#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309991.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_4309991
loop_
_publ_author_name
'John W. Sibert'
'Philip B. Forshee'
'Vincent Lynch'
_publ_section_title
;
Wurster's Thiacrown Ethers: Synthesis, Properties, and
Pt(II)-Coordination Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8602
_journal_page_last               8609
_journal_paper_doi               10.1021/ic051125d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H30 N2 S3'
_chemical_formula_weight         370.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.188(2)
_cell_angle_beta                 101.3740(17)
_cell_angle_gamma                90.847(2)
_cell_formula_units_Z            4
_cell_length_a                   8.3850(3)
_cell_length_b                   11.8510(4)
_cell_length_c                   19.9250(7)
_cell_measurement_temperature    173(2)
_cell_volume                     1940.82(12)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scans
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12649
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             800
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0045(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         12649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.378
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0344P)²+4.0711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                11595
_reflns_number_total             12649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051125dsi20050823_021120_2.cif
_cod_data_source_block           L2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4309991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.07065(12) 0.19734(8) 0.48766(5) 0.0284(2) Uani 1 1 d . . .
S2 S 0.60449(12) 0.15145(7) 0.50571(5) 0.0291(2) Uani 1 1 d . . .
S3 S 0.72872(11) 0.50968(8) 0.47628(5) 0.0274(2) Uani 1 1 d . . .
N1 N 0.4782(4) 0.5794(3) 0.25643(15) 0.0257(6) Uani 1 1 d . . .
N2 N -0.0507(4) 0.2786(3) 0.25761(15) 0.0269(6) Uani 1 1 d . . .
C1 C 0.3639(4) 0.4913(3) 0.25856(17) 0.0208(7) Uani 1 1 d . . .
C2 C 0.2883(4) 0.4318(3) 0.20007(17) 0.0226(7) Uani 1 1 d . . .
H2A H 0.3285 0.4412 0.1585 0.027 Uiso 1 1 d R . .
C3 C 0.1570(4) 0.3587(3) 0.20034(17) 0.0217(7) Uani 1 1 d . . .
H3A H 0.1089 0.3199 0.1587 0.026 Uiso 1 1 d R . .
C4 C 0.0928(4) 0.3405(3) 0.25872(16) 0.0200(6) Uani 1 1 d . . .
C5 C 0.1774(4) 0.3933(3) 0.31964(17) 0.0224(7) Uani 1 1 d . . .
H5A H 0.1438 0.3783 0.3621 0.027 Uiso 1 1 d R . .
C6 C 0.3074(4) 0.4657(3) 0.31921(17) 0.0224(7) Uani 1 1 d . . .
H6A H 0.3604 0.5004 0.3615 0.027 Uiso 1 1 d R . .
C7 C -0.0821(4) 0.2301(3) 0.32077(18) 0.0253(7) Uani 1 1 d . . .
H7A H -0.1924 0.2023 0.3131 0.030 Uiso 1 1 d R . .
H7B H -0.0714 0.2886 0.3549 0.030 Uiso 1 1 d R . .
C8 C 0.0314(4) 0.1337(3) 0.34880(17) 0.0246(7) Uani 1 1 d . . .
H8A H 0.1422 0.1586 0.3522 0.029 Uiso 1 1 d R . .
H8B H 0.0121 0.0713 0.3172 0.029 Uiso 1 1 d R . .
C9 C 0.0066(5) 0.0938(3) 0.41921(18) 0.0286(8) Uani 1 1 d . . .
H9A H -0.1064 0.0755 0.4166 0.034 Uiso 1 1 d R . .
H9B H 0.0670 0.0260 0.4307 0.034 Uiso 1 1 d R . .
C10 C 0.2806(5) 0.1613(3) 0.52010(18) 0.0277(8) Uani 1 1 d . . .
H10A H 0.2829 0.0869 0.5391 0.033 Uiso 1 1 d R . .
H10B H 0.3254 0.2126 0.5566 0.033 Uiso 1 1 d R . .
C11 C 0.3890(4) 0.1635(3) 0.46700(18) 0.0258(7) Uani 1 1 d . . .
H11A H 0.3578 0.1026 0.4350 0.031 Uiso 1 1 d R . .
H11B H 0.3727 0.2329 0.4420 0.031 Uiso 1 1 d R . .
C12 C 0.6574(5) 0.2984(3) 0.52236(18) 0.0280(8) Uani 1 1 d . . .
