#------------------------------------------------------------------------------
#$Date: 2021-10-04 23:44:39 +0300 (Mon, 04 Oct 2021) $
#$Revision: 269540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243661.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_7243661
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 H24 N7 O2 S, C7 H5 O4, C2 H6 O'
_chemical_formula_sum            'C30 H35 N7 O7 S'
_chemical_formula_weight         637.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.6083(6)
_cell_length_b                   21.2446(19)
_cell_length_c                   33.276(3)
_cell_measurement_reflns_used    9184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.45
_cell_volume                     6085.5(9)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1614
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            238946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_min         2.275
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         9278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0557
_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)+(0.0726P)²+7.1250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7237
_reflns_number_total             9293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00785h2.cif
_cod_data_source_block           PAZ_24DHBA_EtOH
_cod_original_cell_volume        6085.4(9)
_cod_database_code               7243661
_shelx_shelxl_version_number     2017/1
_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_min   0.879
_shelx_estimated_absorpt_t_max   0.968
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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 0.39913(5) 0.60949(2) 0.35451(2) 0.01392(10) Uani 1 1 d . . . . .
O3 O 0.43840(16) 0.44034(6) 0.46183(4) 0.0173(3) Uani 1 1 d . . . . .
O6 O 0.86688(15) 0.20213(6) 0.42988(4) 0.0168(3) Uani 1 1 d . . . . .
O5 O 0.58079(17) 0.38615(6) 0.40311(4) 0.0198(3) Uani 1 1 d . . . . .
O4 O 0.41648(15) 0.39081(6) 0.52051(4) 0.0159(2) Uani 1 1 d . . . . .
O1 O 0.50447(16) 0.55896(6) 0.36413(4) 0.0193(3) Uani 1 1 d . . . . .
O2 O 0.31520(17) 0.60438(7) 0.31729(4) 0.0207(3) Uani 1 1 d . . . . .
N1 N -0.0615(2) 0.64525(8) 0.76931(5) 0.0194(3) Uani 1 1 d . . . . .
N3 N -0.08121(18) 0.60309(7) 0.59679(5) 0.0159(3) Uani 1 1 d . . . . .
N4 N 0.06232(16) 0.56734(7) 0.54302(4) 0.0125(3) Uani 1 1 d . . . . .
N6 N 0.21747(17) 0.52991(7) 0.49012(4) 0.0129(3) Uani 1 1 d . . . . .
H4 H 0.279674 0.499025 0.482942 0.016 Uiso 1 1 calc R U . . .
N5 N 0.23023(17) 0.48038(7) 0.55071(5) 0.0143(3) Uani 1 1 d . . . . .
C22 C 0.47318(19) 0.39554(8) 0.48531(5) 0.0131(3) Uani 1 1 d . . . . .
C23 C 0.58156(19) 0.34615(8) 0.47107(5) 0.0125(3) Uani 1 1 d . . . . .
C24 C 0.6418(2) 0.30121(8) 0.49763(5) 0.0139(3) Uani 1 1 d . . . . .
H24 H 0.613798 0.303383 0.525216 0.017 Uiso 1 1 calc R U . . .
C25 C 0.7402(2) 0.25394(8) 0.48514(5) 0.0137(3) Uani 1 1 d . . . . .
H25 H 0.781203 0.224571 0.503881 0.016 Uiso 1 1 calc R U . . .
C26 C 0.77876(19) 0.24997(8) 0.44429(5) 0.0130(3) Uani 1 1 d . . . . .
C28 C 0.62835(19) 0.34325(8) 0.43043(5) 0.0132(3) Uani 1 1 d . . . . .
C27 C 0.7253(2) 0.29482(8) 0.41718(5) 0.0144(3) Uani 1 1 d . . . . .
H27 H 0.754587 0.292509 0.389701 0.017 Uiso 1 1 calc R U . . .
O7 O 0.16771(19) 0.77565(7) 0.70863(5) 0.0272(3) Uani 1 1 d . . . . .
N2 N -0.0110(2) 0.67423(8) 0.73528(5) 0.0204(3) Uani 1 1 d . . . . .
C1 C -0.0183(3) 0.67287(11) 0.80777(6) 0.0267(4) Uani 1 1 d . . . . .
H1A H 0.048860 0.709409 0.803202 0.040 Uiso 1 1 calc R U . . .
H1B H -0.112249 0.686201 0.822079 0.040 Uiso 1 1 calc R U . . .
