#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/65/7106580.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_7106580
loop_
_publ_author_name
'Estefania Piedra'
'Javier Francos'
'Noel Nebra'
'Francisco J. Suarez'
'Josefina Diez'
'Victorio Cadierno'
_publ_section_title
;
 Access to unusual polycyclic spiro enones from
 2,2'-bis(allyloxy)-1,1'-binaphthyls using Grubbs' catalysts: An
 unprecedented one-pot RCM/Claisen sequence
;
_journal_name_full               Chem.Commun.
_journal_page_first              7866
_journal_paper_doi               10.1039/c1cc11907a
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        synthesis
_chemical_formula_moiety         '2 (C48 H36 O4), C4 H8 O2'
_chemical_formula_sum            'C100 H80 O10'
_chemical_formula_weight         1441.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 100.798(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3425(2)
_cell_length_b                   34.4213(4)
_cell_length_c                   14.4598(1)
_cell_measurement_reflns_used    14191
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5571
_cell_measurement_theta_min      2.5650
_cell_volume                     7501.14(14)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;
_computing_molecular_graphics    'PLATON (Spek, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 2004'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device
;
165 mm Onyx CCD detector in κ-geometry diffractometer
;
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38175
_diffrn_reflns_theta_full        73.82
_diffrn_reflns_theta_max         73.82
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         13996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0742
_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)+(0.1527P)²+0.4412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2352
_reflns_number_gt                9716
_reflns_number_total             13996
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1cc11907a.txt
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106580
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 0.44944(18) -0.16001(8) 0.20743(18) 0.0331(6) Uani 1 1 d . . .
C2 C 0.43954(19) -0.14595(8) 0.29636(19) 0.0369(6) Uani 1 1 d . . .
H2 H 0.3836 -0.1449 0.3122 0.044 Uiso 1 1 calc R . .
C3 C 0.5124(2) -0.13393(8) 0.3592(2) 0.0382(6) Uani 1 1 d . . .
H3 H 0.5054 -0.1245 0.4176 0.046 Uiso 1 1 calc R . .
C4 C 0.5976(2) -0.13552(8) 0.33718(19) 0.0366(6) Uani 1 1 d . . .
C5 C 0.6749(2) -0.12427(9) 0.4025(2) 0.0456(7) Uani 1 1 d . . .
H5 H 0.6691 -0.1151 0.4616 0.055 Uiso 1 1 calc R . .
C6 C 0.7563(2) -0.12669(11) 0.3803(2) 0.0545(9) Uani 1 1 d . . .
H6 H 0.8061 -0.1196 0.4243 0.065 Uiso 1 1 calc R . .
C7 C 0.7659(2) -0.14000(12) 0.2906(3) 0.0572(9) Uani 1 1 d . . .
H7 H 0.8221 -0.1413 0.2753 0.069 Uiso 1 1 calc R . .
C8 C 0.6936(2) -0.15102(10) 0.2259(2) 0.0465(7) Uani 1 1 d . . .
H8 H 0.7012 -0.1596 0.1670 0.056 Uiso 1 1 calc R . .
C9 C 0.60731(19) -0.14958(8) 0.24677(19) 0.0352(6) Uani 1 1 d . . .
C10 C 0.53140(18) -0.16221(8) 0.18183(18) 0.0318(5) Uani 1 1 d . . .
C11 C 0.53885(16) -0.17972(8) 0.08906(18) 0.0315(5) Uani 1 1 d . . .
C12 C 0.57121(16) -0.21852(8) 0.08613(18) 0.0307(5) Uani 1 1 d . . .
C13 C 0.60258(18) -0.24053(8) 0.16825(19) 0.0349(6) Uani 1 1 d . . .
H13 H 0.6034 -0.2294 0.2270 0.042 Uiso 1 1 calc R . .
C14 C 0.6315(2) -0.27772(9) 0.1629(2) 0.0428(7) Uani 1 1 d . . .
H14 H 0.6525 -0.2914 0.2180 0.051 Uiso 1 1 calc R . .
C15 C 0.6302(2) -0.29567(9) 0.0752(2) 0.0436(7) Uani 1 1 d . . .
H15 H 0.6485 -0.3213 0.0723 0.052 Uiso 1 1 calc R . .
C16 C 0.60180(18) -0.27528(9) -0.0052(2) 0.0402(7) Uani 1 1 d . . .
H16 H 0.6021 -0.2871 -0.0630 0.048 Uiso 1 1 calc R . .
C17 C 0.57188(17) -0.23660(8) -0.00293(19) 0.0341(6) Uani 1 1 d . . .
C18 C 0.54222(18) -0.21503(10) -0.08530(19) 0.0396(6) Uani 1 1 d . . .
H18 H 0.5429 -0.2264 -0.1435 0.047 Uiso 1 1 calc R . .
C19 C 0.51254(19) -0.17792(10) -0.0818(2) 0.0415(7) Uani 1 1 d . . .
H19 H 0.4933 -0.1642 -0.1373 0.050 Uiso 1 1 calc R . .
C20 C 0.51080(19) -0.16014(9) 0.0057(2) 0.0380(6) Uani 1 1 d . . .
C21 C 0.4731(3) -0.09671(14) -0.0682(3) 0.0734(11) Uani 1 1 d . . .
H21A H 0.5190 -0.1031 -0.1036 0.088 Uiso 1 1 calc R . .
H21B H 0.4824 -0.0702 -0.0461 0.088 Uiso 1 1 calc R . .
C22 C 0.3852(3) -0.09978(13) -0.1307(3) 0.0731(12) Uani 1 1 d . . .
H22 H 0.3653 -0.1244 -0.1515 0.088 Uiso 1 1 calc R . .
C23 C 0.3333(4) -0.06983(14) -0.1587(3) 0.0834(14) Uani 1 1 d . . .
H23 H 0.3536 -0.0458 -0.1340 0.100 Uiso 1 1 calc R . .
C24 C 0.2492(5) -0.06966(13) -0.2228(3) 0.099(2) Uani 1 1 d . . .
H24A H 0.2032 -0.0595 -0.1917 0.119 Uiso 1 1 calc R . .
H24B H 0.2525 -0.0534 -0.2768 0.119 Uiso 1 1 calc R . .
C25 C 0.1442(3) -0.11742(13) -0.2885(3) 0.0669(12) Uani 1 1 d . . .
C26 C 0.0701(5) -0.09052(14) -0.2976(3) 0.091(2) Uani 1 1 d . . .
