# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_G63_a
_database_code_depnum_ccdc_archive 'CCDC 2049235'
loop_
_audit_author_name
_audit_author_address
'Songyi Lee'
;Pukyong National University
South Korea
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        BDP-OH
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H22 B F2 N3 O2'
_chemical_formula_weight         529.33

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 0.0014 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0174 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   11.263(2)
_cell_length_b                   12.253(3)
_cell_length_c                   36.822(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5081.6(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    225(2)
_cell_measurement_reflns_used    94543
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      225(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53296
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         33.432
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             16873
_reflns_number_gt                10841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_max     0.802
_reflns_Friedel_fraction_full    0.954

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3926 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16873
_refine_ls_number_parameters     785
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
F1 F 0.84094(17) 0.72728(15) 0.56121(4) 0.0442(4) Uani 1 1 d . . . . .
F2 F 0.71835(15) 0.71089(15) 0.60990(5) 0.0440(4) Uani 1 1 d . . . . .
F3 F 0.51003(16) 0.70111(13) 0.38308(5) 0.0402(4) Uani 1 1 d . . . . .
F4 F 0.40608(17) 0.75458(16) 0.43285(4) 0.0450(4) Uani 1 1 d . . . . .
O1 O 0.7439(2) 0.2793(2) 0.50307(8) 0.0628(7) Uani 1 1 d . . . . .
H2V H 0.672889 0.293827 0.499451 0.094 Uiso 1 1 calc R U . . .
O2 O 0.4389(2) 1.0804(2) 0.51181(6) 0.0467(6) Uani 1 1 d . . . . .
H3V H 0.405(4) 1.029(4) 0.4997(13) 0.070 Uiso 1 1 d . U . . .
O3 O 0.5030(2) 0.2954(2) 0.49834(7) 0.0546(6) Uani 1 1 d . . . . .
H1V H 0.464(5) 0.238(4) 0.5045(13) 0.082 Uiso 1 1 d . U . . .
O4 O 0.8011(2) 1.0726(2) 0.47592(6) 0.0478(6) Uani 1 1 d . . . . .
H4V H 0.799(4) 1.140(4) 0.4789(12) 0.072 Uiso 1 1 d . U . . .
N1 N 0.9251(2) 0.6575(2) 0.61615(6) 0.0361(5) Uani 1 1 d . . . . .
N2 N 1.0197(2) 0.7961(2) 0.65205(6) 0.0365(5) Uani 1 1 d . . . . .
N3 N 0.8652(2) 0.8542(2) 0.61124(6) 0.0353(5) Uani 1 1 d . . . . .
N4 N 0.2997(2) 0.6641(2) 0.38449(6) 0.0356(5) Uani 1 1 d . . . . .
N5 N 0.3771(2) 0.85500(19) 0.37722(6) 0.0316(5) Uani 1 1 d . . . . .
N6 N 0.2083(2) 0.79009(19) 0.34348(6) 0.0340(5) Uani 1 1 d . . . . .
C1 C 1.2539(3) 0.5164(3) 0.68182(8) 0.0532(9) Uani 1 1 d . . . . .
H1 H 1.245816 0.458416 0.665279 0.064 Uiso 1 1 calc R U . . .
C2 C 1.3451(3) 0.5145(4) 0.70659(9) 0.0631(11) Uani 1 1 d . . . . .
H2 H 1.398183 0.455247 0.706881 0.076 Uiso 1 1 calc R U . . .
C3 C 1.3594(3) 0.5988(4) 0.73102(10) 0.0631(11) Uani 1 1 d . . . . .
H3 H 1.422865 0.598398 0.747611 0.076 Uiso 1 1 calc R U . . .
C4 C 1.2791(4) 0.6836(3) 0.73067(11) 0.0694(12) Uani 1 1 d . . . . .
H4 H 1.287577 0.740888 0.747429 0.083 Uiso 1 1 calc R U . . .
C5 C 1.1860(4) 0.6859(3) 0.70611(10) 0.0590(10) Uani 1 1 d . . . . .
H5 H 1.131400 0.743890 0.706513 0.071 Uiso 1 1 calc R U . . .
C6 C 1.1735(3) 0.6020(3) 0.68072(8) 0.0402(6) Uani 1 1 d . . . . .
C7 C 1.0054(3) 0.6925(2) 0.64232(7) 0.0367(6) Uani 1 1 d . . . . .
C8 C 1.0773(3) 0.6021(2) 0.65367(7) 0.0381(6) Uani 1 1 d . . . . .
C9 C 1.0397(3) 0.5151(3) 0.63292(8) 0.0425(7) Uani 1 1 d . . . . .
H9 H 1.070844 0.444057 0.633976 0.051 Uiso 1 1 calc R U . . .
C10 C 0.9475(3) 0.5493(3) 0.60996(8) 0.0391(6) Uani 1 1 d . . . . .
C11 C 0.8889(3) 0.4800(3) 0.58293(9) 0.0419(7) Uani 1 1 d . . . . .
C12 C 0.9529(4) 0.3971(4) 0.56680(16) 0.0920(19) Uani 1 1 d . . . . .
H12 H 1.031579 0.384640 0.574211 0.110 Uiso 1 1 calc R U . . .
C13 C 0.9042(4) 0.3317(4) 0.54001(18) 0.106(2) Uani 1 1 d . . . . .
H13 H 0.950404 0.277246 0.528906 0.127 Uiso 1 1 calc R U . . .
C14 C 0.7881(3) 0.3468(3) 0.52969(10) 0.0518(8) Uani 1 1 d . . . . .
C15 C 0.7212(3) 0.4237(3) 0.54636(9) 0.0479(8) Uani 1 1 d . . . . .
H15 H 0.640528 0.431432 0.540290 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7717(3) 0.4911(3) 0.57241(9) 0.0465(7) Uani 1 1 d . . . . .
H16 H 0.724934 0.545846 0.583193 0.056 Uiso 1 1 calc R U . . .
C17 C 0.9556(3) 0.8730(3) 0.63647(7) 0.0360(6) Uani 1 1 d . . . . .
C18 C 0.9693(3) 0.9893(3) 0.64183(7) 0.0372(6) Uani 1 1 d . . . . .
C19 C 0.8866(3) 1.0363(3) 0.61956(8) 0.0396(6) Uani 1 1 d . . . . .
H19 H 0.875234 1.111771 0.616660 0.048 Uiso 1 1 calc R U . . .
C20 C 0.8201(3) 0.9537(2) 0.60144(7) 0.0359(6) Uani 1 1 d . . . . .
C21 C 1.0536(3) 1.0464(3) 0.66581(7) 0.0386(6) Uani 1 1 d . . . . .
C22 C 1.1564(3) 0.9979(3) 0.67820(8) 0.0462(7) Uani 1 1 d . . . . .
H22 H 1.173106 0.925071 0.672029 0.055 Uiso 1 1 calc R U . . .
C23 C 1.2357(3) 1.0564(3) 0.69986(9) 0.0545(9) Uani 1 1 d . . . . .
H23 H 1.305342 1.022456 0.708227 0.065 Uiso 1 1 calc R U . . .
C24 C 1.2130(4) 1.1623(4) 0.70902(10) 0.0580(10) Uani 1 1 d . . . . .
H24 H 1.267039 1.201172 0.723577 0.070 Uiso 1 1 calc R U . . .
C25 C 1.1107(4) 1.2122(3) 0.69685(10) 0.0609(10) Uani 1 1 d . . . . .
H25 H 1.095006 1.285328 0.702959 0.073 Uiso 1 1 calc R U . . .
C26 C 1.0311(3) 1.1545(3) 0.67563(9) 0.0512(8) Uani 1 1 d . . . . .
H26 H 0.960930 1.188555 0.667718 0.061 Uiso 1 1 calc R U . . .
C27 C 0.7208(3) 0.9783(2) 0.57733(7) 0.0373(6) Uani 1 1 d . . . . .
C28 C 0.6783(3) 1.0855(2) 0.57711(8) 0.0418(7) Uani 1 1 d . . . . .
H28 H 0.715281 1.137200 0.592228 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5852(3) 1.1186(3) 0.55582(8) 0.0430(7) Uani 1 1 d . . . . .
H29 H 0.558795 1.191342 0.556716 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5300(3) 1.0441(3) 0.53291(7) 0.0387(6) Uani 1 1 d . . . . .
C31 C 0.5701(3) 0.9376(3) 0.53221(9) 0.0491(8) Uani 1 1 d . . . . .
H31 H 0.533665 0.886629 0.516738 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6634(3) 0.9055(3) 0.55410(10) 0.0519(8) Uani 1 1 d . . . . .
H32 H 0.688935 0.832475 0.553311 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6064(3) 0.9063(3) 0.42008(9) 0.0444(7) Uani 1 1 d . . . . .
H33 H 0.597999 0.832121 0.414159 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6967(3) 0.9383(3) 0.44339(10) 0.0460(7) Uani 1 1 d . . . . .
H34 H 0.747572 0.885296 0.453310 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7128(3) 1.0465(2) 0.45221(7) 0.0361(6) Uani 1 1 d . . . . .
C36 C 0.6399(3) 1.1242(3) 0.43630(8) 0.0434(7) Uani 1 1 d . . . . .
H36 H 0.652171 1.198788 0.441004 0.052 Uiso 1 1 calc R U . . .
C37 C 0.5492(3) 1.0916(3) 0.41349(8) 0.0433(7) Uani 1 1 d . . . . .
H37 H 0.499863 1.145059 0.403128 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5282(3) 0.9822(2) 0.40530(7) 0.0332(6) Uani 1 1 d . . . . .
C39 C 0.4285(3) 0.9556(2) 0.38153(7) 0.0333(5) Uani 1 1 d . . . . .
C40 C 0.3674(3) 1.0321(2) 0.35936(7) 0.0361(6) Uani 1 1 d . . . . .
H40 H 0.385268 1.106883 0.357501 0.043 Uiso 1 1 calc R U . . .
C41 C 0.2780(3) 0.9791(2) 0.34106(7) 0.0347(6) Uani 1 1 d . . . . .
C42 C 0.2843(2) 0.8672(2) 0.35240(7) 0.0319(5) Uani 1 1 d . . . . .
C43 C 0.1861(3) 1.0247(2) 0.31674(7) 0.0355(6) Uani 1 1 d . . . . .
C44 C 0.1476(3) 1.1321(3) 0.32146(8) 0.0448(7) Uani 1 1 d . . . . .
H44 H 0.183256 1.176288 0.339229 0.054 Uiso 1 1 calc R U . . .
C45 C 0.0574(4) 1.1737(3) 0.30021(10) 0.0549(9) Uani 1 1 d . . . . .
H45 H 0.032750 1.246297 0.303500 0.066 Uiso 1 1 calc R U . . .
C46 C 0.0030(3) 1.1099(3) 0.27419(9) 0.0550(9) Uani 1 1 d . . . . .
H46 H -0.059250 1.138627 0.260133 0.066 Uiso 1 1 calc R U . . .
C47 C 0.0403(3) 1.0042(3) 0.26890(8) 0.0486(8) Uani 1 1 d . . . . .
H47 H 0.004005 0.960563 0.251086 0.058 Uiso 1 1 calc R U . . .
C48 C 0.1316(3) 0.9623(3) 0.28995(8) 0.0422(7) Uani 1 1 d . . . . .
H48 H 0.157204 0.890256 0.286031 0.051 Uiso 1 1 calc R U . . .
C55 C 0.2755(3) 0.5594(3) 0.39467(9) 0.0436(7) Uani 1 1 d . . . . .
C56 C 0.1765(3) 0.5225(3) 0.37492(10) 0.0558(9) Uani 1 1 d . . . . .
H56 H 0.143781 0.452063 0.376493 0.067 Uiso 1 1 calc R U . . .
C57 C 0.1349(3) 0.6045(3) 0.35303(8) 0.0415(7) Uani 1 1 d . . . . .
C58 C 0.2147(3) 0.6935(2) 0.35886(7) 0.0351(6) Uani 1 1 d . . . . .
C59 C 0.0309(3) 0.6015(3) 0.32914(7) 0.0413(7) Uani 1 1 d . . . . .
C60 C -0.0224(3) 0.6959(3) 0.31600(9) 0.0459(7) Uani 1 1 d . . . . .
H60 H 0.009136 0.764544 0.322106 0.055 Uiso 1 1 calc R U . . .
C61 C -0.1221(3) 0.6892(3) 0.29386(10) 0.0541(8) Uani 1 1 d . . . . .
H61 H -0.157677 0.753413 0.285093 0.065 Uiso 1 1 calc R U . . .
C62 C -0.1688(4) 0.5902(4) 0.28474(10) 0.0604(10) Uani 1 1 d . . . . .
H62 H -0.235862 0.586294 0.269580 0.072 Uiso 1 1 calc R U . . .
C63 C -0.1174(4) 0.4954(4) 0.29784(10) 0.0680(12) Uani 1 1 d . . . . .
H63 H -0.149992 0.427151 0.291737 0.082 Uiso 1 1 calc R U . . .
C64 C -0.0185(4) 0.5009(3) 0.31984(10) 0.0572(9) Uani 1 1 d . . . . .
H64 H 0.016007 0.436246 0.328651 0.069 Uiso 1 1 calc R U . . .
B1 B 0.8328(3) 0.7361(3) 0.59832(9) 0.0352(6) Uani 1 1 d . . . . .
B2 B 0.4024(3) 0.7425(3) 0.39585(8) 0.0321(6) Uani 1 1 d . . . . .
C49 C 0.3260(5) 0.3505(5) 0.46899(16) 0.0575(17) Uani 0.660(6) 1 d . . P A 1
H49 H 0.280818 0.300080 0.482403 0.069 Uiso 0.660(6) 1 calc R U P A 1
C50 C 0.4471(13) 0.3630(14) 0.4754(4) 0.037(2) Uani 0.660(6) 1 d . . P A 1
C51 C 0.5121(5) 0.4399(4) 0.45752(16) 0.0484(14) Uani 0.660(6) 1 d . . P A 1
H51 H 0.593527 0.448099 0.462446 0.058 Uiso 0.660(6) 1 calc R U P A 1
C52 C 0.4572(5) 0.5058(5) 0.43206(16) 0.0489(14) Uani 0.660(6) 1 d . . P A 1
H52 H 0.502028 0.563736 0.422466 0.059 Uiso 0.660(6) 1 calc R U P A 1
C53 C 0.3431(13) 0.4943(14) 0.4196(4) 0.039(2) Uani 0.660(6) 1 d . . P A 1
C54 C 0.2742(6) 0.4138(5) 0.44250(19) 0.065(2) Uani 0.660(6) 1 d . . P A 1
H54 H 0.192118 0.406690 0.438473 0.078 Uiso 0.660(6) 1 calc R U P A 1
C1A C 0.3876(10) 0.3128(8) 0.4397(3) 0.048(3) Uani 0.340(6) 1 d . . P A 2
H1A H 0.385338 0.236883 0.436100 0.057 Uiso 0.340(6) 1 calc R U P A 2
C2A C 0.3355(9) 0.3811(7) 0.4147(3) 0.042(2) Uani 0.340(6) 1 d . . P A 2
H2A H 0.307340 0.356680 0.392108 0.050 Uiso 0.340(6) 1 calc R U P A 2
C3A C 0.328(2) 0.495(3) 0.4263(7) 0.035(5) Uani 0.340(6) 1 d . U P A 2
C4A C 0.3946(11) 0.5342(8) 0.4495(3) 0.048(3) Uani 0.340(6) 1 d . . P A 2
H4A H 0.408910 0.609711 0.450271 0.058 Uiso 0.340(6) 1 calc R U P A 2
C5A C 0.4484(11) 0.4637(8) 0.4746(3) 0.047(3) Uani 0.340(6) 1 d . . P A 2
H5A H 0.488782 0.490956 0.494960 0.057 Uiso 0.340(6) 1 calc R U P A 2
C6A C 0.440(3) 0.353(3) 0.4683(7) 0.044(6) Uani 0.340(6) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
F1 B1 1.374(4) . ?
F2 B1 1.392(4) . ?
F3 B2 1.396(4) . ?
F4 B2 1.371(3) . ?
O1 C14 1.376(4) . ?
O1 H2V 0.8300 . ?
O2 C30 1.362(4) . ?
O2 H3V 0.86(4) . ?
O3 C50 1.339(15) . ?
O3 C6A 1.49(3) . ?
O3 H1V 0.86(5) . ?
O4 C35 1.362(3) . ?
O4 H4V 0.84(5) . ?
N1 C10 1.368(4) . ?
N1 C7 1.390(4) . ?
N1 B1 1.562(4) . ?
N2 C17 1.319(4) . ?
N2 C7 1.328(4) . ?
N3 C20 1.369(4) . ?
N3 C17 1.398(4) . ?
N3 B1 1.566(4) . ?
N4 C55 1.364(4) . ?
N4 C58 1.391(4) . ?
N4 B2 1.560(4) . ?
N5 C39 1.372(4) . ?
N5 C42 1.396(3) . ?
N5 B2 1.566(4) . ?
N6 C58 1.314(4) . ?
N6 C42 1.317(4) . ?
C1 C2 1.374(5) . ?
C1 C6 1.387(5) . ?
C1 H1 0.9400 . ?
C2 C3 1.379(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.396(5) . ?
C5 H5 0.9400 . ?
C6 C8 1.472(4) . ?
C7 C8 1.435(4) . ?
C8 C9 1.378(4) . ?
C9 C10 1.403(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.466(4) . ?
C11 C12 1.380(5) . ?
C11 C16 1.383(4) . ?
C12 C13 1.384(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.375(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.354(5) . ?
C15 C16 1.388(4) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 C18 1.446(4) . ?
C18 C19 1.368(4) . ?
C18 C21 1.474(4) . ?
C19 C20 1.424(4) . ?
C19 H19 0.9400 . ?
C20 C27 1.460(4) . ?
C21 C22 1.379(5) . ?
C21 C26 1.396(5) . ?
C22 C23 1.395(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.366(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.380(6) . ?
C24 H24 0.9400 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 C32 1.395(4) . ?
C27 C28 1.398(4) . ?
C28 C29 1.371(4) . ?
C28 H28 0.9400 . ?
C29 C30 1.390(4) . ?
C29 H29 0.9400 . ?
C30 C31 1.381(5) . ?
C31 C32 1.382(5) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 C34 1.386(4) . ?
C33 C38 1.392(4) . ?
C33 H33 0.9400 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9400 . ?
C35 C36 1.387(4) . ?
C36 C37 1.382(4) . ?
C36 H36 0.9400 . ?
C37 C38 1.394(4) . ?
C37 H37 0.9400 . ?
C38 C39 1.460(4) . ?
C39 C40 1.421(4) . ?
C40 C41 1.376(4) . ?
C40 H40 0.9400 . ?
C41 C42 1.435(4) . ?
C41 C43 1.478(4) . ?
C43 C48 1.391(4) . ?
C43 C44 1.396(4) . ?
C44 C45 1.379(5) . ?
C44 H44 0.9400 . ?
C45 C46 1.380(6) . ?
C45 H45 0.9400 . ?
C46 C47 1.375(6) . ?
C46 H46 0.9400 . ?
C47 C48 1.386(4) . ?
C47 H47 0.9400 . ?
C48 H48 0.9400 . ?
C55 C56 1.406(5) . ?
C55 C53 1.433(15) . ?
C55 C3A 1.53(2) . ?
C56 C57 1.371(5) . ?
C56 H56 0.9400 . ?
C57 C58 1.429(4) . ?
C57 C59 1.465(4) . ?
C59 C60 1.391(5) . ?
C59 C64 1.395(5) . ?
C60 C61 1.391(5) . ?
C60 H60 0.9400 . ?
C61 C62 1.365(6) . ?
C61 H61 0.9400 . ?
C62 C63 1.385(6) . ?
C62 H62 0.9400 . ?
C63 C64 1.379(5) . ?
C63 H63 0.9400 . ?
C64 H64 0.9400 . ?
C49 C54 1.376(7) . ?
C49 C50 1.393(15) . ?
C49 H49 0.9400 . ?
C50 C51 1.364(16) . ?
C51 C52 1.384(7) . ?
C51 H51 0.9400 . ?
C52 C53 1.372(16) . ?
C52 H52 0.9400 . ?
C53 C54 1.514(15) . ?
C54 H54 0.9400 . ?
C1A C6A 1.30(3) . ?
C1A C2A 1.374(12) . ?
C1A H1A 0.9400 . ?
C2A C3A 1.46(4) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.24(3) . ?
C4A C5A 1.402(13) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.38(3) . ?
C5A H5A 0.9400 . ?

