#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/21/8102129.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_8102129
loop_
_publ_author_name
'Gruber, Tobias'
'Seichter, Wilhelm'
'Weber, Edwin'
_publ_section_title
;
Crystal structure of 25,26,27,28-tetrabenzyloxy-5,11,17,23-tert-butylcalix
[4]arene, C₇₂H₈₀O₄
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              222
_journal_page_last               224
_journal_volume                  222
_journal_year                    2007
_chemical_formula_sum            'C72 H80 O4'
_chemical_formula_weight         1009.36
_chemical_name_systematic
; 
 25,26,27,28-tetrabenzyloxy-5,11,17,23-tert-butylcalix[4]arene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.6600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3709(3)
_cell_length_b                   23.2467(6)
_cell_length_c                   25.1444(7)
_cell_measurement_temperature    273(2)
_cell_volume                     6055.5(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 2003)'
_computing_data_collection       'APEX 2 (Bruker-AXS)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX 2 CCD'
_diffrn_measurement_method       phi/omega
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45635
_diffrn_reflns_theta_full        24.46
_diffrn_reflns_theta_max         24.46
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         9971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0865P)²+4.1444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                5647
_reflns_number_total             9971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2012.cff
_cod_data_source_block           togr_10_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4074(3) 0.24059(13) -0.00339(11) 0.0328(7) Uani 1 4 e d . . .
H1A H 0.4384 0.2532 -0.0373 0.039 Uiso 1 4 e calc R . .
H1B H 0.4145 0.1990 -0.0018 0.039 Uiso 1 4 e calc R . .
C2 C 0.2673(3) 0.25797(13) 0.00053(11) 0.0309(7) Uani 1 4 e d . . .
C3 C 0.2173(3) 0.30304(13) -0.03026(12) 0.0356(8) Uani 1 4 e d . . .
H3 H 0.2676 0.3182 -0.0565 0.043 Uiso 1 4 e calc R . .
C4 C 0.0957(3) 0.32664(13) -0.02377(12) 0.0367(8) Uani 1 4 e d . . .
C5 C 0.0239(3) 0.30295(13) 0.01649(12) 0.0362(8) Uani 1 4 e d . . .
H5 H -0.0574 0.3180 0.0222 0.043 Uiso 1 4 e calc R . .
C6 C 0.0691(3) 0.25750(13) 0.04857(12) 0.0329(7) Uani 1 4 e d . . .
C7 C 0.1893(3) 0.23390(12) 0.03862(11) 0.0292(7) Uani 1 4 e d . . .
C8 C 0.0429(3) 0.37641(14) -0.05791(14) 0.0462(9) Uani 1 4 e d . . .
C9 C 0.1393(5) 0.3957(2) -0.09951(19) 0.0913(16) Uani 1 4 e d . . .
H9A H 0.1544 0.3644 -0.1234 0.137 Uiso 1 4 e calc R . .
H9B H 0.2193 0.4068 -0.0817 0.137 Uiso 1 4 e calc R . .
H9C H 0.1040 0.4278 -0.1193 0.137 Uiso 1 4 e calc R . .
C10 C -0.0787(5) 0.3588(2) -0.0879(2) 0.110(2) Uani 1 4 e d . . .
H10A H -0.0607 0.3275 -0.1113 0.165 Uiso 1 4 e calc R . .
H10B H -0.1119 0.3908 -0.1085 0.165 Uiso 1 4 e calc R . .
H10C H -0.1414 0.3469 -0.0633 0.165 Uiso 1 4 e calc R . .
C11 C 0.0223(6) 0.42779(19) -0.02245(19) 0.0977(17) Uani 1 4 e d . . .
H11A H -0.0054 0.4601 -0.0439 0.147 Uiso 1 4 e calc R . .
H11B H 0.1017 0.4371 -0.0032 0.147 Uiso 1 4 e calc R . .
H11C H -0.0426 0.4188 0.0023 0.147 Uiso 1 4 e calc R . .
C12 C 0.2560(3) 0.13496(13) 0.04509(14) 0.0405(8) Uani 1 4 e d . . .
H12A H 0.3408 0.1208 0.0564 0.049 Uiso 1 4 e calc R . .
H12B H 0.2551 0.1409 0.0069 0.049 Uiso 1 4 e calc R . .
C13 C 0.1570(3) 0.09055(13) 0.05734(13) 0.0381(8) Uani 1 4 e d . . .
C14 C 0.0313(3) 0.09513(15) 0.03645(14) 0.0456(9) Uani 1 4 e d . . .
