#------------------------------------------------------------------------------
#$Date: 2023-01-30 11:58:32 +0200 (Mon, 30 Jan 2023) $
#$Revision: 280660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106616.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_8106616
loop_
_publ_author_name
'Ghabbour, Hazem A.'
'AlRuqi, Obaid S.'
'Mostafa, Gamal A. E.'
_publ_section_title
;
 The crystal structure of 2,3,5-triphenyl-2,3-dihydro-1H-tetrazol-1-ium
 2,3-dioxoindoline-5-sulfonate, C27H19N5O5S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              603
_journal_page_last               605
_journal_paper_doi               10.1515/ncrs-2016-0366
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C27 H19 N5 O5 S'
_chemical_formula_weight         525.53
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.805(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2789(4)
_cell_length_b                   27.3722(9)
_cell_length_c                   13.0126(4)
_cell_measurement_reflns_used    3702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.42
_cell_measurement_theta_min      3.23
_cell_volume                     4978.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1500
_diffrn_reflns_av_sigmaI/netI    0.1422
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34603
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.5591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         8430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                4123
_reflns_number_total             8430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0366_suppl.cif
_cod_data_source_block           a_a
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8106616
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.72403(10) 0.63979(5) 0.10174(10) 0.0400(4) Uani 1 1 d . . .
O1A O 0.7423(3) 0.91167(15) 0.2142(3) 0.0820(15) Uani 1 1 d . . .
O2A O 0.7212(3) 0.84905(14) 0.0247(3) 0.0680(13) Uani 1 1 d . . .
O3A O 0.7808(3) 0.60616(12) 0.1744(3) 0.0637(12) Uani 1 1 d . . .
O4A O 0.6236(2) 0.62950(13) 0.0814(3) 0.0709(13) Uani 1 1 d . . .
O5A O 0.7628(3) 0.64615(13) 0.0077(3) 0.0709(13) Uani 1 1 d . . .
N1A N 0.7634(4) 0.8367(2) 0.2956(4) 0.0548(15) Uani 1 1 d . . .
C1A C 0.7459(4) 0.8674(2) 0.2126(5) 0.0569(17) Uani 1 1 d . . .
C2A C 0.7306(4) 0.8340(2) 0.1140(5) 0.0519(16) Uani 1 1 d . . .
C3A C 0.7358(3) 0.78436(18) 0.1547(4) 0.0360(13) Uani 1 1 d . . .
C4A C 0.7250(3) 0.73977(19) 0.1049(4) 0.0386(13) Uani 1 1 d . . .
H4AA H 0.7093 0.7378 0.0305 0.046 Uiso 1 1 calc R . .
C5A C 0.7377(3) 0.69776(18) 0.1655(4) 0.0338(12) Uani 1 1 d . . .
C6A C 0.7587(3) 0.7017(2) 0.2754(4) 0.0434(14) Uani 1 1 d . . .
H6AA H 0.7662 0.6727 0.3165 0.052 Uiso 1 1 calc R . .
C7A C 0.7688(4) 0.7461(2) 0.3251(4) 0.0477(15) Uani 1 1 d . . .
H7AA H 0.7834 0.7481 0.3996 0.057 Uiso 1 1 calc R . .
C8A C 0.7571(4) 0.7877(2) 0.2643(4) 0.0421(14) Uani 1 1 d . . .
S1B S 0.26535(9) 0.63303(5) 0.36060(10) 0.0408(4) Uani 1 1 d . . .
O1B O 0.2461(3) 0.90384(16) 0.2446(3) 0.0789(14) Uani 1 1 d . . .
O2B O 0.2513(4) 0.84304(16) 0.4317(3) 0.111(2) Uani 1 1 d . . .
O3B O 0.2403(3) 0.64122(13) 0.4616(3) 0.0686(13) Uani 1 1 d . . .
O4B O 0.3645(2) 0.61948(13) 0.3691(3) 0.0655(12) Uani 1 1 d . . .
O5B O 0.1982(3) 0.60057(12) 0.2952(3) 0.0582(12) Uani 1 1 d . . .
N1B N 0.2376(4) 0.82885(19) 0.1643(4) 0.0524(14) Uani 1 1 d . . .
C1B C 0.2457(4) 0.8596(2) 0.2464(5) 0.0584(18) Uani 1 1 d . . .
C2B C 0.2524(5) 0.8270(2) 0.3443(5) 0.071(2) Uani 1 1 d . . .
C3B C 0.2513(4) 0.7770(2) 0.3058(4) 0.0469(15) Uani 1 1 d . . .
C4B C 0.2602(4) 0.73298(19) 0.3560(4) 0.0475(15) Uani 1 1 d . . .
