#------------------------------------------------------------------------------
#$Date: 2021-05-07 00:57:21 +0300 (Fri, 07 May 2021) $
#$Revision: 264992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518693.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_4518693
loop_
_publ_author_name
'Liu, Yawei'
'Li, Yanzhong'
'Wen, Yue'
'Su, Xianlong'
'Xu, Ming'
'Feng, Wei'
'Liu, Qian'
'Li, Fuyou'
_publ_section_title
;
 Significantly Enhanced Afterglow Brightness via Intramolecular Energy
 Transfer
;
_journal_name_full               'ACS Materials Letters'
_journal_page_first              713
_journal_page_last               720
_journal_paper_doi               10.1021/acsmaterialslett.1c00183
_journal_year                    2021
_chemical_formula_sum            'C41 H32 B F2 N3 O S3'
_chemical_formula_weight         727.68
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 102.276(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.340(2)
_cell_length_b                   11.3359(8)
_cell_length_c                   12.7570(12)
_cell_measurement_reflns_used    1683
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.82
_cell_measurement_theta_min      4.59
_cell_volume                     3439.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            69327
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.493
_diffrn_reflns_theta_min         3.233
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7403
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0410
_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)+(0.0591P)²+2.5614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6473
_reflns_number_total             7403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tz1c00183_si_007.cif
_cod_data_source_block           ga_91114ba_a
_cod_original_cell_volume        3439.3(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518693
_shelx_shelxl_version_number     2016/6
_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   0.643
_shelx_estimated_absorpt_t_max   0.969
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
S1 S 0.25619(2) 0.57901(4) 0.57433(4) 0.02897(12) Uani 1 1 d . . . . .
S2 S 0.34613(2) 0.21613(4) 1.02506(4) 0.03474(13) Uani 1 1 d . . . . .
S3 S 1.01849(2) 0.38149(5) 0.86844(5) 0.03673(13) Uani 1 1 d . . . . .
B1 B 0.36839(8) 0.50090(17) 0.76024(15) 0.0208(4) Uani 1 1 d . . . . .
F1 F 0.32446(4) 0.42591(9) 0.71884(8) 0.0271(2) Uani 1 1 d . . . . .
F2 F 0.34906(5) 0.59826(9) 0.80806(9) 0.0300(2) Uani 1 1 d . . . . .
O1 O 0.92984(6) 0.58276(12) 0.79303(13) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.39722(6) 0.54395(12) 0.66930(11) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.41311(6) 0.43359(12) 0.84382(11) 0.0211(3) Uani 1 1 d . . . . .
N3 N 0.86028(7) -0.08973(15) 0.88193(16) 0.0385(4) Uani 1 1 d . . . . .
C1 C 0.37352(7) 0.59346(14) 0.57332(13) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.41643(7) 0.61581(16) 0.51568(14) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.411284 0.648719 0.445782 0.029 Uiso 1 1 calc R U . . .
C3 C 0.46641(7) 0.58137(15) 0.57907(14) 0.0231(3) Uani 1 1 d . . . . .
H3 H 0.502344 0.586712 0.561458 0.028 Uiso 1 1 calc R U . . .
C4 C 0.45502(7) 0.53649(14) 0.67530(13) 0.0210(3) Uani 1 1 d . . . . .
C5 C 0.49171(7) 0.48546(14) 0.76262(13) 0.0215(3) Uani 1 1 d . . . . .
C6 C 0.47053(7) 0.43382(15) 0.84605(14) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.49834(8) 0.37228(16) 0.93799(14) 0.0261(4) Uani 1 1 d . . . . .
H7 H 0.537760 0.360810 0.960381 0.031 Uiso 1 1 calc R U . . .
C8 C 0.45776(8) 0.33194(16) 0.98919(14) 0.0275(4) Uani 1 1 d . . . . .
H8 H 0.464030 0.285773 1.052772 0.033 Uiso 1 1 calc R U . . .
C9 C 0.40515(7) 0.37114(15) 0.93076(13) 0.0229(3) Uani 1 1 d . . . . .
C10 C 0.55281(7) 0.48387(15) 0.76532(13) 0.0222(3) Uani 1 1 d . . . . .
