#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/31/7103190.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_7103190
loop_
_publ_author_name
'Ota, Kazusa'
'Chatani, Naoto'
_publ_section_title
;
 Rh(II)-catalyzed skeletal reorganization of enynes involving selective
 cleavage of C-C triple bonds.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2906
_journal_page_last               2907
_journal_paper_doi               10.1039/b805100c
_journal_year                    2008
_chemical_formula_sum            'C23 H26 O2'
_chemical_formula_weight         334.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.821(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   11.0122(8)
_cell_length_b                   42.512(3)
_cell_length_c                   16.7649(12)
_cell_measurement_reflns_used    14755
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      71.59
_cell_measurement_theta_min      3.40
_cell_volume                     7682.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.2586
_diffrn_reflns_av_sigmaI/netI    0.2980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            120789
_diffrn_reflns_theta_full        71.59
_diffrn_reflns_theta_max         71.59
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9565
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         14755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.4235
_refine_ls_R_factor_gt           0.1249
_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)+(0.1605P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2547
_refine_ls_wR_factor_ref         0.4242
_reflns_number_gt                2323
_reflns_number_total             14755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805100c.txt
_cod_data_source_block           Naph
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7103190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.5959(9) -0.1806(3) 0.3183(10) 0.117(3) Uani 1 1 d . . .
C2 C 0.6012(9) -0.1848(3) 0.4001(10) 0.121(4) Uani 1 1 d . . .
H1 H 0.5893 -0.1675 0.4314 0.145 Uiso 1 1 calc R . .
C3 C 0.6240(9) -0.2144(4) 0.4387(7) 0.126(4) Uani 1 1 d . . .
H2 H 0.6301 -0.2160 0.4947 0.151 Uiso 1 1 calc R . .
C4 C 0.6372(10) -0.2406(3) 0.3940(12) 0.141(5) Uani 1 1 d . . .
H3 H 0.6494 -0.2602 0.4189 0.169 Uiso 1 1 calc R . .
C5 C 0.6319(9) -0.2375(3) 0.3075(10) 0.119(4) Uani 1 1 d . . .
C6 C 0.6117(9) -0.2082(3) 0.2765(9) 0.104(3) Uani 1 1 d . . .
C7 C 0.6095(8) -0.2050(3) 0.1910(11) 0.124(4) Uani 1 1 d . . .
H4 H 0.6000 -0.1852 0.1673 0.149 Uiso 1 1 calc R . .
C8 C 0.6210(10) -0.2306(5) 0.1439(9) 0.138(4) Uani 1 1 d . . .
H5 H 0.6179 -0.2282 0.0884 0.165 Uiso 1 1 calc R . .
C9 C 0.6370(11) -0.2599(4) 0.1785(11) 0.148(5) Uani 1 1 d . . .
H6 H 0.6445 -0.2772 0.1459 0.178 Uiso 1 1 calc R . .
C10 C 0.6422(9) -0.2642(3) 0.2596(11) 0.131(4) Uani 1 1 d . . .
H7 H 0.6522 -0.2842 0.2827 0.157 Uiso 1 1 calc R . .
C11 C 0.5542(9) -0.1503(3) 0.2792(7) 0.127(4) Uani 1 1 d . . .
H8 H 0.4836 -0.1507 0.2378 0.153 Uiso 1 1 calc R . .
C12 C 0.6082(11) -0.1226(3) 0.2976(7) 0.123(4) Uani 1 1 d . . .
H9 H 0.5621 -0.1053 0.2747 0.148 Uiso 1 1 calc R . .
C13 C 0.7289(11) -0.1151(3) 0.3485(7) 0.105(3) Uani 1 1 d . . .
C14 C 0.7565(10) -0.0865(3) 0.3741(7) 0.111(3) Uani 1 1 d . . .
C15 C 0.8918(11) -0.0850(2) 0.4168(7) 0.127(4) Uani 1 1 d . . .
H10 H 0.8995 -0.0837 0.4754 0.152 Uiso 1 1 calc R . .
H11 H 0.9321 -0.0669 0.3986 0.152 Uiso 1 1 calc R . .
C16 C 0.9490(9) -0.1154(2) 0.3936(7) 0.105(3) Uani 1 1 d . . .
C17 C 0.8380(9) -0.1373(2) 0.3672(6) 0.109(3) Uani 1 1 d . . .
H12 H 0.8458 -0.1493 0.3194 0.131 Uiso 1 1 calc R . .
H13 H 0.8299 -0.1517 0.4107 0.131 Uiso 1 1 calc R . .
C18 C 0.6823(10) -0.0573(2) 0.3703(7) 0.159(4) Uani 1 1 d . . .
H14 H 0.5976 -0.0617 0.3452 0.238 Uiso 1 1 calc R . .
H15 H 0.7151 -0.0418 0.3388 0.238 Uiso 1 1 calc R . .
H16 H 0.6862 -0.0495 0.4245 0.238 Uiso 1 1 calc R . .
C19 C 1.0533(10) -0.1293(2) 0.4559(6) 0.121(3) Uani 1 1 d . . .
H17 H 1.0255 -0.1329 0.5064 0.145 Uiso 1 1 calc R . .
H18 H 1.0779 -0.1493 0.4365 0.145 Uiso 1 1 calc R . .
O1 O 1.1570(7) -0.10837(16) 0.4704(5) 0.123(2) Uani 1 1 d . . .
C20 C 1.2078(12) -0.1021(3) 0.3993(9) 0.124(4) Uani 1 1 d . . .
O2 O 1.1113(7) -0.08975(16) 0.3381(4) 0.125(2) Uani 1 1 d . . .
C21 C 1.0074(10) -0.1099(2) 0.3193(7) 0.121(3) Uani 1 1 d . . .
H19 H 1.0327 -0.1299 0.3002 0.145 Uiso 1 1 calc R . .
H20 H 0.9461 -0.1006 0.2758 0.145 Uiso 1 1 calc R . .
C22 C 1.2928(10) -0.0746(3) 0.4268(6) 0.156(4) Uani 1 1 d . . .
H21 H 1.3213 -0.0661 0.3809 0.234 Uiso 1 1 calc R . .
H22 H 1.3626 -0.0816 0.4670 0.234 Uiso 1 1 calc R . .
H23 H 1.2486 -0.0588 0.4500 0.234 Uiso 1 1 calc R . .
C23 C 1.2714(9) -0.1307(3) 0.3743(7) 0.150(4) Uani 1 1 d . . .
H24 H 1.2105 -0.1463 0.3527 0.225 Uiso 1 1 calc R . .
H25 H 1.3275 -0.1391 0.4209 0.225 Uiso 1 1 calc R . .
H26 H 1.3169 -0.1249 0.3334 0.225 Uiso 1 1 calc R . .
C24 C 1.0954(10) -0.0646(3) 0.7143(10) 0.115(4) Uani 1 1 d . . .
C25 C 1.0901(10) -0.0607(3) 0.6341(11) 0.125(4) Uani 1 1 d . . .
H27 H 1.1123 -0.0773 0.6040 0.150 Uiso 1 1 calc R . .
C26 C 1.0515(11) -0.0319(4) 0.5942(8) 0.136(4) Uani 1 1 d . . .
H28 H 1.0456 -0.0302 0.5382 0.163 Uiso 1 1 calc R . .
C27 C 1.0233(10) -0.0071(3) 0.6367(11) 0.132(4) Uani 1 1 d . . .
H29 H 1.0005 0.0119 0.6106 0.158 Uiso 1 1 calc R . .
C28 C 1.0287(9) -0.0102(3) 0.7226(10) 0.111(4) Uani 1 1 d . . .
C29 C 1.0654(9) -0.0386(3) 0.7587(9) 0.102(3) Uani 1 1 d . . .
C30 C 1.0718(9) -0.0436(3) 0.8433(10) 0.119(4) Uani 1 1 d . . .
