#------------------------------------------------------------------------------
#$Date: 2022-09-15 11:50:56 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/03/5000395.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_5000395
loop_
_publ_author_name
'Watson, Jr, James A.'
'Pascal, Jr, Robert A.'
'Ho, Douglas M.'
'Kilway, Kathleen V.'
_publ_section_title
;
 Synthesis and structure of a twisted, colossal quinone
;
_journal_issue                   26
_journal_name_full               'Tetrahedron Letters'
_journal_page_first              5005
_journal_page_last               5008
_journal_paper_doi               10.1016/S0040-4039(00)00773-5
_journal_volume                  41
_journal_year                    2000
_chemical_formula_moiety         'C86 H88 O2, 2(C4 H8 O2)'
_chemical_formula_structural     'C86 H88 O2 . 2(C4 H8 O2)'
_chemical_formula_sum            'C94 H104 O6'
_chemical_formula_weight         1329.77
_chemical_name_systematic
;\
2,5,8,12,15,18,21,25-Octa(t-butyl)diacenaphtho[1,2-l:1',2'-l']-\
benzo[1,2-j:4,5-j']difluoranthene-10,23-dione Ethyl Acetate Solvate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.5203(2)
_cell_length_b                   16.5203(2)
_cell_length_c                   25.6779(4)
_cell_volume                     6069.12(14)
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'ω scans; 800 1.0° rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69816
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(263)
_refine_ls_extinction_coef       0.0027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0897P)²+1.0012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1424
_refine_ls_wR_factor_obs         0.1294
_reflns_number_observed          4272
_reflns_number_total             5302
_reflns_observed_criterion       I>2\s(I)
_cod_database_code               5000395
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z+2/3'
3 '-x+y, -x, z+1/3'
4 'y, x, -z'
5 'x-y, -y, -z+1/3'
6 '-x, -x+y, -z+2/3'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.3150(2) 0.3150(2) 0.0000 0.0607(10) Uani 1 d S .
O2 O 0.6364(2) 0.6364(2) 0.0000 0.0533(9) Uani 1 d S .
C1 C 0.3893(3) 0.3893(3) 0.0000 0.0386(11) Uani 1 d S .
C2 C 0.5625(3) 0.5625(3) 0.0000 0.0375(11) Uani 1 d S .
C3 C 0.3953(2) 0.4720(2) 0.02586(10) 0.0302(7) Uani 1 d . .
C4 C 0.3171(2) 0.4712(2) 0.04677(11) 0.0343(8) Uani 1 d . .
C5 C 0.3293(2) 0.5432(2) 0.08266(11) 0.0344(7) Uani 1 d . .
C6 C 0.4183(2) 0.6061(2) 0.10069(11) 0.0343(8) Uani 1 d . .
C7 C 0.4982(2) 0.6116(2) 0.07536(11) 0.0330(7) Uani 1 d . .
C8 C 0.4854(2) 0.5487(2) 0.03529(10) 0.0309(7) Uani 1 d . .
C10 C 0.2150(2) 0.4111(2) 0.03752(11) 0.0367(8) Uani 1 d . .
C11 C 0.1588(2) 0.3378(2) 0.00534(12) 0.0439(9) Uani 1 d . .
C12 C 0.0603(2) 0.3015(2) 0.00332(13) 0.0492(9) Uani 1 d . .
C13 C 0.0209(2) 0.3416(3) 0.03330(14) 0.0506(9) Uani 1 d . .
C14 C 0.0762(2) 0.4194(2) 0.06573(12) 0.0419(8) Uani 1 d . .
C15 C 0.0451(2) 0.4718(2) 0.09464(13) 0.0470(9) Uani 1 d . .
C16 C 0.1064(2) 0.5522(2) 0.12046(12) 0.0406(8) Uani 1 d . .
C17 C 0.2034(2) 0.5820(2) 0.11974(12) 0.0398(8) Uani 1 d . .
C18 C 0.2360(2) 0.5303(2) 0.09461(11) 0.0354(8) Uani 1 d . .
C19 C 0.1715(2) 0.4507(2) 0.06730(11) 0.0356(7) Uani 1 d . .
C20 C 0.4509(2) 0.6684(2) 0.14619(11) 0.0364(8) Uani 1 d . .
C21 C 0.4091(2) 0.6847(2) 0.18854(12) 0.0454(8) Uani 1 d . .
C22 C 0.4637(3) 0.7451(3) 0.22957(13) 0.0536(10) Uani 1 d . .
