#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/28/4322818.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_4322818
loop_
_publ_author_name
'Jeffrey C. Bryan'
'Richard A. Sachleben'
'Jérôme M. Lavis'
'Matthew C. Davis'
'John H. Burns'
'Benjamin P. Hay'
_publ_section_title
;
 Structural Aspects of Rubidium Ion Selectivity by Tribenzo-21-crown-71a
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2749
_journal_page_last               2755
_journal_paper_doi               10.1021/ic9714908
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C34 H44 O7'
_chemical_formula_sum            'C34 H44 O7'
_chemical_formula_weight         564.69
_chemical_name_common            bis(t-butylbenzo)benzo-21-crown-7
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.469(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.427(2)
_cell_length_b                   11.3675(9)
_cell_length_c                   33.137(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      11.95
_cell_measurement_theta_min      9.86
_cell_volume                     6169.0(11)
_computing_cell_refinement       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11951
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        8.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   'semi-empirical from psi scans'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.005
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         8947
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²+0.6593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1173
_refine_ls_wR_factor_obs         0.0960
_reflns_number_observed          5415
_reflns_number_total             8947
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9714908_1.cif
_cod_data_source_block           bb21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.6593P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.6593P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6169.0(10)
_cod_database_code               4322818
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.44398(9) 0.34511(14) 0.18987(5) 0.0263(4) Uani 1 d . .
O2 O 0.29939(9) 0.45105(14) 0.19903(4) 0.0238(4) Uani 1 d . .
O3 O 0.16581(9) 0.57061(14) 0.15683(4) 0.0218(4) Uani 1 d . .
O4 O 0.11806(10) 0.5569(2) 0.07872(5) 0.0297(4) Uani 1 d . .
O5 O 0.21789(9) 0.5007(2) 0.01424(5) 0.0322(4) Uani 1 d . .
O6 O 0.42068(10) 0.4764(2) 0.05995(5) 0.0343(5) Uani 1 d . .
O7 O 0.51659(10) 0.4065(2) 0.11956(5) 0.0292(4) Uani 1 d . .
C1 C 0.38587(14) 0.2790(2) 0.20664(7) 0.0205(5) Uani 1 d . .
C2 C 0.31105(14) 0.3350(2) 0.21059(6) 0.0188(5) Uani 1 d . .
C3 C 0.24897(15) 0.2762(2) 0.22785(7) 0.0266(6) Uani 1 d . .
H3A H 0.19924(15) 0.3137(2) 0.23021(7) 0.032 Uiso 1 calc R .
C4 C 0.2599(2) 0.1622(2) 0.24164(7) 0.0310(6) Uani 1 d . .
H4A H 0.2181(2) 0.1231(2) 0.25349(7) 0.037 Uiso 1 calc R .
C5 C 0.3337(2) 0.1069(2) 0.23762(7) 0.0286(6) Uani 1 d . .
H5A H 0.3414(2) 0.0302(2) 0.24687(7) 0.034 Uiso 1 calc R .
C6 C 0.39620(15) 0.1640(2) 0.22008(7) 0.0265(6) Uani 1 d . .
H6A H 0.44530(15) 0.1253(2) 0.21726(7) 0.032 Uiso 1 calc R .
C7 C 0.29347(14) 0.4713(2) 0.15614(7) 0.0225(6) Uani 1 d . .
H7A H 0.26353(14) 0.4077(2) 0.14223(7) 0.027 Uiso 1 calc R .
H7B H 0.34757(14) 0.4748(2) 0.14637(7) 0.027 Uiso 1 calc R .
C8 C 0.24980(13) 0.5855(2) 0.14815(7) 0.0234(6) Uani 1 d . .
H8A H 0.27513(13) 0.6468(2) 0.16520(7) 0.028 Uiso 1 calc R .
H8B H 0.25273(13) 0.6083(2) 0.12009(7) 0.028 Uiso 1 calc R .
C9 C 0.11524(13) 0.6583(2) 0.13998(7) 0.0211(6) Uani 1 d . .
C10 C 0.08780(14) 0.6507(2) 0.09909(7) 0.0246(6) Uani 1 d . .
C11 C 0.03423(15) 0.7344(2) 0.08302(7) 0.0313(7) Uani 1 d . .
H11A H 0.01464(15) 0.7300(2) 0.05596(7) 0.038 Uiso 1 calc R .