H12A H 0.7565 0.3042 0.5560 0.034 Uiso 1 1 d R . .
H12B H 0.5733 0.3341 0.5408 0.034 Uiso 1 1 d R . .
C13 C 0.6800(5) 0.3602(3) 0.45809(17) 0.0273(8) Uani 1 1 d . . .
H13A H 0.7662 0.3261 0.4402 0.033 Uiso 1 1 d R . .
H13B H 0.5819 0.3534 0.4240 0.033 Uiso 1 1 d R . .
C14 C 0.8379(4) 0.5379(3) 0.40740(18) 0.0277(8) Uani 1 1 d . . .
H14A H 0.9304 0.4896 0.4127 0.033 Uiso 1 1 d R . .
H14B H 0.8779 0.6145 0.4118 0.033 Uiso 1 1 d R . .
C15 C 0.7351(4) 0.5207(3) 0.33542(17) 0.0253(7) Uani 1 1 d . . .
H15A H 0.6891 0.4457 0.3315 0.030 Uiso 1 1 d R . .
H15B H 0.8048 0.5276 0.3027 0.030 Uiso 1 1 d R . .
C16 C 0.5988(4) 0.6060(3) 0.31801(18) 0.0239(7) Uani 1 1 d . . .
H16A H 0.5445 0.6109 0.3560 0.029 Uiso 1 1 d R . .
H16B H 0.6458 0.6790 0.3125 0.029 Uiso 1 1 d R . .
C17 C -0.1228(5) 0.2190(4) 0.1947(2) 0.0387(10) Uani 1 1 d . . .
H17A H -0.2225 0.1796 0.2009 0.058 Uiso 1 1 calc R . .
H17B H -0.0456 0.1640 0.1837 0.058 Uiso 1 1 calc R . .
H17C H -0.1491 0.2732 0.1573 0.058 Uiso 1 1 calc R . .
C18 C 0.5370(5) 0.5952(4) 0.19314(19) 0.0327(8) Uani 1 1 d . . .
H18A H 0.6152 0.6585 0.1986 0.049 Uiso 1 1 calc R . .
H18B H 0.4452 0.6115 0.1559 0.049 Uiso 1 1 calc R . .
H18C H 0.5903 0.5264 0.1822 0.049 Uiso 1 1 calc R . .
S1' S 0.29364(12) 1.02463(7) 0.01323(5) 0.0266(2) Uani 1 1 d . . .
S2' S 0.34620(11) 0.65412(7) -0.00666(5) 0.0250(2) Uani 1 1 d . . .
S3' S 0.88275(11) 0.66348(8) 0.01898(5) 0.0286(2) Uani 1 1 d . . .
N1' N 1.0590(4) 0.7945(2) 0.23970(14) 0.0245(6) Uani 1 1 d . . .
N2' N 0.5075(4) 1.0608(3) 0.24024(15) 0.0269(7) Uani 1 1 d . . .
C1' C 0.9099(4) 0.8465(3) 0.23838(16) 0.0189(6) Uani 1 1 d . . .
C2' C 0.8496(4) 0.8662(3) 0.29814(16) 0.0220(7) Uani 1 1 d . . .
H2'A H 0.9048 0.8342 0.3404 0.026 Uiso 1 1 d R . .
C3' C 0.7131(4) 0.9309(3) 0.29816(17) 0.0218(7) Uani 1 1 d . . .
H3'A H 0.6763 0.9418 0.3404 0.026 Uiso 1 1 d R . .
C4' C 0.6268(4) 0.9802(3) 0.23819(17) 0.0206(7) Uani 1 1 d . . .
C5' C 0.6767(4) 0.9508(3) 0.17745(16) 0.0206(7) Uani 1 1 d . . .
H5'A H 0.6135 0.9751 0.1345 0.025 Uiso 1 1 d R . .
C6' C 0.8137(4) 0.8866(3) 0.17719(16) 0.0204(7) Uani 1 1 d . . .
H6'A H 0.8445 0.8694 0.1344 0.024 Uiso 1 1 d R . .
C7' C 0.3969(4) 1.0906(3) 0.17712(18) 0.0247(7) Uani 1 1 d . . .
H7'A H 0.4596 1.1040 0.1424 0.030 Uiso 1 1 d R . .
H7'B H 0.3440 1.1596 0.1843 0.030 Uiso 1 1 d R . .
C8' C 0.2664(4) 0.9997(3) 0.15082(18) 0.0270(7) Uani 1 1 d . . .
