#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/49/7204903.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_7204903
loop_
_publ_author_name
'Danil de Namor, Angela F.'
'Kowalska, Dorota'
'Castellano, Eduardo E.'
'Piro, Oscar E.'
'Sueros Velarde, Felix J.'
'Villanueva Salas, Jose'
_publ_contact_author
;
Angela F. Danil de Namor
Laboratory of Thermochemistry
Department of Chemistry
University of Surrey
Guildford, Surrey, GU2 5XH
England
;
_publ_section_title
;
 Lower rim calix(4)arene ketone derivatives and their interaction with
 alkali metal cations. Structural and thermodynamic (solution and
 complexation) characterisation of the tetraphenyl ketone derivative
 and its sodium complex
;
_journal_issue                   18
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              4010
_journal_paper_doi               10.1039/b104355m
_journal_volume                  3
_journal_year                    2001
_chemical_formula_sum            'C76 H80 O8'
_chemical_formula_weight         1121.40
_chemical_name_systematic
;
5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra(benzoyl)methoxy 
calix(4)arene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 115.49(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.487(4)
_cell_length_b                   24.884(2)
_cell_length_c                   20.322(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      51.47
_cell_measurement_theta_min      17.92
_cell_volume                     13460(4)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'SDP (Frenz, 1983)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10614
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.554
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00006(1)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_obs          0.0763
_refine_ls_shift/esd_max         0.316
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[σ²(Fo²)+(0.0785P)²+52.0875P] where P=3D(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2902
_refine_ls_wR_factor_obs         0.1735
_reflns_number_observed          3723
_reflns_number_total             9986
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            program.txt
_cod_data_source_block           s93
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0785P)^2^+52.0875P] where
P=3D(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=3D1/[\s^2^(Fo^2^)+(0.0785P)^2^+52.0875P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        13460(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7204903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O11 O 0.2276(2) 0.4464(2) 0.0143(2) 0.0663(12) Uani 1 d . .
O12 O 0.1447(2) 0.4380(2) -0.1147(3) 0.0819(15) Uani 1 d . .
C11 C 0.26759(13) 0.4813(2) 0.0481(2) 0.063(2) Uani 1 d G .
C12 C 0.3159(2) 0.46293(14) 0.0912(2) 0.066(2) Uani 1 d G .
C13 C 0.35564(12) 0.4991(2) 0.1192(2) 0.078(2) Uani 1 d G .
H13 H 0.38798(13) 0.4868(3) 0.1480(3) 0.150(5) Uiso 1 calc R .
C14 C 0.34703(14) 0.5536(2) 0.1041(2) 0.072(2) Uani 1 d G .
C15 C 0.2987(2) 0.57197(14) 0.0610(2) 0.068(2) Uani 1 d G .
H15 H 0.2929(2) 0.60844(14) 0.0509(3) 0.150(5) Uiso 1 calc R .
C16 C 0.25898(12) 0.5358(2) 0.0330(2) 0.062(2) Uani 1 d G .
C17 C 0.3918(3) 0.5927(4) 0.1286(5) 0.099(3) Uani 1 d . .
C18 C 0.4081(6) 0.6003(8) 0.0711(8) 0.301(13) Uani 1 d . .
H18A H 0.3799(9) 0.5963(41) 0.0245(8) 0.247(12) Uiso 1 calc R .
H18B H 0.4332(27) 0.5741(25) 0.0761(32) 0.247(12) Uiso 1 calc R .
H18C H 0.4220(35) 0.6357(15) 0.0749(35) 0.247(12) Uiso 1 calc R .
C19 C 0.3774(4) 0.6483(5) 0.1448(9) 0.212(7) Uani 1 d . .
H19A H 0.4071(6) 0.6697(14) 0.1684(50) 0.247(12) Uiso 1 calc R .
H19B H 0.3608(33) 0.6448(6) 0.1763(43) 0.247(12) Uiso 1 calc R .
H19C H 0.3551(30) 0.6652(16) 0.1001(9) 0.247(12) Uiso 1 calc R .
C110 C 0.4326(4) 0.5774(5) 0.1981(7) 0.224(8) Uani 1 d . .
H11A H 0.4189(5) 0.5665(38) 0.2312(18) 0.247(12) Uiso 1 calc R .