C12 C 0.00930(15) 0.8256(2) 0.10723(7) 0.0305(6) Uani 1 d . .
H12A H -0.02630(15) 0.8821(2) 0.09576(7) 0.037 Uiso 1 calc R .
C13 C 0.03573(14) 0.8350(2) 0.14787(7) 0.0231(6) Uani 1 d . .
C14 C 0.08940(14) 0.7477(2) 0.16373(7) 0.0223(6) Uani 1 d . .
H14A H 0.10790(14) 0.7504(2) 0.19096(7) 0.027 Uiso 1 calc R .
C15 C 0.08550(14) 0.5351(2) 0.03827(7) 0.0287(6) Uani 1 d . .
H15A H 0.08334(14) 0.6076(2) 0.02277(7) 0.034 Uiso 1 calc R .
H15B H 0.03061(14) 0.5036(2) 0.03825(7) 0.034 Uiso 1 calc R .
C16 C 0.14065(14) 0.4478(2) 0.02000(7) 0.0287(6) Uani 1 d . .
H16A H 0.14856(14) 0.3802(2) 0.03772(7) 0.034 Uiso 1 calc R .
H16B H 0.11554(14) 0.4208(2) -0.00582(7) 0.034 Uiso 1 calc R .
C17 C 0.28324(14) 0.4537(2) 0.03914(7) 0.0289(6) Uani 1 d . .
H17A H 0.29355(14) 0.3731(2) 0.03134(7) 0.035 Uiso 1 calc R .
H17B H 0.27009(14) 0.4541(2) 0.06718(7) 0.035 Uiso 1 calc R .
C18 C 0.35723(14) 0.5280(2) 0.03430(7) 0.0292(6) Uani 1 d . .
H18A H 0.37114(14) 0.5275(2) 0.00638(7) 0.035 Uiso 1 calc R .
H18B H 0.34769(14) 0.6085(2) 0.04233(7) 0.035 Uiso 1 calc R .
C19 C 0.49529(14) 0.5315(2) 0.06394(7) 0.0243(6) Uani 1 d . .
C20 C 0.54823(15) 0.4921(2) 0.09636(7) 0.0257(6) Uani 1 d . .
C21 C 0.62496(14) 0.5414(2) 0.10297(7) 0.0253(6) Uani 1 d . .
H21A H 0.65966(14) 0.5145(2) 0.12452(7) 0.030 Uiso 1 calc R .
C22 C 0.65212(14) 0.6311(2) 0.07808(7) 0.0251(6) Uani 1 d . .
C23 C 0.59875(15) 0.6682(2) 0.04645(7) 0.0278(6) Uani 1 d . .
H23A H 0.61492(15) 0.7275(2) 0.02947(7) 0.033 Uiso 1 calc R .
C24 C 0.52116(15) 0.6191(2) 0.03926(7) 0.0289(6) Uani 1 d . .
H24A H 0.48662(15) 0.6457(2) 0.01761(7) 0.035 Uiso 1 calc R .
C25 C 0.56330(14) 0.3730(2) 0.15589(7) 0.0273(6) Uani 1 d . .
H25A H 0.57463(14) 0.4411(2) 0.17303(7) 0.033 Uiso 1 calc R .
H25B H 0.61482(14) 0.3385(2) 0.14957(7) 0.033 Uiso 1 calc R .
C26 C 0.51408(14) 0.2854(2) 0.17692(7) 0.0266(6) Uani 1 d . .
H26A H 0.49731(14) 0.2217(2) 0.15865(7) 0.032 Uiso 1 calc R .
H26B H 0.54614(14) 0.2527(2) 0.20006(7) 0.032 Uiso 1 calc R .
C27 C 0.00827(15) 0.9330(2) 0.17559(7) 0.0268(6) Uani 1 d . .
C28 C -0.0428(2) 1.0261(2) 0.15242(8) 0.0372(7) Uani 1 d . .
H28A H -0.0561(8) 1.0877(7) 0.17062(13) 0.056 Uiso 1 calc R .
H28B H -0.0922(5) 0.9911(4) 0.1406(4) 0.056 Uiso 1 calc R .
H28C H -0.0124(4) 1.0583(10) 0.1314(3) 0.056 Uiso 1 calc R .
