#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:26:24 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262724 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/78/7157861.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_7157861
loop_
_publ_author_name
'Muthusamy, Sengodagounder'
'Malarvizhi, Muthukumar'
'Suresh, Eringathodi'
_publ_section_title
;
 Catalyst-free synthesis of
 3,1-benzoxathiin-4-ones/1,3-benzodioxin-4-ones.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1508
_journal_page_last               1513
_journal_paper_doi               10.1039/d0ob02543g
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C28 H20 O3'
_chemical_formula_weight         404.44
_chemical_name_common            ORGANIC
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-11-13 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.549(2)
_cell_angle_beta                 108.062(2)
_cell_angle_gamma                101.778(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3275(7)
_cell_length_b                   14.0098(9)
_cell_length_c                   15.4589(11)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      33.0236
_cell_measurement_theta_min      2.3144
_cell_volume                     2075.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100859
_diffrn_reflns_theta_full        33.29
_diffrn_reflns_theta_max         33.29
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'MICRO FOCUS TUBE'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         15905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0664P)²+1.4673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                11714
_reflns_number_total             15905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob02543g3.cif
_cod_data_source_block           benzodioxinone
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7157861--7157862.cif.
;
_cod_database_code               7157861
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.63199(15) 0.38050(11) 0.52013(10) 0.0222(3) Uani d . . . 1 . .
H H1 0.608554 0.31417 0.532911 0.027 Uiso calc U . R 1 . .
O O1 0.55639(10) 0.53418(7) 0.32880(6) 0.01704(17) Uani d . . . 1 . .
C C2 0.72317(15) 0.44916(12) 0.58795(10) 0.0246(3) Uani d . . . 1 . .
H H2 0.762785 0.43005 0.647497 0.03 Uiso calc U . R 1 . .
O O2 0.42394(9) 0.37504(7) 0.27792(6) 0.01751(17) Uani d . . . 1 . .
C C3 0.75702(14) 0.54648(11) 0.56897(9) 0.0234(3) Uani d . . . 1 . .
H H3 0.818403 0.593448 0.616265 0.028 Uiso calc U . R 1 . .
O O3 0.39676(11) 0.26549(7) 0.37639(7) 0.0229(2) Uani d . . . 1 . .
O O4 0.43956(10) -0.01156(7) 0.18079(6) 0.01752(17) Uani d . . . 1 . .
C C4 0.70265(14) 0.57575(10) 0.48238(9) 0.0199(2) Uani d . . . 1 . .
H H4 0.726291 0.642056 0.469598 0.024 Uiso calc U . R 1 . .
C C5 0.61257(13) 0.50565(9) 0.41459(8) 0.0164(2) Uani d . . . 1 . .
O O5 0.53678(10) 0.14712(7) 0.25316(6) 0.01884(18) Uani d . . . 1 . .
O O6 0.66473(12) 0.17405(9) 0.39987(8) 0.0307(2) Uani d . . . 1 . .
C C6 0.57461(13) 0.40909(10) 0.43288(9) 0.0174(2) Uani d . . . 1 . .
C C7 0.46229(13) 0.34226(10) 0.36293(9) 0.0174(2) Uani d . . . 1 . .
C C8 0.51898(13) 0.45836(9) 0.25917(8) 0.0159(2) Uani d . . . 1 . .
C C9 0.64210(13) 0.42195(9) 0.24864(8) 0.0164(2) Uani d . . . 1 . .
H H9 0.621629 0.356006 0.224474 0.02 Uiso calc U . R 1 . .
C C10 0.77608(13) 0.46931(9) 0.26848(8) 0.0150(2) Uani d . . . 1 . .
C C11 0.83448(13) 0.57286(9) 0.30594(9) 0.0167(2) Uani d . . . 1 . .
C C12 0.95151(14) 0.59522(11) 0.38416(10) 0.0219(3) Uani d . . . 1 . .
H H12 0.992037 0.544075 0.413222 0.026 Uiso calc U . R 1 . .