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
C14 O1 H2V 109.5 . . ?
C30 O2 H3V 113(3) . . ?
C50 O3 H1V 116(4) . . ?
C6A O3 H1V 110(4) . . ?
C35 O4 H4V 107(3) . . ?
C10 N1 C7 107.1(2) . . ?
C10 N1 B1 130.6(2) . . ?
C7 N1 B1 122.3(2) . . ?
C17 N2 C7 119.9(2) . . ?
C20 N3 C17 107.4(2) . . ?
C20 N3 B1 131.0(2) . . ?
C17 N3 B1 121.6(2) . . ?
C55 N4 C58 107.0(2) . . ?
C55 N4 B2 130.8(2) . . ?
C58 N4 B2 122.2(2) . . ?
C39 N5 C42 107.2(2) . . ?
C39 N5 B2 131.6(2) . . ?
C42 N5 B2 121.2(2) . . ?
C58 N6 C42 120.2(2) . . ?
C2 C1 C6 121.4(4) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C1 C2 C3 120.5(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.1(3) . . ?
C1 C6 C8 120.0(3) . . ?
C5 C6 C8 121.8(3) . . ?
N2 C7 N1 124.1(3) . . ?
N2 C7 C8 126.2(3) . . ?
N1 C7 C8 109.3(3) . . ?
C9 C8 C7 105.2(3) . . ?
C9 C8 C6 127.0(3) . . ?
C7 C8 C6 127.8(3) . . ?
C8 C9 C10 109.3(3) . . ?
C8 C9 H9 125.3 . . ?
C10 C9 H9 125.3 . . ?
N1 C10 C9 109.0(3) . . ?
N1 C10 C11 126.3(3) . . ?
C9 C10 C11 124.7(3) . . ?
C12 C11 C16 116.8(3) . . ?
C12 C11 C10 119.0(3) . . ?
C16 C11 C10 124.2(3) . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 O1 122.7(3) . . ?
C13 C14 O1 117.4(3) . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 121.7(3) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N2 C17 N3 124.8(3) . . ?
N2 C17 C18 125.9(3) . . ?
N3 C17 C18 109.3(3) . . ?
C19 C18 C17 105.1(3) . . ?
C19 C18 C21 126.7(3) . . ?
C17 C18 C21 128.2(3) . . ?
C18 C19 C20 109.9(3) . . ?
C18 C19 H19 125.1 . . ?
C20 C19 H19 125.1 . . ?
N3 C20 C19 108.3(3) . . ?
N3 C20 C27 128.9(3) . . ?
C19 C20 C27 122.8(3) . . ?
C22 C21 C26 118.4(3) . . ?
C22 C21 C18 122.3(3) . . ?
C26 C21 C18 119.3(3) . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 C27 C28 116.1(3) . . ?
C32 C27 C20 126.6(3) . . ?
C28 C27 C20 117.3(3) . . ?
C29 C28 C27 122.9(3) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
O2 C30 C31 123.0(3) . . ?
O2 C30 C29 118.0(3) . . ?
C31 C30 C29 119.0(3) . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 121.9(3) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?
C34 C33 C38 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C38 C33 H33 119.4 . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
O4 C35 C34 118.3(3) . . ?
O4 C35 C36 122.8(3) . . ?
C34 C35 C36 118.9(3) . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 122.4(3) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C33 C38 C37 116.7(3) . . ?
C33 C38 C39 124.9(3) . . ?
C37 C38 C39 118.3(3) . . ?
N5 C39 C40 108.8(2) . . ?
N5 C39 C38 126.5(2) . . ?
C40 C39 C38 124.7(3) . . ?
C41 C40 C39 108.9(3) . . ?
C41 C40 H40 125.5 . . ?
C39 C40 H40 125.5 . . ?
C40 C41 C42 105.8(2) . . ?
C40 C41 C43 129.1(3) . . ?
C42 C41 C43 124.9(3) . . ?
N6 C42 N5 125.0(2) . . ?
N6 C42 C41 125.5(2) . . ?
N5 C42 C41 109.3(2) . . ?
C48 C43 C44 118.0(3) . . ?
C48 C43 C41 122.0(3) . . ?
C44 C43 C41 119.9(3) . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 119.7(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 121.3(3) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
N4 C55 C56 108.6(3) . . ?
N4 C55 C53 126.4(7) . . ?
C56 C55 C53 125.0(7) . . ?
N4 C55 C3A 128.4(13) . . ?
C56 C55 C3A 122.2(12) . . ?
C57 C56 C55 109.8(3) . . ?
C57 C56 H56 125.1 . . ?
C55 C56 H56 125.1 . . ?
C56 C57 C58 104.8(3) . . ?
C56 C57 C59 127.4(3) . . ?
C58 C57 C59 127.8(3) . . ?
N6 C58 N4 124.3(2) . . ?
N6 C58 C57 126.0(3) . . ?
N4 C58 C57 109.7(3) . . ?
C60 C59 C64 118.5(3) . . ?
C60 C59 C57 122.2(3) . . ?
C64 C59 C57 119.3(3) . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C60 120.6(4) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 119.9(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.1(4) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C59 120.7(3) . . ?
C63 C64 H64 119.7 . . ?
C59 C64 H64 119.7 . . ?
F1 B1 F2 110.4(2) . . ?
F1 B1 N1 108.9(2) . . ?
F2 B1 N1 110.5(2) . . ?
F1 B1 N3 111.1(2) . . ?
F2 B1 N3 109.1(2) . . ?
N1 B1 N3 106.7(2) . . ?
F4 B2 F3 110.3(2) . . ?
F4 B2 N4 110.8(2) . . ?
F3 B2 N4 109.3(2) . . ?
F4 B2 N5 110.2(2) . . ?
F3 B2 N5 109.3(2) . . ?
N4 B2 N5 106.8(2) . . ?
C54 C49 C50 118.3(8) . . ?
C54 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
O3 C50 C51 118.6(10) . . ?
O3 C50 C49 119.9(11) . . ?
C51 C50 C49 121.3(11) . . ?
C50 C51 C52 119.4(7) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 125.9(8) . . ?
C53 C52 H52 117.0 . . ?
C51 C52 H52 117.0 . . ?
C52 C53 C55 130.9(12) . . ?
C52 C53 C54 111.1(10) . . ?
C55 C53 C54 116.5(10) . . ?
C49 C54 C53 123.1(7) . . ?
C49 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
C6A C1A C2A 120.3(17) . . ?
C6A C1A H1A 119.8 . . ?
C2A C1A H1A 119.8 . . ?
C1A C2A C3A 114.3(12) . . ?
C1A C2A H2A 122.9 . . ?
C3A C2A H2A 122.9 . . ?
C4A C3A C2A 123(2) . . ?
C4A C3A C55 124(2) . . ?
C2A C3A C55 107.2(18) . . ?
C3A C4A C5A 118.4(16) . . ?
C3A C4A H4A 120.8 . . ?
C5A C4A H4A 120.8 . . ?
C6A C5A C4A 117.8(13) . . ?
C6A C5A H5A 121.1 . . ?
C4A C5A H5A 121.1 . . ?
C1A C6A C5A 122(2) . . ?
C1A C6A O3 130(3) . . ?
C5A C6A O3 107.9(17) . . ?

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
C6 C1 C2 C3 -0.4(6) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
C2 C1 C6 C8 179.5(3) . . . . ?
C4 C5 C6 C1 2.0(6) . . . . ?
C4 C5 C6 C8 -178.9(4) . . . . ?
C17 N2 C7 N1 -0.2(4) . . . . ?
C17 N2 C7 C8 172.4(3) . . . . ?
C10 N1 C7 N2 171.6(3) . . . . ?
B1 N1 C7 N2 -6.8(4) . . . . ?
C10 N1 C7 C8 -2.1(3) . . . . ?
B1 N1 C7 C8 179.5(2) . . . . ?
N2 C7 C8 C9 -171.8(3) . . . . ?
N1 C7 C8 C9 1.7(3) . . . . ?
N2 C7 C8 C6 6.3(5) . . . . ?
N1 C7 C8 C6 179.8(3) . . . . ?
C1 C6 C8 C9 14.5(5) . . . . ?
C5 C6 C8 C9 -164.5(3) . . . . ?
C1 C6 C8 C7 -163.2(3) . . . . ?
C5 C6 C8 C7 17.7(5) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C6 C8 C9 C10 -178.8(3) . . . . ?
C7 N1 C10 C9 1.7(3) . . . . ?
B1 N1 C10 C9 179.9(3) . . . . ?
C7 N1 C10 C11 -176.2(3) . . . . ?
B1 N1 C10 C11 2.0(5) . . . . ?
C8 C9 C10 N1 -0.6(4) . . . . ?
C8 C9 C10 C11 177.3(3) . . . . ?
N1 C10 C11 C12 147.5(4) . . . . ?
C9 C10 C11 C12 -30.1(6) . . . . ?
N1 C10 C11 C16 -33.1(5) . . . . ?
C9 C10 C11 C16 149.4(4) . . . . ?
C16 C11 C12 C13 3.3(8) . . . . ?
C10 C11 C12 C13 -177.2(6) . . . . ?
C11 C12 C13 C14 -2.0(11) . . . . ?
C12 C13 C14 C15 -1.5(9) . . . . ?
C12 C13 C14 O1 -179.6(6) . . . . ?
C13 C14 C15 C16 3.5(7) . . . . ?
O1 C14 C15 C16 -178.5(3) . . . . ?
C12 C11 C16 C15 -1.2(6) . . . . ?
C10 C11 C16 C15 179.3(3) . . . . ?
C14 C15 C16 C11 -2.2(6) . . . . ?
C7 N2 C17 N3 4.3(4) . . . . ?
C7 N2 C17 C18 -173.9(3) . . . . ?
C20 N3 C17 N2 -180.0(3) . . . . ?
B1 N3 C17 N2 -1.2(4) . . . . ?
C20 N3 C17 C18 -1.5(3) . . . . ?
B1 N3 C17 C18 177.2(2) . . . . ?
N2 C17 C18 C19 178.3(3) . . . . ?
N3 C17 C18 C19 -0.1(3) . . . . ?
N2 C17 C18 C21 -1.5(5) . . . . ?
N3 C17 C18 C21 -179.9(3) . . . . ?
C17 C18 C19 C20 1.6(3) . . . . ?
C21 C18 C19 C20 -178.5(3) . . . . ?
C17 N3 C20 C19 2.5(3) . . . . ?
B1 N3 C20 C19 -176.1(3) . . . . ?
C17 N3 C20 C27 -176.6(3) . . . . ?
B1 N3 C20 C27 4.8(5) . . . . ?
C18 C19 C20 N3 -2.6(4) . . . . ?
C18 C19 C20 C27 176.5(3) . . . . ?
C19 C18 C21 C22 -158.9(3) . . . . ?
C17 C18 C21 C22 21.0(5) . . . . ?
C19 C18 C21 C26 19.2(5) . . . . ?
C17 C18 C21 C26 -160.9(3) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
C18 C21 C22 C23 177.8(3) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C24 C25 C26 C21 -1.0(6) . . . . ?
C22 C21 C26 C25 0.9(5) . . . . ?
C18 C21 C26 C25 -177.3(3) . . . . ?
N3 C20 C27 C32 -12.1(5) . . . . ?
C19 C20 C27 C32 168.9(3) . . . . ?
N3 C20 C27 C28 168.2(3) . . . . ?
C19 C20 C27 C28 -10.8(4) . . . . ?
C32 C27 C28 C29 0.6(5) . . . . ?
C20 C27 C28 C29 -179.6(3) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C28 C29 C30 O2 -179.1(3) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
O2 C30 C31 C32 179.7(3) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C30 C31 C32 C27 -0.4(6) . . . . ?
C28 C27 C32 C31 0.0(5) . . . . ?
C20 C27 C32 C31 -179.7(3) . . . . ?
C38 C33 C34 C35 -1.0(5) . . . . ?
C33 C34 C35 O4 178.5(3) . . . . ?
C33 C34 C35 C36 -2.4(5) . . . . ?
O4 C35 C36 C37 -177.7(3) . . . . ?
C34 C35 C36 C37 3.3(5) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C34 C33 C38 C37 3.4(5) . . . . ?
C34 C33 C38 C39 -177.9(3) . . . . ?
C36 C37 C38 C33 -2.6(5) . . . . ?
C36 C37 C38 C39 178.7(3) . . . . ?
C42 N5 C39 C40 0.2(3) . . . . ?
B2 N5 C39 C40 -176.7(3) . . . . ?
C42 N5 C39 C38 179.2(3) . . . . ?
B2 N5 C39 C38 2.2(5) . . . . ?
C33 C38 C39 N5 17.8(5) . . . . ?
C37 C38 C39 N5 -163.6(3) . . . . ?
C33 C38 C39 C40 -163.4(3) . . . . ?
C37 C38 C39 C40 15.2(4) . . . . ?
N5 C39 C40 C41 -0.2(3) . . . . ?
C38 C39 C40 C41 -179.2(3) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C39 C40 C41 C43 175.8(3) . . . . ?
C58 N6 C42 N5 1.6(4) . . . . ?
C58 N6 C42 C41 -171.9(3) . . . . ?
C39 N5 C42 N6 -174.5(3) . . . . ?
B2 N5 C42 N6 2.8(4) . . . . ?
C39 N5 C42 C41 -0.1(3) . . . . ?
B2 N5 C42 C41 177.2(2) . . . . ?
C40 C41 C42 N6 174.3(3) . . . . ?
C43 C41 C42 N6 -1.5(4) . . . . ?
C40 C41 C42 N5 0.0(3) . . . . ?
C43 C41 C42 N5 -175.9(2) . . . . ?
C40 C41 C43 C48 155.0(3) . . . . ?
C42 C41 C43 C48 -30.2(4) . . . . ?
C40 C41 C43 C44 -28.2(5) . . . . ?
C42 C41 C43 C44 146.7(3) . . . . ?
C48 C43 C44 C45 0.5(5) . . . . ?
C41 C43 C44 C45 -176.5(3) . . . . ?
C43 C44 C45 C46 0.6(5) . . . . ?
C44 C45 C46 C47 -1.1(6) . . . . ?
C45 C46 C47 C48 0.5(5) . . . . ?
C46 C47 C48 C43 0.6(5) . . . . ?
C44 C43 C48 C47 -1.1(5) . . . . ?
C41 C43 C48 C47 175.8(3) . . . . ?
C58 N4 C55 C56 1.0(4) . . . . ?
B2 N4 C55 C56 -176.4(3) . . . . ?
C58 N4 C55 C53 177.4(8) . . . . ?
B2 N4 C55 C53 0.0(9) . . . . ?
C58 N4 C55 C3A -168.8(13) . . . . ?
B2 N4 C55 C3A 13.8(14) . . . . ?
N4 C55 C56 C57 -2.0(4) . . . . ?
C53 C55 C56 C57 -178.4(7) . . . . ?
C3A C55 C56 C57 168.6(13) . . . . ?
C55 C56 C57 C58 2.1(4) . . . . ?
C55 C56 C57 C59 -177.6(3) . . . . ?
C42 N6 C58 N4 -1.0(4) . . . . ?
C42 N6 C58 C57 176.8(3) . . . . ?
C55 N4 C58 N6 178.4(3) . . . . ?
B2 N4 C58 N6 -4.0(4) . . . . ?
C55 N4 C58 C57 0.3(3) . . . . ?
B2 N4 C58 C57 177.9(3) . . . . ?
C56 C57 C58 N6 -179.5(3) . . . . ?
C59 C57 C58 N6 0.1(5) . . . . ?
C56 C57 C58 N4 -1.5(4) . . . . ?
C59 C57 C58 N4 178.2(3) . . . . ?
C56 C57 C59 C60 161.8(4) . . . . ?
C58 C57 C59 C60 -17.7(5) . . . . ?
C56 C57 C59 C64 -16.6(6) . . . . ?
C58 C57 C59 C64 163.8(3) . . . . ?
C64 C59 C60 C61 -0.5(5) . . . . ?
C57 C59 C60 C61 -179.0(3) . . . . ?
C59 C60 C61 C62 0.0(6) . . . . ?
C60 C61 C62 C63 0.6(6) . . . . ?
C61 C62 C63 C64 -0.5(7) . . . . ?
C62 C63 C64 C59 0.0(6) . . . . ?
C60 C59 C64 C63 0.5(6) . . . . ?
C57 C59 C64 C63 179.0(4) . . . . ?
C10 N1 B1 F1 -49.6(4) . . . . ?
C7 N1 B1 F1 128.4(3) . . . . ?
C10 N1 B1 F2 71.9(4) . . . . ?
C7 N1 B1 F2 -110.1(3) . . . . ?
C10 N1 B1 N3 -169.6(3) . . . . ?
C7 N1 B1 N3 8.4(4) . . . . ?
C20 N3 B1 F1 55.1(4) . . . . ?
C17 N3 B1 F1 -123.3(3) . . . . ?
C20 N3 B1 F2 -66.9(4) . . . . ?
C17 N3 B1 F2 114.7(3) . . . . ?
C20 N3 B1 N1 173.7(3) . . . . ?
C17 N3 B1 N1 -4.7(3) . . . . ?
C55 N4 B2 F4 -55.8(4) . . . . ?
C58 N4 B2 F4 127.1(3) . . . . ?
C55 N4 B2 F3 66.0(4) . . . . ?
C58 N4 B2 F3 -111.1(3) . . . . ?
C55 N4 B2 N5 -175.9(3) . . . . ?
C58 N4 B2 N5 7.0(4) . . . . ?
C39 N5 B2 F4 49.6(4) . . . . ?
C42 N5 B2 F4 -126.9(3) . . . . ?
C39 N5 B2 F3 -71.8(3) . . . . ?
C42 N5 B2 F3 111.6(3) . . . . ?
C39 N5 B2 N4 170.1(3) . . . . ?
C42 N5 B2 N4 -6.4(3) . . . . ?
C54 C49 C50 O3 -173.4(9) . . . . ?
C54 C49 C50 C51 3.6(17) . . . . ?
O3 C50 C51 C52 176.0(8) . . . . ?
C49 C50 C51 C52 -1.0(17) . . . . ?
C50 C51 C52 C53 -7.6(15) . . . . ?
C51 C52 C53 C55 177.0(10) . . . . ?
C51 C52 C53 C54 11.5(16) . . . . ?
N4 C55 C53 C52 -17.9(19) . . . . ?
C56 C55 C53 C52 157.9(11) . . . . ?
N4 C55 C53 C54 147.0(8) . . . . ?
C56 C55 C53 C54 -37.2(15) . . . . ?
C50 C49 C54 C53 1.4(14) . . . . ?
C52 C53 C54 C49 -8.4(16) . . . . ?
C55 C53 C54 C49 -176.1(9) . . . . ?
C6A C1A C2A C3A -10(2) . . . . ?
C1A C2A C3A C4A 23(3) . . . . ?
C1A C2A C3A C55 176.5(12) . . . . ?
N4 C55 C3A C4A 7(3) . . . . ?
C56 C55 C3A C4A -162.1(17) . . . . ?
N4 C55 C3A C2A -146.1(11) . . . . ?
C56 C55 C3A C2A 45.3(19) . . . . ?
C2A C3A C4A C5A -24(3) . . . . ?
C55 C3A C4A C5A -172.3(16) . . . . ?
C3A C4A C5A C6A 11(3) . . . . ?
C2A C1A C6A C5A -1(4) . . . . ?
C2A C1A C6A O3 -179(2) . . . . ?
C4A C5A C6A C1A 2(4) . . . . ?
C4A C5A C6A O3 -179.8(15) . . . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.053

