#------------------------------------------------------------------------------
#$Date: 2021-05-07 00:56:04 +0300 (Fri, 07 May 2021) $
#$Revision: 264989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518690.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_4518690
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 H44 B F2 N3 O S'
_chemical_formula_weight         675.66
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 105.654(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.544(3)
_cell_length_b                   19.7923(15)
_cell_length_c                   10.9076(7)
_cell_measurement_reflns_used    1741
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.71
_cell_measurement_theta_min      3.81
_cell_volume                     7596.7(10)
_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      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36116
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.995
_diffrn_reflns_theta_min         4.027
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       rod
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7764
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0551
_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)+(0.0901P)²+7.0410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6014
_reflns_number_total             7764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tz1c00183_si_006.cif
_cod_data_source_block           platon_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518690
_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   0.925
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
B1 B 0.61268(6) 0.27642(11) 0.34767(19) 0.0253(4) Uani 1 1 d . . . . .
F1 F 0.59702(3) 0.23584(6) 0.24213(11) 0.0341(3) Uani 1 1 d . . . . .
F2 F 0.62828(4) 0.23582(6) 0.45264(11) 0.0363(3) Uani 1 1 d . . . . .
N1 N 0.58171(4) 0.32259(8) 0.37415(14) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.64336(4) 0.32317(8) 0.32041(14) 0.0225(3) Uani 1 1 d . . . . .
N3 N 0.77333(6) 0.84685(14) 0.7556(2) 0.0585(6) Uani 1 1 d . . . . .
C1 C 0.54867(5) 0.30175(11) 0.39645(18) 0.0291(4) Uani 1 1 d . . . . .
C2 C 0.52663(5) 0.35831(11) 0.40869(18) 0.0304(4) Uani 1 1 d . . . . .
C3 C 0.54695(5) 0.41572(10) 0.39381(17) 0.0271(4) Uani 1 1 d . . . . .
C4 C 0.58183(5) 0.39303(9) 0.37232(16) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.61279(5) 0.42799(9) 0.35079(16) 0.0224(4) Uani 1 1 d . . . . .
C6 C 0.64356(5) 0.39366(9) 0.32680(16) 0.0220(4) Uani 1 1 d . . . . .
C7 C 0.67795(5) 0.41701(10) 0.30212(17) 0.0266(4) Uani 1 1 d . . . . .
C8 C 0.69726(5) 0.35999(10) 0.27885(18) 0.0287(4) Uani 1 1 d . . . . .
C9 C 0.67542(5) 0.30292(10) 0.29184(17) 0.0261(4) Uani 1 1 d . . . . .
C10 C 0.61252(5) 0.50331(9) 0.35079(17) 0.0237(4) Uani 1 1 d . . . . .
C11 C 0.59700(5) 0.53856(10) 0.23813(17) 0.0270(4) Uani 1 1 d . . . . .
H11 H 0.587163 0.514194 0.161240 0.032 Uiso 1 1 calc R U . . .
C12 C 0.59568(5) 0.60843(10) 0.23632(17) 0.0268(4) Uani 1 1 d . . . . .
H12 H 0.584688 0.631244 0.158455 0.032 Uiso 1 1 calc R U . . .
C13 C 0.61032(5) 0.64609(9) 0.34780(17) 0.0231(4) Uani 1 1 d . . . . .
C14 C 0.62620(6) 0.61015(10) 0.46003(17) 0.0276(4) Uani 1 1 d . . . . .
H14 H 0.636497 0.634294 0.536892 0.033 Uiso 1 1 calc R U . . .
C15 C 0.62727(6) 0.54012(10) 0.46166(17) 0.0276(4) Uani 1 1 d . . . . .
H15 H 0.638181 0.517075 0.539324 0.033 Uiso 1 1 calc R U . . .
C16 C 0.60992(5) 0.72104(10) 0.34608(17) 0.0247(4) Uani 1 1 d . . . . .
C17 C 0.61059(6) 0.75800(10) 0.45595(18) 0.0293(4) Uani 1 1 d . . . . .
