#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010271.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_7010271
loop_
_publ_author_name
'Sacht, Cheryl'
'Datt, Michael S.'
'Otto, Stefanus'
'Roodt, Andreas'
_publ_section_title
;
 Synthesis, characterisation and coordination chemistry of novel chiral
 N,N-dialkyl-N '-menthyloxycarbonylthioureas. Crystal and
 molecular structures of
 N,N-diethyl-N '-(−)-(3R)-menthyloxycarbonylthiourea and
 cis-(S,S)-[Pt(L)Cl(DMSO)] [where
 HL = N-(+)-(3R)-menthyloxycarbonyl-N'-morpholinothiourea
 or N-benzoyl-N',N'-diethylthiourea]
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4579
_journal_paper_doi               10.1039/b007589m
_journal_year                    2000
_chemical_formula_sum            'C16 H30 N2 O2 S'
_chemical_formula_weight         314.48
_chemical_name_systematic
; 
N,N-diethyl-N'-(-)-(1R)-menthyloxycarbonylthiourea 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   'Riding model or placed from Fourier map'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8890(10)
_cell_length_b                   13.2070(10)
_cell_length_c                   16.9110(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      12
_cell_volume                     1952.0(3)
_computing_cell_refinement       'Syntex P-1 software'
_computing_data_collection       'Syntex P-1 software'
_computing_data_reduction        'Profit (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  WORD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.688
_diffrn_measured_fraction_theta_max 0.688
_diffrn_measurement_device_type  'Syntex P-1'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2769
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²+0.3540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2731
_reflns_number_total             2769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007589m.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7010271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.43163(13) 0.70562(8) 0.55243(6) 0.0644(3) Uani 1 d . . .
O11 O 0.3582(3) 0.6448(3) 0.30047(17) 0.0686(8) Uani 1 d . . .
O12 O 0.1915(3) 0.7753(2) 0.28885(15) 0.0671(9) Uani 1 d . . .
N11 N 0.2593(4) 0.7038(3) 0.4072(2) 0.0512(9) Uani 1 d . . .
H1 H 0.238(4) 0.750(3) 0.420(2) 0.032(12) Uiso 1 d . . .
N12 N 0.3393(3) 0.5461(3) 0.45956(18) 0.0446(8) Uani 1 d . . .
C11 C 0.3426(4) 0.6459(3) 0.4695(2) 0.0464(10) Uani 1 d . . .
C12 C 0.2780(5) 0.7026(4) 0.3286(2) 0.0512(10) Uani 1 d . . .
C13 C 0.4354(4) 0.4809(3) 0.5181(3) 0.0582(11) Uani 1 d . . .
H13A H 0.5263 0.5180 0.5422 0.103(2) Uiso 1 calc R . .
H13B H 0.4677 0.4228 0.4903 0.103(2) Uiso 1 calc R . .
C14 C 0.3549(6) 0.4444(5) 0.5834(3) 0.0880(17) Uani 1 d . . .
H14A H 0.4155 0.3931 0.6144 0.103(2) Uiso 1 calc R . .
H14B H 0.2571 0.4166 0.5598 0.103(2) Uiso 1 calc R . .
H14C H 0.3404 0.5001 0.6177 0.103(2) Uiso 1 calc R . .
C15 C 0.2203(5) 0.4920(3) 0.4020(3) 0.0565(11) Uani 1 d . . .
H15A H 0.1537 0.5416 0.3710 0.103(2) Uiso 1 calc R . .
H15B H 0.1585 0.4521 0.4322 0.103(2) Uiso 1 calc R . .
C16 C 0.2836(6) 0.4229(5) 0.3446(3) 0.0784(14) Uani 1 d . . .
H16A H 0.2007 0.3940 0.3071 0.103(2) Uiso 1 calc R . .
H16B H 0.3421 0.3697 0.3744 0.103(2) Uiso 1 calc R . .
H16C H 0.3483 0.4611 0.3160 0.103(2) Uiso 1 calc R . .
C1A C 0.1846(5) 0.7808(4) 0.2019(2) 0.0646(13) Uani 1 d . . .
H1A H 0.2752 0.7482 0.1878 0.103(2) Uiso 1 calc R . .
C1B C 0.0447(6) 0.7276(4) 0.1614(3) 0.0787(14) Uani 1 d . . .
H1BA H -0.0434 0.7558 0.1800 0.103(2) Uiso 1 calc R . .
H1BB H 0.0520 0.6566 0.1763 0.103(2) Uiso 1 calc R . .
C1C C 0.0204(7) 0.7362(4) 0.0703(3) 0.0859(15) Uani 1 d . . .