H8'A H 0.1922 0.9947 0.1818 0.032 Uiso 1 1 d R . .
H8'B H 0.3176 0.9279 0.1502 0.032 Uiso 1 1 d R . .
C9' C 0.1717(4) 1.0261(3) 0.07929(18) 0.0280(8) Uani 1 1 d . . .
H9'A H 0.0843 0.9720 0.0673 0.034 Uiso 1 1 d R . .
H9'B H 0.1243 1.0992 0.0802 0.034 Uiso 1 1 d R . .
C10' C 0.2714(5) 0.8816(3) -0.01882(19) 0.0298(8) Uani 1 1 d . . .
H10C H 0.3285 0.8756 -0.0559 0.036 Uiso 1 1 d R . .
H10D H 0.1583 0.8668 -0.0371 0.036 Uiso 1 1 d R . .
C11' C 0.3334(5) 0.7905(3) 0.03314(18) 0.0265(7) Uani 1 1 d . . .
H11C H 0.4391 0.8124 0.0583 0.032 Uiso 1 1 d R . .
H11D H 0.2614 0.7844 0.0650 0.032 Uiso 1 1 d R . .
C12' C 0.5472(4) 0.6635(3) -0.02641(18) 0.0263(7) Uani 1 1 d . . .
H12C H 0.5604 0.7351 -0.0472 0.032 Uiso 1 1 d R . .
H12D H 0.5593 0.6052 -0.0586 0.032 Uiso 1 1 d R . .
C13' C 0.6771(4) 0.6528(3) 0.03733(18) 0.0254(7) Uani 1 1 d . . .
H13C H 0.6640 0.7107 0.0695 0.030 Uiso 1 1 d R . .
H13D H 0.6637 0.5810 0.0580 0.030 Uiso 1 1 d R . .
C14' C 0.9886(4) 0.5810(3) 0.08997(18) 0.0256(7) Uani 1 1 d . . .
H14C H 1.1005 0.5752 0.0861 0.031 Uiso 1 1 d R . .
H14D H 0.9423 0.5062 0.0864 0.031 Uiso 1 1 d R . .
C15' C 0.9817(4) 0.6287(3) 0.16101(18) 0.0231(7) Uani 1 1 d . . .
H15C H 1.0195 0.5728 0.1950 0.028 Uiso 1 1 d R . .
H15D H 0.8707 0.6445 0.1630 0.028 Uiso 1 1 d R . .
C16' C 1.0841(4) 0.7364(3) 0.17781(18) 0.0233(7) Uani 1 1 d . . .
H16C H 1.1970 0.7177 0.1833 0.028 Uiso 1 1 d R . .
H16D H 1.0590 0.7871 0.1399 0.028 Uiso 1 1 d R . .
C17' C 0.4440(5) 1.0728(4) 0.3025(2) 0.0398(10) Uani 1 1 d . . .
H17D H 0.3619 1.1318 0.2964 0.060 Uiso 1 1 calc R . .
H17E H 0.5330 1.0935 0.3405 0.060 Uiso 1 1 calc R . .
H17F H 0.3944 1.0011 0.3127 0.060 Uiso 1 1 calc R . .
C18' C 1.1431(5) 0.7483(3) 0.30393(19) 0.0320(9) Uani 1 1 d . . .
H18D H 1.2451 0.7146 0.2975 0.048 Uiso 1 1 calc R . .
H18E H 1.0743 0.6903 0.3194 0.048 Uiso 1 1 calc R . .
H18F H 1.1669 0.8087 0.3383 0.048 Uiso 1 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'
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
C10 S1 C9 102.81(17) . . ?
C12 S2 C11 100.01(17) . . ?
C14 S3 C13 98.55(17) . . ?
C1 N1 C18 117.8(3) . . ?
C1 N1 C16 119.0(3) . . ?
C18 N1 C16 114.0(3) . . ?
C4 N2 C7 119.4(3) . . ?
C4 N2 C17 117.9(3) . . ?
C7 N2 C17 116.2(3) . . ?
C2 C1 C6 115.7(3) . . ?
C2 C1 N1 122.4(3) . . ?
C6 C1 N1 121.6(3) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3A 118.8 . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 N2 122.6(3) . . ?
C3 C4 C5 116.1(3) . . ?
N2 C4 C5 121.2(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C1 122.2(3) . . ?
C5 C6 H6A 118.7 . . ?
C1 C6 H6A 119.0 . . ?
