#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205523.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_7205523
loop_
_publ_author_name
'Gruber, Tobias'
'Fischer, Conrad'
'Seichter, Wilhelm'
'Bombicz, Petra'
'Weber, Edwin'
_publ_section_title
;
 Upper rim site lipophilic calix[4]arenes as receptors for natural
 terpenes and functionally related solvent molecules: combined crystal
 structure and QMB sensor study
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1422
_journal_paper_doi               10.1039/c0ce00696c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C64 H80 O8, C4 H10 O'
_chemical_formula_sum            'C68 H90 O9'
_chemical_formula_weight         1051.40
_chemical_name_systematic
;
?
;
_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                 91.356(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6436(4)
_cell_length_b                   23.5263(5)
_cell_length_c                   15.9163(3)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.35
_cell_measurement_theta_min      2.56
_cell_volume                     5856.1(2)
_computing_cell_refinement       'SAINT-NT (Bruker, 2004)'
_computing_data_collection       'Kappa APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi ans 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55044
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.9254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         11587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0527
_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)+(0.0852P)²+4.7898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                8651
_reflns_number_total             11587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00696C.TXT
_cod_data_source_block           togr_57d_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      'P 21/n'
_cod_database_code               7205523
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.90608(9) 0.05141(6) 0.60714(9) 0.0200(3) Uani 1 1 d . . .
H1 H 0.9577 0.0468 0.5954 0.030 Uiso 1 1 calc R . .
O2 O 1.05881(9) 0.04998(6) 0.52797(9) 0.0191(3) Uani 1 1 d . . .
H2 H 1.0344 0.0524 0.4805 0.029 Uiso 1 1 calc R . .
O3 O 0.96997(9) 0.06381(6) 0.38290(9) 0.0194(3) Uani 1 1 d . . .
H3 H 0.9186 0.0609 0.3966 0.029 Uiso 1 1 calc R . .
O4 O 0.81783(9) 0.05974(6) 0.46048(9) 0.0207(3) Uani 1 1 d . . .
H4 H 0.8383 0.0542 0.5091 0.031 Uiso 1 1 calc R . .
O5 O 0.79858(9) 0.26190(7) 0.83021(10) 0.0251(3) Uani 1 1 d . . .
O6 O 1.25310(11) 0.26398(8) 0.67762(11) 0.0376(4) Uani 1 1 d . . .
O7 O 1.10143(10) 0.28796(7) 0.20632(10) 0.0289(4) Uani 1 1 d . . .
O8 O 0.64815(10) 0.29743(7) 0.37356(10) 0.0282(4) Uani 1 1 d . . .
C1 C 0.89857(13) 0.09717(8) 0.66083(12) 0.0160(4) Uani 1 1 d . . .
C2 C 0.81782(13) 0.12248(8) 0.66745(12) 0.0162(4) Uani 1 1 d . . .
C3 C 0.80983(13) 0.16791(9) 0.72218(12) 0.0167(4) Uani 1 1 d . . .
H3A H 0.7557 0.1858 0.7273 0.020 Uiso 1 1 calc R . .
C4 C 0.87970(13) 0.18807(9) 0.77016(13) 0.0174(4) Uani 1 1 d . . .
C5 C 0.95918(13) 0.16143(9) 0.76232(12) 0.0171(4) Uani 1 1 d . . .
H5 H 1.0067 0.1745 0.7952 0.020 Uiso 1 1 calc R . .
C6 C 0.96993(12) 0.11621(9) 0.70740(12) 0.0164(4) Uani 1 1 d . . .
C7 C 1.05820(13) 0.09035(9) 0.69733(13) 0.0181(4) Uani 1 1 d . . .
H7A H 1.0912 0.0939 0.7509 0.022 Uiso 1 1 calc R . .
H7B H 1.0523 0.0494 0.6841 0.022 Uiso 1 1 calc R . .
C8 C 1.10388(12) 0.09959(8) 0.54468(13) 0.0155(4) Uani 1 1 d . . .
C9 C 1.10638(12) 0.11968(9) 0.62773(13) 0.0166(4) Uani 1 1 d . . .
C10 C 1.15080(12) 0.16942(9) 0.64501(13) 0.0183(4) Uani 1 1 d . . .
H10 H 1.1549 0.1829 0.7012 0.022 Uiso 1 1 calc R . .
C11 C 1.18983(12) 0.20026(9) 0.58103(13) 0.0192(4) Uani 1 1 d . . .
C12 C 1.18580(12) 0.17921(9) 0.49904(13) 0.0177(4) Uani 1 1 d . . .
H12 H 1.2120 0.2000 0.4554 0.021 Uiso 1 1 calc R . .
C13 C 1.14422(12) 0.12835(9) 0.47988(12) 0.0162(4) Uani 1 1 d . . .
