#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200164.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200164
loop_
_publ_author_name
'Parvez, Masood'
'Simion, Dan V.'
'Sorensen, Ted S.'
_publ_section_title
;
 A chiral C₂ axially symmetric naphthalene derivative of a
 bicyclooctane diketal
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o346
_journal_page_last               o348
_journal_paper_doi               10.1107/S1600536801004457
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C26 H30 O4'
_chemical_formula_sum            'C26 H30 O4'
_chemical_formula_weight         406.50
_chemical_name_common            'bis Ketal'
_chemical_name_systematic
;
(-)-(4R,5R,4'''R,5'''R)-Dispiro[1,3-(4,5-dimethyl)-
dioxalane-2,3'-[1',5'-(1'',8''-naphthalene)]-
bicyclo[3.3.0]octane-7',2'''-[1,3]-
(4''',5'''-dimethyl)-dioxalane]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.362(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1172(11)
_cell_length_b                   22.523(4)
_cell_length_c                   12.5352(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     2209.9(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .05
_diffrn_reflns_av_sigmaI/netI    .07
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4276
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .32
_refine_diff_density_max         .47
_refine_diff_density_min         -.52
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          .151
_refine_ls_R_factor_gt           .063
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0563P)²+10.0719P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .239
_reflns_number_gt                2388
_reflns_number_total             3990
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6010.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2209.9(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200164
_cod_database_fobs_code          2200164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1A .6601(9) .6057(4) .5693(6) .043(2) Uani d . 1 . . O
O2A .7519(9) .5093(4) .5993(6) .042(2) Uani d . 1 . . O
O3A .3773(9) .6959(4) .8571(6) .041(2) Uani d . 1 . . O
O4A .4220(9) .7458(4) .7120(6) .042(2) Uani d . 1 . . O
C1A .4957(11) .5518(5) .9261(8) .027(2) Uani d . 1 . . C
C2A .3754(12) .5512(5) .8210(8) .029(2) Uani d . 1 . . C
C3A .2213(13) .5253(6) .8104(9) .036(3) Uani d . 1 . . C
H3A .1372 .5258 .7413 .043 Uiso calc R 1 . . H
C4A .1872(14) .4974(6) .9041(9) .041(3) Uani d . 1 . . C
H4A .0808 .4780 .8964 .049 Uiso calc R 1 . . H
C5A .3059(14) .4981(6) 1.0061(9) .044(3) Uani d . 1 . . C
H5A .2779 .4803 1.0678 .052 Uiso calc R 1 . . H
C6A .4647(13) .5241(5) 1.0201(8) .035(3) Uani d . 1 . . C
C7A .6014(15) .5303(6) 1.1187(9) .041(3) Uani d . 1 . . C
H7A .5891 .5133 1.1855 .049 Uiso calc R 1 . . H
C8A .7445(14) .5591(6) 1.1199(8) .040(3) Uani d . 1 . . C
H8A .8327 .5610 1.1870 .048 Uiso calc R 1 . . H
C9A .7703(12) .5873(6) 1.0235(9) .039(3) Uani d . 1 . . C