H17 H 0.609701 0.734783 0.531315 0.035 Uiso 1 1 calc R U . . .
C18 C 0.61252(6) 0.82778(10) 0.4567(2) 0.0335(4) Uani 1 1 d . . . . .
H18 H 0.613163 0.851686 0.532778 0.040 Uiso 1 1 calc R U . . .
C19 C 0.61355(6) 0.86353(10) 0.3479(2) 0.0328(4) Uani 1 1 d . . . . .
C20 C 0.61110(6) 0.82717(11) 0.2365(2) 0.0351(5) Uani 1 1 d . . . . .
H20 H 0.610348 0.850698 0.159907 0.042 Uiso 1 1 calc R U . . .
C21 C 0.60973(6) 0.75719(10) 0.23586(19) 0.0316(4) Uani 1 1 d . . . . .
H21 H 0.608654 0.733413 0.159309 0.038 Uiso 1 1 calc R U . . .
C22 C 0.61591(7) 0.93836(11) 0.3491(2) 0.0409(5) Uani 1 1 d D . . . .
C23 C 0.64246(7) 0.97433(11) 0.4327(3) 0.0431(5) Uani 1 1 d D . . . .
C24 C 0.5963(3) 1.0792(7) 0.367(2) 0.070(4) Uani 0.53(3) 1 d . U P A 1
H24A H 0.578878 1.066066 0.418676 0.084 Uiso 0.53(3) 1 calc R U P A 1
H24B H 0.592502 1.127722 0.345812 0.084 Uiso 0.53(3) 1 calc R U P A 1
C25 C 0.5884(4) 1.0370(8) 0.2464(18) 0.074(4) Uani 0.53(3) 1 d . U P A 1
H25A H 0.564355 1.052824 0.187166 0.088 Uiso 0.53(3) 1 calc R U P A 1
H25B H 0.608992 1.044774 0.204916 0.088 Uiso 0.53(3) 1 calc R U P A 1
O1 O 0.5856(3) 0.9690(6) 0.2656(13) 0.0395(19) Uani 0.53(3) 1 d . U P A 1
S1 S 0.64213(11) 1.06467(18) 0.4504(5) 0.0473(13) Uani 0.53(3) 1 d . U P A 1
C24' C 0.5939(4) 1.0761(7) 0.3122(19) 0.067(4) Uani 0.47(3) 1 d D U P A 2
H24C H 0.572178 1.069850 0.349236 0.081 Uiso 0.47(3) 1 calc R U P A 2
H24D H 0.593581 1.123771 0.284197 0.081 Uiso 0.47(3) 1 calc R U P A 2
C25' C 0.5883(4) 1.0317(5) 0.1992(19) 0.060(3) Uani 0.47(3) 1 d D U P A 2
H25C H 0.564710 1.044745 0.134523 0.072 Uiso 0.47(3) 1 calc R U P A 2
H25D H 0.609868 1.037457 0.161143 0.072 Uiso 0.47(3) 1 calc R U P A 2
O1' O 0.5859(4) 0.9620(8) 0.2347(12) 0.042(2) Uani 0.47(3) 1 d D U P A 2
S1' S 0.6383(3) 1.0606(3) 0.4370(10) 0.095(3) Uani 0.47(3) 1 d D U P A 2
C26 C 0.67684(7) 0.94324(11) 0.5176(2) 0.0386(5) Uani 1 1 d . . . . .
C27 C 0.69914(6) 0.89912(12) 0.4695(2) 0.0379(5) Uani 1 1 d . . . . .
H27 H 0.692271 0.889814 0.380755 0.045 Uiso 1 1 calc R U . . .
C28 C 0.73098(6) 0.86844(12) 0.5470(2) 0.0387(5) Uani 1 1 d . . . . .
H28 H 0.745395 0.838449 0.510367 0.046 Uiso 1 1 calc R U . . .
C29 C 0.74253(7) 0.88056(13) 0.6785(2) 0.0432(6) Uani 1 1 d . . . . .