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_G68_a
_database_code_depnum_ccdc_archive 'CCDC 2049240'
loop_
_audit_author_name
_audit_author_address
'Songyi Lee'
;Pukyong National University
South Korea
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        BDP-3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H34 B F2 N3 O6 S2'
_chemical_formula_weight         837.69

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 0.0014 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0174 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1235 0.1218 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.040(3)
_cell_length_b                   17.100(3)
_cell_length_c                   17.864(4)
_cell_angle_alpha                116.45(3)
_cell_angle_beta                 103.07(3)
_cell_angle_gamma                103.99(3)
_cell_volume                     3929.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    81791
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51986
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.351
_diffrn_reflns_theta_max         33.472
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             26475
_reflns_number_gt                14416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1844P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26475
_refine_ls_number_parameters     1122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.3206
_refine_ls_wR_factor_gt          0.2975
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.59269(6) 0.61012(7) 0.64210(7) 0.0583(2) Uani 1 1 d . . . . .
S2 S 0.35099(5) 0.99509(6) 0.25397(6) 0.04736(19) Uani 1 1 d . . . . .
S3 S 1.16445(5) 0.76744(6) 0.02201(6) 0.04741(19) Uani 1 1 d . . . . .
F1 F 0.75538(12) 0.90137(14) 0.48012(13) 0.0497(4) Uani 1 1 d . . . . .
F2 F 0.68398(11) 0.76594(13) 0.34130(13) 0.0486(4) Uani 1 1 d . . . . .
F3 F 0.81710(12) 0.66604(14) 0.22992(13) 0.0510(4) Uani 1 1 d . . . . .
F4 F 0.74837(13) 0.52156(14) 0.09948(14) 0.0506(4) Uani 1 1 d . . . . .
O1 O 0.64795(18) 0.57147(18) 0.57997(18) 0.0587(6) Uani 1 1 d . . . . .
O2 O 0.52925(18) 0.6393(2) 0.6026(2) 0.0687(7) Uani 1 1 d . . . . .
O3 O 0.5585(2) 0.5356(2) 0.6568(2) 0.0742(8) Uani 1 1 d . . . . .
O4 O 0.36794(13) 0.90847(16) 0.25878(16) 0.0472(5) Uani 1 1 d . . . . .
O5 O 0.25715(15) 0.97683(19) 0.24600(19) 0.0622(7) Uani 1 1 d . . . . .
O6 O 0.37962(17) 1.00342(19) 0.18711(17) 0.0580(6) Uani 1 1 d . . . . .
O7 O 1.14482(18) 0.84409(18) 0.02151(18) 0.0580(6) Uani 1 1 d . . . . .
O8 O 1.25629(15) 0.7699(2) 0.03873(18) 0.0615(6) Uani 1 1 d . . . . .
O9 O 1.14047(14) 0.75517(17) 0.09932(15) 0.0480(5) Uani 1 1 d . . . . .
N1 N 0.85087(15) 0.81930(18) 0.42524(16) 0.0383(5) Uani 1 1 d . . . . .
N2 N 0.78879(15) 0.90120(17) 0.35417(16) 0.0375(5) Uani 1 1 d . . . . .
N3 N 0.94414(15) 0.90914(17) 0.37945(16) 0.0384(5) Uani 1 1 d . . . . .
N4 N 0.71556(15) 0.65323(18) 0.10074(16) 0.0383(5) Uani 1 1 d . . . . .
N5 N 0.55880(15) 0.62324(18) 0.09063(17) 0.0390(5) Uani 1 1 d . . . . .
N6 N 0.65027(16) 0.57580(18) 0.17659(17) 0.0399(5) Uani 1 1 d . . . . .
C1 C 0.86786(19) 0.7680(2) 0.4631(2) 0.0399(6) Uani 1 1 d . . . . .
C2 C 0.9579(2) 0.7672(2) 0.4708(2) 0.0436(6) Uani 1 1 d . . . . .
H2 H 0.985731 0.736475 0.494734 0.052 Uiso 1 1 calc R U . . .
C3 C 0.99727(19) 0.8182(2) 0.4379(2) 0.0409(6) Uani 1 1 d . . . . .
C4 C 0.93096(17) 0.8536(2) 0.4116(2) 0.0383(6) Uani 1 1 d . . . . .
C5 C 1.08791(19) 0.8331(2) 0.4294(2) 0.0411(6) Uani 1 1 d . . . . .
C6 C 1.1004(2) 0.8366(3) 0.3558(2) 0.0512(8) Uani 1 1 d . . . . .
H6 H 1.051264 0.832779 0.312326 0.061 Uiso 1 1 calc R U . . .
C7 C 1.1855(2) 0.8456(3) 0.3470(3) 0.0574(8) Uani 1 1 d . . . . .
H7 H 1.193618 0.847937 0.297404 0.069 Uiso 1 1 calc R U . . .
C8 C 1.2580(2) 0.8510(3) 0.4100(3) 0.0628(9) Uani 1 1 d . . . . .
H8 H 1.315373 0.857273 0.403589 0.075 Uiso 1 1 calc R U . . .
C9 C 1.2462(2) 0.8474(3) 0.4831(3) 0.0577(8) Uani 1 1 d . . . . .
H9 H 1.295451 0.850258 0.525758 0.069 Uiso 1 1 calc R U . . .
C10 C 1.1620(2) 0.8395(2) 0.4935(2) 0.0474(7) Uani 1 1 d . . . . .
H10 H 1.154844 0.838408 0.543876 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8432(2) 0.6805(2) 0.5395(2) 0.0479(7) Uani 1 1 d . . . . .
H11 H 0.904779 0.685037 0.549619 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8069(2) 0.7205(2) 0.4934(2) 0.0415(6) Uani 1 1 d . . . . .
C13 C 0.7148(2) 0.7111(3) 0.4789(3) 0.0563(9) Uani 1 1 d . . . . .
H13 H 0.688745 0.737419 0.448253 0.068 Uiso 1 1 calc R U . . .
C14 C 0.6606(2) 0.6641(3) 0.5082(3) 0.0567(9) Uani 1 1 d . . . . .
H14 H 0.598438 0.657507 0.496917 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7002(2) 0.6271(2) 0.5545(2) 0.0484(7) Uani 1 1 d . . . . .
C16 C 0.7908(2) 0.6347(3) 0.5702(2) 0.0536(8) Uani 1 1 d . . . . .
H16 H 0.816536 0.608961 0.601575 0.064 Uiso 1 1 calc R U . . .
C17 C 0.7484(3) 0.6970(3) 0.7954(3) 0.0601(9) Uani 1 1 d . . . . .
H17 H 0.750045 0.636590 0.775574 0.072 Uiso 1 1 calc R U . . .
C18 C 0.6798(2) 0.7091(3) 0.7426(3) 0.0536(8) Uani 1 1 d . . . . .
C19 C 0.6779(2) 0.7982(3) 0.7719(3) 0.0571(9) Uani 1 1 d . . . . .
H19 H 0.632360 0.806337 0.735814 0.069 Uiso 1 1 calc R U . . .
C20 C 0.7429(3) 0.8750(3) 0.8542(3) 0.0634(9) Uani 1 1 d . . . . .
H20 H 0.741186 0.935256 0.873697 0.076 Uiso 1 1 calc R U . . .
C21 C 0.8103(3) 0.8653(3) 0.9085(3) 0.0619(9) Uani 1 1 d . . . . .
C22 C 0.8131(3) 0.7746(3) 0.8766(3) 0.0629(10) Uani 1 1 d . . . . .
H22 H 0.860307 0.767290 0.911760 0.075 Uiso 1 1 calc R U . . .
C23 C 0.8790(4) 0.9491(4) 0.9993(4) 0.0925(15) Uani 1 1 d . . . . .
H23A H 0.931077 0.934510 1.019990 0.139 Uiso 1 1 calc R U . . .
H23B H 0.849047 0.963235 1.042433 0.139 Uiso 1 1 calc R U . . .
H23C H 0.901250 1.003775 0.994053 0.139 Uiso 1 1 calc R U . . .
C24 C 0.87594(17) 0.9326(2) 0.35153(19) 0.0374(5) Uani 1 1 d . . . . .
C25 C 0.87448(18) 0.9820(2) 0.30456(19) 0.0376(5) Uani 1 1 d . . . . .
C26 C 0.78323(19) 0.9740(2) 0.2761(2) 0.0428(6) Uani 1 1 d . . . . .
H26 H 0.759521 0.997656 0.241418 0.051 Uiso 1 1 calc R U . . .
C27 C 0.73208(18) 0.9256(2) 0.30697(19) 0.0372(5) Uani 1 1 d . . . . .
C28 C 0.95190(19) 1.0320(2) 0.2907(2) 0.0388(6) Uani 1 1 d . . . . .
C29 C 0.9364(2) 1.0803(3) 0.2469(3) 0.0593(9) Uani 1 1 d . . . . .
H29 H 0.877136 1.081218 0.228077 0.071 Uiso 1 1 calc R U . . .
C30 C 1.0063(3) 1.1266(3) 0.2307(3) 0.0711(11) Uani 1 1 d . . . . .
H30 H 0.994822 1.159729 0.202097 0.085 Uiso 1 1 calc R U . . .
C31 C 1.0933(3) 1.1246(3) 0.2564(3) 0.0608(9) Uani 1 1 d . . . . .
H31 H 1.140355 1.154054 0.243175 0.073 Uiso 1 1 calc R U . . .
C32 C 1.1103(2) 1.0794(2) 0.3013(3) 0.0551(8) Uani 1 1 d . . . . .
H32 H 1.169999 1.079559 0.320420 0.066 Uiso 1 1 calc R U . . .
C33 C 1.0409(2) 1.0334(2) 0.3191(3) 0.0498(7) Uani 1 1 d . . . . .
H33 H 1.053924 1.003029 0.350363 0.060 Uiso 1 1 calc R U . . .
C34 C 0.63424(18) 0.9100(2) 0.2935(2) 0.0385(6) Uani 1 1 d . . . . .
C35 C 0.5741(2) 0.8864(2) 0.2096(2) 0.0444(6) Uani 1 1 d . . . . .
H35 H 0.594755 0.872187 0.161710 0.053 Uiso 1 1 calc R U . . .
C36 C 0.48475(19) 0.8835(2) 0.1962(2) 0.0446(6) Uani 1 1 d . . . . .
H36 H 0.444024 0.866439 0.139415 0.053 Uiso 1 1 calc R U . . .
C37 C 0.45699(18) 0.9066(2) 0.2685(2) 0.0416(6) Uani 1 1 d . . . . .
C38 C 0.51273(19) 0.9257(2) 0.3503(2) 0.0453(7) Uani 1 1 d . . . . .
H38 H 0.490701 0.937754 0.397112 0.054 Uiso 1 1 calc R U . . .
C39 C 0.60191(19) 0.9272(2) 0.3633(2) 0.0429(6) Uani 1 1 d . . . . .
H39 H 0.640425 0.939841 0.418947 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4269(2) 1.0945(2) 0.3598(2) 0.0437(6) Uani 1 1 d . . . . .
C41 C 0.5087(2) 1.1542(3) 0.3676(2) 0.0523(7) Uani 1 1 d . . . . .
H41 H 0.523924 1.141088 0.316696 0.063 Uiso 1 1 calc R U . . .
C42 C 0.5677(2) 1.2338(3) 0.4525(3) 0.0592(8) Uani 1 1 d . . . . .
H42 H 0.622486 1.275667 0.458289 0.071 Uiso 1 1 calc R U . . .
C43 C 0.5475(3) 1.2526(3) 0.5281(3) 0.0580(8) Uani 1 1 d . . . . .
C44 C 0.4659(3) 1.1925(3) 0.5196(3) 0.0591(9) Uani 1 1 d . . . . .
H44 H 0.451496 1.205792 0.571036 0.071 Uiso 1 1 calc R U . . .
C45 C 0.4051(2) 1.1131(3) 0.4362(2) 0.0524(7) Uani 1 1 d . . . . .
H45 H 0.350007 1.072066 0.430736 0.063 Uiso 1 1 calc R U . . .
C46 C 0.6129(3) 1.3394(3) 0.6191(3) 0.0847(13) Uani 1 1 d . . . . .
H46A H 0.579185 1.377380 0.644722 0.127 Uiso 1 1 calc R U . . .
H46B H 0.662966 1.376632 0.611868 0.127 Uiso 1 1 calc R U . . .
H46C H 0.638620 1.319969 0.659334 0.127 Uiso 1 1 calc R U . . .
C47 C 0.62856(18) 0.6552(2) 0.07038(19) 0.0383(6) Uani 1 1 d . . . . .
C48 C 0.63231(18) 0.7057(2) 0.02451(19) 0.0377(5) Uani 1 1 d . . . . .
C49 C 0.72429(19) 0.7376(2) 0.0337(2) 0.0413(6) Uani 1 1 d . . . . .
H49 H 0.749416 0.775864 0.012967 0.050 Uiso 1 1 calc R U . . .
C50 C 0.77387(18) 0.7038(2) 0.07877(19) 0.0382(6) Uani 1 1 d . . . . .
C51 C 0.55457(19) 0.7174(2) -0.0257(2) 0.0395(6) Uani 1 1 d . . . . .
C52 C 0.4671(2) 0.6938(3) -0.0221(2) 0.0508(7) Uani 1 1 d . . . . .
H52 H 0.455187 0.668587 0.013449 0.061 Uiso 1 1 calc R U . . .
C53 C 0.3973(2) 0.7072(3) -0.0703(2) 0.0567(8) Uani 1 1 d . . . . .
H53 H 0.338618 0.691686 -0.066509 0.068 Uiso 1 1 calc R U . . .
C54 C 0.4123(2) 0.7427(3) -0.1233(3) 0.0562(8) Uani 1 1 d . . . . .
H54 H 0.364619 0.752233 -0.155182 0.067 Uiso 1 1 calc R U . . .
C55 C 0.4982(3) 0.7643(3) -0.1297(3) 0.0648(10) Uani 1 1 d . . . . .
H55 H 0.508470 0.787249 -0.167237 0.078 Uiso 1 1 calc R U . . .
C56 C 0.5690(2) 0.7523(3) -0.0811(3) 0.0546(8) Uani 1 1 d . . . . .
H56 H 0.627378 0.767758 -0.085296 0.066 Uiso 1 1 calc R U . . .
C57 C 0.87167(18) 0.7184(2) 0.09388(19) 0.0391(6) Uani 1 1 d . . . . .
C58 C 0.9027(2) 0.6451(2) 0.0767(2) 0.0440(6) Uani 1 1 d . . . . .
H58 H 0.862866 0.586607 0.063941 0.053 Uiso 1 1 calc R U . . .
C59 C 0.9922(2) 0.6579(2) 0.0783(2) 0.0464(7) Uani 1 1 d . . . . .
H59 H 1.012840 0.608133 0.065569 0.056 Uiso 1 1 calc R U . . .
C60 C 1.05012(18) 0.7452(2) 0.0990(2) 0.0416(6) Uani 1 1 d . . . . .
C61 C 1.0235(2) 0.8208(2) 0.1211(2) 0.0459(6) Uani 1 1 d . . . . .
H61 H 1.065209 0.880534 0.138111 0.055 Uiso 1 1 calc R U . . .
C62 C 0.9335(2) 0.8063(2) 0.1175(2) 0.0440(6) Uani 1 1 d . . . . .
H62 H 0.913730 0.856717 0.131293 0.053 Uiso 1 1 calc R U . . .
C63 C 1.0862(2) 0.6621(2) -0.0775(2) 0.0435(6) Uani 1 1 d . . . . .
C64 C 1.0089(2) 0.6624(3) -0.1328(2) 0.0524(7) Uani 1 1 d . . . . .
H64 H 0.998482 0.718599 -0.116166 0.063 Uiso 1 1 calc R U . . .
C65 C 0.9483(2) 0.5783(3) -0.2123(3) 0.0613(9) Uani 1 1 d . . . . .
H65 H 0.896795 0.578122 -0.250205 0.074 Uiso 1 1 calc R U . . .
C66 C 0.9612(3) 0.4943(3) -0.2378(3) 0.0610(9) Uani 1 1 d . . . . .
C67 C 1.0379(3) 0.4957(3) -0.1813(3) 0.0611(9) Uani 1 1 d . . . . .
H67 H 1.047668 0.439276 -0.197716 0.073 Uiso 1 1 calc R U . . .
C68 C 1.0999(2) 0.5784(3) -0.1018(3) 0.0545(8) Uani 1 1 d . . . . .
H68 H 1.151197 0.578085 -0.064113 0.065 Uiso 1 1 calc R U . . .
C69 C 0.8957(4) 0.4046(4) -0.3255(4) 0.0943(15) Uani 1 1 d . . . . .
H69A H 0.930166 0.380408 -0.362262 0.141 Uiso 1 1 calc R U . . .
H69B H 0.849120 0.417802 -0.357667 0.141 Uiso 1 1 calc R U . . .
H69C H 0.865368 0.357690 -0.313429 0.141 Uiso 1 1 calc R U . . .
C70 C 0.63219(19) 0.5351(2) 0.2249(2) 0.0396(6) Uani 1 1 d . . . . .
C71 C 0.5404(2) 0.5236(2) 0.2234(2) 0.0445(7) Uani 1 1 d . . . . .
H71 H 0.511499 0.497674 0.252058 0.053 Uiso 1 1 calc R U . . .
C72 C 0.50159(19) 0.5565(2) 0.1733(2) 0.0408(6) Uani 1 1 d . . . . .
C73 C 0.56996(18) 0.5883(2) 0.1426(2) 0.0393(6) Uani 1 1 d . . . . .
C74 C 0.40959(19) 0.5622(2) 0.1579(2) 0.0408(6) Uani 1 1 d . . . . .
C75 C 0.3355(2) 0.4931(2) 0.1502(2) 0.0471(7) Uani 1 1 d . . . . .
H75 H 0.343512 0.440740 0.150887 0.056 Uiso 1 1 calc R U . . .
C76 C 0.2504(2) 0.5001(3) 0.1414(2) 0.0556(8) Uani 1 1 d . . . . .
H76 H 0.200803 0.452698 0.136150 0.067 Uiso 1 1 calc R U . . .
C77 C 0.2382(2) 0.5776(3) 0.1405(3) 0.0606(9) Uani 1 1 d . . . . .
H77 H 0.180503 0.583066 0.135302 0.073 Uiso 1 1 calc R U . . .
C78 C 0.3108(2) 0.6461(3) 0.1473(3) 0.0573(8) Uani 1 1 d . . . . .
H78 H 0.302130 0.697776 0.145396 0.069 Uiso 1 1 calc R U . . .
C79 C 0.3968(2) 0.6396(2) 0.1568(2) 0.0487(7) Uani 1 1 d . . . . .
H79 H 0.446407 0.687278 0.162418 0.058 Uiso 1 1 calc R U . . .
C80 C 0.6938(2) 0.5076(2) 0.2733(2) 0.0414(6) Uani 1 1 d . . . . .
C81 C 0.7845(2) 0.5194(3) 0.2782(3) 0.0630(10) Uani 1 1 d . . . . .
H81 H 0.809108 0.545859 0.247805 0.076 Uiso 1 1 calc R U . . .
C82 C 0.8391(3) 0.4930(3) 0.3269(3) 0.0663(11) Uani 1 1 d . . . . .
H82 H 0.900513 0.502765 0.330783 0.080 Uiso 1 1 calc R U . . .
C83 C 0.8021(2) 0.4524(2) 0.3693(2) 0.0496(7) Uani 1 1 d . . . . .
C84 C 0.7130(2) 0.4390(3) 0.3652(2) 0.0536(8) Uani 1 1 d . . . . .
H84 H 0.688367 0.411218 0.394668 0.064 Uiso 1 1 calc R U . . .
C85 C 0.6601(2) 0.4664(2) 0.3177(2) 0.0473(7) Uani 1 1 d . . . . .
H85 H 0.599097 0.456984 0.315108 0.057 Uiso 1 1 calc R U . . .
C86 C 0.8159(3) 0.2584(3) 0.2961(3) 0.0704(11) Uani 1 1 d . . . . .
C87 C 0.7427(4) 0.2009(4) 0.2994(4) 0.0796(14) Uani 1 1 d . . . . .
H87 H 0.736653 0.217642 0.355013 0.095 Uiso 1 1 calc R U . A 2
C88 C 0.6782(4) 0.1190(4) 0.2216(5) 0.0877(16) Uani 1 1 d . . . . .
H88 H 0.627295 0.080540 0.224044 0.105 Uiso 1 1 calc R U . . .
