#------------------------------------------------------------------------------
#$Date: 2021-05-07 00:55:35 +0300 (Fri, 07 May 2021) $
#$Revision: 264988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518689.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_4518689
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            'C37 H36 B F2 N3 O S'
_chemical_formula_weight         619.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 112.175(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7531(5)
_cell_length_b                   38.961(2)
_cell_length_c                   9.6515(5)
_cell_measurement_reflns_used    2179
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      3.95
_cell_volume                     3048.0(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0889
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.498
_diffrn_reflns_theta_min         3.948
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1050P)²+0.0654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5432
_reflns_number_total             6543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tz1c00183_si_005.cif
_cod_data_source_block           ga_91025b_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518689
_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   0.911
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 0.92505(5) 0.77835(2) 0.06219(5) 0.03408(15) Uani 1 1 d . . . . .
B1 B -0.1905(2) 0.53126(5) 0.5318(2) 0.0253(3) Uani 1 1 d . . . . .
F1 F -0.18501(12) 0.49654(3) 0.56251(12) 0.0346(2) Uani 1 1 d . . . . .
F2 F -0.30102(11) 0.54707(3) 0.58512(12) 0.0329(2) Uani 1 1 d . . . . .
O1 O 0.83080(13) 0.70049(3) 0.00793(15) 0.0315(3) Uani 1 1 d . . . . .
N1 N -0.24492(15) 0.53784(4) 0.36262(15) 0.0252(3) Uani 1 1 d . . . . .
N2 N -0.01719(15) 0.54764(4) 0.60699(15) 0.0248(3) Uani 1 1 d . . . . .
N3 N 0.31586(18) 0.86198(4) 0.10143(18) 0.0378(4) Uani 1 1 d . . . . .
C1 C -0.38299(18) 0.52566(4) 0.25484(19) 0.0284(3) Uani 1 1 d . . . . .
C2 C -0.39318(18) 0.53854(5) 0.11650(19) 0.0316(4) Uani 1 1 d . . . . .
H2 H -0.478795 0.533772 0.022786 0.038 Uiso 1 1 calc R U . . .
C3 C -0.25719(18) 0.55951(4) 0.13862(18) 0.0281(3) Uani 1 1 d . . . . .
C4 C -0.16276(17) 0.55881(4) 0.29543(17) 0.0242(3) Uani 1 1 d . . . . .
C5 C -0.01093(17) 0.57387(4) 0.38176(17) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.06003(17) 0.56870(4) 0.53566(17) 0.0238(3) Uani 1 1 d . . . . .
C7 C 0.21192(18) 0.58038(4) 0.64617(19) 0.0290(3) Uani 1 1 d . . . . .
C8 C 0.22114(19) 0.56576(5) 0.77949(19) 0.0329(4) Uani 1 1 d . . . . .
H8 H 0.308505 0.568887 0.873779 0.040 Uiso 1 1 calc R U . . .
C9 C 0.08020(19) 0.54552(4) 0.75271(19) 0.0293(3) Uani 1 1 d . . . . .
C10 C 0.07841(17) 0.59505(4) 0.30798(17) 0.0247(3) Uani 1 1 d . . . . .
C11 C 0.20010(18) 0.58041(4) 0.26529(19) 0.0266(3) Uani 1 1 d . . . . .
H11 H 0.221006 0.556444 0.277332 0.032 Uiso 1 1 calc R U . . .
C12 C 0.29054(18) 0.60074(4) 0.20535(19) 0.0272(3) Uani 1 1 d . . . . .
H12 H 0.372179 0.590387 0.176356 0.033 Uiso 1 1 calc R U . . .
C13 C 0.26372(17) 0.63602(4) 0.18699(17) 0.0240(3) Uani 1 1 d . . . . .
C14 C 0.13824(19) 0.65013(4) 0.2264(2) 0.0314(4) Uani 1 1 d . . . . .
H14 H 0.115166 0.673982 0.212340 0.038 Uiso 1 1 calc R U . . .
C15 C 0.0471(2) 0.62990(5) 0.2857(2) 0.0322(4) Uani 1 1 d . . . . .
H15 H -0.037429 0.640056 0.311160 0.039 Uiso 1 1 calc R U . . .
C16 C 0.36994(16) 0.65873(4) 0.13607(16) 0.0225(3) Uani 1 1 d . . . . .
C17 C 0.44768(19) 0.64748(4) 0.04243(18) 0.0269(3) Uani 1 1 d . . . . .
