#------------------------------------------------------------------------------
#$Date: 2016-01-01 10:52:16 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171865 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/36/7223661.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_7223661
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         '2(C60H56O12), 18(C2H6OS)'
_chemical_formula_sum            'C156 H220 O42 S18'
_chemical_formula_weight         3344.40
_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                99.446(2)
_cell_angle_beta                 101.639(2)
_cell_angle_gamma                114.753(2)
_cell_formula_units_Z            1
_cell_length_a                   13.887(2)
_cell_length_b                   15.638(2)
_cell_length_c                   23.205(3)
_cell_measurement_reflns_used    3806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      2.2
_cell_volume                     4303.6(10)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41672
_diffrn_reflns_theta_full        24.88
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         0.93
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_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    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         14853
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0655
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                8449
_reflns_number_total             14853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01792k2.cif
_cod_data_source_block           Cocrystal11
_cod_original_cell_volume        4303.5(11)
_cod_database_code               7223661
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
S1H S 0.69702(9) 0.04086(8) 0.06946(6) 0.0279(3) Uani 1 1 d . . .
O1H O 0.6013(2) -0.0461(2) 0.01995(15) 0.0349(8) Uani 1 1 d . . .
C1H C 0.7905(4) 0.1012(3) 0.0304(2) 0.0254(11) Uani 1 1 d . . .
H1H1 H 0.8093 0.0547 0.0078 0.038 Uiso 1 1 calc R . .
H1H2 H 0.8584 0.1555 0.0601 0.038 Uiso 1 1 calc R . .
H1H3 H 0.7556 0.1268 0.0016 0.038 Uiso 1 1 calc R . .
C2H C 0.7761(4) -0.0082(3) 0.1092(2) 0.0318(12) Uani 1 1 d . . .
H2H1 H 0.7318 -0.0517 0.1303 0.048 Uiso 1 1 calc R . .
H2H2 H 0.8439 0.0455 0.1393 0.048 Uiso 1 1 calc R . .
H2H3 H 0.7960 -0.0455 0.0798 0.048 Uiso 1 1 calc R . .
S1E S 0.80682(10) 0.47157(9) 0.31653(6) 0.0309(3) Uani 1 1 d . . .
S1G S 0.92591(10) 0.26827(8) 0.24361(5) 0.0282(3) Uani 1 1 d . . .
S1J S 0.92542(10) 0.50766(9) 0.56567(6) 0.0356(3) Uani 1 1 d . A 1
O7 O 0.5547(2) 0.1628(2) -0.05853(13) 0.0253(7) Uani 1 1 d . . .
H7 H 0.5082 0.1236 -0.0450 0.030 Uiso 1 1 calc R . .
O10 O 1.3343(2) 0.5602(2) 0.06493(14) 0.0241(7) Uani 1 1 d . . .
H10 H 1.3454 0.5115 0.0562 0.029 Uiso 1 1 calc R . .
O1G O 0.9244(3) 0.2307(2) 0.17942(14) 0.0331(8) Uani 1 1 d . . .
O9 O 1.0384(3) 0.3196(2) 0.11111(14) 0.0270(7) Uani 1 1 d . . .
H9 H 1.0009 0.3161 0.1357 0.032 Uiso 1 1 calc R . .
O1 O 0.8556(3) 0.2499(2) 0.40335(13) 0.0330(8) Uani 1 1 d . . .
H1 H 0.9237 0.2885 0.4119 0.040 Uiso 1 1 calc R . .
O11 O 0.8788(3) 0.7904(2) 0.19416(15) 0.0345(8) Uani 1 1 d . . .
O3 O 0.5740(3) 0.2465(2) 0.42517(15) 0.0360(9) Uani 1 1 d . . .
H3 H 0.5497 0.2852 0.4366 0.043 Uiso 1 1 calc R . .
O1E O 0.8392(3) 0.5558(2) 0.37191(15) 0.0396(9) Uani 1 1 d . . .
O8 O 0.7488(2) 0.3145(2) 0.15695(13) 0.0246(7) Uani 1 1 d . . .
H8 H 0.6882 0.2732 0.1594 0.030 Uiso 1 1 calc R . .
O2 O 0.9660(3) 0.2870(2) 0.62006(13) 0.0404(9) Uani 1 1 d . . .
H2 H 1.0198 0.3379 0.6192 0.049 Uiso 1 1 calc R . .
O1J O 0.9415(3) 0.6119(2) 0.57633(14) 0.0349(8) Uani 1 1 d . A 1
C35 C 0.8312(3) 0.3610(3) 0.02211(19) 0.0192(10) Uani 1 1 d . . .
H35 H 0.8944 0.4042 0.0127 0.023 Uiso 1 1 calc R . .
C39 C 1.1822(3) 0.4402(3) 0.08808(19) 0.0198(10) Uani 1 1 d . . .
H39 H 1.2073 0.3932 0.0786 0.024 Uiso 1 1 calc R . .
C41 C 1.2053(3) 0.6038(3) 0.09734(18) 0.0159(9) Uani 1 1 d . . .
O4 O 0.2145(3) 0.0110(3) 0.4245(2) 0.0616(12) Uani 1 1 d . . .
H4 H 0.2069 0.0620 0.4308 0.074 Uiso 1 1 calc R . .
C34 C 0.8378(3) 0.3677(3) 0.0836(2) 0.0193(10) Uani 1 1 d . . .
O6 O 0.3770(3) -0.4398(2) 0.29887(15) 0.0439(10) Uani 1 1 d . . .
C33 C 0.7449(3) 0.3037(3) 0.09670(19) 0.0199(10) Uani 1 1 d . . .
C53 C 1.2437(3) 0.7816(3) 0.12572(19) 0.0183(10) Uani 1 1 d . . .
C42 C 1.1092(3) 0.5751(3) 0.11436(18) 0.0174(9) Uani 1 1 d . . .
H42 H 1.0842 0.6222 0.1236 0.021 Uiso 1 1 calc R . .
C50 C 0.8628(3) 0.5669(3) 0.1083(2) 0.0227(10) Uani 1 1 d . . .
H50 H 0.8338 0.5283 0.0668 0.027 Uiso 1 1 calc R . .
C36 C 0.7375(3) 0.2948(3) -0.02589(19) 0.0172(9) Uani 1 1 d . . .
C43 C 1.0464(3) 0.4807(3) 0.11888(18) 0.0171(9) Uani 1 1 d . . .
C3 C 0.8883(4) 0.2432(3) 0.5631(2) 0.0333(12) Uani 1 1 d . . .
C32 C 0.6508(3) 0.2333(3) 0.04951(19) 0.0198(10) Uani 1 1 d . . .
H32 H 0.5891 0.1878 0.0588 0.024 Uiso 1 1 calc R . .
C7 C 0.6353(4) 0.1037(3) 0.38650(19) 0.0260(11) Uani 1 1 d . . .
H6 H 0.6502 0.1535 0.3629 0.031 Uiso 1 1 calc R . .
C46 C 0.9550(3) 0.5945(3) 0.2123(2) 0.0223(10) Uani 1 1 d . . .
H46 H 0.9906 0.5754 0.2433 0.027 Uiso 1 1 calc R . .
C57 C 1.2819(4) 0.9029(3) 0.2194(2) 0.0265(11) Uani 1 1 d . . .
H57 H 1.3222 0.9354 0.2614 0.032 Uiso 1 1 calc R . .
O12 O 1.1818(3) 1.0001(3) 0.21409(17) 0.0520(11) Uani 1 1 d . . .
