#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003284.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_2003284
loop_
_publ_author_name
'Bryant, F. O.'
'Cutler, H. G.'
'Burla, M. C.'
'Newton, M. G.'
_publ_contact_author
;
 M. Gary Newton
 Chemistry Department,
 University of Georgia,
 Athens, GA, 30602,
 USA
;
_publ_section_title
;
 Duclauxin Ethyl Acetate Solvate, 2C~29~H~22~O~11~.C~4~H~8~O~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              437
_journal_page_last               440
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        isolation
_chemical_formula_moiety         2C~29~H~22~O~11~,C~4~H~8~O~2~
_chemical_formula_sum            'C62 H52 O24'
_chemical_formula_weight         1181.08
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 109.100(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.179(1)
_cell_length_b                   12.075(1)
_cell_length_c                   17.963(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     2701.2(4)
_computing_cell_refinement
' Enraf-Nonius CAD4 Diffractometer Control (Enraf-Nonius, 1989)'
_computing_data_collection
' Enraf-Nonius CAD4 Diffractometer Control (Enraf-Nonius, 1989)'
_computing_data_reduction
' MolEN (Fair, 1990), TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material
' TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_refinement
' TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_solution
; SIR92 (Altomare, Cascarano, Giacovazzo, Guagliardi,
Burla, Polidori & Camalli, 1994)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\=\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6858
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        -0.22
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             1232.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       0.54E-6
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   3.130
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      w=1/\s^2^(F)
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          4675
_reflns_number_total             5833
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    na1086.cif
_[local]_cod_data_source_block   Duclauxin
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_original_cell_volume        2701.0(4)
_cod_database_code               2003284
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,   -z'
loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C IntTabIV 0.018 0.009
H 'Stewart, Davidson \& Simpson (1965)' 0.000 0.000
O IntTabIV 0.049 0.032
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
O(101) 0.3429(3) -0.1965 0.3566(2) 0.0768(X) Uij
O(102) 0.8112(2) -0.1790(4) 0.3200(2) 0.0444(X) Uij
O(103) 0.6195(2) -0.0522(4) 0.0860(2) 0.0669(X) Uij
O(104) 0.3367(2) -0.1024(4) 0.1294(2) 0.0753(X) Uij
