#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/18/2011839.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_2011839
loop_
_publ_author_name
'Pons y Moll, Olivier'
'Le Borgne, Thierry'
'Thuéry, Pierre'
'Ephritikhine, Michel'
_publ_section_title
;
 An ion pair uniting a gadolinium(III)--Schiff base complex and uranyl
 tetrachloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              392
_journal_page_last               393
_journal_paper_doi               10.1107/S0108270101001445
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Gd (C11 H14 N O2)2 Cl2 (C5 H5 N)2]2 [U Cl4 O2], 4C5 H5 N'
_chemical_formula_sum            'C88 H108 Cl8 Gd2 N12 O10 U'
_chemical_formula_weight         2329.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.239(3)
_cell_angle_beta                 101.526(3)
_cell_angle_gamma                91.353(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1331(5)
_cell_length_b                   11.8704(6)
_cell_length_c                   18.8044(7)
_cell_measurement_reflns_used    16824
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.86
_cell_volume                     2431.86(19)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999) and PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .919
_diffrn_measured_fraction_theta_max .919
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0434
_diffrn_reflns_av_sigmaI/netI    .0659
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16824
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.288
_exptl_absorpt_correction_T_max  .720
_exptl_absorpt_correction_T_min  .545
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(PLATON; Spek, 2000)'
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .991
_refine_diff_density_min         -.796
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8501
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0470P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .099
_reflns_number_gt                6568
_reflns_number_total             8501
_reflns_threshold_expression     I>2\sa(I)
_cod_data_source_file            av1069.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2011839
_cod_database_fobs_code          2011839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
U .0000 .0000 .0000 .02852(9) Uani d S 1 . . U
Gd .64463(2) -.42406(2) .294286(13) .02477(9) Uani d . 1 . . Gd
Cl1 .44680(13) -.52772(13) .32478(8) .0383(3) Uani d . 1 . . Cl
Cl2 .86340(13) -.31930(13) .34473(7) .0383(3) Uani d . 1 . . Cl
Cl3 -.19766(14) -.12364(13) -.06825(8) .0420(4) Uani d . 1 . . Cl
Cl4 -.10272(15) .03262(14) .11438(8) .0450(4) Uani d . 1 . . Cl
O1 .5214(3) -.5089(3) .1709(2) .0337(9) Uani d . 1 . . O
O2 .7400(3) -.5594(3) .23641(18) .0285(8) Uani d . 1 . . O
O3 .7095(3) -.3256(3) .18393(19) .0301(8) Uani d . 1 . . O
O4 .5239(3) -.2815(3) .24422(18) .0274(8) Uani d . 1 . . O
O5 .0700(4) -.1233(3) .0378(2) .0385(10) Uani d . 1 . . O
