#------------------------------------------------------------------------------
#$Date: 2016-01-01 10:52:16 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171865 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/36/7223656.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_7223656
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         'C68H48O12, 14(C2H6OS)'
_chemical_formula_sum            'C95.8 H131.4 O26 S14'
_chemical_formula_weight         2147.85
_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                97.687(2)
_cell_angle_beta                 112.271(2)
_cell_angle_gamma                98.894(2)
_cell_formula_units_Z            1
_cell_length_a                   12.9732(18)
_cell_length_b                   14.665(2)
_cell_length_c                   15.949(2)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.19
_cell_volume                     2712.1(6)
_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, 2008)'
_computing_structure_refinement  'SHELXL-2008 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0412
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30957
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.41
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_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    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         12058
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0996
_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)+(0.0874P)²+18.5902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.2742
_reflns_number_gt                9507
_reflns_number_total             12058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01792k2.cif
_cod_data_source_block           Cocrystal6
_cod_original_cell_volume        2712.0(7)
_cod_original_formula_sum        'C95.80 H131.40 O26 S14'
_cod_database_code               7223656
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
S1C S 0.41488(12) 0.83634(10) 0.89525(9) 0.0296(3) Uani 1 1 d . . .
S1B S 0.50618(18) 0.23358(16) 0.79501(16) 0.0199(7) Uani 0.784(11) 1 d PD A 1
O1B O 0.5121(4) 0.1448(4) 0.7409(3) 0.0235(12) Uani 0.784(11) 1 d PD A 1
O1C O 0.4151(3) 0.9355(3) 0.8757(3) 0.0292(8) Uani 1 1 d . . .
C2B C 0.4273(6) 0.1967(6) 0.8577(6) 0.0248(15) Uani 0.784(11) 1 d PD A 1
H2B1 H 0.3470 0.1712 0.8151 0.037 Uiso 0.784(11) 1 calc PR A 1
H2B2 H 0.4327 0.2506 0.9038 0.037 Uiso 0.784(11) 1 calc PR A 1
H2B3 H 0.4581 0.1476 0.8890 0.037 Uiso 0.784(11) 1 calc PR A 1
C1C C 0.2684(5) 0.7832(5) 0.8596(5) 0.0404(14) Uani 1 1 d . . .
H1C1 H 0.2267 0.7829 0.7939 0.061 Uiso 1 1 calc R . .
H1C2 H 0.2366 0.8192 0.8964 0.061 Uiso 1 1 calc R . .
H1C3 H 0.2609 0.7182 0.8689 0.061 Uiso 1 1 calc R . .
C1B C 0.6410(5) 0.2727(5) 0.8895(5) 0.0300(16) Uani 0.784(11) 1 d PD A 1
H1B1 H 0.6981 0.2985 0.8676 0.045 Uiso 0.784(11) 1 calc PR A 1
H1B2 H 0.6628 0.2194 0.9179 0.045 Uiso 0.784(11) 1 calc PR A 1
H1B3 H 0.6368 0.3218 0.9355 0.045 Uiso 0.784(11) 1 calc PR A 1
C2C C 0.4399(6) 0.7713(5) 0.8045(5) 0.0440(15) Uani 1 1 d . . .
H2C1 H 0.5156 0.7992 0.8083 0.066 Uiso 1 1 calc R . .
H2C2 H 0.3814 0.7735 0.7444 0.066 Uiso 1 1 calc R . .
H2C3 H 0.4363 0.7055 0.8111 0.066 Uiso 1 1 calc R . .
O1E O 0.8725(8) 1.0040(6) 0.4536(5) 0.020(2) Uiso 0.50 1 d PD B 1
C2E C 0.8497(6) 1.0663(6) 0.3052(5) 0.0055(16) Uiso 0.50 1 d PD B 1
H2E1 H 0.9147 1.0459 0.2976 0.008 Uiso 0.50 1 calc PR B 1
H2E2 H 0.8759 1.1295 0.3451 0.008 Uiso 0.50 1 calc PR B 1
H2E3 H 0.7921 1.0678 0.2444 0.008 Uiso 0.50 1 calc PR B 1
C1E C 0.6810(13) 1.0428(17) 0.3586(14) 0.059(6) Uiso 0.50 1 d PD B 1
H1E1 H 0.6324 1.0045 0.3812 0.088 Uiso 0.50 1 calc PR B 1
H1E2 H 0.6349 1.0501 0.2961 0.088 Uiso 0.50 1 calc PR B 1
H1E3 H 0.7148 1.1052 0.4002 0.088 Uiso 0.50 1 calc PR B 1
S1D S 0.33305(15) 0.72409(12) 0.35061(12) 0.0410(4) Uani 1 1 d . . .
O1A O 1.1454(3) 1.2324(2) 0.7808(2) 0.0240(7) Uani 1 1 d . . .
H1A H 1.1509 1.2322 0.7300 0.029 Uiso 1 1 calc R . .
O4A O 0.6703(3) 1.0376(3) 0.7803(2) 0.0247(8) Uani 1 1 d . . .
H4A H 0.6499 1.0838 0.8015 0.030 Uiso 1 1 calc R . .
O6A O 0.7033(3) 0.9489(3) 1.0684(2) 0.0234(7) Uani 1 1 d . . .
H6A H 0.6788 0.9980 1.0751 0.028 Uiso 1 1 calc R . .
O3A O 0.8120(3) 0.9836(3) 0.5972(2) 0.0295(8) Uani 1 1 d . . .
H3A H 0.8328 0.9879 0.5537 0.035 Uiso 1 1 d . . .
O5A O 0.6173(3) 1.0555(3) 0.9364(3) 0.0244(7) Uani 1 1 d . . .
H5A H 0.5526 1.0234 0.9261 0.029 Uiso 1 1 calc R . .
O2A O 0.9826(4) 1.1442(3) 0.6117(2) 0.0303(9) Uani 1 1 d . . .
H2A H 0.9495 1.1024 0.5628 0.036 Uiso 1 1 calc R . .