C6 C 0.7254(4) 0.1521(3) 0.4481(2) 0.0309(12) Uani 1 1 d . . .
C37 C 0.9368(3) 0.4505(3) 0.13498(19) 0.0171(9) Uani 1 1 d . . .
H37 H 0.9444 0.4253 0.1717 0.021 Uiso 1 1 calc R . .
C15 C 0.6376(4) 0.0167(3) 0.3489(2) 0.0292(11) Uani 1 1 d . . .
C45 C 0.9154(3) 0.5377(3) 0.15253(19) 0.0168(9) Uani 1 1 d . . .
C40 C 1.2405(3) 0.5335(3) 0.08323(19) 0.0198(10) Uani 1 1 d . . .
C48 C 0.8936(4) 0.7083(3) 0.1840(2) 0.0255(11) Uani 1 1 d . . .
C8 C 0.4954(4) 0.1523(3) 0.4161(2) 0.0298(12) Uani 1 1 d . . .
C31 C 0.6471(3) 0.2297(3) -0.0105(2) 0.0197(10) Uani 1 1 d . . .
C2 C 0.9131(4) 0.2690(3) 0.5116(2) 0.0302(12) Uani 1 1 d . . .
H11 H 0.9855 0.3179 0.5154 0.036 Uiso 1 1 calc R . .
C55 C 1.1413(4) 0.8740(3) 0.1287(2) 0.0351(12) Uani 1 1 d . . .
H55 H 1.0846 0.8871 0.1084 0.042 Uiso 1 1 calc R . .
C47 C 0.9443(4) 0.6804(3) 0.2288(2) 0.0245(11) Uani 1 1 d . . .
H47 H 0.9720 0.7183 0.2704 0.029 Uiso 1 1 calc R . .
C44 C 1.2718(3) 0.7071(3) 0.09231(19) 0.0188(10) Uani 1 1 d . . .
H44 H 1.3517 0.7281 0.1133 0.023 Uiso 1 1 calc R . .
C49 C 0.8514(4) 0.6509(3) 0.1232(2) 0.0285(11) Uani 1 1 d . . .
H49 H 0.8151 0.6695 0.0922 0.034 Uiso 1 1 calc R . .
C56 C 1.2035(4) 0.9263(3) 0.1893(2) 0.0315(12) Uani 1 1 d . . .
C58 C 1.3010(3) 0.8307(3) 0.1870(2) 0.0211(10) Uani 1 1 d . . .
H58 H 1.3550 0.8150 0.2077 0.025 Uiso 1 1 calc R . .
C29 C 0.3265(5) -0.4995(4) 0.2363(2) 0.0518(16) Uani 1 1 d . . .
H29A H 0.3489 -0.4588 0.2083 0.062 Uiso 1 1 calc R . .
H29B H 0.2444 -0.5310 0.2262 0.062 Uiso 1 1 calc R . .
C38 C 1.0874(3) 0.4141(3) 0.10664(19) 0.0202(10) Uani 1 1 d . . .
C54 C 1.1616(4) 0.8029(3) 0.0977(2) 0.0252(11) Uani 1 1 d . . .
H54 H 1.1183 0.7679 0.0563 0.030 Uiso 1 1 calc R . .
C5 C 0.7052(4) 0.1280(3) 0.5007(2) 0.0356(13) Uani 1 1 d . . .
H5 H 0.6333 0.0784 0.4970 0.043 Uiso 1 1 calc R . .
C14 C 0.2520(4) -0.1499(3) 0.3847(2) 0.0338(13) Uani 1 1 d . . .
H14 H 0.1841 -0.1614 0.3529 0.041 Uiso 1 1 calc R . .
C23 C 0.2877(4) -0.2252(3) 0.3600(2) 0.0338(13) Uani 1 1 d . . .
C12 C 0.4414(4) -0.0181(3) 0.38663(19) 0.0286(11) Uani 1 1 d . . .
H12 H 0.4578 -0.0697 0.3727 0.034 Uiso 1 1 calc R . .
C13 C 0.5213(4) 0.0779(3) 0.39533(19) 0.0273(11) Uani 1 1 d . . .
C20 C 0.5999(4) -0.0101(4) 0.2857(2) 0.0402(13) Uani 1 1 d . . .
H20 H 0.5768 0.0296 0.2658 0.048 Uiso 1 1 calc R . .
C25 C 0.2715(4) -0.3509(4) 0.2767(2) 0.0354(13) Uani 1 1 d . . .
H25 H 0.2392 -0.3878 0.2348 0.042 Uiso 1 1 calc R . .
C1 C 0.8333(4) 0.2241(3) 0.4547(2) 0.0294(12) Uani 1 1 d . . .
C28 C 0.3659(4) -0.2421(4) 0.3980(2) 0.0382(14) Uani 1 1 d . . .
H28 H 0.3994 -0.2044 0.4397 0.046 Uiso 1 1 calc R . .
C1G C 0.8079(4) 0.1756(4) 0.2544(2) 0.0371(13) Uani 1 1 d . . .
H1G1 H 0.7401 0.1715 0.2284 0.056 Uiso 1 1 calc R . .
H1G2 H 0.8104 0.1916 0.2974 0.056 Uiso 1 1 calc R . .
H1G3 H 0.8080 0.1124 0.2431 0.056 Uiso 1 1 calc R . .
C22 C 0.5884(5) -0.3738(4) 0.1742(3) 0.0506(16) Uani 1 1 d . . .
H22A H 0.6653 -0.3633 0.1846 0.076 Uiso 1 1 calc R . .
H22B H 0.5537 -0.4010 0.1298 0.076 Uiso 1 1 calc R . .
H22C H 0.5466 -0.4197 0.1950 0.076 Uiso 1 1 calc R . .
C26 C 0.3466(4) -0.3677(4) 0.3154(2) 0.0382(13) Uani 1 1 d . . .
C27 C 0.3956(4) -0.3115(4) 0.3768(2) 0.0383(13) Uani 1 1 d . . .
H27 H 0.4490 -0.3215 0.4035 0.046 Uiso 1 1 calc R . .
C24 C 0.2430(4) -0.2793(3) 0.2993(2) 0.0328(12) Uani 1 1 d . . .
H24 H 0.1916 -0.2676 0.2722 0.039 Uiso 1 1 calc R . .
C1E C 0.7076(4) 0.4772(4) 0.2580(2) 0.0375(13) Uani 1 1 d . . .
H1E1 H 0.6461 0.4761 0.2729 0.056 Uiso 1 1 calc R . .
H1E2 H 0.6790 0.4207 0.2222 0.056 Uiso 1 1 calc R . .
H1E3 H 0.7429 0.5379 0.2464 0.056 Uiso 1 1 calc R . .
O5 O 0.6278(4) -0.2451(4) 0.2539(3) 0.0938(17) Uani 1 1 d . . .
C2G C 1.0296(4) 0.2506(4) 0.2915(2) 0.0449(14) Uani 1 1 d . . .
H2G1 H 1.0091 0.1807 0.2815 0.067 Uiso 1 1 calc R . .
H2G2 H 1.0354 0.2740 0.3345 0.067 Uiso 1 1 calc R . .
H2G3 H 1.1013 0.2874 0.2847 0.067 Uiso 1 1 calc R . .
C9 C 0.3954(4) 0.1315(4) 0.4274(2) 0.0401(14) Uani 1 1 d . . .
H13 H 0.3797 0.1831 0.4421 0.048 Uiso 1 1 calc R . .