C14 C 1.13912(12) 0.10789(9) 0.38892(12) 0.0171(4) Uani 1 1 d . . .
H14A H 1.1935 0.1164 0.3610 0.021 Uiso 1 1 calc R . .
H14B H 1.1303 0.0662 0.3876 0.021 Uiso 1 1 calc R . .
C15 C 0.98232(13) 0.11544(8) 0.34361(12) 0.0156(4) Uani 1 1 d . . .
C16 C 1.06576(12) 0.13722(9) 0.34208(12) 0.0159(4) Uani 1 1 d . . .
C17 C 1.07905(13) 0.18843(9) 0.30130(12) 0.0170(4) Uani 1 1 d . . .
H17 H 1.1353 0.2034 0.2989 0.020 Uiso 1 1 calc R . .
C18 C 1.01116(13) 0.21847(9) 0.26356(12) 0.0169(4) Uani 1 1 d . . .
C19 C 0.92876(12) 0.19543(9) 0.26640(12) 0.0168(4) Uani 1 1 d . . .
H19 H 0.8823 0.2156 0.2411 0.020 Uiso 1 1 calc R . .
C20 C 0.91345(12) 0.14375(9) 0.30531(12) 0.0159(4) Uani 1 1 d . . .
C21 C 0.82268(12) 0.12019(9) 0.30627(12) 0.0166(4) Uani 1 1 d . . .
H21A H 0.7917 0.1317 0.2541 0.020 Uiso 1 1 calc R . .
H21B H 0.8250 0.0781 0.3075 0.020 Uiso 1 1 calc R . .
C22 C 0.77565(12) 0.11137(8) 0.45803(13) 0.0162(4) Uani 1 1 d . . .
C23 C 0.77421(12) 0.14135(9) 0.38179(13) 0.0165(4) Uani 1 1 d . . .
C24 C 0.73226(12) 0.19305(9) 0.37813(13) 0.0166(4) Uani 1 1 d . . .
H24 H 0.7300 0.2135 0.3267 0.020 Uiso 1 1 calc R . .
C25 C 0.69305(12) 0.21577(9) 0.44874(13) 0.0176(4) Uani 1 1 d . . .
C26 C 0.69514(12) 0.18486(9) 0.52350(13) 0.0171(4) Uani 1 1 d . . .
H26 H 0.6679 0.1999 0.5714 0.021 Uiso 1 1 calc R . .
C27 C 0.73618(12) 0.13252(9) 0.52968(13) 0.0164(4) Uani 1 1 d . . .
C28 C 0.74156(12) 0.10234(9) 0.61446(13) 0.0172(4) Uani 1 1 d . . .
H28A H 0.6884 0.1095 0.6453 0.021 Uiso 1 1 calc R . .
H28B H 0.7463 0.0609 0.6052 0.021 Uiso 1 1 calc R . .
C29 C 0.86708(13) 0.23676(9) 0.82866(13) 0.0192(4) Uani 1 1 d . . .
C30 C 0.94100(14) 0.25288(9) 0.88712(14) 0.0221(5) Uani 1 1 d . . .
H30A H 0.9909 0.2620 0.8525 0.026 Uiso 1 1 calc R . .
H30B H 0.9564 0.2192 0.9216 0.026 Uiso 1 1 calc R . .
C31 C 0.92578(14) 0.30280(9) 0.94620(14) 0.0233(5) Uani 1 1 d . . .
H31A H 0.8728 0.2953 0.9772 0.028 Uiso 1 1 calc R . .
H31B H 0.9736 0.3043 0.9880 0.028 Uiso 1 1 calc R . .
C32 C 0.91769(14) 0.36088(9) 0.90421(14) 0.0233(5) Uani 1 1 d . . .
H32 H 0.8706 0.3586 0.8607 0.028 Uiso 1 1 calc R . .
C33 C 0.99902(16) 0.37966(10) 0.86060(15) 0.0295(5) Uani 1 1 d . . .
H33A H 1.0467 0.3820 0.9025 0.035 Uiso 1 1 calc R . .
H33B H 1.0143 0.3510 0.8179 0.035 Uiso 1 1 calc R . .
C34 C 0.98685(19) 0.43736(11) 0.81823(17) 0.0390(6) Uani 1 1 d . . .
H34A H 1.0410 0.4490 0.7923 0.047 Uiso 1 1 calc R . .
H34B H 0.9426 0.4341 0.7730 0.047 Uiso 1 1 calc R . .
C35 C 0.95995(18) 0.48264(11) 0.88106(17) 0.0384(6) Uani 1 1 d . . .
H35A H 1.0074 0.4896 0.9220 0.046 Uiso 1 1 calc R . .
H35B H 0.9480 0.5187 0.8509 0.046 Uiso 1 1 calc R . .
C36 C 0.88086(17) 0.46448(11) 0.92777(18) 0.0364(6) Uani 1 1 d . . .
