#------------------------------------------------------------------------------
#$Date: 2021-10-04 23:44:39 +0300 (Mon, 04 Oct 2021) $
#$Revision: 269540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243668.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_7243668
loop_
_publ_author_name
'Rai, Sunil K.'
'Baidya, Debjani'
'Nangia, Ashwini K.'
_publ_section_title
;
 Salts, solvates and hydrates of the multi-kinase inhibitor drug pazopanib
 with hydroxybenzoic acids
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5994
_journal_page_last               6011
_journal_paper_doi               10.1039/D1CE00785H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C21 H23 N7 O2 S, C4 H8 O'
_chemical_formula_sum            'C25 H31 N7 O3 S'
_chemical_formula_weight         509.63
_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   mixed
_audit_creation_date             2019-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                105.473(11)
_cell_angle_beta                 91.683(11)
_cell_angle_gamma                97.049(16)
_cell_formula_units_Z            4
_cell_length_a                   11.358(4)
_cell_length_b                   14.023(6)
_cell_length_c                   16.340(6)
_cell_measurement_reflns_used    9472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.40
_cell_volume                     2484.0(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            161490
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.464
_diffrn_reflns_theta_min         2.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       cube
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   0.946
_exptl_transmission_factor_min   0.940
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         16408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0427
_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)+(0.0544P)²+1.3005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15082
_reflns_number_total             16408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00785h2.cif
_cod_data_source_block           PAZ_THF
_cod_original_cell_volume        2484.1(17)
_cod_database_code               7243668
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.940
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C50(H50A,H50B), C49(H49A,H49B), C48(H48A,H48B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C6(H6A), C20(H20), C13(H13), C12(H12), C9(H9), C8(H8), C16(H16),
 C17(H17), C38(H38), C37(H37), N13(H13A), C27(H27), C29(H29), C30(H30),
 C33(H33), C34(H34), C41(H41)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C),
 C42(H42A,H42B,H42C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C31(H31A,H31B,
 H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.68723(2) 0.68782(2) 0.65589(2) 0.01080(6) Uani 1 1 d . . . . .
S2 S 0.72881(2) 0.76940(2) 0.35585(2) 0.01172(6) Uani 1 1 d . . . . .
O6 O 0.49488(10) 0.80874(10) 0.07153(9) 0.0368(3) Uani 1 1 d . . . . .
O1 O 0.72094(8) 0.71460(7) 0.57973(5) 0.01858(17) Uani 1 1 d . . . . .
O2 O 0.74706(8) 0.61399(6) 0.68062(5) 0.01521(15) Uani 1 1 d . . . . .
O3 O 0.75090(9) 0.85355(6) 0.32108(6) 0.02033(18) Uani 1 1 d . . . . .
O4 O 0.60992(8) 0.74115(7) 0.37723(6) 0.01933(17) Uani 1 1 d . . . . .
N3 N 0.86814(9) 1.15276(7) 1.16334(6) 0.01368(17) Uani 1 1 d . . . . .
N4 N 0.86783(8) 1.00441(7) 1.05942(6) 0.01091(16) Uani 1 1 d . . . . .
N6 N 0.85616(9) 0.84937(7) 0.95770(6) 0.01221(16) Uani 1 1 d . . . . .
H6 H 0.874698 0.789891 0.947980 0.015 Uiso 1 1 calc R . . . .
N2 N 0.66156(9) 1.28620(7) 1.42092(6) 0.01393(17) Uani 1 1 d . . . . .
O5 O 0.48636(9) 0.57944(8) 0.78551(6) 0.0258(2) Uani 1 1 d . . . . .
N11 N 0.85001(8) 0.48130(7) -0.03716(6) 0.01105(16) Uani 1 1 d . . . . .
N8 N 0.93003(9) 0.15895(7) -0.42226(6) 0.01374(17) Uani 1 1 d . . . . .
N9 N 0.85630(9) 0.10657(7) -0.49125(6) 0.01302(17) Uani 1 1 d . . . . .
N12 N 0.90702(9) 0.63503(7) -0.07446(6) 0.01272(17) Uani 1 1 d . . . . .
C47 C 0.50081(15) 0.89896(13) 0.04561(11) 0.0332(3) Uani 1 1 d . . . . .
H47A H 0.421383 0.913789 0.035358 0.040 Uiso 1 1 calc R . . . .
H47B H 0.541908 0.892041 -0.006434 0.040 Uiso 1 1 calc R . . . .
C50 C 0.59743(13) 0.82129(14) 0.12803(13) 0.0358(4) Uani 1 1 d . . . . .
H50A H 0.667849 0.810070 0.096552 0.043 Uiso 1 1 calc R . . . .
H50B H 0.587310 0.775397 0.163205 0.043 Uiso 1 1 calc R . . . .
C49 C 0.60698(15) 0.92819(14) 0.18170(11) 0.0360(4) Uani 1 1 d . . . . .