C30 C 0.72102(8) 0.92653(13) 0.7268(2) 0.0482(6) Uani 1 1 d . . . . .
H30 H 0.728348 0.936982 0.815027 0.058 Uiso 1 1 calc R U . . .
C31 C 0.68946(8) 0.95695(12) 0.6490(2) 0.0471(6) Uani 1 1 d . . . . .
H31 H 0.675653 0.988341 0.685078 0.057 Uiso 1 1 calc R U . . .
C32 C 0.53912(7) 0.22906(12) 0.4045(2) 0.0399(5) Uani 1 1 d . . . . .
H32A H 0.541353 0.205577 0.327728 0.060 Uiso 1 1 calc R U . . .
H32B H 0.513028 0.224940 0.411400 0.060 Uiso 1 1 calc R U . . .
H32C H 0.556695 0.208811 0.479590 0.060 Uiso 1 1 calc R U . . .
C33 C 0.48850(6) 0.35412(13) 0.4364(2) 0.0382(5) Uani 1 1 d . . . . .
H33A H 0.473829 0.316372 0.387026 0.046 Uiso 1 1 calc R U . . .
H33B H 0.474274 0.396414 0.408025 0.046 Uiso 1 1 calc R U . . .
C34 C 0.49184(6) 0.34326(13) 0.5777(2) 0.0418(5) Uani 1 1 d . . . . .
H34A H 0.504909 0.300430 0.605442 0.063 Uiso 1 1 calc R U . . .
H34B H 0.466390 0.341918 0.591042 0.063 Uiso 1 1 calc R U . . .
H34C H 0.506369 0.380464 0.627100 0.063 Uiso 1 1 calc R U . . .
C35 C 0.53370(6) 0.48698(11) 0.39687(19) 0.0339(5) Uani 1 1 d . . . . .
H35A H 0.507135 0.487134 0.399785 0.051 Uiso 1 1 calc R U . . .
H35B H 0.535832 0.510744 0.320275 0.051 Uiso 1 1 calc R U . . .
H35C H 0.549462 0.509786 0.472559 0.051 Uiso 1 1 calc R U . . .
C36 C 0.69250(6) 0.48787(11) 0.3063(2) 0.0370(5) Uani 1 1 d . . . . .
H36A H 0.699562 0.504043 0.394462 0.056 Uiso 1 1 calc R U . . .
H36B H 0.672626 0.517054 0.254277 0.056 Uiso 1 1 calc R U . . .
H36C H 0.714827 0.488919 0.272807 0.056 Uiso 1 1 calc R U . . .
C37 C 0.73451(6) 0.35691(13) 0.2454(2) 0.0412(5) Uani 1 1 d . . . . .
H37A H 0.737054 0.397841 0.196210 0.049 Uiso 1 1 calc R U . . .
H37B H 0.734286 0.317252 0.189912 0.049 Uiso 1 1 calc R U . . .
C38 C 0.76893(7) 0.35197(18) 0.3606(3) 0.0618(8) Uani 1 1 d . . . . .
H38A H 0.769868 0.391748 0.414857 0.093 Uiso 1 1 calc R U . . .
H38B H 0.792128 0.349904 0.332006 0.093 Uiso 1 1 calc R U . . .
H38C H 0.766947 0.311077 0.409056 0.093 Uiso 1 1 calc R U . . .
C39 C 0.68463(6) 0.23064(11) 0.2778(2) 0.0358(5) Uani 1 1 d . . . . .
H39A H 0.673843 0.202935 0.333837 0.054 Uiso 1 1 calc R U . . .
H39B H 0.712283 0.224786 0.300950 0.054 Uiso 1 1 calc R U . . .
H39C H 0.673846 0.216550 0.189218 0.054 Uiso 1 1 calc R U . . .
C40 C 0.79719(8) 0.80627(19) 0.7006(3) 0.0672(9) Uani 1 1 d . . . . .
H40A H 0.782006 0.770431 0.648827 0.101 Uiso 1 1 calc R U . . .