C11A C 0.7974(4) 0.8811(3) 0.9824(3) 0.0160(8) Uani 1 1 d . . .
C12A C 0.8226(4) 0.8754(3) 0.9045(3) 0.0166(9) Uani 1 1 d . . .
H12A H 0.8700 0.8344 0.8973 0.020 Uiso 1 1 calc R . .
C13A C 0.7812(4) 0.9276(3) 0.8369(3) 0.0168(9) Uani 1 1 d . . .
C7A C 0.8078(4) 0.9180(3) 0.7513(3) 0.0173(9) Uani 1 1 d . . .
H7A H 0.7376 0.9236 0.6989 0.021 Uiso 1 1 calc R . .
C10A C 0.7293(4) 0.9430(3) 0.9929(3) 0.0177(9) Uani 1 1 d . . .
C1A C 0.9008(4) 1.0289(3) 0.6800(3) 0.0206(9) Uani 1 1 d . . .
C9A C 0.6863(4) 0.9957(3) 0.9257(3) 0.0183(9) Uani 1 1 d . . .
C2A C 0.9821(4) 1.1061(3) 0.6860(3) 0.0209(10) Uani 1 1 d . . .
C14A C 0.8376(4) 0.8202(3) 1.0536(3) 0.0168(9) Uani 1 1 d . . .
H14A H 0.7694 0.7924 1.0644 0.020 Uiso 1 1 calc R . .
C6A C 0.9038(4) 0.9981(3) 0.7597(3) 0.0176(9) Uani 1 1 d . . .
C30A C 0.7946(5) 0.6579(4) 0.9485(4) 0.0292(11) Uani 1 1 d . . .
C16A C 0.9321(4) 0.8000(4) 0.7498(3) 0.0245(10) Uani 1 1 d . . .
H16A H 0.9977 0.8506 0.7787 0.029 Uiso 1 1 calc R . .
C17A C 0.9460(5) 0.7065(4) 0.7312(4) 0.0313(12) Uani 1 1 d . . .
H17A H 1.0207 0.6954 0.7470 0.038 Uiso 1 1 calc R . .
C22A C 0.5213(5) 0.6800(4) 0.6177(4) 0.0312(12) Uani 1 1 d . . .
H22A H 0.4462 0.6903 0.6012 0.037 Uiso 1 1 calc R . .
C4A C 1.0731(4) 1.1235(3) 0.8530(3) 0.0176(9) Uani 1 1 d . . .
C21A C 0.6128(4) 0.7553(4) 0.6588(3) 0.0258(10) Uani 1 1 d . . .
H21A H 0.6007 0.8170 0.6710 0.031 Uiso 1 1 calc R . .
C15A C 0.8254(4) 0.8187(3) 0.7267(3) 0.0190(9) Uani 1 1 d . . .
C8A C 0.7124(4) 0.9880(3) 0.8482(3) 0.0188(9) Uani 1 1 d . . .
C5A C 0.9897(4) 1.0451(3) 0.8447(3) 0.0182(9) Uani 1 1 d . . .
H1 H 0.9922 1.0237 0.8990 0.022 Uiso 1 1 calc R . .
C20A C 0.7261(4) 0.7419(4) 0.6836(3) 0.0208(9) Uani 1 1 d . . .
C29A C 0.8357(6) 0.5822(4) 0.9120(4) 0.0395(15) Uani 1 1 d . . .
C31A C 0.6764(5) 0.6509(4) 0.9155(4) 0.0354(13) Uani 1 1 d . . .
H31A H 0.6476 0.7000 0.9379 0.043 Uiso 1 1 calc R . .
C25A C 0.8773(4) 0.7375(3) 1.0160(3) 0.0224(10) Uani 1 1 d . . .
C3A C 1.0674(4) 1.1535(3) 0.7726(3) 0.0189(9) Uani 1 1 d . . .
C19A C 0.7411(5) 0.6478(4) 0.6654(3) 0.0261(11) Uani 1 1 d . . .
C18A C 0.8535(5) 0.6319(4) 0.6908(4) 0.0292(11) Uani 1 1 d . . .
H18A H 0.8642 0.5695 0.6798 0.035 Uiso 1 1 calc R . .
C24A C 0.6450(5) 0.5720(4) 0.6238(4) 0.0318(12) Uani 1 1 d . . .
H24A H 0.6552 0.5095 0.6126 0.038 Uiso 1 1 calc R . .
C32A C 0.6017(6) 0.5724(5) 0.8504(5) 0.0501(18) Uani 1 1 d . . .
H32A H 0.5217 0.5682 0.8285 0.060 Uiso 1 1 calc R . .
C26A C 0.9900(5) 0.7380(4) 1.0412(4) 0.0297(11) Uani 1 1 d . . .
H26A H 1.0450 0.7905 1.0855 0.036 Uiso 1 1 calc R . .
O1D O 0.2954(5) 0.6549(4) 0.3995(4) 0.0540(13) Uani 1 1 d . . .
C28A C 0.9550(6) 0.5892(5) 0.9422(5) 0.0434(15) Uani 1 1 d . . .
H28A H 0.9823 0.5402 0.9176 0.052 Uiso 1 1 calc R . .
C33A C 0.6425(7) 0.4990(4) 0.8162(5) 0.0495(18) Uani 1 1 d . . .
H33A H 0.5898 0.4455 0.7718 0.059 Uiso 1 1 calc R . .
C23A C 0.5365(5) 0.5871(4) 0.5993(4) 0.0359(13) Uani 1 1 d . . .
H23A H 0.4721 0.5356 0.5701 0.043 Uiso 1 1 calc R . .
C27A C 1.0293(6) 0.6640(5) 1.0047(5) 0.0434(15) Uani 1 1 d . . .
H27A H 1.1091 0.6676 1.0249 0.052 Uiso 1 1 calc R . .
C34A C 0.7558(6) 0.5038(4) 0.8458(4) 0.0432(15) Uani 1 1 d . . .
H34A H 0.7820 0.4537 0.8217 0.052 Uiso 1 1 calc R . .
