#------------------------------------------------------------------------------
#$Date: 2021-03-11 07:30:58 +0200 (Thu, 11 Mar 2021) $
#$Revision: 262987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/23/7242386.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_7242386
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            'C56 H44 B F2 N5 O6 S2'
_chemical_formula_weight         995.89
_chemical_name_systematic        BDP-2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-09 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8870(16)
_cell_length_b                   42.104(8)
_cell_length_c                   14.974(3)
_cell_measurement_reflns_used    101061
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     4970.4(17)
_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_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57458
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.058
_diffrn_reflns_theta_min         1.444
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         16997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0910P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8565
_reflns_number_total             16997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra10567h2.cif
_cod_data_source_block           G67_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242386
_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   0.987
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.42375(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 . . . . .
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'
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) . . ?
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 . ?
