#------------------------------------------------------------------------------
#$Date: 2016-11-18 12:01:33 +0200 (Fri, 18 Nov 2016) $
#$Revision: 188564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/91/1519186.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_1519186
loop_
_publ_author_name
'Gabbut, C.D.'
'Hepworth, John D.'
'Hibbs, Dai. E.'
'Hursthouse, Michael B.'
'Lamond, Steven J.'
_publ_section_title
;
 C28H20O8
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              792
_journal_year                    1997
_chemical_formula_sum            'C28 H20 O8'
_chemical_formula_weight         484.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.71(3)
_cell_angle_beta                 93.44(8)
_cell_angle_gamma                94.76(2)
_cell_formula_units_Z            4
_cell_length_a                   7.520(5)
_cell_length_b                   13.984(4)
_cell_length_c                   21.530(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2193.8(16)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.668
_diffrn_measured_fraction_theta_max 0.668
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3666
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5033
_diffrn_reflns_theta_full        24.78
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9808
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.523
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.523
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                1412
_reflns_number_total             5033
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-792.cif
_cod_data_source_block           03hur337
_cod_depositor_comments
;
Citation :
Gabbut, C.D. and Hepworth, John D. and Hibbs, Dai. E. and 
Hursthouse, Michael B. and Lamond, Steven J. (1997) 
University of Southampton, Crystal Structure Report Archive. 

More at:
http://ecrystals.chem.soton.ac.uk/792/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 1.0354(5) 0.1220(3) 0.1787(2) 0.0301(11) Uani 1 1 d . . .
O2 O 0.4470(5) 0.3893(3) 0.2108(2) 0.0290(11) Uani 1 1 d . . .
O3 O 0.6319(5) 0.0918(3) 0.4079(2) 0.0279(11) Uani 1 1 d . . .
O4 O 0.2363(5) 0.3978(3) 0.3510(2) 0.0323(12) Uani 1 1 d . . .
O5 O 0.9320(4) 0.0117(3) 0.3051(2) 0.0269(11) Uani 1 1 d . . .
O6 O 0.2800(5) 0.4606(3) 0.0826(2) 0.0321(12) Uani 1 1 d . . .
O7 O 0.6623(5) 0.1683(3) 0.1931(2) 0.0362(12) Uani 1 1 d . . .
O8 O 0.4187(5) -0.0438(4) 0.2636(2) 0.0359(12) Uani 1 1 d . . .
O9 O 0.8252(6) 0.4415(3) 0.1063(2) 0.0434(14) Uani 1 1 d . . .
O10 O 0.4784(5) 0.6614(3) 0.1991(2) 0.0404(13) Uani 1 1 d . . .
O11 O 0.7449(5) -0.1975(4) 0.3823(2) 0.0415(13) Uani 1 1 d . . .
O12 O 0.7902(6) 0.4167(4) 0.3873(2) 0.0468(14) Uani 1 1 d . . .
O13 O 0.5747(5) 0.0164(3) 0.1345(2) 0.0422(13) Uani 1 1 d . . .
C1 C 0.3930(8) 0.5178(5) 0.1301(3) 0.0230(16) Uani 1 1 d . . .
O17 O 0.3444(5) 0.6847(4) 0.3362(2) 0.0571(17) Uani 1 1 d . . .
O14 O 0.1029(5) 0.5732(4) 0.3078(2) 0.0411(14) Uani 1 1 d . . .
C3 C 0.6994(8) -0.0722(5) 0.2326(3) 0.0291(17) Uani 1 1 d . . .
H3 H 0.6713 -0.1042 0.1863 0.035 Uiso 1 1 calc R . .
C4 C 0.3005(7) 0.4324(4) 0.2441(3) 0.0259(17) Uani 1 1 d . . .
C5 C 0.5887(7) 0.0237(5) 0.3530(3) 0.0222(16) Uani 1 1 d . . .
O15 O 1.0727(5) -0.1776(3) 0.1265(2) 0.0434(13) Uani 1 1 d . . .
C6 C 0.4948(8) 0.3887(5) 0.4221(3) 0.0297(18) Uani 1 1 d . . .
C7 C 0.6814(8) 0.0396(4) 0.2442(3) 0.0214(16) Uani 1 1 d . . .
C8 C 1.1284(7) -0.0188(5) 0.1041(3) 0.0277(18) Uani 1 1 d . . .
C9 C 0.5465(8) 0.3953(5) 0.0412(3) 0.0236(16) Uani 1 1 d . . .
