#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007078
loop_
_publ_author_name
'del Benites, M.'
'Hammer, R. P.'
'Fronczek, F. R.'
_publ_section_title
;
 1,4-Bis(triphenylmethoxy)-2-butyne, Rhombohedral with <i>Z</i>' = 7/6
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              412
_journal_page_last               415
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C42 H34 O2'
_chemical_formula_sum            'C42 H34 O2'
_chemical_formula_weight         570.74
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            21
_cell_length_a                   36.120(2)
_cell_length_b                   36.120(2)
_cell_length_c                   14.7870(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      38
_cell_measurement_theta_min      22
_cell_volume                     16707.3(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'Process in MolEN (Fair, 1990)'
_computing_publication_material  'BTABLE PTABLE CIF IN  in MolEN'
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         sealed_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8031
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6342
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.06
_refine_ls_extinction_coef       5.4E-7(2)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.206
_refine_ls_hydrogen_treatment    'H atoms calculated'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          5705
_reflns_number_total             7651
_reflns_observed_criterion       I>\s(I)
_[local]_cod_data_source_file    fg1398.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'R -3'
_cod_original_cell_volume        16707(2)
_cod_database_code               2007078
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,+x-y,+z
-x+y,-x,+z
-x,-y,-z
+y,-x+y,-z
+x-y,+x,-z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3-x,1/3-y,1/3-z
2/3+y,1/3-x+y,1/3-z
2/3+x-y,1/3+x,1/3-z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3-x,2/3-y,2/3-z
1/3+y,2/3-x+y,2/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
O1 0.0443(5) 0.0621(6) 0.0342(6) 0.0269(4) 0.0017(5) 0.0075(5) O
O2 0.0625(7) 0.0409(6) 0.0345(6) 0.0146(5) 0.0032(6) 0.0033(5) O
C1 0.0595(8) 0.0770(10) 0.0390(10) 0.0410(6) 0.0012(8) 0.0069(8) C
C2 0.0473(8) 0.0484(8) 0.0430(10) 0.0223(6) 0.0009(7) 0.0081(7) C
C3 0.0500(8) 0.0447(8) 0.0414(9) 0.0196(6) 0.0004(8) 0.0069(7) C
C4 0.0690(10) 0.0453(8) 0.0400(10) 0.0224(7) 0.0027(9) 0.0060(8) C
C5 0.0455(7) 0.0482(8) 0.0324(9) 0.0221(5) 0.0002(7) 0.0038(7) C
C6 0.0400(7) 0.0488(8) 0.0397(9) 0.0203(5) -0.0003(7) 0.0037(7) C
C7 0.0640(10) 0.0570(10) 0.0430(10) 0.0191(8) 0.0028(9) 0.0060(9) C
C8 0.0670(10) 0.0700(10) 0.0570(10) 0.0188(9) 0.0050(10) 0.0210(10) C
C9 0.0620(10) 0.0530(10) 0.090(2) 0.0132(9) -0.0060(10) 0.0150(10) C