N2 C7 C8 114.1(3) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.6 . . ?
N2 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C9 112.4(3) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 S1 113.8(2) . . ?
C8 C9 H9A 109.0 . . ?
S1 C9 H9A 108.9 . . ?
C8 C9 H9B 108.6 . . ?
S1 C9 H9B 108.7 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 S1 114.9(2) . . ?
C11 C10 H10A 108.4 . . ?
S1 C10 H10A 108.3 . . ?
C11 C10 H10B 108.8 . . ?
S1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 S2 112.4(2) . . ?
C10 C11 H11A 109.3 . . ?
S2 C11 H11A 109.1 . . ?
C10 C11 H11B 109.0 . . ?
S2 C11 H11B 109.2 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 S2 112.1(3) . . ?
C13 C12 H12A 109.0 . . ?
S2 C12 H12A 109.3 . . ?
C13 C12 H12B 109.1 . . ?
S2 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 S3 111.0(2) . . ?
C12 C13 H13A 109.4 . . ?
S3 C13 H13A 109.5 . . ?
C12 C13 H13B 109.3 . . ?
S3 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 S3 114.2(3) . . ?
C15 C14 H14A 108.8 . . ?
S3 C14 H14A 108.9 . . ?
C15 C14 H14B 108.8 . . ?
S3 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 112.9(3) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.8 . . ?
N1 C16 C15 114.7(3) . . ?
N1 C16 H16A 108.6 . . ?
C15 C16 H16A 108.4 . . ?
N1 C16 H16B 108.5 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10' S1' C9' 103.72(18) . . ?
C11' S2' C12' 101.00(17) . . ?
C14' S3' C13' 98.54(17) . . ?
C1' N1' C18' 118.1(3) . . ?
C1' N1' C16' 118.3(3) . . ?
C18' N1' C16' 115.9(3) . . ?
C4' N2' C17' 118.6(3) . . ?
C4' N2' C7' 119.2(3) . . ?
C17' N2' C7' 115.8(3) . . ?
C2' C1' N1' 122.1(3) . . ?
C2' C1' C6' 115.7(3) . . ?
N1' C1' C6' 122.1(3) . . ?
C3' C2' C1' 122.1(3) . . ?
C3' C2' H2'A 118.9 . . ?
C1' C2' H2'A 119.0 . . ?
C2' C3' C4' 121.9(3) . . ?
C2' C3' H3'A 119.0 . . ?
C4' C3' H3'A 119.1 . . ?
C5' C4' C3' 115.9(3) . . ?
C5' C4' N2' 122.4(3) . . ?
C3' C4' N2' 121.5(3) . . ?
C6' C5' C4' 122.1(3) . . ?
C6' C5' H5'A 118.9 . . ?
C4' C5' H5'A 119.0 . . ?
C5' C6' C1' 121.6(3) . . ?
C5' C6' H6'A 119.4 . . ?
C1' C6' H6'A 119.0 . . ?
N2' C7' C8' 114.1(3) . . ?
N2' C7' H7'A 108.5 . . ?
C8' C7' H7'A 108.5 . . ?
N2' C7' H7'B 108.9 . . ?
C8' C7' H7'B 108.9 . . ?
H7'A C7' H7'B 107.8 . . ?
C9' C8' C7' 111.9(3) . . ?
C9' C8' H8'A 109.2 . . ?
C7' C8' H8'A 109.0 . . ?
C9' C8' H8'B 109.4 . . ?
C7' C8' H8'B 109.2 . . ?
H8'A C8' H8'B 108.0 . . ?
C8' C9' S1' 114.2(2) . . ?
C8' C9' H9'A 108.8 . . ?
S1' C9' H9'A 108.6 . . ?
C8' C9' H9'B 108.7 . . ?
S1' C9' H9'B 108.7 . . ?
H9'A C9' H9'B 107.6 . . ?
C11' C10' S1' 115.7(3) . . ?
C11' C10' H10C 108.1 . . ?
S1' C10' H10C 108.4 . . ?
C11' C10' H10D 108.5 . . ?
S1' C10' H10D 108.4 . . ?
H10C C10' H10D 107.5 . . ?
C10' C11' S2' 112.5(2) . . ?
C10' C11' H11C 109.2 . . ?
S2' C11' H11C 109.1 . . ?
C10' C11' H11D 108.9 . . ?
S2' C11' H11D 109.1 . . ?
H11C C11' H11D 107.9 . . ?