H30 H 1.0928 -0.0632 0.8667 0.143 Uiso 1 1 calc R . .
C31 C 1.0464(9) -0.0190(4) 0.8895(7) 0.118(3) Uani 1 1 d . . .
H31 H 1.0550 -0.0214 0.9455 0.142 Uiso 1 1 calc R . .
C32 C 1.0076(10) 0.0099(3) 0.8531(11) 0.132(4) Uani 1 1 d . . .
H32 H 0.9859 0.0262 0.8847 0.159 Uiso 1 1 calc R . .
C33 C 1.0012(10) 0.0145(3) 0.7732(11) 0.128(4) Uani 1 1 d . . .
H33 H 0.9785 0.0342 0.7506 0.153 Uiso 1 1 calc R . .
C34 C 1.1473(9) -0.0951(3) 0.7517(6) 0.120(3) Uani 1 1 d . . .
H34 H 1.2214 -0.0943 0.7901 0.144 Uiso 1 1 calc R . .
C35 C 1.0954(11) -0.1232(3) 0.7341(7) 0.121(3) Uani 1 1 d . . .
H35 H 1.1439 -0.1402 0.7561 0.145 Uiso 1 1 calc R . .
C36 C 0.9747(11) -0.1313(3) 0.6857(6) 0.105(3) Uani 1 1 d . . .
C37 C 0.9443(10) -0.1600(3) 0.6601(6) 0.106(3) Uani 1 1 d . . .
C38 C 0.8123(11) -0.1621(2) 0.6176(6) 0.124(3) Uani 1 1 d . . .
H36 H 0.7717 -0.1799 0.6370 0.149 Uiso 1 1 calc R . .
H37 H 0.8052 -0.1640 0.5591 0.149 Uiso 1 1 calc R . .
C39 C 0.7563(10) -0.1310(3) 0.6391(7) 0.107(3) Uani 1 1 d . . .
C40 C 0.8665(9) -0.1088(2) 0.6640(6) 0.116(3) Uani 1 1 d . . .
H38 H 0.8758 -0.0951 0.6193 0.139 Uiso 1 1 calc R . .
H39 H 0.8579 -0.0960 0.7104 0.139 Uiso 1 1 calc R . .
C41 C 1.0223(10) -0.1896(2) 0.6668(7) 0.146(4) Uani 1 1 d . . .
H40 H 1.0266 -0.1968 0.6132 0.219 Uiso 1 1 calc R . .
H41 H 0.9854 -0.2056 0.6946 0.219 Uiso 1 1 calc R . .
H42 H 1.1045 -0.1851 0.6968 0.219 Uiso 1 1 calc R . .
C42 C 0.6571(10) -0.1167(2) 0.5745(6) 0.119(3) Uani 1 1 d . . .
H43 H 0.6361 -0.0960 0.5920 0.142 Uiso 1 1 calc R . .
H44 H 0.6880 -0.1143 0.5247 0.142 Uiso 1 1 calc R . .
O3 O 0.5475(7) -0.13625(15) 0.5589(4) 0.118(2) Uani 1 1 d . . .
C43 C 0.4900(12) -0.1415(3) 0.6273(8) 0.125(4) Uani 1 1 d . . .
O4 O 0.5842(7) -0.15445(15) 0.6904(4) 0.122(2) Uani 1 1 d . . .
C44 C 0.6946(10) -0.1358(2) 0.7122(7) 0.119(3) Uani 1 1 d . . .
H45 H 0.7524 -0.1461 0.7557 0.142 Uiso 1 1 calc R . .
H46 H 0.6737 -0.1154 0.7320 0.142 Uiso 1 1 calc R . .
C45 C 0.4358(10) -0.1118(3) 0.6538(7) 0.149(4) Uani 1 1 d . . .
H47 H 0.4994 -0.0960 0.6660 0.224 Uiso 1 1 calc R . .
H48 H 0.4029 -0.1159 0.7015 0.224 Uiso 1 1 calc R . .
H49 H 0.3706 -0.1044 0.6107 0.224 Uiso 1 1 calc R . .
C46 C 0.3984(9) -0.1678(3) 0.6039(7) 0.152(4) Uani 1 1 d . . .
H50 H 0.3306 -0.1606 0.5624 0.228 Uiso 1 1 calc R . .
H51 H 0.3675 -0.1743 0.6509 0.228 Uiso 1 1 calc R . .
H52 H 0.4385 -0.1852 0.5836 0.228 Uiso 1 1 calc R . .
C47 C 0.6023(15) -0.0281(2) 0.8496(9) 0.110(4) Uani 1 1 d . . .
C48 C 0.4978(16) -0.0247(2) 0.8791(8) 0.127(4) Uani 1 1 d . . .
H53 H 0.5005 -0.0253 0.9348 0.152 Uiso 1 1 calc R . .
C49 C 0.3852(11) -0.0203(2) 0.8237(12) 0.138(4) Uani 1 1 d . . .
H54 H 0.3125 -0.0177 0.8431 0.165 Uiso 1 1 calc R . .
C50 C 0.3806(14) -0.0198(2) 0.7433(11) 0.136(5) Uani 1 1 d . . .
H55 H 0.3043 -0.0172 0.7080 0.163 Uiso 1 1 calc R . .
C51 C 0.4873(17) -0.0231(2) 0.7112(12) 0.124(4) Uani 1 1 d . . .
C52 C 0.6040(14) -0.02690(19) 0.7654(11) 0.111(4) Uani 1 1 d . . .
C53 C 0.7060(13) -0.0302(2) 0.7283(12) 0.131(4) Uani 1 1 d . . .
H56 H 0.7843 -0.0336 0.7605 0.157 Uiso 1 1 calc R . .
C54 C 0.6926(14) -0.0287(2) 0.6454(13) 0.139(4) Uani 1 1 d . . .
H57 H 0.7630 -0.0302 0.6231 0.167 Uiso 1 1 calc R . .
C55 C 0.5762(19) -0.0248(3) 0.5925(8) 0.140(4) Uani 1 1 d . . .
H58 H 0.5689 -0.0243 0.5362 0.168 Uiso 1 1 calc R . .
C56 C 0.4762(15) -0.0219(2) 0.6264(12) 0.140(4) Uani 1 1 d . . .
H59 H 0.3984 -0.0190 0.5931 0.168 Uiso 1 1 calc R . .
C57 C 0.7258(10) -0.0309(2) 0.9063(8) 0.123(4) Uani 1 1 d . . .
H60 H 0.7871 -0.0168 0.8991 0.148 Uiso 1 1 calc R . .
C58 C 0.7554(9) -0.0516(3) 0.9656(8) 0.123(4) Uani 1 1 d . . .
H61 H 0.8296 -0.0479 1.0023 0.148 Uiso 1 1 calc R . .
C59 C 0.6861(10) -0.0795(3) 0.9808(9) 0.115(3) Uani 1 1 d . . .
C60 C 0.6725(10) -0.0919(3) 1.0490(9) 0.114(3) Uani 1 1 d . . .
C61 C 0.6053(9) -0.1225(2) 1.0411(7) 0.119(3) Uani 1 1 d . . .
H62 H 0.5314 -0.1211 1.0639 0.143 Uiso 1 1 calc R . .
H63 H 0.6581 -0.1391 1.0687 0.143 Uiso 1 1 calc R . .
C62 C 0.5716(12) -0.1285(2) 0.9494(7) 0.113(3) Uani 1 1 d . . .
C63 C 0.6341(10) -0.1014(2) 0.9121(7) 0.138(4) Uani 1 1 d . . .
H64 H 0.6998 -0.1094 0.8870 0.165 Uiso 1 1 calc R . .
H65 H 0.5739 -0.0906 0.8709 0.165 Uiso 1 1 calc R . .
C64 C 0.7162(9) -0.0769(3) 1.1313(7) 0.154(4) Uani 1 1 d . . .
