#------------------------------------------------------------------------------
#$Date: 2022-04-19 00:41:39 +0200 (mar 19 de abr de 2022) $
#$Revision: 274566 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/48/7244802.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_7244802
loop_
_publ_author_name
'Qin, Shu-Qin'
'Gan, Qian-Ying'
'Xu, Wei'
'Jiang, Ren-Wang'
_publ_section_title
;
 Hybrid interaction network of guanidinium-biphenyldisulfonic acid for the
 structure determination of liquid molecules
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00228K
_journal_year                    2022
_chemical_formula_moiety         'C12 H8 O6 S2, 3(C10 H12 O), 2(C H6 N3)'
_chemical_formula_sum            'C44 H56 N6 O9 S2'
_chemical_formula_weight         877.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-06
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-02-17 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.659(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6608(5)
_cell_length_b                   10.9150(7)
_cell_length_c                   27.573(2)
_cell_measurement_reflns_used    3315
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.0820
_cell_measurement_theta_min      2.8310
_cell_volume                     2298.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_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     -6.00  82.00   1.00    5.00    --   11.74  37.00  60.00   88
  2  ω    -50.00  40.00   1.00    5.00    --   11.74 -57.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0325803000
_diffrn_orient_matrix_UB_12      -0.0602927000
_diffrn_orient_matrix_UB_13      -0.0024481000
_diffrn_orient_matrix_UB_21      0.0061518000
_diffrn_orient_matrix_UB_22      0.0101396000
_diffrn_orient_matrix_UB_23      -0.0252197000
_diffrn_orient_matrix_UB_31      0.0868251000
_diffrn_orient_matrix_UB_32      0.0218512000
_diffrn_orient_matrix_UB_33      0.0049701000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9072
_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         2.383
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0777
_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)+(0.0301P)²+6.4266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3409
_reflns_number_total             4031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00228k3.cif
_cod_data_source_block           c1b+i
_cod_database_code               7244802
_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_max   0.984
_shelx_estimated_absorpt_t_min   0.978
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4B-C8B
 1.5 with sigma of 0.02
 O1B-C7B
 1.45 with sigma of 0.02
 C8B-C9B
 1.33 with sigma of 0.02
 C9B-C10B
 1.52 with sigma of 0.02
 C1B-O1B
 1.48 with sigma of 0.02
 C5B-C4B \\sim C5B-C6B \\sim C6B-C1B \\sim C2B-C1B \\sim C2B-C3B \\sim C4B-C3B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O1B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: O1B(0.5) C1B(0.5) C2B(0.5) H2B(0.5) C3B(0.5) H3B(0.5) C4B(0.5)
 C5B(0.5) H5B(0.5) C6B(0.5) H6B(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5)
 C8B(0.5) H8B(0.5) C9B(0.5) H9B(0.5) C10B(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A),
 C8A(H8A), C9A(H9A), C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C8B(H8B), C9B(H9B)
5.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2C,H2D), N3(H3C,H3D)
5.c Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C10A(H10A,H10B,H10C), C7B(H7BA,H7BB,H7BC), C10B(H10D,
 H10E,H10F)
;
_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 1.726
_oxdiff_exptl_absorpt_empirical_full_min 0.473
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
S1 S 0.01830(12) -0.00701(9) 0.30806(3) 0.0212(3) Uani 1 1 d . . . . .
O1 O 0.1758(3) -0.0748(2) 0.29738(9) 0.0245(6) Uani 1 1 d . . . . .
O2 O 0.0171(4) 0.1187(3) 0.29048(10) 0.0282(7) Uani 1 1 d . . . . .
O3 O -0.1419(3) -0.0729(2) 0.29058(9) 0.0237(6) Uani 1 1 d . . . . .
O1A O 0.5921(4) 0.2989(3) 0.35140(11) 0.0404(8) Uani 1 1 d . . . . .
O1B O 0.0981(9) 0.5354(7) 0.3663(2) 0.0372(16) Uani 0.5 1 d D . P A -1
C1 C 0.0193(5) -0.0014(4) 0.37197(13) 0.0214(8) Uani 1 1 d . . . . .
C2 C -0.0671(7) 0.0913(4) 0.39419(16) 0.0441(13) Uani 1 1 d . . . . .
H2 H -0.120547 0.153736 0.375439 0.053 Uiso 1 1 calc R U . . .
C3 C -0.0748(7) 0.0921(4) 0.44380(16) 0.0459(14) Uani 1 1 d . . . . .
H3 H -0.132932 0.155719 0.458152 0.055 Uiso 1 1 calc R U . . .
C4 C 0.0028(5) -0.0007(4) 0.47320(13) 0.0226(8) Uani 1 1 d . . . . .
C5 C 0.0885(6) -0.0930(4) 0.44970(15) 0.0331(10) Uani 1 1 d . . . . .
