#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/19/7151909.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_7151909
loop_
_publ_author_name
'Fischer, Conrad'
'Gruber, Tobias'
'Seichter, Wilhelm'
'Weber, Edwin'
_publ_section_title
;
 Bridge-substituted calix[4]arenes: syntheses, conformations and
 application.
;
_journal_issue                   11
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4347
_journal_page_last               4352
_journal_paper_doi               10.1039/c1ob00028d
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C52 H70 O6'
_chemical_formula_sum            'C52 H70 O6'
_chemical_formula_weight         791.08
_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                 96.0980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5457(2)
_cell_length_b                   24.1928(5)
_cell_length_c                   17.0958(3)
_cell_measurement_reflns_used    8876
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.45
_cell_volume                     4748.23(15)
_computing_cell_refinement       'SAINT-NT (Sheldrick, 2009)'
_computing_data_collection       'Kappa APEX 2 (Bruker-AXS)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'ORTEP-3 (Farrugia)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43813
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        <1%?
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0581
_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)+(0.0832P)²+3.5282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                6925
_reflns_number_total             10457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob00028d.txt
_cod_data_source_block           guish_22_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7151909
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 0.25168(12) 0.11777(6) 0.67390(8) 0.0289(3) Uani 1 1 d . . .
O2 O 0.19837(11) 0.21707(6) 0.56399(8) 0.0260(3) Uani 1 1 d . . .
O3 O 0.29678(11) 0.23884(5) 0.74414(8) 0.0260(3) Uani 1 1 d . . .
O4 O 0.42564(12) 0.14227(6) 0.83209(8) 0.0306(3) Uani 1 1 d . . .
O5 O 0.18982(16) 0.39993(8) 0.59272(13) 0.0603(5) Uani 1 1 d . . .
O6 O 0.00696(14) 0.37795(7) 0.61118(10) 0.0432(4) Uani 1 1 d . . .
C1 C 0.17470(17) 0.07405(8) 0.67440(12) 0.0260(4) Uani 1 1 d . . .
C2 C 0.19088(18) 0.03467(8) 0.73486(12) 0.0286(4) Uani 1 1 d . . .
C3 C 0.11075(19) -0.00800(9) 0.73533(12) 0.0297(4) Uani 1 1 d . . .
H3 H 0.1220 -0.0354 0.7752 0.036 Uiso 1 1 calc R . .
C4 C 0.01364(18) -0.01212(8) 0.67896(12) 0.0285(4) Uani 1 1 d . . .
C5 C -0.00038(18) 0.02868(8) 0.62129(12) 0.0269(4) Uani 1 1 d . . .
H5 H -0.0659 0.0269 0.5828 0.032 Uiso 1 1 calc R . .
C6 C 0.07856(17) 0.07211(8) 0.61818(11) 0.0260(4) Uani 1 1 d . . .
C7 C 0.05765(18) 0.11832(8) 0.55828(11) 0.0270(4) Uani 1 1 d . . .
H7A H -0.0050 0.1071 0.5173 0.032 Uiso 1 1 calc R . .
H7B H 0.1294 0.1243 0.5324 0.032 Uiso 1 1 calc R . .
C8 C 0.09513(16) 0.21837(8) 0.59933(11) 0.0224(4) Uani 1 1 d . . .
C9 C 0.02355(17) 0.17210(8) 0.59554(11) 0.0239(4) Uani 1 1 d . . .
C10 C -0.08134(17) 0.17501(9) 0.62947(11) 0.0262(4) Uani 1 1 d . . .
H10 H -0.1314 0.1437 0.6263 0.031 Uiso 1 1 calc R . .
C11 C -0.11469(16) 0.22222(9) 0.66762(11) 0.0259(4) Uani 1 1 d . . .
C12 C -0.03734(17) 0.26651(8) 0.67393(11) 0.0264(4) Uani 1 1 d . . .
H12 H -0.0568 0.2985 0.7020 0.032 Uiso 1 1 calc R . .
C13 C 0.06751(16) 0.26574(8) 0.64060(11) 0.0231(4) Uani 1 1 d . . .
