#------------------------------------------------------------------------------
#$Date: 2016-01-01 10:52:16 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171865 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/36/7223659.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_7223659
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         'C56H48O12, 8(C2H6OS)'
_chemical_formula_sum            'C72 H96 O20 S8'
_chemical_formula_weight         1537.97
_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                112.4390(10)
_cell_angle_beta                 109.5590(10)
_cell_angle_gamma                92.9350(10)
_cell_formula_units_Z            1
_cell_length_a                   12.5293(12)
_cell_length_b                   13.2447(12)
_cell_length_c                   13.6375(13)
_cell_measurement_reflns_used    6352
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.2
_cell_volume                     1929.0(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0424
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22272
_diffrn_reflns_theta_full        27.27
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_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    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+1.0920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                6486
_reflns_number_total             8543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01792k2.cif
_cod_data_source_block           Cocrystal9
_cod_database_code               7223659
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
O1 O 0.08325(11) 0.27272(11) 0.08594(11) 0.0187(3) Uani 1 1 d . . .
H1 H 0.0524 0.2221 0.0188 0.022 Uiso 1 1 calc R . .
O2 O 0.41059(11) 0.09949(11) 0.07100(11) 0.0206(3) Uani 1 1 d . . .
H2O H 0.3594 0.0432 0.0204 0.025 Uiso 1 1 calc R . .
O3 O 0.16373(12) 0.30945(11) 0.40090(11) 0.0238(3) Uani 1 1 d . . .
H3 H 0.1465 0.2759 0.4366 0.029 Uiso 1 1 calc R . .
O4 O 0.37357(13) 0.58786(11) 0.78700(11) 0.0235(3) Uani 1 1 d . . .
H4 H 0.3465 0.5386 0.8019 0.028 Uiso 1 1 calc R . .
O5 O 0.43873(13) 0.73431(12) 0.25727(12) 0.0261(3) Uani 1 1 d . . .
O6 O 0.27244(13) 1.06549(12) 0.69027(12) 0.0283(3) Uani 1 1 d . . .
C1 C 0.35982(16) 0.17979(15) 0.12555(15) 0.0159(4) Uani 1 1 d . . .
C2 C 0.24365(16) 0.18160(15) 0.07625(15) 0.0164(4) Uani 1 1 d . . .
H2 H 0.1962 0.1244 0.0031 0.020 Uiso 1 1 calc R . .
C3 C 0.19670(15) 0.26667(15) 0.13342(15) 0.0153(4) Uani 1 1 d . . .
C4 C 0.26512(16) 0.35035(15) 0.24264(15) 0.0151(4) Uani 1 1 d . . .
C5 C 0.38065(15) 0.34571(15) 0.29004(15) 0.0148(4) Uani 1 1 d . . .
H5 H 0.4275 0.4016 0.3643 0.018 Uiso 1 1 calc R . .
C7 C 0.21286(15) 0.44504(15) 0.30265(15) 0.0150(4) Uani 1 1 d . . .
H6 H 0.1283 0.4140 0.2737 0.018 Uiso 1 1 calc R . .
C8 C 0.23062(16) 0.41275(15) 0.47756(16) 0.0168(4) Uani 1 1 d . . .
C9 C 0.26726(16) 0.44646(15) 0.59551(16) 0.0186(4) Uani 1 1 d . . .
H8 H 0.2461 0.3973 0.6247 0.022 Uiso 1 1 calc R . .
C10 C 0.33509(16) 0.55249(15) 0.67075(15) 0.0164(4) Uani 1 1 d . . .
C11 C 0.36608(15) 0.62670(14) 0.62983(15) 0.0135(4) Uani 1 1 d . . .
C12 C 0.32633(15) 0.58987(15) 0.51101(15) 0.0138(4) Uani 1 1 d . . .
H11 H 0.3459 0.6396 0.4818 0.017 Uiso 1 1 calc R . .
C13 C 0.25962(15) 0.48434(15) 0.43289(15) 0.0141(4) Uani 1 1 d . . .
C14 C 0.44143(15) 0.74136(15) 0.71635(15) 0.0145(4) Uani 1 1 d . . .
H13 H 0.4153 0.7655 0.7820 0.017 Uiso 1 1 calc R . .
C6 C 0.43129(16) 0.26277(15) 0.23377(15) 0.0149(4) Uani 1 1 d . . .
C15 C 0.22280(16) 0.54048(15) 0.26779(15) 0.0166(4) Uani 1 1 d . . .
