#------------------------------------------------------------------------------
#$Date: 2016-08-04 12:14:10 +0300 (Thu, 04 Aug 2016) $
#$Revision: 184830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/48/4344897.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_4344897
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Modulation of the Structure and Properties of Uranyl Ion Coordination
 Polymers Derived from 1,3,5-Benzenetriacetate by Incorporation of Ag(I)
 or Pb(II).
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6799
_journal_page_last               6816
_journal_paper_doi               10.1021/acs.inorgchem.6b01168
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C60 H50 N6 O22 U3'
_chemical_formula_weight         1921.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 114.184(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0486(5)
_cell_length_b                   17.4121(6)
_cell_length_c                   19.6753(5)
_cell_measurement_reflns_used    102973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.26
_cell_volume                     5953.1(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and five ω scans with 2° steps (438 frames)'
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            102973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.263
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.228
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         9092
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+0.3703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7460
_reflns_number_total             9092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01168_si_002.cif
_cod_data_source_block           3
_cod_database_code               4344897
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 0.5000 0.67695(2) 0.7500 0.02716(4) Uani 1 2 d S T P
U2 U 0.36227(2) 0.81516(2) 0.31350(2) 0.02718(4) Uani 1 1 d . . .
O1 O 0.44296(16) 0.67660(13) 0.80148(14) 0.0423(6) Uani 1 1 d . . .
O2 O 0.30450(15) 0.81857(12) 0.36466(14) 0.0413(6) Uani 1 1 d . . .
O3 O 0.41733(14) 0.81082(12) 0.25997(13) 0.0334(5) Uani 1 1 d . . .
O4 O 0.39217(14) 0.66424(14) 0.62860(12) 0.0415(5) Uani 1 1 d . . .
O5 O 0.43393(19) 0.55784(14) 0.68959(14) 0.0654(8) Uani 1 1 d . . .
O6 O 0.44511(12) 0.72765(12) 0.41024(11) 0.0367(5) Uani 1 1 d . . .
O7 O 0.36194(13) 0.67333(12) 0.30903(12) 0.0412(6) Uani 1 1 d . . .
O8 O 0.24733(12) 0.26503(12) 0.29657(11) 0.0390(5) Uani 1 1 d . . .
O9 O 0.22958(12) 0.38914(12) 0.29249(11) 0.0340(5) Uani 1 1 d . . .
O10 O 0.1906(2) 0.19305(17) 0.40703(17) 0.0776(10) Uani 1 1 d . . .
H10A H 0.2170 0.2005 0.3760 0.093 Uiso 1 1 d R U .
H10B H 0.1465 0.1810 0.3739 0.093 Uiso 1 1 d R U .
O11A O 0.4185(3) 0.4017(3) 0.7016(2) 0.0531(13) Uani 0.5 1 d . . P
H11A H 0.4044 0.4517 0.6952 0.064 Uiso 0.5 1 d R U P
H11B H 0.3941 0.3872 0.7298 0.064 Uiso 0.5 1 d R U P
O11B O 0.4568(4) 0.3231(3) 0.6909(3) 0.0705(18) Uani 0.5 1 d . . P
H11C H 0.4536 0.2751 0.7170 0.085 Uiso 0.5 1 d R U P
H11D H 0.4896 0.3141 0.6639 0.085 Uiso 0.5 1 d R U P
N1 N 0.42352(15) 0.80532(15) 0.70727(14) 0.0311(5) Uani 1 1 d . . .
N2 N 0.36474(14) 0.96388(14) 0.34150(13) 0.0307(5) Uani 1 1 d . . .
N3 N 0.49502(13) 0.87941(13) 0.40037(12) 0.0272(5) Uani 1 1 d . . .
C1 C 0.35029(17) 0.51972(18) 0.51256(15) 0.0329(6) Uani 1 1 d . . .
C2 C 0.39046(16) 0.56734(17) 0.48373(16) 0.0325(6) Uani 1 1 d . . .