C10 C 0.3548(9) 0.4133(5) 0.3090(3) 0.0349(19) Uani 1 1 d . . .
C11 C 1.0012(7) -0.0396(5) 0.2003(3) 0.0265(17) Uani 1 1 d . . .
C12 C 0.6308(8) 0.0710(6) 0.1846(3) 0.0310(18) Uani 1 1 d . . .
C13 C 0.3514(7) 0.5415(5) 0.2487(3) 0.0317(18) Uani 1 1 d . . .
C14 C 0.3230(8) 0.5861(5) 0.1861(4) 0.0352(19) Uani 1 1 d . . .
C15 C 0.6102(8) -0.0710(5) 0.3434(3) 0.0264(16) Uani 1 1 d . . .
C16 C 0.6258(9) 0.4112(5) 0.3753(3) 0.0312(18) Uani 1 1 d . . .
C17 C 1.2034(7) -0.0534(5) 0.0470(3) 0.0318(18) Uani 1 1 d . . .
H17 H 1.2183 -0.1213 0.0330 0.038 Uiso 1 1 calc R . .
C18 C 0.5349(8) 0.4202(5) 0.3174(3) 0.0293(17) Uani 1 1 d . . .
C19 C 0.9023(7) -0.0736(5) 0.2521(3) 0.0274(17) Uani 1 1 d . . .
H19 H 0.9365 -0.1367 0.2618 0.033 Uiso 1 1 calc R . .
C20 C 0.5562(8) 0.3709(5) 0.4803(3) 0.0346(19) Uani 1 1 d . . .
H20 H 0.6816 0.3752 0.4906 0.042 Uiso 1 1 calc R . .
C21 C 0.6934(8) 0.0554(5) 0.4595(3) 0.0280(17) Uani 1 1 d . . .
C22 C 0.2555(8) 0.3486(6) -0.0175(3) 0.043(2) Uani 1 1 d . . .
H22 H 0.1304 0.3543 -0.0199 0.052 Uiso 1 1 calc R . .
C23 C 0.6631(9) 0.4520(5) 0.0960(3) 0.0309(18) Uani 1 1 d . . .
C24 C 0.7801(7) 0.0920(6) 0.5714(3) 0.038(2) Uani 1 1 d . . .
H24 H 0.7973 0.1375 0.6116 0.045 Uiso 1 1 calc R . .
C25 C 0.5677(8) 0.5186(5) 0.1369(3) 0.0241(16) Uani 1 1 d . . .
C26 C 0.5237(8) 0.0487(5) 0.2916(3) 0.0310(17) Uani 1 1 d . . .
C27 C 0.3632(8) 0.4026(5) 0.0347(3) 0.0256(17) Uani 1 1 d . . .
C28 C 0.7235(7) -0.0432(5) 0.4519(3) 0.0278(17) Uani 1 1 d . . .
C29 C 1.0706(8) -0.0868(5) 0.1433(3) 0.0291(17) Uani 1 1 d . . .
C30 C 0.3092(8) 0.3823(5) 0.4082(3) 0.0322(18) Uani 1 1 d . . .
C31 C 0.1885(9) 0.3614(5) 0.4511(3) 0.036(2) Uani 1 1 d . . .
H31 H 0.0628 0.3584 0.4417 0.044 Uiso 1 1 calc R . .
C32 C 0.9869(8) 0.0579(5) 0.2137(3) 0.0270(17) Uani 1 1 d . . .
C33 C 0.6186(8) 0.3306(5) -0.0098(3) 0.0354(19) Uani 1 1 d . . .
H33 H 0.7437 0.3249 -0.0079 0.042 Uiso 1 1 calc R . .
C34 C 0.7197(7) 0.1224(5) 0.5167(3) 0.0335(18) Uani 1 1 d . . .
H34 H 0.6972 0.1890 0.5194 0.040 Uiso 1 1 calc R . .
C35 C 0.8766(7) 0.0834(5) 0.2716(3) 0.0244(16) Uani 1 1 d . . .
C36 C 0.6982(8) -0.1108(6) 0.3916(4) 0.037(2) Uani 1 1 d . . .
C37 C 0.5540(7) -0.1095(5) 0.2735(3) 0.0335(18) Uani 1 1 d . . .
H37 H 0.5130 -0.1815 0.2605 0.040 Uiso 1 1 calc R . .
C38 C 0.5113(9) 0.2763(5) -0.0616(3) 0.040(2) Uani 1 1 d . . .