C11 C 0.58366(7) 0.37915(15) 0.78455(14) 0.0237(3) Uani 1 1 d . . . . .
H11 H 0.565134 0.307621 0.794710 0.028 Uiso 1 1 calc R U . . .
C12 C 0.64105(7) 0.37885(15) 0.78893(14) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.661399 0.306943 0.802103 0.029 Uiso 1 1 calc R U . . .
C13 C 0.66945(7) 0.48271(15) 0.77425(13) 0.0213(3) Uani 1 1 d . . . . .
C14 C 0.63836(7) 0.58693(15) 0.75230(14) 0.0225(3) Uani 1 1 d . . . . .
H14 H 0.656754 0.657944 0.740075 0.027 Uiso 1 1 calc R U . . .
C15 C 0.58092(7) 0.58766(15) 0.74820(14) 0.0231(3) Uani 1 1 d . . . . .
H15 H 0.560447 0.659276 0.733625 0.028 Uiso 1 1 calc R U . . .
C16 C 0.73115(7) 0.48146(14) 0.78423(14) 0.0218(3) Uani 1 1 d . . . . .
C17 C 0.76480(8) 0.41025(16) 0.86171(15) 0.0262(4) Uani 1 1 d . . . . .
H17 H 0.747576 0.362993 0.907168 0.031 Uiso 1 1 calc R U . . .
C18 C 0.82236(8) 0.40712(16) 0.87358(15) 0.0270(4) Uani 1 1 d . . . . .
H18 H 0.844244 0.359730 0.928371 0.032 Uiso 1 1 calc R U . . .
C19 C 0.84909(7) 0.47298(15) 0.80582(15) 0.0245(3) Uani 1 1 d . . . . .
C20 C 0.81564(7) 0.54543(16) 0.72960(15) 0.0262(4) Uani 1 1 d . . . . .
H20 H 0.832790 0.592447 0.683850 0.031 Uiso 1 1 calc R U . . .
C21 C 0.75758(7) 0.55008(15) 0.71935(14) 0.0249(3) Uani 1 1 d . . . . .
H21 H 0.735768 0.600789 0.667358 0.030 Uiso 1 1 calc R U . . .
C22 C 0.91076(7) 0.47008(16) 0.81556(15) 0.0263(4) Uani 1 1 d . . . . .
C23 C 0.94426(7) 0.37509(16) 0.84312(15) 0.0266(4) Uani 1 1 d . . . . .
C24 C 1.02760(9) 0.5383(2) 0.87138(19) 0.0394(5) Uani 1 1 d . . . . .
H24A H 1.021782 0.570079 0.940501 0.047 Uiso 1 1 calc R U . . .
H24B H 1.066322 0.558133 0.864711 0.047 Uiso 1 1 calc R U . . .
C25 C 0.98568(9) 0.5931(2) 0.77973(19) 0.0403(5) Uani 1 1 d . . . . .
H25A H 0.994864 0.677630 0.774157 0.048 Uiso 1 1 calc R U . . .
H25B H 0.988952 0.554235 0.711829 0.048 Uiso 1 1 calc R U . . .
C26 C 0.92346(7) 0.25404(16) 0.85371(15) 0.0259(4) Uani 1 1 d . . . . .
C27 C 0.94283(7) 0.18512(17) 0.94471(16) 0.0301(4) Uani 1 1 d . . . . .
H27 H 0.970246 0.216914 1.002037 0.036 Uiso 1 1 calc R U . . .
C28 C 0.92326(8) 0.07189(17) 0.95382(17) 0.0322(4) Uani 1 1 d . . . . .
H28 H 0.937803 0.027410 1.016708 0.039 Uiso 1 1 calc R U . . .
C29 C 0.88219(7) 0.02127(16) 0.87168(16) 0.0296(4) Uani 1 1 d . . . . .
C30 C 0.86358(8) 0.08978(17) 0.77922(16) 0.0306(4) Uani 1 1 d . . . . .
H30 H 0.836313 0.058406 0.721425 0.037 Uiso 1 1 calc R U . . .
C31 C 0.88433(8) 0.20225(16) 0.77097(16) 0.0288(4) Uani 1 1 d . . . . .
H31 H 0.871452 0.245584 0.706700 0.035 Uiso 1 1 calc R U . . .
