#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/59/2215938.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215938
loop_
_publ_author_name
'Jia-Jun Han'
'Ning Li'
_publ_section_title
;(2-Amino-3,5-dimethylbenzenesulfonato-κN)bis(triphenylphosphine-κP)silver(I)
 acetonitrile solvate
;
_journal_coeditor_code           HB2567
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2650
_journal_page_last               m2650
_journal_paper_doi               10.1107/S1600536807048076
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C8 H10 N O3 S) (C18 H15 P)2], C2 H3 N'
_chemical_formula_moiety         'C44 H40 Ag N O3 P2 S, C2 H3 N'
_chemical_formula_sum            'C46 H43 Ag N2 O3 P2 S'
_chemical_formula_weight         873.69
_chemical_name_systematic
;(2-Amino-3,5-dimethylbenzenesulfonato-\kN)bis(triphenylphosphine-\kP)silver(I)
acetonitrile
 solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.782(3)
_cell_length_b                   12.252(3)
_cell_length_c                   25.243(5)
_cell_measurement_reflns_used    28308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     4250.3(16)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39847
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9612
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0487P)²+4.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                7595
_reflns_number_total             9612
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2567.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4250.5(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215938
_cod_database_fobs_code          2215938
loop_
_symmetry_equiv_pos_as_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ag Ag1 0.817193(13) 1.130397(16) 0.175155(7) 0.03824(7) Uani d . 1
C C1 0.68522(18) 0.9235(2) 0.09214(9) 0.0382(5) Uani d . 1
C C2 0.76198(19) 0.8582(2) 0.11134(10) 0.0450(6) Uani d . 1
H H2 0.8141 0.8892 0.1315 0.054 Uiso calc R 1
C C3 0.7623(2) 0.7471(2) 0.10091(12) 0.0554(7) Uani d . 1
H H3 0.8141 0.7040 0.1141 0.067 Uiso calc R 1
C C4 0.6855(3) 0.7010(2) 0.07095(12) 0.0610(8) Uani d . 1
H H4 0.6863 0.6268 0.0634 0.073 Uiso calc R 1
C C5 0.6076(3) 0.7635(2) 0.05212(11) 0.0599(8) Uani d . 1
H H5 0.5557 0.7315 0.0322 0.072 Uiso calc R 1
C C6 0.6066(2) 0.8745(2) 0.06290(11) 0.0510(7) Uani d . 1
H H6 0.5534 0.9165 0.0506 0.061 Uiso calc R 1
C C7 0.56283(17) 1.0923(2) 0.12487(9) 0.0362(5) Uani d . 1
C C8 0.5409(2) 1.0592(2) 0.17539(10) 0.0462(6) Uani d . 1
H H8 0.5895 1.0306 0.1990 0.055 Uiso calc R 1
C C9 0.4474(2) 1.0688(3) 0.19044(12) 0.0604(8) Uani d . 1
H H9 0.4328 1.0458 0.2240 0.073 Uiso calc R 1
C C10 0.3754(2) 1.1122(3) 0.15611(14) 0.0712(10) Uani d . 1
H H10 0.3125 1.1190 0.1667 0.085 Uiso calc R 1
