#------------------------------------------------------------------------------
#$Date: 2021-08-03 07:58:27 +0300 (Tue, 03 Aug 2021) $
#$Revision: 267910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243336.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_7243336
loop_
_publ_author_name
'Bouguerra, Manel'
'Mahroug, Adel'
'Wróbel, Agata'
'Trzybiński, Damian'
'Woźniak, Krzysztof'
'Belhouchet, Mohamed'
_publ_section_title
;
 Physico-chemical study of new supramolecular-architectured hybrid
 organic--inorganic sulfates incorporating diammoniumdiphenylsulfone
 cations
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              26368
_journal_page_last               26378
_journal_paper_doi               10.1039/D1RA03696C
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '2(C12 H14 N2 O2 S), 2(O4 S)'
_chemical_formula_sum            'C24 H28 N4 O12 S4'
_chemical_formula_weight         692.74
_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_date             2021-03-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2021-04-26 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.307(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.1122(18)
_cell_length_b                   11.7047(5)
_cell_length_c                   8.0292(3)
_cell_measurement_reflns_used    2256
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.7050
_cell_measurement_theta_min      2.9400
_cell_volume                     2812.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  41.00   1.00    1.00    --    0.00 -57.00 -60.00   49
  2  ω     32.00 126.00   1.00    2.50    --   55.02  45.00 -30.00   94
  3  ω    104.00 146.00   1.00    3.00    --  110.04  50.00 -90.00   42
  4  ω    120.00 160.00   1.00    3.00    --  110.04 111.00 -90.00   40
  5  ω     98.00 143.00   1.00    2.50    --   55.02 125.00-180.00   45
  6  ω     83.00 134.00   1.00    3.00    --  110.04 178.00 -90.00   51
  7  ω     64.00 174.00   1.00    3.00    --  110.04  38.00   0.00  110
  8  ω     58.00 115.00   1.00    3.00    --  110.04-111.00 120.00   57
  9  ω     55.00  96.00   1.00    3.00    --  110.04-111.00 -30.00   41
 10  ω     35.00 108.00   1.00    3.00    --  110.04-111.00-120.00   73
 11  ω     19.00  75.00   1.00    3.00    --  110.04 -50.00-150.00   56
 12  ω    -45.00  54.00   1.00    2.50    --   55.02 -77.00-120.00   99
 13  ω     27.00  54.00   1.00    3.00    --  110.04-111.00 120.00   27
 14  ω    -82.00 -30.00   1.00    1.00    --    0.00 -57.00 -60.00   52
 15  ω    -93.00 -39.00   1.00    2.50    --  -55.02 125.00 -60.00   54
 16  ω   -144.00 -93.00   1.00    2.50    --  -55.02 -94.00  30.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0195412000
_diffrn_orient_matrix_UB_12      -0.0091992000
_diffrn_orient_matrix_UB_13      0.1688875000
_diffrn_orient_matrix_UB_21      -0.0446404000
_diffrn_orient_matrix_UB_22      -0.0422781000
_diffrn_orient_matrix_UB_23      -0.0914369000
_diffrn_orient_matrix_UB_31      0.0166246000
_diffrn_orient_matrix_UB_32      -0.1243186000
_diffrn_orient_matrix_UB_33      0.0187585000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         2.953
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0573
_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)+(0.0625P)²+3.4906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3647
_reflns_number_total             5010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra03696c2.cif
_cod_data_source_block           3-3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243336
_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.
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 N16A-H16C
 0.87 with sigma of 0.01
 N16A-H16B
 0.87 with sigma of 0.01
 N16A-H16A
 0.87 with sigma of 0.01
 N17A-H17C
 0.87 with sigma of 0.01
 N17A-H17B
 0.87 with sigma of 0.01
 N17A-H17A
 0.87 with sigma of 0.01
 N17B-H17F
 0.87 with sigma of 0.01
 N17B-H17E
 0.87 with sigma of 0.01
 N17B-H17D
 0.87 with sigma of 0.01
 N16B-H16E
 0.87 with sigma of 0.01
 N16B-H16F
 0.87 with sigma of 0.01
 N16B-H16D
 0.87 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C4A(H4A), C4B(H4B), C5A(H5A), C5B(H5B), C6A(H6A),
 C6B(H6B), C9A(H9A), C9B(H9B), C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B),
 C13A(H13A), C13B(H13B)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.761
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 0.57856(14) 0.4091(3) 0.3918(5) 0.0170(9) Uani 1 1 d . . . . .
