#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205294.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_7205294
loop_
_publ_author_name
'Bhattacharya, Sagarika'
'Mondal, Suraj'
'Sasmal, Sujit'
'Sparkes, Hazel A.'
'Howard, Judith A. K.'
'Nayak, Malabika'
'Mohanta, Sasankasekhar'
_publ_section_title
;
 Bis(nitrate)diaquauranyl(vi) synthon to generate [1 × 2 + 1
 × 1] and [1 × 1 + 1 × 1] co-crystalized 3d⋯5f
 self-assemblies
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              1029
_journal_paper_doi               10.1039/c0ce00332h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2(C24 H22 N2 Ni O4), H4 N2 O10 U'
_chemical_formula_sum            'C48 H48 N6 Ni2 O18 U'
_chemical_formula_weight         1352.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.475(3)
_cell_angle_beta                 88.426(2)
_cell_angle_gamma                77.801(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5289(3)
_cell_length_b                   11.6487(4)
_cell_length_c                   11.8174(4)
_cell_measurement_reflns_used    8387
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.611
_cell_measurement_theta_min      2.567
_cell_volume                     1207.05(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    4.202
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0216
_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)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                4038
_reflns_number_total             4246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00332H.TXT
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205294
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
U1 U 0.0000 0.5000 1.0000 0.01060(6) Uani 1 2 d SD . .
Ni1 Ni -0.02876(4) 0.77611(3) 0.49818(3) 0.00990(9) Uani 1 1 d . . .
O1 O 0.0792(2) 0.86232(18) 0.81871(19) 0.0167(5) Uani 1 1 d . . .
O2 O -0.0052(2) 0.82319(17) 0.63036(18) 0.0121(4) Uani 1 1 d . . .
O3 O 0.1296(2) 0.65344(17) 0.56617(19) 0.0142(5) Uani 1 1 d . . .
O4 O 0.3481(2) 0.50246(18) 0.69681(19) 0.0168(5) Uani 1 1 d . . .
O5 O -0.1555(2) 0.67936(19) 0.8453(2) 0.0195(5) Uani 1 1 d . . .
O7 O -0.2535(2) 0.60640(18) 1.01257(19) 0.0168(5) Uani 1 1 d . . .
O6 O -0.3736(2) 0.76867(19) 0.8701(2) 0.0233(5) Uani 1 1 d . . .
O8 O 0.0505(2) 0.59805(18) 1.07005(19) 0.0160(5) Uani 1 1 d . . .
O9 O 0.1173(2) 0.60028(19) 0.8209(2) 0.0170(5) Uani 1 1 d D . .
N1 N -0.1891(3) 0.9010(2) 0.4319(2) 0.0115(5) Uani 1 1 d . . .
N2 N -0.0500(3) 0.7251(2) 0.3683(2) 0.0118(5) Uani 1 1 d . . .
N3 N -0.2659(3) 0.6887(2) 0.9072(2) 0.0160(6) Uani 1 1 d . . .
C1 C 0.2671(4) 0.7871(3) 0.9692(3) 0.0224(8) Uani 1 1 d . . .
H1A H 0.2533 0.7019 0.9869 0.034 Uiso 1 1 calc R . .
H1B H 0.3027 0.7959 1.0422 0.034 Uiso 1 1 calc R . .
H1C H 0.3371 0.8042 0.9067 0.034 Uiso 1 1 calc R . .
C2 C 0.1261(3) 0.8780(3) 0.9258(3) 0.0172(7) Uani 1 1 d . . .
H2A H 0.0543 0.8613 0.9880 0.021 Uiso 1 1 calc R . .
H2B H 0.1385 0.9645 0.9084 0.021 Uiso 1 1 calc R . .
C3 C -0.0405(3) 0.9440(3) 0.7564(3) 0.0140(7) Uani 1 1 d . . .
C4 C -0.1184(3) 1.0431(3) 0.7873(3) 0.0169(7) Uani 1 1 d . . .
H4 H -0.0928 1.0549 0.8591 0.020 Uiso 1 1 calc R . .