O(105) 0.2452(2) -0.1447(4) 0.2080(2) 0.0754(X) Uij
O(106) 0.4580(2) 0.3447(4) 0.1328(2) 0.0654(X) Uij
O(107) 0.7015(3) 0.0750(4) 0.4480(2) 0.0606(X) Uij
O(108) 0.9377(2) 0.0280(4) 0.3075(2) 0.0473(X) Uij
O(109) 1.0442(2) 0.1254(5) 0.4089(2) 0.0796(X) Uij
O(110) 0.7167(2) 0.1714(4) 0.1043(1) 0.0550(X) Uij
O(111) 0.5665(3) 0.2612(5) 0.0484(2) 0.0736(X) Uij
C(101) 0.7285(4) -0.1977(5) 0.4557(3) 0.0605(X) Uij
C(102) 0.6299(3) -0.1701(5) 0.3874(2) 0.0466(X) Uij
C(103) 0.5314(4) -0.1927(5) 0.3989(3) 0.0564(X) Uij
C(104) 0.4350(3) -0.1743(5) 0.3401(3) 0.0564(X) Uij
C(105) 0.4346(3) -0.1385(5) 0.2668(2) 0.0460(X) Uij
C(106) 0.5340(3) -0.1141(4) 0.2546(2) 0.0393(X) Uij
C(107) 0.6308(3) -0.1258(4) 0.3154(2) 0.0377(X) Uij
C(108) 0.7360(3) -0.0892(4) 0.3040(2) 0.0372(X) Uij
C(109) 0.7261(3) -0.0395(4) 0.2209(2) 0.0381(X) Uij
C(110) 0.6236(3) -0.0581(5) 0.1542(2) 0.0433(X) Uij
C(111) 0.5263(3) -0.0836(4) 0.1756(2) 0.0425(X) Uij
C(112) 0.4323(3) -0.0824(5) 0.1179(3) 0.0646(X) Uij
C(113) 0.3345(3) -0.1290(5) 0.2033(3) 0.0593(X) Uij
C(114) 0.7760(3) -0.2717(5) 0.2696(3) 0.0553(X) Uij
C(115) 0.5228(4) 0.2160(6) 0.3976(3) 0.0799(X) Uij
C(116) 0.5543(3) 0.2130(5) 0.3239(2) 0.0500(X) Uij
C(117) 0.4974(4) 0.2776(5) 0.2610(3) 0.0584(X) Uij
C(118) 0.5188(3) 0.2800(5) 0.1909(3) 0.0504(X) Uij
C(119) 0.6041(3) 0.2157(5) 0.1834(2) 0.0424(X) Uij
C(120) 0.6640(3) 0.1518(4) 0.2464(2) 0.0384(X) Uij
C(121) 0.6408(3) 0.1477(4) 0.3177(2) 0.0407(X) Uij
C(122) 0.7081(3) 0.0772(5) 0.3818(2) 0.0423(X) Uij
C(123) 0.7917(3) 0.0056(5) 0.3623(2) 0.0394(X) Uij
C(124) 0.8444(3) 0.0796(4) 0.3173(2) 0.0400(X) Uij
C(125) 0.7563(3) 0.0857(4) 0.2365(2) 0.0383(X) Uij
C(126) 0.7991(3) 0.1432(5) 0.1778(2) 0.0474(X) Uij
C(127) 0.6264(3) 0.2191(5) 0.1086(2) 0.0528(X) Uij
C(128) 1.0333(3) 0.0579(5) 0.3598(2) 0.0510(X) Uij
C(129) 1.1220(4) -0.0088(6) 0.3463(3) 0.0708(X) Uij
O(201) 0.5168(2) 0.0216(4) -0.3783(2) 0.0669(X) Uij
O(202) 1.0142(2) 0.1230(4) -0.2184(1) 0.0432(X) Uij
O(203) 0.9127(2) 0.1719(4) -0.0130(2) 0.0543(X) Uij
O(204) 0.5961(2) 0.1106(4) -0.1393(2) 0.0547(X) Uij
O(205) 0.4700(2) 0.0783(4) -0.2522(2) 0.0659(X) Uij
O(206) 0.7452(3) -0.2192(4) 0.0272(2) 0.0800(X) Uij
O(207) 0.9429(3) -0.2343(4) -0.2535(2) 0.0637(X) Uij
O(208) 1.1879(2) -0.0044(4) -0.0824(1) 0.0441(X) Uij
O(209) 1.2505(2) -0.0901(4) -0.1695(2) 0.0653(X) Uij
O(210) 1.0201(2) -0.0215(4) 0.0804(1) 0.0528(X) Uij
O(211) 0.8808(3) -0.0759(4) 0.1112(2) 0.0691(X) Uij
C(201) 0.8863(3) -0.0118(5) -0.3622(2) 0.0542(X) Uij
C(202) 0.8082(3) 0.0123(5) -0.3183(2) 0.0414(X) Uij
C(203) 0.6995(3) 0.0082(5) -0.3637(2) 0.0490(X) Uij
C(204) 0.6200(3) 0.0283(5) -0.3306(2) 0.0479(X) Uij
C(205) 0.6493(3) 0.0553(4) -0.2507(2) 0.0397(X) Uij
C(206) 0.7590(3) 0.0617(4) -0.2044(2) 0.0355(X) Uij
C(207) 0.8393(3) 0.0377(4) -0.2377(2) 0.0356(X) Uij