C14 C 0.15464(17) 0.31303(8) 0.65439(11) 0.0251(4) Uani 1 1 d . . .
H14 H 0.2278 0.3007 0.6331 0.030 Uiso 1 1 calc R . .
C15 C 0.25464(16) 0.28250(8) 0.78460(12) 0.0233(4) Uani 1 1 d . . .
C16 C 0.18463(16) 0.32152(8) 0.74286(11) 0.0233(4) Uani 1 1 d . . .
C17 C 0.13916(17) 0.36489(8) 0.78461(12) 0.0252(4) Uani 1 1 d . . .
H17 H 0.0926 0.3923 0.7566 0.030 Uiso 1 1 calc R . .
C18 C 0.16049(17) 0.36889(8) 0.86613(12) 0.0261(4) Uani 1 1 d . . .
C19 C 0.22955(17) 0.32823(8) 0.90567(12) 0.0264(4) Uani 1 1 d . . .
H19 H 0.2446 0.3303 0.9613 0.032 Uiso 1 1 calc R . .
C20 C 0.27721(16) 0.28469(8) 0.86631(12) 0.0245(4) Uani 1 1 d . . .
C21 C 0.34603(18) 0.23883(8) 0.91018(12) 0.0278(4) Uani 1 1 d . . .
H21A H 0.3619 0.2490 0.9664 0.033 Uiso 1 1 calc R . .
H21B H 0.4217 0.2344 0.8886 0.033 Uiso 1 1 calc R . .
C22 C 0.31960(17) 0.13880(8) 0.86392(11) 0.0259(4) Uani 1 1 d . . .
C23 C 0.28008(17) 0.18446(8) 0.90307(11) 0.0250(4) Uani 1 1 d . . .
C24 C 0.17244(17) 0.18063(8) 0.93321(11) 0.0265(4) Uani 1 1 d . . .
H24 H 0.1446 0.2117 0.9596 0.032 Uiso 1 1 calc R . .
C25 C 0.10457(17) 0.13303(9) 0.92598(11) 0.0269(4) Uani 1 1 d . . .
C26 C 0.14735(18) 0.08878(8) 0.88549(12) 0.0277(4) Uani 1 1 d . . .
H26 H 0.1027 0.0558 0.8797 0.033 Uiso 1 1 calc R . .
C27 C 0.25281(17) 0.09104(8) 0.85330(11) 0.0269(4) Uani 1 1 d . . .
C28 C 0.28674(19) 0.04315(9) 0.80179(13) 0.0322(5) Uani 1 1 d . . .
H28A H 0.3611 0.0517 0.7804 0.039 Uiso 1 1 calc R . .
H28B H 0.2975 0.0090 0.8336 0.039 Uiso 1 1 calc R . .
C29 C -0.0736(2) -0.05921(9) 0.68445(13) 0.0352(5) Uani 1 1 d . . .
C30 C -0.1265(3) -0.05450(14) 0.76317(16) 0.0657(9) Uani 1 1 d . . .
H30A H -0.0645 -0.0580 0.8067 0.099 Uiso 1 1 calc R . .
H30B H -0.1839 -0.0840 0.7667 0.099 Uiso 1 1 calc R . .
H30C H -0.1646 -0.0185 0.7662 0.099 Uiso 1 1 calc R . .
C31 C -0.0121(2) -0.11467(10) 0.67918(18) 0.0530(7) Uani 1 1 d . . .
H31A H 0.0237 -0.1165 0.6298 0.079 Uiso 1 1 calc R . .
H31B H -0.0687 -0.1447 0.6808 0.079 Uiso 1 1 calc R . .
H31C H 0.0484 -0.1184 0.7236 0.079 Uiso 1 1 calc R . .
C32 C -0.1752(2) -0.05654(10) 0.61919(15) 0.0403(5) Uani 1 1 d . . .
H32A H -0.2194 -0.0224 0.6246 0.061 Uiso 1 1 calc R . .
H32B H -0.2264 -0.0885 0.6235 0.061 Uiso 1 1 calc R . .
H32C H -0.1449 -0.0570 0.5678 0.061 Uiso 1 1 calc R . .