H9A .8736 .6080 1.0267 .046 Uiso calc R 1 . . H
C10A .6446(11) .5842(5) .9270(8) .029(2) Uani d . 1 . . C
C11A .6374(11) .6049(5) .8119(8) .027(2) Uani d . 1 . . C
C12A .4540(11) .5823(5) .7382(8) .029(2) Uani d . 1 . . C
C13A .4914(12) .5408(5) .6517(8) .035(3) Uani d . 1 . . C
H13A .4064 .5464 .5795 .042 Uiso calc R 1 . . H
H13B .4878 .4989 .6748 .042 Uiso calc R 1 . . H
C14A .6696(13) .5570(5) .6433(8) .033(2) Uani d . 1 . . C
C15A .7672(12) .5728(5) .7614(8) .034(3) Uani d . 1 . . C
H15A .8650 .5991 .7616 .041 Uiso calc R 1 . . H
H15B .8109 .5365 .8041 .041 Uiso calc R 1 . . H
C16A .6343(12) .6735(5) .7988(9) .032(2) Uani d . 1 . . C
H16A .6915 .6929 .8698 .038 Uiso calc R 1 . . H
H16B .6925 .6857 .7422 .038 Uiso calc R 1 . . H
C17A .4451(12) .6901(6) .7628(8) .033(3) Uani d . 1 . . C
C18A .3608(12) .6399(6) .6863(8) .037(3) Uani d . 1 . . C
H18A .3741 .6461 .6109 .045 Uiso calc R 1 . . H
H18B .2374 .6377 .6821 .045 Uiso calc R 1 . . H
C19A .7947(13) .5967(6) .5146(9) .040(3) Uani d . 1 . . C
H19A .9071 .6071 .5668 .048 Uiso calc R 1 . . H
C20A .7845(14) .5308(6) .4984(9) .043(3) Uani d . 1 . . C
H20A .6823 .5218 .4359 .052 Uiso calc R 1 . . H
C21A .7666(15) .6345(6) .4135(9) .041(3) Uani d . 1 . . C
H21A .7381 .6750 .4309 .062 Uiso calc R 1 . . H
H21B .6724 .6181 .3551 .062 Uiso calc R 1 . . H
H21C .8709 .6351 .3881 .062 Uiso calc R 1 . . H
C22A .9378(16) .4994(7) .4765(11) .059(4) Uani d . 1 . . C
H22A .9308 .4568 .4907 .088 Uiso calc R 1 . . H
H22B 1.0430 .5156 .5255 .088 Uiso calc R 1 . . H
H22C .9386 .5055 .3993 .088 Uiso calc R 1 . . H
C23A .2543(12) .7421(6) .8358(9) .042(3) Uani d . 1 . . C
H23A .2924 .7737 .8932 .050 Uiso calc R 1 . . H
C24A .2593(13) .7674(6) .7240(10) .046(3) Uani d . 1 . . C
H24A .1646 .7496 .6648 .055 Uiso calc R 1 . . H
C25A .0789(13) .7206(7) .8399(12) .065(4) Uani d . 1 . . C
H25A .0873 .7013 .9113 .098 Uiso calc R 1 . . H
H25B .0355 .6920 .7800 .098 Uiso calc R 1 . . H
H25C .0006 .7544 .8312 .098 Uiso calc R 1 . . H
C26A .2541(17) .8336(8) .7124(13) .075(5) Uani d . 1 . . C
H26A .2566 .8444 .6371 .113 Uiso calc R 1 . . H
H26B .3533 .8510 .7655 .113 Uiso calc R 1 . . H
H26C .1490 .8488 .7269 .113 Uiso calc R 1 . . H
O1B .7745(9) .7946(4) 1.4027(6) .042(2) Uani d . 1 . . O
O2B .6671(10) .8896(4) 1.3713(6) .047(2) Uani d . 1 . . O
O3B 1.1294(9) .7188(4) 1.1486(6) .0375(18) Uani d . 1 . . O
O4B 1.0682(9) .6634(4) 1.2840(6) .0382(19) Uani d . 1 . . O
C1B .9855(12) .8542(5) 1.0664(8) .031(2) Uani d . 1 . . C
C2B .8361(12) .8237(5) 1.0578(8) .030(2) Uani d . 1 . . C
C3B .7173(12) .8183(6) .9557(8) .038(3) Uani d . 1 . . C
H3B .6132 .7973 .9479 .045 Uiso calc R 1 . . H
C4B .7562(15) .8448(6) .8657(9) .044(3) Uani d . 1 . . C
H4B .6764 .8412 .7953 .053 Uiso calc R 1 . . H
C5B .9031(15) .8758(6) .8729(9) .044(3) Uani d . 1 . . C
H5B .9225 .8938 .8087 .052 Uiso calc R 1 . . H
C6B 1.0305(13) .8813(5) .9792(8) .033(3) Uani d . 1 . . C