H14 H 0.0069 0.1269 0.0159 0.055 Uiso 1 4 e calc R . .
C15 C -0.0581(4) 0.05252(17) 0.04613(17) 0.0610(11) Uani 1 4 e d . . .
H15 H -0.1420 0.0557 0.0317 0.073 Uiso 1 4 e calc R . .
C16 C -0.0237(4) 0.00575(17) 0.07687(19) 0.0685(13) Uani 1 4 e d . . .
H16 H -0.0843 -0.0226 0.0832 0.082 Uiso 1 4 e calc R . .
C17 C 0.1004(5) 0.00059(17) 0.09835(17) 0.0685(12) Uani 1 4 e d . . .
H17 H 0.1236 -0.0308 0.1196 0.082 Uiso 1 4 e calc R . .
C18 C 0.1899(4) 0.04261(15) 0.08799(15) 0.0546(10) Uani 1 4 e d . . .
H18 H 0.2742 0.0387 0.1018 0.066 Uiso 1 4 e calc R . .
C19 C -0.0048(3) 0.23701(13) 0.09573(12) 0.0338(7) Uani 1 4 e d . . .
H19A H -0.0006 0.1954 0.0980 0.041 Uiso 1 4 e calc R . .
H19B H -0.0948 0.2481 0.0909 0.041 Uiso 1 4 e calc R . .
C20 C 0.0526(3) 0.26330(13) 0.14702(12) 0.0302(7) Uani 1 4 e d . . .
C21 C 0.0476(3) 0.32276(13) 0.15426(12) 0.0329(7) Uani 1 4 e d . . .
H21 H 0.0020 0.3449 0.1290 0.039 Uiso 1 4 e calc R . .
C22 C 0.1078(3) 0.35033(13) 0.19766(12) 0.0317(7) Uani 1 4 e d . . .
C23 C 0.1776(3) 0.31582(12) 0.23364(12) 0.0307(7) Uani 1 4 e d . . .
H23 H 0.2227 0.3334 0.2621 0.037 Uiso 1 4 e calc R . .
C24 C 0.1833(3) 0.25617(12) 0.22922(11) 0.0272(7) Uani 1 4 e d . . .
C25 C 0.1179(3) 0.23009(12) 0.18595(12) 0.0274(7) Uani 1 4 e d . . .
C26 C 0.0936(3) 0.41523(13) 0.20653(13) 0.0404(8) Uani 1 4 e d . . .
C27 C 0.0795(6) 0.44850(18) 0.15543(18) 0.0952(17) Uani 1 4 e d . . .
H27A H 0.0738 0.4888 0.1632 0.143 Uiso 1 4 e calc R . .
H27B H 0.0026 0.4364 0.1358 0.143 Uiso 1 4 e calc R . .
H27C H 0.1531 0.4416 0.1346 0.143 Uiso 1 4 e calc R . .
C28 C -0.0274(5) 0.42402(18) 0.2381(2) 0.0938(17) Uani 1 4 e d . . .
H28A H -0.0384 0.4643 0.2451 0.141 Uiso 1 4 e calc R . .
H28B H -0.0184 0.4034 0.2711 0.141 Uiso 1 4 e calc R . .
H28C H -0.1014 0.4099 0.2177 0.141 Uiso 1 4 e calc R . .
C29 C 0.2044(5) 0.44034(17) 0.2398(2) 0.1001(19) Uani 1 4 e d . . .
H29A H 0.2837 0.4334 0.2227 0.150 Uiso 1 4 e calc R . .
H29B H 0.2081 0.4226 0.2743 0.150 Uiso 1 4 e calc R . .
H29C H 0.1918 0.4810 0.2435 0.150 Uiso 1 4 e calc R . .
C30 C 0.0111(3) 0.13997(13) 0.19754(13) 0.0384(8) Uani 1 4 e d . . .
H30A H 0.0065 0.1026 0.1805 0.046 Uiso 1 4 e calc R . .
H30B H -0.0664 0.1611 0.1869 0.046 Uiso 1 4 e calc R . .
C31 C 0.0171(3) 0.13224(13) 0.25681(13) 0.0371(8) Uani 1 4 e d . . .
C32 C -0.0403(3) 0.17145(15) 0.29000(15) 0.0483(9) Uani 1 4 e d . . .
H32 H -0.0896 0.2014 0.2754 0.058 Uiso 1 4 e calc R . .
C33 C -0.0246(4) 0.16610(19) 0.34480(17) 0.0651(11) Uani 1 4 e d . . .
