#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:37:24 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/69/7246907.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_7246907
loop_
_publ_author_name
'Thuéry, Pierre'
'Atoini, Youssef'
'Harrowfield, Jack'
_publ_section_title
;
 Triple-armed aliphatic tricarboxylic acids as sources of ligands for
 uranyl ion: influence of bridgehead functionalization
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3904
_journal_page_last               3915
_journal_paper_doi               10.1039/D3CE00526G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C36 H64 Cu N6 O22 U2'
_chemical_formula_weight         1472.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2023-05-23 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.7971(13)
_cell_angle_beta                 98.3735(14)
_cell_angle_gamma                110.7704(13)
_cell_formula_units_Z            1
_cell_length_a                   11.3872(4)
_cell_length_b                   11.5224(4)
_cell_length_c                   12.7894(5)
_cell_measurement_reflns_used    9429
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5374
_cell_measurement_theta_min      2.1993
_cell_volume                     1335.95(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53010
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.87
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.517
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent intense purple'
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             711
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.891
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0186
_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)+(0.0100P)²+1.6601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                6523
_reflns_number_total             6907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00526g1.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246903--7246909.cif.
;
_cod_database_code               7246907
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.85623(2) 0.82500(2) 0.74974(2) 0.00962(3) Uani d . . . 1 . .
Cu Cu1 0.500000 0.000000 0.500000 0.01717(9) Uani d . P S 1 . .
O O1 0.73533(16) 0.67351(18) 0.74829(15) 0.0139(3) Uani d . . . 1 . .
O O2 0.98100(17) 0.97166(19) 0.74981(17) 0.0190(4) Uani d . . . 1 . .
O O3 0.92902(17) 0.65807(19) 0.61850(15) 0.0160(4) Uani d . . . 1 . .
O O4 0.76507(17) 0.67485(18) 0.52197(15) 0.0142(3) Uani d . . . 1 . .
O O5 0.30539(16) 0.11713(18) 0.31435(15) 0.0134(3) Uani d . . . 1 . .
O O6 0.47977(19) 0.0741(2) 0.33828(19) 0.0230(4) Uani d . . . 1 . .
O O7 0.84632(18) -0.0259(2) -0.06548(16) 0.0195(4) Uani d . . . 1 . .
O O8 0.97987(17) 0.17081(19) 0.11471(15) 0.0161(4) Uani d . . . 1 . .
O O9 0.6444(2) 0.4019(2) 0.05396(19) 0.0318(5) Uani d . . . 1 . .
O O10 0.50142(19) 0.1845(2) -0.01063(17) 0.0246(4) Uani d . . . 1 . .
O O11 0.5157(2) 0.3926(2) 0.5586(2) 0.0282(5) Uani d . . D 1 . .
H H11A 0.568(2) 0.4773(18) 0.618(2) 0.042000 Uiso d U . D 1 . .
H H11B 0.4416(18) 0.391(3) 0.535(3) 0.042000 Uiso d U . D 1 . .
N N1 0.6010(2) 0.2968(2) 0.06547(18) 0.0118(4) Uani d . . . 1 . .
N N2 0.7028(2) 0.1221(3) 0.5967(2) 0.0235(5) Uani d . . . 1 . .
H H2 0.719639 0.086832 0.653882 0.028000 Uiso calc U . R 1 . .
N N3 0.4813(2) 0.1654(3) 0.6258(2) 0.0242(5) Uani d . . . 1 . .
H H3 0.473960 0.223973 0.587915 0.029000 Uiso calc U . R 1 . .
C C1 0.6819(2) 0.3039(2) 0.1787(2) 0.0094(4) Uani d . . . 1 . .
C C2 0.7376(2) 0.4592(2) 0.2863(2) 0.0113(4) Uani d . . . 1 . .
H H2A 0.799749 0.527194 0.267963 0.014000 Uiso calc U . R 1 . .
H H2B 0.662847 0.482928 0.295705 0.014000 Uiso calc U . R 1 . .
