#------------------------------------------------------------------------------
#$Date: 2021-07-10 07:00:47 +0300 (Sat, 10 Jul 2021) $
#$Revision: 267454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243190.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_7243190
loop_
_publ_author_name
'Takeda, Takashi'
'Kasahara, Yotaro'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 Color-tunable arylaminoanthraquinone dyes through hydrogen-bond-assisted
 charge transfer interaction
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              24217
_journal_page_last               24231
_journal_paper_doi               10.1039/D1RA03985G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C42 H48 N6 O6 S2'
_chemical_formula_sum            'C42 H48 N6 O6 S2'
_chemical_formula_weight         797.00
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-02-17 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                107.972(8)
_cell_angle_beta                 104.609(7)
_cell_angle_gamma                106.675(8)
_cell_formula_units_Z            2
_cell_length_a                   10.2153(8)
_cell_length_b                   14.5679(11)
_cell_length_c                   16.0551(12)
_cell_measurement_reflns_used    6806
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      3.12
_cell_volume                     2019.1(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_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      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.1550
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22189
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         3.120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             844.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4037
_reflns_number_total             7246
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ra03985g2.cif
_cod_data_source_block           210211_exp68_TT9_70
_cod_original_cell_volume        2019.1(3)
_cod_database_code               7243190
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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 0.21874(9) 0.28916(7) -0.05297(7) 0.0308(3) Uani 1 1 d . . . . .
S2 S 0.26411(9) 0.05806(7) 0.31530(7) 0.0310(3) Uani 1 1 d . . . . .
O3 O 0.0792(2) 0.21265(17) -0.06934(18) 0.0317(6) Uani 1 1 d . . . . .
O4 O 0.5581(2) 0.21050(18) -0.03081(19) 0.0340(7) Uani 1 1 d . . . . .
O5 O 0.5666(3) 0.02570(18) 0.21460(19) 0.0363(7) Uani 1 1 d . . . . .
O6 O 0.3027(3) -0.00993(18) 0.35534(19) 0.0365(7) Uani 1 1 d . . . . .
O7 O 0.1122(2) 0.03063(18) 0.26412(19) 0.0362(7) Uani 1 1 d . . . . .
O8 O 0.2495(3) 0.30185(18) -0.13226(18) 0.0357(7) Uani 1 1 d . . . . .
N9 N 0.3536(3) 0.2611(2) -0.0036(2) 0.0302(8) Uani 1 1 d . . . . .
N10 N 0.7823(3) 0.1773(2) -0.0577(2) 0.0334(8) Uani 1 1 d . . . . .
N11 N 0.3577(3) 0.0632(2) 0.2475(2) 0.0302(8) Uani 1 1 d . . . . .
N12 N 0.3035(3) 0.7122(2) 0.2024(2) 0.0353(8) Uani 1 1 d . . . . .
N13 N 0.7869(3) -0.0162(2) 0.1919(2) 0.0356(8) Uani 1 1 d . . . . .
N14 N 0.5046(3) 0.4763(2) 0.6314(2) 0.0404(9) Uani 1 1 d . . . . .
C15 C 0.4587(4) 0.1685(2) 0.0776(3) 0.0243(8) Uani 1 1 d . . . . .
C16 C 0.3566(4) 0.2153(2) 0.0629(3) 0.0270(9) Uani 1 1 d . . . . .
C17 C 0.3603(3) 0.1180(2) 0.1886(3) 0.0265(9) Uani 1 1 d . . . . .
C18 C 0.6700(4) 0.0743(2) 0.1124(3) 0.0282(9) Uani 1 1 d . . . . .
C19 C 0.5673(4) 0.0706(3) 0.1582(3) 0.0294(9) Uani 1 1 d . . . . .
C20 C 0.2415(4) 0.4100(3) 0.0271(3) 0.0286(9) Uani 1 1 d . . . . .
C21 C 0.5619(4) 0.1693(2) 0.0280(3) 0.0286(9) Uani 1 1 d . . . . .
C22 C 0.6684(3) 0.1247(2) 0.0467(3) 0.0263(8) Uani 1 1 d . . . . .
C23 C 0.7730(4) 0.1315(3) 0.0041(3) 0.0294(9) Uani 1 1 d . . . . .