C51 C 0.9302(5) 0.8556(4) 0.2551(2) 0.0497(16) Uani 1 1 d . . .
H51A H 1.0110 0.8765 0.2682 0.060 Uiso 1 1 calc R . .
H51B H 0.8968 0.8228 0.2844 0.060 Uiso 1 1 calc R . .
C11 C 0.3389(4) -0.0429(3) 0.3972(2) 0.0319(12) Uani 1 1 d . . .
C4 C 0.7822(4) 0.1708(4) 0.5582(2) 0.0361(13) Uani 1 1 d . . .
C2E C 0.7152(4) 0.3643(3) 0.3315(2) 0.0422(14) Uani 1 1 d . . .
H2E1 H 0.7573 0.3481 0.3632 0.063 Uiso 1 1 calc R . .
H2E2 H 0.6792 0.3098 0.2939 0.063 Uiso 1 1 calc R . .
H2E3 H 0.6585 0.3756 0.3455 0.063 Uiso 1 1 calc R . .
C10 C 0.3170(4) 0.0336(4) 0.4172(2) 0.0417(14) Uani 1 1 d . . .
C16 C 0.6704(4) -0.0442(4) 0.3755(3) 0.0488(15) Uani 1 1 d . . .
H16 H 0.6976 -0.0267 0.4189 0.059 Uiso 1 1 calc R . .
C18 C 0.6287(5) -0.1520(4) 0.2808(4) 0.072(2) Uani 1 1 d . . .
C59 C 1.2408(5) 1.0532(5) 0.2778(3) 0.072(2) Uani 1 1 d . . .
H59A H 1.3216 1.0758 0.2857 0.086 Uiso 1 1 calc R . .
H59B H 1.2141 1.0105 0.3043 0.086 Uiso 1 1 calc R . .
C1J C 0.8873(5) 0.4712(4) 0.6300(2) 0.0471(15) Uani 1 1 d . A 1
H1J1 H 0.9500 0.5109 0.6674 0.071 Uiso 1 1 calc R A 1
H1J2 H 0.8676 0.4018 0.6244 0.071 Uiso 1 1 calc R A 1
H1J3 H 0.8233 0.4810 0.6338 0.071 Uiso 1 1 calc R A 1
C21 C 0.5878(6) -0.2605(8) 0.1983(4) 0.112(4) Uani 1 1 d . . .
H21A H 0.6358 -0.2095 0.1819 0.135 Uiso 1 1 calc R . .
H21B H 0.5118 -0.2673 0.1876 0.135 Uiso 1 1 calc R . .
C19 C 0.5946(4) -0.0945(5) 0.2501(3) 0.0577(18) Uani 1 1 d . . .
H19 H 0.5688 -0.1122 0.2066 0.069 Uiso 1 1 calc R . .
C52 C 0.9096(6) 0.9437(4) 0.2527(3) 0.068(2) Uani 1 1 d . . .
H52A H 0.9458 0.9769 0.2249 0.103 Uiso 1 1 calc R . .
H52B H 0.9404 0.9895 0.2938 0.103 Uiso 1 1 calc R . .
H52C H 0.8295 0.9214 0.2378 0.103 Uiso 1 1 calc R . .
C17 C 0.6658(5) -0.1265(5) 0.3431(4) 0.073(2) Uani 1 1 d . . .
H17 H 0.6882 -0.1662 0.3635 0.088 Uiso 1 1 calc R . .
C2J C 0.7944(5) 0.4345(4) 0.5085(3) 0.0577(17) Uani 1 1 d . A 1
H2J1 H 0.7370 0.4448 0.5223 0.086 Uiso 1 1 calc R A 1
H2J2 H 0.7761 0.3651 0.5013 0.086 Uiso 1 1 calc R A 1
H2J3 H 0.7981 0.4531 0.4704 0.086 Uiso 1 1 calc R A 1
C30 C 0.3651(6) -0.5763(5) 0.2297(3) 0.072(2) Uani 1 1 d . . .
H30A H 0.4466 -0.5443 0.2417 0.108 Uiso 1 1 calc R . .
H30B H 0.3349 -0.6163 0.1869 0.108 Uiso 1 1 calc R . .
H30C H 0.3390 -0.6184 0.2560 0.108 Uiso 1 1 calc R . .
C60 C 1.2187(7) 1.1392(6) 0.2908(4) 0.132(4) Uani 1 1 d . . .
H60A H 1.2340 1.1747 0.2600 0.198 Uiso 1 1 calc R . .
H60B H 1.2669 1.1831 0.3316 0.198 Uiso 1 1 calc R . .
H60C H 1.1407 1.1161 0.2895 0.198 Uiso 1 1 calc R . .
S1B S 0.43708(10) 0.38631(9) 0.00043(6) 0.0334(3) Uani 1 1 d . . .
O1B O 0.3587(3) 0.3972(2) 0.03336(18) 0.0471(10) Uani 1 1 d . . .
C1B C 0.5562(4) 0.4040(4) 0.0565(2) 0.0412(13) Uani 1 1 d . . .
H1B1 H 0.5975 0.4728 0.0810 0.062 Uiso 1 1 calc R . .
H1B2 H 0.6039 0.3871 0.0362 0.062 Uiso 1 1 calc R . .
H1B3 H 0.5331 0.3619 0.0832 0.062 Uiso 1 1 calc R . .
C2B C 0.3810(4) 0.2587(3) -0.0335(3) 0.0473(15) Uani 1 1 d . . .
H2B1 H 0.3684 0.2239 -0.0021 0.071 Uiso 1 1 calc R . .
H2B2 H 0.4332 0.2465 -0.0520 0.071 Uiso 1 1 calc R . .
H2B3 H 0.3102 0.2352 -0.0653 0.071 Uiso 1 1 calc R . .
S1D S 0.47430(12) 0.41407(10) 0.39982(6) 0.0442(4) Uani 1 1 d . . .
O1D O 0.5144(3) 0.3885(2) 0.45704(15) 0.0438(9) Uani 1 1 d . . .
C1D C 0.5683(5) 0.5403(4) 0.4107(3) 0.0554(16) Uani 1 1 d . . .
H1D1 H 0.5751 0.5796 0.4503 0.083 Uiso 1 1 calc R . .
H1D2 H 0.5398 0.5633 0.3777 0.083 Uiso 1 1 calc R . .
H1D3 H 0.6415 0.5470 0.4102 0.083 Uiso 1 1 calc R . .
C2D C 0.3562(5) 0.4273(4) 0.4062(3) 0.0491(15) Uani 1 1 d . . .
H2D1 H 0.2968 0.3641 0.4052 0.074 Uiso 1 1 calc R . .
H2D2 H 0.3304 0.4495 0.3719 0.074 Uiso 1 1 calc R . .
H2D3 H 0.3759 0.4757 0.4449 0.074 Uiso 1 1 calc R . .
S1C S 0.15946(12) 0.16180(10) 0.06399(9) 0.0588(5) Uani 1 1 d . . .
S1F S 0.4657(4) 0.1269(4) 0.1822(3) 0.0276(19) Uiso 0.40 1 d PD B 1
O1F O 0.5756(4) 0.2117(4) 0.1908(3) 0.0303(18) Uiso 0.40 1 d PD B 1
O1C O 0.1758(4) 0.0798(3) 0.0317(3) 0.108(2) Uani 1 1 d . . .
C2C C 0.0656(4) 0.1095(4) 0.1058(3) 0.0456(14) Uani 1 1 d . . .
H2C1 H -0.0038 0.0549 0.0775 0.068 Uiso 1 1 calc R . .