H36A H 0.8313 0.4630 0.8880 0.044 Uiso 1 1 calc R . .
H36B H 0.8683 0.4930 0.9716 0.044 Uiso 1 1 calc R . .
C37 C 0.89324(15) 0.40622(10) 0.96875(15) 0.0284(5) Uani 1 1 d . . .
H37A H 0.8396 0.3948 0.9959 0.034 Uiso 1 1 calc R . .
H37B H 0.9387 0.4088 1.0129 0.034 Uiso 1 1 calc R . .
C38 C 1.23273(13) 0.25478(10) 0.60415(15) 0.0252(5) Uani 1 1 d . . .
C39 C 1.24602(15) 0.29983(10) 0.53938(16) 0.0292(5) Uani 1 1 d . . .
H39A H 1.2606 0.2820 0.4852 0.035 Uiso 1 1 calc R . .
H39B H 1.2940 0.3248 0.5573 0.035 Uiso 1 1 calc R . .
C40 C 1.16450(17) 0.33487(13) 0.52851(17) 0.0406(6) Uani 1 1 d . . .
H40A H 1.1212 0.3114 0.4983 0.049 Uiso 1 1 calc R . .
H40B H 1.1423 0.3431 0.5849 0.049 Uiso 1 1 calc R . .
C41 C 1.17325(16) 0.38980(11) 0.48240(19) 0.0378(6) Uani 1 1 d . . .
H41 H 1.2102 0.4142 0.5197 0.045 Uiso 1 1 calc R . .
C42 C 1.08887(18) 0.42182(14) 0.4731(2) 0.0480(7) Uani 1 1 d . . .
H42A H 1.0468 0.3969 0.4439 0.058 Uiso 1 1 calc R . .
H42B H 1.0672 0.4297 0.5299 0.058 Uiso 1 1 calc R . .
C43 C 1.0937(2) 0.47677(14) 0.4261(3) 0.0622(10) Uani 1 1 d . . .
H43A H 1.0349 0.4901 0.4132 0.075 Uiso 1 1 calc R . .
H43B H 1.1217 0.5055 0.4630 0.075 Uiso 1 1 calc R . .
C44 C 1.1403(3) 0.47333(17) 0.3479(2) 0.0651(10) Uani 1 1 d . . .
H44A H 1.1494 0.5123 0.3265 0.078 Uiso 1 1 calc R . .
H44B H 1.1044 0.4529 0.3056 0.078 Uiso 1 1 calc R . .
C45 C 1.2256(2) 0.44393(12) 0.3558(2) 0.0488(7) Uani 1 1 d . . .
H45A H 1.2663 0.4687 0.3871 0.059 Uiso 1 1 calc R . .
H45B H 1.2483 0.4375 0.2990 0.059 Uiso 1 1 calc R . .
C46 C 1.2185(2) 0.38667(14) 0.4015(2) 0.0538(8) Uani 1 1 d . . .
H46A H 1.1880 0.3594 0.3641 0.065 Uiso 1 1 calc R . .
H46B H 1.2768 0.3716 0.4125 0.065 Uiso 1 1 calc R . .
C47 C 1.02831(13) 0.27399(9) 0.22240(13) 0.0202(4) Uani 1 1 d . . .
C48 C 0.95498(14) 0.31469(9) 0.20628(14) 0.0216(4) Uani 1 1 d . . .
H48A H 0.9059 0.2942 0.1803 0.026 Uiso 1 1 calc R . .
H48B H 0.9727 0.3450 0.1672 0.026 Uiso 1 1 calc R . .
C49 C 0.92882(14) 0.34108(10) 0.29038(14) 0.0237(5) Uani 1 1 d . . .
H49A H 0.9139 0.3099 0.3292 0.028 Uiso 1 1 calc R . .
H49B H 0.9790 0.3611 0.3153 0.028 Uiso 1 1 calc R . .
C50 C 0.85416(14) 0.38265(9) 0.28553(14) 0.0232(5) Uani 1 1 d . . .
H50 H 0.8025 0.3616 0.2642 0.028 Uiso 1 1 calc R . .
C51 C 0.87073(15) 0.43208(10) 0.22536(15) 0.0278(5) Uani 1 1 d . . .
H51A H 0.9259 0.4502 0.2412 0.033 Uiso 1 1 calc R . .
H51B H 0.8754 0.4171 0.1676 0.033 Uiso 1 1 calc R . .
C52 C 0.79991(16) 0.47694(11) 0.22657(16) 0.0318(6) Uani 1 1 d . . .
H52A H 0.8153 0.5091 0.1897 0.038 Uiso 1 1 calc R . .
H52B H 0.7459 0.4602 0.2044 0.038 Uiso 1 1 calc R . .
C53 C 0.78686(16) 0.49878(11) 0.31552(16) 0.0321(5) Uani 1 1 d . . .