C29 C 0.0832(2) 0.9936(2) 0.19701(8) 0.0383(7) Uani 1 d . .
H29A H 0.0656(2) 1.0549(10) 0.2143(4) 0.057 Uiso 1 calc R .
H29B H 0.1160(6) 1.0269(13) 0.17717(8) 0.057 Uiso 1 calc R .
H29C H 0.1148(6) 0.9370(4) 0.2130(4) 0.057 Uiso 1 calc R .
C30 C -0.0435(2) 0.8792(2) 0.20765(8) 0.0372(7) Uani 1 d . .
H30A H -0.0597(8) 0.9400(3) 0.2255(3) 0.056 Uiso 1 calc R .
H30B H -0.0119(4) 0.8212(10) 0.2230(3) 0.056 Uiso 1 calc R .
H30C H -0.0912(5) 0.8428(12) 0.19450(8) 0.056 Uiso 1 calc R .
C31 C 0.73776(14) 0.6829(2) 0.08784(7) 0.0271(6) Uani 1 d . .
C32 C 0.8016(2) 0.5846(3) 0.08974(8) 0.0382(7) Uani 1 d . .
H32A H 0.8552(2) 0.6181(3) 0.0943(5) 0.057 Uiso 1 calc R .
H32B H 0.7977(7) 0.5420(9) 0.0646(2) 0.057 Uiso 1 calc R .
H32C H 0.7919(6) 0.5319(8) 0.1115(3) 0.057 Uiso 1 calc R .
C33 C 0.7594(2) 0.7733(3) 0.05610(8) 0.0414(7) Uani 1 d . .
H33A H 0.8135(4) 0.8030(12) 0.0629(3) 0.062 Uiso 1 calc R .
H33B H 0.7211(6) 0.8371(8) 0.0555(4) 0.062 Uiso 1 calc R .
H33C H 0.7574(10) 0.7366(4) 0.02996(12) 0.062 Uiso 1 calc R .
C34 C 0.7406(2) 0.7452(3) 0.12900(8) 0.0396(7) Uani 1 d . .
H34A H 0.7932(4) 0.7809(13) 0.1347(2) 0.059 Uiso 1 calc R .
H34B H 0.7312(10) 0.6889(4) 0.14974(10) 0.059 Uiso 1 calc R .
H34C H 0.6991(7) 0.8048(10) 0.1283(2) 0.059 Uiso 1 calc R .
O8 O 0.79435(10) 0.25841(14) 0.19607(5) 0.0277(4) Uani 1 d . .
O9 O 0.93171(10) 0.36646(15) 0.17418(5) 0.0294(4) Uani 1 d . .
O10 O 1.01859(9) 0.2950(2) 0.10648(5) 0.0292(4) Uani 1 d . .
O11 O 0.95131(9) 0.2393(2) 0.03199(5) 0.0304(4) Uani 1 d . .
O12 O 0.74366(10) 0.1509(2) 0.03907(6) 0.0407(5) Uani 1 d . .
O13 O 0.61044(10) 0.1203(2) 0.08538(5) 0.0362(5) Uani 1 d . .
O14 O 0.66224(9) 0.12230(15) 0.16323(5) 0.0295(4) Uani 1 d . .
C41 C 0.80721(14) 0.3757(2) 0.20467(7) 0.0224(6) Uani 1 d . .
C42 C 0.87804(14) 0.4338(2) 0.19407(7) 0.0231(6) Uani 1 d . .
C43 C 0.8898(2) 0.5503(2) 0.20484(7) 0.0278(6) Uani 1 d . .
H43A H 0.9356(2) 0.5903(2) 0.19730(7) 0.033 Uiso 1 calc R .
C44 C 0.8335(2) 0.6078(2) 0.22684(7) 0.0298(6) Uani 1 d . .
H44A H 0.8423(2) 0.6859(2) 0.23429(7) 0.036 Uiso 1 calc R .
C45 C 0.7646(2) 0.5505(2) 0.23784(7) 0.0308(7) Uani 1 d . .
H45A H 0.7271(2) 0.5893(2) 0.25277(7) 0.037 Uiso 1 calc R .
C46 C 0.75198(15) 0.4346(2) 0.22633(7) 0.0277(6) Uani 1 d . .
H46A H 0.70529(15) 0.3958(2) 0.23337(7) 0.033 Uiso 1 calc R .