C23 C 0.5586(3) 0.7854(3) 0.22785(13) 0.0569(10) Uani 1 d . .
C24 C 0.6045(2) 0.7673(2) 0.18637(13) 0.0463(9) Uani 1 d . .
C25 C 0.7010(3) 0.7978(3) 0.18332(14) 0.0546(10) Uani 1 d . .
C26 C 0.7375(2) 0.7703(2) 0.14359(13) 0.0481(9) Uani 1 d . .
C27 C 0.6764(2) 0.7108(2) 0.10406(12) 0.0427(8) Uani 1 d . .
C28 C 0.5829(2) 0.6801(2) 0.10453(11) 0.0371(8) Uani 1 d . .
C29 C 0.5487(2) 0.7107(2) 0.14683(11) 0.0367(8) Uani 1 d . .
C31 C 0.0026(3) 0.2197(3) -0.0340(2) 0.0653(12) Uani 1 d D .
C32 C 0.0327(6) 0.2496(8) -0.0890(3) 0.110(4) Uani 0.773(12) d P 1
C33 C 0.0230(5) 0.1404(5) -0.0210(4) 0.098(3) Uani 0.773(12) d P 1
C34 C -0.0996(5) 0.1812(7) -0.0283(4) 0.091(3) Uani 0.773(12) d P 1
C32' C -0.0320(45) 0.2635(27) -0.0778(13) 0.204(29) Uani 0.227(12) d PD 2
C33' C 0.0592(14) 0.1934(17) -0.0712(9) 0.080(9) Uani 0.227(12) d PD 2
C34' C -0.0831(33) 0.1476(28) -0.0076(13) 0.278(51) Uani 0.227(12) d PD 2
C41 C 0.0749(2) 0.6122(2) 0.15015(14) 0.0532(10) Uani 1 d . .
C42 C -0.0300(3) 0.5718(3) 0.1479(2) 0.0709(12) Uani 1 d . .
C43 C 0.1041(3) 0.6188(3) 0.20760(15) 0.0776(13) Uani 1 d . .
C44 C 0.1208(3) 0.7099(3) 0.1257(2) 0.0740(13) Uani 1 d . .
C51 C 0.4126(3) 0.7614(3) 0.27449(14) 0.0712(12) Uani 1 d . .
C52 C 0.3386(3) 0.6682(4) 0.2964(2) 0.090(2) Uani 1 d . .
C53 C 0.3668(3) 0.8166(3) 0.2536(2) 0.0840(14) Uani 1 d . .
C54 C 0.4805(3) 0.8206(4) 0.3182(2) 0.107(2) Uani 1 d . .
C61 C 0.8408(2) 0.7993(3) 0.14036(14) 0.0622(11) Uani 1 d . .
C62 C 0.8951(3) 0.8580(4) 0.1882(2) 0.115(2) Uani 1 d . .
C63 C 0.8810(3) 0.8571(4) 0.0915(2) 0.093(2) Uani 1 d . .
C64 C 0.8509(3) 0.7131(4) 0.1383(2) 0.096(2) Uani 1 d . .
O1S O 0.7129(7) 0.9781(6) 0.0804(3) 0.244(4) Uani 1 d . .
O2S O 0.5588(5) 0.8876(4) 0.0588(2) 0.159(2) Uani 1 d . .
C1S C 0.6497(9) 0.9190(6) 0.0507(4) 0.166(4) Uani 1 d . .
C2S C 0.6736(8) 0.8857(6) 0.0077(3) 0.207(5) Uani 1 d . .
C3S C 0.5298(10) 0.9211(7) 0.1044(4) 0.211(5) Uani 1 d . .
C4S C 0.4254(8) 0.8807(9) 0.0936(5) 0.244(6) Uani 1 d . .
H11 H 0.1860(2) 0.3108(2) -0.01598(12) 0.053 Uiso 1 calc R .
H13 H -0.0449(2) 0.3166(3) 0.03227(14) 0.061 Uiso 1 calc R .
H15 H -0.0199(2) 0.4507(2) 0.09620(13) 0.056 Uiso 1 calc R .
H17 H 0.2463(2) 0.6383(2) 0.13685(12) 0.048 Uiso 1 calc R .
H21 H 0.3429(2) 0.6551(2) 0.19017(12) 0.054 Uiso 1 calc R .
H23 H 0.5951(3) 0.8265(3) 0.25504(13) 0.068 Uiso 1 calc R .
