#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200435.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_2200435
loop_
_publ_author_name
'Sunkari Sailaja'
'M. V. Rajasekharan'
_publ_section_title
;
 A one-dimensional coordination polymer with alternating CeN₃O₆ and
 SrNO₇ polyhedra
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m341
_journal_page_last               m343
_journal_paper_doi               10.1107/S1600536801010741
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Sr (C7 H5 N O4) (H2 O)3] [Ce (C7 H3 N O4)3], 6H2 O'
_chemical_formula_moiety
'C7 H11 N1 O7 Sr1 2+, C21 H9 Ce1 N3 O12 2-, 6H2 O1'
_chemical_formula_sum            'C28 H32 Ce N4 O25 Sr'
_chemical_formula_weight         1052.32
_chemical_name_common
;
(Pyridine-2,6-dicarboxylic acid)triaquastrontium(II) tris(pyridine-2,6-
dicarboxylato)Ce(IV) hexahydrate
;
_chemical_name_systematic
;
(Pyridine-2,6-dicarboxylic acid)triaquastrontium(II) tris(pyridine-2,6-
dicarboxylato)Ce(IV) hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.032(17)
_cell_angle_beta                 103.54(2)
_cell_angle_gamma                113.191(16)
_cell_formula_units_Z            2
_cell_length_a                   11.206(4)
_cell_length_b                   12.811(2)
_cell_length_c                   16.208(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.01
_cell_measurement_theta_min      14.96
_cell_volume                     2028.1(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal3.4 (Hall et. al., 1995)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .970
_diffrn_measured_fraction_theta_max .970
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_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  .020
_diffrn_reflns_av_sigmaI/netI    .049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7320
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  .900
_exptl_absorpt_correction_T_min  .575
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.67
_refine_diff_density_min         -3.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_gt           .067
_refine_ls_shift/su_max          .026
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1388P)²+0.5844P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .197
_reflns_number_gt                5483
_reflns_number_total             7217
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6024.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_original_cell_volume        2028.0(9)
_cod_database_code               2200435
_cod_database_fobs_code          2200435
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
Ce .61246(5) .26956(4) .74206(3) .02600(18) Uani d . 1 . . Ce
Sr 1.04074(9) .76492(7) .70599(5) .0342(2) Uani d . 1 . . Sr
O1 .7898(6) .4275(5) .7162(4) .0351(13) Uani d . 1 . . O
O2 .9951(7) .5786(6) .7610(5) .0558(19) Uani d . 1 . . O
O3 .6286(6) .1792(5) .8616(4) .0417(15) Uani d . 1 . . O