C7B 1.1854(15) .9122(7) 1.0013(10) .051(3) Uani d . 1 . . C
H7B 1.2195 .9317 .9434 .061 Uiso calc R 1 . . H
C8B 1.2871(14) .9139(6) 1.1075(11) .050(3) Uani d . 1 . . C
H8B 1.3941 .9337 1.1211 .060 Uiso calc R 1 . . H
C9B 1.2418(13) .8883(6) 1.1967(10) .041(3) Uani d . 1 . . C
H9B 1.3136 .8924 1.2696 .049 Uiso calc R 1 . . H
C10B 1.0916(12) .8569(5) 1.1776(8) .032(2) Uani d . 1 . . C
C11B 1.0018(12) .8261(5) 1.2527(8) .030(2) Uani d . 1 . . C
C12B .8307(12) .7992(5) 1.1705(8) .029(2) Uani d . 1 . . C
C13B .6837(13) .8255(6) 1.2124(8) .037(3) Uani d . 1 . . C
H13C .6322 .8600 1.1669 .045 Uiso calc R 1 . . H
H13D .5938 .7953 1.2093 .045 Uiso calc R 1 . . H
C14B .7645(13) .8443(5) 1.3311(8) .037(3) Uani d . 1 . . C
C15B .9406(13) .8680(6) 1.3312(8) .040(3) Uani d . 1 . . C
H15C 1.0192 .8667 1.4065 .048 Uiso calc R 1 . . H
H15D .9330 .9094 1.3038 .048 Uiso calc R 1 . . H
C16B 1.0984(13) .7706(6) 1.3120(8) .039(3) Uani d . 1 . . C
H16C 1.2236 .7760 1.3274 .046 Uiso calc R 1 . . H
H16D 1.0691 .7629 1.3825 .046 Uiso calc R 1 . . H
C17B 1.0382(12) .7203(6) 1.2313(8) .035(3) Uani d . 1 . . C
C18B .8486(12) .7322(5) 1.1816(9) .034(3) Uani d . 1 . . C
H18C .8084 .7129 1.1083 .041 Uiso calc R 1 . . H
H18D .7808 .7167 1.2306 .041 Uiso calc R 1 . . H
C19B .7526(14) .8178(6) 1.5039(8) .040(3) Uani d . 1 . . C
H19B .8619 .8361 1.5476 .047 Uiso calc R 1 . . H
C20B .6218(14) .8648(6) 1.4661(8) .044(3) Uani d . 1 . . C
H20B .5056 .8465 1.4422 .053 Uiso calc R 1 . . H
C21B .703(2) .7680(7) 1.5691(11) .068(4) Uani d . 1 . . C
H21D .7945 .7384 1.5871 .102 Uiso calc R 1 . . H
H21E .5976 .7493 1.5250 .102 Uiso calc R 1 . . H
H21F .6833 .7838 1.6376 .102 Uiso calc R 1 . . H
C22B .6209(19) .9145(7) 1.5449(11) .066(4) Uani d . 1 . . C
H22D .5367 .9443 1.5088 .099 Uiso calc R 1 . . H
H22E .7345 .9326 1.5673 .099 Uiso calc R 1 . . H
H22F .5908 .8990 1.6104 .099 Uiso calc R 1 . . H
C23B 1.2745(13) .6818(6) 1.1931(9) .042(3) Uani d . 1 . . C
H23B 1.3569 .7034 1.2543 .050 Uiso calc R 1 . . H
C24B 1.1907(13) .6323(6) 1.2415(9) .044(3) Uani d . 1 . . C
H24B 1.1286 .6056 1.1802 .052 Uiso calc R 1 . . H
C25B 1.3598(16) .6670(7) 1.1047(10) .057(4) Uani d . 1 . . C
H25D 1.3923 .7037 1.0736 .085 Uiso calc R 1 . . H
H25E 1.2810 .6443 1.0461 .085 Uiso calc R 1 . . H
H25F 1.4623 .6432 1.1363 .085 Uiso calc R 1 . . H
C26B 1.3017(16) .5952(7) 1.3310(11) .063(4) Uani d . 1 . . C
H26D 1.2302 .5724 1.3680 .094 Uiso calc R 1 . . H
H26E 1.3786 .6211 1.3849 .094 Uiso calc R 1 . . H
H26F 1.3693 .5680 1.2987 .094 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .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_publ_flag
C14A O1A C19A 106.4(8) n
C20A O2A C14A 107.1(8) n
C23A O3A C17A 108.4(8) n
C17A O4A C24A 105.7(8) n
C10A C1A C6A 124.3(9) n
C10A C1A C2A 113.0(9) n
C6A C1A C2A 122.7(9) n
C3A C2A C1A 119.1(9) n
C3A C2A C12A 132.3(9) n
C1A C2A C12A 108.6(8) n
C2A C3A C4A 119.1(10) n
C2A C3A H3A 120.5 n
C4A C3A H3A 120.5 n
