#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338835.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_4338835
loop_
_publ_author_name
'Zheng, Xiang-Jun'
'Ablet, Ayjamal'
'Ng, Christie'
'Wong, Wing-Tak'
_publ_section_title
;
 Intensive Upconversion Luminescence of Na-Codoped Rare-Earth Oxides with
 a Novel RE-Na Heterometallic Complex as Precursor.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6788
_journal_page_last               6793
_journal_paper_doi               10.1021/ic500592k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C14 H14 Er N4 Na3 O18'
_chemical_formula_weight         762.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                98.120(2)
_cell_angle_beta                 106.659(2)
_cell_angle_gamma                94.655(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8294(9)
_cell_length_b                   9.2401(10)
_cell_length_c                   15.0407(16)
_cell_measurement_reflns_used    1267
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.59
_cell_measurement_theta_min      2.24
_cell_volume                     1154.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5924
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_min         1.435
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0626P)²+3.5741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3222
_reflns_number_total             4126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500592k_si_002.cif
_cod_data_source_block           Er
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338833--4338836.cif.
;
_cod_database_code               4338835
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.863
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Er1 Er 0.23053(6) 0.89620(5) 0.23882(3) 0.01921(17) Uani 1 1 d . .
Na1 Na 0.7321(5) 0.3992(5) 0.2411(3) 0.0316(10) Uani 1 1 d . .
Na2 Na 0.6135(6) 0.0302(6) 0.1585(3) 0.0481(13) Uani 1 1 d . .
Na3 Na 0.9316(6) 0.1165(6) 0.3600(3) 0.0461(13) Uani 1 1 d . .
O1 O 0.3794(9) 0.7092(8) 0.2124(5) 0.0316(18) Uani 1 1 d . .
O2 O 0.5678(11) 0.5700(10) 0.2651(6) 0.055(3) Uani 1 1 d . .
O3 O 0.5422(9) 0.9511(9) 0.6903(5) 0.039(2) Uani 1 1 d . .
O4 O 0.3283(9) 0.7928(9) 0.6703(5) 0.0361(19) Uani 1 1 d . .
O5 O 0.2199(10) 1.0212(8) 0.5368(5) 0.0349(19) Uani 1 1 d . .
O6 O 0.1635(8) 0.9858(8) 0.3810(4) 0.0234(16) Uani 1 1 d . .
O7 O 0.0614(9) 1.0570(9) 0.1999(5) 0.036(2) Uani 1 1 d . .
O8 O -0.1159(9) 1.2080(8) 0.2129(5) 0.0309(18) Uani 1 1 d . .
O9 O -0.2783(9) 0.9889(9) 0.0320(5) 0.040(2) Uani 1 1 d . .
O10 O -0.3265(8) 1.0273(8) -0.1158(5) 0.0276(17) Uani 1 1 d . .
O11 O -0.0197(9) 1.2864(8) -0.2239(5) 0.0323(19) Uani 1 1 d . .
O12 O 0.1829(10) 1.4604(9) -0.1390(6) 0.041(2) Uani 1 1 d . .
O13 O 0.5267(10) 0.2610(10) 0.1113(6) 0.050(2) Uani 1 1 d . .
H13A H 0.5193 0.2818 0.0572 0.075 Uiso 1 1 d R U
H13B H 0.5324 0.3352 0.1530 0.075 Uiso 1 1 d R U
O14 O 0.7687(11) -0.1073(10) 0.2648(7) 0.053(2) Uani 1 1 d . .
H14A H 0.7038 -0.1443 0.2902 0.080 Uiso 1 1 d R U
H14B H 0.8495 -0.1535 0.2749 0.080 Uiso 1 1 d R U
O15 O 1.0613(11) 0.2715(10) 0.4956(6) 0.063(3) Uani 1 1 d . .
H15A H 1.0206 0.3361 0.5243 0.095 Uiso 1 1 d R U
H15B H 1.1149 0.2198 0.5323 0.095 Uiso 1 1 d R U
O16 O 0.9775(11) 0.5282(11) 0.3601(7) 0.060(3) Uani 1 1 d . .
