#------------------------------------------------------------------------------
#$Date: 2016-01-01 10:52:16 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171865 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/36/7223657.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_7223657
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         'C72 H56 O16, 7(C2 H6 O S)'
_chemical_formula_sum            'C86 H99.8 O23 S7'
_chemical_formula_weight         1725.88
_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                112.326(2)
_cell_angle_beta                 112.595(2)
_cell_angle_gamma                93.556(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3525(6)
_cell_length_b                   13.8124(8)
_cell_length_c                   15.0196(8)
_cell_measurement_reflns_used    8033
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.6
_cell_volume                     2122.7(2)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25294
_diffrn_reflns_theta_full        24.68
_diffrn_reflns_theta_max         24.68
_diffrn_reflns_theta_min         1.64
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_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    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.031(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7073
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.858
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.1350
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4052
_refine_ls_wR_factor_ref         0.4342
_reflns_number_gt                5155
_reflns_number_total             7073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01792k2.cif
_cod_data_source_block           Cocrystal7
_cod_original_formula_sum        'C86 H99.80 O23 S7'
_cod_database_code               7223657
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
O1C O 0.115(3) 0.5395(16) 0.471(3) 0.30(3) Uiso 0.40 1 d PD A 1
C2C C 0.0459(11) 0.7031(12) 0.4982(11) 0.055(4) Uiso 0.40 1 d PD A 1
H2C1 H -0.0417 0.6727 0.4586 0.083 Uiso 0.40 1 calc PR A 1
H2C2 H 0.0647 0.7752 0.5025 0.083 Uiso 0.40 1 calc PR A 1
H2C3 H 0.0743 0.7082 0.5707 0.083 Uiso 0.40 1 calc PR A 1
C1C C 0.2644(10) 0.7002(13) 0.5201(13) 0.073(5) Uiso 0.40 1 d PD A 1
H1C1 H 0.3215 0.6664 0.4956 0.110 Uiso 0.40 1 calc PR A 1
H1C2 H 0.2843 0.7070 0.5923 0.110 Uiso 0.40 1 calc PR A 1
H1C3 H 0.2699 0.7720 0.5217 0.110 Uiso 0.40 1 calc PR A 1
S1D S 0.3080(4) 0.6579(3) 0.1806(3) 0.0512(11) Uiso 0.40 1 d PD B 1
C2D C 0.332(4) 0.5988(19) 0.271(3) 0.25(4) Uiso 0.40 1 d PD B 1
H2D1 H 0.2623 0.5944 0.2863 0.381 Uiso 0.40 1 calc PR B 1
H2D2 H 0.4048 0.6433 0.3383 0.381 Uiso 0.40 1 calc PR B 1
H2D3 H 0.3437 0.5261 0.2391 0.381 Uiso 0.40 1 calc PR B 1
S1B S 0.3386(4) 0.2824(3) 0.4829(3) 0.0693(10) Uiso 0.50 1 d PD C 1
S2B S 0.2412(5) 0.3202(5) 0.4548(5) 0.0638(15) Uiso 0.30 1 d PD D 2
O1B O 0.3147(10) 0.3331(8) 0.5753(7) 0.069(3) Uiso 0.50 1 d PD C 1
C2B C 0.374(4) 0.406(2) 0.474(3) 0.48(6) Uiso 0.50 1 d PD C 1
H2B1 H 0.4597 0.4410 0.5196 0.726 Uiso 0.50 1 calc PR C 1
H2B2 H 0.3252 0.4541 0.4975 0.726 Uiso 0.50 1 calc PR C 1
H2B3 H 0.3548 0.3896 0.3992 0.726 Uiso 0.50 1 calc PR C 1
C1B C 0.1770(19) 0.258(3) 0.3908(18) 0.228(18) Uiso 0.50 1 d PD C 1
H1B1 H 0.1310 0.1908 0.3799 0.342 Uiso 0.50 1 calc PR C 1
H1B2 H 0.1700 0.2525 0.3216 0.342 Uiso 0.50 1 calc PR C 1
H1B3 H 0.1446 0.3182 0.4222 0.342 Uiso 0.50 1 calc PR C 1
O3A O 0.2979(4) 0.8084(3) 0.0474(3) 0.0533(11) Uani 1 1 d . . .
H3A H 0.2440 0.7732 -0.0159 0.064 Uiso 1 1 calc R . .
O4A O 0.0640(3) 0.6643(4) -0.2854(3) 0.0597(12) Uani 1 1 d . . .
H4A H 0.0318 0.6647 -0.3464 0.072 Uiso 1 1 d . . .
O1A O 0.4890(4) 1.1690(3) 0.3110(3) 0.0579(11) Uani 1 1 d . . .
H1A H 0.5589 1.1574 0.3338 0.069 Uiso 1 1 d . . .
C4A C 0.2833(4) 0.9507(4) -0.0100(4) 0.0378(12) Uani 1 1 d . . .
C5A C 0.3167(4) 1.0621(4) 0.0218(4) 0.0382(12) Uani 1 1 d . . .
H5A H 0.2916 1.0878 -0.0316 0.046 Uiso 1 1 calc R . .
C7A C 0.2023(5) 0.8717(4) -0.1262(4) 0.0430(13) Uani 1 1 d . . .
H7A H 0.1270 0.8370 -0.1288 0.052 Uiso 1 1 calc R . .
C1A C 0.4237(5) 1.0975(4) 0.2076(4) 0.0437(13) Uani 1 1 d . . .
O2A O 0.4380(4) 0.9584(4) 0.2592(3) 0.0620(12) Uani 1 1 d . . .