N1 .9479(4) -.6551(4) .2344(2) .0334(11) Uani d . 1 . . N
H1 .8842 -.6163 .2531 .040 Uiso d R 1 . . H
N2 .3172(4) -.1837(4) .2407(2) .0362(11) Uani d . 1 . . N
H2 .3744 -.2290 .2597 .043 Uiso d R 1 . . H
N3 .7424(4) -.5574(4) .3964(2) .0321(11) Uani d . 1 . . N
N4 .6031(4) -.3080(4) .4071(2) .0327(10) Uani d . 1 . . N
C1 .3902(5) -.5035(5) .1428(3) .0351(13) Uani d . 1 . . C
H1B .3696 -.5422 .0960 .053 Uiso calc R 1 . . H
H1C .3680 -.4261 .1384 .053 Uiso calc R 1 . . H
H1D .3464 -.5386 .1756 .053 Uiso calc R 1 . . H
C2 .5859(5) -.5718(4) .1296(3) .0278(11) Uani d . 1 . . C
C3 .7063(5) -.5961(4) .1686(3) .0276(11) Uani d . 1 . . C
C4 .7826(5) -.6583(4) .1313(3) .0286(12) Uani d . 1 . . C
C5 .7395(5) -.6969(5) .0578(3) .0331(13) Uani d . 1 . . C
H5A .7896 -.7386 .0334 .040 Uiso calc R 1 . . H
C6 .6232(6) -.6720(5) .0232(3) .0364(14) Uani d . 1 . . C
H6A .5950 -.6967 -.0249 .044 Uiso calc R 1 . . H
C7 .5469(5) -.6103(5) .0592(3) .0368(14) Uani d . 1 . . C
H7A .4681 -.5950 .0349 .044 Uiso calc R 1 . . H
C8 .9032(5) -.6855(5) .1678(3) .0292(12) Uani d . 1 . . C
H8A .9515 -.7271 .1421 .035 Uiso calc R 1 . . H
C9 1.0698(6) -.6831(6) .2766(3) .0541(19) Uani d D 1 . . C
C10 1.0554(9) -.8063(8) .3014(6) .112(4) Uani d DU 1 . . C
H10A 1.1324 -.8293 .3288 .168 Uiso calc R 1 . . H
H10B 1.0302 -.8564 .2594 .168 Uiso calc R 1 . . H
H10C .9946 -.8088 .3311 .168 Uiso calc R 1 . . H
C11 1.0940(7) -.6139(8) .3450(4) .080(3) Uani d DU 1 . . C
H11A 1.1057 -.5363 .3347 .120 Uiso calc R 1 . . H
H11B 1.1665 -.6390 .3762 .120 Uiso calc R 1 . . H
H11C 1.0255 -.6212 .3686 .120 Uiso calc R 1 . . H
C12 1.1626(6) -.6882(8) .2317(4) .070(2) Uani d . 1 . . C
H12A 1.1775 -.6142 .2159 .105 Uiso calc R 1 . . H
H12B 1.1340 -.7384 .1902 .105 Uiso calc R 1 . . H
H12C 1.2372 -.7154 .2596 .105 Uiso calc R 1 . . H
C13 .8221(5) -.3392(5) .1576(3) .0373(14) Uani d . 1 . . C
H13A .8173 -.3004 .1133 .056 Uiso calc R 1 . . H
H13B .8339 -.4180 .1487 .056 Uiso calc R 1 . . H
H13C .8899 -.3083 .1934 .056 Uiso calc R 1 . . H
C14 .6321(5) -.2453(4) .1506(3) .0267(11) Uani d . 1 . . C
C15 .5324(5) -.2277(4) .1846(3) .0264(11) Uani d . 1 . . C
C16 .4432(5) -.1499(5) .1542(3) .0288(12) Uani d . 1 . . C
C17 .4593(5) -.0916(5) .0930(3) .0352(13) Uani d . 1 . . C
H17A .4005 -.0416 .0724 .042 Uiso calc R 1 . . H
C18 .5601(6) -.1077(5) .0635(3) .0402(15) Uani d . 1 . . C
H18A .5715 -.0657 .0245 .048 Uiso calc R 1 . . H
C19 .6472(5) -.1868(5) .0913(3) .0312(12) Uani d . 1 . . C
H19A .7142 -.1993 .0698 .037 Uiso calc R 1 . . H
C20 .3371(5) -.1317(5) .1849(3) .0346(13) Uani d . 1 . . C
H20A .2803 -.0805 .1637 .042 Uiso calc R 1 . . H
C21 .2101(6) -.1777(7) .2764(3) .055(2) Uani d . 1 . . C
C22 .1607(8) -.3053(8) .2768(6) .089(3) Uani d . 1 . . C
H22A .1316 -.3339 .2278 .133 Uiso calc R 1 . . H
H22B .0948 -.3079 .3028 .133 Uiso calc R 1 . . H
H22C .2261 -.3507 .3002 .133 Uiso calc R 1 . . H