C5 C -0.2345(3) 1.1259(3) 0.7133(3) 0.0203(7) Uani 1 1 d . . .
H5 H -0.2867 1.1940 0.7348 0.024 Uiso 1 1 calc R . .
C6 C -0.2731(3) 1.1095(3) 0.6107(3) 0.0208(7) Uani 1 1 d . . .
H6 H -0.3507 1.1673 0.5602 0.025 Uiso 1 1 calc R . .
C7 C -0.1979(3) 1.0062(3) 0.5785(3) 0.0149(7) Uani 1 1 d . . .
C8 C -0.0805(3) 0.9216(3) 0.6524(3) 0.0131(6) Uani 1 1 d . . .
C9 C -0.2444(3) 0.9922(3) 0.4726(3) 0.0165(7) Uani 1 1 d . . .
H9 H -0.3225 1.0541 0.4266 0.020 Uiso 1 1 calc R . .
C10 C -0.2498(3) 0.8938(3) 0.3273(3) 0.0118(6) Uani 1 1 d . . .
C11 C -0.3783(3) 0.9649(3) 0.2661(3) 0.0157(7) Uani 1 1 d . . .
H11 H -0.4345 1.0275 0.2932 0.019 Uiso 1 1 calc R . .
C12 C -0.4245(3) 0.9447(3) 0.1662(3) 0.0179(7) Uani 1 1 d . . .
H12 H -0.5129 0.9930 0.1249 0.021 Uiso 1 1 calc R . .
C13 C -0.3416(3) 0.8534(3) 0.1257(3) 0.0171(7) Uani 1 1 d . . .
H13 H -0.3721 0.8416 0.0553 0.021 Uiso 1 1 calc R . .
C14 C -0.2159(3) 0.7805(3) 0.1874(3) 0.0164(7) Uani 1 1 d . . .
H14 H -0.1604 0.7179 0.1599 0.020 Uiso 1 1 calc R . .
C15 C -0.1701(3) 0.7981(3) 0.2894(3) 0.0127(6) Uani 1 1 d . . .
C16 C 0.0286(3) 0.6257(3) 0.3498(3) 0.0135(7) Uani 1 1 d . . .
H16 H 0.0031 0.6077 0.2813 0.016 Uiso 1 1 calc R . .
C17 C 0.1477(3) 0.5440(3) 0.4237(3) 0.0119(6) Uani 1 1 d . . .
C18 C 0.2213(3) 0.4388(3) 0.3934(3) 0.0139(7) Uani 1 1 d . . .
H18 H 0.1896 0.4247 0.3246 0.017 Uiso 1 1 calc R . .
C19 C 0.3358(3) 0.3590(3) 0.4621(3) 0.0148(7) Uani 1 1 d . . .
H19 H 0.3849 0.2900 0.4404 0.018 Uiso 1 1 calc R . .
C20 C 0.3831(3) 0.3772(3) 0.5652(3) 0.0149(7) Uani 1 1 d . . .
H20 H 0.4634 0.3202 0.6127 0.018 Uiso 1 1 calc R . .
C21 C 0.3138(3) 0.4769(3) 0.5977(3) 0.0129(6) Uani 1 1 d . . .
C22 C 0.1926(3) 0.5626(3) 0.5278(3) 0.0122(6) Uani 1 1 d . . .
C23 C 0.4869(3) 0.4418(3) 0.7572(3) 0.0156(7) Uani 1 1 d . . .
H23A H 0.5614 0.4376 0.6978 0.019 Uiso 1 1 calc R . .
H23B H 0.4856 0.3558 0.8100 0.019 Uiso 1 1 calc R . .
C24 C 0.5190(4) 0.5177(3) 0.8305(3) 0.0217(7) Uani 1 1 d . . .
H24A H 0.5189 0.6027 0.7773 0.033 Uiso 1 1 calc R . .
H24B H 0.6135 0.4796 0.8722 0.033 Uiso 1 1 calc R . .
H24C H 0.4454 0.5201 0.8897 0.033 Uiso 1 1 calc R . .
