#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/11/4511106.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_4511106
loop_
_publ_author_name
'Minemawari, Hiromi'
'Naito, Toshio'
'Inabe, Tamotsu'
_publ_section_title
;
 Control of Molecular Packing in the ET Based Conductor by Supramolecular
 Mellitate Networks (ET = Bis(ethylenedithio)tetrathiafulvalene)
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4830
_journal_paper_doi               10.1021/cg900655v
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C65 H52 N2 O27 S24 '
_chemical_formula_sum            'C65 H52 N2 O27 S24'
_chemical_formula_weight         2062.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.26(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.596(6)
_cell_length_b                   9.602(4)
_cell_length_c                   24.775(11)
_cell_measurement_reflns_used    32059
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3947(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37467
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2112.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.99
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9002
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                6119
_reflns_number_total             9002
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cg900655v_si_002.cif
_cod_data_source_block           '_mellitET'
_cod_original_formula_sum        'C65 H52 N2 O27 S24 '
_cod_database_code               4511106
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,-Z
3 -X,-Y,-Z
4 1/2+X,1/2-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
S(1) S 0.39534(6) 0.60277(12) 0.03357(4) 0.0250(2) Uani 1.00 1 d .
S(2) S 0.50506(6) 0.38957(11) 0.07687(4) 0.0229(2) Uani 1.00 1 d .
S(3) S 0.30213(6) 0.63370(11) 0.13236(4) 0.0274(2) Uani 1.00 1 d .
S(4) S 0.43340(7) 0.37690(12) 0.18435(4) 0.0285(2) Uani 1.00 1 d .
S(5) S 0.22908(7) 0.63640(12) -0.19787(5) 0.0330(2) Uani 1.00 1 d .
S(6) S 0.34764(7) 0.35821(13) -0.14868(5) 0.0375(3) Uani 1.00 1 d .
S(7) S 0.16810(6) 0.64472(11) -0.08725(4) 0.0242(2) Uani 1.00 1 d .
S(8) S 0.26026(6) 0.40237(12) -0.04790(4) 0.0274(2) Uani 1.00 1 d .
S(9) S 0.07168(6) 0.64802(11) 0.02722(4) 0.0241(2) Uani 1.00 1 d .
S(10) S 0.16243(6) 0.39869(11) 0.06142(4) 0.0276(2) Uani 1.00 1 d .
S(11) S -0.02890(6) 0.65904(11) 0.12388(4) 0.0261(2) Uani 1.00 1 d .
S(12) S 0.08279(7) 0.36600(12) 0.16506(4) 0.0299(2) Uani 1.00 1 d .
O(1) O 0.52109(15) 1.3621(2) 0.30433(10) 0.0176(6) Uani 1.00 1 d .
O(2) O 0.47877(16) 1.3415(2) 0.38948(11) 0.0250(7) Uani 1.00 1 d .
O(3) O 0.35047(15) 1.2186(2) 0.31684(12) 0.0228(6) Uani 1.00 1 d .
O(4) O 0.31159(16) 1.0308(3) 0.36225(14) 0.0344(8) Uani 1.00 1 d .
O(5) O 0.34866(14) 0.8032(2) 0.28797(11) 0.0197(6) Uani 1.00 1 d .
O(6) O 0.37359(15) 0.7352(2) 0.37333(11) 0.0202(6) Uani 1.00 1 d .
O(7) O 0.50214(15) 0.6219(2) 0.30229(11) 0.0211(6) Uani 1.00 1 d .
O(8) O 0.61314(17) 0.6445(3) 0.35469(14) 0.0357(8) Uani 1.00 1 d .
O(9) O 0.71023(15) 0.8261(2) 0.28996(11) 0.0238(7) Uani 1.00 1 d .
O(10) O 0.73267(15) 0.8924(2) 0.37546(11) 0.0232(6) Uani 1.00 1 d .
O(11) O 0.72051(14) 1.1589(2) 0.31109(11) 0.0221(6) Uani 1.00 1 d .
O(12) O 0.66429(16) 1.2707(2) 0.37990(12) 0.0248(7) Uani 1.00 1 d .
O(13) O 0.1044(7) 0.5664(12) 0.4782(4) 0.090(3) Uiso 0.50 1 d P
O(14) O 0.0355(6) 0.5691(10) 0.4748(4) 0.083(2) Uiso 0.50 1 d P
O(15) O -0.0294(3) 0.6834(6) 0.4742(2) 0.108(7) Uiso 0.50 1 d P
N(1) N 0.6948(2) 0.5080(4) 0.44052(16) 0.0363(10) Uani 1.00 1 d .