C C13 1.00933(16) 0.69155(12) 0.41995(11) 0.0282(3) Uani d . . . 1 . .
H H13 1.088491 0.705906 0.473412 0.034 Uiso calc U . R 1 . .
C C14 0.95113(17) 0.76662(11) 0.37739(12) 0.0297(3) Uani d . . . 1 . .
H H14 0.990193 0.832443 0.401785 0.036 Uiso calc U . R 1 . .
C C15 0.83605(17) 0.74542(11) 0.29930(12) 0.0280(3) Uani d . . . 1 . .
H H15 0.796416 0.796876 0.270172 0.034 Uiso calc U . R 1 . .
C C17 0.87719(13) 0.41593(9) 0.25040(8) 0.0152(2) Uani d . . . 1 . .
C C16 0.77826(15) 0.64940(10) 0.26335(10) 0.0215(2) Uani d . . . 1 . .
H H16 0.699913 0.635639 0.209386 0.026 Uiso calc U . R 1 . .
C C18 0.87204(15) 0.31787(10) 0.26715(10) 0.0219(3) Uani d . . . 1 . .
H H18 0.804849 0.284117 0.292793 0.026 Uiso calc U . R 1 . .
C C19 0.96480(16) 0.26909(11) 0.24652(12) 0.0267(3) Uani d . . . 1 . .
H H19 0.960406 0.202254 0.258215 0.032 Uiso calc U . R 1 . .
C C20 1.06352(15) 0.31723(11) 0.20906(10) 0.0246(3) Uani d . . . 1 . .
H H20 1.126519 0.283592 0.195085 0.03 Uiso calc U . R 1 . .
C C21 1.06969(14) 0.41480(11) 0.19213(9) 0.0220(3) Uani d . . . 1 . .
H H21 1.136384 0.44806 0.165867 0.026 Uiso calc U . R 1 . .
C C22 0.97814(13) 0.46393(10) 0.21364(9) 0.0180(2) Uani d . . . 1 . .
H H22 0.984376 0.531176 0.203166 0.022 Uiso calc U . R 1 . .
C C23 0.43464(13) 0.49376(10) 0.17182(9) 0.0195(2) Uani d . . . 1 . .
C C24 0.3951(3) 0.43603(16) 0.09108(12) 0.0492(6) Uani d . . . 1 . .
H H24 0.421546 0.374982 0.090622 0.059 Uiso calc U . R 1 . .
C C25 0.3166(3) 0.4675(2) 0.01047(14) 0.0647(8) Uani d . . . 1 . .
H H25 0.288958 0.427276 -0.044805 0.078 Uiso calc U . R 1 . .
C C26 0.2785(2) 0.55571(16) 0.00977(13) 0.0419(4) Uani d . . . 1 . .
H H26 0.227182 0.577647 -0.045808 0.05 Uiso calc U . R 1 . .
C C27 0.31522(19) 0.61166(13) 0.08999(13) 0.0370(4) Uani d . . . 1 . .
H H27 0.287248 0.672149 0.090311 0.044 Uiso calc U . R 1 . .
C C28 0.39314(18) 0.58102(12) 0.17119(11) 0.0303(3) Uani d . . . 1 . .
H H28 0.417843 0.620597 0.22654 0.036 Uiso calc U . R 1 . .
C C29 0.58791(17) -0.03188(12) 0.42689(10) 0.0275(3) Uani d . . . 1 . .
H H29 0.631039 0.009005 0.481961 0.033 Uiso calc U . R 1 . .
C C30 0.5671(2) -0.13111(14) 0.42904(12) 0.0365(4) Uani d . . . 1 . .
H H30 0.595814 -0.159568 0.485474 0.044 Uiso calc U . R 1 . .
C C31 0.50345(19) -0.19050(13) 0.34769(12) 0.0324(3) Uani d . . . 1 . .
H H31 0.491097 -0.259445 0.349559 0.039 Uiso calc U . R 1 . .
C C32 0.45704(15) -0.15109(10) 0.26301(10) 0.0220(3) Uani d . . . 1 . .
