#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:57:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178413 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/34/4023441.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_4023441
loop_
_publ_author_name
'Carlo Bonini'
'Lucia Chiummiento'
'Maria Funicello'
'Maria Teresa Lopardo'
'Paolo Lupattelli'
'Alessandro Laurita'
'Andrea Cornia'
_publ_contact_author_address
;Department of Chemistry
Universita degli Studi della Basilicata
Via N. Sauro n. 85
85100 Potenza
Italy
;
_publ_contact_author_email       carlo.bonini@unibas.it
_publ_contact_author_fax         '+39 0971 202223'
_publ_contact_author_name        'Prof. Carlo Cesare Bonini'
_publ_contact_author_phone       '+39 0971 202209'
_publ_section_title
;
 Novel Chiral Calix[4]arenes by Direct Asymmetric Epoxidation Reaction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4233
_journal_page_last               4236
_journal_paper_doi               10.1021/jo800301m
_journal_volume                  73
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_compound_source        synthesis
_chemical_formula_iupac          'C56 H60 O6'
_chemical_formula_moiety         'C56 H60 O6'
_chemical_formula_sum            'C56 H60 O6'
_chemical_formula_weight         829.04
_chemical_melting_point          423
_chemical_name_common
'trans,trans 1,3-bis-styrylepoxycalix[4]arene'
_chemical_name_systematic
5,17-bis-[(2R,3R)-3-phenyl-2-oxiranyl)-25,26,27,28-tetrapropyloxycalix[4]arene
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 95.8354(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.7719(3)
_cell_length_b                   9.74588(16)
_cell_length_c                   18.1938(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.1514
_cell_measurement_theta_min      4.0157
_cell_volume                     4546.05(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WINGX v1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
  1 omega  -30.00   20.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       -9.8862  -75.0000  120.0000    0.0000    0.0000 50

  2 omega  -33.00   13.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       -9.8862  -45.0000    0.0000    0.0000    0.0000 46

  3 omega  -79.00  -33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       -9.8862  -45.0000    0.0000    0.0000    0.0000 46

  4 omega   36.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       12.9962   45.0000  120.0000    0.0000    0.0000 46

  5 omega  -10.00   36.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       12.9962  -45.0000  120.0000    0.0000    0.0000 46

  6 omega -158.00 -112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -89.0000  -48.0000  220.0000    0.0000    0.0000 46

  7 omega -113.00  -66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -89.0000  -38.0000  254.0000    0.0000    0.0000 47

  8 omega -162.00 -105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -89.0000 -163.0000  319.0000    0.0000    0.0000 57

  9 omega -109.00  -59.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -89.0000  -75.0000  240.0000    0.0000    0.0000 50

 10 omega -158.00 -112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -89.0000  -45.0000  120.0000    0.0000    0.0000 46

 11 omega  -68.00  -18.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -89.0000   75.0000    0.0000    0.0000    0.0000 50

 12 omega  -66.00  -20.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -89.0000   45.0000    0.0000    0.0000    0.0000 46

 13 omega -158.00 -112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -89.0000  -45.0000  240.0000    0.0000    0.0000 46

 14 omega   31.00   77.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      100.0000  -45.0000  120.0000    0.0000    0.0000 46

 15 omega   77.00  125.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      100.0000 -132.0000   52.0000    0.0000    0.0000 48

 16 omega   77.00  123.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      100.0000  -45.0000  240.0000    0.0000    0.0000 46

 17 omega   73.00  119.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      100.0000 -120.0000  223.0000    0.0000    0.0000 46

 18 omega  123.00  169.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      100.0000   45.0000    0.0000    0.0000    0.0000 46