C(1) C 0.5389(2) 0.8476(3) 0.33290(14) 0.0132(7) Uani 1.00 1 d .
C(2) C 0.4606(2) 0.9025(3) 0.33435(14) 0.0133(7) Uani 1.00 1 d .
C(3) C 0.44797(19) 1.0473(3) 0.33826(14) 0.0124(7) Uani 1.00 1 d .
C(4) C 0.51471(19) 1.1369(3) 0.34127(13) 0.0123(7) Uani 1.00 1 d .
C(5) C 0.59351(19) 1.0828(3) 0.33983(14) 0.0127(7) Uani 1.00 1 d .
C(6) C 0.60467(19) 0.9384(3) 0.33541(14) 0.0133(8) Uani 1.00 1 d .
C(7) C 0.5537(2) 0.6913(3) 0.33051(16) 0.0175(8) Uani 1.00 1 d .
C(8) C 0.3889(2) 0.8055(3) 0.33190(15) 0.0157(8) Uani 1.00 1 d .
C(9) C 0.3621(2) 1.1022(3) 0.33996(15) 0.0151(8) Uani 1.00 1 d .
C(10) C 0.5027(2) 1.2931(3) 0.34667(15) 0.0142(8) Uani 1.00 1 d .
C(11) C 0.6645(2) 1.1811(3) 0.34512(15) 0.0147(8) Uani 1.00 1 d .
C(12) C 0.6891(2) 0.8800(3) 0.33371(16) 0.0163(8) Uani 1.00 1 d .
C(13) C 0.6277(3) 0.4731(7) 0.4676(2) 0.0621(19) Uani 1.00 1 d .
C(14) C 0.6174(3) 0.5178(7) 0.5193(2) 0.0575(18) Uani 1.00 1 d .
C(15) C 0.6734(3) 0.6050(7) 0.5439(2) 0.0581(18) Uani 1.00 1 d .
C(16) C 0.7405(4) 0.6433(8) 0.5141(2) 0.089(2) Uani 1.00 1 d .
C(17) C 0.7501(4) 0.5912(6) 0.4622(2) 0.0641(19) Uani 1.00 1 d .
C(18) C 0.4788(2) 0.4996(4) 0.02342(15) 0.0215(9) Uani 1.00 1 d .
C(19) C 0.3803(2) 0.5491(4) 0.09981(16) 0.0222(9) Uani 1.00 1 d .
C(20) C 0.4311(2) 0.4520(4) 0.12018(15) 0.0216(9) Uani 1.00 1 d .
C(21) C 0.2863(2) 0.5127(4) 0.18665(16) 0.0255(10) Uani 1.00 1 d .
C(22) C 0.3631(2) 0.4835(4) 0.22030(17) 0.0279(10) Uani 1.00 1 d .
C(23) C 0.2984(3) 0.5280(5) -0.2340(2) 0.0425(14) Uani 1.00 1 d .
C(24) C 0.3693(2) 0.4767(5) -0.2017(2) 0.0416(14) Uani 1.00 1 d .
C(25) C 0.2317(2) 0.5630(4) -0.13314(17) 0.0240(10) Uani 1.00 1 d .
C(26) C 0.2748(2) 0.4525(4) -0.11448(17) 0.0249(10) Uani 1.00 1 d .
C(27) C 0.1848(2) 0.5239(4) -0.03577(16) 0.0236(9) Uani 1.00 1 d .
C(28) C 0.1439(2) 0.5229(4) 0.01111(16) 0.0230(9) Uani 1.00 1 d .
C(29) C 0.0464(2) 0.5726(4) 0.08930(16) 0.0210(9) Uani 1.00 1 d .
C(30) C 0.0888(2) 0.4596(4) 0.10494(16) 0.0217(9) Uani 1.00 1 d .