O4 .7337(10) .1544(8) .9868(5) .083(3) Uani d . 1 . . O
O5 .7215(7) .1568(5) .7066(4) .0427(16) Uani d . 1 . . O
O6 .7816(8) .0542(7) .6188(5) .063(2) Uani d . 1 . . O
O7 .4842(6) .3372(5) .6464(4) .0375(14) Uani d . 1 . . O
O8 .3865(8) .3557(6) .5154(5) .0537(19) Uani d . 1 . . O
O9 .6379(6) .4326(5) .8366(4) .0394(15) Uani d . 1 . . O
O10 .5650(8) .5369(6) .9133(5) .059(2) Uani d . 1 . . O
O11 .4236(6) .0872(5) .6909(4) .0375(14) Uani d . 1 . . O
O12 .2268(7) -.0492(5) .6922(4) .0461(16) Uani d . 1 . . O
O13 1.1493(7) .6548(6) .6245(4) .0454(16) Uani d . 1 . . O
O14 1.1693(8) .5763(6) .5038(5) .0508(18) Uani d . 1 . . O
H14 1.2366 .5752 .5364 .076 Uiso calc R 1 . . H
O15 .9144(7) .8780(6) .6250(4) .0434(16) Uani d . 1 . . O
O16 .8281(8) .9274(6) .5051(5) .0532(19) Uani d . 1 . . O
H16 .8278 .9795 .5390 .080 Uiso calc R 1 . . H
OW1 1.2506(10) .8192(9) .8348(6) .109(4) Uani d . 1 . . O
OW2 .9714(11) .8467(9) .8291(7) .094(3) Uani d . 1 . . O
OW3 .7816(8) .6227(7) .6421(5) .067(2) Uani d . 1 . . O
N1 .8427(7) .3472(6) .8542(4) .0328(16) Uani d . 1 . . N
N2 .5871(7) .2118(5) .5835(4) .0297(15) Uani d . 1 . . N
N3 .4121(7) .2464(6) .7947(4) .0279(14) Uani d . 1 . . N
N4 .9986(7) .7485(6) .5349(5) .0312(16) Uani d . 1 . . N
C1 .9095(10) .4871(7) .7682(6) .036(2) Uani d . 1 . . C
C2 .9485(9) .4375(7) .8443(6) .0327(19) Uani d . 1 . . C
C3 1.0780(10) .4792(8) .9021(6) .042(2) Uani d . 1 . . C
H3 1.1507 .5413 .8947 .050 Uiso calc R 1 . . H
C4 1.0967(11) .4264(10) .9709(6) .051(3) Uani d . 1 . . C
H4 1.1829 .4530 1.0105 .061 Uiso calc R 1 . . H
C5 .9875(10) .3337(9) .9814(6) .047(2) Uani d . 1 . . C
H5 .9988 .2972 1.0274 .057 Uiso calc R 1 . . H
C6 .8611(10) .2976(8) .9209(6) .041(2) Uani d . 1 . . C
C7 .7318(11) .2023(9) .9240(7) .048(2) Uani d . 1 . . C
C8 .7232(9) .1149(7) .6321(6) .039(2) Uani d . 1 . . C
C9 .6459(8) .1464(7) .5579(6) .0328(19) Uani d . 1 . . C
C10 .6330(10) .1119(8) .4714(6) .044(2) Uani d . 1 . . C
H10 .6758 .0677 .4548 .053 Uiso calc R 1 . . H
C11 .5557(12) .1445(9) .4114(6) .052(3) Uani d . 1 . . C
H11 .5444 .1220 .3526 .062 Uiso calc R 1 . . H
C12 .4935(10) .2113(9) .4373(6) .046(2) Uani d . 1 . . C
H12 .4397 .2332 .3965 .055 Uiso calc R 1 . . H
C13 .5132(9) .2443(7) .5248(6) .035(2) Uani d . 1 . . C
C14 .4551(9) .3180(7) .5631(6) .035(2) Uani d . 1 . . C
C15 .5489(10) .4461(8) .8672(6) .039(2) Uani d . 1 . . C
C16 .4160(9) .3360(8) .8483(6) .035(2) Uani d . 1 . . C
C17 .3071(10) .3265(9) .8779(6) .046(2) Uani d . 1 . . C
H17 .3089 .3902 .9123 .055 Uiso calc R 1 . . H
C18 .1957(12) .2200(9) .8549(7) .053(3) Uani d . 1 . . C
H18 .1228 .2110 .8761 .063 Uiso calc R 1 . . H
C19 .1900(9) .1251(8) .8003(6) .038(2) Uani d . 1 . . C
H19 .1143 .0533 .7841 .046 Uiso calc R 1 . . H
C20 .3016(8) .1424(7) .7712(5) .0298(18) Uani d . 1 . . C
C21 .3160(9) .0505(7) .7140(5) .0313(18) Uani d . 1 . . C
C22 1.1247(10) .6358(7) .5467(7) .040(2) Uani d . 1 . . C