H1C H 0.037370 0.641583 0.823915 0.040 Uiso 1 1 calc R U . . .
N7 N 0.4822(2) 0.67748(8) 0.35463(5) 0.0184(3) Uani 1 1 d . . . . .
C5 C -0.0738(2) 0.63930(8) 0.70546(5) 0.0163(3) Uani 1 1 d . . . . .
C6 C -0.0487(2) 0.64597(8) 0.66379(5) 0.0159(3) Uani 1 1 d . . . . .
H6 H 0.012719 0.679279 0.653298 0.019 Uiso 1 1 calc R U . . .
C7 C -0.1169(2) 0.60235(9) 0.63910(5) 0.0155(3) Uani 1 1 d . . . . .
C10 C 0.0217(2) 0.56142(8) 0.58206(5) 0.0137(3) Uani 1 1 d . . . . .
C13 C 0.16605(19) 0.52734(8) 0.52840(5) 0.0121(3) Uani 1 1 d . . . . .
C14 C 0.18639(19) 0.57468(8) 0.45995(5) 0.0125(3) Uani 1 1 d . . . . .
C15 C 0.0695(2) 0.61970(9) 0.46124(6) 0.0172(3) Uani 1 1 d . . . . .
H15 H 0.000719 0.621656 0.483532 0.021 Uiso 1 1 calc R U . . .
C16 C 0.0542(2) 0.66189(10) 0.42950(6) 0.0210(4) Uani 1 1 d . . . . .
H16 H -0.025691 0.692644 0.430921 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1498(2) 0.66144(9) 0.39582(6) 0.0185(4) Uani 1 1 d . . . . .
C20 C 0.1241(3) 0.70904(11) 0.36290(6) 0.0280(5) Uani 1 1 d . . . . .
H20A H 0.200523 0.702416 0.341490 0.042 Uiso 1 1 calc R U . . .
H20B H 0.019112 0.704074 0.351949 0.042 Uiso 1 1 calc R U . . .
H20C H 0.135888 0.751593 0.373857 0.042 Uiso 1 1 calc R U . . .
C19 C 0.28558(19) 0.57308(8) 0.42661(5) 0.0126(3) Uani 1 1 d . . . . .
H19 H 0.366142 0.542576 0.425377 0.015 Uiso 1 1 calc R U . . .
C18 C 0.2672(2) 0.61564(8) 0.39536(5) 0.0140(3) Uani 1 1 d . . . . .
C11 C 0.0853(2) 0.51288(9) 0.60693(5) 0.0163(3) Uani 1 1 d . . . . .
H11 H 0.055874 0.508531 0.634305 0.020 Uiso 1 1 calc R U . . .
C12 C 0.1888(2) 0.47360(8) 0.58974(5) 0.0160(3) Uani 1 1 d . . . . .
H12 H 0.233309 0.440660 0.605233 0.019 Uiso 1 1 calc R U . . .
C3 C -0.1519(2) 0.59478(9) 0.76287(6) 0.0186(4) Uani 1 1 d . . . . .
C4 C -0.1640(2) 0.58905(9) 0.72101(5) 0.0169(3) Uani 1 1 d . . . . .
C9 C -0.2385(2) 0.54662(9) 0.69467(6) 0.0205(4) Uani 1 1 d . . . . .
H9 H -0.302318 0.513712 0.704714 0.025 Uiso 1 1 calc R U . . .
C8 C -0.2160(2) 0.55427(9) 0.65410(6) 0.0202(4) Uani 1 1 d . . . . .
H8 H -0.267476 0.527022 0.635792 0.024 Uiso 1 1 calc R U . . .
C2 C -0.2170(3) 0.55529(10) 0.79579(6) 0.0269(4) Uani 1 1 d . . . . .
H2A H -0.279227 0.521178 0.784226 0.040 Uiso 1 1 calc R U . . .
H2B H -0.131803 0.537378 0.811639 0.040 Uiso 1 1 calc R U . . .
H2C H -0.282693 0.581315 0.813176 0.040 Uiso 1 1 calc R U . . .
C21 C -0.1421(2) 0.65443(9) 0.57222(6) 0.0193(4) Uani 1 1 d . . . . .
H21A H -0.215067 0.679537 0.588163 0.029 Uiso 1 1 calc R U . . .
H21B H -0.056162 0.681199 0.563224 0.029 Uiso 1 1 calc R U . . .