H49A H 0.687843 0.953492 0.204908 0.043 Uiso 1 1 calc R . . . .
H49B H 0.554361 0.934574 0.227987 0.043 Uiso 1 1 calc R . . . .
C48 C 0.56852(13) 0.98272(12) 0.11765(10) 0.0293(3) Uani 1 1 d . . . . .
H48A H 0.517511 1.031837 0.142929 0.035 Uiso 1 1 calc R . . . .
H48B H 0.636976 1.015801 0.097189 0.035 Uiso 1 1 calc R . . . .
C3 C 0.90593(11) 1.42464(9) 1.57865(7) 0.0157(2) Uani 1 1 d . . . . .
H3A H 0.920352 1.382961 1.614889 0.024 Uiso 1 1 calc GR . . . .
H3B H 0.865403 1.478286 1.608855 0.024 Uiso 1 1 calc GR . . . .
H3C H 0.980312 1.451583 1.561907 0.024 Uiso 1 1 calc GR . . . .
C2 C 0.83100(10) 1.36426(8) 1.50149(7) 0.01147(18) Uani 1 1 d . . . . .
C4 C 0.86460(9) 1.31604(8) 1.42019(6) 0.01035(17) Uani 1 1 d . . . . .
C5 C 0.75591(9) 1.26919(8) 1.37289(7) 0.01110(18) Uani 1 1 d . . . . .
C6 C 0.75568(10) 1.21264(8) 1.28661(7) 0.01279(18) Uani 1 1 d . . . . .
H6A H 0.685300 1.181084 1.255316 0.015 Uiso 1 1 calc R . . . .
C7 C 0.86400(10) 1.20653(8) 1.25129(7) 0.01158(18) Uani 1 1 d . . . . .
C11 C 0.89383(10) 1.05701(8) 1.14125(7) 0.01082(18) Uani 1 1 d . . . . .
C14 C 0.88751(9) 0.90888(8) 1.03867(6) 0.01028(17) Uani 1 1 d . . . . .
C15 C 0.79896(9) 0.86954(8) 0.88832(7) 0.01058(17) Uani 1 1 d . . . . .
C20 C 0.76524(9) 0.78711(8) 0.81768(7) 0.01076(17) Uani 1 1 d . . . . .
H20 H 0.777286 0.723783 0.820961 0.013 Uiso 1 1 calc R . . . .
C19 C 0.71410(9) 0.79807(8) 0.74272(7) 0.01086(17) Uani 1 1 d . . . . .
C18 C 0.68865(10) 0.89155(8) 0.73575(7) 0.01409(19) Uani 1 1 d . . . . .
C21 C 0.63032(13) 0.90734(10) 0.65686(8) 0.0229(3) Uani 1 1 d . . . . .
H21A H 0.685024 0.899434 0.612617 0.034 Uiso 1 1 calc GR . . . .
H21B H 0.608352 0.973437 0.669666 0.034 Uiso 1 1 calc GR . . . .
H21C H 0.560562 0.859156 0.638237 0.034 Uiso 1 1 calc GR . . . .
N5 N 0.93422(9) 0.86042(7) 1.09055(6) 0.01301(17) Uani 1 1 d . . . . .
C13 C 0.96318(10) 0.91688(8) 1.17105(7) 0.01355(19) Uani 1 1 d . . . . .
H13 H 0.998056 0.887599 1.208723 0.016 Uiso 1 1 calc R . . . .
C12 C 0.94455(10) 1.01475(8) 1.20104(7) 0.01327(19) Uani 1 1 d . . . . .
H12 H 0.964143 1.051031 1.257329 0.016 Uiso 1 1 calc R . . . .
C10 C 0.82637(12) 1.19757(9) 1.09880(7) 0.0178(2) Uani 1 1 d . . . . .
H10A H 0.742974 1.175606 1.085022 0.027 Uiso 1 1 calc GR . . . .
H10B H 0.869137 1.177569 1.048593 0.027 Uiso 1 1 calc GR . . . .
H10C H 0.839523 1.268997 1.120311 0.027 Uiso 1 1 calc GR . . . .
N1 N 0.71155(9) 1.34412(7) 1.49781(6) 0.01299(17) Uani 1 1 d . . . . .
C9 C 0.97454(10) 1.30796(8) 1.38234(7) 0.01219(18) Uani 1 1 d . . . . .
H9 H 1.045729 1.338238 1.413118 0.015 Uiso 1 1 calc R . . . .
C8 C 0.97286(10) 1.25377(8) 1.29834(7) 0.01267(18) Uani 1 1 d . . . . .
H8 H 1.044054 1.247940 1.271915 0.015 Uiso 1 1 calc R . . . .
C1 C 0.63253(11) 1.37873(10) 1.56549(8) 0.0202(2) Uani 1 1 d . . . . .