H33 H -0.0625 0.1928 0.3667 0.078 Uiso 1 4 e calc R . .
C34 C 0.0468(4) 0.1215(2) 0.36703(18) 0.0743(13) Uani 1 4 e d . . .
H34 H 0.0576 0.1182 0.4038 0.089 Uiso 1 4 e calc R . .
C35 C 0.1020(4) 0.08185(19) 0.33440(18) 0.0673(12) Uani 1 4 e d . . .
H35 H 0.1494 0.0514 0.3492 0.081 Uiso 1 4 e calc R . .
C36 C 0.0872(3) 0.08703(15) 0.27985(16) 0.0490(9) Uani 1 4 e d . . .
H36 H 0.1247 0.0599 0.2582 0.059 Uiso 1 4 e calc R . .
C37 C 0.2641(3) 0.22209(13) 0.27026(12) 0.0302(7) Uani 1 4 e d . . .
H37A H 0.2347 0.2304 0.3055 0.036 Uiso 1 4 e calc R . .
H37B H 0.2521 0.1813 0.2636 0.036 Uiso 1 4 e calc R . .
C38 C 0.4060(3) 0.23661(12) 0.26847(11) 0.0262(7) Uani 1 4 e d . . .
C39 C 0.4645(3) 0.27184(12) 0.30720(11) 0.0303(7) Uani 1 4 e d . . .
H39 H 0.4172 0.2827 0.3361 0.036 Uiso 1 4 e calc R . .
C40 C 0.5912(3) 0.29156(12) 0.30450(11) 0.0294(7) Uani 1 4 e d . . .
C41 C 0.6580(3) 0.27501(12) 0.26011(12) 0.0306(7) Uani 1 4 e d . . .
H41 H 0.7417 0.2885 0.2567 0.037 Uiso 1 4 e calc R . .
C42 C 0.6046(3) 0.23907(12) 0.22074(11) 0.0283(7) Uani 1 4 e d . . .
C43 C 0.4782(3) 0.21913(12) 0.22598(11) 0.0254(7) Uani 1 4 e d . . .
C44 C 0.6515(3) 0.33295(13) 0.34552(12) 0.0393(8) Uani 1 4 e d . . .
C45 C 0.5731(4) 0.33768(16) 0.39562(13) 0.0507(9) Uani 1 4 e d . . .
H45A H 0.4886 0.3523 0.3861 0.076 Uiso 1 4 e calc R . .
H45B H 0.6161 0.3633 0.4206 0.076 Uiso 1 4 e calc R . .
H45C H 0.5656 0.3004 0.4115 0.076 Uiso 1 4 e calc R . .
C46 C 0.7878(3) 0.31281(19) 0.36337(15) 0.0641(11) Uani 1 4 e d . . .
H46A H 0.7836 0.2744 0.3772 0.096 Uiso 1 4 e calc R . .
H46B H 0.8227 0.3381 0.3906 0.096 Uiso 1 4 e calc R . .
H46C H 0.8422 0.3134 0.3335 0.096 Uiso 1 4 e calc R . .
C47 C 0.6572(5) 0.39268(15) 0.31988(15) 0.0684(12) Uani 1 4 e d . . .
H47A H 0.7051 0.3905 0.2882 0.103 Uiso 1 4 e calc R . .
H47B H 0.6990 0.4191 0.3445 0.103 Uiso 1 4 e calc R . .
H47C H 0.5712 0.4059 0.3110 0.103 Uiso 1 4 e calc R . .
C48 C 0.4052(3) 0.12617(13) 0.19823(14) 0.0396(8) Uani 1 4 e d . . .
H48A H 0.3508 0.1085 0.1704 0.048 Uiso 1 4 e calc R . .
H48B H 0.3605 0.1235 0.2312 0.048 Uiso 1 4 e calc R . .
C49 C 0.5290(3) 0.09340(13) 0.20415(12) 0.0337(7) Uani 1 4 e d . . .
C50 C 0.6008(3) 0.09313(14) 0.25171(14) 0.0449(9) Uani 1 4 e d . . .
H50 H 0.5698 0.1122 0.2810 0.054 Uiso 1 4 e calc R . .
C51 C 0.7193(3) 0.06463(15) 0.25649(16) 0.0530(10) Uani 1 4 e d . . .
H51 H 0.7673 0.0651 0.2886 0.064 Uiso 1 4 e calc R . .
C52 C 0.7641(3) 0.03609(14) 0.21370(18) 0.0541(10) Uani 1 4 e d . . .
H52 H 0.8429 0.0170 0.2168 0.065 Uiso 1 4 e calc R . .
