#------------------------------------------------------------------------------
#$Date: 2024-06-28 12:32:51 +0300 (Fri, 28 Jun 2024) $
#$Revision: 292638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/37/7243760.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_7243760
loop_
_publ_author_name
'Okayasu, Misaki'
'Kikkawa, Shoko'
'Hikawa, Hidemasa'
'Azumaya, Isao'
_publ_section_title
;
 Relationship between crystal shape and unit cell shape: crystal shape
 modification via co-crystallization toward SXRD-suitable crystals
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7760
_journal_page_last               7770
_journal_paper_doi               10.1039/D1CE00897H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C28 H23 N3 O3 S'
_chemical_formula_sum            'C28 H23 N3 O3 S'
_chemical_formula_weight         481.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-06-02 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.974(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.8313(5)
_cell_length_b                   16.0368(7)
_cell_length_c                   20.2334(7)
_cell_measurement_reflns_used    11380
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.74
_cell_volume                     4809.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.540
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0481P)²+0.6253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7152
_reflns_number_total             11010
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00897h2.cif
_cod_data_source_block           ana005_1a_s01a37N
_cod_depositor_comments
;
Adding full bibliography for 7243759--7243776.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H46 N6 O6 S2'
_cod_original_formula_weight         963.14
_cod_original_formula_moiety         'C56 H46 N6 O6 S2'
_cod_original_formula_units_Z            4
_cod_database_code               7243760
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+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 0.63364(4) 0.80752(3) 0.38649(3) 0.01795(14) Uani 1 1 d . . . . .
S2 S 0.39327(4) 0.32818(3) 0.32265(3) 0.01716(14) Uani 1 1 d . . . . .
O1 O 0.67549(10) 0.82625(9) 0.44975(7) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.68649(10) 0.81391(9) 0.32818(7) 0.0224(4) Uani 1 1 d . . . . .
O3 O 0.25333(11) 0.87782(12) 0.53787(8) 0.0323(4) Uani 1 1 d . . . . .
O4 O 0.33701(10) 0.34700(9) 0.26548(7) 0.0214(4) Uani 1 1 d . . . . .
O5 O 0.36125(10) 0.35009(9) 0.38675(7) 0.0213(4) Uani 1 1 d . . . . .
O6 O 0.78886(10) 0.40523(10) 0.48157(8) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.54824(12) 0.87054(11) 0.37318(10) 0.0183(4) Uani 1 1 d . . . . .
N2 N 0.48152(13) 0.85644(12) 0.23298(10) 0.0246(5) Uani 1 1 d . . . . .
N3 N 0.39411(14) 0.88924(15) -0.11470(10) 0.0363(6) Uani 1 1 d . . . . .
N4 N 0.48803(12) 0.37370(11) 0.31006(10) 0.0180(4) Uani 1 1 d . . . . .
N5 N 0.51653(13) 0.38457(12) 0.17334(9) 0.0255(5) Uani 1 1 d . . . . .
N6 N 0.55995(15) 0.37363(15) -0.17603(11) 0.0384(6) Uani 1 1 d . . . . .
C1 C 0.47469(14) 0.87085(12) 0.41787(11) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.38816(15) 0.85352(13) 0.39350(11) 0.0209(5) Uani 1 1 d . . . . .
H2 H 0.378738 0.838035 0.348470 0.025 Uiso 1 1 calc R U . . .
C3 C 0.31547(15) 0.85865(14) 0.43440(11) 0.0219(5) Uani 1 1 d . . . . .
H3 H 0.255933 0.849322 0.417167 0.026 Uiso 1 1 calc R U . . .
C4 C 0.33025(15) 0.87746(14) 0.50049(11) 0.0219(5) Uani 1 1 d . . . . .
C5 C 0.41616(15) 0.89396(15) 0.52587(11) 0.0244(5) Uani 1 1 d . . . . .
