#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338836.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_4338836
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 Y'
_chemical_formula_weight         684.17
_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                98.184(2)
_cell_angle_beta                 106.541(2)
_cell_angle_gamma                94.703(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8392(10)
_cell_length_b                   9.2461(10)
_cell_length_c                   15.0662(16)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.86
_cell_volume                     1158.6(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0400
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6063
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.432
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0530
_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)+(0.0475P)²+1.1257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2943
_reflns_number_total             4162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500592k_si_002.cif
_cod_data_source_block           Y
_cod_depositor_comments
'Adding full bibliography for 4338833--4338836.cif.'
_cod_database_code               4338836
#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   0.795
_shelx_estimated_absorpt_t_max   0.924
_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
Y1 Y 0.23021(7) 0.89668(6) 0.23899(4) 0.01915(18) Uani 1 1 d . .
Na1 Na 0.7309(3) 0.3988(3) 0.24064(17) 0.0318(6) Uani 1 1 d . .
Na2 Na 0.6139(3) 0.0296(3) 0.15785(19) 0.0505(8) Uani 1 1 d . .
Na3 Na 0.9328(3) 0.1170(3) 0.36009(18) 0.0472(7) Uani 1 1 d . .
O1 O 0.3789(5) 0.7080(5) 0.2126(3) 0.0333(11) Uani 1 1 d . .
O2 O 0.5680(6) 0.5676(6) 0.2662(3) 0.0569(15) Uani 1 1 d . .
O3 O 0.5415(5) 0.9512(5) 0.6916(3) 0.0361(11) Uani 1 1 d . .
O4 O 0.3278(5) 0.7910(5) 0.6690(3) 0.0330(11) Uani 1 1 d . .
O5 O 0.2216(5) 1.0232(5) 0.5386(3) 0.0374(11) Uani 1 1 d . .
O6 O 0.1642(5) 0.9852(4) 0.3821(3) 0.0273(10) Uani 1 1 d . .
O7 O 0.0621(5) 1.0607(5) 0.2007(3) 0.0340(11) Uani 1 1 d . .
O8 O -0.1186(5) 1.2075(5) 0.2124(3) 0.0299(10) Uani 1 1 d . .
O9 O -0.2744(5) 0.9863(5) 0.0324(3) 0.0394(12) Uani 1 1 d . .
O10 O -0.3240(4) 1.0257(4) -0.1151(2) 0.0250(9) Uani 1 1 d . .
O11 O -0.0154(5) 1.2838(4) -0.2236(3) 0.0302(10) Uani 1 1 d . .
O12 O 0.1852(5) 1.4582(5) -0.1395(3) 0.0393(12) Uani 1 1 d . .
O13 O 0.5277(5) 0.2557(5) 0.1093(3) 0.0523(13) Uani 1 1 d . .
H13A H 0.5203 0.2766 0.0552 0.078 Uiso 1 1 d R U
H13B H 0.5334 0.3300 0.1510 0.078 Uiso 1 1 d R U
O14 O 0.7676(5) -0.1060(5) 0.2651(3) 0.0498(13) Uani 1 1 d . .
H14A H 0.7027 -0.1430 0.2904 0.075 Uiso 1 1 d R U
H14B H 0.8484 -0.1522 0.2751 0.075 Uiso 1 1 d R U
O15 O 1.0601(6) 0.2743(6) 0.4969(3) 0.0630(16) Uani 1 1 d . .
H15A H 1.0194 0.3388 0.5256 0.094 Uiso 1 1 d R U
H15B H 1.1137 0.2225 0.5336 0.094 Uiso 1 1 d R U
O16 O 0.9749(6) 0.5266(6) 0.3573(3) 0.0616(15) Uani 1 1 d . .
H16A H 1.0160 0.4506 0.3732 0.092 Uiso 1 1 d R U
H16B H 1.0299 0.5721 0.3295 0.092 Uiso 1 1 d R U
O17 O 0.7660(6) 0.5861(6) 0.6819(3) 0.0586(15) Uani 1 1 d . .
H17A H 0.6961 0.6277 0.6466 0.088 Uiso 1 1 d R U
H17B H 0.7798 0.6267 0.7384 0.088 Uiso 1 1 d R U
O18 O 0.5022(7) 0.6644(10) 0.0625(4) 0.115(3) Uani 1 1 d . .
