#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/48/4024878.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_4024878
loop_
_publ_author_name
'Qi-Fang Wang'
'Hong Hou'
'Li Hui'
'Chao-Guo Yan'
_publ_contact_author_address
;
      College of Chemistry & Chemical Engineering
      Yangzhou University
      Yangzhou 225002, 
      P.R. China
;
_publ_contact_author_email       cgyan@yzu.edu.cn
_publ_contact_author_fax         +86-514-7975590-8401
_publ_contact_author_name        'Chao Guo Yan'
_publ_contact_author_phone       +86-514-7975531
_publ_section_title
;
Diastereoselective Synthesis oftrans-2,3-Dihydrofurans with Pyridinium
Ylide Assisted Tandem Reaction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7403
_journal_page_last               7406
_journal_paper_doi               10.1021/jo901379h
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C24 H16 O4 '
_chemical_formula_sum            'C24 H16 O4'
_chemical_formula_weight         368.37
_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                 115.585(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   16.693(2)
_cell_length_b                   19.397(3)
_cell_length_c                   18.801(2)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.6
_cell_volume                     5490.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47311
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0932P)²+0.3760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                7846
_reflns_number_total             12811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901379h_si_001_4.cif
_cod_data_source_block           huili0900601_0m
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H16 O4 '
_cod_database_code               4024878
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 0.94761(12) 0.57338(9) 0.22315(10) 0.0437(4) Uani 1 1 d . . .
C2 C 0.95908(14) 0.52594(10) 0.28215(12) 0.0558(5) Uani 1 1 d . . .
H2 H 0.9293 0.4839 0.2701 0.067 Uiso 1 1 calc R . .
C3 C 1.01550(14) 0.54251(11) 0.35879(12) 0.0612(6) Uani 1 1 d . . .
H3 H 1.0233 0.5111 0.3987 0.073 Uiso 1 1 calc R . .
C4 C 1.06104(14) 0.60445(11) 0.37832(12) 0.0590(5) Uani 1 1 d . . .
H4 H 1.0988 0.6143 0.4306 0.071 Uiso 1 1 calc R . .
C5 C 1.05017(12) 0.65163(10) 0.31981(10) 0.0490(4) Uani 1 1 d . . .
H5 H 1.0805 0.6934 0.3325 0.059 Uiso 1 1 calc R . .
C6 C 0.99322(11) 0.63619(9) 0.24135(10) 0.0409(4) Uani 1 1 d . . .
C7 C 0.97489(11) 0.68022(8) 0.17499(10) 0.0388(4) Uani 1 1 d . . .
C8 C 0.87025(12) 0.59958(9) 0.08325(10) 0.0431(4) Uani 1 1 d . . .
C9 C 0.91695(11) 0.66376(9) 0.10099(10) 0.0391(4) Uani 1 1 d . . .
C10 C 0.91382(11) 0.72026(9) 0.04495(9) 0.0393(4) Uani 1 1 d . . .
H10 H 0.8523 0.7359 0.0157 0.047 Uiso 1 1 calc R . .
C11 C 0.95131(12) 0.70098(9) -0.01293(10) 0.0430(4) Uani 1 1 d . . .
C12 C 1.02223(13) 0.65637(12) 0.00728(12) 0.0572(5) Uani 1 1 d . . .
H12 H 1.0483 0.6373 0.0576 0.069 Uiso 1 1 calc R . .
C13 C 1.05472(15) 0.63995(14) -0.04729(14) 0.0744(7) Uani 1 1 d . . .
H13 H 1.1027 0.6100 -0.0331 0.089 Uiso 1 1 calc R . .
C14 C 1.01697(17) 0.66727(14) -0.12185(14) 0.0734(7) Uani 1 1 d . . .
H14 H 1.0393 0.6561 -0.1580 0.088 Uiso 1 1 calc R . .
C15 C 0.94633(18) 0.71102(13) -0.14256(13) 0.0714(7) Uani 1 1 d . . .
H15 H 0.9202 0.7295 -0.1932 0.086 Uiso 1 1 calc R . .
C16 C 0.91361(15) 0.72799(11) -0.08881(11) 0.0570(5) Uani 1 1 d . . .
H16 H 0.8656 0.7580 -0.1036 0.068 Uiso 1 1 calc R . .
C17 C 0.96831(12) 0.77711(9) 0.10717(9) 0.0420(4) Uani 1 1 d . . .
H17 H 1.0100 0.8006 0.0913 0.050 Uiso 1 1 calc R . .
