#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338833.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_4338833
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 N4 Na3 O18 Yb'
_chemical_formula_weight         768.30
_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                97.941(2)
_cell_angle_beta                 106.866(2)
_cell_angle_gamma                94.495(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8112(12)
_cell_length_b                   9.2356(12)
_cell_length_c                   15.011(2)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.714
_cell_measurement_theta_min      2.877
_cell_volume                     1148.7(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5808
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         2.434
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.228
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0291P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3532
_reflns_number_total             4116
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500592k_si_002.cif
_cod_data_source_block           Yb
_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               4338833
#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   0.816
_shelx_estimated_absorpt_t_max   0.884
_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
Yb1 Yb 0.23119(3) 0.89624(3) 0.23881(2) 0.01858(9) Uani 1 1 d . .
Na1 Na 0.7337(3) 0.3992(2) 0.24236(17) 0.0309(5) Uani 1 1 d . .
Na2 Na 0.6143(3) 0.0308(3) 0.15772(18) 0.0476(7) Uani 1 1 d . .
Na3 Na 0.9296(3) 0.1131(3) 0.36022(17) 0.0461(7) Uani 1 1 d . .
O1 O 0.3779(5) 0.7106(4) 0.2113(3) 0.0328(10) Uani 1 1 d . .
O2 O 0.5691(6) 0.5683(5) 0.2640(3) 0.0537(14) Uani 1 1 d . .
O3 O 0.5435(5) 0.9520(5) 0.6908(3) 0.0370(11) Uani 1 1 d . .
O4 O 0.3299(5) 0.7934(5) 0.6710(3) 0.0339(10) Uani 1 1 d . .
O5 O 0.2185(5) 1.0225(4) 0.5363(3) 0.0359(11) Uani 1 1 d . .
O6 O 0.1629(5) 0.9858(4) 0.3785(3) 0.0281(10) Uani 1 1 d . .
O7 O 0.0623(5) 1.0559(4) 0.1983(3) 0.0326(10) Uani 1 1 d . .
O8 O -0.1156(5) 1.2059(4) 0.2131(3) 0.0301(10) Uani 1 1 d . .
O9 O -0.2780(5) 0.9859(5) 0.0307(3) 0.0373(11) Uani 1 1 d . .
O10 O -0.3263(4) 1.0237(4) -0.1180(3) 0.0266(9) Uani 1 1 d . .
O11 O -0.0216(5) 1.2837(4) -0.2262(3) 0.0287(10) Uani 1 1 d . .
O12 O 0.1804(5) 1.4566(5) -0.1425(3) 0.0431(12) Uani 1 1 d . .
O13 O 0.5282(5) 0.2580(5) 0.1108(3) 0.0491(13) Uani 1 1 d . .
H13A H 0.5207 0.2789 0.0567 0.074 Uiso 1 1 d R U
H13B H 0.5339 0.3323 0.1525 0.074 Uiso 1 1 d R U
O14 O 0.7685(6) -0.1084(5) 0.2634(4) 0.0570(14) Uani 1 1 d . .
H14A H 0.7036 -0.1454 0.2888 0.086 Uiso 1 1 d R U
H14B H 0.8493 -0.1546 0.2735 0.086 Uiso 1 1 d R U
O15 O 1.0581(6) 0.2750(5) 0.4959(3) 0.0617(16) Uani 1 1 d . .
H15A H 1.0175 0.3395 0.5246 0.092 Uiso 1 1 d R U
H15B H 1.1118 0.2232 0.5326 0.092 Uiso 1 1 d R U
O16 O 0.9801(6) 0.5232(6) 0.3623(4) 0.0664(16) Uani 1 1 d . .
H16A H 1.0212 0.4473 0.3781 0.100 Uiso 1 1 d R U
H16B H 1.0351 0.5688 0.3344 0.100 Uiso 1 1 d R U
O17 O 0.7654(6) 0.5827(6) 0.6852(4) 0.0641(16) Uani 1 1 d . .
H17A H 0.6955 0.6243 0.6499 0.096 Uiso 1 1 d R U
H17B H 0.7792 0.6233 0.7417 0.096 Uiso 1 1 d R U
O18 O 0.4997(8) 0.6615(9) 0.0608(4) 0.108(3) Uani 1 1 d . .
