#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/04/7010462.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_7010462
loop_
_publ_author_name
'Thuéry, Pierre'
'Nierlich, Martine'
'Vicens, Jacques'
'Masci, Bernardo'
_publ_section_title
;
 Uranyl ion complexation by medium and large homooxacalixarenes: from
 mono- to poly-uranate complexes
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              867
_journal_paper_doi               10.1039/b009364p
_journal_year                    2001
_chemical_formula_sum            'C76 H106 N2 O8'
_chemical_formula_weight         1175.63
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.815(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8354(19)
_cell_length_b                   10.1184(6)
_cell_length_c                   32.3655(27)
_cell_measurement_reflns_used    44684
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      5.11
_cell_volume                     6819.9(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ 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  0.148
_diffrn_reflns_av_sigmaI/netI    0.261
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            44684
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         5.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         12162
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.2750
_refine_ls_R_factor_gt           0.1027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.3044
_reflns_number_gt                4359
_reflns_number_total             12162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009364p.txt
_cod_data_source_block           4
_cod_original_cell_volume        6820(1)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010462
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_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
O1 O 0.82386(18) 0.0386(4) 0.27864(12) 0.0414(10) Uani 1 1 d . . .
H1O H 0.8172 0.0744 0.3103 0.050 Uiso 1 1 d R . .
O2 O 0.81628(18) 0.1027(4) 0.36174(12) 0.0392(10) Uani 1 1 d . . .
H2O H 0.7817 0.1028 0.3815 0.047 Uiso 1 1 d R . .
O3 O 0.78345(19) 0.0520(4) 0.43992(12) 0.0393(10) Uani 1 1 d . . .
O4 O 0.6601(2) 0.0883(4) 0.39009(12) 0.0424(10) Uani 1 1 d . . .
H4O H 0.6333 0.1102 0.3616 0.051 Uiso 1 1 d R . .
O5 O 0.58235(18) 0.0951(4) 0.32785(11) 0.0352(9) Uani 1 1 d . . .
O6 O 0.58870(18) 0.0909(4) 0.25190(12) 0.0392(10) Uani 1 1 d . . .
H6O H 0.5806 0.0828 0.2877 0.047 Uiso 1 1 d R . .
O7 O 0.69140(19) 0.0501(4) 0.20986(12) 0.0404(10) Uani 1 1 d . . .
H7O H 0.6480 0.0673 0.2301 0.049 Uiso 1 1 d R . .
O8 O 0.81142(17) -0.0642(4) 0.18486(11) 0.0333(9) Uani 1 1 d . . .
C1 C 0.8856(3) 0.0383(5) 0.26563(17) 0.0326(14) Uani 1 1 d . . .
C2 C 0.9342(3) 0.1211(5) 0.28275(18) 0.0349(14) Uani 1 1 d . . .
C3 C 0.9957(3) 0.1109(5) 0.26792(17) 0.0320(13) Uani 1 1 d . . .
H3 H 1.0269 0.1687 0.2783 0.038 Uiso 1 1 calc R . .
C4 C 1.0131(3) 0.0193(6) 0.23856(18) 0.0360(14) Uani 1 1 d . . .
C5 C 0.9638(3) -0.0599(6) 0.22144(17) 0.0337(14) Uani 1 1 d . . .
H5 H 0.9737 -0.1208 0.2011 0.040 Uiso 1 1 calc R . .
C6 C 0.9008(3) -0.0502(5) 0.23398(17) 0.0351(14) Uani 1 1 d . . .
C7 C 1.0828(3) -0.0019(6) 0.22453(19) 0.0417(15) Uani 1 1 d . . .
C8 C 1.1297(3) 0.0851(7) 0.2488(2) 0.0556(18) Uani 1 1 d . . .
H8A H 1.1721 0.0730 0.2387 0.083 Uiso 1 1 calc R . .
H8B H 1.1294 0.0612 0.2775 0.083 Uiso 1 1 calc R . .
H8C H 1.1172 0.1759 0.2457 0.083 Uiso 1 1 calc R . .
C9 C 1.1009(3) -0.1452(6) 0.2320(2) 0.058(2) Uani 1 1 d . . .
