 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
C41 C40 C39 114.4(3) . .
C41 C40 H40A 108.7 . .
C39 C40 H40A 108.7 . .
C41 C40 H40B 108.7 . .
C39 C40 H40B 108.7 . .
H40A C40 H40B 107.6 . .
C40 C41 C42 115.2(3) . .
C40 C41 H41A 108.5 . .
C42 C41 H41A 108.5 . .
C40 C41 H41B 108.5 . .
C42 C41 H41B 108.5 . .
H41A C41 H41B 107.5 . .
C43 C42 C41 115.6(3) . .
C43 C42 H42A 108.4 . .
C41 C42 H42A 108.4 . .
C43 C42 H42B 108.4 . .
C41 C42 H42B 108.4 . .
H42A C42 H42B 107.4 . .
C42 C43 C44 114.4(3) . .
C42 C43 H43A 108.7 . .
C44 C43 H43A 108.7 . .
C42 C43 H43B 108.7 . .
C44 C43 H43B 108.7 . .
H43A C43 H43B 107.6 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
F2 B1 F1 111.7(2) . .
F2 B1 O1 108.5(2) . .
F1 B1 O1 108.6(2) . .
F2 B1 O2 108.3(2) . .
F1 B1 O2 108.9(2) . .
O1 B1 O2 110.89(18) . .
C46 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C46 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C45 124.8(8) . .
C47 C46 H46A 106.1 . .
C45 C46 H46A 106.1 . .
C47 C46 H46B 106.1 . .
C45 C46 H46B 106.1 . .
H46A C46 H46B 106.3 . .
C46 C47 C47 133.5(9) . 2_984
C46 C47 H47A 103.8 . .
C47 C47 H47A 103.8 2_984 .
C46 C47 H47B 103.8 . .
C47 C47 H47B 103.8 2_984 .
H47A C47 H47B 105.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 B1 1.366(3) .
F2 B1 1.359(3) .
O1 C27 1.300(2) .
O1 B1 1.485(3) .
O2 C29 1.299(2) .
O2 B1 1.486(3) .
O3 C33 1.356(3) .
O3 C36 1.435(3) .
C1 C6 1.382(3) .
C1 C2 1.387(3) .
C1 H1 0.9300 .
C2 C3 1.369(4) .
C2 H2 0.9300 .
C3 C4 1.353(3) .
C3 H3 0.9300 .
C4 C5 1.374(3) .
C4 H4 0.9300 .
C5 C6 1.388(3) .
C5 H5 0.9300 .
C6 C7 1.501(3) .
C7 C8 1.327(3) .
C7 C21 1.506(3) .
C8 C9 1.501(3) .
C8 C15 1.506(3) .
C9 C14 1.378(3) .
C9 C10 1.381(3) .
C10 C11 1.372(3) .
C10 H10 0.9300 .
C11 C12 1.350(4) .
C11 H11 0.9300 .
C12 C13 1.367(4) .
C12 H12 0.9300 .
C13 C14 1.397(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.376(3) .
C15 C16 1.389(3) .
C16 C17 1.379(3) .
C16 H16 0.9300 .
C17 C18 1.362(4) .
C17 H17 0.9300 .
C18 C19 1.379(4) .
C18 H18 0.9300 .
C19 C20 1.379(4) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C26 1.383(3) .
C21 C22 1.385(3) .
C22 C23 1.382(3) .
C22 H22 0.9300 .
C23 C24 1.385(3) .
C23 H23 0.9300 .
C24 C25 1.384(3) .
C24 C27 1.471(3) .
C25 C26 1.379(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.368(3) .
C28 C29 1.384(3) .
C28 H28 0.9300 .
C29 C30 1.457(3) .
C30 C31 1.389(3) .
C30 C35 1.395(3) .
C31 C32 1.380(3) .
C31 H31 0.9300 .
C32 C33 1.380(3) .
C32 H32 0.9300 .
C33 C34 1.387(3) .
C34 C35 1.367(3) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.504(3) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.512(3) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.506(4) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.520(4) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.498(4) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.504(4) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.503(4) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.504(4) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.438(8) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C47 1.349(6) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C47 1.428(10) 2_984
C47 H47A 0.9700 .
C47 H47B 0.9700 .
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_4
C6 C1 C2 C3 -0.6(4) .
C1 C2 C3 C4 -1.3(4) .
C2 C3 C4 C5 1.9(4) .
C3 C4 C5 C6 -0.7(4) .
C2 C1 C6 C5 1.8(3) .
C2 C1 C6 C7 -177.8(2) .
C4 C5 C6 C1 -1.2(3) .