H38 H 0.5616 0.2318 -0.0943 0.048 Uiso 1 1 calc R . .
C39 C 0.2681(9) 0.6083(5) 0.3023(3) 0.0333(18) Uani 1 1 d . . .
C40 C 0.2610(10) 0.3453(5) 0.5079(3) 0.045(2) Uani 1 1 d . . .
H40 H 0.1818 0.3320 0.5384 0.054 Uiso 1 1 calc R . .
C41 C 0.4437(9) 0.3475(5) 0.5228(3) 0.044(2) Uani 1 1 d . . .
H41 H 0.4885 0.3331 0.5615 0.053 Uiso 1 1 calc R . .
C42 C 1.1138(8) 0.0803(6) 0.1220(3) 0.037(2) Uani 1 1 d . . .
C43 C 0.7874(7) -0.0687(5) 0.5067(3) 0.0324(18) Uani 1 1 d . . .
H43 H 0.8145 -0.1348 0.5032 0.039 Uiso 1 1 calc R . .
C44 C 0.4164(8) 0.1350(5) 0.2966(3) 0.0398(19) Uani 1 1 d . . .
H44A H 0.3608 0.1354 0.2543 0.060 Uiso 1 1 calc R . .
H44B H 0.4950 0.1960 0.3128 0.060 Uiso 1 1 calc R . .
H44C H 0.3229 0.1302 0.3259 0.060 Uiso 1 1 calc R . .
C45 C 1.1599(7) 0.1450(5) 0.0840(3) 0.0292(17) Uani 1 1 d . . .
H45 H 1.1399 0.2125 0.0969 0.035 Uiso 1 1 calc R . .
C46 C 0.1528(7) 0.6302(4) 0.1744(3) 0.0372(19) Uani 1 1 d . . .
H46A H 0.1287 0.6772 0.2133 0.056 Uiso 1 1 calc R . .
H46B H 0.0537 0.5778 0.1628 0.056 Uiso 1 1 calc R . .
H46C H 0.1646 0.6644 0.1395 0.056 Uiso 1 1 calc R . .
C47 C 0.6174(8) 0.5923(5) 0.1998(3) 0.0280(17) Uani 1 1 d . . .
H47 H 0.7431 0.6242 0.2047 0.034 Uiso 1 1 calc R . .
C48 C 0.3282(9) 0.2869(5) -0.0661(3) 0.040(2) Uani 1 1 d . . .
H48 H 0.2543 0.2515 -0.1026 0.048 Uiso 1 1 calc R . .
C49 C 1.2335(9) 0.1120(5) 0.0284(4) 0.048(2) Uani 1 1 d . . .
H49 H 1.2688 0.1557 0.0023 0.057 Uiso 1 1 calc R . .
C50 C 0.5636(7) 0.5499(5) 0.2566(3) 0.0246(17) Uani 1 1 d . . .
H50 H 0.6118 0.5944 0.2982 0.030 Uiso 1 1 calc R . .
C51 C 0.1216(7) 0.3829(4) 0.2121(3) 0.0302(17) Uani 1 1 d . . .
H51A H 0.0958 0.4050 0.1727 0.045 Uiso 1 1 calc R . .
H51B H 0.0276 0.4002 0.2410 0.045 Uiso 1 1 calc R . .
H51C H 0.1254 0.3113 0.2020 0.045 Uiso 1 1 calc R . .
C52 C 1.2560(8) 0.0127(6) 0.0107(3) 0.045(2) Uani 1 1 d . . .
H52 H 1.3097 -0.0111 -0.0279 0.054 Uiso 1 1 calc R . .
C53 C 0.5917(8) 0.4421(5) 0.2552(3) 0.0321(19) Uani 1 1 d . . .
H53 H 0.7134 0.4234 0.2442 0.039 Uiso 1 1 calc R . .
C54 C 0.9099(8) 0.1868(5) 0.3130(3) 0.044(2) Uani 1 1 d . . .
H54A H 0.8436 0.1912 0.3512 0.066 Uiso 1 1 calc R . .
H54B H 0.8694 0.2339 0.2888 0.066 Uiso 1 1 calc R . .
H54C H 1.0382 0.2024 0.3258 0.066 Uiso 1 1 calc R . .
C55 C 0.8149(7) -0.0058(5) 0.5663(4) 0.038(2) Uani 1 1 d . . .
H55 H 0.8562 -0.0283 0.6026 0.046 Uiso 1 1 calc R . .
