#------------------------------------------------------------------------------
#$Date: 2019-11-25 11:38:42 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/02/4130290.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_4130290
loop_
_publ_author_name
'Suzuki, Mitsuharu'
'Kotyk, Juliet F Khosrowabadi'
'Khan, Saeed I.'
'Rubin, Yves'
_publ_section_title
;
 Directing the Crystallization of Dehydro[24]annulenes into Supramolecular
 Nanotubular Scaffolds.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5939
_journal_page_last               5956
_journal_paper_doi               10.1021/jacs.6b01939
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C56 H32 O16, 3(C3 H6 O)'
_chemical_formula_sum            'C65 H50 O19'
_chemical_formula_weight         1135.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.308(2)
_cell_angle_beta                 76.651(2)
_cell_angle_gamma                77.200(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0494(17)
_cell_length_b                   12.367(3)
_cell_length_c                   14.371(3)
_cell_measurement_reflns_used    7801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      3.69
_cell_volume                     1357.3(5)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.970
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17900
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6995
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0924P)²+0.9757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                5093
_reflns_number_total             6995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b01939_si_002.cif
_cod_data_source_block           1d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4130290
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
O1Z O 0.3674(14) 1.0193(11) 0.0659(8) 0.154(3) Uani 0.50 1 d PDU . .
C1Z C 0.5000 1.0000 0.0000 0.154(3) Uani 1 2 d SDU . .
C2Z C 0.575(2) 0.8751(12) -0.0231(12) 0.154(3) Uani 0.50 1 d PDU . .
H2Z1 H 0.5010 0.8311 0.0188 0.231 Uiso 0.50 1 calc PR . .
H2Z2 H 0.6941 0.8541 -0.0127 0.231 Uiso 0.50 1 calc PR . .
H2Z3 H 0.5774 0.8610 -0.0900 0.231 Uiso 0.50 1 calc PR . .
C3Z C 0.641(2) 1.0513(16) -0.0579(12) 0.154(3) Uani 0.50 1 d PDU . .
H3Z1 H 0.6179 1.1299 -0.0408 0.231 Uiso 0.50 1 calc PR . .
H3Z2 H 0.6446 1.0446 -0.1260 0.231 Uiso 0.50 1 calc PR . .
H3Z3 H 0.7541 1.0133 -0.0450 0.231 Uiso 0.50 1 calc PR . .
C1S C 0.3222(6) 0.4462(4) 0.9214(3) 0.0762(9) Uani 1 1 d DU . .
O1S O 0.4068(10) 0.5141(5) 0.8677(4) 0.0762(9) Uani 0.54 1 d PDU A 1
C3S C 0.1782(11) 0.4166(7) 0.8969(5) 0.0762(9) Uani 0.54 1 d PDU A 1
H3S1 H 0.1752 0.4388 0.8308 0.114 Uiso 0.54 1 calc PR A 1
H3S2 H 0.0698 0.4543 0.9401 0.114 Uiso 0.54 1 calc PR A 1
H3S3 H 0.1896 0.3362 0.9029 0.114 Uiso 0.54 1 calc PR A 1
C2S C 0.3748(12) 0.4222(8) 1.0184(5) 0.0762(9) Uani 0.54 1 d PDU A 1
H2S1 H 0.4843 0.4456 1.0159 0.114 Uiso 0.54 1 calc PR A 1