H18A H 0.4530 0.6845 0.1019 0.162 Uiso 1 1 d R U
H18B H 0.5823 0.6288 0.0915 0.162 Uiso 1 1 d R U
N1 N 0.3590(5) 0.7945(5) 0.3790(3) 0.0200(10) Uani 1 1 d . .
N2 N 0.5404(6) 0.7000(5) 0.5381(3) 0.0262(11) Uani 1 1 d . .
N5 N -0.0757(5) 1.2153(5) -0.0765(3) 0.0194(10) Uani 1 1 d . .
N6 N 0.1207(6) 1.3198(5) 0.1047(3) 0.0244(11) Uani 1 1 d . .
C1 C 0.4608(6) 0.6971(6) 0.3728(4) 0.0194(12) Uani 1 1 d . .
C2 C 0.5523(7) 0.6507(6) 0.4533(4) 0.0246(13) Uani 1 1 d . .
H2 H 0.6251 0.5820 0.4476 0.029 Uiso 1 1 calc R U
C3 C 0.4369(7) 0.7985(6) 0.5441(4) 0.0204(12) Uani 1 1 d . .
C4 C 0.3457(6) 0.8456(6) 0.4634(3) 0.0174(12) Uani 1 1 d . .
C5 C 0.4717(7) 0.6518(6) 0.2751(4) 0.0281(14) Uani 1 1 d . .
C6 C 0.4338(7) 0.8522(6) 0.6430(4) 0.0215(13) Uani 1 1 d . .
C7 C 0.2319(7) 0.9610(6) 0.4605(4) 0.0230(13) Uani 1 1 d . .
C8 C -0.0034(6) 1.2148(6) 0.0878(4) 0.0182(12) Uani 1 1 d . .
C9 C -0.1046(7) 1.1643(6) -0.0034(4) 0.0202(12) Uani 1 1 d . .
C10 C 0.0499(7) 1.3158(6) -0.0610(4) 0.0217(13) Uani 1 1 d . .
C11 C 0.1459(7) 1.3691(6) 0.0306(4) 0.0273(14) Uani 1 1 d . .
H11 H 0.2327 1.4436 0.0407 0.033 Uiso 1 1 calc R U
C12 C -0.0228(6) 1.1549(6) 0.1728(4) 0.0197(12) Uani 1 1 d . .
C13 C -0.2476(7) 1.0482(6) -0.0307(4) 0.0229(13) Uani 1 1 d . .
C14 C 0.0719(7) 1.3589(6) -0.1501(4) 0.0247(13) 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'
Yb Yb -0.3850 5.5486 '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 Yb1 O3 100.44(16) . 2_676
O7 Yb1 O1 155.04(14) . .
O3 Yb1 O1 89.76(16) 2_676 .
O7 Yb1 O11 90.85(15) . 2_575
O3 Yb1 O11 156.99(14) 2_676 2_575
O1 Yb1 O11 88.16(15) . 2_575
O7 Yb1 O10 81.99(14) . 2_575
O3 Yb1 O10 72.41(14) 2_676 2_575
O1 Yb1 O10 79.48(14) . 2_575
O11 Yb1 O10 129.49(13) 2_575 2_575
O7 Yb1 O6 74.07(14) . .
O3 Yb1 O6 83.89(15) 2_676 .
O1 Yb1 O6 130.08(13) . .
O11 Yb1 O6 80.00(14) 2_575 .
O10 Yb1 O6 142.51(13) 2_575 .
O7 Yb1 N1 138.15(15) . .
O3 Yb1 N1 75.69(15) 2_676 .
O1 Yb1 N1 66.37(14) . .
O11 Yb1 N1 82.51(14) 2_575 .
O10 Yb1 N1 132.75(14) 2_575 .
O6 Yb1 N1 64.08(13) . .