H2 H 0.4035 0.6181 0.5023 0.039 Uiso 1 1 calc R U .
C3 C 0.41162(15) 0.54086(16) 0.42777(15) 0.0286(6) Uani 1 1 d . . .
C4 C 0.39187(16) 0.46686(16) 0.40148(15) 0.0287(6) Uani 1 1 d . . .
H4 H 0.4053 0.4488 0.3628 0.034 Uiso 1 1 calc R U .
C5 C 0.35297(15) 0.41818(16) 0.43005(14) 0.0275(6) Uani 1 1 d . . .
C6 C 0.33252(16) 0.44553(17) 0.48598(15) 0.0303(6) Uani 1 1 d . . .
H6 H 0.3060 0.4128 0.5061 0.036 Uiso 1 1 calc R U .
C7 C 0.3247(2) 0.5491(2) 0.57169(19) 0.0518(10) Uani 1 1 d . . .
H7A H 0.2793 0.5829 0.5477 0.062 Uiso 1 1 calc R U .
H7B H 0.3086 0.5049 0.5937 0.062 Uiso 1 1 calc R U .
C8 C 0.3864(2) 0.5928(2) 0.63280(18) 0.0471(9) Uani 1 1 d . . .
C9 C 0.45782(17) 0.59128(18) 0.39861(18) 0.0365(7) Uani 1 1 d . . .
H9A H 0.5095 0.5999 0.4388 0.044 Uiso 1 1 calc R U .
H9B H 0.4644 0.5645 0.3572 0.044 Uiso 1 1 calc R U .
C10 C 0.41932(17) 0.66791(18) 0.37123(17) 0.0332(7) Uani 1 1 d . . .
C11 C 0.33366(17) 0.33727(16) 0.40168(16) 0.0311(6) Uani 1 1 d . . .
H11E H 0.3221 0.3071 0.4385 0.037 Uiso 1 1 calc R U .
H11F H 0.3795 0.3141 0.3981 0.037 Uiso 1 1 calc R U .
C12 C 0.26625(18) 0.33040(18) 0.32657(18) 0.0322(7) Uani 1 1 d . . .
C13 C 0.3475(2) 0.8053(2) 0.66886(19) 0.0466(8) Uani 1 1 d . U .
H13 H 0.3218 0.7574 0.6548 0.056 Uiso 1 1 calc R U .
C14 C 0.3036(2) 0.8727(3) 0.6482(2) 0.0566(10) Uani 1 1 d . U .
H14 H 0.2493 0.8700 0.6214 0.068 Uiso 1 1 calc R U .
C15 C 0.3394(3) 0.9417(2) 0.6670(2) 0.0587(10) Uani 1 1 d . U .
H15 H 0.3104 0.9878 0.6523 0.070 Uiso 1 1 calc R U .
C16 C 0.4191(2) 0.9450(2) 0.70792(18) 0.0467(8) Uani 1 1 d . U .
C17 C 0.45920(19) 0.87392(18) 0.72794(15) 0.0345(7) Uani 1 1 d . U .
C18 C 0.4628(2) 1.0146(2) 0.73057(18) 0.0540(9) Uani 1 1 d . U .
H18 H 0.4367 1.0624 0.7168 0.065 Uiso 1 1 calc R U .
C19 C 0.30008(19) 1.00521(18) 0.31415(17) 0.0382(7) Uani 1 1 d . . .
H19 H 0.2526 0.9790 0.2892 0.046 Uiso 1 1 calc R U .
C20 C 0.2987(2) 1.08534(19) 0.32036(17) 0.0440(8) Uani 1 1 d . . .
H20 H 0.2515 1.1127 0.2992 0.053 Uiso 1 1 calc R U .
C21 C 0.3662(2) 1.12319(19) 0.35710(17) 0.0434(8) Uani 1 1 d . . .
H21 H 0.3663 1.1776 0.3606 0.052 Uiso 1 1 calc R U .