C C11 0.3960(2) 1.1453(3) 0.10667(15) 0.0717(10) Uani d . 1
H H11 0.3470 1.1748 0.0836 0.086 Uiso calc R 1
C C12 0.4896(2) 1.1353(3) 0.09050(12) 0.0549(7) Uani d . 1
H H12 0.5031 1.1575 0.0566 0.066 Uiso calc R 1
C C13 0.69171(17) 1.1375(2) 0.04289(10) 0.0402(5) Uani d . 1
C C14 0.6807(2) 1.0852(3) -0.00577(11) 0.0581(7) Uani d . 1
H H14 0.6684 1.0105 -0.0072 0.070 Uiso calc R 1
C C15 0.6881(3) 1.1437(3) -0.05288(12) 0.0718(10) Uani d . 1
H H15 0.6802 1.1078 -0.0854 0.086 Uiso calc R 1
C C16 0.7066(2) 1.2523(3) -0.05154(13) 0.0679(9) Uani d . 1
H H16 0.7116 1.2906 -0.0830 0.082 Uiso calc R 1
C C17 0.7178(3) 1.3057(3) -0.00382(14) 0.0714(9) Uani d . 1
H H17 0.7296 1.3804 -0.0030 0.086 Uiso calc R 1
C C18 0.7116(2) 1.2486(2) 0.04340(12) 0.0547(7) Uani d . 1
H H18 0.7208 1.2852 0.0757 0.066 Uiso calc R 1
C C19 1.02417(18) 1.1280(2) 0.09599(10) 0.0417(5) Uani d . 1
C C20 0.9506(2) 1.1355(4) 0.05733(12) 0.0743(11) Uani d . 1
H H20 0.8870 1.1249 0.0662 0.089 Uiso calc R 1
C C21 0.9671(3) 1.1584(5) 0.00530(13) 0.1017(17) Uani d . 1
H H21 0.9150 1.1630 -0.0203 0.122 Uiso calc R 1
C C22 1.0593(2) 1.1744(4) -0.00861(12) 0.0747(10) Uani d . 1
H H22 1.0708 1.1911 -0.0435 0.090 Uiso calc R 1
C C23 1.1335(3) 1.1656(4) 0.02877(14) 0.0954(15) Uani d . 1
H H23 1.1970 1.1754 0.0195 0.115 Uiso calc R 1
C C24 1.1168(2) 1.1423(4) 0.08089(13) 0.0902(15) Uani d . 1
H H24 1.1693 1.1361 0.1061 0.108 Uiso calc R 1
C C25 1.01384(17) 0.9537(2) 0.17303(10) 0.0408(5) Uani d . 1
C C26 0.9726(2) 0.9045(3) 0.21528(12) 0.0575(7) Uani d . 1
H H26 0.9434 0.9473 0.2400 0.069 Uiso calc R 1
C C27 0.9744(2) 0.7918(3) 0.22113(15) 0.0693(9) Uani d . 1
H H27 0.9473 0.7598 0.2500 0.083 Uiso calc R 1
C C28 1.0161(2) 0.7276(3) 0.18456(14) 0.0668(9) Uani d . 1
H H28 1.0154 0.6520 0.1879 0.080 Uiso calc R 1
C C29 1.0590(3) 0.7757(3) 0.14282(13) 0.0670(9) Uani d . 1
H H29 1.0886 0.7325 0.1184 0.080 Uiso calc R 1
C C30 1.0580(2) 0.8881(2) 0.13729(11) 0.0538(7) Uani d . 1
H H30 1.0875 0.9200 0.1092 0.065 Uiso calc R 1
C C31 1.09295(18) 1.1680(2) 0.20333(10) 0.0444(6) Uani d . 1
C C32 1.1509(2) 1.1166(3) 0.24300(11) 0.0517(7) Uani d . 1
H H32 1.1424 1.0428 0.2498 0.062 Uiso calc R 1
C C33 1.2219(2) 1.1761(3) 0.27261(13) 0.0681(9) Uani d . 1
H H33 1.2598 1.1420 0.2999 0.082 Uiso calc R 1
C C34 1.2366(3) 1.2835(3) 0.26212(15) 0.0785(11) Uani d . 1
H H34 1.2856 1.3218 0.2815 0.094 Uiso calc R 1
C C35 1.1795(3) 1.3353(3) 0.22308(17) 0.0797(11) Uani d . 1
H H35 1.1890 1.4090 0.2162 0.096 Uiso calc R 1
C C36 1.1079(2) 1.2776(3) 0.19408(14) 0.0671(9) Uani d . 1
H H36 1.0690 1.3132 0.1678 0.081 Uiso calc R 1
C C37 0.83280(18) 1.00119(18) 0.32193(9) 0.0360(5) Uani d . 1
C C38 0.9007(2) 0.9489(2) 0.35648(11) 0.0507(7) Uani d . 1
H H38 0.8870 0.8794 0.3687 0.061 Uiso calc R 1
