#------------------------------------------------------------------------------
#$Date: 2021-03-11 06:30:58 +0100 (Thu 11 de Mar de 2021) $
#$Revision: 262987 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/23/7242385.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242385
loop_
_publ_author_name
'Pham, Thanh Chung'
'Choi, Yeonghwan'
'Bae, Chaeeon'
'Tran, Cong So'
'Kim, Dongwon'
'Jung, Ok-Sang'
'Kang, Yong-Cheol'
'Seo, SungYong'
'Kim, Hyun Sung'
'Yun, Hwayoung'
'Zhou, Xin'
'Lee, Songyi'
_publ_section_title
;
 A molecular design towards sulfonyl aza-BODIPY based NIR fluorescent and
 colorimetric probe for selective cysteine detection
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              10154
_journal_page_last               10158
_journal_paper_doi               10.1039/D0RA10567H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C46 H34 B F2 N3 O6 S2'
_chemical_formula_weight         837.69
_chemical_name_systematic        BDP-3
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-09 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                116.45(3)
_cell_angle_beta                 103.07(3)
_cell_angle_gamma                103.99(3)
_cell_formula_units_Z            4
_cell_length_a                   16.040(3)
_cell_length_b                   17.100(3)
_cell_length_c                   17.864(4)
_cell_measurement_reflns_used    81791
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     3930(2)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51986
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.472
_diffrn_reflns_theta_min         1.351
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         26475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1844P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2975
_refine_ls_wR_factor_ref         0.3206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14416
_reflns_number_total             26475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra10567h2.cif
_cod_data_source_block           G68_a
_cod_original_cell_volume        3929.8(18)
_cod_database_code               7242385
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_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
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'
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_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_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) . . . . ?