C1B C 0.91891(15) 0.4187(4) 0.5915(5) 0.0200(9) Uani 1 1 d . . . . .
C2A C 0.62397(14) 0.3918(3) 0.4189(5) 0.0181(9) Uani 1 1 d . . . . .
H2A H 0.6411 0.3893 0.3295 0.022 Uiso 1 1 calc R . . . .
C2B C 0.87559(14) 0.4198(4) 0.5087(5) 0.0183(9) Uani 1 1 d . . . . .
H2B H 0.8615 0.4884 0.4774 0.022 Uiso 1 1 calc R . . . .
C3A C 0.64378(13) 0.3781(3) 0.5828(5) 0.0166(9) Uani 1 1 d . . . . .
C3B C 0.85405(14) 0.3164(4) 0.4742(5) 0.0205(9) Uani 1 1 d . . . . .
C4A C 0.61797(14) 0.3791(3) 0.7154(5) 0.0177(9) Uani 1 1 d . . . . .
H4A H 0.6314 0.3711 0.8247 0.021 Uiso 1 1 calc R . . . .
C4B C 0.87558(15) 0.2138(4) 0.5166(5) 0.0220(10) Uani 1 1 d . . . . .
H4B H 0.8610 0.1448 0.4916 0.026 Uiso 1 1 calc R . . . .
C5A C 0.57226(14) 0.3918(3) 0.6850(5) 0.0191(9) Uani 1 1 d . . . . .
H5A H 0.5549 0.3892 0.7737 0.023 Uiso 1 1 calc R . . . .
C5B C 0.91919(15) 0.2147(4) 0.5970(6) 0.0259(10) Uani 1 1 d . . . . .
H5B H 0.9338 0.1460 0.6238 0.031 Uiso 1 1 calc R . . . .
H16A H 0.7022(16) 0.433(2) 0.583(6) 0.031 Uiso 1 1 d DR . . . .
H16B H 0.7007(16) 0.358(5) 0.716(2) 0.031 Uiso 1 1 d DR . . . .
H16C H 0.7007(16) 0.308(3) 0.555(5) 0.031 Uiso 1 1 d DR . . . .
H16D H 0.7950(16) 0.253(2) 0.416(6) 0.031 Uiso 1 1 d DR . . . .
H16E H 0.8055(16) 0.344(4) 0.299(3) 0.031 Uiso 1 1 d DR . . . .
H16F H 0.7915(14) 0.368(3) 0.453(6) 0.031 Uiso 1 1 d DR . . . .
H17A H 0.7015(16) 0.759(2) 0.117(6) 0.031 Uiso 1 1 d DR . . . .
H17B H 0.7081(14) 0.682(4) 0.248(3) 0.031 Uiso 1 1 d DR . . . .
H17C H 0.7012(16) 0.637(3) 0.085(5) 0.031 Uiso 1 1 d DR . . . .
H17D H 0.7998(16) 0.561(2) 1.011(6) 0.031 Uiso 1 1 d DR . . . .
H17E H 0.8037(16) 0.685(3) 1.051(5) 0.031 Uiso 1 1 d DR . . . .
H17F H 0.7974(15) 0.647(4) 0.884(3) 0.031 Uiso 1 1 d DR . . . .
C6A C 0.55181(15) 0.4087(4) 0.5215(5) 0.0181(9) Uani 1 1 d . . . . .
H6A H 0.5211 0.4193 0.5006 0.022 Uiso 1 1 calc R . . . .
C6B C 0.94090(15) 0.3175(4) 0.6370(5) 0.0216(9) Uani 1 1 d . . . . .
H6B H 0.9696 0.3183 0.6932 0.026 Uiso 1 1 calc R . . . .
C8A C 0.57862(14) 0.5846(4) 0.1676(5) 0.0177(9) Uani 1 1 d . . . . .
C8B C 0.92068(14) 0.5839(3) 0.8423(5) 0.0153(8) Uani 1 1 d . . . . .