C5A C4A C3A 121.2(10) n
C5A C4A H4A 119.4 n
C3A C4A H4A 119.4 n
C4A C5A C6A 121.3(10) n
C4A C5A H5A 119.3 n
C6A C5A H5A 119.3 n
C5A C6A C1A 116.5(10) n
C5A C6A C7A 129.3(10) n
C1A C6A C7A 114.1(9) n
C8A C7A C6A 122.2(11) n
C8A C7A H7A 118.9 n
C6A C7A H7A 118.9 n
C7A C8A C9A 122.2(10) n
C7A C8A H8A 118.9 n
C9A C8A H8A 118.9 n
C10A C9A C8A 118.9(10) n
C10A C9A H9A 120.5 n
C8A C9A H9A 120.5 n
C9A C10A C1A 118.3(10) n
C9A C10A C11A 131.7(9) n
C1A C10A C11A 109.7(8) n
C10A C11A C15A 113.0(8) n
C10A C11A C16A 113.9(9) n
C15A C11A C16A 114.6(9) n
C10A C11A C12A 104.3(8) n
C15A C11A C12A 104.1(8) n
C16A C11A C12A 105.4(8) n
C13A C12A C2A 113.7(9) n
C13A C12A C18A 112.5(8) n
C2A C12A C18A 115.0(8) n
C13A C12A C11A 105.9(7) n
C2A C12A C11A 104.1(7) n
C18A C12A C11A 104.4(9) n
C12A C13A C14A 105.9(8) n
C12A C13A H13A 110.6 n
C14A C13A H13A 110.6 n
C12A C13A H13B 110.6 n
C14A C13A H13B 110.6 n
H13A C13A H13B 108.7 n
O1A C14A O2A 105.9(7) n
O1A C14A C13A 109.9(9) n
O2A C14A C13A 113.0(9) n
O1A C14A C15A 112.2(9) n
O2A C14A C15A 111.7(8) n
C13A C14A C15A 104.3(8) n
C14A C15A C11A 105.8(8) n
C14A C15A H15A 110.6 n
C11A C15A H15A 110.6 n
C14A C15A H15B 110.6 n
C11A C15A H15B 110.6 n
H15A C15A H15B 108.7 n
C17A C16A C11A 105.2(9) n
C17A C16A H16A 110.7 n
C11A C16A H16A 110.7 n
C17A C16A H16B 110.7 n
C11A C16A H16B 110.7 n
H16A C16A H16B 108.8 n
O4A C17A O3A 105.0(9) n
O4A C17A C18A 113.3(8) n
O3A C17A C18A 112.3(9) n
O4A C17A C16A 110.9(9) n
O3A C17A C16A 110.7(8) n
C18A C17A C16A 104.7(9) n
C17A C18A C12A 105.6(8) n
C17A C18A H18A 110.6 n
C12A C18A H18A 110.6 n
C17A C18A H18B 110.6 n
C12A C18A H18B 110.6 n
H18A C18A H18B 108.8 n
O1A C19A C21A 110.9(9) n
O1A C19A C20A 100.4(9) n
C21A C19A C20A 117.3(10) n
O1A C19A H19A 109.2 n
C21A C19A H19A 109.2 n
C20A C19A H19A 109.2 n
O2A C20A C19A 103.3(9) n
O2A C20A C22A 110.6(9) n
C19A C20A C22A 117.9(11) n
O2A C20A H20A 108.2 n
C19A C20A H20A 108.2 n
C22A C20A H20A 108.2 n
C19A C21A H21A 109.5 n
C19A C21A H21B 109.5 n
H21A C21A H21B 109.5 n
C19A C21A H21C 109.5 n
H21A C21A H21C 109.5 n
H21B C21A H21C 109.5 n
C20A C22A H22A 109.5 n
C20A C22A H22B 109.5 n
H22A C22A H22B 109.5 n
C20A C22A H22C 109.5 n
H22A C22A H22C 109.5 n
H22B C22A H22C 109.5 n
O3A C23A C25A 112.3(11) n
O3A C23A C24A 105.0(8) n
C25A C23A C24A 113.9(9) n
O3A C23A H23A 108.5 n
C25A C23A H23A 108.5 n
C24A C23A H23A 108.5 n
O4A C24A C26A 109.1(10) n
O4A C24A C23A 102.5(8) n
C26A C24A C23A 117.0(12) n
O4A C24A H24A 109.3 n
C26A C24A H24A 109.3 n
C23A C24A H24A 109.3 n
C23A C25A H25A 109.5 n
C23A C25A H25B 109.5 n
H25A C25A H25B 109.5 n
C23A C25A H25C 109.5 n
H25A C25A H25C 109.5 n
H25B C25A H25C 109.5 n
C24A C26A H26A 109.5 n
C24A C26A H26B 109.5 n
H26A C26A H26B 109.5 n
C24A C26A H26C 109.5 n
H26A C26A H26C 109.5 n
H26B C26A H26C 109.5 n
C14B O1B C19B 105.9(8) n
C20B O2B C14B 107.1(8) n
C17B O3B C23B 105.2(7) n
C24B O4B C17B 108.5(8) n
C2B C1B C6B 124.9(9) n
C2B C1B C10B 112.9(9) n
C6B C1B C10B 122.2(10) n