C33 C 0.3450(2) 0.10783(10) 0.62713(15) 0.0407(6) Uani 1 1 d . . .
H33A H 0.4060 0.0863 0.6576 0.061 Uiso 1 1 calc R . .
H33B H 0.3773 0.1432 0.6118 0.061 Uiso 1 1 calc R . .
H33C H 0.3157 0.0872 0.5798 0.061 Uiso 1 1 calc R . .
C34 C -0.23376(17) 0.22793(10) 0.69912(12) 0.0316(5) Uani 1 1 d . . .
C35 C -0.2215(2) 0.25162(11) 0.78241(14) 0.0439(6) Uani 1 1 d . . .
H35A H -0.1705 0.2277 0.8172 0.066 Uiso 1 1 calc R . .
H35B H -0.2984 0.2536 0.8016 0.066 Uiso 1 1 calc R . .
H35C H -0.1877 0.2888 0.7819 0.066 Uiso 1 1 calc R . .
C36 C -0.2977(2) 0.17256(11) 0.70049(15) 0.0424(6) Uani 1 1 d . . .
H36A H -0.3147 0.1587 0.6466 0.064 Uiso 1 1 calc R . .
H36B H -0.3707 0.1777 0.7240 0.064 Uiso 1 1 calc R . .
H36C H -0.2485 0.1458 0.7317 0.064 Uiso 1 1 calc R . .
C37 C -0.3072(2) 0.26759(13) 0.64428(16) 0.0565(8) Uani 1 1 d . . .
H37A H -0.2660 0.3028 0.6416 0.085 Uiso 1 1 calc R . .
H37B H -0.3823 0.2739 0.6646 0.085 Uiso 1 1 calc R . .
H37C H -0.3203 0.2514 0.5915 0.085 Uiso 1 1 calc R . .
C38 C 0.1815(2) 0.23133(10) 0.48260(12) 0.0356(5) Uani 1 1 d . . .
H38A H 0.1201 0.2081 0.4558 0.053 Uiso 1 1 calc R . .
H38B H 0.2542 0.2255 0.4590 0.053 Uiso 1 1 calc R . .
H38C H 0.1587 0.2703 0.4771 0.053 Uiso 1 1 calc R . .
C39 C 0.10892(19) 0.41555(9) 0.91263(13) 0.0327(5) Uani 1 1 d . . .
C40 C 0.0364(2) 0.45590(10) 0.85951(15) 0.0421(6) Uani 1 1 d . . .
H40A H 0.0856 0.4731 0.8230 0.063 Uiso 1 1 calc R . .
H40B H 0.0048 0.4846 0.8917 0.063 Uiso 1 1 calc R . .
H40C H -0.0277 0.4360 0.8296 0.063 Uiso 1 1 calc R . .
C41 C 0.0301(2) 0.39009(11) 0.97017(16) 0.0507(7) Uani 1 1 d . . .
H41A H -0.0012 0.4195 1.0013 0.076 Uiso 1 1 calc R . .
H41B H 0.0755 0.3643 1.0054 0.076 Uiso 1 1 calc R . .
H41C H -0.0343 0.3703 0.9405 0.076 Uiso 1 1 calc R . .
C42 C 0.2084(2) 0.44780(11) 0.95879(16) 0.0476(6) Uani 1 1 d . . .
H42A H 0.2588 0.4637 0.9220 0.071 Uiso 1 1 calc R . .
H42B H 0.2540 0.4227 0.9951 0.071 Uiso 1 1 calc R . .
H42C H 0.1758 0.4775 0.9887 0.071 Uiso 1 1 calc R . .
C43 C 0.40857(18) 0.24938(10) 0.71857(14) 0.0360(5) Uani 1 1 d . . .
H43A H 0.4041 0.2821 0.6846 0.054 Uiso 1 1 calc R . .
H43B H 0.4329 0.2174 0.6892 0.054 Uiso 1 1 calc R . .
H43C H 0.4654 0.2559 0.7644 0.054 Uiso 1 1 calc R . .
C44 C -0.01375(18) 0.12820(10) 0.95857(14) 0.0352(5) Uani 1 1 d . . .