H5 H 0.425774 0.906703 0.571417 0.029 Uiso 1 1 calc R U . . .
C6 C 0.48830(15) 0.89163(14) 0.48376(11) 0.0213(5) Uani 1 1 d . . . . .
H6 H 0.547358 0.904406 0.500410 0.026 Uiso 1 1 calc R U . . .
C7 C 0.58623(14) 0.70721(13) 0.39051(11) 0.0175(5) Uani 1 1 d . . . . .
C8 C 0.59182(15) 0.66272(14) 0.44947(11) 0.0205(5) Uani 1 1 d . . . . .
H8 H 0.624234 0.684321 0.487001 0.025 Uiso 1 1 calc R U . . .
C9 C 0.54887(16) 0.58599(14) 0.45216(11) 0.0232(5) Uani 1 1 d . . . . .
H9 H 0.553228 0.553932 0.491622 0.028 Uiso 1 1 calc R U . . .
C10 C 0.50014(16) 0.55593(14) 0.39836(11) 0.0231(5) Uani 1 1 d . . . . .
H10 H 0.469355 0.504196 0.401361 0.028 Uiso 1 1 calc R U . . .
C11 C 0.49560(17) 0.60073(14) 0.33958(12) 0.0254(5) Uani 1 1 d . . . . .
H11 H 0.462470 0.579213 0.302350 0.031 Uiso 1 1 calc R U . . .
C12 C 0.53914(16) 0.67641(14) 0.33525(11) 0.0220(5) Uani 1 1 d . . . . .
H12 H 0.536955 0.707028 0.295030 0.026 Uiso 1 1 calc R U . . .
C13 C 0.26373(15) 0.88834(15) 0.60651(11) 0.0216(5) Uani 1 1 d . . . . .
C14 C 0.26244(16) 0.81881(15) 0.64638(12) 0.0265(6) Uani 1 1 d . . . . .
H14 H 0.260092 0.764573 0.627515 0.032 Uiso 1 1 calc R U . . .
C15 C 0.26461(17) 0.82907(16) 0.71452(13) 0.0300(6) Uani 1 1 d . . . . .
H15 H 0.263151 0.781753 0.742704 0.036 Uiso 1 1 calc R U . . .
C16 C 0.26891(16) 0.90827(16) 0.74123(12) 0.0284(6) Uani 1 1 d . . . . .
H16 H 0.270028 0.915306 0.787867 0.034 Uiso 1 1 calc R U . . .
C17 C 0.27159(16) 0.97718(15) 0.70061(12) 0.0268(6) Uani 1 1 d . . . . .
H17 H 0.275525 1.031426 0.719358 0.032 Uiso 1 1 calc R U . . .
C18 C 0.26855(15) 0.96755(15) 0.63278(12) 0.0259(5) Uani 1 1 d . . . . .
H18 H 0.269774 1.014886 0.604591 0.031 Uiso 1 1 calc R U . . .
C19 C 0.54807(16) 0.85490(15) 0.18951(12) 0.0271(6) Uani 1 1 d . . . . .
H19 H 0.608572 0.852160 0.206373 0.032 Uiso 1 1 calc R U . . .
C20 C 0.53348(16) 0.85707(16) 0.12174(12) 0.0285(6) Uani 1 1 d . . . . .
H20 H 0.583218 0.855509 0.093408 0.034 Uiso 1 1 calc R U . . .
C21 C 0.44631(15) 0.86151(14) 0.09508(11) 0.0212(5) Uani 1 1 d . . . . .
C22 C 0.37696(16) 0.86188(15) 0.14013(12) 0.0265(6) Uani 1 1 d . . . . .
H22 H 0.315778 0.864074 0.124712 0.032 Uiso 1 1 calc R U . . .
C23 C 0.39767(17) 0.85904(16) 0.20690(12) 0.0299(6) Uani 1 1 d . . . . .