H66 H 0.7737 -0.0604 1.1271 0.230 Uiso 1 1 calc R . .
H67 H 0.7564 -0.0925 1.1692 0.230 Uiso 1 1 calc R . .
H68 H 0.6463 -0.0685 1.1502 0.230 Uiso 1 1 calc R . .
C65 C 0.4320(13) -0.1282(3) 0.9173(6) 0.130(4) Uani 1 1 d . . .
H69 H 0.3972 -0.1090 0.9345 0.156 Uiso 1 1 calc R . .
H70 H 0.4147 -0.1286 0.8582 0.156 Uiso 1 1 calc R . .
O5 O 0.3760(6) -0.1545(2) 0.9467(4) 0.123(2) Uani 1 1 d . . .
C66 C 0.4223(12) -0.1833(3) 0.9268(8) 0.116(3) Uani 1 1 d . . .
O6 O 0.5537(7) -0.18489(14) 0.9554(4) 0.115(2) Uani 1 1 d . . .
C67 C 0.6166(9) -0.1592(2) 0.9259(6) 0.123(3) Uani 1 1 d . . .
H71 H 0.6036 -0.1604 0.8670 0.148 Uiso 1 1 calc R . .
H72 H 0.7050 -0.1609 0.9478 0.148 Uiso 1 1 calc R . .
C68 C 0.3854(9) -0.1908(2) 0.8368(7) 0.137(4) Uani 1 1 d . . .
H73 H 0.2969 -0.1892 0.8195 0.205 Uiso 1 1 calc R . .
H74 H 0.4110 -0.2118 0.8273 0.205 Uiso 1 1 calc R . .
H75 H 0.4248 -0.1762 0.8064 0.205 Uiso 1 1 calc R . .
C69 C 0.3695(9) -0.2073(3) 0.9780(7) 0.144(4) Uani 1 1 d . . .
H76 H 0.3850 -0.2005 1.0337 0.216 Uiso 1 1 calc R . .
H77 H 0.4085 -0.2273 0.9746 0.216 Uiso 1 1 calc R . .
H78 H 0.2817 -0.2093 0.9579 0.216 Uiso 1 1 calc R . .
C70 C 0.9339(15) 0.2220(2) 0.8209(10) 0.118(4) Uani 1 1 d . . .
C71 C 0.8257(16) 0.2230(2) 0.8454(8) 0.139(4) Uani 1 1 d . . .
H79 H 0.8245 0.2241 0.9007 0.167 Uiso 1 1 calc R . .
C72 C 0.7145(12) 0.2225(3) 0.7878(13) 0.155(5) Uani 1 1 d . . .
H80 H 0.6393 0.2229 0.8048 0.185 Uiso 1 1 calc R . .
C73 C 0.7153(17) 0.2215(3) 0.7065(11) 0.151(6) Uani 1 1 d . . .
H81 H 0.6400 0.2209 0.6694 0.181 Uiso 1 1 calc R . .
C74 C 0.8255(15) 0.2212(2) 0.6771(15) 0.132(5) Uani 1 1 d . . .
C75 C 0.9389(15) 0.2227(2) 0.7360(12) 0.119(4) Uani 1 1 d . . .
C76 C 1.0416(15) 0.2219(2) 0.7019(13) 0.142(5) Uani 1 1 d . . .
H82 H 1.1194 0.2214 0.7362 0.170 Uiso 1 1 calc R . .
C77 C 1.0346(15) 0.2220(3) 0.6195(15) 0.142(4) Uani 1 1 d . . .
H83 H 1.1077 0.2226 0.5999 0.170 Uiso 1 1 calc R . .
C78 C 0.919(2) 0.2211(3) 0.5625(10) 0.154(5) Uani 1 1 d . . .
H84 H 0.9165 0.2209 0.5067 0.184 Uiso 1 1 calc R . .
C79 C 0.8116(19) 0.2205(3) 0.5923(14) 0.157(5) Uani 1 1 d . . .
H85 H 0.7339 0.2197 0.5579 0.189 Uiso 1 1 calc R . .
C80 C 1.0545(10) 0.2230(3) 0.8805(8) 0.128(4) Uani 1 1 d . . .
H86 H 1.1119 0.2382 0.8732 0.153 Uiso 1 1 calc R . .
C81 C 1.0856(10) 0.2034(3) 0.9438(8) 0.135(4) Uani 1 1 d . . .
H87 H 1.1570 0.2084 0.9817 0.162 Uiso 1 1 calc R . .
C82 C 1.0196(10) 0.1749(3) 0.9601(10) 0.119(4) Uani 1 1 d . . .
C83 C 0.9933(11) 0.1654(3) 1.0278(9) 0.125(4) Uani 1 1 d . . .
C84 C 0.9339(9) 0.1341(3) 1.0220(7) 0.126(3) Uani 1 1 d . . .
H88 H 0.8581 0.1346 1.0429 0.151 Uiso 1 1 calc R . .
H89 H 0.9894 0.1185 1.0524 0.151 Uiso 1 1 calc R . .
C85 C 0.9064(10) 0.1265(2) 0.9311(8) 0.109(3) Uani 1 1 d . . .
C86 C 0.9794(10) 0.1511(2) 0.8929(6) 0.125(3) Uani 1 1 d . . .
H90 H 1.0507 0.1417 0.8767 0.150 Uiso 1 1 calc R . .
H91 H 0.9273 0.1608 0.8457 0.150 Uiso 1 1 calc R . .
C87 C 1.0218(9) 0.1833(3) 1.1069(7) 0.149(4) Uani 1 1 d . . .
H92 H 1.0532 0.2038 1.0976 0.223 Uiso 1 1 calc R . .
H93 H 1.0830 0.1721 1.1455 0.223 Uiso 1 1 calc R . .
H94 H 0.9475 0.1855 1.1280 0.223 Uiso 1 1 calc R . .
C88 C 0.7690(10) 0.1299(2) 0.8946(6) 0.114(3) Uani 1 1 d . . .
H95 H 0.7403 0.1502 0.9094 0.136 Uiso 1 1 calc R . .
H96 H 0.7562 0.1290 0.8356 0.136 Uiso 1 1 calc R . .
O7 O 0.6987(6) 0.10565(17) 0.9227(4) 0.117(2) Uani 1 1 d . . .
C89 C 0.7349(11) 0.0742(3) 0.9093(7) 0.111(3) Uani 1 1 d . . .
O8 O 0.8650(7) 0.07116(14) 0.9422(4) 0.1106(19) Uani 1 1 d . . .
C90 C 0.9420(9) 0.0941(2) 0.9122(6) 0.123(3) Uani 1 1 d . . .
H97 H 0.9328 0.0917 0.8537 0.148 Uiso 1 1 calc R . .
H98 H 1.0283 0.0904 0.9372 0.148 Uiso 1 1 calc R . .
C91 C 0.7030(9) 0.0654(2) 0.8204(6) 0.130(3) Uani 1 1 d . . .
H99 H 0.6156 0.0681 0.8002 0.195 Uiso 1 1 calc R . .
H100 H 0.7250 0.0438 0.8141 0.195 Uiso 1 1 calc R . .
H101 H 0.7482 0.0786 0.7903 0.195 Uiso 1 1 calc R . .
C92 C 0.6703(9) 0.0538(2) 0.9607(6) 0.131(4) Uani 1 1 d . . .
H102 H 0.6931 0.0603 1.0166 0.196 Uiso 1 1 calc R . .
H103 H 0.6944 0.0322 0.9560 0.196 Uiso 1 1 calc R . .
H104 H 0.5822 0.0557 0.9423 0.196 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
_geom_angle_publ_flag
C2 C1 C6 114.1(13) . . ?
C2 C1 C11 120.2(13) . . ?
C6 C1 C11 124.8(14) . . ?
C1 C2 C3 122.8(12) . . ?