C9A C 0.62364(14) 0.5878(4) 0.1418(5) 0.0179(9) Uani 1 1 d . . . . .
H9A H 0.6386 0.5216 0.1164 0.022 Uiso 1 1 calc R . . . .
C9B C 0.87480(13) 0.5978(3) 0.8379(5) 0.0163(8) Uani 1 1 d . . . . .
H9B H 0.8565 0.5936 0.7370 0.020 Uiso 1 1 calc R . . . .
C10A C 0.64556(14) 0.6915(4) 0.1547(5) 0.0195(9) Uani 1 1 d . . . . .
C10B C 0.85684(14) 0.6180(3) 0.9865(5) 0.0164(8) Uani 1 1 d . . . . .
C11A C 0.62297(15) 0.7915(4) 0.1857(6) 0.0253(10) Uani 1 1 d . . . . .
H11A H 0.6381 0.8609 0.1938 0.030 Uiso 1 1 calc R . . . .
C11B C 0.88422(14) 0.6241(3) 1.1385(5) 0.0182(9) Uani 1 1 d . . . . .
H11B H 0.8718 0.6367 1.2380 0.022 Uiso 1 1 calc R . . . .
C12A C 0.57749(16) 0.7870(4) 0.2044(6) 0.0270(10) Uani 1 1 d . . . . .
H12A H 0.5620 0.8540 0.2218 0.032 Uiso 1 1 calc R . . . .
C12B C 0.92964(14) 0.6113(4) 1.1399(5) 0.0195(9) Uani 1 1 d . . . . .
H12B H 0.9480 0.6168 1.2407 0.023 Uiso 1 1 calc R . . . .
C13A C 0.55516(15) 0.6830(4) 0.1973(5) 0.0238(10) Uani 1 1 d . . . . .
H13A H 0.5250 0.6794 0.2123 0.029 Uiso 1 1 calc R . . . .
C13B C 0.94859(14) 0.5900(4) 0.9921(5) 0.0170(8) Uani 1 1 d . . . . .
H13B H 0.9793 0.5802 0.9936 0.020 Uiso 1 1 calc R . . . .
N16A N 0.69190(13) 0.3669(3) 0.6100(4) 0.0189(8) Uani 1 1 d D . . . .
N16B N 0.80721(13) 0.3192(3) 0.4024(5) 0.0207(8) Uani 1 1 d D . . . .
N17A N 0.69327(13) 0.6919(3) 0.1494(5) 0.0200(8) Uani 1 1 d D . . . .
N17B N 0.80887(12) 0.6287(3) 0.9850(4) 0.0179(7) Uani 1 1 d D . . . .
O14A O 0.57304(10) 0.3716(3) 0.0688(3) 0.0221(7) Uani 1 1 d . . . . .
O14B O 0.92609(10) 0.6350(2) 0.5289(3) 0.0202(6) Uani 1 1 d . . . . .
O15A O 0.50736(10) 0.4567(3) 0.1886(3) 0.0215(7) Uani 1 1 d . . . . .
O15B O 0.99076(10) 0.5387(3) 0.6909(4) 0.0222(7) Uani 1 1 d . . . . .
O19B O 0.77454(10) 0.4793(2) 0.5956(4) 0.0219(7) Uani 1 1 d . . . . .
O20B O 0.71763(10) 0.6104(3) 0.4784(4) 0.0266(7) Uani 1 1 d . . . . .
O21B O 0.78195(10) 0.6813(2) 0.6513(3) 0.0193(6) Uani 1 1 d . . . . .
O22B O 0.79036(11) 0.6090(3) 0.3742(4) 0.0252(7) Uani 1 1 d . . . . .
S7A S 0.55479(3) 0.44664(9) 0.18660(12) 0.0174(2) Uani 1 1 d . . . . .
S7B S 0.94346(3) 0.55276(9) 0.65239(12) 0.0168(2) Uani 1 1 d . . . . .
S18B S 0.76677(3) 0.59424(9) 0.52127(12) 0.0179(2) Uani 1 1 d . . . . .
O19A O 0.72133(10) 0.1891(3) 0.4325(3) 0.0221(7) Uani 1 1 d . . . . .
O20A O 0.71310(10) 0.1055(3) 0.7018(3) 0.0211(6) Uani 1 1 d . . . . .