H2A H 0.4000 0.8954 0.2386 0.074 Uiso 1 1 calc R . .
O6A O 0.4101(4) 0.5448(4) -0.3134(4) 0.0807(16) Uani 1 1 d . . .
H6A H 0.3659 0.4828 -0.3374 0.097 Uiso 1 1 d . . .
C12A C 0.3820(5) 0.7992(4) -0.1414(4) 0.0406(13) Uani 1 1 d . . .
H12A H 0.4329 0.8672 -0.0858 0.049 Uiso 1 1 calc R . .
C11A C 0.4356(5) 0.7210(4) -0.1878(4) 0.0461(14) Uani 1 1 d . . .
C13A C 0.2580(5) 0.7827(4) -0.1721(4) 0.0428(13) Uani 1 1 d . . .
C8A C 0.1873(5) 0.6825(5) -0.2499(4) 0.0486(14) Uani 1 1 d . . .
C6A C 0.3846(5) 1.1352(4) 0.1275(4) 0.0403(13) Uani 1 1 d . . .
O5A O 0.1614(4) 0.5027(4) -0.3778(4) 0.0748(15) Uani 1 1 d . . .
H5A1 H 0.1555 0.4953 -0.4377 0.090 Uiso 1 1 calc R . .
C9A C 0.2361(6) 0.6029(5) -0.2992(5) 0.0593(17) Uani 1 1 d . . .
C3A C 0.3246(5) 0.9156(4) 0.0696(4) 0.0413(13) Uani 1 1 d . . .
C2A C 0.3946(5) 0.9878(5) 0.1770(4) 0.0440(13) Uani 1 1 d . . .
C15A C 0.1646(4) 0.9333(5) -0.1970(4) 0.0464(14) Uani 1 1 d . . .
C14A C 0.5696(5) 0.7459(4) -0.1588(4) 0.0444(14) Uani 1 1 d . . .
H14A H 0.5772 0.7038 -0.2260 0.053 Uiso 1 1 calc R . .
C10A C 0.3602(6) 0.6212(5) -0.2654(5) 0.0537(16) Uani 1 1 d . . .
C26A C 0.6452(5) 0.7103(4) -0.0776(5) 0.0493(14) Uani 1 1 d . . .
C24A C 0.2246(5) 0.9431(5) -0.2536(4) 0.0507(15) Uani 1 1 d . . .
H24A H 0.2875 0.9068 -0.2535 0.061 Uiso 1 1 calc R . .
C21A C 0.0421(5) 1.0517(6) -0.2567(5) 0.0630(17) Uani 1 1 d . . .
C28A C 0.8096(6) 0.7081(5) -0.1367(6) 0.0605(17) Uani 1 1 d . . .
H28A H 0.7666 0.7372 -0.1840 0.073 Uiso 1 1 calc R . .
C27A C 0.7610(5) 0.6910(4) -0.0732(5) 0.0527(16) Uani 1 1 d . . .
C16A C 0.0711(5) 0.9902(5) -0.1960(5) 0.0539(15) Uani 1 1 d . . .
C23A C 0.1980(6) 1.0037(6) -0.3114(5) 0.0667(19) Uani 1 1 d . . .
H23A H 0.2433 1.0089 -0.3489 0.080 Uiso 1 1 calc R . .
O7A O 0.0773(5) 1.1183(5) -0.3683(4) 0.0952(18) Uani 1 1 d . . .
C35A C 0.6102(5) 0.6925(6) -0.0097(5) 0.0586(17) Uani 1 1 d . . .
H35A H 0.5345 0.7051 -0.0123 0.070 Uiso 1 1 calc R . .
O8A O 0.8603(5) 0.5932(5) 0.1341(6) 0.105(2) Uani 1 1 d . . .
C17A C 0.0066(5) 0.9880(6) -0.1363(5) 0.0651(18) Uani 1 1 d . . .
H17A H 0.0243 0.9477 -0.0955 0.078 Uiso 1 1 calc R . .
C22A C 0.1079(6) 1.0553(6) -0.3146(5) 0.0656(18) Uani 1 1 d . . .
C32A C 0.8316(6) 0.6516(5) 0.0009(6) 0.0661(19) Uani 1 1 d . . .
C18A C -0.0812(6) 1.0439(8) -0.1373(6) 0.089(3) Uani 1 1 d . . .
H18A H -0.1216 1.0446 -0.0945 0.107 Uiso 1 1 calc R . .
C30A C 0.9798(7) 0.6411(6) -0.0685(8) 0.084(3) Uani 1 1 d . . .
H30A H 1.0503 0.6192 -0.0712 0.101 Uiso 1 1 calc R . .
C29A C 0.9169(7) 0.6851(6) -0.1346(7) 0.080(2) Uani 1 1 d . . .
H29A H 0.9474 0.6996 -0.1787 0.097 Uiso 1 1 calc R . .
C31A C 0.9403(7) 0.6285(6) 0.0026(8) 0.083(2) Uani 1 1 d . . .
H31A H 0.9879 0.6040 0.0526 0.100 Uiso 1 1 calc R . .
C19A C -0.1123(7) 1.0997(7) -0.2000(6) 0.088(3) Uani 1 1 d . . .
H19A H -0.1781 1.1329 -0.2041 0.105 Uiso 1 1 calc R . .
C33A C 0.7864(6) 0.6354(6) 0.0695(7) 0.074(2) Uani 1 1 d . . .
C34A C 0.6787(6) 0.6564(7) 0.0650(7) 0.081(2) Uani 1 1 d . . .
H34A H 0.6500 0.6466 0.1121 0.097 Uiso 1 1 calc R . .