H2S2 H 0.3909 0.3425 1.0316 0.114 Uiso 0.54 1 calc PR A 1
H2S3 H 0.2824 0.4631 1.0693 0.114 Uiso 0.54 1 calc PR A 1
O1T O 0.4110(13) 0.4662(9) 0.8530(7) 0.092(2) Uani 0.36 1 d PDU A 2
C2T C 0.3523(18) 0.3393(12) 0.9852(9) 0.092(2) Uani 0.36 1 d PDU A 2
H2T1 H 0.4780 0.3108 0.9792 0.138 Uiso 0.36 1 calc PR A 2
H2T2 H 0.3017 0.2824 0.9638 0.138 Uiso 0.36 1 calc PR A 2
H2T3 H 0.2958 0.3583 1.0522 0.138 Uiso 0.36 1 calc PR A 2
C3T C 0.1176(13) 0.4754(13) 0.9340(10) 0.092(2) Uani 0.36 1 d PDU A 2
H3T1 H 0.0842 0.5406 0.8954 0.138 Uiso 0.36 1 calc PR A 2
H3T2 H 0.0614 0.4914 1.0015 0.138 Uiso 0.36 1 calc PR A 2
H3T3 H 0.0799 0.4124 0.9129 0.138 Uiso 0.36 1 calc PR A 2
O1Y O 0.297(4) 0.5273(17) 0.8680(19) 0.074(6) Uiso 0.10 1 d PD A 3
C3Y C 0.288(6) 0.3362(17) 0.914(3) 0.074(6) Uiso 0.10 1 d PD A 3
H3Y1 H 0.3691 0.2817 0.9435 0.111 Uiso 0.10 1 calc PR A 3
H3Y2 H 0.3052 0.3171 0.8468 0.111 Uiso 0.10 1 calc PR A 3
H3Y3 H 0.1676 0.3359 0.9478 0.111 Uiso 0.10 1 calc PR A 3
C2Y C 0.448(5) 0.443(3) 0.987(3) 0.074(6) Uiso 0.10 1 d PD . 3
H2Y1 H 0.4978 0.3655 1.0008 0.111 Uiso 0.10 1 calc PR . 3
H2Y2 H 0.3849 0.4815 1.0473 0.111 Uiso 0.10 1 calc PR . 3
H2Y3 H 0.5429 0.4793 0.9558 0.111 Uiso 0.10 1 calc PR . 3
C1 C -0.1093(3) 0.18308(17) 0.07143(16) 0.0246(4) Uani 1 1 d . . .
C2 C -0.0953(3) 0.11829(17) 0.15479(15) 0.0220(4) Uani 1 1 d . . .
C3 C -0.0328(3) 0.14729(17) 0.22683(16) 0.0243(4) Uani 1 1 d . . .
H3A H -0.0263 0.0975 0.2789 0.029 Uiso 1 1 calc R . .
C4 C 0.0238(3) 0.24730(18) 0.22999(15) 0.0248(5) Uani 1 1 d . . .
C5 C 0.0696(3) 0.33174(18) 0.24015(15) 0.0249(5) Uani 1 1 d . . .
C6 C 0.1216(3) 0.42598(18) 0.25627(16) 0.0249(5) Uani 1 1 d . . .
C7 C 0.1685(3) 0.50659(17) 0.27586(15) 0.0240(4) Uani 1 1 d . . .
C8 C 0.2251(3) 0.59527(17) 0.30772(15) 0.0227(4) Uani 1 1 d . . .
H8A H 0.2572 0.5879 0.3677 0.027 Uiso 1 1 calc R . .
C9 C 0.2367(3) 0.69048(17) 0.25828(15) 0.0225(4) Uani 1 1 d . . .
C10 C 0.1932(3) 0.70994(17) 0.16765(16) 0.0239(4) Uani 1 1 d . . .
C11 C 0.1620(3) 0.73791(18) 0.09089(16) 0.0265(5) Uani 1 1 d . . .
C12 C 0.1321(3) 0.77647(18) 0.00412(16) 0.0266(5) Uani 1 1 d . . .
C13 C -0.1651(3) 0.01521(18) 0.15467(16) 0.0261(5) Uani 1 1 d . . .
H13A H -0.2898 0.0355 0.1516 0.031 Uiso 1 1 calc R . .
H13B H -0.0992 -0.0309 0.0980 0.031 Uiso 1 1 calc R . .
C14 C -0.2214(3) -0.13538(17) 0.25258(16) 0.0239(4) Uani 1 1 d . . .
C15 C -0.1955(3) -0.19718(17) 0.34125(15) 0.0225(4) Uani 1 1 d . . .
C16 C -0.2331(3) -0.30251(18) 0.35084(16) 0.0246(4) Uani 1 1 d . . .
H16 H -0.2787 -0.3306 0.3039 0.030 Uiso 1 1 calc R . .
C17 C -0.2027(3) -0.36567(18) 0.43025(16) 0.0258(5) Uani 1 1 d . . .
C18 C -0.1364(3) -0.32442(18) 0.49886(16) 0.0263(5) Uani 1 1 d . . .
H18 H -0.1128 -0.3687 0.5521 0.032 Uiso 1 1 calc R . .
C19 C -0.1049(3) -0.21796(19) 0.48918(16) 0.0252(5) Uani 1 1 d . . .
C20 C -0.1338(3) -0.15296(18) 0.41015(16) 0.0240(4) Uani 1 1 d . . .