C10 0.0720(10) 0.0490(10) 0.0760(10) 0.0182(8) -0.0020(10) -0.0060(10) C
C11 0.0552(9) 0.0536(9) 0.0500(10) 0.0233(7) 0.0032(8) -0.0025(8) C
C12 0.0605(8) 0.0528(8) 0.0369(9) 0.0315(6) -0.0018(8) 0.0029(7) C
C13 0.0770(10) 0.0562(9) 0.0710(10) 0.0361(7) -0.0110(10) -0.0030(10) C
C14 0.1230(10) 0.0630(10) 0.089(2) 0.0547(8) -0.0200(10) -0.0110(10) C
C15 0.1500(10) 0.1000(10) 0.072(2) 0.0925(8) -0.0080(10) -0.0130(10) C
C16 0.1090(10) 0.1170(10) 0.075(2) 0.0827(8) 0.0140(10) -0.0020(10) C
C17 0.0740(10) 0.0780(10) 0.0620(10) 0.0464(7) 0.0080(10) -0.0010(10) C
C18 0.0446(8) 0.0409(7) 0.0440(10) 0.0185(5) -0.0027(7) 0.0039(7) C
C19 0.0557(9) 0.0720(10) 0.0500(10) 0.0302(7) -0.0062(9) 0.0015(9) C
C20 0.0640(10) 0.0790(10) 0.0650(10) 0.0314(8) -0.0190(10) 0.0030(10) C
C21 0.0515(9) 0.0650(10) 0.092(2) 0.0262(7) -0.0150(10) 0.0090(10) C
C22 0.0501(9) 0.0670(10) 0.082(2) 0.0311(7) 0.0050(10) 0.0100(10) C
C23 0.0510(8) 0.0543(9) 0.0520(10) 0.0259(6) 0.0005(8) 0.0060(8) C
C24 0.0522(8) 0.0428(7) 0.0346(9) 0.0214(6) 0.0041(7) 0.0024(7) C
C25 0.0489(8) 0.0446(8) 0.0450(10) 0.0212(6) 0.0051(8) 0.0054(8) C
C26 0.0452(8) 0.0465(8) 0.0550(10) 0.0217(6) -0.0030(8) 0.0063(8) C
C27 0.0483(9) 0.0475(9) 0.0800(10) 0.0171(7) -0.0120(9) 0.0091(9) C
C28 0.0500(10) 0.0560(10) 0.093(2) 0.0179(7) 0.0080(10) 0.0280(10) C
C29 0.100(2) 0.0690(10) 0.0650(10) 0.0230(10) 0.0230(10) 0.0250(10) C
C30 0.096(2) 0.0600(10) 0.0480(10) 0.0160(10) 0.0120(10) 0.0100(10) C
C31 0.0536(8) 0.0497(8) 0.0356(9) 0.0258(6) 0.0003(7) 0.0016(7) C
C32 0.0549(9) 0.0620(10) 0.0680(10) 0.0280(7) 0.0064(9) -0.0020(10) C
C33 0.0750(10) 0.0880(10) 0.090(2) 0.0544(7) 0.0150(10) 0.0030(10) C
C34 0.1000(10) 0.0770(10) 0.091(2) 0.0591(7) 0.0020(10) -0.0130(10) C
C35 0.0920(10) 0.0590(10) 0.087(2) 0.0412(8) -0.0180(10) -0.0220(10) C
C36 0.0625(9) 0.0531(9) 0.0600(10) 0.0295(6) -0.0113(9) -0.0126(9) C
C37 0.0503(8) 0.0424(8) 0.0540(10) 0.0216(6) 0.0055(8) 0.0071(8) C
C38 0.0670(10) 0.0890(10) 0.0580(10) 0.0447(7) -0.0020(10) 0.0120(10) C
C39 0.0820(10) 0.1210(10) 0.089(2) 0.0567(9) -0.0090(10) 0.0320(10) C
C40 0.0650(10) 0.0940(10) 0.136(2) 0.0482(8) 0.0120(10) 0.0390(10) C
C41 0.0690(10) 0.0710(10) 0.126(2) 0.0413(7) 0.0250(10) 0.0100(10) C
C42 0.0570(10) 0.0540(10) 0.0810(10) 0.0242(7) 0.0140(10) -0.0010(10) C
O1A 0.066(3) 0.092(2) 0.036(2) 0.039(2) -0.0040(10) 0.001(3) O
C1A 0.146(5) 0.091(3) 0.026(3) 0.074(3) 0.001(3) 0.008(2) C
C2A 0.084(2) 0.0836 0.040(2) 0.0418 0.0000 0.0000 C
C3A 0.086(2) 0.0860 0.032(2) 0.0430 0.0000 0.0000 C
C4A 0.0700(10) 0.0810(10) 0.0560(10) 0.0373(8) 0.0190(10) 0.0270(10) C
C5A 0.0640(10) 0.099(2) 0.101(2) 0.0130(10) 0.0050(10) -0.018(2) C
C6A 0.065(2) 0.105(2) 0.168(3) 0.005(2) -0.011(2) -0.011(2) C
C7A 0.074(2) 0.106(2) 0.204(3) 0.0240(10) 0.022(2) 0.067(2) C