H9A H 0.081(3) 0.6729(19) 0.777(2) 0.030(11) Uiso 1 1 d D . .
H9B H 0.178(3) 0.565(3) 0.788(3) 0.038(12) Uiso 1 1 d D . .
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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
O8 U1 O8 180.00(7) 2_567 . ?
O8 U1 O9 89.72(9) 2_567 2_567 ?
O8 U1 O9 90.28(9) . 2_567 ?
O8 U1 O9 90.28(9) 2_567 . ?
O8 U1 O9 89.72(9) . . ?
O9 U1 O9 180.000(1) 2_567 . ?
O8 U1 O5 92.13(8) 2_567 2_567 ?
O8 U1 O5 87.87(8) . 2_567 ?
O9 U1 O5 64.22(7) 2_567 2_567 ?
O9 U1 O5 115.78(7) . 2_567 ?
O8 U1 O5 87.87(8) 2_567 . ?
O8 U1 O5 92.13(8) . . ?
O9 U1 O5 115.78(7) 2_567 . ?
O9 U1 O5 64.22(7) . . ?
O5 U1 O5 180.000(1) 2_567 . ?
O8 U1 O7 93.46(8) 2_567 . ?
O8 U1 O7 86.54(8) . . ?
O9 U1 O7 65.12(7) 2_567 . ?
O9 U1 O7 114.88(7) . . ?
O5 U1 O7 128.96(7) 2_567 . ?
O5 U1 O7 51.04(7) . . ?
O8 U1 O7 86.54(8) 2_567 2_567 ?
O8 U1 O7 93.46(8) . 2_567 ?
O9 U1 O7 114.88(7) 2_567 2_567 ?
O9 U1 O7 65.12(7) . 2_567 ?
O5 U1 O7 51.04(7) 2_567 2_567 ?
O5 U1 O7 128.96(7) . 2_567 ?
O7 U1 O7 180.0 . 2_567 ?
O8 U1 N3 91.25(8) 2_567 . ?
O8 U1 N3 88.75(8) . . ?
O9 U1 N3 90.67(7) 2_567 . ?
O9 U1 N3 89.33(7) . . ?
O5 U1 N3 154.64(7) 2_567 . ?
O5 U1 N3 25.36(7) . . ?
O7 U1 N3 25.69(7) . . ?
O7 U1 N3 154.31(7) 2_567 . ?
O8 U1 N3 88.75(8) 2_567 2_567 ?
O8 U1 N3 91.25(8) . 2_567 ?
O9 U1 N3 89.33(7) 2_567 2_567 ?
O9 U1 N3 90.67(7) . 2_567 ?
O5 U1 N3 25.36(7) 2_567 2_567 ?
O5 U1 N3 154.64(7) . 2_567 ?
O7 U1 N3 154.31(7) . 2_567 ?
O7 U1 N3 25.69(7) 2_567 2_567 ?
N3 U1 N3 180.0 . 2_567 ?
O3 Ni1 N2 95.29(9) . . ?
O3 Ni1 N1 178.97(10) . . ?
N2 Ni1 N1 85.73(10) . . ?
O3 Ni1 O2 83.44(8) . . ?
N2 Ni1 O2 178.59(9) . . ?
N1 Ni1 O2 95.54(9) . . ?
C3 O1 C2 117.8(2) . . ?
C8 O2 Ni1 126.77(19) . . ?
C22 O3 Ni1 127.47(19) . . ?
C21 O4 C23 118.4(2) . . ?
N3 O5 U1 97.61(17) . . ?
N3 O7 U1 96.83(16) . . ?
U1 O9 H9A 120.0(19) . . ?
U1 O9 H9B 126(2) . . ?
H9A O9 H9B 113(3) . . ?
C9 N1 C10 120.4(2) . . ?
C9 N1 Ni1 125.6(2) . . ?
C10 N1 Ni1 114.02(18) . . ?
C16 N2 C15 119.9(3) . . ?
C16 N2 Ni1 126.0(2) . . ?