O21A O 0.71959(10) -0.0158(3) 0.4598(4) 0.0225(7) Uani 1 1 d . . . . .
O22A O 0.78356(10) 0.0922(3) 0.5817(4) 0.0213(7) Uani 1 1 d . . . . .
S18A S 0.73355(3) 0.09125(9) 0.54779(12) 0.0167(2) Uani 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
_geom_angle_publ_flag
C2A C1A C6A 122.0(4) . . ?
C2A C1A S7A 118.4(3) . . ?
C6A C1A S7A 119.3(3) . . ?
C2B C1B S7B 117.4(3) . . ?
C6B C1B C2B 121.8(4) . . ?
C6B C1B S7B 120.6(3) . . ?
C1A C2A H2A 120.6 . . ?
C1A C2A C3A 118.8(4) . . ?
C3A C2A H2A 120.6 . . ?
C1B C2B H2B 120.7 . . ?
C3B C2B C1B 118.6(4) . . ?
C3B C2B H2B 120.7 . . ?
C2A C3A N16A 118.1(4) . . ?
C4A C3A C2A 120.5(4) . . ?
C4A C3A N16A 121.4(4) . . ?
C2B C3B C4B 120.7(4) . . ?
C2B C3B N16B 117.9(4) . . ?
C4B C3B N16B 121.3(4) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A C3A 119.8(4) . . ?
C5A C4A H4A 120.1 . . ?
C3B C4B H4B 120.1 . . ?
C3B C4B C5B 119.8(4) . . ?
C5B C4B H4B 120.1 . . ?
C4A C5A H5A 119.7 . . ?
C4A C5A C6A 120.6(4) . . ?
C6A C5A H5A 119.7 . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B C4B 120.5(4) . . ?
C6B C5B H5B 119.8 . . ?
C1A C6A C5A 118.2(4) . . ?
C1A C6A H6A 120.9 . . ?
C5A C6A H6A 120.9 . . ?
C1B C6B C5B 118.7(4) . . ?
C1B C6B H6B 120.7 . . ?
C5B C6B H6B 120.7 . . ?
C9A C8A S7A 116.4(3) . . ?
C13A C8A C9A 121.7(4) . . ?
C13A C8A S7A 121.4(3) . . ?
C9B C8B C13B 121.4(4) . . ?
C9B C8B S7B 118.6(3) . . ?
C13B C8B S7B 119.9(3) . . ?
C8A C9A H9A 120.7 . . ?
C10A C9A C8A 118.5(4) . . ?
C10A C9A H9A 120.7 . . ?
C8B C9B H9B 120.6 . . ?
C10B C9B C8B 118.7(4) . . ?
C10B C9B H9B 120.6 . . ?
C9A C10A C11A 120.9(4) . . ?
C9A C10A N17A 118.1(4) . . ?
C11A C10A N17A 120.8(4) . . ?
C9B C10B C11B 120.9(4) . . ?
C9B C10B N17B 119.4(4) . . ?
C11B C10B N17B 119.7(4) . . ?
C10A C11A H11A 120.2 . . ?
C10A C11A C12A 119.6(4) . . ?
C12A C11A H11A 120.2 . . ?
C10B C11B H11B 120.2 . . ?
C12B C11B C10B 119.5(4) . . ?
C12B C11B H11B 120.2 . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A C11A 120.3(4) . . ?
C13A C12A H12A 119.8 . . ?
C11B C12B H12B 119.6 . . ?
C11B C12B C13B 120.8(4) . . ?
C13B C12B H12B 119.6 . . ?
C8A C13A C12A 118.8(4) . . ?
C8A C13A H13A 120.6 . . ?
C12A C13A H13A 120.6 . . ?
C8B C13B C12B 118.7(4) . . ?
C8B C13B H13B 120.7 . . ?
C12B C13B H13B 120.7 . . ?
C3A N16A H16A 105(3) . . ?
C3A N16A H16B 111(3) . . ?
C3A N16A H16C 111(3) . . ?
H16A N16A H16B 106(5) . . ?
H16A N16A H16C 116(5) . . ?
H16B N16A H16C 109(5) . . ?
C3B N16B H16D 109(3) . . ?
