#------------------------------------------------------------------------------
#$Date: 2017-09-18 14:50:22 +0300 (Mon, 18 Sep 2017) $
#$Revision: 200980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/72/1547215.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_1547215
loop_
_publ_author_name
'Samet Solak'
'Cemal Aydemir'
'Mehmet Karakus'
'Peter Lonnecke'
_publ_section_title
;
 Novel Gold(I) and Silver(I) Complexes of Phosphorus-1,1,-dithiolates and
 Molecular Structure of [O,O'-(Bornyl)2PS2]H3NC(CH3)3
;
_journal_name_full               'Chemistry Central Journal'
_journal_page_first              89
_journal_paper_doi               10.1186/1752-153X-7-89
_journal_volume                  7
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C24 H46 N O2 P S2'
_chemical_formula_weight         475.71
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.29440(10)
_cell_length_b                   13.6664(2)
_cell_length_c                   19.4983(2)
_cell_measurement_reflns_used    28353
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.3143
_cell_measurement_theta_min      2.975
_cell_volume                     2743.16(6)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
        (compiled Jan 29 2010,16:49:25)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
        (compiled Jan 29 2010,16:49:25)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
        (compiled Jan 29 2010,16:49:25)
;
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0557502
_diffrn_orient_matrix_UB_12      0.0201267
_diffrn_orient_matrix_UB_13      -0.0160597
_diffrn_orient_matrix_UB_21      -0.0127954
_diffrn_orient_matrix_UB_22      -0.0457825
_diffrn_orient_matrix_UB_23      -0.0157914
_diffrn_orient_matrix_UB_31      -0.0383868
_diffrn_orient_matrix_UB_32      -0.0139825
_diffrn_orient_matrix_UB_33      0.0285515
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56268
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.98374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.58 (release 29-01-2010 CrysAlis171 .NET)
        (compiled Jan 29 2010,16:49:25)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0649P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                7367
_reflns_number_total             8360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            13065_2013_613_MOESM2_ESM.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1547215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
S1 S 1.46876(4) 0.15133(3) 0.66592(2) 0.02275(8) Uani 1 1 d . . .
S2 S 1.37910(4) 0.19814(3) 0.50253(2) 0.02657(9) Uani 1 1 d . . .
P1 P 1.36184(4) 0.11564(3) 0.585586(19) 0.01680(8) Uani 1 1 d . . .
O1 O 1.21028(10) 0.11339(8) 0.60160(5) 0.0183(2) Uani 1 1 d . . .
O2 O 1.38410(10) 0.00237(8) 0.56623(5) 0.0181(2) Uani 1 1 d . . .
N1 N 1.09851(16) 0.17346(11) 0.42535(8) 0.0267(3) Uani 1 1 d . . .
C1 C 1.15409(14) 0.08565(10) 0.66697(7) 0.0171(3) Uani 1 1 d . . .
C2 C 1.03512(16) 0.02015(11) 0.65550(8) 0.0207(3) Uani 1 1 d . . .
C3 C 0.93962(17) 0.07588(14) 0.60823(9) 0.0271(3) Uani 1 1 d . . .
C4 C 0.87848(18) 0.15435(15) 0.65553(9) 0.0301(3) Uani 1 1 d . . .
C5 C 0.95882(17) 0.14427(13) 0.72161(8) 0.0255(3) Uani 1 1 d . . .
C6 C 1.10174(16) 0.17508(11) 0.70946(8) 0.0215(3) Uani 1 1 d . . .
C7 C 0.96940(18) 0.03218(12) 0.72597(8) 0.0243(3) Uani 1 1 d . . .
C8 C 1.06789(18) -0.08268(13) 0.63314(10) 0.0285(3) Uani 1 1 d . . .
C9 C 1.1169(2) 0.27291(12) 0.67204(11) 0.0297(4) Uani 1 1 d . . .
C10 C 1.1722(2) 0.18175(16) 0.77843(9) 0.0315(4) Uani 1 1 d . . .