H17 H 0.426001 0.625001 0.001511 0.032 Uiso 1 1 calc R U . . .
C18 C 0.55659(19) 0.66853(4) 0.00759(18) 0.0273(3) Uani 1 1 d . . . . .
H18 H 0.608094 0.660048 -0.056299 0.033 Uiso 1 1 calc R U . . .
C19 C 0.59211(16) 0.70194(4) 0.06445(16) 0.0213(3) Uani 1 1 d . . . . .
C20 C 0.51175(17) 0.71334(4) 0.15692(17) 0.0238(3) Uani 1 1 d . . . . .
H20 H 0.531874 0.735920 0.196867 0.029 Uiso 1 1 calc R U . . .
C21 C 0.40346(17) 0.69225(4) 0.19113(17) 0.0247(3) Uani 1 1 d . . . . .
H21 H 0.350485 0.700792 0.253741 0.030 Uiso 1 1 calc R U . . .
C22 C 0.72243(17) 0.72243(4) 0.04002(17) 0.0234(3) Uani 1 1 d . . . . .
C23 C 0.74546(17) 0.75650(4) 0.05643(17) 0.0243(3) Uani 1 1 d . . . . .
C24 C 1.0484(2) 0.74281(5) 0.0503(3) 0.0409(4) Uani 1 1 d . . . . .
H24A H 1.132169 0.750630 0.011360 0.049 Uiso 1 1 calc R U . . .
H24B H 1.106553 0.732911 0.151078 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9392(2) 0.71584(5) -0.0528(2) 0.0392(4) Uani 1 1 d . . . . .
H25A H 0.873395 0.726530 -0.150201 0.047 Uiso 1 1 calc R U . . .
H25B H 1.009234 0.697829 -0.070944 0.047 Uiso 1 1 calc R U . . .
C26 C 0.62696(17) 0.78205(4) 0.07179(17) 0.0231(3) Uani 1 1 d . . . . .
C27 C 0.67664(17) 0.80513(4) 0.19152(18) 0.0273(3) Uani 1 1 d . . . . .
H27 H 0.783991 0.803022 0.266838 0.033 Uiso 1 1 calc R U . . .
C28 C 0.57425(18) 0.83088(4) 0.20335(18) 0.0277(3) Uani 1 1 d . . . . .
H28 H 0.612240 0.846122 0.286231 0.033 Uiso 1 1 calc R U . . .
C29 C 0.41437(18) 0.83489(4) 0.09451(18) 0.0268(3) Uani 1 1 d . . . . .
C30 C 0.36288(17) 0.81113(4) -0.02449(17) 0.0269(3) Uani 1 1 d . . . . .
H30 H 0.254273 0.812612 -0.098175 0.032 Uiso 1 1 calc R U . . .
C31 C 0.46796(17) 0.78568(4) -0.03572(17) 0.0254(3) Uani 1 1 d . . . . .
H31 H 0.430953 0.770370 -0.118415 0.030 Uiso 1 1 calc R U . . .
C32 C -0.5010(2) 0.50243(5) 0.2866(2) 0.0363(4) Uani 1 1 d . . . . .
H32A H -0.448071 0.480194 0.321446 0.054 Uiso 1 1 calc R U . . .
H32B H -0.599004 0.499144 0.195121 0.054 Uiso 1 1 calc R U . . .
H32C H -0.533443 0.512666 0.364131 0.054 Uiso 1 1 calc R U . . .
C33 C -0.2260(2) 0.57861(5) 0.0182(2) 0.0359(4) Uani 1 1 d . . . . .
H33A H -0.308237 0.571966 -0.079407 0.054 Uiso 1 1 calc R U . . .
H33B H -0.115345 0.573098 0.021685 0.054 Uiso 1 1 calc R U . . .
H33C H -0.233858 0.603332 0.033001 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3411(2) 0.60298(5) 0.6285(2) 0.0389(4) Uani 1 1 d . . . . .
H34A H 0.423154 0.608789 0.727316 0.058 Uiso 1 1 calc R U . . .
H34B H 0.289678 0.624068 0.576158 0.058 Uiso 1 1 calc R U . . .
H34C H 0.395107 0.590933 0.570259 0.058 Uiso 1 1 calc R U . . .
C35 C 0.0389(2) 0.52418(5) 0.8616(2) 0.0379(4) Uani 1 1 d . . . . .
H35A H -0.079183 0.526182 0.841316 0.057 Uiso 1 1 calc R U . . .
H35B H 0.102636 0.532174 0.963486 0.057 Uiso 1 1 calc R U . . .