O7 Yb1 N5 77.63(15) . 2_575
O3 Yb1 N5 136.77(15) 2_676 2_575
O1 Yb1 N5 79.37(14) . 2_575
O11 Yb1 N5 65.10(14) 2_575 2_575
O10 Yb1 N5 64.52(13) 2_575 2_575
O6 Yb1 N5 134.20(14) . 2_575
N1 Yb1 N5 133.35(14) . 2_575
O7 Yb1 Na2 104.73(12) . 1_565
O3 Yb1 Na2 45.87(12) 2_676 1_565
O1 Yb1 Na2 66.56(12) . 1_565
O11 Yb1 Na2 149.32(11) 2_575 1_565
O10 Yb1 Na2 32.54(10) 2_575 1_565
O6 Yb1 Na2 129.36(11) . 1_565
N1 Yb1 Na2 101.49(11) . 1_565
N5 Yb1 Na2 92.21(11) 2_575 1_565
O7 Yb1 Na3 44.59(11) . 1_465
O3 Yb1 Na3 99.02(12) 2_676 1_465
O1 Yb1 Na3 156.09(11) . 1_465
O11 Yb1 Na3 75.07(11) 2_575 1_465
O10 Yb1 Na3 124.35(11) 2_575 1_465
O6 Yb1 Na3 31.11(10) . 1_465
N1 Yb1 Na3 94.17(11) . 1_465
N5 Yb1 Na3 107.72(11) 2_575 1_465
Na2 Yb1 Na3 134.01(6) 1_565 1_465
O2 Na1 O8 174.7(2) . 1_645
O2 Na1 O12 88.76(19) . 2_675
O8 Na1 O12 93.68(17) 1_645 2_675
O2 Na1 O13 91.6(2) . .
O8 Na1 O13 83.58(16) 1_645 .
O12 Na1 O13 91.40(18) 2_675 .
O2 Na1 O16 98.2(2) . .
O8 Na1 O16 86.76(18) 1_645 .
O12 Na1 O16 83.80(18) 2_675 .
O13 Na1 O16 168.92(19) . .
O2 Na1 O4 103.22(18) . 2_666
O8 Na1 O4 74.06(15) 1_645 2_666
O12 Na1 O4 167.41(18) 2_675 2_666
O13 Na1 O4 84.49(16) . 2_666
O16 Na1 O4 98.07(19) . 2_666
O2 Na1 Na2 125.08(17) . .
O8 Na1 Na2 49.61(11) 1_645 .
O12 Na1 Na2 117.47(14) 2_675 .
O13 Na1 Na2 44.70(12) . .
O16 Na1 Na2 129.83(17) . .
O4 Na1 Na2 52.21(11) 2_666 .
O2 Na1 Na3 139.07(15) . .
O8 Na1 Na3 40.76(11) 1_645 .
O12 Na1 Na3 128.49(15) 2_675 .
O13 Na1 Na3 102.28(14) . .
O16 Na1 Na3 73.41(15) . .
O4 Na1 Na3 41.84(11) 2_666 .
Na2 Na1 Na3 57.58(7) . .
O2 Na1 H13B 73.4 . .
O8 Na1 H13B 101.7 1_645 .
O12 Na1 H13B 93.4 2_675 .
O13 Na1 H13B 18.4 . .
O16 Na1 H13B 171.3 . .
O4 Na1 H13B 86.5 2_666 .
Na2 Na1 H13B 58.7 . .
Na3 Na1 H13B 114.4 . .
O9 Na2 O14 100.23(19) 1_645 .
O9 Na2 O13 91.43(18) 1_645 .
O14 Na2 O13 153.3(2) . .
O9 Na2 O10 115.97(17) 1_645 2_565
O14 Na2 O10 116.25(18) . 2_565
O13 Na2 O10 78.69(16) . 2_565
O9 Na2 O8 75.79(15) 1_645 1_645
O14 Na2 O8 81.52(16) . 1_645
O13 Na2 O8 78.19(16) . 1_645
O10 Na2 O8 154.27(18) 2_565 1_645
O9 Na2 O4 141.65(17) 1_645 2_666
O14 Na2 O4 77.52(16) . 2_666
O13 Na2 O4 78.48(16) . 2_666
O10 Na2 O4 98.36(15) 2_565 2_666
O8 Na2 O4 65.98(13) 1_645 2_666
O9 Na2 O3 172.60(17) 1_645 2_666
O14 Na2 O3 77.98(16) . 2_666
O13 Na2 O3 93.21(17) . 2_666
O10 Na2 O3 59.50(13) 2_565 2_666
O8 Na2 O3 110.83(15) 1_645 2_666
O4 Na2 O3 45.29(12) 2_666 2_666
O9 Na2 Na3 107.02(14) 1_645 .
