#------------------------------------------------------------------------------
#$Date: 2022-05-28 01:30:22 +0300 (Sat, 28 May 2022) $
#$Revision: 275671 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244993.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_7244993
loop_
_publ_author_name
'Garg, Monika'
'Singh, Mayank K.'
'Koli, Saylee Manohar'
'Sreedhar, Bojja'
'Ramakrishna, Sistla'
'Nanubolu, Jagadeesh Babu'
_publ_section_title
;
 Crystalline salts of a diuretic drug torasemide with improved solubility
 and dissolution properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00383J
_journal_year                    2022
_chemical_formula_moiety         '2(C16 H21 N4 O3 S), C2 O4, 0.56(C H4 O)'
_chemical_formula_sum            'C34.56 H44.24 N8 O10.56 S2'
_chemical_formula_weight         804.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-16 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.4650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8221(17)
_cell_length_b                   12.0329(10)
_cell_length_c                   17.7085(15)
_cell_measurement_reflns_used    9206
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.51
_cell_volume                     4070.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38096
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.066
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1696
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0578
_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)+(0.0669P)²+1.8898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5478
_reflns_number_total             7171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00383j2.cif
_cod_data_source_block           AZ65
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244993
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.969
_exptl_absorpt_special_details
'Sheldrick,G.M.,(2003),University of gottingen,Germany'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.41074(18) 0.2597(2) 0.09536(18) 0.0570(8) Uani 1 1 d . . . . .
H1A H 0.376310 0.306471 0.060078 0.068 Uiso 1 1 calc R U . . .
N1A N 0.47299(15) 0.2559(2) 0.09069(15) 0.0573(7) Uani 1 1 d . . . . .
O1A O 0.55608(12) -0.06637(15) 0.26827(13) 0.0658(6) Uani 1 1 d . . . . .
S1A S 0.58258(4) 0.04037(6) 0.25991(5) 0.0565(2) Uani 1 1 d . . . . .
C2A C 0.39623(16) 0.1965(2) 0.15060(17) 0.0530(7) Uani 1 1 d . . . . .
H2A H 0.352318 0.200536 0.152566 0.064 Uiso 1 1 calc R U . . .
N2A N 0.43683(15) 0.0655(2) 0.26241(16) 0.0568(7) Uani 1 1 d . . . . .
O2A O 0.63661(13) 0.0477(2) 0.23049(15) 0.0801(7) Uani 1 1 d . . . . .
C3A C 0.44731(15) 0.1259(2) 0.20424(16) 0.0468(6) Uani 1 1 d . . . . .
N3A N 0.60543(14) 0.0981(2) 0.34956(15) 0.0555(6) Uani 1 1 d . . . . .
O3A O 0.63856(14) 0.2632(2) 0.31062(17) 0.0846(8) Uani 1 1 d . . . . .
C4A C 0.51155(16) 0.1211(2) 0.19466(16) 0.0487(7) Uani 1 1 d . . . . .
O4A O 0.54638(11) 0.51219(15) -0.06224(12) 0.0584(5) Uani 1 1 d . . . . .
C5A C 0.52245(17) 0.1891(2) 0.13909(17) 0.0533(7) Uani 1 1 d . . . . .
H5A H 0.565733 0.188220 0.135307 0.064 Uiso 1 1 calc R U . . .
O5A O 0.52850(11) 0.36283(15) -0.00018(12) 0.0588(5) Uani 1 1 d . . . . .
C6A C 0.38455(15) 0.0847(2) 0.29401(18) 0.0538(7) Uani 1 1 d . . . . .
C7A C 0.35198(18) -0.0055(3) 0.3107(2) 0.0696(9) Uani 1 1 d . . . . .
H7A H 0.360931 -0.076775 0.297069 0.084 Uiso 1 1 calc R U . . .
C8A C 0.3057(2) 0.0112(3) 0.3479(3) 0.0834(11) Uani 1 1 d . . . . .
H8A H 0.284054 -0.049346 0.360624 0.100 Uiso 1 1 calc R U . . .
C9A C 0.29160(19) 0.1161(4) 0.3660(2) 0.0796(10) Uani 1 1 d . . . . .
H9A H 0.259499 0.126021 0.389887 0.095 Uiso 1 1 calc R U . . .
C10A C 0.32376(18) 0.2081(3) 0.3498(2) 0.0676(9) Uani 1 1 d . . . . .
C11A C 0.37146(16) 0.1901(3) 0.31402(19) 0.0628(8) Uani 1 1 d . . . . .