H35C H 0.066169 0.500137 0.851855 0.057 Uiso 1 1 calc R U . . .
C36 C 0.3407(3) 0.87751(5) 0.2436(2) 0.0403(4) Uani 1 1 d . . . . .
H36A H 0.323742 0.860276 0.310411 0.060 Uiso 1 1 calc R U . . .
H36B H 0.261912 0.896330 0.229121 0.060 Uiso 1 1 calc R U . . .
H36C H 0.453435 0.886485 0.288195 0.060 Uiso 1 1 calc R U . . .
C37 C 0.1558(2) 0.86674(5) -0.0165(2) 0.0403(4) Uani 1 1 d . . . . .
H37A H 0.166113 0.865011 -0.113893 0.060 Uiso 1 1 calc R U . . .
H37B H 0.112689 0.889436 -0.006646 0.060 Uiso 1 1 calc R U . . .
H37C H 0.079942 0.848990 -0.008953 0.060 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'
H H 0.0000 0.0000 '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'
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
C23 S1 C24 100.15(8) . . ?
F1 B1 F2 108.97(13) . . ?
F1 B1 N1 111.24(14) . . ?
F2 B1 N1 109.65(13) . . ?
F1 B1 N2 110.75(13) . . ?
F2 B1 N2 109.69(13) . . ?
N1 B1 N2 106.51(12) . . ?
C22 O1 C25 116.68(13) . . ?
C1 N1 C4 108.41(13) . . ?
C1 N1 B1 126.00(13) . . ?
C4 N1 B1 125.54(12) . . ?
C9 N2 C6 108.52(13) . . ?
C9 N2 B1 125.91(13) . . ?
C6 N2 B1 125.49(13) . . ?
C29 N3 C36 119.68(15) . . ?
C29 N3 C37 119.84(15) . . ?
C36 N3 C37 116.73(15) . . ?
N1 C1 C2 109.03(13) . . ?
N1 C1 C32 122.97(15) . . ?
C2 C1 C32 128.01(15) . . ?
C3 C2 C1 108.77(14) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
C2 C3 C4 105.75(14) . . ?
C2 C3 C33 124.85(15) . . ?
C4 C3 C33 129.39(15) . . ?
N1 C4 C5 120.42(14) . . ?
N1 C4 C3 108.05(13) . . ?
C5 C4 C3 131.49(14) . . ?
C6 C5 C4 120.96(14) . . ?
C6 C5 C10 119.15(13) . . ?
C4 C5 C10 119.88(14) . . ?
C5 C6 N2 120.44(13) . . ?
C5 C6 C7 131.70(14) . . ?
N2 C6 C7 107.82(14) . . ?
C8 C7 C6 105.94(14) . . ?
C8 C7 C34 124.71(15) . . ?
C6 C7 C34 129.34(16) . . ?
C7 C8 C9 108.78(14) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
N2 C9 C8 108.93(15) . . ?
N2 C9 C35 123.13(15) . . ?
C8 C9 C35 127.93(16) . . ?
C15 C10 C11 118.74(14) . . ?
C15 C10 C5 120.55(14) . . ?
C11 C10 C5 120.66(14) . . ?
C12 C11 C10 120.40(15) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.29(14) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 117.58(14) . . ?
C12 C13 C16 121.98(13) . . ?
C14 C13 C16 120.35(14) . . ?
C15 C14 C13 121.30(15) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C10 C15 C14 120.64(14) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C21 117.19(13) . . ?
C17 C16 C13 122.99(14) . . ?
C21 C16 C13 119.68(13) . . ?
C16 C17 C18 121.25(15) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 121.59(14) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 116.97(13) . . ?
C20 C19 C22 122.16(14) . . ?
C18 C19 C22 120.55(13) . . ?
C21 C20 C19 121.14(14) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 121.84(14) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
C23 C22 O1 123.17(13) . . ?
C23 C22 C19 127.15(13) . . ?
O1 C22 C19 109.49(12) . . ?
C22 C23 C26 126.51(13) . . ?
C22 C23 S1 124.83(12) . . ?
C26 C23 S1 108.66(11) . . ?
C25 C24 S1 109.48(12) . . ?
C25 C24 H24A 109.8 . . ?
S1 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
S1 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
O1 C25 C24 112.03(16) . . ?
O1 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
O1 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C31 C26 C27 117.49(14) . . ?
C31 C26 C23 122.17(14) . . ?
C27 C26 C23 120.19(13) . . ?