H9A H 1.0749 -0.2009 0.2142 0.087 Uiso 1 1 calc R . .
H9B H 1.0940 -0.1677 0.2603 0.087 Uiso 1 1 calc R . .
H9C H 1.1454 -0.1579 0.2260 0.087 Uiso 1 1 calc R . .
C10 C 1.0882(3) 0.0342(7) 0.1794(2) 0.0543(18) Uani 1 1 d . . .
H10A H 1.1310 0.0159 0.1708 0.081 Uiso 1 1 calc R . .
H10B H 1.0791 0.1265 0.1758 0.081 Uiso 1 1 calc R . .
H10C H 1.0580 -0.0170 0.1631 0.081 Uiso 1 1 calc R . .
C11 C 0.9204(3) 0.2137(6) 0.31789(17) 0.0372(15) Uani 1 1 d . . .
H11A H 0.8768 0.2469 0.3149 0.045 Uiso 1 1 calc R . .
H11B H 0.9496 0.2882 0.3176 0.045 Uiso 1 1 calc R . .
C12 C 0.9290(3) 0.1371(5) 0.35899(18) 0.0381(15) Uani 1 1 d . . .
C13 C 0.8776(3) 0.0816(6) 0.37900(19) 0.0375(15) Uani 1 1 d . . .
C14 C 0.8869(3) 0.0073(6) 0.41407(18) 0.0363(14) Uani 1 1 d . . .
C15 C 0.9489(3) -0.0165(6) 0.42903(19) 0.0398(15) Uani 1 1 d . . .
H15 H 0.9549 -0.0669 0.4529 0.048 Uiso 1 1 calc R . .
C16 C 1.0030(3) 0.0332(6) 0.40924(19) 0.0398(15) Uani 1 1 d . . .
C17 C 0.9902(3) 0.1126(6) 0.37526(18) 0.0391(15) Uani 1 1 d . . .
H17 H 1.0248 0.1520 0.3625 0.047 Uiso 1 1 calc R . .
C18 C 1.0713(3) 0.0060(7) 0.4249(2) 0.0501(18) Uani 1 1 d . . .
C19 C 1.1111(4) -0.0340(8) 0.3877(2) 0.067(2) Uani 1 1 d . . .
H19A H 1.0923 -0.1107 0.3747 0.100 Uiso 1 1 calc R . .
H19B H 1.1543 -0.0538 0.3970 0.100 Uiso 1 1 calc R . .
H19C H 1.1116 0.0375 0.3682 0.100 Uiso 1 1 calc R . .
C20 C 1.0982(4) 0.1339(8) 0.4450(3) 0.083(3) Uani 1 1 d . . .
H20A H 1.0990 0.2028 0.4246 0.124 Uiso 1 1 calc R . .
H20B H 1.1410 0.1181 0.4558 0.124 Uiso 1 1 calc R . .
H20C H 1.0713 0.1603 0.4671 0.124 Uiso 1 1 calc R . .
C21 C 1.0760(3) -0.1056(7) 0.4568(2) 0.061(2) Uani 1 1 d . . .
H21A H 1.0537 -0.0804 0.4811 0.092 Uiso 1 1 calc R . .
H21B H 1.1204 -0.1221 0.4640 0.092 Uiso 1 1 calc R . .
H21C H 1.0570 -0.1843 0.4452 0.092 Uiso 1 1 calc R . .
C22 C 0.8300(3) -0.0511(6) 0.43577(19) 0.0398(15) Uani 1 1 d . . .
H22A H 0.8118 -0.1236 0.4197 0.048 Uiso 1 1 calc R . .
H22B H 0.8435 -0.0844 0.4628 0.048 Uiso 1 1 calc R . .
C23 C 0.7273(3) 0.0086(6) 0.46065(19) 0.0385(15) Uani 1 1 d . . .
H23A H 0.7390 -0.0174 0.4887 0.046 Uiso 1 1 calc R . .
H23B H 0.7090 -0.0676 0.4464 0.046 Uiso 1 1 calc R . .
C24 C 0.6796(3) 0.1155(6) 0.46134(18) 0.0404(15) Uani 1 1 d . . .
C25 C 0.6440(3) 0.1491(6) 0.42540(19) 0.0399(15) Uani 1 1 d . . .
