#------------------------------------------------------------------------------
#$Date: 2016-01-01 10:52:16 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171865 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/36/7223655.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_7223655
loop_
_publ_author_name
'Pfeiffer, Constance R.'
'Feaster, Kyle A.'
'Dalgarno, Scott J.'
'Atwood, Jerry L.'
_publ_section_title
;
 Syntheses and characterization of aryl-substituted pyrogallol[4]arenes
 and resorcin[4]arenes
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              222
_journal_paper_doi               10.1039/C5CE01792K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C68 H72 O16, 12(C2 H6 O S)'
_chemical_formula_sum            'C92 H144 O28 S12'
_chemical_formula_weight         2082.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2015-06-05 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                110.429(4)
_cell_angle_beta                 109.634(4)
_cell_angle_gamma                92.886(5)
_cell_formula_units_Z            1
_cell_length_a                   13.5643(10)
_cell_length_b                   14.1911(11)
_cell_length_c                   15.9372(12)
_cell_measurement_reflns_used    8369
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.2
_cell_volume                     2658.4(4)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36332
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         10615
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+8.6547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                6821
_reflns_number_total             10615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01792k2.cif
_cod_data_source_block           Cocrystal5
_cod_original_cell_volume        2658.4(3)
_cod_database_code               7223655
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
S1E S 0.58875(11) 0.67665(9) 0.39702(8) 0.0263(3) Uani 1 1 d D . .
S1F S 0.74674(11) 0.47286(9) 0.55096(10) 0.0313(3) Uani 1 1 d D . .
O1E O 0.5489(3) 0.6677(2) 0.4720(2) 0.0245(7) Uani 1 1 d D . .
O1F O 0.8206(3) 0.5574(3) 0.5557(3) 0.0403(9) Uani 1 1 d D . .
C1E C 0.5309(4) 0.7748(4) 0.3656(3) 0.0306(12) Uani 1 1 d D . .
H1E1 H 0.4542 0.7499 0.3281 0.046 Uiso 1 1 calc R . .
H1E2 H 0.5643 0.7941 0.3267 0.046 Uiso 1 1 calc R . .
H1E3 H 0.5421 0.8346 0.4245 0.046 Uiso 1 1 calc R . .
C1F C 0.6712(4) 0.5311(4) 0.6201(4) 0.0369(13) Uani 1 1 d D . .
H1F1 H 0.7182 0.5645 0.6885 0.055 Uiso 1 1 calc R . .
H1F2 H 0.6154 0.4786 0.6125 0.055 Uiso 1 1 calc R . .
H1F3 H 0.6383 0.5821 0.5975 0.055 Uiso 1 1 calc R . .
C2E C 0.7213(4) 0.7417(4) 0.4610(4) 0.0385(13) Uani 1 1 d D . .
H2E1 H 0.7246 0.8054 0.5135 0.058 Uiso 1 1 calc R . .
H2E2 H 0.7490 0.7578 0.4172 0.058 Uiso 1 1 calc R . .
H2E3 H 0.7645 0.6984 0.4883 0.058 Uiso 1 1 calc R . .
C2F C 0.6437(4) 0.4311(4) 0.4368(3) 0.0397(13) Uani 1 1 d D . .
H2F1 H 0.6141 0.4899 0.4272 0.060 Uiso 1 1 calc R . .
H2F2 H 0.5875 0.3815 0.4326 0.060 Uiso 1 1 calc R . .
H2F3 H 0.6718 0.3987 0.3867 0.060 Uiso 1 1 calc R . .
S1C S 0.96919(10) 0.27060(9) 0.44504(8) 0.0244(3) Uani 1 1 d D . .
O1C O 0.8705(3) 0.2168(2) 0.4442(2) 0.0287(8) Uani 1 1 d D . .
C1C C 0.9297(4) 0.3685(3) 0.4036(3) 0.0256(10) Uani 1 1 d D . .
H1C1 H 0.8782 0.3377 0.3366 0.038 Uiso 1 1 calc R . .
H1C2 H 0.9923 0.4092 0.4066 0.038 Uiso 1 1 calc R . .
H1C3 H 0.8967 0.4129 0.4445 0.038 Uiso 1 1 calc R . .
C2C C 1.0415(4) 0.3514(4) 0.5671(3) 0.0354(13) Uani 1 1 d D . .
H2C1 H 0.9941 0.3908 0.5938 0.053 Uiso 1 1 calc R . .
H2C2 H 1.1000 0.3985 0.5714 0.053 Uiso 1 1 calc R . .
H2C3 H 1.0707 0.3099 0.6041 0.053 Uiso 1 1 calc R . .
S1B S 0.62398(11) 0.07313(9) 0.47811(9) 0.0290(3) Uani 1 1 d D . .
O1B O 0.6943(3) 0.0736(2) 0.5751(2) 0.0312(8) Uani 1 1 d D . .
