#------------------------------------------------------------------------------
#$Date: 2025-08-19 17:49:58 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/19/2231909.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_2231909
loop_
_publ_author_name
'Pansuriya, Pramod B.'
'Friedrich, Holger B.'
'Maguire, Glenn E. M.'
_publ_section_title
;
 4,6,10,12,16,18,22,24-Octa-O-methyl-2,8,14,20-tetrapentylresorcin[4]arene
;
_journal_coeditor_code           HG5082
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2565
_journal_paper_doi               10.1107/S1600536811034003
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C56 H80 O8'
_chemical_formula_moiety         'C56 H80 O8'
_chemical_formula_sum            'C56 H80 O8'
_chemical_formula_weight         881.20
_chemical_name_systematic
;
4,6,10,12,16,18,22,24-Octa-O-methyl-2,8,14,20-
tetrapentylresorcin[4]arene
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.9290(10)
_cell_angle_beta                 97.9140(10)
_cell_angle_gamma                103.5810(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2084(2)
_cell_length_b                   14.1270(2)
_cell_length_c                   23.1489(4)
_cell_measurement_reflns_used    9018
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.58
_cell_volume                     2534.93(9)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42741
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         0.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         12226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0817P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                7816
_reflns_number_total             12226
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg5082.cif
_cod_data_source_block           I
_cod_original_cell_volume        2534.93(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2231909
_cod_database_fobs_code          2231909
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.57192(19) 0.04899(10) -0.06674(6) 0.0238(3) Uani d . 1 1
H H1 0.4525 0.0246 -0.0692 0.029 Uiso calc R 1 1
C C2 0.65461(18) 0.00564(10) -0.10787(6) 0.0207(3) Uani d . 1 1
C C3 0.82972(18) 0.04165(10) -0.10628(6) 0.0195(3) Uani d . 1 1
C C4 0.91774(18) 0.11977(10) -0.05978(6) 0.0208(3) Uani d . 1 1
H H4 1.0373 0.1438 -0.0571 0.025 Uiso calc R 1 1
C C5 0.84136(19) 0.16501(10) -0.01687(6) 0.0219(3) Uani d . 1 1
C C6 0.66495(19) 0.12805(10) -0.02208(6) 0.0235(3) Uani d . 1 1
C C7 0.9370(2) 0.25271(10) 0.03240(6) 0.0239(3) Uani d . 1 1
H H7 0.8554 0.2941 0.0391 0.029 Uiso calc R 1 1
C C8 1.03311(19) 0.26193(10) 0.19982(6) 0.0246(3) Uani d . 1 1
H H8 1.0392 0.3073 0.2354 0.029 Uiso calc R 1 1
C C9 0.99799(19) 0.28811(10) 0.14464(6) 0.0244(3) Uani d . 1 1
C C10 0.98417(18) 0.22153(10) 0.09158(6) 0.0221(3) Uani d . 1 1
C C11 1.01599(18) 0.13015(10) 0.09603(6) 0.0209(3) Uani d . 1 1
H H11 1.0101 0.0848 0.0604 0.025 Uiso calc R 1 1
