#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/19/8101951.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_8101951
loop_
_publ_author_name
'Shi, J.'
'Zhang, Z.-T.'
_publ_section_title
;
Crystal structure of 1-[2,4,6-tris(benzoyloxy)phenyl]ethanone, C₂₉H₂₀O₇
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              176
_journal_page_last               178
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C29 H20 O7'
_chemical_formula_sum            'C29 H20 O7'
_chemical_formula_weight         480.45
_chemical_name_systematic
; 
 1-[2,4,6-tris(benzoyloxy)phenyl]ethanone
;
_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                 96.732(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.583(4)
_cell_length_b                   25.297(12)
_cell_length_c                   19.975(9)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.463
_cell_measurement_theta_min      2.402
_cell_volume                     4809(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.1226
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25093
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.2147
_refine_ls_R_factor_gt           0.0709
_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)+(0.0621P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                2882
_reflns_number_total             8490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1754.cff
_cod_data_source_block           050102a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101951
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.1449(4) 0.07956(14) 0.46507(19) 0.1024(13) Uani 1 4 e d . . .
O2 O 0.1665(4) 0.10335(12) 0.38466(15) 0.0710(9) Uani 1 4 e d . . .
O3 O 0.3723(4) 0.14387(14) 0.41143(19) 0.0963(12) Uani 1 4 e d . . .
O4 O 0.0810(3) 0.28179(12) 0.32536(15) 0.0697(9) Uani 1 4 e d . . .
O5 O -0.1297(4) 0.31959(16) 0.30547(19) 0.1146(15) Uani 1 4 e d . . .
O6 O -0.1951(3) 0.19733(12) 0.47864(16) 0.0707(9) Uani 1 4 e d . . .
O7 O -0.0597(4) 0.17649(15) 0.57465(18) 0.0992(13) Uani 1 4 e d . . .
O8 O 0.3970(5) 0.42827(16) 0.5301(2) 0.1367(18) Uani 1 4 e d . . .
O9 O 0.2804(5) 0.31800(14) 0.4991(2) 0.1026(14) Uani 1 4 e d . . .
O10 O 0.1106(4) 0.36432(18) 0.4430(2) 0.1181(15) Uani 1 4 e d . . .
O11 O 0.5654(3) 0.23633(12) 0.35216(16) 0.0663(9) Uani 1 4 e d . . .
O12 O 0.3824(4) 0.23402(13) 0.27282(16) 0.0775(10) Uani 1 4 e d . . .
O13 O 0.5808(5) 0.42429(17) 0.3719(3) 0.1160(16) Uani 1 4 e d . . .
O14 O 0.7408(6) 0.4209(2) 0.4555(3) 0.170(2) Uani 1 4 e d . . .
C1 C -0.0047(5) 0.14925(19) 0.4359(2) 0.0589(12) Uani 1 4 e d . . .
C2 C 0.0943(5) 0.1508(2) 0.3922(2) 0.0612(13) Uani 1 4 e d . . .
C3 C 0.1169(5) 0.1940(2) 0.3534(2) 0.0642(13) Uani 1 4 e d . . .
H3 H 0.1828 0.1930 0.3228 0.077 Uiso 1 4 e calc R . .
C4 C 0.0395(5) 0.23886(19) 0.3610(2) 0.0598(12) Uani 1 4 e d . . .
C5 C -0.0601(5) 0.24031(19) 0.4045(2) 0.0617(13) Uani 1 4 e d . . .
H5 H -0.1120 0.2708 0.4098 0.074 Uiso 1 4 e calc R . .
C6 C -0.0811(5) 0.1952(2) 0.4403(2) 0.0593(13) Uani 1 4 e d . . .
C7 C -0.0325(6) 0.0997(2) 0.4746(3) 0.0736(15) Uani 1 4 e d . . .
C8 C 0.0823(6) 0.07761(19) 0.5230(3) 0.0963(17) Uani 1 4 e d . . .
H8A H 0.0491 0.0467 0.5441 0.144 Uiso 1 4 e calc R . .
H8B H 0.1117 0.1036 0.5568 0.144 Uiso 1 4 e calc R . .