C(31) C -0.0017(4) 0.6124(6) 0.1934(2) 0.0287(17) Uani 0.70 1 d P
C(32) C -0.0028(4) 0.4547(6) 0.1994(2) 0.0253(16) Uani 0.70 1 d P
C(33) C -0.0294(3) 0.6834(6) 0.4742(2) 0.038(4) Uiso 0.50 1 d P
C(34) C 0.0440(11) 0.488(2) 0.2048(5) 0.040(5) Uani 0.30 1 d P
C(35) C -0.0353(9) 0.542(2) 0.1836(6) 0.036(4) Uani 0.30 1 d P
H(1) H 0.5073 0.4919 0.3021 0.026 Uiso 1.00 1 c R
H(2) H 0.7633 0.7903 0.2867 0.029 Uiso 0.50 1 c R
H(3) H 0.7866 0.8594 0.3757 0.028 Uiso 0.50 1 c R
H(4) H 0.7857 1.2205 0.3140 0.027 Uiso 1.00 1 c R
H(5) H 0.3027 0.7446 0.2844 0.024 Uiso 0.50 1 c R
H(6) H 0.3286 0.6741 0.3731 0.024 Uiso 0.50 1 c R
H(7) H 0.5875 0.4170 0.4504 0.075 Uiso 1.00 1 c R
H(8) H 0.5714 0.4888 0.5385 0.069 Uiso 1.00 1 c R
H(9) H 0.6665 0.6377 0.5797 0.070 Uiso 1.00 1 c R
H(10) H 0.7796 0.7048 0.5293 0.107 Uiso 1.00 1 c R
H(11) H 0.7964 0.6153 0.4424 0.077 Uiso 1.00 1 c R
H(12) H 0.6960 0.4562 0.3997 0.043 Uiso 1.00 1 c R
H(13) H 0.2672 0.4274 0.1717 0.031 Uiso 1.00 1 c R
H(14) H 0.2468 0.5502 0.2097 0.031 Uiso 1.00 1 c R
H(15) H 0.3488 0.4367 0.2525 0.034 Uiso 1.00 1 c R
H(16) H 0.3883 0.5696 0.2292 0.034 Uiso 1.00 1 c R
H(17) H 0.2695 0.4492 -0.2473 0.051 Uiso 1.00 1 c R
H(18) H 0.3179 0.5803 -0.2636 0.051 Uiso 1.00 1 c R
H(19) H 0.3955 0.5553 -0.1861 0.050 Uiso 1.00 1 c R
H(20) H 0.4047 0.4314 -0.2256 0.050 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C(18) S(1) C(19) 95.70(18) yes . .
C(18) S(2) C(20) 95.23(18) yes . .
C(19) S(3) C(21) 99.60(19) yes . .
C(20) S(4) C(22) 102.35(19) yes . .
C(23) S(5) C(25) 102.6(2) yes . .
C(24) S(6) C(26) 100.3(2) yes . .
C(25) S(7) C(27) 95.07(19) yes . .
C(26) S(8) C(27) 95.35(19) yes . .
C(28) S(9) C(29) 95.43(18) yes . .
C(28) S(10) C(30) 95.58(19) yes . .
C(29) S(11) C(31) 100.5(2) yes . .
C(29) S(11) C(35) 99.1(5) yes . .
C(31) S(11) C(35) 28.3(5) yes . .
C(30) S(12) C(32) 102.2(2) yes . .
C(30) S(12) C(34) 99.9(6) yes . .
C(32) S(12) C(34) 26.9(7) yes . .
O(13) O(14) O(15) 135.7(10) yes . .
O(13) O(14) C(33) 135.7(10) yes . .
O(15) O(14) C(33) 0.0(4) yes . .
C(13) N(1) C(17) 121.3(4) yes . .
C(2) C(1) C(6) 119.1(3) yes . .
C(2) C(1) C(7) 121.5(3) yes . .
C(6) C(1) C(7) 119.3(2) yes . .
C(1) C(2) C(3) 120.8(3) yes . .
C(1) C(2) C(8) 119.7(3) yes . .
C(3) C(2) C(8) 119.5(2) yes . .
C(2) C(3) C(4) 119.3(2) yes . .
C(2) C(3) C(9) 119.0(2) yes . .
C(4) C(3) C(9) 121.7(3) yes . .
C(3) C(4) C(5) 120.3(3) yes . .
C(3) C(4) C(10) 120.3(2) yes . .
C(5) C(4) C(10) 119.4(2) yes . .
C(4) C(5) C(6) 119.4(2) yes . .
C(4) C(5) C(11) 119.3(2) yes . .
C(6) C(5) C(11) 121.2(2) yes . .
C(1) C(6) C(5) 121.0(2) yes . .
C(1) C(6) C(12) 119.4(3) yes . .
C(5) C(6) C(12) 119.5(2) yes . .
O(7) C(7) O(8) 126.7(3) yes . .
O(7) C(7) C(1) 115.3(3) yes . .
O(8) C(7) C(1) 118.1(3) yes . .
O(5) C(8) O(6) 125.4(3) yes . .
O(5) C(8) C(2) 116.5(3) yes . .
O(6) C(8) C(2) 118.1(3) yes . .