H23 H 0.349141 0.858922 0.236347 0.036 Uiso 1 1 calc R U . . .
C24 C 0.33238(18) 0.86009(18) -0.07433(13) 0.0384(7) Uani 1 1 d . . . . .
H24 H 0.275046 0.845766 -0.093423 0.046 Uiso 1 1 calc R U . . .
C25 C 0.34497(17) 0.84912(16) -0.00750(12) 0.0324(6) Uani 1 1 d . . . . .
H25 H 0.297441 0.828085 0.018021 0.039 Uiso 1 1 calc R U . . .
C26 C 0.42743(15) 0.86891(14) 0.02257(11) 0.0219(5) Uani 1 1 d . . . . .
C27 C 0.49207(17) 0.89998(19) -0.01862(12) 0.0395(7) Uani 1 1 d . . . . .
H27 H 0.549780 0.915245 -0.000698 0.047 Uiso 1 1 calc R U . . .
C28 C 0.47339(18) 0.9089(2) -0.08519(13) 0.0442(8) Uani 1 1 d . . . . .
H28 H 0.519498 0.930285 -0.111884 0.053 Uiso 1 1 calc R U . . .
C29 C 0.56484(15) 0.37357(13) 0.35442(11) 0.0171(5) Uani 1 1 d . . . . .
C30 C 0.56536(15) 0.33643(13) 0.41672(11) 0.0178(5) Uani 1 1 d . . . . .
H30 H 0.515021 0.304289 0.429431 0.021 Uiso 1 1 calc R U . . .
C31 C 0.63896(15) 0.34611(13) 0.46033(11) 0.0186(5) Uani 1 1 d . . . . .
H31 H 0.638892 0.321124 0.502899 0.022 Uiso 1 1 calc R U . . .
C32 C 0.71271(14) 0.39261(13) 0.44127(11) 0.0180(5) Uani 1 1 d . . . . .
C33 C 0.71453(14) 0.42639(14) 0.37842(11) 0.0196(5) Uani 1 1 d . . . . .
H33 H 0.766352 0.455696 0.364775 0.024 Uiso 1 1 calc R U . . .
C34 C 0.64059(15) 0.41730(14) 0.33558(11) 0.0200(5) Uani 1 1 d . . . . .
H34 H 0.641587 0.441281 0.292675 0.024 Uiso 1 1 calc R U . . .
C35 C 0.41541(14) 0.21986(13) 0.32296(11) 0.0173(5) Uani 1 1 d . . . . .
C36 C 0.47212(15) 0.18768(14) 0.27575(11) 0.0216(5) Uani 1 1 d . . . . .
H36 H 0.501370 0.223853 0.246102 0.026 Uiso 1 1 calc R U . . .
C37 C 0.48527(16) 0.10240(14) 0.27259(12) 0.0257(5) Uani 1 1 d . . . . .
H37 H 0.524211 0.079560 0.240968 0.031 Uiso 1 1 calc R U . . .
C38 C 0.44151(17) 0.05059(15) 0.31566(12) 0.0282(6) Uani 1 1 d . . . . .
H38 H 0.449321 -0.008068 0.312609 0.034 Uiso 1 1 calc R U . . .
C39 C 0.38645(16) 0.08302(14) 0.36316(11) 0.0247(5) Uani 1 1 d . . . . .
H39 H 0.357446 0.046667 0.392810 0.030 Uiso 1 1 calc R U . . .
C40 C 0.37351(15) 0.16849(14) 0.36759(11) 0.0213(5) Uani 1 1 d . . . . .
H40 H 0.336675 0.191313 0.400556 0.026 Uiso 1 1 calc R U . . .
C41 C 0.77976(15) 0.39366(14) 0.54992(11) 0.0207(5) Uani 1 1 d . . . . .
C42 C 0.81128(17) 0.32121(15) 0.57862(12) 0.0278(6) Uani 1 1 d . . . . .