C8A 0.0780(10) 0.203(2) 0.153(3) 0.0890(10) 0.036(2) 0.063(2) C
C9A 0.1160(10) 0.174(2) 0.111(2) 0.1040(10) 0.016(2) 0.018(2) C
loop_
_atom_site_label
_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_type_symbol
O1 0.24736(3) 0.04764(4) 0.49284(8) 0.0455(6) Uij 1.000 O
O2 0.24019(4) 0.08196(4) 0.14049(8) 0.0445(6) Uij 1.000 O
C1 0.21143(5) 0.04739(6) 0.45290(10) 0.0564(9) Uij 1.000 C
C2 0.21407(5) 0.04435(5) 0.35440(10) 0.0461(8) Uij 1.000 C
C3 0.21516(5) 0.04302(5) 0.27510(10) 0.0452(8) Uij 1.000 C
C4 0.21575(6) 0.03997(5) 0.17640(10) 0.0498(9) Uij 1.000 C
C5 0.24599(5) 0.04299(5) 0.59040(10) 0.0414(8) Uij 1.000 C
C6 0.21343(5) -0.00324(5) 0.61620(10) 0.0427(8) Uij 1.000 C
C7 0.19888(6) -0.01427(6) 0.70440(10) 0.0540(10) Uij 1.000 C
C8 0.17303(7) -0.05648(7) 0.72860(10) 0.0640(10) Uij 1.000 C
C9 0.16119(7) -0.08843(7) 0.6663(2) 0.0670(10) Uij 1.000 C
C10 0.17497(7) -0.07812(6) 0.5793(2) 0.0640(10) Uij 1.000 C
C11 0.20085(6) -0.03597(6) 0.55430(10) 0.0530(10) Uij 1.000 C
C12 0.23771(5) 0.07703(5) 0.63160(10) 0.0490(8) Uij 1.000 C
C13 0.27090(6) 0.11882(6) 0.6394(2) 0.0670(10) Uij 1.000 C
C14 0.26350(8) 0.15115(7) 0.6664(2) 0.0880(10) Uij 1.000 C
C15 0.22331(8) 0.14286(7) 0.6851(2) 0.1030(10) Uij 1.000 C
C16 0.18956(7) 0.10185(7) 0.6768(2) 0.0990(10) Uij 1.000 C
C17 0.19702(6) 0.06897(6) 0.65110(10) 0.0710(10) Uij 1.000 C
C18 0.29026(5) 0.04992(5) 0.61560(10) 0.0430(8) Uij 1.000 C
C19 0.30282(6) 0.05430(6) 0.70570(10) 0.0590(10) Uij 1.000 C
C20 0.34193(6) 0.05946(7) 0.7297(2) 0.0690(10) Uij 1.000 C
C21 0.36969(6) 0.06074(6) 0.6652(2) 0.0670(10) Uij 1.000 C
C22 0.35778(6) 0.05617(6) 0.5759(2) 0.0650(10) Uij 1.000 C
C23 0.31829(5) 0.05049(6) 0.55100(10) 0.0525(9) Uij 1.000 C
C24 0.23833(5) 0.08529(5) 0.04300(10) 0.0426(8) Uij 1.000 C
C25 0.27306(5) 0.13131(5) 0.02080(10) 0.0460(9) Uij 1.000 C
C26 0.29582(5) 0.16071(5) 0.08690(10) 0.0488(9) Uij 1.000 C
C27 0.32768(6) 0.20173(6) 0.0645(2) 0.0570(10) Uij 1.000 C
C28 0.33666(6) 0.21369(6) -0.0233(2) 0.0640(10) Uij 1.000 C
C29 0.31397(8) 0.18517(7) -0.0901(2) 0.0770(10) Uij 1.000 C
C30 0.28240(8) 0.14416(7) -0.06860(10) 0.0650(10) Uij 1.000 C
C31 0.24876(5) 0.05304(5) 0.00080(10) 0.0456(8) Uij 1.000 C
C32 0.29102(6) 0.06225(6) -0.00120(10) 0.0610(10) Uij 1.000 C
C33 0.30133(6) 0.03191(7) -0.0276(2) 0.0840(10) Uij 1.000 C
C34 0.26972(7) -0.00803(6) -0.0528(2) 0.0890(10) Uij 1.000 C
C35 0.22802(7) -0.01777(6) -0.0502(2) 0.0780(10) Uij 1.000 C
C36 0.21716(6) 0.01243(6) -0.02380(10) 0.0590(10) Uij 1.000 C
C37 0.19514(5) 0.08063(5) 0.01610(10) 0.0486(9) Uij 1.000 C
C38 0.17984(6) 0.07211(7) -0.07160(10) 0.0700(10) Uij 1.000 C
C39 0.14273(7) 0.07270(8) -0.0941(2) 0.0960(10) Uij 1.000 C
C40 0.12077(7) 0.08174(7) -0.0306(2) 0.0940(10) Uij 1.000 C
C41 0.13527(7) 0.08924(7) 0.0558(2) 0.0850(10) Uij 1.000 C