C1D C 0.2094(7) 0.7649(7) 0.2854(7) 0.064(2) Uani 1 1 d . . .
H1D1 H 0.1591 0.7157 0.2308 0.096 Uiso 1 1 calc R . .
H1D2 H 0.2332 0.8220 0.2656 0.096 Uiso 1 1 calc R . .
H1D3 H 0.1684 0.7793 0.3242 0.096 Uiso 1 1 calc R . .
C2D C 0.4087(9) 0.8319(6) 0.4337(6) 0.068(2) Uani 1 1 d . . .
H2D1 H 0.3627 0.8498 0.4671 0.102 Uiso 1 1 calc R . .
H2D2 H 0.4232 0.8818 0.4017 0.102 Uiso 1 1 calc R . .
H2D3 H 0.4815 0.8233 0.4777 0.102 Uiso 1 1 calc R . .
S1G S 0.75050(15) 0.75118(13) 0.40156(11) 0.0290(6) Uani 0.795(8) 1 d PD C 1
S1F S 0.89084(19) 0.37469(15) 0.44332(16) 0.0292(9) Uani 0.654(9) 1 d PD D 1
C2F C 0.7929(15) 0.4415(9) 0.4406(12) 0.070(6) Uani 0.654(9) 1 d PD D 1
H2F1 H 0.7579 0.4545 0.3785 0.105 Uiso 0.654(9) 1 calc PR D 1
H2F2 H 0.8312 0.5012 0.4860 0.105 Uiso 0.654(9) 1 calc PR D 1
H2F3 H 0.7335 0.4071 0.4558 0.105 Uiso 0.654(9) 1 calc PR D 1
O1F O 0.8179(6) 0.2793(4) 0.3881(5) 0.050(2) Uani 0.654(9) 1 d PD D 1
C1F C 0.9368(14) 0.3646(12) 0.5588(8) 0.046(4) Uani 0.654(9) 1 d PD D 1
H1F1 H 0.9956 0.3275 0.5728 0.069 Uiso 0.654(9) 1 calc PR D 1
H1F2 H 0.8719 0.3330 0.5694 0.069 Uiso 0.654(9) 1 calc PR D 1
H1F3 H 0.9686 0.4277 0.5991 0.069 Uiso 0.654(9) 1 calc PR D 1
S2H S 0.2951(3) 0.5086(3) 0.9194(3) 0.0186(7) Uiso 0.30 1 d PD E 2
S1H S 0.3116(3) 0.5189(3) 0.8465(3) 0.0341(8) Uiso 0.40 1 d PD F 1
O1G O 0.7856(4) 0.6881(4) 0.3401(3) 0.0325(13) Uani 0.795(8) 1 d PD C 1
C1G C 0.8642(6) 0.7778(6) 0.5116(4) 0.0305(19) Uani 0.795(8) 1 d PD C 1
H1G1 H 0.9286 0.8225 0.5114 0.046 Uiso 0.795(8) 1 calc PR C 1
H1G2 H 0.8881 0.7198 0.5270 0.046 Uiso 0.795(8) 1 calc PR C 1
H1G3 H 0.8394 0.8060 0.5579 0.046 Uiso 0.795(8) 1 calc PR C 1
C2G C 0.6540(6) 0.6742(6) 0.4267(5) 0.0345(17) Uani 0.795(8) 1 d PD C 1
H2G1 H 0.5824 0.6510 0.3713 0.052 Uiso 0.795(8) 1 calc PR C 1
H2G2 H 0.6390 0.7078 0.4767 0.052 Uiso 0.795(8) 1 calc PR C 1
H2G3 H 0.6868 0.6207 0.4462 0.052 Uiso 0.795(8) 1 calc PR C 1
O1H O 0.3746(8) 0.6002(6) 0.9242(7) 0.022(2) Uiso 0.40 1 d PD F 1
C1H C 0.3651(10) 0.4192(7) 0.8915(11) 0.015(3) Uiso 0.40 1 d PD F 1
H1H1 H 0.4395 0.4193 0.8892 0.022 Uiso 0.40 1 calc PR F 1
H1H2 H 0.3110 0.3600 0.8536 0.022 Uiso 0.40 1 calc PR F 1
H1H3 H 0.3733 0.4248 0.9558 0.022 Uiso 0.40 1 calc PR F 1
C2H C 0.1846(9) 0.4859(11) 0.8654(16) 0.061(5) Uiso 0.40 1 d PD F 1
H2H1 H 0.1357 0.5306 0.8459 0.092 Uiso 0.40 1 calc PR F 1
H2H2 H 0.2053 0.4869 0.9314 0.092 Uiso 0.40 1 calc PR F 1
H2H3 H 0.1432 0.4222 0.8292 0.092 Uiso 0.40 1 calc PR F 1
O2H O 0.3478(14) 0.5956(9) 0.8957(13) 0.042(4) Uiso 0.30 1 d PD E 2
S2G S 0.754(2) 0.6904(19) 0.4108(18) 0.151(10) Uiso 0.205(8) 1 d PD C 2
O2G O 0.743(3) 0.737(3) 0.330(2) 0.109(15) Uiso 0.205(8) 1 d PD C 2
C3G C 0.851(4) 0.786(5) 0.503(3) 0.16(5) Uiso 0.205(8) 1 d PD C 2
H3G1 H 0.9281 0.7915 0.5047 0.236 Uiso 0.205(8) 1 calc PR C 2
H3G2 H 0.8523 0.7730 0.5625 0.236 Uiso 0.205(8) 1 calc PR C 2
H3G3 H 0.8263 0.8447 0.4937 0.236 Uiso 0.205(8) 1 calc PR C 2
C4G C 0.631(3) 0.719(4) 0.427(3) 0.083(17) Uiso 0.205(8) 1 d PD C 2
H4G1 H 0.5622 0.6723 0.3840 0.124 Uiso 0.205(8) 1 calc PR C 2
H4G2 H 0.6241 0.7819 0.4147 0.124 Uiso 0.205(8) 1 calc PR C 2
H4G3 H 0.6411 0.7182 0.4908 0.124 Uiso 0.205(8) 1 calc PR C 2
S2B S 0.5411(13) 0.2660(11) 0.8295(12) 0.057(3) Uiso 0.216(11) 1 d PD A 2
O2B O 0.555(3) 0.1838(18) 0.778(2) 0.062(8) Uiso 0.216(11) 1 d PD A 2
C3B C 0.668(3) 0.294(4) 0.931(2) 0.10(2) Uiso 0.216(11) 1 d PD A 2
H3B1 H 0.7314 0.3266 0.9189 0.154 Uiso 0.216(11) 1 calc PR A 2