H8C H 0.1604 0.0682 0.4993 0.144 Uiso 1 4 e calc R . .
C9 C 0.3079(6) 0.1036(2) 0.3993(2) 0.0653(13) Uani 1 4 e d . . .
C10 C 0.3700(6) 0.05088(19) 0.3991(2) 0.0626(13) Uani 1 4 e d . . .
C11 C 0.2899(6) 0.0064(2) 0.3880(3) 0.0894(17) Uani 1 4 e d . . .
H11 H 0.1927 0.0091 0.3797 0.107 Uiso 1 4 e calc R . .
C12 C 0.3530(9) -0.0422(2) 0.3890(3) 0.119(2) Uani 1 4 e d . . .
H12 H 0.2984 -0.0724 0.3808 0.143 Uiso 1 4 e calc R . .
C13 C 0.4958(9) -0.0466(3) 0.4020(3) 0.117(2) Uani 1 4 e d . . .
H13 H 0.5381 -0.0797 0.4021 0.140 Uiso 1 4 e calc R . .
C14 C 0.5760(7) -0.0027(3) 0.4148(3) 0.0991(19) Uani 1 4 e d . . .
H14 H 0.6729 -0.0055 0.4250 0.119 Uiso 1 4 e calc R . .
C15 C 0.5119(6) 0.0459(2) 0.4124(2) 0.0779(15) Uani 1 4 e d . . .
H15 H 0.5667 0.0761 0.4201 0.094 Uiso 1 4 e calc R . .
C16 C -0.0070(6) 0.3213(2) 0.3026(2) 0.0695(14) Uani 1 4 e d . . .
C17 C 0.0681(6) 0.36530(19) 0.2736(2) 0.0631(13) Uani 1 4 e d . . .
C18 C 0.2080(6) 0.36240(19) 0.2658(2) 0.0712(14) Uani 1 4 e d . . .
H18 H 0.2589 0.3322 0.2794 0.085 Uiso 1 4 e calc R . .
C19 C 0.2733(6) 0.4039(2) 0.2382(2) 0.0845(16) Uani 1 4 e d . . .
H19 H 0.3680 0.4015 0.2325 0.101 Uiso 1 4 e calc R . .
C20 C 0.1996(8) 0.4484(2) 0.2191(3) 0.0988(19) Uani 1 4 e d . . .
H20 H 0.2442 0.4765 0.2003 0.119 Uiso 1 4 e calc R . .
C21 C 0.0626(8) 0.4521(2) 0.2273(3) 0.104(2) Uani 1 4 e d . . .
H21 H 0.0137 0.4829 0.2144 0.125 Uiso 1 4 e calc R . .
C22 C -0.0075(6) 0.4104(2) 0.2547(3) 0.0897(17) Uani 1 4 e d . . .
H22 H -0.1023 0.4129 0.2601 0.108 Uiso 1 4 e calc R . .
C23 C -0.1719(7) 0.18679(19) 0.5461(3) 0.0706(15) Uani 1 4 e d . . .
C24 C -0.3063(7) 0.18888(17) 0.5766(3) 0.0680(14) Uani 1 4 e d . . .
C25 C -0.4324(7) 0.19329(19) 0.5386(3) 0.0800(16) Uani 1 4 e d . . .
H25 H -0.4372 0.1941 0.4918 0.096 Uiso 1 4 e calc R . .
C26 C -0.5550(6) 0.1965(2) 0.5696(3) 0.0957(18) Uani 1 4 e d . . .
H26 H -0.6421 0.1992 0.5438 0.115 Uiso 1 4 e calc R . .
C27 C -0.5453(9) 0.1958(2) 0.6383(4) 0.110(2) Uani 1 4 e d . . .
H27 H -0.6262 0.1993 0.6595 0.131 Uiso 1 4 e calc R . .
C28 C -0.4218(10) 0.1900(2) 0.6753(3) 0.111(3) Uani 1 4 e d . . .
H28 H -0.4182 0.1877 0.7219 0.133 Uiso 1 4 e calc R . .
C29 C -0.2978(7) 0.18730(19) 0.6456(3) 0.0911(18) Uani 1 4 e d . . .