H5 H 0.142237 -0.156096 0.468045 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0958(6) -0.0934(4) 0.40026(15) 0.0332(10) Uani 1 1 d . . . . .
H6 H 0.153330 -0.156804 0.385626 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5050(5) 0.1327(4) 0.25956(13) 0.0213(8) Uani 1 1 d . . . . .
C1A C 0.5616(6) 0.2817(4) 0.39936(16) 0.0318(10) Uani 1 1 d . . . . .
C2A C 0.4708(6) 0.1766(4) 0.41018(18) 0.0401(11) Uani 1 1 d . . . . .
H2A H 0.434193 0.122318 0.385426 0.048 Uiso 1 1 calc R U . . .
C3A C 0.4346(6) 0.1522(4) 0.45707(18) 0.0376(11) Uani 1 1 d . . . . .
H3A H 0.372849 0.081411 0.463460 0.045 Uiso 1 1 calc R U . . .
C4A C 0.4879(6) 0.2304(4) 0.49555(17) 0.0313(10) Uani 1 1 d . . . . .
C5A C 0.5793(5) 0.3344(4) 0.48460(15) 0.0276(9) Uani 1 1 d . . . . .
H5A H 0.616618 0.388036 0.509508 0.033 Uiso 1 1 calc R U . . .
C6A C 0.6174(5) 0.3611(4) 0.43686(15) 0.0289(9) Uani 1 1 d . . . . .
H6A H 0.679695 0.431545 0.430330 0.035 Uiso 1 1 calc R U . . .
C7A C 0.6866(7) 0.4047(5) 0.34006(17) 0.0496(14) Uani 1 1 d . . . . .
H7AA H 0.702080 0.405719 0.305864 0.074 Uiso 1 1 calc R U . . .
H7AB H 0.799100 0.404020 0.358155 0.074 Uiso 1 1 calc R U . . .
H7AC H 0.622956 0.476384 0.348462 0.074 Uiso 1 1 calc R U . . .
C8A C 0.4454(6) 0.2003(4) 0.54527(17) 0.0350(11) Uani 1 1 d . . . . .
H8A H 0.388380 0.126050 0.548841 0.042 Uiso 1 1 calc R U . . .
C9A C 0.4771(6) 0.2642(5) 0.58495(17) 0.0411(12) Uani 1 1 d . . . . .
H9A H 0.533217 0.339077 0.582100 0.049 Uiso 1 1 calc R U . . .
C10A C 0.4313(7) 0.2278(5) 0.63471(18) 0.0535(15) Uani 1 1 d . . . . .
H10A H 0.385943 0.145784 0.633750 0.080 Uiso 1 1 calc R U . . .
H10B H 0.344397 0.282843 0.645322 0.080 Uiso 1 1 calc R U . . .
H10C H 0.534280 0.231471 0.656963 0.080 Uiso 1 1 calc R U . . .
C1B C 0.0679(14) 0.5144(9) 0.4151(3) 0.0302(18) Uani 0.5 1 d D . P A -1
C2B C -0.0338(11) 0.6021(8) 0.4355(3) 0.0329(16) Uani 0.5 1 d D . P A -1
H2B H -0.077554 0.668482 0.417171 0.040 Uiso 0.5 1 calc R U P A -1
C3B C -0.0697(12) 0.5896(8) 0.4840(3) 0.0324(17) Uani 0.5 1 d D . P A -1
H3B H -0.134699 0.649863 0.498158 0.039 Uiso 0.5 1 calc R U P A -1
C4B C -0.0104(13) 0.4892(9) 0.5117(3) 0.0332(16) Uani 0.5 1 d D . P A -1
C5B C 0.0896(12) 0.4031(8) 0.4900(3) 0.0332(18) Uani 0.5 1 d D . P A -1
H5B H 0.130811 0.335681 0.508143 0.040 Uiso 0.5 1 calc R U P A -1
C6B C 0.1309(11) 0.4136(8) 0.4420(3) 0.0336(17) Uani 0.5 1 d D . P A -1
H6B H 0.199133 0.354639 0.428196 0.040 Uiso 0.5 1 calc R U P A -1
C7B C 0.197(2) 0.4414(14) 0.3435(4) 0.053(4) Uani 0.5 1 d D . P A -1
H7BA H 0.214373 0.465293 0.310669 0.079 Uiso 0.5 1 calc R U P A -1
H7BB H 0.134169 0.365385 0.343139 0.079 Uiso 0.5 1 calc R U P A -1
H7BC H 0.309077 0.431306 0.361424 0.079 Uiso 0.5 1 calc R U P A -1
C8B C -0.0476(14) 0.4719(11) 0.5636(4) 0.040(2) Uani 0.5 1 d D . P A -1
H8B H 0.000494 0.402708 0.579194 0.048 Uiso 0.5 1 calc R U P A -1
C9B C -0.1400(14) 0.5433(12) 0.5895(4) 0.049(2) Uani 0.5 1 d D . P A -1
H9B H -0.188848 0.613548 0.574972 0.059 Uiso 0.5 1 calc R U P A -1
C10B C -0.172(2) 0.5175(16) 0.6421(4) 0.060(4) Uani 0.5 1 d D . P A -1
H10D H -0.295016 0.506635 0.644802 0.090 Uiso 0.5 1 calc R U P A -1
H10E H -0.130270 0.585269 0.662022 0.090 Uiso 0.5 1 calc R U P A -1
H10F H -0.110445 0.444448 0.652729 0.090 Uiso 0.5 1 calc R U P A -1
N1 N 0.5118(4) 0.0274(3) 0.28393(12) 0.0288(8) Uani 1 1 d . . . . .