H16A H 1.0185 0.4523 0.3759 0.090 Uiso 1 1 d R U
H16B H 1.0324 0.5738 0.3322 0.090 Uiso 1 1 d R U
O17 O 0.7665(12) 0.5865(11) 0.6828(7) 0.069(3) Uani 1 1 d . .
H17A H 0.6966 0.6281 0.6475 0.103 Uiso 1 1 d R U
H17B H 0.7803 0.6271 0.7393 0.103 Uiso 1 1 d R U
O18 O 0.5019(14) 0.6626(17) 0.0620(8) 0.110(5) Uani 1 1 d . .
H18A H 0.4552 0.6856 0.1032 0.165 Uiso 1 1 d R U
H18B H 0.5845 0.6299 0.0927 0.165 Uiso 1 1 d R U
N1 N 0.3589(9) 0.7922(9) 0.3795(6) 0.0197(19) Uani 1 1 d . .
N2 N 0.5401(10) 0.6984(10) 0.5378(6) 0.027(2) Uani 1 1 d . .
N5 N -0.0764(10) 1.2160(9) -0.0750(6) 0.0196(18) Uani 1 1 d . .
N6 N 0.1201(10) 1.3231(9) 0.1064(6) 0.0225(19) Uani 1 1 d . .
C1 C 0.4603(13) 0.6959(11) 0.3731(7) 0.024(2) Uani 1 1 d . .
C2 C 0.5529(12) 0.6498(11) 0.4534(7) 0.022(2) Uani 1 1 d . .
H2 H 0.6249 0.5838 0.4476 0.027 Uiso 1 1 calc R U
C3 C 0.4360(11) 0.7976(10) 0.5441(7) 0.018(2) Uani 1 1 d . .
C4 C 0.3469(11) 0.8424(10) 0.4635(7) 0.017(2) Uani 1 1 d . .
C5 C 0.4732(14) 0.6503(13) 0.2771(8) 0.032(3) Uani 1 1 d . .
C6 C 0.4335(12) 0.8489(12) 0.6424(7) 0.021(2) Uani 1 1 d . .
C7 C 0.2326(11) 0.9632(11) 0.4616(7) 0.018(2) Uani 1 1 d . .
C8 C -0.0048(11) 1.2180(10) 0.0889(7) 0.017(2) Uani 1 1 d . .
C9 C -0.1055(12) 1.1679(11) -0.0018(7) 0.019(2) Uani 1 1 d . .
C10 C 0.0493(12) 1.3195(11) -0.0599(7) 0.020(2) Uani 1 1 d . .
C11 C 0.1435(13) 1.3715(12) 0.0314(7) 0.028(3) Uani 1 1 d . .
H11 H 0.2283 1.4446 0.0411 0.034 Uiso 1 1 calc R U
C12 C -0.0246(12) 1.1616(10) 0.1742(6) 0.018(2) Uani 1 1 d . .
C13 C -0.2486(12) 1.0508(11) -0.0298(7) 0.024(2) Uani 1 1 d . .
C14 C 0.0746(13) 1.3623(12) -0.1478(8) 0.026(3) Uani 1 1 d . .
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'
Na Na 0.0362 0.0249 '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
O7 Er1 O3 100.6(3) . 2_676
O7 Er1 O1 156.2(3) . .
O3 Er1 O1 89.2(3) 2_676 .
O7 Er1 O11 90.8(3) . 2_575
O3 Er1 O11 157.5(3) 2_676 2_575
O1 Er1 O11 87.9(3) . 2_575
O7 Er1 O10 83.0(3) . 2_575
O3 Er1 O10 73.0(3) 2_676 2_575
O1 Er1 O10 79.1(3) . 2_575
O11 Er1 O10 128.0(2) 2_575 2_575
O7 Er1 O6 74.1(3) . .
O3 Er1 O6 83.8(3) 2_676 .
O1 Er1 O6 129.0(2) . .
O11 Er1 O6 80.8(3) 2_575 .
O10 Er1 O6 143.7(2) 2_575 .
O7 Er1 N1 137.9(3) . .
O3 Er1 N1 75.8(3) 2_676 .
O1 Er1 N1 65.5(3) . .
O11 Er1 N1 82.8(3) 2_575 .
O10 Er1 N1 132.5(3) 2_575 .