C1 C2 H1 118.6 . . ?
C3 C2 H1 118.6 . . ?
C4 C3 C2 120.2(12) . . ?
C4 C3 H2 119.9 . . ?
C2 C3 H2 119.9 . . ?
C3 C4 C5 119.2(13) . . ?
C3 C4 H3 120.4 . . ?
C5 C4 H3 120.4 . . ?
C6 C5 C10 123.3(15) . . ?
C6 C5 C4 116.2(14) . . ?
C10 C5 C4 120.4(14) . . ?
C5 C6 C1 127.5(14) . . ?
C5 C6 C7 116.2(14) . . ?
C1 C6 C7 116.3(14) . . ?
C8 C7 C6 121.1(13) . . ?
C8 C7 H4 119.4 . . ?
C6 C7 H4 119.4 . . ?
C7 C8 C9 119.9(15) . . ?
C7 C8 H5 120.0 . . ?
C9 C8 H5 120.0 . . ?
C10 C9 C8 121.5(15) . . ?
C10 C9 H6 119.3 . . ?
C8 C9 H6 119.3 . . ?
C9 C10 C5 117.8(13) . . ?
C9 C10 H7 121.1 . . ?
C5 C10 H7 121.1 . . ?
C12 C11 C1 126.0(10) . . ?
C12 C11 H8 117.0 . . ?
C1 C11 H8 117.0 . . ?
C11 C12 C13 129.9(10) . . ?
C11 C12 H9 115.1 . . ?
C13 C12 H9 115.1 . . ?
C14 C13 C12 121.3(11) . . ?
C14 C13 C17 113.0(10) . . ?
C12 C13 C17 125.2(10) . . ?
C13 C14 C18 132.7(11) . . ?
C13 C14 C15 109.6(10) . . ?
C18 C14 C15 117.7(11) . . ?
C14 C15 C16 105.1(8) . . ?
C14 C15 H10 110.7 . . ?
C16 C15 H10 110.7 . . ?
C14 C15 H11 110.7 . . ?
C16 C15 H11 110.7 . . ?
H10 C15 H11 108.8 . . ?
C19 C16 C15 116.8(10) . . ?
C19 C16 C17 114.5(9) . . ?
C15 C16 C17 104.0(8) . . ?
C19 C16 C21 103.7(8) . . ?
C15 C16 C21 110.0(9) . . ?
C17 C16 C21 107.7(9) . . ?
C13 C17 C16 103.7(8) . . ?
C13 C17 H12 111.0 . . ?
C16 C17 H12 111.0 . . ?
C13 C17 H13 111.0 . . ?
C16 C17 H13 111.0 . . ?
H12 C17 H13 109.0 . . ?
C14 C18 H14 109.5 . . ?
C14 C18 H15 109.5 . . ?
H14 C18 H15 109.5 . . ?
C14 C18 H16 109.5 . . ?
H14 C18 H16 109.5 . . ?
H15 C18 H16 109.5 . . ?
O1 C19 C16 110.2(8) . . ?
O1 C19 H17 109.6 . . ?
C16 C19 H17 109.6 . . ?
O1 C19 H18 109.6 . . ?
C16 C19 H18 109.6 . . ?
H17 C19 H18 108.1 . . ?
C19 O1 C20 114.0(8) . . ?
O2 C20 O1 107.9(9) . . ?
O2 C20 C22 105.2(10) . . ?
O1 C20 C22 102.2(10) . . ?
O2 C20 C23 114.9(10) . . ?
O1 C20 C23 111.2(10) . . ?
C22 C20 C23 114.5(11) . . ?
C21 O2 C20 113.0(8) . . ?
O2 C21 C16 111.6(8) . . ?
O2 C21 H19 109.3 . . ?
C16 C21 H19 109.3 . . ?
O2 C21 H20 109.3 . . ?
C16 C21 H20 109.3 . . ?
H19 C21 H20 108.0 . . ?
C20 C22 H21 109.5 . . ?
C20 C22 H22 109.5 . . ?
H21 C22 H22 109.5 . . ?
C20 C22 H23 109.5 . . ?
H21 C22 H23 109.5 . . ?
H22 C22 H23 109.5 . . ?
C20 C23 H24 109.5 . . ?
C20 C23 H25 109.5 . . ?
H24 C23 H25 109.5 . . ?
C20 C23 H26 109.5 . . ?
H24 C23 H26 109.5 . . ?
H25 C23 H26 109.5 . . ?
C25 C24 C29 117.7(13) . . ?
C25 C24 C34 117.3(14) . . ?
C29 C24 C34 124.6(13) . . ?
C24 C25 C26 121.7(13) . . ?
C24 C25 H27 119.1 . . ?
C26 C25 H27 119.1 . . ?
C27 C26 C25 120.4(13) . . ?
C27 C26 H28 119.8 . . ?
C25 C26 H28 119.8 . . ?
C26 C27 C28 119.7(12) . . ?
C26 C27 H29 120.2 . . ?
C28 C27 H29 120.2 . . ?
C29 C28 C33 117.8(14) . . ?
C29 C28 C27 117.9(13) . . ?
C33 C28 C27 124.3(15) . . ?
C28 C29 C24 122.5(14) . . ?
C28 C29 C30 121.4(13) . . ?
C24 C29 C30 116.1(13) . . ?
C31 C30 C29 118.5(12) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 120.4(12) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.8(13) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C28 121.1(13) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C35 C34 C24 124.9(10) . . ?
C35 C34 H34 117.6 . . ?
C24 C34 H34 117.6 . . ?
C34 C35 C36 130.0(10) . . ?
C34 C35 H35 115.0 . . ?
C36 C35 H35 115.0 . . ?
C37 C36 C35 123.2(11) . . ?
C37 C36 C40 112.0(10) . . ?
C35 C36 C40 124.7(10) . . ?
C36 C37 C38 111.7(10) . . ?
C36 C37 C41 130.1(11) . . ?
C38 C37 C41 118.2(10) . . ?
C37 C38 C39 103.8(8) . . ?
C37 C38 H36 111.0 . . ?
C39 C38 H36 111.0 . . ?
C37 C38 H37 111.0 . . ?
C39 C38 H37 111.0 . . ?
H36 C38 H37 109.0 . . ?
C42 C39 C40 111.6(9) . . ?
C42 C39 C38 116.6(9) . . ?
C40 C39 C38 105.2(9) . . ?
C42 C39 C44 104.7(9) . . ?
C40 C39 C44 108.7(9) . . ?
C38 C39 C44 109.9(9) . . ?
C36 C40 C39 102.5(8) . . ?
C36 C40 H38 111.3 . . ?
C39 C40 H38 111.3 . . ?
C36 C40 H39 111.3 . . ?
C39 C40 H39 111.3 . . ?
H38 C40 H39 109.2 . . ?
C37 C41 H40 109.5 . . ?
C37 C41 H41 109.5 . . ?
H40 C41 H41 109.5 . . ?
C37 C41 H42 109.5 . . ?
H40 C41 H42 109.5 . . ?
H41 C41 H42 109.5 . . ?
O3 C42 C39 110.9(8) . . ?
O3 C42 H43 109.5 . . ?
C39 C42 H43 109.5 . . ?
O3 C42 H44 109.5 . . ?
C39 C42 H44 109.5 . . ?
H43 C42 H44 108.0 . . ?
C43 O3 C42 115.7(8) . . ?
O3 C43 O4 106.2(9) . . ?
O3 C43 C46 106.8(10) . . ?
O4 C43 C46 104.6(10) . . ?
O3 C43 C45 111.9(10) . . ?
O4 C43 C45 112.1(10) . . ?
C46 C43 C45 114.6(10) . . ?
C44 O4 C43 115.0(8) . . ?
O4 C44 C39 111.2(8) . . ?
O4 C44 H45 109.4 . . ?
C39 C44 H45 109.4 . . ?