H42 H 0.836264 0.278531 0.552319 0.033 Uiso 1 1 calc R U . . .
C43 C 0.80620(18) 0.31114(16) 0.64637(13) 0.0331(6) Uani 1 1 d . . . . .
H43 H 0.827520 0.261189 0.666726 0.040 Uiso 1 1 calc R U . . .
C44 C 0.77017(17) 0.37360(16) 0.68443(12) 0.0315(6) Uani 1 1 d . . . . .
H44 H 0.766300 0.366473 0.730860 0.038 Uiso 1 1 calc R U . . .
C45 C 0.73980(17) 0.44643(16) 0.65477(12) 0.0322(6) Uani 1 1 d . . . . .
H45 H 0.715925 0.489640 0.681108 0.039 Uiso 1 1 calc R U . . .
C46 C 0.74382(16) 0.45702(15) 0.58721(12) 0.0279(6) Uani 1 1 d . . . . .
H46 H 0.722331 0.506845 0.566742 0.033 Uiso 1 1 calc R U . . .
C47 C 0.44881(16) 0.40630(15) 0.13167(12) 0.0265(6) Uani 1 1 d . . . . .
H47 H 0.393821 0.424184 0.149787 0.032 Uiso 1 1 calc R U . . .
C48 C 0.45426(16) 0.40421(15) 0.06378(11) 0.0243(5) Uani 1 1 d . . . . .
H48 H 0.404085 0.420477 0.036290 0.029 Uiso 1 1 calc R U . . .
C49 C 0.53432(15) 0.37794(14) 0.03580(11) 0.0210(5) Uani 1 1 d . . . . .
C50 C 0.60421(16) 0.35524(15) 0.07896(11) 0.0260(6) Uani 1 1 d . . . . .
H50 H 0.659968 0.336988 0.062290 0.031 Uiso 1 1 calc R U . . .
C51 C 0.59298(16) 0.35908(16) 0.14636(12) 0.0285(6) Uani 1 1 d . . . . .
H51 H 0.641943 0.342834 0.175019 0.034 Uiso 1 1 calc R U . . .
C52 C 0.63145(19) 0.3757(2) -0.13391(13) 0.0443(8) Uani 1 1 d . . . . .
H52 H 0.689544 0.376607 -0.152264 0.053 Uiso 1 1 calc R U . . .
C53 C 0.62740(17) 0.37661(18) -0.06596(12) 0.0349(6) Uani 1 1 d . . . . .
H53 H 0.681172 0.378039 -0.039072 0.042 Uiso 1 1 calc R U . . .
C54 C 0.54329(16) 0.37540(14) -0.03722(11) 0.0225(5) Uani 1 1 d . . . . .
C55 C 0.46919(17) 0.37277(17) -0.08038(12) 0.0335(6) Uani 1 1 d . . . . .
H55 H 0.410193 0.371125 -0.063576 0.040 Uiso 1 1 calc R U . . .
C56 C 0.48038(18) 0.37250(18) -0.14769(13) 0.0372(7) Uani 1 1 d . . . . .
H56 H 0.427700 0.371439 -0.175755 0.045 Uiso 1 1 calc R U . . .
H1 H 0.528(2) 0.8665(17) 0.3304(16) 0.052(9) Uiso 1 1 d . . . . .
H4 H 0.4985(19) 0.3809(17) 0.2641(15) 0.048(8) Uiso 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 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
O1 S1 O2 118.95(9) . . ?
O1 S1 N1 109.04(10) . . ?
O2 S1 N1 105.13(10) . . ?
O1 S1 C7 108.15(10) . . ?
O2 S1 C7 109.41(10) . . ?
N1 S1 C7 105.33(10) . . ?
O4 S2 O5 118.30(9) . . ?
O4 S2 N4 105.27(10) . . ?
O5 S2 N4 110.39(10) . . ?
O4 S2 C35 108.20(9) . . ?