C26 C 0.5942(3) 0.2445(7) 0.4271(2) 0.0466(16) Uani 1 1 d . . .
C27 C 0.5858(3) 0.3084(7) 0.4647(2) 0.0547(18) Uani 1 1 d . . .
H27 H 0.5538 0.3722 0.4658 0.066 Uiso 1 1 calc R . .
C28 C 0.6221(3) 0.2832(7) 0.50068(17) 0.058(2) Uani 1 1 d D . .
C29 C 0.6677(3) 0.1865(7) 0.4977(2) 0.0541(18) Uani 1 1 d . . .
H29 H 0.6924 0.1664 0.5213 0.065 Uiso 1 1 calc R . .
C30 C 0.6124(3) 0.3590(8) 0.5403(2) 0.079(3) Uani 1 1 d D . .
C31A C 0.5510(6) 0.3251(15) 0.5605(4) 0.081(5) Uiso 0.61(2) 1 d PD . .
C31B C 0.5830(12) 0.2577(18) 0.5715(4) 0.082(9) Uiso 0.39(2) 1 d PD . .
C32A C 0.6721(5) 0.3683(16) 0.5675(4) 0.056(5) Uiso 0.61(2) 1 d PD . .
C32B C 0.6759(7) 0.403(2) 0.5605(6) 0.056(8) Uiso 0.39(2) 1 d PD . .
C33A C 0.5952(7) 0.5067(9) 0.5287(4) 0.080(6) Uiso 0.61(2) 1 d PD . .
C33B C 0.5532(8) 0.439(2) 0.5420(6) 0.088(9) Uiso 0.39(2) 1 d PD . .
C34 C 0.5558(3) 0.2869(6) 0.38888(19) 0.0448(17) Uani 1 1 d . . .
H34A H 0.5341 0.3689 0.3952 0.054 Uiso 1 1 calc R . .
H34B H 0.5857 0.3059 0.3673 0.054 Uiso 1 1 calc R . .
C35 C 0.5067(3) 0.1925(6) 0.37174(19) 0.0401(15) Uani 1 1 d . . .
C36 C 0.5212(3) 0.1057(6) 0.34054(19) 0.0396(15) Uani 1 1 d . . .
C37 C 0.4727(3) 0.0246(6) 0.3220(2) 0.0431(16) Uani 1 1 d . . .
C38 C 0.4111(3) 0.0333(7) 0.3363(2) 0.0485(17) Uani 1 1 d . . .
H38 H 0.3796 -0.0207 0.3242 0.058 Uiso 1 1 calc R . .
C39 C 0.3939(3) 0.1169(7) 0.3672(2) 0.059(2) Uani 1 1 d D . .
C40 C 0.4418(4) 0.1981(7) 0.3853(2) 0.0547(19) Uani 1 1 d . . .
H40 H 0.4313 0.2562 0.4063 0.066 Uiso 1 1 calc R . .
C41 C 0.3224(4) 0.1214(7) 0.3825(2) 0.072(2) Uani 1 1 d D . .
C42A C 0.3116(5) 0.2446(10) 0.4074(4) 0.084(5) Uiso 0.77(2) 1 d PD . .
C42B C 0.3259(12) 0.150(6) 0.4288(5) 0.14(3) Uiso 0.23(2) 1 d PD . .
C43A C 0.3108(6) -0.0086(11) 0.4053(4) 0.109(6) Uiso 0.77(2) 1 d PD . .
C43B C 0.2882(13) -0.004(4) 0.368(2) 0.16(3) Uiso 0.23(2) 1 d PD . .
C44 C 0.2769(5) 0.1311(10) 0.3434(3) 0.102(3) Uiso 1 1 d . . .
C45 C 0.4872(3) -0.0634(6) 0.2865(2) 0.0450(17) Uani 1 1 d . . .
H45A H 0.4579 -0.1379 0.2866 0.054 Uiso 1 1 calc R . .
H45B H 0.5304 -0.0978 0.2906 0.054 Uiso 1 1 calc R . .
C46 C 0.4820(3) 0.0033(6) 0.24471(19) 0.0414(15) Uani 1 1 d . . .