C89 C 0.6873(4) 0.0924(4) 0.1392(4) 0.0862(14) Uani 1 1 d . . . . .
C90 C 0.7602(4) 0.1504(4) 0.1375(4) 0.0853(14) Uani 1 1 d . . . . .
H90 H 0.766930 0.133425 0.082083 0.102 Uiso 1 1 calc R U . . .
C91 C 0.8238(3) 0.2325(4) 0.2138(4) 0.0764(13) Uani 1 1 d . . . . .
H91 H 0.873396 0.271851 0.210608 0.092 Uiso 1 1 calc R U . . .
C92 C 0.6169(6) -0.0005(5) 0.0553(6) 0.159(4) Uani 1 1 d . . . . .
H92A H 0.623644 -0.002502 0.001907 0.238 Uiso 1 1 calc R U . . .
H92B H 0.554529 -0.005443 0.052353 0.238 Uiso 1 1 calc R U . . .
H92C H 0.627242 -0.053017 0.057724 0.238 Uiso 1 1 calc R U . . .
B1 B 0.7655(2) 0.8453(2) 0.4005(2) 0.0397(7) Uani 1 1 d . . . . .
B2 B 0.7371(2) 0.6035(3) 0.1534(2) 0.0404(7) Uani 1 1 d . . . . .
S4 S 0.90655(8) 0.36239(10) 0.39141(9) 0.0610(4) Uani 0.794(2) 1 d . . P B 1
O10 O 0.8598(9) 0.4309(10) 0.4225(8) 0.072(2) Uani 0.794(2) 1 d . . P B 1
O11 O 0.9745(2) 0.4040(3) 0.3660(3) 0.0734(10) Uani 0.794(2) 1 d . . P B 1
O12 O 0.9341(12) 0.3422(11) 0.4565(9) 0.080(3) Uani 0.794(2) 1 d . . P B 1
S1A S 0.8481(3) 0.3451(3) 0.4214(3) 0.0543(12) Uani 0.206(2) 1 d . . P B 2
O1A O 0.7858(9) 0.3467(11) 0.4657(10) 0.072(4) Uani 0.206(2) 1 d . . P B 2
O2A O 0.846(3) 0.429(4) 0.429(3) 0.046(6) Uani 0.206(2) 1 d . . P B 2
O3A O 0.938(4) 0.353(4) 0.474(3) 0.049(5) Uani 0.206(2) 1 d . . P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O2 1.421(3) . ?
S1 O3 1.421(2) . ?
S1 O1 1.590(3) . ?
S1 C18 1.748(4) . ?
S2 O5 1.421(2) . ?
S2 O6 1.423(2) . ?
S2 O4 1.604(2) . ?
S2 C40 1.744(4) . ?
S3 O8 1.422(2) . ?
S3 O7 1.423(2) . ?
S3 O9 1.599(2) . ?
S3 C63 1.739(4) . ?
F1 B1 1.390(4) . ?
F2 B1 1.382(4) . ?
F3 B2 1.378(4) . ?
F4 B2 1.386(4) . ?
O1 C15 1.409(3) . ?
O4 C37 1.410(3) . ?
O9 C60 1.416(3) . ?
N1 C1 1.365(3) . ?
N1 C4 1.399(3) . ?
N1 B1 1.569(3) . ?
N2 C27 1.364(3) . ?
N2 C24 1.391(3) . ?
N2 B1 1.553(3) . ?
N3 C4 1.312(3) . ?
N3 C24 1.323(3) . ?
N4 C50 1.361(3) . ?
N4 C47 1.392(3) . ?
N4 B2 1.561(3) . ?
N5 C73 1.313(3) . ?
N5 C47 1.321(3) . ?
N6 C70 1.364(3) . ?
N6 C73 1.403(3) . ?
N6 B2 1.566(4) . ?
C1 C2 1.423(4) . ?
C1 C12 1.468(4) . ?
C2 C3 1.366(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.433(3) . ?
C3 C5 1.469(4) . ?
C5 C10 1.395(4) . ?
C5 C6 1.398(4) . ?
C6 C7 1.389(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.374(5) . ?
C7 H7 0.9400 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C16 1.376(4) . ?
C11 C12 1.401(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.396(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9400 . ?
C17 C22 1.372(6) . ?
C17 C18 1.400(5) . ?
C17 H17 0.9400 . ?
C18 C19 1.384(5) . ?
C19 C20 1.377(6) . ?
C19 H19 0.9400 . ?
C20 C21 1.374(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.411(6) . ?
C21 C23 1.502(7) . ?
C22 H22 0.9400 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 C25 1.431(3) . ?
C25 C26 1.387(4) . ?
C25 C28 1.466(3) . ?
C26 C27 1.395(4) . ?
C26 H26 0.9400 . ?
C27 C34 1.470(3) . ?
C28 C33 1.394(4) . ?
C28 C29 1.394(4) . ?
C29 C30 1.373(4) . ?
C29 H29 0.9400 . ?
C30 C31 1.380(5) . ?
C30 H30 0.9400 . ?
C31 C32 1.368(5) . ?
C31 H31 0.9400 . ?
C32 C33 1.384(4) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 C39 1.396(4) . ?
C34 C35 1.399(4) . ?
C35 C36 1.384(4) . ?
C35 H35 0.9400 . ?
C36 C37 1.383(4) . ?
C36 H36 0.9400 . ?
C37 C38 1.372(4) . ?
C38 C39 1.388(4) . ?
C38 H38 0.9400 . ?
C39 H39 0.9400 . ?
C40 C41 1.387(4) . ?
C40 C45 1.402(4) . ?
C41 C42 1.392(5) . ?
C41 H41 0.9400 . ?
C42 C43 1.377(5) . ?
C42 H42 0.9400 . ?
C43 C44 1.383(5) . ?
C43 C46 1.508(6) . ?
C44 C45 1.384(5) . ?
C44 H44 0.9400 . ?
C45 H45 0.9400 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 C48 1.432(3) . ?
C48 C49 1.387(4) . ?
C48 C51 1.474(4) . ?
C49 C50 1.401(3) . ?
C49 H49 0.9400 . ?
C50 C57 1.468(3) . ?
C51 C52 1.388(4) . ?
C51 C56 1.397(4) . ?
C52 C53 1.382(4) . ?
C52 H52 0.9400 . ?
C53 C54 1.367(5) . ?
C53 H53 0.9400 . ?
C54 C55 1.381(5) . ?
C54 H54 0.9400 . ?
C55 C56 1.383(4) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C57 C58 1.392(4) . ?
C57 C62 1.395(4) . ?
C58 C59 1.390(4) . ?
C58 H58 0.9400 . ?
C59 C60 1.383(4) . ?
C59 H59 0.9400 . ?
C60 C61 1.377(4) . ?
C61 C62 1.386(4) . ?
C61 H61 0.9400 . ?
C62 H62 0.9400 . ?
C63 C68 1.389(4) . ?
C63 C64 1.403(4) . ?
C64 C65 1.382(5) . ?
C64 H64 0.9400 . ?
C65 C66 1.386(5) . ?
C65 H65 0.9400 . ?
C66 C67 1.390(5) . ?
C66 C69 1.499(6) . ?
C67 C68 1.377(6) . ?
C67 H67 0.9400 . ?
C68 H68 0.9400 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 C71 1.430(4) . ?
C70 C80 1.466(4) . ?
C71 C72 1.368(4) . ?
C71 H71 0.9400 . ?
C72 C73 1.431(3) . ?
C72 C74 1.474(4) . ?
C74 C75 1.388(4) . ?
C74 C79 1.396(4) . ?
C75 C76 1.379(4) . ?
C75 H75 0.9400 . ?
C76 C77 1.392(5) . ?
C76 H76 0.9400 . ?
C77 C78 1.378(5) . ?
C77 H77 0.9400 . ?
C78 C79 1.389(4) . ?
C78 H78 0.9400 . ?
C79 H79 0.9400 . ?
C80 C85 1.387(4) . ?
C80 C81 1.396(4) . ?
C81 C82 1.388(4) . ?
C81 H81 0.9400 . ?
C82 C83 1.371(5) . ?
C82 H82 0.9400 . ?
C83 C84 1.371(5) . ?
C83 O10 1.404(12) . ?
C83 O2A 1.41(4) . ?
C84 C85 1.371(4) . ?
C84 H84 0.9400 . ?
C85 H85 0.9400 . ?
C86 C87 1.368(6) . ?
C86 C91 1.380(7) . ?
C86 S4 1.763(5) . ?
C86 S1A 1.904(7) . ?
C87 C88 1.370(7) . ?
C87 S1A 2.284(8) . ?
C87 H87 0.9400 . ?
C88 C89 1.388(8) . ?
C88 H88 0.9400 . ?
C89 C90 1.354(7) . ?
C89 C92 1.515(8) . ?
C90 C91 1.358(7) . ?
C90 H90 0.9400 . ?
C91 H91 0.9400 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
S4 O12 1.366(11) . ?
S4 O11 1.427(4) . ?
S4 O10 1.508(12) . ?
S1A O2A 1.38(4) . ?
S1A O1A 1.406(13) . ?
S1A O3A 1.48(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
O2 S1 O3 119.59(18) . . ?
O2 S1 O1 110.54(15) . . ?
O3 S1 O1 102.65(15) . . ?
O2 S1 C18 109.44(18) . . ?
O3 S1 C18 109.67(17) . . ?
O1 S1 C18 103.65(15) . . ?
O5 S2 O6 120.56(16) . . ?
O5 S2 O4 103.22(14) . . ?
O6 S2 O4 109.51(13) . . ?
O5 S2 C40 110.49(16) . . ?
O6 S2 C40 108.09(16) . . ?
O4 S2 C40 103.62(13) . . ?
O8 S3 O7 120.46(16) . . ?
O8 S3 O9 103.12(13) . . ?
O7 S3 O9 109.76(14) . . ?
O8 S3 C63 110.12(15) . . ?
O7 S3 C63 108.54(15) . . ?
O9 S3 C63 103.45(13) . . ?
C15 O1 S1 122.0(2) . . ?
C37 O4 S2 117.43(18) . . ?
C60 O9 S3 117.67(18) . . ?
C1 N1 C4 106.7(2) . . ?
C1 N1 B1 132.7(2) . . ?
C4 N1 B1 120.6(2) . . ?
C27 N2 C24 107.3(2) . . ?
C27 N2 B1 129.3(2) . . ?
C24 N2 B1 123.3(2) . . ?
C4 N3 C24 119.8(2) . . ?
C50 N4 C47 107.6(2) . . ?
C50 N4 B2 129.1(2) . . ?
C47 N4 B2 123.2(2) . . ?
C73 N5 C47 120.0(2) . . ?
C70 N6 C73 106.9(2) . . ?
C70 N6 B2 132.1(2) . . ?
C73 N6 B2 120.9(2) . . ?
N1 C1 C2 109.1(2) . . ?
N1 C1 C12 127.9(2) . . ?
C2 C1 C12 123.0(2) . . ?
C3 C2 C1 108.9(2) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
C2 C3 C4 105.7(2) . . ?
C2 C3 C5 127.6(2) . . ?
C4 C3 C5 126.6(2) . . ?
N3 C4 N1 125.8(2) . . ?
N3 C4 C3 124.7(2) . . ?
N1 C4 C3 109.5(2) . . ?
C10 C5 C6 119.1(3) . . ?
C10 C5 C3 119.6(2) . . ?
C6 C5 C3 121.3(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C5 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
C16 C11 C12 121.5(3) . . ?
C16 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.3(2) . . ?
C13 C12 C1 125.0(2) . . ?
C11 C12 C1 117.7(2) . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 O1 116.3(3) . . ?
C14 C15 O1 122.0(3) . . ?
C11 C16 C15 119.4(3) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C22 C17 C18 118.9(4) . . ?
C22 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 S1 120.0(3) . . ?
C17 C18 S1 119.6(3) . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 118.2(4) . . ?
C20 C21 C23 120.9(4) . . ?
C22 C21 C23 120.9(4) . . ?
C17 C22 C21 121.3(3) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 N2 123.3(2) . . ?
N3 C24 C25 126.9(2) . . ?
N2 C24 C25 109.4(2) . . ?
C26 C25 C24 104.7(2) . . ?
C26 C25 C28 127.0(2) . . ?
C24 C25 C28 128.3(2) . . ?
C25 C26 C27 109.6(2) . . ?
C25 C26 H26 125.2 . . ?
C27 C26 H26 125.2 . . ?
N2 C27 C26 109.0(2) . . ?
N2 C27 C34 127.3(2) . . ?
C26 C27 C34 123.7(2) . . ?
C33 C28 C29 118.0(3) . . ?
C33 C28 C25 123.0(2) . . ?
C29 C28 C25 119.0(2) . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
C39 C34 C35 119.2(2) . . ?
C39 C34 C27 122.7(3) . . ?
C35 C34 C27 117.8(2) . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 118.2(3) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C38 C37 C36 122.1(2) . . ?
C38 C37 O4 117.8(3) . . ?
C36 C37 O4 120.1(3) . . ?
C37 C38 C39 119.5(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C34 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?
C41 C40 C45 120.7(3) . . ?
C41 C40 S2 119.5(2) . . ?
C45 C40 S2 119.8(3) . . ?
C40 C41 C42 118.6(3) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C43 C42 C41 121.3(3) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.6(4) . . ?
C42 C43 C46 120.1(4) . . ?
C44 C43 C46 120.3(4) . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 119.1(3) . . ?
C44 C45 H45 120.4 . . ?
C40 C45 H45 120.4 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 N4 123.4(2) . . ?
N5 C47 C48 127.2(2) . . ?
N4 C47 C48 109.0(2) . . ?
C49 C48 C47 105.0(2) . . ?
C49 C48 C51 127.2(2) . . ?
C47 C48 C51 127.6(2) . . ?
C48 C49 C50 109.3(2) . . ?
C48 C49 H49 125.4 . . ?
C50 C49 H49 125.4 . . ?
N4 C50 C49 108.9(2) . . ?
N4 C50 C57 127.4(2) . . ?
C49 C50 C57 123.6(2) . . ?
C52 C51 C56 118.2(3) . . ?
C52 C51 C48 123.4(2) . . ?
C56 C51 C48 118.4(2) . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.9(3) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 119.5(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.1(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C58 C57 C62 118.8(2) . . ?
C58 C57 C50 122.4(3) . . ?
C62 C57 C50 118.5(3) . . ?
C59 C58 C57 120.5(3) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 C58 118.7(3) . . ?
C60 C59 H59 120.7 . . ?
C58 C59 H59 120.7 . . ?
C61 C60 C59 122.4(3) . . ?
C61 C60 O9 120.6(3) . . ?
C59 C60 O9 116.9(3) . . ?
C60 C61 C62 118.1(3) . . ?
C60 C61 H61 121.0 . . ?
C62 C61 H61 121.0 . . ?
C61 C62 C57 121.4(3) . . ?
C61 C62 H62 119.3 . . ?
C57 C62 H62 119.3 . . ?
C68 C63 C64 120.3(3) . . ?
C68 C63 S3 120.3(2) . . ?
C64 C63 S3 119.4(2) . . ?
C65 C64 C63 118.5(3) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C64 C65 C66 121.9(3) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C67 118.4(4) . . ?
C65 C66 C69 120.7(4) . . ?
C67 C66 C69 120.8(4) . . ?
C68 C67 C66 121.2(3) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C63 119.6(3) . . ?
C67 C68 H68 120.2 . . ?
C63 C68 H68 120.2 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N6 C70 C71 108.9(2) . . ?
N6 C70 C80 128.1(2) . . ?
C71 C70 C80 123.0(2) . . ?
C72 C71 C70 108.7(2) . . ?
C72 C71 H71 125.7 . . ?
C70 C71 H71 125.7 . . ?
C71 C72 C73 106.2(2) . . ?
C71 C72 C74 126.7(2) . . ?
C73 C72 C74 127.1(2) . . ?
N5 C73 N6 125.6(2) . . ?
N5 C73 C72 125.1(2) . . ?
N6 C73 C72 109.3(2) . . ?
C75 C74 C79 118.9(3) . . ?
C75 C74 C72 120.1(2) . . ?
C79 C74 C72 120.9(2) . . ?
C76 C75 C74 121.1(3) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C75 C76 C77 119.7(3) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C78 C77 C76 119.8(3) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 H77 120.1 . . ?
C77 C78 C79 120.5(3) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C78 C79 C74 119.9(3) . . ?
C78 C79 H79 120.0 . . ?
C74 C79 H79 120.0 . . ?
C85 C80 C81 117.0(3) . . ?
C85 C80 C70 118.1(2) . . ?
C81 C80 C70 124.9(2) . . ?
C82 C81 C80 121.4(3) . . ?
C82 C81 H81 119.3 . . ?
C80 C81 H81 119.3 . . ?
C83 C82 C81 119.1(3) . . ?
C83 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
C82 C83 C84 121.0(3) . . ?
C82 C83 O10 118.4(5) . . ?
C84 C83 O10 120.5(5) . . ?
C82 C83 O2A 129.2(15) . . ?
C84 C83 O2A 109.4(13) . . ?
C83 C84 C85 119.3(3) . . ?
C83 C84 H84 120.3 . . ?
C85 C84 H84 120.3 . . ?
C84 C85 C80 122.2(3) . . ?
C84 C85 H85 118.9 . . ?
C80 C85 H85 118.9 . . ?
C87 C86 C91 119.2(5) . . ?
C87 C86 S4 124.7(4) . . ?
C91 C86 S4 116.1(4) . . ?
C87 C86 S1A 86.9(4) . . ?
C91 C86 S1A 153.5(4) . . ?
C86 C87 C88 120.1(4) . . ?
C86 C87 S1A 56.3(3) . . ?
C88 C87 S1A 174.2(3) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
S1A C87 H87 63.8 . . ?
C87 C88 C89 120.6(4) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.7 . . ?
C90 C89 C88 118.4(5) . . ?
C90 C89 C92 122.5(6) . . ?
C88 C89 C92 119.2(6) . . ?
C89 C90 C91 121.7(5) . . ?
C89 C90 H90 119.2 . . ?
C91 C90 H90 119.2 . . ?
C90 C91 C86 120.1(4) . . ?
C90 C91 H91 119.9 . . ?
C86 C91 H91 119.9 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F2 B1 F1 109.8(2) . . ?
F2 B1 N2 108.8(2) . . ?
F1 B1 N2 111.0(2) . . ?
F2 B1 N1 112.5(2) . . ?
F1 B1 N1 108.4(2) . . ?
N2 B1 N1 106.4(2) . . ?
F3 B2 F4 110.2(2) . . ?
F3 B2 N4 108.5(2) . . ?
F4 B2 N4 110.6(2) . . ?
F3 B2 N6 112.3(2) . . ?
F4 B2 N6 108.9(2) . . ?
N4 B2 N6 106.2(2) . . ?
O12 S4 O11 119.4(7) . . ?
O12 S4 O10 108.6(7) . . ?
O11 S4 O10 105.3(4) . . ?
O12 S4 C86 107.6(8) . . ?
O11 S4 C86 111.1(2) . . ?
O10 S4 C86 103.6(6) . . ?
C83 O10 S4 127.4(8) . . ?
O2A S1A O1A 88.4(12) . . ?
O2A S1A O3A 115(3) . . ?
O1A S1A O3A 111.7(17) . . ?
O2A S1A C86 106.1(16) . . ?
O1A S1A C86 124.5(7) . . ?
O3A S1A C86 109.3(17) . . ?
O2A S1A C87 121(2) . . ?
O1A S1A C87 89.7(7) . . ?
O3A S1A C87 119.8(18) . . ?
C86 S1A C87 36.73(19) . . ?
S1A O2A C83 135(4) . . ?