C C3 0.8114(3) 0.4776(3) 0.4067(2) 0.0164(5) Uani d . . . 1 . .
H H3A 0.758009 0.392946 0.412539 0.020000 Uiso calc U . R 1 . .
H H3B 0.898120 0.478320 0.404047 0.020000 Uiso calc U . R 1 . .
C C4 0.8377(2) 0.6122(2) 0.5205(2) 0.0120(4) Uani d . . . 1 . .
C C5 0.5895(2) 0.1896(2) 0.2009(2) 0.0106(4) Uani d . . . 1 . .
H H5A 0.544704 0.095894 0.122846 0.013000 Uiso calc U . R 1 . .
H H5B 0.645174 0.179810 0.260633 0.013000 Uiso calc U . R 1 . .
C C6 0.4820(2) 0.2195(3) 0.2487(2) 0.0134(5) Uani d . . . 1 . .
H H6A 0.522045 0.322912 0.311912 0.016000 Uiso calc U . R 1 . .
H H6B 0.410329 0.200006 0.180280 0.016000 Uiso calc U . R 1 . .
C C7 0.4202(2) 0.1296(2) 0.3039(2) 0.0121(4) Uani d . . . 1 . .
C C8 0.7968(2) 0.2745(2) 0.1459(2) 0.0122(4) Uani d . . . 1 . .
H H8A 0.850103 0.348208 0.127988 0.015000 Uiso calc U . R 1 . .
H H8B 0.856096 0.287104 0.218844 0.015000 Uiso calc U . R 1 . .
C C9 0.7548(2) 0.1257(3) 0.0371(2) 0.0147(5) Uani d . . . 1 . .
H H9A 0.684170 0.052134 0.044534 0.018000 Uiso calc U . R 1 . .
H H9B 0.716011 0.121502 -0.039612 0.018000 Uiso calc U . R 1 . .
C C10 0.8693(2) 0.0892(3) 0.0284(2) 0.0114(4) Uani d . . . 1 . .
C C11 0.7221(3) 0.2695(3) 0.6781(3) 0.0394(8) Uani d . . . 1 . .
H H11C 0.720634 0.318857 0.630811 0.047000 Uiso calc U . R 1 . .
H H11D 0.809671 0.326760 0.745550 0.047000 Uiso calc U . R 1 . .
C C12 0.6106(3) 0.2568(3) 0.7296(3) 0.0365(8) Uani d . . . 1 . .
H H12A 0.615313 0.212753 0.780951 0.044000 Uiso calc U . R 1 . .
H H12B 0.618752 0.353583 0.781589 0.044000 Uiso calc U . R 1 . .
C C13 0.8054(3) 0.1173(4) 0.5354(3) 0.0273(6) Uani d . . . 1 . .
C C14 0.8110(3) 0.1989(4) 0.4669(4) 0.0427(9) Uani d . . . 1 . .
H H14A 0.719880 0.176789 0.425532 0.064000 Uiso calc U . R 1 . .
H H14B 0.853254 0.169589 0.405763 0.064000 Uiso calc U . R 1 . .
H H14C 0.863337 0.302784 0.525275 0.064000 Uiso calc U . R 1 . .
C C15 0.9444(3) 0.1853(4) 0.6305(4) 0.0439(9) Uani d . . . 1 . .
H H15A 0.970669 0.286064 0.689683 0.066000 Uiso calc U . R 1 . .
H H15B 1.009733 0.181324 0.588791 0.066000 Uiso calc U . R 1 . .
H H15C 0.941347 0.131992 0.673759 0.066000 Uiso calc U . R 1 . .
C C16 0.3625(3) 0.1281(4) 0.6643(3) 0.0296(7) Uani d . . . 1 . .
H H16 0.366157 0.067529 0.701102 0.035000 Uiso calc U . R 1 . .
C C17 0.2345(3) 0.0397(4) 0.5524(3) 0.0307(7) Uani d . . . 1 . .
H H17A 0.159605 0.042735 0.582355 0.037000 Uiso calc U . R 1 . .
H H17B 0.242745 0.089113 0.504512 0.037000 Uiso calc U . R 1 . .