H20 H -0.1118 -0.0803 0.4036 0.029 Uiso 1 1 calc R . .
C21 C 0.2964(3) 0.78439(18) 0.29377(16) 0.0245(4) Uani 1 1 d . . .
H21A H 0.4064 0.7954 0.2505 0.029 Uiso 1 1 calc R . .
H21B H 0.2065 0.8539 0.2959 0.029 Uiso 1 1 calc R . .
C22 C 0.3604(3) 0.83573(18) 0.43535(16) 0.0240(4) Uani 1 1 d . . .
C23 C 0.3947(3) 0.79731(17) 0.52990(16) 0.0230(4) Uani 1 1 d . . .
C24 C 0.3705(3) 0.69383(18) 0.56490(16) 0.0252(5) Uani 1 1 d . . .
H24 H 0.3281 0.6473 0.5295 0.030 Uiso 1 1 calc R . .
C25 C 0.4092(3) 0.65936(18) 0.65260(16) 0.0251(5) Uani 1 1 d . . .
C26 C 0.4743(3) 0.72608(18) 0.70382(16) 0.0259(5) Uani 1 1 d . . .
H26 H 0.5014 0.7018 0.7633 0.031 Uiso 1 1 calc R . .
C27 C 0.4997(3) 0.82931(18) 0.66715(16) 0.0250(4) Uani 1 1 d . . .
C28 C 0.4572(3) 0.86610(18) 0.58085(16) 0.0250(4) Uani 1 1 d . . .
H28 H 0.4707 0.9374 0.5571 0.030 Uiso 1 1 calc R . .
O1 O -0.1474(2) -0.04612(12) 0.24057(11) 0.0249(3) Uani 1 1 d . . .
O2 O -0.2957(2) -0.16081(14) 0.19587(12) 0.0323(4) Uani 1 1 d . . .
O3 O -0.2340(2) -0.46958(13) 0.44399(13) 0.0328(4) Uani 1 1 d . . .
H3 H -0.2765 -0.4856 0.3996 0.049 Uiso 1 1 calc R . .
O4 O -0.0428(2) -0.17267(14) 0.55584(12) 0.0332(4) Uani 1 1 d . . .
H4 H -0.1411 -0.1562 0.5965 0.050 Uiso 1 1 d . . .
O5 O 0.3240(2) 0.75625(12) 0.38807(11) 0.0251(3) Uani 1 1 d . . .
O6 O 0.3662(2) 0.92733(13) 0.40265(12) 0.0321(4) Uani 1 1 d . . .
O7 O 0.3822(2) 0.55695(13) 0.68402(13) 0.0323(4) Uani 1 1 d . . .
H7 H 0.3911 0.5488 0.7412 0.048 Uiso 1 1 calc R . .
O8 O 0.5658(2) 0.89190(14) 0.71939(12) 0.0323(4) Uani 1 1 d . . .
H8 H 0.5751 0.9519 0.6910 0.048 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
C3Z O1Z C1Z 86.6(14) 2_675 .
C3Z O1Z C2Z 149.3(18) 2_675 2_675
C1Z O1Z C2Z 66.9(8) . 2_675
O1Z C1Z O1Z 180.000(3) 2_675 .
O1Z C1Z C3Z 142.6(8) . .
O1Z C1Z C2Z 65.8(8) 2_675 .
O1Z C1Z C2Z 114.2(8) . .
C3Z C1Z C2Z 101.9(9) . .
C1Z C2Z H2Z1 109.5 . .
C1Z C2Z H2Z2 109.5 . .
H2Z1 C2Z H2Z2 109.5 . .
C1Z C2Z H2Z3 109.5 . .
H2Z1 C2Z H2Z3 109.5 . .
H2Z2 C2Z H2Z3 109.5 . .
C1Z C3Z H3Z1 109.5 . .
C1Z C3Z H3Z2 109.5 . .
H3Z1 C3Z H3Z2 109.5 . .
C1Z C3Z H3Z3 109.5 . .
H3Z1 C3Z H3Z3 109.5 . .
H3Z2 C3Z H3Z3 109.5 . .
O1T C1S O1Y 51.7(15) . .
O1T C1S C3S 107.5(8) . .
O1Y C1S C3S 86.2(13) . .
O1S C1S C3S 120.8(5) . .
O1T C1S C3Y 109.8(19) . .
O1Y C1S C3Y 128.7(16) . .
O1S C1S C3Y 138.4(18) . .