C11 C 1.51337(15) -0.03863(12) 0.56007(8) 0.0202(3) Uani 1 1 d . . .
H11 H 1.5789 0.0147 0.5661 0.024 Uiso 1 1 calc R . .
C12 C 1.5346(2) -0.08809(16) 0.49013(9) 0.0368(4) Uani 1 1 d . . .
C13 C 1.4264(2) -0.16961(17) 0.48246(12) 0.0475(6) Uani 1 1 d . . .
H13A H 1.3404 -0.1443 0.4967 0.057 Uiso 1 1 calc R . .
H13B H 1.4208 -0.1929 0.4345 0.057 Uiso 1 1 calc R . .
C14 C 1.4715(2) -0.25150(15) 0.53009(13) 0.0466(6) Uani 1 1 d . . .
H14A H 1.4985 -0.3099 0.5037 0.056 Uiso 1 1 calc R . .
H14B H 1.402 -0.2703 0.5626 0.056 Uiso 1 1 calc R . .
C15 C 1.5888(2) -0.20503(15) 0.56833(10) 0.0366(4) Uani 1 1 d . . .
H15 H 1.647 -0.2529 0.592 0.044 Uiso 1 1 calc R . .
C16 C 1.54027(16) -0.12105(13) 0.61361(9) 0.0254(3) Uani 1 1 d . . .
C17 C 1.6502(2) -0.15205(19) 0.50815(11) 0.0479(6) Uani 1 1 d . . .
H17A H 1.6738 -0.1972 0.4704 0.058 Uiso 1 1 calc R . .
H17B H 1.727 -0.1131 0.5219 0.058 Uiso 1 1 calc R . .
C18 C 1.5440(3) -0.0216(2) 0.43008(11) 0.0618(8) Uani 1 1 d . . .
H18A H 1.6168 0.0237 0.4366 0.093 Uiso 1 1 calc R . .
H18B H 1.4631 0.0157 0.4256 0.093 Uiso 1 1 calc R . .
H18C H 1.5583 -0.0602 0.3884 0.093 Uiso 1 1 calc R . .
C19 C 1.4251(2) -0.14458(16) 0.65904(11) 0.0404(5) Uani 1 1 d . . .
H19A H 1.3497 -0.1602 0.6304 0.061 Uiso 1 1 calc R . .
H19B H 1.405 -0.0879 0.6879 0.061 Uiso 1 1 calc R . .
H19C H 1.446 -0.2008 0.6882 0.061 Uiso 1 1 calc R . .
C20 C 1.6521(2) -0.08818(16) 0.66249(11) 0.0398(4) Uani 1 1 d . . .
H20A H 1.6296 -0.0252 0.6834 0.06 Uiso 1 1 calc R . .
H20B H 1.7327 -0.0813 0.6362 0.06 Uiso 1 1 calc R . .
H20C H 1.6641 -0.1374 0.6985 0.06 Uiso 1 1 calc R . .
C21 C 1.09744(18) 0.07978(12) 0.38519(9) 0.0269(3) Uani 1 1 d . . .
C22 C 1.1258(3) -0.00293(14) 0.43498(10) 0.0389(4) Uani 1 1 d . . .
C23 C 0.9639(3) 0.06960(18) 0.35224(14) 0.0441(5) Uani 1 1 d . . .
C24 C 1.2046(2) 0.09020(17) 0.33141(11) 0.0392(4) Uani 1 1 d . . .
H1N H 1.176(2) 0.1823(14) 0.4477(10) 0.019(4) Uiso 1 1 d . . .
H2N H 1.026(3) 0.173(2) 0.4553(13) 0.051(7) Uiso 1 1 d . . .
H3N H 1.085(2) 0.2285(19) 0.3969(12) 0.042(7) Uiso 1 1 d . . .
H1 H 1.2098(19) 0.0496(14) 0.6902(9) 0.015(4) Uiso 1 1 d . . .
H3A H 0.971(2) 0.1013(17) 0.5719(12) 0.033(6) Uiso 1 1 d . . .