O14 Na2 Na3 45.01(13) . .
O13 Na2 Na3 108.65(15) . .
O10 Na2 Na3 136.30(14) 2_565 .
O8 Na2 Na3 44.82(11) 1_645 .
O4 Na2 Na3 45.26(11) 2_666 .
O3 Na2 Na3 76.92(11) 2_666 .
O9 Na2 Na1 103.20(13) 1_645 .
O14 Na2 Na1 109.35(15) . .
O13 Na2 Na1 44.20(12) . .
O10 Na2 Na1 110.67(14) 2_565 .
O8 Na2 Na1 43.71(11) 1_645 .
O4 Na2 Na1 45.42(10) 2_666 .
O3 Na2 Na1 84.14(11) 2_666 .
Na3 Na2 Na1 64.45(8) . .
O9 Na2 Yb1 141.01(13) 1_645 1_545
O14 Na2 Yb1 88.23(13) . 1_545
O13 Na2 Yb1 97.72(14) . 1_545
O10 Na2 Yb1 31.94(9) 2_565 1_545
O8 Na2 Yb1 143.19(13) 1_645 1_545
O4 Na2 Yb1 77.31(10) 2_666 1_545
O3 Na2 Yb1 32.39(8) 2_666 1_545
Na3 Na2 Yb1 105.70(8) . 1_545
Na1 Na2 Yb1 109.73(8) . 1_545
O15 Na3 O6 90.38(18) . 1_645
O15 Na3 O8 117.2(2) . 1_645
O6 Na3 O8 106.44(17) 1_645 1_645
O15 Na3 O14 157.1(2) . .
O6 Na3 O14 88.93(17) 1_645 .
O8 Na3 O14 84.87(17) 1_645 .
O15 Na3 O4 97.21(18) . 2_666
O6 Na3 O4 171.40(19) 1_645 2_666
O8 Na3 O4 73.66(15) 1_645 2_666
O14 Na3 O4 82.50(17) . 2_666
O15 Na3 O5 86.51(19) . 2_666
O6 Na3 O5 100.94(16) 1_645 2_666
O8 Na3 O5 143.04(18) 1_645 2_666
O14 Na3 O5 71.16(17) . 2_666
O4 Na3 O5 75.61(15) 2_666 2_666
O15 Na3 O7 123.3(2) . 1_645
O6 Na3 O7 60.70(13) 1_645 1_645
O8 Na3 O7 46.77(13) 1_645 1_645
O14 Na3 O7 75.74(16) . 1_645
O4 Na3 O7 117.36(15) 2_666 1_645
O5 Na3 O7 142.42(15) 2_666 1_645
O15 Na3 C12 121.4(2) . 1_645
O6 Na3 C12 83.85(16) 1_645 1_645
O8 Na3 C12 22.78(14) 1_645 1_645
O14 Na3 C12 81.27(17) . 1_645
O4 Na3 C12 95.54(16) 2_666 1_645
O5 Na3 C12 151.82(17) 2_666 1_645
O7 Na3 C12 24.10(12) 1_645 1_645
O15 Na3 Na2 147.73(17) . .
O6 Na3 Na2 120.77(14) 1_645 .
O8 Na3 Na2 49.79(11) 1_645 .
O14 Na3 Na2 43.87(13) . .
O4 Na3 Na2 52.50(12) 2_666 .
O5 Na3 Na2 94.76(13) 2_666 .
O7 Na3 Na2 72.40(10) 1_645 .
C12 Na3 Na2 60.06(12) 1_645 .
O15 Na3 Na1 92.88(15) . .
O6 Na3 Na1 141.77(14) 1_645 .
O8 Na3 Na1 39.93(11) 1_645 .
O14 Na3 Na1 101.74(14) . .
O4 Na3 Na1 42.19(11) 2_666 .
O5 Na3 Na1 117.27(13) 2_666 .
O7 Na3 Na1 86.26(10) 1_645 .
C12 Na3 Na1 62.18(12) 1_645 .
Na2 Na3 Na1 57.97(7) . .
