#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:01:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207738.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_7207738
loop_
_publ_author_name
'Feng, Xun'
'Li, Shi-Hui'
'Wang, Li-Ya'
'Zhao, Jian-She'
'Shi, Zhi-Qiang'
'Lei, Peng-Peng'
_publ_section_title
;
 A series of lanthanide--organic polymers incorporating
 ethyl-4,5-imidazole-dicarboxylato and formate coligand: structures,
 luminescent and magnetic properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3684
_journal_paper_doi               10.1039/c2ce06151a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C29 H37 Er3 N8 O24'
_chemical_formula_weight         1383.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.6613(18)
_cell_length_b                   9.1498(5)
_cell_length_c                   13.0273(7)
_cell_measurement_temperature    296(2)
_cell_volume                     4009.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14153
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    6.324
_exptl_absorpt_correction_T_max  0.4505
_exptl_absorpt_correction_T_min  0.3241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.359
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+3.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                4347
_reflns_number_total             4590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06151a.txt
_cod_data_source_block           Er
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207738
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.611507(5) 0.07379(2) 0.120606(13) 0.01392(9) Uani 1 1 d . . .
Er2 Er 0.5000 0.62444(3) 0.2500 0.01778(10) Uani 1 2 d S . .
O1 O 0.57198(11) 0.2346(4) 0.2156(3) 0.0272(8) Uani 1 1 d . . .
O2 O 0.54775(12) 0.4511(4) 0.2558(3) 0.0364(10) Uani 1 1 d . . .
O3 O 0.55226(11) 0.7347(4) 0.1590(3) 0.0317(9) Uani 1 1 d . . .
O4 O 0.60480(10) 0.8266(4) 0.0808(3) 0.0259(7) Uani 1 1 d . . .
O5 O 0.7293(4) 0.1069(18) 0.5682(7) 0.059(4) Uani 0.74(3) 1 d P A 1
O5B O 0.7173(10) 0.179(4) 0.584(2) 0.059(4) Uani 0.26(3) 1 d P A 2
O6 O 0.67408(10) -0.0175(5) 0.5792(3) 0.0310(8) Uani 1 1 d . . .
O7 O 0.60818(11) -0.0723(4) 0.4436(3) 0.0236(8) Uani 1 1 d . . .
O8 O 0.60068(10) -0.0396(4) 0.2765(2) 0.0220(6) Uani 1 1 d . . .
O9 O 0.54333(11) 0.0393(5) 0.0709(4) 0.0509(13) Uani 1 1 d . . .
H9A H 0.5261 0.0321 0.1134 0.076 Uiso 0.50 1 d PR B 1
H9B H 0.5366 -0.0236 0.0290 0.076 Uiso 0.50 1 d PR B 1
H9C H 0.5387 -0.0369 0.1014 0.076 Uiso 0.50 1 d PR B 2
H9D H 0.5251 0.0977 0.0777 0.076 Uiso 0.50 1 d PR B 2
O10 O 0.46791(12) 0.8110(5) 0.1544(3) 0.0438(11) Uani 1 1 d . . .
H10A H 0.4504 0.8541 0.1843 0.066 Uiso 1 1 d R . .
H10B H 0.4621 0.8065 0.0928 0.066 Uiso 1 1 d R . .
O11 O 0.52625(15) 0.1767(7) 0.3954(4) 0.0689(16) Uani 1 1 d . . .
H11A H 0.5434 0.2116 0.3597 0.103 Uiso 1 1 d R . .
H11B H 0.5078 0.1475 0.3581 0.103 Uiso 0.50 1 d PR C 1
H11C H 0.5136 0.2427 0.4216 0.103 Uiso 0.50 1 d PR D 2
O12 O 0.5033(4) 0.5051(12) 0.4154(9) 0.031(2) Uani 0.50 1 d P . .
O12' O 0.4936(4) 0.4309(12) 0.5737(10) 0.037(3) Uani 0.50 1 d P . .
C15 C 0.4973(7) 0.525(2) 0.5101(18) 0.036(4) Uani 0.50 1 d P . .