C24 C 0.2828(4) 0.6125(3) 0.1462(3) 0.0327(10) Uani 1 1 d . . . . .
C25 C 0.2657(4) 0.2178(3) 0.1138(3) 0.0276(9) Uani 1 1 d . . . . .
H25 H 0.201990 0.253553 0.106350 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4838(4) 0.2437(3) 0.4453(3) 0.0359(10) Uani 1 1 d . . . . .
H26 H 0.548456 0.216786 0.422876 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7764(4) 0.0322(3) 0.1315(3) 0.0314(9) Uani 1 1 d . . . . .
C28 C 0.3336(4) 0.1854(3) 0.4029(3) 0.0300(9) Uani 1 1 d . . . . .
C29 C 0.8789(4) 0.0400(3) 0.0857(3) 0.0314(9) Uani 1 1 d . . . . .
H29 H 0.949839 0.010781 0.097949 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2662(4) 0.1691(2) 0.1753(3) 0.0301(9) Uani 1 1 d . . . . .
H30 H 0.201768 0.170662 0.208765 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1464(4) 0.5271(3) 0.1083(3) 0.0344(10) Uani 1 1 d . . . . .
H31 H 0.066055 0.537896 0.123024 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4596(4) 0.1190(2) 0.1418(3) 0.0263(9) Uani 1 1 d . . . . .
C33 C 0.8791(4) 0.0875(3) 0.0256(3) 0.0315(9) Uani 1 1 d . . . . .
H33 H 0.950537 0.091707 -0.002754 0.038 Uiso 1 1 calc R U . . .
C34 C 0.3783(4) 0.4936(3) 0.0660(3) 0.0342(10) Uani 1 1 d . . . . .
H34 H 0.459048 0.481918 0.052603 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1263(4) 0.4281(3) 0.0502(3) 0.0305(9) Uani 1 1 d . . . . .
H35 H 0.032829 0.371674 0.025642 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3986(4) 0.5924(3) 0.1231(3) 0.0330(9) Uani 1 1 d . . . . .
H36 H 0.492532 0.648271 0.147643 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4477(4) 0.3802(3) 0.5550(3) 0.0363(10) Uani 1 1 d . . . . .
C38 C 0.5399(4) 0.3392(3) 0.5188(3) 0.0365(10) Uani 1 1 d . . . . .
H38 H 0.643324 0.378860 0.546138 0.044 Uiso 1 1 calc R U . . .
C39 C 0.2406(4) 0.2233(3) 0.4369(3) 0.0328(9) Uani 1 1 d . . . . .
H39 H 0.137456 0.182420 0.409072 0.039 Uiso 1 1 calc R U . . .
C40 C 0.4502(4) 0.7964(3) 0.2475(3) 0.0368(10) Uani 1 1 d . . . . .
H40A H 0.440677 0.864507 0.271244 0.044 Uiso 1 1 calc R U . . .
H40B H 0.494789 0.796241 0.199430 0.044 Uiso 1 1 calc R U . . .
C41 C 0.1859(4) 0.7341(3) 0.2302(3) 0.0370(10) Uani 1 1 d . . . . .
H41A H 0.090792 0.689561 0.176351 0.044 Uiso 1 1 calc R U . . .
H41B H 0.202714 0.808328 0.243093 0.044 Uiso 1 1 calc R U . . .
C42 C 0.2961(4) 0.3206(3) 0.5113(3) 0.0369(10) Uani 1 1 d . . . . .
H42 H 0.230509 0.347210 0.532988 0.044 Uiso 1 1 calc R U . . .
C43 C 0.1736(4) 0.7150(3) 0.3163(3) 0.0420(11) Uani 1 1 d . . . . .
H43A H 0.143221 0.638868 0.300627 0.050 Uiso 1 1 calc R U . . .
H43B H 0.271949 0.752075 0.367935 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3577(4) 0.5039(3) 0.7321(3) 0.0403(10) Uani 1 1 d . . . . .
H44A H 0.443441 0.523053 0.789161 0.048 Uiso 1 1 calc R U . . .
H44B H 0.300731 0.427092 0.706062 0.048 Uiso 1 1 calc R U . . .