H3B2 H 0.6858 0.2363 0.9519 0.154 Uiso 0.216(11) 1 calc PR A 2
H3B3 H 0.6588 0.3359 0.9801 0.154 Uiso 0.216(11) 1 calc PR A 2
S2E S 0.7728(5) 0.9947(4) 0.3541(4) 0.0131(16) Uiso 0.30 1 d PD G 2
C3E C 0.6679(11) 1.0549(11) 0.3545(10) 0.005(3) Uiso 0.30 1 d PD G 2
H3E1 H 0.6206 1.0219 0.3815 0.007 Uiso 0.30 1 calc PR G 2
H3E2 H 0.6200 1.0576 0.2908 0.007 Uiso 0.30 1 calc PR G 2
H3E3 H 0.7040 1.1191 0.3915 0.007 Uiso 0.30 1 calc PR G 2
S1E S 0.7899(3) 0.9872(3) 0.3559(3) 0.0214(12) Uiso 0.50 1 d PD B 1
C3H C 0.3602(17) 0.4248(15) 0.873(2) 0.055(11) Uiso 0.30 1 d PD E 2
H3H1 H 0.4395 0.4317 0.9165 0.082 Uiso 0.30 1 calc PR E 2
H3H2 H 0.3589 0.4374 0.8135 0.082 Uiso 0.30 1 calc PR E 2
H3H3 H 0.3172 0.3603 0.8628 0.082 Uiso 0.30 1 calc PR E 2
C4H C 0.1635(11) 0.4724(11) 0.8241(11) 0.021(3) Uiso 0.30 1 d PD E 2
H4H1 H 0.1104 0.5094 0.8333 0.031 Uiso 0.30 1 calc PR E 2
H4H2 H 0.1323 0.4052 0.8175 0.031 Uiso 0.30 1 calc PR E 2
H4H3 H 0.1737 0.4821 0.7679 0.031 Uiso 0.30 1 calc PR E 2
S3E S 0.7539(11) 1.0883(9) 0.3683(8) 0.066(3) Uiso 0.20 1 d PD H 3
O3E O 0.796(3) 1.095(3) 0.4699(14) 0.083(10) Uiso 0.20 1 d PD H 3
C5E C 0.651(9) 0.977(5) 0.332(4) 0.33(11) Uiso 0.20 1 d PD H 3
H5E1 H 0.5801 0.9877 0.3361 0.495 Uiso 0.20 1 calc PR H 3
H5E2 H 0.6820 0.9341 0.3719 0.495 Uiso 0.20 1 calc PR H 3
H5E3 H 0.6346 0.9490 0.2675 0.495 Uiso 0.20 1 calc PR H 3
C6E C 0.859(7) 1.034(9) 0.347(4) 0.31(10) Uiso 0.20 1 d PD H 3
H6E1 H 0.9287 1.0817 0.3640 0.471 Uiso 0.20 1 calc PR H 3
H6E2 H 0.8289 1.0041 0.2812 0.471 Uiso 0.20 1 calc PR H 3
H6E3 H 0.8753 0.9857 0.3844 0.471 Uiso 0.20 1 calc PR H 3
S3H S 0.2418(17) 0.4837(15) 0.8021(13) 0.167(7) Uiso 0.30 1 d PD I 3
O3H O 0.293(3) 0.5860(17) 0.851(3) 0.24(3) Uiso 0.30 1 d PD I 3
C5H C 0.121(2) 0.466(3) 0.829(3) 0.105(14) Uiso 0.30 1 d PD I 3
H5H1 H 0.0611 0.4914 0.7871 0.157 Uiso 0.30 1 calc PR I 3
H5H2 H 0.1428 0.4984 0.8933 0.157 Uiso 0.30 1 calc PR I 3
H5H3 H 0.0932 0.3982 0.8225 0.157 Uiso 0.30 1 calc PR I 3
S2F S 0.8413(18) 0.3472(13) 0.4508(14) 0.187(8) Uiso 0.346(9) 1 d PD D 2
C6H C 0.325(3) 0.432(3) 0.895(2) 0.058(10) Uiso 0.20 1 d PD I 3
H6H1 H 0.4004 0.4332 0.8946 0.086 Uiso 0.20 1 calc PR I 3
H6H2 H 0.2855 0.3667 0.8866 0.086 Uiso 0.20 1 calc PR I 3
H6H3 H 0.3340 0.4686 0.9547 0.086 Uiso 0.20 1 calc PR I 3
O2E O 0.8519(13) 1.0128(13) 0.4557(9) 0.032(5) Uiso 0.30 1 d PD G 2
C3F C 0.947(3) 0.385(2) 0.5693(14) 0.041(9) Uiso 0.346(9) 1 d PD D 2
H3F1 H 0.9880 0.3356 0.5868 0.062 Uiso 0.346(9) 1 calc PR D 2
H3F2 H 0.9085 0.3986 0.6106 0.062 Uiso 0.346(9) 1 calc PR D 2
H3F3 H 1.0009 0.4429 0.5748 0.062 Uiso 0.346(9) 1 calc PR D 2
C4F C 0.796(2) 0.4582(16) 0.4542(16) 0.023(4) Uiso 0.346(9) 1 d PD D 2
H4F1 H 0.7357 0.4575 0.3938 0.035 Uiso 0.346(9) 1 calc PR D 2
H4F2 H 0.8609 0.5105 0.4687 0.035 Uiso 0.346(9) 1 calc PR D 2
H4F3 H 0.7658 0.4667 0.5020 0.035 Uiso 0.346(9) 1 calc PR D 2
O2F O 0.923(3) 0.374(3) 0.405(2) 0.21(2) Uiso 0.346(9) 1 d PD D 2
C4B C 0.454(4) 0.217(3) 0.881(3) 0.10(3) Uiso 0.216(11) 1 d PD A 2
H4B1 H 0.3743 0.1967 0.8352 0.152 Uiso 0.216(11) 1 calc PR A 2
H4B2 H 0.4583 0.2642 0.9329 0.152 Uiso 0.216(11) 1 calc PR A 2
H4B3 H 0.4796 0.1622 0.9044 0.152 Uiso 0.216(11) 1 calc PR A 2
C4E C 0.848(2) 1.078(3) 0.317(2) 0.12(2) Uiso 0.30 1 d PD G 2
H4E1 H 0.9128 1.0554 0.3112 0.182 Uiso 0.30 1 calc PR G 2
H4E2 H 0.8767 1.1381 0.3625 0.182 Uiso 0.30 1 calc PR G 2
H4E3 H 0.7974 1.0876 0.2569 0.182 Uiso 0.30 1 calc PR G 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
O1C S1C C1C 104.5(3) . .