H4BA H 0.2714 0.7315 0.4304 0.057 Uiso 1 1 calc R . .
C5B C 0.2529(3) 0.69047(18) 0.2971(4) 0.0368(13) Uani 1 1 d . . .
C6B C 0.2407(4) 0.6935(2) 0.1884(4) 0.0482(15) Uani 1 1 d . . .
H6BA H 0.2369 0.6644 0.1482 0.058 Uiso 1 1 calc R . .
C7B C 0.2340(4) 0.7380(2) 0.1381(4) 0.0543(16) Uani 1 1 d . . .
H7BA H 0.2242 0.7396 0.0638 0.065 Uiso 1 1 calc R . .
C8B C 0.2417(4) 0.7800(2) 0.1963(4) 0.0443(15) Uani 1 1 d . . .
N2A N 0.9981(3) 0.62280(16) 0.1345(3) 0.0427(12) Uani 1 1 d . . .
N3A N 0.9912(3) 0.58792(15) 0.2021(3) 0.0360(11) Uani 1 1 d . . .
N4A N 0.9817(3) 0.60685(14) 0.2931(3) 0.0342(11) Uani 1 1 d . . .
N5A N 0.9798(3) 0.65473(15) 0.2870(3) 0.0420(12) Uani 1 1 d . . .
C9A C 0.9909(4) 0.6639(2) 0.1885(4) 0.0412(14) Uani 1 1 d . . .
C10A C 0.9915(4) 0.7134(2) 0.1471(5) 0.0529(17) Uani 1 1 d . . .
C11A C 0.9918(6) 0.7212(3) 0.0435(6) 0.122(4) Uani 1 1 d . . .
H11A H 0.9922 0.6946 -0.0033 0.146 Uiso 1 1 calc R . .
C12A C 0.9917(7) 0.7698(3) 0.0080(7) 0.161(6) Uani 1 1 d . . .
H12A H 0.9908 0.7762 -0.0640 0.193 Uiso 1 1 calc R . .
C13A C 0.9928(6) 0.8073(3) 0.0748(9) 0.112(4) Uani 1 1 d . . .
H13A H 0.9942 0.8398 0.0496 0.134 Uiso 1 1 calc R . .
C14A C 0.9920(5) 0.7998(3) 0.1754(8) 0.111(4) Uani 1 1 d . . .
H14A H 0.9917 0.8267 0.2216 0.134 Uiso 1 1 calc R . .
C15A C 0.9915(4) 0.7524(2) 0.2119(6) 0.079(2) Uani 1 1 d . . .
H15A H 0.9911 0.7470 0.2839 0.094 Uiso 1 1 calc R . .
C16A C 0.9920(4) 0.53615(18) 0.1769(4) 0.0366(13) Uani 1 1 d . . .
C17A C 1.0743(4) 0.51647(19) 0.1558(4) 0.0482(15) Uani 1 1 d . . .
H17A H 1.1310 0.5355 0.1634 0.058 Uiso 1 1 calc R . .
C18A C 1.0729(5) 0.4683(2) 0.1234(4) 0.0616(18) Uani 1 1 d . . .
H18A H 1.1290 0.4535 0.1088 0.074 Uiso 1 1 calc R . .
C19A C 0.9900(5) 0.4422(2) 0.1124(4) 0.0596(18) Uani 1 1 d . . .
H19A H 0.9890 0.4093 0.0885 0.072 Uiso 1 1 calc R . .
C20A C 0.9075(4) 0.4619(2) 0.1351(4) 0.0596(17) Uani 1 1 d . . .
H20A H 0.8512 0.4427 0.1288 0.072 Uiso 1 1 calc R . .
C21A C 0.9083(4) 0.51019(19) 0.1671(4) 0.0476(15) Uani 1 1 d . . .
H21A H 0.8523 0.5250 0.1818 0.057 Uiso 1 1 calc R . .
C22A C 0.9725(4) 0.58201(17) 0.3896(4) 0.0315(12) Uani 1 1 d . . .
C23A C 1.0552(4) 0.57081(17) 0.4595(4) 0.0416(14) Uani 1 1 d . . .
H23A H 1.1160 0.5739 0.4412 0.050 Uiso 1 1 calc R . .
C24A C 1.0463(4) 0.55472(19) 0.5589(4) 0.0500(16) Uani 1 1 d . . .
H24A H 1.1020 0.5465 0.6095 0.060 Uiso 1 1 calc R . .
C25A C 0.9582(4) 0.55075(18) 0.5841(4) 0.0506(16) Uani 1 1 d . . .
H25A H 0.9536 0.5404 0.6525 0.061 Uiso 1 1 calc R . .