C C18 0.3606(4) 0.2623(5) 0.7607(3) 0.0487(10) Uani d . . . 1 . .
H H18A 0.360487 0.324985 0.727447 0.073000 Uiso calc U . R 1 . .
H H18B 0.440144 0.314682 0.834459 0.073000 Uiso calc U . R 1 . .
H H18C 0.279906 0.233204 0.781901 0.073000 Uiso calc U . R 1 . .
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'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 U1 O1 . . 177.43(8) ?
O2 U1 O7 . 1_566 93.02(8) ?
O1 U1 O7 . 1_566 88.64(7) ?
O2 U1 O5 . 2_666 89.60(7) ?
O1 U1 O5 . 2_666 92.66(7) ?
O7 U1 O5 1_566 2_666 78.05(6) ?
O2 U1 O8 . 2_766 89.94(8) ?
O1 U1 O8 . 2_766 88.42(7) ?
O7 U1 O8 1_566 2_766 80.13(6) ?
O5 U1 O8 2_666 2_766 158.11(6) ?
O2 U1 O3 . . 90.84(7) ?
O1 U1 O3 . . 86.82(7) ?
O7 U1 O3 1_566 . 154.79(6) ?
O5 U1 O3 2_666 . 126.92(6) ?
O8 U1 O3 2_766 . 74.96(6) ?
O2 U1 O4 . . 93.10(7) ?
O1 U1 O4 . . 86.35(7) ?
O7 U1 O4 1_566 . 151.46(6) ?
O5 U1 O4 2_666 . 74.15(6) ?
O8 U1 O4 2_766 . 127.72(6) ?
O3 U1 O4 . . 52.83(5) ?
N3 Cu1 N3 2_656 . 180.00(13) ?
N3 Cu1 N2 2_656 . 93.94(10) ?
N3 Cu1 N2 . . 86.07(10) ?
N3 Cu1 N2 2_656 2_656 86.07(10) ?
N3 Cu1 N2 . 2_656 93.93(10) ?
N2 Cu1 N2 . 2_656 180.000000 ?
C4 O3 U1 . . 94.03(14) ?
C4 O4 U1 . . 92.53(13) ?
C7 O5 U1 . 2_666 137.17(15) ?
C10 O7 U1 . 1_544 159.00(18) ?
C10 O8 U1 . 2_766 143.35(17) ?
H11A O11 H11B . . 106.1(16) ?
O9 N1 O10 . . 123.1(2) ?
O9 N1 C1 . . 117.90(19) ?
O10 N1 C1 . . 118.88(19) ?
C11 N2 C13 . . 114.4(2) ?
C11 N2 Cu1 . . 105.15(18) ?
C13 N2 Cu1 . . 122.34(19) ?
C11 N2 H2 . . 104.400000 ?
C13 N2 H2 . . 104.400000 ?
Cu1 N2 H2 . . 104.400000 ?
C12 N3 C16 . . 113.5(2) ?
C12 N3 Cu1 . . 106.31(18) ?
C16 N3 Cu1 . . 117.15(19) ?
C12 N3 H3 . . 106.400000 ?
C16 N3 H3 . . 106.400000 ?
Cu1 N3 H3 . . 106.400000 ?
C5 C1 C8 . . 111.88(19) ?
C5 C1 C2 . . 113.38(18) ?
C8 C1 C2 . . 110.31(18) ?
C5 C1 N1 . . 108.89(17) ?
C8 C1 N1 . . 105.70(18) ?
C2 C1 N1 . . 106.23(18) ?
C3 C2 C1 . . 111.43(19) ?
C3 C2 H2A . . 109.300000 ?
C1 C2 H2A . . 109.300000 ?
C3 C2 H2B . . 109.300000 ?
C1 C2 H2B . . 109.300000 ?
H2A C2 H2B . . 108.000000 ?
C4 C3 C2 . . 114.6(2) ?
C4 C3 H3A . . 108.600000 ?
C2 C3 H3A . . 108.600000 ?