C45 C -0.0535(2) 0.18335(12) 0.99068(16) 0.0486(6) Uani 1 1 d . . .
H45A H 0.0009 0.1946 1.0358 0.073 Uiso 1 1 calc R . .
H45B H -0.1316 0.1791 1.0073 0.073 Uiso 1 1 calc R . .
H45C H -0.0551 0.2116 0.9495 0.073 Uiso 1 1 calc R . .
C46 C -0.1063(2) 0.11043(12) 0.89266(19) 0.0558(7) Uani 1 1 d . . .
H46A H -0.1069 0.1364 0.8486 0.084 Uiso 1 1 calc R . .
H46B H -0.1829 0.1103 0.9124 0.084 Uiso 1 1 calc R . .
H46C H -0.0882 0.0732 0.8747 0.084 Uiso 1 1 calc R . .
C47 C -0.0052(2) 0.08595(15) 1.0246(2) 0.0691(10) Uani 1 1 d . . .
H47A H 0.0177 0.0501 1.0045 0.104 Uiso 1 1 calc R . .
H47B H -0.0810 0.0824 1.0451 0.104 Uiso 1 1 calc R . .
H47C H 0.0533 0.0980 1.0669 0.104 Uiso 1 1 calc R . .
C48 C 0.5202(2) 0.12162(12) 0.88358(16) 0.0473(6) Uani 1 1 d . . .
H48A H 0.5254 0.1420 0.9333 0.071 Uiso 1 1 calc R . .
H48B H 0.5928 0.1263 0.8593 0.071 Uiso 1 1 calc R . .
H48C H 0.5077 0.0823 0.8936 0.071 Uiso 1 1 calc R . .
C49 C 0.12082(19) 0.36783(10) 0.61539(13) 0.0350(5) Uani 1 1 d . . .
C50 C -0.0302(2) 0.43352(10) 0.58408(15) 0.0420(6) Uani 1 1 d . . .
H50A H -0.0012 0.4418 0.5329 0.050 Uiso 1 1 calc R . .
H50B H 0.0004 0.4618 0.6228 0.050 Uiso 1 1 calc R . .
C51 C -0.1589(2) 0.43324(11) 0.57598(17) 0.0480(6) Uani 1 1 d . . .
H51A H -0.1863 0.4209 0.6261 0.058 Uiso 1 1 calc R . .
H51B H -0.1880 0.4066 0.5345 0.058 Uiso 1 1 calc R . .
C52 C -0.2081(2) 0.48950(11) 0.5553(2) 0.0620(8) Uani 1 1 d . . .
H52A H -0.1855 0.5152 0.5985 0.093 Uiso 1 1 calc R . .
H52B H -0.2932 0.4873 0.5465 0.093 Uiso 1 1 calc R . .
H52C H -0.1776 0.5027 0.5073 0.093 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 C33 113.47(15) . . ?
C8 O2 C38 112.54(15) . . ?
C15 O3 C43 113.26(15) . . ?
C22 O4 C48 112.73(16) . . ?
C49 O6 C50 116.00(18) . . ?
O1 C1 C6 119.23(18) . . ?
O1 C1 C2 119.25(18) . . ?
C6 C1 C2 121.37(19) . . ?
C3 C2 C1 118.22(19) . . ?
C3 C2 C28 121.96(19) . . ?
C1 C2 C28 119.50(19) . . ?
C2 C3 C4 122.28(19) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.43(19) . . ?
C5 C4 C29 122.91(19) . . ?
C3 C4 C29 119.62(19) . . ?
C4 C5 C6 122.24(19) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 118.41(18) . . ?
C1 C6 C7 120.00(18) . . ?
C5 C6 C7 121.49(18) . . ?
C6 C7 C9 112.18(15) . . ?
C6 C7 H7A 109.2 . . ?
C9 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C9 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 O2 119.60(17) . . ?
C9 C8 C13 121.13(17) . . ?
O2 C8 C13 119.23(16) . . ?
C8 C9 C10 118.50(18) . . ?
C8 C9 C7 122.04(17) . . ?
C10 C9 C7 119.43(18) . . ?