H18A H 0.4555 0.6874 0.1037 0.173 Uiso 1 1 d R U
H18B H 0.5848 0.6317 0.0933 0.173 Uiso 1 1 d R U
N1 N 0.3597(5) 0.7927(5) 0.3811(3) 0.0222(11) Uani 1 1 d . .
N2 N 0.5379(6) 0.7010(5) 0.5373(3) 0.0274(12) Uani 1 1 d . .
N5 N -0.0734(5) 1.2154(5) -0.0759(3) 0.0185(10) Uani 1 1 d . .
N6 N 0.1220(6) 1.3191(5) 0.1053(3) 0.0272(12) Uani 1 1 d . .
C1 C 0.4598(7) 0.6962(6) 0.3731(4) 0.0263(14) Uani 1 1 d . .
C2 C 0.5511(7) 0.6506(6) 0.4540(4) 0.0264(14) Uani 1 1 d . .
H2 H 0.6239 0.5822 0.4487 0.032 Uiso 1 1 calc R U
C3 C 0.4362(6) 0.7983(6) 0.5448(4) 0.0208(13) Uani 1 1 d . .
C4 C 0.3447(6) 0.8441(6) 0.4642(4) 0.0181(12) Uani 1 1 d . .
C5 C 0.4720(7) 0.6509(7) 0.2774(4) 0.0294(15) Uani 1 1 d . .
C6 C 0.4303(7) 0.8502(6) 0.6419(4) 0.0216(13) Uani 1 1 d . .
C7 C 0.2325(7) 0.9587(6) 0.4612(4) 0.0212(13) Uani 1 1 d . .
C8 C -0.0035(6) 1.2147(6) 0.0873(4) 0.0182(12) Uani 1 1 d . .
C9 C -0.1020(7) 1.1658(6) -0.0012(4) 0.0208(13) Uani 1 1 d . .
C10 C 0.0519(7) 1.3170(6) -0.0598(4) 0.0226(13) Uani 1 1 d . .
C11 C 0.1472(7) 1.3705(7) 0.0317(4) 0.0263(14) Uani 1 1 d . .
H11 H 0.2330 1.4461 0.0421 0.032 Uiso 1 1 calc R U
C12 C -0.0234(7) 1.1592(6) 0.1747(4) 0.0212(13) Uani 1 1 d . .
C13 C -0.2483(7) 1.0484(6) -0.0304(4) 0.0249(14) Uani 1 1 d . .
C14 C 0.0780(7) 1.3606(7) -0.1465(4) 0.0241(14) 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'
Y Y -2.7962 3.5667 '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 Y1 O3 100.18(16) . 2_676
O7 Y1 O1 156.52(15) . .
O3 Y1 O1 88.94(16) 2_676 .
O7 Y1 O11 90.42(15) . 2_575
O3 Y1 O11 158.42(15) 2_676 2_575
O1 Y1 O11 88.59(15) . 2_575
O7 Y1 O10 82.26(14) . 2_575
O3 Y1 O10 72.82(14) 2_676 2_575
O1 Y1 O10 79.84(14) . 2_575
O11 Y1 O10 127.66(13) 2_575 2_575
O7 Y1 O6 74.50(13) . .
O3 Y1 O6 84.33(15) 2_676 .
O1 Y1 O6 128.30(13) . .
O11 Y1 O6 80.44(14) 2_575 .
O10 Y1 O6 143.84(13) 2_575 .
O7 Y1 N5 78.17(15) . 2_575
O3 Y1 N5 136.23(15) 2_676 2_575
O1 Y1 N5 80.30(15) . 2_575
O11 Y1 N5 64.20(14) 2_575 2_575
O10 Y1 N5 63.57(13) 2_575 2_575
O6 Y1 N5 134.67(14) . 2_575
O7 Y1 N1 137.69(15) . .
O3 Y1 N1 75.86(15) 2_676 .
O1 Y1 N1 65.45(14) . .
O11 Y1 N1 83.63(14) 2_575 .
O10 Y1 N1 133.08(14) 2_575 .
O6 Y1 N1 63.20(13) . .
N5 Y1 N1 133.46(15) 2_575 .