C16 C 0.12576(18) 0.58197(17) 0.22853(17) 0.0241(4) Uani 1 1 d . . .
H16 H 0.0527 0.5493 0.2214 0.029 Uiso 1 1 calc R . .
C17 C 0.1348(2) 0.67127(18) 0.19942(19) 0.0297(5) Uani 1 1 d . . .
H17 H 0.0676 0.6986 0.1720 0.036 Uiso 1 1 calc R . .
C18 C 0.24010(19) 0.72027(17) 0.21011(17) 0.0264(5) Uani 1 1 d . . .
H18 H 0.2459 0.7817 0.1911 0.032 Uiso 1 1 calc R . .
C19 C 0.33802(17) 0.67912(16) 0.24899(16) 0.0204(4) Uani 1 1 d . . .
C20 C 0.32958(16) 0.58926(15) 0.27658(15) 0.0173(4) Uani 1 1 d . . .
H20 H 0.3965 0.5606 0.3015 0.021 Uiso 1 1 calc R . .
C21 C 0.54267(19) 0.69795(18) 0.29972(19) 0.0276(5) Uani 1 1 d . . .
H21A H 0.6078 0.7437 0.3013 0.041 Uiso 1 1 calc R . .
H21B H 0.5350 0.6195 0.2494 0.041 Uiso 1 1 calc R . .
H21C H 0.5566 0.7057 0.3776 0.041 Uiso 1 1 calc R . .
C22 C 0.42346(15) 0.82947(15) 0.66949(15) 0.0153(4) Uani 1 1 d . . .
C23 C 0.46647(16) 0.83143(15) 0.58826(16) 0.0184(4) Uani 1 1 d . . .
H23 H 0.5147 0.7815 0.5663 0.022 Uiso 1 1 calc R . .
C24 C 0.43922(18) 0.90611(16) 0.53918(17) 0.0228(4) Uani 1 1 d . . .
H24 H 0.4660 0.9046 0.4813 0.027 Uiso 1 1 calc R . .
C25 C 0.37339(18) 0.98255(16) 0.57400(17) 0.0240(4) Uani 1 1 d . . .
H25 H 0.3544 1.0331 0.5398 0.029 Uiso 1 1 calc R . .
C26 C 0.33520(17) 0.98482(16) 0.65956(16) 0.0205(4) Uani 1 1 d . . .
C27 C 0.35897(16) 0.90825(15) 0.70641(15) 0.0174(4) Uani 1 1 d . . .
H27 H 0.3314 0.9094 0.7637 0.021 Uiso 1 1 calc R . .
C28 C 0.2358(2) 1.07294(19) 0.78028(19) 0.0305(5) Uani 1 1 d . . .
H28A H 0.1925 1.1329 0.7947 0.046 Uiso 1 1 calc R . .
H28B H 0.3036 1.0891 0.8502 0.046 Uiso 1 1 calc R . .
H28C H 0.1860 1.0020 0.7580 0.046 Uiso 1 1 calc R . .
C3D C 0.817(4) 0.587(4) 0.048(4) 0.079(19) Uiso 0.149(2) 1 d P A 2
H3D1 H 0.8882 0.5836 0.1042 0.119 Uiso 0.149(2) 1 calc PR A 2
H3D2 H 0.8341 0.6464 0.0253 0.119 Uiso 0.149(2) 1 calc PR A 2
H3D3 H 0.7879 0.5155 -0.0203 0.119 Uiso 0.149(2) 1 calc PR A 2
C4D C 0.610(2) 0.639(2) 0.023(2) 0.052(9) Uiso 0.149(2) 1 d P A 2
H4D1 H 0.5548 0.6548 0.0611 0.078 Uiso 0.149(2) 1 calc PR A 2
H4D2 H 0.5740 0.5735 -0.0508 0.078 Uiso 0.149(2) 1 calc PR A 2
H4D3 H 0.6332 0.7033 0.0111 0.078 Uiso 0.149(2) 1 calc PR A 2
S1B S 0.09303(4) -0.00795(4) 0.13957(4) 0.02028(12) Uani 1 1 d . . .
O1B O 0.03755(12) -0.11870(11) 0.12832(11) 0.0247(3) Uani 1 1 d . . .
C1B C 0.22258(17) 0.04466(17) 0.26676(18) 0.0271(5) Uani 1 1 d . . .