O5 S2 C35 107.67(10) . . ?
N4 S2 C35 106.43(10) . . ?
C4 O3 C13 118.35(17) . . ?
C32 O6 C41 117.11(17) . . ?
C1 N1 S1 119.84(15) . . ?
C1 N1 H1 111(2) . . ?
S1 N1 H1 110.0(19) . . ?
C23 N2 C19 115.9(2) . . ?
C24 N3 C28 114.9(2) . . ?
C29 N4 S2 125.59(16) . . ?
C29 N4 H4 117.4(17) . . ?
S2 N4 H4 112.4(17) . . ?
C47 N5 C51 116.8(2) . . ?
C56 N6 C52 114.9(2) . . ?
C6 C1 C2 119.6(2) . . ?
C6 C1 N1 121.2(2) . . ?
C2 C1 N1 119.2(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 O3 114.95(19) . . ?
C5 C4 O3 124.1(2) . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 120.5(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 121.5(2) . . ?
C12 C7 S1 118.61(17) . . ?
C8 C7 S1 119.81(17) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
C14 C13 C18 121.5(2) . . ?
C14 C13 O3 118.7(2) . . ?
C18 C13 O3 119.7(2) . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.1(2) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N2 C19 C20 123.7(2) . . ?
N2 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 116.4(2) . . ?
C20 C21 C26 121.9(2) . . ?
C22 C21 C26 121.7(2) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N2 C23 C22 124.2(2) . . ?
N2 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
N3 C24 C25 125.2(2) . . ?
N3 C24 H24 117.4 . . ?
C25 C24 H24 117.4 . . ?
C24 C25 C26 119.5(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 116.0(2) . . ?
C25 C26 C21 123.2(2) . . ?
C27 C26 C21 120.7(2) . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
N3 C28 C27 123.9(3) . . ?
N3 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?
C34 C29 C30 119.0(2) . . ?
C34 C29 N4 117.57(19) . . ?
C30 C29 N4 123.3(2) . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 O6 116.27(19) . . ?
C33 C32 C31 120.4(2) . . ?
O6 C32 C31 123.29(19) . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C29 120.9(2) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C40 C35 C36 121.4(2) . . ?
C40 C35 S2 119.96(17) . . ?
C36 C35 S2 118.55(17) . . ?
C37 C36 C35 119.2(2) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.9(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 118.6(2) . . ?
C35 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C42 C41 C46 121.5(2) . . ?
C42 C41 O6 119.0(2) . . ?
C46 C41 O6 119.4(2) . . ?
C41 C42 C43 119.2(2) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.6(2) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 118.7(2) . . ?
C45 C46 H46 120.7 . . ?
C41 C46 H46 120.6 . . ?
N5 C47 C48 123.7(2) . . ?
N5 C47 H47 118.2 . . ?
C48 C47 H47 118.2 . . ?
C47 C48 C49 119.4(2) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 116.9(2) . . ?
C50 C49 C54 122.0(2) . . ?
C48 C49 C54 121.1(2) . . ?
C51 C50 C49 119.9(2) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
N5 C51 C50 123.3(2) . . ?
N5 C51 H51 118.4 . . ?
C50 C51 H51 118.4 . . ?
N6 C52 C53 125.1(3) . . ?
N6 C52 H52 117.5 . . ?
C53 C52 H52 117.5 . . ?
C52 C53 C54 119.1(2) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C55 C54 C53 116.1(2) . . ?
C55 C54 C49 122.2(2) . . ?
C53 C54 C49 121.7(2) . . ?
C56 C55 C54 120.3(2) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
N6 C56 C55 124.4(2) . . ?
N6 C56 H56 117.8 . . ?
C55 C56 H56 117.8 . . ?
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 O1 1.4349(16) . ?
S1 O2 1.4425(16) . ?
S1 N1 1.6354(19) . ?
S1 C7 1.759(2) . ?