H26 H 0.0789 -0.0645 -0.2811 0.109 Uiso 1 1 calc R . .
C27 C -0.0132(4) -0.1048(2) -0.3317(3) 0.090(2) Uani 1 1 d . . .
H27 H -0.0612 -0.0879 -0.3387 0.108 Uiso 1 1 calc R . .
C28 C -0.0282(3) -0.1420(2) -0.3551(3) 0.090(2) Uani 1 1 d . . .
C29 C -0.1168(3) -0.1570(3) -0.3866(4) 0.103(2) Uani 1 1 d . . .
H29 H -0.1652 -0.1405 -0.3896 0.123 Uiso 1 1 calc R . .
C30 C -0.1305(4) -0.1948(3) -0.4118(5) 0.119(3) Uani 1 1 d . . .
H30 H -0.1878 -0.2039 -0.4342 0.142 Uiso 1 1 calc R . .
C31 C -0.0604(3) -0.2194(2) -0.4043(3) 0.099(2) Uani 1 1 d . . .
H31 H -0.0707 -0.2454 -0.4204 0.119 Uiso 1 1 calc R . .
C32 C 0.0251(2) -0.20721(17) -0.3738(3) 0.0679(12) Uani 1 1 d . . .
H32 H 0.0714 -0.2249 -0.3697 0.081 Uiso 1 1 calc R . .
C33 C 0.0436(2) -0.16867(16) -0.3488(2) 0.0672(14) Uani 1 1 d . . .
C34 C 0.1320(2) -0.15485(11) -0.3146(2) 0.0543(10) Uani 1 1 d . . .
C35 C 0.20946(19) -0.18211(9) -0.30431(19) 0.0383(6) Uani 1 1 d . . .
C36 C 0.25887(18) -0.18615(8) -0.37769(18) 0.0328(6) Uani 1 1 d . . .
C37 C 0.23325(19) -0.16753(8) -0.46583(19) 0.0364(6) Uani 1 1 d . . .
H37 H 0.1835 -0.1516 -0.4764 0.044 Uiso 1 1 calc R . .
C38 C 0.2812(2) -0.17283(8) -0.5357(2) 0.0402(6) Uani 1 1 d . . .
H38 H 0.2628 -0.1609 -0.5938 0.048 Uiso 1 1 calc R . .
C39 C 0.35868(19) -0.19619(8) -0.5206(2) 0.0386(6) Uani 1 1 d . . .
H39 H 0.3921 -0.1989 -0.5677 0.046 Uiso 1 1 calc R . .
C40 C 0.38378(18) -0.21467(8) -0.4366(2) 0.0377(6) Uani 1 1 d . . .
H40 H 0.4341 -0.2303 -0.4272 0.045 Uiso 1 1 calc R . .
C41 C 0.33527(17) -0.21067(8) -0.36372(19) 0.0324(5) Uani 1 1 d . . .
C42 C 0.35836(19) -0.23036(9) -0.2768(2) 0.0404(6) Uani 1 1 d . . .
H42 H 0.4086 -0.2460 -0.2663 0.048 Uiso 1 1 calc R . .
C43 C 0.3092(2) -0.22705(9) -0.2079(2) 0.0411(7) Uani 1 1 d . . .
H43 H 0.3256 -0.2406 -0.1517 0.049 Uiso 1 1 calc R . .
C44 C 0.2331(2) -0.20289(9) -0.2220(2) 0.0417(7) Uani 1 1 d . . .
C45 C 0.1909(2) -0.22156(9) -0.0739(2) 0.0415(7) Uani 1 1 d . . .
H45A H 0.2125 -0.2471 -0.0872 0.050 Uiso 1 1 calc R . .
H45B H 0.1342 -0.2249 -0.0546 0.050 Uiso 1 1 calc R . .
C46 C 0.2543(2) -0.20358(9) 0.0038(2) 0.0400(6) Uani 1 1 d . . .
H46 H 0.3126 -0.2000 -0.0039 0.048 Uiso 1 1 calc R . .
C47 C 0.23212(19) -0.19229(9) 0.0841(2) 0.0392(6) Uani 1 1 d . . .
H47 H 0.1734 -0.1957 0.0903 0.047 Uiso 1 1 calc R . .
C48 C 0.29346(18) -0.17457(9) 0.1649(2) 0.0368(6) Uani 1 1 d . . .
H48A H 0.2737 -0.1486 0.1768 0.044 Uiso 1 1 calc R . .
H48B H 0.2948 -0.1901 0.2212 0.044 Uiso 1 1 calc R . .
C49 C 0.31153(19) -0.02365(8) 0.2982(2) 0.0384(6) Uani 1 1 d . . .
C50 C 0.2892(2) -0.06119(9) 0.3243(2) 0.0428(7) Uani 1 1 d . . .
H50 H 0.3092 -0.0828 0.2957 0.051 Uiso 1 1 calc R . .
C51 C 0.2383(2) -0.06602(9) 0.3911(2) 0.0409(6) Uani 1 1 d . . .
H51 H 0.2237 -0.0910 0.4073 0.049 Uiso 1 1 calc R . .
C52 C 0.20722(18) -0.03411(8) 0.43635(19) 0.0359(6) Uani 1 1 d . . .
C53 C 0.1539(2) -0.03868(9) 0.5060(2) 0.0421(7) Uani 1 1 d . . .
H53 H 0.1390 -0.0635 0.5231 0.051 Uiso 1 1 calc R . .
C54 C 0.1244(2) -0.00722(10) 0.5480(2) 0.0497(7) Uani 1 1 d . . .
H54 H 0.0888 -0.0106 0.5927 0.060 Uiso 1 1 calc R . .
C55 C 0.1477(2) 0.03045(11) 0.5237(3) 0.0538(8) Uani 1 1 d . . .
H55 H 0.1279 0.0519 0.5531 0.065 Uiso 1 1 calc R . .
C56 C 0.1993(2) 0.03581(9) 0.4574(2) 0.0434(7) Uani 1 1 d . . .
H56 H 0.2143 0.0609 0.4426 0.052 Uiso 1 1 calc R . .
C57 C 0.23031(18) 0.00398(8) 0.41052(19) 0.0363(6) Uani 1 1 d . . .
C58 C 0.28263(18) 0.00887(8) 0.34028(19) 0.0345(6) Uani 1 1 d . . .