O1C S1C C2C 105.4(3) . .
C1C S1C C2C 98.9(3) . .
O1B S1B C2B 105.2(3) . .
O1B S1B C1B 105.7(3) . .
C2B S1B C1B 97.4(3) . .
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 . .
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 . .
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 . .
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 . .
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 . .
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 . .
O1D S1D C2D 107.7(4) . .
O1D S1D C1D 106.6(3) . .
C2D S1D C1D 97.1(5) . .
C3A O1A H1A 109.5 . .
C8A O4A H4A 109.5 . .
C10A O6A H6A 109.5 . .
C1A O3A H3A 109.5 . .
C9A O5A H5A 109.5 . .
C2A O2A H2A 109.5 . .
C12A C11A C10A 118.0(4) . .
C12A C11A C14A 122.5(4) . .
C10A C11A C14A 119.4(4) . .
C11A C12A C13A 122.6(4) . .
C11A C12A H12A 118.7 . .
C13A C12A H12A 118.7 . .
C8A C13A C12A 118.4(4) . .
C8A C13A C7A 120.2(4) . .
C12A C13A C7A 121.4(4) . .
C13A C7A C6A 112.5(4) . .
C13A C7A C15A 110.0(4) . .
C6A C7A C15A 114.8(4) . .
C13A C7A H7A 106.3 . .
C6A C7A H7A 106.3 . .
C15A C7A H7A 106.3 . .
O6A C10A C11A 118.7(4) . .
O6A C10A C9A 121.0(4) . .
C11A C10A C9A 120.3(4) . .
O3A C1A C2A 121.7(4) . .
O3A C1A C6A 117.8(4) . .
C2A C1A C6A 120.4(4) . .
O5A C9A C8A 120.1(4) . .
O5A C9A C10A 119.5(4) . .
C8A C9A C10A 120.3(4) . .
O2A C2A C1A 124.4(4) . .
O2A C2A C3A 115.6(4) . .
C1A C2A C3A 119.9(4) . .
C4A C14A C11A 113.2(4) 2_777 .
C4A C14A C25A 112.0(4) 2_777 .
C11A C14A C25A 111.3(4) . .
C4A C14A H14A 106.6 2_777 .
C11A C14A H14A 106.6 . .
C25A C14A H14A 106.6 . .
C5A C6A C1A 119.0(4) . .
C5A C6A C7A 122.0(4) . .
C1A C6A C7A 118.8(4) . .
C31A C30A C25A 123.1(5) . .
C31A C30A C29A 118.5(5) . .
C25A C30A C29A 118.4(5) . .
C15A C16A C17A 121.1(5) . .
C15A C16A H16A 119.5 . .
C17A C16A H16A 119.5 . .
C18A C17A C16A 120.9(5) . .
C18A C17A H17A 119.5 . .
C16A C17A H17A 119.5 . .
C21A C22A C23A 121.1(5) . .
C21A C22A H22A 119.4 . .
C23A C22A H22A 119.4 . .
C3A C4A C5A 117.9(4) . .
C3A C4A C14A 119.5(4) . 2_777
C5A C4A C14A 122.4(4) . 2_777
C22A C21A C20A 120.5(5) . .
C22A C21A H21A 119.7 . .
C20A C21A H21A 119.7 . .
C16A C15A C20A 119.4(5) . .
C16A C15A C7A 122.3(4) . .
C20A C15A C7A 118.2(4) . .
O4A C8A C13A 117.8(4) . .
O4A C8A C9A 121.9(4) . .
C13A C8A C9A 120.3(4) . .
C6A C5A C4A 122.0(4) . .
C6A C5A H1 119.0 . .
C4A C5A H1 119.0 . .
C21A C20A C19A 118.1(5) . .
C21A C20A C15A 122.8(5) . .
C19A C20A C15A 119.1(4) . .
C34A C29A C28A 121.4(6) . .
C34A C29A C30A 119.1(7) . .
C28A C29A C30A 119.5(6) . .
C32A C31A C30A 120.0(6) . .
C32A C31A H31A 120.0 . .
C30A C31A H31A 120.0 . .
C26A C25A C30A 118.1(5) . .
C26A C25A C14A 121.9(5) . .
C30A C25A C14A 120.0(5) . .
O1A C3A C4A 118.1(4) . .
O1A C3A C2A 121.0(4) . .
C4A C3A C2A 120.8(4) . .
C24A C19A C18A 120.8(5) . .
C24A C19A C20A 119.8(5) . .
C18A C19A C20A 119.4(5) . .
C17A C18A C19A 120.0(5) . .
C17A C18A H18A 120.0 . .