C47 C 1.00341(15) 0.4232(2) 0.16184(8) 0.0293(6) Uani 1 d . .
H47A H 1.03242(15) 0.4613(2) 0.18487(8) 0.035 Uiso 1 calc R .
H47B H 0.98843(15) 0.4826(2) 0.14161(8) 0.035 Uiso 1 calc R .
C48 C 1.05659(15) 0.3328(2) 0.14469(7) 0.0285(6) Uani 1 d . .
H48A H 1.10996(15) 0.3659(2) 0.14107(7) 0.034 Uiso 1 calc R .
H48B H 1.06359(15) 0.2664(2) 0.16302(7) 0.034 Uiso 1 calc R .
C49 C 1.06315(15) 0.2228(2) 0.08364(7) 0.0245(6) Uani 1 d . .
C50 C 1.02734(14) 0.1937(2) 0.04551(7) 0.0258(6) Uani 1 d . .
C51 C 1.0689(2) 0.1237(2) 0.02030(7) 0.0327(7) Uani 1 d . .
H51A H 1.0450(2) 0.1047(2) -0.00524(7) 0.039 Uiso 1 calc R .
C52 C 1.1459(2) 0.0812(2) 0.03247(8) 0.0345(7) Uani 1 d . .
H52A H 1.1733(2) 0.0349(2) 0.01478(8) 0.041 Uiso 1 calc R .
C53 C 1.18272(15) 0.1062(2) 0.07056(7) 0.0276(6) Uani 1 d D .
C54 C 1.14026(15) 0.1781(2) 0.09574(7) 0.0265(6) Uani 1 d . .
H54A H 1.16401(15) 0.1968(2) 0.12133(7) 0.032 Uiso 1 calc R .
C55 C 0.88489(14) 0.1765(3) 0.04748(8) 0.0337(7) Uani 1 d . .
H55A H 0.88699(14) 0.1843(3) 0.07669(8) 0.040 Uiso 1 calc R .
H55B H 0.88833(14) 0.0937(3) 0.04086(8) 0.040 Uiso 1 calc R .
C56 C 0.80675(15) 0.2274(3) 0.02862(8) 0.0350(7) Uani 1 d . .
H56A H 0.79823(15) 0.3059(3) 0.03898(8) 0.042 Uiso 1 calc R .
H56B H 0.80812(15) 0.2319(3) -0.00055(8) 0.042 Uiso 1 calc R .
C57 C 0.6640(2) 0.1943(3) 0.02708(9) 0.0424(8) Uani 1 d . .
H57A H 0.6563(2) 0.1998(3) -0.00218(9) 0.051 Uiso 1 calc R .
H57B H 0.6567(2) 0.2719(3) 0.03840(9) 0.051 Uiso 1 calc R .
C58 C 0.6036(2) 0.1094(3) 0.04259(8) 0.0400(7) Uani 1 d . .
H58A H 0.5487(2) 0.1286(3) 0.03176(8) 0.048 Uiso 1 calc R .
H58B H 0.6160(2) 0.0297(3) 0.03468(8) 0.048 Uiso 1 calc R .
C59 C 0.58333(14) 0.0294(2) 0.10803(8) 0.0269(6) Uani 1 d . .
C60 C 0.61046(14) 0.0327(2) 0.14917(7) 0.0241(6) Uani 1 d . .
C61 C 0.58451(13) -0.0499(2) 0.17527(7) 0.0229(6) Uani 1 d . .
H61A H 0.60215(13) -0.0451(2) 0.20258(7) 0.028 Uiso 1 calc R .
C62 C 0.53215(14) -0.1415(2) 0.16203(7) 0.0232(6) Uani 1 d . .
C63 C 0.50833(14) -0.1454(2) 0.12104(7) 0.0278(6) Uani 1 d . .
H63A H 0.47465(14) -0.2063(2) 0.11117(7) 0.033 Uiso 1 calc R .
C64 C 0.53308(14) -0.0612(2) 0.09413(8) 0.0296(6) Uani 1 d . .
H64A H 0.51571(14) -0.0661(2) 0.06679(8) 0.035 Uiso 1 calc R .
C65 C 0.74432(14) 0.1095(2) 0.15095(8) 0.0268(6) Uani 1 d . .