C53 C 0.6939(3) 0.03534(14) 0.16619(16) 0.0515(10) Uani 1 4 e d . . .
H53 H 0.7251 0.0157 0.1372 0.062 Uiso 1 4 e calc R . .
C54 C 0.5767(3) 0.06380(13) 0.16127(14) 0.0425(8) Uani 1 4 e d . . .
H54 H 0.5294 0.0631 0.1289 0.051 Uiso 1 4 e calc R . .
C55 C 0.6756(3) 0.22571(13) 0.17090(11) 0.0318(7) Uani 1 4 e d . . .
H55A H 0.6683 0.1850 0.1630 0.038 Uiso 1 4 e calc R . .
H55B H 0.7664 0.2348 0.1768 0.038 Uiso 1 4 e calc R . .
C56 C 0.6198(3) 0.26035(12) 0.12402(11) 0.0285(7) Uani 1 4 e d . . .
C57 C 0.6238(3) 0.31994(13) 0.12614(12) 0.0337(7) Uani 1 4 e d . . .
H57 H 0.6687 0.3373 0.1547 0.040 Uiso 1 4 e calc R . .
C58 C 0.5639(3) 0.35490(13) 0.08749(12) 0.0346(7) Uani 1 4 e d . . .
C59 C 0.4968(3) 0.32667(13) 0.04616(12) 0.0346(7) Uani 1 4 e d . . .
H59 H 0.4539 0.3488 0.0201 0.041 Uiso 1 4 e calc R . .
C60 C 0.4903(3) 0.26705(13) 0.04170(11) 0.0303(7) Uani 1 4 e d . . .
C61 C 0.5561(3) 0.23422(12) 0.08027(11) 0.0276(7) Uani 1 4 e d . . .
C62 C 0.5726(3) 0.42057(14) 0.08958(15) 0.0521(10) Uani 1 4 e d . . .
C63 C 0.5966(7) 0.44241(19) 0.1449(2) 0.137(3) Uani 1 4 e d . . .
H63A H 0.5956 0.4837 0.1447 0.205 Uiso 1 4 e calc R . .
H63B H 0.6792 0.4291 0.1587 0.205 Uiso 1 4 e calc R . .
H63C H 0.5303 0.4285 0.1671 0.205 Uiso 1 4 e calc R . .
C64 C 0.6829(7) 0.4386(2) 0.0543(4) 0.180(4) Uani 1 4 e d . . .
H64A H 0.6697 0.4218 0.0196 0.270 Uiso 1 4 e calc R . .
H64B H 0.7638 0.4256 0.0701 0.270 Uiso 1 4 e calc R . .
H64C H 0.6842 0.4798 0.0511 0.270 Uiso 1 4 e calc R . .
C65 C 0.4539(5) 0.44883(18) 0.0661(2) 0.1031(19) Uani 1 4 e d . . .
H65A H 0.3803 0.4363 0.0848 0.155 Uiso 1 4 e calc R . .
H65B H 0.4427 0.4385 0.0292 0.155 Uiso 1 4 e calc R . .
H65C H 0.4625 0.4898 0.0693 0.155 Uiso 1 4 e calc R . .
C66 C 0.6722(3) 0.15072(14) 0.05529(13) 0.0403(8) Uani 1 4 e d . . .
H66A H 0.6822 0.1111 0.0669 0.048 Uiso 1 4 e calc R . .
H66B H 0.7461 0.1723 0.0695 0.048 Uiso 1 4 e calc R . .
C67 C 0.6692(3) 0.15296(17) -0.00367(14) 0.0473(9) Uani 1 4 e d . . .
C68 C 0.7209(4) 0.20265(19) -0.02773(16) 0.0620(11) Uani 1 4 e d . . .
H68 H 0.7635 0.2302 -0.0067 0.074 Uiso 1 4 e calc R . .
C69 C 0.7086(4) 0.2102(2) -0.08170(18) 0.0796(14) Uani 1 4 e d . . .
H69 H 0.7397 0.2434 -0.0973 0.095 Uiso 1 4 e calc R . .
C70 C 0.6489(4) 0.1674(3) -0.11308(18) 0.0845(15) Uani 1 4 e d . . .
H70 H 0.6397 0.1726 -0.1497 0.101 Uiso 1 4 e calc R . .
C71 C 0.6040(4) 0.1186(2) -0.09126(17) 0.0732(13) Uani 1 4 e d . . .
H71 H 0.5680 0.0895 -0.1126 0.088 Uiso 1 4 e calc R . .