H1A H 0.613377 1.443185 1.564362 0.030 Uiso 1 1 calc GR . . . .
H1B H 0.671546 1.383455 1.619618 0.030 Uiso 1 1 calc GR . . . .
H1C H 0.560856 1.332239 1.556864 0.030 Uiso 1 1 calc GR . . . .
C16 C 0.77555(10) 0.96348(8) 0.88243(7) 0.01414(19) Uani 1 1 d . . . . .
H16 H 0.796352 1.019726 0.928118 0.017 Uiso 1 1 calc R . . . .
C17 C 0.72077(11) 0.97202(8) 0.80748(8) 0.0165(2) Uani 1 1 d . . . . .
H17 H 0.704822 1.034803 0.805271 0.020 Uiso 1 1 calc R . . . .
N7 N 0.54807(9) 0.64709(8) 0.64411(7) 0.01530(18) Uani 1 1 d . . . . .
H7A H 0.5024(16) 0.6821(13) 0.6217(11) 0.018 Uiso 1 1 d R . . . .
H7B H 0.5236(16) 0.6267(13) 0.6889(11) 0.018 Uiso 1 1 d R . . . .
C43 C 0.48808(14) 0.64450(12) 0.87059(10) 0.0282(3) Uani 1 1 d . . . . .
H43A H 0.407788 0.649573 0.888303 0.034 Uiso 1 1 calc R . . . .
H43B H 0.527236 0.710836 0.873237 0.034 Uiso 1 1 calc R . . . .
C44 C 0.55649(16) 0.59731(15) 0.92713(10) 0.0372(4) Uani 1 1 d . . . . .
H44A H 0.528320 0.611429 0.984034 0.045 Uiso 1 1 calc R . . . .
H44B H 0.641087 0.620187 0.930589 0.045 Uiso 1 1 calc R . . . .
C45 C 0.52857(15) 0.48661(14) 0.88058(11) 0.0332(3) Uani 1 1 d . . . . .
H45A H 0.587748 0.448812 0.895665 0.040 Uiso 1 1 calc R . . . .
H45B H 0.450497 0.458672 0.892269 0.040 Uiso 1 1 calc R . . . .
C46 C 0.53312(13) 0.48898(11) 0.78866(10) 0.0257(3) Uani 1 1 d . . . . .
H46A H 0.614182 0.490516 0.771436 0.031 Uiso 1 1 calc R . . . .
H46B H 0.484878 0.430803 0.751499 0.031 Uiso 1 1 calc R . . . .
C42 C 0.73106(12) 0.54571(9) 0.37234(7) 0.0173(2) Uani 1 1 d . . . . .
H42A H 0.726609 0.475028 0.364629 0.026 Uiso 1 1 calc GR . . . .
H42B H 0.654455 0.566046 0.385098 0.026 Uiso 1 1 calc GR . . . .
H42C H 0.788008 0.580276 0.418499 0.026 Uiso 1 1 calc GR . . . .
C39 C 0.76900(10) 0.57056(8) 0.29172(7) 0.01208(18) Uani 1 1 d . . . . .
C38 C 0.80233(11) 0.49640(8) 0.22412(7) 0.01450(19) Uani 1 1 d . . . . .
H38 H 0.801007 0.432362 0.230554 0.017 Uiso 1 1 calc R . . . .
C37 C 0.83755(10) 0.51325(8) 0.14738(7) 0.01335(19) Uani 1 1 d . . . . .
H37 H 0.858766 0.461268 0.104261 0.016 Uiso 1 1 calc R . . . .
C36 C 0.84068(9) 0.60902(8) 0.13582(6) 0.01055(17) Uani 1 1 d . . . . .
N13 N 0.87914(9) 0.63743(7) 0.06371(6) 0.01246(17) Uani 1 1 d . . . . .
H13A H 0.906964 0.699455 0.072689 0.015 Uiso 1 1 calc R . . . .
C35 C 0.87874(9) 0.58058(8) -0.01897(6) 0.01034(17) Uani 1 1 d . . . . .
C32 C 0.84386(9) 0.43032(8) -0.12016(7) 0.01082(17) Uani 1 1 d . . . . .
N10 N 0.81320(10) 0.32974(7) -0.13859(6) 0.01431(18) Uani 1 1 d . . . . .
C28 C 0.79039(10) 0.26936(8) -0.22492(7) 0.01217(18) Uani 1 1 d . . . . .
C27 C 0.88324(10) 0.24730(8) -0.27562(7) 0.01244(18) Uani 1 1 d . . . . .
H27 H 0.961741 0.269899 -0.255015 0.015 Uiso 1 1 calc R . . . .
C26 C 0.85435(9) 0.18855(8) -0.36082(7) 0.01088(18) Uani 1 1 d . . . . .