H3B H 0.873(2) 0.0308(15) 0.5917(10) 0.027(5) Uiso 1 1 d . . .
H4A H 0.885(2) 0.2149(18) 0.6339(12) 0.039(6) Uiso 1 1 d . . .
H4B H 0.790(2) 0.1425(17) 0.6669(11) 0.033(5) Uiso 1 1 d . . .
H5 H 0.919(2) 0.1750(17) 0.7644(11) 0.035(6) Uiso 1 1 d . . .
H7A H 0.884(2) -0.0050(16) 0.7288(11) 0.027(5) Uiso 1 1 d . . .
H7B H 1.027(2) 0.0113(17) 0.7618(12) 0.035(6) Uiso 1 1 d . . .
H8A H 0.995(2) -0.1198(17) 0.6254(11) 0.028(5) Uiso 1 1 d . . .
H8B H 1.118(2) -0.0853(16) 0.5884(11) 0.035(6) Uiso 1 1 d . . .
H8C H 1.125(2) -0.1162(16) 0.6674(11) 0.029(5) Uiso 1 1 d . . .
H9A H 1.069(2) 0.3217(19) 0.6900(11) 0.038(6) Uiso 1 1 d . . .
H9B H 1.0930(18) 0.2698(15) 0.6305(11) 0.018(5) Uiso 1 1 d . . .
H9C H 1.202(3) 0.2939(19) 0.6664(13) 0.044(6) Uiso 1 1 d . . .
H10A H 1.253(3) 0.1945(18) 0.7738(12) 0.037(6) Uiso 1 1 d . . .
H10B H 1.162(2) 0.1259(19) 0.8037(12) 0.036(6) Uiso 1 1 d . . .
H10C H 1.134(2) 0.2357(18) 0.8004(11) 0.034(6) Uiso 1 1 d . . .
H22A H 1.047(2) -0.0085(17) 0.4707(12) 0.029(5) Uiso 1 1 d . . .
H22B H 1.226(3) 0.005(2) 0.4627(14) 0.052(7) Uiso 1 1 d . . .
H22C H 1.131(2) -0.0601(18) 0.4085(12) 0.038(6) Uiso 1 1 d . . .
H23A H 0.961(3) 0.009(2) 0.3267(14) 0.048(7) Uiso 1 1 d . . .
H23B H 0.953(2) 0.125(2) 0.3292(12) 0.039(6) Uiso 1 1 d . . .
H23C H 0.901(3) 0.0639(18) 0.3871(13) 0.040(6) Uiso 1 1 d . . .
H24A H 1.193(2) 0.1478(19) 0.2988(12) 0.041(6) Uiso 1 1 d . . .
H24B H 1.206(3) 0.030(2) 0.3053(14) 0.055(8) Uiso 1 1 d . . .
H24C H 1.281(3) 0.0921(19) 0.3558(13) 0.046(7) 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
S S 0.1246 0.1234 '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'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
O1 P1 O2 99.61(6) . .
O1 P1 S1 113.30(4) . .
O2 P1 S1 110.12(4) . .
O1 P1 S2 105.02(4) . .
O2 P1 S2 110.05(4) . .
S1 P1 S2 117.23(2) . .
C1 O1 P1 124.65(9) . .
C11 O2 P1 121.47(9) . .
C21 N1 H1N 111.6(12) . .
C21 N1 H2N 107.7(16) . .
H1N N1 H2N 113.1(19) . .
C21 N1 H3N 111.9(15) . .
H1N N1 H3N 107.6(19) . .
H2N N1 H3N 105(2) . .
O1 C1 C2 110.06(11) . .
O1 C1 C6 113.38(12) . .
C2 C1 C6 104.89(12) . .
O1 C1 H1 109.8(12) . .
C2 C1 H1 105.5(13) . .
C6 C1 H1 112.7(12) . .
C8 C2 C1 114.03(14) . .
C8 C2 C7 117.07(13) . .