C26A C 0.8756(4) 0.56163(18) 0.5113(4) 0.0502(16) Uani 1 1 d . . .
H26A H 0.8146 0.5581 0.5291 0.060 Uiso 1 1 calc R . .
C27A C 0.8830(4) 0.57781(18) 0.4123(4) 0.0447(15) Uani 1 1 d . . .
H27A H 0.8274 0.5858 0.3613 0.054 Uiso 1 1 calc R . .
N2B N 0.4456(3) 0.65989(16) 0.1571(3) 0.0447(12) Uani 1 1 d . . .
N3B N 0.4672(3) 0.61525(16) 0.1903(4) 0.0396(11) Uani 1 1 d . . .
N4B N 0.5299(3) 0.61596(16) 0.2819(3) 0.0410(12) Uani 1 1 d . . .
N5B N 0.5500(3) 0.66137(16) 0.3116(3) 0.0453(12) Uani 1 1 d . . .
C9B C 0.4977(4) 0.68799(19) 0.2329(5) 0.0403(13) Uani 1 1 d . . .
C10B C 0.4979(4) 0.7407(2) 0.2295(5) 0.0492(15) Uani 1 1 d . . .
C11B C 0.4706(4) 0.7656(2) 0.1350(5) 0.0647(19) Uani 1 1 d . . .
H11B H 0.4523 0.7478 0.0715 0.078 Uiso 1 1 calc R . .
C12B C 0.4699(5) 0.8161(3) 0.1324(7) 0.086(3) Uani 1 1 d . . .
H12B H 0.4508 0.8327 0.0675 0.103 Uiso 1 1 calc R . .
C13B C 0.4969(5) 0.8420(3) 0.2240(8) 0.101(3) Uani 1 1 d . . .
H13B H 0.4962 0.8767 0.2222 0.121 Uiso 1 1 calc R . .
C14B C 0.5249(5) 0.8180(3) 0.3187(7) 0.092(3) Uani 1 1 d . . .
H14B H 0.5445 0.8362 0.3816 0.110 Uiso 1 1 calc R . .
C15B C 0.5246(4) 0.7674(2) 0.3220(5) 0.0639(18) Uani 1 1 d . . .
H15B H 0.5425 0.7509 0.3874 0.077 Uiso 1 1 calc R . .
C16B C 0.4240(4) 0.5723(2) 0.1359(5) 0.0479(16) Uani 1 1 d . . .
C17B C 0.4251(4) 0.5693(2) 0.0307(5) 0.0647(19) Uani 1 1 d . . .
H17B H 0.4535 0.5941 -0.0040 0.078 Uiso 1 1 calc R . .
C18B C 0.3830(5) 0.5286(3) -0.0224(6) 0.094(3) Uani 1 1 d . . .
H18B H 0.3816 0.5253 -0.0954 0.112 Uiso 1 1 calc R . .
C19B C 0.3432(5) 0.4930(3) 0.0295(7) 0.093(3) Uani 1 1 d . . .
H19B H 0.3152 0.4651 -0.0081 0.112 Uiso 1 1 calc R . .
C20B C 0.3430(4) 0.4970(2) 0.1347(6) 0.076(2) Uani 1 1 d . . .
H20B H 0.3154 0.4721 0.1697 0.091 Uiso 1 1 calc R . .
C21B C 0.3837(4) 0.5380(2) 0.1891(5) 0.0591(18) Uani 1 1 d . . .
H21B H 0.3835 0.5420 0.2616 0.071 Uiso 1 1 calc R . .
C22B C 0.5726(4) 0.57337(19) 0.3386(5) 0.0435(15) Uani 1 1 d . . .
C23B C 0.6196(4) 0.5408(2) 0.2879(5) 0.0625(18) Uani 1 1 d . . .
H23B H 0.6253 0.5459 0.2172 0.075 Uiso 1 1 calc R . .
C24B C 0.6594(5) 0.4993(2) 0.3441(7) 0.088(3) Uani 1 1 d . . .
H24B H 0.6919 0.4754 0.3118 0.106 Uiso 1 1 calc R . .
C25B C 0.6504(5) 0.4939(3) 0.4463(7) 0.091(3) Uani 1 1 d . . .
H25B H 0.6769 0.4657 0.4841 0.109 Uiso 1 1 calc R . .
C26B C 0.6049(5) 0.5275(3) 0.4954(6) 0.079(2) Uani 1 1 d . . .
H26B H 0.6010 0.5228 0.5667 0.094 Uiso 1 1 calc R . .
C27B C 0.5641(4) 0.5686(2) 0.4419(5) 0.0581(17) Uani 1 1 d . . .