C18 C 0.90413(13) 0.82850(9) 0.11652(10) 0.0467(4) Uani 1 1 d . . .
C19 C 0.86342(13) 0.88294(9) 0.05554(10) 0.0464(4) Uani 1 1 d . . .
C20 C 0.88837(14) 0.89457(10) -0.00506(11) 0.0538(5) Uani 1 1 d . . .
H20 H 0.9320 0.8673 -0.0092 0.065 Uiso 1 1 calc R . .
C21 C 0.84832(16) 0.94674(12) -0.05948(12) 0.0686(6) Uani 1 1 d . . .
H21 H 0.8648 0.9539 -0.1003 0.082 Uiso 1 1 calc R . .
C22 C 0.78451(17) 0.98786(13) -0.05339(14) 0.0755(7) Uani 1 1 d . . .
H22 H 0.7587 1.0233 -0.0894 0.091 Uiso 1 1 calc R . .
C23 C 0.75883(16) 0.97653(12) 0.00601(15) 0.0724(6) Uani 1 1 d . . .
H23 H 0.7151 1.0040 0.0097 0.087 Uiso 1 1 calc R . .
C24 C 0.79767(14) 0.92442(11) 0.06031(12) 0.0586(5) Uani 1 1 d . . .
H24 H 0.7798 0.9170 0.1002 0.070 Uiso 1 1 calc R . .
C25 C 0.28223(12) 0.88398(9) 0.41346(11) 0.0452(4) Uani 1 1 d . . .
C26 C 0.29557(14) 0.92936(10) 0.47412(12) 0.0550(5) Uani 1 1 d . . .
H26 H 0.2579 0.9668 0.4662 0.066 Uiso 1 1 calc R . .
C27 C 0.36566(15) 0.91822(11) 0.54657(12) 0.0588(5) Uani 1 1 d . . .
H27 H 0.3753 0.9487 0.5877 0.071 Uiso 1 1 calc R . .
C28 C 0.42238(14) 0.86215(11) 0.55947(11) 0.0568(5) Uani 1 1 d . . .
H28 H 0.4691 0.8553 0.6090 0.068 Uiso 1 1 calc R . .
C29 C 0.40936(12) 0.81671(10) 0.49886(10) 0.0493(4) Uani 1 1 d . . .
H29 H 0.4470 0.7791 0.5074 0.059 Uiso 1 1 calc R . .
C30 C 0.33931(11) 0.82768(9) 0.42461(10) 0.0417(4) Uani 1 1 d . . .
C31 C 0.31754(11) 0.78566(9) 0.35627(10) 0.0414(4) Uani 1 1 d . . .
C32 C 0.24769(11) 0.79783(9) 0.28654(10) 0.0430(4) Uani 1 1 d . . .
C33 C 0.19142(12) 0.85623(10) 0.27512(11) 0.0487(4) Uani 1 1 d . . .
C34 C 0.34035(14) 0.82695(11) 0.18524(12) 0.0580(5) Uani 1 1 d . . .
H34 H 0.3703 0.8412 0.2374 0.070 Uiso 1 1 calc R . .
C35 C 0.36325(17) 0.85399(13) 0.12830(14) 0.0740(6) Uani 1 1 d . . .
H35 H 0.4086 0.8865 0.1430 0.089 Uiso 1 1 calc R . .
C36 C 0.32103(19) 0.83417(14) 0.05142(14) 0.0779(7) Uani 1 1 d . . .
H36 H 0.3377 0.8525 0.0141 0.094 Uiso 1 1 calc R . .
C37 C 0.25364(19) 0.78690(15) 0.02980(13) 0.0799(8) Uani 1 1 d . . .
H37 H 0.2239 0.7733 -0.0226 0.096 Uiso 1 1 calc R . .
C38 C 0.22962(15) 0.75935(12) 0.08581(11) 0.0647(6) Uani 1 1 d . . .
H38 H 0.1838 0.7273 0.0705 0.078 Uiso 1 1 calc R . .
C39 C 0.27297(12) 0.77883(9) 0.16451(10) 0.0450(4) Uani 1 1 d . . .
C40 C 0.24720(11) 0.74703(9) 0.22567(10) 0.0438(4) Uani 1 1 d . . .
H40 H 0.1887 0.7252 0.1995 0.053 Uiso 1 1 calc R . .
C41 C 0.31636(11) 0.69430(9) 0.28261(10) 0.0426(4) Uani 1 1 d . . .