O(3) C(9) O(4) 126.7(3) yes . .
O(3) C(9) C(3) 115.3(2) yes . .
O(4) C(9) C(3) 118.0(3) yes . .
O(1) C(10) O(2) 126.6(3) yes . .
O(1) C(10) C(4) 113.8(2) yes . .
O(2) C(10) C(4) 119.6(3) yes . .
O(11) C(11) O(12) 126.5(3) yes . .
O(11) C(11) C(5) 114.4(3) yes . .
O(12) C(11) C(5) 119.1(3) yes . .
O(9) C(12) O(10) 125.7(3) yes . .
O(9) C(12) C(6) 116.9(3) yes . .
O(10) C(12) C(6) 117.4(3) yes . .
N(1) C(13) C(14) 120.5(5) yes . .
C(13) C(14) C(15) 120.5(5) yes . .
C(14) C(15) C(16) 117.5(5) yes . .
C(15) C(16) C(17) 120.1(6) yes . .
N(1) C(17) C(16) 120.0(6) yes . .
S(1) C(18) S(2) 115.2(2) yes . .
S(1) C(18) C(18) 123.3(3) yes . 3_665
S(2) C(18) C(18) 121.5(3) yes . 3_665
S(1) C(19) S(3) 114.9(2) yes . .
S(1) C(19) C(20) 117.1(3) yes . .
S(3) C(19) C(20) 127.9(3) yes . .
S(2) C(20) S(4) 114.5(2) yes . .
S(2) C(20) C(19) 116.6(2) yes . .
S(4) C(20) C(19) 128.9(3) yes . .
S(3) C(21) C(22) 113.0(2) yes . .
S(4) C(22) C(21) 112.0(2) yes . .
S(5) C(23) C(24) 115.3(3) yes . .
S(6) C(24) C(23) 116.0(3) yes . .
S(5) C(25) S(7) 114.2(2) yes . .
S(5) C(25) C(26) 129.1(3) yes . .
S(7) C(25) C(26) 116.7(3) yes . .
S(6) C(26) S(8) 115.4(2) yes . .
S(6) C(26) C(25) 127.3(3) yes . .
S(8) C(26) C(25) 117.2(3) yes . .
S(7) C(27) S(8) 115.0(2) yes . .
S(7) C(27) C(28) 123.8(3) yes . .
S(8) C(27) C(28) 121.1(3) yes . .
S(9) C(28) S(10) 114.6(2) yes . .
S(9) C(28) C(27) 123.2(3) yes . .
S(10) C(28) C(27) 122.1(3) yes . .
S(9) C(29) S(11) 114.9(2) yes . .
S(9) C(29) C(30) 116.8(3) yes . .
S(11) C(29) C(30) 128.3(3) yes . .
S(10) C(30) S(12) 114.1(2) yes . .
S(10) C(30) C(29) 117.4(3) yes . .
S(12) C(30) C(29) 128.4(3) yes . .
S(11) C(31) C(32) 109.5(4) yes . .
S(11) C(31) C(34) 120.5(7) yes . .
S(11) C(31) C(35) 78.1(11) yes . .
C(32) C(31) C(34) 33.1(8) yes . .
C(32) C(31) C(35) 43.6(12) yes . .
C(34) C(31) C(35) 75.7(14) yes . .
S(12) C(32) C(31) 113.3(4) yes . .
S(12) C(32) C(34) 62.9(13) yes . .
S(12) C(32) C(35) 124.8(9) yes . .
C(31) C(32) C(34) 68.0(14) yes . .
C(31) C(32) C(35) 35.6(10) yes . .
C(34) C(32) C(35) 102.2(17) yes . .
S(12) C(34) C(31) 132.4(10) yes . .
S(12) C(34) C(32) 90.3(15) yes . .
S(12) C(34) C(35) 112.6(12) yes . .
C(31) C(34) C(32) 78.8(14) yes . .
C(31) C(34) C(35) 35.7(9) yes . .
C(32) C(34) C(35) 44.2(12) yes . .
S(11) C(35) C(31) 73.6(12) yes . .
S(11) C(35) C(32) 136.8(12) yes . .
S(11) C(35) C(34) 115.0(11) yes . .
C(31) C(35) C(32) 100.8(14) yes . .
C(31) C(35) C(34) 68.6(13) yes . .
C(32) C(35) C(34) 33.6(9) yes . .
C(9) O(3) H(4) 124.8 no . 4_475
C(8) O(5) H(5) 119.9 no . .
C(8) O(6) H(6) 119.9 no . .