H11B H 0.4546(21) 0.6075(13) 0.2182(27) 0.247(12) Uiso 1 calc R .
H11C H 0.4510(22) 0.5481(26) 0.1907(10) 0.247(12) Uiso 1 calc R .
C111 C 0.2293(3) 0.4154(3) -0.0435(4) 0.086(2) Uani 1 d . .
H11D H 0.2474(3) 0.3821(3) -0.0245(4) 0.150(5) Uiso 1 calc R .
H11E H 0.2467(3) 0.4352(3) -0.0669(4) 0.150(5) Uiso 1 calc R .
C112 C 0.1764(3) 0.4033(3) -0.0980(4) 0.073(2) Uani 1 d . .
C113 C 0.1626(2) 0.3494(2) -0.1324(3) 0.082(2) Uani 1 d G .
C114 C 0.1131(2) 0.3412(2) -0.1828(3) 0.101(3) Uani 1 d G .
H114 H 0.0900(3) 0.3691(3) -0.1945(5) 0.150(5) Uiso 1 calc R .
C115 C 0.0982(2) 0.2913(3) -0.2157(3) 0.142(4) Uani 1 d G .
H115 H 0.0651(3) 0.2858(4) -0.2494(4) 0.150(5) Uiso 1 calc R .
C116 C 0.1327(4) 0.2495(2) -0.1983(4) 0.168(5) Uani 1 d G .
H116 H 0.1228(5) 0.2161(3) -0.2203(6) 0.150(5) Uiso 1 calc R .
C117 C 0.1822(3) 0.2577(2) -0.1479(5) 0.166(5) Uani 1 d G .
H117 H 0.2053(4) 0.2298(3) -0.1362(7) 0.150(5) Uiso 1 calc R .
C118 C 0.1971(2) 0.3077(3) -0.1150(3) 0.121(3) Uani 1 d G .
H118 H 0.2302(2) 0.3131(4) -0.0813(5) 0.150(5) Uiso 1 calc R .
C12' C 0.2055(2) 0.5578(3) -0.0081(3) 0.067(2) Uani 1 d . .
H12A H 0.1826(2) 0.5281(3) -0.0295(3) 0.150(5) Uiso 1 calc R .
H12B H 0.2042(2) 0.5809(3) -0.0473(3) 0.150(5) Uiso 1 calc R .
O21 O 0.17104(14) 0.5083(2) 0.0933(2) 0.0620(11) Uani 1 d . .
O22 O 0.0896(2) 0.4684(3) 0.1072(3) 0.107(2) Uani 1 d . .
C21 C 0.1770(2) 0.56362(12) 0.0933(2) 0.058(2) Uani 1 d G .
C22 C 0.1883(2) 0.5899(2) 0.0418(2) 0.059(2) Uani 1 d G .
C23 C 0.1923(2) 0.6456(2) 0.0432(2) 0.075(2) Uani 1 d G .
H23 H 0.1999(2) 0.6632(3) 0.0088(3) 0.150(5) Uiso 1 calc R .
C24 C 0.1850(2) 0.67500(12) 0.0961(3) 0.079(2) Uani 1 d G .
C25 C 0.1737(2) 0.6487(2) 0.1475(2) 0.071(2) Uani 1 d G .
H25 H 0.1688(2) 0.6683(2) 0.1828(3) 0.150(5) Uiso 1 calc R .
C26 C 0.16970(15) 0.5930(2) 0.1461(2) 0.058(2) Uani 1 d G .
C27 C 0.1879(5) 0.7374(3) 0.0968(6) 0.122(4) Uani 1 d . .
C28 C 0.2216(8) 0.7559(5) 0.1691(8) 0.312(14) Uani 1 d . .
H28A H 0.2556(8) 0.7468(35) 0.1788(21) 0.247(12) Uiso 1 calc R .
H28B H 0.2129(24) 0.7390(31) 0.2045(10) 0.247(12) Uiso 1 calc R .
H28C H 0.2187(29) 0.7942(7) 0.1718(19) 0.247(12) Uiso 1 calc R .
C29 C 0.2036(7) 0.7600(4) 0.0415(9) 0.235(8) Uani 1 d . .
H29A H 0.2033(38) 0.7986(4) 0.0434(39) 0.247(12) Uiso 1 calc R .