C20A C -0.0500(7) 1.1074(7) -0.2553(6) 0.083(2) Uani 1 1 d . . .
H20A H -0.0683 1.1504 -0.2932 0.099 Uiso 1 1 calc R . .
C36A C 0.8144(9) 0.5677(10) 0.1999(10) 0.123(4) Uani 1 1 d . . .
H36A H 0.8088 0.6341 0.2517 0.184 Uiso 1 1 calc R . .
H36B H 0.8693 0.5336 0.2383 0.184 Uiso 1 1 calc R . .
H36C H 0.7341 0.5181 0.1541 0.184 Uiso 1 1 calc R . .
C25A C 0.1473(11) 1.1311(9) -0.4219(9) 0.127(4) Uani 1 1 d . . .
H25A H 0.2335 1.1535 -0.3719 0.191 Uiso 1 1 calc R . .
H25B H 0.1255 1.1861 -0.4471 0.191 Uiso 1 1 calc R . .
H25C H 0.1309 1.0623 -0.4832 0.191 Uiso 1 1 calc R . .
S1C S 0.1173(4) 0.6204(3) 0.4321(3) 0.0519(11) Uiso 0.40 1 d PD A 1
S2C S 0.1466(6) 0.6008(4) 0.4061(5) 0.0448(13) Uiso 0.30 1 d PD E 2
C4C C 0.169(3) 0.7043(13) 0.526(2) 0.15(2) Uiso 0.30 1 d PD E 2
H4C1 H 0.0909 0.7185 0.5225 0.223 Uiso 0.30 1 calc PR E 2
H4C2 H 0.2214 0.7696 0.5398 0.223 Uiso 0.30 1 calc PR E 2
H4C3 H 0.2072 0.6837 0.5845 0.223 Uiso 0.30 1 calc PR E 2
C3C C 0.3040(13) 0.6006(17) 0.4471(18) 0.067(6) Uiso 0.30 1 d PD E 2
H3C1 H 0.3138 0.5472 0.3872 0.101 Uiso 0.30 1 calc PR E 2
H3C2 H 0.3331 0.5822 0.5078 0.101 Uiso 0.30 1 calc PR E 2
H3C3 H 0.3506 0.6724 0.4688 0.101 Uiso 0.30 1 calc PR E 2
O2B O 0.3445(13) 0.2916(12) 0.5379(10) 0.066(4) Uiso 0.30 1 d PD D 2
C3B C 0.3576(13) 0.3799(12) 0.4308(13) 0.041(4) Uiso 0.30 1 d PD D 2
H3B1 H 0.3877 0.4571 0.4797 0.062 Uiso 0.30 1 calc PR D 2
H3B2 H 0.3229 0.3702 0.3565 0.062 Uiso 0.30 1 calc PR D 2
H3B3 H 0.4245 0.3443 0.4435 0.062 Uiso 0.30 1 calc PR D 2
C4B C 0.2120(13) 0.1910(11) 0.3518(10) 0.029(4) Uiso 0.30 1 d PD D 2
H4B1 H 0.1497 0.1411 0.3491 0.044 Uiso 0.30 1 calc PR D 2
H4B2 H 0.2862 0.1654 0.3660 0.044 Uiso 0.30 1 calc PR D 2
H4B3 H 0.1837 0.1948 0.2829 0.044 Uiso 0.30 1 calc PR D 2
O2C O 0.1230(12) 0.5097(10) 0.4363(10) 0.026(4) Uiso 0.30 1 d PD E 2
O1D O 0.3524(9) 0.7718(7) 0.2689(7) 0.055(2) Uiso 0.40 1 d PD B 1
O2D O 0.4865(10) 0.7743(8) 0.2331(9) 0.046(3) Uiso 0.30 1 d PD F 2
S2D S 0.4196(5) 0.6691(5) 0.1571(4) 0.0491(13) Uiso 0.30 1 d PD F 2
C4D C 0.2860(15) 0.672(2) 0.174(4) 0.21(4) Uiso 0.30 1 d PD F 2
H4D1 H 0.2389 0.7121 0.1371 0.317 Uiso 0.30 1 calc PR F 2
H4D2 H 0.3066 0.7085 0.2501 0.317 Uiso 0.30 1 calc PR F 2
H4D3 H 0.2382 0.5985 0.1425 0.317 Uiso 0.30 1 calc PR F 2
C1D C 0.4467(18) 0.6479(19) 0.175(2) 0.097(9) Uiso 0.40 1 d PD B 1
H1D1 H 0.4548 0.6784 0.1279 0.146 Uiso 0.40 1 calc PR B 1
H1D2 H 0.4494 0.5719 0.1465 0.146 Uiso 0.40 1 calc PR B 1
H1D3 H 0.5132 0.6879 0.2471 0.146 Uiso 0.40 1 calc PR B 1
S1E S 0.4071(3) 0.9066(3) 0.4363(3) 0.0208(9) Uiso 0.25 1 d PD G -1
O1E O 0.4004(10) 0.8407(8) 0.4940(9) 0.026(2) Uiso 0.25 1 d PD G -1
C1E C 0.5650(15) 0.968(3) 0.520(4) 0.40(10) Uiso 0.25 1 d PD G -1
H1E1 H 0.6123 0.9213 0.4930 0.594 Uiso 0.25 1 calc PR G -1
H1E2 H 0.5843 0.9788 0.5937 0.594 Uiso 0.25 1 calc PR G -1
H1E3 H 0.5847 1.0381 0.5207 0.594 Uiso 0.25 1 calc PR G -1
S3D S 0.4079(17) 0.6694(13) 0.2333(15) 0.197(6) Uiso 0.30 1 d PD H 3
C2E C 0.358(2) 1.0131(13) 0.5013(18) 0.055(6) Uiso 0.25 1 d PD G -1
H2E1 H 0.2698 0.9928 0.4718 0.083 Uiso 0.25 1 calc PR G -1