C32 C 0.31542(7) 0.62557(14) 0.53108(13) 0.0214(3) Uani 1 1 d . . . . .
C33 C 0.29990(7) 0.70087(16) 0.44403(14) 0.0251(4) Uani 1 1 d . . . . .
H33 H 0.326116 0.737148 0.408651 0.030 Uiso 1 1 calc R U . . .
C34 C 0.24160(8) 0.71803(17) 0.41356(15) 0.0287(4) Uani 1 1 d . . . . .
H34 H 0.224199 0.766720 0.355299 0.034 Uiso 1 1 calc R U . . .
C35 C 0.21266(8) 0.65743(17) 0.47643(15) 0.0290(4) Uani 1 1 d . . . . .
H35 H 0.172879 0.658645 0.466912 0.035 Uiso 1 1 calc R U . . .
C36 C 0.35126(8) 0.34675(15) 0.95794(13) 0.0240(3) Uani 1 1 d . . . . .
C37 C 0.30086(8) 0.4165(2) 0.94333(14) 0.0335(4) Uani 1 1 d . U . . .
H37 H 0.295316 0.492130 0.910621 0.040 Uiso 1 1 calc R U . . .
C38 C 0.26022(8) 0.35092(18) 0.98741(16) 0.0333(4) Uani 1 1 d . . . . .
H38 H 0.223283 0.379375 0.985280 0.040 Uiso 1 1 calc R U . . .
C39 C 0.27851(8) 0.24621(18) 1.03184(16) 0.0325(4) Uani 1 1 d . . . . .
H39 H 0.255947 0.194621 1.063619 0.039 Uiso 1 1 calc R U . . .
C40 C 0.82490(10) -0.1435(2) 0.7882(2) 0.0467(5) Uani 1 1 d . . . . .
H40A H 0.792229 -0.092964 0.761775 0.070 Uiso 1 1 calc R U . . .
H40B H 0.812144 -0.220982 0.807510 0.070 Uiso 1 1 calc R U . . .
H40C H 0.846421 -0.152997 0.731950 0.070 Uiso 1 1 calc R U . . .
C41 C 0.88899(11) -0.1687(2) 0.9642(3) 0.0572(7) Uani 1 1 d . . . . .
H41A H 0.926179 -0.187742 0.950866 0.086 Uiso 1 1 calc R U . . .
H41B H 0.867046 -0.241274 0.963221 0.086 Uiso 1 1 calc R U . . .
H41C H 0.893280 -0.130586 1.034451 0.086 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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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'
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
C35 S1 C32 92.15(9) . . ?
C39 S2 C36 91.49(9) . . ?
C23 S3 C24 99.30(9) . . ?
F1 B1 F2 110.48(14) . . ?
F1 B1 N2 109.46(14) . . ?
F2 B1 N2 110.00(14) . . ?
F1 B1 N1 110.08(14) . . ?
F2 B1 N1 109.05(14) . . ?
N2 B1 N1 107.73(13) . . ?
C22 O1 C25 117.90(15) . . ?
C1 N1 C4 107.72(13) . . ?
C1 N1 B1 128.96(14) . . ?
C4 N1 B1 123.32(14) . . ?
C9 N2 C6 107.46(14) . . ?
C9 N2 B1 127.83(14) . . ?
C6 N2 B1 124.58(13) . . ?
C29 N3 C41 119.75(18) . . ?
C29 N3 C40 118.52(19) . . ?
C41 N3 C40 116.75(19) . . ?
N1 C1 C2 108.77(15) . . ?
N1 C1 C32 129.26(15) . . ?
C2 C1 C32 121.94(15) . . ?
C3 C2 C1 107.61(15) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.64(15) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 122.36(14) . . ?
N1 C4 C3 108.25(14) . . ?
C5 C4 C3 129.29(15) . . ?
C4 C5 C6 120.10(15) . . ?
C4 C5 C10 119.50(14) . . ?
C6 C5 C10 120.39(15) . . ?
N2 C6 C5 120.92(15) . . ?
N2 C6 C7 108.59(15) . . ?
C5 C6 C7 130.43(16) . . ?
C8 C7 C6 107.11(16) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.94(16) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C8 108.87(15) . . ?