S1G S 0.09254(13) 0.09294(13) 0.20214(11) 0.0245(4) Uani 0.75 1 d PD A 1
O1G O -0.0261(7) 0.0804(10) 0.1445(11) 0.056(4) Uani 0.75 1 d PD A 1
C1G C 0.1410(7) 0.0269(6) 0.1129(8) 0.030(2) Uani 0.75 1 d PD A 1
H1G1 H 0.1195 -0.0471 0.0928 0.045 Uiso 0.75 1 calc PR A 1
H1G2 H 0.2190 0.0453 0.1392 0.045 Uiso 0.75 1 calc PR A 1
H1G3 H 0.1116 0.0455 0.0570 0.045 Uiso 0.75 1 calc PR A 1
C2G C 0.1436(7) 0.2170(6) 0.2197(6) 0.044(2) Uani 0.75 1 d PD A 1
H2G1 H 0.1240 0.2669 0.2690 0.065 Uiso 0.75 1 calc PR A 1
H2G2 H 0.1140 0.2268 0.1588 0.065 Uiso 0.75 1 calc PR A 1
H2G3 H 0.2214 0.2268 0.2412 0.065 Uiso 0.75 1 calc PR A 1
S1D S 0.92670(18) 0.86903(16) 0.32702(15) 0.0276(5) Uani 0.60 1 d PD B 1
O2D O 0.8820(11) 0.8481(10) 0.3843(12) 0.057(5) Uani 0.40 1 d PD C 2
C1D C 0.8947(11) 0.9787(11) 0.3019(11) 0.059(4) Uani 0.60 1 d PD B 1
H1D1 H 0.8183 0.9664 0.2634 0.088 Uiso 0.60 1 calc PR B 1
H1D2 H 0.9356 0.9923 0.2657 0.088 Uiso 0.60 1 calc PR B 1
H1D3 H 0.9124 1.0380 0.3628 0.088 Uiso 0.60 1 calc PR B 1
O3 O 0.4204(3) 0.2371(2) 0.3414(2) 0.0214(7) Uani 1 1 d . . .
H3 H 0.4175 0.2393 0.3938 0.026 Uiso 1 1 calc R . .
O4 O 0.6798(3) 0.1856(2) 0.2900(2) 0.0238(7) Uani 1 1 d . . .
H4 H 0.6750 0.2441 0.3243 0.029 Uiso 1 1 d . . .
O1 O 0.3364(3) -0.1276(2) 0.2532(2) 0.0263(8) Uani 1 1 d . . .
H1 H 0.3295 -0.1085 0.3067 0.032 Uiso 1 1 calc R . .
O6 O 0.8083(3) 0.1432(3) 0.0335(2) 0.0272(8) Uani 1 1 d . . .
H6 H 0.8569 0.1228 0.0677 0.033 Uiso 1 1 calc R . .
O2 O 0.3539(3) 0.0826(2) 0.3818(2) 0.0253(8) Uani 1 1 d . . .
H2 H 0.3364 0.0296 0.3896 0.030 Uiso 1 1 calc R . .
O5 O 0.8375(3) 0.1495(3) 0.2256(2) 0.0293(8) Uani 1 1 d . . .
H5 H 0.8814 0.1358 0.1985 0.035 Uiso 1 1 calc R . .
O8 O 0.3109(3) 0.4124(2) -0.1922(2) 0.0315(8) Uani 1 1 d . . .
C13 C 0.5664(4) 0.1947(3) 0.1420(3) 0.0175(9) Uani 1 1 d . . .
C8 C 0.6634(4) 0.1807(3) 0.1984(3) 0.0193(10) Uani 1 1 d . . .
C12 C 0.5538(4) 0.1939(3) 0.0512(3) 0.0184(9) Uani 1 1 d . . .
H12 H 0.4884 0.2054 0.0132 0.022 Uiso 1 1 calc R . .
C4 C 0.4465(4) 0.1210(3) 0.2047(3) 0.0174(9) Uani 1 1 d . . .
C3 C 0.4183(4) 0.1378(3) 0.2844(3) 0.0196(10) Uani 1 1 d . . .
C1 C 0.3757(4) -0.0438(3) 0.2413(3) 0.0196(10) Uani 1 1 d . . .
C25 C 0.5382(4) 0.2355(3) -0.1189(3) 0.0198(10) Uani 1 1 d . . .
C2 C 0.3828(4) 0.0560(3) 0.3029(3) 0.0195(10) Uani 1 1 d . . .
C30 C 0.4291(4) 0.1981(3) -0.1577(3) 0.0229(10) Uani 1 1 d . . .
H30 H 0.4043 0.1293 -0.1688 0.028 Uiso 1 1 calc R . .
C26 C 0.5706(4) 0.3362(3) -0.1055(3) 0.0224(10) Uani 1 1 d . . .
H26 H 0.6448 0.3632 -0.0804 0.027 Uiso 1 1 calc R . .
C27 C 0.4987(4) 0.3988(3) -0.1274(3) 0.0242(10) Uani 1 1 d . . .
H27 H 0.5234 0.4675 -0.1165 0.029 Uiso 1 1 calc R . .
C15 C 0.3803(4) 0.2389(3) 0.1210(3) 0.0223(10) Uani 1 1 d . D .
C11 C 0.6341(4) 0.1768(3) 0.0145(3) 0.0189(10) Uani 1 1 d . . .
C10 C 0.7305(4) 0.1600(3) 0.0713(3) 0.0216(10) Uani 1 1 d . . .
C6 C 0.4010(4) -0.0633(3) 0.1592(3) 0.0191(10) Uani 1 1 d . . .