C C12 1.05618(18) 0.10183(10) 0.15035(6) 0.0200(3) Uani d . 1 1
C C13 1.05902(18) 0.16881(10) 0.20215(6) 0.0221(3) Uani d . 1 1
C C14 1.08814(17) 0.00129(10) 0.15609(6) 0.0189(3) Uani d . 1 1
H H14 1.1731 0.0135 0.1936 0.023 Uiso calc R 1 1
C C15 0.3894(2) -0.10994(12) -0.15630(7) 0.0338(4) Uani d . 1 1
H H15A 0.3671 -0.1293 -0.1187 0.051 Uiso calc R 1 1
H H15B 0.3444 -0.1677 -0.1888 0.051 Uiso calc R 1 1
H H15C 0.3336 -0.0577 -0.1637 0.051 Uiso calc R 1 1
C C16 0.4127(2) 0.16205(13) 0.00749(8) 0.0373(4) Uani d . 1 1
H H16A 0.3828 0.1829 -0.0301 0.056 Uiso calc R 1 1
H H16B 0.3788 0.2029 0.0396 0.056 Uiso calc R 1 1
H H16C 0.3531 0.0921 0.0043 0.056 Uiso calc R 1 1
C C17 1.0271(3) 0.45754(13) 0.18855(9) 0.0643(7) Uani d . 1 1
H H17A 0.9504 0.4463 0.2172 0.096 Uiso calc R 1 1
H H17B 1.0256 0.5204 0.1758 0.096 Uiso calc R 1 1
H H17C 1.1432 0.4604 0.2073 0.096 Uiso calc R 1 1
C C18 1.0755(2) 0.19585(11) 0.30801(7) 0.0300(4) Uani d . 1 1
H H18A 1.1562 0.2614 0.3144 0.045 Uiso calc R 1 1
H H18B 1.1003 0.1636 0.3415 0.045 Uiso calc R 1 1
H H18C 0.9591 0.2034 0.3049 0.045 Uiso calc R 1 1
C C19 1.0918(2) 0.32067(11) 0.01602(7) 0.0289(4) Uani d . 1 1
H H19A 1.1528 0.3718 0.0515 0.035 Uiso calc R 1 1
H H19B 1.1707 0.2808 0.0045 0.035 Uiso calc R 1 1
C C20 1.0443(3) 0.37200(13) -0.03473(8) 0.0459(5) Uani d . 1 1
H H20A 0.9915 0.3207 -0.0710 0.055 Uiso calc R 1 1
H H20B 0.9576 0.4069 -0.0245 0.055 Uiso calc R 1 1
C C21 1.1938(3) 0.44644(15) -0.04869(10) 0.0658(7) Uani d . 1 1
H H21A 1.1493 0.4820 -0.0783 0.079 Uiso calc R 1 1
H H21B 1.2496 0.4961 -0.0120 0.079 Uiso calc R 1 1
C C22 1.3244(4) 0.40150(18) -0.07211(12) 0.0925(10) Uani d . 1 1
H H22A 1.2664 0.3424 -0.1035 0.111 Uiso calc R 1 1
H H22B 1.3876 0.3791 -0.0396 0.111 Uiso calc R 1 1
C C23 1.4507(4) 0.4738(2) -0.09782(13) 0.1321(16) Uani d . 1 1
H H23A 1.3920 0.4874 -0.1342 0.198 Uiso calc R 1 1
H H23B 1.5432 0.4444 -0.1071 0.198 Uiso calc R 1 1
H H23C 1.4979 0.5359 -0.0687 0.198 Uiso calc R 1 1
C C24 0.92534(19) -0.07005(10) 0.16585(7) 0.0255(3) Uani d . 1 1
H H24A 0.8710 -0.0325 0.1937 0.031 Uiso calc R 1 1
H H24B 0.8449 -0.0933 0.1274 0.031 Uiso calc R 1 1
C C25 0.9520(2) -0.16053(11) 0.19023(8) 0.0348(4) Uani d . 1 1
H H25A 0.8401 -0.2095 0.1847 0.042 Uiso calc R 1 1
H H25B 1.0242 -0.1916 0.1666 0.042 Uiso calc R 1 1
C C26 1.0343(3) -0.13830(14) 0.25552(9) 0.0462(5) Uani d . 1 1
H H26A 0.9687 -0.1010 0.2787 0.055 Uiso calc R 1 1
H H26B 1.1510 -0.0948 0.2603 0.055 Uiso calc R 1 1
C C27 1.0449(3) -0.22990(16) 0.28167(10) 0.0611(6) Uani d . 1 1
H H27A 0.9287 -0.2744 0.2760 0.073 Uiso calc R 1 1
H H27B 1.1136 -0.2662 0.2595 0.073 Uiso calc R 1 1
C C28 1.1227(4) -0.2061(2) 0.34712(12) 0.0945(10) Uani d . 1 1
H H28A 1.2352 -0.1591 0.3535 0.142 Uiso calc R 1 1
H H28B 1.1344 -0.2672 0.3603 0.142 Uiso calc R 1 1
H H28C 1.0488 -0.1766 0.3700 0.142 Uiso calc R 1 1
C C29 0.92260(19) 0.44372(10) 0.56863(6) 0.0225(3) Uani d . 1 1