N2 C9 C36 125.77(16) . . ?
C8 C9 C36 125.35(16) . . ?
C11 C10 C15 118.58(15) . . ?
C11 C10 C5 120.92(15) . . ?
C15 C10 C5 120.51(15) . . ?
C12 C11 C10 120.55(16) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 121.02(15) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 118.44(15) . . ?
C12 C13 C16 120.13(15) . . ?
C14 C13 C16 121.41(15) . . ?
C15 C14 C13 120.69(16) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C10 120.69(15) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C21 C16 C17 117.94(16) . . ?
C21 C16 C13 122.23(15) . . ?
C17 C16 C13 119.83(15) . . ?
C18 C17 C16 121.46(16) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.85(17) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 117.68(16) . . ?
C20 C19 C22 120.18(16) . . ?
C18 C19 C22 122.11(16) . . ?
C21 C20 C19 121.20(16) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C16 C21 C20 120.81(16) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 O1 124.63(16) . . ?
C23 C22 C19 125.78(16) . . ?
O1 C22 C19 109.58(14) . . ?
C22 C23 C26 124.32(16) . . ?
C22 C23 S3 123.47(14) . . ?
C26 C23 S3 112.20(12) . . ?
C25 C24 S3 109.34(15) . . ?
C25 C24 H24A 109.8 . . ?
S3 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
S3 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
O1 C25 C24 112.47(17) . . ?
O1 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
O1 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C31 C26 C27 116.76(17) . . ?
C31 C26 C23 120.95(17) . . ?
C27 C26 C23 122.27(17) . . ?
C28 C27 C26 121.88(18) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 121.25(18) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
N3 C29 C30 121.35(18) . . ?
N3 C29 C28 121.83(18) . . ?
C30 C29 C28 116.80(17) . . ?
C31 C30 C29 121.05(18) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C26 122.20(18) . . ?
C30 C31 H31 118.9 . . ?
C26 C31 H31 118.9 . . ?
C33 C32 C1 122.03(15) . . ?
C33 C32 S1 109.81(13) . . ?
C1 C32 S1 128.15(13) . . ?
C32 C33 C34 113.22(16) . . ?
C32 C33 H33 123.4 . . ?
C34 C33 H33 123.4 . . ?
C35 C34 C33 112.74(16) . . ?
C35 C34 H34 123.6 . . ?
C33 C34 H34 123.6 . . ?
C34 C35 S1 112.08(14) . . ?
C34 C35 H35 124.0 . . ?
S1 C35 H35 124.0 . . ?
C37 C36 C9 130.76(16) . . ?
C37 C36 S2 112.71(13) . . ?
C9 C36 S2 116.44(13) . . ?
C36 C37 C38 107.59(18) . . ?
C36 C37 H37 126.2 . . ?
C38 C37 H37 126.2 . . ?
C39 C38 C37 115.13(19) . . ?
C39 C38 H38 122.4 . . ?
C37 C38 H38 122.4 . . ?
C38 C39 S2 113.04(14) . . ?
C38 C39 H39 123.5 . . ?
S2 C39 H39 123.5 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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
S1 C35 1.7059(19) . ?
S1 C32 1.7319(17) . ?
S2 C39 1.701(2) . ?
S2 C36 1.7282(18) . ?
S3 C23 1.7680(18) . ?
S3 C24 1.791(2) . ?
B1 F1 1.380(2) . ?
B1 F2 1.390(2) . ?
B1 N2 1.553(2) . ?
B1 N1 1.557(2) . ?
O1 C22 1.410(2) . ?
O1 C25 1.410(2) . ?
N1 C1 1.359(2) . ?
N1 C4 1.395(2) . ?
N2 C9 1.364(2) . ?
N2 C6 1.392(2) . ?
N3 C29 1.384(2) . ?
N3 C41 1.442(3) . ?
N3 C40 1.451(3) . ?
C1 C2 1.422(2) . ?
C1 C32 1.448(2) . ?
C2 C3 1.367(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(2) . ?
C5 C6 1.405(2) . ?
C5 C10 1.480(2) . ?
C6 C7 1.408(2) . ?
C7 C8 1.373(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(3) . ?