C3S C1S C3Y 51.0(17) . .
O1T C1S C2Y 97.6(19) . .
O1Y C1S C2Y 119.1(15) . .
O1S C1S C2Y 86.7(16) . .
C3S C1S C2Y 152.4(17) . .
C3Y C1S C2Y 110(2) . .
O1T C1S C2S 125.1(8) . .
O1Y C1S C2S 137.2(13) . .
O1S C1S C2S 113.1(6) . .
C3S C1S C2S 125.2(6) . .
C3Y C1S C2S 93.7(17) . .
O1T C1S C3T 120.9(7) . .
O1Y C1S C3T 76.6(15) . .
O1S C1S C3T 115.7(7) . .
C3Y C1S C3T 79.2(19) . .
C2Y C1S C3T 135(2) . .
C2S C1S C3T 111.7(6) . .
O1T C1S C2T 127.5(7) . .
O1Y C1S C2T 177.0(14) . .
O1S C1S C2T 141.6(7) . .
C3S C1S C2T 91.5(7) . .
C3Y C1S C2T 48.3(16) . .
C2Y C1S C2T 63.6(16) . .
C3T C1S C2T 102.6(7) . .
C1S C3S H3S1 109.5 . .
C1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C1S C2T H2T1 109.5 . .
C1S C2T H2T2 109.5 . .
H2T1 C2T H2T2 109.5 . .
C1S C2T H2T3 109.5 . .
H2T1 C2T H2T3 109.5 . .
H2T2 C2T H2T3 109.5 . .
C1S C3T H3T1 109.5 . .
C1S C3T H3T2 109.5 . .
H3T1 C3T H3T2 109.5 . .
C1S C3T H3T3 109.5 . .
H3T1 C3T H3T3 109.5 . .
H3T2 C3T H3T3 109.5 . .
C1S C3Y H3Y1 109.5 . .
C1S C3Y H3Y2 109.5 . .
H3Y1 C3Y H3Y2 109.5 . .
C1S C3Y H3Y3 109.5 . .
H3Y1 C3Y H3Y3 109.5 . .
H3Y2 C3Y H3Y3 109.5 . .
C1S C2Y C2Y 128(3) . 2_667
C1S C2Y H2Y1 109.5 . .
C2Y C2Y H2Y1 120.4 2_667 .
C1S C2Y H2Y2 109.5 . .
C2Y C2Y H2Y2 68.3 2_667 .
H2Y1 C2Y H2Y2 109.5 . .
C1S C2Y H2Y3 109.5 . .
H2Y1 C2Y H2Y3 109.5 . .
H2Y2 C2Y H2Y3 109.5 . .
C12 C1 C2 168.8(2) 2_565 .
C3 C2 C1 124.24(19) . .
C3 C2 C13 123.82(18) . .
C1 C2 C13 111.90(18) . .
C2 C3 C4 124.17(19) . .
C2 C3 H3A 117.9 . .
C4 C3 H3A 117.9 . .
C5 C4 C3 175.0(2) . .
C4 C5 C6 177.1(2) . .
C7 C6 C5 176.0(2) . .
C6 C7 C8 174.1(2) . .
C9 C8 C7 124.2(2) . .
C9 C8 H8A 117.9 . .
C7 C8 H8A 117.9 . .
C8 C9 C10 122.6(2) . .
C8 C9 C21 123.39(19) . .
C10 C9 C21 114.01(17) . .
C11 C10 C9 172.5(2) . .
C10 C11 C12 175.6(2) . .
C1 C12 C11 175.6(2) 2_565 .
O1 C13 C2 109.03(17) . .
O1 C13 H13A 109.9 . .
C2 C13 H13A 109.9 . .
O1 C13 H13B 109.9 . .
C2 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
O2 C14 O1 122.61(19) . .
O2 C14 C15 125.5(2) . .
O1 C14 C15 111.89(18) . .
C20 C15 C16 121.70(19) . .
C20 C15 C14 121.54(19) . .
C16 C15 C14 116.75(19) . .
C17 C16 C15 118.8(2) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
O3 C17 C18 117.20(19) . .
O3 C17 C16 122.3(2) . .
C18 C17 C16 120.5(2) . .
C17 C18 C19 119.58(19) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
O4 C19 C18 121.82(19) . .
O4 C19 C20 117.1(2) . .
C18 C19 C20 121.1(2) . .
C15 C20 C19 118.2(2) . .