C22 C 0.90934(12) 0.06482(9) -0.57109(7) 0.0178(2) Uani 1 1 d . . . . .
H22A H 0.939764 0.117838 -0.594843 0.027 Uiso 1 1 calc GR . . . .
H22B H 0.850079 0.019477 -0.610401 0.027 Uiso 1 1 calc GR . . . .
H22C H 0.973052 0.029697 -0.560511 0.027 Uiso 1 1 calc GR . . . .
C24 C 0.64304(11) 0.04952(9) -0.54339(8) 0.0192(2) Uani 1 1 d . . . . .
H24A H 0.659346 0.065889 -0.595714 0.029 Uiso 1 1 calc GR . . . .
H24B H 0.568568 0.070366 -0.524784 0.029 Uiso 1 1 calc GR . . . .
H24C H 0.638876 -0.021327 -0.552252 0.029 Uiso 1 1 calc GR . . . .
C23 C 0.73975(10) 0.10173(8) -0.47730(7) 0.01247(18) Uani 1 1 d . . . . .
C29 C 0.66943(10) 0.23469(8) -0.25506(7) 0.0149(2) Uani 1 1 d . . . . .
H29 H 0.609331 0.250576 -0.218378 0.018 Uiso 1 1 calc R . . . .
C30 C 0.64019(10) 0.17812(8) -0.33756(7) 0.01456(19) Uani 1 1 d . . . . .
H30 H 0.561267 0.155879 -0.357213 0.017 Uiso 1 1 calc R . . . .
C25 C 0.73393(9) 0.15478(8) -0.39163(7) 0.01119(18) Uani 1 1 d . . . . .
C31 C 0.79358(13) 0.28102(9) -0.07038(8) 0.0199(2) Uani 1 1 d . . . . .
H31A H 0.861767 0.299483 -0.030554 0.030 Uiso 1 1 calc GR . . . .
H31B H 0.781423 0.209878 -0.094147 0.030 Uiso 1 1 calc GR . . . .
H31C H 0.724665 0.301760 -0.041685 0.030 Uiso 1 1 calc GR . . . .
C33 C 0.86741(10) 0.47956(8) -0.18406(7) 0.01312(19) Uani 1 1 d . . . . .
H33 H 0.860537 0.445216 -0.241520 0.016 Uiso 1 1 calc R . . . .
C34 C 0.90097(10) 0.58084(8) -0.15665(7) 0.01256(18) Uani 1 1 d . . . . .
H34 H 0.920875 0.614409 -0.197351 0.015 Uiso 1 1 calc R . . . .
C40 C 0.77286(9) 0.66617(8) 0.27859(7) 0.01052(17) Uani 1 1 d . . . . .
N14 N 0.81331(9) 0.79279(8) 0.44122(6) 0.01534(18) Uani 1 1 d . . . . .
H14A H 0.8885(16) 0.8045(13) 0.4349(11) 0.018 Uiso 1 1 d R . . . .
H14B H 0.7909(16) 0.7581(13) 0.4768(11) 0.018 Uiso 1 1 d R . . . .
C41 C 0.80752(9) 0.68490(8) 0.20248(7) 0.01094(17) Uani 1 1 d . . . . .
H41 H 0.808629 0.748848 0.195886 0.013 Uiso 1 1 calc R . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C19 107.86(6) . . ?
O1 S1 N7 107.83(6) . . ?
O2 S1 O1 118.08(6) . . ?
O2 S1 C19 106.18(6) . . ?
O2 S1 N7 107.21(6) . . ?
N7 S1 C19 109.50(5) . . ?
O3 S2 O4 118.61(6) . . ?
O3 S2 C40 105.78(6) . . ?
O3 S2 N14 107.58(6) . . ?
O4 S2 C40 108.45(6) . . ?
O4 S2 N14 106.99(6) . . ?
N14 S2 C40 109.20(6) . . ?
C50 O6 C47 105.64(12) . . ?
C7 N3 C10 117.89(9) . . ?
C11 N3 C7 120.78(9) . . ?
C11 N3 C10 120.66(9) . . ?
C14 N4 C11 116.60(9) . . ?
C14 N6 H6 114.7 . . ?
C14 N6 C15 130.63(9) . . ?
C15 N6 H6 114.7 . . ?
C5 N2 N1 103.72(9) . . ?
C43 O5 C46 109.46(11) . . ?
C35 N11 C32 116.51(9) . . ?
C26 N8 N9 103.57(9) . . ?
N8 N9 C22 118.35(10) . . ?
C23 N9 N8 114.47(9) . . ?
C23 N9 C22 127.16(10) . . ?
C34 N12 C35 114.30(10) . . ?
O6 C47 H47A 110.3 . . ?
O6 C47 H47B 110.3 . . ?
O6 C47 C48 107.32(13) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
O6 C50 H50A 110.9 . . ?
O6 C50 H50B 110.9 . . ?