H15A H 0.4986 0.6233 0.5335 0.044 Uiso 0.50 1 d PR . .
N1 N 0.61705(11) 0.3376(4) 0.0669(3) 0.0183(7) Uani 1 1 d . . .
N2 N 0.62646(14) 0.5610(4) 0.0112(4) 0.0277(10) Uani 1 1 d . . .
H2A H 0.6359 0.6325 -0.0232 0.033 Uiso 1 1 calc R . .
N3 N 0.65802(12) 0.1621(5) 0.2672(3) 0.0224(8) Uani 1 1 d . . .
N4 N 0.70632(13) 0.2207(6) 0.3773(3) 0.0341(11) Uani 1 1 d . . .
H4A H 0.7274 0.2626 0.4026 0.041 Uiso 1 1 calc R . .
C1 C 0.59304(15) 0.4345(5) 0.1196(4) 0.0199(9) Uani 1 1 d . . .
C2 C 0.59827(15) 0.5725(5) 0.0849(4) 0.0215(9) Uani 1 1 d . . .
C3 C 0.63698(15) 0.4179(5) 0.0016(4) 0.0240(10) Uani 1 1 d . . .
C4 C 0.56894(14) 0.3711(5) 0.2018(4) 0.0226(9) Uani 1 1 d . . .
C5 C 0.58361(14) 0.7205(5) 0.1109(3) 0.0197(9) Uani 1 1 d . . .
C6 C 0.66554(16) 0.3639(6) -0.0736(4) 0.0319(12) Uani 1 1 d . . .
H6A H 0.6719 0.2624 -0.0590 0.038 Uiso 1 1 calc R . .
H6B H 0.6899 0.4201 -0.0671 0.038 Uiso 1 1 calc R . .
C7 C 0.6480(2) 0.3771(8) -0.1837(4) 0.0427(14) Uani 1 1 d . . .
H7A H 0.6242 0.3198 -0.1905 0.064 Uiso 1 1 calc R . .
H7B H 0.6670 0.3423 -0.2311 0.064 Uiso 1 1 calc R . .
H7C H 0.6419 0.4777 -0.1983 0.064 Uiso 1 1 calc R . .
C8 C 0.68291(14) 0.1225(6) 0.4285(4) 0.0254(10) Uani 1 1 d . A .
C9 C 0.65243(13) 0.0894(5) 0.3587(3) 0.0177(8) Uani 1 1 d . . .
C10 C 0.69099(14) 0.2401(6) 0.2820(4) 0.0287(11) Uani 1 1 d . . .
C11 C 0.69551(17) 0.0726(7) 0.5347(4) 0.0366(14) Uani 1 1 d . . .
C12 C 0.61846(13) -0.0134(5) 0.3619(3) 0.0166(8) Uani 1 1 d . . .
C13 C 0.70970(17) 0.3389(8) 0.2059(5) 0.0428(15) Uani 1 1 d . . .
H13A H 0.6913 0.3521 0.1475 0.051 Uiso 1 1 calc R . .
H13B H 0.7142 0.4339 0.2374 0.051 Uiso 1 1 calc R . .
C14 C 0.7479(3) 0.2832(11) 0.1689(7) 0.079(3) Uani 1 1 d . . .
H14A H 0.7679 0.2890 0.2233 0.095 Uiso 1 1 calc R . .
H14B H 0.7559 0.3411 0.1118 0.095 Uiso 1 1 calc R . .
H14C H 0.7447 0.1833 0.1477 0.095 Uiso 1 1 calc R . .
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'
Er Er -0.2586 4.9576 '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
O6 Er1 O7 76.73(13) 6 6
O6 Er1 O8 106.61(13) 6 .
O7 Er1 O8 150.40(12) 6 .
O6 Er1 O4 78.97(14) 6 1_545
O7 Er1 O4 76.75(12) 6 1_545
O8 Er1 O4 75.17(12) . 1_545
O6 Er1 O1 144.76(14) 6 .