C C39 0.9880(2) 0.9975(3) 0.37310(13) 0.0625(8) Uani d . 1
C C40 1.0055(2) 1.1013(2) 0.35416(12) 0.0543(7) Uani d . 1
H H40 1.0642 1.1349 0.3649 0.065 Uiso calc R 1
C C41 0.93999(19) 1.1572(2) 0.32017(10) 0.0403(5) Uani d . 1
C C42 0.85182(17) 1.10647(18) 0.30314(8) 0.0333(5) Uani d . 1
C C43 1.0621(3) 0.9410(4) 0.4119(2) 0.120(2) Uani d . 1
H H43A 1.0287 0.9031 0.4384 0.180 Uiso calc R 1
H H43B 1.1049 0.9946 0.4288 0.180 Uiso calc R 1
H H43C 1.0994 0.8899 0.3930 0.180 Uiso calc R 1
C C44 0.9608(2) 1.2719(2) 0.30369(12) 0.0501(6) Uani d . 1
H H44A 0.9456 1.2795 0.2661 0.075 Uiso calc RD 1
H H44B 1.0283 1.2880 0.3121 0.075 Uiso calc R 1
H H44C 0.9216 1.3216 0.3223 0.075 Uiso calc R 1
C C45 1.0471(7) 1.4892(5) 0.0828(3) 0.134(2) Uani d . 1
C C46 0.9466(5) 1.4605(6) 0.0753(2) 0.152(3) Uani d . 1
H H46A 0.9111 1.5189 0.0575 0.227 Uiso calc R 1
H H46B 0.9215 1.4477 0.1092 0.227 Uiso calc R 1
H H46C 0.9397 1.3954 0.0541 0.227 Uiso calc R 1
N N1 0.78530(16) 1.15978(16) 0.26594(8) 0.0348(4) Uani d D 1
N N2 1.1273(6) 1.5132(6) 0.0876(4) 0.204(3) Uani d . 1
O O1 0.73360(15) 0.90495(15) 0.24511(7) 0.0498(4) Uani d . 1
O O2 0.71669(16) 0.83858(15) 0.33439(8) 0.0563(5) Uani d . 1
O O3 0.64498(14) 1.01177(15) 0.30577(8) 0.0535(5) Uani d . 1
S S1 0.72303(5) 0.93324(5) 0.30021(2) 0.03896(14) Uani d . 1
P P1 0.99383(4) 1.10000(6) 0.16382(2) 0.03733(14) Uani d . 1
P P2 0.68730(4) 1.06931(5) 0.10741(2) 0.03495(13) Uani d . 1
H H1B 0.7286(14) 1.142(2) 0.2687(11) 0.044(8) Uiso d D 1
H H1A 0.8049(13) 1.2294(15) 0.2671(11) 0.053(8) Uiso d D 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_publ_flag
N1 Ag1 P2 121.82(6) y
N1 Ag1 P1 112.50(6) y
P2 Ag1 P1 122.09(3) y
C2 C1 C6 118.5(2) ?
C2 C1 P2 119.46(19) ?
C6 C1 P2 122.0(2) ?
C1 C2 C3 120.9(3) ?
C1 C2 H2 119.5 ?
C3 C2 H2 119.5 ?
C4 C3 C2 119.6(3) ?
C4 C3 H3 120.2 ?
C2 C3 H3 120.2 ?
C3 C4 C5 120.7(3) ?
C3 C4 H4 119.7 ?
C5 C4 H4 119.7 ?
C4 C5 C6 119.9(3) ?
C4 C5 H5 120.1 ?
C6 C5 H5 120.1 ?
C5 C6 C1 120.3(3) ?
C5 C6 H6 119.8 ?
C1 C6 H6 119.8 ?
C12 C7 C8 119.1(2) ?
C12 C7 P2 124.2(2) ?
C8 C7 P2 116.68(19) ?
C9 C8 C7 120.0(3) ?
C9 C8 H8 120.0 ?
C7 C8 H8 120.0 ?
C8 C9 C10 120.4(3) ?
C8 C9 H9 119.8 ?
C10 C9 H9 119.8 ?
C11 C10 C9 120.2(3) ?
C11 C10 H10 119.9 ?
C9 C10 H10 119.9 ?
C10 C11 C12 120.4(3) ?
C10 C11 H11 119.8 ?
C12 C11 H11 119.8 ?
C7 C12 C11 119.9(3) ?
C7 C12 H12 120.0 ?
C11 C12 H12 120.0 ?
C14 C13 C18 118.1(3) ?
C14 C13 P2 124.6(2) ?
C18 C13 P2 117.3(2) ?
C13 C14 C15 120.4(3) ?
C13 C14 H14 119.8 ?
C15 C14 H14 119.8 ?
C16 C15 C14 120.5(3) ?
C16 C15 H15 119.7 ?
C14 C15 H15 119.7 ?
C15 C16 C17 120.0(3) ?
C15 C16 H16 120.0 ?
C17 C16 H16 120.0 ?
C16 C17 C18 120.3(3) ?
C16 C17 H17 119.9 ?
C18 C17 H17 119.9 ?
C13 C18 C17 120.7(3) ?
C13 C18 H18 119.7 ?
