#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/50/2225084.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_2225084
loop_
_publ_author_name
'Gao, Ting'
'Li, Guang-Ming'
'Gao, Po'
'Yan, Peng-Fei'
'Hou, Guang-Feng'
_publ_section_title
'[N,N'-Bis(3-methoxy-2-oxidobenzylidene)ethane-1,2-diaminium-κ⁴O,O',O'',O''']tris(nitrato-κ²O,O')erbium(III)'
_journal_coeditor_code           PK2218
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m107
_journal_paper_doi               10.1107/S1600536809055184
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Er (N O3)3 (C18 H20 N2 O4)]'
_chemical_formula_moiety         'C18 H20 Er N5 O13'
_chemical_formula_sum            'C18 H20 Er N5 O13'
_chemical_formula_weight         681.65
_chemical_name_systematic
;
[N,N'-Bis(3-methoxy-2-oxidobenzylidene)ethane-1,2-diaminium-
κ⁴O,O',O'',O''']tris(nitrato-
κ²O,O')erbium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.098(3)
_cell_length_b                   11.865(2)
_cell_length_c                   14.571(3)
_cell_measurement_reflns_used    19557
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      55.00
_cell_measurement_theta_min      6.71
_cell_volume                     2365.1(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21792
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.626
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5358
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0217
_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)+(0.0212P)²+1.4950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                4748
_reflns_number_total             5358
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2218.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_cell_volume        2365.1(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225084
_cod_database_fobs_code          2225084
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 1.11705(18) 0.8605(2) 0.45224(18) 0.0382(5) Uani d . 1 . .
C C2 1.20341(19) 0.8854(2) 0.42275(19) 0.0407(5) Uani d . 1 . .
C C3 1.28633(19) 0.9208(2) 0.4865(2) 0.0473(6) Uani d . 1 . .
H H3 1.3434 0.9334 0.4667 0.057 Uiso calc R 1 . .
C C4 1.2851(2) 0.9379(2) 0.5812(2) 0.0514(7) Uani d . 1 . .
H H4 1.3416 0.9618 0.6241 0.062 Uiso calc R 1 . .
C C5 1.2025(2) 0.9199(2) 0.6108(2) 0.0482(6) Uani d . 1 . .
H H5 1.2021 0.9338 0.6736 0.058 Uiso calc R 1 . .
C C6 1.11664(18) 0.8802(2) 0.54721(17) 0.0398(5) Uani d . 1 . .
C C7 1.03136(19) 0.8571(2) 0.57937(18) 0.0419(6) Uani d . 1 . .
H H7 1.0340 0.8661 0.6433 0.050 Uiso calc R 1 . .
C C8 0.8585(2) 0.8013(2) 0.5501(2) 0.0476(6) Uani d . 1 . .
H H8A 0.8190 0.8692 0.5424 0.057 Uiso calc R 1 . .
H H8B 0.8721 0.7791 0.6161 0.057 Uiso calc R 1 . .
C C9 0.8026(2) 0.7084(2) 0.4892(2) 0.0463(6) Uani d . 1 . .
H H9A 0.8384 0.6381 0.5029 0.056 Uiso calc R 1 . .
H H9B 0.7395 0.6985 0.5038 0.056 Uiso calc R 1 . .
C C10 0.71313(18) 0.7852(2) 0.33653(19) 0.0405(6) Uani d . 1 . .
H H10 0.6585 0.7963 0.3607 0.049 Uiso calc R 1 . .
C C11 0.70956(17) 0.8234(2) 0.24387(18) 0.0378(5) Uani d . 1 . .
C C12 0.62437(19) 0.8736(2) 0.1881(2) 0.0487(6) Uani d . 1 . .
H H12 0.5690 0.8799 0.2118 0.058 Uiso calc R 1 . .
C C13 0.6223(2) 0.9123(3) 0.1009(2) 0.0562(8) Uani d . 1 . .
H H13 0.5652 0.9442 0.0647 0.067 Uiso calc R 1 . .
C C14 0.7057(2) 0.9052(2) 0.0634(2) 0.0509(7) Uani d . 1 . .
H H14 0.7033 0.9319 0.0029 0.061 Uiso calc R 1 . .
C C15 0.78977(18) 0.8588(2) 0.11660(18) 0.0393(5) Uani d . 1 . .
C C16 0.79432(17) 0.8157(2) 0.20754(18) 0.0353(5) Uani d . 1 . .
C C17 0.8799(3) 0.8857(3) -0.0015(2) 0.0660(9) Uani d . 1 . .
H H15 0.8287 0.8495 -0.0475 0.099 Uiso calc R 1 . .