H H29 1.0429 0.4674 0.5734 0.027 Uiso calc R 1 1
C C30 0.83704(18) 0.47882(9) 0.61160(6) 0.0196(3) Uani d . 1 1
C C31 0.66025(17) 0.44376(9) 0.60632(6) 0.0172(3) Uani d . 1 1
C C32 0.57479(18) 0.37462(9) 0.55514(6) 0.0172(3) Uani d . 1 1
H H32 0.4544 0.3515 0.5501 0.021 Uiso calc R 1 1
C C33 0.65478(18) 0.33708(9) 0.51066(6) 0.0178(3) Uani d . 1 1
C C34 0.83149(18) 0.37388(10) 0.51865(6) 0.0203(3) Uani d . 1 1
C C35 0.56261(18) 0.25566(9) 0.45731(6) 0.0187(3) Uani d . 1 1
H H35 0.6422 0.2131 0.4502 0.022 Uiso calc R 1 1
C C36 0.49061(18) 0.26418(10) 0.29213(6) 0.0210(3) Uani d . 1 1
H H36 0.4891 0.2221 0.2557 0.025 Uiso calc R 1 1
C C37 0.52010(18) 0.23300(10) 0.34572(6) 0.0200(3) Uani d . 1 1
C C38 0.52755(18) 0.29423(10) 0.40005(6) 0.0184(3) Uani d . 1 1
C C39 0.49580(17) 0.38639(9) 0.39833(6) 0.0184(3) Uani d . 1 1
H H39 0.4980 0.4285 0.4348 0.022 Uiso calc R 1 1
C C40 0.46084(17) 0.41983(9) 0.34553(6) 0.0173(3) Uani d . 1 1
C C41 0.46333(18) 0.35759(10) 0.29239(6) 0.0191(3) Uani d . 1 1
C C42 0.42842(17) 0.52173(9) 0.34370(6) 0.0175(3) Uani d . 1 1
H H42 0.3481 0.5141 0.3056 0.021 Uiso calc R 1 1
C C43 1.0998(2) 0.58625(13) 0.66741(8) 0.0365(4) Uani d . 1 1
H H43A 1.1532 0.5312 0.6683 0.055 Uiso calc R 1 1
H H43B 1.1440 0.6354 0.7044 0.055 Uiso calc R 1 1
H H43C 1.1260 0.6174 0.6336 0.055 Uiso calc R 1 1
C C44 1.0860(2) 0.34697(12) 0.48723(7) 0.0324(4) Uani d . 1 1
H H44A 1.1474 0.4175 0.4968 0.049 Uiso calc R 1 1
H H44B 1.1223 0.3140 0.4527 0.049 Uiso calc R 1 1
H H44C 1.1112 0.3161 0.5213 0.049 Uiso calc R 1 1
C C45 0.5143(3) 0.07023(12) 0.29651(8) 0.0532(6) Uani d . 1 1
H H45A 0.4027 0.0656 0.2731 0.080 Uiso calc R 1 1
H H45B 0.5165 0.0054 0.3062 0.080 Uiso calc R 1 1
H H45C 0.6034 0.0905 0.2734 0.080 Uiso calc R 1 1
C C46 0.4490(2) 0.33674(11) 0.18674(6) 0.0304(4) Uani d . 1 1
H H46A 0.5665 0.3314 0.1885 0.046 Uiso calc R 1 1
H H46B 0.4189 0.3690 0.1537 0.046 Uiso calc R 1 1
H H46C 0.3715 0.2702 0.1805 0.046 Uiso calc R 1 1
C C47 0.39980(19) 0.18682(10) 0.46791(6) 0.0225(3) Uani d . 1 1
H H47A 0.3190 0.2268 0.4771 0.027 Uiso calc R 1 1
H H47B 0.3461 0.1378 0.4308 0.027 Uiso calc R 1 1
C C48 0.4288(2) 0.13113(10) 0.51825(7) 0.0256(3) Uani d . 1 1
H H48A 0.5097 0.0912 0.5093 0.031 Uiso calc R 1 1
H H48B 0.4817 0.1799 0.5555 0.031 Uiso calc R 1 1
C C49 0.2662(2) 0.06318(13) 0.52775(8) 0.0374(4) Uani d . 1 1
H H49A 0.1814 0.1019 0.5330 0.045 Uiso calc R 1 1
H H49B 0.2189 0.0106 0.4918 0.045 Uiso calc R 1 1
C C50 0.2925(2) 0.01513(13) 0.58115(8) 0.0406(4) Uani d . 1 1
H H50A 0.3348 0.0677 0.6174 0.049 Uiso calc R 1 1
H H50B 0.3811 -0.0211 0.5767 0.049 Uiso calc R 1 1
C C51 0.1312(3) -0.0566(2) 0.58920(13) 0.0899(10) Uani d . 1 1
H H51A 0.0454 -0.0204 0.5964 0.135 Uiso calc R 1 1
H H51B 0.1572 -0.0875 0.6232 0.135 Uiso calc R 1 1
H H51C 0.0871 -0.1081 0.5532 0.135 Uiso calc R 1 1
C C52 0.59415(19) 0.59643(10) 0.33991(6) 0.0221(3) Uani d . 1 1