O4 C44 H46 109.4 . . ?
C39 C44 H46 109.4 . . ?
H45 C44 H46 108.0 . . ?
C43 C45 H47 109.5 . . ?
C43 C45 H48 109.5 . . ?
H47 C45 H48 109.5 . . ?
C43 C45 H49 109.5 . . ?
H47 C45 H49 109.5 . . ?
H48 C45 H49 109.5 . . ?
C43 C46 H50 109.5 . . ?
C43 C46 H51 109.5 . . ?
H50 C46 H51 109.5 . . ?
C43 C46 H52 109.5 . . ?
H50 C46 H52 109.5 . . ?
H51 C46 H52 109.5 . . ?
C48 C47 C52 123.2(13) . . ?
C48 C47 C57 120.5(14) . . ?
C52 C47 C57 116.2(14) . . ?
C47 C48 C49 118.5(13) . . ?
C47 C48 H53 120.8 . . ?
C49 C48 H53 120.8 . . ?
C50 C49 C48 121.0(13) . . ?
C50 C49 H54 119.5 . . ?
C48 C49 H54 119.5 . . ?
C49 C50 C51 121.7(14) . . ?
C49 C50 H55 119.2 . . ?
C51 C50 H55 119.2 . . ?
C50 C51 C56 118.8(19) . . ?
C50 C51 C52 119.1(17) . . ?
C56 C51 C52 122.1(15) . . ?
C53 C52 C51 115.5(15) . . ?
C53 C52 C47 128.0(16) . . ?
C51 C52 C47 116.5(15) . . ?
C54 C53 C52 121.1(15) . . ?
C54 C53 H56 119.4 . . ?
C52 C53 H56 119.4 . . ?
C53 C54 C55 122.7(15) . . ?
C53 C54 H57 118.7 . . ?
C55 C54 H57 118.7 . . ?
C56 C55 C54 117.5(14) . . ?
C56 C55 H58 121.3 . . ?
C54 C55 H58 121.3 . . ?
C55 C56 C51 121.1(15) . . ?
C55 C56 H59 119.4 . . ?
C51 C56 H59 119.4 . . ?
C58 C57 C47 125.9(10) . . ?
C58 C57 H60 117.0 . . ?
C47 C57 H60 117.0 . . ?
C57 C58 C59 128.0(11) . . ?
C57 C58 H61 116.0 . . ?
C59 C58 H61 116.0 . . ?
C60 C59 C58 130.1(12) . . ?
C60 C59 C63 109.2(11) . . ?
C58 C59 C63 120.0(12) . . ?
C59 C60 C61 115.0(11) . . ?
C59 C60 C64 124.4(12) . . ?
C61 C60 C64 120.6(12) . . ?
C60 C61 C62 104.5(9) . . ?
C60 C61 H62 110.9 . . ?
C62 C61 H62 110.9 . . ?
C60 C61 H63 110.9 . . ?
C62 C61 H63 110.9 . . ?
H62 C61 H63 108.9 . . ?
C67 C62 C65 106.5(9) . . ?
C67 C62 C61 113.1(9) . . ?
C65 C62 C61 112.0(10) . . ?
C67 C62 C63 110.5(10) . . ?
C65 C62 C63 110.7(10) . . ?
C61 C62 C63 104.3(8) . . ?
C59 C63 C62 106.5(10) . . ?
C59 C63 H64 110.4 . . ?
C62 C63 H64 110.4 . . ?
C59 C63 H65 110.4 . . ?
C62 C63 H65 110.4 . . ?
H64 C63 H65 108.6 . . ?
C60 C64 H66 109.5 . . ?
C60 C64 H67 109.5 . . ?
H66 C64 H67 109.5 . . ?
C60 C64 H68 109.5 . . ?
H66 C64 H68 109.5 . . ?
H67 C64 H68 109.5 . . ?
O5 C65 C62 110.6(8) . . ?
O5 C65 H69 109.5 . . ?
C62 C65 H69 109.5 . . ?
O5 C65 H70 109.5 . . ?
C62 C65 H70 109.5 . . ?
H69 C65 H70 108.1 . . ?
C66 O5 C65 113.8(9) . . ?
O5 C66 O6 110.9(9) . . ?
O5 C66 C68 112.8(9) . . ?
O6 C66 C68 111.8(10) . . ?
O5 C66 C69 104.7(11) . . ?
O6 C66 C69 104.8(9) . . ?
C68 C66 C69 111.3(9) . . ?
C66 O6 C67 112.0(7) . . ?
O6 C67 C62 111.6(9) . . ?
O6 C67 H71 109.3 . . ?
C62 C67 H71 109.3 . . ?
O6 C67 H72 109.3 . . ?
C62 C67 H72 109.3 . . ?
H71 C67 H72 108.0 . . ?
C66 C68 H73 109.5 . . ?
C66 C68 H74 109.5 . . ?
H73 C68 H74 109.5 . . ?
C66 C68 H75 109.5 . . ?
H73 C68 H75 109.5 . . ?
H74 C68 H75 109.5 . . ?
C66 C69 H76 109.5 . . ?
C66 C69 H77 109.5 . . ?
H76 C69 H77 109.5 . . ?
C66 C69 H78 109.5 . . ?
H76 C69 H78 109.5 . . ?
H77 C69 H78 109.5 . . ?
C71 C70 C75 121.3(14) . . ?
C71 C70 C80 121.4(14) . . ?
C75 C70 C80 117.0(15) . . ?
C70 C71 C72 119.8(14) . . ?
C70 C71 H79 120.1 . . ?
C72 C71 H79 120.1 . . ?
C73 C72 C71 120.5(15) . . ?
C73 C72 H80 119.8 . . ?
C71 C72 H80 119.8 . . ?
C72 C73 C74 122.4(17) . . ?
C72 C73 H81 118.8 . . ?
C74 C73 H81 118.8 . . ?
C73 C74 C79 116(2) . . ?
C73 C74 C75 117(2) . . ?
C79 C74 C75 127.1(17) . . ?
C76 C75 C74 113.0(17) . . ?
C76 C75 C70 128.1(16) . . ?
C74 C75 C70 118.7(18) . . ?
C75 C76 C77 122.8(16) . . ?
C75 C76 H82 118.6 . . ?
C77 C76 H82 118.6 . . ?
C76 C77 C78 122.3(16) . . ?
C76 C77 H83 118.9 . . ?
C78 C77 H83 118.9 . . ?
C79 C78 C77 118.3(17) . . ?
C79 C78 H84 120.9 . . ?
C77 C78 H84 120.9 . . ?
C78 C79 C74 116.5(18) . . ?
C78 C79 H85 121.8 . . ?
C74 C79 H85 121.8 . . ?
C81 C80 C70 124.1(11) . . ?
C81 C80 H86 117.9 . . ?
C70 C80 H86 117.9 . . ?
C80 C81 C82 127.4(11) . . ?
C80 C81 H87 116.3 . . ?
C82 C81 H87 116.3 . . ?
C83 C82 C81 129.2(14) . . ?
C83 C82 C86 111.0(11) . . ?
C81 C82 C86 119.7(14) . . ?
C82 C83 C84 113.6(12) . . ?
C82 C83 C87 124.7(14) . . ?
C84 C83 C87 121.6(13) . . ?
C83 C84 C85 104.5(10) . . ?
C83 C84 H88 110.9 . . ?
C85 C84 H88 110.9 . . ?
C83 C84 H89 110.9 . . ?
C85 C84 H89 110.9 . . ?
H88 C84 H89 108.9 . . ?
C90 C85 C88 106.7(9) . . ?
C90 C85 C84 113.6(9) . . ?
C88 C85 C84 111.1(9) . . ?
C90 C85 C86 111.1(10) . . ?
C88 C85 C86 109.3(9) . . ?
C84 C85 C86 105.0(9) . . ?
C82 C86 C85 104.2(10) . . ?