H2C2 H 0.0497 0.1595 0.1268 0.068 Uiso 1 1 calc R . .
H2C3 H 0.0993 0.0853 0.1361 0.068 Uiso 1 1 calc R . .
C1C C 0.0671(5) 0.1764(4) 0.0064(3) 0.0520(16) Uani 1 1 d . . .
H1C1 H 0.1054 0.2038 -0.0224 0.078 Uiso 1 1 calc R . .
H1C2 H 0.0422 0.2209 0.0253 0.078 Uiso 1 1 calc R . .
H1C3 H 0.0026 0.1124 -0.0156 0.078 Uiso 1 1 calc R . .
C2F C 0.4597(10) 0.0241(7) 0.1316(6) 0.014(4) Uiso 0.40 1 d PD B 1
H2F1 H 0.5125 0.0048 0.1528 0.021 Uiso 0.40 1 calc PR B 1
H2F2 H 0.4789 0.0420 0.0954 0.021 Uiso 0.40 1 calc PR B 1
H2F3 H 0.3843 -0.0309 0.1189 0.021 Uiso 0.40 1 calc PR B 1
C1F C 0.3649(10) 0.1378(10) 0.1316(6) 0.029(3) Uiso 0.40 1 d PD B 1
H1F1 H 0.3553 0.1929 0.1512 0.043 Uiso 0.40 1 calc PR B 1
H1F2 H 0.2944 0.0772 0.1196 0.043 Uiso 0.40 1 calc PR B 1
H1F3 H 0.3876 0.1495 0.0951 0.043 Uiso 0.40 1 calc PR B 1
S2F S 0.4596(3) 0.1631(3) 0.14706(17) 0.0194(8) Uiso 0.30 1 d PD C 2
C4F C 0.4080(11) 0.0397(8) 0.1201(5) 0.009(3) Uiso 0.30 1 d PD C 2
H4F1 H 0.4407 0.0256 0.0885 0.013 Uiso 0.30 1 calc PR C 2
H4F2 H 0.3270 0.0090 0.1026 0.013 Uiso 0.30 1 calc PR C 2
H4F3 H 0.4266 0.0134 0.1538 0.013 Uiso 0.30 1 calc PR C 2
C3F C 0.3865(10) 0.1616(10) 0.2020(6) 0.022(3) Uiso 0.30 1 d PD C 2
H3F1 H 0.4061 0.2290 0.2230 0.032 Uiso 0.30 1 calc PR C 2
H3F2 H 0.4070 0.1301 0.2321 0.032 Uiso 0.30 1 calc PR C 2
H3F3 H 0.3063 0.1249 0.1813 0.032 Uiso 0.30 1 calc PR C 2
O2F O 0.5756(4) 0.2117(4) 0.1908(3) 0.0303(18) Uiso 0.30 1 d PD C 2
C1I C -0.0292(9) 0.0759(9) 0.4385(6) 0.027(3) Uiso 0.40 1 d PD D 1
H1I1 H -0.0775 0.0560 0.3964 0.041 Uiso 0.40 1 calc PR D 1
H1I2 H -0.0703 0.0818 0.4673 0.041 Uiso 0.40 1 calc PR D 1
H1I3 H -0.0049 0.0266 0.4442 0.041 Uiso 0.40 1 calc PR D 1
S1I S 0.0840(3) 0.1863(3) 0.45158(18) 0.0289(9) Uiso 0.40 1 d PD D 1
O1I O 0.1550(7) 0.1669(6) 0.4174(4) 0.034(2) Uiso 0.40 1 d PD D 1
C2I C 0.1534(12) 0.2064(13) 0.5235(5) 0.072(5) Uiso 0.40 1 d PD D 1
H2I1 H 0.2214 0.2692 0.5366 0.108 Uiso 0.40 1 calc PR D 1
H2I2 H 0.1728 0.1535 0.5268 0.108 Uiso 0.40 1 calc PR D 1
H2I3 H 0.1068 0.2082 0.5499 0.108 Uiso 0.40 1 calc PR D 1
S2I S 0.1081(5) 0.1284(4) 0.5017(3) 0.0597(15) Uiso 0.30 1 d PD E 2
O2I O 0.2016(11) 0.1595(12) 0.4784(7) 0.086(5) Uiso 0.30 1 d PD E 2
C4I C 0.1396(15) 0.2305(14) 0.5549(8) 0.062(6) Uiso 0.30 1 d PD E 2
H4I1 H 0.2056 0.2465 0.5883 0.092 Uiso 0.30 1 calc PR E 2
H4I2 H 0.0769 0.2197 0.5712 0.092 Uiso 0.30 1 calc PR E 2
H4I3 H 0.1547 0.2849 0.5364 0.092 Uiso 0.30 1 calc PR E 2
C3I C -0.0034(14) 0.117(2) 0.4482(8) 0.072(9) Uiso 0.30 1 d PD E 2
H3I1 H -0.0298 0.0595 0.4137 0.108 Uiso 0.30 1 calc PR E 2
H3I2 H 0.0186 0.1761 0.4335 0.108 Uiso 0.30 1 calc PR E 2
H3I3 H -0.0631 0.1103 0.4665 0.108 Uiso 0.30 1 calc PR E 2
S3I S 0.1151(5) 0.2043(4) 0.4767(3) 0.0425(14) Uiso 0.30 1 d PD F 3
C5I C -0.0026(18) 0.087(2) 0.4392(12) 0.19(3) Uiso 0.30 1 d PD F 3
H5I1 H -0.0339 0.0846 0.3967 0.283 Uiso 0.30 1 calc PR F 3
H5I2 H -0.0589 0.0772 0.4606 0.283 Uiso 0.30 1 calc PR F 3
H5I3 H 0.0202 0.0360 0.4397 0.283 Uiso 0.30 1 calc PR F 3
O3I O 0.1945(12) 0.1869(12) 0.4497(7) 0.068(5) Uiso 0.30 1 d PD F 3
C6I C 0.1471(16) 0.1846(17) 0.5456(7) 0.051(6) Uiso 0.30 1 d PD F 3
H6I1 H 0.2125 0.2434 0.5737 0.076 Uiso 0.30 1 calc PR F 3
H6I2 H 0.1633 0.1290 0.5410 0.076 Uiso 0.30 1 calc PR F 3
H6I3 H 0.0840 0.1700 0.5620 0.076 Uiso 0.30 1 calc PR F 3
S3F S 0.4749(5) 0.1188(5) 0.1887(3) 0.020(2) Uiso 0.30 1 d PD G 3
O3F O 0.5890(8) 0.1914(8) 0.1922(5) 0.019(3) Uiso 0.30 1 d PD G 3
C5F C 0.402(2) 0.169(2) 0.1480(15) 0.117(14) Uiso 0.30 1 d PD G 3
H5F1 H 0.4009 0.2219 0.1765 0.175 Uiso 0.30 1 calc PR G 3
H5F2 H 0.3252 0.1177 0.1265 0.175 Uiso 0.30 1 calc PR G 3
H5F3 H 0.4380 0.1946 0.1181 0.175 Uiso 0.30 1 calc PR G 3
C6F C 0.458(2) 0.0299(15) 0.1252(14) 0.12(2) Uiso 0.30 1 d PD G 3
H6F1 H 0.4947 -0.0078 0.1386 0.185 Uiso 0.30 1 calc PR G 3
H6F2 H 0.4902 0.0621 0.0960 0.185 Uiso 0.30 1 calc PR G 3
H6F3 H 0.3781 -0.0143 0.1053 0.185 Uiso 0.30 1 calc PR G 3
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
O1H S1H C1H 104.5(2) . .