H H32 0.412657 -0.191972 0.208024 0.026 Uiso calc U . R 1 . .
C C33 0.47864(14) -0.05108(10) 0.26323(9) 0.0194(2) Uani d . . . 1 . .
C C34 0.54567(14) 0.00953(10) 0.34360(9) 0.0200(2) Uani d . . . 1 . .
C C35 0.58506(14) 0.11520(11) 0.33775(9) 0.0216(3) Uani d . . . 1 . .
C C36 0.41551(13) 0.08480(9) 0.18673(9) 0.0157(2) Uani d . . . 1 . .
C C37 0.29182(13) 0.08636(9) 0.21843(8) 0.0159(2) Uani d . . . 1 . .
H H37 0.295434 0.145128 0.251127 0.019 Uiso calc U . R 1 . .
C C38 0.17688(13) 0.01527(9) 0.20644(8) 0.0157(2) Uani d . . . 1 . .
C C39 0.08157(13) 0.02653(9) 0.25928(9) 0.0172(2) Uani d . . . 1 . .
C C40 0.13744(16) 0.06503(13) 0.34998(10) 0.0267(3) Uani d . . . 1 . .
H H40 0.235668 0.086102 0.376686 0.032 Uiso calc U . R 1 . .
C C41 0.05099(18) 0.07286(14) 0.40153(11) 0.0328(3) Uani d . . . 1 . .
H H41 0.090255 0.098524 0.463429 0.039 Uiso calc U . R 1 . .
C C42 -0.09328(17) 0.04319(13) 0.36277(12) 0.0303(3) Uani d . . . 1 . .
H H42 -0.152642 0.04928 0.397791 0.036 Uiso calc U . R 1 . .
C C43 -0.14949(15) 0.00482(11) 0.27297(12) 0.0251(3) Uani d . . . 1 . .
H H43 -0.247838 -0.015372 0.246292 0.03 Uiso calc U . R 1 . .
C C44 -0.06311(14) -0.00444(10) 0.22140(10) 0.0200(2) Uani d . . . 1 . .
H H44 -0.102704 -0.031971 0.160093 0.024 Uiso calc U . R 1 . .
C C45 0.13623(13) -0.07673(9) 0.14633(9) 0.0178(2) Uani d . . . 1 . .
C C46 0.09918(16) -0.16630(10) 0.18079(11) 0.0240(3) Uani d . . . 1 . .
H H46 0.103571 -0.168377 0.24302 0.029 Uiso calc U . R 1 . .
C C47 0.05595(18) -0.25238(11) 0.12459(13) 0.0315(3) Uani d . . . 1 . .
H H47 0.031938 -0.313015 0.148922 0.038 Uiso calc U . R 1 . .
C C48 0.04747(17) -0.25079(12) 0.03367(13) 0.0318(3) Uani d . . . 1 . .
H H48 0.01719 -0.309969 -0.004417 0.038 Uiso calc U . R 1 . .
C C49 0.08333(17) -0.16251(12) -0.00164(11) 0.0286(3) Uani d . . . 1 . .
H H49 0.077796 -0.160959 -0.064089 0.034 Uiso calc U . R 1 . .
C C50 0.12751(15) -0.07600(11) 0.05447(10) 0.0225(3) Uani d . . . 1 . .
H H50 0.152066 -0.015636 0.029869 0.027 Uiso calc U . R 1 . .
C C51 0.41210(13) 0.12597(9) 0.09631(9) 0.0172(2) Uani d . . . 1 . .
C C52 0.30387(14) 0.16689(11) 0.04606(10) 0.0212(2) Uani d . . . 1 . .
H H52 0.229488 0.170959 0.068827 0.025 Uiso calc U . R 1 . .
C C53 0.30383(16) 0.20208(12) -0.03778(10) 0.0256(3) Uani d . . . 1 . .
H H53 0.228782 0.22939 -0.072532 0.031 Uiso calc U . R 1 . .