H29B H 0.1807(21) 0.7481(33) -0.0063(10) 0.247(12) Uiso 1 calc R .
H29C H 0.2369(15) 0.7479(32) 0.0519(32) 0.247(12) Uiso 1 calc R .
C210 C 0.1371(6) 0.7592(5) 0.0778(11) 0.268(10) Uani 1 d . .
H21A H 0.1253(16) 0.7464(32) 0.1122(32) 0.247(12) Uiso 1 calc R .
H21B H 0.1146(10) 0.7476(33) 0.0297(22) 0.247(12) Uiso 1 calc R .
H21C H 0.1385(9) 0.7977(5) 0.0792(55) 0.247(12) Uiso 1 calc R .
C211 C 0.1302(2) 0.4857(3) 0.0316(3) 0.074(2) Uani 1 d . .
H21D H 0.1430(2) 0.4572(3) 0.0117(3) 0.150(5) Uiso 1 calc R .
H21E H 0.1162(2) 0.5132(3) -0.0055(3) 0.150(5) Uiso 1 calc R .
C212 C 0.0890(3) 0.4635(3) 0.0483(4) 0.070(2) Uani 1 d . .
C213 C 0.0461(2) 0.4368(2) -0.0114(2) 0.067(2) Uani 1 d G .
C214 C 0.0051(2) 0.4227(2) 0.0017(3) 0.097(3) Uani 1 d G .
H214 H 0.0049(3) 0.4309(4) 0.0462(3) 0.150(5) Uiso 1 calc R .
C215 C -0.0357(2) 0.3964(2) -0.0518(3) 0.118(3) Uani 1 d G .
H215 H -0.0631(2) 0.3869(4) -0.0431(5) 0.150(5) Uiso 1 calc R .
C216 C -0.0354(2) 0.3841(2) -0.1184(3) 0.119(3) Uani 1 d G .
H216 H -0.0627(2) 0.3665(3) -0.1542(4) 0.150(5) Uiso 1 calc R .
C217 C 0.0055(2) 0.3982(3) -0.1315(2) 0.158(5) Uani 1 d G .
H217 H 0.0057(3) 0.3901(4) -0.1761(3) 0.150(5) Uiso 1 calc R .
C218 C 0.0463(2) 0.4246(3) -0.0780(3) 0.121(4) Uani 1 d G .
H218 H 0.0737(2) 0.4340(4) -0.0868(4) 0.150(5) Uiso 1 calc R .
C23' C 0.1642(2) 0.5652(3) 0.2087(3) 0.062(2) Uani 1 d . .
H23A H 0.1424(2) 0.5342(3) 0.1904(3) 0.150(5) Uiso 1 calc R .
H23B H 0.1488(2) 0.5896(3) 0.2303(3) 0.150(5) Uiso 1 calc R .
O31 O 0.18871(14) 0.4541(2) 0.2562(2) 0.0613(12) Uani 1 d . .
O32 O 0.1708(3) 0.3627(3) 0.3072(4) 0.122(2) Uani 1 d . .
C31 C 0.22603(12) 0.49301(14) 0.2830(2) 0.055(2) Uani 1 d G .
C32 C 0.21553(11) 0.5472(2) 0.2668(2) 0.055(2) Uani 1 d G .
C33 C 0.2537(2) 0.58506(12) 0.2959(2) 0.063(2) Uani 1 d G .
H33 H 0.2467(2) 0.62130(12) 0.2851(3) 0.150(5) Uiso 1 calc R .
C34 C 0.30234(13) 0.5688(2) 0.3412(2) 0.063(2) Uani 1 d G .
C35 C 0.31284(11) 0.5146(2) 0.3573(2) 0.065(2) Uani 1 d G .
H35 H 0.34540(12) 0.5038(2) 0.3876(3) 0.150(5) Uiso 1 calc R .
C36 C 0.27469(15) 0.47675(12) 0.3282(2) 0.059(2) Uani 1 d G .
C37 C 0.3452(3) 0.6103(3) 0.3754(4) 0.082(2) Uani 1 d . .
C38 C 0.3311(4) 0.6643(4) 0.3419(8) 0.213(8) Uani 1 d . .