H27B H 0.5318 0.5924 0.4749 0.070 Uiso 1 1 calc R . .
H1NA H 0.761(3) 0.8442(17) 0.357(4) 0.033(16) Uiso 1 1 d . . .
H1NB H 0.231(4) 0.837(2) 0.092(5) 0.10(3) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O4A S1A O3A 113.7(3) . .
O4A S1A O5A 114.1(3) . .
O3A S1A O5A 111.6(3) . .
O4A S1A C5A 105.7(2) . .
O3A S1A C5A 105.6(2) . .
O5A S1A C5A 105.2(2) . .
C1A N1A C8A 111.9(5) . .
C1A N1A H1NA 125(3) . .
C8A N1A H1NA 121(3) . .
O1A C1A N1A 127.5(6) . .
O1A C1A C2A 127.1(6) . .
N1A C1A C2A 105.4(5) . .
O2A C2A C3A 130.8(6) . .
O2A C2A C1A 124.0(6) . .
C3A C2A C1A 105.1(5) . .
C4A C3A C8A 121.1(5) . .
C4A C3A C2A 131.7(5) . .
C8A C3A C2A 107.2(5) . .
C3A C4A C5A 118.7(5) . .
C3A C4A H4AA 120.7 . .
C5A C4A H4AA 120.7 . .
C4A C5A C6A 119.5(5) . .
C4A C5A S1A 119.0(4) . .
C6A C5A S1A 121.5(4) . .
C7A C6A C5A 121.9(5) . .
C7A C6A H6AA 119.0 . .
C5A C6A H6AA 119.0 . .
C6A C7A C8A 118.2(5) . .
C6A C7A H7AA 120.9 . .
C8A C7A H7AA 120.9 . .
C7A C8A C3A 120.6(5) . .
C7A C8A N1A 129.2(6) . .
C3A C8A N1A 110.3(5) . .
O4B S1B O5B 114.1(2) . .
O4B S1B O3B 112.9(3) . .
O5B S1B O3B 111.8(2) . .
O4B S1B C5B 105.5(2) . .
O5B S1B C5B 106.2(2) . .
O3B S1B C5B 105.5(2) . .
C1B N1B C8B 111.7(5) . .
C1B N1B H1NB 128(4) . .
C8B N1B H1NB 120(4) . .
O1B C1B N1B 127.6(6) . .
O1B C1B C2B 126.5(6) . .
N1B C1B C2B 105.9(5) . .
O2B C2B C3B 131.1(6) . .
O2B C2B C1B 123.4(6) . .
C3B C2B C1B 105.4(5) . .
C4B C3B C8B 121.0(5) . .
C4B C3B C2B 132.3(6) . .
C8B C3B C2B 106.7(5) . .
C3B C4B C5B 119.3(5) . .
C3B C4B H4BA 120.4 . .
C5B C4B H4BA 120.4 . .
C4B C5B C6B 119.4(5) . .
C4B C5B S1B 120.0(4) . .
C6B C5B S1B 120.5(4) . .
C7B C6B C5B 121.2(5) . .
C7B C6B H6BA 119.4 . .
C5B C6B H6BA 119.4 . .
C8B C7B C6B 119.4(5) . .
C8B C7B H7BA 120.3 . .
C6B C7B H7BA 120.3 . .
C7B C8B N1B 130.1(6) . .
C7B C8B C3B 119.6(5) . .
N1B C8B C3B 110.2(5) . .
N3A N2A C9A 103.6(4) . .
N2A N3A N4A 110.4(4) . .
N2A N3A C16A 123.4(4) . .
N4A N3A C16A 126.1(4) . .
N5A N4A N3A 110.0(4) . .
N5A N4A C22A 120.8(4) . .
N3A N4A C22A 129.2(4) . .
N4A N5A C9A 103.8(4) . .
N2A C9A N5A 112.2(5) . .
N2A C9A C10A 125.4(6) . .
N5A C9A C10A 122.4(5) . .
C15A C10A C11A 119.3(6) . .
C15A C10A C9A 120.0(6) . .
C11A C10A C9A 120.7(7) . .
C10A C11A C12A 118.1(8) . .
C10A C11A H11A 120.9 . .
C12A C11A H11A 120.9 . .
C13A C12A C11A 120.7(9) . .
C13A C12A H12A 119.7 . .
C11A C12A H12A 119.7 . .
C14A C13A C12A 121.3(9) . .
C14A C13A H13A 119.3 . .
C12A C13A H13A 119.3 . .
C13A C14A C15A 119.0(9) . .
C13A C14A H14A 120.5 . .
C15A C14A H14A 120.5 . .
C10A C15A C14A 121.5(8) . .
C10A C15A H15A 119.2 . .
