#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:37:21 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177898 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055160.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_7055160
loop_
_publ_author_name
'Botha, F.'
'Eigner, V.'
'Dvořáková, H.'
'Lhoták, P.'
_publ_section_title
;
 Arylation of thiacalix[4]arenes using organomercurial intermediates
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              1104
_journal_paper_doi               10.1039/C5NJ02427G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C72 H78 O8 S8'
_chemical_formula_sum            'C72 H78 O8 S8'
_chemical_formula_weight         1327.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-11-03 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.901(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.3452(6)
_cell_length_b                   9.1412(3)
_cell_length_c                   19.3696(7)
_cell_measurement_reflns_used    8072
_cell_measurement_temperature    200
_cell_measurement_theta_max      76
_cell_measurement_theta_min      5
_cell_volume                     3407.1(2)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21605
_diffrn_reflns_theta_full        68.953
_diffrn_reflns_theta_max         77.476
_diffrn_reflns_theta_min         4.590
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.860
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6871
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.0018180
_refine_ls_shift/su_mean         0.0000551
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 869. 0.142E+04 819. 309. 60.7 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1804
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1804
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5216
_reflns_number_total             6896
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.85
_oxford_diffrn_Wilson_scale      0.24
_oxford_refine_ls_r_factor_ref   0.0826
_oxford_refine_ls_scale          1.674(11)
_oxford_reflns_number_all        6871
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            c5nj02427g2.cif
_cod_data_source_block           13
_cod_depositor_comments
'Adding full bibliography for 7055158--7055162.cif.'
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7055160
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 302,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) H   ( 323,X'S) 
CONTINUE C   ( 132,X'S) H   (1321,X'S) H   (1323,X'S) H   (1322,X'S) 
RIDE C   ( 130,X'S) H   (1302,X'S) H   (1301,X'S) 
RIDE C   ( 131,X'S) H   (1312,X'S) H   (1311,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 363,X'S) H   ( 362,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 392,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 403,X'S) H   ( 402,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 432,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 443,X'S) H   ( 442,X'S) H   ( 441,X'S) 
CONTINUE C   ( 144,X'S) H   (1442,X'S) H   (1441,X'S) H   (1443,X'S) 
RIDE C   ( 142,X'S) H   (1422,X'S) H   (1421,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.441000 , 0.005000 = O(29) TO C(30) 
DISTANCE 1.525000 , 0.005000 = C(30) TO C(31) 
DISTANCE 1.539000 , 0.005000 = C(31) TO C(32) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(30) TO C(31) 
ANGLE 109.000000 , 1.000000 = C(30) TO C(31) TO C(32) 
DISTANCE 1.441000 , 0.005000 = O(29) TO C(130) 
DISTANCE 1.525000 , 0.005000 = C(130) TO C(131) 
DISTANCE 1.539000 , 0.005000 = C(131) TO C(132) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(130) TO C(131) 
ANGLE 109.000000 , 1.000000 = C(130) TO C(131) TO C(132) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(30) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(31) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(130) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(131) 
U(IJ)'S  0.0, 0.001000 = C(32) TO C(132) 
DISTANCE 1.441000 , 0.005000 = O(41) TO C(42) 
DISTANCE 1.525000 , 0.005000 = C(42) TO C(43) 
DISTANCE 1.539000 , 0.005000 = C(43) TO C(44) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(42) TO C(43) 
ANGLE 109.000000 , 1.000000 = C(42) TO C(43) TO C(44) 
DISTANCE 1.441000 , 0.005000 = O(41) TO C(142) 
DISTANCE 1.525000 , 0.005000 = C(142) TO C(143) 
DISTANCE 1.539000 , 0.005000 = C(143) TO C(144) 
ANGLE 109.000000 , 1.000000 = O(41) TO C(142) TO C(143) 
ANGLE 109.000000 , 1.000000 = C(142) TO C(143) TO C(144) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(42) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(43) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(142) 
U(IJ)'S  0.0, 0.010000 = O(41) TO C(143) 
U(IJ)'S  0.0, 0.001000 = C(42) TO C(142) 
U(IJ)'S  0.0, 0.001000 = C(44) TO C(144) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11938(17) 0.5471(4) 0.65476(19) 0.0400 1.0000 Uani . . . .