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
O2 S1 O1 C15 56.5(3) . . . . ?
O3 S1 O1 C15 -174.9(3) . . . . ?
C18 S1 O1 C15 -60.7(3) . . . . ?
O5 S2 O4 C37 -179.0(2) . . . . ?
O6 S2 O4 C37 51.4(3) . . . . ?
C40 S2 O4 C37 -63.8(2) . . . . ?
O8 S3 O9 C60 -176.8(2) . . . . ?
O7 S3 O9 C60 53.6(3) . . . . ?
C63 S3 O9 C60 -62.0(2) . . . . ?
C4 N1 C1 C2 -1.9(3) . . . . ?
B1 N1 C1 C2 -179.7(3) . . . . ?
C4 N1 C1 C12 177.5(3) . . . . ?
B1 N1 C1 C12 -0.3(6) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
C12 C1 C2 C3 -179.3(3) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C1 C2 C3 C5 -177.4(3) . . . . ?
C24 N3 C4 N1 -4.2(5) . . . . ?
C24 N3 C4 C3 175.5(3) . . . . ?
C1 N1 C4 N3 -177.4(3) . . . . ?
B1 N1 C4 N3 0.8(5) . . . . ?
C1 N1 C4 C3 2.9(3) . . . . ?
B1 N1 C4 C3 -179.0(3) . . . . ?
C2 C3 C4 N3 177.5(3) . . . . ?
C5 C3 C4 N3 -3.5(5) . . . . ?
C2 C3 C4 N1 -2.8(4) . . . . ?
C5 C3 C4 N1 176.3(3) . . . . ?
C2 C3 C5 C10 -33.7(5) . . . . ?
C4 C3 C5 C10 147.5(3) . . . . ?
C2 C3 C5 C6 143.3(4) . . . . ?
C4 C3 C5 C6 -35.6(5) . . . . ?
C10 C5 C6 C7 0.4(5) . . . . ?
C3 C5 C6 C7 -176.5(3) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C8 C9 C10 C5 1.4(6) . . . . ?
C6 C5 C10 C9 -1.2(5) . . . . ?
C3 C5 C10 C9 175.9(3) . . . . ?
C16 C11 C12 C13 -0.7(5) . . . . ?
C16 C11 C12 C1 180.0(3) . . . . ?
N1 C1 C12 C13 7.6(5) . . . . ?
C2 C1 C12 C13 -173.1(3) . . . . ?
N1 C1 C12 C11 -173.2(3) . . . . ?
C2 C1 C12 C11 6.1(5) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C1 C12 C13 C14 179.0(3) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C13 C14 C15 O1 -174.6(3) . . . . ?
S1 O1 C15 C16 128.5(3) . . . . ?
S1 O1 C15 C14 -57.8(5) . . . . ?
C12 C11 C16 C15 0.7(6) . . . . ?
C14 C15 C16 C11 0.2(6) . . . . ?
O1 C15 C16 C11 174.0(3) . . . . ?
C22 C17 C18 C19 0.3(4) . . . . ?
C22 C17 C18 S1 -176.3(2) . . . . ?
O2 S1 C18 C19 0.9(3) . . . . ?
O3 S1 C18 C19 -132.2(3) . . . . ?
O1 S1 C18 C19 118.8(2) . . . . ?
O2 S1 C18 C17 177.4(2) . . . . ?
O3 S1 C18 C17 44.4(3) . . . . ?
O1 S1 C18 C17 -64.6(3) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
S1 C18 C19 C20 175.5(3) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C19 C20 C21 C22 1.8(5) . . . . ?
C19 C20 C21 C23 -178.2(4) . . . . ?
C18 C17 C22 C21 1.6(5) . . . . ?
C20 C21 C22 C17 -2.7(5) . . . . ?
C23 C21 C22 C17 177.4(4) . . . . ?
C4 N3 C24 N2 0.0(4) . . . . ?
C4 N3 C24 C25 -171.5(3) . . . . ?
C27 N2 C24 N3 -170.1(3) . . . . ?
B1 N2 C24 N3 7.6(5) . . . . ?
C27 N2 C24 C25 2.7(3) . . . . ?
B1 N2 C24 C25 -179.6(3) . . . . ?
N3 C24 C25 C26 169.5(3) . . . . ?
N2 C24 C25 C26 -3.0(3) . . . . ?
N3 C24 C25 C28 -11.8(5) . . . . ?
N2 C24 C25 C28 175.8(3) . . . . ?
C24 C25 C26 C27 2.2(3) . . . . ?
C28 C25 C26 C27 -176.6(3) . . . . ?
C24 N2 C27 C26 -1.3(3) . . . . ?
B1 N2 C27 C26 -178.8(3) . . . . ?
C24 N2 C27 C34 -177.9(3) . . . . ?
B1 N2 C27 C34 4.6(5) . . . . ?
C25 C26 C27 N2 -0.6(4) . . . . ?
C25 C26 C27 C34 176.2(3) . . . . ?
C26 C25 C28 C33 -177.7(3) . . . . ?
C24 C25 C28 C33 3.8(5) . . . . ?
C26 C25 C28 C29 2.1(5) . . . . ?
C24 C25 C28 C29 -176.4(3) . . . . ?
C33 C28 C29 C30 1.1(6) . . . . ?
C25 C28 C29 C30 -178.7(4) . . . . ?
C28 C29 C30 C31 1.1(7) . . . . ?
C29 C30 C31 C32 -2.6(7) . . . . ?
C30 C31 C32 C33 1.8(6) . . . . ?
C31 C32 C33 C28 0.4(6) . . . . ?
C29 C28 C33 C32 -1.9(5) . . . . ?
C25 C28 C33 C32 177.9(3) . . . . ?
N2 C27 C34 C39 43.6(5) . . . . ?
C26 C27 C34 C39 -132.6(3) . . . . ?
N2 C27 C34 C35 -143.2(3) . . . . ?
C26 C27 C34 C35 40.7(4) . . . . ?
C39 C34 C35 C36 2.5(5) . . . . ?
C27 C34 C35 C36 -171.0(3) . . . . ?
C34 C35 C36 C37 1.3(5) . . . . ?
C35 C36 C37 C38 -4.4(5) . . . . ?
C35 C36 C37 O4 177.4(3) . . . . ?
S2 O4 C37 C38 108.7(3) . . . . ?
S2 O4 C37 C36 -73.0(3) . . . . ?
C36 C37 C38 C39 3.5(5) . . . . ?
O4 C37 C38 C39 -178.2(3) . . . . ?
C37 C38 C39 C34 0.5(5) . . . . ?
C35 C34 C39 C38 -3.4(4) . . . . ?
C27 C34 C39 C38 169.8(3) . . . . ?
O5 S2 C40 C41 -145.8(2) . . . . ?
O6 S2 C40 C41 -11.9(3) . . . . ?
O4 S2 C40 C41 104.2(2) . . . . ?
O5 S2 C40 C45 34.7(3) . . . . ?
O6 S2 C40 C45 168.6(2) . . . . ?
O4 S2 C40 C45 -75.3(2) . . . . ?
C45 C40 C41 C42 -1.3(4) . . . . ?
S2 C40 C41 C42 179.2(2) . . . . ?
C40 C41 C42 C43 1.7(5) . . . . ?
C41 C42 C43 C44 -1.6(5) . . . . ?
C41 C42 C43 C46 179.9(3) . . . . ?
C42 C43 C44 C45 1.0(5) . . . . ?
C46 C43 C44 C45 179.5(3) . . . . ?
C43 C44 C45 C40 -0.6(5) . . . . ?
C41 C40 C45 C44 0.8(4) . . . . ?
S2 C40 C45 C44 -179.7(2) . . . . ?
C73 N5 C47 N4 0.7(5) . . . . ?
C73 N5 C47 C48 -171.7(3) . . . . ?
C50 N4 C47 N5 -171.2(3) . . . . ?
B2 N4 C47 N5 6.7(5) . . . . ?
C50 N4 C47 C48 2.4(3) . . . . ?
B2 N4 C47 C48 -179.7(3) . . . . ?
N5 C47 C48 C49 169.9(3) . . . . ?
N4 C47 C48 C49 -3.4(3) . . . . ?
N5 C47 C48 C51 -13.0(5) . . . . ?
N4 C47 C48 C51 173.8(3) . . . . ?
C47 C48 C49 C50 3.1(3) . . . . ?
C51 C48 C49 C50 -174.1(3) . . . . ?
C47 N4 C50 C49 -0.4(3) . . . . ?
B2 N4 C50 C49 -178.2(3) . . . . ?
C47 N4 C50 C57 -177.4(3) . . . . ?
B2 N4 C50 C57 4.8(5) . . . . ?
C48 C49 C50 N4 -1.8(4) . . . . ?
C48 C49 C50 C57 175.4(3) . . . . ?
C49 C48 C51 C52 -171.6(3) . . . . ?
C47 C48 C51 C52 11.8(5) . . . . ?
C49 C48 C51 C56 9.6(5) . . . . ?
C47 C48 C51 C56 -166.9(3) . . . . ?
C56 C51 C52 C53 -1.7(5) . . . . ?
C48 C51 C52 C53 179.5(3) . . . . ?
C51 C52 C53 C54 0.8(6) . . . . ?
C52 C53 C54 C55 0.8(6) . . . . ?
C53 C54 C55 C56 -1.5(6) . . . . ?
C54 C55 C56 C51 0.6(6) . . . . ?
C52 C51 C56 C55 1.0(5) . . . . ?
C48 C51 C56 C55 179.8(3) . . . . ?
N4 C50 C57 C58 43.3(4) . . . . ?
C49 C50 C57 C58 -133.3(3) . . . . ?
N4 C50 C57 C62 -143.3(3) . . . . ?
C49 C50 C57 C62 40.1(4) . . . . ?
C62 C57 C58 C59 -3.4(4) . . . . ?
C50 C57 C58 C59 169.9(3) . . . . ?
C57 C58 C59 C60 1.2(5) . . . . ?
C58 C59 C60 C61 2.3(5) . . . . ?
C58 C59 C60 O9 -179.6(3) . . . . ?
S3 O9 C60 C61 -70.0(3) . . . . ?
S3 O9 C60 C59 111.9(3) . . . . ?
C59 C60 C61 C62 -3.5(5) . . . . ?
O9 C60 C61 C62 178.5(3) . . . . ?
C60 C61 C62 C57 1.2(5) . . . . ?
C58 C57 C62 C61 2.2(4) . . . . ?
C50 C57 C62 C61 -171.4(3) . . . . ?
O8 S3 C63 C68 34.9(3) . . . . ?
O7 S3 C63 C68 168.7(2) . . . . ?
O9 S3 C63 C68 -74.8(3) . . . . ?
O8 S3 C63 C64 -145.5(2) . . . . ?
O7 S3 C63 C64 -11.7(3) . . . . ?
O9 S3 C63 C64 104.9(2) . . . . ?
C68 C63 C64 C65 -1.3(5) . . . . ?
S3 C63 C64 C65 179.0(2) . . . . ?
C63 C64 C65 C66 1.0(5) . . . . ?
C64 C65 C66 C67 -0.3(5) . . . . ?
C64 C65 C66 C69 -178.5(4) . . . . ?
C65 C66 C67 C68 0.1(5) . . . . ?
C69 C66 C67 C68 178.2(4) . . . . ?
C66 C67 C68 C63 -0.4(5) . . . . ?
C64 C63 C68 C67 1.1(5) . . . . ?
S3 C63 C68 C67 -179.3(2) . . . . ?
C73 N6 C70 C71 -1.3(3) . . . . ?
B2 N6 C70 C71 -178.7(3) . . . . ?
C73 N6 C70 C80 179.8(3) . . . . ?
B2 N6 C70 C80 2.3(5) . . . . ?
N6 C70 C71 C72 0.5(4) . . . . ?
C80 C70 C71 C72 179.5(3) . . . . ?
C70 C71 C72 C73 0.5(4) . . . . ?
C70 C71 C72 C74 -176.9(3) . . . . ?
C47 N5 C73 N6 -3.9(5) . . . . ?
C47 N5 C73 C72 176.4(3) . . . . ?
C70 N6 C73 N5 -178.2(3) . . . . ?
B2 N6 C73 N5 -0.4(5) . . . . ?
C70 N6 C73 C72 1.6(3) . . . . ?
B2 N6 C73 C72 179.4(3) . . . . ?
C71 C72 C73 N5 178.5(3) . . . . ?
C74 C72 C73 N5 -4.2(5) . . . . ?
C71 C72 C73 N6 -1.3(4) . . . . ?
C74 C72 C73 N6 176.1(3) . . . . ?
C71 C72 C74 C75 -34.8(5) . . . . ?
C73 C72 C74 C75 148.3(3) . . . . ?
C71 C72 C74 C79 141.0(3) . . . . ?
C73 C72 C74 C79 -35.8(5) . . . . ?
C79 C74 C75 C76 0.0(5) . . . . ?
C72 C74 C75 C76 175.9(3) . . . . ?
C74 C75 C76 C77 -0.1(5) . . . . ?
C75 C76 C77 C78 0.8(6) . . . . ?
C76 C77 C78 C79 -1.3(6) . . . . ?
C77 C78 C79 C74 1.1(6) . . . . ?
C75 C74 C79 C78 -0.5(5) . . . . ?
C72 C74 C79 C78 -176.4(3) . . . . ?
N6 C70 C80 C85 -179.5(3) . . . . ?
C71 C70 C80 C85 1.6(5) . . . . ?
N6 C70 C80 C81 0.2(5) . . . . ?
C71 C70 C80 C81 -178.6(4) . . . . ?
C85 C80 C81 C82 -1.4(6) . . . . ?
C70 C80 C81 C82 178.8(4) . . . . ?
C80 C81 C82 C83 1.5(7) . . . . ?
C81 C82 C83 C84 -0.9(6) . . . . ?
C81 C82 C83 O10 -176.5(8) . . . . ?
C81 C82 C83 O2A -173(3) . . . . ?
C82 C83 C84 C85 0.1(6) . . . . ?
O10 C83 C84 C85 175.7(7) . . . . ?
O2A C83 C84 C85 174(2) . . . . ?
C83 C84 C85 C80 0.0(6) . . . . ?
C81 C80 C85 C84 0.6(5) . . . . ?
C70 C80 C85 C84 -179.6(3) . . . . ?
C91 C86 C87 C88 -0.3(6) . . . . ?
S4 C86 C87 C88 -176.8(3) . . . . ?
S1A C86 C87 C88 174.7(4) . . . . ?
C91 C86 C87 S1A -174.9(4) . . . . ?
C86 C87 C88 C89 1.4(6) . . . . ?
C87 C88 C89 C90 -1.5(6) . . . . ?
C87 C88 C89 C92 177.6(4) . . . . ?
C88 C89 C90 C91 0.5(7) . . . . ?
C92 C89 C90 C91 -178.6(4) . . . . ?
C89 C90 C91 C86 0.7(6) . . . . ?
C87 C86 C91 C90 -0.8(6) . . . . ?
S4 C86 C91 C90 176.0(3) . . . . ?
S1A C86 C91 C90 -169.4(6) . . . . ?
C27 N2 B1 F2 46.3(4) . . . . ?
C24 N2 B1 F2 -130.8(3) . . . . ?
C27 N2 B1 F1 -74.6(4) . . . . ?
C24 N2 B1 F1 108.3(3) . . . . ?
C27 N2 B1 N1 167.7(3) . . . . ?
C24 N2 B1 N1 -9.4(4) . . . . ?
C1 N1 B1 F2 -57.9(4) . . . . ?
C4 N1 B1 F2 124.5(3) . . . . ?
C1 N1 B1 F1 63.6(4) . . . . ?
C4 N1 B1 F1 -114.0(3) . . . . ?
C1 N1 B1 N2 -176.9(3) . . . . ?
C4 N1 B1 N2 5.5(4) . . . . ?
C50 N4 B2 F3 47.1(4) . . . . ?
C47 N4 B2 F3 -130.3(3) . . . . ?
C50 N4 B2 F4 -73.9(4) . . . . ?
C47 N4 B2 F4 108.7(3) . . . . ?
C50 N4 B2 N6 168.0(3) . . . . ?
C47 N4 B2 N6 -9.4(4) . . . . ?
C70 N6 B2 F3 -58.0(4) . . . . ?
C73 N6 B2 F3 124.8(3) . . . . ?
C70 N6 B2 F4 64.3(4) . . . . ?
C73 N6 B2 F4 -112.8(3) . . . . ?
C70 N6 B2 N4 -176.5(3) . . . . ?
C73 N6 B2 N4 6.3(4) . . . . ?
C87 C86 S4 O12 44.9(7) . . . . ?
C91 C86 S4 O12 -131.8(6) . . . . ?
C87 C86 S4 O11 177.3(3) . . . . ?
C91 C86 S4 O11 0.7(3) . . . . ?
C87 C86 S4 O10 -70.1(5) . . . . ?
C91 C86 S4 O10 113.3(4) . . . . ?
C82 C83 O10 S4 -62.4(13) . . . . ?
C84 C83 O10 S4 121.9(8) . . . . ?
O12 S4 O10 C83 -163.3(12) . . . . ?
O11 S4 O10 C83 67.7(12) . . . . ?
C86 S4 O10 C83 -49.1(11) . . . . ?
O1A S1A O2A C83 -103(3) . . . . ?
O3A S1A O2A C83 144(3) . . . . ?
C86 S1A O2A C83 23(3) . . . . ?
C87 S1A O2A C83 -14(4) . . . . ?
C82 C83 O2A S1A -103(4) . . . . ?
C84 C83 O2A S1A 84(3) . . . . ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.103