C19A C18A H18A 120.0 . .
C23A C24A C19A 120.9(5) . .
C23A C24A H24A 119.6 . .
C19A C24A H24A 119.6 . .
C31A C32A C33A 120.9(7) . .
C31A C32A H32A 119.5 . .
C33A C32A H32A 119.5 . .
C25A C26A C27A 123.1(6) . .
C25A C26A H26A 118.4 . .
C27A C26A H26A 118.4 . .
C27A C28A C29A 120.6(6) . .
C27A C28A H28A 119.7 . .
C29A C28A H28A 119.7 . .
C34A C33A C32A 120.6(6) . .
C34A C33A H33A 119.7 . .
C32A C33A H33A 119.7 . .
C24A C23A C22A 119.6(5) . .
C24A C23A H23A 120.2 . .
C22A C23A H23A 120.2 . .
C28A C27A C26A 120.4(6) . .
C28A C27A H27A 119.8 . .
C26A C27A H27A 119.8 . .
C33A C34A C29A 120.8(7) . .
C33A C34A H34A 119.6 . .
C29A C34A H34A 119.6 . .
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 . .
O1G S1G C2G 104.3(3) . .
O1G S1G C1G 105.7(4) . .
C2G S1G C1G 97.4(3) . .
O1F S1F C2F 103.3(6) . .
O1F S1F C1F 105.2(6) . .
C2F S1F C1F 98.6(7) . .
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 . .
O2H S2H C4H 100.8(8) . .
O2H S2H C3H 97.6(10) . .
C4H S2H C3H 93.8(7) . .
O1H S1H C2H 100.3(7) . .
O1H S1H C1H 103.9(6) . .
C2H S1H C1H 91.1(6) . .
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 . .
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 . .
O2G S2G C3G 99.0(16) . .
O2G S2G C4G 97.6(12) . .
C3G S2G C4G 92.5(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 . .
O2B S2B C4B 102.8(12) . .
O2B S2B C3B 102.3(14) . .
C4B S2B C3B 95.2(10) . .
S2B C3B H3B1 109.5 . .
S2B C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
S2B C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
O2E S2E C3E 103.1(8) . .
O2E S2E C4E 100.4(10) . .
C3E S2E C4E 97.0(9) . .
S2E C3E H3E1 109.5 . .
S2E C3E H3E2 109.5 . .
H3E1 C3E H3E2 109.5 . .
S2E C3E H3E3 109.5 . .
H3E1 C3E H3E3 109.5 . .
H3E2 C3E H3E3 109.5 . .
O1E S1E C2E 105.9(4) . .
O1E S1E C1E 105.2(8) . .
C2E S1E C1E 97.4(6) . .
S2H C3H H3H1 109.5 . .
S2H C3H H3H2 109.5 . .
H3H1 C3H H3H2 109.5 . .
S2H C3H H3H3 109.5 . .
H3H1 C3H H3H3 109.5 . .
H3H2 C3H H3H3 109.5 . .
S2H C4H H4H1 109.5 . .
S2H C4H H4H2 109.5 . .
H4H1 C4H H4H2 109.5 . .
S2H C4H H4H3 109.5 . .
H4H1 C4H H4H3 109.5 . .
H4H2 C4H H4H3 109.5 . .
O3E S3E C6E 99.1(13) . .
O3E S3E C5E 97.8(15) . .
C6E S3E C5E 92.5(11) . .
S3E C5E H5E1 109.5 . .
S3E C5E H5E2 109.5 . .
H5E1 C5E H5E2 109.5 . .
S3E C5E H5E3 109.5 . .
H5E1 C5E H5E3 109.5 . .
H5E2 C5E H5E3 109.5 . .
S3E C6E H6E1 109.5 . .
S3E C6E H6E2 109.5 . .
H6E1 C6E H6E2 109.5 . .
S3E C6E H6E3 109.5 . .
H6E1 C6E H6E3 109.5 . .
H6E2 C6E H6E3 109.5 . .
O3H S3H C5H 99.1(15) . .
O3H S3H C6H 97.3(12) . .
C5H S3H C6H 93.4(10) . .
S3H C5H H5H1 109.5 . .
S3H C5H H5H2 109.5 . .
H5H1 C5H H5H2 109.5 . .
S3H C5H H5H3 109.5 . .
H5H1 C5H H5H3 109.5 . .
H5H2 C5H H5H3 109.5 . .
O2F S2F C3F 96.6(14) . .
O2F S2F C4F 95.8(11) . .
C3F S2F C4F 91.8(9) . .
S3H C6H H6H1 109.5 . .
S3H C6H H6H2 109.5 . .
H6H1 C6H H6H2 109.5 . .
S3H C6H H6H3 109.5 . .
H6H1 C6H H6H3 109.5 . .
H6H2 C6H H6H3 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 . .
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 . .
S2B C4B H4B1 109.5 . .
S2B C4B H4B2 109.5 . .
H4B1 C4B H4B2 109.5 . .
S2B C4B H4B3 109.5 . .
H4B1 C4B H4B3 109.5 . .
H4B2 C4B H4B3 109.5 . .
S2E C4E H4E1 109.5 . .
S2E C4E H4E2 109.5 . .
H4E1 C4E H4E2 109.5 . .
S2E C4E H4E3 109.5 . .
H4E1 C4E H4E3 109.5 . .
H4E2 C4E H4E3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1C O1C 1.527(4) .
S1C C1C 1.774(6) .
S1C C2C 1.787(6) .
S1B O1B 1.492(5) .
S1B C2B 1.757(5) .
S1B C1B 1.766(7) .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
C1C H1C1 0.9800 .
C1C H1C2 0.9800 .
C1C H1C3 0.9800 .
C1B H1B1 0.9800 .
C1B H1B2 0.9800 .
C1B H1B3 0.9800 .
C2C H2C1 0.9800 .
C2C H2C2 0.9800 .
C2C H2C3 0.9800 .
O1E S1E 1.479(8) .
C2E S1E 1.746(7) .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
C1E S1E 1.748(13) .