H11A H 0.394750 0.250247 0.303511 0.075 Uiso 1 1 calc R U . . .
C12A C 0.3097(3) 0.3206(4) 0.3714(3) 0.1135(15) Uani 1 1 d . . . . .
H12A H 0.281624 0.360147 0.322136 0.170 Uiso 1 1 calc R U . . .
H12B H 0.353170 0.359205 0.399011 0.170 Uiso 1 1 calc R U . . .
H12C H 0.285088 0.316178 0.407006 0.170 Uiso 1 1 calc R U . . .
C17A C 0.52184(15) 0.4638(2) -0.01753(15) 0.0456(6) Uani 1 1 d . . . . .
C1B C 0.9160(2) 0.2545(3) 0.8225(2) 0.0658(9) Uani 1 1 d . . . . .
H1B H 0.880318 0.298332 0.825348 0.079 Uiso 1 1 calc R U . . .
N1B N 0.97923(16) 0.2581(2) 0.88383(17) 0.0593(7) Uani 1 1 d . . . . .
O1B O 1.07239(13) -0.05839(16) 0.79051(13) 0.0694(6) Uani 1 1 d . . . . .
S1B S 1.09450(4) 0.05180(7) 0.81873(4) 0.0591(2) Uani 1 1 d . . . . .
C2B C 0.90248(17) 0.1877(2) 0.7551(2) 0.0607(8) Uani 1 1 d . . . . .
H2B H 0.857787 0.185652 0.713418 0.073 Uiso 1 1 calc R U . . .
N2B N 0.94544(15) 0.0599(2) 0.68229(14) 0.0564(6) Uani 1 1 d . . . . .
O2B O 1.14954(13) 0.0679(2) 0.89687(13) 0.0853(8) Uani 1 1 d . . . . .
C3B C 0.95603(16) 0.1225(2) 0.74927(17) 0.0494(7) Uani 1 1 d . . . . .
N3B N 1.11170(14) 0.1091(2) 0.74605(15) 0.0580(7) Uani 1 1 d . . . . .
O3B O 1.13225(13) 0.28122(19) 0.80571(13) 0.0753(7) Uani 1 1 d . . . . .
C4B C 1.02121(16) 0.1254(2) 0.81736(16) 0.0487(7) Uani 1 1 d . . . . .
N4B N 1.11811(17) 0.2626(2) 0.67275(17) 0.0688(8) Uani 1 1 d . . . . .
O4B O 1.03541(11) 0.36620(15) 1.02456(11) 0.0568(5) Uani 1 1 d . . . . .
C5B C 1.03077(17) 0.1959(2) 0.88182(16) 0.0515(7) Uani 1 1 d . . . . .
H5B H 1.074565 0.200014 0.925102 0.062 Uiso 1 1 calc R U . . .
O5B O 1.05012(11) 0.51291(15) 1.10492(11) 0.0561(5) Uani 1 1 d . . . . .
C6B C 0.89209(15) 0.0773(2) 0.60280(17) 0.0522(7) Uani 1 1 d . . . . .
C7B C 0.88037(19) 0.1825(3) 0.5680(2) 0.0721(9) Uani 1 1 d . . . . .
H7B H 0.904556 0.243655 0.598033 0.087 Uiso 1 1 calc R U . . .
C8B C 0.8321(2) 0.1947(4) 0.4880(3) 0.0887(12) Uani 1 1 d . . . . .
H8B H 0.823653 0.264704 0.463742 0.106 Uiso 1 1 calc R U . . .
C9B C 0.7965(2) 0.1044(4) 0.4440(2) 0.0832(11) Uani 1 1 d . . . . .
H9B H 0.764080 0.114280 0.390211 0.100 Uiso 1 1 calc R U . . .
C10B C 0.80779(17) -0.0007(3) 0.4777(2) 0.0689(9) Uani 1 1 d . . . . .
C11B C 0.85601(16) -0.0129(3) 0.55783(18) 0.0567(7) Uani 1 1 d . . . . .
H11B H 0.864272 -0.083032 0.581821 0.068 Uiso 1 1 calc R U . . .
C12B C 0.7706(2) -0.0994(4) 0.4289(3) 0.1189(17) Uani 1 1 d . . . . .
H12D H 0.722138 -0.081635 0.398671 0.178 Uiso 1 1 calc R U . . .
H12E H 0.774538 -0.160464 0.465317 0.178 Uiso 1 1 calc R U . . .
H12F H 0.791343 -0.119643 0.391094 0.178 Uiso 1 1 calc R U . . .