C4 C5 C6 C7 178.4(2) .
C1 C6 C7 C8 120.2(2) .
C5 C6 C7 C8 -59.5(3) .
C1 C6 C7 C21 -57.0(3) .
C5 C6 C7 C21 123.4(2) .
C6 C7 C8 C9 2.6(3) .
C21 C7 C8 C9 179.5(2) .
C6 C7 C8 C15 -178.5(2) .
C21 C7 C8 C15 -1.7(4) .
C7 C8 C9 C14 122.1(3) .
C15 C8 C9 C14 -56.9(3) .
C7 C8 C9 C10 -59.0(3) .
C15 C8 C9 C10 122.1(2) .
C14 C9 C10 C11 -2.5(4) .
C8 C9 C10 C11 178.5(2) .
C9 C10 C11 C12 -0.2(4) .
C10 C11 C12 C13 2.4(4) .
C11 C12 C13 C14 -2.0(5) .
C10 C9 C14 C13 2.9(4) .
C8 C9 C14 C13 -178.1(2) .
C12 C13 C14 C9 -0.7(5) .
C7 C8 C15 C20 -57.6(3) .
C9 C8 C15 C20 121.4(2) .
C7 C8 C15 C16 126.0(2) .
C9 C8 C15 C16 -55.0(3) .
C20 C15 C16 C17 -0.2(3) .
C8 C15 C16 C17 176.4(2) .
C15 C16 C17 C18 -0.4(4) .
C16 C17 C18 C19 0.6(4) .
C17 C18 C19 C20 -0.3(4) .
C16 C15 C20 C19 0.6(4) .
C8 C15 C20 C19 -175.8(2) .
C18 C19 C20 C15 -0.4(4) .
C8 C7 C21 C26 119.8(3) .
C6 C7 C21 C26 -63.1(3) .
C8 C7 C21 C22 -67.8(3) .
C6 C7 C21 C22 109.3(2) .
C26 C21 C22 C23 2.3(3) .
C7 C21 C22 C23 -170.2(2) .
C21 C22 C23 C24 -0.9(3) .
C22 C23 C24 C25 -2.0(3) .
C22 C23 C24 C27 176.4(2) .
C23 C24 C25 C26 3.5(3) .
C27 C24 C25 C26 -174.85(19) .
C24 C25 C26 C21 -2.2(3) .
C22 C21 C26 C25 -0.7(3) .
C7 C21 C26 C25 172.0(2) .
B1 O1 C27 C28 -5.9(3) .
B1 O1 C27 C24 173.33(19) .
C25 C24 C27 O1 -23.0(3) .
C23 C24 C27 O1 158.7(2) .
C25 C24 C27 C28 156.2(2) .
C23 C24 C27 C28 -22.1(3) .
O1 C27 C28 C29 -4.2(3) .
C24 C27 C28 C29 176.66(19) .
B1 O2 C29 C28 6.7(3) .
B1 O2 C29 C30 -173.8(2) .
C27 C28 C29 O2 3.8(3) .
C27 C28 C29 C30 -175.7(2) .
O2 C29 C30 C31 5.2(3) .
C28 C29 C30 C31 -175.3(2) .
O2 C29 C30 C35 -174.2(2) .
C28 C29 C30 C35 5.3(3) .
C35 C30 C31 C32 -0.6(3) .
C29 C30 C31 C32 180.0(2) .
C30 C31 C32 C33 0.1(3) .
C36 O3 C33 C32 -7.0(3) .
C36 O3 C33 C34 173.06(19) .
C31 C32 C33 O3 -179.5(2) .
C31 C32 C33 C34 0.4(3) .
O3 C33 C34 C35 179.4(2) .
C32 C33 C34 C35 -0.5(3) .
C33 C34 C35 C30 0.0(4) .
C31 C30 C35 C34 0.5(3) .
C29 C30 C35 C34 179.9(2) .
C33 O3 C36 C37 -178.87(19) .
O3 C36 C37 C38 -72.5(3) .
C36 C37 C38 C39 175.8(2) .
C37 C38 C39 C40 177.1(2) .
C38 C39 C40 C41 179.1(3) .
C39 C40 C41 C42 179.8(3) .
C40 C41 C42 C43 176.4(3) .
C41 C42 C43 C44 -176.0(3) .
C27 O1 B1 F2 133.2(2) .
C27 O1 B1 F1 -105.3(2) .
C27 O1 B1 O2 14.4(3) .
C29 O2 B1 F2 -133.8(2) .
C29 O2 B1 F1 104.6(2) .
C29 O2 B1 O1 -14.9(3) .
C45 C46 C47 C47 171.6(8) 2_984