C1E H1E1 0.9800 .
C1E H1E2 0.9800 .
C1E H1E3 0.9800 .
S1D O1D 1.491(5) .
S1D C2D 1.787(9) .
S1D C1D 1.792(7) .
O1A C3A 1.369(6) .
O1A H1A 0.8400 .
O4A C8A 1.374(5) .
O4A H4A 0.8400 .
O6A C10A 1.363(5) .
O6A H6A 0.8400 .
O3A C1A 1.374(6) .
O3A H3A 0.8401 .
O5A C9A 1.385(6) .
O5A H5A 0.8400 .
O2A C2A 1.378(5) .
O2A H2A 0.8400 .
C11A C12A 1.394(6) .
C11A C10A 1.397(6) .
C11A C14A 1.526(6) .
C12A C13A 1.395(6) .
C12A H12A 0.9500 .
C13A C8A 1.392(7) .
C13A C7A 1.524(6) .
C7A C6A 1.526(6) .
C7A C15A 1.531(7) .
C7A H7A 1.0000 .
C10A C9A 1.400(6) .
C1A C2A 1.388(7) .
C1A C6A 1.393(6) .
C9A C8A 1.394(6) .
C2A C3A 1.401(7) .
C14A C4A 1.519(6) 2_777
C14A C25A 1.526(7) .
C14A H14A 1.0000 .
C6A C5A 1.386(6) .
C30A C31A 1.401(9) .
C30A C25A 1.440(7) .
C30A C29A 1.450(9) .
C16A C15A 1.373(7) .
C16A C17A 1.418(8) .
C16A H16A 0.9500 .
C17A C18A 1.368(8) .
C17A H17A 0.9500 .
C22A C21A 1.367(8) .
C22A C23A 1.415(9) .
C22A H22A 0.9500 .
C4A C3A 1.392(6) .
C4A C5A 1.405(6) .
C4A C14A 1.519(6) 2_777
C21A C20A 1.423(7) .
C21A H21A 0.9500 .
C15A C20A 1.440(7) .
C5A H1 0.9500 .
C20A C19A 1.430(7) .
C29A C34A 1.411(9) .
C29A C28A 1.418(10) .
C31A C32A 1.383(9) .
C31A H31A 0.9500 .
C25A C26A 1.361(8) .
C19A C24A 1.406(8) .
C19A C18A 1.424(8) .
C18A H18A 0.9500 .
C24A C23A 1.373(9) .
C24A H24A 0.9500 .
C32A C33A 1.406(11) .
C32A H32A 0.9500 .
C26A C27A 1.415(8) .
C26A H26A 0.9500 .
C28A C27A 1.334(10) .
C28A H28A 0.9500 .
C33A C34A 1.350(11) .
C33A H33A 0.9500 .
C23A H23A 0.9500 .
C27A H27A 0.9500 .
C34A H34A 0.9500 .
C1D H1D1 0.9800 .
C1D H1D2 0.9800 .
C1D H1D3 0.9800 .
C2D H2D1 0.9800 .
C2D H2D2 0.9800 .
C2D H2D3 0.9800 .
S1G O1G 1.501(5) .
S1G C2G 1.751(6) .
S1G C1G 1.756(7) .
S1F O1F 1.502(6) .
S1F C2F 1.712(11) .
S1F C1F 1.743(11) .
C2F H2F1 0.9800 .
C2F H2F2 0.9800 .
C2F H2F3 0.9800 .
C1F H1F1 0.9800 .
C1F H1F2 0.9800 .
C1F H1F3 0.9800 .
S2H O2H 1.515(13) .
S2H C4H 1.745(13) .
S2H C3H 1.826(15) .
S1H O1H 1.469(9) .
S1H C2H 1.791(12) .
S1H C1H 1.832(11) .
C1G H1G1 0.9800 .
C1G H1G2 0.9800 .
C1G H1G3 0.9800 .
C2G H2G1 0.9800 .
C2G H2G2 0.9800 .
C2G H2G3 0.9800 .
C1H H1H1 0.9800 .
C1H H1H2 0.9800 .
C1H H1H3 0.9800 .
C2H H2H1 0.9800 .
C2H H2H2 0.9800 .
C2H H2H3 0.9800 .
S2G O2G 1.508(19) .
S2G C3G 1.79(2) .
S2G C4G 1.81(2) .
C3G H3G1 0.9800 .
C3G H3G2 0.9800 .
C3G H3G3 0.9800 .
C4G H4G1 0.9800 .
C4G H4G2 0.9800 .
C4G H4G3 0.9800 .
S2B O2B 1.443(17) .
S2B C4B 1.762(19) .
S2B C3B 1.765(19) .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
S2E O2E 1.513(13) .
S2E C3E 1.733(13) .
S2E C4E 1.751(17) .
C3E H3E1 0.9800 .
C3E H3E2 0.9800 .
C3E H3E3 0.9800 .
C3H H3H1 0.9800 .
C3H H3H2 0.9800 .
C3H H3H3 0.9800 .
C4H H4H1 0.9800 .
C4H H4H2 0.9800 .
C4H H4H3 0.9800 .
S3E O3E 1.486(18) .
S3E C6E 1.79(2) .
S3E C5E 1.81(2) .
C5E H5E1 0.9800 .
C5E H5E2 0.9800 .
C5E H5E3 0.9800 .
C6E H6E1 0.9800 .
C6E H6E2 0.9800 .
C6E H6E3 0.9800 .
S3H O3H 1.512(19) .
S3H C5H 1.765(19) .
S3H C6H 1.810(19) .
C5H H5H1 0.9800 .
C5H H5H2 0.9800 .
C5H H5H3 0.9800 .
S2F O2F 1.533(19) .
S2F C3F 1.811(18) .
S2F C4F 1.818(17) .
C6H H6H1 0.9800 .
C6H H6H2 0.9800 .
C6H H6H3 0.9800 .
C3F H3F1 0.9800 .
C3F H3F2 0.9800 .
C3F H3F3 0.9800 .