C(7) O(7) H(1) 118.4 no . .
C(12) O(9) H(2) 119.9 no . .
C(12) O(10) H(3) 120.0 no . .
C(11) O(11) H(4) 121.8 no . .
C(13) N(1) H(12) 111.4 no . .
C(17) N(1) H(12) 127.2 no . .
N(1) C(13) H(7) 119.7 no . .
C(14) C(13) H(7) 119.8 no . .
C(13) C(14) H(8) 119.7 no . .
C(15) C(14) H(8) 119.8 no . .
C(14) C(15) H(9) 121.2 no . .
C(16) C(15) H(9) 121.3 no . .
C(15) C(16) H(10) 119.9 no . .
C(17) C(16) H(10) 119.9 no . .
N(1) C(17) H(11) 120.0 no . .
C(16) C(17) H(11) 120.0 no . .
S(3) C(21) H(13) 108.6 no . .
S(3) C(21) H(14) 108.6 no . .
C(22) C(21) H(13) 108.7 no . .
C(22) C(21) H(14) 108.5 no . .
H(13) C(21) H(14) 109.5 no . .
S(4) C(22) H(15) 108.8 no . .
S(4) C(22) H(16) 108.8 no . .
C(21) C(22) H(15) 108.8 no . .
C(21) C(22) H(16) 108.9 no . .
H(15) C(22) H(16) 109.5 no . .
S(5) C(23) H(17) 108.0 no . .
S(5) C(23) H(18) 108.0 no . .
C(24) C(23) H(17) 108.0 no . .
C(24) C(23) H(18) 108.0 no . .
H(17) C(23) H(18) 109.5 no . .
S(6) C(24) H(19) 107.8 no . .
S(6) C(24) H(20) 107.8 no . .
C(23) C(24) H(19) 107.8 no . .
C(23) C(24) H(20) 107.9 no . .
H(19) C(24) H(20) 109.5 no . .
O(9) H(2) H(5) 174.2 no . 4_565
O(3) H(4) O(11) 179.8 no 4_575 .
O(5) H(5) H(2) 166.5 no . 4_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
S(1) C(18) 1.726(4) yes .
S(1) C(19) 1.743(4) yes .
S(2) C(18) 1.742(3) yes .
S(2) C(20) 1.754(3) yes .
S(3) C(19) 1.743(4) yes .
S(3) C(21) 1.801(4) yes .
S(4) C(20) 1.745(3) yes .
S(4) C(22) 1.802(4) yes .
S(5) C(23) 1.804(5) yes .
S(5) C(25) 1.751(4) yes .
S(6) C(24) 1.780(5) yes .
S(6) C(26) 1.745(4) yes .
S(7) C(25) 1.754(4) yes .
S(7) C(27) 1.742(4) yes .
S(8) C(26) 1.740(4) yes .
S(8) C(27) 1.743(4) yes .
S(9) C(28) 1.749(4) yes .
S(9) C(29) 1.759(4) yes .
S(10) C(28) 1.748(4) yes .
S(10) C(30) 1.748(4) yes .
S(11) C(29) 1.741(4) yes .
S(11) C(31) 1.826(6) yes .
S(11) C(35) 1.862(17) yes .
S(12) C(30) 1.744(4) yes .
S(12) C(32) 1.877(7) yes .
S(12) C(34) 1.670(18) yes .
O(1) C(10) 1.283(4) yes .
O(2) C(10) 1.232(4) yes .
O(3) C(9) 1.269(4) yes .
O(4) C(9) 1.224(4) yes .
O(5) C(8) 1.264(4) yes .
O(6) C(8) 1.259(4) yes .
O(7) C(7) 1.280(4) yes .
O(8) C(7) 1.227(4) yes .
O(9) C(12) 1.258(4) yes .
O(10) C(12) 1.254(4) yes .
O(11) C(11) 1.286(4) yes .
O(12) C(11) 1.218(4) yes .
O(13) O(14) 1.145(15) yes .
O(14) O(15) 1.538(11) yes .
O(14) C(33) 1.538(11) yes .
N(1) C(13) 1.354(7) yes .
N(1) C(17) 1.322(7) yes .
C(1) C(2) 1.403(4) yes .
C(1) C(6) 1.398(4) yes .
C(1) C(7) 1.523(4) yes .
C(2) C(3) 1.409(4) yes .
C(2) C(8) 1.512(4) yes .
C(3) C(4) 1.403(4) yes .
C(3) C(9) 1.520(4) yes .
C(4) C(5) 1.408(4) yes .
C(4) C(10) 1.519(4) yes .