C14A C15A H15A 119.2 . .
C17A C16A C21A 122.9(5) . .
C17A C16A N3A 118.3(5) . .
C21A C16A N3A 118.6(5) . .
C16A C17A C18A 118.5(6) . .
C16A C17A H17A 120.8 . .
C18A C17A H17A 120.8 . .
C19A C18A C17A 119.3(6) . .
C19A C18A H18A 120.4 . .
C17A C18A H18A 120.4 . .
C18A C19A C20A 122.2(6) . .
C18A C19A H19A 118.9 . .
C20A C19A H19A 118.9 . .
C21A C20A C19A 118.8(6) . .
C21A C20A H20A 120.6 . .
C19A C20A H20A 120.6 . .
C16A C21A C20A 118.4(5) . .
C16A C21A H21A 120.8 . .
C20A C21A H21A 120.8 . .
C23A C22A C27A 123.5(5) . .
C23A C22A N4A 117.3(5) . .
C27A C22A N4A 118.4(4) . .
C22A C23A C24A 117.2(5) . .
C22A C23A H23A 121.4 . .
C24A C23A H23A 121.4 . .
C25A C24A C23A 120.6(5) . .
C25A C24A H24A 119.7 . .
C23A C24A H24A 119.7 . .
C24A C25A C26A 121.1(5) . .
C24A C25A H25A 119.5 . .
C26A C25A H25A 119.5 . .
C27A C26A C25A 119.2(5) . .
C27A C26A H26A 120.4 . .
C25A C26A H26A 120.4 . .
C22A C27A C26A 118.5(5) . .
C22A C27A H27A 120.7 . .
C26A C27A H27A 120.7 . .
N3B N2B C9B 103.5(4) . .
N2B N3B N4B 110.5(4) . .
N2B N3B C16B 123.3(5) . .
N4B N3B C16B 126.1(5) . .
N5B N4B N3B 110.0(4) . .
N5B N4B C22B 124.6(5) . .
N3B N4B C22B 125.4(5) . .
N4B N5B C9B 103.5(4) . .
N2B C9B N5B 112.6(5) . .
N2B C9B C10B 123.5(5) . .
N5B C9B C10B 123.9(5) . .
C15B C10B C11B 119.0(6) . .
C15B C10B C9B 120.0(6) . .
C11B C10B C9B 121.0(6) . .
C12B C11B C10B 120.8(6) . .
C12B C11B H11B 119.6 . .
C10B C11B H11B 119.6 . .
C13B C12B C11B 119.8(7) . .
C13B C12B H12B 120.1 . .
C11B C12B H12B 120.1 . .
C12B C13B C14B 120.4(7) . .
C12B C13B H13B 119.8 . .
C14B C13B H13B 119.8 . .
C15B C14B C13B 120.1(7) . .
C15B C14B H14B 119.9 . .
C13B C14B H14B 119.9 . .
C14B C15B C10B 119.9(6) . .
C14B C15B H15B 120.0 . .
C10B C15B H15B 120.0 . .
C21B C16B C17B 123.9(6) . .
C21B C16B N3B 119.7(6) . .
C17B C16B N3B 116.4(5) . .
C18B C17B C16B 117.0(7) . .
C18B C17B H17B 121.5 . .
C16B C17B H17B 121.5 . .
C17B C18B C19B 120.5(8) . .
C17B C18B H18B 119.7 . .
C19B C18B H18B 119.7 . .
C20B C19B C18B 121.2(7) . .
C20B C19B H19B 119.4 . .
C18B C19B H19B 119.4 . .
C19B C20B C21B 119.1(7) . .
C19B C20B H20B 120.4 . .
C21B C20B H20B 120.4 . .
C16B C21B C20B 118.3(6) . .
C16B C21B H21B 120.9 . .
C20B C21B H21B 120.9 . .
C23B C22B C27B 124.0(6) . .
C23B C22B N4B 118.5(6) . .
C27B C22B N4B 117.5(5) . .
C22B C23B C24B 117.5(7) . .
C22B C23B H23B 121.3 . .
C24B C23B H23B 121.3 . .
C25B C24B C23B 119.1(7) . .
C25B C24B H24B 120.5 . .
C23B C24B H24B 120.5 . .
C26B C25B C24B 122.1(8) . .
C26B C25B H25B 118.9 . .
C24B C25B H25B 118.9 . .
C25B C26B C27B 120.4(8) . .
C25B C26B H26B 119.8 . .
C27B C26B H26B 119.8 . .
C22B C27B C26B 117.0(6) . .
C22B C27B H27B 121.5 . .
C26B C27B H27B 121.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A O4A 1.432(3) .
S1A O3A 1.444(3) .