C59 C 0.30624(19) 0.04810(8) 0.3093(2) 0.0371(6) Uani 1 1 d . . .
C60 C 0.3901(2) 0.06533(9) 0.3444(2) 0.0410(6) Uani 1 1 d . . .
C61 C 0.4551(2) 0.04641(10) 0.4121(2) 0.0477(7) Uani 1 1 d . . .
H61 H 0.4424 0.0223 0.4356 0.057 Uiso 1 1 calc R . .
C62 C 0.5362(2) 0.06307(12) 0.4432(3) 0.0599(9) Uani 1 1 d . . .
H62 H 0.5785 0.0502 0.4871 0.072 Uiso 1 1 calc R . .
C63 C 0.5560(3) 0.09994(12) 0.4087(3) 0.0641(10) Uani 1 1 d . . .
H63 H 0.6112 0.1112 0.4301 0.077 Uiso 1 1 calc R . .
C64 C 0.4945(3) 0.11881(11) 0.3445(3) 0.0568(9) Uani 1 1 d . . .
H64 H 0.5081 0.1431 0.3228 0.068 Uiso 1 1 calc R . .
C65 C 0.4106(2) 0.10238(9) 0.3099(2) 0.0472(7) Uani 1 1 d . . .
C66 C 0.3462(2) 0.12071(9) 0.2407(2) 0.0477(7) Uani 1 1 d . . .
H66 H 0.3592 0.1448 0.2177 0.057 Uiso 1 1 calc R . .
C67 C 0.2664(2) 0.10440(9) 0.2070(2) 0.0454(7) Uani 1 1 d . . .
H67 H 0.2254 0.1172 0.1616 0.054 Uiso 1 1 calc R . .
C68 C 0.2459(2) 0.06762(8) 0.2414(2) 0.0397(6) Uani 1 1 d . . .
C69 C 0.1078(2) 0.06463(9) 0.1321(2) 0.0436(7) Uani 1 1 d . . .
H69A H 0.1378 0.0678 0.0793 0.052 Uiso 1 1 calc R . .
H69B H 0.0871 0.0899 0.1483 0.052 Uiso 1 1 calc R . .
C70 C 0.0314(2) 0.03774(10) 0.1064(2) 0.0469(7) Uani 1 1 d . . .
H70 H -0.0100 0.0442 0.0530 0.056 Uiso 1 1 calc R . .
C71 C 0.0157(2) 0.00572(10) 0.1505(2) 0.0465(7) Uani 1 1 d . . .
H71 H 0.0566 -0.0022 0.2029 0.056 Uiso 1 1 calc R . .
C72 C -0.0656(2) -0.01817(11) 0.1194(3) 0.0522(8) Uani 1 1 d . . .
H72A H -0.1028 -0.0166 0.1666 0.063 Uiso 1 1 calc R . .
H72B H -0.0988 -0.0075 0.0612 0.063 Uiso 1 1 calc R . .
C73 C -0.0262(2) -0.08308(10) 0.1808(2) 0.0450(7) Uani 1 1 d . . .
C74 C -0.0237(2) -0.07089(11) 0.2746(2) 0.0512(8) Uani 1 1 d . . .
H74 H -0.0320 -0.0448 0.2876 0.061 Uiso 1 1 calc R . .
C75 C -0.0090(2) -0.09739(11) 0.3460(2) 0.0487(8) Uani 1 1 d . . .
H75 H -0.0080 -0.0890 0.4073 0.058 Uiso 1 1 calc R . .
C76 C 0.00487(18) -0.13710(11) 0.32947(19) 0.0430(7) Uani 1 1 d . . .
C77 C 0.0133(2) -0.16522(12) 0.4014(2) 0.0530(9) Uani 1 1 d . . .
H77 H 0.0097 -0.1575 0.4622 0.064 Uiso 1 1 calc R . .
C78 C 0.0264(3) -0.20294(14) 0.3840(2) 0.0653(11) Uani 1 1 d . . .
H78 H 0.0318 -0.2210 0.4327 0.078 Uiso 1 1 calc R . .
C79 C 0.0318(3) -0.21519(12) 0.2923(2) 0.0561(9) Uani 1 1 d . . .
H79 H 0.0419 -0.2412 0.2808 0.067 Uiso 1 1 calc R . .
C80 C 0.0223(2) -0.18881(10) 0.2199(2) 0.0441(7) Uani 1 1 d . . .
H80 H 0.0264 -0.1972 0.1598 0.053 Uiso 1 1 calc R . .
C81 C 0.00640(17) -0.14914(10) 0.23503(19) 0.0387(6) Uani 1 1 d . . .
C82 C -0.01016(18) -0.12126(9) 0.1607(2) 0.0381(6) Uani 1 1 d . . .
C83 C -0.01118(18) -0.13433(9) 0.06178(19) 0.0357(6) Uani 1 1 d . . .
C84 C -0.08084(19) -0.15827(9) 0.01459(19) 0.0378(6) Uani 1 1 d . . .
C85 C -0.1559(2) -0.16802(12) 0.0531(2) 0.0526(9) Uani 1 1 d . . .
H85 H -0.1617 -0.1577 0.1111 0.063 Uiso 1 1 calc R . .
C86 C -0.2201(2) -0.19218(15) 0.0074(3) 0.0672(12) Uani 1 1 d . . .
H86 H -0.2688 -0.1981 0.0346 0.081 Uiso 1 1 calc R . .
C87 C -0.2137(2) -0.20832(13) -0.0807(2) 0.0575(9) Uani 1 1 d . . .
H87 H -0.2574 -0.2252 -0.1107 0.069 Uiso 1 1 calc R . .
C88 C -0.1443(2) -0.19924(10) -0.1213(2) 0.0459(7) Uani 1 1 d . . .
H88 H -0.1410 -0.2097 -0.1798 0.055 Uiso 1 1 calc R . .
C89 C -0.07573(18) -0.17388(9) -0.07627(18) 0.0369(6) Uani 1 1 d . . .
C90 C -0.00256(19) -0.16406(9) -0.11700(19) 0.0367(6) Uani 1 1 d . . .
H90 H 0.0015 -0.1742 -0.1757 0.044 Uiso 1 1 calc R . .
C91 C 0.06266(19) -0.14002(8) -0.07266(19) 0.0357(6) Uani 1 1 d . . .
H91 H 0.1098 -0.1334 -0.1017 0.043 Uiso 1 1 calc R . .