H40B H 0.817421 0.786002 0.768446 0.101 Uiso 1 1 calc R U . . .
H40C H 0.808478 0.834588 0.646691 0.101 Uiso 1 1 calc R U . . .
C41 C 0.78726(10) 0.8651(2) 0.8884(3) 0.0790(11) Uani 1 1 d . . . . .
H41A H 0.766589 0.861411 0.929548 0.119 Uiso 1 1 calc R U . . .
H41B H 0.796671 0.911707 0.895272 0.119 Uiso 1 1 calc R U . . .
H41C H 0.807974 0.834603 0.930427 0.119 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
F2 B1 F1 109.47(16) . . ?
F2 B1 N1 110.32(15) . . ?
F1 B1 N1 109.76(16) . . ?
F2 B1 N2 110.35(16) . . ?
F1 B1 N2 110.12(15) . . ?
N1 B1 N2 106.80(15) . . ?
C1 N1 C4 108.22(15) . . ?
C1 N1 B1 125.91(16) . . ?
C4 N1 B1 125.78(15) . . ?
C9 N2 C6 108.32(15) . . ?
C9 N2 B1 125.92(16) . . ?
C6 N2 B1 125.71(15) . . ?
C29 N3 C40 120.3(2) . . ?
C29 N3 C41 119.9(3) . . ?
C40 N3 C41 118.1(3) . . ?
N1 C1 C2 109.55(17) . . ?
N1 C1 C32 122.53(18) . . ?
C2 C1 C32 127.92(18) . . ?
C3 C2 C1 107.58(17) . . ?
C3 C2 C33 128.36(19) . . ?
C1 C2 C33 124.04(19) . . ?
C2 C3 C4 106.88(17) . . ?
C2 C3 C35 125.61(18) . . ?
C4 C3 C35 127.49(18) . . ?
N1 C4 C5 120.19(16) . . ?
N1 C4 C3 107.77(16) . . ?
C5 C4 C3 132.04(18) . . ?
C6 C5 C4 121.26(17) . . ?
C6 C5 C10 119.46(16) . . ?
C4 C5 C10 119.27(16) . . ?
N2 C6 C5 120.07(16) . . ?
N2 C6 C7 107.84(15) . . ?
C5 C6 C7 132.07(17) . . ?
C8 C7 C6 106.68(17) . . ?
C8 C7 C36 124.94(18) . . ?
C6 C7 C36 128.30(18) . . ?
C7 C8 C9 107.61(17) . . ?
C7 C8 C37 127.96(19) . . ?
C9 C8 C37 124.44(19) . . ?
N2 C9 C8 109.54(17) . . ?
N2 C9 C39 122.91(18) . . ?
C8 C9 C39 127.54(17) . . ?
C15 C10 C11 118.34(17) . . ?
C15 C10 C5 121.54(16) . . ?
C11 C10 C5 120.11(16) . . ?
C12 C11 C10 121.15(17) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.99(17) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 117.33(17) . . ?
C14 C13 C16 121.31(16) . . ?
C12 C13 C16 121.34(16) . . ?
C15 C14 C13 121.53(17) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C10 120.65(17) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C21 C16 C17 117.66(18) . . ?
C21 C16 C13 121.36(17) . . ?
C17 C16 C13 120.96(17) . . ?
C18 C17 C16 121.10(18) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 121.08(19) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 118.11(19) . . ?
C18 C19 C22 121.1(2) . . ?
C20 C19 C22 120.81(19) . . ?
C21 C20 C19 120.89(19) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 121.05(19) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 O1 121.5(5) . . ?
C23 C22 C19 124.4(2) . . ?
O1 C22 C19 113.7(5) . . ?
C23 C22 O1' 129.3(6) . . ?
C19 C22 O1' 106.1(6) . . ?
C22 C23 C26 122.7(2) . . ?
C22 C23 S1' 119.6(4) . . ?
C26 C23 S1' 117.6(4) . . ?
C22 C23 S1 125.1(2) . . ?