C72 C 0.6134(4) 0.1126(2) -0.03438(17) 0.0669(12) Uani 1 4 e d . . .
H72 H 0.5799 0.0799 -0.0187 0.080 Uiso 1 4 e calc R . .
O1 O 0.23371(19) 0.18922(8) 0.07090(8) 0.0346(5) Uani 1 4 e d . . .
O2 O 0.12276(18) 0.17062(8) 0.18013(8) 0.0327(5) Uani 1 4 e d . . .
O3 O 0.42321(18) 0.18595(8) 0.18548(8) 0.0321(5) Uani 1 4 e d . . .
O4 O 0.55510(18) 0.17434(8) 0.07623(8) 0.0322(5) Uani 1 4 e d . . .
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
_geom_angle_publ_flag
C2 C1 C60 110.7(2) . . ?
C2 C1 H1A 109.5 . . ?
C60 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C60 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C3 C2 C7 118.0(3) . . ?
C3 C2 C1 120.0(3) . . ?
C7 C2 C1 121.7(3) . . ?
C2 C3 C4 123.3(3) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C8 122.4(3) . . ?
C5 C4 C8 121.1(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 C19 120.3(3) . . ?
C5 C6 C19 121.3(3) . . ?
O1 C7 C6 117.8(3) . . ?
O1 C7 C2 120.9(3) . . ?
C6 C7 C2 121.0(3) . . ?
C10 C8 C11 112.0(4) . . ?
C10 C8 C4 110.4(3) . . ?
C11 C8 C4 108.9(3) . . ?
C10 C8 C9 107.1(4) . . ?
C11 C8 C9 106.5(4) . . ?
C4 C8 C9 111.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C13 112.6(3) . . ?
O1 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
O1 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 C12 120.7(3) . . ?
C18 C13 C12 120.9(3) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C13 121.5(4) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C6 C19 C20 110.1(2) . . ?
C6 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C6 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C25 118.4(3) . . ?
C21 C20 C19 119.5(3) . . ?
C25 C20 C19 122.0(3) . . ?
C22 C21 C20 122.8(3) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 C22 C21 116.6(3) . . ?
C23 C22 C26 121.7(3) . . ?
C21 C22 C26 121.7(3) . . ?
C22 C23 C24 123.1(3) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 C37 119.3(3) . . ?
C25 C24 C37 122.4(3) . . ?
O2 C25 C24 119.7(3) . . ?
O2 C25 C20 119.6(3) . . ?
C24 C25 C20 120.6(3) . . ?
C27 C26 C29 108.5(4) . . ?
C27 C26 C28 109.0(4) . . ?
C29 C26 C28 106.5(4) . . ?
C27 C26 C22 112.9(3) . . ?
C29 C26 C22 112.7(3) . . ?
C28 C26 C22 107.1(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 C31 111.3(2) . . ?
O2 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
O2 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 C30 121.3(3) . . ?
C36 C31 C30 120.1(3) . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C38 C37 C24 111.7(2) . . ?
C38 C37 H37A 109.3 . . ?
C24 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C24 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C43 118.5(3) . . ?
C39 C38 C37 120.3(3) . . ?
C43 C38 C37 121.0(2) . . ?
C38 C39 C40 122.7(3) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C41 C40 C39 116.9(3) . . ?
C41 C40 C44 120.8(3) . . ?
C39 C40 C44 122.2(3) . . ?
C42 C41 C40 122.6(3) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C41 C42 C43 118.4(3) . . ?
C41 C42 C55 121.3(3) . . ?
C43 C42 C55 120.2(3) . . ?
O3 C43 C38 120.7(2) . . ?
O3 C43 C42 118.1(2) . . ?
C38 C43 C42 120.9(3) . . ?
C40 C44 C47 108.1(3) . . ?
C40 C44 C45 112.6(3) . . ?
C47 C44 C45 108.2(3) . . ?
C40 C44 C46 110.4(3) . . ?
C47 C44 C46 110.2(3) . . ?
C45 C44 C46 107.3(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O3 C48 C49 113.2(2) . . ?
O3 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
O3 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C54 118.3(3) . . ?
C50 C49 C48 121.0(3) . . ?
C54 C49 C48 120.7(3) . . ?
C49 C50 C51 120.9(3) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 119.6(3) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 120.5(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.7(3) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?
C42 C55 C56 110.5(2) . . ?
C42 C55 H55A 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C42 C55 H55B 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C57 C56 C61 118.5(3) . . ?
C57 C56 C55 119.3(3) . . ?