C92 C 0.05854(19) -0.12511(8) 0.01783(19) 0.0352(6) Uani 1 1 d . . .
C93 C 0.1937(2) -0.08912(9) 0.0216(2) 0.0416(6) Uani 1 1 d . . .
H93A H 0.1692 -0.0744 -0.0345 0.050 Uiso 1 1 calc R . .
H93B H 0.2269 -0.1110 0.0036 0.050 Uiso 1 1 calc R . .
C94 C 0.2522(2) -0.06402(9) 0.0907(2) 0.0431(7) Uani 1 1 d . . .
H94 H 0.2276 -0.0425 0.1150 0.052 Uiso 1 1 calc R . .
C95 C 0.3380(2) -0.07111(9) 0.1192(2) 0.0422(7) Uani 1 1 d . . .
H95 H 0.3615 -0.0925 0.0929 0.051 Uiso 1 1 calc R . .
C96 C 0.4002(2) -0.04783(9) 0.1897(2) 0.0459(7) Uani 1 1 d . . .
H96A H 0.4276 -0.0650 0.2401 0.055 Uiso 1 1 calc R . .
H96B H 0.4470 -0.0377 0.1596 0.055 Uiso 1 1 calc R . .
C97 C -0.2398(2) -0.02319(10) 0.2348(2) 0.0447(7) Uani 1 1 d . . .
H97A H -0.2015 -0.0439 0.2619 0.067 Uiso 1 1 calc R . .
H97B H -0.2248 0.0001 0.2707 0.067 Uiso 1 1 calc R . .
H97C H -0.2325 -0.0190 0.1710 0.067 Uiso 1 1 calc R . .
C98 C -0.3163(3) -0.03180(12) 0.2355(3) 0.0692(11) Uani 1 1 d . . .
C99 C -0.3236(5) -0.06375(15) 0.0888(4) 0.0936(16) Uani 1 1 d . . .
H99A H -0.3535 -0.0869 0.0605 0.112 Uiso 1 1 calc R . .
H99B H -0.2623 -0.0706 0.1134 0.112 Uiso 1 1 calc R . .
C100 C -0.3263(5) -0.03231(18) 0.0126(5) 0.1081(19) Uani 1 1 d . . .
H10A H -0.3866 -0.0243 -0.0093 0.162 Uiso 1 1 calc R . .
H10B H -0.3024 -0.0426 -0.0391 0.162 Uiso 1 1 calc R . .
H10C H -0.2916 -0.0104 0.0388 0.162 Uiso 1 1 calc R . .
O1 O 0.37918(12) -0.17310(6) 0.14158(13) 0.0374(4) Uani 1 1 d . . .
O2 O 0.48003(17) -0.12282(7) 0.01255(16) 0.0531(6) Uani 1 1 d . . .
O3 O 0.2295(3) -0.10779(8) -0.2517(2) 0.0862(11) Uani 1 1 d . . .
O4 O 0.17890(16) -0.19836(7) -0.15793(15) 0.0513(6) Uani 1 1 d . . .
O5 O 0.36037(15) -0.01623(6) 0.22969(16) 0.0457(5) Uani 1 1 d . . .
O6 O 0.16723(14) 0.04887(6) 0.21041(16) 0.0457(5) Uani 1 1 d . . .
O7 O -0.04530(17) -0.05839(7) 0.10474(16) 0.0518(6) Uani 1 1 d . . .
O8 O 0.12386(13) -0.10248(6) 0.06802(14) 0.0417(5) Uani 1 1 d . . .
O9 O -0.3671(4) -0.02148(17) 0.3127(4) 0.1283(16) Uani 1 1 d . . .
O10 O -0.3653(2) -0.05109(10) 0.1658(2) 0.0787(8) Uani 1 1 d . . .
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
O1 C1 C10 115.6(2) . . ?
O1 C1 C2 122.7(2) . . ?
C10 C1 C2 121.6(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 122.3(3) . . ?
C3 C4 C9 118.8(3) . . ?
C5 C4 C9 118.9(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 122.2(2) . . ?
C8 C9 C4 118.0(3) . . ?
C10 C9 C4 119.7(3) . . ?
C1 C10 C9 118.8(2) . . ?
C1 C10 C11 119.4(2) . . ?
C9 C10 C11 121.7(2) . . ?
C20 C11 C12 119.0(2) . . ?
C20 C11 C10 121.6(3) . . ?
C12 C11 C10 119.3(2) . . ?
C13 C12 C11 122.8(2) . . ?
C13 C12 C17 117.6(3) . . ?
C11 C12 C17 119.6(2) . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 C12 118.5(3) . . ?
C16 C17 C12 119.2(3) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C11 C20 O2 116.6(2) . . ?
C11 C20 C19 121.1(3) . . ?
O2 C20 C19 122.2(3) . . ?
O2 C21 C22 111.5(4) . . ?
O2 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
O2 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 124.1(5) . . ?
C23 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
C22 C23 C24 128.1(5) . . ?
C22 C23 H23 115.9 . . ?
C24 C23 H23 115.9 . . ?
O3 C24 C23 107.8(4) . . ?
O3 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O3 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.5 . . ?
C34 C25 O3 114.6(3) . . ?
C34 C25 C26 121.4(5) . . ?
O3 C25 C26 124.1(5) . . ?
C27 C26 C25 117.6(5) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C28 C27 C26 122.7(4) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C27 C28 C33 120.5(6) . . ?
C27 C28 C29 122.1(5) . . ?
C33 C28 C29 117.3(6) . . ?
C30 C29 C28 121.2(5) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 119.7(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 122.1(8) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 120.9(5) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 118.7(5) . . ?
C32 C33 C34 122.7(3) . . ?
C28 C33 C34 118.6(5) . . ?
C25 C34 C33 119.1(3) . . ?
C25 C34 C35 120.4(4) . . ?
C33 C34 C35 120.4(4) . . ?
C44 C35 C36 120.2(3) . . ?
C44 C35 C34 119.0(3) . . ?
C36 C35 C34 120.7(2) . . ?
C37 C36 C35 122.1(2) . . ?
C37 C36 C41 118.5(2) . . ?
C35 C36 C41 119.4(2) . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 121.5(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C42 122.7(3) . . ?
C40 C41 C36 119.2(3) . . ?
C42 C41 C36 118.1(2) . . ?
C43 C42 C41 122.0(3) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
O4 C44 C35 115.6(3) . . ?
O4 C44 C43 124.1(3) . . ?