C C54 0.41250(17) 0.19742(12) -0.07060(10) 0.0274(3) Uani d . . . 1 . .
H H54 0.412406 0.221748 -0.127771 0.033 Uiso calc U . R 1 . .
C C55 0.52180(19) 0.15726(14) -0.02016(11) 0.0320(3) Uani d . . . 1 . .
H H55 0.596613 0.154032 -0.042768 0.038 Uiso calc U . R 1 . .
C C56 0.52197(16) 0.12187(12) 0.06309(11) 0.0269(3) Uani d . . . 1 . .
H H56 0.59722 0.094679 0.097726 0.032 Uiso calc U . R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 119.64(13) ?
C2 C1 H1 . . 120.2 ?
C6 C1 H1 . . 120.2 ?
C5 O1 C8 . . 113.48(10) ?
C1 C2 C3 . . 120.00(13) ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C7 O2 C8 . . 117.29(10) ?
C4 C3 C2 . . 121.06(13) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C33 O4 C36 . . 114.09(10) ?
C3 C4 C5 . . 118.29(13) ?
C3 C4 H4 . . 120.9 ?
C5 C4 H4 . . 120.9 ?
O1 C5 C6 . . 119.78(11) ?
O1 C5 C4 . . 118.76(12) ?
C6 C5 C4 . . 121.42(12) ?
C35 O5 C36 . . 117.91(10) ?
C5 C6 C1 . . 119.54(12) ?
C5 C6 C7 . . 118.78(12) ?
C1 C6 C7 . . 121.26(12) ?
O3 C7 O2 . . 118.65(12) ?
O3 C7 C6 . . 125.31(13) ?
O2 C7 C6 . . 115.83(11) ?
O1 C8 O2 . . 109.91(10) ?
O1 C8 C23 . . 107.81(10) ?
O2 C8 C23 . . 105.06(10) ?
O1 C8 C9 . . 113.71(10) ?
O2 C8 C9 . . 107.48(10) ?
C23 C8 C9 . . 112.52(11) ?
C10 C9 C8 . . 129.46(12) ?
C10 C9 H9 . . 115.3 ?
C8 C9 H9 . . 115.3 ?
C9 C10 C11 . . 125.79(12) ?
C9 C10 C17 . . 118.53(11) ?
C11 C10 C17 . . 115.68(10) ?
C16 C11 C12 . . 118.64(12) ?
C16 C11 C10 . . 121.78(12) ?
C12 C11 C10 . . 119.55(12) ?
C13 C12 C11 . . 120.74(14) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C14 C13 C12 . . 119.86(14) ?
C14 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C15 C14 C13 . . 119.89(14) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.38(15) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C18 C17 C22 . . 118.51(12) ?
C18 C17 C10 . . 121.76(11) ?
C22 C17 C10 . . 119.72(11) ?
C15 C16 C11 . . 120.48(14) ?
C15 C16 H16 . . 119.8 ?
C11 C16 H16 . . 119.8 ?
C19 C18 C17 . . 120.39(13) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C20 C19 C18 . . 120.56(14) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C21 C20 C19 . . 119.56(13) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C20 C21 C22 . . 119.94(13) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C21 C22 C17 . . 121.01(13) ?
C21 C22 H22 . . 119.5 ?
C17 C22 H22 . . 119.5 ?
C28 C23 C24 . . 119.08(14) ?
C28 C23 C8 . . 121.53(13) ?
C24 C23 C8 . . 119.37(13) ?
C23 C24 C25 . . 119.88(18) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C26 C25 C24 . . 120.83(19) ?
C26 C25 H25 . . 119.6 ?
C24 C25 H25 . . 119.6 ?
C27 C26 C25 . . 119.14(16) ?
C27 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
C26 C27 C28 . . 120.69(17) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C23 C28 C27 . . 120.35(16) ?
C23 C28 H28 . . 119.8 ?
C27 C28 H28 . . 119.8 ?
C30 C29 C34 . . 119.94(15) ?
C30 C29 H29 . . 120.0 ?