O6 C50 C49 104.49(13) . . ?
H50A C50 H50B 108.9 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
C50 C49 H49A 111.2 . . ?
C50 C49 H49B 111.2 . . ?
C50 C49 C48 102.60(14) . . ?
H49A C49 H49B 109.2 . . ?
C48 C49 H49A 111.2 . . ?
C48 C49 H49B 111.2 . . ?
C47 C48 C49 103.60(14) . . ?
C47 C48 H48A 111.0 . . ?
C47 C48 H48B 111.0 . . ?
C49 C48 H48A 111.0 . . ?
C49 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C4 C2 C3 129.88(10) . . ?
N1 C2 C3 124.54(10) . . ?
N1 C2 C4 105.58(9) . . ?
C2 C4 C5 104.94(9) . . ?
C2 C4 C9 134.23(10) . . ?
C9 C4 C5 120.83(10) . . ?
N2 C5 C4 111.29(10) . . ?
N2 C5 C6 128.04(10) . . ?
C6 C5 C4 120.67(10) . . ?
C5 C6 H6A 121.4 . . ?
C7 C6 C5 117.22(10) . . ?
C7 C6 H6A 121.4 . . ?
C6 C7 N3 119.33(10) . . ?
C6 C7 C8 122.24(10) . . ?
C8 C7 N3 118.42(10) . . ?
N3 C11 C12 121.87(10) . . ?
N4 C11 N3 116.58(9) . . ?
N4 C11 C12 121.55(10) . . ?
N4 C14 N6 119.59(9) . . ?
N4 C14 N5 126.90(10) . . ?
N5 C14 N6 113.49(9) . . ?
N6 C15 C20 115.77(10) . . ?
N6 C15 C16 126.34(10) . . ?
C16 C15 C20 117.87(10) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.43(10) . . ?
C19 C20 H20 119.3 . . ?
C20 C19 S1 116.02(8) . . ?
C20 C19 C18 121.58(10) . . ?
C18 C19 S1 122.37(8) . . ?
C19 C18 C21 123.85(10) . . ?
C17 C18 C19 115.84(10) . . ?
C17 C18 C21 120.31(10) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 N5 C14 114.54(10) . . ?
N5 C13 H13 117.8 . . ?
N5 C13 C12 124.32(10) . . ?
C12 C13 H13 117.8 . . ?
C11 C12 H12 122.0 . . ?
C13 C12 C11 116.01(10) . . ?
C13 C12 H12 122.0 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 N1 C1 118.15(10) . . ?
C2 N1 N2 114.47(9) . . ?
C2 N1 C1 127.37(10) . . ?
C4 C9 H9 121.1 . . ?
C8 C9 C4 117.87(10) . . ?
C8 C9 H9 121.1 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.17(10) . . ?
C9 C8 H8 119.4 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.58(10) . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 123.64(11) . . ?
C18 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
S1 N7 H7A 115.7(11) . . ?
S1 N7 H7B 111.1(11) . . ?
H7A N7 H7B 118.6(16) . . ?
O5 C43 H43A 110.6 . . ?
O5 C43 H43B 110.6 . . ?
O5 C43 C44 105.86(13) . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
C43 C44 H44A 111.4 . . ?
C43 C44 H44B 111.4 . . ?
C43 C44 C45 101.83(13) . . ?
H44A C44 H44B 109.3 . . ?
C45 C44 H44A 111.4 . . ?
C45 C44 H44B 111.4 . . ?
C44 C45 H45A 111.5 . . ?
C44 C45 H45B 111.5 . . ?
H45A C45 H45B 109.3 . . ?
C46 C45 C44 101.44(13) . . ?
C46 C45 H45A 111.5 . . ?
C46 C45 H45B 111.5 . . ?
O5 C46 C45 105.13(12) . . ?
O5 C46 H46A 110.7 . . ?
O5 C46 H46B 110.7 . . ?
C45 C46 H46A 110.7 . . ?
C45 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
C38 C39 C42 120.15(10) . . ?
C38 C39 C40 115.82(10) . . ?
C40 C39 C42 124.03(10) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 C39 123.56(10) . . ?
C37 C38 H38 118.2 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.56(10) . . ?
C36 C37 H37 120.2 . . ?
C37 C36 N13 125.55(10) . . ?
C41 C36 C37 118.16(10) . . ?
C41 C36 N13 116.24(10) . . ?
C36 N13 H13A 115.3 . . ?
C35 N13 C36 129.42(9) . . ?
C35 N13 H13A 115.3 . . ?
N11 C35 N12 127.11(10) . . ?
N11 C35 N13 119.38(9) . . ?
N12 C35 N13 113.50(10) . . ?
N11 C32 N10 116.42(9) . . ?
N11 C32 C33 121.39(10) . . ?
N10 C32 C33 122.19(10) . . ?