C13' C12' S2' 111.2(2) . . ?
C13' C12' H12C 108.9 . . ?
S2' C12' H12C 109.2 . . ?
C13' C12' H12D 109.8 . . ?
S2' C12' H12D 109.7 . . ?
H12C C12' H12D 108.1 . . ?
C12' C13' S3' 112.2(2) . . ?
C12' C13' H13C 109.5 . . ?
S3' C13' H13C 109.2 . . ?
C12' C13' H13D 108.7 . . ?
S3' C13' H13D 109.2 . . ?
H13C C13' H13D 107.9 . . ?
C15' C14' S3' 114.7(2) . . ?
C15' C14' H14C 108.7 . . ?
S3' C14' H14C 108.7 . . ?
C15' C14' H14D 108.4 . . ?
S3' C14' H14D 108.5 . . ?
H14C C14' H14D 107.6 . . ?
C16' C15' C14' 112.5(3) . . ?
C16' C15' H15C 109.1 . . ?
C14' C15' H15C 109.2 . . ?
C16' C15' H15D 109.0 . . ?
C14' C15' H15D 109.1 . . ?
H15C C15' H15D 107.8 . . ?
N1' C16' C15' 113.9(3) . . ?
N1' C16' H16C 108.8 . . ?
C15' C16' H16C 108.8 . . ?
N1' C16' H16D 108.7 . . ?
C15' C16' H16D 108.9 . . ?
H16C C16' H16D 107.6 . . ?
N2' C17' H17D 109.5 . . ?
N2' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
N2' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
N1' C18' H18D 109.5 . . ?
N1' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
N1' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 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 C10 1.810(4) . ?
S1 C9 1.826(4) . ?
S2 C12 1.804(4) . ?
S2 C11 1.827(4) . ?
S3 C14 1.823(4) . ?
S3 C13 1.830(4) . ?
N1 C1 1.413(4) . ?
N1 C18 1.454(5) . ?
N1 C16 1.458(4) . ?
N2 C4 1.396(4) . ?
N2 C7 1.454(5) . ?
N2 C17 1.455(5) . ?
C1 C2 1.396(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.392(5) . ?
C2 H2A 0.9600 . ?
C3 C4 1.391(5) . ?
C3 H3A 0.9599 . ?
C4 C5 1.418(5) . ?
C5 C6 1.378(5) . ?
C5 H5A 0.9600 . ?
C6 H6A 0.9600 . ?
C7 C8 1.533(5) . ?
C7 H7A 0.9599 . ?
C7 H7B 0.9599 . ?
C8 C9 1.534(5) . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9601 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C10 C11 1.525(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C12 C13 1.520(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9599 . ?
C14 C15 1.532(5) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9600 . ?
C15 C16 1.526(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9601 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9601 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
S1' C10' 1.803(4) . ?
S1' C9' 1.819(4) . ?
S2' C11' 1.812(3) . ?
S2' C12' 1.807(4) . ?
S3' C14' 1.812(4) . ?
S3' C13' 1.835(4) . ?
N1' C1' 1.397(4) . ?
N1' C18' 1.448(4) . ?
N1' C16' 1.463(4) . ?
N2' C4' 1.400(4) . ?
N2' C17' 1.451(5) . ?
N2' C7' 1.455(4) . ?
C1' C2' 1.403(5) . ?
C1' C6' 1.411(4) . ?
C2' C3' 1.387(5) . ?
C2' H2'A 0.9600 . ?
C3' C4' 1.404(4) . ?
C3' H3'A 0.9601 . ?
C4' C5' 1.401(4) . ?
C5' C6' 1.388(4) . ?
C5' H5'A 0.9601 . ?
C6' H6'A 0.9600 . ?
C7' C8' 1.539(5) . ?
C7' H7'A 0.9599 . ?
C7' H7'B 0.9600 . ?
C8' C9' 1.524(5) . ?
C8' H8'A 0.9601 . ?
C8' H8'B 0.9599 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C10' C11' 1.523(5) . ?
C10' H10C 0.9600 . ?
C10' H10D 0.9600 . ?
C11' H11C 0.9600 . ?
C11' H11D 0.9600 . ?
C12' C13' 1.508(5) . ?
C12' H12C 0.9600 . ?
C12' H12D 0.9601 . ?
C13' H13C 0.9600 . ?
C13' H13D 0.9600 . ?
C14' C15' 1.534(5) . ?
C14' H14C 0.9600 . ?
C14' H14D 0.9600 . ?