C23 .1092(7) -.1167(10) .2331(5) .095(3) Uani d . 1 . . C
H23A .1344 -.0392 .2309 .143 Uiso calc R 1 . . H
H23B .0389 -.1205 .2554 .143 Uiso calc R 1 . . H
H23C .0885 -.1505 .1849 .143 Uiso calc R 1 . . H
C24 .2558(8) -.1392(9) .3538(4) .083(3) Uani d U 1 . . C
H24A .2850 -.0621 .3560 .125 Uiso calc R 1 . . H
H24B .3216 -.1856 .3753 .125 Uiso calc R 1 . . H
H24C .1903 -.1450 .3799 .125 Uiso calc R 1 . . H
C25 .7193(6) -.6686(5) .3842(3) .0423(15) Uani d . 1 . . C
H25A .6643 -.6936 .3423 .051 Uiso calc R 1 . . H
C26 .7742(6) -.7481(6) .4315(3) .0481(17) Uani d . 1 . . C
H26A .7580 -.8249 .4210 .058 Uiso calc R 1 . . H
C27 .8545(7) -.7099(7) .4954(4) .0547(19) Uani d . 1 . . C
H27A .8931 -.7606 .5283 .066 Uiso calc R 1 . . H
C28 .8744(6) -.5983(6) .5081(3) .0468(17) Uani d . 1 . . C
H28A .9258 -.5709 .5508 .056 Uiso calc R 1 . . H
C29 .8185(5) -.5232(6) .4576(3) .0387(14) Uani d . 1 . . C
H29A .8350 -.4463 .4671 .046 Uiso calc R 1 . . H
C30 .5772(5) -.3516(5) .4674(3) .0381(14) Uani d . 1 . . C
H30A .5745 -.4297 .4700 .046 Uiso calc R 1 . . H
C31 .5541(6) -.2874(6) .5259(3) .0487(17) Uani d . 1 . . C
H31A .5349 -.3221 .5658 .058 Uiso calc R 1 . . H
C32 .5599(6) -.1726(6) .5244(3) .0430(15) Uani d . 1 . . C
H32A .5472 -.1275 .5636 .052 Uiso calc R 1 . . H
C33 .5860(6) -.1243(5) .4614(3) .0402(14) Uani d . 1 . . C
H33A .5879 -.0465 .4573 .048 Uiso calc R 1 . . H
C34 .6085(5) -.1958(5) .4060(3) .0381(14) Uani d . 1 . . C
H34A .6287 -.1636 .3654 .046 Uiso calc R 1 . . H
N5 .5552(6) .0687(5) .3194(3) .0566(16) Uani d . 1 . . N
C35 .6524(7) .0423(6) .2910(4) .0524(18) Uani d . 1 . . C
H35A .7114 -.0026 .3172 .063 Uiso calc R 1 . . H
C36 .6696(7) .0781(6) .2250(4) .0540(18) Uani d . 1 . . C
H36A .7394 .0595 .2076 .065 Uiso calc R 1 . . H
C37 .5795(8) .1435(6) .1844(4) .057(2) Uani d . 1 . . C
H37A .5880 .1687 .1394 .068 Uiso calc R 1 . . H
C38 .4789(7) .1693(6) .2124(4) .0526(18) Uani d . 1 . . C
H38A .4169 .2117 .1867 .063 Uiso calc R 1 . . H
C39 .4717(7) .1313(6) .2792(4) .0577(19) Uani d . 1 . . C
H39A .4034 .1505 .2980 .069 Uiso calc R 1 . . H
C40 1.0575(8) -.5946(7) .0229(5) .071(2) Uani d U 1 . . C
C41 1.0907(7) -.4973(7) .0666(5) .064(2) Uani d . 1 . . C
C42 1.0300(9) -.4021(7) .0413(5) .075(3) Uani d . 1 . . C
C43 .9182(9) -.0681(8) .4554(7) .084(3) Uani d . 1 . . C
C44 .9980(10) -.0077(10) .4252(5) .089(3) Uani d . 1 . . C
C45 1.0811(9) .0601(10) .4719(7) .093(3) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -.1653 3.9035 '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
O5 U O5 2 . 180.0 ?
O5 U Cl4 2 2 90.45(13) ?
O5 U Cl4 . 2 89.55(13) ?
O5 U Cl4 2 . 89.55(13) ?
O5 U Cl4 . . 90.45(13) yes
Cl4 U Cl4 2 . 180.0 ?
O5 U Cl3 2 . 89.43(13) ?
O5 U Cl3 . . 90.57(13) yes
Cl4 U Cl3 2 . 89.71(5) ?
Cl4 U Cl3 . . 90.29(5) yes
O5 U Cl3 2 2 90.57(13) ?
O5 U Cl3 . 2 89.43(13) ?
Cl4 U Cl3 2 2 90.29(5) ?
Cl4 U Cl3 . 2 89.71(5) ?
Cl3 U Cl3 . 2 180.0 ?