C17 C18 H18 119.7 ?
C20 C19 C24 116.9(3) ?
C20 C19 P1 118.4(2) ?
C24 C19 P1 124.7(2) ?
C19 C20 C21 122.1(3) ?
C19 C20 H20 118.9 ?
C21 C20 H20 118.9 ?
C22 C21 C20 120.0(3) ?
C22 C21 H21 120.0 ?
C20 C21 H21 120.0 ?
C23 C22 C21 119.0(3) ?
C23 C22 H22 120.5 ?
C21 C22 H22 120.5 ?
C22 C23 C24 120.9(3) ?
C22 C23 H23 119.6 ?
C24 C23 H23 119.6 ?
C19 C24 C23 121.1(3) ?
C19 C24 H24 119.5 ?
C23 C24 H24 119.5 ?
C26 C25 C30 118.4(3) ?
C26 C25 P1 117.3(2) ?
C30 C25 P1 123.9(2) ?
C25 C26 C27 120.7(3) ?
C25 C26 H26 119.7 ?
C27 C26 H26 119.7 ?
C28 C27 C26 120.3(3) ?
C28 C27 H27 119.9 ?
C26 C27 H27 119.9 ?
C27 C28 C29 119.6(3) ?
C27 C28 H28 120.2 ?
C29 C28 H28 120.2 ?
C28 C29 C30 120.1(3) ?
C28 C29 H29 120.0 ?
C30 C29 H29 120.0 ?
C25 C30 C29 120.9(3) ?
C25 C30 H30 119.6 ?
C29 C30 H30 119.6 ?
C32 C31 C36 118.6(3) ?
C32 C31 P1 123.6(2) ?
C36 C31 P1 117.8(2) ?
C31 C32 C33 119.6(3) ?
C31 C32 H32 120.2 ?
C33 C32 H32 120.2 ?
C34 C33 C32 120.7(3) ?
C34 C33 H33 119.6 ?
C32 C33 H33 119.6 ?
C33 C34 C35 120.2(3) ?
C33 C34 H34 119.9 ?
C35 C34 H34 119.9 ?
C36 C35 C34 119.6(4) ?
C36 C35 H35 120.2 ?
C34 C35 H35 120.2 ?
C35 C36 C31 121.3(3) ?
C35 C36 H36 119.4 ?
C31 C36 H36 119.4 ?
C38 C37 C42 120.1(2) ?
C38 C37 S1 119.73(19) ?
C42 C37 S1 120.12(18) ?
C39 C38 C37 121.6(2) ?
C39 C38 H38 119.2 ?
C37 C38 H38 119.2 ?
C38 C39 C40 117.5(3) ?
C38 C39 C43 121.7(3) ?
C40 C39 C43 120.8(3) ?
C41 C40 C39 123.2(3) ?
C41 C40 H40 118.4 ?
C39 C40 H40 118.4 ?
C40 C41 C42 118.8(2) ?
C40 C41 C44 120.6(2) ?
C42 C41 C44 120.6(2) ?
C37 C42 C41 118.8(2) ?
C37 C42 N1 121.2(2) ?
C41 C42 N1 120.0(2) ?
C39 C43 H43A 109.5 ?
C39 C43 H43B 109.5 ?
H43A C43 H43B 109.5 ?
C39 C43 H43C 109.5 ?
H43A C43 H43C 109.5 ?
H43B C43 H43C 109.5 ?
C41 C44 H44A 109.5 ?
C41 C44 H44B 109.5 ?
H44A C44 H44B 109.5 ?
C41 C44 H44C 109.5 ?
H44A C44 H44C 109.5 ?
H44B C44 H44C 109.5 ?
N2 C45 C46 178.5(10) ?
C45 C46 H46A 109.5 ?
C45 C46 H46B 109.5 ?
H46A C46 H46B 109.5 ?
C45 C46 H46C 109.5 ?
H46A C46 H46C 109.5 ?
H46B C46 H46C 109.5 ?
C42 N1 Ag1 114.06(14) ?
C42 N1 H1B 113(2) ?
Ag1 N1 H1B 107(2) ?
C42 N1 H1A 103.8(16) ?
Ag1 N1 H1A 95.6(18) ?
H1B N1 H1A 123(2) ?
O1 S1 O2 113.17(12) ?
O1 S1 O3 112.21(12) ?
O2 S1 O3 113.08(13) ?
O1 S1 C37 105.25(11) ?
O2 S1 C37 106.19(12) ?