H1A H 0.417426 -0.004218 0.293348 0.035 Uiso 1 1 calc R U . . .
H1B H 0.610534 -0.009013 0.290275 0.035 Uiso 1 1 calc R U . . .
N2 N 0.6508(4) 0.1790(3) 0.24400(12) 0.0268(8) Uani 1 1 d . . . . .
H2C H 0.646799 0.245874 0.227462 0.032 Uiso 1 1 calc R U . . .
H2D H 0.749092 0.142103 0.250472 0.032 Uiso 1 1 calc R U . . .
N3 N 0.3530(4) 0.1888(3) 0.24978(12) 0.0260(8) Uani 1 1 d . . . . .
H3C H 0.348182 0.255737 0.233253 0.031 Uiso 1 1 calc R U . . .
H3D H 0.259030 0.158395 0.259949 0.031 Uiso 1 1 calc R U . . .
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 O3 111.48(16) . . ?
O1 S1 C1 106.37(17) . . ?
O2 S1 O1 113.10(16) . . ?
O2 S1 O3 111.70(17) . . ?
O2 S1 C1 107.43(17) . . ?
O3 S1 C1 106.29(16) . . ?
C1A O1A C7A 117.1(3) . . ?
C1B O1B C7B 115.8(8) . . ?
C2 C1 S1 120.4(3) . . ?
C6 C1 S1 120.6(3) . . ?
C6 C1 C2 118.8(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C4 121.7(4) . 3_556 ?
C5 C4 C3 116.7(4) . . ?
C5 C4 C4 121.6(4) . 3_556 ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 H6 119.6 . . ?
N2 C7 N1 119.5(4) . . ?
N3 C7 N1 120.0(4) . . ?
N3 C7 N2 120.4(3) . . ?
O1A C1A C2A 116.6(4) . . ?
O1A C1A C6A 124.4(4) . . ?
C2A C1A C6A 119.0(4) . . ?
C1A C2A H2A 119.7 . . ?
C3A C2A C1A 120.5(4) . . ?
C3A C2A H2A 119.7 . . ?
C2A C3A H3A 119.0 . . ?
C2A C3A C4A 121.9(4) . . ?
C4A C3A H3A 119.0 . . ?
C3A C4A C8A 119.9(4) . . ?
C5A C4A C3A 117.3(4) . . ?
C5A C4A C8A 122.8(4) . . ?
C4A C5A H5A 119.2 . . ?
C4A C5A C6A 121.7(4) . . ?
C6A C5A H5A 119.2 . . ?
C1A C6A C5A 119.6(4) . . ?
C1A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
O1A C7A H7AA 109.5 . . ?
O1A C7A H7AB 109.5 . . ?
O1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8A 115.7 . . ?
C9A C8A C4A 128.5(4) . . ?
C9A C8A H8A 115.7 . . ?
C8A C9A H9A 117.1 . . ?
C8A C9A C10A 125.9(5) . . ?
C10A C9A H9A 117.1 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C2B C1B O1B 114.8(7) . . ?
C2B C1B C6B 120.8(9) . . ?
C6B C1B O1B 124.3(9) . . ?
C1B C2B H2B 120.5 . . ?
C1B C2B C3B 119.0(9) . . ?
C3B C2B H2B 120.5 . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B C2B 121.5(9) . . ?
C4B C3B H3B 119.2 . . ?
C3B C4B C8B 123.1(9) . . ?
C5B C4B C3B 117.9(7) . . ?
C5B C4B C8B 119.0(8) . . ?
C4B C5B H5B 118.9 . . ?
C4B C5B C6B 122.2(8) . . ?
C6B C5B H5B 118.9 . . ?
C1B C6B C5B 118.5(8) . . ?
C1B C6B H6B 120.7 . . ?
C5B C6B H6B 120.7 . . ?
O1B C7B H7BA 109.5 . . ?