C1 C2 C7 99.11(12) . .
C8 C2 C3 115.34(14) . .
C1 C2 C3 107.87(13) . .
C7 C2 C3 101.52(13) . .
C2 C3 C4 104.15(13) . .
C2 C3 H3A 116.9(16) . .
C4 C3 H3A 111.5(15) . .
C2 C3 H3B 109.4(12) . .
C4 C3 H3B 110.3(12) . .
H3A C3 H3B 104.6(19) . .
C5 C4 C3 102.62(14) . .
C5 C4 H4A 115.0(15) . .
C3 C4 H4A 108.5(14) . .
C5 C4 H4B 107.8(13) . .
C3 C4 H4B 114.2(14) . .
H4A C4 H4B 109(2) . .
C4 C5 C7 100.01(14) . .
C4 C5 C6 111.02(13) . .
C7 C5 C6 102.23(13) . .
C4 C5 H5 115.7(13) . .
C7 C5 H5 113.2(13) . .
C6 C5 H5 113.2(13) . .
C10 C6 C9 108.57(15) . .
C10 C6 C5 109.41(14) . .
C9 C6 C5 114.01(14) . .
C10 C6 C1 110.29(14) . .
C9 C6 C1 113.14(13) . .
C5 C6 C1 101.24(12) . .
C5 C7 C2 95.05(12) . .
C5 C7 H7A 116.1(12) . .
C2 C7 H7A 112.0(12) . .
C5 C7 H7B 112.3(14) . .
C2 C7 H7B 110.0(14) . .
H7A C7 H7B 110.4(19) . .
C2 C8 H8A 112.1(14) . .
C2 C8 H8B 113.2(13) . .
H8A C8 H8B 104.8(18) . .
C2 C8 H8C 111.4(12) . .
H8A C8 H8C 109.8(18) . .
H8B C8 H8C 105.1(17) . .
C6 C9 H9A 114.0(15) . .
C6 C9 H9B 112.5(14) . .
H9A C9 H9B 105(2) . .
C6 C9 H9C 115.0(16) . .
H9A C9 H9C 109(2) . .
H9B C9 H9C 100(2) . .
C6 C10 H10A 112.4(16) . .
C6 C10 H10B 111.8(14) . .
H10A C10 H10B 110(2) . .
C6 C10 H10C 104.6(14) . .
H10A C10 H10C 107(2) . .
H10B C10 H10C 111.2(19) . .
O2 C11 C12 111.97(13) . .
O2 C11 C16 112.75(12) . .
C12 C11 C16 104.53(13) . .
O2 C11 H11 109.2 . .
C12 C11 H11 109.2 . .
C16 C11 H11 109.2 . .
C18 C12 C17 118.95(19) . .
C18 C12 C11 116.06(18) . .
C17 C12 C11 99.17(14) . .
C18 C12 C13 113.7(2) . .
C17 C12 C13 99.67(19) . .
C11 C12 C13 107.05(16) . .
C14 C13 C12 104.18(17) . .
C14 C13 H13A 110.9 . .
C12 C13 H13A 110.9 . .
C14 C13 H13B 110.9 . .
C12 C13 H13B 110.9 . .
H13A C13 H13B 108.9 . .
C13 C14 C15 103.19(18) . .
C13 C14 H14A 111.1 . .
C15 C14 H14A 111.1 . .
C13 C14 H14B 111.1 . .
C15 C14 H14B 111.1 . .
H14A C14 H14B 109.1 . .
C17 C15 C16 102.95(16) . .
C17 C15 C14 98.48(18) . .
C16 C15 C14 109.21(16) . .
C17 C15 H15 114.8 . .
C16 C15 H15 114.8 . .
C14 C15 H15 114.8 . .
C19 C16 C15 115.68(17) . .
C19 C16 C20 106.35(17) . .
C15 C16 C20 109.09(15) . .
C19 C16 C11 113.92(14) . .
C15 C16 C11 102.30(14) . .
C20 C16 C11 109.38(15) . .