C13B C 1.12124(16) 0.2250(3) 0.74481(18) 0.0571(8) Uani 1 1 d . . . . .
C14B C 1.1243(2) 0.3800(3) 0.6575(2) 0.0778(10) Uani 1 1 d . . . . .
H14C H 1.136093 0.420304 0.709424 0.093 Uiso 1 1 calc R U . . .
C15B C 1.0550(3) 0.4229(3) 0.5963(3) 0.1058(14) Uani 1 1 d . . . . .
H15G H 1.058951 0.500813 0.587420 0.159 Uiso 1 1 calc R U . . .
H15H H 1.019633 0.411396 0.617456 0.159 Uiso 1 1 calc R U . . .
H15I H 1.042460 0.383710 0.545217 0.159 Uiso 1 1 calc R U . . .
C16B C 1.1819(2) 0.3984(4) 0.6279(3) 0.1079(14) Uani 1 1 d . . . . .
H16G H 1.169024 0.365430 0.574538 0.162 Uiso 1 1 calc R U . . .
H16H H 1.224312 0.364861 0.665851 0.162 Uiso 1 1 calc R U . . .
H16I H 1.189121 0.476736 0.624528 0.162 Uiso 1 1 calc R U . . .
C17B C 1.02472(15) 0.4656(2) 1.03708(15) 0.0444(6) Uani 1 1 d . . . . .
H1AN H 0.4802(17) 0.301(3) 0.059(2) 0.077(11) Uiso 1 1 d . . . . .
H2AN H 0.4673(15) 0.014(3) 0.2852(18) 0.055(9) Uiso 1 1 d . . . . .
H3AN H 0.5857(16) 0.064(3) 0.3795(19) 0.063(9) Uiso 1 1 d . . . . .
H1BN H 0.991(2) 0.302(3) 0.932(3) 0.105(13) Uiso 1 1 d . . . . .
H2BN H 0.9773(18) 0.012(3) 0.684(2) 0.077(11) Uiso 1 1 d . . . . .
H3BN H 1.0947(17) 0.069(3) 0.701(2) 0.076(11) Uiso 1 1 d . . . . .
H4BN H 1.1034(17) 0.221(3) 0.631(2) 0.070(10) Uiso 1 1 d . . . . .
N4A N 0.6041(5) 0.2634(10) 0.4152(6) 0.060(2) Uani 0.598(11) 1 d . U P A 1
H4AN H 0.587048 0.227722 0.445102 0.072 Uiso 0.598(11) 1 calc R U P A 1
C13A C 0.6201(12) 0.2047(17) 0.3595(10) 0.055(3) Uani 0.598(11) 1 d . U P A 1
C14A C 0.6141(6) 0.3842(7) 0.4279(6) 0.068(2) Uani 0.598(11) 1 d . . P A 1
H14A H 0.592211 0.419611 0.373720 0.082 Uiso 0.598(11) 1 calc R U P A 1
C15A C 0.6901(5) 0.4177(8) 0.4637(7) 0.126(4) Uani 0.598(11) 1 d . . P A 1
H15A H 0.713810 0.380818 0.515491 0.189 Uiso 0.598(11) 1 calc R U P A 1
H15B H 0.693649 0.496674 0.471895 0.189 Uiso 0.598(11) 1 calc R U P A 1
H15C H 0.711257 0.396884 0.426488 0.189 Uiso 0.598(11) 1 calc R U P A 1
C16A C 0.5715(12) 0.4153(12) 0.4762(13) 0.108(6) Uani 0.598(11) 1 d . . P A 1
H16A H 0.524447 0.388735 0.448132 0.162 Uiso 0.598(11) 1 calc R U P A 1
H16B H 0.571003 0.494680 0.481461 0.162 Uiso 0.598(11) 1 calc R U P A 1
H16C H 0.591879 0.382326 0.529985 0.162 Uiso 0.598(11) 1 calc R U P A 1
N4D N 0.6282(9) 0.2447(16) 0.4374(10) 0.072(3) Uani 0.402(11) 1 d D U P A 2
H4D H 0.620637 0.192246 0.465819 0.086 Uiso 0.402(11) 1 calc R U P A 2
C13D C 0.623(2) 0.227(3) 0.3558(15) 0.068(6) Uani 0.402(11) 1 d D U P A 2
C14D C 0.6475(12) 0.3574(14) 0.4712(14) 0.108(6) Uani 0.402(11) 1 d . . P A 2