C11 C10 C9 122.08(19) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 117.49(17) . . ?
C10 C11 C34 122.80(19) . . ?
C12 C11 C34 119.66(18) . . ?
C11 C12 C13 122.47(18) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C8 118.15(18) . . ?
C12 C13 C14 120.98(17) . . ?
C8 C13 C14 120.67(16) . . ?
C49 C14 C13 116.94(17) . . ?
C49 C14 C16 109.76(16) . . ?
C13 C14 C16 109.27(15) . . ?
C49 C14 H14 106.8 . . ?
C13 C14 H14 106.8 . . ?
C16 C14 H14 106.8 . . ?
O3 C15 C16 118.67(17) . . ?
O3 C15 C20 119.55(17) . . ?
C16 C15 C20 121.67(18) . . ?
C15 C16 C17 118.42(18) . . ?
C15 C16 C14 118.34(17) . . ?
C17 C16 C14 123.12(17) . . ?
C18 C17 C16 121.70(18) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 117.85(18) . . ?
C17 C18 C39 122.12(18) . . ?
C19 C18 C39 120.02(18) . . ?
C20 C19 C18 122.24(18) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C15 118.09(18) . . ?
C19 C20 C21 121.81(18) . . ?
C15 C20 C21 120.01(17) . . ?
C20 C21 C23 111.25(16) . . ?
C20 C21 H21A 109.4 . . ?
C23 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C23 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 121.08(18) . . ?
C27 C22 O4 119.81(18) . . ?
C23 C22 O4 119.05(18) . . ?
C22 C23 C24 118.27(18) . . ?
C22 C23 C21 122.57(18) . . ?
C24 C23 C21 119.07(18) . . ?
C25 C24 C23 122.46(19) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 117.00(18) . . ?
C24 C25 C44 123.09(19) . . ?
C26 C25 C44 119.89(19) . . ?
C27 C26 C25 122.57(19) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C22 118.57(18) . . ?
C26 C27 C28 119.11(18) . . ?
C22 C27 C28 122.12(18) . . ?
C2 C28 C27 108.97(16) . . ?
C2 C28 H28A 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C2 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C31 C29 C4 109.69(19) . . ?
C31 C29 C32 108.65(19) . . ?
C4 C29 C32 112.46(18) . . ?
C31 C29 C30 110.3(2) . . ?
C4 C29 C30 108.85(19) . . ?
C32 C29 C30 106.8(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 108.13(18) . . ?
C35 C34 C37 109.0(2) . . ?
C36 C34 C37 108.7(2) . . ?
C35 C34 C11 111.29(18) . . ?
C36 C34 C11 112.21(18) . . ?
C37 C34 C11 107.44(17) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C42 108.3(2) . . ?
C40 C39 C18 112.40(18) . . ?
C42 C39 C18 109.23(18) . . ?
C40 C39 C41 108.3(2) . . ?
C42 C39 C41 109.6(2) . . ?
C18 C39 C41 108.96(18) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C43 H43A 109.5 . . ?
O3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 C44 C46 110.1(2) . . ?
C47 C44 C45 108.5(2) . . ?
C46 C44 C45 107.25(19) . . ?
C47 C44 C25 109.34(18) . . ?
C46 C44 C25 109.5(2) . . ?
C45 C44 C25 112.09(19) . . ?
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 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 O6 123.1(2) . . ?
O5 C49 C14 123.8(2) . . ?
O6 C49 C14 113.03(18) . . ?
O6 C50 C51 106.4(2) . . ?
O6 C50 H50A 110.5 . . ?
C51 C50 H50A 110.5 . . ?
O6 C50 H50B 110.5 . . ?
C51 C50 H50B 110.5 . . ?
H50A C50 H50B 108.6 . . ?
C50 C51 C52 111.6(2) . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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 1.382(2) . ?
O1 C33 1.428(3) . ?
O2 C8 1.393(2) . ?
O2 C38 1.427(2) . ?
O3 C15 1.379(2) . ?
O3 C43 1.429(2) . ?
O4 C22 1.394(2) . ?
O4 C48 1.418(3) . ?