H65A H 0.74279(14) 0.0810(2) 0.12331(8) 0.032 Uiso 1 calc R .
H65B H 0.77446(14) 0.0533(2) 0.16834(8) 0.032 Uiso 1 calc R .
C66 C 0.78475(14) 0.2267(2) 0.15411(7) 0.0246(6) Uani 1 d . .
H66A H 0.83763(14) 0.2231(2) 0.14302(7) 0.029 Uiso 1 calc R .
H66B H 0.75161(14) 0.2848(2) 0.13901(7) 0.029 Uiso 1 calc R .
C67 C 1.2660(2) 0.0529(3) 0.08444(8) 0.0342(7) Uani 1 d D .
C68 C 1.3238(3) 0.0719(6) 0.05079(14) 0.056(2) Uani 0.802(11) d PD 1
H68A H 1.3289(14) 0.1546(6) 0.0457(6) 0.084 Uiso 0.802(11) calc PR 1
H68B H 1.3022(9) 0.0332(22) 0.0265(3) 0.084 Uiso 0.802(11) calc PR 1
H68C H 1.3765(5) 0.0399(24) 0.0591(4) 0.084 Uiso 0.802(11) calc PR 1
C69 C 1.2546(3) -0.0780(4) 0.0905(2) 0.061(2) Uani 0.802(11) d PD 1
H69A H 1.2170(14) -0.0906(4) 0.1109(7) 0.092 Uiso 0.802(11) calc PR 1
H69B H 1.3062(4) -0.1132(6) 0.0990(8) 0.092 Uiso 0.802(11) calc PR 1
H69C H 1.2333(17) -0.1130(6) 0.0656(3) 0.092 Uiso 0.802(11) calc PR 1
C70 C 1.3046(3) 0.1074(6) 0.12251(14) 0.060(2) Uani 0.802(11) d PD 1
H70A H 1.2699(9) 0.0953(24) 0.1442(3) 0.090 Uiso 0.802(11) calc PR 1
H70B H 1.3118(18) 0.1902(8) 0.1184(3) 0.090 Uiso 0.802(11) calc PR 1
H70C H 1.3567(9) 0.0715(21) 0.1293(5) 0.090 Uiso 0.802(11) calc PR 1
C68A C 1.3053(19) -0.0292(36) 0.0576(7) 0.155(26) Uani 0.198(11) d PD 2
H68D H 1.3162(152) 0.0105(71) 0.0331(37) 0.233 Uiso 0.198(11) calc PR 2
H68E H 1.2696(74) -0.0947(120) 0.0514(67) 0.233 Uiso 0.198(11) calc PR 2
H68F H 1.3556(87) -0.0570(196) 0.0710(34) 0.233 Uiso 0.198(11) calc PR 2
C69A C 1.2579(13) -0.0161(37) 0.1244(10) 0.172(28) Uani 0.198(11) d PD 2
H69D H 1.3112(18) -0.0296(234) 0.1376(47) 0.259 Uiso 0.198(11) calc PR 2
H69E H 1.2316(164) -0.0901(117) 0.1184(13) 0.259 Uiso 0.198(11) calc PR 2
H69F H 1.2259(154) 0.0290(121) 0.1419(38) 0.259 Uiso 0.198(11) calc PR 2
C70A C 1.3273(15) 0.1541(19) 0.0963(15) 0.168(24) Uani 0.198(11) d PD 2
H70D H 1.3173(120) 0.2190(105) 0.0780(57) 0.252 Uiso 0.198(11) calc PR 2
H70E H 1.3821(16) 0.1263(80) 0.0946(89) 0.252 Uiso 0.198(11) calc PR 2
H70F H 1.3203(126) 0.1793(178) 0.1234(35) 0.252 Uiso 0.198(11) calc PR 2
C71 C 0.50501(14) -0.2327(2) 0.19234(7) 0.0268(6) Uani 1 d . .
C72 C 0.4582(2) -0.1695(3) 0.22435(8) 0.0434(8) Uani 1 d . .
H72A H 0.4427(9) -0.2254(4) 0.2441(3) 0.065 Uiso 1 calc R .
H72B H 0.4101(6) -0.1333(13) 0.21150(11) 0.065 Uiso 1 calc R .
H72C H 0.4924(4) -0.1102(11) 0.2375(4) 0.065 Uiso 1 calc R .