C22 C 0.4359(2) 1.08224(18) 0.39001(16) 0.0359(7) Uani 1 1 d . . .
C23 C 0.43185(17) 1.00159(16) 0.38086(14) 0.0283(6) Uani 1 1 d . . .
C24 C 0.50079(17) 0.95696(16) 0.41173(14) 0.0281(6) Uani 1 1 d . . .
C25 C 0.57168(18) 0.99396(18) 0.45105(15) 0.0320(6) Uani 1 1 d . . .
C26 C 0.5735(2) 1.07582(19) 0.46089(16) 0.0382(7) Uani 1 1 d . . .
H26 H 0.6211 1.1007 0.4886 0.046 Uiso 1 1 calc R U .
C27 C 0.5085(2) 1.11777(18) 0.43131(16) 0.0402(8) Uani 1 1 d . . .
H27 H 0.5111 1.1719 0.4381 0.048 Uiso 1 1 calc R U .
C28 C 0.63810(18) 0.9488(2) 0.47656(16) 0.0387(7) Uani 1 1 d . . .
H28 H 0.6870 0.9716 0.5034 0.046 Uiso 1 1 calc R U .
C29 C 0.63246(18) 0.8714(2) 0.46270(16) 0.0379(7) Uani 1 1 d . . .
H29 H 0.6773 0.8402 0.4791 0.045 Uiso 1 1 calc R U .
C30 C 0.55958(17) 0.83891(18) 0.42402(16) 0.0338(6) Uani 1 1 d . . .
H30 H 0.5562 0.7853 0.4143 0.041 Uiso 1 1 calc R U .
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'
U U -9.6767 9.6646 '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
O1 U1 O1 179.60(15) . 2_656
O1 U1 O4 95.30(11) . .
O1 U1 O4 84.66(11) 2_656 .
O1 U1 O4 84.67(11) . 2_656
O1 U1 O4 95.30(11) 2_656 2_656
O4 U1 O4 169.59(11) . 2_656
O1 U1 O5 87.76(11) . .
O1 U1 O5 91.90(11) 2_656 .
O4 U1 O5 52.60(9) . .
O4 U1 O5 117.04(9) 2_656 .
O1 U1 O5 91.90(11) . 2_656
O1 U1 O5 87.76(11) 2_656 2_656
O4 U1 O5 117.04(9) . 2_656
O4 U1 O5 52.61(8) 2_656 2_656
O5 U1 O5 65.37(14) . 2_656
O1 U1 N1 102.23(10) . 2_656
O1 U1 N1 78.12(10) 2_656 2_656
O4 U1 N1 121.84(8) . 2_656
O4 U1 N1 68.14(8) 2_656 2_656
O5 U1 N1 169.37(9) . 2_656
O5 U1 N1 117.24(10) 2_656 2_656
O1 U1 N1 78.12(10) . .
O1 U1 N1 102.23(10) 2_656 .
O4 U1 N1 68.14(8) . .
O4 U1 N1 121.84(8) 2_656 .
O5 U1 N1 117.24(10) . .
O5 U1 N1 169.37(9) 2_656 .
N1 U1 N1 62.31(12) 2_656 .
O3 U2 O2 178.19(10) . .
O3 U2 O6 94.94(9) . .
O2 U2 O6 86.07(9) . .
O3 U2 O9 84.66(9) . 4
O2 U2 O9 94.15(9) . 4
O6 U2 O9 172.92(7) . 4
O3 U2 O8 87.55(9) . 4
O2 U2 O8 90.64(10) . 4
O6 U2 O8 120.43(7) . 4
O9 U2 O8 52.51(7) 4 4
O3 U2 O7 85.96(9) . .
O2 U2 O7 93.47(9) . .
O6 U2 O7 52.85(7) . .
O9 U2 O7 120.10(7) 4 .
O8 U2 O7 68.09(7) 4 .
O3 U2 N2 101.65(8) . .