H53A H 0.8396 0.5179 0.3363 0.039 Uiso 1 1 calc R . .
H53B H 0.7398 0.5269 0.3151 0.039 Uiso 1 1 calc R . .
C54 C 0.76534(15) 0.44966(11) 0.37387(16) 0.0306(5) Uani 1 1 d . . .
H54A H 0.7105 0.4322 0.3552 0.037 Uiso 1 1 calc R . .
H54B H 0.7584 0.4643 0.4317 0.037 Uiso 1 1 calc R . .
C55 C 0.83573(15) 0.40480(10) 0.37404(14) 0.0271(5) Uani 1 1 d . . .
H55A H 0.8186 0.3725 0.4098 0.032 Uiso 1 1 calc R . .
H55B H 0.8887 0.4213 0.3989 0.032 Uiso 1 1 calc R . .
C56 C 0.65343(13) 0.27345(9) 0.44156(14) 0.0209(4) Uani 1 1 d . . .
C57 C 0.61985(14) 0.30136(9) 0.51990(14) 0.0228(5) Uani 1 1 d . . .
H57A H 0.6537 0.2878 0.5693 0.027 Uiso 1 1 calc R . .
H57B H 0.5598 0.2894 0.5274 0.027 Uiso 1 1 calc R . .
C58 C 0.62365(15) 0.36626(10) 0.51694(16) 0.0281(5) Uani 1 1 d . . .
H58A H 0.6832 0.3787 0.5284 0.034 Uiso 1 1 calc R . .
H58B H 0.6069 0.3793 0.4597 0.034 Uiso 1 1 calc R . .
C59 C 0.56502(14) 0.39403(9) 0.58065(14) 0.0212(4) Uani 1 1 d . . .
H59 H 0.5640 0.3693 0.6317 0.025 Uiso 1 1 calc R . .
C60 C 0.59831(15) 0.45238(10) 0.60724(15) 0.0265(5) Uani 1 1 d . . .
H60A H 0.6557 0.4481 0.6341 0.032 Uiso 1 1 calc R . .
H60B H 0.6042 0.4765 0.5567 0.032 Uiso 1 1 calc R . .
C61 C 0.53927(15) 0.48179(10) 0.66836(15) 0.0280(5) Uani 1 1 d . . .
H61A H 0.5396 0.4605 0.7220 0.034 Uiso 1 1 calc R . .
H61B H 0.5609 0.5206 0.6802 0.034 Uiso 1 1 calc R . .
C62 C 0.44813(15) 0.48552(10) 0.63349(15) 0.0297(5) Uani 1 1 d . . .
H62A H 0.4464 0.5120 0.5852 0.036 Uiso 1 1 calc R . .
H62B H 0.4108 0.5011 0.6773 0.036 Uiso 1 1 calc R . .
C63 C 0.41363(15) 0.42784(10) 0.60515(15) 0.0267(5) Uani 1 1 d . . .
H63A H 0.4060 0.4033 0.6550 0.032 Uiso 1 1 calc R . .
H63B H 0.3569 0.4330 0.5773 0.032 Uiso 1 1 calc R . .
C64 C 0.47337(14) 0.39848(10) 0.54465(14) 0.0255(5) Uani 1 1 d . . .
H64A H 0.4739 0.4200 0.4912 0.031 Uiso 1 1 calc R . .
H64B H 0.4514 0.3598 0.5321 0.031 Uiso 1 1 calc R . .
O1G O 0.77165(13) 0.35203(10) 0.69309(13) 0.0506(5) Uani 1 1 d . . .
H1G H 0.7574 0.3218 0.7171 0.076 Uiso 1 1 calc R . .
C1G C 0.85195(17) 0.34437(13) 0.65504(17) 0.0399(6) Uani 1 1 d . . .
H1G1 H 0.8671 0.3797 0.6251 0.048 Uiso 1 1 calc R . .
H1G2 H 0.8961 0.3379 0.6997 0.048 Uiso 1 1 calc R . .
C2G C 0.85372(15) 0.29539(10) 0.59381(15) 0.0278(5) Uani 1 1 d . . .
H2G1 H 0.8320 0.2609 0.6219 0.033 Uiso 1 1 calc R . .
H2G2 H 0.8146 0.3040 0.5457 0.033 Uiso 1 1 calc R . .
C3G C 0.94184(15) 0.28302(12) 0.56089(17) 0.0368(6) Uani 1 1 d . . .
H3G1 H 0.9821 0.2778 0.6092 0.044 Uiso 1 1 calc R . .
H3G2 H 0.9614 0.3163 0.5285 0.044 Uiso 1 1 calc R . .
C4G C 0.94492(16) 0.23102(11) 0.50560(17) 0.0347(6) Uani 1 1 d . . .