H14D H 0.668732 0.394984 0.437753 0.130 Uiso 0.402(11) 1 calc R U P A 2
C15D C 0.6984(7) 0.3581(15) 0.5548(12) 0.153(9) Uani 0.402(11) 1 d . . P A 2
H15D H 0.685839 0.303683 0.586173 0.230 Uiso 0.402(11) 1 calc R U P A 2
H15E H 0.699545 0.430401 0.578295 0.230 Uiso 0.402(11) 1 calc R U P A 2
H15F H 0.743680 0.340842 0.555744 0.230 Uiso 0.402(11) 1 calc R U P A 2
C16D C 0.5817(16) 0.427(2) 0.4637(17) 0.119(11) Uani 0.402(11) 1 d . . P A 2
H16D H 0.546856 0.421393 0.408468 0.178 Uiso 0.402(11) 1 calc R U P A 2
H16E H 0.594773 0.502885 0.476725 0.178 Uiso 0.402(11) 1 calc R U P A 2
H16F H 0.562970 0.397773 0.501320 0.178 Uiso 0.402(11) 1 calc R U P A 2
C1S C 0.7521(8) 0.1436(16) 0.1943(11) 0.276(12) Uani 0.560(8) 1 d D . P B 1
H1S1 H 0.797145 0.109557 0.221865 0.414 Uiso 0.560(8) 1 calc R U P B 1
H1S2 H 0.747413 0.169453 0.141106 0.414 Uiso 0.560(8) 1 calc R U P B 1
H1S3 H 0.716080 0.090044 0.187946 0.414 Uiso 0.560(8) 1 calc R U P B 1
O1S O 0.7456(3) 0.2336(6) 0.2411(5) 0.121(3) Uani 0.560(8) 1 d D . P B 1
H1S H 0.710563 0.225274 0.250854 0.181 Uiso 0.560(8) 1 calc R U P B 1
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
N1A C1A C2A 121.6(3) . . ?
C5A N1A C1A 120.5(3) . . ?
O2A S1A O1A 119.33(14) . . ?
O2A S1A N3A 111.50(15) . . ?
O1A S1A N3A 104.99(13) . . ?
O2A S1A C4A 107.81(13) . . ?
O1A S1A C4A 107.80(14) . . ?
N3A S1A C4A 104.38(13) . . ?
C1A C2A C3A 120.0(3) . . ?
C3A N2A C6A 126.4(3) . . ?
N2A C3A C2A 122.5(3) . . ?
N2A C3A C4A 121.2(3) . . ?
C2A C3A C4A 116.3(2) . . ?
C13A N3A S1A 120.8(6) . . ?
C13D N3A S1A 117.2(8) . . ?
C5A C4A C3A 119.9(3) . . ?
C5A C4A S1A 117.7(2) . . ?
C3A C4A S1A 122.02(19) . . ?
N1A C5A C4A 121.5(3) . . ?
C7A C6A C11A 120.6(3) . . ?
C7A C6A N2A 118.4(3) . . ?
C11A C6A N2A 120.8(3) . . ?
C6A C7A C8A 119.1(3) . . ?
C9A C8A C7A 120.2(3) . . ?
C8A C9A C10A 121.7(3) . . ?
C9A C10A C11A 117.6(3) . . ?
C9A C10A C12A 121.5(3) . . ?
C11A C10A C12A 121.0(4) . . ?
C6A C11A C10A 120.8(3) . . ?
O4A C17A O5A 125.3(2) . . ?
O4A C17A C17A 116.5(3) . 3_665 ?
O5A C17A C17A 118.2(3) . 3_665 ?
N1B C1B C2B 121.5(3) . . ?
C5B N1B C1B 120.6(3) . . ?
O2B S1B O1B 119.52(15) . . ?
O2B S1B N3B 111.66(16) . . ?
O1B S1B N3B 105.05(13) . . ?
O2B S1B C4B 107.76(14) . . ?
O1B S1B C4B 107.84(14) . . ?
N3B S1B C4B 103.89(13) . . ?
C1B C2B C3B 119.9(3) . . ?
C3B N2B C6B 125.4(3) . . ?
N2B C3B C2B 121.5(3) . . ?
N2B C3B C4B 122.0(3) . . ?
C2B C3B C4B 116.5(2) . . ?
C13B N3B S1B 120.7(2) . . ?
C5B C4B C3B 119.8(3) . . ?
C5B C4B S1B 117.6(2) . . ?
C3B C4B S1B 122.25(19) . . ?
C13B N4B C14B 122.3(3) . . ?