H29 H -0.2113 0.1845 0.6718 0.109 Uiso 1 4 e calc R . .
C30 C 0.4268(5) 0.3743(2) 0.4381(2) 0.0641(14) Uani 1 4 e d . . .
C31 C 0.3707(5) 0.3252(2) 0.4497(2) 0.0671(14) Uani 1 4 e d . . .
C32 C 0.4098(5) 0.27997(19) 0.4201(2) 0.0641(13) Uani 1 4 e d . . .
H32 H 0.3669 0.2479 0.4277 0.077 Uiso 1 4 e calc R . .
C33 C 0.5144(5) 0.2828(2) 0.3787(2) 0.0595(12) Uani 1 4 e d . . .
C34 C 0.5771(5) 0.3295(2) 0.3670(2) 0.0657(14) Uani 1 4 e d . . .
H34 H 0.6507 0.3312 0.3406 0.079 Uiso 1 4 e calc R . .
C35 C 0.5284(5) 0.3735(2) 0.3952(3) 0.0700(14) Uani 1 4 e d . . .
C36 C 0.3830(6) 0.4245(2) 0.4696(3) 0.0834(16) Uani 1 4 e d . . .
C37 C 0.3178(7) 0.4666(2) 0.4269(3) 0.116(2) Uani 1 4 e d . . .
H37A H 0.2953 0.4957 0.4545 0.174 Uiso 1 4 e calc R . .
H37B H 0.2335 0.4536 0.4016 0.174 Uiso 1 4 e calc R . .
H37C H 0.3819 0.4782 0.3964 0.174 Uiso 1 4 e calc R . .
C38 C 0.1588(8) 0.3373(3) 0.4918(3) 0.0940(19) Uani 1 4 e d . . .
C39 C 0.0704(8) 0.3237(2) 0.5479(3) 0.0817(18) Uani 1 4 e d . . .
C40 C 0.1302(7) 0.2997(2) 0.6049(4) 0.0960(19) Uani 1 4 e d . . .
H40 H 0.2252 0.2911 0.6092 0.115 Uiso 1 4 e calc R . .
C41 C 0.0528(10) 0.2881(3) 0.6557(3) 0.123(3) Uani 1 4 e d . . .
H41 H 0.0950 0.2715 0.6944 0.147 Uiso 1 4 e calc R . .
C42 C -0.0834(12) 0.3005(3) 0.6505(5) 0.140(4) Uani 1 4 e d . . .
H42 H -0.1350 0.2930 0.6860 0.168 Uiso 1 4 e calc R . .
C43 C -0.1480(8) 0.3241(3) 0.5930(5) 0.133(3) Uani 1 4 e d . . .
H43 H -0.2434 0.3320 0.5889 0.159 Uiso 1 4 e calc R . .
C44 C -0.0671(9) 0.3361(2) 0.5406(3) 0.104(2) Uani 1 4 e d . . .
H44 H -0.1081 0.3525 0.5014 0.125 Uiso 1 4 e calc R . .
C45 C 0.4909(6) 0.21516(19) 0.2967(3) 0.0595(13) Uani 1 4 e d . . .
C46 C 0.5625(5) 0.16979(18) 0.2708(3) 0.0565(12) Uani 1 4 e d . . .
C47 C 0.6757(6) 0.1464(2) 0.3056(3) 0.0775(15) Uani 1 4 e d . . .
H47 H 0.7113 0.1596 0.3476 0.093 Uiso 1 4 e calc R . .
C48 C 0.7388(6) 0.1033(2) 0.2793(3) 0.1030(19) Uani 1 4 e d . . .
H48 H 0.8155 0.0872 0.3039 0.124 Uiso 1 4 e calc R . .
C49 C 0.6887(7) 0.0846(2) 0.2176(3) 0.0927(18) Uani 1 4 e d . . .
H49 H 0.7316 0.0558 0.1996 0.111 Uiso 1 4 e calc R . .
C50 C 0.5765(7) 0.1079(3) 0.1821(3) 0.0999(19) Uani 1 4 e d . . .
H50 H 0.5431 0.0956 0.1394 0.120 Uiso 1 4 e calc R . .