H H16 0.9420 0.8669 -0.0135 0.099 Uiso calc R 1 . .
H H17 0.8708 0.9659 -0.0056 0.099 Uiso calc R 1 . .
C C18 1.2751(3) 0.8925(4) 0.2892(3) 0.0813(12) Uani d . 1 . .
H H18 1.2967 0.9685 0.3043 0.122 Uiso calc R 1 . .
H H19 1.2567 0.8835 0.2217 0.122 Uiso calc R 1 . .
H H20 1.3270 0.8411 0.3158 0.122 Uiso calc R 1 . .
Er Er1 1.027172(8) 0.791612(9) 0.235283(7) 0.03487(4) Uani d . 1 . .
H H1 0.954(2) 0.824(3) 0.4667(10) 0.055(9) Uiso d D 1 . .
H H2 0.8358(18) 0.723(3) 0.364(2) 0.065(10) Uiso d D 1 . .
N N1 0.95017(17) 0.8241(2) 0.52382(16) 0.0431(5) Uani d D 1 . .
N N2 0.78847(16) 0.7357(2) 0.38932(16) 0.0410(5) Uani d D 1 . .
N N3 1.0155(2) 1.0328(2) 0.1988(2) 0.0662(7) Uani d . 1 . .
N N4 1.07427(19) 0.6872(2) 0.07369(18) 0.0498(6) Uani d . 1 . .
N N5 1.08572(16) 0.57223(19) 0.31635(15) 0.0422(5) Uani d . 1 . .
O O1 1.04131(13) 0.82028(18) 0.39117(13) 0.0500(5) Uani d . 1 . .
O O2 1.19230(13) 0.86931(18) 0.32755(13) 0.0500(5) Uani d . 1 . .
O O3 0.87510(12) 0.77016(15) 0.25531(12) 0.0393(4) Uani d . 1 . .
O O4 0.87710(14) 0.84819(17) 0.09111(13) 0.0485(4) Uani d . 1 . .
O O5 0.97238(19) 0.9849(2) 0.25442(16) 0.0729(7) Uani d . 1 . .
O O6 1.0101(3) 1.1337(2) 0.1861(3) 0.1093(11) Uani d . 1 . .
O O7 1.06391(17) 0.96856(19) 0.15897(16) 0.0613(6) Uani d . 1 . .
O O8 1.12293(19) 0.7666(2) 0.11639(19) 0.0714(7) Uani d . 1 . .
O O9 1.0911(2) 0.6461(2) 0.00302(18) 0.0794(7) Uani d . 1 . .
O O10 1.00528(15) 0.6536(2) 0.10706(16) 0.0615(6) Uani d . 1 . .
O O11 1.14616(13) 0.64176(18) 0.29752(16) 0.0543(5) Uani d . 1 . .
O O12 1.11095(15) 0.48027(17) 0.35168(15) 0.0566(5) Uani d . 1 . .
O O13 0.99850(14) 0.60343(17) 0.29684(16) 0.0547(5) Uani d . 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C6 . . 122.4(2) ?
O1 C1 C2 . . 119.4(2) ?
C6 C1 C2 . . 118.2(2) ?
C3 C2 O2 . . 126.7(2) ?
C3 C2 C1 . . 120.9(2) ?
O2 C2 C1 . . 112.4(2) ?
C2 C3 C4 . . 120.1(3) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.6(3) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 120.6(3) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C1 C6 C5 . . 119.6(2) ?
C1 C6 C7 . . 119.9(2) ?
C5 C6 C7 . . 120.4(2) ?
N1 C7 C6 . . 123.0(2) ?
N1 C7 H7 . . 118.5 ?
C6 C7 H7 . . 118.5 ?
N1 C8 C9 . . 110.5(2) ?
N1 C8 H8A . . 109.6 ?
C9 C8 H8A . . 109.6 ?
N1 C8 H8B . . 109.6 ?
C9 C8 H8B . . 109.6 ?
H8A C8 H8B . . 108.1 ?
N2 C9 C8 . . 110.5(2) ?
N2 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
N2 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
N2 C10 C11 . . 123.3(2) ?
N2 C10 H10 . . 118.4 ?
C11 C10 H10 . . 118.4 ?
C12 C11 C10 . . 121.0(2) ?
C12 C11 C16 . . 119.2(2) ?
C10 C11 C16 . . 119.7(2) ?
C13 C12 C11 . . 120.7(3) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 121.0(2) ?
C12 C13 H13 . . 119.5 ?
C14 C13 H13 . . 119.5 ?
C15 C14 C13 . . 119.6(3) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C14 C15 O4 . . 126.5(2) ?