H4G1 H 0.9036 0.2352 0.4587 0.052 Uiso 1 1 calc R . .
H4G2 H 1.0025 0.2268 0.4836 0.052 Uiso 1 1 calc R . .
H4G3 H 0.9306 0.1973 0.5386 0.052 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
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C8 O2 H2 109.5 . . ?
C15 O3 H3 109.5 . . ?
C22 O4 H4 109.5 . . ?
O1 C1 C6 119.93(17) . . ?
O1 C1 C2 117.86(18) . . ?
C6 C1 C2 122.21(18) . . ?
C3 C2 C1 117.98(18) . . ?
C3 C2 C28 120.51(18) . . ?
C1 C2 C28 121.48(18) . . ?
C2 C3 C4 121.51(18) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C5 118.86(19) . . ?
C3 C4 C29 119.14(18) . . ?
C5 C4 C29 122.00(18) . . ?
C6 C5 C4 121.30(19) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 118.13(18) . . ?
C5 C6 C7 119.75(18) . . ?
C1 C6 C7 122.09(18) . . ?
C9 C7 C6 111.23(16) . . ?
C9 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C9 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O2 C8 C13 120.19(18) . . ?
O2 C8 C9 117.84(17) . . ?
C13 C8 C9 121.96(19) . . ?
C10 C9 C8 118.31(19) . . ?
C10 C9 C7 119.60(18) . . ?
C8 C9 C7 122.01(18) . . ?
C9 C10 C11 121.20(19) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 118.99(19) . . ?
C12 C11 C38 123.1(2) . . ?
C10 C11 C38 117.88(19) . . ?
C13 C12 C11 121.34(19) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C8 118.14(19) . . ?
C12 C13 C14 119.51(18) . . ?
C8 C13 C14 122.24(18) . . ?
C16 C14 C13 110.13(16) . . ?
C16 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C16 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
O3 C15 C20 120.18(17) . . ?
O3 C15 C16 117.97(18) . . ?
C20 C15 C16 121.84(18) . . ?
C17 C16 C15 118.38(18) . . ?
C17 C16 C14 120.29(18) . . ?
C15 C16 C14 121.19(18) . . ?
C16 C17 C18 121.27(18) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 118.74(19) . . ?
C17 C18 C47 119.28(18) . . ?
C19 C18 C47 121.98(18) . . ?
C20 C19 C18 121.48(19) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 118.27(18) . . ?
C19 C20 C21 119.57(18) . . ?
C15 C20 C21 122.15(18) . . ?
C23 C21 C20 111.78(16) . . ?
C23 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C23 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
O4 C22 C27 120.56(18) . . ?
O4 C22 C23 117.64(17) . . ?
C27 C22 C23 121.80(18) . . ?
C24 C23 C22 118.46(18) . . ?
C24 C23 C21 119.99(18) . . ?
C22 C23 C21 121.40(18) . . ?
C23 C24 C25 121.26(19) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 118.97(19) . . ?
C26 C25 C56 122.68(19) . . ?
C24 C25 C56 118.30(19) . . ?
C27 C26 C25 121.56(19) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C22 117.93(19) . . ?
C26 C27 C28 119.36(18) . . ?
C22 C27 C28 122.59(18) . . ?
C2 C28 C27 111.83(16) . . ?
C2 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C2 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
O5 C29 C4 120.80(19) . . ?
O5 C29 C30 121.47(19) . . ?
C4 C29 C30 117.71(18) . . ?
C29 C30 C31 116.29(18) . . ?
C29 C30 H30A 108.2 . . ?
C31 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 . . ?
C31 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 C30 115.58(18) . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 C33 113.37(18) . . ?
C31 C32 C37 110.41(18) . . ?
C33 C32 C37 109.02(18) . . ?
C31 C32 H32 108.0 . . ?
C33 C32 H32 108.0 . . ?
C37 C32 H32 108.0 . . ?
C34 C33 C32 111.2(2) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 111.4(2) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 111.4(2) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 111.4(2) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C32 111.6(2) . . ?
C36 C37 H37A 109.3 . . ?
C32 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C32 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
O6 C38 C11 119.6(2) . . ?
O6 C38 C39 119.7(2) . . ?
C11 C38 C39 120.6(2) . . ?
C38 C39 C40 109.4(2) . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C41 C40 C39 115.9(2) . . ?
C41 C40 H40A 108.3 . . ?
C39 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C46 C41 C40 115.7(2) . . ?
C46 C41 C42 111.7(3) . . ?
C40 C41 C42 112.7(2) . . ?
C46 C41 H41 105.2 . . ?
C40 C41 H41 105.2 . . ?
C42 C41 H41 105.2 . . ?
C43 C42 C41 114.9(3) . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 114.2(3) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 114.4(3) . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 C46 111.7(3) . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C41 C46 C45 114.1(3) . . ?