H25 H 0.7417(3) 0.8385(3) 0.20945(14) 0.065 Uiso 1 calc R .
H27 H 0.7015(2) 0.6918(2) 0.07648(12) 0.051 Uiso 1 calc R .
H32A H 0.1003(6) 0.2749(8) -0.0919(3) 0.165 Uiso 0.773(12) calc PR 1
H32B H 0.0176(6) 0.2979(8) -0.0988(3) 0.165 Uiso 0.773(12) calc PR 1
H32C H 0.0000(6) 0.1957(8) -0.1122(3) 0.165 Uiso 0.773(12) calc PR 1
H33A H 0.0902(5) 0.1636(5) -0.0244(4) 0.147 Uiso 0.773(12) calc PR 1
H33B H -0.0114(5) 0.0881(5) -0.0450(4) 0.147 Uiso 0.773(12) calc PR 1
H33C H 0.0033(5) 0.1191(5) 0.0148(4) 0.147 Uiso 0.773(12) calc PR 1
H34A H -0.1178(5) 0.1620(7) 0.0079(4) 0.137 Uiso 0.773(12) calc PR 1
H34B H -0.1330(5) 0.1269(7) -0.0512(4) 0.137 Uiso 0.773(12) calc PR 1
H34C H -0.1154(5) 0.2291(7) -0.0378(4) 0.137 Uiso 0.773(12) calc PR 1
H32D H 0.0222(45) 0.3120(27) -0.0967(13) 0.306 Uiso 0.227(12) calc PR 2
H32E H -0.0662(45) 0.2911(27) -0.0616(13) 0.306 Uiso 0.227(12) calc PR 2
H32F H -0.0731(45) 0.2144(27) -0.1022(13) 0.306 Uiso 0.227(12) calc PR 2
H33D H 0.1130(14) 0.2504(17) -0.0847(9) 0.120 Uiso 0.227(12) calc PR 2
H33E H 0.0194(14) 0.1565(17) -0.1003(9) 0.120 Uiso 0.227(12) calc PR 2
H33F H 0.0812(14) 0.1565(17) -0.0523(9) 0.120 Uiso 0.227(12) calc PR 2
H34D H -0.1193(33) 0.0959(28) -0.0317(13) 0.417 Uiso 0.227(12) calc PR 2
H34E H -0.1209(33) 0.1751(28) 0.0034(13) 0.417 Uiso 0.227(12) calc PR 2
H34F H -0.0656(33) 0.1242(28) 0.0230(13) 0.417 Uiso 0.227(12) calc PR 2
H42A H -0.0468(3) 0.6123(3) 0.1674(2) 0.106 Uiso 1 calc R .
H42B H -0.0613(3) 0.5092(3) 0.1634(2) 0.106 Uiso 1 calc R .
H42C H -0.0497(3) 0.5679(3) 0.1116(2) 0.106 Uiso 1 calc R .
H43A H 0.1719(3) 0.6448(3) 0.20974(15) 0.116 Uiso 1 calc R .
H43B H 0.0722(3) 0.5563(3) 0.22323(15) 0.116 Uiso 1 calc R .
H43C H 0.0868(3) 0.6595(3) 0.22643(15) 0.116 Uiso 1 calc R .
H44A H 0.1890(3) 0.7379(3) 0.1265(2) 0.111 Uiso 1 calc R .
H44B H 0.1029(3) 0.7493(3) 0.1453(2) 0.111 Uiso 1 calc R .
H44C H 0.1001(3) 0.7050(3) 0.0895(2) 0.111 Uiso 1 calc R .
H52A H 0.3060(3) 0.6789(4) 0.3252(2) 0.136 Uiso 1 calc R .
H52B H 0.3685(3) 0.6336(4) 0.3093(2) 0.136 Uiso 1 calc R .
H52C H 0.2937(3) 0.6320(4) 0.2691(2) 0.136 Uiso 1 calc R .
H53A H 0.4152(3) 0.8766(3) 0.2396(2) 0.126 Uiso 1 calc R .
H53B H 0.3339(3) 0.8277(3) 0.2821(2) 0.126 Uiso 1 calc R .
H53C H 0.3222(3) 0.7805(3) 0.2261(2) 0.126 Uiso 1 calc R .
H54A H 0.5282(3) 0.8808(4) 0.3040(2) 0.161 Uiso 1 calc R .