H1C H 0.1091 0.7060 0.0523 0.103(2) Uiso 1 calc R . .
C1D C 0.0155(7) 0.8482(4) 0.0489(3) 0.0876(16) Uani 1 d . . .
H1DA H 0.0052 0.8555 -0.0089 0.103(2) Uiso 1 calc R . .
H1DB H -0.0734 0.8789 0.0650 0.103(2) Uiso 1 calc R . .
C1E C 0.1577(6) 0.9028(5) 0.0896(3) 0.0862(16) Uani 1 d . . .
H1EA H 0.1490 0.9739 0.0751 0.103(2) Uiso 1 calc R . .
H1EB H 0.2454 0.8755 0.0701 0.103(2) Uiso 1 calc R . .
C1F C 0.1850(5) 0.8932(4) 0.1816(2) 0.0703(13) Uani 1 d . . .
H1F H 0.0960 0.9233 0.1994 0.103(2) Uiso 1 calc R . .
C1G C 0.3258(7) 0.9499(6) 0.2251(3) 0.106(2) Uani 1 d . . .
H1G H 0.3382 0.9325 0.2822 0.103(2) Uiso 1 calc R . .
C1H C 0.4732(7) 0.9189(9) 0.1971(4) 0.168(4) Uani 1 d . . .
H1HA H 0.5588 0.9517 0.2301 0.103(2) Uiso 1 calc R . .
H1HB H 0.4679 0.9388 0.1421 0.103(2) Uiso 1 calc R . .
H1HC H 0.4856 0.8468 0.2017 0.103(2) Uiso 1 calc R . .
C1I C 0.3060(10) 1.0628(6) 0.2186(5) 0.165(4) Uani 1 d . . .
H1IA H 0.3148 1.0844 0.1655 0.103(2) Uiso 1 calc R . .
H1IB H 0.3836 1.0953 0.2572 0.103(2) Uiso 1 calc R . .
H1IC H 0.2069 1.0809 0.2291 0.103(2) Uiso 1 calc R . .
C1J C -0.1212(9) 0.6817(6) 0.0288(4) 0.138(3) Uani 1 d . . .
H1JA H -0.1189 0.6129 0.0474 0.103(2) Uiso 1 calc R . .
H1JB H -0.1245 0.6824 -0.0283 0.103(2) Uiso 1 calc R . .
H1JC H -0.2103 0.7150 0.0408 0.103(2) Uiso 1 calc R . .
S2 S -0.09218(13) 0.42489(9) 0.55690(6) 0.0656(3) Uani 1 d . . .
O21 O -0.1312(3) 0.4697(3) 0.30913(16) 0.0660(8) Uani 1 d . . .
O22 O -0.3232(3) 0.3557(2) 0.29167(14) 0.0597(8) Uani 1 d . . .
N21 N -0.2587(4) 0.4269(3) 0.41066(18) 0.0491(8) Uani 1 d . . .
H2 H -0.303(4) 0.370(3) 0.427(2) 0.054(12) Uiso 1 d . . .
N22 N -0.1575(4) 0.5822(3) 0.45913(19) 0.0519(9) Uani 1 d . . .
C21 C -0.1707(4) 0.4838(3) 0.4718(2) 0.0450(10) Uani 1 d . . .
C22 C -0.2266(4) 0.4227(4) 0.3338(2) 0.0495(9) Uani 1 d . . .
C23 C -0.2640(5) 0.6397(3) 0.3982(3) 0.0586(11) Uani 1 d . . .
H23A H -0.3205 0.6870 0.4256 0.103(2) Uiso 1 calc R . .
H23B H -0.3373 0.5929 0.3683 0.103(2) Uiso 1 calc R . .
C24 C -0.1880(6) 0.6977(5) 0.3396(3) 0.0800(14) Uani 1 d . . .
H24A H -0.2648 0.7277 0.2991 0.103(2) Uiso 1 calc R . .
H24B H -0.1263 0.6524 0.3147 0.103(2) Uiso 1 calc R . .
H24C H -0.1245 0.7499 0.3677 0.103(2) Uiso 1 calc R . .
C25 C -0.0483(5) 0.6441(4) 0.5167(3) 0.0626(12) Uani 1 d . . .
H25A H 0.0377 0.6020 0.5404 0.103(2) Uiso 1 calc R . .
H25B H -0.0093 0.6985 0.4877 0.103(2) Uiso 1 calc R . .
C26 C -0.1193(6) 0.6880(6) 0.5821(3) 0.0991(19) Uani 1 d . . .
H26A H -0.0435 0.7250 0.6186 0.103(2) Uiso 1 calc R . .