C45 C 0.4127(4) 0.5300(3) 0.6599(3) 0.0426(11) Uani 1 1 d . . . . .
H45A H 0.326783 0.511388 0.603230 0.051 Uiso 1 1 calc R U . . .
H45B H 0.469903 0.606818 0.686270 0.051 Uiso 1 1 calc R U . . .
C46 C 0.9207(4) 0.6328(3) 0.7286(3) 0.0455(11) Uani 1 1 d . . . . .
H46A H 0.934736 0.674212 0.794336 0.055 Uiso 1 1 calc R U . . .
H46B H 0.946382 0.571993 0.727675 0.055 Uiso 1 1 calc R U . . .
C47 C 0.6614(4) 0.5219(3) 0.6951(3) 0.0437(11) Uani 1 1 d . . . . .
H47A H 0.693701 0.464132 0.695788 0.052 Uiso 1 1 calc R U . . .
H47B H 0.670927 0.562128 0.760083 0.052 Uiso 1 1 calc R U . . .
C48 C 0.7602(4) 0.5928(3) 0.6660(3) 0.0463(12) Uani 1 1 d . . . . .
H48A H 0.732598 0.653327 0.669456 0.056 Uiso 1 1 calc R U . . .
H48B H 0.746567 0.554072 0.599713 0.056 Uiso 1 1 calc R U . . .
C49 C 0.0651(4) 0.7513(3) 0.3512(3) 0.0474(12) Uani 1 1 d . . . . .
H49A H 0.092373 0.826622 0.364237 0.057 Uiso 1 1 calc R U . . .
H49B H -0.034502 0.711469 0.301125 0.057 Uiso 1 1 calc R U . . .
C50 C 0.2612(4) 0.5603(3) 0.7605(3) 0.0440(11) Uani 1 1 d . . . . .
H50A H 0.168978 0.533614 0.705260 0.053 Uiso 1 1 calc R U . . .
H50B H 0.312962 0.636225 0.777839 0.053 Uiso 1 1 calc R U . . .
C51 C 0.5544(4) 0.7883(3) 0.3294(3) 0.0467(12) Uani 1 1 d . . . . .
H51A H 0.545991 0.714807 0.310713 0.056 Uiso 1 1 calc R U . . .
H51B H 0.524499 0.806791 0.384308 0.056 Uiso 1 1 calc R U . . .
C52 C 0.2219(4) 0.5470(3) 0.8426(3) 0.0493(12) Uani 1 1 d . . . . .
H52A H 0.159894 0.585212 0.856834 0.059 Uiso 1 1 calc R U . . .
H52B H 0.168126 0.472181 0.825537 0.059 Uiso 1 1 calc R U . . .
H52C H 0.312295 0.574925 0.898210 0.059 Uiso 1 1 calc R U . . .
C53 C 0.0613(5) 0.7362(4) 0.4399(4) 0.0616(14) Uani 1 1 d . . . . .
H53A H -0.010166 0.760660 0.459884 0.074 Uiso 1 1 calc R U . . .
H53B H 0.032403 0.661468 0.427079 0.074 Uiso 1 1 calc R U . . .
H53C H 0.159268 0.776612 0.490186 0.074 Uiso 1 1 calc R U . . .
C54 C 1.0246(5) 0.7008(3) 0.6979(4) 0.0606(14) Uani 1 1 d . . . . .
H54A H 1.126522 0.724446 0.740511 0.073 Uiso 1 1 calc R U . . .
H54B H 1.012935 0.659759 0.633304 0.073 Uiso 1 1 calc R U . . .
H54C H 1.001286 0.762011 0.699986 0.073 Uiso 1 1 calc R U . . .
C55 C 0.7148(5) 0.8609(3) 0.3581(3) 0.0596(14) Uani 1 1 d . . . . .
H55A H 0.780162 0.840460 0.399016 0.072 Uiso 1 1 calc R U . . .
H55B H 0.738810 0.852129 0.300846 0.072 Uiso 1 1 calc R U . . .
C56 C 0.7435(6) 0.9731(4) 0.4092(4) 0.0761(17) Uani 1 1 d . . . . .