O7 Y1 Na2 104.90(12) . 1_565
O3 Y1 Na2 45.24(11) 2_676 1_565
O1 Y1 Na2 66.62(12) . 1_565
O11 Y1 Na2 148.98(11) 2_575 1_565
O10 Y1 Na2 33.37(10) 2_575 1_565
O6 Y1 Na2 129.29(11) . 1_565
N5 Y1 Na2 92.28(11) 2_575 1_565
N1 Y1 Na2 101.24(11) . 1_565
O7 Y1 Na3 43.73(11) . 1_465
O3 Y1 Na3 99.33(12) 2_676 1_465
O1 Y1 Na3 156.01(11) . 1_465
O11 Y1 Na3 75.44(11) 2_575 1_465
O10 Y1 Na3 124.09(10) 2_575 1_465
O6 Y1 Na3 32.30(9) . 1_465
N5 Y1 Na3 107.58(11) 2_575 1_465
N1 Y1 Na3 94.62(11) . 1_465
Na2 Y1 Na3 133.68(6) 1_565 1_465
O2 Na1 O8 175.0(2) . 1_645
O2 Na1 O12 89.70(19) . 2_675
O8 Na1 O12 93.81(17) 1_645 2_675
O2 Na1 O13 92.8(2) . .
O8 Na1 O13 83.59(17) 1_645 .
O12 Na1 O13 90.66(17) 2_675 .
O2 Na1 O16 97.2(2) . .
O8 Na1 O16 86.75(17) 1_645 .
O12 Na1 O16 83.41(19) 2_675 .
O13 Na1 O16 168.32(19) . .
O2 Na1 O4 102.30(18) . 2_666
O8 Na1 O4 74.04(15) 1_645 2_666
O12 Na1 O4 167.69(18) 2_675 2_666
O13 Na1 O4 86.05(17) . 2_666
O16 Na1 O4 97.63(19) . 2_666
O2 Na1 Na2 125.47(18) . .
O8 Na1 Na2 49.64(12) 1_645 .
O12 Na1 Na2 117.32(14) 2_675 .
O13 Na1 Na2 44.94(13) . .
O16 Na1 Na2 130.17(16) . .
O4 Na1 Na2 53.09(12) 2_666 .
O2 Na1 Na3 137.90(15) . .
O8 Na1 Na3 40.52(11) 1_645 .
O12 Na1 Na3 128.17(15) 2_675 .
O13 Na1 Na3 103.01(14) . .
O16 Na1 Na3 73.32(15) . .
O4 Na1 Na3 41.88(11) 2_666 .
Na2 Na1 Na3 58.06(7) . .
O2 Na1 H13B 74.7 . .
O8 Na1 H13B 101.5 1_645 .
O12 Na1 H13B 92.7 2_675 .
O13 Na1 H13B 18.2 . .
O16 Na1 H13B 171.1 . .
O4 Na1 H13B 87.9 2_666 .
Na2 Na1 H13B 58.7 . .
Na3 Na1 H13B 115.2 . .
O9 Na2 O14 100.56(19) 1_645 .
O9 Na2 O13 90.83(19) 1_645 .
O14 Na2 O13 153.1(2) . .
O9 Na2 O10 115.75(18) 1_645 2_565
O14 Na2 O10 117.22(18) . 2_565
O13 Na2 O10 78.06(17) . 2_565
O9 Na2 O8 75.05(15) 1_645 1_645
O14 Na2 O8 81.65(17) . 1_645
O13 Na2 O8 77.88(17) . 1_645
O10 Na2 O8 153.71(19) 2_565 1_645
O9 Na2 O4 140.41(17) 1_645 2_666
O14 Na2 O4 76.46(16) . 2_666
O13 Na2 O4 79.26(17) . 2_666
O10 Na2 O4 99.68(15) 2_565 2_666
O8 Na2 O4 65.41(13) 1_645 2_666
O9 Na2 O3 173.61(18) 1_645 2_666
O14 Na2 O3 77.40(16) . 2_666
O13 Na2 O3 93.58(17) . 2_666
O10 Na2 O3 60.85(13) 2_565 2_666
O8 Na2 O3 110.40(15) 1_645 2_666
O4 Na2 O3 45.33(12) 2_666 2_666
O9 Na2 Na1 102.43(14) 1_645 .