O6 Er1 N1 63.8(2) . .
O7 Er1 N5 78.2(3) . 2_575
O3 Er1 N5 136.3(3) 2_676 2_575
O1 Er1 N5 79.8(3) . 2_575
O11 Er1 N5 64.8(3) 2_575 2_575
O10 Er1 N5 63.4(2) 2_575 2_575
O6 Er1 N5 135.1(3) . 2_575
N1 Er1 N5 133.2(3) . 2_575
O7 Er1 Na2 105.2(2) . 1_565
O3 Er1 Na2 45.7(2) 2_676 1_565
O1 Er1 Na2 66.5(2) . 1_565
O11 Er1 Na2 148.6(2) 2_575 1_565
O10 Er1 Na2 32.87(18) 2_575 1_565
O6 Er1 Na2 129.14(19) . 1_565
N1 Er1 Na2 101.3(2) . 1_565
N5 Er1 Na2 91.8(2) 2_575 1_565
O2 Na1 O8 175.4(4) . 1_645
O2 Na1 O13 91.4(4) . .
O8 Na1 O13 84.9(3) 1_645 .
O2 Na1 O12 89.8(3) . 2_675
O8 Na1 O12 92.9(3) 1_645 2_675
O13 Na1 O12 90.5(3) . 2_675
O2 Na1 O16 97.1(4) . .
O8 Na1 O16 86.9(3) 1_645 .
O13 Na1 O16 169.8(4) . .
O12 Na1 O16 83.9(3) 2_675 .
O2 Na1 O4 103.1(3) . 2_666
O8 Na1 O4 74.0(3) 1_645 2_666
O13 Na1 O4 85.5(3) . 2_666
O12 Na1 O4 166.6(3) 2_675 2_666
O16 Na1 O4 98.0(3) . 2_666
O2 Na1 Na2 125.3(3) . .
O8 Na1 Na2 50.1(2) 1_645 .
O13 Na1 Na2 45.7(2) . .
O12 Na1 Na2 116.9(3) 2_675 .
O16 Na1 Na2 130.4(3) . .
O4 Na1 Na2 52.2(2) 2_666 .
O2 Na1 Na3 138.5(3) . .
O8 Na1 Na3 40.6(2) 1_645 .
O13 Na1 Na3 103.6(3) . .
O12 Na1 Na3 127.8(3) 2_675 .
O16 Na1 Na3 73.7(3) . .
O4 Na1 Na3 41.7(2) 2_666 .
Na2 Na1 Na3 57.84(13) . .
O2 Na1 H13B 72.9 . .
O8 Na1 H13B 103.3 1_645 .
O13 Na1 H13B 18.7 . .
O12 Na1 H13B 92.7 2_675 .
O16 Na1 H13B 169.4 . .
O4 Na1 H13B 87.6 2_666 .
Na2 Na1 H13B 59.9 . .
Na3 Na1 H13B 115.9 . .
O9 Na2 O14 100.8(4) 1_645 .
O9 Na2 O10 115.0(3) 1_645 2_565
O14 Na2 O10 116.9(3) . 2_565
O9 Na2 O13 90.7(3) 1_645 .
O14 Na2 O13 152.9(4) . .
O10 Na2 O13 78.8(3) 2_565 .
O9 Na2 O8 75.0(3) 1_645 1_645
O14 Na2 O8 81.6(3) . 1_645
O10 Na2 O8 154.7(3) 2_565 1_645
O13 Na2 O8 77.8(3) . 1_645
O9 Na2 O4 140.6(3) 1_645 2_666
O14 Na2 O4 77.0(3) . 2_666
O10 Na2 O4 100.1(3) 2_565 2_666
O13 Na2 O4 78.5(3) . 2_666
O8 Na2 O4 65.7(3) 1_645 2_666
O9 Na2 O3 173.6(3) 1_645 2_666
O14 Na2 O3 77.9(3) . 2_666
O10 Na2 O3 61.0(2) 2_565 2_666
O13 Na2 O3 93.1(3) . 2_666
O8 Na2 O3 110.8(3) 1_645 2_666
O4 Na2 O3 45.4(2) 2_666 2_666
O9 Na2 Na1 102.0(3) 1_645 .