H54B H 0.5106(3) 0.7873(4) 0.3327(2) 0.161 Uiso 1 calc R .
H54C H 0.4458(3) 0.8312(4) 0.3457(2) 0.161 Uiso 1 calc R .
H62A H 0.8692(3) 0.8208(4) 0.2199(2) 0.173 Uiso 1 calc R .
H62B H 0.8894(3) 0.9142(4) 0.1901(2) 0.173 Uiso 1 calc R .
H62C H 0.9612(3) 0.8762(4) 0.1849(2) 0.173 Uiso 1 calc R .
H63A H 0.8741(3) 0.9126(4) 0.0932(2) 0.140 Uiso 1 calc R .
H63B H 0.8475(3) 0.8196(4) 0.0610(2) 0.140 Uiso 1 calc R .
H63C H 0.9474(3) 0.8764(4) 0.0887(2) 0.140 Uiso 1 calc R .
H64A H 0.8247(3) 0.6762(4) 0.1701(2) 0.145 Uiso 1 calc R .
H64B H 0.9173(3) 0.7320(4) 0.1356(2) 0.145 Uiso 1 calc R .
H64C H 0.8174(3) 0.6752(4) 0.1080(2) 0.145 Uiso 1 calc R .
H2SA H 0.6167(8) 0.8410(6) -0.0108(3) 0.310 Uiso 1 calc R .
H2SB H 0.7080(8) 0.8546(6) 0.0188(3) 0.310 Uiso 1 calc R .
H2SC H 0.7130(8) 0.9379(6) -0.0155(3) 0.310 Uiso 1 calc R .
H3SA H 0.5631(10) 0.9902(7) 0.1059(4) 0.253 Uiso 1 calc R .
H3SB H 0.5402(10) 0.8964(7) 0.1373(4) 0.253 Uiso 1 calc R .
H4SA H 0.3973(8) 0.8984(9) 0.1217(5) 0.366 Uiso 1 calc R .
H4SB H 0.3947(8) 0.8124(9) 0.0915(5) 0.366 Uiso 1 calc R .
H4SC H 0.4174(8) 0.9053(9) 0.0604(5) 0.366 Uiso 1 calc R .
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
_geom_angle_publ_flag
O1 C1 C3 119.7(2) . . yes
C3 C1 C3 120.5(4) . 4 yes
O2 C2 C8 120.4(2) . . yes
C8 C2 C8 119.3(4) 4 . yes
C4 C3 C8 119.9(3) . . yes
C4 C3 C1 122.1(3) . . yes
C8 C3 C1 117.4(3) . . yes
C3 C4 C5 119.6(3) . . yes
C3 C4 C10 132.9(3) . . yes
C5 C4 C10 107.3(2) . . yes
C6 C5 C4 119.4(3) . . yes
C6 C5 C18 132.5(3) . . yes
C4 C5 C18 108.0(3) . . yes
C5 C6 C7 119.5(3) . . yes
C5 C6 C20 132.0(3) . . yes
C7 C6 C20 108.3(3) . . yes
C8 C7 C6 119.6(3) . . yes
C8 C7 C28 132.0(3) . . yes
C6 C7 C28 107.8(2) . . yes
C7 C8 C3 119.4(3) . . yes
C7 C8 C2 122.3(3) . . yes
C3 C8 C2 118.1(3) . . yes
C11 C10 C19 117.2(3) . . yes
C11 C10 C4 136.5(3) . . yes
C19 C10 C4 105.9(3) . . yes
C10 C11 C12 121.3(3) . . yes
C10 C11 H11 119.4(2) . . ?
C12 C11 H11 119.4(2) . . ?
C13 C12 C11 119.5(3) . . yes
C13 C12 C31 122.5(3) . . yes
C11 C12 C31 117.9(3) . . yes
C12 C13 C14 121.4(3) . . yes
C12 C13 H13 119.3(2) . . ?
C14 C13 H13 119.3(2) . . ?
C19 C14 C13 116.8(3) . . yes
C19 C14 C15 116.5(3) . . yes
C13 C14 C15 126.6(3) . . yes
C16 C15 C14 121.8(3) . . yes
C16 C15 H15 119.1(2) . . ?
C14 C15 H15 119.1(2) . . ?
C15 C16 C17 119.1(3) . . yes
C15 C16 C41 122.8(3) . . yes
C17 C16 C41 118.1(3) . . yes
C18 C17 C16 121.0(3) . . yes
C18 C17 H17 119.5(2) . . ?