H41 H 0.3553 0.6774 0.2596 0.051 Uiso 1 1 calc R . .
C42 C 0.26969(12) 0.63403(10) 0.30167(10) 0.0462(4) Uani 1 1 d . . .
C43 C 0.22448(12) 0.58164(9) 0.23963(10) 0.0428(4) Uani 1 1 d . . .
C44 C 0.16583(14) 0.53636(10) 0.24994(12) 0.0552(5) Uani 1 1 d . . .
H44 H 0.1571 0.5388 0.2955 0.066 Uiso 1 1 calc R . .
C45 C 0.12057(15) 0.48791(11) 0.19317(14) 0.0694(6) Uani 1 1 d . . .
H45 H 0.0800 0.4588 0.1998 0.083 Uiso 1 1 calc R . .
C46 C 0.13506(15) 0.48243(11) 0.12708(14) 0.0688(6) Uani 1 1 d . . .
H46 H 0.1049 0.4493 0.0892 0.083 Uiso 1 1 calc R . .
C47 C 0.19427(16) 0.52597(11) 0.11666(12) 0.0637(6) Uani 1 1 d . . .
H47 H 0.2047 0.5217 0.0721 0.076 Uiso 1 1 calc R . .
C48 C 0.23822(13) 0.57601(10) 0.17215(11) 0.0522(5) Uani 1 1 d . . .
H48 H 0.2771 0.6060 0.1643 0.063 Uiso 1 1 calc R . .
C49 C 0.37203(12) 0.09202(9) 0.43311(10) 0.0447(4) Uani 1 1 d . . .
C50 C 0.35826(14) 0.04706(11) 0.37139(12) 0.0579(5) Uani 1 1 d . . .
H50 H 0.3896 0.0058 0.3802 0.069 Uiso 1 1 calc R . .
C51 C 0.29694(16) 0.06514(13) 0.29664(12) 0.0655(6) Uani 1 1 d . . .
H51 H 0.2874 0.0356 0.2548 0.079 Uiso 1 1 calc R . .
C52 C 0.24919(15) 0.12618(12) 0.28217(12) 0.0611(6) Uani 1 1 d . . .
H52 H 0.2076 0.1368 0.2313 0.073 Uiso 1 1 calc R . .
C53 C 0.26349(12) 0.17099(10) 0.34328(10) 0.0491(4) Uani 1 1 d . . .
H53 H 0.2322 0.2123 0.3337 0.059 Uiso 1 1 calc R . .
C54 C 0.32532(11) 0.15422(9) 0.41986(10) 0.0409(4) Uani 1 1 d . . .
C55 C 0.34863(11) 0.19624(9) 0.48871(9) 0.0384(4) Uani 1 1 d . . .
C56 C 0.41092(11) 0.17844(9) 0.56047(10) 0.0400(4) Uani 1 1 d . . .
C57 C 0.45632(13) 0.11377(10) 0.57391(10) 0.0454(4) Uani 1 1 d . . .
C58 C 0.36148(11) 0.29111(9) 0.56183(9) 0.0401(4) Uani 1 1 d . . .
H58 H 0.3225 0.3129 0.5820 0.048 Uiso 1 1 calc R . .
C59 C 0.41989(11) 0.23337(9) 0.62008(9) 0.0379(4) Uani 1 1 d . . .
H59 H 0.4818 0.2488 0.6459 0.046 Uiso 1 1 calc R . .
C60 C 0.38965(11) 0.21238(9) 0.68224(9) 0.0380(4) Uani 1 1 d . . .
C61 C 0.31414(12) 0.17297(11) 0.66351(11) 0.0528(5) Uani 1 1 d . . .
H61 H 0.2810 0.1584 0.6118 0.063 Uiso 1 1 calc R . .
C62 C 0.28786(15) 0.15512(12) 0.72172(13) 0.0636(6) Uani 1 1 d . . .
H62 H 0.2363 0.1294 0.7084 0.076 Uiso 1 1 calc R . .
C63 C 0.33651(15) 0.17473(11) 0.79822(12) 0.0579(5) Uani 1 1 d . . .
H63 H 0.3184 0.1624 0.8368 0.069 Uiso 1 1 calc R . .
C64 C 0.41210(16) 0.21269(12) 0.81757(11) 0.0633(6) Uani 1 1 d . . .
H64 H 0.4459 0.2259 0.8696 0.076 Uiso 1 1 calc R . .
C65 C 0.43830(13) 0.23152(10) 0.75999(10) 0.0515(5) Uani 1 1 d . . .