O14 Na2 Na1 109.4(3) . .
O10 Na2 Na1 111.3(3) 2_565 .
O13 Na2 Na1 43.8(2) . .
O8 Na2 Na1 43.59(19) 1_645 .
O4 Na2 Na1 45.70(19) 2_666 .
O3 Na2 Na1 84.3(2) 2_666 .
O9 Na2 Na3 106.4(3) 1_645 .
O14 Na2 Na3 45.0(2) . .
O10 Na2 Na3 138.1(3) 2_565 .
O13 Na2 Na3 108.3(3) . .
O8 Na2 Na3 44.6(2) 1_645 .
O4 Na2 Na3 45.06(19) 2_666 .
O3 Na2 Na3 77.2(2) 2_666 .
Na1 Na2 Na3 64.48(14) . .
O9 Na2 Er1 141.5(3) 1_645 1_545
O14 Na2 Er1 88.6(3) . 1_545
O10 Na2 Er1 32.71(17) 2_565 1_545
O13 Na2 Er1 97.6(3) . 1_545
O8 Na2 Er1 143.5(2) 1_645 1_545
O4 Na2 Er1 77.9(2) 2_666 1_545
O3 Na2 Er1 32.79(15) 2_666 1_545
Na1 Na2 Er1 109.93(15) . 1_545
Na3 Na2 Er1 106.52(15) . 1_545
O15 Na3 O8 118.9(4) . 1_645
O15 Na3 O6 88.8(3) . 1_645
O8 Na3 O6 108.3(3) 1_645 1_645
O15 Na3 O14 155.2(4) . .
O8 Na3 O14 85.2(3) 1_645 .
O6 Na3 O14 88.8(3) 1_645 .
O15 Na3 O4 98.6(3) . 2_666
O8 Na3 O4 73.6(3) 1_645 2_666
O6 Na3 O4 170.3(4) 1_645 2_666
O14 Na3 O4 81.9(3) . 2_666
O15 Na3 O5 86.1(4) . 2_666
O8 Na3 O5 142.0(3) 1_645 2_666
O6 Na3 O5 99.7(3) 1_645 2_666
O14 Na3 O5 69.9(3) . 2_666
O4 Na3 O5 74.8(3) 2_666 2_666
O15 Na3 O7 123.8(4) . 1_645
O8 Na3 O7 47.3(2) 1_645 1_645
O6 Na3 O7 61.9(2) 1_645 1_645
O14 Na3 O7 76.1(3) . 1_645
O4 Na3 O7 117.7(3) 2_666 1_645
O5 Na3 O7 141.7(3) 2_666 1_645
O15 Na3 C12 122.1(4) . 1_645
O8 Na3 C12 22.2(2) 1_645 1_645
O6 Na3 C12 86.2(3) 1_645 1_645
O14 Na3 C12 82.4(3) . 1_645
O4 Na3 C12 95.0(3) 2_666 1_645
O5 Na3 C12 151.4(3) 2_666 1_645
O7 Na3 C12 25.4(2) 1_645 1_645
O15 Na3 Na2 149.3(3) . .
O8 Na3 Na2 49.9(2) 1_645 .
O6 Na3 Na2 121.4(2) 1_645 .
O14 Na3 Na2 43.8(2) . .
O4 Na3 Na2 52.2(2) 2_666 .
O5 Na3 Na2 93.6(2) 2_666 .
O7 Na3 Na2 72.7(2) 1_645 .
C12 Na3 Na2 60.3(2) 1_645 .
O15 Na3 Na1 95.1(3) . .
O8 Na3 Na1 39.6(2) 1_645 .
O6 Na3 Na1 143.6(3) 1_645 .
O14 Na3 Na1 101.4(3) . .
O4 Na3 Na1 42.3(2) 2_666 .
O5 Na3 Na1 116.7(2) 2_666 .
O7 Na3 Na1 86.55(19) 1_645 .
C12 Na3 Na1 61.2(2) 1_645 .
Na2 Na3 Na1 57.68(14) . .
O15 Na3 H14B 146.9 . .
O8 Na3 H14B 92.3 1_645 .
O6 Na3 H14B 69.7 1_645 .
O14 Na3 H14B 19.2 . .