C35 C44 C43 120.3(3) . . ?
O4 C45 C46 111.9(3) . . ?
O4 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
O4 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 123.2(3) . . ?
C47 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
C46 C47 C48 125.4(3) . . ?
C46 C47 H47 117.3 . . ?
C48 C47 H47 117.3 . . ?
O1 C48 C47 107.8(2) . . ?
O1 C48 H48A 110.1 . . ?
C47 C48 H48A 110.1 . . ?
O1 C48 H48B 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.5 . . ?
O5 C49 C58 115.4(3) . . ?
O5 C49 C50 123.9(3) . . ?
C58 C49 C50 120.7(3) . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 121.6(3) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C53 122.2(3) . . ?
C51 C52 C57 118.3(3) . . ?
C53 C52 C57 119.5(3) . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120.1(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 121.5(3) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C58 122.5(3) . . ?
C56 C57 C52 117.6(3) . . ?
C58 C57 C52 119.9(3) . . ?
C49 C58 C57 119.3(3) . . ?
C49 C58 C59 119.0(3) . . ?
C57 C58 C59 121.7(2) . . ?
C68 C59 C60 119.3(3) . . ?
C68 C59 C58 118.9(3) . . ?
C60 C59 C58 121.7(3) . . ?
C61 C60 C59 121.8(3) . . ?
C61 C60 C65 118.7(3) . . ?
C59 C60 C65 119.5(3) . . ?
C62 C61 C60 120.9(3) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 120.1(4) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.1(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 121.4(4) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C64 C65 C66 122.8(3) . . ?
C64 C65 C60 118.8(3) . . ?
C66 C65 C60 118.4(3) . . ?
C67 C66 C65 122.3(3) . . ?
C67 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C66 C67 C68 119.3(3) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
O6 C68 C59 115.7(3) . . ?
O6 C68 C67 123.1(3) . . ?
C59 C68 C67 121.2(3) . . ?
O6 C69 C70 108.7(3) . . ?
O6 C69 H69A 110.0 . . ?
C70 C69 H69A 110.0 . . ?
O6 C69 H69B 110.0 . . ?
C70 C69 H69B 110.0 . . ?
H69A C69 H69B 108.3 . . ?
C71 C70 C69 127.4(3) . . ?
C71 C70 H70 116.3 . . ?
C69 C70 H70 116.3 . . ?
C70 C71 C72 122.2(3) . . ?
C70 C71 H71 118.9 . . ?
C72 C71 H71 118.9 . . ?
O7 C72 C71 112.5(3) . . ?
O7 C72 H72A 109.1 . . ?
C71 C72 H72A 109.1 . . ?
O7 C72 H72B 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
O7 C73 C82 116.1(3) . . ?
O7 C73 C74 123.1(3) . . ?
C82 C73 C74 120.8(3) . . ?
C75 C74 C73 119.9(3) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 121.9(3) . . ?
C74 C75 H75 119.0 . . ?
C76 C75 H75 119.0 . . ?
C77 C76 C75 122.5(3) . . ?
C77 C76 C81 119.3(3) . . ?
C75 C76 C81 118.1(3) . . ?
C78 C77 C76 121.4(3) . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C77 C78 C79 120.1(3) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C80 C79 C78 120.2(4) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C80 C81 121.3(3) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C80 C81 C82 123.1(3) . . ?
C80 C81 C76 117.5(3) . . ?
C82 C81 C76 119.4(3) . . ?
C73 C82 C81 119.7(3) . . ?
C73 C82 C83 121.2(3) . . ?
C81 C82 C83 119.1(3) . . ?
C92 C83 C84 119.4(2) . . ?
C92 C83 C82 120.1(2) . . ?
C84 C83 C82 120.4(2) . . ?
C85 C84 C83 123.1(3) . . ?
C85 C84 C89 117.4(3) . . ?
C83 C84 C89 119.5(3) . . ?
C86 C85 C84 121.6(3) . . ?
C86 C85 H85 119.2 . . ?
C84 C85 H85 119.2 . . ?
C85 C86 C87 120.8(3) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C88 C87 C86 119.8(3) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C87 C88 C89 121.3(3) . . ?
C87 C88 H88 119.3 . . ?
C89 C88 H88 119.3 . . ?
C90 C89 C88 122.4(3) . . ?
C90 C89 C84 118.6(3) . . ?
C88 C89 C84 119.0(3) . . ?
C91 C90 C89 121.6(3) . . ?
C91 C90 H90 119.2 . . ?
C89 C90 H90 119.2 . . ?
C90 C91 C92 119.9(2) . . ?
C90 C91 H91 120.1 . . ?
C92 C91 H91 120.1 . . ?
O8 C92 C83 116.2(2) . . ?
O8 C92 C91 122.8(2) . . ?
C83 C92 C91 120.9(3) . . ?
O8 C93 C94 106.2(2) . . ?
O8 C93 H93A 110.5 . . ?
C94 C93 H93A 110.5 . . ?
O8 C93 H93B 110.5 . . ?
C94 C93 H93B 110.5 . . ?
H93A C93 H93B 108.7 . . ?
C95 C94 C93 122.7(3) . . ?
C95 C94 H94 118.7 . . ?
C93 C94 H94 118.7 . . ?
C94 C95 C96 125.7(3) . . ?
C94 C95 H95 117.2 . . ?
C96 C95 H95 117.2 . . ?
O5 C96 C95 114.8(3) . . ?
O5 C96 H96A 108.6 . . ?
C95 C96 H96A 108.6 . . ?
O5 C96 H96B 108.6 . . ?
C95 C96 H96B 108.6 . . ?
H96A C96 H96B 107.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C97 C98 O10 122.0(4) . . ?
C97 C98 O9 125.5(4) . . ?
O10 C98 O9 112.5(4) . . ?
O10 C99 C100 112.4(5) . . ?
O10 C99 H99A 109.1 . . ?
C100 C99 H99A 109.1 . . ?
O10 C99 H99B 109.1 . . ?
C100 C99 H99B 109.1 . . ?
H99A C99 H99B 107.9 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C1 O1 C48 119.2(2) . . ?
C20 O2 C21 119.3(3) . . ?
C25 O3 C24 119.0(4) . . ?
C44 O4 C45 120.8(2) . . ?
C49 O5 C96 119.0(2) . . ?
C68 O6 C69 118.4(2) . . ?
C73 O7 C72 119.6(3) . . ?