C34 C29 H29 . . 120.0 ?
C29 C30 C31 . . 119.54(15) ?
C29 C30 H30 . . 120.2 ?
C31 C30 H30 . . 120.2 ?
C30 C31 C32 . . 121.85(16) ?
C30 C31 H31 . . 119.1 ?
C32 C31 H31 . . 119.1 ?
C33 C32 C31 . . 117.18(14) ?
C33 C32 H32 . . 121.4 ?
C31 C32 H32 . . 121.4 ?
O4 C33 C32 . . 117.78(13) ?
O4 C33 C34 . . 120.38(12) ?
C32 C33 C34 . . 121.73(13) ?
C33 C34 C29 . . 119.71(13) ?
C33 C34 C35 . . 119.03(12) ?
C29 C34 C35 . . 120.87(13) ?
O6 C35 O5 . . 118.69(14) ?
O6 C35 C34 . . 125.50(13) ?
O5 C35 C34 . . 115.56(12) ?
O4 C36 O5 . . 109.36(10) ?
O4 C36 C37 . . 112.16(10) ?
O5 C36 C37 . . 107.02(10) ?
O4 C36 C51 . . 106.40(10) ?
O5 C36 C51 . . 104.67(10) ?
C37 C36 C51 . . 116.84(10) ?
C38 C37 C36 . . 128.42(12) ?
C38 C37 H37 . . 115.8 ?
C36 C37 H37 . . 115.8 ?
C37 C38 C45 . . 126.06(12) ?
C37 C38 C39 . . 118.27(11) ?
C45 C38 C39 . . 115.65(11) ?
C40 C39 C44 . . 118.79(12) ?
C40 C39 C38 . . 119.62(12) ?
C44 C39 C38 . . 121.54(12) ?
C41 C40 C39 . . 120.66(14) ?
C41 C40 H40 . . 119.7 ?
C39 C40 H40 . . 119.7 ?
C40 C41 C42 . . 120.16(15) ?
C40 C41 H41 . . 119.9 ?
C42 C41 H41 . . 119.9 ?
C43 C42 C41 . . 119.54(14) ?
C43 C42 H42 . . 120.2 ?
C41 C42 H42 . . 120.2 ?
C42 C43 C44 . . 120.49(14) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
C43 C44 C39 . . 120.35(14) ?
C43 C44 H44 . . 119.8 ?
C39 C44 H44 . . 119.8 ?
C50 C45 C46 . . 118.46(13) ?
C50 C45 C38 . . 121.77(12) ?
C46 C45 C38 . . 119.70(12) ?
C47 C46 C45 . . 120.35(15) ?
C47 C46 H46 . . 119.8 ?
C45 C46 H46 . . 119.8 ?
C48 C47 C46 . . 120.70(15) ?
C48 C47 H47 . . 119.6 ?
C46 C47 H47 . . 119.7 ?
C47 C48 C49 . . 119.65(14) ?
C47 C48 H48 . . 120.2 ?
C49 C48 H48 . . 120.2 ?
C48 C49 C50 . . 119.93(15) ?
C48 C49 H49 . . 120.0 ?
C50 C49 H49 . . 120.0 ?
C49 C50 C45 . . 120.91(14) ?
C49 C50 H50 . . 119.5 ?
C45 C50 H50 . . 119.5 ?
C52 C51 C56 . . 119.54(12) ?
C52 C51 C36 . . 122.12(12) ?
C56 C51 C36 . . 118.34(12) ?
C51 C52 C53 . . 120.08(13) ?
C51 C52 H52 . . 120.0 ?
C53 C52 H52 . . 120.0 ?
C54 C53 C52 . . 120.17(14) ?
C54 C53 H53 . . 119.9 ?
C52 C53 H53 . . 119.9 ?
C53 C54 C55 . . 119.99(14) ?
C53 C54 H54 . . 120.0 ?
C55 C54 H54 . . 120.0 ?
C56 C55 C54 . . 120.01(14) ?