H38A H 0.3591(13) 0.6882(11) 0.3638(40) 0.247(12) Uiso 1 calc R .
H38B H 0.3033(25) 0.6778(17) 0.3496(46) 0.247(12) Uiso 1 calc R .
H38C H 0.3216(35) 0.6618(8) 0.2905(13) 0.247(12) Uiso 1 calc R .
C39 C 0.3619(4) 0.6135(5) 0.4574(5) 0.166(5) Uani 1 d . .
H39A H 0.3907(23) 0.6365(31) 0.4788(9) 0.247(12) Uiso 1 calc R .
H39B H 0.3705(34) 0.5782(8) 0.4781(9) 0.247(12) Uiso 1 calc R .
H39C H 0.3351(14) 0.6277(35) 0.4669(5) 0.247(12) Uiso 1 calc R .
C310 C 0.3912(4) 0.5915(5) 0.3672(7) 0.177(6) Uani 1 d . .
H31A H 0.4046(21) 0.5601(23) 0.3965(41) 0.247(12) Uiso 1 calc R .
H31B H 0.4161(15) 0.6195(15) 0.3828(51) 0.247(12) Uiso 1 calc R .
H31C H 0.3821(8) 0.5831(37) 0.3170(10) 0.247(12) Uiso 1 calc R .
C311 C 0.1509(3) 0.4552(3) 0.2818(4) 0.072(2) Uani 1 d . .
H31D H 0.1195(3) 0.4676(3) 0.2432(4) 0.150(5) Uiso 1 calc R .
H31E H 0.1605(3) 0.4799(3) 0.3224(4) 0.150(5) Uiso 1 calc R .
C312 C 0.1438(3) 0.4001(4) 0.3056(4) 0.085(2) Uani 1 d . .
C313 C 0.10219(13) 0.3921(2) 0.3265(2) 0.110(3) Uani 1 d G .
C314 C 0.0902(2) 0.3397(2) 0.3365(2) 0.173(5) Uani 1 d G .
H314 H 0.1095(2) 0.3113(2) 0.3331(3) 0.150(5) Uiso 1 calc R .
C315 C 0.0492(2) 0.3297(3) 0.3515(3) 0.237(10) Uani 1 d G .
H315 H 0.0411(2) 0.2946(3) 0.3582(3) 0.150(5) Uiso 1 calc R .
C316 C 0.0203(2) 0.3722(3) 0.3566(2) 0.222(9) Uani 1 d G .
H316 H -0.0072(2) 0.3655(3) 0.3666(3) 0.150(5) Uiso 1 calc R .
C317 C 0.03228(15) 0.4246(3) 0.3466(2) 0.182(6) Uani 1 d G .
H317 H 0.0129(2) 0.4531(3) 0.3500(3) 0.150(5) Uiso 1 calc R .
C318 C 0.07325(13) 0.4346(2) 0.3316(2) 0.126(4) Uani 1 d G .
H318 H 0.0813(2) 0.4697(2) 0.3249(3) 0.150(5) Uiso 1 calc R .
C34' C 0.28829(10) 0.4169(2) 0.3383(2) 0.067(2) Uani 1 d G .
H34A H 0.25791(10) 0.3955(2) 0.31643(14) 0.150(5) Uiso 1 calc R .
H34B H 0.30479(11) 0.4085(3) 0.3899(2) 0.150(5) Uiso 1 calc R .
O41 O 0.25879(11) 0.40897(14) 0.1772(2) 0.0758(14) Uani 1 d G .
O42 O 0.2229(2) 0.3321(2) 0.0720(2) 0.136(3) Uani 1 d G .
C41 C 0.30835(11) 0.4033(2) 0.2271(2) 0.062(2) Uani 1 d G .
C42 C 0.32376(13) 0.4027(2) 0.3021(2) 0.063(2) Uani 1 d G .
C43 C 0.37451(15) 0.3984(2) 0.34898(15) 0.068(2) Uani 1 d G .
H43 H 0.3848(2) 0.3980(3) 0.3991(2) 0.150(5) Uiso 1 calc R .
C44 C 0.40985(11) 0.3945(2) 0.3209(2) 0.068(2) Uani 1 d G .
C45 C 0.39444(14) 0.3951(2) 0.2459(2) 0.072(2) Uani 1 d G .