H56A H 0.847198 1.016736 0.426234 0.091 Uiso 1 1 calc R U . . .
H56B H 0.680513 0.994148 0.368483 0.091 Uiso 1 1 calc R U . . .
H56C H 0.721856 0.982481 0.466631 0.091 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
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)
;
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
O3 S1 O8 119.06(15) . . ?
O3 S1 N9 110.67(13) . . ?
O8 S1 N9 102.63(15) . . ?
O3 S1 C20 108.09(16) . . ?
O8 S1 C20 109.09(15) . . ?
N9 S1 C20 106.61(16) . . ?
O6 S2 O7 118.66(14) . . ?
O6 S2 N11 103.18(15) . . ?
O7 S2 N11 110.66(15) . . ?
O6 S2 C28 110.03(16) . . ?
O7 S2 C28 107.47(15) . . ?
N11 S2 C28 106.18(16) . . ?
C16 N9 S1 125.5(2) . . ?
C17 N11 S2 128.2(2) . . ?
C24 N12 C40 120.2(3) . . ?
C24 N12 C41 121.6(3) . . ?
C40 N12 C41 117.6(3) . . ?
C37 N14 C45 122.6(3) . . ?
C37 N14 C47 119.9(3) . . ?
C45 N14 C47 117.0(3) . . ?
C16 C15 C32 118.4(3) . . ?
C16 C15 C21 121.5(3) . . ?
C32 C15 C21 120.2(3) . . ?
C25 C16 C15 120.3(3) . . ?
C25 C16 N9 122.0(3) . . ?
C15 C16 N9 117.7(3) . . ?
C30 C17 C32 119.8(3) . . ?
C30 C17 N11 121.6(3) . . ?
C32 C17 N11 118.7(3) . . ?
C27 C18 C19 120.8(3) . . ?
C27 C18 C22 119.1(3) . . ?
C19 C18 C22 120.0(3) . . ?
O5 C19 C18 120.4(3) . . ?
O5 C19 C32 118.4(3) . . ?
C18 C19 C32 121.2(3) . . ?
C34 C20 C35 118.5(3) . . ?
C34 C20 S1 119.0(3) . . ?
C35 C20 S1 122.5(3) . . ?
O4 C21 C22 119.5(3) . . ?
O4 C21 C15 120.0(3) . . ?
C22 C21 C15 120.5(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 C18 119.9(3) . . ?
C21 C22 C18 119.5(3) . . ?
N10 C23 C22 124.9(3) . . ?
N10 C23 C33 116.2(3) . . ?
C22 C23 C33 118.9(3) . . ?
N12 C24 C36 120.8(3) . . ?
N12 C24 C31 122.1(3) . . ?
C36 C24 C31 117.1(3) . . ?
C30 C25 C16 121.0(3) . . ?
C30 C25 H25 119.5 . . ?
C16 C25 H25 119.5 . . ?
C38 C26 C28 120.6(4) . . ?
C38 C26 H26 119.7 . . ?
C28 C26 H26 119.7 . . ?
N13 C27 C18 123.5(4) . . ?
N13 C27 C29 117.7(3) . . ?
C18 C27 C29 118.8(3) . . ?
C39 C28 C26 119.6(4) . . ?
C39 C28 S2 120.0(3) . . ?
C26 C28 S2 120.0(3) . . ?
C33 C29 C27 122.4(3) . . ?
C33 C29 H29 118.8 . . ?
C27 C29 H29 118.8 . . ?
C25 C30 C17 120.5(3) . . ?
C25 C30 H30 119.7 . . ?
C17 C30 H30 119.7 . . ?
C35 C31 C24 121.5(3) . . ?
C35 C31 H31 119.3 . . ?
C24 C31 H31 119.3 . . ?
C17 C32 C15 119.9(3) . . ?
C17 C32 C19 121.5(3) . . ?
C15 C32 C19 118.6(3) . . ?
C29 C33 C23 120.8(3) . . ?
C29 C33 H33 119.6 . . ?
C23 C33 H33 119.6 . . ?
C36 C34 C20 121.2(4) . . ?
C36 C34 H34 119.4 . . ?
C20 C34 H34 119.4 . . ?