C61 C56 C55 122.0(3) . . ?
C56 C57 C58 123.0(3) . . ?
C56 C57 H57 118.5 . . ?
C58 C57 H57 118.5 . . ?
C59 C58 C57 116.0(3) . . ?
C59 C58 C62 121.6(3) . . ?
C57 C58 C62 122.3(3) . . ?
C58 C59 C60 123.5(3) . . ?
C58 C59 H59 118.3 . . ?
C60 C59 H59 118.3 . . ?
C61 C60 C59 118.1(3) . . ?
C61 C60 C1 122.8(3) . . ?
C59 C60 C1 119.1(3) . . ?
C60 C61 C56 120.7(3) . . ?
C60 C61 O4 119.7(2) . . ?
C56 C61 O4 119.6(2) . . ?
C63 C62 C65 108.5(4) . . ?
C63 C62 C58 112.2(3) . . ?
C65 C62 C58 112.3(3) . . ?
C63 C62 C64 110.5(5) . . ?
C65 C62 C64 105.9(5) . . ?
C58 C62 C64 107.3(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O4 C66 C67 111.7(2) . . ?
O4 C66 H66A 109.3 . . ?
C67 C66 H66A 109.3 . . ?
O4 C66 H66B 109.3 . . ?
C67 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?
C72 C67 C68 119.3(4) . . ?
C72 C67 C66 123.0(4) . . ?
C68 C67 C66 117.6(3) . . ?
C69 C68 C67 120.4(4) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C70 119.2(5) . . ?
C68 C69 H69 120.4 . . ?
C70 C69 H69 120.4 . . ?
C71 C70 C69 121.4(4) . . ?
C71 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
C70 C71 C72 118.5(5) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
C67 C72 C71 121.2(5) . . ?
C67 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C7 O1 C12 116.6(2) . . ?
C25 O2 C30 115.1(2) . . ?
C43 O3 C48 115.4(2) . . ?
C61 O4 C66 113.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.515(4) . ?
C1 C60 1.521(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.389(4) . ?
C2 C7 1.400(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(4) . ?
C4 C8 1.527(4) . ?
C5 C6 1.397(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(4) . ?
C6 C19 1.518(4) . ?
C7 O1 1.384(3) . ?
C8 C10 1.496(5) . ?
C8 C11 1.512(5) . ?
C8 C9 1.547(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O1 1.442(4) . ?
C12 C13 1.498(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.387(4) . ?
C13 C18 1.389(5) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.523(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.395(4) . ?
C20 C25 1.397(4) . ?
C21 C22 1.389(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(4) . ?
C22 C26 1.533(4) . ?
C23 C24 1.392(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(4) . ?
C24 C37 1.521(4) . ?
C25 O2 1.391(3) . ?
C26 C27 1.501(5) . ?
C26 C29 1.507(5) . ?
C26 C28 1.529(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O2 1.445(3) . ?
C30 C31 1.500(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.389(5) . ?
C31 C36 1.389(4) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.378(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.513(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.390(4) . ?
C38 C43 1.393(4) . ?
C39 C40 1.396(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.395(4) . ?
C40 C44 1.523(4) . ?
C41 C42 1.391(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.402(4) . ?
C42 C55 1.515(4) . ?
C43 O3 1.380(3) . ?
C44 C47 1.533(5) . ?
C44 C45 1.534(4) . ?
C44 C46 1.537(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O3 1.440(4) . ?
C48 C49 1.494(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.379(4) . ?
C49 C54 1.389(4) . ?
C50 C51 1.396(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.364(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.370(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.385(5) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.520(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.387(4) . ?
C56 C61 1.395(4) . ?
C57 C58 1.391(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.389(4) . ?
C58 C62 1.530(4) . ?
C59 C60 1.392(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.389(4) . ?
C61 O4 1.396(3) . ?
C62 C63 1.492(6) . ?
C62 C65 1.492(5) . ?
C62 C64 1.538(7) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 O4 1.453(3) . ?
C66 C67 1.482(5) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C72 1.330(5) . ?
C67 C68 1.421(5) . ?
C68 C69 1.369(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.397(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.353(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.436(6) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C60 C1 C2 C3 98.3(3) . . . . ?
C60 C1 C2 C7 -74.8(4) . . . . ?
C7 C2 C3 C4 2.4(4) . . . . ?
C1 C2 C3 C4 -170.9(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 C8 179.7(3) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C8 C4 C5 C6 -179.9(3) . . . . ?
C4 C5 C6 C7 -2.1(4) . . . . ?