O4 Gd O2 . . 128.51(12) yes
O4 Gd O1 . . 74.65(12) yes
O2 Gd O1 . . 63.54(12) yes
O4 Gd N4 . . 76.39(13) yes
O2 Gd N4 . . 154.59(13) yes
O1 Gd N4 . . 138.34(13) yes
O4 Gd N3 . . 156.17(13) yes
O2 Gd N3 . . 74.90(13) yes
O1 Gd N3 . . 120.13(13) yes
N4 Gd N3 . . 80.88(14) yes
O4 Gd O3 . . 63.23(11) yes
O2 Gd O3 . . 74.10(12) yes
O1 Gd O3 . . 68.65(12) yes
N4 Gd O3 . . 121.78(13) yes
N3 Gd O3 . . 137.57(12) yes
O4 Gd Cl1 . . 89.58(9) yes
O2 Gd Cl1 . . 105.62(10) yes
O1 Gd Cl1 . . 74.25(9) yes
N4 Gd Cl1 . . 76.25(11) yes
N3 Gd Cl1 . . 78.05(11) yes
O3 Gd Cl1 . . 138.38(8) yes
O4 Gd Cl2 . . 103.34(10) yes
O2 Gd Cl2 . . 89.47(9) yes
O1 Gd Cl2 . . 137.57(9) yes
N4 Gd Cl2 . . 78.19(11) yes
N3 Gd Cl2 . . 78.62(11) yes
O3 Gd Cl2 . . 72.88(8) yes
Cl1 Gd Cl2 . . 147.64(4) yes
C2 O1 C1 . . 116.2(4) ?
C2 O1 Gd . . 116.4(3) ?
C1 O1 Gd . . 127.3(3) ?
C3 O2 Gd . . 126.1(3) ?
C3 O2 N1 . . 86.3(3) ?
Gd O2 N1 . . 144.69(19) ?
C14 O3 C13 . . 115.7(4) ?
C14 O3 Gd . . 116.7(3) ?
C13 O3 Gd . . 127.3(3) ?
C15 O4 Gd . . 127.0(3) ?
C15 O4 N2 . . 87.2(3) ?
Gd O4 N2 . . 144.44(18) ?
C8 N1 C9 . . 126.4(5) ?
C8 N1 O2 . . 87.1(3) ?
C9 N1 O2 . . 146.4(4) ?
C20 N2 C21 . . 128.8(5) ?
C20 N2 O4 . . 87.8(3) ?
C21 N2 O4 . . 143.3(4) ?
C29 N3 C25 . . 117.7(5) ?
C29 N3 Gd . . 124.6(4) ?
C25 N3 Gd . . 117.6(4) ?
C34 N4 C30 . . 116.4(5) ?
C34 N4 Gd . . 118.1(4) ?
C30 N4 Gd . . 125.6(4) ?
C7 C2 O1 . . 127.0(5) ?
C7 C2 C3 . . 120.5(5) ?
O1 C2 C3 . . 112.5(4) ?
O2 C3 C4 . . 123.4(5) ?
O2 C3 C2 . . 118.8(5) ?
C4 C3 C2 . . 117.8(4) ?
C3 C4 C5 . . 120.5(5) ?
C3 C4 C8 . . 120.0(5) ?
C5 C4 C8 . . 119.5(5) ?
C6 C5 C4 . . 119.4(5) ?
C5 C6 C7 . . 120.9(5) ?
C2 C7 C6 . . 121.0(5) ?
N1 C8 C4 . . 123.2(5) ?
C12 C9 C11 . . 119.7(7) ?
C12 C9 N1 . . 112.2(5) ?
C11 C9 N1 . . 108.5(5) ?
C12 C9 C10 . . 105.3(7) ?
C11 C9 C10 . . 104.0(7) ?
N1 C9 C10 . . 105.9(6) ?
C19 C14 O3 . . 125.9(5) ?
C19 C14 C15 . . 121.8(5) ?
O3 C14 C15 . . 112.3(4) ?
O4 C15 C14 . . 120.2(4) ?
O4 C15 C16 . . 121.6(5) ?
C14 C15 C16 . . 118.1(5) ?
C17 C16 C15 . . 119.4(5) ?
C17 C16 C20 . . 120.0(5) ?
C15 C16 C20 . . 120.6(5) ?
C18 C17 C16 . . 120.6(5) ?
C17 C18 C19 . . 120.8(5) ?
C14 C19 C18 . . 119.2(5) ?
N2 C20 C16 . . 122.6(5) ?
C23 C21 N2 . . 111.7(5) ?
C23 C21 C24 . . 118.2(7) ?
N2 C21 C24 . . 107.8(6) ?
C23 C21 C22 . . 106.1(7) ?
N2 C21 C22 . . 105.4(6) ?
C24 C21 C22 . . 106.8(7) ?
N3 C25 C26 . . 122.8(6) ?
C25 C26 C27 . . 118.3(6) ?