C15' C16' 1.526(5) . ?
C15' H15C 0.9602 . ?
C15' H15D 0.9601 . ?
C16' H16C 0.9600 . ?
C16' H16D 0.9600 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
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
C18 N1 C1 C2 -10.1(5) . . . . ?
C16 N1 C1 C2 -154.9(3) . . . . ?
C18 N1 C1 C6 176.3(3) . . . . ?
C16 N1 C1 C6 31.4(4) . . . . ?
C6 C1 C2 C3 5.0(4) . . . . ?
N1 C1 C2 C3 -169.0(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 N2 171.8(3) . . . . ?
C2 C3 C4 C5 -5.2(4) . . . . ?
C7 N2 C4 C3 159.0(3) . . . . ?
C17 N2 C4 C3 8.3(5) . . . . ?
C7 N2 C4 C5 -24.1(5) . . . . ?
C17 N2 C4 C5 -174.9(3) . . . . ?
C3 C4 C5 C6 5.2(4) . . . . ?
N2 C4 C5 C6 -171.9(3) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C2 C1 C6 C5 -5.0(5) . . . . ?
N1 C1 C6 C5 169.1(3) . . . . ?
C4 N2 C7 C8 -68.6(4) . . . . ?
C17 N2 C7 C8 82.7(4) . . . . ?
N2 C7 C8 C9 173.7(3) . . . . ?
C7 C8 C9 S1 -68.2(4) . . . . ?
C10 S1 C9 C8 -91.1(3) . . . . ?
C9 S1 C10 C11 57.4(3) . . . . ?
S1 C10 C11 S2 169.74(19) . . . . ?
C12 S2 C11 C10 -88.4(3) . . . . ?
C11 S2 C12 C13 -78.0(3) . . . . ?
S2 C12 C13 S3 178.61(18) . . . . ?
C14 S3 C13 C12 154.3(3) . . . . ?
C13 S3 C14 C15 61.8(3) . . . . ?
S3 C14 C15 C16 66.7(4) . . . . ?
C1 N1 C16 C15 74.0(4) . . . . ?
C18 N1 C16 C15 -72.2(4) . . . . ?
C14 C15 C16 N1 -168.0(3) . . . . ?
C18' N1' C1' C2' 7.3(5) . . . . ?
C16' N1' C1' C2' 155.5(3) . . . . ?
C18' N1' C1' C6' -175.2(3) . . . . ?
C16' N1' C1' C6' -27.1(5) . . . . ?
N1' C1' C2' C3' 171.2(3) . . . . ?
C6' C1' C2' C3' -6.3(5) . . . . ?
C1' C2' C3' C4' 0.2(5) . . . . ?
C2' C3' C4' C5' 6.3(5) . . . . ?
C2' C3' C4' N2' -168.7(3) . . . . ?
C17' N2' C4' C5' 170.0(4) . . . . ?
C7' N2' C4' C5' 19.1(5) . . . . ?
C17' N2' C4' C3' -15.4(5) . . . . ?
C7' N2' C4' C3' -166.3(3) . . . . ?
C3' C4' C5' C6' -6.6(5) . . . . ?
N2' C4' C5' C6' 168.3(3) . . . . ?
C4' C5' C6' C1' 0.4(5) . . . . ?
C2' C1' C6' C5' 6.0(5) . . . . ?
N1' C1' C6' C5' -171.5(3) . . . . ?
C4' N2' C7' C8' 73.8(4) . . . . ?
C17' N2' C7' C8' -77.8(4) . . . . ?
N2' C7' C8' C9' -170.8(3) . . . . ?
C7' C8' C9' S1' 64.9(3) . . . . ?
C10' S1' C9' C8' 91.9(3) . . . . ?
C9' S1' C10' C11' -61.5(3) . . . . ?
S1' C10' C11' S2' -167.7(2) . . . . ?
C12' S2' C11' C10' 87.0(3) . . . . ?
C11' S2' C12' C13' 73.8(3) . . . . ?
S2' C12' C13' S3' -179.38(17) . . . . ?
C14' S3' C13' C12' -153.0(3) . . . . ?
C13' S3' C14' C15' -61.1(3) . . . . ?
S3' C14' C15' C16' -70.9(3) . . . . ?
C1' N1' C16' C15' -69.4(4) . . . . ?
C18' N1' C16' C15' 79.5(4) . . . . ?
C14' C15' C16' N1' 170.2(3) . . . . ?