C23 1.0408(9) .6826(7) .4902(6) .0346(19) Uani d . 1 . . C
C24 1.0095(11) .6598(9) .4026(7) .048(2) Uani d . 1 . . C
H24 1.0387 .6126 .3734 .057 Uiso calc R 1 . . H
C25 .9309(14) .7103(11) .3574(7) .064(3) Uani d . 1 . . C
H25 .9050 .6954 .2969 .077 Uiso calc R 1 . . H
C26 .8932(12) .7805(10) .4023(7) .056(3) Uani d . 1 . . C
H26 .8442 .8169 .3735 .067 Uiso calc R 1 . . H
C27 .9284(10) .7970(7) .4911(6) .035(2) Uani d . 1 . . C
C28 .8911(9) .8725(8) .5494(7) .038(2) Uani d . 1 . . C
OW4 .6640(10) .4769(8) .4002(7) .084(3) Uani d . 1 . . O
OW5 .5936(9) .3508(9) .0563(7) .089(3) Uani d . 1 . . O
OW6 .7036(17) .4313(14) .2391(8) .101(5) Uani d P .70 . . O
OW7 .5650(14) .8877(13) .0167(10) .097(5) Uani d P .70 . . O
OW8 .8501(17) .9880(13) .0117(9) .099(5) Uani d P .70 . . O
OW9 .7706(17) .7504(12) .9061(12) .092(5) Uani d P .60 . . O
OW10 .1684(18) .9865(17) .1906(13) .128(7) Uani d P .70 . . O
OW11 .4813(17) .0791(13) .1659(12) .107(7) Uani d P .60 . . O
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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -.2486 2.6331 '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
O7 Ce O9 . . 80.2(2) yes
O7 Ce O5 . . 127.1(2) yes
O9 Ce O5 . . 144.5(2) yes
O7 Ce O11 . . 86.3(2) yes
O9 Ce O11 . . 128.1(2) yes
O5 Ce O11 . . 80.9(2) yes
O7 Ce O3 . . 147.0(2) yes
O9 Ce O3 . . 88.5(2) yes
O5 Ce O3 . . 78.2(2) yes
O11 Ce O3 . . 76.6(2) yes
O7 Ce O1 . . 80.0(2) yes
O9 Ce O1 . . 75.7(2) yes
O5 Ce O1 . . 86.4(2) yes
O11 Ce O1 . . 150.1(2) yes
O3 Ce O1 . . 127.1(2) yes
O7 Ce N3 . . 74.2(2) yes
O9 Ce N3 . . 64.3(2) yes
O5 Ce N3 . . 138.4(2) yes
O11 Ce N3 . . 63.8(2) yes
O3 Ce N3 . . 73.0(2) yes
O1 Ce N3 . . 135.1(2) yes
O7 Ce N2 . . 64.0(2) yes
O9 Ce N2 . . 137.0(2) yes
O5 Ce N2 . . 63.1(2) yes
O11 Ce N2 . . 74.7(2) yes
O3 Ce N2 . . 134.5(2) yes
O1 Ce N2 . . 75.4(2) yes
N3 Ce N2 . . 121.9(2) yes
O7 Ce N1 . . 139.0(2) yes
O9 Ce N1 . . 72.6(2) yes
O5 Ce N1 . . 71.9(2) yes
O11 Ce N1 . . 134.7(2) yes
O3 Ce N1 . . 62.9(2) yes
O1 Ce N1 . . 64.1(2) yes
N3 Ce N1 . . 117.8(2) yes
N2 Ce N1 . . 120.2(2) yes
O2 Sr OW1 . . 76.0(3) yes
O2 Sr O12 . 1_665 144.2(2) yes
OW1 Sr O12 . 1_665 72.8(3) yes
O2 Sr OW2 . . 90.4(3) yes
OW1 Sr OW2 . . 79.3(4) yes
O12 Sr OW2 1_665 . 100.5(3) yes
O2 Sr OW3 . . 70.6(2) yes
OW1 Sr OW3 . . 142.8(3) yes
O12 Sr OW3 1_665 . 143.7(2) yes
OW2 Sr OW3 . . 85.0(3) yes
O2 Sr O13 . . 74.2(2) yes
OW1 Sr O13 . . 84.6(3) yes
O12 Sr O13 1_665 . 85.7(2) yes
OW2 Sr O13 . . 160.0(3) yes
OW3 Sr O13 . . 101.3(3) yes
O2 Sr O15 . . 141.8(2) yes
OW1 Sr O15 . . 135.9(3) yes
O12 Sr O15 1_665 . 74.0(2) yes
OW2 Sr O15 . . 79.0(3) yes
OW3 Sr O15 . . 71.9(2) yes
O13 Sr O15 . . 120.9(2) yes
O2 Sr N4 . . 117.4(2) yes
OW1 Sr N4 . . 133.9(3) yes
O12 Sr N4 1_665 . 74.9(2) yes
OW2 Sr N4 . . 139.1(3) yes
OW3 Sr N4 . . 77.7(2) yes
O13 Sr N4 . . 60.8(2) yes
O15 Sr N4 . . 60.4(2) yes
C1 O1 Ce . . 126.3(5) ?
C1 O2 Sr . . 146.9(7) ?
C7 O3 Ce . . 128.1(6) ?
C8 O5 Ce . . 129.4(6) ?