C56 C 0.6464(9) 0.2076(5) 0.1353(3) 0.053(2) Uani 1 1 d . . .
H56A H 0.6884 0.1612 0.0995 0.080 Uiso 1 1 calc R . .
H56B H 0.7193 0.2711 0.1425 0.080 Uiso 1 1 calc R . .
H56C H 0.5209 0.2168 0.1255 0.080 Uiso 1 1 calc R . .
C57 C 0.0111(8) 0.6250(5) 0.3601(3) 0.057(3) Uani 1 1 d . . .
H57A H 0.0969 0.6507 0.3974 0.085 Uiso 1 1 calc R . .
H57B H -0.0823 0.5798 0.3710 0.085 Uiso 1 1 calc R . .
H57C H -0.0435 0.6799 0.3476 0.085 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 0.0033 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
C32 O1 C42 114.4(5) . .
C53 O2 C4 97.7(5) . .
C5 O3 C21 115.3(5) . .
C10 O4 C30 115.6(5) . .
C35 O5 C19 97.7(5) . .
C1 O6 C27 114.6(5) . .
C12 O7 C56 116.2(5) . .
C26 O8 C37 98.0(4) . .
C14 O10 C47 96.5(5) . .
C25 C1 O6 127.0(6) . .
C25 C1 C14 111.7(6) . .
O6 C1 C14 121.2(5) . .
C39 O14 C57 117.3(5) . .
C7 C3 C19 101.8(5) . .
C7 C3 C37 103.4(5) . .
C19 C3 C37 120.0(5) . .
C7 C3 H3 110.3 . .
C19 C3 H3 110.3 . .
C37 C3 H3 110.3 . .
O2 C4 C51 111.0(5) . .
O2 C4 C13 101.1(4) . .
C51 C4 C13 120.8(5) . .
O2 C4 C10 97.2(5) . .
C51 C4 C10 116.6(5) . .
C13 C4 C10 106.4(5) . .
C15 C5 O3 126.2(6) . .
C15 C5 C26 110.3(6) . .
O3 C5 C26 123.2(6) . .
C30 C6 C20 117.6(6) . .
C30 C6 C16 122.0(6) . .
C20 C6 C16 120.5(6) . .
C12 C7 C3 112.6(5) . .
C12 C7 C35 111.1(5) . .
C3 C7 C35 101.2(5) . .
C12 C7 C26 111.8(5) . .
C3 C7 C26 100.2(5) . .
C35 C7 C26 118.9(5) . .
C42 C8 C17 117.6(6) . .
C42 C8 C29 122.1(6) . .
C17 C8 C29 120.4(7) . .
C27 C9 C33 116.4(5) . .
C27 C9 C23 122.9(6) . .
C33 C9 C23 120.6(6) . .
O4 C10 C18 127.7(7) . .
O4 C10 C4 123.2(6) . .
C18 C10 C4 109.1(5) . .
C32 C11 C29 121.1(6) . .
C32 C11 C19 102.8(6) . .
C29 C11 C19 135.2(6) . .
O13 C12 O7 124.0(7) . .
O13 C12 C7 125.3(7) . .
O7 C12 C7 110.6(6) . .
C39 C13 C4 113.5(5) . .
C39 C13 C50 114.0(5) . .
C4 C13 C50 102.7(5) . .
C39 C13 C14 106.7(6) . .
C4 C13 C14 119.6(6) . .
C50 C13 C14 99.7(5) . .
O10 C14 C1 96.9(4) . .
O10 C14 C46 111.4(5) . .
C1 C14 C46 117.9(6) . .
O10 C14 C13 98.7(5) . .
C1 C14 C13 108.6(5) . .
C46 C14 C13 119.4(5) . .
C5 C15 C36 121.3(6) . .
C5 C15 C37 103.5(6) . .
C36 C15 C37 134.3(7) . .
O12 C16 C18 126.6(6) . .
O12 C16 C6 122.2(6) . .
C18 C16 C6 111.2(6) . .
C52 C17 C8 119.1(7) . .
C52 C17 H17 120.5 . .
C8 C17 H17 120.5 . .
C10 C18 C16 122.0(6) . .
C10 C18 C53 102.7(6) . .
C16 C18 C53 135.2(6) . .
O5 C19 C11 102.7(5) . .
O5 C19 C3 101.0(4) . .
C11 C19 C3 105.5(5) . .
O5 C19 H19 115.3 . .
