#------------------------------------------------------------------------------
#$Date: 2016-01-01 10:52:16 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171865 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/36/7223653.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_7223653
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         'C60H56O16, 6(C2H6OS)'
_chemical_formula_sum            'C72 H92 O22 S6'
_chemical_formula_weight         1501.82
_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                113.311(2)
_cell_angle_beta                 105.470(2)
_cell_angle_gamma                95.699(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3128(4)
_cell_length_b                   13.6528(5)
_cell_length_c                   15.1819(6)
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.8
_cell_volume                     1840.60(13)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31102
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.55
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_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    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0433
_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)+(0.0408P)²+1.0341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                6287
_reflns_number_total             8668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01792k2.cif
_cod_data_source_block           Cocrystal3
_cod_original_cell_volume        1840.60(12)
_cod_database_code               7223653
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
S3 S 0.62638(5) 0.73335(4) 0.30593(4) 0.01677(12) Uani 1 1 d .
O11 O 0.56958(13) 0.67882(11) 0.18954(10) 0.0195(3) Uani 1 1 d .
C36 C 0.7890(2) 0.82157(17) 0.33874(17) 0.0242(5) Uani 1 1 d .
H36A H 0.8551 0.7773 0.3202 0.036 Uiso 1 1 calc R
H36B H 0.8238 0.8691 0.4122 0.036 Uiso 1 1 calc R
H36C H 0.7771 0.8668 0.3019 0.036 Uiso 1 1 calc R
C35 C 0.5321(2) 0.83593(17) 0.34551(17) 0.0235(5) Uani 1 1 d .
H35A H 0.5407 0.8850 0.3136 0.035 Uiso 1 1 calc R
H35B H 0.5694 0.8783 0.4197 0.035 Uiso 1 1 calc R
H35C H 0.4344 0.8008 0.3250 0.035 Uiso 1 1 calc R
S2 S 0.51626(5) 0.12940(4) 0.40598(4) 0.01688(12) Uani 1 1 d .
O10 O 0.66033(13) 0.11303(11) 0.40382(10) 0.0196(3) Uani 1 1 d .
C33 C 0.4361(2) 0.1328(2) 0.28820(17) 0.0261(5) Uani 1 1 d .
H33A H 0.4961 0.1873 0.2808 0.039 Uiso 1 1 calc R
H33B H 0.3471 0.1526 0.2869 0.039 Uiso 1 1 calc R
H33C H 0.4211 0.0604 0.2320 0.039 Uiso 1 1 calc R
C34 C 0.5401(2) 0.27030(16) 0.48967(17) 0.0218(5) Uani 1 1 d .
H34A H 0.6014 0.2862 0.5577 0.033 Uiso 1 1 calc R
H34B H 0.4504 0.2858 0.4933 0.033 Uiso 1 1 calc R
H34C H 0.5815 0.3163 0.4639 0.033 Uiso 1 1 calc R
S1 S 0.07808(5) 0.20590(4) 0.38864(4) 0.02249(13) Uani 1 1 d .
O9 O 0.21281(14) 0.17899(11) 0.42998(11) 0.0213(3) Uani 1 1 d .
C32 C 0.0589(2) 0.18143(19) 0.26029(17) 0.0280(5) Uani 1 1 d .
H32A H 0.1311 0.2340 0.2605 0.042 Uiso 1 1 calc R
H32B H -0.0322 0.1902 0.2280 0.042 Uiso 1 1 calc R
H32C H 0.0672 0.1067 0.2221 0.042 Uiso 1 1 calc R
C31 C -0.0554(2) 0.09161(19) 0.35793(19) 0.0308(6) Uani 1 1 d .
H31A H -0.0434 0.0251 0.3066 0.046 Uiso 1 1 calc R
H31B H -0.1458 0.1050 0.3311 0.046 Uiso 1 1 calc R
H31C H -0.0500 0.0820 0.4194 0.046 Uiso 1 1 calc R
O1 O 0.12312(14) 0.72957(11) 0.44017(10) 0.0162(3) Uani 1 1 d .
O5 O 0.41628(13) 0.57021(11) -0.02491(11) 0.0188(3) Uani 1 1 d .
O6 O 0.21350(13) 0.43162(10) -0.19648(10) 0.0162(3) Uani 1 1 d .
O4 O 0.35859(13) 0.76118(10) 0.11745(10) 0.0171(3) Uani 1 1 d .
O2 O 0.19680(14) 0.94728(10) 0.45728(10) 0.0168(3) Uani 1 1 d .