S2 O4 1.4349(15) . ?
S2 O5 1.4399(16) . ?
S2 N4 1.6117(19) . ?
S2 C35 1.768(2) . ?
O3 C4 1.390(3) . ?
O3 C13 1.402(3) . ?
O6 C32 1.385(3) . ?
O6 C41 1.406(3) . ?
N1 C1 1.441(3) . ?
N1 H1 0.91(3) . ?
N2 C23 1.335(3) . ?
N2 C19 1.345(3) . ?
N3 C24 1.332(3) . ?
N3 C28 1.338(3) . ?
N4 C29 1.426(3) . ?
N4 H4 0.96(3) . ?
N5 C47 1.335(3) . ?
N5 C51 1.339(3) . ?
N6 C56 1.330(3) . ?
N6 C52 1.338(3) . ?
C1 C6 1.382(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.389(3) . ?
C7 C8 1.390(3) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.377(3) . ?
C13 C18 1.378(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(3) . ?
C21 C26 1.489(3) . ?
C22 C23 1.376(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.370(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C27 C28 1.373(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.389(3) . ?
C29 C30 1.394(3) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.385(3) . ?
C35 C36 1.393(3) . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.374(3) . ?
C41 C46 1.383(3) . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.379(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(3) . ?
C49 C54 1.488(3) . ?
C50 C51 1.381(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.378(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(3) . ?
C55 C56 1.378(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 N2 . . . 2.981(3) 0.91(3) 2.07(3) 180(3) no
N4 H4 N5 . . . 2.818(3) 0.96(3) 1.87(3) 175(2) no
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
O1 S1 N1 C1 -60.05(18) . . . . ?
O2 S1 N1 C1 171.35(16) . . . . ?
C7 S1 N1 C1 55.82(19) . . . . ?
O4 S2 N4 C29 178.92(17) . . . . ?
O5 S2 N4 C29 50.2(2) . . . . ?
C35 S2 N4 C29 -66.4(2) . . . . ?
S1 N1 C1 C6 61.5(3) . . . . ?
S1 N1 C1 C2 -121.3(2) . . . . ?
C6 C1 C2 C3 1.4(3) . . . . ?
N1 C1 C2 C3 -175.8(2) . . . . ?
C1 C2 C3 C4 -3.0(3) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C2 C3 C4 O3 -177.5(2) . . . . ?
C13 O3 C4 C3 173.9(2) . . . . ?
C13 O3 C4 C5 -5.8(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
O3 C4 C5 C6 179.8(2) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
N1 C1 C6 C5 178.2(2) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
O1 S1 C7 C12 177.94(17) . . . . ?
O2 S1 C7 C12 -51.1(2) . . . . ?
N1 S1 C7 C12 61.5(2) . . . . ?
O1 S1 C7 C8 1.8(2) . . . . ?
O2 S1 C7 C8 132.72(18) . . . . ?
N1 S1 C7 C8 -114.73(19) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
S1 C7 C8 C9 176.03(17) . . . . ?
C7 C8 C9 C10 -1.7(3) . . . . ?
C8 C9 C10 C11 2.2(4) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C8 C7 C12 C11 1.3(3) . . . . ?
S1 C7 C12 C11 -174.84(18) . . . . ?
C4 O3 C13 C14 -98.6(3) . . . . ?
C4 O3 C13 C18 85.9(3) . . . . ?
C18 C13 C14 C15 1.0(4) . . . . ?
O3 C13 C14 C15 -174.3(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
O3 C13 C18 C17 174.9(2) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
C23 N2 C19 C20 1.0(4) . . . . ?
N2 C19 C20 C21 0.3(4) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C19 C20 C21 C26 176.4(2) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C26 C21 C22 C23 -176.8(2) . . . . ?
C19 N2 C23 C22 -1.4(4) . . . . ?
C21 C22 C23 N2 0.5(4) . . . . ?