C32 N10 C28 121.25(9) . . ?
C32 N10 C31 120.56(9) . . ?
C28 N10 C31 118.02(9) . . ?
C27 C28 N10 120.15(10) . . ?
C27 C28 C29 122.25(10) . . ?
C29 C28 N10 117.61(10) . . ?
C28 C27 H27 121.4 . . ?
C28 C27 C26 117.26(10) . . ?
C26 C27 H27 121.4 . . ?
N8 C26 C27 127.75(10) . . ?
N8 C26 C25 111.43(10) . . ?
C27 C26 C25 120.81(10) . . ?
N9 C22 H22A 109.5 . . ?
N9 C22 H22B 109.5 . . ?
N9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
N9 C23 C24 123.94(10) . . ?
N9 C23 C25 105.66(9) . . ?
C25 C23 C24 130.40(11) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.08(10) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C25 118.01(10) . . ?
C25 C30 H30 121.0 . . ?
C23 C25 C26 104.87(9) . . ?
C23 C25 C30 134.55(10) . . ?
C30 C25 C26 120.58(10) . . ?
N10 C31 H31A 109.5 . . ?
N10 C31 H31B 109.5 . . ?
N10 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C33 H33 121.9 . . ?
C34 C33 C32 116.28(10) . . ?
C34 C33 H33 121.9 . . ?
N12 C34 C33 124.31(10) . . ?
N12 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C39 C40 S2 122.48(8) . . ?
C41 C40 S2 115.76(8) . . ?
C41 C40 C39 121.72(10) . . ?
S2 N14 H14A 115.3(12) . . ?
S2 N14 H14B 115.2(12) . . ?
H14A N14 H14B 118.0(16) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.17(10) . . ?
C40 C41 H41 119.4 . . ?
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 O1 1.4416(10) . ?
S1 O2 1.4411(9) . ?
S1 C19 1.7846(12) . ?
S1 N7 1.6010(12) . ?
S2 O3 1.4393(10) . ?
S2 O4 1.4397(10) . ?
S2 C40 1.7831(12) . ?
S2 N14 1.6046(12) . ?
O6 C47 1.432(2) . ?
O6 C50 1.428(2) . ?
N3 C7 1.4390(14) . ?
N3 C11 1.3645(14) . ?
N3 C10 1.4593(15) . ?
N4 C11 1.3478(14) . ?
N4 C14 1.3398(14) . ?
N6 H6 0.8600 . ?
N6 C14 1.3727(14) . ?
N6 C15 1.4001(14) . ?
N2 C5 1.3542(14) . ?
N2 N1 1.3642(14) . ?
O5 C43 1.4432(19) . ?
O5 C46 1.4466(19) . ?
N11 C35 1.3397(14) . ?
N11 C32 1.3492(14) . ?
N8 N9 1.3651(14) . ?
N8 C26 1.3545(14) . ?
N9 C22 1.4605(15) . ?
N9 C23 1.3464(15) . ?
N12 C35 1.3545(14) . ?
N12 C34 1.3501(14) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.531(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.510(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.534(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C2 1.4904(16) . ?
C2 C4 1.4076(15) . ?
C2 N1 1.3477(15) . ?
C4 C5 1.4238(15) . ?
C4 C9 1.4132(15) . ?
C5 C6 1.4209(15) . ?
C6 H6A 0.9300 . ?
C6 C7 1.3766(16) . ?
C7 C8 1.4249(16) . ?
C11 C12 1.4132(15) . ?
C14 N5 1.3532(14) . ?
C15 C20 1.4031(15) . ?
C15 C16 1.4025(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.3936(15) . ?
C19 C18 1.4092(16) . ?
C18 C21 1.5125(17) . ?
C18 C17 1.3958(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N5 C13 1.3492(14) . ?
C13 H13 0.9300 . ?
C13 C12 1.3737(16) . ?
C12 H12 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N1 C1 1.4638(15) . ?
C9 H9 0.9300 . ?
C9 C8 1.3785(15) . ?
C8 H8 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.3977(16) . ?
C17 H17 0.9300 . ?
N7 H7A 0.890(18) . ?
N7 H7B 0.894(18) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.518(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.524(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.514(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C39 1.5112(16) . ?
C39 C38 1.3977(15) . ?
C39 C40 1.4090(15) . ?
C38 H38 0.9300 . ?
C38 C37 1.3974(16) . ?
C37 H37 0.9300 . ?
C37 C36 1.4016(15) . ?
C36 N13 1.4057(14) . ?
C36 C41 1.4017(15) . ?
N13 H13A 0.8600 . ?
N13 C35 1.3729(14) . ?
C32 N10 1.3594(15) . ?
C32 C33 1.4121(15) . ?
N10 C28 1.4358(14) . ?
N10 C31 1.4636(15) . ?
C28 C27 1.3742(16) . ?
C28 C29 1.4266(17) . ?