O3 O 0.18752(14) 0.97185(10) 0.28629(11) 0.0161(3) Uani 1 1 d .
O8 O -0.56987(13) 0.58202(12) -0.35693(11) 0.0214(3) Uani 1 1 d .
O7 O -0.43554(13) 0.86889(11) -0.07178(11) 0.0196(3) Uani 1 1 d .
C23 C -0.19417(19) 0.49347(14) -0.27870(14) 0.0121(4) Uani 1 1 d .
C8 C 0.25863(18) 0.68555(15) 0.02933(14) 0.0123(4) Uani 1 1 d .
C5 C 0.07995(18) 0.67535(15) 0.17805(14) 0.0119(4) Uani 1 1 d .
H5 H 0.0519 0.6139 0.1132 0.014 Uiso 1 1 calc R
C11 C 0.05072(18) 0.53919(15) -0.15458(14) 0.0112(4) Uani 1 1 d .
C24 C -0.23064(19) 0.53010(15) -0.35295(15) 0.0153(4) Uani 1 1 d .
H24 H -0.1684 0.5353 -0.3880 0.018 Uiso 1 1 calc R
C2 C 0.16139(18) 0.85406(15) 0.36661(14) 0.0117(4) Uani 1 1 d .
C13 C 0.12504(18) 0.70378(14) 0.00791(14) 0.0108(4) Uani 1 1 d .
C20 C -0.1613(2) 0.78128(16) 0.07247(16) 0.0179(4) Uani 1 1 d .
H20 H -0.1493 0.7445 0.1147 0.021 Uiso 1 1 calc R
C10 C 0.18377(19) 0.52165(15) -0.12957(15) 0.0125(4) Uani 1 1 d .
C4 C 0.11233(18) 0.77985(15) 0.18424(14) 0.0114(4) Uani 1 1 d .
C1 C 0.12635(18) 0.74774(15) 0.35773(14) 0.0116(4) Uani 1 1 d .
C15 C -0.04832(19) 0.81825(14) 0.05135(14) 0.0117(4) Uani 1 1 d .
C14 C -0.05784(18) 0.45802(14) -0.25536(14) 0.0110(4) Uani 1 1 d .
H14 H -0.0191 0.4535 -0.3103 0.013 Uiso 1 1 calc R
C25 C -0.3557(2) 0.55929(16) -0.37744(16) 0.0182(4) Uani 1 1 d .
H25 H -0.3788 0.5832 -0.4293 0.022 Uiso 1 1 calc R
C3 C 0.15461(18) 0.86885(14) 0.27999(15) 0.0118(4) Uani 1 1 d .
C9 C 0.28667(18) 0.59334(15) -0.03860(15) 0.0127(4) Uani 1 1 d .
C7 C 0.09449(18) 0.79841(14) 0.08986(14) 0.0110(4) Uani 1 1 d .
H7 H 0.1644 0.8663 0.1097 0.013 Uiso 1 1 calc R
C17 C -0.1989(2) 0.88870(16) -0.04949(15) 0.0166(4) Uani 1 1 d .
H17 H -0.2107 0.9262 -0.0911 0.020 Uiso 1 1 calc R
C6 C 0.08704(18) 0.65732(15) 0.26284(14) 0.0113(4) Uani 1 1 d .
C18 C -0.31129(19) 0.85012(15) -0.02816(15) 0.0155(4) Uani 1 1 d .
C16 C -0.06990(19) 0.87240(15) -0.01002(15) 0.0153(4) Uani 1 1 d .
H16 H 0.0059 0.8989 -0.0253 0.018 Uiso 1 1 calc R
C26 C -0.44707(19) 0.55358(15) -0.32598(15) 0.0158(4) Uani 1 1 d .
C12 C 0.02461(18) 0.63103(14) -0.08374(14) 0.0107(4) Uani 1 1 d .
H12 H -0.0656 0.6442 -0.0989 0.013 Uiso 1 1 calc R
C27 C -0.4121(2) 0.51916(15) -0.24995(15) 0.0164(4) Uani 1 1 d .
H27 H -0.4729 0.5165 -0.2133 0.020 Uiso 1 1 calc R
C30 C -0.7988(2) 0.5973(2) -0.36251(19) 0.0316(6) Uani 1 1 d .
H30A H -0.7740 0.6702 -0.3591 0.047 Uiso 1 1 calc R
H30B H -0.8665 0.5969 -0.3279 0.047 Uiso 1 1 calc R
H30C H -0.8388 0.5429 -0.4339 0.047 Uiso 1 1 calc R
C19 C -0.2922(2) 0.79673(17) 0.03335(16) 0.0196(4) Uani 1 1 d .