C16 C17 H17 119.5(2) . . ?
C17 C18 C19 117.9(3) . . yes
C17 C18 C5 135.3(3) . . yes
C19 C18 C5 106.3(3) . . yes
C14 C19 C18 123.5(3) . . yes
C14 C19 C10 123.7(3) . . yes
C18 C19 C10 112.5(3) . . yes
C21 C20 C29 117.1(3) . . yes
C21 C20 C6 135.8(3) . . yes
C29 C20 C6 106.6(2) . . yes
C20 C21 C22 121.1(3) . . yes
C20 C21 H21 119.5(2) . . ?
C22 C21 H21 119.5(2) . . ?
C23 C22 C21 119.3(3) . . yes
C23 C22 C51 122.6(3) . . yes
C21 C22 C51 118.0(3) . . yes
C22 C23 C24 121.7(3) . . yes
C22 C23 H23 119.2(2) . . ?
C24 C23 H23 119.2(2) . . ?
C29 C24 C25 117.1(3) . . yes
C29 C24 C23 116.7(3) . . yes
C25 C24 C23 126.2(3) . . yes
C26 C25 C24 121.8(3) . . yes
C26 C25 H25 119.1(2) . . ?
C24 C25 H25 119.1(2) . . ?
C25 C26 C27 118.8(3) . . yes
C25 C26 C61 122.9(3) . . yes
C27 C26 C61 118.2(3) . . yes
C28 C27 C26 122.0(3) . . yes
C28 C27 H27 119.0(2) . . ?
C26 C27 H27 119.0(2) . . ?
C27 C28 C29 116.8(3) . . yes
C27 C28 C7 137.5(3) . . yes
C29 C28 C7 105.3(3) . . yes
C24 C29 C20 124.1(3) . . yes
C24 C29 C28 123.5(3) . . yes
C20 C29 C28 112.1(3) . . yes
C34 C31 C32 110.8(5) . . yes
C34' C31 C12 110.1(13) . . yes
C34 C31 C12 112.8(4) . . yes
C32 C31 C12 109.9(4) . . yes
C34' C31 C33' 121.7(22) . . yes
C12 C31 C33' 115.9(8) . . yes
C34 C31 C33 107.3(5) . . yes
C32 C31 C33 107.9(6) . . yes
C12 C31 C33 107.9(4) . . yes
C34' C31 C32' 105.9(32) . . yes
C12 C31 C32' 104.3(11) . . yes
C33' C31 C32' 95.5(20) . . yes
C31 C32 H32A 109.5(4) . . ?
C31 C32 H32B 109.5(5) . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5(4) . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5(3) . . ?
C31 C33 H33B 109.5(3) . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5(4) . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5(4) . . ?
C31 C34 H34B 109.5(4) . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5(4) . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32' H32D 109.5(25) . . ?
C31 C32' H32E 109.5(18) . . ?
H32D C32' H32E 109.5 . . ?
C31 C32' H32F 109.5(11) . . ?
H32D C32' H32F 109.47(7) . . ?
H32E C32' H32F 109.5 . . ?
C31 C33' H33D 109.5(10) . . ?
C31 C33' H33E 109.5(7) . . ?
H33D C33' H33E 109.5 . . ?
C31 C33' H33F 109.5(11) . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C31 C34' H34D 109.5(12) . . ?
C31 C34' H34E 109.5(28) . . ?
H34D C34' H34E 109.5 . . ?
C31 C34' H34F 109.5(26) . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C42 C41 C16 112.4(3) . . yes
C42 C41 C44 107.6(3) . . yes
C16 C41 C44 109.1(3) . . yes
C42 C41 C43 108.4(3) . . yes
C16 C41 C43 109.1(3) . . yes
C44 C41 C43 110.2(3) . . yes
C41 C42 H42A 109.5(2) . . ?
C41 C42 H42B 109.5(2) . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5(2) . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5(2) . . ?
C41 C43 H43B 109.5(2) . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5(2) . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5(2) . . ?
C41 C44 H44B 109.5(2) . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5(2) . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 C22 109.6(3) . . yes
C52 C51 C54 109.5(4) . . yes
C22 C51 C54 111.7(3) . . yes
C52 C51 C53 110.2(4) . . yes
C22 C51 C53 108.6(3) . . yes
C54 C51 C53 107.1(4) . . yes
C51 C52 H52A 109.5(2) . . ?