H26B H -0.1596 0.6346 0.6105 0.103(2) Uiso 1 calc R . .
H26C H -0.2006 0.7330 0.5593 0.103(2) Uiso 1 calc R . .
C2A C -0.3040(5) 0.3349(4) 0.2094(2) 0.0578(11) Uani 1 d . . .
H2A H -0.2273 0.3810 0.1947 0.103(2) Uiso 1 calc R . .
C2B C -0.2502(6) 0.2278(4) 0.2056(3) 0.0776(14) Uani 1 d . . .
H2BA H -0.3211 0.1827 0.2254 0.103(2) Uiso 1 calc R . .
H2BB H -0.1509 0.2204 0.2401 0.103(2) Uiso 1 calc R . .
C2C C -0.2380(6) 0.1978(4) 0.1194(3) 0.0840(14) Uani 1 d . . .
H2C H -0.1618 0.2417 0.1016 0.103(2) Uiso 1 calc R . .
C2D C -0.3884(6) 0.2148(5) 0.0649(3) 0.0935(17) Uani 1 d . . .
H2DA H -0.4641 0.1693 0.0800 0.103(2) Uiso 1 calc R . .
H2DB H -0.3784 0.1991 0.0101 0.103(2) Uiso 1 calc R . .
C2E C -0.4426(6) 0.3232(5) 0.0690(3) 0.0854(16) Uani 1 d . . .
H2EA H -0.5409 0.3309 0.0336 0.103(2) Uiso 1 calc R . .
H2EB H -0.3705 0.3682 0.0501 0.103(2) Uiso 1 calc R . .
C2F C -0.4583(5) 0.3538(4) 0.1547(2) 0.0665(12) Uani 1 d . . .
H2F H -0.5330 0.3081 0.1719 0.103(2) Uiso 1 calc R . .
C2G C -0.5166(6) 0.4627(4) 0.1608(3) 0.0879(16) Uani 1 d . . .
H2G H -0.5120 0.4771 0.2180 0.103(2) Uiso 1 calc R . .
C2H C -0.4228(9) 0.5425(5) 0.1289(4) 0.128(2) Uani 1 d . . .
H2HA H -0.4629 0.6083 0.1376 0.103(2) Uiso 1 calc R . .
H2HB H -0.4271 0.5322 0.0723 0.103(2) Uiso 1 calc R . .
H2HC H -0.3185 0.5381 0.1564 0.103(2) Uiso 1 calc R . .
C2I C -0.6834(7) 0.4711(7) 0.1202(4) 0.140(3) Uani 1 d . . .
H2IA H -0.7418 0.4192 0.1404 0.103(2) Uiso 1 calc R . .
H2IB H -0.6914 0.4632 0.0632 0.103(2) Uiso 1 calc R . .
H2IC H -0.7223 0.5364 0.1314 0.103(2) Uiso 1 calc R . .
C2J C -0.1858(8) 0.0891(5) 0.1155(4) 0.136(3) Uani 1 d . . .
H2JA H -0.0906 0.0799 0.1520 0.103(2) Uiso 1 calc R . .
H2JB H -0.1719 0.0739 0.0617 0.103(2) Uiso 1 calc R . .
H2JC H -0.2616 0.0446 0.1301 0.103(2) Uiso 1 calc R . .
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'
O O 0.0106 0.0060 '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'
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
C12 O12 C1A 117.2(3) . . ?
C12 N11 C11 125.6(4) . . ?
C12 N11 H1 113(3) . . ?
C11 N11 H1 113(3) . . ?
C11 N12 C13 120.1(4) . . ?
C11 N12 C15 123.8(3) . . ?
C13 N12 C15 114.7(3) . . ?
N12 C11 N11 116.8(4) . . ?
N12 C11 S1 124.6(3) . . ?
N11 C11 S1 118.5(3) . . ?
O11 C12 O12 126.0(4) . . ?
O11 C12 N11 125.3(4) . . ?
O12 C12 N11 108.7(4) . . ?
N12 C13 C14 112.9(3) . . ?
N12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N12 C15 C16 114.0(3) . . ?
N12 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N12 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O12 C1A C1B 108.6(4) . . ?
O12 C1A C1F 105.8(4) . . ?
C1B C1A C1F 113.2(4) . . ?
O12 C1A H1A 109.7 . . ?
C1B C1A H1A 109.7 . . ?
C1F C1A H1A 109.7 . . ?
C1A C1B C1C 112.6(4) . . ?
C1A C1B H1BA 109.1 . . ?
C1C C1B H1BA 109.1 . . ?