C8 H8 0.9500 . ?
C9 C36 1.453(2) . ?
C10 C11 1.398(2) . ?
C10 C15 1.401(2) . ?
C11 C12 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(2) . ?
C13 C16 1.480(2) . ?
C14 C15 1.388(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.389(2) . ?
C16 C17 1.398(2) . ?
C17 C18 1.377(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C22 1.480(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.351(3) . ?
C23 C26 1.479(2) . ?
C24 C25 1.512(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.392(3) . ?
C26 C27 1.396(3) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.407(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.404(3) . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.388(2) . ?
C33 C34 1.403(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.438(3) . ?
C37 C38 1.444(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.349(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
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
F1 B1 N1 C1 51.7(2) . . . . ?
F2 B1 N1 C1 -69.6(2) . . . . ?
N2 B1 N1 C1 171.04(15) . . . . ?
F1 B1 N1 C4 -128.19(16) . . . . ?
F2 B1 N1 C4 110.46(17) . . . . ?
N2 B1 N1 C4 -8.9(2) . . . . ?
F1 B1 N2 C9 -53.3(2) . . . . ?
F2 B1 N2 C9 68.3(2) . . . . ?
N1 B1 N2 C9 -172.95(15) . . . . ?
F1 B1 N2 C6 131.34(16) . . . . ?
F2 B1 N2 C6 -107.09(17) . . . . ?
N1 B1 N2 C6 11.7(2) . . . . ?
C4 N1 C1 C2 1.29(18) . . . . ?
B1 N1 C1 C2 -178.65(15) . . . . ?
C4 N1 C1 C32 -176.52(16) . . . . ?
B1 N1 C1 C32 3.5(3) . . . . ?
N1 C1 C2 C3 -1.22(19) . . . . ?
C32 C1 C2 C3 176.78(15) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C1 N1 C4 C5 -177.59(15) . . . . ?
B1 N1 C4 C5 2.4(2) . . . . ?
C1 N1 C4 C3 -0.90(18) . . . . ?
B1 N1 C4 C3 179.05(14) . . . . ?
C2 C3 C4 N1 0.14(19) . . . . ?
C2 C3 C4 C5 176.52(17) . . . . ?
N1 C4 C5 C6 3.3(2) . . . . ?
C3 C4 C5 C6 -172.66(17) . . . . ?
N1 C4 C5 C10 -178.08(15) . . . . ?
C3 C4 C5 C10 6.0(3) . . . . ?
C9 N2 C6 C5 176.05(15) . . . . ?
B1 N2 C6 C5 -7.8(2) . . . . ?
C9 N2 C6 C7 -1.37(19) . . . . ?
B1 N2 C6 C7 174.82(15) . . . . ?
C4 C5 C6 N2 -0.6(2) . . . . ?
C10 C5 C6 N2 -179.28(15) . . . . ?
C4 C5 C6 C7 176.14(17) . . . . ?
C10 C5 C6 C7 -2.5(3) . . . . ?
N2 C6 C7 C8 1.8(2) . . . . ?
C5 C6 C7 C8 -175.25(18) . . . . ?
C6 C7 C8 C9 -1.6(2) . . . . ?
C6 N2 C9 C8 0.38(19) . . . . ?
B1 N2 C9 C8 -175.64(16) . . . . ?
C6 N2 C9 C36 -178.51(16) . . . . ?
B1 N2 C9 C36 5.5(3) . . . . ?
C7 C8 C9 N2 0.8(2) . . . . ?
C7 C8 C9 C36 179.66(16) . . . . ?
C4 C5 C10 C11 -128.74(18) . . . . ?
C6 C5 C10 C11 49.9(2) . . . . ?
C4 C5 C10 C15 51.0(2) . . . . ?
C6 C5 C10 C15 -130.32(18) . . . . ?
C15 C10 C11 C12 1.4(3) . . . . ?
C5 C10 C11 C12 -178.80(16) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C11 C12 C13 C16 177.16(16) . . . . ?
C12 C13 C14 C15 1.8(3) . . . . ?
C16 C13 C14 C15 -176.94(16) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C11 C10 C15 C14 -1.2(3) . . . . ?
C5 C10 C15 C14 179.00(16) . . . . ?