O14 Na2 Na1 109.04(15) . .
O13 Na2 Na1 44.30(13) . .
O10 Na2 Na1 110.48(14) 2_565 .
O8 Na2 Na1 43.46(11) 1_645 .
O4 Na2 Na1 45.58(10) 2_666 .
O3 Na2 Na1 83.95(12) 2_666 .
O9 Na2 Na3 105.75(14) 1_645 .
O14 Na2 Na3 44.73(13) . .
O13 Na2 Na3 108.80(16) . .
O10 Na2 Na3 137.95(14) 2_565 .
O8 Na2 Na3 44.49(11) 1_645 .
O4 Na2 Na3 45.02(10) 2_666 .
O3 Na2 Na3 77.18(11) 2_666 .
Na1 Na2 Na3 64.50(8) . .
O9 Na2 Y1 141.96(14) 1_645 1_545
O14 Na2 Y1 88.32(13) . 1_545
O13 Na2 Y1 97.62(14) . 1_545
O10 Na2 Y1 32.92(9) 2_565 1_545
O8 Na2 Y1 142.99(13) 1_645 1_545
O4 Na2 Y1 77.62(10) 2_666 1_545
O3 Na2 Y1 32.65(8) 2_666 1_545
Na1 Na2 Y1 109.46(8) . 1_545
Na3 Na2 Y1 106.37(8) . 1_545
O15 Na3 O8 119.4(2) . 1_645
O15 Na3 O14 154.8(2) . .
O8 Na3 O14 84.60(17) 1_645 .
O15 Na3 O6 89.33(18) . 1_645
O8 Na3 O6 109.39(16) 1_645 1_645
O14 Na3 O6 89.29(17) . 1_645
O15 Na3 O4 97.46(18) . 2_666
O8 Na3 O4 73.20(15) 1_645 2_666
O14 Na3 O4 81.64(17) . 2_666
O6 Na3 O4 170.3(2) 1_645 2_666
O15 Na3 O5 86.43(19) . 2_666
O8 Na3 O5 140.67(18) 1_645 2_666
O14 Na3 O5 69.02(16) . 2_666
O6 Na3 O5 99.23(16) 1_645 2_666
O4 Na3 O5 74.48(15) 2_666 2_666
O15 Na3 O7 124.2(2) . 1_645
O8 Na3 O7 47.38(13) 1_645 1_645
O14 Na3 O7 76.81(15) . 1_645
O6 Na3 O7 62.74(13) 1_645 1_645
O4 Na3 O7 117.77(16) 2_666 1_645
O5 Na3 O7 141.66(16) 2_666 1_645
O15 Na3 C12 122.8(2) . 1_645
O8 Na3 C12 23.02(14) 1_645 1_645
O14 Na3 C12 82.13(17) . 1_645
O6 Na3 C12 86.45(16) 1_645 1_645
O4 Na3 C12 95.53(17) 2_666 1_645
O5 Na3 C12 150.42(18) 2_666 1_645
O7 Na3 C12 24.54(13) 1_645 1_645
O15 Na3 Na2 148.72(17) . .
O8 Na3 Na2 49.14(12) 1_645 .
O14 Na3 Na2 43.41(13) . .
O6 Na3 Na2 121.49(14) 1_645 .
O4 Na3 Na2 52.74(12) 2_666 .
O5 Na3 Na2 93.03(13) 2_666 .
O7 Na3 Na2 72.61(11) 1_645 .
C12 Na3 Na2 60.12(12) 1_645 .
O15 Na3 Na1 94.98(16) . .
O8 Na3 Na1 39.27(11) 1_645 .
O14 Na3 Na1 100.68(14) . .
O6 Na3 Na1 144.34(15) 1_645 .
O4 Na3 Na1 42.14(11) 2_666 .
O5 Na3 Na1 116.34(12) 2_666 .
O7 Na3 Na1 86.14(11) 1_645 .
C12 Na3 Na1 61.61(12) 1_645 .
Na2 Na3 Na1 57.44(8) . .