N1B C5B C4B 121.5(3) . . ?
C11B C6B C7B 120.2(3) . . ?
C11B C6B N2B 119.2(3) . . ?
C7B C6B N2B 120.3(3) . . ?
C8B C7B C6B 118.7(3) . . ?
C9B C8B C7B 120.5(4) . . ?
C8B C9B C10B 121.4(3) . . ?
C9B C10B C11B 118.1(3) . . ?
C9B C10B C12B 121.3(4) . . ?
C11B C10B C12B 120.6(4) . . ?
C6B C11B C10B 121.1(3) . . ?
O3B C13B N4B 125.6(3) . . ?
O3B C13B N3B 121.0(3) . . ?
N4B C13B N3B 113.4(3) . . ?
N4B C14B C16B 110.4(3) . . ?
N4B C14B C15B 109.7(3) . . ?
C16B C14B C15B 111.4(3) . . ?
O5B C17B O4B 124.9(2) . . ?
O5B C17B C17B 117.3(3) . 3_767 ?
O4B C17B C17B 117.8(3) . 3_767 ?
C13A N4A C14A 124.2(12) . . ?
O3A C13A N3A 124.0(10) . . ?
O3A C13A N4A 115.4(17) . . ?
N3A C13A N4A 119.6(12) . . ?
N4A C14A C15A 112.9(8) . . ?
N4A C14A C16A 104.6(10) . . ?
C15A C14A C16A 116.9(11) . . ?
C13D N4D C14D 117(2) . . ?
O3A C13D N4D 140(3) . . ?
O3A C13D N3A 118(2) . . ?
N4D C13D N3A 98(2) . . ?
C15D C14D N4D 113.2(15) . . ?
C15D C14D C16D 110.3(16) . . ?
N4D C14D C16D 111.6(17) . . ?
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
C1A N1A 1.332(4) . ?
C1A C2A 1.364(4) . ?
N1A C5A 1.319(4) . ?
O1A S1A 1.429(2) . ?
S1A O2A 1.419(2) . ?
S1A N3A 1.621(3) . ?
S1A C4A 1.762(3) . ?
C2A C3A 1.397(4) . ?
N2A C3A 1.348(3) . ?
N2A C6A 1.427(4) . ?
C3A C4A 1.415(4) . ?
N3A C13A 1.31(2) . ?
N3A C13D 1.58(3) . ?
O3A C13D 1.08(3) . ?
O3A C13A 1.288(16) . ?
C4A C5A 1.366(4) . ?
O4A C17A 1.245(3) . ?
O5A C17A 1.248(3) . ?
C6A C7A 1.372(4) . ?
C6A C11A 1.373(4) . ?
C7A C8A 1.383(5) . ?
C8A C9A 1.362(5) . ?
C9A C10A 1.382(5) . ?
C10A C11A 1.392(4) . ?
C10A C12A 1.467(5) . ?
C17A C17A 1.555(5) 3_665 ?
C1B N1B 1.332(4) . ?
C1B C2B 1.371(4) . ?
N1B C5B 1.320(4) . ?
O1B S1B 1.427(2) . ?
S1B O2B 1.415(2) . ?
S1B N3B 1.621(3) . ?
S1B C4B 1.756(3) . ?
C2B C3B 1.400(4) . ?
N2B C3B 1.347(3) . ?
N2B C6B 1.419(4) . ?
C3B C4B 1.412(4) . ?
N3B C13B 1.410(4) . ?
O3B C13B 1.215(3) . ?
C4B C5B 1.371(4) . ?
N4B C13B 1.331(4) . ?
N4B C14B 1.453(4) . ?
O4B C17B 1.252(3) . ?
O5B C17B 1.241(3) . ?
C6B C11B 1.378(4) . ?
C6B C7B 1.386(4) . ?
C7B C8B 1.381(5) . ?
C8B C9B 1.369(6) . ?
C9B C10B 1.379(5) . ?
C10B C11B 1.381(4) . ?
C10B C12B 1.491(5) . ?
C14B C16B 1.505(6) . ?
C14B C15B 1.508(6) . ?
C17B C17B 1.547(5) 3_767 ?
N4A C13A 1.358(17) . ?
N4A C14A 1.473(15) . ?
C14A C15A 1.506(14) . ?
C14A C16A 1.51(2) . ?
N4D C13D 1.419(19) . ?
N4D C14D 1.47(2) . ?
C14D C15D 1.44(2) . ?
C14D C16D 1.56(3) . ?
C1S O1S 1.402(13) . ?