C82 C86 H90 110.9 . . ?
C85 C86 H90 110.9 . . ?
C82 C86 H91 110.9 . . ?
C85 C86 H91 110.9 . . ?
H90 C86 H91 108.9 . . ?
C83 C87 H92 109.5 . . ?
C83 C87 H93 109.5 . . ?
H92 C87 H93 109.5 . . ?
C83 C87 H94 109.5 . . ?
H92 C87 H94 109.5 . . ?
H93 C87 H94 109.5 . . ?
O7 C88 C85 111.2(8) . . ?
O7 C88 H95 109.4 . . ?
C85 C88 H95 109.4 . . ?
O7 C88 H96 109.4 . . ?
C85 C88 H96 109.4 . . ?
H95 C88 H96 108.0 . . ?
C88 O7 C89 116.0(8) . . ?
O7 C89 O8 108.2(8) . . ?
O7 C89 C92 105.8(9) . . ?
O8 C89 C92 106.4(9) . . ?
O7 C89 C91 111.8(9) . . ?
O8 C89 C91 111.8(9) . . ?
C92 C89 C91 112.5(9) . . ?
C89 O8 C90 114.7(7) . . ?
O8 C90 C85 110.6(8) . . ?
O8 C90 H97 109.5 . . ?
C85 C90 H97 109.5 . . ?
O8 C90 H98 109.5 . . ?
C85 C90 H98 109.5 . . ?
H97 C90 H98 108.1 . . ?
C89 C91 H99 109.5 . . ?
C89 C91 H100 109.5 . . ?
H99 C91 H100 109.5 . . ?
C89 C91 H101 109.5 . . ?
H99 C91 H101 109.5 . . ?
H100 C91 H101 109.5 . . ?
C89 C92 H102 109.5 . . ?
C89 C92 H103 109.5 . . ?
H102 C92 H103 109.5 . . ?
C89 C92 H104 109.5 . . ?
H102 C92 H104 109.5 . . ?
H103 C92 H104 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
C1 C2 1.372(13) . ?
C1 C6 1.397(13) . ?
C1 C11 1.475(14) . ?
C2 C3 1.411(14) . ?
C2 H1 0.9300 . ?
C3 C4 1.368(14) . ?
C3 H2 0.9300 . ?
C4 C5 1.444(14) . ?
C4 H3 0.9300 . ?
C5 C6 1.348(13) . ?
C5 C10 1.410(14) . ?
C6 C7 1.434(13) . ?
C7 C8 1.366(14) . ?
C7 H4 0.9300 . ?
C8 C9 1.367(15) . ?
C8 H5 0.9300 . ?
C9 C10 1.362(14) . ?
C9 H6 0.9300 . ?
C10 H7 0.9300 . ?
C11 C12 1.328(12) . ?
C11 H8 0.9300 . ?
C12 C13 1.459(13) . ?
C12 H9 0.9300 . ?
C13 C14 1.302(11) . ?
C13 C17 1.509(11) . ?
C14 C18 1.482(12) . ?
C14 C15 1.516(12) . ?
C15 C16 1.522(11) . ?
C15 H10 0.9700 . ?
C15 H11 0.9700 . ?
C16 C19 1.506(11) . ?
C16 C17 1.526(11) . ?
C16 C21 1.532(12) . ?
C17 H12 0.9700 . ?
C17 H13 0.9700 . ?
C18 H14 0.9600 . ?
C18 H15 0.9600 . ?
C18 H16 0.9600 . ?
C19 O1 1.428(10) . ?
C19 H17 0.9700 . ?
C19 H18 0.9700 . ?
O1 C20 1.443(11) . ?
C20 O2 1.417(12) . ?
C20 C22 1.507(12) . ?
C20 C23 1.504(13) . ?
O2 C21 1.411(10) . ?
C21 H19 0.9700 . ?
C21 H20 0.9700 . ?
C22 H21 0.9600 . ?
C22 H22 0.9600 . ?
C22 H23 0.9600 . ?
C23 H24 0.9600 . ?
C23 H25 0.9600 . ?
C23 H26 0.9600 . ?
C24 C25 1.345(13) . ?
C24 C29 1.409(14) . ?
C24 C34 1.501(14) . ?
C25 C26 1.417(15) . ?
C25 H27 0.9300 . ?
C26 C27 1.345(14) . ?
C26 H28 0.9300 . ?
C27 C28 1.435(14) . ?
C27 H29 0.9300 . ?
C28 C29 1.375(13) . ?
C28 C33 1.420(14) . ?
C29 C30 1.422(13) . ?
C30 C31 1.364(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.340(14) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.330(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.450(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.313(11) . ?
C36 C40 1.514(12) . ?
C37 C38 1.485(11) . ?
C37 C41 1.514(12) . ?
C38 C39 1.531(11) . ?
C38 H36 0.9700 . ?
C38 H37 0.9700 . ?
C39 C42 1.499(11) . ?
C39 C40 1.527(11) . ?
C39 C44 1.532(12) . ?
C40 H38 0.9700 . ?
C40 H39 0.9700 . ?
C41 H40 0.9600 . ?
C41 H41 0.9600 . ?
C41 H42 0.9600 . ?
C42 O3 1.444(9) . ?
C42 H43 0.9700 . ?
C42 H44 0.9700 . ?
O3 C43 1.436(11) . ?
C43 O4 1.432(11) . ?
C43 C46 1.502(12) . ?
C43 C45 1.502(13) . ?
O4 C44 1.435(10) . ?
C44 H45 0.9700 . ?
C44 H46 0.9700 . ?
C45 H47 0.9600 . ?
C45 H48 0.9600 . ?
C45 H49 0.9600 . ?
C46 H50 0.9600 . ?
C46 H51 0.9600 . ?
C46 H52 0.9600 . ?
C47 C48 1.350(13) . ?
C47 C52 1.416(14) . ?
C47 C57 1.496(14) . ?
C48 C49 1.401(13) . ?
C48 H53 0.9300 . ?
C49 C50 1.338(14) . ?
C49 H54 0.9300 . ?
C50 C51 1.397(15) . ?
C50 H55 0.9300 . ?
C51 C56 1.402(15) . ?
C51 C52 1.422(15) . ?
C52 C53 1.398(14) . ?
C53 C54 1.369(14) . ?
C53 H56 0.9300 . ?
C54 C55 1.411(14) . ?
C54 H57 0.9300 . ?
C55 C56 1.345(14) . ?
C55 H58 0.9300 . ?
C56 H59 0.9300 . ?
C57 C58 1.315(12) . ?
C57 H60 0.9300 . ?
C58 C59 1.462(14) . ?
C58 H61 0.9300 . ?
C59 C60 1.294(13) . ?
C59 C63 1.502(13) . ?
C60 C61 1.488(12) . ?
C60 C64 1.507(13) . ?
C61 C62 1.528(12) . ?
C61 H62 0.9700 . ?
C61 H63 0.9700 . ?
C62 C67 1.477(11) . ?
C62 C65 1.522(13) . ?
C62 C63 1.538(12) . ?
C63 H64 0.9700 . ?
C63 H65 0.9700 . ?
C64 H66 0.9600 . ?
C64 H67 0.9600 . ?
C64 H68 0.9600 . ?
C65 O5 1.413(11) . ?
C65 H69 0.9700 . ?
C65 H70 0.9700 . ?
O5 C66 1.393(10) . ?
C66 O6 1.430(11) . ?
C66 C68 1.515(13) . ?
C66 C69 1.525(12) . ?
O6 C67 1.435(9) . ?
C67 H71 0.9700 . ?
C67 H72 0.9700 . ?
C68 H73 0.9600 . ?
C68 H74 0.9600 . ?
C68 H75 0.9600 . ?
C69 H76 0.9600 . ?
C69 H77 0.9600 . ?
C69 H78 0.9600 . ?
C70 C71 1.338(13) . ?