O2 U2 N2 79.10(9) . .
O6 U2 N2 119.84(7) . .
O9 U2 N2 67.07(7) 4 .
O8 U2 N2 117.72(7) 4 .
O7 U2 N2 170.34(7) . .
O3 U2 N3 76.11(9) . .
O2 U2 N3 105.67(10) . .
O6 U2 N3 67.66(7) . .
O9 U2 N3 118.94(7) 4 .
O8 U2 N3 162.66(7) 4 .
O7 U2 N3 115.63(7) . .
N2 U2 N3 61.41(7) . .
C8 O4 U1 95.0(2) . .
C8 O5 U1 93.4(2) . .
C10 O6 U2 94.22(17) . .
C10 O7 U2 92.95(18) . .
C12 O8 U2 93.90(18) . 4_545
C12 O9 U2 94.15(18) . 4_545
H10A O10 H10B 99.1 . .
H11A O11A H11B 99.2 . .
H11C O11B H11D 109.4 . .
C13 N1 C17 117.8(3) . .
C13 N1 U1 121.1(2) . .
C17 N1 U1 120.93(19) . .
C19 N2 C23 117.7(3) . .
C19 N2 U2 120.6(2) . .
C23 N2 U2 121.56(19) . .
C30 N3 C24 117.9(3) . .
C30 N3 U2 120.31(19) . .
C24 N3 U2 120.96(18) . .
C6 C1 C2 119.4(3) . .
C6 C1 C7 119.8(3) . .
C2 C1 C7 120.7(3) . .
C1 C2 C3 120.5(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 118.7(3) . .
C4 C3 C9 120.7(3) . .
C2 C3 C9 120.5(3) . .
C3 C4 C5 121.8(3) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C4 C5 C6 118.7(3) . .
C4 C5 C11 120.8(3) . .
C6 C5 C11 120.5(3) . .
C1 C6 C5 120.9(3) . .
C1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C8 C7 C1 113.0(3) . .
C8 C7 H7A 109.0 . .
C1 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
C1 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
O4 C8 O5 118.9(3) . .
O4 C8 C7 120.8(4) . .
O5 C8 C7 120.3(3) . .
C10 C9 C3 112.0(2) . .
C10 C9 H9A 109.2 . .
C3 C9 H9A 109.2 . .
C10 C9 H9B 109.2 . .
C3 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
O6 C10 O7 119.4(3) . .
O6 C10 C9 119.9(3) . .
O7 C10 C9 120.7(3) . .
C5 C11 C12 114.6(2) . .
C5 C11 H11E 108.6 . .
C12 C11 H11E 108.6 . .
C5 C11 H11F 108.6 . .
C12 C11 H11F 108.6 . .
H11E C11 H11F 107.6 . .
O8 C12 O9 119.4(3) . .
O8 C12 C11 119.5(3) . .
O9 C12 C11 121.1(3) . .
N1 C13 C14 123.1(4) . .
N1 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C15 C14 C13 119.3(4) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C14 C15 C16 120.0(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 117.2(4) . .
C15 C16 C18 124.7(3) . .
C17 C16 C18 118.2(4) . .
N1 C17 C16 122.6(3) . .
N1 C17 C17 117.90(17) . 2_656
C16 C17 C17 119.5(2) . 2_656
C18 C18 C16 122.3(2) 2_656 .
C18 C18 H18 118.8 2_656 .
C16 C18 H18 118.8 . .
N2 C19 C20 123.3(3) . .
N2 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C21 C20 C19 118.8(3) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C20 C21 C22 120.4(3) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C23 116.9(3) . .
C21 C22 C27 123.6(3) . .
C23 C22 C27 119.5(3) . .
N2 C23 C22 122.7(3) . .
N2 C23 C24 117.7(3) . .
C22 C23 C24 119.6(3) . .
N3 C24 C25 122.5(3) . .
N3 C24 C23 118.0(3) . .
C25 C24 C23 119.5(3) . .