C51 C 0.5117(5) 0.1500(2) 0.2094(3) 0.0844(16) Uani 1 4 e d . . .
H51 H 0.4324 0.1651 0.1856 0.101 Uiso 1 4 e calc R . .
C52 C 0.6805(10) 0.4347(4) 0.4026(3) 0.138(4) Uani 1 4 e d . . .
C53 C 0.7654(10) 0.4838(2) 0.3715(5) 0.096(2) Uani 1 4 e d . . .
C54 C 0.7044(7) 0.5084(3) 0.3191(5) 0.120(2) Uani 1 4 e d . . .
H54 H 0.6162 0.4976 0.2995 0.143 Uiso 1 4 e calc R . .
C55 C 0.7694(12) 0.5495(4) 0.2930(4) 0.139(3) Uani 1 4 e d . . .
H55 H 0.7259 0.5666 0.2549 0.167 Uiso 1 4 e calc R . .
C56 C 0.8956(14) 0.5664(3) 0.3210(7) 0.154(5) Uani 1 4 e d . . .
H56 H 0.9408 0.5944 0.3024 0.185 Uiso 1 4 e calc R . .
C57 C 0.9564(9) 0.5409(4) 0.3783(7) 0.163(4) Uani 1 4 e d . . .
H57 H 1.0418 0.5526 0.4001 0.196 Uiso 1 4 e calc R . .
C58 C 0.8903(11) 0.4981(4) 0.4029(4) 0.126(3) Uani 1 4 e d . . .
H58 H 0.9314 0.4797 0.4404 0.151 Uiso 1 4 e 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C9 O2 C2 117.9(4) . . ?
C16 O4 C4 123.2(4) . . ?
C23 O6 C6 118.8(4) . . ?
C38 O9 C31 120.6(5) . . ?
C45 O11 C33 117.8(4) . . ?
C52 O13 C35 109.6(7) . . ?
C2 C1 C6 115.5(5) . . ?
C2 C1 C7 122.0(5) . . ?
C6 C1 C7 122.5(4) . . ?
C1 C2 C3 123.6(5) . . ?
C1 C2 O2 115.6(5) . . ?
C3 C2 O2 120.6(4) . . ?
C2 C3 C4 118.2(4) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 O4 124.9(5) . . ?
C3 C4 O4 113.6(4) . . ?
C4 C5 C6 117.7(5) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C5 C6 C1 123.7(4) . . ?
C5 C6 O6 114.9(4) . . ?
C1 C6 O6 121.3(4) . . ?
O1 C7 C8 122.2(5) . . ?
O1 C7 C1 119.0(5) . . ?
C8 C7 C1 118.9(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 O2 121.6(5) . . ?
O3 C9 C10 125.1(5) . . ?
O2 C9 C10 113.3(5) . . ?
C15 C10 C11 119.1(5) . . ?
C15 C10 C9 118.9(5) . . ?
C11 C10 C9 122.0(5) . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.1(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.0(6) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C10 C15 C14 121.5(5) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
O5 C16 O4 122.8(5) . . ?
O5 C16 C17 125.2(5) . . ?
O4 C16 C17 112.0(5) . . ?
C18 C17 C22 120.2(5) . . ?
C18 C17 C16 122.1(5) . . ?
C22 C17 C16 117.7(5) . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 118.1(5) . . ?
C17 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
O7 C23 O6 123.4(5) . . ?
O7 C23 C24 126.2(5) . . ?
O6 C23 C24 110.4(5) . . ?
C25 C24 C29 120.7(5) . . ?
C25 C24 C23 122.2(5) . . ?
C29 C24 C23 117.2(6) . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C26 120.8(7) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 121.2(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 118.3(6) . . ?
C24 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C35 C30 C31 114.2(5) . . ?
C35 C30 C36 122.0(5) . . ?
C31 C30 C36 123.8(5) . . ?
C32 C31 C30 123.4(4) . . ?
C32 C31 O9 115.0(5) . . ?
C30 C31 O9 121.3(5) . . ?
C31 C32 C33 118.4(5) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 121.2(5) . . ?
C34 C33 O11 118.9(4) . . ?
C32 C33 O11 119.6(5) . . ?
C35 C34 C33 117.5(4) . . ?