S2 S 0.04939(5) 0.53605(11) 0.58728(6) 0.0518 1.0000 Uani . . . .
C3 C 0.06549(18) 0.6991(4) 0.54201(19) 0.0410 1.0000 Uani . . . .
C4 C 0.01628(17) 0.8096(4) 0.53678(19) 0.0399 1.0000 Uani . . . .
C5 C 0.02658(16) 0.9407(4) 0.50264(18) 0.0372 1.0000 Uani . . . .
C6 C 0.09051(17) 0.9583(4) 0.47578(19) 0.0419 1.0000 Uani . . . .
C7 C 0.14036(17) 0.8487(4) 0.48023(18) 0.0421 1.0000 Uani . . . .
S8 S 0.22181(4) 0.88185(13) 0.44833(5) 0.0494 1.0000 Uani . . . .
C9 C 0.27581(17) 0.8664(4) 0.52812(18) 0.0364 1.0000 Uani . . . .
C10 C 0.25911(19) 0.9442(4) 0.5858(2) 0.0432 1.0000 Uani . . . .
C11 C 0.2997(2) 0.9308(4) 0.6484(2) 0.0454 1.0000 Uani . . . .
C12 C 0.35794(18) 0.8428(4) 0.65385(19) 0.0418 1.0000 Uani . . . .
C13 C 0.37561(16) 0.7663(4) 0.59644(17) 0.0340 1.0000 Uani . . . .
S14 S 0.45005(4) 0.65010(10) 0.60430(5) 0.0404 1.0000 Uani . . . .
C15 C 0.43244(17) 0.5490(4) 0.67893(17) 0.0379 1.0000 Uani . . . .
C16 C 0.47734(19) 0.5571(5) 0.7395(2) 0.0478 1.0000 Uani . . . .
C17 C 0.4637(2) 0.4779(5) 0.7974(2) 0.0528 1.0000 Uani . . . .
C18 C 0.4033(2) 0.3975(5) 0.7964(2) 0.0508 1.0000 Uani . . . .
C19 C 0.35740(18) 0.3898(4) 0.73659(19) 0.0412 1.0000 Uani . . . .
S20 S 0.27767(5) 0.29202(11) 0.73787(6) 0.0493 1.0000 Uani . . . .
C21 C 0.21843(18) 0.4399(4) 0.72090(18) 0.0406 1.0000 Uani . . . .
C22 C 0.2298(2) 0.5705(5) 0.7568(2) 0.0508 1.0000 Uani . . . .
C23 C 0.1866(2) 0.6884(5) 0.7415(2) 0.0543 1.0000 Uani . . . .
C24 C 0.1319(2) 0.6779(4) 0.6902(2) 0.0492 1.0000 Uani . . . .
C25 C 0.12716(17) 0.7155(4) 0.51135(18) 0.0398 1.0000 Uani . . . .
C26 C 0.33433(15) 0.7765(4) 0.53303(16) 0.0323 1.0000 Uani . . . .
C27 C 0.37360(17) 0.4594(4) 0.67628(17) 0.0370 1.0000 Uani . . . .
C28 C 0.16186(18) 0.4261(4) 0.67095(18) 0.0374 1.0000 Uani . . . .
O29 O 0.17551(14) 0.6069(3) 0.51757(15) 0.0541 1.0000 Uani D U . .
C30 C 0.1938(4) 0.5355(6) 0.4560(3) 0.0732 0.7228 Uani D U 1 1
C31 C 0.1540(4) 0.3934(8) 0.4465(4) 0.0854 0.7228 Uani D U 1 1
C32 C 0.1762(5) 0.3073(8) 0.3845(4) 0.1112 0.7228 Uani D U 1 1
C130 C 0.1533(7) 0.4712(10) 0.4844(6) 0.0594 0.2772 Uani D U 1 2
C131 C 0.1672(12) 0.4841(11) 0.4087(6) 0.0863 0.2772 Uani D U 1 2
C132 C 0.1604(5) 0.3343(8) 0.3723(4) 0.1112 0.2772 Uani D U 1 2
O33 O 0.34920(12) 0.6926(3) 0.47784(12) 0.0375 1.0000 Uani . . . .