C9 C 0.7453(4) 0.1614(3) 0.1626(3) 0.0225(10) Uani 1 1 d . . .
C29 C 0.3545(4) 0.2588(3) -0.1810(3) 0.0262(11) Uani 1 1 d . . .
H29 H 0.2804 0.2314 -0.2073 0.031 Uiso 1 1 calc R . .
C7 C 0.4789(4) 0.2122(3) 0.1834(3) 0.0177(9) Uani 1 1 d . . .
H7 H 0.5103 0.2722 0.2468 0.021 Uiso 1 1 calc R . .
C28 C 0.3895(4) 0.3588(3) -0.1656(3) 0.0253(11) Uani 1 1 d . . .
C5 C 0.4376(4) 0.0200(3) 0.1439(3) 0.0191(10) Uani 1 1 d . . .
H8 H 0.4575 0.0076 0.0897 0.023 Uiso 1 1 calc R . .
C31 C 0.3427(4) 0.5187(3) -0.1713(3) 0.0273(11) Uani 1 1 d . . .
H31A H 0.3872 0.5266 -0.2075 0.033 Uiso 1 1 calc R . .
H31B H 0.3845 0.5565 -0.1013 0.033 Uiso 1 1 calc R . .
C14 C 0.6204(4) 0.1739(3) -0.0860(3) 0.0208(10) Uani 1 1 d . . .
H14 H 0.6903 0.2082 -0.0797 0.025 Uiso 1 1 calc R . .
C20 C 0.2999(4) 0.1657(4) 0.0411(4) 0.0310(12) Uani 1 1 d . . .
H20 H 0.3075 0.0960 0.0224 0.037 Uiso 1 1 calc R . .
C32 C 0.2415(4) 0.5598(4) -0.2021(3) 0.0274(11) Uani 1 1 d . . .
H32A H 0.1996 0.5184 -0.2714 0.033 Uiso 1 1 calc R . .
H32B H 0.2611 0.6309 -0.1955 0.033 Uiso 1 1 calc R . .
C18 C 0.1956(4) 0.2914(4) 0.0139(4) 0.0353(13) Uani 1 1 d . . .
C34 C 0.0673(4) 0.5965(4) -0.1810(4) 0.0400(13) Uani 1 1 d . . .
H34A H 0.0834 0.6680 -0.1728 0.060 Uiso 1 1 calc R . .
H34B H 0.0246 0.5912 -0.1435 0.060 Uiso 1 1 calc R . .
H34C H 0.0273 0.5540 -0.2496 0.060 Uiso 1 1 calc R . .
C33 C 0.1712(4) 0.5595(5) -0.1455(4) 0.0376(13) Uani 1 1 d . . .
H33A H 0.2117 0.6038 -0.0767 0.045 Uiso 1 1 calc R . .
H33B H 0.1541 0.4890 -0.1496 0.045 Uiso 1 1 calc R . .
C19 C 0.2083(4) 0.1902(4) -0.0128(4) 0.0396(13) Uani 1 1 d . D .
H19 H 0.1550 0.1380 -0.0675 0.047 Uiso 1 1 calc R . .
C16 C 0.3669(5) 0.3397(4) 0.1447(4) 0.0350(12) Uani 1 1 d . . .
H16 H 0.4205 0.3925 0.1985 0.042 Uiso 1 1 calc R D .
C17 C 0.2749(5) 0.3651(4) 0.0900(4) 0.0400(14) Uani 1 1 d . D .
H17 H 0.2681 0.4349 0.1065 0.048 Uiso 1 1 calc R . .
C1B C 0.6501(4) 0.2011(3) 0.4891(3) 0.0265(11) Uani 1 1 d D . .
H1B1 H 0.6175 0.2440 0.5313 0.040 Uiso 1 1 calc R . .
H1B2 H 0.6200 0.2040 0.4250 0.040 Uiso 1 1 calc R . .
H1B3 H 0.7273 0.2262 0.5169 0.040 Uiso 1 1 calc R . .
C2B C 0.6904(5) 0.0201(4) 0.3997(4) 0.0396(14) Uani 1 1 d D . .
H2B1 H 0.7609 0.0628 0.4242 0.059 Uiso 1 1 calc R . .
H2B2 H 0.6487 0.0173 0.3350 0.059 Uiso 1 1 calc R . .
H2B3 H 0.6985 -0.0492 0.3962 0.059 Uiso 1 1 calc R . .