C4 C5 C6 C19 173.3(3) . . . . ?
C5 C6 C7 O1 179.5(3) . . . . ?
C19 C6 C7 O1 4.0(4) . . . . ?
C5 C6 C7 C2 5.2(4) . . . . ?
C19 C6 C7 C2 -170.3(3) . . . . ?
C3 C2 C7 O1 -179.4(3) . . . . ?
C1 C2 C7 O1 -6.2(4) . . . . ?
C3 C2 C7 C6 -5.3(4) . . . . ?
C1 C2 C7 C6 167.9(3) . . . . ?
C3 C4 C8 C10 119.8(4) . . . . ?
C5 C4 C8 C10 -61.2(5) . . . . ?
C3 C4 C8 C11 -116.8(4) . . . . ?
C5 C4 C8 C11 62.2(4) . . . . ?
C3 C4 C8 C9 0.6(5) . . . . ?
C5 C4 C8 C9 179.7(3) . . . . ?
O1 C12 C13 C14 70.8(4) . . . . ?
O1 C12 C13 C18 -111.9(3) . . . . ?
C18 C13 C14 C15 -0.2(5) . . . . ?
C12 C13 C14 C15 177.2(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 C13 1.4(6) . . . . ?
C14 C13 C18 C17 -0.9(5) . . . . ?
C12 C13 C18 C17 -178.2(3) . . . . ?
C7 C6 C19 C20 77.1(3) . . . . ?
C5 C6 C19 C20 -98.2(3) . . . . ?
C6 C19 C20 C21 64.3(3) . . . . ?
C6 C19 C20 C25 -111.6(3) . . . . ?
C25 C20 C21 C22 1.9(4) . . . . ?
C19 C20 C21 C22 -174.1(3) . . . . ?
C20 C21 C22 C23 1.7(4) . . . . ?
C20 C21 C22 C26 -176.0(3) . . . . ?
C21 C22 C23 C24 -3.4(4) . . . . ?
C26 C22 C23 C24 174.3(3) . . . . ?
C22 C23 C24 C25 1.4(4) . . . . ?
C22 C23 C24 C37 179.1(3) . . . . ?
C23 C24 C25 O2 179.4(2) . . . . ?
C37 C24 C25 O2 1.7(4) . . . . ?
C23 C24 C25 C20 2.4(4) . . . . ?
C37 C24 C25 C20 -175.2(2) . . . . ?
C21 C20 C25 O2 179.0(2) . . . . ?
C19 C20 C25 O2 -5.1(4) . . . . ?
C21 C20 C25 C24 -4.0(4) . . . . ?
C19 C20 C25 C24 171.9(3) . . . . ?
C23 C22 C26 C27 150.0(3) . . . . ?
C21 C22 C26 C27 -32.5(4) . . . . ?
C23 C22 C26 C29 26.7(5) . . . . ?
C21 C22 C26 C29 -155.7(4) . . . . ?
C23 C22 C26 C28 -90.0(4) . . . . ?
C21 C22 C26 C28 87.5(4) . . . . ?
O2 C30 C31 C32 93.0(3) . . . . ?
O2 C30 C31 C36 -83.3(3) . . . . ?
C36 C31 C32 C33 1.7(5) . . . . ?
C30 C31 C32 C33 -174.6(3) . . . . ?
C31 C32 C33 C34 -0.8(6) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C34 C35 C36 C31 0.2(6) . . . . ?
C32 C31 C36 C35 -1.4(5) . . . . ?
C30 C31 C36 C35 175.0(3) . . . . ?
C23 C24 C37 C38 -64.0(3) . . . . ?
C25 C24 C37 C38 113.6(3) . . . . ?
C24 C37 C38 C39 103.7(3) . . . . ?
C24 C37 C38 C43 -70.9(3) . . . . ?
C43 C38 C39 C40 1.7(4) . . . . ?
C37 C38 C39 C40 -173.1(3) . . . . ?
C38 C39 C40 C41 1.0(4) . . . . ?
C38 C39 C40 C44 176.4(3) . . . . ?
C39 C40 C41 C42 -2.0(4) . . . . ?
C44 C40 C41 C42 -177.5(3) . . . . ?
C40 C41 C42 C43 0.4(4) . . . . ?
C40 C41 C42 C55 175.1(3) . . . . ?
C39 C38 C43 O3 -177.5(2) . . . . ?
C37 C38 C43 O3 -2.8(4) . . . . ?
C39 C38 C43 C42 -3.4(4) . . . . ?
C37 C38 C43 C42 171.3(3) . . . . ?