C34 C 0.3916(2) 0.7601(5) 0.4308(2) 0.0526 1.0000 Uani . . . .
C35 C 0.4131(2) 0.6459(6) 0.3820(2) 0.0610 1.0000 Uani . . . .
C36 C 0.3547(3) 0.5682(7) 0.3418(3) 0.0824 1.0000 Uani . . . .
O37 O 0.33033(13) 0.4515(3) 0.61628(13) 0.0454 1.0000 Uani . . . .
C38 C 0.3323(3) 0.3138(6) 0.5798(3) 0.0760 1.0000 Uani . . . .
C39 C 0.3908(4) 0.3034(7) 0.5359(4) 0.0938 1.0000 Uani . . . .
C40 C 0.3946(4) 0.1632(8) 0.4988(4) 0.1036 1.0000 Uani . . . .
O41 O 0.15007(14) 0.2980(3) 0.63338(15) 0.0516 1.0000 Uani D U . .
C42 C 0.1193(2) 0.1762(5) 0.6651(3) 0.0573 0.8173 Uani D U 2 1
C43 C 0.0447(3) 0.2043(6) 0.6776(4) 0.0701 0.8173 Uani D U 2 1
C44 C 0.0137(3) 0.0649(6) 0.7073(4) 0.0843 0.8173 Uani D U 2 1
C142 C 0.0864(5) 0.229(2) 0.6495(13) 0.0574 0.1827 Uani D U 2 2
C143 C 0.1001(5) 0.092(2) 0.6937(14) 0.0672 0.1827 Uani D U 2 2
C144 C 0.0312(3) 0.0285(6) 0.7135(4) 0.0842 0.1827 Uani D U 2 2
H41 H -0.0261 0.7956 0.5559 0.0548 1.0000 Uiso R . . .
H61 H 0.0987 1.0476 0.4533 0.0536 1.0000 Uiso R . . .
H101 H 0.2197 1.0055 0.5819 0.0565 1.0000 Uiso R . . .
H111 H 0.2883 0.9836 0.6882 0.0540 1.0000 Uiso R . . .
H121 H 0.3865 0.8355 0.6963 0.0588 1.0000 Uiso R . . .
H161 H 0.5175 0.6149 0.7410 0.0585 1.0000 Uiso R . . .
H171 H 0.4956 0.4786 0.8377 0.0676 1.0000 Uiso R . . .
H181 H 0.3918 0.3483 0.8368 0.0656 1.0000 Uiso R . . .
H221 H 0.2671 0.5772 0.7916 0.0667 1.0000 Uiso R . . .
H231 H 0.1959 0.7776 0.7653 0.0635 1.0000 Uiso R . . .
H241 H 0.1022 0.7592 0.6800 0.0664 1.0000 Uiso R . . .
H302 H 0.2435 0.5132 0.4602 0.0925 0.7228 Uiso R . 1 1
H301 H 0.1817 0.5976 0.4151 0.0922 0.7228 Uiso R . 1 1
H311 H 0.1660 0.3344 0.4886 0.1083 0.7228 Uiso R . 1 1
H312 H 0.1038 0.4151 0.4403 0.1082 0.7228 Uiso R . 1 1
H322 H 0.1452 0.2263 0.3729 0.1671 0.7228 Uiso R . 1 1
H321 H 0.2233 0.2718 0.3949 0.1671 0.7228 Uiso R . 1 1
H323 H 0.1747 0.3730 0.3452 0.1671 0.7228 Uiso R . 1 1
H1302 H 0.1827 0.3922 0.5042 0.0751 0.2772 Uiso R . 1 2
H1301 H 0.1049 0.4521 0.4917 0.0750 0.2772 Uiso R . 1 2
H1312 H 0.2103 0.5352 0.4021 0.1011 0.2772 Uiso R . 1 2
H1311 H 0.1279 0.5398 0.3871 0.1011 0.2772 Uiso R . 1 2
H1321 H 0.1800 0.3432 0.3288 0.1540 0.2772 Uiso R . 1 2
H1323 H 0.1886 0.2695 0.4025 0.1541 0.2772 Uiso R . 1 2
H1322 H 0.1137 0.2967 0.3641 0.1540 0.2772 Uiso R . 1 2
H341 H 0.4346 0.8003 0.4569 0.0721 1.0000 Uiso R . . .