O7 Er1 O1 121.34(12) 6 .
O8 Er1 O1 73.16(12) . .
O4 Er1 O1 131.99(12) 1_545 .
O6 Er1 O9 143.57(15) 6 .
O7 Er1 O9 73.56(16) 6 .
O8 Er1 O9 89.86(16) . .
O4 Er1 O9 74.13(14) 1_545 .
O1 Er1 O9 70.69(14) . .
O6 Er1 N1 94.18(14) 6 .
O7 Er1 N1 74.28(12) 6 .
O8 Er1 N1 133.33(11) . .
O4 Er1 N1 151.03(12) 1_545 .
O1 Er1 N1 66.34(11) . .
O9 Er1 N1 97.57(15) . .
O6 Er1 N3 72.47(13) 6 .
O7 Er1 N3 139.06(13) 6 .
O8 Er1 N3 66.37(12) . .
O4 Er1 N3 121.67(13) 1_545 .
O1 Er1 N3 75.70(13) . .
O9 Er1 N3 143.34(15) . .
N1 Er1 N3 81.68(13) . .
O2 Er2 O2 90.7(2) . 2_655
O2 Er2 O10 100.34(17) . 2_655
O2 Er2 O10 147.15(13) 2_655 2_655
O2 Er2 O10 147.15(13) . .
O2 Er2 O10 100.34(17) 2_655 .
O10 Er2 O10 86.9(2) 2_655 .
O2 Er2 O12' 77.1(3) . 5_666
O2 Er2 O12' 85.5(3) 2_655 5_666
O10 Er2 O12' 67.4(3) 2_655 5_666
O10 Er2 O12' 134.1(3) . 5_666
O2 Er2 O12' 85.5(3) . 6_565
O2 Er2 O12' 77.1(3) 2_655 6_565
O10 Er2 O12' 134.1(3) 2_655 6_565
O10 Er2 O12' 67.4(3) . 6_565
O12' Er2 O12' 155.2(5) 5_666 6_565
O2 Er2 O3 77.07(13) . .
O2 Er2 O3 144.98(13) 2_655 .
O10 Er2 O3 67.86(13) 2_655 .
O10 Er2 O3 76.24(14) . .
O12' Er2 O3 122.3(4) 5_666 .
O12' Er2 O3 69.4(4) 6_565 .
O2 Er2 O3 144.98(13) . 2_655
O2 Er2 O3 77.07(13) 2_655 2_655
O10 Er2 O3 76.24(14) 2_655 2_655
O10 Er2 O3 67.86(13) . 2_655
O12' Er2 O3 69.4(4) 5_666 2_655
O12' Er2 O3 122.3(4) 6_565 2_655
O3 Er2 O3 129.87(17) . 2_655
O2 Er2 O12 73.8(3) . 2_655
O2 Er2 O12 69.1(3) 2_655 2_655
O10 Er2 O12 143.7(3) 2_655 2_655
O10 Er2 O12 81.4(3) . 2_655
O12' Er2 O12 140.6(5) 5_666 2_655
O12' Er2 O12 14.6(3) 6_565 2_655
O3 Er2 O12 76.0(3) . 2_655
O3 Er2 O12 128.7(3) 2_655 2_655
O2 Er2 O12 69.1(3) . .
O2 Er2 O12 73.8(3) 2_655 .
O10 Er2 O12 81.4(3) 2_655 .
O10 Er2 O12 143.7(3) . .
O12' Er2 O12 14.6(3) 5_666 .
O12' Er2 O12 140.6(5) 6_565 .
O3 Er2 O12 128.7(3) . .
O3 Er2 O12 76.0(3) 2_655 .
O12 Er2 O12 126.3(5) 2_655 .
C4 O1 Er1 125.7(3) . .
C4 O2 Er2 144.0(4) . .
C5 O3 Er2 148.8(3) . .
C5 O4 Er1 136.2(3) . 1_565
C11 O6 Er1 145.2(4) . 6_556
C12 O7 Er1 147.9(3) . 6_556
C12 O8 Er1 126.8(3) . .