C31 C35 C20 120.6(3) . . ?
C31 C35 H35 119.7 . . ?
C20 C35 H35 119.7 . . ?
C34 C36 C24 121.2(3) . . ?
C34 C36 H36 119.4 . . ?
C24 C36 H36 119.4 . . ?
N14 C37 C42 121.0(4) . . ?
N14 C37 C38 121.4(3) . . ?
C42 C37 C38 117.7(4) . . ?
C26 C38 C37 121.1(4) . . ?
C26 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C28 C39 C42 120.4(3) . . ?
C28 C39 H39 119.8 . . ?
C42 C39 H39 119.8 . . ?
N12 C40 C51 114.3(3) . . ?
N12 C40 H40A 108.7 . . ?
C51 C40 H40A 108.7 . . ?
N12 C40 H40B 108.7 . . ?
C51 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
N12 C41 C43 114.7(3) . . ?
N12 C41 H41A 108.6 . . ?
C43 C41 H41A 108.6 . . ?
N12 C41 H41B 108.6 . . ?
C43 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C39 C42 C37 120.5(4) . . ?
C39 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C49 C43 C41 113.7(3) . . ?
C49 C43 H43A 108.8 . . ?
C41 C43 H43A 108.8 . . ?
C49 C43 H43B 108.8 . . ?
C41 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 C50 113.2(3) . . ?
C45 C44 H44A 108.9 . . ?
C50 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C50 C44 H44B 108.9 . . ?
H44A C44 H44B 107.8 . . ?
N14 C45 C44 114.1(3) . . ?
N14 C45 H45A 108.7 . . ?
C44 C45 H45A 108.7 . . ?
N14 C45 H45B 108.7 . . ?
C44 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C54 C46 C48 112.8(3) . . ?
C54 C46 H46A 109.0 . . ?
C48 C46 H46A 109.0 . . ?
C54 C46 H46B 109.0 . . ?
C48 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
N14 C47 C48 112.7(3) . . ?
N14 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
N14 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 C46 111.5(3) . . ?
C47 C48 H48A 109.3 . . ?
C46 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C46 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C53 C49 C43 112.3(3) . . ?
C53 C49 H49A 109.1 . . ?
C43 C49 H49A 109.1 . . ?
C53 C49 H49B 109.1 . . ?
C43 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C44 C50 C52 114.0(3) . . ?
C44 C50 H50A 108.8 . . ?
C52 C50 H50A 108.8 . . ?
C44 C50 H50B 108.8 . . ?
C52 C50 H50B 108.8 . . ?
H50A C50 H50B 107.6 . . ?
C40 C51 C55 112.1(3) . . ?
C40 C51 H51A 109.2 . . ?
C55 C51 H51A 109.2 . . ?
C40 C51 H51B 109.2 . . ?
C55 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C46 C54 H54A 109.5 . . ?
C46 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C46 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C51 112.2(4) . . ?
C56 C55 H55A 109.2 . . ?
C51 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C51 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.436(2) . ?
S1 O8 1.438(3) . ?
S1 N9 1.633(3) . ?
S1 C20 1.739(4) . ?
S2 O6 1.428(2) . ?
S2 O7 1.429(2) . ?
S2 N11 1.625(3) . ?
S2 C28 1.748(4) . ?
O4 C21 1.264(4) . ?
O5 C19 1.271(4) . ?
N9 C16 1.422(4) . ?
N10 C23 1.363(4) . ?
N11 C17 1.413(4) . ?
N12 C24 1.373(5) . ?
N12 C40 1.458(4) . ?
N12 C41 1.465(5) . ?
N13 C27 1.364(4) . ?
N14 C37 1.385(5) . ?
N14 C45 1.456(5) . ?
N14 C47 1.482(5) . ?
C15 C16 1.411(4) . ?
C15 C32 1.429(4) . ?
C15 C21 1.473(5) . ?
C16 C25 1.384(5) . ?
C17 C30 1.389(4) . ?
C17 C32 1.405(5) . ?
C18 C27 1.408(4) . ?
C18 C19 1.422(5) . ?
C18 C22 1.460(4) . ?
C19 C32 1.480(4) . ?
C20 C34 1.393(5) . ?