C27 H27 0.9300 . ?
C27 C26 1.4212(15) . ?
C26 C25 1.4219(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.4899(16) . ?
C23 C25 1.4070(15) . ?
C29 H29 0.9300 . ?
C29 C30 1.3767(16) . ?
C30 H30 0.9300 . ?
C30 C25 1.4169(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.3715(16) . ?
C34 H34 0.9300 . ?
C40 C41 1.3958(15) . ?
N14 H14A 0.864(18) . ?
N14 H14B 0.878(18) . ?
C41 H41 0.9300 . ?
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
S1 C19 C18 C21 3.58(17) . . . . ?
S1 C19 C18 C17 -176.44(9) . . . . ?
S2 C40 C41 C36 -178.08(8) . . . . ?
O6 C47 C48 C49 4.25(17) . . . . ?
O6 C50 C49 C48 -37.07(16) . . . . ?
O1 S1 C19 C20 -137.91(9) . . . . ?
O1 S1 C19 C18 40.28(11) . . . . ?
O2 S1 C19 C20 -10.43(10) . . . . ?
O2 S1 C19 C18 167.76(9) . . . . ?
O3 S2 C40 C39 177.27(9) . . . . ?
O3 S2 C40 C41 -5.02(10) . . . . ?
O4 S2 C40 C39 -54.51(11) . . . . ?
O4 S2 C40 C41 123.21(9) . . . . ?
N3 C7 C8 C9 178.76(10) . . . . ?
N3 C11 C12 C13 178.39(11) . . . . ?
N4 C11 C12 C13 -1.29(16) . . . . ?
N4 C14 N5 C13 -0.19(16) . . . . ?
N6 C14 N5 C13 -178.55(10) . . . . ?
N6 C15 C20 C19 -176.10(10) . . . . ?
N6 C15 C16 C17 177.95(11) . . . . ?
N2 C5 C6 C7 179.72(11) . . . . ?
O5 C43 C44 C45 -30.23(16) . . . . ?
N11 C32 N10 C28 172.66(10) . . . . ?
N11 C32 N10 C31 -2.58(16) . . . . ?
N11 C32 C33 C34 2.37(16) . . . . ?
N8 N9 C23 C24 179.35(10) . . . . ?
N8 N9 C23 C25 -0.33(13) . . . . ?
N8 C26 C25 C23 -0.08(12) . . . . ?
N8 C26 C25 C30 -179.66(10) . . . . ?
N9 N8 C26 C27 -178.93(10) . . . . ?
N9 N8 C26 C25 -0.10(12) . . . . ?
N9 C23 C25 C26 0.23(12) . . . . ?
N9 C23 C25 C30 179.73(12) . . . . ?
C47 O6 C50 C49 41.00(17) . . . . ?
C50 O6 C47 C48 -28.03(17) . . . . ?
C50 C49 C48 C47 19.39(16) . . . . ?
C3 C2 C4 C5 179.31(11) . . . . ?
C3 C2 C4 C9 -1.1(2) . . . . ?
C3 C2 N1 N2 -179.12(10) . . . . ?
C3 C2 N1 C1 2.11(18) . . . . ?
C2 C4 C5 N2 -0.33(12) . . . . ?
C2 C4 C5 C6 -179.93(10) . . . . ?
C2 C4 C9 C8 -179.27(11) . . . . ?
C4 C2 N1 N2 0.11(13) . . . . ?
C4 C2 N1 C1 -178.65(11) . . . . ?
C4 C5 C6 C7 -0.75(16) . . . . ?
C4 C9 C8 C7 -0.60(16) . . . . ?
C5 N2 N1 C2 -0.31(13) . . . . ?
C5 N2 N1 C1 178.57(10) . . . . ?
C5 C4 C9 C8 0.27(16) . . . . ?
C5 C6 C7 N3 -178.06(9) . . . . ?
C5 C6 C7 C8 0.44(16) . . . . ?
C6 C7 C8 C9 0.25(17) . . . . ?
C7 N3 C11 N4 164.30(10) . . . . ?
C7 N3 C11 C12 -15.40(17) . . . . ?
C11 N3 C7 C6 -99.00(13) . . . . ?
C11 N3 C7 C8 82.44(14) . . . . ?
C11 N4 C14 N6 176.02(10) . . . . ?
C11 N4 C14 N5 -2.25(16) . . . . ?
C14 N4 C11 N3 -176.77(10) . . . . ?
C14 N4 C11 C12 2.93(15) . . . . ?
C14 N6 C15 C20 -171.34(11) . . . . ?
C14 N6 C15 C16 10.38(19) . . . . ?
C14 N5 C13 C12 2.07(17) . . . . ?
C15 N6 C14 N4 -3.14(18) . . . . ?
C15 N6 C14 N5 175.34(11) . . . . ?