H45 H 0.4181(2) 0.3925(3) 0.2272(3) 0.150(5) Uiso 1 calc R .
C46 C 0.3437(2) 0.3994(2) 0.1990(2) 0.067(2) Uani 1 d G .
C47 C 0.4660(3) 0.3893(4) 0.3723(5) 0.099(3) Uani 1 d . .
C48 C 0.4765(4) 0.3687(8) 0.4425(6) 0.274(12) Uani 1 d . .
H48A H 0.5080(20) 0.3498(36) 0.4613(24) 0.247(12) Uiso 1 calc R .
H48B H 0.4503(20) 0.3445(31) 0.4391(10) 0.247(12) Uiso 1 calc R .
H48C H 0.4785(36) 0.3978(9) 0.4746(15) 0.247(12) Uiso 1 calc R .
C49 C 0.4918(5) 0.3529(11) 0.3470(8) 0.384(20) Uani 1 d . .
H49A H 0.4876(31) 0.3170(11) 0.3607(47) 0.247(12) Uiso 1 calc R .
H49B H 0.5269(9) 0.3619(26) 0.3681(45) 0.247(12) Uiso 1 calc R .
H49C H 0.4784(27) 0.3552(32) 0.2948(10) 0.247(12) Uiso 1 calc R .
C410 C 0.4895(5) 0.4370(7) 0.3772(14) 0.492(28) Uani 1 d . .
H41A H 0.4768(29) 0.4536(21) 0.3300(16) 0.247(12) Uiso 1 calc R .
H41B H 0.5250(7) 0.4310(8) 0.3947(58) 0.247(12) Uiso 1 calc R .
H41C H 0.4835(32) 0.4602(16) 0.4104(43) 0.247(12) Uiso 1 calc R .
C411 C 0.2214(3) 0.3724(3) 0.1761(4) 0.091(3) Uani 1 d . .
H41D H 0.1947(3) 0.3925(3) 0.1806(4) 0.150(5) Uiso 1 calc R .
H41E H 0.2361(3) 0.3487(3) 0.2178(4) 0.150(5) Uiso 1 calc R .
C412 C 0.1994(3) 0.3392(3) 0.1077(4) 0.088(2) Uani 1 d . .
C413 C 0.1500(2) 0.3153(2) 0.0875(4) 0.097(3) Uani 1 d G .
C414 C 0.1246(3) 0.2948(3) 0.0174(3) 0.160(5) Uani 1 d G .
H414 H 0.1393(5) 0.2962(4) -0.0149(5) 0.150(5) Uiso 1 calc R .
C415 C 0.0773(3) 0.2722(3) -0.0044(4) 0.193(8) Uani 1 d G .
H415 H 0.0603(4) 0.2584(4) -0.0513(4) 0.150(5) Uiso 1 calc R .
C416 C 0.0553(2) 0.2700(3) 0.0439(6) 0.192(8) Uani 1 d G .
H416 H 0.0236(2) 0.2549(4) 0.0293(8) 0.150(5) Uiso 1 calc R .
C417 C 0.0807(3) 0.2905(3) 0.1140(5) 0.185(6) Uani 1 d G .
H417 H 0.0660(4) 0.2891(5) 0.1463(7) 0.150(5) Uiso 1 calc R .
C418 C 0.1280(3) 0.3132(3) 0.1358(3) 0.136(4) Uani 1 d G .
H418 H 0.1450(4) 0.3269(4) 0.1827(4) 0.150(5) Uiso 1 calc R .
C41' C 0.3265(3) 0.4043(3) 0.1169(3) 0.076(2) Uani 1 d . .
H41F H 0.2963(3) 0.3831(3) 0.0918(3) 0.150(5) Uiso 1 calc R .
H41G H 0.3523(3) 0.3899(3) 0.1043(3) 0.150(5) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
C11 O11 C111 115.0(5) . . ?
O11 C11 C12 122.0(3) . . ?
O11 C11 C16 117.8(3) . . ?
C12 C11 C16 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C41' 122.0(4) . . ?
C13 C12 C41' 117.6(4) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C17 119.7(5) . . ?
C15 C14 C17 120.0(5) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C12' 118.6(4) . . ?
C11 C16 C12' 121.1(4) . . ?