C(208) 0.9578(3) 0.0436(4) -0.1873(2) 0.0357(X) Uij
C(209) 0.9807(3) 0.0685(4) -0.0982(2) 0.0357(X) Uij
C(210) 0.8919(3) 0.1183(4) -0.0727(2) 0.0373(X) Uij
C(211) 0.7817(3) 0.0982(4) -0.1243(2) 0.0366(X) Uij
C(212) 0.7017(3) 0.1198(5) -0.0956(2) 0.0467(X) Uij
C(213) 0.5659(3) 0.0812(5) -0.2168(2) 0.0493(X) Uij
C(214) 0.9671(3) 0.2313(5) -0.2307(3) 0.0541(X) Uij
C(215) 0.7706(4) -0.3368(6) -0.2209(3) 0.0756(X) Uij
C(216) 0.8116(3) -0.2660(5) -0.1493(3) 0.0516(X) Uij
C(217) 0.7654(3) -0.2722(5) -0.0920(3) 0.0580(X) Uij
C(218) 0.7993(3) -0.2098(5) -0.0248(3) 0.0547(X) Uij
C(219) 0.8881(3) -0.1384(4) -0.0113(2) 0.0430(X) Uij
C(220) 0.9346(3) -0.1276(4) -0.0702(2) 0.0373(X) Uij
C(221) 0.8974(3) -0.1880(4) -0.1393(2) 0.0403(X) Uij
C(222) 0.9497(3) -0.1705(5) -0.1991(2) 0.0435(X) Uij
C(223) 1.0204(3) -0.0677(4) -0.1869(2) 0.0397(X) Uij
C(224) 1.0977(3) -0.0798(4) -0.1029(2) 0.0398(X) Uij
C(225) 1.0252(3) -0.0432(4) -0.0560(2) 0.0368(X) Uij
C(226) 1.0872(3) -0.0373(5) 0.0315(2) 0.0445(X) Uij
C(227) 0.9279(3) -0.0765(5) 0.0635(2) 0.0494(X) Uij
C(228) 1.2619(3) -0.0204(5) -0.1201(2) 0.0466(X) Uij
C(229) 1.3533(3) 0.0579(5) -0.0921(3) 0.0585(X) Uij
O(301) 0.8432(3) 0.3151(5) 0.4289(2) 0.0877(X) Uij
O(302) 0.9930(4) 0.4035(5) 0.4918(3) 0.1092(X) Uij
C(303) 0.9349(4) 0.3247(6) 0.4876(3) 0.0692(X) Uij
C(304) 0.9535(4) 0.2297(6) 0.5416(3) 0.0807(X) Uij
C(305) 0.8107(6) 0.4061(7) 0.3722(4) 0.1014(X) Uij
C(306) 0.7533(6) 0.4867(8) 0.4057(5) 0.1359(X) Uij
H(1) 0.2848 -0.1727 0.2930 0.0858 Uij
H(2) 0.4530 0.3300 0.0759 0.0858 Uij
H(3) 0.7747 -0.2439 0.4374 0.0752 Uij
H(4) 0.7649 -0.1320 0.4771 0.0752 Uij
H(5) 0.7082 -0.2368 0.4943 0.0858 Uij
H(6) 0.5281 -0.2204 0.4523 0.0858 Uij
H(7) 0.7833 -0.0737 0.2071 0.0858 Uij
H(8) 0.4281 -0.0624 0.0619 0.0858 Uij
H(9) 0.7003 -0.3083 0.2724 0.0858 Uij
H(10) 0.7679 -0.2400 0.2071 0.0858 Uij
H(11) 0.8303 -0.3268 0.2964 0.0858 Uij
H(12) 0.5179 0.1467 0.4220 0.0858 Uij
H(13) 0.5790 0.2321 0.4538 0.0858 Uij
H(14) 0.4597 0.2721 0.3925 0.0858 Uij
H(15) 0.4480 0.3138 0.2686 0.0858 Uij
H(16) 0.8398 -0.0272 0.4164 0.0858 Uij
H(17) 0.8611 0.1524 0.3438 0.0858 Uij
H(18) 0.8518 0.0885 0.1636 0.0858 Uij
H(19) 0.8355 0.2081 0.2074 0.0858 Uij
H(20) 1.1370 -0.0721 0.3796 0.0843 Uij
H(21) 1.1853 0.0356 0.3580 0.0858 Uij
H(22) 1.1014 -0.0318 0.2928 0.0858 Uij
H(23) 0.4767 0.0408 -0.3441 0.0858 Uij
H(24) 0.7905 -0.1926 0.0751 0.0858 Uij
H(25) 0.9071 -0.0880 -0.3548 0.0705 Uij
H(26) 0.9479 0.0333 -0.3420 0.0858 Uij
H(27) 0.8528 0.0021 -0.4165 0.0858 Uij
H(28) 0.6692 -0.0002 -0.4253 0.0858 Uij
H(29) 1.0380 0.1161 -0.0829 0.0858 Uij
H(30) 0.7080 0.1427 -0.0370 0.0858 Uij
H(31) 1.0200 0.2894 -0.2436 0.0858 Uij
H(32) 0.9619 0.2748 -0.1690 0.0928 Uij
H(33) 0.9009 0.2319 -0.2876 0.0858 Uij
H(34) 0.8166 -0.3871 -0.2188 0.0858 Uij
H(35) 0.6920 -0.3771 -0.2283 0.1452 Uij