S1A O5A 1.453(3) .
S1A C5A 1.783(5) .
O1A C1A 1.213(6) .
O2A C2A 1.214(6) .
N1A C1A 1.352(7) .
N1A C8A 1.400(7) .
N1A H1NA 0.83(4) .
C1A C2A 1.554(7) .
C2A C3A 1.454(7) .
C3A C4A 1.375(6) .
C3A C8A 1.399(6) .
C4A C5A 1.385(6) .
C4A H4AA 0.9500 .
C5A C6A 1.403(6) .
C6A C7A 1.370(6) .
C6A H6AA 0.9500 .
C7A C8A 1.377(7) .
C7A H7AA 0.9500 .
S1B O4B 1.445(3) .
S1B O5B 1.449(3) .
S1B O3B 1.449(3) .
S1B C5B 1.768(5) .
O1B C1B 1.212(6) .
O2B C2B 1.222(6) .
N1B C1B 1.346(7) .
N1B C8B 1.399(6) .
N1B H1NB 0.95(6) .
C1B C2B 1.542(8) .
C2B C3B 1.455(7) .
C3B C4B 1.365(6) .
C3B C8B 1.406(7) .
C4B C5B 1.385(6) .
C4B H4BA 0.9500 .
C5B C6B 1.392(6) .
C6B C7B 1.377(7) .
C6B H6BA 0.9500 .
C7B C8B 1.367(7) .
C7B H7BA 0.9500 .
N2A N3A 1.315(5) .
N2A C9A 1.342(6) .
N3A N4A 1.324(5) .
N3A C16A 1.455(6) .
N4A N5A 1.313(5) .
N4A C22A 1.458(5) .
N5A C9A 1.347(6) .
C9A C10A 1.459(7) .
C10A C15A 1.360(8) .
C10A C11A 1.366(8) .
C11A C12A 1.408(9) .
C11A H11A 0.9500 .
C12A C13A 1.343(11) .
C12A H12A 0.9500 .
C13A C14A 1.327(11) .
C13A H13A 0.9500 .
C14A C15A 1.382(8) .
C14A H14A 0.9500 .
C15A H15A 0.9500 .
C16A C17A 1.370(6) .
C16A C21A 1.373(6) .
C17A C18A 1.384(7) .
C17A H17A 0.9500 .
C18A C19A 1.365(7) .
C18A H18A 0.9500 .
C19A C20A 1.381(7) .
C19A H19A 0.9500 .
C20A C21A 1.386(7) .
C20A H20A 0.9500 .
C21A H21A 0.9500 .
C22A C23A 1.370(6) .
C22A C27A 1.374(6) .
C23A C24A 1.396(6) .
C23A H23A 0.9500 .
C24A C25A 1.368(7) .
C24A H24A 0.9500 .
C25A C26A 1.385(6) .
C25A H25A 0.9500 .
C26A C27A 1.387(6) .
C26A H26A 0.9500 .
C27A H27A 0.9500 .
N2B N3B 1.312(5) .
N2B C9B 1.348(6) .
N3B N4B 1.337(5) .
N3B C16B 1.445(6) .
N4B N5B 1.316(5) .
N4B C22B 1.446(6) .
N5B C9B 1.351(6) .
C9B C10B 1.444(7) .
C10B C15B 1.394(7) .
C10B C11B 1.390(7) .
C11B C12B 1.380(7) .
C11B H11B 0.9500 .
C12B C13B 1.373(9) .
C12B H12B 0.9500 .
C13B C14B 1.382(9) .
C13B H13B 0.9500 .
C14B C15B 1.385(7) .
C14B H14B 0.9500 .
C15B H15B 0.9500 .
C16B C21B 1.361(7) .
C16B C17B 1.375(7) .
C17B C18B 1.380(7) .
C17B H17B 0.9500 .
C18B C19B 1.374(9) .
C18B H18B 0.9500 .
C19B C20B 1.373(9) .
C19B H19B 0.9500 .
C20B C21B 1.389(7) .
C20B H20B 0.9500 .
C21B H21B 0.9500 .
C22B C23B 1.365(7) .
C22B C27B 1.381(7) .
C23B C24B 1.406(8) .
C23B H23B 0.9500 .
C24B C25B 1.369(9) .
C24B H24B 0.9500 .
C25B C26B 1.358(9) .
C25B H25B 0.9500 .
C26B C27B 1.387(7) .
C26B H26B 0.9500 .
C27B H27B 0.9500 .
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
C8A N1A C1A O1A 176.8(6) . . . .
C8A N1A C1A C2A -2.9(7) . . . .
O1A C1A C2A O2A 6.8(11) . . . .