H1B1 H 0.2801 -0.0006 0.2533 0.041 Uiso 1 1 calc R . .
H1B2 H 0.2052 0.0410 0.3304 0.041 Uiso 1 1 calc R . .
H1B3 H 0.2534 0.1223 0.2862 0.041 Uiso 1 1 calc R . .
C2B C 0.01192(17) 0.08946(16) 0.19350(18) 0.0250(4) Uani 1 1 d . . .
H2B1 H -0.0649 0.0737 0.1336 0.037 Uiso 1 1 calc R . .
H2B2 H 0.0521 0.1652 0.2166 0.037 Uiso 1 1 calc R . .
H2B3 H 0.0037 0.0833 0.2601 0.037 Uiso 1 1 calc R . .
S1C S 0.26780(5) 0.84499(4) -0.00107(5) 0.02421(12) Uani 1 1 d . . .
O1C O 0.26392(12) 0.90470(11) -0.07689(11) 0.0223(3) Uani 1 1 d . . .
C1C C 0.1842(2) 0.70806(18) -0.0954(2) 0.0377(6) Uani 1 1 d . . .
H1C1 H 0.1022 0.7114 -0.1253 0.057 Uiso 1 1 calc R . .
H1C2 H 0.1945 0.6612 -0.0534 0.057 Uiso 1 1 calc R . .
H1C3 H 0.2096 0.6762 -0.1594 0.057 Uiso 1 1 calc R . .
C2C C 0.40795(18) 0.81286(19) 0.03825(18) 0.0278(5) Uani 1 1 d . . .
H2C1 H 0.4658 0.8818 0.0914 0.042 Uiso 1 1 calc R . .
H2C2 H 0.4249 0.7766 -0.0307 0.042 Uiso 1 1 calc R . .
H2C3 H 0.4102 0.7625 0.0757 0.042 Uiso 1 1 calc R . .
S1D S 0.69148(5) 0.52658(5) 0.03113(5) 0.02064(19) Uani 0.851(2) 1 d P A 1
S2D S 0.7217(4) 0.6136(4) 0.1029(4) 0.0459(15) Uiso 0.149(2) 1 d P A 2
O1D O 0.70701(19) 0.56020(17) 0.15495(17) 0.0353(5) Uani 0.851(2) 1 d P A 1
C1D C 0.8278(4) 0.5803(4) 0.0365(4) 0.0248(10) Uani 0.851(2) 1 d P A 1
H1D1 H 0.8844 0.5371 0.0597 0.037 Uiso 0.851(2) 1 calc PR A 1
H1D2 H 0.8545 0.6587 0.0924 0.037 Uiso 0.851(2) 1 calc PR A 1
H1D3 H 0.8195 0.5747 -0.0395 0.037 Uiso 0.851(2) 1 calc PR A 1
C2D C 0.6114(3) 0.6166(3) -0.0173(3) 0.0293(7) Uani 0.851(2) 1 d P A 1
H2D1 H 0.5303 0.5961 -0.0293 0.044 Uiso 0.851(2) 1 calc PR A 1
H2D2 H 0.6163 0.6095 -0.0898 0.044 Uiso 0.851(2) 1 calc PR A 1
H2D3 H 0.6435 0.6939 0.0405 0.044 Uiso 0.851(2) 1 calc PR A 1
S1E S 0.96806(7) 0.76690(7) 0.42538(7) 0.0355(3) Uani 0.705(2) 1 d P B 1
S2E S 1.03631(19) 0.8212(2) 0.52933(18) 0.0437(7) Uani 0.295(2) 1 d P B 2
O1E O 0.90778(14) 0.81606(14) 0.50838(15) 0.0381(4) Uani 0.705(2) 1 d P B 1
O2E O 0.90778(14) 0.81606(14) 0.50838(15) 0.0381(4) Uani 0.295(2) 1 d P B 2
C1E C 1.0510(3) 0.8742(4) 0.4259(3) 0.0882(13) Uani 0.705(2) 1 d P B 1
H1E1 H 1.0006 0.9124 0.3862 0.132 Uiso 0.705(2) 1 calc PR B 1
H1E2 H 1.1026 0.8444 0.3864 0.132 Uiso 0.705(2) 1 calc PR B 1
H1E3 H 1.0973 0.9272 0.5054 0.132 Uiso 0.705(2) 1 calc PR B 1
C2E C 1.0787(3) 0.7122(3) 0.5008(3) 0.0757(11) Uani 0.705(2) 1 d P B 1
H2E1 H 1.0429 0.6481 0.5063 0.114 Uiso 0.705(2) 1 calc PR B 1
H2E2 H 1.1240 0.7701 0.5781 0.114 Uiso 0.705(2) 1 calc PR B 1