C26 C23 S1 112.0(2) . . ?
C25 C24 S1 107.5(9) . . ?
C25 C24 H24A 110.2 . . ?
S1 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
S1 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
O1 C25 C24 114.3(10) . . ?
O1 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
O1 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 O1 C22 117.1(10) . . ?
C24 S1 C23 98.3(5) . . ?
C25' C24' S1' 114.2(11) . . ?
C25' C24' H24C 108.7 . . ?
S1' C24' H24C 108.7 . . ?
C25' C24' H24D 108.7 . . ?
S1' C24' H24D 108.7 . . ?
H24C C24' H24D 107.6 . . ?
O1' C25' C24' 110.4(10) . . ?
O1' C25' H25C 109.6 . . ?
C24' C25' H25C 109.6 . . ?
O1' C25' H25D 109.6 . . ?
C24' C25' H25D 109.6 . . ?
H25C C25' H25D 108.1 . . ?
C25' O1' C22 116.0(11) . . ?
C23 S1' C24' 102.3(6) . . ?
C27 C26 C31 116.2(2) . . ?
C27 C26 C23 120.7(2) . . ?
C31 C26 C23 123.2(2) . . ?
C28 C27 C26 121.9(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 121.5(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
N3 C29 C30 122.3(2) . . ?
N3 C29 C28 120.7(2) . . ?
C30 C29 C28 116.9(2) . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C26 122.3(2) . . ?
C30 C31 H31 118.9 . . ?
C26 C31 H31 118.9 . . ?
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 . . ?
C2 C33 C34 112.58(17) . . ?
C2 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C2 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 C35 H35A 109.5 . . ?
C3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C7 C36 H36A 109.5 . . ?
C7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C8 C37 C38 113.79(19) . . ?
C8 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C8 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C9 C39 H39A 109.5 . . ?
C9 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C9 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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
B1 F2 1.389(2) . ?
B1 F1 1.394(2) . ?
B1 N1 1.541(3) . ?
B1 N2 1.543(3) . ?
N1 C1 1.358(2) . ?
N1 C4 1.394(2) . ?
N2 C9 1.352(2) . ?
N2 C6 1.397(2) . ?
N3 C29 1.381(3) . ?
N3 C40 1.432(4) . ?
N3 C41 1.445(4) . ?
C1 C2 1.406(3) . ?
C1 C32 1.489(3) . ?
C2 C3 1.390(3) . ?
C2 C33 1.506(3) . ?
C3 C4 1.429(2) . ?
C3 C35 1.494(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.398(2) . ?
C5 C10 1.491(3) . ?
C6 C7 1.431(3) . ?
C7 C8 1.390(3) . ?
C7 C36 1.496(3) . ?
C8 C9 1.412(3) . ?
C8 C37 1.502(3) . ?
C9 C39 1.487(3) . ?
C10 C15 1.390(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(3) . ?
C13 C16 1.484(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.397(3) . ?
C16 C17 1.399(3) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C22 1.484(3) . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.343(3) . ?
C22 O1 1.372(11) . ?
C22 O1' 1.496(12) . ?
C23 C26 1.479(4) . ?
C23 S1' 1.716(6) . ?
C23 S1 1.799(4) . ?
C24 C25 1.521(17) . ?
C24 S1 1.700(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O1 1.370(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C24' C25' 1.482(14) . ?
C24' S1' 1.842(13) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' O1' 1.443(18) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26 C27 1.390(3) . ?
C26 C31 1.408(3) . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(4) . ?
C30 C31 1.373(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.527(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
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 C38 1.522(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
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
F2 B1 N1 C1 -63.4(2) . . . . ?
F1 B1 N1 C1 57.3(2) . . . . ?
N2 B1 N1 C1 176.65(16) . . . . ?
F2 B1 N1 C4 120.40(19) . . . . ?
F1 B1 N1 C4 -118.89(18) . . . . ?
N2 B1 N1 C4 0.5(2) . . . . ?
F2 B1 N2 C9 60.5(2) . . . . ?