C4 C3 H3B . . 108.600000 ?
C2 C3 H3B . . 108.600000 ?
H3A C3 H3B . . 107.600000 ?
O3 C4 O4 . . 119.8(2) ?
O3 C4 C3 . . 118.7(2) ?
O4 C4 C3 . . 121.4(2) ?
C6 C5 C1 . . 115.53(19) ?
C6 C5 H5A . . 108.400000 ?
C1 C5 H5A . . 108.400000 ?
C6 C5 H5B . . 108.400000 ?
C1 C5 H5B . . 108.400000 ?
H5A C5 H5B . . 107.500000 ?
C7 C6 C5 . . 113.5(2) ?
C7 C6 H6A . . 108.900000 ?
C5 C6 H6A . . 108.900000 ?
C7 C6 H6B . . 108.900000 ?
C5 C6 H6B . . 108.900000 ?
H6A C6 H6B . . 107.700000 ?
O6 C7 O5 . . 122.8(2) ?
O6 C7 C6 . . 120.2(2) ?
O5 C7 C6 . . 117.1(2) ?
C9 C8 C1 . . 115.61(19) ?
C9 C8 H8A . . 108.400000 ?
C1 C8 H8A . . 108.400000 ?
C9 C8 H8B . . 108.400000 ?
C1 C8 H8B . . 108.400000 ?
H8A C8 H8B . . 107.400000 ?
C10 C9 C8 . . 113.13(19) ?
C10 C9 H9A . . 109.000000 ?
C8 C9 H9A . . 109.000000 ?
C10 C9 H9B . . 109.000000 ?
C8 C9 H9B . . 109.000000 ?
H9A C9 H9B . . 107.800000 ?
O8 C10 O7 . . 123.4(2) ?
O8 C10 C9 . . 119.2(2) ?
O7 C10 C9 . . 117.3(2) ?
N2 C11 C12 . . 108.3(3) ?
N2 C11 H11C . . 110.000000 ?
C12 C11 H11C . . 110.000000 ?
N2 C11 H11D . . 110.000000 ?
C12 C11 H11D . . 110.000000 ?
H11C C11 H11D . . 108.400000 ?
N3 C12 C11 . . 108.3(3) ?
N3 C12 H12A . . 110.000000 ?
C11 C12 H12A . . 110.000000 ?
N3 C12 H12B . . 110.000000 ?
C11 C12 H12B . . 110.000000 ?
H12A C12 H12B . . 108.400000 ?
N2 C13 C17 . 2_656 108.1(2) ?
N2 C13 C14 . . 109.5(3) ?
C17 C13 C14 2_656 . 110.8(3) ?
N2 C13 C15 . . 110.7(3) ?
C17 C13 C15 2_656 . 108.3(3) ?
C14 C13 C15 . . 109.4(3) ?
C13 C14 H14A . . 109.500000 ?
C13 C14 H14B . . 109.500000 ?
H14A C14 H14B . . 109.500000 ?
C13 C14 H14C . . 109.500000 ?
H14A C14 H14C . . 109.500000 ?
H14B C14 H14C . . 109.500000 ?
C13 C15 H15A . . 109.500000 ?
C13 C15 H15B . . 109.500000 ?
H15A C15 H15B . . 109.500000 ?
C13 C15 H15C . . 109.500000 ?
H15A C15 H15C . . 109.500000 ?
H15B C15 H15C . . 109.500000 ?
N3 C16 C17 . . 109.8(2) ?
N3 C16 C18 . . 112.1(3) ?
C17 C16 C18 . . 110.1(3) ?
N3 C16 H16 . . 108.200000 ?
C17 C16 H16 . . 108.200000 ?
C18 C16 H16 . . 108.200000 ?
C13 C17 C16 2_656 . 118.8(2) ?
C13 C17 H17A 2_656 . 107.600000 ?
C16 C17 H17A . . 107.600000 ?
C13 C17 H17B 2_656 . 107.600000 ?
C16 C17 H17B . . 107.600000 ?
H17A C17 H17B . . 107.100000 ?