H19 H -0.3679 0.7707 0.0489 0.024 Uiso 1 1 calc R
C29 C -0.6710(2) 0.56954(19) -0.31111(18) 0.0242(5) Uani 1 1 d .
H29A H -0.6353 0.6193 -0.2373 0.029 Uiso 1 1 calc R
H29B H -0.6929 0.4932 -0.3201 0.029 Uiso 1 1 calc R
C21 C -0.5506(2) 0.83670(19) -0.04503(17) 0.0237(5) Uani 1 1 d .
H21A H -0.5327 0.8797 0.0287 0.028 Uiso 1 1 calc R
H21B H -0.5650 0.7580 -0.0608 0.028 Uiso 1 1 calc R
C22 C -0.6767(2) 0.85767(19) -0.10590(19) 0.0286(5) Uani 1 1 d .
H22A H -0.6617 0.9358 -0.0894 0.043 Uiso 1 1 calc R
H22B H -0.7571 0.8361 -0.0892 0.043 Uiso 1 1 calc R
H22C H -0.6935 0.8147 -0.1787 0.043 Uiso 1 1 calc R
C28 C -0.28712(19) 0.48856(15) -0.22800(15) 0.0151(4) Uani 1 1 d .
H28 H -0.2645 0.4636 -0.1769 0.018 Uiso 1 1 calc R
H1 H 0.2451 0.9353 0.5139 0.052(8) Uiso 1 1 d R
H3 H 0.2987 0.4248 -0.1657 0.043(7) Uiso 1 1 d R
H4 H 0.1798 0.7722 0.4875 0.025(7) Uiso 1 1 d R
H2 H 0.4540 0.5864 0.0316 0.034(8) Uiso 1 1 d R
H6 H 0.4197 0.7357 0.1312 0.030(7) Uiso 1 1 d R
H8 H 0.2054 1.0150 0.3405 0.035(8) Uiso 1 1 d R
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
O11 S3 C35 105.58(9) . .
O11 S3 C36 105.02(9) . .
C35 S3 C36 98.36(10) . .
S3 C36 H36A 109.5 . .
S3 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
S3 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
S3 C35 H35A 109.5 . .
S3 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
S3 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O10 S2 C33 104.03(9) . .
O10 S2 C34 105.92(9) . .
C33 S2 C34 98.94(11) . .
S2 C33 H33A 109.5 . .
S2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
S2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
S2 C34 H34A 109.5 . .
S2 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
S2 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O9 S1 C31 105.99(10) . .
O9 S1 C32 106.79(9) . .
C31 S1 C32 96.79(11) . .
S1 C32 H32A 109.5 . .
S1 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
S1 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
S1 C31 H31A 109.5 . .
S1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
S1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C1 O1 H4 109.3 . .
C9 O5 H2 110.5 . .
C10 O6 H3 109.0 . .
C8 O4 H6 109.8 . .
C2 O2 H1 111.8 . .
C3 O3 H8 110.6 . .
C26 O8 C29 117.55(15) . .
C18 O7 C21 116.65(15) . .
C24 C23 C28 117.44(17) . .
C24 C23 C14 120.81(17) . .
C28 C23 C14 121.74(17) . .
O4 C8 C9 122.13(16) . .
O4 C8 C13 117.99(16) . .
C9 C8 C13 119.88(17) . .
C6 C5 C4 122.63(17) . .
C6 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C10 C11 C12 117.21(17) . .
C10 C11 C14 119.09(16) . .
C12 C11 C14 123.69(16) . .
C23 C24 C25 121.67(18) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
O2 C2 C3 116.99(16) . .
O2 C2 C1 123.28(17) . .
C3 C2 C1 119.66(17) . .
C12 C13 C8 118.59(16) . .
C12 C13 C7 123.12(16) . .
C8 C13 C7 118.16(16) . .
C15 C20 C19 121.73(18) . .
C15 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
O6 C10 C9 119.50(16) . .
O6 C10 C11 119.14(17) . .
C9 C10 C11 121.36(16) . .
C5 C4 C3 117.91(17) . .
C5 C4 C7 121.82(16) . .
C3 C4 C7 120.17(16) . .
O1 C1 C6 118.11(16) . .
O1 C1 C2 121.68(16) . .
C6 C1 C2 120.14(17) . .
C20 C15 C16 117.43(17) . .
C20 C15 C7 122.65(17) . .
C16 C15 C7 119.89(16) . .