H342 H 0.3643 0.8358 0.4037 0.0728 1.0000 Uiso R . . .
H352 H 0.4416 0.5729 0.4096 0.0837 1.0000 Uiso R . . .
H351 H 0.4415 0.6910 0.3487 0.0833 1.0000 Uiso R . . .
H361 H 0.3733 0.4999 0.3106 0.1280 1.0000 Uiso R . . .
H363 H 0.3277 0.5171 0.3737 0.1282 1.0000 Uiso R . . .
H362 H 0.3267 0.6425 0.3167 0.1284 1.0000 Uiso R . . .
H381 H 0.3379 0.2318 0.6140 0.0958 1.0000 Uiso R . . .
H382 H 0.2889 0.3028 0.5482 0.0951 1.0000 Uiso R . . .
H392 H 0.4342 0.3155 0.5664 0.1313 1.0000 Uiso R . . .
H391 H 0.3851 0.3825 0.5023 0.1318 1.0000 Uiso R . . .
H403 H 0.4341 0.1649 0.4708 0.1572 1.0000 Uiso R . . .
H402 H 0.4008 0.0839 0.5329 0.1573 1.0000 Uiso R . . .
H401 H 0.3502 0.1494 0.4691 0.1573 1.0000 Uiso R . . .
H421 H 0.1463 0.1581 0.7106 0.0753 0.8173 Uiso R . 2 1
H422 H 0.1197 0.0884 0.6349 0.0753 0.8173 Uiso R . 2 1
H432 H 0.0453 0.2841 0.7119 0.0901 0.8173 Uiso R . 2 1
H431 H 0.0178 0.2349 0.6338 0.0902 0.8173 Uiso R . 2 1
H443 H -0.0351 0.0754 0.7103 0.1449 0.8173 Uiso R . 2 1
H442 H 0.0359 0.0427 0.7531 0.1451 0.8173 Uiso R . 2 1
H441 H 0.0204 -0.0169 0.6774 0.1450 0.8173 Uiso R . 2 1
H1422 H 0.0529 0.2992 0.6637 0.0691 0.1827 Uiso R . 2 2
H1421 H 0.0680 0.1824 0.6062 0.0691 0.1827 Uiso R . 2 2
H1431 H 0.1191 0.1394 0.7366 0.0890 0.1827 Uiso R . 2 2
H1432 H 0.1329 0.0202 0.6799 0.0890 0.1827 Uiso R . 2 2
H1442 H 0.0412 -0.0598 0.7394 0.1450 0.1827 Uiso R . 2 2
H1441 H 0.0034 0.0913 0.7391 0.1450 0.1827 Uiso R . 2 2
H1443 H 0.0059 0.0044 0.6697 0.1450 0.1827 Uiso R . 2 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 C24 119.5(3) yes
S2 . C1 C28 120.3(3) yes
C24 . C1 C28 120.2(3) yes
C1 . S2 C3 98.96(16) yes
S2 . C3 C4 119.7(3) yes
S2 . C3 C25 120.2(3) yes
C4 . C3 C25 120.2(3) yes
C3 . C4 C5 122.1(3) yes
C3 . C4 H41 119.5 no
C5 . C4 H41 118.4 no
C5 2_576 C5 C4 121.8(4) yes
C5 2_576 C5 C6 121.4(4) yes
C4 . C5 C6 116.8(3) yes
C5 . C6 C7 121.9(3) yes
C5 . C6 H61 117.8 no
C7 . C6 H61 120.2 no
C6 . C7 S8 119.4(3) yes
C6 . C7 C25 120.1(3) yes
S8 . C7 C25 120.5(3) yes
C7 . S8 C9 98.45(16) yes
S8 . C9 C10 119.6(3) yes
S8 . C9 C26 120.4(3) yes
C10 . C9 C26 120.0(3) yes
C9 . C10 C11 120.1(3) yes
C9 . C10 H101 119.5 no
C11 . C10 H101 120.4 no
C10 . C11 C12 120.3(3) yes
C10 . C11 H111 120.4 no