O1H S1H C2H 105.3(2) . .
C1H S1H C2H 98.2(2) . .
S1H C1H H1H1 109.5 . .
S1H C1H H1H2 109.5 . .
H1H1 C1H H1H2 109.5 . .
S1H C1H H1H3 109.5 . .
H1H1 C1H H1H3 109.5 . .
H1H2 C1H H1H3 109.5 . .
S1H C2H H2H1 109.5 . .
S1H C2H H2H2 109.5 . .
H2H1 C2H H2H2 109.5 . .
S1H C2H H2H3 109.5 . .
H2H1 C2H H2H3 109.5 . .
H2H2 C2H H2H3 109.5 . .
O1E S1E C2E 106.0(2) . .
O1E S1E C1E 106.2(2) . .
C2E S1E C1E 97.7(2) . .
O1G S1G C1G 105.7(2) . .
O1G S1G C2G 105.0(2) . .
C1G S1G C2G 97.8(3) . .
O1J S1J C2J 105.0(3) . .
O1J S1J C1J 104.5(2) . .
C2J S1J C1J 98.9(3) . .
C31 O7 H7 109.5 . .
C40 O10 H10 109.5 . .
C38 O9 H9 109.5 . .
C1 O1 H1 109.5 . .
C48 O11 C51 116.7(4) . .
C8 O3 H3 109.5 . .
C33 O8 H8 109.5 . .
C3 O2 H2 109.5 . .
C36 C35 C34 123.4(4) . .
C36 C35 H35 118.3 . .
C34 C35 H35 118.3 . .
C40 C39 C38 120.8(4) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C42 C41 C40 117.4(4) . .
C42 C41 C44 122.9(4) . .
C40 C41 C44 119.6(4) . .
C10 O4 H4 109.5 . .
C33 C34 C35 117.6(4) . .
C33 C34 C37 120.4(4) . .
C35 C34 C37 121.4(4) . .
C26 O6 C29 116.5(4) . .
O8 C33 C34 117.6(4) . .
O8 C33 C32 121.9(4) . .
C34 C33 C32 120.5(4) . .
C58 C53 C54 117.4(4) . .
C58 C53 C44 119.7(4) . .
C54 C53 C44 122.9(4) . .
C41 C42 C43 124.0(4) . .
C41 C42 H42 118.0 . .
C43 C42 H42 118.0 . .
C49 C50 C45 121.6(4) . .
C49 C50 H50 119.2 . .
C45 C50 H50 119.2 . .
C35 C36 C31 116.9(4) . .
C35 C36 C44 123.0(4) . 2_765
C31 C36 C44 120.0(4) . 2_765
C38 C43 C42 116.4(4) . .
C38 C43 C37 121.3(4) . .
C42 C43 C37 122.2(4) . .
O2 C3 C2 121.6(4) . .
O2 C3 C4 118.0(4) . .
C2 C3 C4 120.3(4) . .
C31 C32 C33 120.1(4) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C15 C7 C6 113.0(4) . .
C15 C7 C13 112.2(4) . .
C6 C7 C13 110.3(4) . .
C15 C7 H6 107.0 . .
C6 C7 H6 107.0 . .
C13 C7 H6 107.0 . .
C45 C46 C47 121.9(4) . .
C45 C46 H46 119.1 . .
C47 C46 H46 119.1 . .
C56 C57 C58 119.1(4) . .
C56 C57 H57 120.4 . .
C58 C57 H57 120.4 . .
C56 O12 C59 117.1(4) . .
C5 C6 C1 116.5(4) . .
C5 C6 C7 121.7(4) . .
C1 C6 C7 121.8(4) . .
C45 C37 C34 110.7(3) . .
C45 C37 C43 111.7(3) . .
C34 C37 C43 112.2(3) . .
C45 C37 H37 107.3 . .
C34 C37 H37 107.3 . .
C43 C37 H37 107.3 . .
C20 C15 C16 116.6(5) . .
C20 C15 C7 120.9(4) . .
C16 C15 C7 122.4(5) . .
C46 C45 C50 117.7(4) . .
C46 C45 C37 120.9(4) . .
C50 C45 C37 121.2(4) . .
O10 C40 C39 121.4(4) . .
O10 C40 C41 118.1(4) . .
C39 C40 C41 120.5(4) . .
C47 C48 O11 124.6(4) . .
C47 C48 C49 119.9(4) . .
O11 C48 C49 115.5(4) . .
O3 C8 C9 121.5(4) . .
O3 C8 C13 117.1(4) . .
C9 C8 C13 121.4(4) . .
C32 C31 O7 122.0(4) . .
C32 C31 C36 121.4(4) . .
O7 C31 C36 116.6(4) . .
C3 C2 C1 120.6(4) . .
C3 C2 H11 119.7 . .
C1 C2 H11 119.7 . .
C54 C55 C56 120.5(4) . .
C54 C55 H55 119.8 . .
C56 C55 H55 119.8 . .
C48 C47 C46 119.1(4) . .
C48 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
C36 C44 C53 113.7(3) 2_765 .
C36 C44 C41 110.3(3) 2_765 .
C53 C44 C41 113.0(3) . .
C36 C44 H44 106.4 2_765 .
C53 C44 H44 106.4 . .
C41 C44 H44 106.4 . .
C50 C49 C48 119.7(4) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
O12 C56 C57 125.3(4) . .
O12 C56 C55 115.4(4) . .
C57 C56 C55 119.3(4) . .
C53 C58 C57 122.1(4) . .
C53 C58 H58 118.9 . .
C57 C58 H58 118.9 . .
O6 C29 C30 107.6(4) . .
O6 C29 H29A 110.2 . .
C30 C29 H29A 110.2 . .
O6 C29 H29B 110.2 . .
C30 C29 H29B 110.2 . .
H29A C29 H29B 108.5 . .
O9 C38 C39 115.2(4) . .
O9 C38 C43 124.0(4) . .
C39 C38 C43 120.8(4) . .
C55 C54 C53 121.4(4) . .
C55 C54 H54 119.3 . .
C53 C54 H54 119.3 . .
C4 C5 C6 124.7(4) . .
C4 C5 H5 117.7 . .
C6 C5 H5 117.7 . .
C23 C14 C11 114.3(4) . .
C23 C14 C4 108.3(4) . 2_656
C11 C14 C4 112.1(4) . 2_656
C23 C14 H14 107.2 . .
C11 C14 H14 107.2 . .
C4 C14 H14 107.2 2_656 .
C24 C23 C28 117.6(5) . .
C24 C23 C14 120.9(5) . .
C28 C23 C14 121.4(4) . .
C13 C12 C11 123.8(5) . .
C13 C12 H12 118.1 . .
C11 C12 H12 118.1 . .
C12 C13 C8 117.0(4) . .
C12 C13 C7 122.9(4) . .
C8 C13 C7 120.1(4) . .
C15 C20 C19 121.7(6) . .
C15 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C26 C25 C24 119.7(5) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
O1 C1 C2 121.5(4) . .
O1 C1 C6 117.8(4) . .
C2 C1 C6 120.7(4) . .
C27 C28 C23 121.9(5) . .
C27 C28 H28 119.1 . .
C23 C28 H28 119.1 . .
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 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C26 O6 124.7(5) . .
C25 C26 C27 119.8(5) . .
O6 C26 C27 115.5(5) . .