C92 O8 C93 118.0(2) . . ?
C98 O10 C99 117.9(4) . . ?
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 O1 1.374(3) . ?
C1 C10 1.378(4) . ?
C1 C2 1.408(4) . ?
C2 C3 1.366(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.424(4) . ?
C4 C9 1.428(4) . ?
C5 C6 1.350(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.365(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.420(4) . ?
C10 C11 1.494(4) . ?
C11 C20 1.378(4) . ?
C11 C12 1.428(4) . ?
C12 C13 1.415(4) . ?
C12 C17 1.432(4) . ?
C13 C14 1.362(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.410(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.405(4) . ?
C18 C19 1.360(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.410(4) . ?
C19 H19 0.9300 . ?
C20 O2 1.378(4) . ?
C21 O2 1.462(5) . ?
C21 C22 1.479(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.319(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.441(8) . ?
C23 H23 0.9300 . ?
C24 O3 1.393(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C34 1.345(6) . ?
C25 O3 1.359(6) . ?
C25 C26 1.452(6) . ?
C26 C27 1.373(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.331(9) . ?
C27 H27 0.9300 . ?
C28 C33 1.424(5) . ?
C28 C29 1.446(10) . ?
C29 C30 1.358(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.390(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.435(7) . ?
C34 C35 1.499(4) . ?
C35 C44 1.378(4) . ?
C35 C36 1.422(4) . ?
C36 C37 1.415(4) . ?
C36 C41 1.428(4) . ?
C37 C38 1.369(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.417(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.362(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.406(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.413(4) . ?
C42 C43 1.362(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.417(4) . ?
C43 H43 0.9300 . ?
C44 O4 1.364(4) . ?
C45 O4 1.437(4) . ?
C45 C46 1.477(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.328(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.487(4) . ?
C47 H47 0.9300 . ?
C48 O1 1.419(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O5 1.373(4) . ?
C49 C58 1.386(4) . ?
C49 C50 1.406(4) . ?
C50 C51 1.362(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.406(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.420(4) . ?
C52 C57 1.426(4) . ?
C53 C54 1.360(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.407(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.365(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.417(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.418(4) . ?
C58 C59 1.489(4) . ?
C59 C68 1.389(4) . ?
C59 C60 1.422(4) . ?
C60 C61 1.417(5) . ?
C60 C65 1.426(5) . ?
C61 C62 1.368(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.417(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.359(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.409(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.416(5) . ?
C66 C67 1.352(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.418(4) . ?
C67 H67 0.9300 . ?
C68 O6 1.368(4) . ?
C69 O6 1.421(4) . ?
C69 C70 1.485(5) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.319(5) . ?
C70 H70 0.9300 . ?
C71 C72 1.491(5) . ?
C71 H71 0.9300 . ?
C72 O7 1.443(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 O7 1.378(4) . ?
C73 C82 1.378(5) . ?
C73 C74 1.412(4) . ?
C74 C75 1.364(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.410(5) . ?
C75 H75 0.9300 . ?
C76 C77 1.409(5) . ?
C76 C81 1.432(4) . ?
C77 C78 1.344(6) . ?
C77 H77 0.9300 . ?
C78 C79 1.409(5) . ?
C78 H78 0.9300 . ?
C79 C80 1.373(5) . ?
C79 H79 0.9300 . ?
C80 C81 1.411(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.427(5) . ?
C82 C83 1.497(4) . ?
C83 C92 1.380(4) . ?
C83 C84 1.419(4) . ?
C84 C85 1.410(4) . ?
C84 C89 1.435(4) . ?
C85 C86 1.362(5) . ?
C85 H85 0.9300 . ?
C86 C87 1.410(5) . ?
C86 H86 0.9300 . ?
C87 C88 1.345(5) . ?
C87 H87 0.9300 . ?
C88 C89 1.427(4) . ?
C88 H88 0.9300 . ?
C89 C90 1.403(4) . ?
C90 C91 1.363(4) . ?
C90 H90 0.9300 . ?
C91 C92 1.418(4) . ?
C91 H91 0.9300 . ?
C92 O8 1.366(4) . ?
C93 O8 1.443(3) . ?
C93 C94 1.488(5) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 C95 1.326(5) . ?
C94 H94 0.9300 . ?
C95 C96 1.493(5) . ?
C95 H95 0.9300 . ?
C96 O5 1.423(4) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 C98 1.213(6) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 O10 1.319(5) . ?
C98 O9 1.517(7) . ?
C99 O10 1.452(7) . ?
C99 C100 1.539(8) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 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
O1 C1 C2 C3 179.0(3) . . . . ?
C10 C1 C2 C3 0.3(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 -178.0(3) . . . . ?
C2 C3 C4 C9 0.8(4) . . . . ?
C3 C4 C5 C6 178.8(3) . . . . ?
C9 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C5 C6 C7 C8 -0.8(6) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C7 C8 C9 C10 -177.7(3) . . . . ?
C7 C8 C9 C4 1.2(5) . . . . ?
C3 C4 C9 C8 -179.9(3) . . . . ?
C5 C4 C9 C8 -1.1(4) . . . . ?
C3 C4 C9 C10 -1.1(4) . . . . ?
C5 C4 C9 C10 177.8(3) . . . . ?
O1 C1 C10 C9 -179.3(2) . . . . ?
C2 C1 C10 C9 -0.6(4) . . . . ?
O1 C1 C10 C11 -2.6(4) . . . . ?
C2 C1 C10 C11 176.1(2) . . . . ?
C8 C9 C10 C1 179.8(3) . . . . ?
C4 C9 C10 C1 1.0(4) . . . . ?
C8 C9 C10 C11 3.2(4) . . . . ?
C4 C9 C10 C11 -175.7(2) . . . . ?
C1 C10 C11 C20 74.4(3) . . . . ?
C9 C10 C11 C20 -109.0(3) . . . . ?
C1 C10 C11 C12 -102.1(3) . . . . ?
C9 C10 C11 C12 74.5(3) . . . . ?
C20 C11 C12 C13 179.0(2) . . . . ?
C10 C11 C12 C13 -4.4(4) . . . . ?
C20 C11 C12 C17 -1.5(4) . . . . ?
C10 C11 C12 C17 175.0(2) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
C17 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 1.8(4) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C16 C17 C18 -179.9(3) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
C13 C12 C17 C18 -179.1(2) . . . . ?
C11 C12 C17 C18 1.4(4) . . . . ?