H H52A 0.6719 0.6113 0.3788 0.027 Uiso calc R 1 1
H H52B 0.6497 0.5646 0.3099 0.027 Uiso calc R 1 1
C C53 0.5731(2) 0.69418(10) 0.32391(7) 0.0297(4) Uani d . 1 1
H H53A 0.4973 0.7195 0.3486 0.036 Uiso calc R 1 1
H H53B 0.6857 0.7434 0.3340 0.036 Uiso calc R 1 1
C C54 0.5003(3) 0.68609(13) 0.25889(8) 0.0410(4) Uani d . 1 1
H H54A 0.3838 0.6412 0.2497 0.049 Uiso calc R 1 1
H H54B 0.5708 0.6556 0.2341 0.049 Uiso calc R 1 1
C C55 0.4927(3) 0.78484(15) 0.24201(10) 0.0575(6) Uani d . 1 1
H H55A 0.4229 0.8156 0.2669 0.069 Uiso calc R 1 1
H H55B 0.6093 0.8296 0.2509 0.069 Uiso calc R 1 1
C C56 0.4189(4) 0.7761(2) 0.17737(12) 0.0945(10) Uani d . 1 1
H H56A 0.4914 0.7498 0.1523 0.142 Uiso calc R 1 1
H H56B 0.4135 0.8418 0.1698 0.142 Uiso calc R 1 1
H H56C 0.3039 0.7312 0.1680 0.142 Uiso calc R 1 1
O O1 0.56951(13) -0.07364(7) -0.15298(4) 0.0257(2) Uani d . 1 1
O O2 0.59201(14) 0.17402(8) 0.02027(5) 0.0325(3) Uani d . 1 1
O O3 0.97265(16) 0.37925(8) 0.13885(5) 0.0350(3) Uani d . 1 1
O O4 1.09114(14) 0.13645(7) 0.25449(4) 0.0283(3) Uani d . 1 1
O O5 0.91909(13) 0.54939(7) 0.66135(4) 0.0261(2) Uani d . 1 1
O O6 0.90743(13) 0.33729(8) 0.47391(4) 0.0278(2) Uani d . 1 1
O O7 0.54300(15) 0.14038(7) 0.34895(4) 0.0301(3) Uani d . 1 1
O O8 0.43475(14) 0.39443(7) 0.24128(4) 0.0263(2) Uani d . 1 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
C6 C1 C2 . . 119.56(14)
C6 C1 H1 . . 120.2
C2 C1 H1 . . 120.2
O1 C2 C1 . . 122.32(13)
O1 C2 C3 . . 116.16(12)
C1 C2 C3 . . 121.51(13)
C4 C3 C2 . . 116.56(12)
C4 C3 C14 . 2_755 123.66(13)
C2 C3 C14 . 2_755 119.69(12)
C3 C4 C5 . . 124.16(14)
C3 C4 H4 . . 117.9
C5 C4 H4 . . 117.9
C4 C5 C6 . . 116.57(13)
C4 C5 C7 . . 123.90(13)
C6 C5 C7 . . 119.48(12)
O2 C6 C1 . . 122.73(13)
O2 C6 C5 . . 115.69(13)
C1 C6 C5 . . 121.57(13)
C5 C7 C10 . . 112.62(12)
C5 C7 C19 . . 114.10(12)
C10 C7 C19 . . 111.39(12)
C5 C7 H7 . . 106.0
C10 C7 H7 . . 106.0
C19 C7 H7 . . 106.0
C13 C8 C9 . . 119.31(13)
C13 C8 H8 . . 120.3
C9 C8 H8 . . 120.3
O3 C9 C8 . . 122.60(13)
O3 C9 C10 . . 116.08(13)
C8 C9 C10 . . 121.32(13)
C11 C10 C9 . . 117.39(13)
C11 C10 C7 . . 123.70(12)
C9 C10 C7 . . 118.91(12)
C10 C11 C12 . . 123.19(13)
C10 C11 H11 . . 118.4
C12 C11 H11 . . 118.4
C11 C12 C13 . . 117.26(13)
C11 C12 C14 . . 123.93(12)
C13 C12 C14 . . 118.74(12)
O4 C13 C8 . . 123.07(12)
O4 C13 C12 . . 115.54(12)
C8 C13 C12 . . 121.38(13)
C12 C14 C3 . 2_755 113.62(11)
C12 C14 C24 . . 110.26(11)
C3 C14 C24 2_755 . 114.38(11)
C12 C14 H14 . . 105.9
C3 C14 H14 2_755 . 105.9
C24 C14 H14 . . 105.9
O1 C15 H15A . . 109.5
O1 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
O1 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
O2 C16 H16A . . 109.5
O2 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
O2 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
O3 C17 H17A . . 109.5
O3 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
O3 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