C28 C27 C26 119.5(5) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C23 C24 C25 121.5(5) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
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 . .
C21 O5 C18 103.2(7) . .
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 . .
C8 C9 C10 119.6(5) . .
C8 C9 H13 120.2 . .
C10 C9 H13 120.2 . .
O11 C51 C52 106.1(4) . .
O11 C51 H51A 110.5 . .
C52 C51 H51A 110.5 . .
O11 C51 H51B 110.5 . .
C52 C51 H51B 110.5 . .
H51A C51 H51B 108.7 . .
C10 C11 C12 117.0(4) . .
C10 C11 C14 121.2(4) . .
C12 C11 C14 121.8(5) . .
C5 C4 C3 117.2(4) . .
C5 C4 C14 121.0(4) . 2_656
C3 C4 C14 121.3(4) . 2_656
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 . .
O4 C10 C11 118.1(4) . .
O4 C10 C9 120.6(5) . .
C11 C10 C9 121.3(5) . .
C17 C16 C15 123.8(6) . .
C17 C16 H16 118.1 . .
C15 C16 H16 118.1 . .
C17 C18 C19 121.1(6) . .
C17 C18 O5 110.8(7) . .
C19 C18 O5 128.1(7) . .
O12 C59 C60 107.0(5) . .
O12 C59 H59A 110.3 . .
C60 C59 H59A 110.3 . .
O12 C59 H59B 110.3 . .
C60 C59 H59B 110.3 . .
H59A C59 H59B 108.6 . .
O5 C21 C22 97.2(6) . .
O5 C21 H21A 112.3 . .
C22 C21 H21A 112.3 . .
O5 C21 H21B 112.3 . .
C22 C21 H21B 112.3 . .
H21A C21 H21B 109.9 . .
C20 C19 C18 117.8(6) . .
C20 C19 H19 121.1 . .
C18 C19 H19 121.1 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C16 C17 C18 119.0(7) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O1B S1B C1B 107.4(2) . .
O1B S1B C2B 105.9(2) . .
C1B S1B C2B 98.5(3) . .
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 . .
O1D S1D C2D 106.0(2) . .
O1D S1D C1D 106.2(2) . .
C2D S1D C1D 98.4(3) . .
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 . .
O1C S1C C1C 104.7(3) . .
O1C S1C C2C 105.9(3) . .
C1C S1C C2C 98.0(3) . .
O1F S1F C1F 108.4(6) . .
O1F S1F C2F 106.3(5) . .
C1F S1F C2F 96.4(6) . .
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 . .
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 . .
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 . .
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 . .
C4F S2F C3F 97.5(6) . .
S2F C4F H4F1 109.5 . .
S2F C4F H4F2 109.5 . .
H4F1 C4F H4F2 109.5 . .
S2F C4F H4F3 109.5 . .
H4F1 C4F H4F3 109.5 . .
H4F2 C4F H4F3 109.5 . .
S2F C3F H3F1 109.5 . .
S2F C3F H3F2 109.5 . .
H3F1 C3F H3F2 109.5 . .
S2F C3F H3F3 109.5 . .
H3F1 C3F H3F3 109.5 . .
H3F2 C3F H3F3 109.5 . .
S1I C1I H1I1 109.5 . .
S1I C1I H1I2 109.5 . .
H1I1 C1I H1I2 109.5 . .
S1I C1I H1I3 109.5 . .
H1I1 C1I H1I3 109.5 . .
H1I2 C1I H1I3 109.5 . .
O1I S1I C2I 102.6(6) . .
O1I S1I C1I 106.3(6) . .
C2I S1I C1I 101.9(6) . .
S1I C2I H2I1 109.5 . .
S1I C2I H2I2 109.5 . .
H2I1 C2I H2I2 109.5 . .
S1I C2I H2I3 109.5 . .
H2I1 C2I H2I3 109.5 . .
H2I2 C2I H2I3 109.5 . .
O2I S2I C4I 102.3(8) . .
O2I S2I C3I 108.5(10) . .
C4I S2I C3I 101.4(8) . .
S2I C4I H4I1 109.5 . .
S2I C4I H4I2 109.5 . .
H4I1 C4I H4I2 109.5 . .
S2I C4I H4I3 109.5 . .
H4I1 C4I H4I3 109.5 . .
H4I2 C4I H4I3 109.5 . .
S2I C3I H3I1 109.5 . .
S2I C3I H3I2 109.5 . .
H3I1 C3I H3I2 109.5 . .
S2I C3I H3I3 109.5 . .
H3I1 C3I H3I3 109.5 . .
H3I2 C3I H3I3 109.5 . .
O3I S3I C6I 101.6(8) . .
O3I S3I C5I 97.5(12) . .
C6I S3I C5I 97.3(9) . .
S3I C5I H5I1 109.5 . .
S3I C5I H5I2 109.5 . .
H5I1 C5I H5I2 109.5 . .
S3I C5I H5I3 109.5 . .
H5I1 C5I H5I3 109.5 . .
H5I2 C5I H5I3 109.5 . .
S3I C6I H6I1 109.5 . .
S3I C6I H6I2 109.5 . .
H6I1 C6I H6I2 109.5 . .
S3I C6I H6I3 109.5 . .
H6I1 C6I H6I3 109.5 . .
H6I2 C6I H6I3 109.5 . .
O3F S3F C5F 97.7(10) . .
O3F S3F C6F 96.1(9) . .
C5F S3F C6F 96.3(9) . .
S3F C5F H5F1 109.5 . .
S3F C5F H5F2 109.5 . .
H5F1 C5F H5F2 109.5 . .
S3F C5F H5F3 109.5 . .
H5F1 C5F H5F3 109.5 . .
H5F2 C5F H5F3 109.5 . .
S3F C6F H6F1 109.5 . .
S3F C6F H6F2 109.5 . .
H6F1 C6F H6F2 109.5 . .
S3F C6F H6F3 109.5 . .
H6F1 C6F H6F3 109.5 . .
H6F2 C6F H6F3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1H O1H 1.515(3) .
S1H C1H 1.768(4) .
S1H C2H 1.781(5) .
C1H H1H1 0.9800 .
C1H H1H2 0.9800 .
C1H H1H3 0.9800 .
C2H H2H1 0.9800 .
C2H H2H2 0.9800 .
C2H H2H3 0.9800 .
S1E O1E 1.518(3) .
S1E C2E 1.770(5) .
S1E C1E 1.771(5) .
S1G O1G 1.501(3) .
S1G C1G 1.773(5) .
S1G C2G 1.780(5) .
S1J O1J 1.519(3) .
S1J C2J 1.779(5) .
S1J C1J 1.784(5) .
O7 C31 1.378(5) .
O7 H7 0.8400 .
O10 C40 1.371(5) .
O10 H10 0.8400 .
O9 C38 1.375(5) .
O9 H9 0.8400 .
O1 C1 1.371(5) .
O1 H1 0.8400 .
O11 C48 1.375(5) .
O11 C51 1.435(6) .
O3 C8 1.366(5) .
O3 H3 0.8400 .
O8 C33 1.368(5) .
O8 H8 0.8400 .
O2 C3 1.374(5) .
O2 H2 0.8400 .
C35 C36 1.384(6) .
C35 C34 1.395(6) .
C35 H35 0.9500 .
C39 C40 1.378(6) .
C39 C38 1.387(6) .
C39 H39 0.9500 .
C41 C42 1.381(6) .
C41 C40 1.398(6) .
C41 C44 1.527(5) .
O4 C10 1.369(6) .