C15 C17 C12 97.34(16) . .
C15 C17 H17A 112.3 . .
C12 C17 H17A 112.3 . .
C15 C17 H17B 112.3 . .
C12 C17 H17B 112.3 . .
H17A C17 H17B 109.9 . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C21 C22 107.47(14) . .
N1 C21 C23 107.73(15) . .
C22 C21 C23 112.01(18) . .
N1 C21 C24 105.86(15) . .
C22 C21 C24 111.69(16) . .
C23 C21 C24 111.72(17) . .
C21 C22 H22A 108.9(12) . .
C21 C22 H22B 113.1(14) . .
H22A C22 H22B 111.8(17) . .
C21 C22 H22C 106.2(14) . .
H22A C22 H22C 110.2(18) . .
H22B C22 H22C 106(2) . .
C21 C23 H23A 109.2(16) . .
C21 C23 H23B 104.2(16) . .
H23A C23 H23B 118(2) . .
C21 C23 H23C 108.9(15) . .
H23A C23 H23C 106(2) . .
H23B C23 H23C 110(2) . .
C21 C24 H24A 114.4(13) . .
C21 C24 H24B 107.2(17) . .
H24A C24 H24B 109(2) . .
C21 C24 H24C 105.3(16) . .
H24A C24 H24C 114(2) . .
H24B C24 H24C 106(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 P1 1.9756(5) .
S2 P1 1.9813(5) .
P1 O1 1.5914(11) .
P1 O2 1.6096(11) .
O1 C1 1.4503(17) .
O2 C11 1.4489(18) .
N1 C21 1.501(2) .
N1 H1N 0.91(2) .
N1 H2N 0.95(3) .
N1 H3N 0.95(3) .
C1 C2 1.533(2) .
C1 C6 1.572(2) .
C1 H1 0.882(19) .
C2 C8 1.510(2) .
C2 C7 1.540(2) .
C2 C3 1.548(2) .
C3 C4 1.548(3) .
C3 H3A 0.85(2) .
C3 H3B 0.98(2) .
C4 C5 1.537(2) .
C4 H4A 0.93(2) .
C4 H4B 0.95(2) .
C5 C7 1.538(2) .
C5 C6 1.549(2) .
C5 H5 1.02(2) .
C6 C10 1.531(2) .
C6 C9 1.531(2) .
C7 H7A 1.02(2) .
C7 H7B 0.96(2) .
C8 H8A 0.92(2) .
C8 H8B 1.01(2) .
C8 H8C 1.00(2) .
C9 H9A 0.90(3) .
C9 H9B 0.85(2) .
C9 H9C 0.93(3) .
C10 H10A 0.86(3) .
C10 H10B 0.91(3) .
C10 H10C 0.94(2) .
C11 C12 1.538(2) .
C11 C16 1.561(2) .
C11 H11 1 .
C12 C18 1.486(3) .
C12 C17 1.517(3) .
C12 C13 1.582(3) .
C13 C14 1.526(3) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 C15 1.555(3) .
C14 H14A 0.99 .
C14 H14B 0.99 .
C15 C17 1.517(3) .
C15 C16 1.532(3) .
C15 H15 1 .
C16 C19 1.515(3) .
C16 C20 1.560(3) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 C22 1.518(2) .
C21 C23 1.524(3) .
C21 C24 1.528(3) .
C22 H22A 1.07(2) .
C22 H22B 1.17(3) .
C22 H22C 0.94(2) .
C23 H23A 0.96(3) .
C23 H23B 0.89(3) .
C23 H23C 0.94(3) .
C24 H24A 1.02(3) .
C24 H24B 0.97(3) .
C24 H24C 0.92(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H3N S1 0.95(3) 2.37(3) 3.2687(15) 158(2) 4_456
N1 H1N S2 0.91(2) 2.36(2) 3.2744(16) 177.1(17) .
N1 H2N S2 0.95(3) 2.47(3) 3.1872(15) 133(2) 4_456