H(36) 0.7460 -0.2849 -0.2837 0.0858 Uij
H(37) 0.7083 -0.3282 -0.0971 0.0858 Uij
H(38) 1.0555 -0.0680 -0.2243 0.0858 Uij
H(39) 1.1254 -0.1633 -0.0845 0.0858 Uij
H(40) 1.1362 0.0166 0.0428 0.0858 Uij
H(41) 1.1316 -0.1172 0.0494 0.0858 Uij
H(42) 1.3332 0.1184 -0.0661 0.0705 Uij
H(43) 1.4135 0.0214 -0.0573 0.0858 Uij
H(44) 1.3705 0.0851 -0.1364 0.0858 Uij
H(45) 1.0049 0.1950 0.5467 0.1000 Uij
H(46) 0.9987 0.2474 0.6009 0.0858 Uij
H(47) 0.8601 0.2332 0.5523 0.1000 Uij
H(48) 0.8823 0.4339 0.3579 0.0858 Uij
H(49) 0.7457 0.3937 0.3105 0.0955 Uij
H(50) 0.7983 0.5072 0.4592 0.1540 Uij
H(51) 0.7401 0.5543 0.3758 0.1540 Uij
H(52) 0.6882 0.4589 0.4087 0.1540 Uij
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O(101) 0.061(2) -0.007(2) 0.053(2) 0.092(3) 0.004(2) 0.097(2)
O(102) 0.038(1) 0.004(1) 0.013(1) 0.092(3) -0.005(1) 0.050(1)
O(103) 0.063(2) -0.022(2) 0.016(1) 0.102(3) -0.007(2) 0.035(1)
O(104) 0.034(1) -0.002(2) 0.005(1) 0.110(3) 0.025(2) 0.073(2)
O(105) 0.036(2) -0.002(2) 0.025(2) 0.085(3) 0.005(2) 0.107(3)
O(106) 0.054(2) 0.011(2) 0.013(2) 0.067(2) 0.019(2) 0.070(2)
O(107) 0.077(2) 0.014(2) 0.029(1) 0.067(2) 0.003(1) 0.045(2)
O(108) 0.035(1) -0.004(1) 0.016(1) 0.049(2) -0.009(1) 0.059(2)
O(109) 0.053(2) -0.007(2) 0.006(2) 0.103(3) -0.033(2) 0.072(2)
O(110) 0.061(2) 0.001(2) 0.023(1) 0.065(2) 0.007(1) 0.043(1)
O(111) 0.066(2) 0.006(2) 0.010(2) 0.098(3) 0.021(2) 0.051(2)
O(201) 0.039(1) -0.003(2) 0.003(1) 0.094(3) -0.015(2) 0.058(2)
O(202) 0.038(1) 0.000(1) 0.021(1) 0.045(2) 0.006(1) 0.051(1)
O(203) 0.048(2) 0.003(1) 0.016(1) 0.062(2) -0.020(1) 0.052(2)
O(204) 0.037(1) -0.001(1) 0.024(1) 0.074(2) -0.009(2) 0.059(2)
O(205) 0.033(1) -0.001(2) 0.016(1) 0.092(3) -0.007(2) 0.072(2)
O(206) 0.087(2) -0.016(2) 0.068(2) 0.077(2) 0.000(2) 0.103(3)
O(207) 0.083(2) -0.002(2) 0.026(2) 0.054(2) -0.016(2) 0.056(2)
O(208) 0.033(1) 0.000(1) 0.019(1) 0.054(2) -0.004(1) 0.050(1)
O(209) 0.056(2) 0.002(2) 0.040(2) 0.068(2) -0.020(2) 0.084(2)
O(210) 0.054(2) 0.003(1) 0.017(1) 0.068(2) -0.005(1) 0.038(1)
O(211) 0.079(2) 0.007(2) 0.046(2) 0.082(2) 0.000(2) 0.062(2)
O(301) 0.078(2) -0.012(2) -0.003(2) 0.082(3) 0.012(2) 0.082(2)
O(302) 0.098(3) -0.043(3) 0.016(2) 0.110(4) 0.006(3) 0.107(3)
C(101) 0.065(3) -0.005(2) 0.014(2) 0.069(3) 0.008(2) 0.045(2)
C(102) 0.054(2) -0.001(2) 0.021(2) 0.047(2) 0.003(2) 0.042(2)
C(103) 0.067(3) -0.009(2) 0.036(2) 0.061(3) 0.003(2) 0.053(2)
C(104) 0.051(2) -0.009(2) 0.038(2) 0.058(3) -0.007(2) 0.073(3)
C(105) 0.039(2) -0.003(2) 0.024(2) 0.043(2) -0.004(2) 0.061(2)
C(106) 0.035(2) -0.003(2) 0.017(2) 0.037(2) -0.002(2) 0.048(2)
C(107) 0.040(2) -0.002(2) 0.016(2) 0.036(2) -0.005(2) 0.039(2)
C(108) 0.035(2) 0.002(2) 0.011(1) 0.040(2) -0.001(2) 0.037(2)
C(109) 0.036(2) -0.005(2) 0.015(1) 0.042(2) -0.006(2) 0.037(2)