C41 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C41 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
O7 C47 C18 120.47(19) . . ?
O7 C47 C48 120.27(19) . . ?
C18 C47 C48 119.12(18) . . ?
C47 C48 C49 108.92(17) . . ?
C47 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C50 C49 C48 115.72(18) . . ?
C50 C49 H49A 108.4 . . ?
C48 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C48 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 C51 112.20(18) . . ?
C49 C50 C55 109.36(18) . . ?
C51 C50 C55 110.73(19) . . ?
C49 C50 H50 108.1 . . ?
C51 C50 H50 108.1 . . ?
C55 C50 H50 108.1 . . ?
C52 C51 C50 112.47(19) . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 110.9(2) . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 110.3(2) . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C55 110.83(19) . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 C50 112.61(19) . . ?
C54 C55 H55A 109.1 . . ?
C50 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
C50 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
O8 C56 C25 120.40(19) . . ?
O8 C56 C57 120.79(19) . . ?
C25 C56 C57 118.80(19) . . ?
C56 C57 C58 113.14(19) . . ?
C56 C57 H57A 109.0 . . ?
C58 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
C58 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C59 C58 C57 112.43(19) . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C60 C59 C58 111.24(18) . . ?
C60 C59 C64 110.62(18) . . ?
C58 C59 C64 110.56(19) . . ?
C60 C59 H59 108.1 . . ?
C58 C59 H59 108.1 . . ?
C64 C59 H59 108.1 . . ?
C61 C60 C59 112.20(19) . . ?
C61 C60 H60A 109.2 . . ?
C59 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
C59 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C62 C61 C60 111.76(19) . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C60 C61 H61B 109.3 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 C63 112.27(19) . . ?
C61 C62 H62A 109.1 . . ?
C63 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
C63 C62 H62B 109.1 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 111.86(19) . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 C59 112.12(19) . . ?
C63 C64 H64A 109.2 . . ?
C59 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C59 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C1G O1G H1G 109.5 . . ?
O1G C1G C2G 113.7(2) . . ?
O1G C1G H1G1 108.8 . . ?
C2G C1G H1G1 108.8 . . ?
O1G C1G H1G2 108.8 . . ?
C2G C1G H1G2 108.8 . . ?
H1G1 C1G H1G2 107.7 . . ?
C1G C2G C3G 113.6(2) . . ?
C1G C2G H2G1 108.8 . . ?
C3G C2G H2G1 108.8 . . ?
C1G C2G H2G2 108.8 . . ?
C3G C2G H2G2 108.8 . . ?
H2G1 C2G H2G2 107.7 . . ?
C4G C3G C2G 113.6(2) . . ?
C4G C3G H3G1 108.9 . . ?
C2G C3G H3G1 108.9 . . ?
C4G C3G H3G2 108.9 . . ?
C2G C3G H3G2 108.9 . . ?
H3G1 C3G H3G2 107.7 . . ?
C3G C4G H4G1 109.5 . . ?
C3G C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
C3G C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 109.5 . . ?
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
O1 C1 1.381(2) . ?
O1 H1 0.8400 . ?
O2 C8 1.386(2) . ?
O2 H2 0.8400 . ?
O3 C15 1.382(2) . ?
O3 H3 0.8400 . ?
O4 C22 1.382(2) . ?
O4 H4 0.8400 . ?
O5 C29 1.225(3) . ?
O6 C38 1.224(3) . ?
O7 C47 1.223(3) . ?
O8 C56 1.221(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.386(3) . ?
C2 C28 1.520(3) . ?
C3 C4 1.401(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.401(3) . ?
C4 C29 1.492(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.521(3) . ?
C7 C9 1.520(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.397(3) . ?
C8 C9 1.404(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.402(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 C38 1.490(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.526(3) . ?
C14 C16 1.519(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.395(3) . ?
C15 C16 1.403(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.399(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(3) . ?
C18 C47 1.489(3) . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.525(3) . ?
C21 C23 1.520(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.401(3) . ?
C22 C23 1.403(3) . ?
C23 C24 1.382(3) . ?
C24 C25 1.399(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C56 1.495(3) . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.525(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.515(3) . ?
C30 C31 1.527(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.529(3) . ?
C32 C37 1.536(3) . ?
C32 H32 1.0000 . ?
C33 C34 1.526(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.527(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.520(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.528(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.497(3) . ?
C39 C40 1.525(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.494(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.485(4) . ?
C41 C42 1.524(4) . ?
C41 H41 1.0000 . ?
C42 C43 1.496(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.460(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.505(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.536(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.511(3) . ?
C48 C49 1.540(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.524(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.532(3) . ?
C50 C55 1.536(3) . ?
C50 H50 1.0000 . ?
C51 C52 1.531(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.524(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.525(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.525(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.514(3) . ?
C57 C58 1.529(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.530(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.525(3) . ?