C42 0.17208(6) 0.08910(6) 0.0792(2) 0.0630(10) Uij 1.000 C
O1A 0.01588(9) 0.0043(2) 0.1890(2) 0.060(2) Uij 0.333 O
C1A -0.0011(2) 0.0192(2) 0.1308(4) 0.070(4) Uij 0.333 C
C2A 0 0 0.0379(2) 0.0655(8) Uij 1.000 C
C3A 0 0 0.2871(2) 0.0620(8) Uij 1.000 C
C4A 0.04568(6) 0.03162(7) 0.31990(10) 0.0680(10) Uij 1.000 C
C5A 0.05367(8) 0.05933(9) 0.3898(2) 0.086(2) Uij 1.000 C
C6A 0.09442(9) 0.08590(10) 0.4232(3) 0.105(2) Uij 1.000 C
C7A 0.12747(9) 0.08570(10) 0.3879(3) 0.117(2) Uij 1.000 C
C8A 0.12252(7) 0.05870(10) 0.3205(2) 0.134(2) Uij 1.000 C
C9A 0.08113(8) 0.03132(9) 0.2854(2) 0.131(2) Uij 1.000 C
H1a 0.2116 0.0730 0.4679 0.0724 Uiso 1.000 H
H1b 0.1859 0.0235 0.4745 0.0724 Uiso 1.000 H
H4a 0.2284 0.0234 0.1597 0.0701 Uiso 1.000 H
H4b 0.1874 0.0269 0.1537 0.0701 Uiso 1.000 H
H7 0.2068 0.0075 0.7485 0.0777 Uiso 1.000 H
H8 0.1634 -0.0634 0.7893 0.0932 Uiso 1.000 H
H9 0.1436 -0.1175 0.6835 0.0979 Uiso 1.000 H
H10 0.1667 -0.1001 0.5355 0.0923 Uiso 1.000 H
H11 0.2102 -0.0294 0.4933 0.0713 Uiso 1.000 H
H13 0.2992 0.1254 0.6259 0.0870 Uiso 1.000 H
H14 0.2868 0.1795 0.6720 0.1147 Uiso 1.000 H
H15 0.2185 0.1653 0.7039 0.1220 Uiso 1.000 H
H16 0.1613 0.0959 0.6885 0.1157 Uiso 1.000 H
H17 0.1737 0.0406 0.6469 0.0881 Uiso 1.000 H
H19 0.2841 0.0537 0.7514 0.0782 Uiso 1.000 H
H20 0.3497 0.0622 0.7917 0.0930 Uiso 1.000 H
H21 0.3968 0.0647 0.6819 0.0919 Uiso 1.000 H
H22 0.3768 0.0569 0.5307 0.0857 Uiso 1.000 H
H23 0.3104 0.0470 0.4891 0.0686 Uiso 1.000 H
H26 0.2897 0.1529 0.1487 0.0645 Uiso 1.000 H
H27 0.3433 0.2216 0.1111 0.0800 Uiso 1.000 H
H28 0.3586 0.2418 -0.0383 0.0914 Uiso 1.000 H
H29 0.3199 0.1936 -0.1516 0.1131 Uiso 1.000 H
H30 0.2669 0.1245 -0.1156 0.1020 Uiso 1.000 H
H32 0.3131 0.0899 0.0159 0.0806 Uiso 1.000 H
H33 0.3303 0.0387 -0.0283 0.1016 Uiso 1.000 H
H34 0.2768 -0.0288 -0.0720 0.1077 Uiso 1.000 H
H35 0.2061 -0.0456 -0.0667 0.1014 Uiso 1.000 H
H36 0.1880 0.0052 -0.0227 0.0760 Uiso 1.000 H
H38 0.1947 0.0658 -0.1165 0.0895 Uiso 1.000 H
H39 0.1325 0.0667 -0.1545 0.1234 Uiso 1.000 H
H40 0.0958 0.0827 -0.0468 0.1229 Uiso 1.000 H
H41 0.1198 0.0947 0.1008 0.1117 Uiso 1.000 H
H42 0.1818 0.0949 0.1399 0.0854 Uiso 1.000 H
H5A 0.0303 0.0604 0.4166 0.1301 Uiso 1.000 H
H6A 0.0984 0.1045 0.4723 0.1683 Uiso 1.000 H
H7A 0.1553 0.1049 0.4101 0.1792 Uiso 1.000 H
H8A 0.1466 0.0580 0.2966 0.1768 Uiso 1.000 H
H9A 0.0776 0.0124 0.2374 0.1557 Uiso 1.000 H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.017 0.009 International_Tables_Vol_IV_Table_2.3.1
H 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
O 0.047 0.032 International_Tables_Vol_IV_Table_2.3.1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 C5 . . 115.70(10) yes
C4 O2 C24 . . 115.50(10) yes
O1 C1 C2 . . 108.6(2) yes
C1 C2 C3 . . 176.7(3) yes
C2 C3 C4 . . 178.3(2) yes
O2 C4 C3 . . 108.50(10) yes
O1 C5 C6 . . 109.70(10) ?