C13 C12 C17 C16 1.1(4) . . . . ?
C11 C12 C17 C16 -178.4(2) . . . . ?
C16 C17 C18 C19 179.2(3) . . . . ?
C12 C17 C18 C19 -0.6(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C12 C11 C20 O2 179.9(2) . . . . ?
C10 C11 C20 O2 3.4(4) . . . . ?
C12 C11 C20 C19 0.8(4) . . . . ?
C10 C11 C20 C19 -175.7(3) . . . . ?
C18 C19 C20 C11 0.0(4) . . . . ?
C18 C19 C20 O2 -179.0(3) . . . . ?
O2 C21 C22 C23 127.6(5) . . . . ?
C21 C22 C23 C24 176.6(5) . . . . ?
C22 C23 C24 O3 0.4(8) . . . . ?
C34 C25 C26 C27 1.6(5) . . . . ?
O3 C25 C26 C27 -176.7(4) . . . . ?
C25 C26 C27 C28 0.8(6) . . . . ?
C26 C27 C28 C33 -2.3(6) . . . . ?
C26 C27 C28 C29 177.0(4) . . . . ?
C27 C28 C29 C30 178.7(5) . . . . ?
C33 C28 C29 C30 -2.0(6) . . . . ?
C28 C29 C30 C31 2.4(8) . . . . ?
C29 C30 C31 C32 -1.5(8) . . . . ?
C30 C31 C32 C33 0.1(7) . . . . ?
C31 C32 C33 C28 0.2(5) . . . . ?
C31 C32 C33 C34 178.7(3) . . . . ?
C27 C28 C33 C32 180.0(3) . . . . ?
C29 C28 C33 C32 0.6(5) . . . . ?
C27 C28 C33 C34 1.5(5) . . . . ?
C29 C28 C33 C34 -177.9(3) . . . . ?
O3 C25 C34 C33 176.1(3) . . . . ?
C26 C25 C34 C33 -2.4(5) . . . . ?
O3 C25 C34 C35 -1.4(5) . . . . ?
C26 C25 C34 C35 -179.9(3) . . . . ?
C32 C33 C34 C25 -177.6(3) . . . . ?
C28 C33 C34 C25 0.9(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C28 C33 C34 C35 178.4(3) . . . . ?
C25 C34 C35 C44 90.7(4) . . . . ?
C33 C34 C35 C44 -86.8(4) . . . . ?
C25 C34 C35 C36 -88.4(4) . . . . ?
C33 C34 C35 C36 94.1(4) . . . . ?
C44 C35 C36 C37 175.4(3) . . . . ?
C34 C35 C36 C37 -5.5(5) . . . . ?
C44 C35 C36 C41 -2.6(4) . . . . ?
C34 C35 C36 C41 176.5(3) . . . . ?
C35 C36 C37 C38 -178.4(3) . . . . ?
C41 C36 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C39 -1.6(4) . . . . ?
C37 C38 C39 C40 2.3(4) . . . . ?
C38 C39 C40 C41 -0.9(4) . . . . ?
C39 C40 C41 C42 178.2(3) . . . . ?
C39 C40 C41 C36 -1.1(4) . . . . ?
C37 C36 C41 C40 1.7(4) . . . . ?
C35 C36 C41 C40 179.8(3) . . . . ?
C37 C36 C41 C42 -177.6(3) . . . . ?
C35 C36 C41 C42 0.5(4) . . . . ?
C40 C41 C42 C43 -178.1(3) . . . . ?
C36 C41 C42 C43 1.2(4) . . . . ?
C41 C42 C43 C44 -0.8(5) . . . . ?
C36 C35 C44 O4 -177.0(3) . . . . ?
C34 C35 C44 O4 4.0(5) . . . . ?
C36 C35 C44 C43 3.0(5) . . . . ?
C34 C35 C44 C43 -176.1(3) . . . . ?
C42 C43 C44 O4 178.6(3) . . . . ?
C42 C43 C44 C35 -1.3(5) . . . . ?
O4 C45 C46 C47 117.6(3) . . . . ?
C45 C46 C47 C48 179.1(3) . . . . ?
C46 C47 C48 O1 -1.7(4) . . . . ?
O5 C49 C50 C51 -178.1(3) . . . . ?
C58 C49 C50 C51 0.3(4) . . . . ?
C49 C50 C51 C52 -0.4(5) . . . . ?
C50 C51 C52 C53 179.8(3) . . . . ?
C50 C51 C52 C57 0.0(4) . . . . ?
C51 C52 C53 C54 -179.6(3) . . . . ?
C57 C52 C53 C54 0.3(4) . . . . ?
C52 C53 C54 C55 -1.0(5) . . . . ?
C53 C54 C55 C56 0.7(5) . . . . ?
C54 C55 C56 C57 0.4(5) . . . . ?
C55 C56 C57 C58 178.9(3) . . . . ?
C55 C56 C57 C52 -1.2(4) . . . . ?
C51 C52 C57 C56 -179.4(3) . . . . ?
C53 C52 C57 C56 0.8(4) . . . . ?
C51 C52 C57 C58 0.6(4) . . . . ?
C53 C52 C57 C58 -179.3(2) . . . . ?
O5 C49 C58 C57 178.8(2) . . . . ?
C50 C49 C58 C57 0.3(4) . . . . ?
O5 C49 C58 C59 -0.2(4) . . . . ?
C50 C49 C58 C59 -178.8(3) . . . . ?
C56 C57 C58 C49 179.3(3) . . . . ?
C52 C57 C58 C49 -0.7(4) . . . . ?
C56 C57 C58 C59 -1.8(4) . . . . ?
C52 C57 C58 C59 178.3(2) . . . . ?
C49 C58 C59 C68 95.4(3) . . . . ?
C57 C58 C59 C68 -83.6(3) . . . . ?
C49 C58 C59 C60 -82.0(3) . . . . ?
C57 C58 C59 C60 99.0(3) . . . . ?
C68 C59 C60 C61 -178.6(3) . . . . ?
C58 C59 C60 C61 -1.1(4) . . . . ?
C68 C59 C60 C65 0.3(4) . . . . ?
C58 C59 C60 C65 177.7(3) . . . . ?
C59 C60 C61 C62 178.3(3) . . . . ?
C65 C60 C61 C62 -0.6(5) . . . . ?
C60 C61 C62 C63 0.7(5) . . . . ?
C61 C62 C63 C64 -0.2(6) . . . . ?