O7 O 0.1026(4) 0.3165(3) -0.0389(4) 0.0617(13) Uani 0.50 1 d P D 1
C21A C 0.0121(12) 0.2443(11) -0.0806(11) 0.0692(14) Uani 0.50 1 d P D 1
H21A H 0.0020 0.2197 -0.0325 0.083 Uiso 0.50 1 calc PR D 1
H21B H 0.0166 0.1851 -0.1344 0.083 Uiso 0.50 1 calc PR D 1
C22 C -0.0210(12) 0.4109(11) -0.1018(10) 0.0692(14) Uani 0.50 1 d P D 2
H22A H -0.0317 0.4825 -0.0870 0.083 Uiso 0.50 1 calc PR D 2
H22B H -0.0073 0.3881 -0.1624 0.083 Uiso 0.50 1 calc PR D 2
C21 C 0.0777(12) 0.4114(11) -0.0226(10) 0.0692(14) Uani 0.50 1 d P D 2
H21C H 0.1380 0.4587 -0.0168 0.083 Uiso 0.50 1 calc PR D 2
H21D H 0.0671 0.4372 0.0394 0.083 Uiso 0.50 1 calc PR D 2
C23A C -0.0796(12) 0.3315(11) -0.1915(10) 0.0692(14) Uani 0.50 1 d P D 1
H23A H -0.0717 0.2777 -0.2470 0.083 Uiso 0.50 1 calc PR D 1
H23B H -0.0214 0.3914 -0.1647 0.083 Uiso 0.50 1 calc PR D 1
C24A C -0.1962(6) 0.3641(5) -0.2235(5) 0.0692(14) Uani 0.50 1 d P D 1
H24A H -0.2036 0.3913 -0.2735 0.104 Uiso 0.50 1 calc PR D 1
H24B H -0.2026 0.4166 -0.1672 0.104 Uiso 0.50 1 calc PR D 1
H24C H -0.2524 0.3039 -0.2490 0.104 Uiso 0.50 1 calc PR D 1
C22A C -0.0792(12) 0.2933(11) -0.1180(10) 0.0692(14) Uani 0.50 1 d P D 1
H22C H -0.1459 0.2426 -0.1445 0.083 Uiso 0.50 1 calc PR D 1
H22D H -0.0817 0.3511 -0.0622 0.083 Uiso 0.50 1 calc PR D 1
C23 C -0.1189(12) 0.3496(11) -0.1205(11) 0.0692(14) Uani 0.50 1 d P D 2
H23C H -0.1454 0.3772 -0.0677 0.083 Uiso 0.50 1 calc PR D 2
H23D H -0.1127 0.2773 -0.1324 0.083 Uiso 0.50 1 calc PR D 2
C24 C -0.1962(6) 0.3641(5) -0.2235(5) 0.0692(14) Uani 0.50 1 d P D 2
H24D H -0.2679 0.3233 -0.2488 0.104 Uiso 0.50 1 calc PR D 2
H24E H -0.1642 0.3409 -0.2721 0.104 Uiso 0.50 1 calc PR D 2
H24F H -0.2008 0.4365 -0.2085 0.104 Uiso 0.50 1 calc PR D 2
O7B O 0.1026(4) 0.3165(3) -0.0389(4) 0.0617(13) Uani 0.50 1 d P D 2
C2D C 1.0644(6) 0.9214(8) 0.3949(7) 0.049(3) Uani 0.60 1 d PD B 1
H2D1 H 1.0999 0.8710 0.4167 0.074 Uiso 0.60 1 calc PR B 1
H2D2 H 1.0728 0.9833 0.4512 0.074 Uiso 0.60 1 calc PR B 1
H2D3 H 1.0965 0.9389 0.3543 0.074 Uiso 0.60 1 calc PR B 1
S2D S 0.9896(3) 0.9032(2) 0.3996(3) 0.0323(7) Uani 0.40 1 d PD C 2
C4D C 1.0295(10) 0.8118(9) 0.3186(10) 0.042(3) Uani 0.40 1 d PD C 2
H4D1 H 1.0575 0.7622 0.3459 0.062 Uiso 0.40 1 calc PR C 2
H4D2 H 1.0852 0.8454 0.3065 0.062 Uiso 0.40 1 calc PR C 2
H4D3 H 0.9683 0.7764 0.2576 0.062 Uiso 0.40 1 calc PR C 2
C3D C 0.947(3) 0.975(2) 0.324(2) 0.123(17) Uani 0.40 1 d PD C 2
H3D1 H 0.9199 1.0335 0.3571 0.185 Uiso 0.40 1 calc PR C 2
H3D2 H 0.8900 0.9304 0.2628 0.185 Uiso 0.40 1 calc PR C 2
H3D3 H 1.0072 0.9988 0.3115 0.185 Uiso 0.40 1 calc PR C 2
S2G S 0.0747(9) 0.1278(10) 0.1414(9) 0.108(4) Uani 0.25 1 d PD E 2
C3G C 0.139(3) 0.196(3) 0.2693(18) 0.14(2) Uani 0.25 1 d PD E 2
H3G1 H 0.1115 0.2598 0.2889 0.205 Uiso 0.25 1 calc PR E 2
H3G2 H 0.2158 0.2126 0.2869 0.205 Uiso 0.25 1 calc PR E 2
H3G3 H 0.1238 0.1538 0.3024 0.205 Uiso 0.25 1 calc PR E 2
C4G C 0.144(3) 0.024(2) 0.141(3) 0.11(2) Uani 0.25 1 d PD E 2
H4G1 H 0.1205 -0.0270 0.0744 0.162 Uiso 0.25 1 calc PR E 2
H4G2 H 0.1293 -0.0068 0.1821 0.162 Uiso 0.25 1 calc PR E 2
H4G3 H 0.2210 0.0501 0.1648 0.162 Uiso 0.25 1 calc PR E 2
O2G O -0.0306(14) 0.071(2) 0.1433(19) 0.008(5) Uiso 0.25 1 d PD E 2
O1D O 0.8835(6) 0.8698(7) 0.4013(7) 0.026(2) Uiso 0.60 1 d PD B 1
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'
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
O1E S1E C2E 105.6(2) . .