H65 H 0.4896 0.2576 0.7738 0.062 Uiso 1 1 calc R . .
C66 C 0.42149(12) 0.34495(9) 0.54953(10) 0.0450(4) Uani 1 1 d . . .
C67 C 0.46178(12) 0.39956(9) 0.61024(10) 0.0433(4) Uani 1 1 d . . .
C68 C 0.44342(14) 0.40791(10) 0.67479(11) 0.0523(5) Uani 1 1 d . . .
H68 H 0.4046 0.3777 0.6824 0.063 Uiso 1 1 calc R . .
C69 C 0.48231(15) 0.46092(11) 0.72828(12) 0.0631(6) Uani 1 1 d . . .
H69 H 0.4698 0.4659 0.7716 0.076 Uiso 1 1 calc R . .
C70 C 0.53947(15) 0.50604(12) 0.71709(14) 0.0701(6) Uani 1 1 d . . .
H70 H 0.5650 0.5419 0.7525 0.084 Uiso 1 1 calc R . .
C71 C 0.55891(16) 0.49807(12) 0.65353(15) 0.0751(7) Uani 1 1 d . . .
H71 H 0.5981 0.5283 0.6465 0.090 Uiso 1 1 calc R . .
C72 C 0.52055(14) 0.44551(11) 0.60030(13) 0.0596(5) Uani 1 1 d . . .
H72 H 0.5339 0.4406 0.5574 0.072 Uiso 1 1 calc R . .
O1 O 0.89004(8) 0.55559(6) 0.14690(7) 0.0497(3) Uani 1 1 d . . .
O2 O 0.81629(9) 0.57976(7) 0.01928(7) 0.0579(4) Uani 1 1 d . . .
O3 O 1.01556(8) 0.74167(6) 0.18227(7) 0.0477(3) Uani 1 1 d . . .
O4 O 0.88427(11) 0.82227(8) 0.17117(8) 0.0719(4) Uani 1 1 d . . .
O5 O 0.21130(9) 0.89718(7) 0.34161(7) 0.0546(3) Uani 1 1 d . . .
O6 O 0.12965(10) 0.87431(7) 0.21468(9) 0.0680(4) Uani 1 1 d . . .
O7 O 0.36768(7) 0.73102(6) 0.35580(7) 0.0462(3) Uani 1 1 d . . .
O8 O 0.26649(11) 0.63224(9) 0.36467(8) 0.0743(5) Uani 1 1 d . . .
O9 O 0.43361(9) 0.07230(6) 0.50754(7) 0.0519(3) Uani 1 1 d . . .
O10 O 0.51150(10) 0.09113(7) 0.63599(8) 0.0643(4) Uani 1 1 d . . .
O11 O 0.30938(8) 0.25794(6) 0.48624(6) 0.0442(3) Uani 1 1 d . . .
O12 O 0.43712(11) 0.34043(8) 0.49249(8) 0.0730(5) 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 0.0033 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
O1 C1 C2 117.22(17) . . ?
O1 C1 C6 122.20(15) . . ?
C2 C1 C6 120.59(17) . . ?
C3 C2 C1 118.50(19) . . ?
C2 C3 C4 121.99(18) . . ?
C5 C4 C3 119.71(19) . . ?
C4 C5 C6 119.57(19) . . ?
C1 C6 C5 119.64(16) . . ?
C1 C6 C7 114.67(15) . . ?
C5 C6 C7 125.68(16) . . ?
C9 C7 O3 114.84(15) . . ?
C9 C7 C6 123.17(16) . . ?
O3 C7 C6 121.99(15) . . ?
O2 C8 O1 117.28(16) . . ?
O2 C8 C9 127.18(17) . . ?
O1 C8 C9 115.54(15) . . ?
C7 C9 C8 121.59(16) . . ?
C7 C9 C10 110.07(14) . . ?
C8 C9 C10 128.31(15) . . ?
C9 C10 C11 114.96(14) . . ?
C9 C10 C17 98.92(12) . . ?
C11 C10 C17 114.79(13) . . ?
C12 C11 C16 118.26(17) . . ?
C12 C11 C10 121.81(16) . . ?
C16 C11 C10 119.93(17) . . ?
C11 C12 C13 120.2(2) . . ?
C14 C13 C12 120.9(2) . . ?
C15 C14 C13 119.4(2) . . ?
C14 C15 C16 120.3(2) . . ?
C15 C16 C11 121.0(2) . . ?
O3 C17 C18 108.00(13) . . ?