H21C H -0.195972 0.637006 0.548777 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2428(3) 0.81528(12) 0.73764(8) 0.0368(6) Uani 1 1 d . . . . .
H30A H 0.330089 0.792275 0.750250 0.044 Uiso 1 1 calc R U . . .
H30B H 0.168074 0.826954 0.758994 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3024(4) 0.87352(14) 0.71745(9) 0.0496(7) Uani 1 1 d . . . . .
H29A H 0.353594 0.900463 0.737353 0.074 Uiso 1 1 calc R U . . .
H29B H 0.377156 0.861789 0.696534 0.074 Uiso 1 1 calc R U . . .
H29C H 0.215504 0.896391 0.705258 0.074 Uiso 1 1 calc R U . . .
H5 H 0.522(5) 0.4151(19) 0.4177(12) 0.074 Uiso 1 1 d . U . . .
H3 H 0.301(3) 0.4531(14) 0.5398(8) 0.036(8) Uiso 1 1 d . . . . .
H14 H 0.107(3) 0.7444(15) 0.7225(9) 0.043(8) Uiso 1 1 d . . . . .
H7A H 0.534(4) 0.6886(15) 0.3315(10) 0.049(9) Uiso 1 1 d . . . . .
H7B H 0.538(3) 0.6839(13) 0.3775(9) 0.033(7) Uiso 1 1 d . . . . .
H10 H 0.887(3) 0.1734(14) 0.4497(9) 0.036(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 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
O2 S1 O1 116.82(8) . . ?
O2 S1 N7 107.01(9) . . ?
O1 S1 N7 112.82(9) . . ?
O2 S1 C18 110.09(8) . . ?
O1 S1 C18 106.69(8) . . ?
N7 S1 C18 102.48(8) . . ?
C26 O6 H10 110.5(18) . . ?
C28 O5 H5 105(2) . . ?
C3 N1 N2 114.46(15) . . ?
C3 N1 C1 127.58(17) . . ?
N2 N1 C1 117.91(17) . . ?
C10 N3 C7 119.29(15) . . ?
C10 N3 C21 121.60(15) . . ?
C7 N3 C21 118.60(15) . . ?
C13 N4 C10 117.86(15) . . ?
C13 N6 C14 129.62(15) . . ?
C13 N6 H4 115.2 . . ?
C14 N6 H4 115.2 . . ?
C12 N5 C13 119.60(15) . . ?
C12 N5 H3 119.2(18) . . ?
C13 N5 H3 121.2(18) . . ?
O3 C22 O4 122.42(16) . . ?
O3 C22 C23 118.91(16) . . ?
O4 C22 C23 118.66(15) . . ?
C24 C23 C28 117.97(15) . . ?
C24 C23 C22 120.93(15) . . ?
C28 C23 C22 121.10(15) . . ?
C25 C24 C23 122.28(16) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 118.81(16) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
O6 C26 C27 118.00(16) . . ?
O6 C26 C25 121.37(15) . . ?
C27 C26 C25 120.62(16) . . ?
O5 C28 C27 117.76(16) . . ?
O5 C28 C23 121.92(15) . . ?
C27 C28 C23 120.32(16) . . ?
C26 C27 C28 119.87(16) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C30 O7 H14 109.1(18) . . ?
C5 N2 N1 103.60(15) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 N7 H7A 116(2) . . ?
S1 N7 H7B 111.8(17) . . ?
H7A N7 H7B 114(3) . . ?
N2 C5 C6 127.26(17) . . ?
N2 C5 C4 111.35(16) . . ?
C6 C5 C4 121.23(17) . . ?
C7 C6 C5 117.14(16) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C6 C7 C8 122.15(16) . . ?
C6 C7 N3 119.17(16) . . ?
C8 C7 N3 118.61(16) . . ?
N3 C10 N4 117.35(15) . . ?
N3 C10 C11 121.03(16) . . ?
N4 C10 C11 121.62(16) . . ?
N4 C13 N6 122.78(15) . . ?
N4 C13 N5 122.93(16) . . ?
N6 C13 N5 114.29(15) . . ?
C15 C14 C19 118.88(16) . . ?
C15 C14 N6 125.49(16) . . ?
C19 C14 N6 115.62(15) . . ?
C14 C15 C16 119.24(17) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 123.47(17) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C18 116.09(16) . . ?