O4 Na3 H14B 101.0 2_666 .
O5 Na3 H14B 73.7 2_666 .
O7 Na3 H14B 68.5 1_645 .
C12 Na3 H14B 82.5 1_645 .
Na2 Na3 H14B 60.1 . .
Na1 Na3 H14B 117.3 . .
O15 Na3 H15B 18.1 . .
O8 Na3 H15B 133.4 1_645 .
O6 Na3 H15B 74.4 1_645 .
O14 Na3 H15B 140.9 . .
O4 Na3 H15B 111.5 2_666 .
O5 Na3 H15B 78.2 2_666 .
O7 Na3 H15B 122.2 1_645 .
C12 Na3 H15B 129.9 1_645 .
Na2 Na3 H15B 163.6 . .
Na1 Na3 H15B 113.2 . .
H14B Na3 H15B 129.1 . .
C5 O1 Er1 125.6(7) . .
C5 O2 Na1 174.9(10) . .
C6 O3 Er1 167.4(8) . 2_676
C6 O3 Na2 88.7(6) . 2_666
Er1 O3 Na2 101.5(3) 2_676 2_666
C6 O4 Na3 120.8(7) . 2_666
C6 O4 Na1 143.2(7) . 2_666
Na3 O4 Na1 96.0(3) 2_666 2_666
C6 O4 Na2 100.6(7) . 2_666
Na3 O4 Na2 82.7(3) 2_666 2_666
Na1 O4 Na2 82.1(3) 2_666 2_666
C7 O5 Na3 123.9(7) . 2_666
C7 O6 Na3 118.2(6) . 1_465
C7 O6 Er1 125.5(6) . .
Na3 O6 Er1 116.2(3) 1_465 .
C12 O7 Er1 172.8(7) . .
C12 O7 Na3 79.7(6) . 1_465
Er1 O7 Na3 105.1(3) . 1_465
C12 O8 Na1 148.1(7) . 1_465
C12 O8 Na3 108.0(6) . 1_465
Na1 O8 Na3 99.8(3) 1_465 1_465
C12 O8 Na2 110.8(7) . 1_465
Na1 O8 Na2 86.3(3) 1_465 1_465
Na3 O8 Na2 85.5(3) 1_465 1_465
C13 O9 Na2 141.0(8) . 1_465
C13 O10 Er1 124.9(6) . 2_575
C13 O10 Na2 118.1(7) . 2_565
Er1 O10 Na2 114.4(3) 2_575 2_565
C14 O11 Er1 127.2(6) . 2_575
C14 O12 Na1 135.9(8) . 2_675
Na1 O13 Na2 90.5(3) . .
Na1 O13 H13A 117.5 . .
Na2 O13 H13A 123.1 . .
Na1 O13 H13B 44.8 . .
Na2 O13 H13B 119.9 . .
H13A O13 H13B 114.1 . .
Na2 O14 Na3 91.2(3) . .
Na2 O14 H14A 104.3 . .
Na3 O14 H14A 113.3 . .
Na2 O14 H14B 143.4 . .
Na3 O14 H14B 90.7 . .
H14A O14 H14B 108.5 . .
Na3 O15 H15A 125.7 . .
Na3 O15 H15B 106.4 . .
H15A O15 H15B 112.3 . .
Na1 O16 H16A 97.3 . .
Na1 O16 H16B 108.3 . .
H16A O16 H16B 110.2 . .
H17A O17 H17B 107.5 . .
H18A O18 H18B 103.1 . .
C4 N1 C1 118.4(8) . .
C4 N1 Er1 122.4(6) . .
C1 N1 Er1 118.5(6) . .
C2 N2 C3 117.9(8) . .
C9 N5 C10 119.1(8) . .
C9 N5 Er1 121.6(6) . 2_575
C10 N5 Er1 119.1(6) . 2_575
C11 N6 C8 116.0(9) . .
N1 C1 C2 120.7(9) . .
N1 C1 C5 115.3(9) . .
C2 C1 C5 124.0(9) . .
N2 C2 C1 121.2(9) . .
N2 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
N2 C3 C4 119.6(9) . .
N2 C3 C6 113.9(8) . .
C4 C3 C6 126.5(8) . .