O1E S1E C1E 105.2(2) . .
C2E S1E C1E 99.1(2) . .
O1F S1F C2F 105.8(2) . .
O1F S1F C1F 106.7(2) . .
C2F S1F C1F 97.2(2) . .
S1E C1E H1E1 109.5 . .
S1E C1E H1E2 109.5 . .
H1E1 C1E H1E2 109.5 . .
S1E C1E H1E3 109.5 . .
H1E1 C1E H1E3 109.5 . .
H1E2 C1E H1E3 109.5 . .
S1F C1F H1F1 109.5 . .
S1F C1F H1F2 109.5 . .
H1F1 C1F H1F2 109.5 . .
S1F C1F H1F3 109.5 . .
H1F1 C1F H1F3 109.5 . .
H1F2 C1F H1F3 109.5 . .
S1E C2E H2E1 109.5 . .
S1E C2E H2E2 109.5 . .
H2E1 C2E H2E2 109.5 . .
S1E C2E H2E3 109.5 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
S1F C2F H2F1 109.5 . .
S1F C2F H2F2 109.5 . .
H2F1 C2F H2F2 109.5 . .
S1F C2F H2F3 109.5 . .
H2F1 C2F H2F3 109.5 . .
H2F2 C2F H2F3 109.5 . .
O1C S1C C2C 105.3(2) . .
O1C S1C C1C 106.0(2) . .
C2C S1C C1C 96.8(2) . .
S1C C1C H1C1 109.5 . .
S1C C1C H1C2 109.5 . .
H1C1 C1C H1C2 109.5 . .
S1C C1C H1C3 109.5 . .
H1C1 C1C H1C3 109.5 . .
H1C2 C1C H1C3 109.5 . .
S1C C2C H2C1 109.5 . .
S1C C2C H2C2 109.5 . .
H2C1 C2C H2C2 109.5 . .
S1C C2C H2C3 109.5 . .
H2C1 C2C H2C3 109.5 . .
H2C2 C2C H2C3 109.5 . .
O1B S1B C2B 105.2(2) . .
O1B S1B C1B 104.8(2) . .
C2B S1B C1B 97.4(2) . .
O1G S1G C2G 102.8(5) . .
O1G S1G C1G 103.2(6) . .
C2G S1G C1G 97.2(4) . .
S1G C1G H1G1 109.5 . .
S1G C1G H1G2 109.5 . .
H1G1 C1G H1G2 109.5 . .
S1G C1G H1G3 109.5 . .
H1G1 C1G H1G3 109.5 . .
H1G2 C1G H1G3 109.5 . .
S1G C2G H2G1 109.5 . .
S1G C2G H2G2 109.5 . .
H2G1 C2G H2G2 109.5 . .
S1G C2G H2G3 109.5 . .
H2G1 C2G H2G3 109.5 . .
H2G2 C2G H2G3 109.5 . .
O1D S1D C2D 103.7(4) . .
O1D S1D C1D 105.4(5) . .
C2D S1D C1D 95.3(5) . .
S1D C1D H1D1 109.5 . .
S1D C1D H1D2 109.5 . .
H1D1 C1D H1D2 109.5 . .
S1D C1D H1D3 109.5 . .
H1D1 C1D H1D3 109.5 . .
H1D2 C1D H1D3 109.5 . .
C3 O3 H3 109.5 . .
C8 O4 H4 109.5 . .
C1 O1 H1 109.5 . .
C10 O6 H6 109.5 . .
C2 O2 H2 109.5 . .
C9 O5 H5 109.5 . .
C28 O8 C31 117.9(4) . .
C8 C13 C12 118.6(4) . .
C8 C13 C7 118.4(4) . .
C12 C13 C7 123.0(4) . .
O4 C8 C13 119.9(4) . .
O4 C8 C9 119.5(4) . .
C13 C8 C9 120.6(4) . .
C11 C12 C13 122.1(4) . .
C11 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C3 C4 C5 117.9(4) . .
C3 C4 C7 119.5(4) . .
C5 C4 C7 122.4(4) . .
O3 C3 C4 118.3(4) . .
O3 C3 C2 120.7(4) . .
C4 C3 C2 120.9(4) . .
O1 C1 C2 122.3(4) . .
O1 C1 C6 116.7(4) . .
C2 C1 C6 120.7(4) . .
C30 C25 C26 116.9(4) . .
C30 C25 C14 122.9(4) . .
C26 C25 C14 120.1(4) . .
O2 C2 C1 125.0(4) . .
O2 C2 C3 115.3(4) . .
C1 C2 C3 119.7(4) . .
C25 C30 C29 121.9(4) . .
C25 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C27 C26 C25 122.6(5) . .
C27 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
C26 C27 C28 118.8(4) . .
C26 C27 H27 120.6 . .
C28 C27 H27 120.6 . .
C16 C15 C20 116.8(5) . .
C16 C15 C7 120.2(4) . .
C20 C15 C7 122.9(4) . .
C12 C11 C10 118.5(4) . .