C16 C17 C20 119.62(17) . . ?
C18 C17 C20 124.28(17) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 C14 120.56(16) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C19 C18 C17 121.75(16) . . ?
C19 C18 S1 116.92(13) . . ?
C17 C18 S1 121.33(13) . . ?
C12 C11 C10 116.96(16) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C11 C12 N5 121.01(17) . . ?
C11 C12 H12 119.5 . . ?
N5 C12 H12 119.5 . . ?
N1 C3 C4 105.70(16) . . ?
N1 C3 C2 123.43(18) . . ?
C4 C3 C2 130.85(18) . . ?
C3 C4 C9 134.92(18) . . ?
C3 C4 C5 104.88(16) . . ?
C9 C4 C5 120.19(17) . . ?
C8 C9 C4 118.09(17) . . ?
C8 C9 H9 121.0 . . ?
C4 C9 H9 121.0 . . ?
C9 C8 C7 120.98(17) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C30 C29 109.7(2) . . ?
O7 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
O7 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 O2 1.4382(14) . ?
S1 O1 1.4413(14) . ?
S1 N7 1.6118(17) . ?
S1 C18 1.7761(18) . ?
O3 C22 1.267(2) . ?
O6 C26 1.356(2) . ?
O6 H10 0.91(3) . ?
O5 C28 1.351(2) . ?
O5 H5 0.93(4) . ?
O4 C22 1.273(2) . ?
N1 C3 1.342(3) . ?
N1 N2 1.360(2) . ?
N1 C1 1.456(2) . ?
N3 C10 1.345(2) . ?
N3 C7 1.441(2) . ?
N3 C21 1.461(2) . ?
N4 C13 1.325(2) . ?
N4 C10 1.351(2) . ?
N6 C13 1.350(2) . ?
N6 C14 1.409(2) . ?
N6 H4 0.8800 . ?
N5 C12 1.354(2) . ?
N5 C13 1.361(2) . ?
N5 H3 0.92(3) . ?
C22 C23 1.482(2) . ?
C23 C24 1.400(2) . ?
C23 C28 1.412(2) . ?
C24 C25 1.378(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(2) . ?
C28 C27 1.396(2) . ?
C27 H27 0.9500 . ?
O7 C30 1.435(3) . ?
O7 H14 0.96(3) . ?
N2 C5 1.352(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N7 H7A 0.92(3) . ?
N7 H7B 0.91(3) . ?
C5 C6 1.410(2) . ?
C5 C4 1.418(3) . ?
C6 C7 1.370(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.422(3) . ?
C10 C11 1.431(2) . ?
C14 C15 1.389(2) . ?
C14 C19 1.400(2) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(2) . ?
C17 C20 1.507(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 C18 1.387(2) . ?
C19 H19 0.9500 . ?
C11 C12 1.348(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C3 C4 1.402(3) . ?
C3 C2 1.489(3) . ?
C4 C9 1.411(3) . ?
C9 C8 1.373(3) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 C29 1.499(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O1 0.93(4) 3.54(4) 3.9485(19) 109(3) . yes
C1 H1B O7 0.98 2.87 3.517(3) 124.2 8_557 yes
N5 H3 O4 0.92(3) 1.78(3) 2.6835(19) 171(3) . yes
N7 H7A O7 0.92(3) 1.92(3) 2.823(2) 167(3) 2_566 yes
O6 H10 O4 0.91(3) 1.71(3) 2.6089(19) 169(3) 2_556 yes
C1 H1B O7 0.98 2.87 3.517(3) 124.2 8_557 yes
O5 H5 O1 0.93(4) 3.54(4) 3.9485(19) 109(3) . yes
N5 H3 O4 0.92(3) 1.78(3) 2.6835(19) 171(3) . yes
N7 H7A O7 0.92(3) 1.92(3) 2.823(2) 167(3) 2_566 yes
O6 H10 O4 0.91(3) 1.71(3) 2.6089(19) 169(3) 2_556 yes
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 C22 C23 C24 170.25(16) . . . . ?
O4 C22 C23 C24 -10.9(2) . . . . ?
O3 C22 C23 C28 -9.2(2) . . . . ?
O4 C22 C23 C28 169.68(16) . . . . ?
C28 C23 C24 C25 -1.9(3) . . . . ?
C22 C23 C24 C25 178.63(16) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C25 C26 O6 -175.70(16) . . . . ?