O15 Na3 Y1 114.39(16) . 1_645
O8 Na3 Y1 78.97(11) 1_645 1_645
O14 Na3 Y1 75.30(12) . 1_645
O6 Na3 Y1 32.40(9) 1_645 1_645
O4 Na3 Y1 145.23(13) 2_666 1_645
O5 Na3 Y1 119.11(12) 2_666 1_645
O7 Na3 Y1 31.60(8) 1_645 1_645
C12 Na3 Y1 56.12(12) 1_645 1_645
Na2 Na3 Y1 93.14(8) . 1_645
Na1 Na3 Y1 117.60(8) . 1_645
O15 Na3 H14B 147.3 . .
O8 Na3 H14B 91.9 1_645 .
O14 Na3 H14B 19.3 . .
O6 Na3 H14B 70.0 1_645 .
O4 Na3 H14B 100.8 2_666 .
O5 Na3 H14B 72.8 2_666 .
O7 Na3 H14B 69.3 1_645 .
C12 Na3 H14B 82.2 1_645 .
Na2 Na3 H14B 59.7 . .
Na1 Na3 H14B 116.7 . .
Y1 Na3 H14B 59.3 1_645 .
O15 Na3 H15B 18.0 . .
O8 Na3 H15B 134.0 1_645 .
O14 Na3 H15B 141.1 . .
O6 Na3 H15B 74.8 1_645 .
O4 Na3 H15B 110.4 2_666 .
O5 Na3 H15B 78.6 2_666 .
O7 Na3 H15B 122.8 1_645 .
C12 Na3 H15B 130.6 1_645 .
Na2 Na3 H15B 163.0 . .
Na1 Na3 H15B 113.0 . .
Y1 Na3 H15B 103.9 1_645 .
H14B Na3 H15B 129.6 . .
C5 O1 Y1 125.2(4) . .
C5 O2 Na1 175.7(5) . .
C6 O3 Y1 167.2(4) . 2_676
C6 O3 Na2 89.1(3) . 2_666
Y1 O3 Na2 102.10(15) 2_676 2_666
C6 O4 Na3 119.4(4) . 2_666
C6 O4 Na1 144.5(4) . 2_666
Na3 O4 Na1 95.98(16) 2_666 2_666
C6 O4 Na2 99.5(4) . 2_666
Na3 O4 Na2 82.24(14) 2_666 2_666
Na1 O4 Na2 81.33(14) 2_666 2_666
C7 O5 Na3 121.2(4) . 2_666
C7 O6 Na3 119.7(4) . 1_465
C7 O6 Y1 124.8(4) . .
Na3 O6 Y1 115.31(16) 1_465 .
C12 O7 Y1 174.0(4) . .
C12 O7 Na3 80.3(3) . 1_465
Y1 O7 Na3 104.66(15) . 1_465
C12 O8 Na1 148.9(4) . 1_465
C12 O8 Na3 106.1(4) . 1_465
Na1 O8 Na3 100.21(16) 1_465 1_465
C12 O8 Na2 110.8(4) . 1_465
Na1 O8 Na2 86.91(16) 1_465 1_465
Na3 O8 Na2 86.37(16) 1_465 1_465
C13 O9 Na2 139.7(4) . 1_465
C13 O10 Y1 125.8(4) . 2_575
C13 O10 Na2 117.6(4) . 2_565
Y1 O10 Na2 113.71(16) 2_575 2_565
C14 O11 Y1 126.7(4) . 2_575
C14 O12 Na1 137.3(4) . 2_675
Na1 O13 Na2 90.76(18) . .
Na1 O13 H13A 117.7 . .
Na2 O13 H13A 123.8 . .
Na1 O13 H13B 43.5 . .
Na2 O13 H13B 119.1 . .
H13A O13 H13B 114.1 . .
Na2 O14 Na3 91.86(19) . .
Na2 O14 H14A 104.6 . .
Na3 O14 H14A 113.6 . .
Na2 O14 H14B 142.9 . .
Na3 O14 H14B 90.1 . .
H14A O14 H14B 108.4 . .
Na3 O15 H15A 126.4 . .
Na3 O15 H15B 106.1 . .
H15A O15 H15B 112.2 . .
Na1 O16 H16A 97.5 . .
Na1 O16 H16B 108.7 . .
H16A O16 H16B 110.2 . .