O4 C18 H18A . . 109.5
O4 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
O4 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
C20 C19 C7 . . 113.16(14)
C20 C19 H19A . . 108.9
C7 C19 H19A . . 108.9
C20 C19 H19B . . 108.9
C7 C19 H19B . . 108.9
H19A C19 H19B . . 107.8
C21 C20 C19 . . 114.37(17)
C21 C20 H20A . . 108.7
C19 C20 H20A . . 108.7
C21 C20 H20B . . 108.7
C19 C20 H20B . . 108.7
H20A C20 H20B . . 107.6
C22 C21 C20 . . 114.38(17)
C22 C21 H21A . . 108.7
C20 C21 H21A . . 108.7
C22 C21 H21B . . 108.7
C20 C21 H21B . . 108.7
H21A C21 H21B . . 107.6
C21 C22 C23 . . 112.6(3)
C21 C22 H22A . . 109.1
C23 C22 H22A . . 109.1
C21 C22 H22B . . 109.1
C23 C22 H22B . . 109.1
H22A C22 H22B . . 107.8
C22 C23 H23A . . 109.5
C22 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C22 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
C25 C24 C14 . . 115.33(13)
C25 C24 H24A . . 108.4
C14 C24 H24A . . 108.4
C25 C24 H24B . . 108.4
C14 C24 H24B . . 108.4
H24A C24 H24B . . 107.5
C26 C25 C24 . . 114.49(14)
C26 C25 H25A . . 108.6
C24 C25 H25A . . 108.6
C26 C25 H25B . . 108.6
C24 C25 H25B . . 108.6
H25A C25 H25B . . 107.6
C25 C26 C27 . . 114.59(17)
C25 C26 H26A . . 108.6
C27 C26 H26A . . 108.6
C25 C26 H26B . . 108.6
C27 C26 H26B . . 108.6
H26A C26 H26B . . 107.6
C28 C27 C26 . . 113.6(2)
C28 C27 H27A . . 108.8
C26 C27 H27A . . 108.8
C28 C27 H27B . . 108.8
C26 C27 H27B . . 108.8
H27A C27 H27B . . 107.7
C27 C28 H28A . . 109.5
C27 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
C27 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
C30 C29 C34 . . 119.75(13)
C30 C29 H29 . . 120.1
C34 C29 H29 . . 120.1
O5 C30 C29 . . 122.62(13)
O5 C30 C31 . . 116.04(12)
C29 C30 C31 . . 121.34(13)
C32 C31 C30 . . 116.62(12)
C32 C31 C42 . 2_666 123.23(12)
C30 C31 C42 . 2_666 120.10(12)
C31 C32 C33 . . 124.22(13)
C31 C32 H32 . . 117.9
C33 C32 H32 . . 117.9
C34 C33 C32 . . 116.61(12)
C34 C33 C35 . . 119.34(12)
C32 C33 C35 . . 123.95(13)
O6 C34 C29 . . 122.85(13)
O6 C34 C33 . . 115.71(12)
C29 C34 C33 . . 121.44(12)
C33 C35 C38 . . 113.56(11)
C33 C35 C47 . . 114.02(11)
C38 C35 C47 . . 110.54(12)
C33 C35 H35 . . 106.0
C38 C35 H35 . . 106.0
C47 C35 H35 . . 106.0
C41 C36 C37 . . 119.24(12)
C41 C36 H36 . . 120.4
C37 C36 H36 . . 120.4
O7 C37 C36 . . 122.64(12)
O7 C37 C38 . . 115.69(12)
C36 C37 C38 . . 121.67(12)
C39 C38 C37 . . 117.28(12)
C39 C38 C35 . . 123.77(12)
C37 C38 C35 . . 118.91(12)
C38 C39 C40 . . 123.09(12)
C38 C39 H39 . . 118.5
C40 C39 H39 . . 118.5
C39 C40 C41 . . 117.36(12)
C39 C40 C42 . . 123.08(12)
C41 C40 C42 . . 119.50(12)
O8 C41 C36 . . 122.85(12)
O8 C41 C40 . . 115.90(11)
C36 C41 C40 . . 121.24(12)
C31 C42 C40 2_666 . 112.82(10)
C31 C42 C52 2_666 . 114.20(11)
C40 C42 C52 . . 109.85(11)
C31 C42 H42 2_666 . 106.5
C40 C42 H42 . . 106.5
C52 C42 H42 . . 106.5
O5 C43 H43A . . 109.5
O5 C43 H43B . . 109.5
H43A C43 H43B . . 109.5
O5 C43 H43C . . 109.5