C1A C1B H1BB 109.1 . . ?
C1C C1B H1BB 109.1 . . ?
H1BA C1B H1BB 107.8 . . ?
C1J C1C C1B 112.9(5) . . ?
C1J C1C C1D 111.6(5) . . ?
C1B C1C C1D 107.8(4) . . ?
C1J C1C H1C 108.1 . . ?
C1B C1C H1C 108.1 . . ?
C1D C1C H1C 108.1 . . ?
C1E C1D C1C 111.8(4) . . ?
C1E C1D H1DA 109.3 . . ?
C1C C1D H1DA 109.3 . . ?
C1E C1D H1DB 109.3 . . ?
C1C C1D H1DB 109.3 . . ?
H1DA C1D H1DB 107.9 . . ?
C1D C1E C1F 112.8(4) . . ?
C1D C1E H1EA 109.0 . . ?
C1F C1E H1EA 109.0 . . ?
C1D C1E H1EB 109.0 . . ?
C1F C1E H1EB 109.0 . . ?
H1EA C1E H1EB 107.8 . . ?
C1A C1F C1G 113.9(4) . . ?
C1A C1F C1E 107.5(4) . . ?
C1G C1F C1E 114.3(4) . . ?
C1A C1F H1F 106.9 . . ?
C1G C1F H1F 106.9 . . ?
C1E C1F H1F 106.9 . . ?
C1I C1G C1F 112.1(6) . . ?
C1I C1G C1H 109.8(7) . . ?
C1F C1G C1H 113.2(6) . . ?
C1I C1G H1G 107.1 . . ?
C1F C1G H1G 107.1 . . ?
C1H C1G H1G 107.1 . . ?
C1G C1H H1HA 109.5 . . ?
C1G C1H H1HB 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
C1G C1H H1HC 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C1G C1I H1IA 109.5 . . ?
C1G C1I H1IB 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
C1G C1I H1IC 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C1C C1J H1JA 109.5 . . ?
C1C C1J H1JB 109.5 . . ?
H1JA C1J H1JB 109.5 . . ?
C1C C1J H1JC 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
C22 O22 C2A 117.1(3) . . ?
C22 N21 C21 122.3(3) . . ?
C22 N21 H2 115(2) . . ?
C21 N21 H2 116(2) . . ?
C21 N22 C23 123.5(3) . . ?
C21 N22 C25 120.0(4) . . ?
C23 N22 C25 115.7(4) . . ?
N22 C21 N21 117.5(4) . . ?
N22 C21 S2 124.0(3) . . ?
N21 C21 S2 118.5(3) . . ?
O21 C22 O22 126.0(4) . . ?
O21 C22 N21 126.4(4) . . ?
O22 C22 N21 107.7(3) . . ?
N22 C23 C24 114.4(4) . . ?
N22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N22 112.7(4) . . ?
C26 C25 H25A 109.0 . . ?
N22 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
N22 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O22 C2A C2B 108.2(4) . . ?
O22 C2A C2F 107.4(3) . . ?
C2B C2A C2F 112.8(4) . . ?
O22 C2A H2A 109.5 . . ?
C2B C2A H2A 109.5 . . ?
C2F C2A H2A 109.5 . . ?
C2A C2B C2C 111.3(4) . . ?
C2A C2B H2BA 109.4 . . ?
C2C C2B H2BA 109.4 . . ?
C2A C2B H2BB 109.4 . . ?
C2C C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
C2D C2C C2J 111.2(5) . . ?
C2D C2C C2B 109.7(4) . . ?
C2J C2C C2B 111.3(5) . . ?
C2D C2C H2C 108.2 . . ?
C2J C2C H2C 108.2 . . ?
C2B C2C H2C 108.2 . . ?
C2C C2D C2E 111.7(5) . . ?
C2C C2D H2DA 109.3 . . ?
C2E C2D H2DA 109.3 . . ?
C2C C2D H2DB 109.3 . . ?
C2E C2D H2DB 109.3 . . ?
H2DA C2D H2DB 107.9 . . ?
C2D C2E C2F 112.1(4) . . ?
C2D C2E H2EA 109.2 . . ?
C2F C2E H2EA 109.2 . . ?
C2D C2E H2EB 109.2 . . ?
C2F C2E H2EB 109.2 . . ?
H2EA C2E H2EB 107.9 . . ?
C2A C2F C2E 107.6(4) . . ?
C2A C2F C2G 112.9(4) . . ?
C2E C2F C2G 113.5(4) . . ?
C2A C2F H2F 107.5 . . ?
C2E C2F H2F 107.5 . . ?
C2G C2F H2F 107.5 . . ?