C12 . C11 H111 119.2 no
C11 . C12 C13 120.0(3) yes
C11 . C12 H121 120.5 no
C13 . C12 H121 119.5 no
C12 . C13 S14 119.7(3) yes
C12 . C13 C26 120.4(3) yes
S14 . C13 C26 119.9(2) yes
C13 . S14 C15 99.13(15) yes
S14 . C15 C16 120.2(3) yes
S14 . C15 C27 119.8(2) yes
C16 . C15 C27 119.9(3) yes
C15 . C16 C17 120.2(4) yes
C15 . C16 H161 120.2 no
C17 . C16 H161 119.7 no
C16 . C17 C18 119.9(3) yes
C16 . C17 H171 120.3 no
C18 . C17 H171 119.7 no
C17 . C18 C19 120.5(4) yes
C17 . C18 H181 120.7 no
C19 . C18 H181 118.8 no
C18 . C19 S20 119.6(3) yes
C18 . C19 C27 119.8(4) yes
S20 . C19 C27 120.6(3) yes
C19 . S20 C21 99.09(17) yes
S20 . C21 C22 119.7(3) yes
S20 . C21 C28 120.3(3) yes
C22 . C21 C28 120.0(3) yes
C21 . C22 C23 120.3(4) yes
C21 . C22 H221 119.2 no
C23 . C22 H221 120.5 no
C22 . C23 C24 120.2(4) yes
C22 . C23 H231 119.3 no
C24 . C23 H231 120.4 no
C1 . C24 C23 120.0(4) yes
C1 . C24 H241 120.1 no
C23 . C24 H241 120.0 no
C3 . C25 C7 118.7(3) yes
C3 . C25 O29 119.6(3) yes
C7 . C25 O29 121.4(3) yes
C13 . C26 C9 119.1(3) yes
C13 . C26 O33 120.1(3) yes
C9 . C26 O33 120.7(3) yes
C15 . C27 C19 119.2(3) yes
C15 . C27 O37 119.3(3) yes
C19 . C27 O37 121.3(3) yes
C1 . C28 C21 119.2(3) yes
C1 . C28 O41 119.4(3) yes
C21 . C28 O41 121.2(3) yes
C25 . O29 C30 118.9(4) yes
C25 . O29 C130 114.6(7) yes
O29 . C30 C31 109.0(4) yes
O29 . C30 H302 110.5 no
C31 . C30 H302 108.4 no
O29 . C30 H301 110.4 no
C31 . C30 H301 108.8 no
H302 . C30 H301 109.8 no
C30 . C31 C32 110.8(5) yes
C30 . C31 H311 107.3 no
C32 . C31 H311 107.8 no
C30 . C31 H312 109.0 no
C32 . C31 H312 111.0 no
H311 . C31 H312 110.9 no
C31 . C32 H322 110.9 no
C31 . C32 H321 109.9 no
H322 . C32 H321 110.0 no
C31 . C32 H323 107.9 no
H322 . C32 H323 109.1 no
H321 . C32 H323 108.9 no
O29 . C130 C131 106.8(6) yes
O29 . C130 H1302 109.0 no
C131 . C130 H1302 106.4 no
O29 . C130 H1301 109.6 no
C131 . C130 H1301 114.9 no
H1302 . C130 H1301 110.0 no
C130 . C131 C132 110.9(6) yes
C130 . C131 H1312 113.6 no
C132 . C131 H1312 113.7 no
C130 . C131 H1311 104.1 no
C132 . C131 H1311 104.0 no
H1312 . C131 H1311 109.6 no
C131 . C132 H1321 107.6 no
C131 . C132 H1323 104.6 no
H1321 . C132 H1323 109.5 no
C131 . C132 H1322 115.4 no
H1321 . C132 H1322 109.4 no
H1323 . C132 H1322 110.1 no