O15 Na3 Yb1 114.17(16) . 1_645
O6 Na3 Yb1 30.97(9) 1_645 1_645
O8 Na3 Yb1 77.80(12) 1_645 1_645
O14 Na3 Yb1 74.71(13) . 1_645
O4 Na3 Yb1 144.76(13) 2_666 1_645
O5 Na3 Yb1 119.96(12) 2_666 1_645
O7 Na3 Yb1 31.03(8) 1_645 1_645
C12 Na3 Yb1 55.09(11) 1_645 1_645
Na2 Na3 Yb1 93.08(7) . 1_645
Na1 Na3 Yb1 117.04(8) . 1_645
O15 Na3 H14B 149.0 . .
O6 Na3 H14B 69.8 1_645 .
O8 Na3 H14B 91.8 1_645 .
O14 Na3 H14B 19.2 . .
O4 Na3 H14B 101.6 2_666 .
O5 Na3 H14B 74.8 2_666 .
O7 Na3 H14B 68.2 1_645 .
C12 Na3 H14B 81.1 1_645 .
Na2 Na3 H14B 60.1 . .
Na1 Na3 H14B 117.5 . .
Yb1 Na3 H14B 58.8 1_645 .
O15 Na3 H15B 18.1 . .
O6 Na3 H15B 76.2 1_645 .
O8 Na3 H15B 131.7 1_645 .
O14 Na3 H15B 142.9 . .
O4 Na3 H15B 110.3 2_666 .
O5 Na3 H15B 78.5 2_666 .
O7 Na3 H15B 122.2 1_645 .
C12 Na3 H15B 129.2 1_645 .
Na2 Na3 H15B 162.8 . .
Na1 Na3 H15B 111.0 . .
Yb1 Na3 H15B 104.0 1_645 .
H14B Na3 H15B 131.1 . .
C5 O1 Yb1 125.4(3) . .
C5 O2 Na1 175.4(5) . .
C6 O3 Yb1 168.4(4) . 2_676
C6 O3 Na2 88.0(3) . 2_666
Yb1 O3 Na2 101.74(15) 2_676 2_666
C6 O4 Na3 119.0(4) . 2_666
C6 O4 Na1 145.0(4) . 2_666
Na3 O4 Na1 95.96(16) 2_666 2_666
C6 O4 Na2 100.4(4) . 2_666
Na3 O4 Na2 82.24(15) 2_666 2_666
Na1 O4 Na2 82.37(14) 2_666 2_666
C7 O5 Na3 123.2(4) . 2_666
C7 O6 Yb1 125.0(4) . .
C7 O6 Na3 116.8(4) . 1_465
Yb1 O6 Na3 117.92(16) . 1_465
C12 O7 Yb1 173.9(4) . .
C12 O7 Na3 79.8(3) . 1_465
Yb1 O7 Na3 104.38(15) . 1_465
C12 O8 Na1 149.1(4) . 1_465
C12 O8 Na3 108.0(4) . 1_465
Na1 O8 Na3 99.31(16) 1_465 1_465
C12 O8 Na2 109.4(3) . 1_465
Na1 O8 Na2 86.68(16) 1_465 1_465
Na3 O8 Na2 85.39(15) 1_465 1_465
C13 O9 Na2 140.1(4) . 1_465
C13 O10 Yb1 124.4(3) . 2_575
C13 O10 Na2 116.8(3) . 2_565
Yb1 O10 Na2 115.52(16) 2_575 2_565
C14 O11 Yb1 126.2(3) . 2_575
C14 O12 Na1 137.5(4) . 2_675
Na1 O13 Na2 91.09(17) . .
Na1 O13 H13A 117.5 . .
Na2 O13 H13A 123.0 . .
Na1 O13 H13B 44.0 . .
Na2 O13 H13B 120.0 . .
H13A O13 H13B 114.1 . .
Na2 O14 Na3 91.13(17) . .
Na2 O14 H14A 104.4 . .
Na3 O14 H14A 112.5 . .
Na2 O14 H14B 143.3 . .
Na3 O14 H14B 90.9 . .
H14A O14 H14B 108.5 . .
Na3 O15 H15A 126.9 . .
Na3 O15 H15B 104.7 . .
H15A O15 H15B 112.2 . .
Na1 O16 H16A 98.2 . .
Na1 O16 H16B 107.8 . .
H16A O16 H16B 110.2 . .