C14 C15 C16 . . 121.1(2) ?
O4 C15 C16 . . 112.4(2) ?
O3 C16 C15 . . 119.3(2) ?
O3 C16 C11 . . 122.2(2) ?
C15 C16 C11 . . 118.4(2) ?
O4 C17 H15 . . 109.5 ?
O4 C17 H16 . . 109.5 ?
H15 C17 H16 . . 109.5 ?
O4 C17 H17 . . 109.5 ?
H15 C17 H17 . . 109.5 ?
H16 C17 H17 . . 109.5 ?
O2 C18 H18 . . 109.5 ?
O2 C18 H19 . . 109.5 ?
H18 C18 H19 . . 109.5 ?
O2 C18 H20 . . 109.5 ?
H18 C18 H20 . . 109.5 ?
H19 C18 H20 . . 109.5 ?
O3 Er1 O1 . . 75.02(7) ?
O3 Er1 O10 . . 94.30(7) ?
O1 Er1 O10 . . 146.42(8) ?
O3 Er1 O5 . . 75.82(7) ?
O1 Er1 O5 . . 72.48(8) ?
O10 Er1 O5 . . 136.56(9) ?
O3 Er1 O8 . . 141.41(8) ?
O1 Er1 O8 . . 142.88(8) ?
O10 Er1 O8 . . 51.00(7) ?
O5 Er1 O8 . . 115.70(8) ?
O3 Er1 O11 . . 117.19(6) ?
O1 Er1 O11 . . 81.46(8) ?
O10 Er1 O11 . . 75.35(8) ?
O5 Er1 O11 . . 146.82(8) ?
O8 Er1 O11 . . 74.41(9) ?
O3 Er1 O13 . . 66.82(6) ?
O1 Er1 O13 . . 75.74(8) ?
O10 Er1 O13 . . 70.83(8) ?
O5 Er1 O13 . . 135.84(7) ?
O8 Er1 O13 . . 108.19(8) ?
O11 Er1 O13 . . 51.07(6) ?
O3 Er1 O7 . . 117.50(7) ?
O1 Er1 O7 . . 110.20(8) ?
O10 Er1 O7 . . 103.00(8) ?
O5 Er1 O7 . . 50.82(7) ?
O8 Er1 O7 . . 65.02(8) ?
O11 Er1 O7 . . 125.25(7) ?
O13 Er1 O7 . . 173.13(7) ?
O3 Er1 O2 . . 138.34(6) ?
O1 Er1 O2 . . 64.51(6) ?
O10 Er1 O2 . . 124.92(7) ?
O5 Er1 O2 . . 82.83(8) ?
O8 Er1 O2 . . 80.16(8) ?
O11 Er1 O2 . . 67.34(7) ?
O13 Er1 O2 . . 109.97(7) ?
O7 Er1 O2 . . 70.74(7) ?
O3 Er1 O4 . . 62.17(6) ?
O1 Er1 O4 . . 127.71(7) ?
O10 Er1 O4 . . 68.86(7) ?
O5 Er1 O4 . . 69.22(8) ?
O8 Er1 O4 . . 86.66(8) ?
O11 Er1 O4 . . 143.86(7) ?
O13 Er1 O4 . . 110.04(7) ?
O7 Er1 O4 . . 69.43(7) ?
O2 Er1 O4 . . 139.98(7) ?
O3 Er1 N4 . . 118.27(8) ?
O1 Er1 N4 . . 155.06(7) ?
O10 Er1 N4 . . 25.63(7) ?
O5 Er1 N4 . . 129.48(7) ?
O8 Er1 N4 . . 25.37(7) ?
O11 Er1 N4 . . 73.69(7) ?
O13 Er1 N4 . . 89.91(7) ?
O7 Er1 N4 . . 83.31(7) ?
O2 Er1 N4 . . 102.96(7) ?
O4 Er1 N4 . . 76.17(7) ?
O3 Er1 N5 . . 91.84(6) ?
O1 Er1 N5 . . 77.16(7) ?
O10 Er1 N5 . . 71.38(8) ?
O5 Er1 N5 . . 149.24(7) ?
O8 Er1 N5 . . 91.62(8) ?
O11 Er1 N5 . . 25.67(6) ?
O13 Er1 N5 . . 25.39(6) ?
O7 Er1 N5 . . 150.63(7) ?
O2 Er1 N5 . . 88.63(7) ?
O4 Er1 N5 . . 129.63(6) ?
N4 Er1 N5 . . 81.22(7) ?
C7 N1 C8 . . 126.7(2) ?
C7 N1 H1 . . 111(2) ?
C8 N1 H1 . . 122(2) ?