C3B N16B H16E 110(3) . . ?
C3B N16B H16F 112(3) . . ?
H16D N16B H16E 115(5) . . ?
H16D N16B H16F 106(5) . . ?
H16E N16B H16F 104(5) . . ?
H17A N17A H17B 105(5) . . ?
H17A N17A H17C 113(5) . . ?
H17B N17A H17C 107(5) . . ?
C10A N17A H17A 109(3) . . ?
C10A N17A H17B 113(3) . . ?
C10A N17A H17C 111(3) . . ?
H17D N17B H17E 118(5) . . ?
H17D N17B H17F 110(5) . . ?
H17E N17B H17F 107(5) . . ?
C10B N17B H17D 105(3) . . ?
C10B N17B H17E 108(3) . . ?
C10B N17B H17F 109(3) . . ?
C1A S7A C8A 100.28(19) . . ?
O14A S7A C1A 108.28(19) . . ?
O14A S7A C8A 108.04(19) . . ?
O15A S7A C1A 108.04(19) . . ?
O15A S7A C8A 109.7(2) . . ?
O15A S7A O14A 120.56(18) . . ?
C8B S7B C1B 103.20(19) . . ?
O14B S7B C1B 106.96(19) . . ?
O14B S7B C8B 108.00(18) . . ?
O15B S7B C1B 109.3(2) . . ?
O15B S7B C8B 107.84(18) . . ?
O15B S7B O14B 120.20(18) . . ?
O19B S18B O20B 108.44(19) . . ?
O19B S18B O21B 108.40(17) . . ?
O20B S18B O21B 107.10(17) . . ?
O22B S18B O19B 111.45(18) . . ?
O22B S18B O20B 110.98(19) . . ?
O22B S18B O21B 110.32(18) . . ?
O19A S18A O22A 106.30(18) . . ?
O20A S18A O19A 110.00(17) . . ?
O20A S18A O21A 112.32(18) . . ?
O20A S18A O22A 110.85(18) . . ?
O21A S18A O19A 108.45(17) . . ?
O21A S18A O22A 108.70(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 C2A 1.376(6) . ?
C1A C6A 1.385(6) . ?
C1A S7A 1.777(4) . ?
C1B C2B 1.398(6) . ?
C1B C6B 1.387(6) . ?
C1B S7B 1.780(4) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.393(6) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.387(6) . ?
C3A C4A 1.385(6) . ?
C3A N16A 1.447(5) . ?
C3B C4B 1.389(6) . ?
C3B N16B 1.464(6) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.379(6) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.398(6) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.401(6) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.390(6) . ?
C6A H6A 0.9300 . ?
C6B H6B 0.9300 . ?
C8A C9A 1.394(6) . ?
C8A C13A 1.385(6) . ?
C8A S7A 1.781(4) . ?
C8B C9B 1.388(6) . ?
C8B C13B 1.392(6) . ?
C8B S7B 1.777(4) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.380(6) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.384(5) . ?
C10A C11A 1.389(6) . ?
C10A N17A 1.442(6) . ?
C10B C11B 1.397(6) . ?
C10B N17B 1.449(5) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.395(6) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.375(6) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.389(6) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.394(6) . ?
C13A H13A 0.9300 . ?
C13B H13B 0.9300 . ?
N16A H16A 0.870(10) . ?
N16A H16B 0.872(10) . ?
N16A H16C 0.870(10) . ?
N16B H16D 0.874(10) . ?
N16B H16E 0.874(10) . ?
N16B H16F 0.870(10) . ?
N17A H17A 0.876(10) . ?
N17A H17B 0.872(10) . ?
N17A H17C 0.873(10) . ?
N17B H17D 0.875(10) . ?
N17B H17E 0.871(10) . ?
N17B H17F 0.874(10) . ?
O14A S7A 1.442(3) . ?
O14B S7B 1.438(3) . ?
O15A S7A 1.435(3) . ?
O15B S7B 1.433(3) . ?
O19B S18B 1.480(3) . ?
O20B S18B 1.494(3) . ?
O21B S18B 1.494(3) . ?
O22B S18B 1.454(3) . ?
O19A S18A 1.493(3) . ?
O20A S18A 1.451(3) . ?
O21A S18A 1.477(3) . ?