C18 C17 C110 113.1(11) . . ?
C18 C17 C19 105.9(11) . . ?
C110 C17 C19 102.6(10) . . ?
C18 C17 C14 110.9(8) . . ?
C110 C17 C14 112.5(7) . . ?
C19 C17 C14 111.3(8) . . ?
O11 C111 C112 108.7(6) . . ?
O12 C112 C113 119.4(6) . . ?
O12 C112 C111 119.6(7) . . ?
C113 C112 C111 121.0(7) . . ?
C114 C113 C118 120.0 . . ?
C114 C113 C112 117.9(5) . . ?
C118 C113 C112 122.1(5) . . ?
C115 C114 C113 120.0 . . ?
C116 C115 C114 120.0 . . ?
C117 C116 C115 120.0 . . ?
C118 C117 C116 120.0 . . ?
C117 C118 C113 120.0 . . ?
C16 C12' C22 112.4(4) . . ?
C21 O21 C211 116.7(4) . . ?
O21 C21 C22 122.6(4) . . ?
O21 C21 C26 117.4(4) . . ?
C22 C21 C26 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 C12' 120.3(4) . . ?
C23 C22 C12' 118.8(4) . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C27 120.4(5) . . ?
C25 C24 C27 119.6(5) . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 C23' 118.5(4) . . ?
C21 C26 C23' 121.0(4) . . ?
C28 C27 C210 108.9(13) . . ?
C28 C27 C29 110.0(13) . . ?
C210 C27 C29 105.8(11) . . ?
C28 C27 C24 109.7(8) . . ?
C210 C27 C24 108.6(9) . . ?
C29 C27 C24 113.7(8) . . ?
O21 C211 C212 113.9(5) . . ?
O22 C212 C213 120.2(7) . . ?
O22 C212 C211 121.7(6) . . ?
C213 C212 C211 118.0(6) . . ?
C214 C213 C218 120.0 . . ?
C214 C213 C212 117.6(4) . . ?
C218 C213 C212 122.4(4) . . ?
C213 C214 C215 120.0 . . ?
C216 C215 C214 120.0 . . ?
C215 C216 C217 120.0 . . ?
C218 C217 C216 120.0 . . ?
C217 C218 C213 120.0 . . ?
C26 C23' C32 110.7(4) . . ?
C31 O31 C311 117.3(4) . . ?
O31 C31 C32 121.6(3) . . ?
O31 C31 C36 118.4(3) . . ?
C32 C31 C36 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C23' 118.7(4) . . ?
C31 C32 C23' 120.8(4) . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C37 120.9(4) . . ?
C35 C34 C37 119.1(4) . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 C34' 119.0(3) . . ?
C31 C36 C34' 120.5(3) . . ?
C38 C37 C310 108.5(9) . . ?
C38 C37 C39 110.6(9) . . ?
C310 C37 C39 104.7(8) . . ?
C38 C37 C34 112.6(6) . . ?
C310 C37 C34 110.0(7) . . ?
C39 C37 C34 110.1(6) . . ?
O31 C311 C312 110.0(6) . . ?
O32 C312 C313 120.3(8) . . ?
O32 C312 C311 122.0(8) . . ?
C313 C312 C311 117.7(8) . . ?
C314 C313 C318 120.0 . . ?
C314 C313 C312 117.7(4) . . ?
C318 C313 C312 122.2(4) . . ?
C315 C314 C313 120.0 . . ?
C314 C315 C316 120.0 . . ?
C315 C316 C317 120.0 . . ?
C318 C317 C316 120.0 . . ?
C317 C318 C313 120.0 . . ?
C36 C34' C42 110.3(3) . . ?
C41 O41 C411 121.0(4) . . ?
O41 C41 C42 123.3(3) . . ?
O41 C41 C46 116.7(3) . . ?
C42 C41 C46 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C34' 123.2(3) . . ?
C43 C42 C34' 116.0(3) . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C47 120.3(5) . . ?
C45 C44 C47 119.7(5) . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C41' 120.6(4) . . ?
C41 C46 C41' 119.3(4) . . ?
C410 C47 C48 111.0(14) . . ?
C410 C47 C49 104.3(14) . . ?
C48 C47 C49 102.4(12) . . ?