C4F H4F1 0.9800 .
C4F H4F2 0.9800 .
C4F H4F3 0.9800 .
C4B H4B1 0.9800 .
C4B H4B2 0.9800 .
C4B H4B3 0.9800 .
C4E H4E1 0.9800 .
C4E H4E2 0.9800 .
C4E H4E3 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
C10A C11A C12A C13A -1.1(7) . .
C14A C11A C12A C13A 176.7(4) . .
C11A C12A C13A C8A 0.4(7) . .
C11A C12A C13A C7A -178.4(4) . .
C8A C13A C7A C6A 80.8(5) . .
C12A C13A C7A C6A -100.4(5) . .
C8A C13A C7A C15A -149.9(4) . .
C12A C13A C7A C15A 28.9(6) . .
C12A C11A C10A O6A 179.6(4) . .
C14A C11A C10A O6A 1.7(6) . .
C12A C11A C10A C9A 1.3(7) . .
C14A C11A C10A C9A -176.6(4) . .
O6A C10A C9A O5A 0.6(7) . .
C11A C10A C9A O5A 178.9(4) . .
O6A C10A C9A C8A -179.2(4) . .
C11A C10A C9A C8A -0.9(7) . .
O3A C1A C2A O2A -0.2(8) . .
C6A C1A C2A O2A -176.7(5) . .
O3A C1A C2A C3A 176.3(5) . .
C6A C1A C2A C3A -0.2(7) . .
C12A C11A C14A C4A 111.5(5) . 2_777
C10A C11A C14A C4A -70.7(5) . 2_777
C12A C11A C14A C25A -15.6(6) . .
C10A C11A C14A C25A 162.2(4) . .
O3A C1A C6A C5A -177.2(4) . .
C2A C1A C6A C5A -0.6(7) . .
O3A C1A C6A C7A -1.4(7) . .
C2A C1A C6A C7A 175.3(4) . .
C13A C7A C6A C5A 28.5(6) . .
C15A C7A C6A C5A -98.3(5) . .
C13A C7A C6A C1A -147.2(4) . .
C15A C7A C6A C1A 86.0(5) . .
C15A C16A C17A C18A -0.9(8) . .
C23A C22A C21A C20A 0.5(8) . .
C17A C16A C15A C20A 0.5(7) . .
C17A C16A C15A C7A 176.1(4) . .
C13A C7A C15A C16A -100.4(5) . .
C6A C7A C15A C16A 27.6(6) . .
C13A C7A C15A C20A 75.2(5) . .
C6A C7A C15A C20A -156.8(4) . .
C12A C13A C8A O4A -178.8(4) . .
C7A C13A C8A O4A 0.1(6) . .
C12A C13A C8A C9A 0.1(7) . .
C7A C13A C8A C9A 178.9(4) . .
O5A C9A C8A O4A -0.8(7) . .
C10A C9A C8A O4A 179.0(4) . .
O5A C9A C8A C13A -179.6(4) . .
C10A C9A C8A C13A 0.2(7) . .
C1A C6A C5A C4A 0.6(7) . .
C7A C6A C5A C4A -175.1(4) . .
C3A C4A C5A C6A 0.1(7) . .
C14A C4A C5A C6A 175.5(4) 2_777 .
C22A C21A C20A C19A -0.9(7) . .
C22A C21A C20A C15A 179.8(5) . .
C16A C15A C20A C21A 179.1(4) . .
C7A C15A C20A C21A 3.3(7) . .
C16A C15A C20A C19A -0.3(7) . .
C7A C15A C20A C19A -176.0(4) . .
C31A C30A C29A C34A -0.7(8) . .
C25A C30A C29A C34A -179.9(5) . .
C31A C30A C29A C28A 178.0(5) . .
C25A C30A C29A C28A -1.2(8) . .
C25A C30A C31A C32A 179.8(5) . .
C29A C30A C31A C32A 0.7(8) . .
C31A C30A C25A C26A -178.4(5) . .
C29A C30A C25A C26A 0.8(7) . .
C31A C30A C25A C14A -1.2(7) . .
C29A C30A C25A C14A 178.0(4) . .
C4A C14A C25A C26A -25.3(6) 2_777 .
C11A C14A C25A C26A 102.5(5) . .
C4A C14A C25A C30A 157.6(4) 2_777 .
C11A C14A C25A C30A -74.5(5) . .
C5A C4A C3A O1A 177.0(4) . .
C14A C4A C3A O1A 1.6(7) 2_777 .
C5A C4A C3A C2A -0.9(7) . .
C14A C4A C3A C2A -176.4(4) 2_777 .
O2A C2A C3A O1A -0.1(7) . .
C1A C2A C3A O1A -177.0(5) . .
O2A C2A C3A C4A 177.8(4) . .
C1A C2A C3A C4A 1.0(7) . .
C21A C20A C19A C24A 0.2(7) . .
C15A C20A C19A C24A 179.6(4) . .
C21A C20A C19A C18A -178.9(5) . .
C15A C20A C19A C18A 0.5(7) . .
C16A C17A C18A C19A 1.1(8) . .
C24A C19A C18A C17A 180.0(5) . .
C20A C19A C18A C17A -0.9(8) . .
C18A C19A C24A C23A 180.0(5) . .
C20A C19A C24A C23A 0.8(8) . .
C30A C31A C32A C33A -0.1(10) . .
C30A C25A C26A C27A -0.4(8) . .
C14A C25A C26A C27A -177.5(5) . .
C34A C29A C28A C27A 179.8(6) . .
C30A C29A C28A C27A 1.1(9) . .
C31A C32A C33A C34A -0.5(11) . .
C19A C24A C23A C22A -1.3(8) . .
C21A C22A C23A C24A 0.6(9) . .
C29A C28A C27A C26A -0.7(10) . .
C25A C26A C27A C28A 0.3(10) . .
C32A C33A C34A C29A 0.4(10) . .
C28A C29A C34A C33A -178.5(6) . .
C30A C29A C34A C33A 0.2(9) . .