C(5) C(6) 1.403(4) yes .
C(5) C(11) 1.513(4) yes .
C(6) C(12) 1.511(4) yes .
C(13) C(14) 1.366(8) yes .
C(14) C(15) 1.383(8) yes .
C(15) C(16) 1.399(9) yes .
C(16) C(17) 1.392(9) yes .
C(18) C(18) 1.370(5) yes 3_665
C(19) C(20) 1.347(5) yes .
C(21) C(22) 1.534(5) yes .
C(23) C(24) 1.492(7) yes .
C(25) C(26) 1.355(5) yes .
C(27) C(28) 1.358(5) yes .
C(29) C(30) 1.346(5) yes .
C(31) C(32) 1.523(9) yes .
C(31) C(34) 1.44(2) yes .
C(31) C(35) 0.90(2) yes .
C(32) C(34) 0.85(2) yes .
C(32) C(35) 1.07(2) yes .
C(34) C(35) 1.50(2) yes .
O(3) H(4) 1.225 no 4_475
O(5) H(5) 0.950 no .
O(6) H(6) 0.950 no .
O(7) H(1) 1.251 no .
O(9) H(2) 0.950 no .
O(10) H(3) 0.950 no .
O(11) H(4) 1.233 no .
N(1) H(12) 1.128 no .
C(13) H(7) 0.950 no .
C(14) H(8) 0.950 no .
C(15) H(9) 0.950 no .
C(16) H(10) 0.950 no .
C(17) H(11) 0.950 no .
C(21) H(13) 0.950 no .
C(21) H(14) 0.950 no .
C(22) H(15) 0.950 no .
C(22) H(16) 0.950 no .
C(23) H(17) 0.950 no .
C(23) H(18) 0.950 no .
C(24) H(19) 0.950 no .
C(24) H(20) 0.950 no .
H(2) H(5) 0.739 no 4_565
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_3
_geom_torsion_site_symmetry_4
C(18) S(1) C(19) S(3) 176.4(2) . .
C(18) S(1) C(19) C(20) -1.5(3) . .
C(19) S(1) C(18) S(2) 3.6(2) . .
C(19) S(1) C(18) C(18) -177.7(3) . 3_665
C(18) S(2) C(20) S(4) -177.5(2) . .
C(18) S(2) C(20) C(19) 3.1(3) . .
C(20) S(2) C(18) S(1) -4.0(2) . .
C(20) S(2) C(18) C(18) 177.3(3) . 3_665
C(19) S(3) C(21) C(22) 55.3(3) . .
C(21) S(3) C(19) S(1) 161.8(2) . .
C(21) S(3) C(19) C(20) -20.5(4) . .
C(20) S(4) C(22) C(21) 43.9(3) . .
C(22) S(4) C(20) S(2) 170.7(2) . .
C(22) S(4) C(20) C(19) -9.9(4) . .
C(23) S(5) C(25) S(7) -179.0(2) . .
C(23) S(5) C(25) C(26) -0.0(4) . .
C(25) S(5) C(23) C(24) -35.1(4) . .
C(24) S(6) C(26) S(8) -159.7(2) . .
C(24) S(6) C(26) C(25) 17.0(4) . .
C(26) S(6) C(24) C(23) -52.7(4) . .
C(25) S(7) C(27) S(8) 7.9(2) . .
C(25) S(7) C(27) C(28) -173.0(3) . .
C(27) S(7) C(25) S(5) 173.5(2) . .
C(27) S(7) C(25) C(26) -5.6(3) . .
C(26) S(8) C(27) S(7) -7.4(2) . .
C(26) S(8) C(27) C(28) 173.5(3) . .
C(27) S(8) C(26) S(6) -179.4(2) . .
C(27) S(8) C(26) C(25) 3.6(3) . .
C(28) S(9) C(29) S(11) -178.8(2) . .
C(28) S(9) C(29) C(30) 3.4(3) . .
C(29) S(9) C(28) S(10) -4.3(2) . .
C(29) S(9) C(28) C(27) 177.9(3) . .
C(28) S(10) C(30) S(12) -179.6(2) . .
C(28) S(10) C(30) C(29) -1.6(3) . .
C(30) S(10) C(28) S(9) 3.8(2) . .
C(30) S(10) C(28) C(27) -178.4(3) . .
C(29) S(11) C(31) C(32) -59.1(5) . .
C(29) S(11) C(31) C(34) -24.4(10) . .
C(29) S(11) C(31) C(35) -89.8(12) . .