C1B C2B C3B 119.9(10) n
C1B C2B C12B 110.4(8) n
C3B C2B C12B 129.6(10) n
C4B C3B C2B 117.5(10) n
C4B C3B H3B 121.3 n
C2B C3B H3B 121.3 n
C5B C4B C3B 123.4(10) n
C5B C4B H4B 118.3 n
C3B C4B H4B 118.3 n
C4B C5B C6B 119.9(11) n
C4B C5B H5B 120.0 n
C6B C5B H5B 120.0 n
C1B C6B C7B 118.3(10) n
C1B C6B C5B 114.4(10) n
C7B C6B C5B 127.2(11) n
C8B C7B C6B 119.1(12) n
C8B C7B H7B 120.5 n
C6B C7B H7B 120.5 n
C7B C8B C9B 123.4(11) n
C7B C8B H8B 118.3 n
C9B C8B H8B 118.3 n
C10B C9B C8B 119.0(10) n
C10B C9B H9B 120.5 n
C8B C9B H9B 120.5 n
C9B C10B C1B 117.9(10) n
C9B C10B C11B 133.1(9) n
C1B C10B C11B 108.8(9) n
C10B C11B C15B 114.2(10) n
C10B C11B C16B 113.7(8) n
C15B C11B C16B 113.2(8) n
C10B C11B C12B 104.6(8) n
C15B C11B C12B 105.7(8) n
C16B C11B C12B 104.0(9) n
C18B C12B C2B 114.7(9) n
C18B C12B C13B 114.4(9) n
C2B C12B C13B 113.0(8) n
C18B C12B C11B 105.7(8) n
C2B C12B C11B 102.9(8) n
C13B C12B C11B 104.5(8) n
C14B C13B C12B 105.6(8) n
C14B C13B H13C 110.6 n
C12B C13B H13C 110.6 n
C14B C13B H13D 110.6 n
C12B C13B H13D 110.6 n
H13C C13B H13D 108.8 n
O1B C14B O2B 106.1(7) n
O1B C14B C13B 109.7(10) n
O2B C14B C13B 113.6(8) n
O1B C14B C15B 112.2(9) n
O2B C14B C15B 110.4(10) n
C13B C14B C15B 105.1(8) n
C14B C15B C11B 104.3(9) n
C14B C15B H15C 110.9 n
C11B C15B H15C 110.9 n
C14B C15B H15D 110.9 n
C11B C15B H15D 110.9 n
H15C C15B H15D 108.9 n
C17B C16B C11B 104.5(8) n
C17B C16B H16C 110.9 n
C11B C16B H16C 110.9 n
C17B C16B H16D 110.9 n
C11B C16B H16D 110.9 n
H16C C16B H16D 108.9 n
O3B C17B O4B 104.9(9) n
O3B C17B C16B 111.5(9) n
O4B C17B C16B 112.1(8) n
O3B C17B C18B 111.7(8) n
O4B C17B C18B 112.0(9) n
C16B C17B C18B 104.8(9) n
C12B C18B C17B 105.9(9) n
C12B C18B H18C 110.6 n
C17B C18B H18C 110.6 n
C12B C18B H18D 110.6 n
C17B C18B H18D 110.6 n
H18C C18B H18D 108.7 n
O1B C19B C20B 103.0(8) n
O1B C19B C21B 109.0(11) n
C20B C19B C21B 115.6(10) n
O1B C19B H19B 109.7 n
C20B C19B H19B 109.7 n
C21B C19B H19B 109.7 n
O2B C20B C19B 102.8(8) n
O2B C20B C22B 107.6(11) n
C19B C20B C22B 116.8(10) n
O2B C20B H20B 109.8 n
C19B C20B H20B 109.8 n
C22B C20B H20B 109.8 n
C19B C21B H21D 109.5 n
C19B C21B H21E 109.5 n
H21D C21B H21E 109.5 n
C19B C21B H21F 109.5 n
H21D C21B H21F 109.5 n
H21E C21B H21F 109.5 n
C20B C22B H22D 109.5 n
C20B C22B H22E 109.5 n
H22D C22B H22E 109.5 n
C20B C22B H22F 109.5 n
H22D C22B H22F 109.5 n
H22E C22B H22F 109.5 n
O3B C23B C25B 109.7(9) n
O3B C23B C24B 100.1(8) n
C25B C23B C24B 118.7(12) n
O3B C23B H23B 109.3 n
C25B C23B H23B 109.3 n
C24B C23B H23B 109.3 n
O4B C24B C26B 109.6(10) n
O4B C24B C23B 102.7(10) n
C26B C24B C23B 117.8(10) n
O4B C24B H24B 108.8 n
C26B C24B H24B 108.8 n
C23B C24B H24B 108.8 n
C23B C25B H25D 109.5 n
C23B C25B H25E 109.5 n
H25D C25B H25E 109.5 n
C23B C25B H25F 109.5 n
H25D C25B H25F 109.5 n
H25E C25B H25F 109.5 n
C24B C26B H26D 109.5 n
C24B C26B H26E 109.5 n
H26D C26B H26E 109.5 n
C24B C26B H26F 109.5 n
H26D C26B H26F 109.5 n