C16 C18 H18A . . 109.500000 ?
C16 C18 H18B . . 109.500000 ?
H18A C18 H18B . . 109.500000 ?
C16 C18 H18C . . 109.500000 ?
H18A C18 H18C . . 109.500000 ?
H18B C18 H18C . . 109.500000 ?
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
U1 O2 . 1.7803(18) ?
U1 O1 . 1.7899(17) ?
U1 O7 1_566 2.3149(17) ?
U1 O5 2_666 2.3223(17) ?
U1 O8 2_766 2.3269(17) ?
U1 O3 . 2.4560(17) ?
U1 O4 . 2.4850(16) ?
Cu1 N3 2_656 2.020(2) ?
Cu1 N3 . 2.020(2) ?
Cu1 N2 . 2.061(2) ?
Cu1 N2 2_656 2.061(2) ?
Cu1 O6 . 2.5581(18) ?
O3 C4 . 1.268(3) ?
O4 C4 . 1.274(3) ?
O5 C7 . 1.297(3) ?
O6 C7 . 1.232(3) ?
O7 C10 . 1.263(3) ?
O8 C10 . 1.254(3) ?
O9 N1 . 1.216(3) ?
O10 N1 . 1.220(3) ?
O11 H11A . 0.844(10) ?
O11 H11B . 0.846(10) ?
N1 C1 . 1.553(3) ?
N2 C11 . 1.484(4) ?
N2 C13 . 1.504(4) ?
N2 H2 . 1.000000 ?
N3 C12 . 1.483(4) ?
N3 C16 . 1.489(4) ?
N3 H3 . 1.000000 ?
C1 C5 . 1.531(3) ?
C1 C8 . 1.535(3) ?
C1 C2 . 1.541(3) ?
C2 C3 . 1.531(3) ?
C2 H2A . 0.990000 ?
C2 H2B . 0.990000 ?
C3 C4 . 1.505(3) ?
C3 H3A . 0.990000 ?
C3 H3B . 0.990000 ?
C5 C6 . 1.526(3) ?
C5 H5A . 0.990000 ?
C5 H5B . 0.990000 ?
C6 C7 . 1.518(3) ?
C6 H6A . 0.990000 ?
C6 H6B . 0.990000 ?
C8 C9 . 1.526(3) ?
C8 H8A . 0.990000 ?
C8 H8B . 0.990000 ?
C9 C10 . 1.510(3) ?
C9 H9A . 0.990000 ?
C9 H9B . 0.990000 ?
C11 C12 . 1.504(5) ?
C11 H11C . 0.990000 ?
C11 H11D . 0.990000 ?
C12 H12A . 0.990000 ?
C12 H12B . 0.990000 ?
C13 C17 2_656 1.518(5) ?
C13 C14 . 1.524(4) ?
C13 C15 . 1.535(4) ?
C14 H14A . 0.980000 ?
C14 H14B . 0.980000 ?
C14 H14C . 0.980000 ?
C15 H15A . 0.980000 ?
C15 H15B . 0.980000 ?
C15 H15C . 0.980000 ?
C16 C17 . 1.526(4) ?
C16 C18 . 1.531(4) ?
C16 H16 . 1.000000 ?
C17 H17A . 0.990000 ?
C17 H17B . 0.990000 ?
C18 H18A . 0.980000 ?
C18 H18B . 0.980000 ?
C18 H18C . 0.980000 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O11 H11A O1 . 0.844(10) 2.096(12) 2.919(3) 165(3) ?
O11 H11B O4 2_666 0.846(10) 2.101(14) 2.914(3) 161(3) ?
N2 H2 O5 2_656 1.000000 2.480000 3.373(3) 149 ?
N2 H2 O6 2_656 1.000000 2.420000 2.979(3) 115 ?
N3 H3 O11 . 1.000000 2.040000 3.001(3) 161. ?
C14 H14A O6 . 0.980000 2.410000 3.371(4) 165 ?
C15 H15C O2 1_545 0.980000 2.560000 3.501(4) 162 ?