C70 C75 1.436(15) . ?
C70 C80 1.490(15) . ?
C71 C72 1.396(15) . ?
C71 H79 0.9300 . ?
C72 C73 1.364(15) . ?
C72 H80 0.9300 . ?
C73 C74 1.400(17) . ?
C73 H81 0.9300 . ?
C74 C79 1.399(17) . ?
C74 C75 1.426(18) . ?
C75 C76 1.368(15) . ?
C76 C77 1.369(15) . ?
C76 H82 0.9300 . ?
C77 C78 1.425(16) . ?
C77 H83 0.9300 . ?
C78 C79 1.376(16) . ?
C78 H84 0.9300 . ?
C79 H85 0.9300 . ?
C80 C81 1.337(12) . ?
C80 H86 0.9300 . ?
C81 C82 1.466(14) . ?
C81 H87 0.9300 . ?
C82 C83 1.294(13) . ?
C82 C86 1.511(13) . ?
C83 C84 1.477(13) . ?
C83 C87 1.506(14) . ?
C84 C85 1.526(12) . ?
C84 H88 0.9700 . ?
C84 H89 0.9700 . ?
C85 C90 1.486(11) . ?
C85 C88 1.518(11) . ?
C85 C86 1.536(12) . ?
C86 H90 0.9700 . ?
C86 H91 0.9700 . ?
C87 H92 0.9600 . ?
C87 H93 0.9600 . ?
C87 H94 0.9600 . ?
C88 O7 1.426(9) . ?
C88 H95 0.9700 . ?
C88 H96 0.9700 . ?
O7 C89 1.427(10) . ?
C89 O8 1.431(10) . ?
C89 C92 1.500(12) . ?
C89 C91 1.507(12) . ?
O8 C90 1.447(9) . ?
C90 H97 0.9700 . ?
C90 H98 0.9700 . ?
C91 H99 0.9600 . ?
C91 H100 0.9600 . ?
C91 H101 0.9600 . ?
C92 H102 0.9600 . ?
C92 H103 0.9600 . ?
C92 H104 0.9600 . ?
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
C6 C1 C2 C3 1.6(15) . . . . ?
C11 C1 C2 C3 171.2(9) . . . . ?
C1 C2 C3 C4 -2.6(16) . . . . ?
C2 C3 C4 C5 2.2(16) . . . . ?
C3 C4 C5 C6 -1.1(15) . . . . ?
C3 C4 C5 C10 -178.5(9) . . . . ?
C10 C5 C6 C1 177.5(10) . . . . ?
C4 C5 C6 C1 0.3(16) . . . . ?
C10 C5 C6 C7 -4.2(15) . . . . ?
C4 C5 C6 C7 178.6(9) . . . . ?
C2 C1 C6 C5 -0.6(16) . . . . ?
C11 C1 C6 C5 -169.6(10) . . . . ?
C2 C1 C6 C7 -178.8(9) . . . . ?
C11 C1 C6 C7 12.2(15) . . . . ?
C5 C6 C7 C8 3.2(14) . . . . ?
C1 C6 C7 C8 -178.4(9) . . . . ?
C6 C7 C8 C9 -1.1(17) . . . . ?
C7 C8 C9 C10 -0.2(19) . . . . ?
C8 C9 C10 C5 -0.7(19) . . . . ?
C6 C5 C10 C9 3.1(17) . . . . ?
C4 C5 C10 C9 -179.8(11) . . . . ?
C2 C1 C11 C12 61.1(16) . . . . ?
C6 C1 C11 C12 -130.5(12) . . . . ?
C1 C11 C12 C13 11.5(19) . . . . ?
C11 C12 C13 C14 -165.2(11) . . . . ?
C11 C12 C13 C17 23.5(17) . . . . ?
C12 C13 C14 C18 8.0(18) . . . . ?
C17 C13 C14 C18 -179.7(10) . . . . ?
C12 C13 C14 C15 -173.4(9) . . . . ?
C17 C13 C14 C15 -1.1(12) . . . . ?
C13 C14 C15 C16 14.1(12) . . . . ?
C18 C14 C15 C16 -167.0(9) . . . . ?
C14 C15 C16 C19 -147.9(9) . . . . ?
C14 C15 C16 C17 -20.7(11) . . . . ?
C14 C15 C16 C21 94.4(9) . . . . ?
C14 C13 C17 C16 -12.2(11) . . . . ?
C12 C13 C17 C16 159.7(10) . . . . ?
C19 C16 C17 C13 148.4(9) . . . . ?
C15 C16 C17 C13 19.7(10) . . . . ?
C21 C16 C17 C13 -97.0(9) . . . . ?
C15 C16 C19 O1 -63.8(12) . . . . ?
C17 C16 C19 O1 174.3(8) . . . . ?
C21 C16 C19 O1 57.3(10) . . . . ?
C16 C19 O1 C20 -60.9(11) . . . . ?
C19 O1 C20 O2 57.0(11) . . . . ?
C19 O1 C20 C22 167.6(8) . . . . ?
C19 O1 C20 C23 -69.7(11) . . . . ?
O1 C20 O2 C21 -56.7(12) . . . . ?
C22 C20 O2 C21 -165.2(9) . . . . ?
C23 C20 O2 C21 67.9(12) . . . . ?
C20 O2 C21 C16 61.3(11) . . . . ?
C19 C16 C21 O2 -58.4(10) . . . . ?
C15 C16 C21 O2 67.2(10) . . . . ?
C17 C16 C21 O2 179.9(8) . . . . ?
C29 C24 C25 C26 -2.3(16) . . . . ?
C34 C24 C25 C26 -175.1(9) . . . . ?
C24 C25 C26 C27 2.5(17) . . . . ?
C25 C26 C27 C28 -2.0(16) . . . . ?
C26 C27 C28 C29 1.4(15) . . . . ?
C26 C27 C28 C33 179.8(10) . . . . ?
C33 C28 C29 C24 -179.7(9) . . . . ?
C27 C28 C29 C24 -1.2(14) . . . . ?
C33 C28 C29 C30 2.2(14) . . . . ?
C27 C28 C29 C30 -179.3(9) . . . . ?
C25 C24 C29 C28 1.7(15) . . . . ?
C34 C24 C29 C28 174.0(9) . . . . ?
C25 C24 C29 C30 179.9(10) . . . . ?
C34 C24 C29 C30 -7.8(14) . . . . ?
C28 C29 C30 C31 -3.2(14) . . . . ?
C24 C29 C30 C31 178.5(8) . . . . ?
C29 C30 C31 C32 3.9(14) . . . . ?
C30 C31 C32 C33 -3.8(16) . . . . ?
C31 C32 C33 C28 2.7(18) . . . . ?
C29 C28 C33 C32 -1.9(16) . . . . ?
C27 C28 C33 C32 179.7(11) . . . . ?
C25 C24 C34 C35 -65.4(15) . . . . ?
C29 C24 C34 C35 122.2(12) . . . . ?
C24 C34 C35 C36 -8.8(18) . . . . ?
C34 C35 C36 C37 166.3(11) . . . . ?
C34 C35 C36 C40 -18.3(17) . . . . ?
C35 C36 C37 C38 175.6(9) . . . . ?
C40 C36 C37 C38 -0.3(12) . . . . ?
C35 C36 C37 C41 -5.3(17) . . . . ?
C40 C36 C37 C41 178.8(9) . . . . ?
C36 C37 C38 C39 -13.3(12) . . . . ?
C41 C37 C38 C39 167.5(9) . . . . ?
C37 C38 C39 C42 145.2(9) . . . . ?
C37 C38 C39 C40 21.0(11) . . . . ?
C37 C38 C39 C44 -95.9(9) . . . . ?
C37 C36 C40 C39 13.8(11) . . . . ?
C35 C36 C40 C39 -162.1(9) . . . . ?