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_G67_a
_database_code_depnum_ccdc_archive 'CCDC 2049236'
loop_
_audit_author_name
_audit_author_address
'Songyi Lee'
;Pukyong National University
South Korea
;
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        BDP-2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H44 B F2 N5 O6 S2'
_chemical_formula_weight         995.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0014 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0180 0.0106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1265 0.1256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   7.8870(16)
_cell_length_b                   42.104(8)
_cell_length_c                   14.974(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.65(3)
_cell_angle_gamma                90
_cell_volume                     4970.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    101061
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57458
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.444
_diffrn_reflns_theta_max         34.058
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16997
_reflns_number_gt                8565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16997
_refine_ls_number_parameters     653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1831
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.42375(7) 0.27901(2) 0.55414(5) 0.06793(19) Uani 1 1 d . . . . .
S2 S 0.54084(8) 0.39655(2) -0.09007(3) 0.06406(17) Uani 1 1 d . . . . .
F1 F 0.43087(12) 0.44147(3) 0.39741(6) 0.0476(3) Uani 1 1 d . . . . .
F2 F 0.69434(13) 0.42486(2) 0.36028(6) 0.0464(2) Uani 1 1 d . . . . .
O1 O 0.33058(15) 0.31053(3) 0.58611(10) 0.0537(3) Uani 1 1 d . . . . .
N1 N 0.76310(17) 0.50521(3) 0.48688(9) 0.0377(3) Uani 1 1 d . . . . .
N2 N 0.64094(18) 0.48074(3) 0.35499(8) 0.0388(3) Uani 1 1 d . . . . .
N3 N 0.65658(17) 0.45226(3) 0.50081(8) 0.0369(3) Uani 1 1 d . . . . .
N4 N 0.9428(7) 0.32297(7) 0.2322(2) 0.186(2) Uani 1 1 d . . . . .
N5 N 1.0275(2) 0.29397(4) 0.85524(13) 0.0636(5) Uani 1 1 d . . . . .
C1 C 0.8312(2) 0.49847(4) 0.69643(10) 0.0380(3) Uani 1 1 d . . . . .
O2 O 0.4362(2) 0.27998(4) 0.46026(14) 0.0832(6) Uani 1 1 d . . . . .
O3 O 0.3283(2) 0.25442(4) 0.59369(16) 0.0919(6) Uani 1 1 d . . . . .
O4 O 0.41016(19) 0.41151(4) -0.02290(9) 0.0683(4) Uani 1 1 d . . . . .
O5 O 0.6045(2) 0.42133(4) -0.14391(9) 0.0796(5) Uani 1 1 d . . . . .
O6 O 0.4489(3) 0.37161(5) -0.13191(10) 0.0882(6) Uani 1 1 d . . . . .
C2 C 0.9160(2) 0.52612(4) 0.67249(12) 0.0432(4) Uani 1 1 d . . . . .
H2 H 0.925239 0.531328 0.612471 0.052 Uiso 1 1 calc R U . . .
C12 C 1.0189(3) 0.61772(5) 0.38431(17) 0.0612(5) Uani 1 1 d . . . . .
H12 H 1.078561 0.636535 0.393762 0.073 Uiso 1 1 calc R U . . .
C13 C 1.0016(3) 0.60528(5) 0.30018(16) 0.0621(6) Uani 1 1 d . . . . .
H13 H 1.048846 0.615832 0.252348 0.075 Uiso 1 1 calc R U . . .
C14 C 0.9149(3) 0.57734(5) 0.28558(13) 0.0534(5) Uani 1 1 d . . . . .
H14 H 0.903864 0.569249 0.227916 0.064 Uiso 1 1 calc R U . . .
C15 C 0.8431(2) 0.56089(4) 0.35664(11) 0.0426(4) Uani 1 1 d . . . . .
C16 C 0.7548(2) 0.53085(4) 0.33869(11) 0.0403(4) Uani 1 1 d . . . . .
C17 C 0.7201(2) 0.50570(4) 0.40059(10) 0.0379(3) Uani 1 1 d . . . . .
C18 C 0.6282(2) 0.48918(4) 0.26661(10) 0.0418(4) Uani 1 1 d . . . . .
C19 C 0.6944(2) 0.51984(5) 0.25692(11) 0.0462(4) Uani 1 1 d . . . . .
H19 H 0.697324 0.531072 0.203500 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5544(2) 0.40040(4) 0.56775(10) 0.0385(4) Uani 1 1 d . . . . .
C21 C 0.5397(3) 0.38121(5) 0.49214(12) 0.0510(5) Uani 1 1 d . . . . .
H21 H 0.579929 0.388481 0.438075 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4659(3) 0.35147(5) 0.49649(13) 0.0548(5) Uani 1 1 d . . . . .
H22 H 0.453887 0.339048 0.445342 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4107(2) 0.34045(4) 0.57659(13) 0.0444(4) Uani 1 1 d . . . . .
C24 C 0.4235(2) 0.35859(4) 0.65264(12) 0.0461(4) Uani 1 1 d . . . . .
H24 H 0.385400 0.350819 0.706628 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4934(2) 0.38834(4) 0.64779(11) 0.0417(4) Uani 1 1 d . . . . .
H25 H 0.500457 0.400820 0.699005 0.050 Uiso 1 1 calc R U . . .
C26 C 0.5656(2) 0.46903(5) 0.19262(11) 0.0451(4) Uani 1 1 d . . . . .
C27 C 0.6101(3) 0.47701(5) 0.10566(11) 0.0524(5) Uani 1 1 d . . . . .
H27 H 0.674886 0.495120 0.096575 0.063 Uiso 1 1 calc R U . . .
C28 C 0.5603(3) 0.45868(5) 0.03281(12) 0.0588(5) Uani 1 1 d . . . . .
H28 H 0.588981 0.464520 -0.024711 0.071 Uiso 1 1 calc R U . . .
C29 C 0.4674(2) 0.43164(6) 0.04742(12) 0.0541(5) Uani 1 1 d . . . . .
C30 C 0.4180(3) 0.42339(6) 0.13135(13) 0.0600(5) Uani 1 1 d . . . . .
H30 H 0.353641 0.405195 0.139864 0.072 Uiso 1 1 calc R U . . .
C31 C 0.4649(3) 0.44233(6) 0.20302(12) 0.0572(5) Uani 1 1 d . . . . .
H31 H 0.428138 0.437085 0.259620 0.069 Uiso 1 1 calc R U . . .
C32 C 0.8618(3) 0.39758(6) -0.02916(17) 0.0711(6) Uani 1 1 d . . . . .
H32 H 0.874778 0.413289 -0.072079 0.085 Uiso 1 1 calc R U . . .
C33 C 0.7076(3) 0.38322(5) -0.01999(13) 0.0594(5) Uani 1 1 d . . . . .
C34 C 0.6840(4) 0.35886(5) 0.04543(15) 0.0717(7) Uani 1 1 d . . . . .
C35 C 0.5291(5) 0.34189(7) 0.05375(18) 0.0963(10) Uani 1 1 d . . . . .
H35 H 0.435003 0.346624 0.017323 0.116 Uiso 1 1 calc R U . . .
C36 C 0.5225(7) 0.31848(8) 0.1167(3) 0.1389(18) Uani 1 1 d . . . . .
H36 H 0.424114 0.306422 0.119984 0.167 Uiso 1 1 calc R U . . .
C37 C 0.6566(10) 0.31193(9) 0.1759(3) 0.173(3) Uani 1 1 d . . . . .
H37 H 0.644264 0.296178 0.218779 0.208 Uiso 1 1 calc R U . . .
C38 C 0.8061(8) 0.32810(7) 0.1726(2) 0.1398(18) Uani 1 1 d . . . . .
C39 C 0.8232(5) 0.35152(6) 0.10387(19) 0.0949(10) Uani 1 1 d . . . . .
C40 C 0.9816(5) 0.36661(8) 0.0900(3) 0.1123(13) Uani 1 1 d . . . . .
H40 H 1.074880 0.361128 0.126169 0.135 Uiso 1 1 calc R U . . .
C41 C 0.9997(4) 0.38868(8) 0.0258(3) 0.0959(10) Uani 1 1 d . . . . .
H41 H 1.104997 0.398067 0.018006 0.115 Uiso 1 1 calc R U . . .
C42 C 0.9683(12) 0.34848(12) 0.2998(4) 0.273(5) Uani 1 1 d . . . . .
H42A H 1.076460 0.345717 0.329846 0.409 Uiso 1 1 calc R U . . .
H42B H 0.880044 0.347432 0.342474 0.409 Uiso 1 1 calc R U . . .
H42C H 0.965055 0.368787 0.270606 0.409 Uiso 1 1 calc R U . . .
C43 C 0.9688(15) 0.29279(10) 0.2690(5) 0.313(6) Uani 1 1 d . . . . .
H43A H 1.078317 0.292013 0.298641 0.470 Uiso 1 1 calc R U . . .
H43B H 0.963552 0.277168 0.222290 0.470 Uiso 1 1 calc R U . . .
H43C H 0.882607 0.288455 0.311271 0.470 Uiso 1 1 calc R U . . .
C44 C 0.6279(2) 0.28255(5) 0.60301(17) 0.0574(5) Uani 1 1 d . . . . .
C45 C 0.7595(3) 0.28455(5) 0.54522(17) 0.0629(6) Uani 1 1 d . . . . .
H45 H 0.737780 0.284125 0.483856 0.075 Uiso 1 1 calc R U . . .
C46 C 0.9258(3) 0.28721(6) 0.57862(17) 0.0641(6) Uani 1 1 d . . . . .
H46 H 1.015506 0.288060 0.539692 0.077 Uiso 1 1 calc R U . . .
C47 C 0.9562(3) 0.28855(5) 0.66859(16) 0.0565(5) Uani 1 1 d . . . . .
H47 H 1.067630 0.289983 0.690279 0.068 Uiso 1 1 calc R U . . .
C48 C 0.8237(3) 0.28781(5) 0.72973(15) 0.0532(5) Uani 1 1 d . . . . .
C49 C 0.6537(3) 0.28388(5) 0.69763(17) 0.0571(5) Uani 1 1 d . . . . .
C50 C 0.5223(3) 0.28087(6) 0.7609(2) 0.0768(8) Uani 1 1 d . . . . .
H50 H 0.410426 0.278252 0.740992 0.092 Uiso 1 1 calc R U . . .
C51 C 0.5598(4) 0.28182(7) 0.8492(2) 0.0930(10) Uani 1 1 d . . . . .
H51 H 0.473142 0.279329 0.889404 0.112 Uiso 1 1 calc R U . . .
C52 C 0.7263(3) 0.28649(7) 0.88183(19) 0.0820(8) Uani 1 1 d . . . . .
H52 H 0.747788 0.287287 0.943185 0.098 Uiso 1 1 calc R U . . .
C53 C 0.8579(3) 0.28988(5) 0.82478(16) 0.0613(6) Uani 1 1 d . . . . .
C54 C 1.0985(4) 0.32559(6) 0.83931(17) 0.0761(7) Uani 1 1 d . . . . .
H54A H 1.219428 0.324935 0.848333 0.114 Uiso 1 1 calc R U . . .
H54B H 1.051014 0.340519 0.880109 0.114 Uiso 1 1 calc R U . . .
H54C H 1.071443 0.332018 0.779060 0.114 Uiso 1 1 calc R U . . .
C55 C 1.0659(4) 0.28453(8) 0.9478(2) 0.0974(10) Uani 1 1 d . . . . .
H55A H 1.186507 0.284356 0.958234 0.146 Uiso 1 1 calc R U . . .
H55B H 1.021203 0.263677 0.958053 0.146 Uiso 1 1 calc R U . . .
H55C H 1.014981 0.299363 0.987645 0.146 Uiso 1 1 calc R U . . .
C56 C 0.6892(2) 0.44706(4) 0.65015(10) 0.0388(4) Uani 1 1 d . . . . .
H56 H 0.684056 0.438299 0.707016 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9866(2) 0.54586(5) 0.73748(13) 0.0505(4) Uani 1 1 d . . . . .
H3 H 1.041962 0.564332 0.720759 0.061 Uiso 1 1 calc R U . . .
C4 C 0.9755(3) 0.53838(5) 0.82680(14) 0.0554(5) Uani 1 1 d . . . . .
H4 H 1.023407 0.551740 0.870052 0.066 Uiso 1 1 calc R U . . .
C5 C 0.8934(3) 0.51114(5) 0.85169(12) 0.0563(5) Uani 1 1 d . . . . .
H5 H 0.886278 0.506012 0.911870 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8214(3) 0.49134(5) 0.78743(11) 0.0484(4) Uani 1 1 d . . . . .
H6 H 0.765619 0.473010 0.804938 0.058 Uiso 1 1 calc R U . . .
C7 C 0.7551(2) 0.47632(4) 0.63092(10) 0.0367(3) Uani 1 1 d . . . . .
C8 C 0.7308(2) 0.47997(4) 0.53547(10) 0.0359(3) Uani 1 1 d . . . . .
C9 C 0.6303(2) 0.43219(4) 0.57029(10) 0.0368(3) Uani 1 1 d . . . . .
C10 C 0.8599(2) 0.57393(4) 0.44200(12) 0.0479(4) Uani 1 1 d . . . . .
H10 H 0.812384 0.563652 0.490232 0.057 Uiso 1 1 calc R U . . .
C11 C 0.9472(3) 0.60216(5) 0.45516(15) 0.0569(5) Uani 1 1 d . . . . .
H11 H 0.957709 0.610737 0.512294 0.068 Uiso 1 1 calc R U . . .
B1 B 0.6013(2) 0.44872(5) 0.40115(11) 0.0389(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.413(2) . ?
S1 O3 1.4196(19) . ?
S1 O1 1.5968(14) . ?
S1 C44 1.755(2) . ?
S2 O6 1.4125(16) . ?
S2 O5 1.4191(17) . ?
S2 O4 1.5907(17) . ?
S2 C33 1.751(3) . ?
F1 B1 1.378(2) . ?
F2 B1 1.396(2) . ?
O1 C23 1.418(2) . ?
N1 C8 1.317(2) . ?
N1 C17 1.326(2) . ?
N2 C18 1.371(2) . ?
N2 C17 1.391(2) . ?
N2 B1 1.551(2) . ?
N3 C9 1.361(2) . ?
N3 C8 1.399(2) . ?
N3 B1 1.550(2) . ?
N4 C38 1.397(5) . ?
N4 C43 1.398(5) . ?
N4 C42 1.485(5) . ?
N5 C53 1.411(3) . ?
N5 C55 1.464(3) . ?
N5 C54 1.466(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.400(2) . ?
C1 C7 1.469(2) . ?
O4 C29 1.415(2) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C12 C13 1.367(3) . ?
C12 C11 1.382(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(3) . ?
C14 H14 0.9300 . ?
C15 C10 1.394(3) . ?
C15 C16 1.465(3) . ?
C16 C19 1.381(2) . ?
C16 C17 1.439(2) . ?
C18 C19 1.402(3) . ?
C18 C26 1.470(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(2) . ?
C20 C25 1.400(2) . ?
C20 C9 1.466(2) . ?
C21 C22 1.383(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(3) . ?
C24 C25 1.371(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.388(3) . ?
C26 C27 1.399(2) . ?
C27 C28 1.384(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(3) . ?
C30 C31 1.379(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.368(3) . ?
C32 C41 1.396(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.434(3) . ?
C34 C39 1.418(4) . ?
C34 C35 1.424(4) . ?
C35 C36 1.366(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.364(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.434(5) . ?
C39 C40 1.422(5) . ?
C40 C41 1.348(5) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.373(3) . ?
C44 C49 1.427(3) . ?
C45 C46 1.395(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.363(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.409(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.421(3) . ?
C48 C53 1.444(3) . ?
C49 C50 1.430(3) . ?
C50 C51 1.347(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.402(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.371(3) . ?
C52 H52 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C7 1.371(2) . ?
C56 C9 1.416(2) . ?
C56 H56 0.9300 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.445(2) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?