 19 omega   29.00   79.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      100.0000  -75.0000  120.0000    0.0000    0.0000 50
;
_diffrn_measurement_device_type  'XcaliburPX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_UB_11      0.0568751332
_diffrn_orient_matrix_UB_12      0.0073615316
_diffrn_orient_matrix_UB_13      -0.0191776128
_diffrn_orient_matrix_UB_21      0.0031337975
_diffrn_orient_matrix_UB_22      -0.1580903007
_diffrn_orient_matrix_UB_23      0.0006598721
_diffrn_orient_matrix_UB_31      -0.0193894806
_diffrn_orient_matrix_UB_32      -0.0030228385
_diffrn_orient_matrix_UB_33      -0.0829194542
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13792
_diffrn_reflns_theta_full        72.30
_diffrn_reflns_theta_max         72.30
_diffrn_reflns_theta_min         4.02
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_type              'XcaliburPX Ultra'
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_recrystallization_method n-esano
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7299
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0673P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                6219
_reflns_number_total             7299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800301m-File001.cif
_cod_data_source_block           cornian3
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4023441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
C1 C 1.06863(7) 0.2853(2) 0.40127(10) 0.0320(5) Uani 1 1 d . . .
C2 C 1.10214(7) 0.3549(2) 0.45387(10) 0.0343(5) Uani 1 1 d . . .
C3 C 1.09427(8) 0.4942(2) 0.46372(11) 0.0377(5) Uani 1 1 d . . .
H3 H 1.1174 0.5441 0.4979 0.0396(17) Uiso 1 1 calc R . .
C4 C 1.05293(8) 0.5615(3) 0.42424(11) 0.0413(5) Uani 1 1 d . . .
H4 H 1.0481 0.6571 0.4310 0.0396(17) Uiso 1 1 calc R . .
C5 C 1.01869(8) 0.4892(3) 0.37494(10) 0.0378(5) Uani 1 1 d . . .
H5 H 0.9897 0.5352 0.3496 0.0396(17) Uiso 1 1 calc R . .
C6 C 1.02623(7) 0.3503(2) 0.36192(10) 0.0341(5) Uani 1 1 d . . .
C7 C 0.91437(7) 0.2523(2) 0.39247(10) 0.0336(5) Uani 1 1 d . . .
C8 C 0.93205(7) 0.3011(2) 0.32693(10) 0.0343(5) Uani 1 1 d . . .
C9 C 0.90020(7) 0.3897(2) 0.28289(10) 0.0360(5) Uani 1 1 d . . .
H9 H 0.9120 0.4249 0.2388 0.0396(17) Uiso 1 1 calc R . .
C10 C 0.85128(8) 0.4279(2) 0.30219(10) 0.0349(5) Uani 1 1 d . . .
C11 C 0.83594(7) 0.3841(2) 0.36920(10) 0.0350(5) Uani 1 1 d . . .
H11 H 0.8031 0.4125 0.3833 0.0396(17) Uiso 1 1 calc R . .
C12 C 0.86776(7) 0.2989(2) 0.41646(10) 0.0333(5) Uani 1 1 d . . .
C13 C 1.14306(7) 0.2780(2) 0.50398(9) 0.0348(5) Uani 1 1 d . . .
H13A H 1.1418 0.1790 0.4917 0.0338(17) Uiso 1 1 calc R . .
H13B H 1.1783 0.3128 0.4968 0.0338(17) Uiso 1 1 calc R . .