H2E2 H 0.3822 1.0755 0.4910 0.083 Uiso 0.25 1 calc PR G -1
H2E3 H 0.3943 1.0317 0.5780 0.083 Uiso 0.25 1 calc PR G -1
C3D C 0.4726(19) 0.5915(14) 0.2269(17) 0.061(5) Uiso 0.30 1 d PD F 2
H3D1 H 0.5494 0.5780 0.2263 0.092 Uiso 0.30 1 calc PR F 2
H3D2 H 0.4130 0.5226 0.1921 0.092 Uiso 0.30 1 calc PR F 2
H3D3 H 0.4851 0.6307 0.3012 0.092 Uiso 0.30 1 calc PR F 2
C5D C 0.455(3) 0.559(3) 0.158(3) 0.149(15) Uiso 0.30 1 d PD H 3
H5D1 H 0.5005 0.5841 0.1269 0.223 Uiso 0.30 1 calc PR H 3
H5D2 H 0.3833 0.5015 0.1002 0.223 Uiso 0.30 1 calc PR H 3
H5D3 H 0.5060 0.5304 0.2055 0.223 Uiso 0.30 1 calc PR H 3
O3D O 0.294(3) 0.649(3) 0.130(3) 0.204(19) Uiso 0.30 1 d PD H 3
C6D C 0.322(3) 0.580(3) 0.259(3) 0.095(12) Uiso 0.30 1 d PD H 3
H6D1 H 0.2799 0.6206 0.2990 0.143 Uiso 0.30 1 calc PR H 3
H6D2 H 0.3769 0.5488 0.3016 0.143 Uiso 0.30 1 calc PR H 3
H6D3 H 0.2622 0.5214 0.1909 0.143 Uiso 0.30 1 calc PR H 3
S3C S 0.2019(9) 0.6086(7) 0.4443(8) 0.098(3) Uiso 0.30 1 d PD I 3
O3C O 0.1036(13) 0.5248(10) 0.4403(12) 0.029(4) Uiso 0.30 1 d PD I 3
H5C1 H 0.1444 0.4887 0.4841 0.043 Uiso 0.30 1 calc PR I 3
H5C2 H 0.0547 0.4709 0.3659 0.043 Uiso 0.30 1 calc PR I 3
H5C3 H 0.0512 0.5631 0.4684 0.043 Uiso 0.30 1 calc PR I 3
C6C C 0.146(2) 0.7176(11) 0.500(2) 0.067(7) Uiso 0.30 1 d PD I 3
H6C1 H 0.0823 0.7274 0.4426 0.101 Uiso 0.30 1 calc PR I 3
H6C2 H 0.2113 0.7833 0.5450 0.101 Uiso 0.30 1 calc PR I 3
H6C3 H 0.1115 0.7029 0.5443 0.101 Uiso 0.30 1 calc PR I 3
S3B S 0.2715(14) 0.2428(12) 0.4962(12) 0.125(5) Uiso 0.20 1 d PD J 3
O3B O 0.2591(15) 0.3476(11) 0.5449(12) 0.034(4) Uiso 0.20 1 d PD J 3
C6B C 0.215(3) 0.220(3) 0.3654(11) 0.072(13) Uiso 0.20 1 d PD J 3
H6B1 H 0.1273 0.1911 0.3304 0.107 Uiso 0.20 1 calc PR J 3
H6B2 H 0.2519 0.1672 0.3290 0.107 Uiso 0.20 1 calc PR J 3
H6B3 H 0.2337 0.2874 0.3613 0.107 Uiso 0.20 1 calc PR J 3
O2E O 0.4859(15) 0.7840(12) 0.4795(13) 0.060(4) Uiso 0.25 1 d PD K -2
C4E C 0.391(4) 0.922(2) 0.544(4) 0.155(19) Uiso 0.25 1 d PD K -2
H4E1 H 0.3085 0.8879 0.5265 0.232 Uiso 0.25 1 calc PR K -2
H4E2 H 0.3960 0.9981 0.5583 0.232 Uiso 0.25 1 calc PR K -2
H4E3 H 0.4486 0.9176 0.6079 0.232 Uiso 0.25 1 calc PR K -2
C3E C 0.5614(16) 0.9579(13) 0.4913(16) 0.035(4) Uiso 0.25 1 d PD K -2
H3E1 H 0.5987 0.9412 0.4419 0.052 Uiso 0.25 1 calc PR K -2
H3E2 H 0.6180 0.9606 0.5596 0.052 Uiso 0.25 1 calc PR K -2
H3E3 H 0.5415 1.0280 0.5036 0.052 Uiso 0.25 1 calc PR K -2
S2E S 0.424(2) 0.854(2) 0.433(2) 0.40(3) Uiso 0.25 1 d PD K -2
C5C C 0.104(5) 0.581(3) 0.3078(15) 0.53(11) Uiso 0.30 1 d PD I 3
H5C4 H 0.1178 0.5183 0.2584 0.790 Uiso 0.30 1 calc PR I 3
H5C5 H 0.1206 0.6438 0.2956 0.790 Uiso 0.30 1 calc PR I 3
H5C6 H 0.0192 0.5656 0.2953 0.790 Uiso 0.30 1 calc PR I 3
C5B C 0.4262(15) 0.274(2) 0.528(2) 0.050 Uiso 0.20 1 d PD J 3
H5B1 H 0.4748 0.2948 0.6045 0.075 Uiso 0.20 1 calc PR J 3
H5B2 H 0.4435 0.3344 0.5123 0.075 Uiso 0.20 1 calc PR J 3
H5B3 H 0.4463 0.2111 0.4853 0.075 Uiso 0.20 1 calc PR J 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
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 . .