C12 C13 C16 C21 143.54(17) . . . . ?
C14 C13 C16 C21 -37.8(2) . . . . ?
C12 C13 C16 C17 -37.1(2) . . . . ?
C14 C13 C16 C17 141.63(17) . . . . ?
C21 C16 C17 C18 -0.4(3) . . . . ?
C13 C16 C17 C18 -179.78(17) . . . . ?
C16 C17 C18 C19 -1.9(3) . . . . ?
C17 C18 C19 C20 2.8(3) . . . . ?
C17 C18 C19 C22 -179.09(17) . . . . ?
C18 C19 C20 C21 -1.5(3) . . . . ?
C22 C19 C20 C21 -179.66(17) . . . . ?
C17 C16 C21 C20 1.6(3) . . . . ?
C13 C16 C21 C20 -178.94(16) . . . . ?
C19 C20 C21 C16 -0.7(3) . . . . ?
C25 O1 C22 C23 11.7(3) . . . . ?
C25 O1 C22 C19 -169.11(17) . . . . ?
C20 C19 C22 C23 -146.8(2) . . . . ?
C18 C19 C22 C23 35.1(3) . . . . ?
C20 C19 C22 O1 34.0(2) . . . . ?
C18 C19 C22 O1 -144.06(17) . . . . ?
O1 C22 C23 C26 -172.17(17) . . . . ?
C19 C22 C23 C26 8.7(3) . . . . ?
O1 C22 C23 S3 6.7(3) . . . . ?
C19 C22 C23 S3 -172.41(15) . . . . ?
C24 S3 C23 C22 10.4(2) . . . . ?
C24 S3 C23 C26 -170.59(15) . . . . ?
C23 S3 C24 C25 -43.69(17) . . . . ?
C22 O1 C25 C24 -51.3(3) . . . . ?
S3 C24 C25 O1 68.1(2) . . . . ?
C22 C23 C26 C31 52.7(3) . . . . ?
S3 C23 C26 C31 -126.23(16) . . . . ?
C22 C23 C26 C27 -129.0(2) . . . . ?
S3 C23 C26 C27 52.0(2) . . . . ?
C31 C26 C27 C28 -1.5(3) . . . . ?
C23 C26 C27 C28 -179.83(17) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C41 N3 C29 C30 165.0(2) . . . . ?
C40 N3 C29 C30 10.8(3) . . . . ?
C41 N3 C29 C28 -16.2(3) . . . . ?
C40 N3 C29 C28 -170.43(19) . . . . ?
C27 C28 C29 N3 -176.84(18) . . . . ?
C27 C28 C29 C30 2.0(3) . . . . ?
N3 C29 C30 C31 177.85(18) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C29 C30 C31 C26 -1.3(3) . . . . ?
C27 C26 C31 C30 2.6(3) . . . . ?
C23 C26 C31 C30 -179.12(17) . . . . ?
N1 C1 C32 C33 163.85(17) . . . . ?
C2 C1 C32 C33 -13.7(3) . . . . ?
N1 C1 C32 S1 -17.4(3) . . . . ?
C2 C1 C32 S1 165.08(14) . . . . ?
C35 S1 C32 C33 0.81(14) . . . . ?
C35 S1 C32 C1 -178.09(16) . . . . ?
C1 C32 C33 C34 178.20(16) . . . . ?
S1 C32 C33 C34 -0.78(19) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C33 C34 C35 S1 0.3(2) . . . . ?
C32 S1 C35 C34 -0.65(15) . . . . ?
N2 C9 C36 C37 -34.3(3) . . . . ?
C8 C9 C36 C37 147.0(2) . . . . ?
N2 C9 C36 S2 149.36(15) . . . . ?
C8 C9 C36 S2 -29.4(2) . . . . ?
C39 S2 C36 C37 1.86(15) . . . . ?
C39 S2 C36 C9 178.86(14) . . . . ?
C9 C36 C37 C38 -178.58(18) . . . . ?
S2 C36 C37 C38 -2.1(2) . . . . ?
C36 C37 C38 C39 1.4(2) . . . . ?
C37 C38 C39 S2 0.0(2) . . . . ?
C36 S2 C39 C38 -1.03(17) . . . . ?