C11 C14 C6 112.44(15) . 2_565
C11 C14 C23 113.70(14) . .
C6 C14 C23 109.36(14) 2_565 .
C11 C14 H14 107.0 . .
C6 C14 H14 107.0 2_565 .
C23 C14 H14 107.0 . .
C24 C25 C26 119.93(19) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
O3 C3 C4 117.97(17) . .
O3 C3 C2 120.93(16) . .
C4 C3 C2 121.09(17) . .
O5 C9 C10 115.89(16) . .
O5 C9 C8 123.82(17) . .
C10 C9 C8 120.16(16) . .
C4 C7 C15 111.24(15) . .
C4 C7 C13 110.63(14) . .
C15 C7 C13 112.41(15) . .
C4 C7 H7 107.4 . .
C15 C7 H7 107.4 . .
C13 C7 H7 107.4 . .
C16 C17 C18 119.95(18) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C5 C6 C1 118.55(17) . .
C5 C6 C14 121.93(16) . 2_565
C1 C6 C14 119.49(16) . 2_565
O7 C18 C19 124.85(17) . .
O7 C18 C17 115.78(17) . .
C19 C18 C17 119.38(17) . .
C17 C16 C15 121.76(18) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
O8 C26 C27 124.53(17) . .
O8 C26 C25 115.82(17) . .
C27 C26 C25 119.64(17) . .
C13 C12 C11 122.74(16) . .
C13 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
C26 C27 C28 119.30(18) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
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 . .
C18 C19 C20 119.75(18) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
O8 C29 C30 107.65(17) . .
O8 C29 H29A 110.2 . .
C30 C29 H29A 110.2 . .
O8 C29 H29B 110.2 . .
C30 C29 H29B 110.2 . .
H29A C29 H29B 108.5 . .
O7 C21 C22 107.80(17) . .
O7 C21 H21A 110.1 . .
C22 C21 H21A 110.1 . .
O7 C21 H21B 110.1 . .
C22 C21 H21B 110.1 . .
H21A C21 H21B 108.5 . .
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 . .
C27 C28 C23 121.99(18) . .
C27 C28 H28 119.0 . .
C23 C28 H28 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S3 O11 1.5297(14) .
S3 C35 1.785(2) .
S3 C36 1.786(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
S2 O10 1.5313(14) .
S2 C33 1.780(2) .
S2 C34 1.783(2) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
S1 O9 1.5093(14) .
S1 C31 1.790(2) .
S1 C32 1.793(2) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
O1 C1 1.377(2) .
O1 H4 0.7576 .
O5 C9 1.385(2) .
O5 H2 0.7688 .
O6 C10 1.375(2) .
O6 H3 0.9113 .
O4 C8 1.371(2) .
O4 H6 0.7698 .
O2 C2 1.379(2) .
O2 H1 0.9556 .
O3 C3 1.372(2) .
O3 H8 0.7564 .
O8 C26 1.378(2) .
O8 C29 1.430(2) .
O7 C18 1.376(2) .
O7 C21 1.436(2) .
C23 C24 1.385(3) .
C23 C28 1.392(3) .
C23 C14 1.530(2) .
C8 C9 1.391(3) .
C8 C13 1.400(2) .
C5 C6 1.388(3) .
C5 C4 1.392(3) .
C5 H5 0.9500 .
C11 C10 1.394(2) .
C11 C12 1.398(2) .
C11 C14 1.523(3) .
C24 C25 1.387(3) .
C24 H24 0.9500 .
C2 C3 1.392(3) .
C2 C1 1.404(3) .
C13 C12 1.389(3) .
C13 C7 1.528(2) .
C20 C15 1.388(3) .
C20 C19 1.395(3) .
C20 H20 0.9500 .
C10 C9 1.390(3) .
C4 C3 1.392(3) .
C4 C7 1.519(3) .
C1 C6 1.395(3) .
C15 C16 1.390(3) .
C15 C7 1.526(2) .
C14 C6 1.526(2) 2_565
C14 H14 1.0000 .
C25 C26 1.390(3) .
C25 H25 0.9500 .
C7 H7 1.0000 .
C17 C16 1.384(3) .
C17 C18 1.393(3) .
C17 H17 0.9500 .
C6 C14 1.526(2) 2_565
C18 C19 1.382(3) .
C16 H16 0.9500 .
C26 C27 1.387(3) .
C12 H12 0.9500 .
C27 C28 1.391(3) .
C27 H27 0.9500 .
C30 C29 1.508(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C19 H19 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C21 C22 1.507(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C28 H28 0.9500 .