O1 C5 C12 . . 108.2(2) ?
O1 C5 C18 . . 104.50(10) ?
C6 C5 C12 . . 115.10(10) ?
C6 C5 C18 . . 106.6(2) ?
C12 C5 C18 . . 112.20(10) ?
C5 C6 C7 . . 121.4(2) ?
C5 C6 C11 . . 120.7(2) ?
C7 C6 C11 . . 117.5(2) ?
C6 C7 C8 . . 120.8(2) ?
C7 C8 C9 . . 120.7(2) ?
C8 C9 C10 . . 119.2(2) ?
C9 C10 C11 . . 120.5(2) ?
C6 C11 C10 . . 121.2(2) ?
C5 C12 C13 . . 119.9(2) ?
C5 C12 C17 . . 122.00(10) ?
C13 C12 C17 . . 117.6(2) ?
C12 C13 C14 . . 121.2(2) ?
C13 C14 C15 . . 120.7(2) ?
C14 C15 C16 . . 119.6(3) ?
C15 C16 C17 . . 119.8(2) ?
C12 C17 C16 . . 121.1(2) ?
C5 C18 C19 . . 120.4(2) ?
C5 C18 C23 . . 121.9(2) ?
C19 C18 C23 . . 117.7(2) ?
C18 C19 C20 . . 121.2(2) ?
C19 C20 C21 . . 120.6(2) ?
C20 C21 C22 . . 119.1(2) ?
C21 C22 C23 . . 120.7(2) ?
C18 C23 C22 . . 120.7(2) ?
O2 C24 C25 . . 104.80(10) ?
O2 C24 C31 . . 107.7(2) ?
O2 C24 C37 . . 109.60(10) ?
C25 C24 C31 . . 111.00(10) ?
C25 C24 C37 . . 107.4(2) ?
C31 C24 C37 . . 115.80(10) ?
C24 C25 C26 . . 122.2(2) ?
C24 C25 C30 . . 119.80(10) ?
C26 C25 C30 . . 118.00(10) ?
C25 C26 C27 . . 120.8(2) ?
C26 C27 C28 . . 120.5(2) ?
C27 C28 C29 . . 119.7(2) ?
C28 C29 C30 . . 120.4(2) ?
C25 C30 C29 . . 120.7(2) ?
C24 C31 C32 . . 119.10(10) ?
C24 C31 C36 . . 122.0(2) ?
C32 C31 C36 . . 118.2(2) ?
C31 C32 C33 . . 121.1(2) ?
C32 C33 C34 . . 120.0(2) ?
C33 C34 C35 . . 119.7(3) ?
C34 C35 C36 . . 121.0(2) ?
C31 C36 C35 . . 120.0(2) ?
C24 C37 C38 . . 122.6(2) ?
C24 C37 C42 . . 119.5(2) ?
C38 C37 C42 . . 117.7(2) ?
C37 C38 C39 . . 120.1(2) ?
C38 C39 C40 . . 121.1(2) ?
C39 C40 C41 . . 118.8(3) ?
C40 C41 C42 . . 120.9(3) ?
C37 C42 C41 . . 121.4(2) ?
C1A O1A C3A . . 115.5(5) ?
C1A O1A C3A 2_555 . 109.7(3) ?
O1A C1A C2A . . 105.9(6) ?
O1A C1A C2A 3_555 . 101.1(4) ?
O1A C3A C4A . . 90.9(2) ?
O1A C3A C4A . 2_555 124.3(3) ?