C2H C2G C2I 110.2(5) . . ?
C2H C2G C2F 114.6(5) . . ?
C2I C2G C2F 110.6(5) . . ?
C2H C2G H2G 107.0 . . ?
C2I C2G H2G 107.0 . . ?
C2F C2G H2G 107.0 . . ?
C2G C2H H2HA 109.5 . . ?
C2G C2H H2HB 109.5 . . ?
H2HA C2H H2HB 109.5 . . ?
C2G C2H H2HC 109.5 . . ?
H2HA C2H H2HC 109.5 . . ?
H2HB C2H H2HC 109.5 . . ?
C2G C2I H2IA 109.5 . . ?
C2G C2I H2IB 109.5 . . ?
H2IA C2I H2IB 109.5 . . ?
C2G C2I H2IC 109.5 . . ?
H2IA C2I H2IC 109.5 . . ?
H2IB C2I H2IC 109.5 . . ?
C2C C2J H2JA 109.5 . . ?
C2C C2J H2JB 109.5 . . ?
H2JA C2J H2JB 109.5 . . ?
C2C C2J H2JC 109.5 . . ?
H2JA C2J H2JC 109.5 . . ?
H2JB C2J H2JC 109.5 . . ?
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 C11 1.677(4) . ?
O11 C12 1.200(5) . ?
O12 C12 1.333(5) . ?
O12 C1A 1.463(5) . ?
N11 C12 1.370(5) . ?
N11 C11 1.398(5) . ?
N11 H1 0.69(4) . ?
N12 C11 1.329(6) . ?
N12 C13 1.463(5) . ?
N12 C15 1.483(5) . ?
C13 C14 1.501(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.514(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C1A C1B 1.483(7) . ?
C1A C1F 1.524(7) . ?
C1A H1A 0.9800 . ?
C1B C1C 1.520(6) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1C C1J 1.508(8) . ?
C1C C1D 1.522(7) . ?
C1C H1C 0.9800 . ?
C1D C1E 1.508(7) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1E C1F 1.536(6) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1F C1G 1.527(7) . ?
C1F H1F 0.9800 . ?
C1G C1I 1.504(11) . ?
C1G C1H 1.527(9) . ?
C1G H1G 0.9800 . ?
C1H H1HA 0.9600 . ?
C1H H1HB 0.9600 . ?
C1H H1HC 0.9600 . ?
C1I H1IA 0.9600 . ?
C1I H1IB 0.9600 . ?
C1I H1IC 0.9600 . ?
C1J H1JA 0.9600 . ?
C1J H1JB 0.9600 . ?
C1J H1JC 0.9600 . ?
S2 C21 1.673(4) . ?
O21 C22 1.186(5) . ?
O22 C22 1.343(5) . ?
O22 C2A 1.458(4) . ?
N21 C22 1.382(5) . ?
N21 C21 1.396(5) . ?
N21 H2 0.92(4) . ?
N22 C21 1.326(6) . ?
N22 C23 1.477(5) . ?
N22 C25 1.488(5) . ?
C23 C24 1.506(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.487(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C2A C2B 1.499(7) . ?
C2A C2F 1.528(6) . ?
C2A H2A 0.9800 . ?
C2B C2C 1.533(6) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2C C2D 1.496(7) . ?
C2C C2J 1.514(8) . ?
C2C H2C 0.9800 . ?
C2D C2E 1.517(8) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C2E C2F 1.535(6) . ?
C2E H2EA 0.9700 . ?
C2E H2EB 0.9700 . ?
C2F C2G 1.539(7) . ?
C2F H2F 0.9800 . ?
C2G C2H 1.504(8) . ?
C2G C2I 1.520(7) . ?
C2G H2G 0.9800 . ?
C2H H2HA 0.9600 . ?
C2H H2HB 0.9600 . ?
C2H H2HC 0.9600 . ?
C2I H2IA 0.9600 . ?
C2I H2IB 0.9600 . ?
C2I H2IC 0.9600 . ?
C2J H2JA 0.9600 . ?
C2J H2JB 0.9600 . ?
C2J H2JC 0.9600 . ?
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
O21 C22 O22 C2A 3.3(6) . . . . ?
C2G C2F C2A O22 58.8(5) . . . . ?
O21 C22 C21 S2 -109.3(4) . . . . ?
C23 N22 C21 N21 19.5(6) . . . . ?
O11 C12 O12 C1A 4.7(7) . . . . ?
C1G C1F C1A O12 59.2(5) . . . . ?
O11 C12 C11 S1 115.0(4) . . . . ?
C15 N12 C11 N11 -19.7(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652730