H43A C43 H43C . . 109.5
H43B C43 H43C . . 109.5
O6 C44 H44A . . 109.5
O6 C44 H44B . . 109.5
H44A C44 H44B . . 109.5
O6 C44 H44C . . 109.5
H44A C44 H44C . . 109.5
H44B C44 H44C . . 109.5
O7 C45 H45A . . 109.5
O7 C45 H45B . . 109.5
H45A C45 H45B . . 109.5
O7 C45 H45C . . 109.5
H45A C45 H45C . . 109.5
H45B C45 H45C . . 109.5
O8 C46 H46A . . 109.5
O8 C46 H46B . . 109.5
H46A C46 H46B . . 109.5
O8 C46 H46C . . 109.5
H46A C46 H46C . . 109.5
H46B C46 H46C . . 109.5
C48 C47 C35 . . 114.04(12)
C48 C47 H47A . . 108.7
C35 C47 H47A . . 108.7
C48 C47 H47B . . 108.7
C35 C47 H47B . . 108.7
H47A C47 H47B . . 107.6
C49 C48 C47 . . 113.11(13)
C49 C48 H48A . . 109.0
C47 C48 H48A . . 109.0
C49 C48 H48B . . 109.0
C47 C48 H48B . . 109.0
H48A C48 H48B . . 107.8
C50 C49 C48 . . 113.07(14)
C50 C49 H49A . . 109.0
C48 C49 H49A . . 109.0
C50 C49 H49B . . 109.0
C48 C49 H49B . . 109.0
H49A C49 H49B . . 107.8
C49 C50 C51 . . 113.19(17)
C49 C50 H50A . . 108.9
C51 C50 H50A . . 108.9
C49 C50 H50B . . 108.9
C51 C50 H50B . . 108.9
H50A C50 H50B . . 107.8
C50 C51 H51A . . 109.5
C50 C51 H51B . . 109.5
H51A C51 H51B . . 109.5
C50 C51 H51C . . 109.5
H51A C51 H51C . . 109.5
H51B C51 H51C . . 109.5
C53 C52 C42 . . 115.35(12)
C53 C52 H52A . . 108.4
C42 C52 H52A . . 108.4
C53 C52 H52B . . 108.4
C42 C52 H52B . . 108.4
H52A C52 H52B . . 107.5
C54 C53 C52 . . 114.01(13)
C54 C53 H53A . . 108.7
C52 C53 H53A . . 108.7
C54 C53 H53B . . 108.7
C52 C53 H53B . . 108.7
H53A C53 H53B . . 107.6
C53 C54 C55 . . 113.92(16)
C53 C54 H54A . . 108.8
C55 C54 H54A . . 108.8
C53 C54 H54B . . 108.8
C55 C54 H54B . . 108.8
H54A C54 H54B . . 107.7
C56 C55 C54 . . 113.6(2)
C56 C55 H55A . . 108.8
C54 C55 H55A . . 108.8
C56 C55 H55B . . 108.8
C54 C55 H55B . . 108.8
H55A C55 H55B . . 107.7
C55 C56 H56A . . 109.5
C55 C56 H56B . . 109.5
H56A C56 H56B . . 109.5
C55 C56 H56C . . 109.5
H56A C56 H56C . . 109.5
H56B C56 H56C . . 109.5
C2 O1 C15 . . 117.02(11)
C6 O2 C16 . . 117.76(12)
C9 O3 C17 . . 118.75(13)
C13 O4 C18 . . 118.20(11)
C30 O5 C43 . . 116.80(11)
C34 O6 C44 . . 117.70(12)
C37 O7 C45 . . 119.00(12)
C41 O8 C46 . . 117.68(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C6 . 1.387(2)
C1 C2 . 1.3908(19)
C1 H1 . 0.9500
C2 O1 . 1.3790(16)
C2 C3 . 1.4009(19)
C3 C4 . 1.3933(19)
C3 C14 2_755 1.5299(18)
C4 C5 . 1.3968(19)
C4 H4 . 0.9500
C5 C6 . 1.400(2)
C5 C7 . 1.5200(19)
C6 O2 . 1.3740(16)
C7 C10 . 1.530(2)
C7 C19 . 1.534(2)
C7 H7 . 1.0000
C8 C13 . 1.389(2)
C8 C9 . 1.395(2)
C8 H8 . 0.9500
C9 O3 . 1.3750(17)
C9 C10 . 1.3996(19)
C10 C11 . 1.3919(19)
C11 C12 . 1.3980(19)
C11 H11 . 0.9500
C12 C13 . 1.4014(18)
C12 C14 . 1.5257(18)
C13 O4 . 1.3736(17)
C14 C3 2_755 1.5299(18)
C14 C24 . 1.5407(19)
C14 H14 . 1.0000
C15 O1 . 1.4335(17)
C15 H15A . 0.9800
C15 H15B . 0.9800
C15 H15C . 0.9800
C16 O2 . 1.4249(19)
C16 H16A . 0.9800
C16 H16B . 0.9800
C16 H16C . 0.9800
C17 O3 . 1.4064(19)
C17 H17A . 0.9800
C17 H17B . 0.9800
C17 H17C . 0.9800