C12 C11 C14 122.6(4) . .
C10 C11 C14 118.9(4) . .
O6 C10 C9 122.2(4) . .
O6 C10 C11 117.4(4) . .
C9 C10 C11 120.4(4) . .
C5 C6 C1 118.0(4) . .
C5 C6 C14 122.3(4) . 2_655
C1 C6 C14 119.6(4) . 2_655
O5 C9 C10 125.2(4) . .
O5 C9 C8 115.0(4) . .
C10 C9 C8 119.7(4) . .
C28 C29 C30 119.6(5) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C4 C7 C15 110.2(4) . .
C4 C7 C13 111.4(3) . .
C15 C7 C13 114.3(3) . .
C4 C7 H7 106.8 . .
C15 C7 H7 106.8 . .
C13 C7 H7 106.8 . .
O8 C28 C29 115.7(5) . .
O8 C28 C27 124.2(4) . .
C29 C28 C27 120.1(4) . .
C6 C5 C4 122.6(4) . .
C6 C5 H8 118.7 . .
C4 C5 H8 118.7 . .
O8 C31 C32 106.9(4) . .
O8 C31 H31A 110.3 . .
C32 C31 H31A 110.3 . .
O8 C31 H31B 110.3 . .
C32 C31 H31B 110.3 . .
H31A C31 H31B 108.6 . .
C25 C14 C11 111.7(3) . .
C25 C14 C6 113.5(4) . 2_655
C11 C14 C6 111.1(3) . 2_655
C25 C14 H14 106.7 . .
C11 C14 H14 106.7 . .
C6 C14 H14 106.7 2_655 .
C15 C20 C19 122.6(5) . .
C15 C20 H20 118.7 . .
C19 C20 H20 118.7 . .
C31 C32 C33 114.9(4) . .
C31 C32 H32A 108.6 . .
C33 C32 H32A 108.6 . .
C31 C32 H32B 108.6 . .
C33 C32 H32B 108.6 . .
H32A C32 H32B 107.5 . .
C17 C18 C19 119.2(5) . .
C17 C18 O7 121.0(5) . .
C19 C18 O7 119.8(5) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C33 C34 113.8(4) . .
C32 C33 H33A 108.8 . .
C34 C33 H33A 108.8 . .
C32 C33 H33B 108.8 . .
C34 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C18 C19 C20 119.4(5) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C15 C16 C17 120.9(5) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 121.0(5) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
S1B C1B H1B1 109.5 . .
S1B C1B H1B2 109.5 . .
H1B1 C1B H1B2 109.5 . .
S1B C1B H1B3 109.5 . .
H1B1 C1B H1B3 109.5 . .
H1B2 C1B H1B3 109.5 . .
S1B C2B H2B1 109.5 . .
S1B C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
S1B C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
C21A O7 C18 116.5(7) . .
O7 C21A C22A 107.3(12) . .
O7 C21A H21A 110.2 . .
C22A C21A H21A 110.2 . .
O7 C21A H21B 110.2 . .
C22A C21A H21B 110.2 . .
H21A C21A H21B 108.5 . .
C23 C22 C21 118.4(14) . .
C23 C22 H22A 107.7 . .
C21 C22 H22A 107.7 . .
C23 C22 H22B 107.7 . .
C21 C22 H22B 107.7 . .
H22A C22 H22B 107.1 . .
C22 C21 H21C 109.1 . .
C22 C21 H21D 109.1 . .
H21C C21 H21D 107.9 . .
C22A C23A C24A 103.8(12) . .
C22A C23A H23A 111.0 . .
C24A C23A H23A 111.0 . .
C22A C23A H23B 111.0 . .
C24A C23A H23B 111.0 . .
H23A C23A H23B 109.0 . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C23A C22A C21A 118.1(15) . .
C23A C22A H22C 107.8 . .
C21A C22A H22C 107.8 . .
C23A C22A H22D 107.8 . .
C21A C22A H22D 107.8 . .
H22C C22A H22D 107.1 . .
C22 C23 H23C 112.1 . .
C22 C23 H23D 112.1 . .
H23C C23 H23D 109.7 . .
S1D C2D H2D1 109.5 . .
S1D C2D H2D2 109.5 . .
H2D1 C2D H2D2 109.5 . .
S1D C2D H2D3 109.5 . .
H2D1 C2D H2D3 109.5 . .
H2D2 C2D H2D3 109.5 . .
O2D S2D C4D 102.8(6) . .
O2D S2D C3D 100.1(11) . .
C4D S2D C3D 94.8(7) . .
S2D C4D H4D1 109.5 . .
S2D C4D H4D2 109.5 . .
H4D1 C4D H4D2 109.5 . .
S2D C4D H4D3 109.5 . .
H4D1 C4D H4D3 109.5 . .
H4D2 C4D H4D3 109.5 . .
S2D C3D H3D1 109.5 . .
S2D C3D H3D2 109.5 . .
H3D1 C3D H3D2 109.5 . .
S2D C3D H3D3 109.5 . .
H3D1 C3D H3D3 109.5 . .
H3D2 C3D H3D3 109.5 . .
O2G S2G C4G 94.5(10) . .
O2G S2G C3G 96.4(13) . .