C14 C 0.98718(7) 0.2711(3) 0.31002(10) 0.0358(5) Uani 1 1 d . . .
H14A H 0.9912 0.2971 0.2583 0.0338(17) Uiso 1 1 calc R . .
H14B H 0.9941 0.1715 0.3154 0.0338(17) Uiso 1 1 calc R . .
O1 O 1.07628(5) 0.14605(15) 0.38949(7) 0.0327(3) Uani 1 1 d . . .
O2 O 0.94717(5) 0.16882(16) 0.43728(7) 0.0363(3) Uani 1 1 d . . .
C15 C 0.81781(7) 0.5221(2) 0.25442(10) 0.0379(5) Uani 1 1 d . . .
H15 H 0.7829 0.5427 0.2713 0.043(3) Uiso 1 1 calc R . .
O3 O 0.84416(6) 0.63702(18) 0.22481(8) 0.0492(4) Uani 1 1 d . . .
C16 C 0.82123(8) 0.5355(3) 0.17375(11) 0.0416(5) Uani 1 1 d . . .
H16 H 0.8464 0.4722 0.1527 0.043(3) Uiso 1 1 calc R . .
C17 C 0.77680(8) 0.5819(2) 0.12135(11) 0.0382(5) Uani 1 1 d . . .
C18 C 0.76218(8) 0.5064(3) 0.05801(11) 0.0458(5) Uani 1 1 d . . .
H18 H 0.7799 0.4237 0.0489 0.059(2) Uiso 1 1 calc R . .
C19 C 0.72159(9) 0.5519(3) 0.00800(12) 0.0499(7) Uani 1 1 d . . .
H19 H 0.7117 0.5004 -0.0355 0.059(2) Uiso 1 1 calc R . .
C20 C 0.69565(9) 0.6708(3) 0.02116(13) 0.0517(7) Uani 1 1 d . . .
H20 H 0.6677 0.7011 -0.0131 0.059(2) Uiso 1 1 calc R . .
C21 C 0.70986(8) 0.7459(3) 0.08355(12) 0.0491(6) Uani 1 1 d . . .
H21 H 0.6918 0.8284 0.0925 0.059(2) Uiso 1 1 calc R . .
C22 C 0.75050(8) 0.7017(3) 0.13363(11) 0.0436(6) Uani 1 1 d . . .
H22 H 0.7603 0.7544 0.1768 0.059(2) Uiso 1 1 calc R . .
C23 C 1.11430(8) 0.1211(2) 0.33873(11) 0.0362(5) Uani 1 1 d . . .
H23A H 1.1483 0.1609 0.3582 0.0403(19) Uiso 1 1 calc R . .
H23B H 1.1031 0.1650 0.2906 0.0403(19) Uiso 1 1 calc R . .
C24 C 1.11977(8) -0.0307(3) 0.32860(12) 0.0448(6) Uani 1 1 d . . .
H24A H 1.0870 -0.0681 0.3031 0.0437(19) Uiso 1 1 calc R . .
H24B H 1.1259 -0.0756 0.3775 0.0437(19) Uiso 1 1 calc R . .
C25 C 1.16493(10) -0.0621(4) 0.28345(17) 0.0685(8) Uani 1 1 d . . .
H25A H 1.1648 -0.1601 0.2712 0.068(2) Uiso 1 1 calc R . .
H25B H 1.1979 -0.0386 0.3123 0.068(2) Uiso 1 1 calc R . .
H25C H 1.1612 -0.0080 0.2378 0.068(2) Uiso 1 1 calc R . .
C26 C 0.93019(8) 0.0280(2) 0.44026(11) 0.0400(5) Uani 1 1 d . . .
H26A H 0.8918 0.0260 0.4406 0.0403(19) Uiso 1 1 calc R . .
H26B H 0.9458 -0.0138 0.4870 0.0403(19) Uiso 1 1 calc R . .
C27 C 0.94495(8) -0.0566(3) 0.37650(11) 0.0414(5) Uani 1 1 d . . .
H27A H 0.9834 -0.0588 0.3772 0.0437(19) Uiso 1 1 calc R . .
H27B H 0.9305 -0.0137 0.3295 0.0437(19) Uiso 1 1 calc R . .
C28 C 0.92427(9) -0.2028(3) 0.38054(13) 0.0520(6) Uani 1 1 d . . .
H28A H 0.9321 -0.2539 0.3366 0.068(2) Uiso 1 1 calc R . .
H28B H 0.8864 -0.2004 0.3827 0.068(2) Uiso 1 1 calc R . .
H28C H 0.9410 -0.2480 0.4249 0.068(2) Uiso 1 1 calc R . .
C29 C 0.92841(7) -0.2661(2) 0.09145(11) 0.0326(5) Uani 1 1 d . . .
C30 C 0.96646(7) -0.3348(2) 0.13747(10) 0.0335(5) Uani 1 1 d . . .
C31 C 0.97210(8) -0.4745(3) 0.12702(10) 0.0378(5) Uani 1 1 d . . .