C410 C47 C44 110.1(9) . . ?
C48 C47 C44 114.9(8) . . ?
C49 C47 C44 113.4(9) . . ?
O41 C411 C412 113.0(7) . . ?
O42 C412 C413 122.0(7) . . ?
O42 C412 C411 120.2(7) . . ?
C413 C412 C411 117.7(7) . . ?
C414 C413 C418 120.0 . . ?
C414 C413 C412 118.0(6) . . ?
C418 C413 C412 122.0(6) . . ?
C413 C414 C415 120.0 . . ?
C416 C415 C414 120.0 . . ?
C417 C416 C415 120.0 . . ?
C418 C417 C416 120.0 . . ?
C417 C418 C413 120.0 . . ?
C46 C41' C12 111.8(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
O11 C11 1.386(5) . ?
O11 C111 1.425(7) . ?
O12 C112 1.211(8) . ?
C11 C12 1.39 . ?
C11 C16 1.39 . ?
C12 C13 1.39 . ?
C12 C41' 1.536(7) . ?
C13 C14 1.39 . ?
C14 C15 1.39 . ?
C14 C17 1.539(8) . ?
C15 C16 1.39 . ?
C16 C12' 1.533(6) . ?
C17 C18 1.454(13) . ?
C17 C110 1.458(12) . ?
C17 C19 1.524(14) . ?
C111 C112 1.505(9) . ?
C112 C113 1.485(8) . ?
C113 C114 1.39 . ?
C113 C118 1.39 . ?
C114 C115 1.39 . ?
C115 C116 1.39 . ?
C116 C117 1.39 . ?
C117 C118 1.39 . ?
C12' C22 1.538(7) . ?
O21 C21 1.388(5) . ?
O21 C211 1.428(7) . ?
O22 C212 1.196(7) . ?
C21 C22 1.39 . ?
C21 C26 1.39 . ?
C22 C23 1.39 . ?
C23 C24 1.39 . ?
C24 C25 1.39 . ?
C24 C27 1.555(9) . ?
C25 C26 1.39 . ?
C26 C23' 1.517(7) . ?
C27 C28 1.449(14) . ?
C27 C210 1.48(2) . ?
C27 C29 1.497(14) . ?
C211 C212 1.499(9) . ?
C212 C213 1.482(7) . ?
C213 C214 1.39 . ?
C213 C218 1.39 . ?
C214 C215 1.39 . ?
C215 C216 1.39 . ?
C216 C217 1.39 . ?
C217 C218 1.39 . ?
C23' C32 1.532(6) . ?
O31 C31 1.388(5) . ?
O31 C311 1.419(7) . ?
O32 C312 1.216(9) . ?
C31 C32 1.39 . ?
C31 C36 1.39 . ?
C32 C33 1.39 . ?
C33 C34 1.39 . ?
C34 C35 1.39 . ?
C34 C37 1.547(7) . ?
C35 C36 1.39 . ?
C36 C34' 1.533(6) . ?
C37 C38 1.482(11) . ?
C37 C310 1.511(12) . ?
C37 C39 1.522(11) . ?
C311 C312 1.496(10) . ?
C312 C313 1.476(9) . ?
C313 C314 1.39 . ?
C313 C318 1.39 . ?
C314 C315 1.39 . ?
C315 C316 1.39 . ?
C316 C317 1.39 . ?
C317 C318 1.39 . ?
C34' C42 1.556(5) . ?
O41 C41 1.382(4) . ?
O41 C411 1.421(8) . ?
O42 C412 1.213(9) . ?
C41 C42 1.39 . ?
C41 C46 1.39 . ?
C42 C43 1.39 . ?
C43 C44 1.39 . ?
C44 C45 1.39 . ?
C44 C47 1.535(8) . ?
C45 C46 1.39 . ?
C46 C41' 1.526(7) . ?
C47 C410 1.358(15) . ?
C47 C48 1.420(13) . ?
C47 C49 1.42(2) . ?
C411 C412 1.503(10) . ?
C412 C413 1.459(10) . ?
C413 C414 1.39 . ?
C413 C418 1.39 . ?
C414 C415 1.39 . ?
C415 C416 1.39 . ?
C416 C417 1.39 . ?
C417 C418 1.39 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21149114