O1B C7B H7BB 109.5 . . ?
O1B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8B 116.4 . . ?
C9B C8B C4B 127.1(10) . . ?
C9B C8B H8B 116.4 . . ?
C8B C9B H9B 118.3 . . ?
C8B C9B C10B 123.4(12) . . ?
C10B C9B H9B 118.3 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C7 N1 H1A 120.0 . . ?
C7 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C7 N2 H2C 120.0 . . ?
C7 N2 H2D 120.0 . . ?
H2C N2 H2D 120.0 . . ?
C7 N3 H3C 120.0 . . ?
C7 N3 H3D 120.0 . . ?
H3C N3 H3D 120.0 . . ?
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 1.465(3) . ?
S1 O2 1.455(3) . ?
S1 O3 1.470(3) . ?
S1 C1 1.763(4) . ?
O1A C1A 1.374(5) . ?
O1A C7A 1.411(6) . ?
O1B C1B 1.401(10) . ?
O1B C7B 1.451(11) . ?
C1 C2 1.379(6) . ?
C1 C6 1.374(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(6) . ?
C4 C4 1.482(7) 3_556 ?
C4 C5 1.392(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(6) . ?
C6 H6 0.9300 . ?
C7 N1 1.330(5) . ?
C7 N2 1.329(5) . ?
C7 N3 1.324(5) . ?
C1A C2A 1.387(6) . ?
C1A C6A 1.390(6) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.370(7) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.397(6) . ?
C4A C5A 1.380(6) . ?
C4A C8A 1.472(6) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.402(6) . ?
C6A H6A 0.9300 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.303(7) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.497(6) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C1B C2B 1.383(11) . ?
C1B C6B 1.391(10) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.393(10) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.391(10) . ?
C4B C5B 1.379(10) . ?
C4B C8B 1.495(11) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.391(10) . ?
C6B H6B 0.9300 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C8B H8B 0.9300 . ?
C8B C9B 1.303(12) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.516(13) . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2C 0.8600 . ?
N2 H2D 0.8600 . ?
N3 H3C 0.8600 . ?
N3 H3D 0.8600 . ?
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 C1 C2 C3 176.3(4) . . . . ?
S1 C1 C6 C5 -176.3(4) . . . . ?
O1 S1 C1 C2 154.9(4) . . . . ?
O1 S1 C1 C6 -29.5(4) . . . . ?
O2 S1 C1 C2 33.5(4) . . . . ?
O2 S1 C1 C6 -150.9(3) . . . . ?
O3 S1 C1 C2 -86.2(4) . . . . ?
O3 S1 C1 C6 89.4(4) . . . . ?
O1A C1A C2A C3A -180.0(4) . . . . ?
O1A C1A C6A C5A -179.9(4) . . . . ?
O1B C1B C2B C3B -179.4(8) . . . . ?
O1B C1B C6B C5B -179.3(9) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
C2 C3 C4 C4 179.1(5) . . . 3_556 ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C4 C5 C6 -179.1(5) 3_556 . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C6 C1 C2 C3 0.7(8) . . . . ?
C1A C2A C3A C4A -0.4(7) . . . . ?
C2A C1A C6A C5A -0.7(6) . . . . ?
C2A C3A C4A C5A 0.0(7) . . . . ?
C2A C3A C4A C8A 179.8(4) . . . . ?
C3A C4A C5A C6A 0.1(6) . . . . ?
C3A C4A C8A C9A -176.7(5) . . . . ?
C4A C5A C6A C1A 0.3(6) . . . . ?
C4A C8A C9A C10A -179.5(5) . . . . ?
C5A C4A C8A C9A 3.1(7) . . . . ?
C6A C1A C2A C3A 0.8(7) . . . . ?
C7A O1A C1A C2A -179.1(4) . . . . ?
C7A O1A C1A C6A 0.0(7) . . . . ?
C8A C4A C5A C6A -179.7(4) . . . . ?
C1B C2B C3B C4B -2.1(15) . . . . ?
C2B C1B C6B C5B -0.1(14) . . . . ?
C2B C3B C4B C5B 1.7(16) . . . . ?
C2B C3B C4B C8B -179.4(10) . . . . ?
C3B C4B C5B C6B -0.4(17) . . . . ?
C3B C4B C8B C9B 1.6(19) . . . . ?
C4B C5B C6B C1B -0.4(15) . . . . ?
C4B C8B C9B C10B 179.5(12) . . . . ?
C5B C4B C8B C9B -179.5(11) . . . . ?
C6B C1B C2B C3B 1.3(14) . . . . ?
C7B O1B C1B C2B -177.1(11) . . . . ?
C7B O1B C1B C6B 2.1(16) . . . . ?
C8B C4B C5B C6B -179.4(9) . . . . ?