C47 C 0.5329(3) 0.0772(5) 0.2297(2) 0.0391(15) Uani 1 1 d . . .
C48 C 0.5283(3) 0.1353(6) 0.19023(19) 0.0382(15) Uani 1 1 d . . .
C49 C 0.4709(3) 0.1194(6) 0.1665(2) 0.0459(17) Uani 1 1 d . . .
H49 H 0.4680 0.1569 0.1403 0.055 Uiso 1 1 calc R . .
C50 C 0.4186(3) 0.0498(6) 0.18084(19) 0.0509(18) Uani 1 1 d D . .
C51 C 0.4250(3) -0.0085(6) 0.2203(2) 0.0441(16) Uani 1 1 d . . .
H51 H 0.3908 -0.0561 0.2305 0.053 Uiso 1 1 calc R . .
C52 C 0.3558(4) 0.0325(7) 0.1557(2) 0.072(2) Uani 1 1 d D . .
C53A C 0.3664(9) 0.035(3) 0.1095(3) 0.117(10) Uiso 0.57(3) 1 d PD . .
C54A C 0.3148(9) -0.079(2) 0.1712(8) 0.149(10) Uiso 0.57(3) 1 d PD . .
C55A C 0.3093(5) 0.1448(15) 0.1689(5) 0.075(6) Uiso 0.57(3) 1 d PD . .
C55B C 0.2976(5) 0.057(4) 0.1807(7) 0.122(12) Uiso 0.43(3) 1 d PD . .
C54B C 0.3429(11) -0.1183(12) 0.1511(8) 0.100(10) Uiso 0.43(3) 1 d PD . .
C53B C 0.3628(7) 0.079(2) 0.1111(3) 0.052(6) Uiso 0.43(3) 1 d PD . .
C56 C 0.5843(3) 0.2032(6) 0.17214(19) 0.0406(15) Uani 1 1 d . . .
H56A H 0.6098 0.2446 0.1941 0.049 Uiso 1 1 calc R . .
H56B H 0.5689 0.2722 0.1535 0.049 Uiso 1 1 calc R . .
C57 C 0.6263(3) 0.1085(5) 0.14873(17) 0.0316(13) Uani 1 1 d . . .
C58 C 0.6746(3) 0.0321(5) 0.16845(17) 0.0344(14) Uani 1 1 d . . .
C59 C 0.7086(3) -0.0601(6) 0.14733(18) 0.0356(14) Uani 1 1 d . . .
C60 C 0.6941(3) -0.0824(6) 0.10563(18) 0.0377(14) Uani 1 1 d . . .
H60 H 0.7169 -0.1468 0.0918 0.045 Uiso 1 1 calc R . .
C61 C 0.6467(3) -0.0122(6) 0.08389(18) 0.0389(15) Uani 1 1 d . . .
C62 C 0.6139(3) 0.0828(6) 0.10676(18) 0.0399(15) Uani 1 1 d . . .
H62 H 0.5819 0.1317 0.0932 0.048 Uiso 1 1 calc R . .
C63 C 0.6270(3) -0.0391(5) 0.03866(18) 0.0392(15) Uani 1 1 d . . .
C64 C 0.6232(4) 0.0913(6) 0.0142(2) 0.064(2) Uani 1 1 d . . .
H64A H 0.6096 0.0734 -0.0139 0.096 Uiso 1 1 calc R . .
H64B H 0.6648 0.1323 0.0145 0.096 Uiso 1 1 calc R . .
H64C H 0.5930 0.1496 0.0266 0.096 Uiso 1 1 calc R . .
C65 C 0.6740(3) -0.1288(7) 0.0176(2) 0.0527(18) Uani 1 1 d . . .
H65A H 0.6759 -0.2124 0.0316 0.079 Uiso 1 1 calc R . .
H65B H 0.7158 -0.0888 0.0185 0.079 Uiso 1 1 calc R . .
H65C H 0.6601 -0.1421 -0.0107 0.079 Uiso 1 1 calc R . .
C66 C 0.5604(3) -0.1050(7) 0.0374(2) 0.0583(19) Uani 1 1 d . . .
H66A H 0.5613 -0.1815 0.0549 0.087 Uiso 1 1 calc R . .