H26E C26B H26F 109.5 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C14A . 1.424(14) n
O1A C19A . 1.450(11) n
O2A C20A . 1.442(12) n
O2A C14A . 1.450(13) n
O3A C23A . 1.417(14) n
O3A C17A . 1.437(12) n
O4A C17A . 1.396(14) n
O4A C24A . 1.452(12) n
C1A C10A . 1.409(14) n
C1A C6A . 1.414(14) n
C1A C2A . 1.417(13) n
C2A C3A . 1.354(14) n
C2A C12A . 1.526(14) n
C3A C4A . 1.422(16) n
C3A H3A . .9500 n
C4A C5A . 1.382(16) n
C4A H4A . .9500 n
C5A C6A . 1.384(15) n
C5A H5A . .9500 n
C6A C7A . 1.432(15) n
C7A C8A . 1.327(17) n
C7A H7A . .9500 n
C8A C9A . 1.429(16) n
C8A H8A . .9500 n
C9A C10A . 1.362(13) n
C9A H9A . .9500 n
C10A C11A . 1.503(13) n
C11A C15A . 1.545(13) n
C11A C16A . 1.554(16) n
C11A C12A . 1.613(12) n
C12A C13A . 1.521(14) n
C12A C18A . 1.556(16) n
C13A C14A . 1.523(13) n
C13A H13A . .9900 n
C13A H13B . .9900 n
C14A C15A . 1.524(13) n
C15A H15A . .9900 n
C15A H15B . .9900 n
C16A C17A . 1.527(13) n
C16A H16A . .9900 n
C16A H16B . .9900 n
C17A C18A . 1.522(17) n
C18A H18A . .9900 n
C18A H18B . .9900 n
C19A C21A . 1.493(15) n
C19A C20A . 1.497(18) n
C19A H19A . 1.0000 n
C20A C22A . 1.519(15) n
C20A H20A . 1.0000 n
C21A H21A . .9800 n
C21A H21B . .9800 n
C21A H21C . .9800 n
C22A H22A . .9800 n
C22A H22B . .9800 n
C22A H22C . .9800 n
C23A C25A . 1.518(15) n
C23A C24A . 1.524(16) n
C23A H23A . 1.0000 n
C24A C26A . 1.50(2) n
C24A H24A . 1.0000 n
C25A H25A . .9800 n
C25A H25B . .9800 n
C25A H25C . .9800 n
C26A H26A . .9800 n
C26A H26B . .9800 n
C26A H26C . .9800 n
O1B C14B . 1.423(14) n
O1B C19B . 1.426(12) n
O2B C20B . 1.446(12) n
O2B C14B . 1.460(13) n
O3B C17B . 1.425(11) n
O3B C23B . 1.431(13) n
O4B C24B . 1.429(13) n
O4B C17B . 1.433(14) n
C1B C2B . 1.372(14) n
C1B C6B . 1.384(14) n
C1B C10B . 1.433(14) n
C2B C3B . 1.389(14) n
C2B C12B . 1.528(14) n
C3B C4B . 1.384(17) n
C3B H3B . .9500 n
C4B C5B . 1.365(17) n
C4B H4B . .9500 n
C5B C6B . 1.459(15) n
C5B H5B . .9500 n
C6B C7B . 1.400(16) n
C7B C8B . 1.369(17) n
C7B H7B . .9500 n
C8B C9B . 1.391(17) n
C8B H8B . .9500 n
C9B C10B . 1.374(15) n
C9B H9B . .9500 n
C10B C11B . 1.503(14) n
C11B C15B . 1.537(15) n
C11B C16B . 1.557(16) n
C11B C12B . 1.612(13) n
C12B C18B . 1.518(16) n
C12B C13B . 1.543(13) n
C13B C14B . 1.518(14) n
C13B H13C . .9900 n
C13B H13D . .9900 n
C14B C15B . 1.526(15) n
C15B H15C . .9900 n
C15B H15D . .9900 n
C16B C17B . 1.510(17) n
C16B H16C . .9900 n
C16B H16D . .9900 n
C17B C18B . 1.524(13) n
C18B H18C . .9900 n
C18B H18D . .9900 n
C19B C20B . 1.486(15) n
C19B C21B . 1.506(18) n
C19B H19B . 1.0000 n
C20B C22B . 1.493(18) n
C20B H20B . 1.0000 n
C21B H21D . .9800 n
C21B H21E . .9800 n
C21B H21F . .9800 n
C22B H22D . .9800 n
C22B H22E . .9800 n
C22B H22F . .9800 n
C23B C25B . 1.492(15) n
C23B C24B . 1.514(18) n
C23B H23B . 1.0000 n
C24B C26B . 1.493(16) n
C24B H24B . 1.0000 n
C25B H25D . .9800 n
C25B H25E . .9800 n
C25B H25F . .9800 n
C26B H26D . .9800 n
C26B H26E . .9800 n
C26B H26F . .9800 n
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_publ_flag