C41 C42 C43 O3 176.7(2) . . . . ?
C55 C42 C43 O3 1.9(4) . . . . ?
C41 C42 C43 C38 2.5(4) . . . . ?
C55 C42 C43 C38 -172.3(3) . . . . ?
C41 C40 C44 C47 70.2(4) . . . . ?
C39 C40 C44 C47 -105.0(3) . . . . ?
C41 C40 C44 C45 -170.3(3) . . . . ?
C39 C40 C44 C45 14.5(4) . . . . ?
C41 C40 C44 C46 -50.4(4) . . . . ?
C39 C40 C44 C46 134.4(3) . . . . ?
O3 C48 C49 C50 84.5(4) . . . . ?
O3 C48 C49 C54 -93.6(3) . . . . ?
C54 C49 C50 C51 1.0(5) . . . . ?
C48 C49 C50 C51 -177.1(3) . . . . ?
C49 C50 C51 C52 -0.7(5) . . . . ?
C50 C51 C52 C53 0.1(5) . . . . ?
C51 C52 C53 C54 0.2(5) . . . . ?
C52 C53 C54 C49 0.1(5) . . . . ?
C50 C49 C54 C53 -0.7(5) . . . . ?
C48 C49 C54 C53 177.4(3) . . . . ?
C41 C42 C55 C56 -102.8(3) . . . . ?
C43 C42 C55 C56 71.9(3) . . . . ?
C42 C55 C56 C57 61.2(3) . . . . ?
C42 C55 C56 C61 -114.2(3) . . . . ?
C61 C56 C57 C58 2.1(4) . . . . ?
C55 C56 C57 C58 -173.5(3) . . . . ?
C56 C57 C58 C59 0.9(4) . . . . ?
C56 C57 C58 C62 -178.2(3) . . . . ?
C57 C58 C59 C60 -1.5(4) . . . . ?
C62 C58 C59 C60 177.6(3) . . . . ?
C58 C59 C60 C61 -1.0(4) . . . . ?
C58 C59 C60 C1 176.4(3) . . . . ?
C2 C1 C60 C61 116.5(3) . . . . ?
C2 C1 C60 C59 -60.7(4) . . . . ?
C59 C60 C61 C56 4.1(4) . . . . ?
C1 C60 C61 C56 -173.1(3) . . . . ?
C59 C60 C61 O4 -178.1(2) . . . . ?
C1 C60 C61 O4 4.7(4) . . . . ?
C57 C56 C61 C60 -4.7(4) . . . . ?
C55 C56 C61 C60 170.7(3) . . . . ?
C57 C56 C61 O4 177.5(2) . . . . ?
C55 C56 C61 O4 -7.1(4) . . . . ?
C59 C58 C62 C63 155.4(4) . . . . ?
C57 C58 C62 C63 -25.6(5) . . . . ?
C59 C58 C62 C65 32.9(5) . . . . ?
C57 C58 C62 C65 -148.1(4) . . . . ?
C59 C58 C62 C64 -83.1(5) . . . . ?
C57 C58 C62 C64 95.9(5) . . . . ?
O4 C66 C67 C72 -84.6(4) . . . . ?
O4 C66 C67 C68 91.0(3) . . . . ?
C72 C67 C68 C69 2.8(5) . . . . ?
C66 C67 C68 C69 -172.9(3) . . . . ?
C67 C68 C69 C70 -2.4(6) . . . . ?
C68 C69 C70 C71 -0.6(7) . . . . ?
C69 C70 C71 C72 3.0(7) . . . . ?
C68 C67 C72 C71 -0.3(5) . . . . ?
C66 C67 C72 C71 175.2(3) . . . . ?
C70 C71 C72 C67 -2.6(6) . . . . ?
C6 C7 O1 C12 118.6(3) . . . . ?
C2 C7 O1 C12 -67.1(3) . . . . ?
C13 C12 O1 C7 -107.8(3) . . . . ?
C24 C25 O2 C30 99.9(3) . . . . ?
C20 C25 O2 C30 -83.1(3) . . . . ?
C31 C30 O2 C25 -80.5(3) . . . . ?
C38 C43 O3 C48 -76.0(3) . . . . ?
C42 C43 O3 C48 109.8(3) . . . . ?
C49 C48 O3 C43 -70.2(3) . . . . ?
C60 C61 O4 C66 100.8(3) . . . . ?
C56 C61 O4 C66 -81.4(3) . . . . ?
C67 C66 O4 C61 -82.6(3) . . . . ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 ChemSpider 9269435