C28 C27 C26 121.84(13) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 120.94(14) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
N3 C29 C28 120.84(15) . . ?
N3 C29 C30 121.87(14) . . ?
C28 C29 C30 117.23(14) . . ?
C31 C30 C29 121.10(13) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C26 121.37(14) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C1 C32 H32A 109.5 . . ?
C1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C34 H34A 109.5 . . ?
C7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C35 H35A 109.5 . . ?
C9 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C9 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 C23 1.7700(15) . ?
S1 C24 1.786(2) . ?
B1 F1 1.382(2) . ?
B1 F2 1.3989(19) . ?
B1 N1 1.540(2) . ?
B1 N2 1.550(2) . ?
O1 C22 1.3958(18) . ?
O1 C25 1.422(2) . ?
N1 C1 1.349(2) . ?
N1 C4 1.3990(19) . ?
N2 C9 1.344(2) . ?
N2 C6 1.398(2) . ?
N3 C29 1.380(2) . ?
N3 C36 1.439(2) . ?
N3 C37 1.446(2) . ?
C1 C2 1.397(2) . ?
C1 C32 1.489(2) . ?
C2 C3 1.392(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(2) . ?
C3 C33 1.490(2) . ?
C4 C5 1.403(2) . ?
C5 C6 1.392(2) . ?
C5 C10 1.490(2) . ?
C6 C7 1.429(2) . ?
C7 C8 1.381(2) . ?
C7 C34 1.493(2) . ?
C8 C9 1.404(2) . ?
C8 H8 0.9500 . ?
C9 C35 1.488(2) . ?
C10 C15 1.386(2) . ?
C10 C11 1.400(2) . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(2) . ?
C13 C16 1.495(2) . ?
C14 C15 1.388(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.391(2) . ?
C16 C21 1.399(2) . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(2) . ?
C19 C22 1.4823(19) . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.343(2) . ?
C23 C26 1.485(2) . ?
C24 C25 1.513(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.3941(19) . ?
C26 C27 1.398(2) . ?
C27 C28 1.378(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.410(2) . ?
C30 C31 1.384(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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 54.0(2) . . . . ?
F2 B1 N1 C1 -66.7(2) . . . . ?
N2 B1 N1 C1 174.73(14) . . . . ?
F1 B1 N1 C4 -129.10(15) . . . . ?
F2 B1 N1 C4 110.29(16) . . . . ?
N2 B1 N1 C4 -8.3(2) . . . . ?
F1 B1 N2 C9 -53.6(2) . . . . ?
F2 B1 N2 C9 66.7(2) . . . . ?
N1 B1 N2 C9 -174.71(15) . . . . ?
F1 B1 N2 C6 130.09(15) . . . . ?
F2 B1 N2 C6 -109.60(16) . . . . ?
N1 B1 N2 C6 9.0(2) . . . . ?
C4 N1 C1 C2 -0.21(18) . . . . ?
B1 N1 C1 C2 177.17(15) . . . . ?
C4 N1 C1 C32 -179.83(15) . . . . ?
B1 N1 C1 C32 -2.5(3) . . . . ?
N1 C1 C2 C3 -0.1(2) . . . . ?
C32 C1 C2 C3 179.48(17) . . . . ?
C1 C2 C3 C4 0.39(19) . . . . ?
C1 C2 C3 C33 -178.53(16) . . . . ?
C1 N1 C4 C5 -177.51(14) . . . . ?
B1 N1 C4 C5 5.1(2) . . . . ?
C1 N1 C4 C3 0.45(17) . . . . ?
B1 N1 C4 C3 -176.94(14) . . . . ?
C2 C3 C4 N1 -0.51(18) . . . . ?
C33 C3 C4 N1 178.34(16) . . . . ?
C2 C3 C4 C5 177.15(17) . . . . ?
C33 C3 C4 C5 -4.0(3) . . . . ?
N1 C4 C5 C6 -0.9(2) . . . . ?
C3 C4 C5 C6 -178.27(16) . . . . ?
N1 C4 C5 C10 177.64(14) . . . . ?
C3 C4 C5 C10 0.2(3) . . . . ?
C4 C5 C6 N2 1.5(2) . . . . ?
C10 C5 C6 N2 -177.00(13) . . . . ?
C4 C5 C6 C7 178.68(16) . . . . ?
C10 C5 C6 C7 0.2(3) . . . . ?
C9 N2 C6 C5 176.76(15) . . . . ?
B1 N2 C6 C5 -6.4(2) . . . . ?
C9 N2 C6 C7 -1.03(18) . . . . ?