O1D S1D C1D 96.2(8) . .
O1D S1D C2D 93.3(9) . .
C1D S1D C2D 94.4(9) . .
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 . .
O1B S1B C2B 94.8(10) . .
O1B S1B C1B 90.7(10) . .
C2B S1B C1B 90.4(9) . .
O2B S2B C4B 90.2(6) . .
O2B S2B C3B 88.6(8) . .
C4B S2B C3B 93.8(6) . .
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 . .
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 . .
C3A O3A H3A 109.5 . .
C8A O4A H4A 109.1 . .
C1A O1A H1A 108.9 . .
C3A C4A C5A 117.3(5) . .
C3A C4A C7A 121.0(5) . .
C5A C4A C7A 121.6(5) . .
C6A C5A C4A 122.3(5) . .
C6A C5A H5A 118.9 . .
C4A C5A H5A 118.9 . .
C13A C7A C4A 113.6(4) . .
C13A C7A C15A 110.4(4) . .
C4A C7A C15A 110.2(4) . .
C13A C7A H7A 107.4 . .
C4A C7A H7A 107.4 . .
C15A C7A H7A 107.4 . .
O1A C1A C2A 121.8(5) . .
O1A C1A C6A 119.3(5) . .
C2A C1A C6A 118.9(5) . .
C2A O2A H2A 109.5 . .
C10A O6A H6A 109.2 . .
C13A C12A C11A 123.7(5) . .
C13A C12A H12A 118.2 . .
C11A C12A H12A 118.2 . .
C10A C11A C12A 117.0(5) . .
C10A C11A C14A 121.1(5) . .
C12A C11A C14A 121.8(5) . .
C8A C13A C12A 116.8(5) . .
C8A C13A C7A 121.0(5) . .
C12A C13A C7A 122.1(5) . .
C13A C8A O4A 118.6(5) . .
C13A C8A C9A 121.6(5) . .
O4A C8A C9A 119.7(5) . .
C5A C6A C1A 119.3(5) . .
C5A C6A C14A 121.3(5) . 2_675
C1A C6A C14A 119.1(5) . 2_675
C9A O5A H5A1 109.5 . .
O5A C9A C10A 120.0(6) . .
O5A C9A C8A 119.7(5) . .
C10A C9A C8A 120.1(5) . .
O3A C3A C4A 122.1(5) . .
O3A C3A C2A 116.4(5) . .
C4A C3A C2A 121.5(5) . .
O2A C2A C1A 115.0(5) . .
O2A C2A C3A 124.3(5) . .
C1A C2A C3A 120.7(5) . .
C24A C15A C16A 118.1(6) . .
C24A C15A C7A 121.8(5) . .
C16A C15A C7A 119.9(5) . .
C26A C14A C11A 114.1(5) . .
C26A C14A C6A 113.0(4) . 2_675
C11A C14A C6A 110.1(4) . 2_675
C26A C14A H14A 106.4 . .
C11A C14A H14A 106.4 . .
C6A C14A H14A 106.4 2_675 .
O6A C10A C11A 118.0(5) . .
O6A C10A C9A 121.2(5) . .
C11A C10A C9A 120.6(5) . .
C35A C26A C27A 117.9(5) . .
C35A C26A C14A 123.3(5) . .
C27A C26A C14A 118.8(5) . .
C15A C24A C23A 122.9(6) . .
C15A C24A H24A 118.5 . .
C23A C24A H24A 118.5 . .
C22A C21A C20A 122.5(7) . .
C22A C21A C16A 118.5(6) . .
C20A C21A C16A 119.0(7) . .
C29A C28A C27A 123.3(7) . .
C29A C28A H28A 118.4 . .
C27A C28A H28A 118.4 . .
C28A C27A C32A 116.7(5) . .
C28A C27A C26A 124.1(6) . .
C32A C27A C26A 119.2(5) . .
C17A C16A C21A 118.6(6) . .
C17A C16A C15A 122.1(5) . .
C21A C16A C15A 119.3(5) . .
C22A C23A C24A 120.2(6) . .
C22A C23A H23A 119.9 . .
C24A C23A H23A 119.9 . .
C22A O7A C25A 117.3(7) . .
C26A C35A C34A 124.0(6) . .
C26A C35A H35A 118.0 . .
C34A C35A H35A 118.0 . .
C33A O8A C36A 115.3(7) . .
C18A C17A C16A 120.0(7) . .
C18A C17A H17A 120.0 . .
C16A C17A H17A 120.0 . .
C23A C22A O7A 123.9(7) . .
C23A C22A C21A 120.9(6) . .
O7A C22A C21A 115.1(6) . .
C31A C32A C33A 121.8(7) . .
C31A C32A C27A 119.7(7) . .
C33A C32A C27A 118.5(6) . .
C17A C18A C19A 121.0(7) . .
C17A C18A H18A 119.5 . .
C19A C18A H18A 119.5 . .
C29A C30A C31A 120.0(6) . .
C29A C30A H30A 120.0 . .
C31A C30A H30A 120.0 . .
C30A C29A C28A 119.6(7) . .
C30A C29A H29A 120.2 . .