C59 C64 1.535(3) . ?
C59 H59 1.0000 . ?
C60 C61 1.523(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.520(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.525(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.523(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O1G C1G 1.419(3) . ?
O1G H1G 0.8400 . ?
C1G C2G 1.510(4) . ?
C1G H1G1 0.9900 . ?
C1G H1G2 0.9900 . ?
C2G C3G 1.515(3) . ?
C2G H2G1 0.9900 . ?
C2G H2G2 0.9900 . ?
C3G C4G 1.508(4) . ?
C3G H3G1 0.9900 . ?
C3G H3G2 0.9900 . ?
C4G H4G1 0.9800 . ?
C4G H4G2 0.9800 . ?
C4G H4G3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5 O8 0.95 2.60 3.544(3) 173.0 4_666
C26 H26 O7 0.95 2.43 3.351(3) 164.6 4_566
C3 H3A O7 0.95 2.51 3.425(3) 162.7 4_566
C19 H19 O6 0.95 2.29 3.206(3) 161.9 4_565
C24 H24 O6 0.95 2.47 3.371(3) 159.2 4_565
C12 H12 O5 0.95 2.60 3.532(3) 168.7 4_665
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
O1 C1 C2 C3 179.11(17) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
O1 C1 C2 C28 -2.9(3) . . . . ?
C6 C1 C2 C28 178.18(18) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C28 C2 C3 C4 -178.46(18) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C2 C3 C4 C29 -179.40(18) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C29 C4 C5 C6 -179.85(18) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 C7 176.87(18) . . . . ?
O1 C1 C6 C5 -178.36(17) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
O1 C1 C6 C7 3.7(3) . . . . ?
C2 C1 C6 C7 -177.32(18) . . . . ?
C5 C6 C7 C9 -90.0(2) . . . . ?
C1 C6 C7 C9 87.8(2) . . . . ?
O2 C8 C9 C10 -179.60(17) . . . . ?
C13 C8 C9 C10 -0.3(3) . . . . ?
O2 C8 C9 C7 -2.9(3) . . . . ?
C13 C8 C9 C7 176.34(17) . . . . ?
C6 C7 C9 C10 84.0(2) . . . . ?
C6 C7 C9 C8 -92.7(2) . . . . ?
C8 C9 C10 C11 2.3(3) . . . . ?
C7 C9 C10 C11 -174.48(18) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C9 C10 C11 C38 177.07(18) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C38 C11 C12 C13 -179.26(19) . . . . ?
C11 C12 C13 C8 2.1(3) . . . . ?
C11 C12 C13 C14 178.17(17) . . . . ?
O2 C8 C13 C12 177.44(17) . . . . ?
C9 C8 C13 C12 -1.8(3) . . . . ?
O2 C8 C13 C14 1.5(3) . . . . ?
C9 C8 C13 C14 -177.79(17) . . . . ?
C12 C13 C14 C16 -82.3(2) . . . . ?
C8 C13 C14 C16 93.6(2) . . . . ?
O3 C15 C16 C17 178.70(17) . . . . ?
C20 C15 C16 C17 0.2(3) . . . . ?
O3 C15 C16 C14 -5.5(3) . . . . ?
C20 C15 C16 C14 175.95(18) . . . . ?
C13 C14 C16 C17 89.4(2) . . . . ?
C13 C14 C16 C15 -86.3(2) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C14 C16 C17 C18 -174.79(18) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C16 C17 C18 C47 178.46(18) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C47 C18 C19 C20 -179.69(18) . . . . ?
C18 C19 C20 C15 1.4(3) . . . . ?
C18 C19 C20 C21 -179.59(17) . . . . ?
O3 C15 C20 C19 -179.85(17) . . . . ?
C16 C15 C20 C19 -1.4(3) . . . . ?
O3 C15 C20 C21 1.2(3) . . . . ?
C16 C15 C20 C21 179.66(18) . . . . ?
C19 C20 C21 C23 -88.4(2) . . . . ?
C15 C20 C21 C23 90.6(2) . . . . ?
O4 C22 C23 C24 179.95(17) . . . . ?
C27 C22 C23 C24 -0.2(3) . . . . ?
O4 C22 C23 C21 -4.4(3) . . . . ?
C27 C22 C23 C21 175.46(18) . . . . ?
C20 C21 C23 C24 85.4(2) . . . . ?
C20 C21 C23 C22 -90.2(2) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C21 C23 C24 C25 -174.74(17) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
C23 C24 C25 C56 176.37(18) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C56 C25 C26 C27 -176.70(18) . . . . ?
C25 C26 C27 C22 -0.1(3) . . . . ?
C25 C26 C27 C28 176.02(17) . . . . ?
O4 C22 C27 C26 179.63(17) . . . . ?
C23 C22 C27 C26 -0.2(3) . . . . ?
O4 C22 C27 C28 3.6(3) . . . . ?