H31 H 0.9978 -0.5234 0.1578 0.0396(17) Uiso 1 1 calc R . .
C32 C 0.94117(8) -0.5448(3) 0.07283(10) 0.0391(5) Uani 1 1 d . . .
H32 H 0.9450 -0.6411 0.0676 0.0396(17) Uiso 1 1 calc R . .
C33 C 0.90469(7) -0.4742(3) 0.02641(10) 0.0361(5) Uani 1 1 d . . .
H33 H 0.8842 -0.5223 -0.0116 0.0396(17) Uiso 1 1 calc R . .
C34 C 0.89745(7) -0.3331(2) 0.03460(10) 0.0327(5) Uani 1 1 d . . .
C35 C 1.07898(7) -0.2380(2) 0.11876(10) 0.0327(5) Uani 1 1 d . . .
C36 C 1.12680(7) -0.2823(2) 0.09768(10) 0.0345(5) Uani 1 1 d . . .
C37 C 1.15723(8) -0.3681(2) 0.14576(10) 0.0371(5) Uani 1 1 d . . .
H37 H 1.1908 -0.3952 0.1338 0.0396(17) Uiso 1 1 calc R . .
C38 C 1.13952(8) -0.4148(3) 0.21107(10) 0.0369(5) Uani 1 1 d . . .
C39 C 1.08985(7) -0.3772(2) 0.22750(10) 0.0368(5) Uani 1 1 d . . .
H39 H 1.0768 -0.4127 0.2706 0.0396(17) Uiso 1 1 calc R . .
C40 C 1.05919(7) -0.2889(2) 0.18201(10) 0.0346(5) Uani 1 1 d . . .
C41 C 0.85957(7) -0.2560(2) -0.01995(10) 0.0347(5) Uani 1 1 d . . .
H41A H 0.8235 -0.2871 -0.0152 0.0338(17) Uiso 1 1 calc R . .
H41B H 0.8616 -0.1564 -0.0092 0.0338(17) Uiso 1 1 calc R . .
C42 C 1.00303(7) -0.2596(3) 0.19480(10) 0.0369(5) Uani 1 1 d . . .
H42A H 0.9964 -0.1597 0.1912 0.0338(17) Uiso 1 1 calc R . .
H42B H 0.9966 -0.2901 0.2450 0.0338(17) Uiso 1 1 calc R . .
C43 C 1.17132(8) -0.5103(3) 0.26121(11) 0.0416(5) Uani 1 1 d . . .
H43 H 1.1510 -0.5760 0.2893 0.043(3) Uiso 1 1 calc R . .
O4 O 1.21638(6) -0.5672(2) 0.23189(8) 0.0569(5) Uani 1 1 d . . .
C44 C 1.22431(8) -0.4798(3) 0.29508(10) 0.0419(5) Uani 1 1 d . . .
H44 H 1.2376 -0.3856 0.2858 0.043(3) Uiso 1 1 calc R . .
C45 C 1.24781(8) -0.5481(3) 0.36444(11) 0.0420(5) Uani 1 1 d . . .
C46 C 1.26144(8) -0.4724(3) 0.42790(11) 0.0473(6) Uani 1 1 d . . .
H46 H 1.2554 -0.3763 0.4278 0.059(2) Uiso 1 1 calc R . .
C47 C 1.28387(8) -0.5363(3) 0.49169(12) 0.0493(7) Uani 1 1 d . . .
H47 H 1.2918 -0.4844 0.5356 0.059(2) Uiso 1 1 calc R . .
C48 C 1.29445(9) -0.6727(3) 0.49141(13) 0.0503(6) Uani 1 1 d . . .
H48 H 1.3108 -0.7155 0.5346 0.059(2) Uiso 1 1 calc R . .
C49 C 1.28159(9) -0.7490(3) 0.42862(12) 0.0532(7) Uani 1 1 d . . .
H49 H 1.2890 -0.8445 0.4286 0.059(2) Uiso 1 1 calc R . .
C50 C 1.25791(8) -0.6872(3) 0.36555(12) 0.0480(6) Uani 1 1 d . . .
H50 H 1.2485 -0.7408 0.3226 0.059(2) Uiso 1 1 calc R . .
O5 O 0.92215(5) -0.12540(15) 0.10085(7) 0.0343(3) Uani 1 1 d . . .
O6 O 1.04763(5) -0.15280(16) 0.07263(7) 0.0366(4) Uani 1 1 d . . .
C51 C 0.88396(7) -0.0960(2) 0.15150(10) 0.0349(5) Uani 1 1 d . . .
H51A H 0.8937 -0.1428 0.1992 0.0403(19) Uiso 1 1 calc R . .
H51B H 0.8493 -0.1303 0.1310 0.0403(19) Uiso 1 1 calc R . .
C52 C 0.88148(8) 0.0554(3) 0.16347(11) 0.0410(6) Uani 1 1 d . . .
H52A H 0.8777 0.1030 0.1151 0.0437(19) Uiso 1 1 calc R . .