C(110) 0.045(2) -0.008(2) 0.012(2) 0.050(2) -0.003(2) 0.035(2)
C(111) 0.037(2) -0.003(2) 0.009(2) 0.047(2) -0.001(2) 0.041(2)
C(112) 0.045(2) -0.010(2) 0.007(2) 0.085(4) 0.015(3) 0.056(2)
C(113) 0.042(2) -0.003(2) 0.024(2) 0.050(3) -0.001(3) 0.087(3)
C(114) 0.052(2) 0.000(2) 0.023(2) 0.044(2) -0.006(2) 0.071(3)
C(115) 0.088(4) 0.032(3) 0.056(3) 0.094(4) 0.009(3) 0.078(3)
C(116) 0.050(2) 0.001(2) 0.025(2) 0.052(3) -0.003(2) 0.053(2)
C(117) 0.051(2) 0.010(2) 0.025(2) 0.056(3) 0.004(2) 0.071(3)
C(118) 0.041(2) -0.001(2) 0.011(2) 0.048(2) 0.006(2) 0.058(2)
C(119) 0.039(2) -0.008(2) 0.011(2) 0.045(2) -0.002(2) 0.042(2)
C(120) 0.039(2) -0.007(2) 0.014(2) 0.038(2) -0.001(2) 0.039(2)
C(121) 0.040(2) -0.006(2) 0.015(2) 0.043(2) -0.008(2) 0.040(2)
C(122) 0.044(2) -0.007(2) 0.015(2) 0.046(2) -0.007(2) 0.038(2)
C(123) 0.037(2) 0.000(2) 0.009(1) 0.045(2) -0.002(2) 0.035(2)
C(124) 0.038(2) -0.003(2) 0.014(2) 0.043(2) -0.008(2) 0.041(2)
C(125) 0.037(2) -0.002(2) 0.015(1) 0.042(2) -0.002(2) 0.038(2)
C(126) 0.048(2) -0.007(2) 0.022(2) 0.052(3) 0.001(2) 0.048(2)
C(127) 0.054(2) -0.009(2) 0.015(2) 0.056(3) 0.005(2) 0.047(2)
C(128) 0.037(2) -0.008(2) 0.009(2) 0.063(3) 0.004(2) 0.049(2)
C(129) 0.044(2) 0.011(2) 0.026(2) 0.082(4) 0.017(3) 0.090(3)
C(201) 0.053(2) 0.004(2) 0.019(2) 0.073(3) -0.004(2) 0.040(2)
C(202) 0.042(2) 0.002(2) 0.015(1) 0.047(2) 0.003(2) 0.037(2)
C(203) 0.047(2) 0.001(2) 0.011(2) 0.063(3) -0.005(2) 0.035(2)
C(204) 0.036(2) -0.001(2) 0.004(2) 0.054(2) -0.004(2) 0.046(2)
C(205) 0.033(2) 0.001(2) 0.014(2) 0.046(2) 0.000(2) 0.041(2)
C(206) 0.036(2) 0.000(1) 0.015(1) 0.033(2) 0.001(2) 0.040(2)
C(207) 0.035(2) 0.000(1) 0.013(1) 0.036(2) 0.001(1) 0.037(2)
C(208) 0.034(2) -0.001(2) 0.014(1) 0.040(2) 0.000(2) 0.035(2)
C(209) 0.032(2) -0.002(2) 0.010(1) 0.038(2) -0.003(2) 0.036(2)
C(210) 0.040(2) 0.002(2) 0.015(1) 0.037(2) -0.001(2) 0.036(2)
C(211) 0.038(2) 0.002(2) 0.015(1) 0.035(2) 0.000(2) 0.039(2)
C(212) 0.041(2) 0.003(2) 0.018(2) 0.056(2) -0.006(2) 0.047(2)
C(213) 0.037(2) -0.002(2) 0.020(2) 0.054(3) 0.001(2) 0.060(2)
C(214) 0.053(2) 0.000(2) 0.028(2) 0.042(2) 0.008(2) 0.073(3)
C(215) 0.065(3) -0.011(3) 0.022(3) 0.062(3) -0.030(3) 0.097(4)
C(216) 0.043(2) 0.001(2) 0.016(2) 0.036(2) -0.005(2) 0.073(3)
C(217) 0.049(2) -0.005(2) 0.028(2) 0.041(2) -0.005(2) 0.088(3)
C(218) 0.054(2) 0.004(2) 0.039(2) 0.046(2) 0.014(2) 0.077(3)
C(219) 0.040(2) 0.007(2) 0.020(2) 0.041(2) 0.005(2) 0.052(2)
C(220) 0.033(2) 0.005(2) 0.012(1) 0.036(2) 0.006(2) 0.042(2)
C(221) 0.037(2) 0.003(2) 0.014(2) 0.034(2) -0.002(2) 0.050(2)
C(222) 0.042(2) 0.007(2) 0.011(2) 0.044(2) -0.005(2) 0.043(2)
C(223) 0.040(2) 0.005(2) 0.017(2) 0.043(2) 0.001(2) 0.040(2)
C(224) 0.036(2) 0.003(2) 0.014(2) 0.044(2) -0.001(2) 0.041(2)
C(225) 0.031(2) 0.003(2) 0.013(1) 0.041(2) 0.000(2) 0.039(2)
C(226) 0.039(2) 0.004(2) 0.012(2) 0.057(3) 0.001(2) 0.037(2)