C15 C20 C19 S1 175.11(8) . . . . ?
C15 C20 C19 C18 -3.09(16) . . . . ?
C15 C16 C17 C18 -1.08(19) . . . . ?
C20 C15 C16 C17 -0.30(16) . . . . ?
C20 C19 C18 C21 -178.33(12) . . . . ?
C20 C19 C18 C17 1.65(17) . . . . ?
C19 C18 C17 C16 0.41(18) . . . . ?
C21 C18 C17 C16 -179.60(12) . . . . ?
N5 C13 C12 C11 -1.37(17) . . . . ?
C10 N3 C7 C6 71.70(14) . . . . ?
C10 N3 C7 C8 -106.85(13) . . . . ?
C10 N3 C11 N4 -6.15(16) . . . . ?
C10 N3 C11 C12 174.16(11) . . . . ?
N1 N2 C5 C4 0.39(12) . . . . ?
N1 N2 C5 C6 179.94(11) . . . . ?
N1 C2 C4 C5 0.13(11) . . . . ?
N1 C2 C4 C9 179.72(12) . . . . ?
C9 C4 C5 N2 -179.99(10) . . . . ?
C9 C4 C5 C6 0.42(16) . . . . ?
C16 C15 C20 C19 2.33(16) . . . . ?
N7 S1 C19 C20 105.01(9) . . . . ?
N7 S1 C19 C18 -76.80(11) . . . . ?
C43 O5 C46 C45 17.04(15) . . . . ?
C43 C44 C45 C46 39.44(15) . . . . ?
C44 C45 C46 O5 -35.25(15) . . . . ?
C46 O5 C43 C44 8.56(16) . . . . ?
C42 C39 C38 C37 179.48(11) . . . . ?
C42 C39 C40 S2 -1.77(16) . . . . ?
C42 C39 C40 C41 -179.36(11) . . . . ?
C39 C38 C37 C36 0.12(18) . . . . ?
C39 C40 C41 C36 -0.35(16) . . . . ?
C38 C39 C40 S2 177.81(8) . . . . ?
C38 C39 C40 C41 0.22(16) . . . . ?
C38 C37 C36 N13 177.04(11) . . . . ?
C38 C37 C36 C41 -0.22(16) . . . . ?
C37 C36 N13 C35 27.13(18) . . . . ?
C37 C36 C41 C40 0.34(16) . . . . ?
C36 N13 C35 N11 -7.68(17) . . . . ?
C36 N13 C35 N12 171.28(10) . . . . ?
N13 C36 C41 C40 -177.18(10) . . . . ?
C35 N11 C32 N10 -179.18(10) . . . . ?
C35 N11 C32 C33 0.42(15) . . . . ?
C35 N12 C34 C33 1.11(16) . . . . ?
C32 N11 C35 N12 -2.90(16) . . . . ?
C32 N11 C35 N13 175.90(10) . . . . ?
C32 N10 C28 C27 75.97(15) . . . . ?
C32 N10 C28 C29 -103.62(13) . . . . ?
C32 C33 C34 N12 -3.21(17) . . . . ?
N10 C32 C33 C34 -178.05(11) . . . . ?
N10 C28 C27 C26 -179.00(9) . . . . ?
N10 C28 C29 C30 178.69(10) . . . . ?
C28 C27 C26 N8 178.96(11) . . . . ?
C28 C27 C26 C25 0.23(15) . . . . ?
C28 C29 C30 C25 0.36(17) . . . . ?
C27 C28 C29 C30 -0.89(17) . . . . ?
C27 C26 C25 C23 178.84(10) . . . . ?
C27 C26 C25 C30 -0.75(16) . . . . ?
C26 N8 N9 C22 178.69(10) . . . . ?
C26 N8 N9 C23 0.27(12) . . . . ?
C22 N9 C23 C24 1.10(18) . . . . ?
C22 N9 C23 C25 -178.58(10) . . . . ?
C24 C23 C25 C26 -179.42(11) . . . . ?
C24 C23 C25 C30 0.1(2) . . . . ?
C29 C28 C27 C26 0.57(16) . . . . ?
C29 C30 C25 C26 0.43(16) . . . . ?
C29 C30 C25 C23 -179.00(12) . . . . ?
C31 N10 C28 C27 -108.67(13) . . . . ?
C31 N10 C28 C29 71.74(14) . . . . ?
C33 C32 N10 C28 -6.93(17) . . . . ?
C33 C32 N10 C31 177.83(11) . . . . ?
C34 N12 C35 N11 2.17(16) . . . . ?
C34 N12 C35 N13 -176.69(10) . . . . ?
C40 C39 C38 C37 -0.12(17) . . . . ?
N14 S2 C40 C39 61.75(11) . . . . ?
N14 S2 C40 C41 -120.53(9) . . . . ?
C41 C36 N13 C35 -155.56(11) . . . . ?