C11 C19 H19 115.3 . .
C3 C19 H19 115.3 . .
C41 C20 C6 122.4(7) . .
C41 C20 H20 118.8 . .
C6 C20 H20 118.8 . .
C34 C21 O3 115.5(6) . .
C34 C21 C28 123.5(7) . .
O3 C21 C28 121.0(6) . .
C48 C22 C27 120.4(6) . .
C48 C22 H22 119.8 . .
C27 C22 H22 119.8 . .
O9 C23 C25 124.2(6) . .
O9 C23 C9 124.8(6) . .
C25 C23 C9 111.0(6) . .
C34 C24 C55 119.4(7) . .
C34 C24 H24 120.3 . .
C55 C24 H24 120.3 . .
C1 C25 C23 122.8(6) . .
C1 C25 C47 102.8(5) . .
C23 C25 C47 133.8(6) . .
O8 C26 C44 112.6(5) . .
O8 C26 C5 97.6(5) . .
C44 C26 C5 117.3(6) . .
O8 C26 C7 98.7(5) . .
C44 C26 C7 118.1(5) . .
C5 C26 C7 109.1(5) . .
C22 C27 O6 117.2(6) . .
C22 C27 C9 122.1(6) . .
O6 C27 C9 120.7(5) . .
C43 C28 C21 114.8(6) . .
C43 C28 C36 122.8(7) . .
C21 C28 C36 122.3(7) . .
O15 C29 C11 123.4(6) . .
O15 C29 C8 123.4(6) . .
C11 C29 C8 113.2(6) . .
C6 C30 C31 122.1(7) . .
C6 C30 O4 121.4(6) . .
C31 C30 O4 116.5(6) . .
C40 C31 C30 116.5(6) . .
C40 C31 H31 121.8 . .
C30 C31 H31 121.8 . .
O1 C32 C11 127.5(6) . .
O1 C32 C35 123.3(6) . .
C11 C32 C35 108.6(6) . .
C38 C33 C9 121.6(6) . .
C38 C33 H33 119.2 . .
C9 C33 H33 119.2 . .
C21 C34 C24 119.4(7) . .
C21 C34 H34 120.3 . .
C24 C34 H34 120.3 . .
O5 C35 C54 111.6(5) . .
O5 C35 C32 98.8(5) . .
C54 C35 C32 117.5(5) . .
O5 C35 C7 102.3(5) . .
C54 C35 C7 120.2(5) . .
C32 C35 C7 103.5(5) . .
O11 C36 C28 123.1(7) . .
O11 C36 C15 124.2(7) . .
C28 C36 C15 112.7(7) . .
O8 C37 C15 101.1(5) . .
O8 C37 C3 98.1(5) . .
C15 C37 C3 109.6(5) . .
O8 C37 H37 115.3 . .
C15 C37 H37 115.3 . .
C3 C37 H37 115.3 . .
C33 C38 C48 119.7(7) . .
C33 C38 H38 120.1 . .
C48 C38 H38 120.1 . .
O17 C39 O14 124.4(6) . .
O17 C39 C13 124.6(6) . .
O14 C39 C13 111.0(6) . .
C31 C40 C41 123.4(6) . .
C31 C40 H40 118.3 . .
C41 C40 H40 118.3 . .
C20 C41 C40 118.0(7) . .
C20 C41 H41 121.0 . .
C40 C41 H41 121.0 . .
C8 C42 C45 122.8(6) . .
C8 C42 O1 121.6(6) . .
C45 C42 O1 115.3(6) . .
C55 C43 C28 125.0(7) . .
C55 C43 H43 117.5 . .
C28 C43 H43 117.5 . .
C26 C44 H44A 109.5 . .
C26 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C26 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C49 C45 C42 119.9(7) . .
C49 C45 H45 120.1 . .
C42 C45 H45 120.1 . .
C14 C46 H46A 109.5 . .
C14 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C14 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O10 C47 C25 101.5(5) . .
O10 C47 C50 99.4(4) . .
C25 C47 C50 111.5(5) . .
O10 C47 H47 114.3 . .
C25 C47 H47 114.3 . .
C50 C47 H47 114.3 . .
C22 C48 C38 119.8(6) . .
C22 C48 H48 120.1 . .
C38 C48 H48 120.1 . .
C45 C49 C52 118.1(7) . .
C45 C49 H49 121.0 . .
C52 C49 H49 121.0 . .
C53 C50 C47 118.4(6) . .