C14 O7 Ce . . 127.6(5) ?
C15 O9 Ce . . 127.9(6) ?
C21 O11 Ce . . 128.1(5) ?
C21 O12 Sr . 1_445 158.0(6) ?
C22 O13 Sr . . 122.3(6) ?
C22 O14 H14 . . 109.5 ?
C28 O15 Sr . . 122.6(6) ?
C28 O16 H16 . . 109.5 ?
C6 N1 C2 . . 120.1(8) ?
C6 N1 Ce . . 120.5(6) ?
C2 N1 Ce . . 119.4(5) ?
C13 N2 C9 . . 119.7(7) ?
C13 N2 Ce . . 119.8(5) ?
C9 N2 Ce . . 120.5(6) ?
C16 N3 C20 . . 120.0(7) ?
C16 N3 Ce . . 120.2(6) ?
C20 N3 Ce . . 119.7(5) ?
C27 N4 C23 . . 118.1(8) ?
C27 N4 Sr . . 121.5(6) ?
C23 N4 Sr . . 120.3(5) ?
O2 C1 O1 . . 126.5(9) ?
O2 C1 C2 . . 117.8(8) ?
O1 C1 C2 . . 115.7(7) ?
N1 C2 C3 . . 121.3(8) ?
N1 C2 C1 . . 113.4(7) ?
C3 C2 C1 . . 125.3(8) ?
C4 C3 C2 . . 118.3(9) ?
C4 C3 H3 . . 120.8 ?
C2 C3 H3 . . 120.8 ?
C3 C4 C5 . . 120.4(9) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C6 C5 C4 . . 117.5(9) ?
C6 C5 H5 . . 121.2 ?
C4 C5 H5 . . 121.2 ?
N1 C6 C5 . . 122.4(9) ?
N1 C6 C7 . . 112.9(8) ?
C5 C6 C7 . . 124.7(9) ?
O4 C7 O3 . . 125.5(10) ?
O4 C7 C6 . . 119.1(10) ?
O3 C7 C6 . . 115.4(8) ?
O6 C8 O5 . . 125.4(9) ?
O6 C8 C9 . . 120.6(9) ?
O5 C8 C9 . . 114.0(7) ?
N2 C9 C10 . . 122.2(9) ?
N2 C9 C8 . . 113.0(7) ?
C10 C9 C8 . . 124.8(8) ?
C11 C10 C9 . . 117.7(9) ?
C11 C10 H10 . . 121.1 ?
C9 C10 H10 . . 121.1 ?
C10 C11 C12 . . 120.5(9) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C13 C12 C11 . . 118.4(9) ?
C13 C12 H12 . . 120.8 ?
C11 C12 H12 . . 120.8 ?
N2 C13 C12 . . 121.5(9) ?
N2 C13 C14 . . 113.8(7) ?
C12 C13 C14 . . 124.7(9) ?
O8 C14 O7 . . 125.1(9) ?
O8 C14 C13 . . 120.1(8) ?
O7 C14 C13 . . 114.8(8) ?
O10 C15 O9 . . 125.5(9) ?
O10 C15 C16 . . 119.6(9) ?
O9 C15 C16 . . 114.8(7) ?
N3 C16 C17 . . 121.7(9) ?
N3 C16 C15 . . 112.3(7) ?
C17 C16 C15 . . 125.9(8) ?
C18 C17 C16 . . 118.1(9) ?
C18 C17 H17 . . 121.0 ?
C16 C17 H17 . . 121.0 ?
C17 C18 C19 . . 121.3(10) ?
C17 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C20 C19 C18 . . 117.3(9) ?
C20 C19 H19 . . 121.4 ?
C18 C19 H19 . . 121.4 ?
N3 C20 C19 . . 121.6(8) ?
N3 C20 C21 . . 113.2(7) ?
C19 C20 C21 . . 125.1(8) ?
O12 C21 O11 . . 125.6(8) ?
O12 C21 C20 . . 119.9(8) ?
O11 C21 C20 . . 114.5(7) ?
O13 C22 O14 . . 124.2(9) ?
O13 C22 C23 . . 122.3(8) ?
O14 C22 C23 . . 113.4(9) ?
N4 C23 C24 . . 123.3(9) ?
N4 C23 C22 . . 113.6(8) ?