C(31) S(11) C(29) S(9) -152.4(2) . .
C(31) S(11) C(29) C(30) 25.2(4) . .
C(29) S(11) C(35) C(31) 95.2(11) . .
C(29) S(11) C(35) C(32) 7(2) . .
C(29) S(11) C(35) C(34) 39.2(14) . .
C(35) S(11) C(29) S(9) 178.9(5) . .
C(35) S(11) C(29) C(30) -3.5(6) . .
C(31) S(11) C(35) C(32) -88(2) . .
C(31) S(11) C(35) C(34) -56.1(12) . .
C(35) S(11) C(31) C(32) 30.7(12) . .
C(35) S(11) C(31) C(34) 65.3(15) . .
C(30) S(12) C(32) C(31) -40.6(5) . .
C(30) S(12) C(32) C(34) -87.8(13) . .
C(30) S(12) C(32) C(35) -1.7(13) . .
C(32) S(12) C(30) S(10) -178.1(2) . .
C(32) S(12) C(30) C(29) 4.2(4) . .
C(30) S(12) C(34) C(31) 22.5(18) . .
C(30) S(12) C(34) C(32) 97.5(12) . .
C(30) S(12) C(34) C(35) 58.3(13) . .
C(34) S(12) C(30) S(10) 154.7(6) . .
C(34) S(12) C(30) C(29) -23.1(7) . .
C(32) S(12) C(34) C(31) -75.0(17) . .
C(32) S(12) C(34) C(35) -39.2(11) . .
C(34) S(12) C(32) C(31) 47.3(13) . .
C(34) S(12) C(32) C(35) 86.2(18) . .
C(13) N(1) C(17) C(16) 0.8(9) . .
C(17) N(1) C(13) C(14) -3.3(9) . .
C(2) C(1) C(6) C(5) 0.6(5) . .
C(2) C(1) C(6) C(12) -179.8(3) . .
C(6) C(1) C(2) C(3) 0.0(4) . .
C(6) C(1) C(2) C(8) -179.8(3) . .
C(2) C(1) C(7) O(7) 36.2(4) . .
C(2) C(1) C(7) O(8) -144.6(3) . .
C(7) C(1) C(2) C(3) 178.0(3) . .
C(7) C(1) C(2) C(8) -1.8(5) . .
C(6) C(1) C(7) O(7) -145.8(3) . .
C(6) C(1) C(7) O(8) 33.4(5) . .
C(7) C(1) C(6) C(5) -177.4(3) . .
C(7) C(1) C(6) C(12) 2.2(5) . .
C(1) C(2) C(3) C(4) -0.6(5) . .
C(1) C(2) C(3) C(9) -179.7(3) . .
C(1) C(2) C(8) O(5) -106.5(3) . .
C(1) C(2) C(8) O(6) 74.0(4) . .
C(3) C(2) C(8) O(5) 73.7(4) . .
C(3) C(2) C(8) O(6) -105.8(3) . .
C(8) C(2) C(3) C(4) 179.1(3) . .
C(8) C(2) C(3) C(9) 0.0(4) . .
C(2) C(3) C(4) C(5) 0.7(4) . .
C(2) C(3) C(4) C(10) -178.7(3) . .
C(2) C(3) C(9) O(3) -145.6(3) . .
C(2) C(3) C(9) O(4) 33.4(5) . .
C(4) C(3) C(9) O(3) 35.4(4) . .
C(4) C(3) C(9) O(4) -145.7(3) . .
C(9) C(3) C(4) C(5) 179.7(3) . .
C(9) C(3) C(4) C(10) 0.3(4) . .
C(3) C(4) C(5) C(6) -0.1(3) . .
C(3) C(4) C(5) C(11) -177.9(3) . .
C(3) C(4) C(10) O(1) -110.1(3) . .
C(3) C(4) C(10) O(2) 71.3(4) . .
C(5) C(4) C(10) O(1) 70.5(4) . .
C(5) C(4) C(10) O(2) -108.1(3) . .
C(10) C(4) C(5) C(6) 179.3(3) . .
C(10) C(4) C(5) C(11) 1.5(4) . .
C(4) C(5) C(6) C(1) -0.6(5) . .
C(4) C(5) C(6) C(12) 179.8(3) . .
C(4) C(5) C(11) O(11) -134.8(3) . .
C(4) C(5) C(11) O(12) 45.4(4) . .
C(6) C(5) C(11) O(11) 47.4(4) . .
C(6) C(5) C(11) O(12) -132.4(3) . .
C(11) C(5) C(6) C(1) 177.2(3) . .