H52B H 0.9143 0.0870 0.1913 0.0437(19) Uiso 1 1 calc R . .
C53 C 0.83543(9) 0.0915(3) 0.20645(14) 0.0560(7) Uani 1 1 d . . .
H53A H 0.8330 0.1914 0.2111 0.068(2) Uiso 1 1 calc R . .
H53B H 0.8406 0.0502 0.2557 0.068(2) Uiso 1 1 calc R . .
H53C H 0.8031 0.0562 0.1801 0.068(2) Uiso 1 1 calc R . .
C54 C 1.06511(8) -0.0124(3) 0.06945(11) 0.0418(6) Uani 1 1 d . . .
H54A H 1.0533 0.0261 0.0202 0.0403(19) Uiso 1 1 calc R . .
H54B H 1.1037 -0.0105 0.0755 0.0403(19) Uiso 1 1 calc R . .
C55 C 1.04495(9) 0.0757(3) 0.12792(12) 0.0458(6) Uani 1 1 d . . .
H55A H 1.0559 0.0364 0.1773 0.0437(19) Uiso 1 1 calc R . .
H55B H 1.0064 0.0773 0.1210 0.0437(19) Uiso 1 1 calc R . .
C56 C 1.06588(10) 0.2219(3) 0.12391(14) 0.0559(7) Uani 1 1 d . . .
H56A H 1.0554 0.2754 0.1655 0.068(2) Uiso 1 1 calc R . .
H56B H 1.0516 0.2645 0.0774 0.068(2) Uiso 1 1 calc R . .
H56C H 1.1040 0.2195 0.1263 0.068(2) 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 0.0181 0.0091 '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 0.0492 0.0322 '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
O1 C1 C6 118.65(18) . . ?
O1 C1 C2 119.46(18) . . ?
C6 C1 C2 121.8(2) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 C13 120.46(19) . . ?
C1 C2 C13 120.9(2) . . ?
C2 C3 C4 120.7(2) . . ?
C5 C4 C3 120.0(2) . . ?
C4 C5 C6 120.9(2) . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C14 120.33(19) . . ?
C1 C6 C14 121.5(2) . . ?
O2 C7 C12 120.17(17) . . ?
O2 C7 C8 118.06(17) . . ?
C12 C7 C8 121.36(19) . . ?
C9 C8 C7 118.53(18) . . ?
C9 C8 C14 121.03(17) . . ?
C7 C8 C14 120.03(18) . . ?
C8 C9 C10 121.19(18) . . ?
C11 C10 C9 119.03(19) . . ?
C11 C10 C15 120.40(18) . . ?
C9 C10 C15 120.42(18) . . ?
C10 C11 C12 121.42(18) . . ?
C7 C12 C11 118.05(17) . . ?
C7 C12 C13 120.20(17) . 2_756 ?
C11 C12 C13 120.89(17) . 2_756 ?
C12 C13 C2 108.84(16) 2_756 . ?
C8 C14 C6 110.62(17) . . ?
C1 O1 C23 112.43(15) . . ?
C7 O2 C26 114.44(16) . . ?
O3 C15 C10 115.62(16) . . ?
O3 C15 C16 59.00(13) . . ?
C10 C15 C16 123.04(18) . . ?
C16 O3 C15 61.99(13) . . ?
O3 C16 C17 116.4(2) . . ?
O3 C16 C15 59.01(13) . . ?
C17 C16 C15 122.83(18) . . ?
C22 C17 C18 119.2(2) . . ?
C22 C17 C16 120.9(2) . . ?
C18 C17 C16 119.9(2) . . ?
C17 C18 C19 119.9(2) . . ?
C20 C19 C18 120.2(2) . . ?
C21 C20 C19 120.2(2) . . ?
C20 C21 C22 120.0(2) . . ?
C17 C22 C21 120.5(2) . . ?
O1 C23 C24 108.99(18) . . ?
C23 C24 C25 110.6(2) . . ?
O2 C26 C27 113.01(17) . . ?
C26 C27 C28 110.96(18) . . ?
O5 C29 C30 118.81(19) . . ?
O5 C29 C34 118.96(18) . . ?
C30 C29 C34 122.2(2) . . ?
C31 C30 C29 117.8(2) . . ?
C31 C30 C42 120.12(19) . . ?
C29 C30 C42 122.0(2) . . ?
C32 C31 C30 121.6(2) . . ?
C33 C32 C31 119.7(2) . . ?
C32 C33 C34 121.0(2) . . ?
C33 C34 C29 117.68(19) . . ?