N1A C1A C2A O2A -173.5(6) . . . .
O1A C1A C2A C3A -176.1(6) . . . .
N1A C1A C2A C3A 3.6(6) . . . .
O2A C2A C3A C4A -5.3(11) . . . .
C1A C2A C3A C4A 177.9(5) . . . .
O2A C2A C3A C8A 173.8(6) . . . .
C1A C2A C3A C8A -3.0(6) . . . .
C8A C3A C4A C5A -1.3(8) . . . .
C2A C3A C4A C5A 177.6(5) . . . .
C3A C4A C5A C6A 1.5(7) . . . .
C3A C4A C5A S1A -179.9(4) . . . .
O4A S1A C5A C4A -84.4(4) . . . .
O3A S1A C5A C4A 154.7(4) . . . .
O5A S1A C5A C4A 36.6(5) . . . .
O4A S1A C5A C6A 94.1(4) . . . .
O3A S1A C5A C6A -26.7(5) . . . .
O5A S1A C5A C6A -144.8(4) . . . .
C4A C5A C6A C7A -1.1(8) . . . .
S1A C5A C6A C7A -179.6(4) . . . .
C5A C6A C7A C8A 0.4(8) . . . .
C6A C7A C8A C3A -0.2(8) . . . .
C6A C7A C8A N1A 179.9(5) . . . .
C4A C3A C8A C7A 0.7(8) . . . .
C2A C3A C8A C7A -178.5(5) . . . .
C4A C3A C8A N1A -179.4(5) . . . .
C2A C3A C8A N1A 1.5(6) . . . .
C1A N1A C8A C7A -179.0(6) . . . .
C1A N1A C8A C3A 1.0(7) . . . .
C8B N1B C1B O1B 178.9(6) . . . .
C8B N1B C1B C2B -2.3(7) . . . .
O1B C1B C2B O2B 6.1(12) . . . .
N1B C1B C2B O2B -172.8(7) . . . .
O1B C1B C2B C3B -178.7(6) . . . .
N1B C1B C2B C3B 2.5(7) . . . .
O2B C2B C3B C4B -9.1(14) . . . .
C1B C2B C3B C4B 176.1(6) . . . .
O2B C2B C3B C8B 173.0(8) . . . .
C1B C2B C3B C8B -1.8(7) . . . .
C8B C3B C4B C5B -4.6(9) . . . .
C2B C3B C4B C5B 177.7(6) . . . .
C3B C4B C5B C6B 2.8(8) . . . .
C3B C4B C5B S1B 179.4(4) . . . .
O4B S1B C5B C4B -95.3(5) . . . .
O5B S1B C5B C4B 143.3(4) . . . .
O3B S1B C5B C4B 24.5(5) . . . .
O4B S1B C5B C6B 81.3(5) . . . .
O5B S1B C5B C6B -40.1(5) . . . .
O3B S1B C5B C6B -159.0(4) . . . .
C4B C5B C6B C7B -1.2(8) . . . .
S1B C5B C6B C7B -177.8(4) . . . .
C5B C6B C7B C8B 1.5(9) . . . .
C6B C7B C8B N1B 179.9(5) . . . .
C6B C7B C8B C3B -3.2(9) . . . .
C1B N1B C8B C7B 178.3(6) . . . .
C1B N1B C8B C3B 1.2(7) . . . .
C4B C3B C8B C7B 4.9(9) . . . .
C2B C3B C8B C7B -176.9(5) . . . .
C4B C3B C8B N1B -177.7(5) . . . .
C2B C3B C8B N1B 0.5(7) . . . .
C9A N2A N3A N4A -0.8(5) . . . .
C9A N2A N3A C16A 177.8(4) . . . .
N2A N3A N4A N5A 1.5(6) . . . .
C16A N3A N4A N5A -177.1(4) . . . .
N2A N3A N4A C22A -179.5(4) . . . .
C16A N3A N4A C22A 1.9(8) . . . .
N3A N4A N5A C9A -1.4(6) . . . .
C22A N4A N5A C9A 179.5(4) . . . .
N3A N2A C9A N5A -0.1(6) . . . .
N3A N2A C9A C10A -178.2(5) . . . .
N4A N5A C9A N2A 0.9(6) . . . .
N4A N5A C9A C10A 179.1(5) . . . .
N2A C9A C10A C15A -174.7(5) . . . .
N5A C9A C10A C15A 7.4(9) . . . .
N2A C9A C10A C11A 5.5(9) . . . .
N5A C9A C10A C11A -172.4(6) . . . .
C15A C10A C11A C12A -0.3(12) . . . .
C9A C10A C11A C12A 179.5(7) . . . .
C10A C11A C12A C13A 1.1(15) . . . .