H17A O17 H17B 107.6 . .
H18A O18 H18B 103.1 . .
C4 N1 C1 120.5(5) . .
C4 N1 Y1 121.5(4) . .
C1 N1 Y1 117.5(4) . .
C2 N2 C3 119.4(5) . .
C10 N5 C9 118.0(5) . .
C10 N5 Y1 120.3(4) . 2_575
C9 N5 Y1 121.3(3) . 2_575
C11 N6 C8 116.8(5) . .
N1 C1 C2 119.1(5) . .
N1 C1 C5 115.9(5) . .
C2 C1 C5 124.8(5) . .
N2 C2 C1 121.1(5) . .
N2 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
N2 C3 C4 119.7(5) . .
N2 C3 C6 115.7(5) . .
C4 C3 C6 124.6(5) . .
N1 C4 C3 120.1(5) . .
N1 C4 C7 113.5(5) . .
C3 C4 C7 126.2(5) . .
O2 C5 O1 126.0(6) . .
O2 C5 C1 119.1(6) . .
O1 C5 C1 114.9(5) . .
O4 C6 O3 125.4(5) . .
O4 C6 C3 119.2(5) . .
O3 C6 C3 115.3(5) . .
O6 C7 O5 126.1(5) . .
O6 C7 C4 116.0(5) . .
O5 C7 C4 117.8(5) . .
N6 C8 C9 121.9(5) . .
N6 C8 C12 114.0(5) . .
C9 C8 C12 124.2(5) . .
N5 C9 C8 121.0(5) . .
N5 C9 C13 112.2(5) . .
C8 C9 C13 126.7(5) . .
N5 C10 C11 120.1(5) . .
N5 C10 C14 114.3(5) . .
C11 C10 C14 125.6(5) . .
N6 C11 C10 122.1(5) . .
N6 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
O8 C12 O7 125.2(6) . .
O8 C12 C8 120.2(5) . .
O7 C12 C8 114.6(5) . .
O8 C12 Na3 50.9(3) . 1_465
O7 C12 Na3 75.1(3) . 1_465
C8 C12 Na3 167.9(4) . 1_465
O10 C13 O9 128.2(6) . .
O10 C13 C9 115.2(5) . .
O9 C13 C9 116.6(5) . .
O12 C14 O11 126.2(5) . .
O12 C14 C10 119.7(5) . .
O11 C14 C10 114.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O7 2.230(4) .
Y1 O3 2.249(4) 2_676
Y1 O1 2.325(4) .
Y1 O11 2.359(4) 2_575
Y1 O10 2.419(4) 2_575
Y1 O6 2.439(4) .
Y1 N5 2.476(4) 2_575
Y1 N1 2.487(5) .
Y1 Na2 4.076(3) 1_565
Y1 Na3 4.116(3) 1_465
Na1 O2 2.274(5) .
Na1 O8 2.362(5) 1_645
Na1 O12 2.383(5) 2_675
Na1 O13 2.395(5) .
Na1 O16 2.444(6) .
Na1 O4 2.477(5) 2_666
Na1 Na2 3.428(4) .
Na1 Na3 3.672(4) .
Na1 H13B 1.8724 .
Na2 O9 2.370(5) 1_645
Na2 O14 2.374(6) .
Na2 O13 2.422(6) .
Na2 O10 2.448(5) 2_565
Na2 O8 2.616(5) 1_645
Na2 O4 2.773(5) 2_666
Na2 O3 2.960(5) 2_666
Na2 Na3 3.452(4) .
Na2 Y1 4.076(3) 1_545
Na3 O15 2.277(5) .
Na3 O8 2.424(5) 1_645
Na3 O14 2.431(6) .
Na3 O6 2.433(4) 1_645
Na3 O4 2.464(5) 2_666
Na3 O5 2.708(5) 2_666
Na3 O7 2.941(5) 1_645
Na3 C12 3.001(6) 1_645
Na3 Y1 4.116(3) 1_645
Na3 H14B 2.5765 .
Na3 H15B 2.6420 .
O1 C5 1.292(7) .
O2 C5 1.222(7) .
O3 C6 1.277(7) .
O3 Y1 2.249(4) 2_676
O3 Na2 2.960(5) 2_666
O4 C6 1.216(7) .