C51 C52 H52B 109.5(2) . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5(2) . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5(2) . . ?
C51 C53 H53B 109.5(2) . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5(2) . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5(3) . . ?
C51 C54 H54B 109.5(3) . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5(2) . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C63 C61 C64 110.1(4) . . yes
C63 C61 C26 108.2(3) . . yes
C64 C61 C26 109.8(3) . . yes
C63 C61 C62 109.3(4) . . yes
C64 C61 C62 108.3(4) . . yes
C26 C61 C62 111.2(3) . . yes
C61 C62 H62A 109.5(3) . . ?
C61 C62 H62B 109.5(3) . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5(2) . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5(3) . . ?
C61 C63 H63B 109.5(2) . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5(2) . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5(3) . . ?
C61 C64 H64B 109.5(2) . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5(2) . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C1S O2S C3S 119.4(9) . . yes
O1S C1S O2S 122.6(10) . . yes
O1S C1S C2S 120.0(12) . . yes
O2S C1S C2S 117.3(10) . . yes
C1S C2S H2SA 109.5(7) . . ?
C1S C2S H2SB 109.5(6) . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5(5) . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S C3S C4S 101.4(10) . . yes
O2S C3S H3SA 111.5(5) . . ?
C4S C3S H3SA 111.5(6) . . ?
O2S C3S H3SB 111.5(4) . . ?
C4S C3S H3SB 111.5(6) . . ?
H3SA C3S H3SB 109.3 . . ?
C3S C4S H4SA 109.5(7) . . ?
C3S C4S H4SB 109.5(6) . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5(6) . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.227(5) . yes
O2 C2 1.221(5) . yes
C1 C3 1.478(4) . yes
C2 C8 1.485(4) . yes
C3 C4 1.392(4) . yes
C3 C8 1.413(4) . yes
C4 C5 1.437(4) . yes
C4 C10 1.488(4) . yes
C5 C6 1.388(4) . yes
C5 C18 1.479(4) . yes
C6 C7 1.434(4) . yes
C6 C20 1.469(4) . yes
C7 C8 1.400(4) . yes
C7 C28 1.489(4) . yes
C10 C11 1.373(4) . yes
C10 C19 1.414(4) . yes
C11 C12 1.426(5) . yes
C11 H11 0.95 . ?
C12 C13 1.374(5) . yes
C12 C31 1.538(5) . yes
C13 C14 1.416(5) . yes
C13 H13 0.95 . ?
C14 C19 1.391(4) . yes
C14 C15 1.417(5) . yes
C15 C16 1.373(5) . yes
C15 H15 0.95 . ?
C16 C17 1.421(4) . yes
C16 C41 1.532(5) . yes
C17 C18 1.377(4) . yes
C17 H17 0.95 . ?
C18 C19 1.398(4) . yes
C20 C21 1.385(4) . yes
C20 C29 1.404(4) . yes
C21 C22 1.420(5) . yes
C21 H21 0.95 . ?
C22 C23 1.365(5) . yes
C22 C51 1.531(5) . yes
C23 C24 1.422(5) . yes
C23 H23 0.95 . ?
C24 C29 1.376(4) . yes
C24 C25 1.413(5) . yes
C25 C26 1.373(5) . yes
C25 H25 0.95 . ?
C26 C27 1.422(5) . yes
C26 C61 1.527(5) . yes
C27 C28 1.364(5) . yes
C27 H27 0.95 . ?
C28 C29 1.428(4) . yes
C31 C34' 1.48(2) . yes
C31 C34 1.483(8) . yes
C31 C32 1.496(8) . yes
C31 C33' 1.54(2) . yes
C31 C33 1.545(8) . yes
C31 C32' 1.59(2) . yes
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C32' H32D 0.98 . ?
C32' H32E 0.98 . ?
C32' H32F 0.98 . ?
C33' H33D 0.98 . ?
C33' H33E 0.98 . ?
C33' H33F 0.98 . ?
C34' H34D 0.98 . ?
C34' H34E 0.98 . ?
C34' H34F 0.98 . ?
C41 C42 1.516(5) . yes
C41 C44 1.534(5) . yes
C41 C43 1.539(5) . yes
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C51 C52 1.516(6) . yes
C51 C54 1.542(6) . yes
C51 C53 1.542(6) . yes
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C61 C63 1.514(6) . yes
C61 C64 1.517(6) . yes
C61 C62 1.544(6) . yes
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
O1S C1S 1.266(11) . yes
O2S C1S 1.338(11) . yes
O2S C3S 1.474(10) . yes
C1S C2S 1.377(11) . yes
C2S H2SA 0.98 . ?