C28 N3 C24 C25 -0.4(4) . . . . ?
N3 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C24 C25 C26 C21 178.1(2) . . . . ?
C20 C21 C26 C25 160.3(2) . . . . ?
C22 C21 C26 C25 -22.2(4) . . . . ?
C20 C21 C26 C27 -22.5(4) . . . . ?
C22 C21 C26 C27 155.0(3) . . . . ?
C25 C26 C27 C28 -0.7(4) . . . . ?
C21 C26 C27 C28 -178.1(3) . . . . ?
C24 N3 C28 C27 0.4(4) . . . . ?
C26 C27 C28 N3 0.2(5) . . . . ?
S2 N4 C29 C34 -179.14(16) . . . . ?
S2 N4 C29 C30 -3.2(3) . . . . ?
C34 C29 C30 C31 2.8(3) . . . . ?
N4 C29 C30 C31 -173.07(19) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C41 O6 C32 C33 162.07(19) . . . . ?
C41 O6 C32 C31 -20.5(3) . . . . ?
C30 C31 C32 C33 -2.5(3) . . . . ?
C30 C31 C32 O6 -179.86(19) . . . . ?
O6 C32 C33 C34 -179.21(19) . . . . ?
C31 C32 C33 C34 3.3(3) . . . . ?
C32 C33 C34 C29 -1.0(3) . . . . ?
C30 C29 C34 C33 -2.0(3) . . . . ?
N4 C29 C34 C33 174.06(19) . . . . ?
O4 S2 C35 C40 -106.46(18) . . . . ?
O5 S2 C35 C40 22.5(2) . . . . ?
N4 S2 C35 C40 140.84(17) . . . . ?
O4 S2 C35 C36 70.68(19) . . . . ?
O5 S2 C35 C36 -160.39(17) . . . . ?
N4 S2 C35 C36 -42.0(2) . . . . ?
C40 C35 C36 C37 1.4(3) . . . . ?
S2 C35 C36 C37 -175.74(16) . . . . ?
C35 C36 C37 C38 0.6(3) . . . . ?
C36 C37 C38 C39 -1.7(3) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C36 C35 C40 C39 -2.2(3) . . . . ?
S2 C35 C40 C39 174.83(16) . . . . ?
C38 C39 C40 C35 1.1(3) . . . . ?
C32 O6 C41 C42 102.1(2) . . . . ?
C32 O6 C41 C46 -81.3(3) . . . . ?
C46 C41 C42 C43 0.6(4) . . . . ?
O6 C41 C42 C43 177.1(2) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
C44 C45 C46 C41 -0.7(4) . . . . ?
C42 C41 C46 C45 -0.1(4) . . . . ?
O6 C41 C46 C45 -176.6(2) . . . . ?
C51 N5 C47 C48 -0.4(4) . . . . ?
N5 C47 C48 C49 0.2(4) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C47 C48 C49 C54 -179.5(2) . . . . ?
C48 C49 C50 C51 0.0(3) . . . . ?
C54 C49 C50 C51 179.6(2) . . . . ?
C47 N5 C51 C50 0.5(4) . . . . ?
C49 C50 C51 N5 -0.4(4) . . . . ?
C56 N6 C52 C53 0.1(4) . . . . ?
N6 C52 C53 C54 -0.1(5) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C52 C53 C54 C49 -178.8(2) . . . . ?
C50 C49 C54 C55 159.8(2) . . . . ?
C48 C49 C54 C55 -20.7(3) . . . . ?
C50 C49 C54 C53 -21.1(4) . . . . ?
C48 C49 C54 C53 158.5(2) . . . . ?
C53 C54 C55 C56 -0.8(4) . . . . ?
C49 C54 C55 C56 178.4(2) . . . . ?
C52 N6 C56 C55 -0.5(4) . . . . ?
C54 C55 C56 N6 0.9(4) . . . . ?