Er1 O9 H9A 121.8 . .
Er1 O9 H9B 120.8 . .
H9A O9 H9B 102.1 . .
Er1 O9 H9C 100.3 . .
H9A O9 H9C 56.8 . .
H9B O9 H9C 70.9 . .
Er1 O9 H9D 126.9 . .
H9A O9 H9D 55.2 . .
H9B O9 H9D 110.0 . .
H9C O9 H9D 110.3 . .
Er2 O10 H10A 115.0 . .
Er2 O10 H10B 124.8 . .
H10A O10 H10B 109.9 . .
H11A O11 H11B 109.0 . .
H11A O11 H11C 109.6 . .
H11B O11 H11C 95.3 . .
O12' O12 C15 93(3) 5_666 5_666
O12' O12 C15 71(2) 5_666 .
C15 O12 C15 25.1(17) 5_666 .
O12' O12 Er2 77(2) 5_666 .
C15 O12 Er2 168.2(12) 5_666 .
C15 O12 Er2 143.1(12) . .
O12 O12' C15 57(2) 5_666 .
O12 O12' C15 81(2) 5_666 5_666
C15 O12' C15 26.6(10) . 5_666
O12 O12' Er2 88(2) 5_666 5_666
C15 O12' Er2 144.8(13) . 5_666
C15 O12' Er2 158.7(16) 5_666 5_666
C15 C15 O12 105(6) 5_666 5_666
C15 C15 O12' 78(6) 5_666 .
O12 C15 O12' 30.5(11) 5_666 .
C15 C15 O12' 76(5) 5_666 5_666
O12 C15 O12' 166(3) 5_666 5_666
O12' C15 O12' 153.4(10) . 5_666
C15 C15 O12 50(5) 5_666 .
O12 C15 O12 154.9(17) 5_666 .
O12' C15 O12 126.3(14) . .
O12' C15 O12 28.3(7) 5_666 .
C15 C15 H15A 155.3 5_666 .
O12 C15 H15A 87.1 5_666 .
O12' C15 H15A 117.4 . .
O12' C15 H15A 87.8 5_666 .
O12 C15 H15A 116.0 . .
C3 N1 C1 106.2(4) . .
C3 N1 Er1 138.9(3) . .
C1 N1 Er1 114.9(3) . .
C3 N2 C2 108.9(4) . .
C3 N2 H2A 125.5 . .
C2 N2 H2A 125.5 . .
C10 N3 C9 105.8(4) . .
C10 N3 Er1 139.8(3) . .
C9 N3 Er1 113.1(3) . .
C10 N4 C8 109.1(4) . .
C10 N4 H4A 125.5 . .
C8 N4 H4A 125.5 . .
C2 C1 N1 110.1(4) . .
C2 C1 C4 133.3(4) . .
N1 C1 C4 116.6(4) . .
C1 C2 N2 105.2(4) . .
C1 C2 C5 136.5(4) . .
N2 C2 C5 118.1(4) . .
N1 C3 N2 109.6(4) . .
N1 C3 C6 126.5(4) . .
N2 C3 C6 123.9(4) . .
O2 C4 O1 122.7(4) . .
O2 C4 C1 120.9(4) . .
O1 C4 C1 116.3(4) . .
O3 C5 O4 124.4(4) . .
O3 C5 C2 120.1(4) . .
O4 C5 C2 115.5(4) . .
C3 C6 C7 110.8(5) . .
C3 C6 H6A 109.5 . .
C7 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 N4 104.4(4) . .
C9 C8 C11 135.8(4) . .
N4 C8 C11 119.7(4) . .
C8 C9 N3 109.9(4) . .
C8 C9 C12 132.6(4) . .
N3 C9 C12 117.3(4) . .
N3 C10 N4 110.8(4) . .
N3 C10 C13 126.7(5) . .
N4 C10 C13 122.5(5) . .
O5 C11 O6 122.6(6) . .
O5 C11 O5B 35.5(14) . .
O6 C11 O5B 124.4(13) . .