O4 H4 0.8400 .
C34 C33 1.391(6) .
C34 C37 1.526(6) .
O6 C26 1.384(6) .
O6 C29 1.437(6) .
C33 C32 1.393(6) .
C53 C58 1.385(6) .
C53 C54 1.387(6) .
C53 C44 1.521(6) .
C42 C43 1.399(5) .
C42 H42 0.9500 .
C50 C49 1.385(6) .
C50 C45 1.388(6) .
C50 H50 0.9500 .
C36 C31 1.404(6) .
C36 C44 1.514(6) 2_765
C43 C38 1.399(6) .
C43 C37 1.537(5) .
C3 C2 1.383(6) .
C3 C4 1.400(6) .
C32 C31 1.374(6) .
C32 H32 0.9500 .
C7 C15 1.507(6) .
C7 C6 1.520(6) .
C7 C13 1.529(6) .
C7 H6 1.0000 .
C46 C45 1.375(6) .
C46 C47 1.412(6) .
C46 H46 0.9500 .
C57 C56 1.385(6) .
C57 C58 1.400(6) .
C57 H57 0.9500 .
O12 C56 1.377(5) .
O12 C59 1.444(6) .
C6 C5 1.382(6) .
C6 C1 1.405(6) .
C37 C45 1.523(6) .
C37 H37 1.0000 .
C15 C20 1.381(7) .
C15 C16 1.391(7) .
C48 C47 1.370(6) .
C48 C49 1.396(6) .
C8 C9 1.379(7) .
C8 C13 1.395(6) .
C2 C1 1.386(6) .
C2 H11 0.9500 .
C55 C54 1.384(6) .
C55 C56 1.391(7) .
C55 H55 0.9500 .
C47 H47 0.9500 .
C44 C36 1.515(6) 2_765
C44 H44 1.0000 .
C49 H49 0.9500 .
C58 H58 0.9500 .
C29 C30 1.506(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C54 H54 0.9500 .
C5 C4 1.380(6) .
C5 H5 0.9500 .
C14 C23 1.531(7) .
C14 C11 1.532(6) .
C14 C4 1.533(6) 2_656
C14 H14 1.0000 .
C23 C24 1.379(6) .
C23 C28 1.400(7) .
C12 C13 1.393(6) .
C12 C11 1.396(6) .
C12 H12 0.9500 .
C20 C19 1.402(7) .
C20 H20 0.9500 .
C25 C26 1.376(7) .
C25 C24 1.395(7) .
C25 H25 0.9500 .
C28 C27 1.367(7) .
C28 H28 0.9500 .
C1G H1G1 0.9800 .
C1G H1G2 0.9800 .
C1G H1G3 0.9800 .
C22 C21 1.771(11) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C26 C27 1.401(7) .
C27 H27 0.9500 .
C24 H24 0.9500 .
C1E H1E1 0.9800 .
C1E H1E2 0.9800 .
C1E H1E3 0.9800 .
O5 C21 1.236(8) .
O5 C18 1.481(8) .
C2G H2G1 0.9800 .
C2G H2G2 0.9800 .
C2G H2G3 0.9800 .
C9 C10 1.402(7) .
C9 H13 0.9500 .
C51 C52 1.528(7) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C11 C10 1.386(7) .
C4 C14 1.533(6) 2_656
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
C16 C17 1.350(8) .
C16 H16 0.9500 .
C18 C17 1.362(10) .
C18 C19 1.404(9) .
C59 C60 1.499(8) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C1J H1J1 0.9800 .
C1J H1J2 0.9800 .
C1J H1J3 0.9800 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C19 H19 0.9500 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C17 H17 0.9500 .
C2J H2J1 0.9800 .
C2J H2J2 0.9800 .
C2J H2J3 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
S1B O1B 1.498(3) .
S1B C1B 1.770(5) .
S1B C2B 1.773(5) .
C1B H1B1 0.9800 .
C1B H1B2 0.9800 .
C1B H1B3 0.9800 .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
S1D O1D 1.515(4) .
S1D C2D 1.768(6) .
S1D C1D 1.792(6) .
C1D H1D1 0.9800 .
C1D H1D2 0.9800 .
C1D H1D3 0.9800 .
C2D H2D1 0.9800 .
C2D H2D2 0.9800 .
C2D H2D3 0.9800 .
S1C O1C 1.501(4) .
S1C C1C 1.771(6) .
S1C C2C 1.786(5) .
S1F O1F 1.491(7) .
S1F C1F 1.724(11) .
S1F C2F 1.788(10) .
C2C H2C1 0.9800 .
C2C H2C2 0.9800 .
C2C H2C3 0.9800 .
C1C H1C1 0.9800 .
C1C H1C2 0.9800 .
C1C H1C3 0.9800 .
C2F H2F1 0.9800 .
C2F H2F2 0.9800 .
C2F H2F3 0.9800 .
C1F H1F1 0.9800 .
C1F H1F2 0.9800 .
C1F H1F3 0.9800 .
S2F C4F 1.702(11) .
S2F C3F 1.780(10) .
C4F H4F1 0.9800 .
C4F H4F2 0.9800 .
C4F H4F3 0.9800 .
C3F H3F1 0.9800 .
C3F H3F2 0.9800 .
C3F H3F3 0.9800 .
C1I S1I 1.705(10) .
C1I H1I1 0.9800 .
C1I H1I2 0.9800 .
C1I H1I3 0.9800 .
S1I O1I 1.475(8) .
S1I C2I 1.655(11) .
C2I H2I1 0.9800 .
C2I H2I2 0.9800 .
C2I H2I3 0.9800 .
S2I O2I 1.434(13) .
S2I C4I 1.677(13) .
S2I C3I 1.703(14) .
C4I H4I1 0.9800 .
C4I H4I2 0.9800 .
C4I H4I3 0.9800 .
C3I H3I1 0.9800 .
C3I H3I2 0.9800 .
C3I H3I3 0.9800 .
S3I O3I 1.470(12) .
S3I C6I 1.683(14) .
S3I C5I 1.781(18) .
C5I H5I1 0.9800 .
C5I H5I2 0.9800 .
C5I H5I3 0.9800 .
C6I H6I1 0.9800 .
C6I H6I2 0.9800 .
C6I H6I3 0.9800 .
S3F O3F 1.489(11) .
S3F C5F 1.749(16) .
S3F C6F 1.752(17) .
C5F H5F1 0.9800 .
C5F H5F2 0.9800 .
C5F H5F3 0.9800 .
C6F H6F1 0.9800 .
C6F H6F2 0.9800 .
C6F H6F3 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
C36 C35 C34 C33 0.4(6) . .
C36 C35 C34 C37 -171.8(4) . .
C35 C34 C33 O8 -175.9(4) . .
C37 C34 C33 O8 -3.7(6) . .
C35 C34 C33 C32 2.4(6) . .
C37 C34 C33 C32 174.6(4) . .
C40 C41 C42 C43 0.7(6) . .
C44 C41 C42 C43 179.5(4) . .
C34 C35 C36 C31 -2.3(6) . .
C34 C35 C36 C44 175.6(4) . 2_765
C41 C42 C43 C38 1.7(6) . .
C41 C42 C43 C37 -177.0(4) . .
O8 C33 C32 C31 175.1(4) . .
C34 C33 C32 C31 -3.1(6) . .
C15 C7 C6 C5 -94.4(6) . .
C13 C7 C6 C5 32.0(6) . .
C15 C7 C6 C1 86.1(6) . .
C13 C7 C6 C1 -147.5(5) . .