C33 C34 C41 120.06(19) . . ?
C29 C34 C41 122.1(2) . . ?
O6 C35 C36 119.81(16) . . ?
O6 C35 C40 118.29(17) . . ?
C36 C35 C40 121.56(19) . . ?
C37 C36 C35 118.01(18) . . ?
C37 C36 C41 121.30(18) . 2_755 ?
C35 C36 C41 119.97(18) . 2_755 ?
C38 C37 C36 121.32(18) . . ?
C37 C38 C39 119.02(19) . . ?
C37 C38 C43 121.29(18) . . ?
C39 C38 C43 119.59(18) . . ?
C40 C39 C38 121.10(18) . . ?
C39 C40 C35 118.64(18) . . ?
C39 C40 C42 121.39(18) . . ?
C35 C40 C42 119.61(18) . . ?
C36 C41 C34 109.39(16) 2_755 . ?
C40 C42 C30 109.79(17) . . ?
O4 C43 C44 58.85(13) . . ?
O4 C43 C38 115.39(17) . . ?
C44 C43 C38 124.1(2) . . ?
C44 O4 C43 61.73(13) . . ?
O4 C44 C43 59.42(13) . . ?
O4 C44 C45 115.1(2) . . ?
C43 C44 C45 122.8(2) . . ?
C50 C45 C46 118.7(2) . . ?
C50 C45 C44 120.5(2) . . ?
C46 C45 C44 120.8(2) . . ?
C45 C46 C47 120.4(2) . . ?
C48 C47 C46 120.2(2) . . ?
C47 C48 C49 120.1(2) . . ?
C48 C49 C50 120.2(3) . . ?
C45 C50 C49 120.5(2) . . ?
C29 O5 C51 111.64(15) . . ?
C35 O6 C54 115.38(16) . . ?
O5 C51 C52 109.35(17) . . ?
C51 C52 C53 110.4(2) . . ?
O6 C54 C55 112.46(17) . . ?
C54 C55 C56 110.51(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.391(3) . ?
C1 C6 1.396(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.387(3) . ?
C2 C13 1.520(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.392(3) . ?
C6 C14 1.519(3) . ?
C7 O2 1.379(2) . ?
C7 C12 1.395(3) . ?
C7 C8 1.402(3) . ?
C8 C9 1.388(3) . ?
C8 C14 1.512(3) . ?
C9 C10 1.394(3) . ?
C10 C11 1.387(3) . ?
C10 C15 1.480(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.515(2) 2_756 ?
C13 C12 1.515(2) 2_756 ?
O1 C23 1.434(2) . ?
O2 C26 1.444(3) . ?
C15 O3 1.442(3) . ?
C15 C16 1.485(3) . ?
O3 C16 1.442(3) . ?
C16 C17 1.484(3) . ?
C17 C22 1.380(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.387(3) . ?
C19 C20 1.371(4) . ?
C20 C21 1.369(3) . ?
C21 C22 1.385(3) . ?
C23 C24 1.499(3) . ?
C24 C25 1.522(3) . ?
C26 C27 1.503(3) . ?
C27 C28 1.525(4) . ?
C29 O5 1.394(3) . ?
C29 C30 1.394(3) . ?
C29 C34 1.401(3) . ?
C30 C31 1.385(3) . ?
C30 C42 1.521(3) . ?
C31 C32 1.384(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.398(3) . ?
C34 C41 1.518(3) . ?
C35 O6 1.382(2) . ?
C35 C36 1.396(3) . ?
C35 C40 1.396(3) . ?
C36 C37 1.393(3) . ?
C36 C41 1.513(3) 2_755 ?
C37 C38 1.392(3) . ?
C38 C39 1.393(3) . ?
C38 C43 1.489(3) . ?
C39 C40 1.384(3) . ?
C40 C42 1.516(3) . ?
C41 C36 1.513(3) 2_755 ?
C43 O4 1.437(3) . ?
C43 C44 1.470(3) . ?
O4 C44 1.429(3) . ?
C44 C45 1.499(3) . ?
C45 C50 1.380(4) . ?
C45 C46 1.385(3) . ?
C46 C47 1.390(3) . ?
C47 C48 1.357(4) . ?
C48 C49 1.375(3) . ?
C49 C50 1.382(3) . ?
O5 C51 1.444(2) . ?
O6 C54 1.444(3) . ?
C51 C52 1.494(3) . ?
C52 C53 1.527(3) . ?
C54 C55 1.500(3) . ?
C55 C56 1.528(4) . ?