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
O2 S1 O3 119.28(12) . . ?
O2 S1 O1 108.68(10) . . ?
O3 S1 O1 103.12(10) . . ?
O2 S1 C44 108.85(12) . . ?
O3 S1 C44 112.27(12) . . ?
O1 S1 C44 103.23(9) . . ?
O6 S2 O5 118.70(10) . . ?
O6 S2 O4 103.94(10) . . ?
O5 S2 O4 108.33(11) . . ?
O6 S2 C33 113.26(12) . . ?
O5 S2 C33 107.69(11) . . ?
O4 S2 C33 103.72(9) . . ?
C23 O1 S1 119.85(11) . . ?
C8 N1 C17 120.16(14) . . ?
C18 N2 C17 107.30(14) . . ?
C18 N2 B1 130.18(14) . . ?
C17 N2 B1 122.09(13) . . ?
C9 N3 C8 107.80(13) . . ?
C9 N3 B1 129.17(14) . . ?
C8 N3 B1 122.74(14) . . ?
C38 N4 C43 119.6(5) . . ?
C38 N4 C42 114.3(4) . . ?
C43 N4 C42 112.0(4) . . ?
C53 N5 C55 116.1(2) . . ?
C53 N5 C54 114.88(17) . . ?
C55 N5 C54 109.3(2) . . ?
C2 C1 C6 118.02(15) . . ?
C2 C1 C7 123.23(15) . . ?
C6 C1 C7 118.73(16) . . ?
C29 O4 S2 120.61(13) . . ?
C3 C2 C1 120.43(17) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 120.77(19) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C14 118.11(18) . . ?
C10 C15 C16 122.73(16) . . ?
C14 C15 C16 119.17(17) . . ?
C19 C16 C17 104.90(16) . . ?
C19 C16 C15 127.04(16) . . ?
C17 C16 C15 127.98(15) . . ?
N1 C17 N2 124.40(15) . . ?
N1 C17 C16 126.21(16) . . ?
N2 C17 C16 109.31(14) . . ?
N2 C18 C19 108.74(15) . . ?
N2 C18 C26 126.28(17) . . ?
C19 C18 C26 124.88(15) . . ?
C16 C19 C18 109.71(15) . . ?
C16 C19 H19 125.1 . . ?
C18 C19 H19 125.1 . . ?
C21 C20 C25 117.55(17) . . ?
C21 C20 C9 125.12(16) . . ?
C25 C20 C9 117.33(14) . . ?
C22 C21 C20 120.83(17) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.54(17) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.38(17) . . ?
C22 C23 O1 122.89(17) . . ?
C24 C23 O1 115.68(17) . . ?
C25 C24 C23 118.98(17) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C20 121.70(16) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C31 C26 C27 117.30(17) . . ?
C31 C26 C18 124.34(16) . . ?
C27 C26 C18 118.36(18) . . ?
C28 C27 C26 121.8(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 118.49(17) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C28 121.48(18) . . ?
C30 C29 O4 115.95(19) . . ?
C28 C29 O4 122.51(17) . . ?
C29 C30 C31 119.4(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C26 121.49(18) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C33 C32 C41 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C41 C32 H32 119.9 . . ?
C32 C33 C34 121.2(2) . . ?
C32 C33 S2 116.92(19) . . ?
C34 C33 S2 121.88(18) . . ?
C39 C34 C35 119.2(3) . . ?
C39 C34 C33 117.6(3) . . ?
C35 C34 C33 123.2(3) . . ?
C36 C35 C34 118.2(4) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C35 C36 C37 122.7(4) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C38 C37 C36 121.4(4) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 N4 123.4(4) . . ?
C37 C38 C39 117.9(4) . . ?
N4 C38 C39 118.6(5) . . ?
C34 C39 C40 118.7(3) . . ?
C34 C39 C38 120.4(4) . . ?
C40 C39 C38 120.8(4) . . ?
C41 C40 C39 121.6(3) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C32 120.6(3) . . ?
C40 C41 H41 119.7 . . ?
C32 C41 H41 119.7 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 122.3(2) . . ?
C45 C44 S1 116.32(19) . . ?
C49 C44 S1 121.38(16) . . ?
C44 C45 C46 120.0(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 119.6(2) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 121.9(2) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C49 119.5(2) . . ?
C47 C48 C53 121.21(19) . . ?
C49 C48 C53 119.23(19) . . ?
C48 C49 C44 116.57(19) . . ?
C48 C49 C50 118.8(2) . . ?
C44 C49 C50 124.7(2) . . ?
C51 C50 C49 120.3(2) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 121.6(2) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C53 C52 C51 121.0(3) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 N5 122.6(2) . . ?
C52 C53 C48 119.0(2) . . ?
N5 C53 C48 118.33(19) . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C55 H55A 109.5 . . ?
N5 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N5 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C7 C56 C9 109.70(14) . . ?
C7 C56 H56 125.1 . . ?
C9 C56 H56 125.1 . . ?
C4 C3 C2 120.61(19) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.82(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.12(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.00(18) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C56 C7 C8 105.26(14) . . ?
C56 C7 C1 125.48(14) . . ?
C8 C7 C1 129.27(15) . . ?
N1 C8 N3 123.62(14) . . ?
N1 C8 C7 127.60(15) . . ?
N3 C8 C7 108.70(14) . . ?
N3 C9 C56 108.51(15) . . ?
N3 C9 C20 128.18(14) . . ?
C56 C9 C20 123.32(14) . . ?
C11 C10 C15 120.16(18) . . ?
C11 C10 H10 119.9 . . ?
C15 C10 H10 119.9 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
F1 B1 F2 110.31(15) . . ?
F1 B1 N3 107.92(13) . . ?
F2 B1 N3 110.74(14) . . ?
F1 B1 N2 112.56(15) . . ?
F2 B1 N2 108.36(13) . . ?
N3 B1 N2 106.91(14) . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.048

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_G64_a
_database_code_depnum_ccdc_archive 'CCDC 2064541'
loop_
_audit_author_name
_audit_author_address
'Songyi Lee'
;Pukyong National University
South Korea
;
_audit_update_record             
;
2021-02-23 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H26 B F2 N7 O14 S2'
_chemical_formula_weight         989.65

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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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'

_cell_length_a                   17.300(4)
_cell_length_b                   26.810(6)
_cell_length_c                   9.422(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.391(4)
_cell_angle_gamma                90
_cell_volume                     4268.3(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    2574
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.68

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.214
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5830
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52201
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.424
_diffrn_reflns_theta_max         24.592
_diffrn_reflns_theta_full        24.592
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7149
_reflns_number_gt                4632
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+2.5127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7149
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.4052(2) 0.70054(14) 0.7702(4) 0.0295(9) Uani 1 1 d . . . . .
C2 C 0.17979(19) 0.80321(12) 0.8991(4) 0.0299(8) Uani 1 1 d . . . . .
C3 C 0.1309(2) 0.84089(13) 0.8295(4) 0.0389(9) Uani 1 1 d . . . . .
H3 H 0.146591 0.859818 0.755186 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0596(2) 0.85113(15) 0.8675(5) 0.0522(11) Uani 1 1 d . . . . .
H4 H 0.026755 0.877149 0.819696 0.063 Uiso 1 1 calc R U . . .
C5 C 0.0360(2) 0.82341(16) 0.9753(5) 0.0587(12) Uani 1 1 d . . . . .
H5 H -0.013217 0.830123 1.000839 0.070 Uiso 1 1 calc R U . . .
C6 C 0.0840(2) 0.78650(15) 1.0443(5) 0.0529(11) Uani 1 1 d . . . . .
H6 H 0.068417 0.768000 1.119556 0.064 Uiso 1 1 calc R U . . .
C7 C 0.1548(2) 0.77569(14) 1.0062(4) 0.0412(10) Uani 1 1 d . . . . .
H7 H 0.186828 0.749226 1.053442 0.049 Uiso 1 1 calc R U . . .
C8 C 0.25441(19) 0.79215(11) 0.8561(4) 0.0282(8) Uani 1 1 d . . . . .
C9 C 0.3058(2) 0.82386(12) 0.8088(4) 0.0313(8) Uani 1 1 d . . . . .
H9 H 0.298639 0.858774 0.794483 0.038 Uiso 1 1 calc R U . . .
C10 C 0.37092(19) 0.79620(12) 0.7849(4) 0.0285(8) Uani 1 1 d . . . . .
C11 C 0.28762(19) 0.74348(12) 0.8514(3) 0.0261(8) Uani 1 1 d . . . . .
C12 C 0.28310(19) 0.65842(11) 0.8384(3) 0.0250(8) Uani 1 1 d . . . . .
C13 C 0.25487(18) 0.61005(11) 0.8629(3) 0.0251(8) Uani 1 1 d . . . . .
C14 C 0.30796(18) 0.57750(12) 0.8217(3) 0.0266(8) Uani 1 1 d . . . . .
H14 H 0.306206 0.542175 0.828406 0.032 Uiso 1 1 calc R U . . .
C15 C 0.36467(19) 0.60471(11) 0.7687(3) 0.0249(8) Uani 1 1 d . . . . .
C16 C 0.18396(19) 0.59752(12) 0.9173(3) 0.0279(8) Uani 1 1 d . . . . .
C17 C 0.1785(2) 0.55115(12) 0.9816(4) 0.0340(9) Uani 1 1 d . . . . .
H17 H 0.220985 0.528070 0.990872 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1117(2) 0.53865(14) 1.0317(4) 0.0416(10) Uani 1 1 d . . . . .
H18 H 0.108950 0.507221 1.076951 0.050 Uiso 1 1 calc R U . . .
C19 C 0.0487(2) 0.57140(14) 1.0167(4) 0.0431(10) Uani 1 1 d . . . . .
H19 H 0.002571 0.562393 1.050133 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0534(2) 0.61694(14) 0.9532(4) 0.0443(10) Uani 1 1 d . . . . .
H20 H 0.010243 0.639533 0.942883 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1205(2) 0.63045(13) 0.9038(4) 0.0391(9) Uani 1 1 d . . . . .
H21 H 0.123128 0.662249 0.860627 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4431(2) 0.81803(11) 0.7542(4) 0.0277(8) Uani 1 1 d . . . . .
C23 C 0.5181(2) 0.79967(12) 0.8148(4) 0.0315(8) Uani 1 1 d . . . . .
H23 H 0.523105 0.769389 0.868370 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5852(2) 0.82473(12) 0.7983(4) 0.0307(8) Uani 1 1 d . . . . .
H24 H 0.636252 0.811912 0.839797 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5770(2) 0.86872(12) 0.7206(3) 0.0273(8) Uani 1 1 d . . . . .
C26 C 0.5041(2) 0.88786(12) 0.6556(3) 0.0293(8) Uani 1 1 d . . . . .
H26 H 0.499735 0.917847 0.600790 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4374(2) 0.86201(12) 0.6727(4) 0.0316(8) Uani 1 1 d . . . . .
H27 H 0.386523 0.874428 0.628101 0.038 Uiso 1 1 calc R U . . .
C28 C 0.69142(19) 0.87299(11) 0.4854(3) 0.0243(7) Uani 1 1 d . . . . .
C29 C 0.6310(2) 0.85913(12) 0.3707(3) 0.0308(8) Uani 1 1 d . . . . .
H29 H 0.580261 0.874046 0.359860 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6441(2) 0.82363(12) 0.2716(4) 0.0354(9) Uani 1 1 d . . . . .
H30 H 0.602245 0.812785 0.195242 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7188(2) 0.80461(12) 0.2867(4) 0.0327(9) Uani 1 1 d . . . . .
C32 C 0.7802(2) 0.81697(12) 0.3991(4) 0.0315(8) Uani 1 1 d . . . . .
H32 H 0.831477 0.803105 0.406560 0.038 Uiso 1 1 calc R U . . .
C33 C 0.76474(19) 0.85034(12) 0.5011(4) 0.0282(8) Uani 1 1 d . . . . .
C34 C 0.42932(18) 0.58314(11) 0.7107(3) 0.0240(7) Uani 1 1 d . . . . .
C35 C 0.46248(19) 0.53812(11) 0.7689(4) 0.0271(8) Uani 1 1 d . . . . .
H35 H 0.441925 0.522359 0.843208 0.032 Uiso 1 1 calc R U . . .
C36 C 0.52401(19) 0.51600(11) 0.7215(3) 0.0259(8) Uani 1 1 d . . . . .
H36 H 0.546151 0.485443 0.762272 0.031 Uiso 1 1 calc R U . . .
C37 C 0.55274(19) 0.53945(12) 0.6130(3) 0.0256(8) Uani 1 1 d . . . . .
C38 C 0.51953(19) 0.58238(12) 0.5478(3) 0.0274(8) Uani 1 1 d . . . . .
H38 H 0.539238 0.597133 0.470963 0.033 Uiso 1 1 calc R U . . .
C39 C 0.45739(19) 0.60378(11) 0.5950(3) 0.0274(8) Uani 1 1 d . . . . .
H39 H 0.433140 0.632983 0.548363 0.033 Uiso 1 1 calc R U . . .
C40 C 0.76222(18) 0.50339(12) 0.5576(3) 0.0254(8) Uani 1 1 d . . . . .
C41 C 0.7867(2) 0.45741(12) 0.5164(4) 0.0319(8) Uani 1 1 d . . . . .
H41 H 0.761543 0.427925 0.539374 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8473(2) 0.45387(13) 0.4422(4) 0.0347(9) Uani 1 1 d . . . . .
H42 H 0.864101 0.422361 0.413882 0.042 Uiso 1 1 calc R U . . .
C43 C 0.88255(19) 0.49717(14) 0.4104(3) 0.0316(8) Uani 1 1 d . . . . .
C44 C 0.8606(2) 0.54341(13) 0.4499(4) 0.0345(9) Uani 1 1 d . . . . .
H44 H 0.886417 0.572649 0.426850 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8004(2) 0.54637(12) 0.5235(3) 0.0291(8) Uani 1 1 d . . . . .
N46 N 0.25253(15) 0.70125(9) 0.8709(3) 0.0274(6) Uani 1 1 d . . . . .
N47 N 0.34977(15) 0.65469(9) 0.7782(3) 0.0246(6) Uani 1 1 d . . . . .
N48 N 0.35927(16) 0.74703(9) 0.8078(3) 0.0267(6) Uani 1 1 d . . . . .
N49 N 0.82943(19) 0.85962(11) 0.6274(4) 0.0449(8) Uani 1 1 d . . . . .
N50 N 0.95020(19) 0.49322(15) 0.3387(3) 0.0453(8) Uani 1 1 d . . . . .
O53 O 0.61601(12) 0.51867(8) 0.5590(2) 0.0301(5) Uani 1 1 d . . . . .
O54 O 0.71487(13) 0.53897(8) 0.7824(2) 0.0341(6) Uani 1 1 d . . . . .
O55 O 0.68428(14) 0.45206(8) 0.7130(3) 0.0377(6) Uani 1 1 d . . . . .
O56 O 0.64903(13) 0.89570(8) 0.7298(2) 0.0306(6) Uani 1 1 d . . . . .
O57 O 0.60660(13) 0.94994(8) 0.5184(2) 0.0331(6) Uani 1 1 d . . . . .
O58 O 0.74367(13) 0.94781(8) 0.6567(2) 0.0347(6) Uani 1 1 d . . . . .
N59 N 0.7349(2) 0.76931(11) 0.1763(4) 0.0469(9) Uani 1 1 d . . . . .
N60 N 0.7782(2) 0.59684(11) 0.5618(3) 0.0404(8) Uani 1 1 d . . . . .
O61 O 0.81424(17) 0.85584(10) 0.7466(3) 0.0527(7) Uani 1 1 d . . . . .
O62 O 0.89417(18) 0.86864(15) 0.6036(4) 0.0905(12) Uani 1 1 d . . . . .
O63 O 0.8028(2) 0.75526(11) 0.1874(3) 0.0669(9) Uani 1 1 d . . . . .
O64 O 0.6792(2) 0.75629(11) 0.0809(3) 0.0668(9) Uani 1 1 d . . . . .
O65 O 0.70869(17) 0.60661(9) 0.5457(3) 0.0453(7) Uani 1 1 d . . . . .
O66 O 0.83216(19) 0.62586(11) 0.6050(4) 0.0759(10) Uani 1 1 d . . . . .
O67 O 0.97333(19) 0.53155(12) 0.2925(3) 0.0709(10) Uani 1 1 d . . . . .
O68 O 0.98056(16) 0.45241(12) 0.3334(3) 0.0559(8) Uani 1 1 d . . . . .
S69 S 0.67235(5) 0.92259(3) 0.59640(9) 0.0278(2) Uani 1 1 d . . . . .
S70 S 0.69356(5) 0.50239(3) 0.67230(9) 0.0286(2) Uani 1 1 d . . . . .
F71 F 0.47476(11) 0.69291(7) 0.8704(2) 0.0465(6) Uani 1 1 d . . . . .
F72 F 0.41965(14) 0.70779(7) 0.6341(2) 0.0506(6) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 F72 1.372(4) . ?
B1 F71 1.376(4) . ?
B1 N48 1.559(4) . ?
B1 N47 1.571(4) . ?
C2 C3 1.388(5) . ?
C2 C7 1.391(5) . ?
C2 C8 1.464(4) . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.372(4) . ?
C8 C11 1.430(4) . ?
C9 C10 1.406(4) . ?
C9 H9 0.9500 . ?
C10 N48 1.358(4) . ?
C10 C22 1.464(4) . ?
C11 N46 1.316(4) . ?
C11 N48 1.390(4) . ?
C12 N46 1.327(4) . ?
C12 N47 1.394(4) . ?
C12 C13 1.422(4) . ?
C13 C14 1.381(4) . ?
C13 C16 1.467(4) . ?
C14 C15 1.398(4) . ?
C14 H14 0.9500 . ?
C15 N47 1.371(4) . ?
C15 C34 1.465(4) . ?
C16 C21 1.393(5) . ?
C16 C17 1.395(4) . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.389(5) . ?
C22 C27 1.399(4) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(5) . ?
C25 O56 1.427(4) . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.383(4) . ?
C28 C33 1.385(4) . ?
C28 S69 1.766(3) . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(5) . ?
C31 N59 1.476(4) . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C33 N49 1.469(4) . ?
C34 C35 1.397(4) . ?
C34 C39 1.400(4) . ?
C35 C36 1.374(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(4) . ?
C37 O53 1.417(4) . ?
C38 C39 1.374(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.386(4) . ?
C40 C45 1.399(4) . ?
C40 S70 1.769(3) . ?
C41 C42 1.382(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(5) . ?
C43 N50 1.475(4) . ?
C44 C45 1.372(5) . ?
C44 H44 0.9500 . ?
C45 N60 1.472(4) . ?
N49 O61 1.212(4) . ?
N49 O62 1.212(4) . ?
N50 O67 1.217(4) . ?
N50 O68 1.219(4) . ?
O53 S70 1.586(2) . ?
O54 S70 1.418(2) . ?
O55 S70 1.421(2) . ?
O56 S69 1.575(2) . ?
O57 S69 1.419(2) . ?
O58 S69 1.415(2) . ?
N59 O63 1.218(4) . ?
N59 O64 1.219(4) . ?
N60 O65 1.208(4) . ?
N60 O66 1.216(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
F72 B1 F71 110.7(3) . . ?
F72 B1 N48 107.6(3) . . ?
F71 B1 N48 112.1(3) . . ?
F72 B1 N47 113.0(3) . . ?
F71 B1 N47 107.7(3) . . ?
N48 B1 N47 105.6(3) . . ?
C3 C2 C7 118.4(3) . . ?
C3 C2 C8 120.0(3) . . ?
C7 C2 C8 121.5(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 C11 105.2(3) . . ?
C9 C8 C2 129.5(3) . . ?
C11 C8 C2 125.3(3) . . ?
C8 C9 C10 108.8(3) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
N48 C10 C9 109.6(3) . . ?
N48 C10 C22 125.6(3) . . ?
C9 C10 C22 124.6(3) . . ?
N46 C11 N48 124.6(3) . . ?
N46 C11 C8 125.4(3) . . ?
N48 C11 C8 109.7(3) . . ?
N46 C12 N47 124.2(3) . . ?
N46 C12 C13 125.7(3) . . ?
N47 C12 C13 110.1(3) . . ?
C14 C13 C12 105.0(3) . . ?
C14 C13 C16 127.6(3) . . ?
C12 C13 C16 127.4(3) . . ?
C13 C14 C15 109.3(3) . . ?
C13 C14 H14 125.4 . . ?
C15 C14 H14 125.4 . . ?
N47 C15 C14 109.3(3) . . ?
N47 C15 C34 125.4(3) . . ?
C14 C15 C34 125.3(3) . . ?
C21 C16 C17 118.6(3) . . ?
C21 C16 C13 121.7(3) . . ?
C17 C16 C13 119.7(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C23 C22 C27 118.3(3) . . ?
C23 C22 C10 122.5(3) . . ?
C27 C22 C10 118.8(3) . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 C24 122.3(3) . . ?
C26 C25 O56 122.8(3) . . ?
C24 C25 O56 114.4(3) . . ?
C25 C26 C27 117.9(3) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C26 C27 C22 121.5(3) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
C29 C28 C33 119.1(3) . . ?
C29 C28 S69 117.3(2) . . ?
C33 C28 S69 123.4(3) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 118.3(3) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C30 C31 C32 123.3(3) . . ?
C30 C31 N59 118.9(3) . . ?
C32 C31 N59 117.8(3) . . ?
C31 C32 C33 117.4(3) . . ?
C31 C32 H32 121.3 . . ?
C33 C32 H32 121.3 . . ?
C32 C33 C28 121.3(3) . . ?
C32 C33 N49 116.5(3) . . ?
C28 C33 N49 122.2(3) . . ?
C35 C34 C39 117.7(3) . . ?
C35 C34 C15 118.5(3) . . ?
C39 C34 C15 123.7(3) . . ?
C36 C35 C34 121.8(3) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 118.1(3) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C38 C37 C36 122.1(3) . . ?
C38 C37 O53 116.8(3) . . ?
C36 C37 O53 121.0(3) . . ?
C37 C38 C39 119.2(3) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C38 C39 C34 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C41 C40 C45 118.7(3) . . ?
C41 C40 S70 116.3(2) . . ?
C45 C40 S70 124.4(2) . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C44 C43 C42 122.9(3) . . ?
C44 C43 N50 118.8(3) . . ?
C42 C43 N50 118.1(3) . . ?
C43 C44 C45 118.3(3) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C44 C45 C40 121.0(3) . . ?
C44 C45 N60 116.3(3) . . ?
C40 C45 N60 122.7(3) . . ?
C11 N46 C12 119.5(3) . . ?
C15 N47 C12 106.3(2) . . ?
C15 N47 B1 129.5(3) . . ?
C12 N47 B1 122.0(2) . . ?
C10 N48 C11 106.6(3) . . ?
C10 N48 B1 129.8(3) . . ?
C11 N48 B1 122.9(3) . . ?
O61 N49 O62 125.5(4) . . ?
O61 N49 C33 117.2(3) . . ?
O62 N49 C33 117.2(3) . . ?
O67 N50 O68 124.4(3) . . ?
O67 N50 C43 117.2(4) . . ?
O68 N50 C43 118.3(3) . . ?
C37 O53 S70 118.28(19) . . ?
C25 O56 S69 123.6(2) . . ?
O63 N59 O64 124.8(3) . . ?
O63 N59 C31 117.6(4) . . ?
O64 N59 C31 117.7(4) . . ?
O65 N60 O66 125.1(3) . . ?
O65 N60 C45 118.2(3) . . ?
O66 N60 C45 116.6(3) . . ?
O58 S69 O57 119.61(14) . . ?
O58 S69 O56 104.43(13) . . ?
O57 S69 O56 109.61(13) . . ?
O58 S69 C28 109.87(15) . . ?
O57 S69 C28 108.27(15) . . ?
O56 S69 C28 103.91(13) . . ?
O54 S70 O55 119.07(14) . . ?
O54 S70 O53 110.59(13) . . ?
O55 S70 O53 108.35(14) . . ?
O54 S70 C40 109.46(15) . . ?
O55 S70 C40 107.99(14) . . ?
O53 S70 C40 99.59(13) . . ?