H17A O17 H17B 107.3 . .
H18A O18 H18B 103.2 . .
C4 N1 C1 119.0(5) . .
C4 N1 Yb1 122.2(3) . .
C1 N1 Yb1 118.3(3) . .
C2 N2 C3 117.9(5) . .
C10 N5 C9 119.2(5) . .
C10 N5 Yb1 119.9(3) . 2_575
C9 N5 Yb1 120.4(3) . 2_575
C11 N6 C8 117.2(5) . .
N1 C1 C2 120.3(5) . .
N1 C1 C5 114.6(5) . .
C2 C1 C5 124.9(5) . .
N2 C2 C1 121.6(5) . .
N2 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
N2 C3 C4 120.5(5) . .
N2 C3 C6 114.6(5) . .
C4 C3 C6 124.8(5) . .
N1 C4 C3 120.7(5) . .
N1 C4 C7 113.2(4) . .
C3 C4 C7 126.0(5) . .
O2 C5 O1 126.8(5) . .
O2 C5 C1 118.8(5) . .
O1 C5 C1 114.4(5) . .
O4 C6 O3 125.8(5) . .
O4 C6 C3 118.8(5) . .
O3 C6 C3 115.4(5) . .
O5 C7 O6 127.2(5) . .
O5 C7 C4 118.4(5) . .
O6 C7 C4 114.4(5) . .
N6 C8 C9 121.2(5) . .
N6 C8 C12 115.8(4) . .
C9 C8 C12 123.0(5) . .
N5 C9 C8 120.2(5) . .
N5 C9 C13 113.9(5) . .
C8 C9 C13 125.9(5) . .
N5 C10 C11 119.8(5) . .
N5 C10 C14 113.5(5) . .
C11 C10 C14 126.7(5) . .
N6 C11 C10 122.3(5) . .
N6 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
O8 C12 O7 124.9(5) . .
O8 C12 C8 119.6(5) . .
O7 C12 C8 115.6(5) . .
O8 C12 Na3 49.3(3) . 1_465
O7 C12 Na3 76.1(3) . 1_465
C8 C12 Na3 165.8(4) . 1_465
O9 C13 O10 126.0(5) . .
O9 C13 C9 119.2(5) . .
O10 C13 C9 114.9(5) . .
O12 C14 O11 127.0(5) . .
O12 C14 C10 118.0(5) . .
O11 C14 C10 114.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O7 2.197(4) .
Yb1 O3 2.227(4) 2_676
Yb1 O1 2.290(4) .
Yb1 O11 2.331(4) 2_575
Yb1 O10 2.386(4) 2_575
Yb1 O6 2.403(4) .
Yb1 N1 2.433(4) .
Yb1 N5 2.454(4) 2_575
Yb1 Na2 4.070(3) 1_565
Yb1 Na3 4.127(3) 1_465
Na1 O2 2.267(5) .
Na1 O8 2.374(5) 1_645
Na1 O12 2.377(5) 2_675
Na1 O13 2.392(5) .
Na1 O16 2.458(6) .
Na1 O4 2.465(4) 2_666
Na1 Na2 3.430(4) .
Na1 Na3 3.650(3) .
Na1 H13B 1.8762 .
Na2 O9 2.367(5) 1_645
Na2 O14 2.367(6) .
Na2 O13 2.413(5) .
Na2 O10 2.426(5) 2_565
Na2 O8 2.617(5) 1_645
Na2 O4 2.735(5) 2_666
Na2 O3 2.984(5) 2_666
Na2 Na3 3.416(4) .
Na2 Yb1 4.070(3) 1_545
Na3 O15 2.285(5) .
Na3 O6 2.413(5) 1_645
Na3 O8 2.415(5) 1_645
Na3 O14 2.416(5) .
Na3 O4 2.448(5) 2_666
Na3 O5 2.673(5) 2_666
Na3 O7 2.991(5) 1_645
Na3 C12 3.033(6) 1_645
Na3 Yb1 4.127(3) 1_645
Na3 H14B 2.5715 .
Na3 H15B 2.6297 .
O1 C5 1.285(7) .
O2 C5 1.228(7) .
O3 C6 1.255(6) .
O3 Yb1 2.227(4) 2_676
O3 Na2 2.984(5) 2_666
O4 C6 1.231(7) .