H2E3 H 1.1298 0.6884 0.4590 0.114 Uiso 0.705(2) 1 calc PR B 1
C3E C 1.0510(3) 0.8742(4) 0.4259(3) 0.0882(13) Uani 0.295(2) 1 d P B 2
H3E1 H 1.0239 0.9446 0.4398 0.132 Uiso 0.295(2) 1 calc PR B 2
H3E2 H 1.0045 0.8192 0.3473 0.132 Uiso 0.295(2) 1 calc PR B 2
H3E3 H 1.1325 0.8869 0.4358 0.132 Uiso 0.295(2) 1 calc PR B 2
C4E C 1.0787(3) 0.7122(3) 0.5008(3) 0.0757(11) Uani 0.295(2) 1 d P B 2
H4E1 H 1.0731 0.6802 0.5533 0.114 Uiso 0.295(2) 1 calc PR B 2
H4E2 H 1.1595 0.7263 0.5090 0.114 Uiso 0.295(2) 1 calc PR B 2
H4E3 H 1.0310 0.6597 0.4215 0.114 Uiso 0.295(2) 1 calc PR B 2
O2D O 0.6809(12) 0.5077(12) 0.1081(12) 0.046(4) Uiso 0.149(2) 1 d P A 2
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
C3 O1 H1 109.5 . .
C1 O2 H2O 109.5 . .
C8 O3 H3 109.5 . .
C10 O4 H4 109.5 . .
C19 O5 C21 117.48(15) . .
C26 O6 C28 116.74(15) . .
O2 C1 C2 122.33(16) . .
O2 C1 C6 116.79(16) . .
C2 C1 C6 120.87(16) . .
C3 C2 C1 120.29(17) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
O1 C3 C2 121.82(16) . .
O1 C3 C4 117.68(16) . .
C2 C3 C4 120.50(16) . .
C5 C4 C3 117.84(16) . .
C5 C4 C7 122.39(16) . .
C3 C4 C7 119.72(16) . .
C4 C5 C6 123.13(16) . .
C4 C5 H5 118.4 . .
C6 C5 H5 118.4 . .
C15 C7 C4 111.26(14) . .
C15 C7 C13 112.69(15) . .
C4 C7 C13 113.19(15) . .
C15 C7 H6 106.4 . .
C4 C7 H6 106.4 . .
C13 C7 H6 106.4 . .
O3 C8 C9 121.57(16) . .
O3 C8 C13 117.46(16) . .
C9 C8 C13 120.96(17) . .
C8 C9 C10 119.80(17) . .
C8 C9 H8 120.1 . .
C10 C9 H8 120.1 . .
O4 C10 C9 121.35(16) . .
O4 C10 C11 117.53(16) . .
C9 C10 C11 121.13(16) . .
C12 C11 C10 117.12(16) . .
C12 C11 C14 124.10(16) . .
C10 C11 C14 118.78(15) . .
C13 C12 C11 123.63(17) . .
C13 C12 H11 118.2 . .
C11 C12 H11 118.2 . .
C12 C13 C8 117.35(16) . .
C12 C13 C7 123.72(16) . .
C8 C13 C7 118.88(16) . .
C6 C14 C22 112.22(15) 2_666 .
C6 C14 C11 112.49(14) 2_666 .
C22 C14 C11 112.84(14) . .
C6 C14 H13 106.2 2_666 .
C22 C14 H13 106.2 . .
C11 C14 H13 106.2 . .
C5 C6 C1 117.35(16) . .
C5 C6 C14 123.54(16) . 2_666
C1 C6 C14 119.11(16) . 2_666
C16 C15 C20 118.81(18) . .
C16 C15 C7 120.10(17) . .
C20 C15 C7 121.08(16) . .
C15 C16 C17 120.4(2) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 120.6(2) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 119.51(19) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
O5 C19 C20 124.84(18) . .
O5 C19 C18 114.88(17) . .
C20 C19 C18 120.28(19) . .
C19 C20 C15 120.35(18) . .
C19 C20 H20 119.8 . .
C15 C20 H20 119.8 . .
O5 C21 H21A 109.5 . .