C28A C29A H29A 120.2 . .
C32A C31A C30A 120.5(7) . .
C32A C31A H31A 119.8 . .
C30A C31A H31A 119.8 . .
C20A C19A C18A 120.9(7) . .
C20A C19A H19A 119.5 . .
C18A C19A H19A 119.5 . .
C34A C33A O8A 126.2(7) . .
C34A C33A C32A 120.9(6) . .
O8A C33A C32A 112.9(6) . .
C33A C34A C35A 119.6(6) . .
C33A C34A H34A 120.2 . .
C35A C34A H34A 120.2 . .
C19A C20A C21A 120.2(7) . .
C19A C20A H20A 119.9 . .
C21A C20A H20A 119.9 . .
O8A C36A H36A 109.5 . .
O8A C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
O8A C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
O7A C25A H25A 109.5 . .
O7A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
O7A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
O1C S1C C2C 98.3(10) . .
O1C S1C C1C 100.5(13) . .
C2C S1C C1C 96.3(6) . .
O2C S2C C4C 95.3(9) . .
O2C S2C C3C 92.2(8) . .
C4C S2C C3C 95.0(9) . .
S2C C4C H4C1 109.5 . .
S2C C4C H4C2 109.5 . .
H4C1 C4C H4C2 109.5 . .
S2C C4C H4C3 109.5 . .
H4C1 C4C H4C3 109.5 . .
H4C2 C4C H4C3 109.5 . .
S2C C3C H3C1 109.5 . .
S2C C3C H3C2 109.5 . .
H3C1 C3C H3C2 109.5 . .
S2C C3C H3C3 109.5 . .
H3C1 C3C H3C3 109.5 . .
H3C2 C3C H3C3 109.5 . .
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 . .
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 . .
O2D S2D C3D 103.1(8) . .
O2D S2D C4D 98.9(11) . .
C3D S2D C4D 95.6(10) . .
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 . .
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 . .
O1E S1E C2E 98.6(7) . .
O1E S1E C1E 93.8(14) . .
C2E S1E C1E 95.6(10) . .
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 . .
O3D S3D C5D 90.6(13) . .
O3D S3D C6D 89.8(10) . .
C5D S3D C6D 91.3(9) . .
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 . .
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 . .
S3D C5D H5D1 109.5 . .
S3D C5D H5D2 109.5 . .
H5D1 C5D H5D2 109.5 . .
S3D C5D H5D3 109.5 . .
H5D1 C5D H5D3 109.5 . .
H5D2 C5D H5D3 109.5 . .
S3D C6D H6D1 109.5 . .
S3D C6D H6D2 109.5 . .
H6D1 C6D H6D2 109.5 . .
S3D C6D H6D3 109.5 . .
H6D1 C6D H6D3 109.5 . .
H6D2 C6D H6D3 109.5 . .
O3C S3C C6C 92.1(8) . .
O3C S3C C5C 89.4(13) . .
C6C S3C C5C 93.9(10) . .
S3C O3C H5C1 109.5 . .
S3C O3C H5C2 109.5 . .
H5C1 O3C H5C2 109.5 . .
S3C O3C H5C3 109.5 . .
H5C1 O3C H5C3 109.5 . .
H5C2 O3C H5C3 109.5 . .
S3C C6C H6C1 109.5 . .
S3C C6C H6C2 109.5 . .
H6C1 C6C H6C2 109.5 . .
S3C C6C H6C3 109.5 . .
H6C1 C6C H6C3 109.5 . .
H6C2 C6C H6C3 109.5 . .
O3B S3B C6B 101.7(12) . .
O3B S3B C5B 98.7(12) . .
C6B S3B C5B 97.7(10) . .
S3B C6B H6B1 109.5 . .
S3B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
S3B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 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 . .
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 . .
O2E S2E C4E 93.2(12) . .
O2E S2E C3E 94.9(14) . .
C4E S2E C3E 92.3(10) . .
S3C C5C H5C4 109.5 . .
S3C C5C H5C5 109.5 . .
H5C4 C5C H5C5 109.5 . .
S3C C5C H5C6 109.5 . .
H5C4 C5C H5C6 109.5 . .
H5C5 C5C H5C6 109.5 . .
S3B C5B H5B1 109.5 . .
S3B C5B H5B2 109.5 . .
H5B1 C5B H5B2 109.5 . .
S3B C5B H5B3 109.5 . .
H5B1 C5B H5B3 109.5 . .
H5B2 C5B H5B3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1C S1C 1.443(18) .
C2C S1C 1.732(12) .
C2C H2C1 0.9800 .
C2C H2C2 0.9800 .
C2C H2C3 0.9800 .
C1C S1C 1.750(12) .
C1C H1C1 0.9800 .
C1C H1C2 0.9800 .
C1C H1C3 0.9800 .
S1D O1D 1.511(10) .
S1D C1D 1.759(15) .
S1D C2D 1.781(19) .
C2D H2D1 0.9800 .
C2D H2D2 0.9800 .
C2D H2D3 0.9800 .
S1B O1B 1.451(10) .
S1B C2B 1.801(19) .
S1B C1B 1.859(17) .
S2B O2B 1.598(12) .
S2B C4B 1.761(13) .
S2B C3B 1.830(12) .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
C1B H1B1 0.9800 .
C1B H1B2 0.9800 .
C1B H1B3 0.9800 .
O3A C3A 1.375(6) .
O3A H3A 0.8400 .
O4A C8A 1.376(6) .
O4A H4A 0.8494 .
O1A C1A 1.346(6) .
O1A H1A 0.8487 .
C4A C3A 1.387(7) .