C62 C63 C64 C65 -0.6(6) . . . . ?
C63 C64 C65 C66 -177.9(3) . . . . ?
C63 C64 C65 C60 0.7(5) . . . . ?
C61 C60 C65 C64 -0.2(4) . . . . ?
C59 C60 C65 C64 -179.1(3) . . . . ?
C61 C60 C65 C66 178.5(3) . . . . ?
C59 C60 C65 C66 -0.4(4) . . . . ?
C64 C65 C66 C67 178.9(3) . . . . ?
C60 C65 C66 C67 0.3(5) . . . . ?
C65 C66 C67 C68 -0.1(5) . . . . ?
C60 C59 C68 O6 179.2(3) . . . . ?
C58 C59 C68 O6 1.7(4) . . . . ?
C60 C59 C68 C67 -0.2(4) . . . . ?
C58 C59 C68 C67 -177.7(3) . . . . ?
C66 C67 C68 O6 -179.2(3) . . . . ?
C66 C67 C68 C59 0.1(5) . . . . ?
O6 C69 C70 C71 4.3(5) . . . . ?
C69 C70 C71 C72 177.7(3) . . . . ?
C70 C71 C72 O7 126.3(3) . . . . ?
O7 C73 C74 C75 176.5(3) . . . . ?
C82 C73 C74 C75 -2.9(5) . . . . ?
C73 C74 C75 C76 0.7(5) . . . . ?
C74 C75 C76 C77 -175.0(3) . . . . ?
C74 C75 C76 C81 2.2(4) . . . . ?
C75 C76 C77 C78 179.9(3) . . . . ?
C81 C76 C77 C78 2.8(5) . . . . ?
C76 C77 C78 C79 -0.1(6) . . . . ?
C77 C78 C79 C80 -1.1(6) . . . . ?
C78 C79 C80 C81 -0.4(5) . . . . ?
C79 C80 C81 C82 -175.4(3) . . . . ?
C79 C80 C81 C76 3.0(4) . . . . ?
C77 C76 C81 C80 -4.1(4) . . . . ?
C75 C76 C81 C80 178.6(3) . . . . ?
C77 C76 C81 C82 174.3(3) . . . . ?
C75 C76 C81 C82 -3.0(4) . . . . ?
O7 C73 C82 C81 -177.3(2) . . . . ?
C74 C73 C82 C81 2.1(4) . . . . ?
O7 C73 C82 C83 1.6(4) . . . . ?
C74 C73 C82 C83 -178.9(3) . . . . ?
C80 C81 C82 C73 179.2(3) . . . . ?
C76 C81 C82 C73 0.8(4) . . . . ?
C80 C81 C82 C83 0.2(4) . . . . ?
C76 C81 C82 C83 -178.2(2) . . . . ?
C73 C82 C83 C92 74.6(4) . . . . ?
C81 C82 C83 C92 -106.4(3) . . . . ?
C73 C82 C83 C84 -109.4(3) . . . . ?
C81 C82 C83 C84 69.6(4) . . . . ?
C92 C83 C84 C85 -177.8(3) . . . . ?
C82 C83 C84 C85 6.1(5) . . . . ?
C92 C83 C84 C89 2.7(4) . . . . ?
C82 C83 C84 C89 -173.4(3) . . . . ?
C83 C84 C85 C86 -177.7(4) . . . . ?
C89 C84 C85 C86 1.8(6) . . . . ?
C84 C85 C86 C87 -0.1(7) . . . . ?
C85 C86 C87 C88 -1.3(7) . . . . ?
C86 C87 C88 C89 0.9(6) . . . . ?
C87 C88 C89 C90 179.8(3) . . . . ?
C87 C88 C89 C84 0.8(5) . . . . ?
C85 C84 C89 C90 178.8(3) . . . . ?
C83 C84 C89 C90 -1.7(4) . . . . ?
C85 C84 C89 C88 -2.1(4) . . . . ?
C83 C84 C89 C88 177.4(3) . . . . ?
C88 C89 C90 C91 -179.5(3) . . . . ?
C84 C89 C90 C91 -0.5(4) . . . . ?
C89 C90 C91 C92 1.6(4) . . . . ?
C84 C83 C92 O8 -179.0(3) . . . . ?
C82 C83 C92 O8 -2.9(4) . . . . ?
C84 C83 C92 C91 -1.6(4) . . . . ?
C82 C83 C92 C91 174.5(3) . . . . ?
C90 C91 C92 O8 176.6(3) . . . . ?
C90 C91 C92 C83 -0.5(4) . . . . ?
O8 C93 C94 C95 121.9(3) . . . . ?
C93 C94 C95 C96 -178.6(3) . . . . ?
C94 C95 C96 O5 1.8(5) . . . . ?
C10 C1 O1 C48 175.3(2) . . . . ?
C2 C1 O1 C48 -3.4(4) . . . . ?
C47 C48 O1 C1 -176.1(2) . . . . ?
C11 C20 O2 C21 162.8(3) . . . . ?
C19 C20 O2 C21 -18.1(5) . . . . ?
C22 C21 O2 C20 89.7(4) . . . . ?
C34 C25 O3 C24 179.8(4) . . . . ?
C26 C25 O3 C24 -1.7(6) . . . . ?
C23 C24 O3 C25 160.3(4) . . . . ?
C35 C44 O4 C45 173.3(3) . . . . ?
C43 C44 O4 C45 -6.6(5) . . . . ?
C46 C45 O4 C44 88.2(3) . . . . ?
C58 C49 O5 C96 173.7(3) . . . . ?
C50 C49 O5 C96 -7.8(4) . . . . ?
C95 C96 O5 C49 77.2(4) . . . . ?
C59 C68 O6 C69 -171.4(3) . . . . ?
C67 C68 O6 C69 7.9(4) . . . . ?
C70 C69 O6 C68 175.1(3) . . . . ?
C82 C73 O7 C72 178.1(3) . . . . ?
C74 C73 O7 C72 -1.3(5) . . . . ?
C71 C72 O7 C73 80.7(4) . . . . ?
C83 C92 O8 C93 -174.3(3) . . . . ?
C91 C92 O8 C93 8.4(4) . . . . ?
C94 C93 O8 C92 177.5(2) . . . . ?
C97 C98 O10 C99 3.1(6) . . . . ?
O9 C98 O10 C99 -178.1(4) . . . . ?
C100 C99 O10 C98 -86.5(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653303