C18 O4 . 1.4241(17)
C18 H18A . 0.9800
C18 H18B . 0.9800
C18 H18C . 0.9800
C19 C20 . 1.526(2)
C19 H19A . 0.9900
C19 H19B . 0.9900
C20 C21 . 1.525(3)
C20 H20A . 0.9900
C20 H20B . 0.9900
C21 C22 . 1.489(4)
C21 H21A . 0.9900
C21 H21B . 0.9900
C22 C23 . 1.528(3)
C22 H22A . 0.9900
C22 H22B . 0.9900
C23 H23A . 0.9800
C23 H23B . 0.9800
C23 H23C . 0.9800
C24 C25 . 1.524(2)
C24 H24A . 0.9900
C24 H24B . 0.9900
C25 C26 . 1.520(2)
C25 H25A . 0.9900
C25 H25B . 0.9900
C26 C27 . 1.526(2)
C26 H26A . 0.9900
C26 H26B . 0.9900
C27 C28 . 1.514(3)
C27 H27A . 0.9900
C27 H27B . 0.9900
C28 H28A . 0.9800
C28 H28B . 0.9800
C28 H28C . 0.9800
C29 C30 . 1.3896(19)
C29 C34 . 1.3900(19)
C29 H29 . 0.9500
C30 O5 . 1.3743(16)
C30 C31 . 1.4004(19)
C31 C32 . 1.3928(18)
C31 C42 2_666 1.5263(17)
C32 C33 . 1.3972(18)
C32 H32 . 0.9500
C33 C34 . 1.3967(19)
C33 C35 . 1.5211(18)
C34 O6 . 1.3752(15)
C35 C38 . 1.5262(18)
C35 C47 . 1.5317(19)
C35 H35 . 1.0000
C36 C41 . 1.3886(18)
C36 C37 . 1.3887(19)
C36 H36 . 0.9500
C37 O7 . 1.3765(15)
C37 C38 . 1.3965(18)
C38 C39 . 1.3919(18)
C39 C40 . 1.3947(19)
C39 H39 . 0.9500
C40 C41 . 1.4023(18)
C40 C42 . 1.5300(17)
C41 O8 . 1.3777(16)
C42 C31 2_666 1.5263(17)
C42 C52 . 1.5360(18)
C42 H42 . 1.0000
C43 O5 . 1.4314(18)
C43 H43A . 0.9800
C43 H43B . 0.9800
C43 H43C . 0.9800
C44 O6 . 1.4252(18)
C44 H44A . 0.9800
C44 H44B . 0.9800
C44 H44C . 0.9800
C45 O7 . 1.3961(18)
C45 H45A . 0.9800
C45 H45B . 0.9800
C45 H45C . 0.9800
C46 O8 . 1.4277(16)
C46 H46A . 0.9800
C46 H46B . 0.9800
C46 H46C . 0.9800
C47 C48 . 1.5264(19)
C47 H47A . 0.9900
C47 H47B . 0.9900
C48 C49 . 1.516(2)
C48 H48A . 0.9900
C48 H48B . 0.9900
C49 C50 . 1.514(2)
C49 H49A . 0.9900
C49 H49B . 0.9900
C50 C51 . 1.520(3)
C50 H50A . 0.9900
C50 H50B . 0.9900
C51 H51A . 0.9800
C51 H51B . 0.9800
C51 H51C . 0.9800
C52 C53 . 1.5254(19)
C52 H52A . 0.9900
C52 H52B . 0.9900
C53 C54 . 1.517(2)
C53 H53A . 0.9900
C53 H53B . 0.9900
C54 C55 . 1.519(2)
C54 H54A . 0.9900
C54 H54B . 0.9900
C55 C56 . 1.510(3)
C55 H55A . 0.9900
C55 H55B . 0.9900
C56 H56A . 0.9800
C56 H56B . 0.9800
C56 H56C . 0.9800
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C6 C1 C2 O1 . . 179.45(13)
C6 C1 C2 C3 . . -1.7(2)
O1 C2 C3 C4 . . -178.09(12)
C1 C2 C3 C4 . . 3.0(2)
O1 C2 C3 C14 . 2_755 5.19(18)
C1 C2 C3 C14 . 2_755 -173.70(13)
C2 C3 C4 C5 . . -2.1(2)
C14 C3 C4 C5 2_755 . 174.45(13)
C3 C4 C5 C6 . . -0.1(2)
C3 C4 C5 C7 . . -177.63(13)
C2 C1 C6 O2 . . -179.54(13)
C2 C1 C6 C5 . . -0.7(2)
C4 C5 C6 O2 . . -179.51(12)
C7 C5 C6 O2 . . -1.86(19)
C4 C5 C6 C1 . . 1.5(2)
C7 C5 C6 C1 . . 179.19(13)
C4 C5 C7 C10 . . -98.86(16)
C6 C5 C7 C10 . . 83.67(16)
C4 C5 C7 C19 . . 29.4(2)
C6 C5 C7 C19 . . -148.07(14)
C13 C8 C9 O3 . . -179.32(13)
C13 C8 C9 C10 . . 1.6(2)
O3 C9 C10 C11 . . 177.45(13)
C8 C9 C10 C11 . . -3.4(2)
O3 C9 C10 C7 . . -2.0(2)
C8 C9 C10 C7 . . 177.10(14)
C5 C7 C10 C11 . . 29.8(2)
C19 C7 C10 C11 . . -99.88(16)
C5 C7 C10 C9 . . -150.77(13)