N1 C4 C3 122.1(9) . .
N1 C4 C7 112.9(8) . .
C3 C4 C7 124.8(9) . .
O2 C5 O1 125.6(11) . .
O2 C5 C1 120.1(10) . .
O1 C5 C1 114.2(9) . .
O4 C6 O3 125.1(10) . .
O4 C6 C3 119.5(9) . .
O3 C6 C3 115.4(9) . .
O5 C7 O6 128.4(9) . .
O5 C7 C4 117.6(8) . .
O6 C7 C4 114.0(8) . .
N6 C8 C9 121.4(9) . .
N6 C8 C12 114.9(8) . .
C9 C8 C12 123.7(9) . .
N5 C9 C8 120.9(9) . .
N5 C9 C13 113.0(8) . .
C8 C9 C13 126.0(9) . .
N5 C10 C11 118.8(9) . .
N5 C10 C14 114.6(9) . .
C11 C10 C14 126.6(10) . .
N6 C11 C10 123.8(10) . .
N6 C11 H11 118.1 . .
C10 C11 H11 118.1 . .
O8 C12 O7 123.9(10) . .
O8 C12 C8 121.1(9) . .
O7 C12 C8 115.0(9) . .
O8 C12 Na3 49.8(5) . 1_465
O7 C12 Na3 74.9(6) . 1_465
C8 C12 Na3 167.7(7) . 1_465
O9 C13 O10 126.5(10) . .
O9 C13 C9 118.5(9) . .
O10 C13 C9 115.0(9) . .
O12 C14 O11 127.9(10) . .
O12 C14 C10 118.0(10) . .
O11 C14 C10 114.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O7 2.210(7) .
Er1 O3 2.246(7) 2_676
Er1 O1 2.312(7) .
Er1 O11 2.347(7) 2_575
Er1 O10 2.411(7) 2_575
Er1 O6 2.432(6) .
Er1 N1 2.463(8) .
Er1 N5 2.475(8) 2_575
Er1 Na2 4.063(5) 1_565
Na1 O2 2.288(9) .
Na1 O8 2.367(8) 1_645
Na1 O13 2.371(10) .
Na1 O12 2.381(9) 2_675
Na1 O16 2.464(10) .
Na1 O4 2.476(9) 2_666
Na1 Na2 3.427(7) .
Na1 Na3 3.659(6) .
Na1 H13B 1.8661 .
Na2 O9 2.363(9) 1_645
Na2 O14 2.377(10) .
Na2 O10 2.422(8) 2_565
Na2 O13 2.453(10) .
Na2 O8 2.634(9) 1_645
Na2 O4 2.735(9) 2_666
Na2 O3 2.968(10) 2_666
Na2 Na3 3.433(7) .
Na2 Er1 4.063(5) 1_545
Na3 O15 2.256(10) .
Na3 O8 2.417(9) 1_645
Na3 O6 2.427(8) 1_645
Na3 O14 2.428(10) .
Na3 O4 2.449(9) 2_666
Na3 O5 2.701(10) 2_666
Na3 O7 2.953(10) 1_645
Na3 C12 3.009(11) 1_645
Na3 H14B 2.5816 .
Na3 H15B 2.6249 .
O1 C5 1.300(12) .
O2 C5 1.196(13) .
O3 C6 1.263(12) .
O3 Er1 2.246(7) 2_676
O3 Na2 2.968(10) 2_666
O4 C6 1.231(12) .
O4 Na3 2.449(9) 2_666
O4 Na1 2.476(9) 2_666
O4 Na2 2.735(9) 2_666
O5 C7 1.220(12) .
O5 Na3 2.701(10) 2_666
O6 C7 1.247(11) .
O6 Na3 2.427(8) 1_465
O7 C12 1.310(12) .
O7 Na3 2.954(10) 1_465
O8 C12 1.195(12) .
O8 Na1 2.367(8) 1_465
O8 Na3 2.417(9) 1_465
O8 Na2 2.634(9) 1_465
O9 C13 1.234(12) .
O9 Na2 2.363(9) 1_465
O10 C13 1.257(12) .
O10 Er1 2.411(7) 2_575
O10 Na2 2.422(8) 2_565
O11 C14 1.276(13) .