C4A C5A 1.406(7) .
C4A C7A 1.522(7) .
C5A C6A 1.378(7) .
C5A H5A 0.9500 .
C7A C13A 1.512(7) .
C7A C15A 1.558(8) .
C7A H7A 1.0000 .
C1A C2A 1.382(8) .
C1A C6A 1.419(8) .
O2A C2A 1.371(6) .
O2A H2A 0.8400 .
O6A C10A 1.363(7) .
O6A H6A 0.8463 .
C12A C13A 1.394(7) .
C12A C11A 1.402(7) .
C12A H12A 0.9500 .
C11A C10A 1.383(8) .
C11A C14A 1.519(7) .
C13A C8A 1.371(8) .
C8A C9A 1.389(9) .
C6A C14A 1.527(8) 2_675
O5A C9A 1.387(7) .
O5A H5A1 0.8400 .
C9A C10A 1.388(9) .
C3A C2A 1.394(8) .
C15A C24A 1.359(8) .
C15A C16A 1.438(8) .
C14A C26A 1.497(8) .
C14A C6A 1.527(8) 2_675
C14A H14A 1.0000 .
C26A C35A 1.343(8) .
C26A C27A 1.453(7) .
C24A C23A 1.390(9) .
C24A H24A 0.9500 .
C21A C22A 1.411(10) .
C21A C20A 1.415(10) .
C21A C16A 1.434(9) .
C28A C29A 1.374(9) .
C28A C27A 1.384(9) .
C28A H28A 0.9500 .
C27A C32A 1.439(9) .
C16A C17A 1.417(9) .
C23A C22A 1.354(10) .
C23A H23A 0.9500 .
O7A C22A 1.376(8) .
O7A C25A 1.432(12) .
C35A C34A 1.404(9) .
C35A H35A 0.9500 .
O8A C33A 1.389(8) .
O8A C36A 1.445(11) .
C17A C18A 1.368(9) .
C17A H17A 0.9500 .
C32A C31A 1.392(9) .
C32A C33A 1.423(10) .
C18A C19A 1.394(11) .
C18A H18A 0.9500 .
C30A C29A 1.373(11) .
C30A C31A 1.393(11) .
C30A H30A 0.9500 .
C29A H29A 0.9500 .
C31A H31A 0.9500 .
C19A C20A 1.357(11) .
C19A H19A 0.9500 .
C33A C34A 1.360(10) .
C34A H34A 0.9500 .
C20A H20A 0.9500 .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
S2C O2C 1.537(11) .
S2C C4C 1.728(18) .
S2C C3C 1.800(14) .
C4C H4C1 0.9800 .
C4C H4C2 0.9800 .
C4C H4C3 0.9800 .
C3C H3C1 0.9800 .
C3C H3C2 0.9800 .
C3C H3C3 0.9800 .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
C4B H4B1 0.9800 .
C4B H4B2 0.9800 .
C4B H4B3 0.9800 .
O2D S2D 1.401(11) .
S2D C3D 1.757(14) .
S2D C4D 1.760(19) .
C4D H4D1 0.9800 .
C4D H4D2 0.9800 .
C4D H4D3 0.9800 .
C1D H1D1 0.9800 .
C1D H1D2 0.9800 .
C1D H1D3 0.9800 .
S1E O1E 1.493(10) .
S1E C2E 1.720(14) .
S1E C1E 1.79(2) .
C1E H1E1 0.9800 .
C1E H1E2 0.9800 .
C1E H1E3 0.9800 .
S3D O3D 1.545(19) .
S3D C5D 1.803(19) .
S3D C6D 1.829(18) .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
C3D H3D1 0.9800 .
C3D H3D2 0.9800 .
C3D H3D3 0.9800 .
C5D H5D1 0.9800 .
C5D H5D2 0.9800 .
C5D H5D3 0.9800 .
C6D H6D1 0.9800 .
C6D H6D2 0.9800 .
C6D H6D3 0.9800 .
S3C O3C 1.592(13) .
S3C C6C 1.753(15) .
S3C C5C 1.80(2) .
O3C H5C1 0.9800 .
O3C H5C2 0.9800 .
O3C H5C3 0.9800 .
C6C H6C1 0.9800 .
C6C H6C2 0.9800 .
C6C H6C3 0.9800 .
S3B O3B 1.402(15) .
S3B C6B 1.701(18) .
S3B C5B 1.763(17) .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
O2E S2E 1.48(2) .
C4E S2E 1.80(2) .
C4E H4E1 0.9800 .
C4E H4E2 0.9800 .
C4E H4E3 0.9800 .
C3E S2E 1.82(2) .
C3E H3E1 0.9800 .
C3E H3E2 0.9800 .
C3E H3E3 0.9800 .
C5C H5C4 0.9800 .
C5C H5C5 0.9800 .
C5C H5C6 0.9800 .
C5B H5B1 0.9800 .
C5B H5B2 0.9800 .
C5B H5B3 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
C3A C4A C5A C6A -1.9(6) . .
C7A C4A C5A C6A 176.5(4) . .
C3A C4A C7A C13A -58.2(6) . .
C5A C4A C7A C13A 123.5(5) . .
C3A C4A C7A C15A 177.2(4) . .
C5A C4A C7A C15A -1.1(6) . .
C13A C12A C11A C10A -2.6(8) . .
C13A C12A C11A C14A 174.4(5) . .
C11A C12A C13A C8A 2.1(8) . .
C11A C12A C13A C7A -175.1(5) . .
C4A C7A C13A C8A 149.5(5) . .
C15A C7A C13A C8A -86.1(6) . .