C(227) 0.053(2) 0.011(2) 0.022(2) 0.055(3) 0.007(2) 0.045(2)
C(228) 0.038(2) 0.007(2) 0.023(2) 0.056(3) 0.007(2) 0.051(2)
C(229) 0.044(2) 0.000(2) 0.030(2) 0.064(3) 0.007(2) 0.076(3)
C(303) 0.072(3) -0.013(3) 0.014(3) 0.067(3) -0.011(3) 0.063(3)
C(304) 0.080(4) 0.004(3) 0.009(3) 0.088(4) 0.011(3) 0.064(3)
C(305) 0.099(5) -0.003(4) 0.013(4) 0.099(5) 0.027(4) 0.093(4)
C(306) 0.094(5) 0.018(5) 0.022(5) 0.121(7) 0.059(7) 0.176(8)
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 -2 0
-2 -3 2
-1 -1 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(108) O(102) C(114) 114.1(3) no
C(112) O(104) C(113) 120.0(3) no
C(124) O(108) C(128) 116.1(3) no
C(126) O(110) C(127) 117.4(3) no
C(208) O(202) C(214) 114.6(3) no
C(212) O(204) C(213) 120.8(3) no
C(224) O(208) C(228) 116.3(3) no
C(226) O(210) C(227) 119.3(3) no
C(303) O(301) C(305) 118.1(5) no
C(101) C(102) C(103) 115.5(4) no
C(101) C(102) C(107) 124.8(3) no
C(103) C(102) C(107) 119.7(4) no
C(102) C(103) C(104) 121.3(4) no
O(101) C(104) C(103) 117.7(4) no
O(101) C(104) C(105) 122.6(4) no
C(103) C(104) C(105) 119.7(3) no
C(104) C(105) C(106) 119.5(4) no
C(104) C(105) C(113) 119.7(4) no
C(106) C(105) C(113) 120.8(4) no
C(105) C(106) C(107) 120.8(3) no
C(105) C(106) C(111) 115.6(3) no
C(107) C(106) C(111) 123.5(3) no
C(102) C(107) C(106) 118.7(3) no
C(102) C(107) C(108) 121.0(3) no
C(106) C(107) C(108) 120.3(3) no
O(102) C(108) C(107) 110.6(3) no
O(102) C(108) C(109) 108.5(3) no
O(102) C(108) C(123) 106.1(3) no
C(107) C(108) C(109) 116.1(3) no
C(107) C(108) C(123) 111.6(3) no
C(109) C(108) C(123) 103.4(3) no
C(108) C(109) C(110) 118.3(3) no
C(108) C(109) C(125) 105.1(3) no
C(110) C(109) C(125) 113.4(3) no
O(103) C(110) C(109) 122.0(3) no
O(103) C(110) C(111) 121.1(3) no
C(109) C(110) C(111) 116.9(3) no
C(106) C(111) C(110) 121.4(3) no
C(106) C(111) C(112) 121.3(4) no
C(110) C(111) C(112) 117.3(3) no
O(104) C(112) C(111) 123.5(4) no
O(104) C(113) O(105) 115.4(4) no
O(104) C(113) C(105) 118.7(4) no
O(105) C(113) C(105) 126.0(5) no
C(115) C(116) C(117) 118.2(4) no
C(115) C(116) C(121) 122.6(4) no
C(117) C(116) C(121) 119.1(4) no
C(116) C(117) C(118) 122.8(4) no
O(106) C(118) C(117) 118.4(4) no
O(106) C(118) C(119) 122.6(4) no
C(117) C(118) C(119) 119.0(4) no
C(118) C(119) C(120) 119.2(3) no
C(118) C(119) C(127) 118.5(4) no
C(120) C(119) C(127) 122.3(4) no
C(119) C(120) C(121) 121.8(3) no
C(119) C(120) C(125) 117.6(3) no
C(121) C(120) C(125) 120.6(3) no
C(116) C(121) C(120) 118.0(4) no
C(116) C(121) C(122) 123.6(3) no
C(120) C(121) C(122) 118.4(3) no
O(107) C(122) C(121) 123.9(4) no
O(107) C(122) C(123) 119.9(4) no
C(121) C(122) C(123) 116.2(3) no
C(108) C(123) C(122) 110.6(3) no
C(108) C(123) C(124) 105.7(3) no
C(122) C(123) C(124) 106.2(3) no
O(108) C(124) C(123) 111.6(3) no