O4 Na3 2.464(5) 2_666
O4 Na1 2.477(5) 2_666
O4 Na2 2.773(5) 2_666
O5 C7 1.264(7) .
O5 Na3 2.708(5) 2_666
O6 C7 1.243(6) .
O6 Na3 2.433(4) 1_465
O7 C12 1.264(7) .
O7 Na3 2.941(5) 1_465
O8 C12 1.221(6) .
O8 Na1 2.361(5) 1_465
O8 Na3 2.424(5) 1_465
O8 Na2 2.616(5) 1_465
O9 C13 1.239(7) .
O9 Na2 2.370(5) 1_465
O10 C13 1.238(7) .
O10 Y1 2.419(4) 2_575
O10 Na2 2.448(5) 2_565
O11 C14 1.288(7) .
O11 Y1 2.359(4) 2_575
O12 C14 1.225(7) .
O12 Na1 2.383(5) 2_675
O13 H13A 0.8500 .
O13 H13B 0.8500 .
O14 H14A 0.8500 .
O14 H14B 0.8500 .
O15 H15A 0.8500 .
O15 H15B 0.8500 .
O16 H16A 0.8500 .
O16 H16B 0.8501 .
O17 H17A 0.8500 .
O17 H17B 0.8500 .
O18 H18A 0.8499 .
O18 H18B 0.8500 .
N1 C4 1.322(7) .
N1 C1 1.324(7) .
N2 C2 1.316(7) .
N2 C3 1.338(7) .
N5 C10 1.334(7) .
N5 C9 1.353(6) .
N5 Y1 2.477(4) 2_575
N6 C11 1.334(7) .
N6 C8 1.347(7) .
C1 C2 1.399(8) .
C1 C5 1.480(8) .
C2 H2 0.9500 .
C3 C4 1.396(7) .
C3 C6 1.491(8) .
C4 C7 1.506(7) .
C8 C9 1.357(8) .
C8 C12 1.530(8) .
C9 C13 1.535(8) .
C10 C11 1.389(8) .
C10 C14 1.492(8) .
C11 H11 0.9500 .
C12 Na3 3.001(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 1.89 2.739(7) 175.8 2_665
O15 H15A O16 0.85 1.99 2.764(7) 150.1 2_766
O16 H16A O15 0.85 2.62 3.349(8) 145.2 .
O16 H16A O17 0.85 2.34 2.769(7) 112.0 2_766
O16 H16B O11 0.85 2.20 2.928(7) 143.2 2_675
O17 H17A N2 0.85 2.07 2.906(7) 167.6 .
O17 H17B N6 0.85 2.23 3.047(6) 160.5 2_676
O18 H18A O1 0.85 1.94 2.771(7) 166.6 .
O18 H18B O12 0.85 2.22 3.054(7) 165.5 2_675
O13 H13A O18 0.85 1.89 2.739(7) 175.8 2_665
O15 H15A O16 0.85 1.99 2.764(7) 150.1 2_766
O16 H16A O15 0.85 2.62 3.349(8) 145.2 .
O16 H16A O17 0.85 2.34 2.769(7) 112.0 2_766
O16 H16B O11 0.85 2.20 2.928(7) 143.2 2_675
O17 H17A N2 0.85 2.07 2.906(7) 167.6 .
O17 H17B N6 0.85 2.23 3.047(6) 160.5 2_676
O18 H18A O1 0.85 1.94 2.771(7) 166.6 .
O18 H18B O12 0.85 2.22 3.054(7) 165.5 2_675
O13 H13A O18 0.85 1.89 2.739(7) 175.8 2_665
O15 H15A O16 0.85 1.99 2.764(7) 150.1 2_766
O16 H16A O15 0.85 2.62 3.349(8) 145.2 .
O16 H16A O17 0.85 2.34 2.769(7) 112.0 2_766
O16 H16B O11 0.85 2.20 2.928(7) 143.2 2_675
O17 H17A N2 0.85 2.07 2.906(7) 167.6 .
O17 H17B N6 0.85 2.23 3.047(6) 160.5 2_676
O18 H18A O1 0.85 1.94 2.771(7) 166.6 .
O18 H18B O12 0.85 2.22 3.054(7) 165.5 2_675