C26 . O33 C34 115.8(3) yes
O33 . C34 C35 108.5(4) yes
O33 . C34 H341 109.9 no
C35 . C34 H341 107.7 no
O33 . C34 H342 109.4 no
C35 . C34 H342 108.7 no
H341 . C34 H342 112.5 no
C34 . C35 C36 114.7(4) yes
C34 . C35 H352 107.8 no
C36 . C35 H352 108.2 no
C34 . C35 H351 109.5 no
C36 . C35 H351 107.7 no
H352 . C35 H351 108.8 no
C35 . C36 H361 109.0 no
C35 . C36 H363 109.1 no
H361 . C36 H363 110.3 no
C35 . C36 H362 106.5 no
H361 . C36 H362 111.4 no
H363 . C36 H362 110.4 no
C27 . O37 C38 114.8(3) yes
O37 . C38 C39 113.2(5) yes
O37 . C38 H381 109.6 no
C39 . C38 H381 107.1 no
O37 . C38 H382 109.1 no
C39 . C38 H382 106.6 no
H381 . C38 H382 111.1 no
C38 . C39 C40 114.4(5) yes
C38 . C39 H392 107.6 no
C40 . C39 H392 108.0 no
C38 . C39 H391 107.1 no
C40 . C39 H391 109.1 no
H392 . C39 H391 110.5 no
C39 . C40 H403 109.6 no
C39 . C40 H402 108.8 no
H403 . C40 H402 109.6 no
C39 . C40 H401 108.1 no
H403 . C40 H401 111.1 no
H402 . C40 H401 109.6 no
C28 . O41 C42 119.1(3) yes
C28 . O41 C142 110.6(11) yes
O41 . C42 C43 112.5(3) yes
O41 . C42 H421 107.9 no
C43 . C42 H421 108.1 no
O41 . C42 H422 110.4 no
C43 . C42 H422 107.3 no
H421 . C42 H422 110.7 no
C42 . C43 C44 109.5(4) yes
C42 . C43 H432 106.8 no
C44 . C43 H432 109.7 no
C42 . C43 H431 109.7 no
C44 . C43 H431 111.2 no
H432 . C43 H431 109.8 no
C43 . C44 H443 111.3 no
C43 . C44 H442 111.3 no
H443 . C44 H442 108.1 no
C43 . C44 H441 109.6 no
H443 . C44 H441 108.0 no
H442 . C44 H441 108.4 no
O41 . C142 C143 112.0(7) yes
O41 . C142 H1422 112.5 no
C143 . C142 H1422 117.7 no
O41 . C142 H1421 104.4 no
C143 . C142 H1421 98.6 no
H1422 . C142 H1421 109.8 no
C142 . C143 C144 110.2(6) yes
C142 . C143 H1431 98.3 no
C144 . C143 H1431 102.5 no
C142 . C143 H1432 118.9 no
C144 . C143 H1432 114.7 no
H1431 . C143 H1432 109.7 no
C143 . C144 H1442 108.5 no
C143 . C144 H1441 116.6 no
H1442 . C144 H1441 109.0 no
C143 . C144 H1443 104.2 no
H1442 . C144 H1443 109.0 no
H1441 . C144 H1443 109.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 S2 . 1.786(4) yes
C1 C24 . 1.387(5) yes
C1 C28 . 1.395(5) yes
S2 C3 . 1.773(4) yes
C3 C4 . 1.384(5) yes
C3 C25 . 1.394(5) yes
C4 C5 . 1.393(5) yes
C4 H41 . 0.942 no
C5 C5 2_576 1.491(6) yes
C5 C6 . 1.399(5) yes
C6 C7 . 1.387(5) yes
C6 H61 . 0.947 no