H66B H 0.5494 -0.1309 0.0095 0.087 Uiso 1 1 calc R . .
H66C H 0.5291 -0.0435 0.0469 0.087 Uiso 1 1 calc R . .
C67 C 0.7584(3) -0.1447(6) 0.16989(19) 0.0372(15) Uani 1 1 d . . .
H67A H 0.7389 -0.1888 0.1930 0.045 Uiso 1 1 calc R . .
H67B H 0.7739 -0.2119 0.1513 0.045 Uiso 1 1 calc R . .
C68 C 0.8485(3) -0.1369(5) 0.21564(17) 0.0329(14) Uani 1 1 d . . .
H68A H 0.8673 -0.2142 0.2031 0.039 Uiso 1 1 calc R . .
H68B H 0.8207 -0.1665 0.2373 0.039 Uiso 1 1 calc R . .
N1 N 0.8285(2) 0.1842(5) 0.14915(16) 0.0405(13) Uani 1 1 d . . .
H1N H 0.8206 0.0840 0.1605 0.049 Uiso 1 1 d R . .
C69 C 0.7963(3) 0.3009(6) 0.1683(2) 0.0462(16) Uani 1 1 d . . .
H69A H 0.8115 0.3808 0.1552 0.055 Uiso 1 1 calc R . .
H69B H 0.7505 0.2947 0.1626 0.055 Uiso 1 1 calc R . .
C70 C 0.8078(3) 0.3132(7) 0.2140(2) 0.0567(19) Uani 1 1 d . . .
H70A H 0.7973 0.2313 0.2271 0.085 Uiso 1 1 calc R . .
H70B H 0.7813 0.3825 0.2244 0.085 Uiso 1 1 calc R . .
H70C H 0.8521 0.3338 0.2197 0.085 Uiso 1 1 calc R . .
C71 C 0.8046(3) 0.1700(6) 0.1050(2) 0.0495(17) Uani 1 1 d . . .
H71A H 0.8133 0.2513 0.0904 0.059 Uiso 1 1 calc R . .
H71B H 0.7584 0.1580 0.1047 0.059 Uiso 1 1 calc R . .
C72 C 0.8344(3) 0.0559(7) 0.0822(2) 0.0538(18) Uani 1 1 d . . .
H72A H 0.8781 0.0770 0.0763 0.081 Uiso 1 1 calc R . .
H72B H 0.8106 0.0404 0.0568 0.081 Uiso 1 1 calc R . .
H72C H 0.8334 -0.0221 0.0991 0.081 Uiso 1 1 calc R . .
C73 C 0.9011(3) 0.1847(6) 0.1538(2) 0.0462(16) Uani 1 1 d . . .
H73A H 0.9131 0.1981 0.1827 0.055 Uiso 1 1 calc R . .
H73B H 0.9172 0.0989 0.1457 0.055 Uiso 1 1 calc R . .
C74 C 0.9329(3) 0.2892(6) 0.1285(2) 0.0519(18) Uani 1 1 d . . .
H74A H 0.9239 0.2730 0.0997 0.078 Uiso 1 1 calc R . .
H74B H 0.9784 0.2868 0.1339 0.078 Uiso 1 1 calc R . .
H74C H 0.9165 0.3745 0.1359 0.078 Uiso 1 1 calc R . .
N2 N 0.9072(6) 0.3153(12) 0.0140(5) 0.030(4) Uani 0.50 1 d PDU . .
C75 C 0.9456(6) 0.3969(13) 0.0054(5) 0.016(4) Uani 0.50 1 d PDU . .
C76 C 1.0000 0.5000 0.0000 0.085(7) Uani 0.50 2 d SPDU . .
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'
N N 0.0061 0.0033 '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 O2 112.5(3) . . ?
C13 O2 O3 81.4(3) . . ?
C13 O2 O1 105.8(3) . . ?
O3 O2 O1 152.90(19) . . ?
C23 O3 C22 112.6(4) . . ?
C23 O3 O2 137.1(3) . . ?
C22 O3 O2 81.8(3) . . ?
C25 O4 O5 119.3(4) . . ?
C36 O5 O6 112.6(3) . . ?
C36 O5 O4 110.1(3) . . ?