O(108) C(124) C(125) 108.5(3) no
C(123) C(124) C(125) 101.3(3) no
C(109) C(125) C(120) 111.3(3) no
C(109) C(125) C(124) 101.1(3) no
C(109) C(125) C(126) 116.6(3) no
C(120) C(125) C(124) 107.6(3) no
C(120) C(125) C(126) 109.7(3) no
C(124) C(125) C(126) 110.0(3) no
O(110) C(126) C(125) 113.8(3) no
O(110) C(127) O(111) 117.0(4) no
O(110) C(127) C(119) 119.1(4) no
O(111) C(127) C(119) 123.9(4) no
O(108) C(128) O(109) 124.3(4) no
O(108) C(128) C(129) 110.0(4) no
O(109) C(128) C(129) 125.7(4) no
C(201) C(202) C(203) 115.5(3) no
C(201) C(202) C(207) 124.0(3) no
C(203) C(202) C(207) 120.5(3) no
C(202) C(203) C(204) 121.2(3) no
O(201) C(204) C(203) 117.6(3) no
O(201) C(204) C(205) 123.2(4) no
C(203) C(204) C(205) 119.2(3) no
C(204) C(205) C(206) 120.1(3) no
C(204) C(205) C(213) 119.2(3) no
C(206) C(205) C(213) 120.6(3) no
C(205) C(206) C(207) 120.4(3) no
C(205) C(206) C(211) 116.2(3) no
C(207) C(206) C(211) 123.3(3) no
C(202) C(207) C(206) 118.5(3) no
C(202) C(207) C(208) 121.2(3) no
C(206) C(207) C(208) 120.3(3) no
O(202) C(208) C(207) 111.1(3) no
O(202) C(208) C(209) 108.6(3) no
O(202) C(208) C(223) 103.6(3) no
C(207) C(208) C(209) 115.7(3) no
C(207) C(208) C(223) 113.3(3) no
C(209) C(208) C(223) 103.6(3) no
C(208) C(209) C(210) 118.6(3) no
C(208) C(209) C(225) 104.3(3) no
C(210) C(209) C(225) 113.6(3) no
O(203) C(210) C(209) 120.6(3) no
O(203) C(210) C(211) 122.9(3) no
C(209) C(210) C(211) 116.5(3) no
C(206) C(211) C(210) 121.5(3) no
C(206) C(211) C(212) 120.7(3) no
C(210) C(211) C(212) 117.7(3) no
O(204) C(212) C(211) 123.1(3) no
O(204) C(213) O(205) 116.7(3) no
O(204) C(213) C(205) 118.4(3) no
O(205) C(213) C(205) 124.9(4) no
C(215) C(216) C(217) 119.8(4) no
C(215) C(216) C(221) 122.1(4) no
C(217) C(216) C(221) 118.1(4) no
C(216) C(217) C(218) 122.7(4) no
O(206) C(218) C(217) 118.0(4) no
O(206) C(218) C(219) 121.9(4) no
C(217) C(218) C(219) 120.1(4) no
C(218) C(219) C(220) 118.3(4) no
C(218) C(219) C(227) 119.6(4) no
C(220) C(219) C(227) 122.1(4) no
C(219) C(220) C(221) 121.2(3) no
C(219) C(220) C(225) 116.8(3) no
C(221) C(220) C(225) 121.9(3) no
C(216) C(221) C(220) 119.4(3) no
C(216) C(221) C(222) 122.8(4) no
C(220) C(221) C(222) 117.9(3) no
O(207) C(222) C(221) 124.4(4) no
O(207) C(222) C(223) 120.5(4) no
C(221) C(222) C(223) 115.0(3) no
C(208) C(223) C(222) 113.6(3) no
C(208) C(223) C(224) 105.4(3) no
C(222) C(223) C(224) 104.0(3) no
O(208) C(224) C(223) 114.7(3) no
O(208) C(224) C(225) 106.6(3) no
C(223) C(224) C(225) 100.5(3) no
C(209) C(225) C(220) 110.3(3) no
C(209) C(225) C(224) 100.7(3) no
C(209) C(225) C(226) 116.8(3) no
C(220) C(225) C(224) 108.1(3) no
C(220) C(225) C(226) 109.3(3) no
C(224) C(225) C(226) 111.2(3) no
O(210) C(226) C(225) 113.9(3) no
O(210) C(227) O(211) 118.4(4) no
O(210) C(227) C(219) 119.2(3) no
O(211) C(227) C(219) 122.4(4) no