C24 C23 C22 . . 123.1(8) ?
C23 C24 C25 . . 117.2(9) ?
C23 C24 H24 . . 121.4 ?
C25 C24 H24 . . 121.4 ?
C26 C25 C24 . . 119.6(10) ?
C26 C25 H25 . . 120.2 ?
C24 C25 H25 . . 120.2 ?
C25 C26 C27 . . 118.7(10) ?
C25 C26 H26 . . 120.6 ?
C27 C26 H26 . . 120.6 ?
N4 C27 C26 . . 123.0(8) ?
N4 C27 C28 . . 112.8(8) ?
C26 C27 C28 . . 124.2(8) ?
O15 C28 O16 . . 125.3(9) ?
O15 C28 C27 . . 122.3(8) ?
O16 C28 C27 . . 112.4(8) ?
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
Ce O7 . 2.333(6) yes
Ce O9 . 2.334(6) yes
Ce O5 . 2.336(6) yes
Ce O11 . 2.346(6) yes
Ce O3 . 2.366(6) yes
Ce O1 . 2.371(6) yes
Ce N3 . 2.507(7) yes
Ce N2 . 2.515(7) yes
Ce N1 . 2.520(7) yes
Sr O2 . 2.540(7) yes
Sr OW1 . 2.545(9) yes
Sr O12 1_665 2.547(6) yes
Sr OW2 . 2.571(9) yes
Sr OW3 . 2.617(8) yes
Sr O13 . 2.632(6) yes
Sr O15 . 2.640(6) yes
Sr N4 . 2.673(7) yes
O1 C1 . 1.273(11) ?
O2 C1 . 1.226(11) ?
O3 C7 . 1.251(12) ?
O4 C7 . 1.244(12) ?
O5 C8 . 1.276(11) ?
O6 C8 . 1.229(11) ?
O7 C14 . 1.285(10) ?
O8 C14 . 1.231(11) ?
O9 C15 . 1.273(11) ?
O10 C15 . 1.237(11) ?
O11 C21 . 1.271(10) ?
O12 C21 . 1.221(10) ?
O12 Sr 1_445 2.547(6) ?
O13 C22 . 1.203(11) ?
O14 C22 . 1.290(11) ?
O14 H14 . .8200 ?
O15 C28 . 1.180(11) ?
O16 C28 . 1.331(11) ?
O16 H16 . .8200 ?
N1 C6 . 1.326(11) ?
N1 C2 . 1.347(11) ?
N2 C13 . 1.323(11) ?
N2 C9 . 1.340(11) ?
N3 C16 . 1.343(10) ?
N3 C20 . 1.352(10) ?
N4 C27 . 1.314(11) ?
N4 C23 . 1.344(11) ?
C1 C2 . 1.499(12) ?
C2 C3 . 1.385(13) ?
C3 C4 . 1.381(14) ?
C3 H3 . .9300 ?
C4 C5 . 1.390(15) ?
C4 H4 . .9300 ?
C5 C6 . 1.386(13) ?
C5 H5 . .9300 ?
C6 C7 . 1.499(14) ?
C8 C9 . 1.500(13) ?
C9 C10 . 1.381(13) ?
C10 C11 . 1.360(15) ?
C10 H10 . .9300 ?
C11 C12 . 1.388(15) ?
C11 H11 . .9300 ?
C12 C13 . 1.376(13) ?
C12 H12 . .9300 ?
C13 C14 . 1.500(12) ?
C15 C16 . 1.530(13) ?
C16 C17 . 1.380(13) ?
C17 C18 . 1.375(14) ?
C17 H17 . .9300 ?
C18 C19 . 1.397(13) ?
C18 H18 . .9300 ?
C19 C20 . 1.384(12) ?
C19 H19 . .9300 ?
C20 C21 . 1.504(12) ?
C22 C23 . 1.496(13) ?
C23 C24 . 1.350(13) ?
C24 C25 . 1.406(15) ?
C24 H24 . .9300 ?
C25 C26 . 1.350(15) ?
C25 H25 . .9300 ?
C26 C27 . 1.369(13) ?
C26 H26 . .9300 ?
C27 C28 . 1.521(12) ?
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
O14 H14 OW4 2_766 .82 1.71 2.498(11) 159.7
O16 H16 O6 1_565 .82 1.82 2.607(10) 161.2