O5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 119.17(17) . .
C23 C22 C14 121.77(16) . .
C27 C22 C14 119.04(16) . .
C24 C23 C22 120.28(18) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C25 C24 C23 120.45(18) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 119.46(18) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
O6 C26 C27 124.37(18) . .
O6 C26 C25 115.22(17) . .
C27 C26 C25 120.40(18) . .
C26 C27 C22 120.10(17) . .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
O6 C28 H28A 109.5 . .
O6 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O6 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 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 . .
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 . .
O1B S1B C2B 105.55(9) . .
O1B S1B C1B 106.46(9) . .
C2B S1B C1B 97.33(10) . .
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 . .
O1C S1C C1C 105.66(11) . .
O1C S1C C2C 106.41(9) . .
C1C S1C C2C 99.29(11) . .
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 . .
O1D S1D C2D 107.69(16) . .
O1D S1D C1D 105.36(18) . .
C2D S1D C1D 97.88(19) . .
O2D S2D C4D 106.1(12) . .
O2D S2D C3D 106(2) . .
C4D S2D C3D 113(2) . .
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 . .
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 . .
O1E S1E C1E 108.69(16) . .
O1E S1E C2E 103.44(13) . .
C1E S1E C2E 100.5(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 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.372(2) .
O1 H1 0.8400 .
O2 C1 1.368(2) .
O2 H2O 0.8400 .
O3 C8 1.368(2) .
O3 H3 0.8400 .
O4 C10 1.365(2) .
O4 H4 0.8400 .
O5 C19 1.373(2) .
O5 C21 1.427(3) .
O6 C26 1.378(2) .
O6 C28 1.420(2) .
C1 C2 1.390(3) .
C1 C6 1.401(2) .
C2 C3 1.388(3) .
C2 H2 0.9500 .
C3 C4 1.403(2) .
C4 C5 1.389(3) .
C4 C7 1.527(2) .
C5 C6 1.397(2) .
C5 H5 0.9500 .
C7 C15 1.524(3) .
C7 C13 1.528(2) .
C7 H6 1.0000 .
C8 C9 1.391(3) .
C8 C13 1.399(2) .
C9 C10 1.393(3) .
C9 H8 0.9500 .
C10 C11 1.397(2) .
C11 C12 1.394(2) .
C11 C14 1.526(2) .
C12 C13 1.391(2) .
C12 H11 0.9500 .
C14 C6 1.523(2) 2_666
C14 C22 1.524(2) .
C14 H13 1.0000 .
C6 C14 1.523(2) 2_666
C15 C16 1.387(3) .
C15 C20 1.402(3) .
C16 C17 1.394(3) .
C16 H16 0.9500 .
C17 C18 1.377(3) .
C17 H17 0.9500 .
C18 C19 1.392(3) .
C18 H18 0.9500 .
C19 C20 1.387(3) .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.392(3) .
C22 C27 1.397(3) .
C23 C24 1.389(3) .
C23 H23 0.9500 .
C24 C25 1.383(3) .
C24 H24 0.9500 .
C25 C26 1.393(3) .
C25 H25 0.9500 .
C26 C27 1.387(3) .
C27 H27 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C3D S2D 1.60(5) .
C3D H3D1 0.9800 .
C3D H3D2 0.9800 .
C3D H3D3 0.9800 .
C4D S2D 1.60(3) .
C4D H4D1 0.9800 .
C4D H4D2 0.9800 .
C4D H4D3 0.9800 .
S1B O1B 1.5200(14) .
S1B C2B 1.774(2) .
S1B C1B 1.790(2) .
C1B H1B1 0.9800 .
C1B H1B2 0.9800 .
C1B H1B3 0.9800 .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
S1C O1C 1.5137(14) .
S1C C1C 1.779(2) .
S1C C2C 1.781(2) .
C1C H1C1 0.9800 .
C1C H1C2 0.9800 .
C1C H1C3 0.9800 .
C2C H2C1 0.9800 .
C2C H2C2 0.9800 .
C2C H2C3 0.9800 .
S1D O1D 1.5116(19) .
S1D C2D 1.773(3) .
S1D C1D 1.784(5) .
S2D O2D 1.503(15) .
C1D H1D1 0.9800 .
C1D H1D2 0.9800 .
C1D H1D3 0.9800 .
C2D H2D1 0.9800 .
C2D H2D2 0.9800 .
C2D H2D3 0.9800 .