O6 O5 O4 137.4(2) . . ?
C47 O6 O5 117.3(4) . . ?
C47 O6 O7 114.4(4) . . ?
O5 O6 O7 126.45(19) . . ?
C58 O7 O6 109.8(3) . . ?
C68 O8 C67 109.4(4) . . ?
C68 O8 N1 132.2(3) . . ?
C67 O8 N1 118.3(3) . . ?
O1 C1 C6 117.6(5) . . ?
O1 C1 C2 123.2(5) . . ?
C6 C1 C2 119.2(5) . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 C11 120.5(5) . . ?
C1 C2 C11 120.8(5) . . ?
C4 C3 C2 123.6(6) . . ?
C3 C4 C5 116.8(5) . . ?
C3 C4 C7 124.2(5) . . ?
C5 C4 C7 119.1(5) . . ?
C6 C5 C4 122.0(5) . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 C68 121.5(5) . . ?
C1 C6 C68 118.8(5) . . ?
C10 C7 C8 107.1(5) . . ?
C10 C7 C9 111.0(6) . . ?
C8 C7 C9 108.6(5) . . ?
C10 C7 C4 110.4(5) . . ?
C8 C7 C4 111.2(5) . . ?
C9 C7 C4 108.5(5) . . ?
C2 C11 C12 108.6(5) . . ?
C17 C12 C13 117.7(6) . . ?
C17 C12 C11 119.8(6) . . ?
C13 C12 C11 122.3(5) . . ?
C14 C13 O2 121.3(5) . . ?
C14 C13 C12 121.2(6) . . ?
O2 C13 C12 117.5(5) . . ?
C13 C14 C15 119.3(6) . . ?
C13 C14 C22 120.4(5) . . ?
C15 C14 C22 120.3(5) . . ?
C14 C15 C16 122.0(6) . . ?
C17 C16 C15 115.7(5) . . ?
C17 C16 C18 121.7(6) . . ?
C15 C16 C18 122.5(6) . . ?
C12 C17 C16 123.9(6) . . ?
C16 C18 C21 113.5(6) . . ?
C16 C18 C19 108.0(5) . . ?
C21 C18 C19 108.0(6) . . ?
C16 C18 C20 108.2(6) . . ?
C21 C18 C20 108.7(6) . . ?
C19 C18 C20 110.6(6) . . ?
O3 C22 C14 107.5(5) . . ?
O3 C23 C24 110.1(5) . . ?
C29 C24 C25 117.9(6) . . ?
C29 C24 C23 121.7(6) . . ?
C25 C24 C23 120.4(5) . . ?
O4 C25 C24 116.9(5) . . ?
O4 C25 C26 122.9(6) . . ?
C24 C25 C26 120.1(5) . . ?
C27 C26 C25 117.5(6) . . ?
C27 C26 C34 120.2(6) . . ?
C25 C26 C34 122.0(5) . . ?
C26 C27 C28 124.4(6) . . ?
C29 C28 C27 115.6(5) . . ?
C29 C28 C30 122.1(5) . . ?
C27 C28 C30 122.2(6) . . ?
C28 C29 C24 124.3(6) . . ?
C31A C30 C32A 117.6(9) . . ?
C33B C30 C28 116.2(8) . . ?
C31A C30 C28 113.0(6) . . ?
C32A C30 C28 113.5(6) . . ?
C33B C30 C31B 89.4(13) . . ?
C28 C30 C31B 106.1(7) . . ?
C31A C30 C33A 97.4(9) . . ?
C32A C30 C33A 105.0(9) . . ?
C28 C30 C33A 108.2(6) . . ?
C33B C30 C32B 122.7(12) . . ?
C28 C30 C32B 112.0(7) . . ?
C31B C30 C32B 105.5(13) . . ?
C35 C34 C26 117.4(5) . . ?
C36 C35 C40 118.6(6) . . ?
C36 C35 C34 121.1(6) . . ?
C40 C35 C34 120.2(6) . . ?
O5 C36 C35 120.1(6) . . ?
O5 C36 C37 119.3(5) . . ?
C35 C36 C37 120.6(6) . . ?
C38 C37 C36 118.5(6) . . ?
C38 C37 C45 120.6(6) . . ?