C33 C34 C37 C45 -81.3(5) . .
C35 C34 C37 C45 90.6(5) . .
C33 C34 C37 C43 153.1(4) . .
C35 C34 C37 C43 -35.0(5) . .
C38 C43 C37 C45 174.3(4) . .
C42 C43 C37 C45 -7.1(5) . .
C38 C43 C37 C34 -60.6(5) . .
C42 C43 C37 C34 118.0(4) . .
C6 C7 C15 C20 -151.8(4) . .
C13 C7 C15 C20 82.7(5) . .
C6 C7 C15 C16 32.5(6) . .
C13 C7 C15 C16 -92.9(5) . .
C47 C46 C45 C50 -0.7(6) . .
C47 C46 C45 C37 174.5(4) . .
C49 C50 C45 C46 0.8(6) . .
C49 C50 C45 C37 -174.4(4) . .
C34 C37 C45 C46 145.2(4) . .
C43 C37 C45 C46 -89.0(4) . .
C34 C37 C45 C50 -39.8(5) . .
C43 C37 C45 C50 86.0(4) . .
C38 C39 C40 O10 180.0(4) . .
C38 C39 C40 C41 0.4(6) . .
C42 C41 C40 O10 178.6(4) . .
C44 C41 C40 O10 -0.3(6) . .
C42 C41 C40 C39 -1.8(6) . .
C44 C41 C40 C39 179.4(4) . .
C51 O11 C48 C47 6.4(7) . .
C51 O11 C48 C49 -174.4(4) . .
C33 C32 C31 O7 -178.4(4) . .
C33 C32 C31 C36 1.1(6) . .
C35 C36 C31 C32 1.5(6) . .
C44 C36 C31 C32 -176.4(4) 2_765 .
C35 C36 C31 O7 -178.9(4) . .
C44 C36 C31 O7 3.2(6) 2_765 .
O2 C3 C2 C1 -179.8(5) . .
C4 C3 C2 C1 0.4(8) . .
O11 C48 C47 C46 -179.6(4) . .
C49 C48 C47 C46 1.2(6) . .
C45 C46 C47 C48 -0.4(6) . .
C58 C53 C44 C36 -144.8(4) . 2_765
C54 C53 C44 C36 35.7(5) . 2_765
C58 C53 C44 C41 88.6(4) . .
C54 C53 C44 C41 -90.9(5) . .
C42 C41 C44 C36 -110.9(4) . 2_765
C40 C41 C44 C36 67.9(5) . 2_765
C42 C41 C44 C53 17.6(6) . .
C40 C41 C44 C53 -163.6(4) . .
C45 C50 C49 C48 0.0(7) . .
C47 C48 C49 C50 -1.1(7) . .
O11 C48 C49 C50 179.7(4) . .
C59 O12 C56 C57 -4.1(8) . .
C59 O12 C56 C55 177.1(5) . .
C58 C57 C56 O12 -175.2(4) . .
C58 C57 C56 C55 3.5(7) . .
C54 C55 C56 O12 175.4(4) . .
C54 C55 C56 C57 -3.5(7) . .
C54 C53 C58 C57 -3.2(6) . .
C44 C53 C58 C57 177.3(4) . .
C56 C57 C58 C53 -0.2(6) . .
C26 O6 C29 C30 -176.4(5) . .
C40 C39 C38 O9 -178.4(4) . .
C40 C39 C38 C43 2.2(6) . .
C42 C43 C38 O9 177.6(4) . .
C37 C43 C38 O9 -3.8(6) . .
C42 C43 C38 C39 -3.1(6) . .
C37 C43 C38 C39 175.5(4) . .
C56 C55 C54 C53 0.0(7) . .
C58 C53 C54 C55 3.2(6) . .
C44 C53 C54 C55 -177.3(4) . .
C1 C6 C5 C4 1.4(8) . .
C7 C6 C5 C4 -178.2(5) . .
C11 C14 C23 C24 -106.0(5) . .
C4 C14 C23 C24 128.2(4) 2_656 .
C11 C14 C23 C28 74.5(5) . .
C4 C14 C23 C28 -51.3(5) 2_656 .
C11 C12 C13 C8 0.3(7) . .
C11 C12 C13 C7 176.9(4) . .
O3 C8 C13 C12 179.4(4) . .
C9 C8 C13 C12 0.0(7) . .
O3 C8 C13 C7 2.7(6) . .
C9 C8 C13 C7 -176.7(4) . .
C15 C7 C13 C12 18.5(6) . .
C6 C7 C13 C12 -108.4(5) . .
C15 C7 C13 C8 -165.0(4) . .
C6 C7 C13 C8 68.1(5) . .
C16 C15 C20 C19 0.1(7) . .
C7 C15 C20 C19 -175.8(4) . .
C3 C2 C1 O1 178.8(5) . .
C3 C2 C1 C6 0.5(8) . .
C5 C6 C1 O1 -179.7(4) . .
C7 C6 C1 O1 -0.2(7) . .
C5 C6 C1 C2 -1.3(7) . .
C7 C6 C1 C2 178.3(5) . .
C24 C23 C28 C27 -1.7(7) . .
C14 C23 C28 C27 177.8(4) . .
C24 C25 C26 O6 176.7(4) . .
C24 C25 C26 C27 -1.3(7) . .
C29 O6 C26 C25 0.9(7) . .
C29 O6 C26 C27 179.0(4) . .
C23 C28 C27 C26 -0.1(7) . .
C25 C26 C27 C28 1.7(7) . .
O6 C26 C27 C28 -176.5(4) . .
C28 C23 C24 C25 2.1(6) . .
C14 C23 C24 C25 -177.4(4) . .
C26 C25 C24 C23 -0.6(7) . .
O3 C8 C9 C10 179.8(4) . .
C13 C8 C9 C10 -0.9(8) . .
C48 O11 C51 C52 175.4(4) . .
C13 C12 C11 C10 0.2(7) . .
C13 C12 C11 C14 177.8(4) . .
C23 C14 C11 C10 177.2(4) . .
C4 C14 C11 C10 -59.0(6) 2_656 .
C23 C14 C11 C12 -0.2(6) . .
C4 C14 C11 C12 123.6(5) 2_656 .
C6 C5 C4 C3 -0.6(8) . .
C6 C5 C4 C14 171.4(5) . 2_656
O2 C3 C4 C5 179.8(5) . .
C2 C3 C4 C5 -0.4(8) . .
O2 C3 C4 C14 7.9(8) . 2_656
C2 C3 C4 C14 -172.3(5) . 2_656
C12 C11 C10 O4 176.3(4) . .
C14 C11 C10 O4 -1.3(7) . .
C12 C11 C10 C9 -1.1(7) . .
C14 C11 C10 C9 -178.7(4) . .
C8 C9 C10 O4 -175.9(5) . .
C8 C9 C10 C11 1.5(8) . .
C20 C15 C16 C17 -0.8(8) . .
C7 C15 C16 C17 175.1(5) . .
C21 O5 C18 C17 176.9(6) . .
C21 O5 C18 C19 -1.4(8) . .
C56 O12 C59 C60 170.4(6) . .
C18 O5 C21 C22 -178.1(4) . .
C15 C20 C19 C18 0.3(8) . .
C17 C18 C19 C20 -0.1(9) . .
O5 C18 C19 C20 178.0(5) . .
C15 C16 C17 C18 1.0(10) . .
C19 C18 C17 C16 -0.5(10) . .
O5 C18 C17 C16 -178.9(5) . .