O11 Er1 2.347(7) 2_575
O12 C14 1.228(13) .
O12 Na1 2.381(9) 2_675
O13 H13A 0.8483 .
O13 H13B 0.8496 .
O14 H14A 0.8495 .
O14 H14B 0.8485 .
O15 H15A 0.8496 .
O15 H15B 0.8479 .
O16 H16A 0.8487 .
O16 H16B 0.8495 .
O17 H17A 0.8478 .
O17 H17B 0.8489 .
O18 H18A 0.8495 .
O18 H18B 0.8479 .
N1 C4 1.320(12) .
N1 C1 1.326(12) .
N2 C2 1.325(13) .
N2 C3 1.362(12) .
N5 C9 1.325(12) .
N5 C10 1.349(13) .
N5 Er1 2.475(8) 2_575
N6 C11 1.333(13) .
N6 C8 1.347(13) .
C1 C2 1.394(13) .
C1 C5 1.486(15) .
C2 H2 0.9300 .
C3 C4 1.381(13) .
C3 C6 1.494(14) .
C4 C7 1.562(13) .
C8 C9 1.388(13) .
C8 C12 1.500(13) .
C9 C13 1.513(14) .
C10 C11 1.378(14) .
C10 C14 1.503(14) .
C11 H11 0.9300 .
C12 Na3 3.009(11) 1_465
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
O13 H13A O18 0.85 1.90 2.743(14) 177.0 2_665
O15 H15A O16 0.85 1.99 2.765(12) 151.2 2_766
O16 H16A O15 0.85 2.60 3.334(14) 146.2 .
O16 H16A O17 0.85 2.34 2.772(13) 111.7 2_766
O16 H16B O11 0.85 2.20 2.930(13) 143.9 2_675
O17 H17A N2 0.85 2.05 2.880(12) 166.8 .
O17 H17B N6 0.85 2.20 3.008(12) 159.4 2_676
O18 H18A O1 0.85 1.94 2.770(13) 167.0 .
O18 H18B O12 0.85 2.24 3.069(14) 165.3 2_675
O13 H13A O18 0.85 1.90 2.743(14) 177.0 2_665
O15 H15A O16 0.85 1.99 2.765(12) 151.2 2_766
O16 H16A O15 0.85 2.60 3.334(14) 146.2 .
O16 H16A O17 0.85 2.34 2.772(13) 111.7 2_766
O16 H16B O11 0.85 2.20 2.930(13) 143.9 2_675
O17 H17A N2 0.85 2.05 2.880(12) 166.8 .
O17 H17B N6 0.85 2.20 3.008(12) 159.4 2_676
O18 H18A O1 0.85 1.94 2.770(13) 167.0 .
O18 H18B O12 0.85 2.24 3.069(14) 165.3 2_675
O13 H13A O18 0.85 1.90 2.743(14) 177.0 2_665
O15 H15A O16 0.85 1.99 2.765(12) 151.2 2_766
O16 H16A O15 0.85 2.60 3.334(14) 146.2 .
O16 H16A O17 0.85 2.34 2.772(13) 111.7 2_766
O16 H16B O11 0.85 2.20 2.930(13) 143.9 2_675
O17 H17A N2 0.85 2.05 2.880(12) 166.8 .
O17 H17B N6 0.85 2.20 3.008(12) 159.4 2_676
O18 H18A O1 0.85 1.94 2.770(13) 167.0 .
O18 H18B O12 0.85 2.24 3.069(14) 165.3 2_675
O13 H13A O18 0.85 1.90 2.743(14) 177.0 2_665
O15 H15A O16 0.85 1.99 2.765(12) 151.2 2_766
O16 H16A O15 0.85 2.60 3.334(14) 146.2 .
O16 H16A O17 0.85 2.34 2.772(13) 111.7 2_766
O16 H16B O11 0.85 2.20 2.930(13) 143.9 2_675
O17 H17A N2 0.85 2.05 2.880(12) 166.8 .
O17 H17B N6 0.85 2.20 3.008(12) 159.4 2_676
O18 H18A O1 0.85 1.94 2.770(13) 167.0 .
O18 H18B O12 0.85 2.24 3.069(14) 165.3 2_675