O3 C17 C10 106.61(13) . . ?
C18 C17 C10 109.43(14) . . ?
O4 C18 C19 121.42(18) . . ?
O4 C18 C17 119.59(16) . . ?
C19 C18 C17 118.91(15) . . ?
C20 C19 C24 118.80(18) . . ?
C20 C19 C18 123.18(18) . . ?
C24 C19 C18 118.01(17) . . ?
C19 C20 C21 120.2(2) . . ?
C22 C21 C20 120.4(2) . . ?
C21 C22 C23 119.9(2) . . ?
C22 C23 C24 120.3(2) . . ?
C23 C24 C19 120.3(2) . . ?
C26 C25 O5 116.99(17) . . ?
C26 C25 C30 121.03(18) . . ?
O5 C25 C30 121.98(15) . . ?
C27 C26 C25 118.85(19) . . ?
C26 C27 C28 121.21(18) . . ?
C29 C28 C27 120.11(19) . . ?
C28 C29 C30 119.52(19) . . ?
C29 C30 C25 119.26(16) . . ?
C29 C30 C31 126.12(17) . . ?
C25 C30 C31 114.61(16) . . ?
C32 C31 O7 114.13(15) . . ?
C32 C31 C30 123.51(16) . . ?
O7 C31 C30 122.33(15) . . ?
C31 C32 C33 121.49(16) . . ?
C31 C32 C40 110.06(15) . . ?
C33 C32 C40 128.10(16) . . ?
O6 C33 O5 116.93(17) . . ?
O6 C33 C32 127.55(17) . . ?
O5 C33 C32 115.51(16) . . ?
C39 C34 C35 120.01(19) . . ?
C36 C35 C34 121.6(2) . . ?
C35 C36 C37 119.1(2) . . ?
C36 C37 C38 120.2(2) . . ?
C37 C38 C39 121.0(2) . . ?
C34 C39 C38 118.05(19) . . ?
C34 C39 C40 121.46(15) . . ?
C38 C39 C40 120.48(18) . . ?
C32 C40 C39 113.46(15) . . ?
C32 C40 C41 98.45(13) . . ?
C39 C40 C41 114.54(14) . . ?
O7 C41 C42 107.70(13) . . ?
O7 C41 C40 106.60(13) . . ?
C42 C41 C40 111.04(14) . . ?
O8 C42 C43 121.86(17) . . ?
O8 C42 C41 119.56(16) . . ?
C43 C42 C41 118.46(15) . . ?
C48 C43 C44 118.84(17) . . ?
C48 C43 C42 122.94(16) . . ?
C44 C43 C42 118.22(16) . . ?
C45 C44 C43 120.46(18) . . ?
C46 C45 C44 120.2(2) . . ?
C45 C46 C47 120.0(2) . . ?
C46 C47 C48 120.22(19) . . ?
C47 C48 C43 120.16(18) . . ?
O9 C49 C50 116.97(17) . . ?
O9 C49 C54 122.09(15) . . ?
C50 C49 C54 120.94(18) . . ?
C51 C50 C49 118.3(2) . . ?
C50 C51 C52 121.84(19) . . ?
C53 C52 C51 119.8(2) . . ?
C52 C53 C54 119.8(2) . . ?
C49 C54 C53 119.34(16) . . ?
C49 C54 C55 114.60(16) . . ?
C53 C54 C55 126.03(17) . . ?
C56 C55 O11 114.45(14) . . ?
C56 C55 C54 123.39(16) . . ?
O11 C55 C54 122.16(15) . . ?
C55 C56 C57 121.56(16) . . ?
C55 C56 C59 110.50(15) . . ?
C57 C56 C59 127.88(15) . . ?
O10 C57 O9 116.90(16) . . ?
O10 C57 C56 127.65(17) . . ?
O9 C57 C56 115.45(15) . . ?
O11 C58 C66 107.92(12) . . ?
O11 C58 C59 107.08(13) . . ?
C66 C58 C59 109.92(14) . . ?
C56 C59 C60 115.13(14) . . ?
C56 C59 C58 98.79(12) . . ?
C60 C59 C58 114.51(13) . . ?
C65 C60 C61 118.19(16) . . ?
C65 C60 C59 120.30(15) . . ?
C61 C60 C59 121.50(15) . . ?
C60 C61 C62 120.06(18) . . ?
C63 C62 C61 121.0(2) . . ?
C62 C63 C64 119.41(18) . . ?
C63 C64 C65 120.14(18) . . ?
C64 C65 C60 121.21(18) . . ?