B1 N2 C6 C7 175.80(14) . . . . ?
C5 C6 C7 C8 -177.02(17) . . . . ?
N2 C6 C7 C8 0.44(18) . . . . ?
C5 C6 C7 C34 1.7(3) . . . . ?
N2 C6 C7 C34 179.12(17) . . . . ?
C6 C7 C8 C9 0.29(19) . . . . ?
C34 C7 C8 C9 -178.47(17) . . . . ?
C6 N2 C9 C8 1.22(19) . . . . ?
B1 N2 C9 C8 -175.60(14) . . . . ?
C6 N2 C9 C35 -177.90(15) . . . . ?
B1 N2 C9 C35 5.3(3) . . . . ?
C7 C8 C9 N2 -0.9(2) . . . . ?
C7 C8 C9 C35 178.11(17) . . . . ?
C6 C5 C10 C15 -93.25(19) . . . . ?
C4 C5 C10 C15 88.2(2) . . . . ?
C6 C5 C10 C11 84.20(19) . . . . ?
C4 C5 C10 C11 -94.31(18) . . . . ?
C15 C10 C11 C12 1.7(2) . . . . ?
C5 C10 C11 C12 -175.81(15) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C11 C12 C13 C14 -2.1(2) . . . . ?
C11 C12 C13 C16 174.27(15) . . . . ?
C12 C13 C14 C15 1.8(3) . . . . ?
C16 C13 C14 C15 -174.62(16) . . . . ?
C11 C10 C15 C14 -2.0(3) . . . . ?
C5 C10 C15 C14 175.51(16) . . . . ?
C13 C14 C15 C10 0.2(3) . . . . ?
C12 C13 C16 C17 29.9(2) . . . . ?
C14 C13 C16 C17 -153.76(16) . . . . ?
C12 C13 C16 C21 -145.69(15) . . . . ?
C14 C13 C16 C21 30.6(2) . . . . ?
C21 C16 C17 C18 1.2(2) . . . . ?
C13 C16 C17 C18 -174.54(14) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C17 C18 C19 C20 -0.6(2) . . . . ?
C17 C18 C19 C22 173.00(14) . . . . ?
C18 C19 C20 C21 0.6(2) . . . . ?
C22 C19 C20 C21 -172.90(13) . . . . ?
C19 C20 C21 C16 0.3(2) . . . . ?
C17 C16 C21 C20 -1.2(2) . . . . ?
C13 C16 C21 C20 174.67(13) . . . . ?
C25 O1 C22 C23 -19.1(2) . . . . ?
C25 O1 C22 C19 165.56(14) . . . . ?
C20 C19 C22 C23 -23.1(2) . . . . ?
C18 C19 C22 C23 163.64(15) . . . . ?
C20 C19 C22 O1 151.99(14) . . . . ?
C18 C19 C22 O1 -21.27(18) . . . . ?
O1 C22 C23 C26 171.89(14) . . . . ?
C19 C22 C23 C26 -13.6(3) . . . . ?
O1 C22 C23 S1 -7.7(2) . . . . ?
C19 C22 C23 S1 166.72(12) . . . . ?
C24 S1 C23 C22 -2.72(17) . . . . ?
C24 S1 C23 C26 177.59(12) . . . . ?
C23 S1 C24 C25 36.45(15) . . . . ?
C22 O1 C25 C24 59.0(2) . . . . ?
S1 C24 C25 O1 -67.17(19) . . . . ?
C22 C23 C26 C31 -57.3(2) . . . . ?
S1 C23 C26 C31 122.38(14) . . . . ?
C22 C23 C26 C27 127.23(17) . . . . ?
S1 C23 C26 C27 -53.08(17) . . . . ?
C31 C26 C27 C28 -0.7(2) . . . . ?
C23 C26 C27 C28 174.96(15) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C36 N3 C29 C28 -26.2(3) . . . . ?
C37 N3 C29 C28 176.33(18) . . . . ?
C36 N3 C29 C30 156.76(18) . . . . ?
C37 N3 C29 C30 -0.7(3) . . . . ?
C27 C28 C29 N3 -175.85(16) . . . . ?
C27 C28 C29 C30 1.3(2) . . . . ?
N3 C29 C30 C31 175.01(16) . . . . ?
C28 C29 C30 C31 -2.1(2) . . . . ?
C29 C30 C31 C26 1.6(2) . . . . ?
C27 C26 C31 C30 -0.1(2) . . . . ?
C23 C26 C31 C30 -175.68(15) . . . . ?