C23 C22 C27 C28 -176.24(17) . . . . ?
C3 C2 C28 C27 90.3(2) . . . . ?
C1 C2 C28 C27 -87.7(2) . . . . ?
C26 C27 C28 C2 -85.4(2) . . . . ?
C22 C27 C28 C2 90.5(2) . . . . ?
C3 C4 C29 O5 -5.8(3) . . . . ?
C5 C4 C29 O5 174.91(19) . . . . ?
C3 C4 C29 C30 172.77(18) . . . . ?
C5 C4 C29 C30 -6.5(3) . . . . ?
O5 C29 C30 C31 -1.3(3) . . . . ?
C4 C29 C30 C31 -179.89(18) . . . . ?
C29 C30 C31 C32 -69.0(3) . . . . ?
C30 C31 C32 C33 -63.3(2) . . . . ?
C30 C31 C32 C37 174.05(18) . . . . ?
C31 C32 C33 C34 178.86(19) . . . . ?
C37 C32 C33 C34 -57.7(3) . . . . ?
C32 C33 C34 C35 57.0(3) . . . . ?
C33 C34 C35 C36 -54.4(3) . . . . ?
C34 C35 C36 C37 53.7(3) . . . . ?
C35 C36 C37 C32 -55.9(3) . . . . ?
C31 C32 C37 C36 -177.54(19) . . . . ?
C33 C32 C37 C36 57.3(2) . . . . ?
C12 C11 C38 O6 -161.6(2) . . . . ?
C10 C11 C38 O6 19.3(3) . . . . ?
C12 C11 C38 C39 22.3(3) . . . . ?
C10 C11 C38 C39 -156.70(19) . . . . ?
O6 C38 C39 C40 -93.3(3) . . . . ?
C11 C38 C39 C40 82.8(3) . . . . ?
C38 C39 C40 C41 165.6(2) . . . . ?
C39 C40 C41 C46 48.9(4) . . . . ?
C39 C40 C41 C42 179.2(2) . . . . ?
C46 C41 C42 C43 -46.8(4) . . . . ?
C40 C41 C42 C43 -179.1(3) . . . . ?
C41 C42 C43 C44 46.8(4) . . . . ?
C42 C43 C44 C45 -48.2(5) . . . . ?
C43 C44 C45 C46 49.4(4) . . . . ?
C40 C41 C46 C45 179.6(3) . . . . ?
C42 C41 C46 C45 48.8(4) . . . . ?
C44 C45 C46 C41 -50.4(4) . . . . ?
C17 C18 C47 O7 14.8(3) . . . . ?
C19 C18 C47 O7 -165.7(2) . . . . ?
C17 C18 C47 C48 -160.90(19) . . . . ?
C19 C18 C47 C48 18.5(3) . . . . ?
O7 C47 C48 C49 -102.7(2) . . . . ?
C18 C47 C48 C49 73.0(2) . . . . ?
C47 C48 C49 C50 -178.98(18) . . . . ?
C48 C49 C50 C51 -57.1(3) . . . . ?
C48 C49 C50 C55 179.67(19) . . . . ?
C49 C50 C51 C52 -174.5(2) . . . . ?
C55 C50 C51 C52 -52.0(3) . . . . ?
C50 C51 C52 C53 55.5(3) . . . . ?
C51 C52 C53 C54 -57.7(3) . . . . ?
C52 C53 C54 C55 57.8(3) . . . . ?
C53 C54 C55 C50 -55.6(3) . . . . ?
C49 C50 C55 C54 176.32(19) . . . . ?
C51 C50 C55 C54 52.2(3) . . . . ?
C26 C25 C56 O8 -175.28(19) . . . . ?
C24 C25 C56 O8 7.1(3) . . . . ?
C26 C25 C56 C57 4.5(3) . . . . ?
C24 C25 C56 C57 -173.07(18) . . . . ?
O8 C56 C57 C58 -29.4(3) . . . . ?
C25 C56 C57 C58 150.77(19) . . . . ?
C56 C57 C58 C59 161.52(19) . . . . ?
C57 C58 C59 C60 152.7(2) . . . . ?
C57 C58 C59 C64 -84.0(2) . . . . ?
C58 C59 C60 C61 177.97(19) . . . . ?
C64 C59 C60 C61 54.7(2) . . . . ?
C59 C60 C61 C62 -54.4(3) . . . . ?
C60 C61 C62 C63 52.9(3) . . . . ?
C61 C62 C63 C64 -52.7(3) . . . . ?
C62 C63 C64 C59 53.5(3) . . . . ?
C60 C59 C64 C63 -54.3(2) . . . . ?
C58 C59 C64 C63 -177.99(19) . . . . ?
O1G C1G C2G C3G -173.4(2) . . . . ?
C1G C2G C3G C4G 175.0(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653736