C20 C35 1.389(5) . ?
C21 C22 1.434(4) . ?
C22 C23 1.403(5) . ?
C23 C33 1.433(4) . ?
C24 C36 1.406(5) . ?
C24 C31 1.404(5) . ?
C25 C30 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C38 1.357(5) . ?
C26 C28 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C29 1.421(5) . ?
C28 C39 1.371(5) . ?
C29 C33 1.349(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C35 1.377(5) . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.368(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.396(5) . ?
C37 C38 1.402(5) . ?
C38 H38 0.9500 . ?
C39 C42 1.383(5) . ?
C39 H39 0.9500 . ?
C40 C51 1.528(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C43 1.520(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 0.9500 . ?
C43 C49 1.512(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.511(5) . ?
C44 C50 1.522(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C54 1.521(5) . ?
C46 C48 1.516(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.498(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C53 1.514(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.522(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C55 1.530(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.485(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 N9 C16 -35.0(3) . . . . ?
O8 S1 N9 C16 -163.1(3) . . . . ?
C20 S1 N9 C16 82.3(3) . . . . ?
O6 S2 N11 C17 178.7(3) . . . . ?
O7 S2 N11 C17 50.8(3) . . . . ?
C28 S2 N11 C17 -65.5(3) . . . . ?
C32 C15 C16 C25 3.5(5) . . . . ?
C21 C15 C16 C25 -176.9(3) . . . . ?
C32 C15 C16 N9 -177.9(3) . . . . ?
C21 C15 C16 N9 1.7(5) . . . . ?
S1 N9 C16 C25 -19.5(5) . . . . ?
S1 N9 C16 C15 161.9(3) . . . . ?
S2 N11 C17 C30 -6.2(5) . . . . ?
S2 N11 C17 C32 174.5(3) . . . . ?
C27 C18 C19 O5 -2.6(5) . . . . ?
C22 C18 C19 O5 179.1(3) . . . . ?
C27 C18 C19 C32 177.1(3) . . . . ?
C22 C18 C19 C32 -1.2(5) . . . . ?
O3 S1 C20 C34 169.9(2) . . . . ?
O8 S1 C20 C34 -59.3(3) . . . . ?
N9 S1 C20 C34 50.8(3) . . . . ?
O3 S1 C20 C35 -13.6(3) . . . . ?
O8 S1 C20 C35 117.2(3) . . . . ?
N9 S1 C20 C35 -132.6(3) . . . . ?
C16 C15 C21 O4 -1.6(5) . . . . ?
C32 C15 C21 O4 178.0(3) . . . . ?
C16 C15 C21 C22 177.6(3) . . . . ?
C32 C15 C21 C22 -2.7(5) . . . . ?
O4 C21 C22 C23 3.4(5) . . . . ?
C15 C21 C22 C23 -175.8(3) . . . . ?
O4 C21 C22 C18 -178.2(3) . . . . ?
C15 C21 C22 C18 2.6(5) . . . . ?
C27 C18 C22 C23 -0.6(5) . . . . ?
C19 C18 C22 C23 177.8(3) . . . . ?
C27 C18 C22 C21 -179.0(3) . . . . ?
C19 C18 C22 C21 -0.6(5) . . . . ?
C21 C22 C23 N10 -1.1(6) . . . . ?
C18 C22 C23 N10 -179.5(3) . . . . ?
C21 C22 C23 C33 179.0(3) . . . . ?
C18 C22 C23 C33 0.6(5) . . . . ?
C40 N12 C24 C36 -6.8(5) . . . . ?
C41 N12 C24 C36 -177.6(3) . . . . ?
C40 N12 C24 C31 174.2(3) . . . . ?
C41 N12 C24 C31 3.3(5) . . . . ?
C15 C16 C25 C30 -4.1(5) . . . . ?
N9 C16 C25 C30 177.3(3) . . . . ?
C19 C18 C27 N13 1.6(6) . . . . ?
C22 C18 C27 N13 179.9(3) . . . . ?
C19 C18 C27 C29 -178.5(3) . . . . ?
C22 C18 C27 C29 -0.1(5) . . . . ?
C38 C26 C28 C39 -1.6(5) . . . . ?