O4 Na3 2.448(5) 2_666
O4 Na1 2.465(4) 2_666
O4 Na2 2.735(5) 2_666
O5 C7 1.241(7) .
O5 Na3 2.673(5) 2_666
O6 C7 1.266(6) .
O6 Na3 2.413(5) 1_465
O7 C12 1.258(6) .
O7 Na3 2.991(5) 1_465
O8 C12 1.235(6) .
O8 Na1 2.374(5) 1_465
O8 Na3 2.415(5) 1_465
O8 Na2 2.617(5) 1_465
O9 C13 1.232(6) .
O9 Na2 2.367(5) 1_465
O10 C13 1.271(6) .
O10 Yb1 2.386(4) 2_575
O10 Na2 2.426(5) 2_565
O11 C14 1.269(7) .
O11 Yb1 2.331(4) 2_575
O12 C14 1.231(7) .
O12 Na1 2.377(5) 2_675
O13 H13A 0.8459 .
O13 H13B 0.8502 .
O14 H14A 0.8490 .
O14 H14B 0.8455 .
O15 H15A 0.8493 .
O15 H15B 0.8440 .
O16 H16A 0.8461 .
O16 H16B 0.8490 .
O17 H17A 0.8435 .
O17 H17B 0.8483 .
O18 H18A 0.8490 .
O18 H18B 0.8438 .
N1 C4 1.330(6) .
N1 C1 1.332(7) .
N2 C2 1.328(7) .
N2 C3 1.350(7) .
N5 C10 1.331(7) .
N5 C9 1.333(6) .
N5 Yb1 2.454(4) 2_575
N6 C11 1.327(7) .
N6 C8 1.344(7) .
C1 C2 1.388(7) .
C1 C5 1.501(8) .
C2 H2 0.9500 .
C3 C4 1.392(7) .
C3 C6 1.508(7) .
C4 C7 1.516(7) .
C8 C9 1.391(7) .
C8 C12 1.507(7) .
C9 C13 1.507(7) .
C10 C11 1.387(8) .
C10 C14 1.506(7) .
C11 H11 0.9500 .
C12 Na3 3.033(6) 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 1.88 2.727(7) 175.9 2_665
O15 H15A O16 0.85 1.97 2.745(7) 151.8 2_766
O16 H16A O15 0.85 2.51 3.237(8) 144.8 .
O16 H16A O17 0.85 2.36 2.752(8) 108.9 2_766
O16 H16B O11 0.85 2.24 2.971(7) 143.7 2_675
O17 H17A N2 0.84 2.08 2.905(7) 166.6 .
O17 H17B N6 0.85 2.19 2.999(7) 160.5 2_676
O18 H18A O1 0.85 1.93 2.768(7) 167.4 .
O18 H18B O12 0.84 2.25 3.080(8) 166.5 2_675
O13 H13A O18 0.85 1.88 2.727(7) 175.9 2_665
O15 H15A O16 0.85 1.97 2.745(7) 151.8 2_766
O16 H16A O15 0.85 2.51 3.237(8) 144.8 .
O16 H16A O17 0.85 2.36 2.752(8) 108.9 2_766
O16 H16B O11 0.85 2.24 2.971(7) 143.7 2_675
O17 H17A N2 0.84 2.08 2.905(7) 166.6 .
O17 H17B N6 0.85 2.19 2.999(7) 160.5 2_676
O18 H18A O1 0.85 1.93 2.768(7) 167.4 .
O18 H18B O12 0.84 2.25 3.080(8) 166.5 2_675
O13 H13A O18 0.85 1.88 2.727(7) 175.9 2_665
O15 H15A O16 0.85 1.97 2.745(7) 151.8 2_766
O16 H16A O15 0.85 2.51 3.237(8) 144.8 .
O16 H16A O17 0.85 2.36 2.752(8) 108.9 2_766
O16 H16B O11 0.85 2.24 2.971(7) 143.7 2_675
O17 H17A N2 0.84 2.08 2.905(7) 166.6 .
O17 H17B N6 0.85 2.19 2.999(7) 160.5 2_676
O18 H18A O1 0.85 1.93 2.768(7) 167.4 .
O18 H18B O12 0.84 2.25 3.080(8) 166.5 2_675