C2S H2SB 0.98 . ?
C2S H2SC 0.98 . ?
C3S C4S 1.531(14) . yes
C3S H3SA 0.99 . ?
C3S H3SB 0.99 . ?
C4S H4SA 0.98 . ?
C4S H4SB 0.98 . ?
C4S H4SC 0.98 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C3 C4 -5.5(3) . . . . ?
C3 C1 C3 C4 174.5(3) 4 . . . ?
O1 C1 C3 C8 165.9(2) . . . . ?
C3 C1 C3 C8 -14.1(2) 4 . . . ?
C8 C3 C4 C5 -7.1(4) . . . . ?
C1 C3 C4 C5 164.0(2) . . . . ?
C8 C3 C4 C10 168.3(3) . . . . ?
C1 C3 C4 C10 -20.5(5) . . . . ?
C3 C4 C5 C6 -7.5(4) . . . . ?
C10 C4 C5 C6 176.0(3) . . . . ?
C3 C4 C5 C18 174.8(2) . . . . ?
C10 C4 C5 C18 -1.7(3) . . . . ?
C4 C5 C6 C7 13.3(4) . . . . ?
C18 C5 C6 C7 -169.7(3) . . . . ?
C4 C5 C6 C20 -160.8(3) . . . . ?
C18 C5 C6 C20 16.2(5) . . . . ?
C5 C6 C7 C8 -4.7(4) . . . . ?
C20 C6 C7 C8 170.7(3) . . . . ?
C5 C6 C7 C28 -176.8(3) . . . . ?
C20 C6 C7 C28 -1.4(3) . . . . ?
C6 C7 C8 C3 -9.9(4) . . . . ?
C28 C7 C8 C3 160.0(3) . . . . ?
C6 C7 C8 C2 166.6(2) . . . . ?
C28 C7 C8 C2 -23.5(5) . . . . ?
C4 C3 C8 C7 15.8(4) . . . . ?
C1 C3 C8 C7 -155.8(2) . . . . ?
C4 C3 C8 C2 -160.8(2) . . . . ?
C1 C3 C8 C2 27.6(3) . . . . ?
O2 C2 C8 C7 -10.8(3) . . . . ?
C8 C2 C8 C7 169.2(3) 4 . . . ?
O2 C2 C8 C3 165.7(2) . . . . ?
C8 C2 C8 C3 -14.3(2) 4 . . . ?
C3 C4 C10 C11 -2.5(6) . . . . ?
C5 C4 C10 C11 173.4(3) . . . . ?
C3 C4 C10 C19 -174.8(3) . . . . ?
C5 C4 C10 C19 1.1(3) . . . . ?
C19 C10 C11 C12 -1.9(4) . . . . ?
C4 C10 C11 C12 -173.6(3) . . . . ?
C10 C11 C12 C13 1.3(5) . . . . ?
C10 C11 C12 C31 179.6(3) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C31 C12 C13 C14 -177.3(3) . . . . ?
C12 C13 C14 C19 -2.5(5) . . . . ?
C12 C13 C14 C15 173.9(3) . . . . ?
C19 C14 C15 C16 3.6(5) . . . . ?
C13 C14 C15 C16 -172.8(3) . . . . ?
C14 C15 C16 C17 -2.3(5) . . . . ?
C14 C15 C16 C41 177.5(3) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C41 C16 C17 C18 178.7(3) . . . . ?
C16 C17 C18 C19 3.7(4) . . . . ?
C16 C17 C18 C5 174.1(3) . . . . ?
C6 C5 C18 C17 13.2(6) . . . . ?
C4 C5 C18 C17 -169.5(3) . . . . ?
C6 C5 C18 C19 -175.5(3) . . . . ?
C4 C5 C18 C19 1.8(3) . . . . ?
C13 C14 C19 C18 175.5(3) . . . . ?
C15 C14 C19 C18 -1.2(5) . . . . ?
C13 C14 C19 C10 1.9(5) . . . . ?
C15 C14 C19 C10 -174.8(3) . . . . ?
C17 C18 C19 C14 -2.3(4) . . . . ?
C5 C18 C19 C14 -175.3(3) . . . . ?
C17 C18 C19 C10 171.9(3) . . . . ?