C53 C50 C13 99.7(5) . .
C47 C50 C13 103.1(5) . .
C53 C50 H50 111.5 . .
C47 C50 H50 111.5 . .
C13 C50 H50 111.5 . .
C4 C51 H51A 109.5 . .
C4 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C4 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 C17 122.5(7) . .
C49 C52 H52 118.8 . .
C17 C52 H52 118.8 . .
O2 C53 C18 101.3(5) . .
O2 C53 C50 102.5(5) . .
C18 C53 C50 107.8(5) . .
O2 C53 H53 114.6 . .
C18 C53 H53 114.6 . .
C50 C53 H53 114.6 . .
C35 C54 H54A 109.5 . .
C35 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C35 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C43 C55 C24 117.8(7) . .
C43 C55 H55 121.1 . .
C24 C55 H55 121.1 . .
O7 C56 H56A 109.5 . .
O7 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O7 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O14 C57 H57A 109.5 . .
O14 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O14 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C32 1.335(7) .
O1 C42 1.417(7) .
O2 C53 1.441(7) .
O2 C4 1.452(6) .
O3 C5 1.347(7) .
O3 C21 1.391(7) .
O4 C10 1.346(7) .
O4 C30 1.386(7) .
O5 C35 1.432(7) .
O5 C19 1.450(7) .
O6 C1 1.353(7) .
O6 C27 1.382(7) .
O7 C12 1.332(8) .
O7 C56 1.468(7) .
O8 C26 1.446(7) .
O8 C37 1.463(7) .
O9 C23 1.252(6) .
O10 C14 1.476(7) .
O10 C47 1.483(7) .
O11 C36 1.268(8) .
O12 C16 1.240(7) .
O13 C12 1.206(7) .
C1 C25 1.312(7) .
C1 C14 1.515(8) .
O17 C39 1.228(7) .
O14 C39 1.320(7) .
O14 C57 1.445(7) .
C3 C7 1.546(8) .
C3 C19 1.561(8) .
C3 C37 1.571(7) .
C3 H3 1.0000 .
C4 C51 1.513(7) .
C4 C13 1.521(8) .
C4 C10 1.519(9) .
C5 C15 1.320(9) .
C5 C26 1.505(8) .
O15 C29 1.242(7) .
C6 C30 1.401(8) .
C6 C20 1.389(8) .
C6 C16 1.515(8) .
C7 C12 1.484(8) .
C7 C35 1.570(8) .
C7 C26 1.605(8) .
C8 C42 1.370(9) .
C8 C17 1.389(8) .
C8 C29 1.462(8) .
C9 C27 1.392(8) .
C9 C33 1.425(8) .
C9 C23 1.463(8) .
C10 C18 1.348(8) .
C11 C32 1.345(8) .
C11 C29 1.411(8) .
C11 C19 1.515(8) .
C13 C39 1.520(8) .
C13 C50 1.586(8) .
C13 C14 1.615(9) .
C14 C46 1.498(7) .
C15 C36 1.433(9) .
C15 C37 1.505(8) .
C16 C18 1.421(9) .
C17 C52 1.383(8) .
C17 H17 0.9500 .
C18 C53 1.515(8) .
C19 H19 1.0000 .
C20 C41 1.356(8) .
C20 H20 0.9500 .
C21 C34 1.366(8) .
C21 C28 1.392(9) .
C22 C48 1.374(9) .
C22 C27 1.380(8) .
C22 H22 0.9500 .
C23 C25 1.407(8) .
C24 C34 1.401(8) .
C24 C55 1.395(9) .
C24 H24 0.9500 .
C25 C47 1.516(8) .
C26 C44 1.495(8) .
C28 C43 1.377(8) .
C28 C36 1.420(9) .
C30 C31 1.391(8) .
C31 C40 1.381(9) .
C31 H31 0.9500 .
C32 C35 1.533(8) .
C33 C38 1.375(8) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C54 1.514(8) .
C37 H37 1.0000 .
C38 C48 1.397(8) .
C38 H38 0.9500 .
C40 C41 1.388(8) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C45 1.385(8) .
C43 C55 1.380(9) .
C43 H43 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C49 1.353(8) .
C45 H45 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C50 1.532(8) .
C47 H47 1.0000 .
C48 H48 0.9500 .
C49 C52 1.385(9) .
C49 H49 0.9500 .
C50 C53 1.534(8) .
C50 H50 1.0000 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52 0.9500 .
C53 H53 1.0000 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