C35 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
C34 C35 C30 125.2(5) . . ?
C34 C35 O13 116.0(5) . . ?
C30 C35 O13 118.5(5) . . ?
O8 C36 C37 121.3(5) . . ?
O8 C36 C30 119.0(6) . . ?
C37 C36 C30 119.6(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O10 C38 O9 124.3(6) . . ?
O10 C38 C39 121.2(7) . . ?
O9 C38 C39 114.5(6) . . ?
C44 C39 C40 120.6(6) . . ?
C44 C39 C38 119.3(7) . . ?
C40 C39 C38 120.1(7) . . ?
C39 C40 C41 120.6(7) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 120.5(9) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.4(9) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 118.8(8) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C39 C44 C43 119.1(7) . . ?
C39 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
O12 C45 O11 121.3(5) . . ?
O12 C45 C46 126.5(5) . . ?
O11 C45 C46 112.1(5) . . ?
C47 C46 C51 118.8(5) . . ?
C47 C46 C45 122.8(5) . . ?
C51 C46 C45 118.4(5) . . ?
C46 C47 C48 120.7(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 119.8(6) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 120.0(6) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 119.8(6) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C46 C51 C50 120.7(5) . . ?
C46 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
O13 C52 O14 136.0(12) . . ?
O13 C52 C53 113.8(8) . . ?
O14 C52 C53 110.1(9) . . ?
C54 C53 C58 122.9(8) . . ?
C54 C53 C52 118.1(10) . . ?
C58 C53 C52 118.9(9) . . ?
C53 C54 C55 119.8(8) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 121.3(9) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 118.0(9) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
C58 C57 C56 119.8(9) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C53 C58 C57 118.2(9) . . ?
C53 C58 H58 120.9 . . ?
C57 C58 H58 120.9 . . ?
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 C7 1.187(5) . ?
O2 C9 1.353(5) . ?
O2 C2 1.403(5) . ?
O3 C9 1.202(5) . ?
O4 C16 1.351(5) . ?
O4 C4 1.383(5) . ?
O5 C16 1.185(5) . ?
O6 C23 1.367(5) . ?
O6 C6 1.406(5) . ?
O7 C23 1.185(6) . ?
O8 C36 1.202(5) . ?
O9 C38 1.257(7) . ?
O9 C31 1.398(5) . ?
O10 C38 1.233(6) . ?
O11 C45 1.355(5) . ?
O11 C33 1.402(5) . ?
O12 C45 1.192(5) . ?
O13 C52 1.105(9) . ?
O13 C35 1.474(6) . ?
O14 C52 1.194(7) . ?
C1 C2 1.363(6) . ?
C1 C6 1.381(6) . ?
C1 C7 1.513(6) . ?
C2 C3 1.372(6) . ?
C3 C4 1.373(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(5) . ?
C5 C6 1.375(6) . ?
C5 H5 0.9300 . ?
C7 C8 1.485(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.459(6) . ?
C10 C15 1.360(6) . ?
C10 C11 1.365(6) . ?
C11 C12 1.370(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.357(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.480(6) . ?
C17 C18 1.370(6) . ?
C17 C22 1.380(6) . ?
C18 C19 1.370(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.361(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.345(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.489(7) . ?
C24 C25 1.354(6) . ?
C24 C29 1.371(6) . ?
C25 C26 1.392(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.327(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.391(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.371(6) . ?
C30 C31 1.385(6) . ?
C30 C36 1.499(6) . ?
C31 C32 1.360(6) . ?
C32 C33 1.374(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.357(6) . ?
C34 C35 1.356(6) . ?
C34 H34 0.9300 . ?
C36 C37 1.459(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.522(8) . ?
C39 C44 1.346(7) . ?
C39 C40 1.356(7) . ?
C40 C41 1.357(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.334(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.376(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.407(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.462(6) . ?
C46 C47 1.353(6) . ?
C46 C51 1.361(6) . ?
C47 C48 1.380(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.355(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.352(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.376(7) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.646(11) . ?
C53 C54 1.297(9) . ?
C53 C58 1.334(9) . ?
C54 C55 1.349(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.340(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.382(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.373(11) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