C36 C37 C45 120.8(6) . . ?
C39 C38 C37 123.6(7) . . ?
C38 C39 C40 117.7(6) . . ?
C38 C39 C41 121.1(7) . . ?
C40 C39 C41 121.2(6) . . ?
C39 C40 C35 121.0(6) . . ?
C42A C41 C43A 115.1(8) . . ?
C43B C41 C44 62(3) . . ?
C42A C41 C44 106.5(7) . . ?
C43A C41 C44 110.1(8) . . ?
C43B C41 C42B 118(3) . . ?
C44 C41 C42B 142.5(14) . . ?
C43B C41 C39 108.6(9) . . ?
C42A C41 C39 110.4(6) . . ?
C43A C41 C39 106.9(6) . . ?
C44 C41 C39 107.6(7) . . ?
C42B C41 C39 107.2(9) . . ?
C44 C43B C41 60.1(16) . . ?
C43B C44 C41 57.5(13) . . ?
C37 C45 C46 114.3(5) . . ?
C47 C46 C51 119.1(6) . . ?
C47 C46 C45 121.0(5) . . ?
C51 C46 C45 119.9(6) . . ?
O6 C47 C46 121.3(5) . . ?
O6 C47 C48 118.2(5) . . ?
C46 C47 C48 120.5(5) . . ?
C47 C48 C49 118.7(6) . . ?
C47 C48 C56 121.1(5) . . ?
C49 C48 C56 120.0(6) . . ?
C50 C49 C48 122.4(6) . . ?
C49 C50 C51 117.5(5) . . ?
C49 C50 C52 123.2(5) . . ?
C51 C50 C52 119.3(5) . . ?
C50 C51 C46 121.8(6) . . ?
C54A C52 C53A 116.0(14) . . ?
C55B C52 C50 112.8(8) . . ?
C54A C52 C50 113.1(8) . . ?
C53A C52 C50 111.9(8) . . ?
C55B C52 C53B 124.1(14) . . ?
C50 C52 C53B 111.2(7) . . ?
C55B C52 C54B 94.4(16) . . ?
C50 C52 C54B 107.8(7) . . ?
C53B C52 C54B 103.3(14) . . ?
C54A C52 C55A 95.2(13) . . ?
C53A C52 C55A 111.7(12) . . ?
C50 C52 C55A 107.4(6) . . ?
C48 C56 C57 112.1(5) . . ?
C62 C57 C58 116.5(5) . . ?
C62 C57 C56 120.7(5) . . ?
C58 C57 C56 122.4(5) . . ?
C59 C58 O7 116.9(5) . . ?
C59 C58 C57 121.6(5) . . ?
O7 C58 C57 121.5(5) . . ?
C58 C59 C60 119.6(5) . . ?
C58 C59 C67 120.2(5) . . ?
C60 C59 C67 120.1(5) . . ?
C61 C60 C59 122.5(6) . . ?
C60 C61 C62 115.6(5) . . ?
C60 C61 C63 123.8(5) . . ?
C62 C61 C63 120.4(5) . . ?
C57 C62 C61 124.2(5) . . ?
C65 C63 C66 108.9(5) . . ?
C65 C63 C61 112.3(5) . . ?
C66 C63 C61 108.5(5) . . ?
C65 C63 C64 107.7(5) . . ?
C66 C63 C64 109.1(5) . . ?
C61 C63 C64 110.3(5) . . ?
O8 C67 C59 110.3(4) . . ?
O8 C68 C6 109.9(4) . . ?
C71 N1 C69 109.2(5) . . ?
C71 N1 C73 113.2(5) . . ?
C69 N1 C73 114.4(5) . . ?
C71 N1 O8 105.3(3) . . ?
C69 N1 O8 118.2(4) . . ?
C73 N1 O8 95.9(3) . . ?
C70 C69 N1 114.5(5) . . ?
N1 C71 C72 114.0(5) . . ?
C74 C73 N1 113.8(5) . . ?
N2 C75 C76 172.4(17) . . ?
C75 C76 C75 179.998(1) . 3_765 ?
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 1.366(7) . ?
O1 O2 2.776(6) . ?
O2 C13 1.394(7) . ?