S1E O1E 1.5283(18) .
S1E C1E 1.714(4) .
S1E C2E 1.795(3) .
C1E H1E1 0.9800 .
C1E H1E2 0.9800 .
C1E H1E3 0.9800 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 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
O2 C1 C2 C3 -178.09(16) . .
C6 C1 C2 C3 0.6(3) . .
C1 C2 C3 O1 178.18(16) . .
C1 C2 C3 C4 -1.5(3) . .
O1 C3 C4 C5 -178.77(16) . .
C2 C3 C4 C5 0.9(3) . .
O1 C3 C4 C7 -1.4(2) . .
C2 C3 C4 C7 178.24(16) . .
C3 C4 C5 C6 0.6(3) . .
C7 C4 C5 C6 -176.68(16) . .
C5 C4 C7 C15 90.2(2) . .
C3 C4 C7 C15 -87.0(2) . .
C5 C4 C7 C13 -37.9(2) . .
C3 C4 C7 C13 144.90(16) . .
O3 C8 C9 C10 -179.86(17) . .
C13 C8 C9 C10 -0.8(3) . .
C8 C9 C10 O4 -179.31(17) . .
C8 C9 C10 C11 0.8(3) . .
O4 C10 C11 C12 -179.96(16) . .
C9 C10 C11 C12 -0.1(3) . .
O4 C10 C11 C14 0.6(2) . .
C9 C10 C11 C14 -179.47(16) . .
C10 C11 C12 C13 -0.7(3) . .
C14 C11 C12 C13 178.66(16) . .
C11 C12 C13 C8 0.7(3) . .
C11 C12 C13 C7 178.07(16) . .
O3 C8 C13 C12 179.16(16) . .
C9 C8 C13 C12 0.1(3) . .
O3 C8 C13 C7 1.7(2) . .
C9 C8 C13 C7 -177.42(17) . .
C15 C7 C13 C12 -13.2(2) . .
C4 C7 C13 C12 114.16(19) . .
C15 C7 C13 C8 164.14(16) . .
C4 C7 C13 C8 -68.5(2) . .
C12 C11 C14 C6 -100.8(2) . 2_666
C10 C11 C14 C6 78.5(2) . 2_666
C12 C11 C14 C22 27.4(2) . .
C10 C11 C14 C22 -153.27(16) . .
C4 C5 C6 C1 -1.5(3) . .
C4 C5 C6 C14 178.36(17) . 2_666
O2 C1 C6 C5 179.58(15) . .
C2 C1 C6 C5 0.9(3) . .
O2 C1 C6 C14 -0.3(2) . 2_666
C2 C1 C6 C14 -178.97(16) . 2_666
C4 C7 C15 C16 128.33(18) . .
C13 C7 C15 C16 -103.3(2) . .
C4 C7 C15 C20 -52.8(2) . .
C13 C7 C15 C20 75.5(2) . .
C20 C15 C16 C17 -0.6(3) . .
C7 C15 C16 C17 178.26(18) . .
C15 C16 C17 C18 -0.6(3) . .
C16 C17 C18 C19 0.8(3) . .
C21 O5 C19 C20 -1.4(3) . .
C21 O5 C19 C18 178.29(17) . .
C17 C18 C19 O5 -179.59(18) . .
C17 C18 C19 C20 0.1(3) . .
O5 C19 C20 C15 178.38(17) . .
C18 C19 C20 C15 -1.3(3) . .
C16 C15 C20 C19 1.5(3) . .
C7 C15 C20 C19 -177.32(16) . .
C6 C14 C22 C23 54.7(2) 2_666 .
C11 C14 C22 C23 -73.7(2) . .
C6 C14 C22 C27 -127.35(17) 2_666 .
C11 C14 C22 C27 104.31(19) . .
C27 C22 C23 C24 -4.1(3) . .
C14 C22 C23 C24 173.82(17) . .
C22 C23 C24 C25 2.8(3) . .
C23 C24 C25 C26 0.5(3) . .
C28 O6 C26 C27 3.5(3) . .
C28 O6 C26 C25 -177.73(18) . .
C24 C25 C26 O6 178.59(18) . .
C24 C25 C26 C27 -2.5(3) . .
O6 C26 C27 C22 179.98(17) . .
C25 C26 C27 C22 1.2(3) . .
C23 C22 C27 C26 2.1(3) . .
C14 C22 C27 C26 -175.90(17) . .