O5 C49 1.206(3) . ?
O6 C49 1.332(3) . ?
O6 C50 1.471(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.404(3) . ?
C2 C3 1.387(3) . ?
C2 C28 1.519(3) . ?
C3 C4 1.402(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 C29 1.531(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.518(3) . ?
C7 C9 1.519(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.389(3) . ?
C8 C13 1.400(3) . ?
C9 C10 1.399(3) . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 C34 1.535(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.525(3) . ?
C14 C49 1.516(3) . ?
C14 C16 1.529(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.390(3) . ?
C15 C20 1.395(3) . ?
C16 C17 1.402(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 C39 1.537(3) . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.516(3) . ?
C21 C23 1.518(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.390(3) . ?
C22 C23 1.393(3) . ?
C23 C24 1.398(3) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 C44 1.534(3) . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.531(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 1.526(3) . ?
C29 C32 1.532(3) . ?
C29 C30 1.540(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.528(3) . ?
C34 C36 1.531(3) . ?
C34 C37 1.533(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.522(3) . ?
C39 C42 1.535(3) . ?
C39 C41 1.538(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C47 1.519(3) . ?
C44 C46 1.529(3) . ?
C44 C45 1.532(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C51 1.478(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.502(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33 O1 C1 C6 -90.5(2) . . . . ?
C33 O1 C1 C2 93.9(2) . . . . ?
O1 C1 C2 C3 178.28(17) . . . . ?
C6 C1 C2 C3 2.8(3) . . . . ?
O1 C1 C2 C28 4.7(3) . . . . ?
C6 C1 C2 C28 -170.86(18) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C28 C2 C3 C4 171.86(19) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C29 -177.99(18) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C29 C4 C5 C6 178.43(18) . . . . ?
O1 C1 C6 C5 -177.80(16) . . . . ?
C2 C1 C6 C5 -2.3(3) . . . . ?
O1 C1 C6 C7 -1.3(3) . . . . ?
C2 C1 C6 C7 174.20(17) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 C7 -175.82(18) . . . . ?
C1 C6 C7 C9 -69.3(2) . . . . ?
C5 C6 C7 C9 107.1(2) . . . . ?
C38 O2 C8 C9 85.8(2) . . . . ?
C38 O2 C8 C13 -96.5(2) . . . . ?
O2 C8 C9 C10 -178.12(16) . . . . ?
C13 C8 C9 C10 4.3(3) . . . . ?
O2 C8 C9 C7 3.9(3) . . . . ?
C13 C8 C9 C7 -173.70(17) . . . . ?
C6 C7 C9 C8 113.3(2) . . . . ?
C6 C7 C9 C10 -64.6(2) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C7 C9 C10 C11 176.97(18) . . . . ?
C9 C10 C11 C12 -2.5(3) . . . . ?
C9 C10 C11 C34 174.76(18) . . . . ?
C10 C11 C12 C13 3.1(3) . . . . ?
C34 C11 C12 C13 -174.31(18) . . . . ?
C11 C12 C13 C8 0.0(3) . . . . ?
C11 C12 C13 C14 -174.92(18) . . . . ?
C9 C8 C13 C12 -3.8(3) . . . . ?
O2 C8 C13 C12 178.61(16) . . . . ?
C9 C8 C13 C14 171.18(17) . . . . ?
O2 C8 C13 C14 -6.4(3) . . . . ?
C12 C13 C14 C49 -70.2(2) . . . . ?
C8 C13 C14 C49 115.0(2) . . . . ?
C12 C13 C14 C16 55.3(2) . . . . ?
C8 C13 C14 C16 -119.54(19) . . . . ?
C43 O3 C15 C16 91.9(2) . . . . ?
C43 O3 C15 C20 -91.9(2) . . . . ?
O3 C15 C16 C17 178.10(16) . . . . ?
C20 C15 C16 C17 2.0(3) . . . . ?
O3 C15 C16 C14 1.9(2) . . . . ?
C20 C15 C16 C14 -174.18(17) . . . . ?
C49 C14 C16 C15 -157.97(17) . . . . ?
C13 C14 C16 C15 72.6(2) . . . . ?