C73 C 0.4502(2) -0.3264(2) 0.17194(8) 0.0379(7) Uani 1 d . .
H73A H 0.4336(8) -0.3806(9) 0.19194(11) 0.057 Uiso 1 calc R .
H73B H 0.4795(4) -0.3679(10) 0.1524(4) 0.057 Uiso 1 calc R .
H73C H 0.4028(5) -0.2898(3) 0.1585(4) 0.057 Uiso 1 calc R .
C74 C 0.5799(2) -0.2936(2) 0.21308(8) 0.0352(7) Uani 1 d . .
H74A H 0.5627(2) -0.3501(10) 0.2322(4) 0.053 Uiso 1 calc R .
H74B H 0.6145(5) -0.2361(3) 0.2269(4) 0.053 Uiso 1 calc R .
H74C H 0.6094(6) -0.3330(12) 0.19314(10) 0.053 Uiso 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 C26 117.7(2) . . ?
C2 O2 C7 115.1(2) . . ?
C9 O3 C8 112.8(2) . . ?
C10 O4 C15 118.2(2) . . ?
C17 O5 C16 114.0(2) . . ?
C19 O6 C18 118.5(2) . . ?
C20 O7 C25 117.5(2) . . ?
O1 C1 C6 125.2(2) . . ?
O1 C1 C2 115.7(2) . . ?
C6 C1 C2 119.1(2) . . ?
C3 C2 O2 119.1(2) . . ?
C3 C2 C1 120.0(2) . . ?
O2 C2 C1 120.8(2) . . ?
C2 C3 C4 120.7(2) . . ?
C5 C4 C3 119.2(2) . . ?
C4 C5 C6 120.9(2) . . ?
C5 C6 C1 120.1(2) . . ?
O2 C7 C8 108.0(2) . . ?
O3 C8 C7 108.4(2) . . ?
C14 C9 O3 120.2(2) . . ?
C14 C9 C10 120.8(2) . . ?
O3 C9 C10 118.9(2) . . ?
C11 C10 O4 126.2(2) . . ?
C11 C10 C9 118.8(2) . . ?
O4 C10 C9 115.0(2) . . ?
C10 C11 C12 120.0(2) . . ?
C13 C12 C11 122.2(2) . . ?
C12 C13 C14 116.7(2) . . ?
C12 C13 C27 123.6(2) . . ?
C14 C13 C27 119.7(2) . . ?
C9 C14 C13 121.5(2) . . ?
O4 C15 C16 107.5(2) . . ?
O5 C16 C15 110.2(2) . . ?
O5 C17 C18 108.1(2) . . ?
O6 C18 C17 105.5(2) . . ?
O6 C19 C24 126.0(2) . . ?
O6 C19 C20 115.1(2) . . ?
C24 C19 C20 119.0(2) . . ?
O7 C20 C21 125.6(2) . . ?
O7 C20 C19 114.7(2) . . ?
C21 C20 C19 119.7(2) . . ?
C20 C21 C22 121.9(2) . . ?
C23 C22 C21 117.1(2) . . ?
C23 C22 C31 124.1(2) . . ?
C21 C22 C31 118.8(2) . . ?
C22 C23 C24 121.7(2) . . ?
C19 C24 C23 120.6(2) . . ?
O7 C25 C26 107.3(2) . . ?
O1 C26 C25 107.6(2) . . ?
C28 C27 C13 112.3(2) . . ?
C28 C27 C29 108.2(2) . . ?
C13 C27 C29 109.9(2) . . ?
C28 C27 C30 108.2(2) . . ?
C13 C27 C30 109.2(2) . . ?
C29 C27 C30 109.0(2) . . ?
C32 C31 C33 108.9(2) . . ?
C32 C31 C34 109.1(2) . . ?
C33 C31 C34 107.9(2) . . ?
C32 C31 C22 110.0(2) . . ?
C33 C31 C22 111.8(2) . . ?
C34 C31 C22 109.1(2) . . ?
C41 O8 C66 116.6(2) . . ?
C42 O9 C47 117.4(2) . . ?
C49 O10 C48 117.0(2) . . ?
C50 O11 C55 112.8(2) . . ?
C56 O12 C57 113.1(2) . . ?
C59 O13 C58 118.6(2) . . ?
C60 O14 C65 113.2(2) . . ?