C19 C7 C10 C9 . . 79.56(16)
C9 C10 C11 C12 . . 1.7(2)
C7 C10 C11 C12 . . -178.89(13)
C10 C11 C12 C13 . . 1.9(2)
C10 C11 C12 C14 . . 178.79(13)
C9 C8 C13 O4 . . -178.79(13)
C9 C8 C13 C12 . . 2.1(2)
C11 C12 C13 O4 . . 177.07(12)
C14 C12 C13 O4 . . -0.02(19)
C11 C12 C13 C8 . . -3.8(2)
C14 C12 C13 C8 . . 179.12(13)
C11 C12 C14 C3 . 2_755 32.57(19)
C13 C12 C14 C3 . 2_755 -150.54(13)
C11 C12 C14 C24 . . -97.35(16)
C13 C12 C14 C24 . . 79.54(16)
C5 C7 C19 C20 . . 63.96(17)
C10 C7 C19 C20 . . -167.15(13)
C7 C19 C20 C21 . . 175.30(16)
C19 C20 C21 C22 . . 65.6(3)
C20 C21 C22 C23 . . 167.7(2)
C12 C14 C24 C25 . . -162.65(12)
C3 C14 C24 C25 2_755 . 67.83(17)
C14 C24 C25 C26 . . 73.33(18)
C24 C25 C26 C27 . . 174.15(15)
C25 C26 C27 C28 . . -178.36(18)
C34 C29 C30 O5 . . -178.55(13)
C34 C29 C30 C31 . . 1.3(2)
O5 C30 C31 C32 . . 177.96(11)
C29 C30 C31 C32 . . -1.94(19)
O5 C30 C31 C42 . 2_666 -4.43(18)
C29 C30 C31 C42 . 2_666 175.67(12)
C30 C31 C32 C33 . . 1.92(19)
C42 C31 C32 C33 2_666 . -175.61(12)
C31 C32 C33 C34 . . -1.21(19)
C31 C32 C33 C35 . . 174.97(12)
C30 C29 C34 O6 . . 178.80(12)
C30 C29 C34 C33 . . -0.6(2)
C32 C33 C34 O6 . . -178.93(11)
C35 C33 C34 O6 . . 4.70(18)
C32 C33 C34 C29 . . 0.49(19)
C35 C33 C34 C29 . . -175.88(12)
C34 C33 C35 C38 . . -81.52(16)
C32 C33 C35 C38 . . 102.39(15)
C34 C33 C35 C47 . . 150.64(12)
C32 C33 C35 C47 . . -25.45(18)
C41 C36 C37 O7 . . 177.96(13)
C41 C36 C37 C38 . . -1.7(2)
O7 C37 C38 C39 . . -176.61(12)
C36 C37 C38 C39 . . 3.1(2)
O7 C37 C38 C35 . . 1.04(19)
C36 C37 C38 C35 . . -179.26(13)
C33 C35 C38 C39 . . -32.11(19)
C47 C35 C38 C39 . . 97.51(15)
C33 C35 C38 C37 . . 150.41(13)
C47 C35 C38 C37 . . -79.97(16)
C37 C38 C39 C40 . . -1.3(2)
C35 C38 C39 C40 . . -178.77(13)
C38 C39 C40 C41 . . -1.9(2)
C38 C39 C40 C42 . . -179.11(12)
C37 C36 C41 O8 . . 179.39(13)
C37 C36 C41 C40 . . -1.6(2)
C39 C40 C41 O8 . . -177.60(12)
C42 C40 C41 O8 . . -0.27(19)
C39 C40 C41 C36 . . 3.3(2)
C42 C40 C41 C36 . . -179.34(13)
C39 C40 C42 C31 . 2_666 -32.87(18)
C41 C40 C42 C31 . 2_666 149.96(13)
C39 C40 C42 C52 . . 95.80(15)
C41 C40 C42 C52 . . -81.38(15)
C33 C35 C47 C48 . . -60.43(16)
C38 C35 C47 C48 . . 170.21(11)
C35 C47 C48 C49 . . -179.75(13)
C47 C48 C49 C50 . . -174.79(14)
C48 C49 C50 C51 . . -177.45(18)
C31 C42 C52 C53 2_666 . -65.20(16)
C40 C42 C52 C53 . . 166.90(12)
C42 C52 C53 C54 . . -74.83(17)
C52 C53 C54 C55 . . -175.36(14)
C53 C54 C55 C56 . . -179.55(18)
C1 C2 O1 C15 . . 0.5(2)
C3 C2 O1 C15 . . -178.42(13)
C1 C6 O2 C16 . . -20.1(2)
C5 C6 O2 C16 . . 160.93(13)
C8 C9 O3 C17 . . 17.2(2)
C10 C9 O3 C17 . . -163.64(17)
C8 C13 O4 C18 . . 8.3(2)
C12 C13 O4 C18 . . -172.56(13)
C29 C30 O5 C43 . . 0.0(2)
C31 C30 O5 C43 . . -179.86(13)
C29 C34 O6 C44 . . 19.75(19)
C33 C34 O6 C44 . . -160.84(13)
C36 C37 O7 C45 . . -8.4(2)
C38 C37 O7 C45 . . 171.30(16)
C36 C41 O8 C46 . . -5.6(2)
C40 C41 O8 C46 . . 175.33(13)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139082060