C28 C25 C24 117.6(3) . .
C28 C25 C26 122.8(3) . .
C24 C25 C26 119.5(3) . .
C27 C26 C25 120.9(3) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 C22 121.1(3) . .
C26 C27 H27 119.5 . .
C22 C27 H27 119.5 . .
C29 C28 C25 119.8(3) . .
C29 C28 H28 120.1 . .
C25 C28 H28 120.1 . .
C28 C29 C30 119.0(3) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
N3 C30 C29 123.1(3) . .
N3 C30 H30 118.4 . .
C29 C30 H30 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.763(3) .
U1 O1 1.763(3) 2_656
U1 O4 2.440(2) .
U1 O4 2.440(2) 2_656
U1 O5 2.464(2) .
U1 O5 2.464(2) 2_656
U1 N1 2.612(2) 2_656
U1 N1 2.612(2) .
U2 O3 1.766(2) .
U2 O2 1.771(2) .
U2 O6 2.444(2) .
U2 O9 2.4657(19) 4
U2 O8 2.471(2) 4
U2 O7 2.471(2) .
U2 N2 2.644(2) .
U2 N3 2.651(2) .
O4 C8 1.254(4) .
O5 C8 1.269(4) .
O6 C10 1.266(4) .
O7 C10 1.267(4) .
O8 C12 1.265(4) .
O8 U2 2.471(2) 4_545
O9 C12 1.265(4) .
O9 U2 2.4657(19) 4_545
O10 H10A 0.9470 .
O10 H10B 0.8510 .
O11A H11A 0.9032 .
O11A H11B 0.8939 .
O11B H11C 0.9951 .
O11B H11D 0.9842 .
N1 C13 1.331(4) .
N1 C17 1.352(4) .
N2 C19 1.335(4) .
N2 C23 1.362(4) .
N3 C30 1.326(4) .
N3 C24 1.366(4) .
C1 C6 1.383(4) .
C1 C2 1.396(4) .
C1 C7 1.523(4) .
C2 C3 1.397(4) .
C2 H2 0.9500 .
C3 C4 1.382(4) .
C3 C9 1.513(4) .
C4 C5 1.387(4) .
C4 H4 0.9500 .
C5 C6 1.393(4) .
C5 C11 1.504(4) .
C6 H6 0.9500 .
C7 C8 1.500(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C10 1.512(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 C12 1.514(4) .
C11 H11E 0.9900 .
C11 H11F 0.9900 .
C13 C14 1.400(5) .
C13 H13 0.9500 .
C14 C15 1.357(6) .
C14 H14 0.9500 .
C15 C16 1.398(6) .
C15 H15 0.9500 .
C16 C17 1.422(4) .
C16 C18 1.435(5) .
C17 C17 1.437(6) 2_656
C18 C18 1.305(8) 2_656
C18 H18 0.9500 .
C19 C20 1.402(4) .
C19 H19 0.9500 .
C20 C21 1.358(5) .
C20 H20 0.9500 .
C21 C22 1.410(5) .
C21 H21 0.9500 .
C22 C23 1.414(4) .
C22 C27 1.427(5) .
C23 C24 1.430(4) .
C24 C25 1.407(4) .
C25 C28 1.397(4) .
C25 C26 1.437(4) .
C26 C27 1.347(5) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.370(5) .
C28 H28 0.9500 .
C29 C30 1.400(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10A O8 0.95 2.18 3.064(4) 153.9 .
O10 H10B O11A 0.85 2.08 2.823(5) 146.2 7_556
O10 H10B O11B 0.85 1.86 2.692(7) 165.9 7_556
O11A H11A O5 0.90 1.95 2.755(5) 147.7 .
O11A H11B O7 0.89 2.17 3.034(5) 163.0 6_566
O11B H11C O3 1.00 1.98 2.947(6) 164.1 6_566
O11B H11D O6 0.98 2.38 3.357(7) 169.6 5_666