C38 C26 C28 S2 -174.5(3) . . . . ?
O6 S2 C28 C39 -104.9(3) . . . . ?
O7 S2 C28 C39 25.6(3) . . . . ?
N11 S2 C28 C39 144.1(3) . . . . ?
O6 S2 C28 C26 67.9(3) . . . . ?
O7 S2 C28 C26 -161.5(3) . . . . ?
N11 S2 C28 C26 -43.1(3) . . . . ?
N13 C27 C29 C33 -179.2(3) . . . . ?
C18 C27 C29 C33 0.9(6) . . . . ?
C16 C25 C30 C17 1.1(5) . . . . ?
C32 C17 C30 C25 2.4(5) . . . . ?
N11 C17 C30 C25 -176.8(3) . . . . ?
N12 C24 C31 C35 178.4(3) . . . . ?
C36 C24 C31 C35 -0.7(5) . . . . ?
C30 C17 C32 C15 -2.9(5) . . . . ?
N11 C17 C32 C15 176.4(3) . . . . ?
C30 C17 C32 C19 176.5(3) . . . . ?
N11 C17 C32 C19 -4.2(5) . . . . ?
C16 C15 C32 C17 0.0(5) . . . . ?
C21 C15 C32 C17 -179.6(3) . . . . ?
C16 C15 C32 C19 -179.5(3) . . . . ?
C21 C15 C32 C19 0.9(5) . . . . ?
O5 C19 C32 C17 1.3(5) . . . . ?
C18 C19 C32 C17 -178.4(3) . . . . ?
O5 C19 C32 C15 -179.2(3) . . . . ?
C18 C19 C32 C15 1.1(5) . . . . ?
C27 C29 C33 C23 -0.8(6) . . . . ?
N10 C23 C33 C29 -179.8(3) . . . . ?
C22 C23 C33 C29 0.1(5) . . . . ?
C35 C20 C34 C36 -2.2(5) . . . . ?
S1 C20 C34 C36 174.5(3) . . . . ?
C24 C31 C35 C20 -0.2(5) . . . . ?
C34 C20 C35 C31 1.6(5) . . . . ?
S1 C20 C35 C31 -174.9(3) . . . . ?
C20 C34 C36 C24 1.3(5) . . . . ?
N12 C24 C36 C34 -179.0(3) . . . . ?
C31 C24 C36 C34 0.1(5) . . . . ?
C45 N14 C37 C42 -11.6(5) . . . . ?
C47 N14 C37 C42 160.4(3) . . . . ?
C45 N14 C37 C38 168.5(3) . . . . ?
C47 N14 C37 C38 -19.5(5) . . . . ?
C28 C26 C38 C37 1.4(5) . . . . ?
N14 C37 C38 C26 178.4(3) . . . . ?
C42 C37 C38 C26 -1.6(5) . . . . ?
C26 C28 C39 C42 1.9(5) . . . . ?
S2 C28 C39 C42 174.8(2) . . . . ?
C24 N12 C40 C51 -72.4(5) . . . . ?
C41 N12 C40 C51 98.8(4) . . . . ?
C24 N12 C41 C43 84.4(4) . . . . ?
C40 N12 C41 C43 -86.6(4) . . . . ?
C28 C39 C42 C37 -2.1(5) . . . . ?
N14 C37 C42 C39 -178.1(3) . . . . ?
C38 C37 C42 C39 1.9(5) . . . . ?
N12 C41 C43 C49 172.5(3) . . . . ?
C37 N14 C45 C44 91.4(4) . . . . ?
C47 N14 C45 C44 -80.8(4) . . . . ?
C50 C44 C45 N14 -179.7(3) . . . . ?
C37 N14 C47 C48 91.8(4) . . . . ?
C45 N14 C47 C48 -95.8(4) . . . . ?
N14 C47 C48 C46 -176.4(3) . . . . ?
C54 C46 C48 C47 177.2(4) . . . . ?
C41 C43 C49 C53 -177.1(3) . . . . ?
C45 C44 C50 C52 -172.1(3) . . . . ?
N12 C40 C51 C55 165.9(4) . . . . ?
C40 C51 C55 C56 73.2(5) . . . . ?