O3 S1 C37 106.16(11) ?
C19 P1 C25 105.11(12) ?
C19 P1 C31 102.19(12) ?
C25 P1 C31 106.17(12) ?
C19 P1 Ag1 111.92(9) ?
C25 P1 Ag1 105.71(8) ?
C31 P1 Ag1 124.26(9) ?
C7 P2 C1 101.65(11) ?
C7 P2 C13 103.80(11) ?
C1 P2 C13 105.01(11) ?
C7 P2 Ag1 115.28(8) ?
C1 P2 Ag1 115.90(8) ?
C13 P2 Ag1 113.67(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 2.393(2) y
Ag1 P2 2.4955(9) y
Ag1 P1 2.5005(8) y
C1 C2 1.385(4) ?
C1 C6 1.399(4) ?
C1 P2 1.828(3) ?
C2 C3 1.386(4) ?
C2 H2 0.9300 ?
C3 C4 1.374(5) ?
C3 H3 0.9300 ?
C4 C5 1.374(5) ?
C4 H4 0.9300 ?
C5 C6 1.386(4) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C7 C12 1.384(4) ?
C7 C8 1.393(3) ?
C7 P2 1.825(2) ?
C8 C9 1.376(4) ?
C8 H8 0.9300 ?
C9 C10 1.374(5) ?
C9 H9 0.9300 ?
C10 C11 1.362(5) ?
C10 H10 0.9300 ?
C11 C12 1.388(4) ?
C11 H11 0.9300 ?
C12 H12 0.9300 ?
C13 C14 1.384(4) ?
C13 C18 1.388(4) ?
C13 P2 1.836(3) ?
C14 C15 1.399(4) ?
C14 H14 0.9300 ?
C15 C16 1.354(5) ?
C15 H15 0.9300 ?
C16 C17 1.369(5) ?
C16 H16 0.9300 ?
C17 C18 1.390(4) ?
C17 H17 0.9300 ?
C18 H18 0.9300 ?
C19 C20 1.356(4) ?
C19 C24 1.371(4) ?
C19 P1 1.825(3) ?
C20 C21 1.378(4) ?
C20 H20 0.9300 ?
C21 C22 1.358(5) ?
C21 H21 0.9300 ?
C22 C23 1.343(5) ?
C22 H22 0.9300 ?
C23 C24 1.382(5) ?
C23 H23 0.9300 ?
C24 H24 0.9300 ?
C25 C26 1.384(4) ?
C25 C30 1.383(4) ?
C25 P1 1.826(3) ?
C26 C27 1.388(5) ?
C26 H26 0.9300 ?
C27 C28 1.372(5) ?
C27 H27 0.9300 ?
C28 C29 1.379(5) ?
C28 H28 0.9300 ?
C29 C30 1.385(4) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C31 C32 1.384(4) ?
C31 C36 1.381(4) ?
C31 P1 1.830(3) ?
C32 C33 1.392(4) ?
C32 H32 0.9300 ?
C33 C34 1.361(5) ?
C33 H33 0.9300 ?
C34 C35 1.370(5) ?
C34 H34 0.9300 ?
C35 C36 1.378(4) ?
C35 H35 0.9300 ?
C36 H36 0.9300 ?
C37 C38 1.387(3) ?
C37 C42 1.406(3) ?
C37 S1 1.777(2) ?
C38 C39 1.379(4) ?
C38 H38 0.9300 ?
C39 C40 1.386(4) ?
C39 C43 1.528(4) ?
C40 C41 1.380(4) ?
C40 H40 0.9300 ?
C41 C42 1.403(3) ?
C41 C44 1.499(3) ?
C42 N1 1.421(3) ?
C43 H43A 0.9600 ?
C43 H43B 0.9600 ?
C43 H43C 0.9600 ?
C44 H44A 0.9600 ?
C44 H44B 0.9600 ?
C44 H44C 0.9600 ?
C45 N2 1.141(10) ?
C45 C46 1.428(9) ?
C46 H46A 0.9600 ?
C46 H46B 0.9600 ?
C46 H46C 0.9600 ?
N1 H1B 0.821(17) ?
N1 H1A 0.895(16) ?
O1 S1 1.4513(18) ?
O2 S1 1.4522(19) ?
O3 S1 1.458(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A O1 2_655 0.895(16) 2.23(2) 3.026(3) 147.8(18)
N1 H1B O3 . 0.821(17) 2.21(2) 2.887(3) 139(2)