O2 O3 2.691(6) . ?
O3 C23 1.435(7) . ?
O3 C22 1.434(7) . ?
O4 C25 1.350(7) . ?
O4 O5 2.545(5) . ?
O5 C36 1.355(7) . ?
O5 O6 2.466(5) . ?
O6 C47 1.353(7) . ?
O6 O7 2.605(6) . ?
O7 C58 1.387(6) . ?
O8 C68 1.442(6) . ?
O8 C67 1.445(6) . ?
O8 N1 2.794(6) . ?
C1 C6 1.405(8) . ?
C1 C2 1.414(8) . ?
C2 C3 1.386(8) . ?
C2 C11 1.508(8) . ?
C3 C4 1.384(8) . ?
C4 C5 1.402(8) . ?
C4 C7 1.550(8) . ?
C5 C6 1.390(8) . ?
C6 C68 1.507(8) . ?
C7 C10 1.512(9) . ?
C7 C8 1.516(9) . ?
C7 C9 1.517(9) . ?
C11 C12 1.545(8) . ?
C12 C17 1.387(8) . ?
C12 C13 1.389(8) . ?
C13 C14 1.370(8) . ?
C14 C15 1.387(8) . ?
C14 C22 1.515(8) . ?
C15 C16 1.407(8) . ?
C16 C17 1.381(8) . ?
C16 C18 1.521(8) . ?
C18 C21 1.530(9) . ?
C18 C19 1.539(10) . ?
C18 C20 1.545(10) . ?
C23 C24 1.470(8) . ?
C24 C29 1.408(9) . ?
C24 C25 1.402(8) . ?
C25 C26 1.418(9) . ?
C26 C27 1.395(9) . ?
C26 C34 1.513(8) . ?
C27 C28 1.393(9) . ?
C28 C29 1.369(9) . ?
C28 C30 1.514(8) . ?
C30 C33B 1.478(9) . ?
C30 C31A 1.495(8) . ?
C30 C32A 1.502(8) . ?
C30 C31B 1.575(9) . ?
C30 C33A 1.581(8) . ?
C30 C32B 1.521(9) . ?
C34 C35 1.493(9) . ?
C35 C36 1.379(8) . ?
C35 C40 1.435(9) . ?
C36 C37 1.420(9) . ?
C37 C38 1.381(9) . ?
C37 C45 1.490(9) . ?
C38 C39 1.369(9) . ?
C39 C40 1.405(10) . ?
C39 C41 1.583(10) . ?
C41 C43B 1.517(10) . ?
C41 C42A 1.506(8) . ?
C41 C43A 1.531(8) . ?
C41 C44 1.560(12) . ?
C41 C42B 1.527(10) . ?
C43B C44 1.59(6) . ?
C45 C46 1.513(8) . ?
C46 C47 1.398(8) . ?
C46 C51 1.409(8) . ?
C47 C48 1.408(8) . ?
C48 C49 1.409(8) . ?
C48 C56 1.490(8) . ?
C49 C50 1.391(9) . ?
C50 C51 1.410(8) . ?
C50 C52 1.528(8) . ?
C52 C55B 1.500(9) . ?
C52 C54A 1.509(9) . ?
C52 C53A 1.518(9) . ?
C52 C53B 1.529(9) . ?
C52 C54B 1.556(9) . ?
C52 C55A 1.561(8) . ?
C56 C57 1.516(8) . ?
C57 C62 1.399(8) . ?
C57 C58 1.406(8) . ?
C58 C59 1.369(8) . ?
C59 C60 1.392(8) . ?
C59 C67 1.513(8) . ?
C60 C61 1.390(8) . ?
C61 C62 1.403(8) . ?
C61 C63 1.532(8) . ?
C63 C65 1.514(9) . ?
C63 C66 1.537(9) . ?
C63 C64 1.540(8) . ?
N1 C71 1.505(8) . ?
N1 C69 1.501(8) . ?
N1 C73 1.516(8) . ?
C69 C70 1.495(9) . ?
C71 C72 1.514(9) . ?
C73 C74 1.502(9) . ?
N2 C75 1.188(8) . ?
C75 C76 1.555(8) . ?
C76 C75 1.555(8) 3_765 ?