C5 C18 C19 C10 -1.1(3) . . . . ?
C11 C10 C19 C14 0.2(4) . . . . ?
C4 C10 C19 C14 174.3(3) . . . . ?
C11 C10 C19 C18 -174.0(3) . . . . ?
C4 C10 C19 C18 0.1(3) . . . . ?
C5 C6 C20 C21 4.4(6) . . . . ?
C7 C6 C20 C21 -170.2(3) . . . . ?
C5 C6 C20 C29 175.5(3) . . . . ?
C7 C6 C20 C29 0.9(3) . . . . ?
C29 C20 C21 C22 2.7(5) . . . . ?
C6 C20 C21 C22 173.1(3) . . . . ?
C20 C21 C22 C23 -1.9(5) . . . . ?
C20 C21 C22 C51 178.6(3) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C51 C22 C23 C24 178.4(4) . . . . ?
C22 C23 C24 C29 3.0(5) . . . . ?
C22 C23 C24 C25 -173.5(4) . . . . ?
C29 C24 C25 C26 -1.9(5) . . . . ?
C23 C24 C25 C26 174.6(4) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C24 C25 C26 C61 -177.7(3) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C61 C26 C27 C28 178.7(3) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C26 C27 C28 C7 -171.0(3) . . . . ?
C8 C7 C28 C27 2.2(6) . . . . ?
C6 C7 C28 C27 173.0(4) . . . . ?
C8 C7 C28 C29 -169.5(3) . . . . ?
C6 C7 C28 C29 1.3(3) . . . . ?
C25 C24 C29 C20 174.6(3) . . . . ?
C23 C24 C29 C20 -2.2(5) . . . . ?
C25 C24 C29 C28 1.7(5) . . . . ?
C23 C24 C29 C28 -175.1(3) . . . . ?
C21 C20 C29 C24 -0.6(5) . . . . ?
C6 C20 C29 C24 -173.7(3) . . . . ?
C21 C20 C29 C28 173.0(3) . . . . ?
C6 C20 C29 C28 -0.1(3) . . . . ?
C27 C28 C29 C24 -0.8(5) . . . . ?
C7 C28 C29 C24 172.9(3) . . . . ?
C27 C28 C29 C20 -174.5(3) . . . . ?
C7 C28 C29 C20 -0.8(3) . . . . ?
C13 C12 C31 C34' -46.4(32) . . . . ?
C11 C12 C31 C34' 135.3(32) . . . . ?
C13 C12 C31 C34 -8.3(7) . . . . ?
C11 C12 C31 C34 173.4(5) . . . . ?
C13 C12 C31 C32 115.9(6) . . . . ?
C11 C12 C31 C32 -62.4(6) . . . . ?
C13 C12 C31 C33' 170.5(13) . . . . ?
C11 C12 C31 C33' -7.8(13) . . . . ?
C13 C12 C31 C33 -126.7(5) . . . . ?
C11 C12 C31 C33 55.0(6) . . . . ?
C13 C12 C31 C32' 66.9(26) . . . . ?
C11 C12 C31 C32' -111.4(25) . . . . ?
C15 C16 C41 C42 0.6(4) . . . . ?
C17 C16 C41 C42 -179.6(3) . . . . ?
C15 C16 C41 C44 -118.7(4) . . . . ?
C17 C16 C41 C44 61.2(4) . . . . ?
C15 C16 C41 C43 120.9(3) . . . . ?
C17 C16 C41 C43 -59.3(4) . . . . ?
C23 C22 C51 C52 -126.5(4) . . . . ?
C21 C22 C51 C52 53.0(5) . . . . ?
C23 C22 C51 C54 -4.9(6) . . . . ?
C21 C22 C51 C54 174.5(4) . . . . ?
C23 C22 C51 C53 113.0(4) . . . . ?
C21 C22 C51 C53 -67.5(5) . . . . ?
C25 C26 C61 C63 -117.2(4) . . . . ?
C27 C26 C61 C63 64.0(4) . . . . ?
C25 C26 C61 C64 122.6(4) . . . . ?
C27 C26 C61 C64 -56.2(5) . . . . ?
C25 C26 C61 C62 2.8(6) . . . . ?
C27 C26 C61 C62 -176.1(4) . . . . ?
C3S O2S C1S O1S -1.1(13) . . . . ?
C3S O2S C1S C2S 180.0(7) . . . . ?
C1S O2S C3S C4S 171.5(8) . . . . ?