C4A C7A C13A C12A -33.4(7) . .
C15A C7A C13A C12A 91.0(6) . .
C12A C13A C8A O4A -177.6(5) . .
C7A C13A C8A O4A -0.3(8) . .
C12A C13A C8A C9A -2.8(8) . .
C7A C13A C8A C9A 174.5(5) . .
C4A C5A C6A C1A 0.7(7) . .
C4A C5A C6A C14A 173.8(4) . 2_675
O1A C1A C6A C5A -179.3(4) . .
C2A C1A C6A C5A 1.3(7) . .
O1A C1A C6A C14A 7.4(7) . 2_675
C2A C1A C6A C14A -171.9(4) . 2_675
C13A C8A C9A O5A -179.8(5) . .
O4A C8A C9A O5A -5.1(9) . .
C13A C8A C9A C10A 4.1(9) . .
O4A C8A C9A C10A 178.8(5) . .
C5A C4A C3A O3A -179.6(4) . .
C7A C4A C3A O3A 2.0(7) . .
C5A C4A C3A C2A 1.1(7) . .
C7A C4A C3A C2A -177.3(4) . .
O1A C1A C2A O2A -0.6(7) . .
C6A C1A C2A O2A 178.7(4) . .
O1A C1A C2A C3A 178.6(5) . .
C6A C1A C2A C3A -2.1(7) . .
O3A C3A C2A O2A 0.6(7) . .
C4A C3A C2A O2A 179.9(5) . .
O3A C3A C2A C1A -178.4(4) . .
C4A C3A C2A C1A 0.9(7) . .
C13A C7A C15A C24A -29.9(7) . .
C4A C7A C15A C24A 96.5(6) . .
C13A C7A C15A C16A 155.8(5) . .
C4A C7A C15A C16A -77.8(6) . .
C10A C11A C14A C26A -84.6(7) . .
C12A C11A C14A C26A 98.5(6) . .
C10A C11A C14A C6A 147.1(5) . 2_675
C12A C11A C14A C6A -29.7(7) . 2_675
C12A C11A C10A O6A 178.5(5) . .
C14A C11A C10A O6A 1.5(9) . .
C12A C11A C10A C9A 3.8(9) . .
C14A C11A C10A C9A -173.3(5) . .
O5A C9A C10A O6A 4.8(9) . .
C8A C9A C10A O6A -179.1(6) . .
O5A C9A C10A C11A 179.4(6) . .
C8A C9A C10A C11A -4.6(9) . .
C11A C14A C26A C35A -21.6(8) . .
C6A C14A C26A C35A 105.2(6) 2_675 .
C11A C14A C26A C27A 156.7(5) . .
C6A C14A C26A C27A -76.5(6) 2_675 .
C16A C15A C24A C23A -1.1(8) . .
C7A C15A C24A C23A -175.5(5) . .
C29A C28A C27A C32A 2.8(10) . .
C29A C28A C27A C26A -177.2(6) . .
C35A C26A C27A C28A -178.6(6) . .
C14A C26A C27A C28A 3.0(8) . .
C35A C26A C27A C32A 1.5(8) . .
C14A C26A C27A C32A -176.9(5) . .
C22A C21A C16A C17A 178.9(6) . .
C20A C21A C16A C17A -0.4(10) . .
C22A C21A C16A C15A -0.7(9) . .
C20A C21A C16A C15A -180.0(6) . .
C24A C15A C16A C17A -177.7(6) . .
C7A C15A C16A C17A -3.2(9) . .
C24A C15A C16A C21A 1.9(8) . .
C7A C15A C16A C21A 176.4(5) . .
C15A C24A C23A C22A -0.9(10) . .
C27A C26A C35A C34A -0.1(10) . .
C14A C26A C35A C34A 178.3(7) . .
C21A C16A C17A C18A 0.0(10) . .
C15A C16A C17A C18A 179.6(7) . .
C24A C23A C22A O7A 178.8(6) . .
C24A C23A C22A C21A 2.2(10) . .
C25A O7A C22A C23A -1.3(11) . .
C25A O7A C22A C21A 175.5(7) . .
C20A C21A C22A C23A 177.9(7) . .
C16A C21A C22A C23A -1.3(10) . .
C20A C21A C22A O7A 1.0(10) . .
C16A C21A C22A O7A -178.2(6) . .
C28A C27A C32A C31A -2.7(9) . .
C26A C27A C32A C31A 177.3(6) . .
C28A C27A C32A C33A 178.5(6) . .
C26A C27A C32A C33A -1.5(9) . .
C16A C17A C18A C19A 2.8(13) . .
C31A C30A C29A C28A -5.5(12) . .
C27A C28A C29A C30A 1.2(11) . .
C33A C32A C31A C30A 177.4(7) . .
C27A C32A C31A C30A -1.4(11) . .
C29A C30A C31A C32A 5.6(12) . .
C17A C18A C19A C20A -5.3(14) . .
C36A O8A C33A C34A 1.6(13) . .
C36A O8A C33A C32A -175.7(8) . .
C31A C32A C33A C34A -178.6(8) . .
C27A C32A C33A C34A 0.2(11) . .
C31A C32A C33A O8A -1.2(11) . .
C27A C32A C33A O8A 177.6(6) . .
O8A C33A C34A C35A -175.8(8) . .
C32A C33A C34A C35A 1.2(13) . .
C26A C35A C34A C33A -1.3(12) . .
C18A C19A C20A C21A 4.8(13) . .
C22A C21A C20A C19A 178.7(7) . .
C16A C21A C20A C19A -2.0(11) . .