O1A C3A C4A . 3_555 108.1(3) ?
O1A C3A C4A 3_555 . 124.3(3) ?
C4A C3A C4A . 2_555 110.6(2) ?
C3A C4A C5A . . 122.5(2) ?
C3A C4A C9A . . 122.0(2) ?
C5A C4A C9A . . 115.3(2) ?
C4A C5A C6A . . 122.7(3) ?
C5A C6A C7A . . 120.7(3) ?
C6A C7A C8A . . 120.7(3) ?
C7A C8A C9A . . 119.4(3) ?
C4A C9A C8A . . 121.2(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.422(3) yes
O1 C5 . 1.450(2) yes
O2 C4 . 1.422(2) yes
O2 C24 . 1.451(2) yes
C1 C2 . 1.467(3) yes
C2 C3 . 1.176(3) yes
C3 C4 . 1.463(3) yes
C5 C6 . 1.534(2) ?
C5 C12 . 1.530(3) ?
C5 C18 . 1.536(3) ?
C6 C7 . 1.387(3) ?
C6 C11 . 1.381(3) ?
C7 C8 . 1.379(3) ?
C8 C9 . 1.367(3) ?
C9 C10 . 1.363(3) ?
C10 C11 . 1.380(3) ?
C12 C13 . 1.385(2) ?
C12 C17 . 1.379(3) ?
C13 C14 . 1.381(4) ?
C14 C15 . 1.356(4) ?
C15 C16 . 1.375(3) ?
C16 C17 . 1.395(4) ?
C18 C19 . 1.390(3) ?
C18 C23 . 1.385(3) ?
C19 C20 . 1.376(3) ?
C20 C21 . 1.369(3) ?
C21 C22 . 1.372(3) ?
C22 C23 . 1.385(3) ?
C24 C25 . 1.536(2) ?
C24 C31 . 1.525(3) ?
C24 C37 . 1.536(3) ?
C25 C26 . 1.374(2) ?
C25 C30 . 1.386(3) ?
C26 C27 . 1.387(2) ?
C27 C28 . 1.356(3) ?
C28 C29 . 1.365(3) ?
C29 C30 . 1.381(3) ?
C31 C32 . 1.391(3) ?
C31 C36 . 1.383(2) ?
C32 C33 . 1.378(4) ?
C33 C34 . 1.370(3) ?
C34 C35 . 1.366(4) ?
C35 C36 . 1.387(4) ?
C37 C38 . 1.383(3) ?
C37 C42 . 1.383(3) ?
C38 C39 . 1.392(4) ?
C39 C40 . 1.370(4) ?
C40 C41 . 1.355(4) ?
C41 C42 . 1.377(4) ?
O1A C1A . 1.319(9) ?
O1A C1A 2_555 1.418(6) ?
O1A C3A . 1.538(4) ?
C1A C2A . 1.548(6) ?
C3A C4A . 1.542(2) ?
C4A C5A . 1.365(4) ?
C4A C9A . 1.383(4) ?
C5A C6A . 1.386(4) ?
C6A C7A . 1.307(5) ?
C7A C8A . 1.341(5) ?
C8A C9A . 1.416(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_publ_flag
C5 O1 C1 C2 -169.60(10) yes
C1 O1 C5 C6 72.8(2) ?
C1 O1 C5 C12 -53.5(2) ?
C1 O1 C5 C18 -173.20(10) yes
C24 O2 C4 C3 -170.5(2) yes
C4 O2 C24 C25 -170.0(2) yes
C4 O2 C24 C31 -51.7(2) ?
O1 C1 C2 C3 -149(3) ?
C1 C2 C3 C4 -118(7) ?
C2 C3 C4 O2 -179(7) ?
O1 C5 C6 C7 -165.6(2) ?
O1 C5 C6 C11 20.9(3) yes
C12 C5 C6 C7 -43.3(3) ?
C12 C5 C6 C11 143.2(2) ?
C18 C5 C6 C7 81.8(2) ?
C18 C5 C6 C11 -91.7(2) ?
O1 C5 C12 C13 -78.8(2) yes
O1 C5 C12 C17 92.7(2) ?
C6 C5 C12 C13 158.1(2) ?
C6 C5 C12 C17 -30.4(3) ?
C18 C5 C12 C13 36.0(2) ?
C18 C5 C12 C17 -152.5(2) ?