C56 C55 H55 . . 120.0 ?
C54 C55 H55 . . 120.0 ?
C55 C56 C51 . . 120.21(14) ?
C55 C56 H56 . . 119.9 ?
C51 C56 H56 . . 119.9 ?
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
C1 C2 . 1.382(2) ?
C1 C6 . 1.3937(19) ?
C1 H1 . 0.95 ?
O1 C5 . 1.3721(15) ?
O1 C8 . 1.4103(15) ?
C2 C3 . 1.394(2) ?
C2 H2 . 0.95 ?
O2 C7 . 1.3630(16) ?
O2 C8 . 1.4578(15) ?
C3 C4 . 1.383(2) ?
C3 H3 . 0.95 ?
O3 C7 . 1.2053(16) ?
O4 C33 . 1.3708(16) ?
O4 C36 . 1.4288(16) ?
C4 C5 . 1.3896(17) ?
C4 H4 . 0.95 ?
C5 C6 . 1.3869(18) ?
O5 C35 . 1.3625(17) ?
O5 C36 . 1.4575(15) ?
O6 C35 . 1.2234(18) ?
C6 C7 . 1.4666(18) ?
C8 C23 . 1.5125(18) ?
C8 C9 . 1.5149(18) ?
C9 C10 . 1.3442(17) ?
C9 H9 . 0.95 ?
C10 C11 . 1.4879(17) ?
C10 C17 . 1.4912(17) ?
C11 C16 . 1.3967(19) ?
C11 C12 . 1.3975(18) ?
C12 C13 . 1.391(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.388(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.385(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.388(2) ?
C15 H15 . 0.95 ?
C17 C18 . 1.3937(18) ?
C17 C22 . 1.3967(17) ?
C16 H16 . 0.95 ?
C18 C19 . 1.392(2) ?
C18 H18 . 0.95 ?
C19 C20 . 1.387(2) ?
C19 H19 . 0.95 ?
C20 C21 . 1.387(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.3908(19) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 C28 . 1.375(2) ?
C23 C24 . 1.382(2) ?
C24 C25 . 1.391(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.371(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.365(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.390(2) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.365(2) ?
C29 C34 . 1.398(2) ?
C29 H29 . 0.95 ?
C30 C31 . 1.396(2) ?
C30 H30 . 0.95 ?
C31 C32 . 1.408(2) ?
C31 H31 . 0.95 ?
C32 C33 . 1.3730(19) ?
C32 H32 . 0.95 ?
C33 C34 . 1.397(2) ?
C34 C35 . 1.464(2) ?
C36 C37 . 1.5073(17) ?
C36 C51 . 1.5101(18) ?
C37 C38 . 1.3463(17) ?
C37 H37 . 0.95 ?
C38 C45 . 1.4884(18) ?
C38 C39 . 1.4903(17) ?
C39 C40 . 1.395(2) ?
C39 C44 . 1.3970(18) ?
C40 C41 . 1.387(2) ?
C40 H40 . 0.95 ?
C41 C42 . 1.393(2) ?
C41 H41 . 0.95 ?
C42 C43 . 1.383(2) ?
C42 H42 . 0.95 ?
C43 C44 . 1.3908(19) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C45 C50 . 1.3949(19) ?
C45 C46 . 1.3957(19) ?
C46 C47 . 1.389(2) ?
C46 H46 . 0.95 ?
C47 C48 . 1.382(3) ?
C47 H47 . 0.95 ?
C48 C49 . 1.384(2) ?
C48 H48 . 0.95 ?
C49 C50 . 1.392(2) ?
C49 H49 . 0.95 ?
C50 H50 . 0.95 ?
C51 C52 . 1.3832(18) ?
C51 C56 . 1.3935(19) ?
C52 C53 . 1.391(2) ?
C52 H52 . 0.95 ?
C53 C54 . 1.380(2) ?
C53 H53 . 0.95 ?
C54 C55 . 1.386(2) ?
C54 H54 . 0.95 ?
C55 C56 . 1.383(2) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