C11A C12A C13A C14A -1.5(16) . . . .
C12A C13A C14A C15A 1.1(15) . . . .
C11A C10A C15A C14A -0.1(11) . . . .
C9A C10A C15A C14A -179.9(6) . . . .
C13A C14A C15A C10A -0.2(12) . . . .
N2A N3A C16A C17A 66.5(6) . . . .
N4A N3A C16A C17A -115.1(6) . . . .
N2A N3A C16A C21A -108.4(6) . . . .
N4A N3A C16A C21A 69.9(7) . . . .
C21A C16A C17A C18A -0.1(8) . . . .
N3A C16A C17A C18A -174.7(4) . . . .
C16A C17A C18A C19A 0.6(9) . . . .
C17A C18A C19A C20A -1.5(9) . . . .
C18A C19A C20A C21A 1.8(9) . . . .
C17A C16A C21A C20A 0.4(8) . . . .
N3A C16A C21A C20A 175.1(4) . . . .
C19A C20A C21A C16A -1.3(8) . . . .
N5A N4A C22A C23A -92.5(6) . . . .
N3A N4A C22A C23A 88.7(6) . . . .
N5A N4A C22A C27A 78.0(6) . . . .
N3A N4A C22A C27A -100.9(6) . . . .
C27A C22A C23A C24A -0.5(8) . . . .
N4A C22A C23A C24A 169.4(4) . . . .
C22A C23A C24A C25A -0.3(8) . . . .
C23A C24A C25A C26A 1.2(9) . . . .
C24A C25A C26A C27A -1.4(8) . . . .
C23A C22A C27A C26A 0.4(8) . . . .
N4A C22A C27A C26A -169.5(4) . . . .
C25A C26A C27A C22A 0.6(8) . . . .
C9B N2B N3B N4B -0.2(5) . . . .
C9B N2B N3B C16B 176.8(5) . . . .
N2B N3B N4B N5B 0.7(5) . . . .
C16B N3B N4B N5B -176.2(5) . . . .
N2B N3B N4B C22B -176.9(5) . . . .
C16B N3B N4B C22B 6.2(7) . . . .
N3B N4B N5B C9B -0.9(5) . . . .
C22B N4B N5B C9B 176.8(5) . . . .
N3B N2B C9B N5B -0.4(6) . . . .
N3B N2B C9B C10B 179.2(5) . . . .
N4B N5B C9B N2B 0.8(6) . . . .
N4B N5B C9B C10B -178.8(5) . . . .
N2B C9B C10B C15B 157.7(5) . . . .
N5B C9B C10B C15B -22.8(9) . . . .
N2B C9B C10B C11B -21.6(9) . . . .
N5B C9B C10B C11B 157.9(5) . . . .
C15B C10B C11B C12B 0.0(9) . . . .
C9B C10B C11B C12B 179.3(6) . . . .
C10B C11B C12B C13B 0.3(10) . . . .
C11B C12B C13B C14B 0.2(12) . . . .
C12B C13B C14B C15B -1.1(12) . . . .
C13B C14B C15B C10B 1.4(10) . . . .
C11B C10B C15B C14B -0.9(9) . . . .
C9B C10B C15B C14B 179.8(5) . . . .
N2B N3B C16B C21B -127.5(6) . . . .
N4B N3B C16B C21B 49.0(8) . . . .
N2B N3B C16B C17B 51.3(7) . . . .
N4B N3B C16B C17B -132.2(5) . . . .
C21B C16B C17B C18B -0.5(10) . . . .
N3B C16B C17B C18B -179.3(5) . . . .
C16B C17B C18B C19B -0.6(11) . . . .
C17B C18B C19B C20B 0.7(13) . . . .
C18B C19B C20B C21B 0.2(12) . . . .
C17B C16B C21B C20B 1.4(10) . . . .
N3B C16B C21B C20B -179.8(5) . . . .
C19B C20B C21B C16B -1.3(10) . . . .
N5B N4B C22B C23B -122.5(6) . . . .
N3B N4B C22B C23B 54.9(7) . . . .
N5B N4B C22B C27B 56.7(7) . . . .
N3B N4B C22B C27B -125.9(5) . . . .
C27B C22B C23B C24B 1.7(9) . . . .
N4B C22B C23B C24B -179.1(5) . . . .
C22B C23B C24B C25B -0.9(10) . . . .
C23B C24B C25B C26B -0.4(12) . . . .
C24B C25B C26B C27B 1.1(12) . . . .
C23B C22B C27B C26B -1.2(9) . . . .
N4B C22B C27B C26B 179.7(5) . . . .
C25B C26B C27B C22B -0.3(10) . . . .