C28 C27 C26 . . 118.4(6) ?
C27 C28 C29 . . 120.4(6) ?
N3 C29 C28 . . 122.4(6) ?
N4 C30 C31 . . 124.0(6) ?
C32 C31 C30 . . 119.4(6) ?
C31 C32 C33 . . 117.9(6) ?
C34 C33 C32 . . 118.3(6) ?
N4 C34 C33 . . 124.0(5) ?
C39 N5 C35 . . 116.2(6) ?
N5 C35 C36 . . 123.3(7) ?
C35 C36 C37 . . 118.6(7) ?
C38 C37 C36 . . 118.5(6) ?
C37 C38 C39 . . 118.3(7) ?
N5 C39 C38 . . 125.0(7) ?
C41 C40 C42 . 2_745 123.4(8) ?
C42 C41 C40 . . 114.8(8) ?
C41 C42 C40 . 2_745 121.8(8) ?
C44 C43 C45 . 2_756 122.1(9) ?
C43 C44 C45 . . 116.1(10) ?
C44 C45 C43 . 2_756 121.8(10) ?
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
U O5 2 1.780(4) ?
U O5 . 1.780(4) yes
U Cl4 2 2.6501(15) ?
U Cl3 . 2.6861(15) yes
U Cl4 . 2.6501(15) yes
U Cl3 2 2.6862(15) ?
Gd O1 . 2.601(4) yes
Gd O2 . 2.302(3) yes
Gd O3 . 2.635(3) yes
Gd O4 . 2.298(3) yes
Gd N3 . 2.620(4) yes
Gd N4 . 2.609(4) yes
Gd Cl1 . 2.6695(14) yes
Gd Cl2 . 2.6869(14) yes
O1 C2 . 1.370(6) ?
O1 C1 . 1.454(6) ?
O2 C3 . 1.309(6) ?
O2 N1 . 2.609(5) ?
O3 C14 . 1.383(6) ?
O3 C13 . 1.448(6) ?
O4 C15 . 1.330(6) ?
O4 N2 . 2.592(6) ?
N1 C8 . 1.285(7) ?
N1 C9 . 1.481(7) ?
N2 C20 . 1.292(7) ?
N2 C21 . 1.483(7) ?
N3 C29 . 1.328(7) ?
N3 C25 . 1.342(8) ?
N4 C34 . 1.333(7) ?
N4 C30 . 1.344(7) ?
C2 C7 . 1.366(8) ?
C2 C3 . 1.435(7) ?
C3 C4 . 1.409(7) ?
C4 C5 . 1.423(7) ?
C4 C8 . 1.431(7) ?
C5 C6 . 1.372(8) ?
C6 C7 . 1.392(8) ?
C9 C12 . 1.460(9) ?
C9 C11 . 1.472(7) ?
C9 C10 . 1.567(8) ?
C14 C19 . 1.373(7) ?
C14 C15 . 1.403(7) ?
C15 C16 . 1.422(7) ?
C16 C17 . 1.406(7) ?
C16 C20 . 1.431(8) ?
C17 C18 . 1.362(8) ?
C18 C19 . 1.405(8) ?
C21 C23 . 1.472(10) ?
C21 C24 . 1.493(10) ?
C21 C22 . 1.600(12) ?
C25 C26 . 1.390(8) ?
C26 C27 . 1.399(10) ?
C27 C28 . 1.342(10) ?
C28 C29 . 1.392(8) ?
C30 C31 . 1.383(8) ?
C31 C32 . 1.364(9) ?
C32 C33 . 1.414(8) ?
C33 C34 . 1.384(8) ?
N5 C39 . 1.336(9) ?
N5 C35 . 1.337(9) ?
C35 C36 . 1.376(10) ?
C36 C37 . 1.403(10) ?
C37 C38 . 1.364(10) ?
C38 C39 . 1.369(10) ?
C40 C41 . 1.388(12) ?
C40 C42 2_745 1.390(13) ?
C41 C42 . 1.381(11) ?
C42 C40 2_745 1.390(13) ?
C43 C44 . 1.353(15) ?
C43 C45 2_756 1.365(14) ?
C44 C45 . 1.363(14) ?
C45 C43 2_756 1.365(14) ?
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_publ_flag
N1 H1 O2 .97 1.73 2.609(5) 148 yes
N2 H2 O4 .87 1.86 2.592(6) 140 yes