C46 C41 O8 118.9(2) . . ?
C46 C41 C42 119.7(2) . . ?
O8 C41 C42 121.3(2) . . ?
O9 C42 C43 125.2(2) . . ?
O9 C42 C41 115.7(2) . . ?
C43 C42 C41 119.2(2) . . ?
C42 C43 C44 120.2(2) . . ?
C45 C44 C43 120.8(2) . . ?
C44 C45 C46 119.0(2) . . ?
C41 C46 C45 121.2(2) . . ?
O9 C47 C48 108.6(2) . . ?
O10 C48 C47 108.4(2) . . ?
O10 C49 C50 116.0(2) . . ?
O10 C49 C54 125.0(2) . . ?
C50 C49 C54 119.0(2) . . ?
C51 C50 C49 119.7(2) . . ?
C51 C50 O11 119.7(2) . . ?
C49 C50 O11 120.5(2) . . ?
C50 C51 C52 120.8(2) . . ?
C51 C52 C53 121.2(2) . . ?
C52 C53 C54 117.5(2) . . ?
C52 C53 C67 120.5(2) . . ?
C54 C53 C67 121.9(2) . . ?
C53 C54 C49 121.8(2) . . ?
O11 C55 C56 108.0(2) . . ?
O12 C56 C55 106.2(2) . . ?
O12 C57 C58 107.4(2) . . ?
O13 C58 C57 106.5(2) . . ?
O13 C59 C64 126.3(2) . . ?
O13 C59 C60 114.9(2) . . ?
C64 C59 C60 118.8(2) . . ?
C61 C60 O14 120.4(2) . . ?
C61 C60 C59 120.4(2) . . ?
O14 C60 C59 119.2(2) . . ?
C60 C61 C62 121.8(2) . . ?
C63 C62 C61 116.8(2) . . ?
C63 C62 C71 123.1(2) . . ?
C61 C62 C71 120.0(2) . . ?
C62 C63 C64 122.2(2) . . ?
C59 C64 C63 119.9(2) . . ?
O14 C65 C66 108.1(2) . . ?
O8 C66 C65 108.0(2) . . ?
C70 C67 C69 110.0(3) . . ?
C68A C67 C53 119.5(8) . . ?
C70 C67 C53 113.4(3) . . ?
C69 C67 C53 108.2(3) . . ?
C70 C67 C68 107.9(3) . . ?
C69 C67 C68 109.0(3) . . ?
C53 C67 C68 108.3(3) . . ?
C68A C67 C69A 105.4(14) . . ?
C53 C67 C69A 108.8(7) . . ?
C68A C67 C70A 108.3(14) . . ?
C53 C67 C70A 109.1(8) . . ?
C69A C67 C70A 104.8(14) . . ?
C73 C71 C74 108.1(2) . . ?
C73 C71 C62 112.0(2) . . ?
C74 C71 C62 109.7(2) . . ?
C73 C71 C72 108.9(2) . . ?
C74 C71 C72 109.3(2) . . ?
C62 C71 C72 108.8(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
O1 C1 1.367(3) . ?
O1 C26 1.431(3) . ?
O2 C2 1.383(3) . ?
O2 C7 1.435(3) . ?
O3 C9 1.387(3) . ?
O3 C8 1.441(3) . ?
O4 C10 1.375(3) . ?
O4 C15 1.426(3) . ?
O5 C17 1.408(3) . ?
O5 C16 1.430(3) . ?
O6 C19 1.374(3) . ?
O6 C18 1.419(3) . ?
O7 C20 1.368(3) . ?
O7 C25 1.428(3) . ?
C1 C6 1.387(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.380(3) . ?
C5 C6 1.380(3) . ?
C7 C8 1.497(3) . ?
C9 C14 1.372(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.375(3) . ?
C11 C12 1.392(4) . ?
C12 C13 1.386(3) . ?
C13 C14 1.402(3) . ?
C13 C27 1.534(3) . ?
C15 C16 1.503(3) . ?
C17 C18 1.499(3) . ?
C19 C24 1.376(3) . ?
C19 C20 1.402(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.405(3) . ?
C22 C23 1.379(3) . ?
C22 C31 1.536(3) . ?
C23 C24 1.395(3) . ?
C25 C26 1.489(3) . ?
C27 C28 1.521(3) . ?