O12 C66 C67 122.12(17) . . ?
O12 C66 C58 119.27(16) . . ?
C67 C66 C58 118.55(14) . . ?
C68 C67 C72 118.51(18) . . ?
C68 C67 C66 123.92(17) . . ?
C72 C67 C66 117.56(16) . . ?
C67 C68 C69 120.72(19) . . ?
C70 C69 C68 119.9(2) . . ?
C71 C70 C69 120.0(2) . . ?
C72 C71 C70 120.3(2) . . ?
C71 C72 C67 120.5(2) . . ?
C1 O1 C8 122.74(13) . . ?
C7 O3 C17 106.27(12) . . ?
C25 O5 C33 122.84(14) . . ?
C31 O7 C41 106.06(12) . . ?
C49 O9 C57 122.82(14) . . ?
C55 O11 C58 106.29(12) . . ?
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 1.381(2) . ?
C1 C2 1.389(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.376(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.399(2) . ?
C6 C7 1.432(2) . ?
C7 C9 1.346(2) . ?
C7 O3 1.349(2) . ?
C8 O2 1.212(2) . ?
C8 O1 1.389(2) . ?
C8 C9 1.430(2) . ?
C9 C10 1.506(2) . ?
C10 C11 1.518(2) . ?
C10 C17 1.579(2) . ?
C11 C12 1.380(3) . ?
C11 C16 1.389(2) . ?
C12 C13 1.389(3) . ?
C13 C14 1.371(3) . ?
C14 C15 1.366(4) . ?
C15 C16 1.380(3) . ?
C17 O3 1.4583(19) . ?
C17 C18 1.528(3) . ?
C18 O4 1.214(2) . ?
C18 C19 1.490(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.395(3) . ?
C20 C21 1.388(3) . ?
C21 C22 1.374(3) . ?
C22 C23 1.376(3) . ?
C23 C24 1.383(3) . ?
C25 C26 1.380(2) . ?
C25 O5 1.382(2) . ?
C25 C30 1.404(2) . ?
C26 C27 1.376(3) . ?
C27 C28 1.393(3) . ?
C28 C29 1.381(3) . ?
C29 C30 1.397(2) . ?
C30 C31 1.430(2) . ?
C31 C32 1.347(2) . ?
C31 O7 1.353(2) . ?
C32 C33 1.427(2) . ?
C32 C40 1.507(2) . ?
C33 O6 1.211(2) . ?
C33 O5 1.395(2) . ?
C34 C39 1.382(3) . ?
C34 C35 1.386(3) . ?
C35 C36 1.362(3) . ?
C36 C37 1.370(4) . ?
C37 C38 1.386(3) . ?
C38 C39 1.390(2) . ?
C39 C40 1.522(2) . ?
C40 C41 1.568(2) . ?
C41 O7 1.4547(19) . ?
C41 C42 1.531(3) . ?
C42 O8 1.209(2) . ?
C42 C43 1.484(2) . ?
C43 C48 1.387(2) . ?
C43 C44 1.390(3) . ?
C44 C45 1.377(3) . ?
C45 C46 1.369(3) . ?
C46 C47 1.377(3) . ?
C47 C48 1.381(3) . ?
C49 O9 1.385(2) . ?
C49 C50 1.389(2) . ?
C49 C54 1.399(3) . ?
C50 C51 1.380(3) . ?
C51 C52 1.387(3) . ?
C52 C53 1.377(3) . ?
C53 C54 1.400(2) . ?
C54 C55 1.434(2) . ?
C55 C56 1.345(2) . ?
C55 O11 1.356(2) . ?
C56 C57 1.431(3) . ?
C56 C59 1.506(2) . ?
C57 O10 1.214(2) . ?
C57 O9 1.393(2) . ?
C58 O11 1.4568(18) . ?
C58 C66 1.532(2) . ?
C58 C59 1.576(2) . ?
C59 C60 1.515(2) . ?
C60 C65 1.382(2) . ?
C60 C61 1.383(2) . ?
C61 C62 1.387(3) . ?
C62 C63 1.365(3) . ?
C63 C64 1.368(3) . ?
C64 C65 1.380(3) . ?
C66 O12 1.212(2) . ?
C66 C67 1.488(2) . ?
C67 C68 1.384(2) . ?
C67 C72 1.396(3) . ?
C68 C69 1.388(3) . ?
C69 C70 1.376(3) . ?
C70 C71 1.376(3) . ?
C71 C72 1.378(3) . ?