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
C7 C2 C3 C4 0.8(5) . . . . ?
C8 C2 C3 C4 178.9(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C7 -1.4(7) . . . . ?
C5 C6 C7 C2 1.8(6) . . . . ?
C3 C2 C7 C6 -1.5(5) . . . . ?
C8 C2 C7 C6 -179.5(3) . . . . ?
C3 C2 C8 C9 34.4(5) . . . . ?
C7 C2 C8 C9 -147.6(4) . . . . ?
C3 C2 C8 C11 -143.5(3) . . . . ?
C7 C2 C8 C11 34.5(5) . . . . ?
C11 C8 C9 C10 -3.7(4) . . . . ?
C2 C8 C9 C10 178.1(3) . . . . ?
C8 C9 C10 N48 3.7(4) . . . . ?
C8 C9 C10 C22 -170.8(3) . . . . ?
C9 C8 C11 N46 -171.2(3) . . . . ?
C2 C8 C11 N46 7.1(5) . . . . ?
C9 C8 C11 N48 2.5(4) . . . . ?
C2 C8 C11 N48 -179.1(3) . . . . ?
N46 C12 C13 C14 -175.9(3) . . . . ?
N47 C12 C13 C14 2.4(4) . . . . ?
N46 C12 C13 C16 5.1(5) . . . . ?
N47 C12 C13 C16 -176.5(3) . . . . ?
C12 C13 C14 C15 -2.2(4) . . . . ?
C16 C13 C14 C15 176.7(3) . . . . ?
C13 C14 C15 N47 1.3(4) . . . . ?
C13 C14 C15 C34 -178.0(3) . . . . ?
C14 C13 C16 C21 -155.3(3) . . . . ?
C12 C13 C16 C21 23.4(5) . . . . ?
C14 C13 C16 C17 23.2(5) . . . . ?
C12 C13 C16 C17 -158.0(3) . . . . ?
C21 C16 C17 C18 -0.6(5) . . . . ?
C13 C16 C17 C18 -179.2(3) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C16 0.5(6) . . . . ?
C17 C16 C21 C20 -0.2(5) . . . . ?
C13 C16 C21 C20 178.4(3) . . . . ?
N48 C10 C22 C23 -34.5(5) . . . . ?
C9 C10 C22 C23 139.1(3) . . . . ?
N48 C10 C22 C27 152.1(3) . . . . ?
C9 C10 C22 C27 -34.3(5) . . . . ?
C27 C22 C23 C24 1.6(5) . . . . ?
C10 C22 C23 C24 -171.8(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -1.7(5) . . . . ?
C23 C24 C25 O56 170.3(3) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
O56 C25 C26 C27 -170.0(3) . . . . ?
C25 C26 C27 C22 0.5(5) . . . . ?
C23 C22 C27 C26 -2.0(5) . . . . ?
C10 C22 C27 C26 171.7(3) . . . . ?
C33 C28 C29 C30 -1.0(5) . . . . ?
S69 C28 C29 C30 174.2(2) . . . . ?
C28 C29 C30 C31 -3.0(5) . . . . ?
C29 C30 C31 C32 3.5(5) . . . . ?
C29 C30 C31 N59 -175.9(3) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
N59 C31 C32 C33 179.5(3) . . . . ?
C31 C32 C33 C28 -4.2(5) . . . . ?
C31 C32 C33 N49 174.7(3) . . . . ?
C29 C28 C33 C32 4.7(5) . . . . ?
S69 C28 C33 C32 -170.2(2) . . . . ?
C29 C28 C33 N49 -174.1(3) . . . . ?
S69 C28 C33 N49 11.0(4) . . . . ?
N47 C15 C34 C35 148.4(3) . . . . ?
C14 C15 C34 C35 -32.4(5) . . . . ?
N47 C15 C34 C39 -34.9(5) . . . . ?
C14 C15 C34 C39 144.3(3) . . . . ?
C39 C34 C35 C36 4.1(5) . . . . ?
C15 C34 C35 C36 -179.0(3) . . . . ?
C34 C35 C36 C37 -0.3(5) . . . . ?
C35 C36 C37 C38 -3.0(5) . . . . ?
C35 C36 C37 O53 -179.9(3) . . . . ?
C36 C37 C38 C39 2.3(5) . . . . ?
O53 C37 C38 C39 179.3(3) . . . . ?
C37 C38 C39 C34 1.8(5) . . . . ?
C35 C34 C39 C38 -4.8(5) . . . . ?
C15 C34 C39 C38 178.4(3) . . . . ?
C45 C40 C41 C42 -0.4(5) . . . . ?
S70 C40 C41 C42 -171.9(3) . . . . ?
C40 C41 C42 C43 0.0(5) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C41 C42 C43 N50 176.5(3) . . . . ?
C42 C43 C44 C45 -0.4(5) . . . . ?
N50 C43 C44 C45 -176.5(3) . . . . ?
C43 C44 C45 C40 0.0(5) . . . . ?
C43 C44 C45 N60 -179.2(3) . . . . ?
C41 C40 C45 C44 0.4(5) . . . . ?
S70 C40 C45 C44 171.2(3) . . . . ?
C41 C40 C45 N60 179.6(3) . . . . ?
S70 C40 C45 N60 -9.6(5) . . . . ?
N48 C11 N46 C12 -4.9(5) . . . . ?
C8 C11 N46 C12 167.9(3) . . . . ?
N47 C12 N46 C11 -2.6(5) . . . . ?
C13 C12 N46 C11 175.5(3) . . . . ?
C14 C15 N47 C12 0.2(3) . . . . ?
C34 C15 N47 C12 179.6(3) . . . . ?
C14 C15 N47 B1 163.4(3) . . . . ?
C34 C15 N47 B1 -17.3(5) . . . . ?
N46 C12 N47 C15 176.7(3) . . . . ?
C13 C12 N47 C15 -1.7(3) . . . . ?
N46 C12 N47 B1 12.0(5) . . . . ?
C13 C12 N47 B1 -166.4(3) . . . . ?
F72 B1 N47 C15 69.8(4) . . . . ?
F71 B1 N47 C15 -52.9(4) . . . . ?
N48 B1 N47 C15 -172.8(3) . . . . ?
F72 B1 N47 C12 -129.4(3) . . . . ?
F71 B1 N47 C12 107.9(3) . . . . ?
N48 B1 N47 C12 -12.0(4) . . . . ?
C9 C10 N48 C11 -2.0(4) . . . . ?
C22 C10 N48 C11 172.4(3) . . . . ?
C9 C10 N48 B1 167.9(3) . . . . ?
C22 C10 N48 B1 -17.7(5) . . . . ?
N46 C11 N48 C10 173.5(3) . . . . ?
C8 C11 N48 C10 -0.3(3) . . . . ?
N46 C11 N48 B1 2.7(5) . . . . ?
C8 C11 N48 B1 -171.1(3) . . . . ?
F72 B1 N48 C10 -42.1(5) . . . . ?
F71 B1 N48 C10 79.9(4) . . . . ?
N47 B1 N48 C10 -163.1(3) . . . . ?
F72 B1 N48 C11 126.3(3) . . . . ?
F71 B1 N48 C11 -111.7(3) . . . . ?
N47 B1 N48 C11 5.3(4) . . . . ?
C32 C33 N49 O61 -128.9(3) . . . . ?
C28 C33 N49 O61 49.9(4) . . . . ?
C32 C33 N49 O62 48.5(5) . . . . ?
C28 C33 N49 O62 -132.7(4) . . . . ?
C44 C43 N50 O67 -14.1(5) . . . . ?
C42 C43 N50 O67 169.6(3) . . . . ?
C44 C43 N50 O68 163.8(3) . . . . ?
C42 C43 N50 O68 -12.5(5) . . . . ?
C38 C37 O53 S70 132.5(3) . . . . ?
C36 C37 O53 S70 -50.4(4) . . . . ?
C26 C25 O56 S69 -49.1(4) . . . . ?
C24 C25 O56 S69 138.9(2) . . . . ?
C30 C31 N59 O63 175.7(3) . . . . ?
C32 C31 N59 O63 -3.8(5) . . . . ?
C30 C31 N59 O64 -4.4(5) . . . . ?
C32 C31 N59 O64 176.1(3) . . . . ?
C44 C45 N60 O65 137.5(3) . . . . ?
C40 C45 N60 O65 -41.7(5) . . . . ?
C44 C45 N60 O66 -41.0(4) . . . . ?
C40 C45 N60 O66 139.7(4) . . . . ?
C25 O56 S69 O58 175.0(2) . . . . ?
C25 O56 S69 O57 45.7(3) . . . . ?
C25 O56 S69 C28 -69.8(3) . . . . ?
C29 C28 S69 O58 -151.4(2) . . . . ?
C33 C28 S69 O58 23.5(3) . . . . ?
C29 C28 S69 O57 -19.1(3) . . . . ?
C33 C28 S69 O57 155.8(3) . . . . ?
C29 C28 S69 O56 97.3(3) . . . . ?
C33 C28 S69 O56 -87.7(3) . . . . ?
C37 O53 S70 O54 -43.1(2) . . . . ?
C37 O53 S70 O55 89.1(2) . . . . ?
C37 O53 S70 C40 -158.2(2) . . . . ?
C41 C40 S70 O54 137.8(3) . . . . ?
C45 C40 S70 O54 -33.2(3) . . . . ?
C41 C40 S70 O55 6.7(3) . . . . ?
C45 C40 S70 O55 -164.3(3) . . . . ?
C41 C40 S70 O53 -106.3(3) . . . . ?
C45 C40 S70 O53 82.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9 O55 0.95 2.52 3.449(4) 165.6 2_656 yes
C26 H26 O57 0.95 2.32 2.927(4) 121.3 . yes
C29 H29 F71 0.95 2.58 3.041(4) 110.4 4_575 yes

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.058