O1 C5 C18 C19 170.00(10) ?
O1 C5 C18 C23 -12.4(2) yes
C6 C5 C18 C19 -73.8(2) ?
C6 C5 C18 C23 103.8(2) ?
C12 C5 C18 C19 53.0(2) ?
C12 C5 C18 C23 -129.4(2) ?
C5 C6 C7 C8 -173.4(2) ?
C11 C6 C7 C8 0.4(3) ?
C5 C6 C11 C10 173.4(2) ?
C7 C6 C11 C10 -0.4(3) ?
C6 C7 C8 C9 0.1(4) ?
C7 C8 C9 C10 -0.5(4) ?
C8 C9 C10 C11 0.5(4) ?
C9 C10 C11 C6 -0.1(3) ?
C5 C12 C13 C14 172.4(2) ?
C17 C12 C13 C14 0.5(3) ?
C5 C12 C17 C16 -171.0(2) ?
C13 C12 C17 C16 0.7(3) ?
C12 C13 C14 C15 -0.8(4) ?
C13 C14 C15 C16 -0.2(4) ?
C14 C15 C16 C17 1.4(4) ?
C15 C16 C17 C12 -1.6(4) ?
C5 C18 C19 C20 178.4(2) ?
C23 C18 C19 C20 0.7(3) ?
C5 C18 C23 C22 -179.0(2) ?
C19 C18 C23 C22 -1.4(3) ?
C18 C19 C20 C21 0.5(3) ?
C19 C20 C21 C22 -0.9(3) ?
C20 C21 C22 C23 0.2(3) ?
C21 C22 C23 C18 0.9(3) ?
O2 C24 C25 C26 -5.2(3) yes
O2 C24 C25 C30 174.4(2) ?
C31 C24 C25 C26 -121.2(2) ?
C31 C24 C25 C30 58.4(3) ?
O2 C24 C31 C32 -76.3(2) yes
O2 C24 C37 C42 22.3(2) yes
C25 C24 C31 C32 37.9(2) ?
C24 C25 C26 C27 178.5(2) ?
C30 C25 C26 C27 -1.2(3) ?
C24 C25 C30 C29 -179.0(2) ?
C26 C25 C30 C29 0.7(4) ?
C25 C26 C27 C28 0.7(3) ?
C26 C27 C28 C29 0.4(4) ?
C27 C28 C29 C30 -0.9(4) ?
C28 C29 C30 C25 0.3(4) ?
C24 C31 C32 C33 171.4(2) ?
C31 C32 C33 C34 0.3(4) ?
C32 C33 C34 C35 -1.1(4) ?
C31 C24 C37 C38 -41.9(2) ?
C31 C24 C37 C42 144.3(2) ?
C24 C25 C26 C27 178.5(2) ?
C30 C25 C26 C27 -1.2(3) ?
C24 C25 C30 C29 -179.0(2) ?
C26 C25 C30 C29 0.7(4) ?
C25 C26 C27 C28 0.7(3) ?
C26 C27 C28 C29 0.4(4) ?
C27 C28 C29 C30 -0.9(4) ?
C28 C29 C30 C25 0.3(4) ?
C24 C31 C32 C33 171.4(2) ?
C36 C31 C32 C33 0.4(3) ?
C24 C31 C36 C35 -171.1(2) ?
C32 C31 C36 C35 -0.4(3) ?
C31 C32 C33 C34 0.3(4) ?
C32 C33 C34 C35 -1.1(4) ?
C33 C34 C35 C36 1.1(4) ?
C34 C35 C36 C31 -0.4(3) ?
C24 C37 C38 C39 -173.2(2) ?
C42 C37 C38 C39 0.7(3) ?
C24 C37 C42 C41 173.8(2) ?
C38 C37 C42 C41 -0.2(3) ?
C37 C38 C39 C40 0.1(3) ?
C38 C39 C40 C41 -1.5(4) ?
C39 C40 C41 C42 1.9(3) ?
C40 C41 C42 C37 -1.1(3) ?
C3A O1A C1A C2A -151.8(4) ?
C9A C4A C5A C6A -1.1(4) ?
C5A C4A C9A C8A 1.0(4) ?
C4A C5A C6A C7A -0.5(5) ?
C5A C6A C7A C8A 2.3(5) ?
C6A C7A C8A C9A -2.3(5) ?
C7A C8A C9A C4A 0.6(5) ?