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_4
C28 C23 C24 C25 -1.0(3) .
C14 C23 C24 C25 177.93(17) .
O4 C8 C13 C12 176.51(16) .
C9 C8 C13 C12 -2.8(3) .
O4 C8 C13 C7 -7.6(2) .
C9 C8 C13 C7 173.02(16) .
C12 C11 C10 O6 179.23(16) .
C14 C11 C10 O6 0.0(3) .
C12 C11 C10 C9 -0.9(3) .
C14 C11 C10 C9 179.92(17) .
C6 C5 C4 C3 0.6(3) .
C6 C5 C4 C7 -175.72(16) .
O2 C2 C1 O1 1.0(3) .
C3 C2 C1 O1 -175.85(16) .
O2 C2 C1 C6 177.83(15) .
C3 C2 C1 C6 1.0(3) .
C19 C20 C15 C16 0.5(3) .
C19 C20 C15 C7 -177.56(18) .
C10 C11 C14 C6 61.5(2) 2_565
C12 C11 C14 C6 -117.71(19) 2_565
C10 C11 C14 C23 -173.59(16) .
C12 C11 C14 C23 7.2(3) .
C24 C23 C14 C11 107.2(2) .
C28 C23 C14 C11 -74.0(2) .
C24 C23 C14 C6 -126.24(18) 2_565
C28 C23 C14 C6 52.6(2) 2_565
C23 C24 C25 C26 0.9(3) .
C5 C4 C3 O3 179.54(15) .
C7 C4 C3 O3 -4.0(2) .
C5 C4 C3 C2 -1.4(3) .
C7 C4 C3 C2 175.02(16) .
O2 C2 C3 O3 2.6(2) .
C1 C2 C3 O3 179.64(15) .
O2 C2 C3 C4 -176.42(15) .
C1 C2 C3 C4 0.6(3) .
O6 C10 C9 O5 3.2(3) .
C11 C10 C9 O5 -176.75(16) .
O6 C10 C9 C8 179.21(16) .
C11 C10 C9 C8 -0.7(3) .
O4 C8 C9 O5 -1.0(3) .
C13 C8 C9 O5 178.31(17) .
O4 C8 C9 C10 -176.74(17) .
C13 C8 C9 C10 2.6(3) .
C5 C4 C7 C15 91.45(19) .
C3 C4 C7 C15 -84.8(2) .
C5 C4 C7 C13 -34.2(2) .
C3 C4 C7 C13 149.48(16) .
C20 C15 C7 C4 -23.9(2) .
C16 C15 C7 C4 158.13(17) .
C20 C15 C7 C13 100.8(2) .
C16 C15 C7 C13 -77.2(2) .
C12 C13 C7 C4 113.02(19) .
C8 C13 C7 C4 -62.6(2) .
C12 C13 C7 C15 -12.0(2) .
C8 C13 C7 C15 172.34(16) .
C4 C5 C6 C1 0.9(3) .
C4 C5 C6 C14 -177.02(16) 2_565
O1 C1 C6 C5 175.23(15) .
C2 C1 C6 C5 -1.7(3) .
O1 C1 C6 C14 -6.8(2) 2_565
C2 C1 C6 C14 176.26(15) 2_565
C21 O7 C18 C19 4.4(3) .
C21 O7 C18 C17 -175.75(17) .
C16 C17 C18 O7 -179.19(17) .
C16 C17 C18 C19 0.7(3) .
C18 C17 C16 C15 -0.2(3) .
C20 C15 C16 C17 -0.4(3) .
C7 C15 C16 C17 177.71(17) .
C29 O8 C26 C27 -3.5(3) .
C29 O8 C26 C25 175.50(18) .
C24 C25 C26 O8 -178.71(17) .
C24 C25 C26 C27 0.3(3) .
C8 C13 C12 C11 1.3(3) .
C7 C13 C12 C11 -174.36(17) .
C10 C11 C12 C13 0.6(3) .
C14 C11 C12 C13 179.75(17) .
O8 C26 C27 C28 177.55(17) .
C25 C26 C27 C28 -1.4(3) .
O7 C18 C19 C20 179.26(18) .
C17 C18 C19 C20 -0.6(3) .
C15 C20 C19 C18 0.0(3) .
C26 O8 C29 C30 -175.78(17) .
C18 O7 C21 C22 -176.40(17) .
C26 C27 C28 C23 1.3(3) .
C24 C23 C28 C27 -0.1(3) .
C14 C23 C28 C27 -179.03(17) .