C49 C14 C16 C17 26.1(3) . . . . ?
C13 C14 C16 C17 -103.4(2) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C14 C16 C17 C18 174.60(18) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C16 C17 C18 C39 -178.66(18) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C39 C18 C19 C20 179.22(18) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C18 C19 C20 C21 -176.23(18) . . . . ?
O3 C15 C20 C19 -177.55(16) . . . . ?
C16 C15 C20 C19 -1.5(3) . . . . ?
O3 C15 C20 C21 -1.0(3) . . . . ?
C16 C15 C20 C21 175.13(17) . . . . ?
C19 C20 C21 C23 110.8(2) . . . . ?
C15 C20 C21 C23 -65.6(2) . . . . ?
C48 O4 C22 C27 -88.3(2) . . . . ?
C48 O4 C22 C23 94.5(2) . . . . ?
C27 C22 C23 C24 1.5(3) . . . . ?
O4 C22 C23 C24 178.71(17) . . . . ?
C27 C22 C23 C21 -175.05(18) . . . . ?
O4 C22 C23 C21 2.1(3) . . . . ?
C20 C21 C23 C22 114.7(2) . . . . ?
C20 C21 C23 C24 -61.8(2) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C21 C23 C24 C25 177.19(18) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
C23 C24 C25 C44 -179.89(18) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C44 C25 C26 C27 178.72(18) . . . . ?
C25 C26 C27 C22 1.9(3) . . . . ?
C25 C26 C27 C28 -173.08(18) . . . . ?
C23 C22 C27 C26 -2.7(3) . . . . ?
O4 C22 C27 C26 -179.83(17) . . . . ?
C23 C22 C27 C28 172.14(18) . . . . ?
O4 C22 C27 C28 -5.0(3) . . . . ?
C3 C2 C28 C27 -102.7(2) . . . . ?
C1 C2 C28 C27 70.7(2) . . . . ?
C26 C27 C28 C2 55.8(2) . . . . ?
C22 C27 C28 C2 -118.9(2) . . . . ?
C5 C4 C29 C31 122.0(2) . . . . ?
C3 C4 C29 C31 -60.2(3) . . . . ?
C5 C4 C29 C32 0.9(3) . . . . ?
C3 C4 C29 C32 178.80(19) . . . . ?
C5 C4 C29 C30 -117.3(2) . . . . ?
C3 C4 C29 C30 60.6(3) . . . . ?
C10 C11 C34 C35 134.2(2) . . . . ?
C12 C11 C34 C35 -48.6(3) . . . . ?
C10 C11 C34 C36 12.9(3) . . . . ?
C12 C11 C34 C36 -169.87(19) . . . . ?
C10 C11 C34 C37 -106.5(2) . . . . ?
C12 C11 C34 C37 70.7(3) . . . . ?
C17 C18 C39 C40 -1.2(3) . . . . ?
C19 C18 C39 C40 179.91(19) . . . . ?
C17 C18 C39 C42 -121.5(2) . . . . ?
C19 C18 C39 C42 59.6(2) . . . . ?
C17 C18 C39 C41 118.8(2) . . . . ?
C19 C18 C39 C41 -60.1(3) . . . . ?
C24 C25 C44 C47 -113.8(3) . . . . ?
C26 C25 C44 C47 67.6(3) . . . . ?
C24 C25 C44 C46 125.5(2) . . . . ?
C26 C25 C44 C46 -53.1(3) . . . . ?
C24 C25 C44 C45 6.6(3) . . . . ?
C26 C25 C44 C45 -171.9(2) . . . . ?
C50 O6 C49 O5 -5.8(3) . . . . ?
C50 O6 C49 C14 171.90(18) . . . . ?
C13 C14 C49 O5 -148.1(2) . . . . ?
C16 C14 C49 O5 86.7(3) . . . . ?
C13 C14 C49 O6 34.2(3) . . . . ?
C16 C14 C49 O6 -91.0(2) . . . . ?
C49 O6 C50 C51 174.1(2) . . . . ?
O6 C50 C51 C52 175.0(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653508
2 PubChem 53469174