O5 C11 C8 118.0(6) . .
O6 C11 C8 118.6(5) . .
O5B C11 C8 109.9(12) . .
O7 C12 O8 121.9(4) . .
O7 C12 C9 122.3(4) . .
O8 C12 C9 115.8(4) . .
C14 C13 C10 113.5(6) . .
C14 C13 H13A 108.9 . .
C10 C13 H13A 108.9 . .
C14 C13 H13B 108.9 . .
C10 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O6 2.253(3) 6
Er1 O7 2.305(3) 6
Er1 O8 2.321(3) .
Er1 O4 2.330(3) 1_545
Er1 O1 2.364(3) .
Er1 O9 2.382(4) .
Er1 N1 2.522(4) .
Er1 N3 2.555(4) .
Er2 O2 2.257(4) .
Er2 O2 2.257(4) 2_655
Er2 O10 2.352(4) 2_655
Er2 O10 2.352(4) .
Er2 O12' 2.354(14) 5_666
Er2 O12' 2.354(14) 6_565
Er2 O3 2.382(3) .
Er2 O3 2.382(3) 2_655
Er2 O12 2.415(13) 2_655
Er2 O12 2.415(13) .
O1 C4 1.266(6) .
O2 C4 1.255(6) .
O3 C5 1.254(5) .
O4 C5 1.275(6) .
O4 Er1 2.330(3) 1_565
O5 C11 1.244(10) .
O5B C11 1.36(3) .
O6 C11 1.252(7) .
O6 Er1 2.253(3) 6_556
O7 C12 1.253(5) .
O7 Er1 2.305(3) 6_556
O8 C12 1.266(5) .
O9 H9A 0.8200 .
O9 H9B 0.8199 .
O9 H9C 0.8200 .
O9 H9D 0.8200 .
O10 H10A 0.8201 .
O10 H10B 0.8201 .
O11 H11A 0.8199 .
O11 H11B 0.8201 .
O11 H11C 0.8201 .
O12 O12' 0.610(11) 5_666
O12 C15 1.01(3) 5_666
O12 C15 1.27(2) .
O12' O12 0.610(11) 5_666
O12' C15 1.20(3) .
O12' C15 1.21(3) 5_666
O12' Er2 2.354(14) 5_666
C15 C15 0.56(2) 5_666
C15 O12 1.01(3) 5_666
C15 O12' 1.21(3) 5_666
C15 H15A 0.9529 .
N1 C3 1.324(6) .
N1 C1 1.397(5) .
N2 C3 1.363(6) .
N2 C2 1.379(6) .
N2 H2A 0.8600 .
N3 C10 1.328(6) .
N3 C9 1.384(6) .
N4 C10 1.338(7) .
N4 C8 1.383(6) .
N4 H4A 0.8600 .
C1 C2 1.355(6) .
C1 C4 1.486(6) .
C2 C5 1.485(6) .
C3 C6 1.483(7) .
C6 C7 1.535(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.379(6) .
C8 C11 1.504(7) .
C9 C12 1.482(6) .
C10 C13 1.498(7) .
C13 C14 1.480(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
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 H9B O11 0.82 2.25 3.061(7) 169.6 6
O9 H9D O11 0.82 1.92 2.708(6) 161.3 2_655
O9 H9C O3 0.82 2.26 3.025(6) 155.1 1_545
O9 H9D O11 0.82 1.92 2.708(6) 161.3 2_655
O10 H10A O8 0.82 2.06 2.857(5) 165.5 2_665
O10 H10B O9 0.82 2.56 3.249(7) 142.8 5_665
O11 H11A O1 0.82 2.15 2.899(6) 151.8 .
O11 H11A O2 0.82 2.58 3.199(6) 133.1 .
O11 H11B O9 0.82 2.22 2.708(6) 118.8 2_655
O11 H11C O12 0.82 2.43 3.116(13) 142.3 .
N4 H4A O5B 0.86 1.94 2.76(3) 158.8 7_656
N4 H4A O5 0.86 1.91 2.751(9) 164.9 7_656