C10A C1A C2A C3A -175.3(10) n
C6A C1A C2A C3A 2.9(17) n
C10A C1A C2A C12A 4.8(13) n
C6A C1A C2A C12A -177.1(10) n
C1A C2A C3A C4A -2.4(17) n
C12A C2A C3A C4A 177.5(12) n
C2A C3A C4A C5A 2.2(19) n
C3A C4A C5A C6A -2(2) n
C4A C5A C6A C1A 2.5(19) n
C4A C5A C6A C7A 178.4(13) n
C10A C1A C6A C5A 175.1(11) n
C2A C1A C6A C5A -2.8(17) n
C10A C1A C6A C7A -1.4(17) n
C2A C1A C6A C7A -179.3(11) n
C5A C6A C7A C8A -176.8(13) n
C1A C6A C7A C8A -.8(18) n
C6A C7A C8A C9A 2(2) n
C7A C8A C9A C10A -.6(19) n
C8A C9A C10A C1A -1.5(17) n
C8A C9A C10A C11A -175.0(11) n
C6A C1A C10A C9A 2.6(17) n
C2A C1A C10A C9A -179.3(10) n
C6A C1A C10A C11A 177.4(10) n
C2A C1A C10A C11A -4.5(13) n
C9A C10A C11A C15A 63.7(17) n
C1A C10A C11A C15A -110.2(10) n
C9A C10A C11A C16A -69.4(15) n
C1A C10A C11A C16A 116.7(10) n
C9A C10A C11A C12A 176.1(12) n
C1A C10A C11A C12A 2.3(12) n
C3A C2A C12A C13A -68.2(15) n
C1A C2A C12A C13A 111.8(10) n
C3A C2A C12A C18A 63.4(16) n
C1A C2A C12A C18A -116.6(10) n
C3A C2A C12A C11A 177.0(12) n
C1A C2A C12A C11A -3.0(11) n
C10A C11A C12A C13A -119.7(9) n
C15A C11A C12A C13A -1.0(11) n
C16A C11A C12A C13A 120.0(9) n
C10A C11A C12A C2A .5(11) n
C15A C11A C12A C2A 119.2(9) n
C16A C11A C12A C2A -119.9(9) n
C10A C11A C12A C18A 121.4(9) n
C15A C11A C12A C18A -119.9(9) n
C16A C11A C12A C18A 1.1(10) n
C2A C12A C13A C14A -135.1(9) n
C18A C12A C13A C14A 92.1(10) n
C11A C12A C13A C14A -21.4(11) n
C19A O1A C14A O2A -24.2(11) n
C19A O1A C14A C13A -146.5(8) n
C19A O1A C14A C15A 97.9(9) n
C20A O2A C14A O1A -1.5(11) n
C20A O2A C14A C13A 118.8(10) n
C20A O2A C14A C15A -123.9(10) n
C12A C13A C14A O1A -84.3(10) n
C12A C13A C14A O2A 157.6(8) n
C12A C13A C14A C15A 36.2(11) n
O1A C14A C15A C11A 82.1(10) n
O2A C14A C15A C11A -159.2(9) n
C13A C14A C15A C11A -36.8(11) n
C10A C11A C15A C14A 135.5(9) n
C16A C11A C15A C14A -91.7(10) n
C12A C11A C15A C14A 23.0(11) n
C10A C11A C16A C17A -92.2(9) n
C15A C11A C16A C17A 135.5(8) n
C12A C11A C16A C17A 21.6(10) n
C24A O4A C17A O3A -37.0(11) n
C24A O4A C17A C18A 85.9(10) n
C24A O4A C17A C16A -156.6(9) n
C23A O3A C17A O4A 25.1(11) n
C23A O3A C17A C18A -98.4(11) n
C23A O3A C17A C16A 144.9(10) n
C11A C16A C17A O4A -159.6(8) n
C11A C16A C17A O3A 84.3(11) n
C11A C16A C17A C18A -36.9(11) n
O4A C17A C18A C12A 158.9(8) n
O3A C17A C18A C12A -82.3(10) n
C16A C17A C18A C12A 37.9(10) n
C13A C12A C18A C17A -137.9(9) n
C2A C12A C18A C17A 89.9(9) n
C11A C12A C18A C17A -23.5(9) n
C14A O1A C19A C21A 163.7(10) n
C14A O1A C19A C20A 38.9(10) n
C14A O2A C20A C19A 25.4(11) n
C14A O2A C20A C22A 152.4(10) n
O1A C19A C20A O2A -38.8(10) n
C21A C19A C20A O2A -159.1(9) n
O1A C19A C20A C22A -161.1(9) n
C21A C19A C20A C22A 78.6(13) n
C17A O3A C23A C25A 120.6(11) n
C17A O3A C23A C24A -3.7(12) n
C17A O4A C24A C26A 158.6(11) n
C17A O4A C24A C23A 33.9(12) n
O3A C23A C24A O4A -18.0(12) n
C25A C23A C24A O4A -141.2(12) n
O3A C23A C24A C26A -137.3(11) n
C25A C23A C24A C26A 99.5(14) n
C6B C1B C2B C3B .1(18) n