F1 B1 N2 C9 -60.5(2) . . . . ?
N1 B1 N2 C9 -179.58(16) . . . . ?
F2 B1 N2 C6 -116.37(18) . . . . ?
F1 B1 N2 C6 122.67(18) . . . . ?
N1 B1 N2 C6 3.6(2) . . . . ?
C4 N1 C1 C2 0.4(2) . . . . ?
B1 N1 C1 C2 -176.37(17) . . . . ?
C4 N1 C1 C32 179.97(18) . . . . ?
B1 N1 C1 C32 3.2(3) . . . . ?
N1 C1 C2 C3 -0.2(2) . . . . ?
C32 C1 C2 C3 -179.8(2) . . . . ?
N1 C1 C2 C33 -178.76(17) . . . . ?
C32 C1 C2 C33 1.7(3) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C33 C2 C3 C4 178.43(18) . . . . ?
C1 C2 C3 C35 178.58(18) . . . . ?
C33 C2 C3 C35 -3.0(3) . . . . ?
C1 N1 C4 C5 -179.88(16) . . . . ?
B1 N1 C4 C5 -3.1(3) . . . . ?
C1 N1 C4 C3 -0.4(2) . . . . ?
B1 N1 C4 C3 176.36(16) . . . . ?
C2 C3 C4 N1 0.3(2) . . . . ?
C35 C3 C4 N1 -178.31(17) . . . . ?
C2 C3 C4 C5 179.66(19) . . . . ?
C35 C3 C4 C5 1.1(3) . . . . ?
N1 C4 C5 C6 2.0(3) . . . . ?
C3 C4 C5 C6 -177.33(18) . . . . ?
N1 C4 C5 C10 -179.27(15) . . . . ?
C3 C4 C5 C10 1.4(3) . . . . ?
C9 N2 C6 C5 177.81(16) . . . . ?
B1 N2 C6 C5 -4.9(3) . . . . ?
C9 N2 C6 C7 -0.71(19) . . . . ?
B1 N2 C6 C7 176.62(16) . . . . ?
C4 C5 C6 N2 1.8(3) . . . . ?
C10 C5 C6 N2 -176.90(15) . . . . ?
C4 C5 C6 C7 179.90(18) . . . . ?
C10 C5 C6 C7 1.2(3) . . . . ?
N2 C6 C7 C8 1.2(2) . . . . ?
C5 C6 C7 C8 -177.08(19) . . . . ?
N2 C6 C7 C36 -175.79(18) . . . . ?
C5 C6 C7 C36 5.9(3) . . . . ?
C6 C7 C8 C9 -1.2(2) . . . . ?
C36 C7 C8 C9 175.90(18) . . . . ?
C6 C7 C8 C37 178.65(19) . . . . ?
C36 C7 C8 C37 -4.2(3) . . . . ?
C6 N2 C9 C8 -0.1(2) . . . . ?
B1 N2 C9 C8 -177.38(16) . . . . ?
C6 N2 C9 C39 179.86(17) . . . . ?
B1 N2 C9 C39 2.5(3) . . . . ?
C7 C8 C9 N2 0.8(2) . . . . ?
C37 C8 C9 N2 -179.06(18) . . . . ?
C7 C8 C9 C39 -179.09(19) . . . . ?
C37 C8 C9 C39 1.0(3) . . . . ?
C6 C5 C10 C15 -91.4(2) . . . . ?
C4 C5 C10 C15 89.9(2) . . . . ?
C6 C5 C10 C11 89.1(2) . . . . ?
C4 C5 C10 C11 -89.6(2) . . . . ?
C15 C10 C11 C12 -1.0(3) . . . . ?
C5 C10 C11 C12 178.57(17) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C13 C16 178.40(17) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C16 C13 C14 C15 -178.82(18) . . . . ?
C13 C14 C15 C10 0.1(3) . . . . ?
C11 C10 C15 C14 0.6(3) . . . . ?
C5 C10 C15 C14 -178.98(18) . . . . ?