C(11) C(5) C(6) C(12) -2.4(5) . .
C(1) C(6) C(12) O(9) 68.4(4) . .
C(1) C(6) C(12) O(10) -113.2(3) . .
C(5) C(6) C(12) O(9) -112.0(3) . .
C(5) C(6) C(12) O(10) 66.3(4) . .
N(1) C(13) C(14) C(15) 3.2(9) . .
C(13) C(14) C(15) C(16) -0.8(9) . .
C(14) C(15) C(16) C(17) -1.6(10) . .
C(15) C(16) C(17) N(1) 1.7(10) . .
S(1) C(18) C(18) S(2) 1.4(5) 3_665 3_665
S(2) C(18) C(18) S(1) -1.4(5) 3_665 3_665
S(1) C(19) C(20) S(2) -1.1(4) . .
S(1) C(19) C(20) S(4) 179.5(2) . .
S(3) C(19) C(20) S(2) -178.7(2) . .
S(3) C(19) C(20) S(4) 1.9(6) . .
S(3) C(21) C(22) S(4) -72.6(3) . .
S(5) C(23) C(24) S(6) 66.4(4) . .
S(5) C(25) C(26) S(6) 5.7(6) . .
S(5) C(25) C(26) S(8) -177.6(2) . .
S(7) C(25) C(26) S(6) -175.2(2) . .
S(7) C(25) C(26) S(8) 1.4(4) . .
S(7) C(27) C(28) S(9) -2.8(5) . .
S(7) C(27) C(28) S(10) 179.6(2) . .
S(8) C(27) C(28) S(9) 176.2(2) . .
S(8) C(27) C(28) S(10) -1.4(5) . .
S(9) C(29) C(30) S(10) -1.3(4) . .
S(9) C(29) C(30) S(12) 176.5(2) . .
S(11) C(29) C(30) S(10) -178.8(2) . .
S(11) C(29) C(30) S(12) -1.1(6) . .
S(11) C(31) C(32) S(12) 71.5(5) . .
S(11) C(31) C(32) C(34) 116.3(12) . .
S(11) C(31) C(32) C(35) -46.3(14) . .
S(11) C(31) C(34) S(12) 1.2(15) . .
S(11) C(31) C(34) C(32) -78.8(12) . .
S(11) C(31) C(34) C(35) -66.6(12) . .
S(11) C(31) C(35) C(32) 135.8(12) . .
S(11) C(31) C(35) C(34) 126.1(8) . .
C(32) C(31) C(34) S(12) 80.0(18) . .
C(32) C(31) C(34) C(35) 12.3(13) . .
C(34) C(31) C(32) S(12) -44.8(11) . .
C(34) C(31) C(32) C(35) -162.6(19) . .
C(32) C(31) C(35) S(11) -135.8(12) . .
C(32) C(31) C(35) C(34) -9.7(11) . .
C(35) C(31) C(32) S(12) 117.8(15) . .
C(35) C(31) C(32) C(34) 162.6(19) . .
C(34) C(31) C(35) S(11) -126.1(8) . .
C(34) C(31) C(35) C(32) 9.7(11) . .
C(35) C(31) C(34) S(12) 67.7(19) . .
C(35) C(31) C(34) C(32) -12.3(13) . .
S(12) C(32) C(34) C(31) 133.3(9) . .
S(12) C(32) C(34) C(35) 123.1(11) . .
S(12) C(32) C(35) S(11) -4(2) . .
S(12) C(32) C(35) C(31) -81.7(15) . .
S(12) C(32) C(35) C(34) -65.3(13) . .
C(31) C(32) C(34) S(12) -133.3(9) . .
C(31) C(32) C(34) C(35) -10.2(11) . .
C(31) C(32) C(35) S(11) 77(2) . .
C(31) C(32) C(35) C(34) 16.4(18) . .
C(34) C(32) C(35) S(11) 61(2) . .
C(34) C(32) C(35) C(31) -16.4(18) . .
C(35) C(32) C(34) S(12) -123.1(11) . .
C(35) C(32) C(34) C(31) 10.2(11) . .
S(12) C(34) C(35) S(11) -73.5(17) . .
S(12) C(34) C(35) C(31) -132.2(14) . .
S(12) C(34) C(35) C(32) 65.1(15) . .
C(31) C(34) C(35) S(11) 58.8(12) . .
C(31) C(34) C(35) C(32) -162.6(19) . .
C(32) C(34) C(35) S(11) -138.6(18) . .
C(32) C(34) C(35) C(31) 162.6(19) . .