C10B C1B C2B C3B 178.4(10) n
C6B C1B C2B C12B 179.4(10) n
C10B C1B C2B C12B -2.3(13) n
C1B C2B C3B C4B -.2(17) n
C12B C2B C3B C4B -179.3(11) n
C2B C3B C4B C5B -.6(19) n
C3B C4B C5B C6B 1.3(19) n
C2B C1B C6B C7B 178.3(12) n
C10B C1B C6B C7B .1(17) n
C2B C1B C6B C5B .6(17) n
C10B C1B C6B C5B -177.5(10) n
C4B C5B C6B C1B -1.3(17) n
C4B C5B C6B C7B -178.7(12) n
C1B C6B C7B C8B .7(19) n
C5B C6B C7B C8B 178.0(12) n
C6B C7B C8B C9B -3(2) n
C7B C8B C9B C10B 3(2) n
C8B C9B C10B C1B -2.4(17) n
C8B C9B C10B C11B -177.2(12) n
C2B C1B C10B C9B -177.6(10) n
C6B C1B C10B C9B .8(17) n
C2B C1B C10B C11B -1.6(13) n
C6B C1B C10B C11B 176.8(10) n
C9B C10B C11B C15B 64.6(16) n
C1B C10B C11B C15B -110.6(10) n
C9B C10B C11B C16B -67.5(16) n
C1B C10B C11B C16B 117.3(10) n
C9B C10B C11B C12B 179.7(12) n
C1B C10B C11B C12B 4.5(12) n
C1B C2B C12B C18B -109.4(11) n
C3B C2B C12B C18B 69.8(14) n
C1B C2B C12B C13B 117.0(10) n
C3B C2B C12B C13B -63.8(16) n
C1B C2B C12B C11B 4.8(11) n
C3B C2B C12B C11B -176.0(11) n
C10B C11B C12B C18B 115.2(9) n
C15B C11B C12B C18B -123.9(9) n
C16B C11B C12B C18B -4.4(10) n
C10B C11B C12B C2B -5.5(10) n
C15B C11B C12B C2B 115.4(9) n
C16B C11B C12B C2B -125.0(8) n
C10B C11B C12B C13B -123.7(9) n
C15B C11B C12B C13B -2.8(11) n
C16B C11B C12B C13B 116.7(9) n
C18B C12B C13B C14B 94.6(11) n
C2B C12B C13B C14B -131.7(10) n
C11B C12B C13B C14B -20.5(11) n
C19B O1B C14B O2B -23.8(11) n
C19B O1B C14B C13B -146.9(8) n
C19B O1B C14B C15B 96.8(10) n
C20B O2B C14B O1B -.2(11) n
C20B O2B C14B C13B 120.3(10) n
C20B O2B C14B C15B -122.0(9) n
C12B C13B C14B O1B -83.9(10) n
C12B C13B C14B O2B 157.7(9) n
C12B C13B C14B C15B 36.9(12) n
O1B C14B C15B C11B 80.7(10) n
O2B C14B C15B C11B -161.3(8) n
C13B C14B C15B C11B -38.4(11) n
C10B C11B C15B C14B 139.2(9) n
C16B C11B C15B C14B -88.4(10) n
C12B C11B C15B C14B 24.8(11) n
C10B C11B C16B C17B -86.8(10) n
C15B C11B C16B C17B 140.6(9) n
C12B C11B C16B C17B 26.4(10) n
C23B O3B C17B O4B -32.0(11) n
C23B O3B C17B C16B 89.5(11) n
C23B O3B C17B C18B -153.6(10) n
C24B O4B C17B O3B 6.7(11) n
C24B O4B C17B C16B -114.5(9) n
C24B O4B C17B C18B 128.1(9) n
C11B C16B C17B O3B 81.9(9) n
C11B C16B C17B O4B -160.8(8) n
C11B C16B C17B C18B -39.1(10) n
C2B C12B C18B C17B 93.5(10) n
C13B C12B C18B C17B -133.6(9) n
C11B C12B C18B C17B -19.1(11) n
O3B C17B C18B C12B -84.3(12) n
O4B C17B C18B C12B 158.3(8) n
C16B C17B C18B C12B 36.6(11) n
C14B O1B C19B C20B 37.9(11) n
C14B O1B C19B C21B 161.1(10) n
C14B O2B C20B C19B 22.8(12) n
C14B O2B C20B C22B 146.6(10) n
O1B C19B C20B O2B -37.0(11) n
C21B C19B C20B O2B -155.7(11) n
O1B C19B C20B C22B -154.5(10) n
C21B C19B C20B C22B 86.8(14) n
C17B O3B C23B C25B 168.5(11) n
C17B O3B C23B C24B 42.9(11) n
C17B O4B C24B C26B 145.3(11) n
C17B O4B C24B C23B 19.3(11) n
O3B C23B C24B O4B -37.6(10) n
C25B C23B C24B O4B -156.8(10) n
O3B C23B C24B C26B -158.1(11) n
C25B C23B C24B C26B 82.7(15) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24731056