C4G S2G C3G 93.8(10) . .
S2G C3G H3G1 109.5 . .
S2G C3G H3G2 109.5 . .
H3G1 C3G H3G2 109.5 . .
S2G C3G H3G3 109.5 . .
H3G1 C3G H3G3 109.5 . .
H3G2 C3G H3G3 109.5 . .
S2G C4G H4G1 109.5 . .
S2G C4G H4G2 109.5 . .
H4G1 C4G H4G2 109.5 . .
S2G C4G H4G3 109.5 . .
H4G1 C4G H4G3 109.5 . .
H4G2 C4G H4G3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1E O1E 1.507(3) .
S1E C2E 1.752(5) .
S1E C1E 1.772(4) .
S1F O1F 1.487(4) .
S1F C2F 1.753(5) .
S1F C1F 1.777(5) .
C1E H1E1 0.9800 .
C1E H1E2 0.9800 .
C1E H1E3 0.9800 .
C1F H1F1 0.9800 .
C1F H1F2 0.9800 .
C1F H1F3 0.9800 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
C2F H2F1 0.9800 .
C2F H2F2 0.9800 .
C2F H2F3 0.9800 .
S1C O1C 1.501(3) .
S1C C2C 1.763(5) .
S1C C1C 1.770(4) .
C1C H1C1 0.9800 .
C1C H1C2 0.9800 .
C1C H1C3 0.9800 .
C2C H2C1 0.9800 .
C2C H2C2 0.9800 .
C2C H2C3 0.9800 .
S1B O1B 1.517(3) .
S1B C2B 1.763(4) .
S1B C1B 1.768(4) .
S1G O1G 1.526(10) .
S1G C2G 1.749(8) .
S1G C1G 1.760(8) .
C1G H1G1 0.9800 .
C1G H1G2 0.9800 .
C1G H1G3 0.9800 .
C2G H2G1 0.9800 .
C2G H2G2 0.9800 .
C2G H2G3 0.9800 .
S1D O1D 1.484(8) .
S1D C2D 1.776(8) .
S1D C1D 1.777(10) .
O2D S2D 1.521(11) .
C1D H1D1 0.9800 .
C1D H1D2 0.9800 .
C1D H1D3 0.9800 .
O3 C3 1.377(5) .
O3 H3 0.8400 .
O4 C8 1.377(5) .
O4 H4 0.8398 .
O1 C1 1.377(5) .
O1 H1 0.8400 .
O6 C10 1.373(5) .
O6 H6 0.8400 .
O2 C2 1.376(5) .
O2 H2 0.8400 .
O5 C9 1.377(6) .
O5 H5 0.8400 .
O8 C28 1.377(6) .
O8 C31 1.436(6) .
C13 C8 1.391(6) .
C13 C12 1.395(6) .
C13 C7 1.531(6) .
C8 C9 1.407(6) .
C12 C11 1.394(6) .
C12 H12 0.9500 .
C4 C3 1.393(6) .
C4 C5 1.395(6) .
C4 C7 1.527(6) .
C3 C2 1.395(6) .
C1 C2 1.389(6) .
C1 C6 1.402(6) .
C25 C30 1.390(7) .
C25 C26 1.394(6) .
C25 C14 1.519(6) .
C30 C29 1.401(6) .
C30 H30 0.9500 .
C26 C27 1.392(6) .
C26 H26 0.9500 .
C27 C28 1.398(7) .
C27 H27 0.9500 .
C15 C16 1.385(6) .
C15 C20 1.386(7) .
C15 C7 1.530(6) .
C11 C10 1.406(6) .
C11 C14 1.534(6) .
C10 C9 1.394(6) .
C6 C5 1.389(6) .
C6 C14 1.536(6) 2_655
C29 C28 1.382(7) .
C29 H29 0.9500 .
C7 H7 1.0000 .
C5 H8 0.9500 .
C31 C32 1.514(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C14 C6 1.536(6) 2_655
C14 H14 1.0000 .
C20 C19 1.392(7) .
C20 H20 0.9500 .
C32 C33 1.517(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C18 C17 1.359(8) .
C18 C19 1.385(7) .
C18 O7 1.403(6) .
C34 C33 1.526(7) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C19 H19 0.9500 .
C16 C17 1.407(8) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C1B H1B1 0.9800 .
C1B H1B2 0.9800 .
C1B H1B3 0.9800 .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
O7 C21A 1.360(16) .
C21A C22A 1.501(18) .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C22 C23 1.43(2) .
C22 C21 1.498(18) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C21 H21C 0.9900 .
C21 H21D 0.9900 .
C23A C22A 1.45(2) .
C23A C24A 1.634(15) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C22A H22C 0.9900 .
C22A H22D 0.9900 .
C23 H23C 0.9900 .
C23 H23D 0.9900 .
C2D H2D1 0.9800 .
C2D H2D2 0.9800 .
C2D H2D3 0.9800 .
S2D C4D 1.736(10) .
S2D C3D 1.803(16) .
C4D H4D1 0.9800 .
C4D H4D2 0.9800 .
C4D H4D3 0.9800 .
C3D H3D1 0.9800 .
C3D H3D2 0.9800 .
C3D H3D3 0.9800 .
S2G O2G 1.622(17) .