C7 S8 . 1.777(4) yes
C7 C25 . 1.394(5) yes
S8 C9 . 1.780(4) yes
C9 C10 . 1.391(5) yes
C9 C26 . 1.394(4) yes
C10 C11 . 1.380(5) yes
C10 H101 . 0.943 no
C11 C12 . 1.379(5) yes
C11 H111 . 0.954 no
C12 C13 . 1.386(5) yes
C12 H121 . 0.945 no
C13 S14 . 1.783(3) yes
C13 C26 . 1.398(4) yes
S14 C15 . 1.778(4) yes
C15 C16 . 1.388(5) yes
C15 C27 . 1.399(5) yes
C16 C17 . 1.384(6) yes
C16 H161 . 0.938 no
C17 C18 . 1.380(6) yes
C17 H171 . 0.943 no
C18 C19 . 1.387(5) yes
C18 H181 . 0.948 no
C19 S20 . 1.785(4) yes
C19 C27 . 1.394(5) yes
S20 C21 . 1.781(4) yes
C21 C22 . 1.388(6) yes
C21 C28 . 1.390(5) yes
C22 C23 . 1.377(6) yes
C22 H221 . 0.939 no
C23 C24 . 1.379(6) yes
C23 H231 . 0.945 no
C24 H241 . 0.948 no
C25 O29 . 1.361(4) yes
C26 O33 . 1.370(4) yes
C27 O37 . 1.362(4) yes
C28 O41 . 1.385(4) yes
O29 C30 . 1.436(4) yes
O29 C130 . 1.442(5) yes
C30 C31 . 1.511(4) yes
C30 H302 . 0.977 no
C30 H301 . 0.984 no
C31 C32 . 1.535(4) yes
C31 H311 . 0.985 no
C31 H312 . 0.987 no
C32 H322 . 0.964 no
C32 H321 . 0.968 no
C32 H323 . 0.967 no
C130 C131 . 1.523(5) yes
C130 H1302 . 0.974 no
C130 H1301 . 0.976 no
C131 C132 . 1.539(5) yes
C131 H1312 . 0.975 no
C131 H1311 . 0.974 no
C132 H1321 . 0.963 no
C132 H1323 . 0.963 no
C132 H1322 . 0.964 no
O33 C34 . 1.426(4) yes
C34 C35 . 1.497(6) yes
C34 H341 . 0.998 no
C34 H342 . 0.988 no
C35 C36 . 1.486(7) yes
C35 H352 . 0.987 no
C35 H351 . 0.980 no
C36 H361 . 0.963 no
C36 H363 . 0.968 no
C36 H362 . 0.969 no
O37 C38 . 1.446(6) yes
C38 C39 . 1.488(8) yes
C38 H381 . 0.999 no
C38 H382 . 0.991 no
C39 C40 . 1.475(8) yes
C39 H392 . 0.981 no
C39 H391 . 0.972 no
C40 H403 . 0.981 no
C40 H402 . 0.980 no
C40 H401 . 0.992 no
O41 C42 . 1.431(4) yes
O41 C142 . 1.446(5) yes
C42 C43 . 1.509(4) yes
C42 H421 . 0.992 no
C42 H422 . 0.993 no
C43 C44 . 1.545(4) yes
C43 H432 . 0.986 no
C43 H431 . 0.990 no
C44 H443 . 0.958 no
C44 H442 . 0.966 no
C44 H441 . 0.962 no
C142 C143 . 1.526(5) yes
C142 H1422 . 0.969 no
C142 H1421 . 0.976 no
C143 C144 . 1.538(5) yes
C143 H1431 . 0.972 no
C143 H1432 . 0.970 no
C144 H1442 . 0.959 no
C144 H1441 . 0.960 no
C144 H1443 . 0.961 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C143 H421 C28 123.0(8) 1.098 2.594 3.323(8) yes
C43 H1422 C28 127.8(10) 0.926 2.397 3.053(8) yes