O22A S18A 1.501(3) . ?
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
C1A C2A C3A C4A 1.6(6) . . . . ?
C1A C2A C3A N16A -176.3(4) . . . . ?
C1B C2B C3B C4B -1.9(6) . . . . ?
C1B C2B C3B N16B 174.1(3) . . . . ?
C2A C1A C6A C5A 1.1(6) . . . . ?
C2A C1A S7A C8A -66.9(4) . . . . ?
C2A C1A S7A O14A 46.2(4) . . . . ?
C2A C1A S7A O15A 178.3(3) . . . . ?
C2A C3A C4A C5A 1.1(6) . . . . ?
C2B C1B C6B C5B 0.7(6) . . . . ?
C2B C1B S7B C8B 81.5(3) . . . . ?
C2B C1B S7B O14B -32.3(4) . . . . ?
C2B C1B S7B O15B -163.9(3) . . . . ?
C2B C3B C4B C5B 0.9(6) . . . . ?
C3A C4A C5A C6A -2.7(6) . . . . ?
C3B C4B C5B C6B 1.0(7) . . . . ?
C4A C5A C6A C1A 1.7(6) . . . . ?
C4B C5B C6B C1B -1.8(7) . . . . ?
C6A C1A C2A C3A -2.7(6) . . . . ?
C6A C1A S7A C8A 107.2(4) . . . . ?
C6A C1A S7A O14A -139.8(3) . . . . ?
C6A C1A S7A O15A -7.6(4) . . . . ?
C6B C1B C2B C3B 1.1(6) . . . . ?
C6B C1B S7B C8B -93.5(4) . . . . ?
C6B C1B S7B O14B 152.7(3) . . . . ?
C6B C1B S7B O15B 21.1(4) . . . . ?
C8A C9A C10A C11A -2.7(6) . . . . ?
C8A C9A C10A N17A 172.1(4) . . . . ?
C8B C9B C10B C11B -0.2(6) . . . . ?
C8B C9B C10B N17B -177.8(4) . . . . ?
C9A C8A C13A C12A -1.2(6) . . . . ?
C9A C8A S7A C1A 74.6(3) . . . . ?
C9A C8A S7A O14A -38.6(4) . . . . ?
C9A C8A S7A O15A -171.9(3) . . . . ?
C9A C10A C11A C12A 0.2(7) . . . . ?
C9B C8B C13B C12B -0.3(6) . . . . ?
C9B C8B S7B C1B -62.4(4) . . . . ?
C9B C8B S7B O14B 50.6(4) . . . . ?
C9B C8B S7B O15B -178.1(3) . . . . ?
C9B C10B C11B C12B 0.9(6) . . . . ?
C10A C11A C12A C13A 1.9(7) . . . . ?
C10B C11B C12B C13B -1.3(6) . . . . ?
C11A C12A C13A C8A -1.5(7) . . . . ?
C11B C12B C13B C8B 1.0(6) . . . . ?
C13A C8A C9A C10A 3.2(6) . . . . ?
C13A C8A S7A C1A -97.8(4) . . . . ?
C13A C8A S7A O14A 149.0(3) . . . . ?
C13A C8A S7A O15A 15.8(4) . . . . ?
C13B C8B C9B C10B -0.1(6) . . . . ?
C13B C8B S7B C1B 115.4(4) . . . . ?
C13B C8B S7B O14B -131.5(3) . . . . ?
C13B C8B S7B O15B -0.2(4) . . . . ?
N16A C3A C4A C5A 178.9(4) . . . . ?
N16B C3B C4B C5B -175.0(4) . . . . ?
N17A C10A C11A C12A -174.5(4) . . . . ?
N17B C10B C11B C12B 178.5(4) . . . . ?
S7A C1A C2A C3A 171.2(3) . . . . ?
S7A C1A C6A C5A -172.8(3) . . . . ?
S7A C8A C9A C10A -169.1(3) . . . . ?
S7A C8A C13A C12A 170.8(3) . . . . ?
S7B C1B C2B C3B -173.9(3) . . . . ?
S7B C1B C6B C5B 175.5(3) . . . . ?
S7B C8B C9B C10B 177.8(3) . . . . ?
S7B C8B C13B C12B -178.2(3) . . . . ?