S2G C4G 1.782(19) .
S2G C3G 1.788(18) .
C3G H3G1 0.9800 .
C3G H3G2 0.9800 .
C3G H3G3 0.9800 .
C4G H4G1 0.9800 .
C4G H4G2 0.9800 .
C4G H4G3 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_4
C12 C13 C8 O4 177.2(4) . .
C7 C13 C8 O4 -1.8(6) . .
C12 C13 C8 C9 -3.0(6) . .
C7 C13 C8 C9 178.1(4) . .
C8 C13 C12 C11 1.8(6) . .
C7 C13 C12 C11 -179.3(4) . .
C5 C4 C3 O3 -176.0(4) . .
C7 C4 C3 O3 0.2(6) . .
C5 C4 C3 C2 0.4(7) . .
C7 C4 C3 C2 176.5(4) . .
O1 C1 C2 O2 1.1(7) . .
C6 C1 C2 O2 176.0(4) . .
O1 C1 C2 C3 -176.7(4) . .
C6 C1 C2 C3 -1.8(7) . .
O3 C3 C2 O2 -1.6(6) . .
C4 C3 C2 O2 -177.8(4) . .
O3 C3 C2 C1 176.4(4) . .
C4 C3 C2 C1 0.2(7) . .
C26 C25 C30 C29 -1.1(6) . .
C14 C25 C30 C29 175.3(4) . .
C30 C25 C26 C27 1.4(6) . .
C14 C25 C26 C27 -175.0(4) . .
C25 C26 C27 C28 -0.9(6) . .
C13 C12 C11 C10 0.0(6) . .
C13 C12 C11 C14 178.9(4) . .
C12 C11 C10 O6 179.9(4) . .
C14 C11 C10 O6 1.0(6) . .
C12 C11 C10 C9 -0.6(6) . .
C14 C11 C10 C9 -179.5(4) . .
O1 C1 C6 C5 178.0(4) . .
C2 C1 C6 C5 2.8(7) . .
O1 C1 C6 C14 2.6(6) . 2_655
C2 C1 C6 C14 -172.6(4) . 2_655
O6 C10 C9 O5 2.0(7) . .
C11 C10 C9 O5 -177.5(4) . .
O6 C10 C9 C8 178.9(4) . .
C11 C10 C9 C8 -0.6(7) . .
O4 C8 C9 O5 -0.5(6) . .
C13 C8 C9 O5 179.6(4) . .
O4 C8 C9 C10 -177.7(4) . .
C13 C8 C9 C10 2.4(7) . .
C25 C30 C29 C28 0.2(6) . .
C3 C4 C7 C15 -87.2(5) . .
C5 C4 C7 C15 88.7(5) . .
C3 C4 C7 C13 144.8(4) . .
C5 C4 C7 C13 -39.2(6) . .
C16 C15 C7 C4 133.4(4) . .
C20 C15 C7 C4 -44.9(5) . .
C16 C15 C7 C13 -100.3(5) . .
C20 C15 C7 C13 81.4(5) . .
C8 C13 C7 C4 -60.9(5) . .
C12 C13 C7 C4 120.2(4) . .
C8 C13 C7 C15 173.3(4) . .
C12 C13 C7 C15 -5.5(6) . .
C31 O8 C28 C29 175.6(4) . .
C31 O8 C28 C27 -5.9(6) . .
C30 C29 C28 O8 178.9(4) . .
C30 C29 C28 C27 0.3(6) . .
C26 C27 C28 O8 -178.4(4) . .
C26 C27 C28 C29 0.0(6) . .
C1 C6 C5 C4 -2.3(7) . .
C14 C6 C5 C4 173.0(4) 2_655 .
C3 C4 C5 C6 0.7(7) . .
C7 C4 C5 C6 -175.3(4) . .
C28 O8 C31 C32 -176.6(4) . .
C30 C25 C14 C11 -80.0(5) . .
C26 C25 C14 C11 96.2(5) . .
C30 C25 C14 C6 46.7(5) . 2_655
C26 C25 C14 C6 -137.1(4) . 2_655
C12 C11 C14 C25 25.4(6) . .
C10 C11 C14 C25 -155.7(4) . .
C12 C11 C14 C6 -102.5(5) . 2_655
C10 C11 C14 C6 76.4(5) . 2_655
C16 C15 C20 C19 -1.1(7) . .
C7 C15 C20 C19 177.2(4) . .
O8 C31 C32 C33 64.7(5) . .
C31 C32 C33 C34 -177.3(4) . .
C17 C18 C19 C20 2.7(8) . .
O7 C18 C19 C20 -178.7(5) . .
C15 C20 C19 C18 -0.5(8) . .
C20 C15 C16 C17 0.6(7) . .
C7 C15 C16 C17 -177.8(4) . .
C19 C18 C17 C16 -3.3(8) . .
O7 C18 C17 C16 178.2(5) . .
C15 C16 C17 C18 1.6(8) . .
C17 C18 O7 C21A -150.9(9) . .
C19 C18 O7 C21A 30.6(10) . .
C18 O7 C21A C22A 170.5(9) . .
C24A C23A C22A C21A 172.7(11) . .
O7 C21A C22A C23A 61.5(17) . .