C24 C25 C26 C27 3.3(3) . . . . ?
C24 C23 C28 O5 -177.37(15) . . . . ?
C22 C23 C28 O5 2.1(3) . . . . ?
C24 C23 C28 C27 3.3(2) . . . . ?
C22 C23 C28 C27 -177.25(15) . . . . ?
O6 C26 C27 C28 177.09(15) . . . . ?
C25 C26 C27 C28 -2.0(3) . . . . ?
O5 C28 C27 C26 179.23(15) . . . . ?
C23 C28 C27 C26 -1.4(3) . . . . ?
C3 N1 N2 C5 -0.3(2) . . . . ?
C1 N1 N2 C5 -177.84(17) . . . . ?
N1 N2 C5 C6 -174.86(18) . . . . ?
N1 N2 C5 C4 0.5(2) . . . . ?
N2 C5 C6 C7 175.72(18) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 3.5(3) . . . . ?
C5 C6 C7 N3 -173.35(16) . . . . ?
C10 N3 C7 C6 100.8(2) . . . . ?
C21 N3 C7 C6 -71.1(2) . . . . ?
C10 N3 C7 C8 -76.1(2) . . . . ?
C21 N3 C7 C8 112.0(2) . . . . ?
C7 N3 C10 N4 -174.21(15) . . . . ?
C21 N3 C10 N4 -2.6(2) . . . . ?
C7 N3 C10 C11 5.8(3) . . . . ?
C21 N3 C10 C11 177.44(17) . . . . ?
C13 N4 C10 N3 178.65(15) . . . . ?
C13 N4 C10 C11 -1.4(2) . . . . ?
C10 N4 C13 N6 -178.44(15) . . . . ?
C10 N4 C13 N5 1.3(2) . . . . ?
C14 N6 C13 N4 5.4(3) . . . . ?
C14 N6 C13 N5 -174.35(16) . . . . ?
C12 N5 C13 N4 -0.5(3) . . . . ?
C12 N5 C13 N6 179.28(15) . . . . ?
C13 N6 C14 C15 -13.8(3) . . . . ?
C13 N6 C14 C19 165.03(16) . . . . ?
C19 C14 C15 C16 -0.1(3) . . . . ?
N6 C14 C15 C16 178.69(17) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C15 C16 C17 C20 179.9(2) . . . . ?
C15 C14 C19 C18 -0.1(3) . . . . ?
N6 C14 C19 C18 -179.02(15) . . . . ?
C14 C19 C18 C17 -0.1(3) . . . . ?
C14 C19 C18 S1 -179.97(13) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C20 C17 C18 C19 179.84(19) . . . . ?
C16 C17 C18 S1 -179.62(15) . . . . ?
C20 C17 C18 S1 -0.3(3) . . . . ?
O2 S1 C18 C19 126.52(14) . . . . ?
O1 S1 C18 C19 -1.15(16) . . . . ?
N7 S1 C18 C19 -119.90(14) . . . . ?
O2 S1 C18 C17 -53.36(17) . . . . ?
O1 S1 C18 C17 178.97(15) . . . . ?
N7 S1 C18 C17 60.22(17) . . . . ?
N3 C10 C11 C12 -179.39(17) . . . . ?
N4 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 N5 0.2(3) . . . . ?
C13 N5 C12 C11 -0.3(3) . . . . ?
N2 N1 C3 C4 0.0(2) . . . . ?
C1 N1 C3 C4 177.27(19) . . . . ?
N2 N1 C3 C2 178.64(18) . . . . ?
C1 N1 C3 C2 -4.1(3) . . . . ?
N1 C3 C4 C9 179.0(2) . . . . ?
C2 C3 C4 C9 0.5(4) . . . . ?
N1 C3 C4 C5 0.3(2) . . . . ?
C2 C3 C4 C5 -178.2(2) . . . . ?
N2 C5 C4 C3 -0.5(2) . . . . ?
C6 C5 C4 C3 175.16(17) . . . . ?
N2 C5 C4 C9 -179.44(18) . . . . ?
C6 C5 C4 C9 -3.8(3) . . . . ?
C3 C4 C9 C8 -176.2(2) . . . . ?
C5 C4 C9 C8 2.4(3) . . . . ?
C4 C9 C8 C7 1.9(3) . . . . ?
C6 C7 C8 C9 -5.0(3) . . . . ?
N3 C7 C8 C9 171.88(18) . . . . ?