O(208) C(228) O(209) 121.9(4) no
O(208) C(228) C(229) 111.9(4) no
O(209) C(228) C(229) 126.2(4) no
O(301) C(303) O(302) 121.0(6) no
O(301) C(303) C(304) 111.6(5) no
O(302) C(303) C(304) 127.4(5) no
O(301) C(305) C(306) 106.4(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(101) C(104) 1.366(4) no
O(102) C(108) 1.433(4) no
O(102) C(114) 1.418(5) no
O(103) C(110) 1.211(4) no
O(104) C(112) 1.363(5) no
O(104) C(113) 1.376(5) no
O(105) C(113) 1.221(5) no
O(106) C(118) 1.339(5) no
O(107) C(122) 1.220(4) no
O(108) C(124) 1.439(4) no
O(108) C(128) 1.351(4) no
O(109) C(128) 1.175(5) no
O(110) C(126) 1.448(4) no
O(110) C(127) 1.347(5) no
O(111) C(127) 1.222(5) no
O(201) C(204) 1.352(4) no
O(202) C(208) 1.434(4) no
O(202) C(214) 1.433(5) no
O(203) C(210) 1.204(4) no
O(204) C(212) 1.360(4) no
O(204) C(213) 1.363(5) no
O(205) C(213) 1.215(4) no
O(206) C(218) 1.352(5) no
O(207) C(222) 1.225(4) no
O(208) C(224) 1.447(4) no
O(208) C(228) 1.371(4) no
O(209) C(228) 1.197(5) no
O(210) C(226) 1.448(4) no
O(210) C(227) 1.330(5) no
O(211) C(227) 1.212(4) no
O(301) C(303) 1.323(6) no
O(301) C(305) 1.465(7) no
O(302) C(303) 1.207(6) no
C(101) C(102) 1.504(6) no
C(102) C(103) 1.406(5) no
C(102) C(107) 1.403(5) no
C(103) C(104) 1.378(6) no
C(104) C(105) 1.385(6) no
C(105) C(106) 1.428(5) no
C(105) C(113) 1.438(6) no
C(106) C(107) 1.389(5) no
C(106) C(111) 1.437(5) no
C(107) C(108) 1.532(5) no
C(108) C(109) 1.574(5) no
C(108) C(123) 1.562(5) no
C(109) C(110) 1.500(5) no
C(109) C(125) 1.565(5) no
C(110) C(111) 1.487(5) no
C(111) C(112) 1.329(5) no
C(115) C(116) 1.513(6) no
C(116) C(117) 1.376(6) no
C(116) C(121) 1.420(5) no
C(117) C(118) 1.377(6) no
C(118) C(119) 1.410(5) no
C(119) C(120) 1.384(5) no
C(119) C(127) 1.467(5) no
C(120) C(121) 1.410(5) no
C(120) C(125) 1.513(5) no
C(121) C(122) 1.473(5) no
C(122) C(123) 1.529(5) no
C(123) C(124) 1.516(5) no
C(124) C(125) 1.535(5) no
C(125) C(126) 1.518(5) no
C(128) C(129) 1.503(6) no
C(201) C(202) 1.515(5) no
C(202) C(203) 1.398(5) no
C(202) C(207) 1.404(4) no
C(203) C(204) 1.385(5) no
C(204) C(205) 1.398(5) no
C(205) C(206) 1.415(5) no
C(205) C(213) 1.455(5) no
C(206) C(207) 1.405(4) no
C(206) C(211) 1.440(5) no
C(207) C(208) 1.529(4) no
C(208) C(209) 1.558(4) no
C(208) C(223) 1.575(5) no
C(209) C(210) 1.515(4) no
C(209) C(225) 1.564(5) no
C(210) C(211) 1.465(5) no
C(211) C(212) 1.342(5) no
C(215) C(216) 1.491(6) no
C(216) C(217) 1.359(6) no
C(216) C(221) 1.437(5) no
C(217) C(218) 1.367(6) no
C(218) C(219) 1.410(6) no
C(219) C(220) 1.391(5) no
C(219) C(227) 1.475(6) no
C(220) C(221) 1.384(5) no
C(220) C(225) 1.526(5) no
C(221) C(222) 1.468(5) no
C(222) C(223) 1.524(6) no
C(223) C(224) 1.527(5) no
C(224) C(225) 1.531(4) no
C(225) C(226) 1.519(4) no
C(228) C(229) 1.484(6) no
C(303) C(304) 1.471(8) no
C(305) C(306) 1.480(10) no