C27 C29 1.535(3) . ?
C27 C30 1.539(3) . ?
C31 C32 1.530(4) . ?
C31 C33 1.532(3) . ?
C31 C34 1.534(3) . ?
O8 C41 1.377(3) . ?
O8 C66 1.433(3) . ?
O9 C42 1.374(3) . ?
O9 C47 1.430(3) . ?
O10 C49 1.367(3) . ?
O10 C48 1.433(3) . ?
O11 C50 1.394(3) . ?
O11 C55 1.432(3) . ?
O12 C56 1.417(3) . ?
O12 C57 1.426(3) . ?
O13 C59 1.371(3) . ?
O13 C58 1.419(3) . ?
O14 C60 1.384(3) . ?
O14 C65 1.446(3) . ?
C41 C46 1.374(3) . ?
C41 C42 1.406(3) . ?
C42 C43 1.381(3) . ?
C43 C44 1.385(3) . ?
C44 C45 1.380(4) . ?
C45 C46 1.383(4) . ?
C47 C48 1.490(3) . ?
C49 C50 1.392(3) . ?
C49 C54 1.394(3) . ?
C50 C51 1.373(3) . ?
C51 C52 1.385(3) . ?
C52 C53 1.386(3) . ?
C53 C54 1.393(3) . ?
C53 C67 1.533(3) . ?
C55 C56 1.499(3) . ?
C57 C58 1.503(4) . ?
C59 C64 1.377(3) . ?
C59 C60 1.401(3) . ?
C60 C61 1.367(3) . ?
C61 C62 1.399(3) . ?
C62 C63 1.385(3) . ?
C62 C71 1.534(3) . ?
C63 C64 1.390(3) . ?
C65 C66 1.488(3) . ?
C67 C68A 1.47(2) . ?
C67 C70 1.501(5) . ?
C67 C69 1.515(5) . ?
C67 C68 1.536(5) . ?
C67 C69A 1.55(2) . ?
C67 C70A 1.56(2) . ?
C71 C73 1.519(3) . ?
C71 C74 1.527(3) . ?
C71 C72 1.537(3) . ?
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 O2 -1.7(3) . . . . ?
C1 C2 O2 C7 71.6(3) . . . . ?
C2 O2 C7 C8 158.2(2) . . . . ?
O2 C7 C8 O3 -69.1(2) . . . . ?
C7 C8 O3 C9 -162.9(2) . . . . ?
C8 O3 C9 C10 80.6(2) . . . . ?
O3 C9 C10 O4 -3.2(3) . . . . ?
C9 C10 O4 C15 172.6(2) . . . . ?
C10 O4 C15 C16 167.4(2) . . . . ?
O4 C15 C16 O5 -68.9(2) . . . . ?
C15 C16 O5 C17 112.7(2) . . . . ?
C16 O5 C17 C18 -172.0(2) . . . . ?
O5 C17 C18 O6 -179.9(2) . . . . ?
C17 C18 O6 C19 -175.4(2) . . . . ?
C18 O6 C19 C20 165.7(2) . . . . ?
O6 C19 C20 O7 -1.4(3) . . . . ?
C19 C20 O7 C25 -172.4(2) . . . . ?
C20 O7 C25 C26 176.3(2) . . . . ?
O7 C25 C26 O1 -67.0(2) . . . . ?
O8 C41 C42 O9 1.1(3) . . . . ?
C41 C42 O9 C47 178.2(2) . . . . ?
C42 O9 C47 C48 174.5(2) . . . . ?
O9 C47 C48 O10 70.9(2) . . . . ?
C47 C48 O10 C49 172.0(2) . . . . ?
C48 O10 C49 C50 -175.8(2) . . . . ?
O10 C49 C50 O11 1.5(3) . . . . ?
C49 C50 O11 C55 -81.0(3) . . . . ?
C50 O11 C55 C56 -175.9(2) . . . . ?
O11 C55 C56 O12 170.2(2) . . . . ?
C55 C56 O12 C57 173.5(2) . . . . ?
C56 O12 C57 C58 -176.0(2) . . . . ?
O12 C57 C58 O13 68.7(3) . . . . ?
C57 C58 O13 C59 -159.0(2) . . . . ?
C58 O13 C59 C60 164.5(2) . . . . ?
O13 C59 C60 O14 -1.5(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134744