C42 C39 C40 C36 -148.2(9) . . . . ?
C38 C39 C40 C36 -20.8(10) . . . . ?
C44 C39 C40 C36 96.9(9) . . . . ?
C40 C39 C42 O3 -172.8(8) . . . . ?
C38 C39 C42 O3 66.3(12) . . . . ?
C44 C39 C42 O3 -55.4(11) . . . . ?
C39 C42 O3 C43 60.2(11) . . . . ?
C42 O3 C43 O4 -55.9(12) . . . . ?
C42 O3 C43 C46 -167.1(8) . . . . ?
C42 O3 C43 C45 66.8(11) . . . . ?
O3 C43 O4 C44 55.8(12) . . . . ?
C46 C43 O4 C44 168.5(9) . . . . ?
C45 C43 O4 C44 -66.7(12) . . . . ?
C43 O4 C44 C39 -60.0(11) . . . . ?
C42 C39 C44 O4 55.9(10) . . . . ?
C40 C39 C44 O4 175.3(8) . . . . ?
C38 C39 C44 O4 -70.1(10) . . . . ?
C52 C47 C48 C49 1.1(15) . . . . ?
C57 C47 C48 C49 176.3(9) . . . . ?
C47 C48 C49 C50 0.7(16) . . . . ?
C48 C49 C50 C51 -1.1(17) . . . . ?
C49 C50 C51 C56 -179.1(11) . . . . ?
C49 C50 C51 C52 -0.3(16) . . . . ?
C50 C51 C52 C53 179.5(9) . . . . ?
C56 C51 C52 C53 -1.7(14) . . . . ?
C50 C51 C52 C47 1.9(14) . . . . ?
C56 C51 C52 C47 -179.3(9) . . . . ?
C48 C47 C52 C53 -179.6(10) . . . . ?
C57 C47 C52 C53 4.9(14) . . . . ?
C48 C47 C52 C51 -2.4(14) . . . . ?
C57 C47 C52 C51 -177.8(8) . . . . ?
C51 C52 C53 C54 2.3(14) . . . . ?
C47 C52 C53 C54 179.6(10) . . . . ?
C52 C53 C54 C55 -2.3(17) . . . . ?
C53 C54 C55 C56 1.5(17) . . . . ?
C54 C55 C56 C51 -0.8(17) . . . . ?
C50 C51 C56 C55 179.8(10) . . . . ?
C52 C51 C56 C55 1.0(17) . . . . ?
C48 C47 C57 C58 54.5(15) . . . . ?
C52 C47 C57 C58 -129.9(12) . . . . ?
C47 C57 C58 C59 12(2) . . . . ?
C57 C58 C59 C60 -143.7(13) . . . . ?
C57 C58 C59 C63 46.3(16) . . . . ?
C58 C59 C60 C61 -174.0(10) . . . . ?
C63 C59 C60 C61 -3.2(14) . . . . ?
C58 C59 C60 C64 7.9(19) . . . . ?
C63 C59 C60 C64 178.6(9) . . . . ?
C59 C60 C61 C62 -1.2(13) . . . . ?
C64 C60 C61 C62 177.1(9) . . . . ?
C60 C61 C62 C67 124.9(9) . . . . ?
C60 C61 C62 C65 -114.9(10) . . . . ?
C60 C61 C62 C63 4.8(11) . . . . ?
C60 C59 C63 C62 6.2(13) . . . . ?
C58 C59 C63 C62 178.1(9) . . . . ?
C67 C62 C63 C59 -128.4(10) . . . . ?
C65 C62 C63 C59 114.0(10) . . . . ?
C61 C62 C63 C59 -6.6(11) . . . . ?
C67 C62 C65 O5 55.3(11) . . . . ?
C61 C62 C65 O5 -68.7(11) . . . . ?
C63 C62 C65 O5 175.4(9) . . . . ?
C62 C65 O5 C66 -57.6(11) . . . . ?
C65 O5 C66 O6 56.3(12) . . . . ?
C65 O5 C66 C68 -69.9(12) . . . . ?
C65 O5 C66 C69 168.9(9) . . . . ?
O5 C66 O6 C67 -55.2(12) . . . . ?
C68 C66 O6 C67 71.6(10) . . . . ?
C69 C66 O6 C67 -167.7(8) . . . . ?
C66 O6 C67 C62 57.5(11) . . . . ?
C65 C62 C67 O6 -55.9(11) . . . . ?
C61 C62 C67 O6 67.4(12) . . . . ?
C63 C62 C67 O6 -176.1(8) . . . . ?
C75 C70 C71 C72 4.8(16) . . . . ?
C80 C70 C71 C72 179.0(10) . . . . ?
C70 C71 C72 C73 -1.0(18) . . . . ?
C71 C72 C73 C74 -0.7(19) . . . . ?
C72 C73 C74 C79 -179.2(12) . . . . ?
C72 C73 C74 C75 -1.2(17) . . . . ?
C73 C74 C75 C76 179.2(10) . . . . ?
C79 C74 C75 C76 -3.1(16) . . . . ?
C73 C74 C75 C70 4.7(14) . . . . ?
C79 C74 C75 C70 -177.6(11) . . . . ?
C71 C70 C75 C76 179.8(10) . . . . ?
C80 C70 C75 C76 5.4(15) . . . . ?
C71 C70 C75 C74 -6.7(15) . . . . ?
C80 C70 C75 C74 178.8(9) . . . . ?
C74 C75 C76 C77 4.4(15) . . . . ?
C70 C75 C76 C77 178.2(11) . . . . ?
C75 C76 C77 C78 -3.5(19) . . . . ?
C76 C77 C78 C79 0.6(19) . . . . ?
C77 C78 C79 C74 0.7(18) . . . . ?
C73 C74 C79 C78 178.4(11) . . . . ?
C75 C74 C79 C78 0.6(19) . . . . ?
C71 C70 C80 C81 53.8(16) . . . . ?
C75 C70 C80 C81 -131.7(12) . . . . ?
C70 C80 C81 C82 10(2) . . . . ?
C80 C81 C82 C83 -135.9(14) . . . . ?
C80 C81 C82 C86 48.0(16) . . . . ?
C81 C82 C83 C84 -175.5(10) . . . . ?
C86 C82 C83 C84 1.0(14) . . . . ?
C81 C82 C83 C87 3(2) . . . . ?
C86 C82 C83 C87 179.5(9) . . . . ?
C82 C83 C84 C85 -8.8(13) . . . . ?
C87 C83 C84 C85 172.6(10) . . . . ?
C83 C84 C85 C90 134.2(9) . . . . ?
C83 C84 C85 C88 -105.6(10) . . . . ?
C83 C84 C85 C86 12.5(10) . . . . ?
C83 C82 C86 C85 7.3(12) . . . . ?
C81 C82 C86 C85 -175.9(9) . . . . ?
C90 C85 C86 C82 -135.3(9) . . . . ?
C88 C85 C86 C82 107.3(10) . . . . ?
C84 C85 C86 C82 -12.0(10) . . . . ?
C90 C85 C88 O7 54.4(11) . . . . ?
C84 C85 C88 O7 -70.0(10) . . . . ?
C86 C85 C88 O7 174.6(8) . . . . ?
C85 C88 O7 C89 -55.7(11) . . . . ?
C88 O7 C89 O8 53.0(11) . . . . ?
C88 O7 C89 C92 166.7(8) . . . . ?
C88 O7 C89 C91 -70.5(11) . . . . ?
O7 C89 O8 C90 -54.2(11) . . . . ?
C92 C89 O8 C90 -167.5(8) . . . . ?
C91 C89 O8 C90 69.4(10) . . . . ?
C89 O8 C90 C85 59.3(11) . . . . ?
C88 C85 C90 O8 -55.9(11) . . . . ?
C84 C85 C90 O8 66.9(11) . . . . ?
C86 C85 C90 O8 -174.9(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653040