C15 C20 H20 120.9 . .
C19 C20 H20 120.9 . .
O5 C21 C9 107.68(16) . .
O5 C21 H21A 110.2 . .
C9 C21 H21A 110.2 . .
O5 C21 H21B 110.2 . .
C9 C21 H21B 110.2 . .
H21A C21 H21B 108.5 . .
O6 C22 O5 122.9(2) . .
O6 C22 C23 125.0(2) . .
O5 C22 C23 112.13(18) . .
C28 C23 C24 121.0(2) . .
C28 C23 C22 118.09(19) . .
C24 C23 C22 120.8(2) . .
C23 C24 C25 119.1(2) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
O7 C25 C26 122.5(2) . .
O7 C25 C24 116.8(2) . .
C26 C25 C24 120.7(2) . .
C25 C26 C27 119.5(2) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
O8 C27 C28 122.0(2) . .
O8 C27 C26 117.57(19) . .
C28 C27 C26 120.5(2) . .
C23 C28 C27 119.2(2) . .
C23 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C14 O1 C13 114.17(16) . .
C17 O3 H3 109.5 . .
C19 O4 H4 95.9 . .
C22 O5 C21 116.10(16) . .
C25 O7 H7 109.5 . .
C27 O8 H8 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1Z C3Z 0.906(19) 2_675
O1Z C1Z 1.239(11) .
O1Z C2Z 1.537(18) 2_675
C1Z O1Z 1.239(11) 2_675
C1Z C3Z 1.491(14) .
C1Z C2Z 1.551(14) .
C2Z H2Z1 0.9800 .
C2Z H2Z2 0.9800 .
C2Z H2Z3 0.9800 .
C3Z H3Z1 0.9800 .
C3Z H3Z2 0.9800 .
C3Z H3Z3 0.9800 .
C1S O1T 1.126(9) .
C1S O1Y 1.242(14) .
C1S O1S 1.308(7) .
C1S C3S 1.410(8) .
C1S C3Y 1.459(15) .
C1S C2Y 1.534(15) .
C1S C2S 1.547(7) .
C1S C3T 1.575(10) .
C1S C2T 1.580(10) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C2T H2T1 0.9800 .
C2T H2T2 0.9800 .
C2T H2T3 0.9800 .
C3T H3T1 0.9800 .
C3T H3T2 0.9800 .
C3T H3T3 0.9800 .
C3Y H3Y1 0.9800 .
C3Y H3Y2 0.9800 .
C3Y H3Y3 0.9800 .
C2Y C2Y 1.88(7) 2_667
C2Y H2Y1 0.9800 .
C2Y H2Y2 0.9800 .
C2Y H2Y3 0.9800 .
C1 C12 1.209(3) 2_565
C1 C2 1.422(3) .
C2 C3 1.345(3) .
C2 C13 1.503(3) .
C3 C4 1.416(3) .
C3 H3A 0.9500 .
C4 C5 1.207(3) .
C5 C6 1.369(3) .
C6 C7 1.207(3) .
C7 C8 1.409(3) .
C8 C9 1.356(3) .
C8 H8A 0.9500 .
C9 C10 1.422(3) .
C9 C21 1.502(3) .
C10 C11 1.205(3) .
C11 C12 1.368(3) .
C12 C1 1.210(3) 2_565
C13 O1 1.437(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O2 1.206(3) .
C14 O1 1.353(3) .
C14 C15 1.487(3) .
C15 C20 1.387(3) .
C15 C16 1.395(3) .
C16 C17 1.390(3) .
C16 H16 0.9500 .
C17 O3 1.360(3) .
C17 C18 1.388(3) .
C18 C19 1.390(3) .
C18 H18 0.9500 .
C19 O4 1.370(3) .
C19 C20 1.394(3) .
C20 H20 0.9500 .
C21 O5 1.438(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O6 1.212(3) .
C22 O5 1.340(3) .
C22 C23 1.484(3) .
C23 C28 1.390(3) .
C23 C24 1.391(3) .
C24 C25 1.393(3) .
C24 H24 0.9500 .
C25 O7 1.370(3) .
C25 C26 1.387(3) .
C26 C27 1.397(3) .
C26 H26 0.9500 .
C27 O8 1.366(3) .
C27 C28 1.392(3) .
C28 H28 0.9500 .
O3 H3 0.8400 .
O4 H4 0.8574 .
O7 H7 0.8400 .
O8 H8 0.8400 .