C14 C13 C16 C21 152.48(19) . . . . ?
C12 C13 C16 C21 -25.9(3) . . . . ?
C14 C13 C16 C17 -26.0(3) . . . . ?
C12 C13 C16 C17 155.62(19) . . . . ?
C21 C16 C17 C18 -2.5(3) . . . . ?
C13 C16 C17 C18 176.06(18) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C20 2.4(3) . . . . ?
C17 C18 C19 C22 -179.5(2) . . . . ?
C18 C19 C20 C21 -3.4(3) . . . . ?
C22 C19 C20 C21 178.6(2) . . . . ?
C19 C20 C21 C16 1.4(3) . . . . ?
C17 C16 C21 C20 1.5(3) . . . . ?
C13 C16 C21 C20 -177.04(18) . . . . ?
C18 C19 C22 C23 53.5(3) . . . . ?
C20 C19 C22 C23 -128.5(3) . . . . ?
C18 C19 C22 O1 -119.1(7) . . . . ?
C20 C19 C22 O1 58.9(7) . . . . ?
C18 C19 C22 O1' -131.5(6) . . . . ?
C20 C19 C22 O1' 46.5(6) . . . . ?
O1 C22 C23 C26 -175.7(7) . . . . ?
C19 C22 C23 C26 12.3(4) . . . . ?
O1' C22 C23 C26 -161.5(7) . . . . ?
C19 C22 C23 S1' -171.4(3) . . . . ?
O1' C22 C23 S1' 14.8(8) . . . . ?
O1 C22 C23 S1 1.2(8) . . . . ?
C19 C22 C23 S1 -170.8(2) . . . . ?
S1 C24 C25 O1 72.1(14) . . . . ?
C24 C25 O1 C22 -56.3(14) . . . . ?
C23 C22 O1 C25 17.1(12) . . . . ?
C19 C22 O1 C25 -170.1(8) . . . . ?
C25 C24 S1 C23 -44.2(10) . . . . ?
C22 C23 S1 C24 14.5(8) . . . . ?
C26 C23 S1 C24 -168.4(7) . . . . ?
S1' C24' C25' O1' 62.4(16) . . . . ?
C24' C25' O1' C22 -47.8(16) . . . . ?
C23 C22 O1' C25' 8.4(13) . . . . ?
C19 C22 O1' C25' -166.3(8) . . . . ?
C22 C23 S1' C24' 0.3(8) . . . . ?
C26 C23 S1' C24' 176.7(7) . . . . ?
C25' C24' S1' C23 -37.5(12) . . . . ?
C22 C23 C26 C27 48.9(3) . . . . ?
S1' C23 C26 C27 -127.5(3) . . . . ?
S1 C23 C26 C27 -128.4(2) . . . . ?
C22 C23 C26 C31 -132.5(3) . . . . ?
S1' C23 C26 C31 51.1(4) . . . . ?
S1 C23 C26 C31 50.2(3) . . . . ?
C31 C26 C27 C28 2.5(3) . . . . ?
C23 C26 C27 C28 -178.8(2) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C40 N3 C29 C30 -172.7(2) . . . . ?
C41 N3 C29 C30 -8.1(4) . . . . ?
C40 N3 C29 C28 8.9(4) . . . . ?
C41 N3 C29 C28 173.5(2) . . . . ?
C27 C28 C29 N3 176.7(2) . . . . ?
C27 C28 C29 C30 -1.9(3) . . . . ?
N3 C29 C30 C31 -176.8(2) . . . . ?
C28 C29 C30 C31 1.7(3) . . . . ?
C29 C30 C31 C26 0.6(3) . . . . ?
C27 C26 C31 C30 -2.7(3) . . . . ?
C23 C26 C31 C30 178.6(2) . . . . ?
C3 C2 C33 C34 -97.5(3) . . . . ?
C1 C2 C33 C34 80.7(3) . . . . ?
C7 C8 C37 C38 90.0(3) . . . . ?
C9 C8 C37 C38 -90.1(3) . . . . ?