C15 N2 Ni1 113.97(18) . . ?
O6 N3 O5 122.9(3) . . ?
O6 N3 O7 122.6(3) . . ?
O5 N3 O7 114.5(2) . . ?
O6 N3 U1 178.1(2) . . ?
O5 N3 U1 57.03(14) . . ?
O6 N3 U1 57.48(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 107.3(2) . . ?
O1 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 C4 124.9(3) . . ?
O1 C3 C8 114.4(2) . . ?
C4 C3 C8 120.7(3) . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C9 C7 C8 122.1(3) . . ?
C9 C7 C6 118.1(3) . . ?
C8 C7 C6 119.8(3) . . ?
O2 C8 C7 124.1(3) . . ?
O2 C8 C3 117.8(3) . . ?
C7 C8 C3 118.1(3) . . ?
N1 C9 C7 125.6(3) . . ?
N1 C9 H9 117.2 . . ?
C7 C9 H9 117.2 . . ?
C11 C10 C15 119.6(3) . . ?
C11 C10 N1 127.1(3) . . ?
C15 C10 N1 113.2(3) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 119.8(3) . . ?
C14 C15 N2 127.3(3) . . ?
C10 C15 N2 112.9(3) . . ?
N2 C16 C17 125.2(3) . . ?
N2 C16 H16 117.4 . . ?
C17 C16 H16 117.4 . . ?
C22 C17 C16 121.4(3) . . ?
C22 C17 C18 119.6(3) . . ?
C16 C17 C18 118.9(3) . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
O4 C21 C20 125.6(3) . . ?
O4 C21 C22 114.0(2) . . ?
C20 C21 C22 120.4(3) . . ?
O3 C22 C17 124.6(3) . . ?
O3 C22 C21 117.0(3) . . ?
C17 C22 C21 118.4(2) . . ?
O4 C23 C24 107.3(2) . . ?
O4 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
O4 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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
U1 O8 1.7628(19) 2_567 ?
U1 O8 1.7628(19) . ?
U1 O9 2.421(2) 2_567 ?
U1 O9 2.421(2) . ?
U1 O5 2.488(2) 2_567 ?
U1 O5 2.488(2) . ?
U1 O7 2.496(2) . ?
U1 O7 2.496(2) 2_567 ?
U1 N3 2.940(3) . ?
U1 N3 2.940(3) 2_567 ?
Ni1 O3 1.8310(19) . ?
Ni1 N2 1.851(2) . ?
Ni1 N1 1.852(2) . ?
Ni1 O2 1.853(2) . ?
O1 C3 1.367(4) . ?
O1 C2 1.434(4) . ?
O2 C8 1.318(3) . ?
O3 C22 1.312(3) . ?
O4 C21 1.364(4) . ?
O4 C23 1.441(3) . ?
O5 N3 1.270(3) . ?
O7 N3 1.283(3) . ?
O6 N3 1.209(3) . ?
O9 H9A 0.834(17) . ?
O9 H9B 0.801(17) . ?
N1 C9 1.315(4) . ?
N1 C10 1.414(4) . ?
N2 C16 1.321(4) . ?
N2 C15 1.421(4) . ?
C1 C2 1.504(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.387(4) . ?
C3 C8 1.416(4) . ?
C4 C5 1.399(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.360(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.426(4) . ?
C6 H6 0.9500 . ?
C7 C9 1.409(4) . ?
C7 C8 1.413(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 C15 1.406(4) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C16 C17 1.414(4) . ?
C16 H16 0.9500 . ?
C17 C22 1.411(4) . ?
C17 C18 1.428(4) . ?
C18 C19 1.353(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.423(4) . ?
C23 C24 1.504(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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
O9 H9A O1 0.834(17) 2.41(3) 2.988(3) 127(3) .
O9 H9A O2 0.834(17) 2.05(2) 2.851(3) 162(3) .
O9 H9B O3 0.801(17) 2.50(3) 2.868(3) 110(3) .
O9 H9B O4 0.801(17) 2.064(18) 2.858(3) 171(3) .