C10 N2 C9 . . 126.2(2) ?
C10 N2 H2 . . 116(2) ?
C9 N2 H2 . . 117(2) ?
O6 N3 O7 . . 123.4(3) ?
O6 N3 O5 . . 121.5(3) ?
O7 N3 O5 . . 115.1(3) ?
O6 N3 Er1 . . 178.1(2) ?
O7 N3 Er1 . . 58.24(15) ?
O5 N3 Er1 . . 56.87(16) ?
O9 N4 O8 . . 122.3(3) ?
O9 N4 O10 . . 122.0(3) ?
O8 N4 O10 . . 115.7(2) ?
O9 N4 Er1 . . 177.1(2) ?
O8 N4 Er1 . . 58.09(13) ?
O10 N4 Er1 . . 57.67(14) ?
O12 N5 O13 . . 122.0(2) ?
O12 N5 O11 . . 122.1(2) ?
O13 N5 O11 . . 115.8(2) ?
O12 N5 Er1 . . 179.17(19) ?
O13 N5 Er1 . . 58.18(13) ?
O11 N5 Er1 . . 57.65(13) ?
C1 O1 Er1 . . 126.89(16) ?
C2 O2 C18 . . 117.5(2) ?
C2 O2 Er1 . . 116.64(14) ?
C18 O2 Er1 . . 125.79(19) ?
C16 O3 Er1 . . 128.54(15) ?
C15 O4 C17 . . 117.2(2) ?
C15 O4 Er1 . . 113.57(14) ?
C17 O4 Er1 . . 128.36(18) ?
N3 O5 Er1 . . 97.71(18) ?
N3 O7 Er1 . . 96.36(16) ?
N4 O8 Er1 . . 96.54(16) ?
N4 O10 Er1 . . 96.69(17) ?
N5 O11 Er1 . . 96.68(14) ?
N5 O13 Er1 . . 96.42(15) ?
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
C1 O1 . 1.304(3) ?
C1 C6 . 1.405(3) ?
C1 C2 . 1.417(3) ?
C2 C3 . 1.371(4) ?
C2 O2 . 1.371(3) ?
C3 C4 . 1.399(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.354(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.416(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.419(4) ?
C7 N1 . 1.293(3) ?
C7 H7 . 0.9300 ?
C8 N1 . 1.460(3) ?
C8 C9 . 1.512(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 N2 . 1.457(3) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 N2 . 1.292(3) ?
C10 C11 . 1.413(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.409(4) ?
C11 C16 . 1.422(3) ?
C12 C13 . 1.344(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.413(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.365(4) ?
C14 H14 . 0.9300 ?
C15 O4 . 1.375(3) ?
C15 C16 . 1.407(3) ?
C16 O3 . 1.300(3) ?
C17 O4 . 1.430(3) ?
C17 H15 . 0.9600 ?
C17 H16 . 0.9600 ?
C17 H17 . 0.9600 ?
C18 O2 . 1.437(3) ?
C18 H18 . 0.9600 ?
C18 H19 . 0.9600 ?
C18 H20 . 0.9600 ?
Er1 O3 . 2.2469(17) ?
Er1 O1 . 2.2576(19) ?
Er1 O10 . 2.447(2) ?
Er1 O5 . 2.458(2) ?
Er1 O8 . 2.458(2) ?
Er1 O11 . 2.462(2) ?
Er1 O13 . 2.476(2) ?
Er1 O7 . 2.488(2) ?
Er1 O2 . 2.562(2) ?
Er1 O4 . 2.682(2) ?
Er1 N4 . 2.877(2) ?
Er1 N5 . 2.895(2) ?
N1 H1 . 0.846(10) ?
N2 H2 . 0.847(10) ?
N3 O6 . 1.211(4) ?
N3 O7 . 1.255(3) ?
N3 O5 . 1.260(3) ?
N4 O9 . 1.213(3) ?
N4 O8 . 1.241(3) ?
N4 O10 . 1.253(3) ?
N5 O12 . 1.222(3) ?
N5 O13 . 1.249(3) ?
N5 O11 . 1.263(3) ?
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
N2 H2 O3 . 0.847(10) 1.89(3) 2.574(3) 137(3)
N1 H1 O1 . 0.846(10) 1.84(2) 2.567(3) 143(3)
C7 H7 O5 3_776 0.93 2.33 3.073(3) 136.9
C9 H9A O12 3_766 0.97 2.50 3.241(3) 133.2
C10 H10 O9 4_576 0.93 2.57 3.395(4) 147.5
C14 H14 O12 4_575 0.93 2.50 3.341(4) 150.4
