#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/28/7052801.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_7052801
loop_
_publ_author_name
'Sun, Zhihua'
'Chen, Tianliang'
'Cai, Ning-ning'
'Chen, Jing-wei'
'Li, Lina'
'Wang, Yan'
'Luo, Junhua'
'Hong, Maochun'
_publ_section_title
;
 Synthesis, growth and characterization of a third-order nonlinear optical
 crystal based on the borate ester with sodium supporting its structural
 framework
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2804
_journal_paper_doi               10.1039/c1nj20420c
_journal_volume                  35
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H12 B O6, Na, 1.25 (H2 O)'
_chemical_formula_sum            'C16 H14.5 B Na O7.25'
_chemical_formula_weight         381.56
_chemical_melting_point          423
_chemical_name_common            LMBNa
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 105.0770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.2846(19)
_cell_length_b                   8.4880(10)
_cell_length_c                   24.322(3)
_cell_measurement_reflns_used    496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.51
_cell_volume                     3246.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12747
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_correction_T_min  0.9229
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.063(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0487P)²+0.7536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                5455
_reflns_number_total             6442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20420c.txt
_cod_data_source_block           LMBNa
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 

2023-11-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H58 B4 Na4 O29'
_cod_original_formula_weight         1426.23
_cod_original_formula_moiety         C64H58B4Na4O29
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7052801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Na1 Na 0.41829(6) 0.15590(13) 0.22803(4) 0.0448(2) Uani 1 1 d . .
B1 B 0.25397(17) 0.5512(3) 0.19762(11) 0.0355(6) Uani 1 1 d . .
B2 B 0.16411(17) 0.1689(3) 0.28622(11) 0.0370(6) Uani 1 1 d . .
O1 O 0.24306(12) 0.5976(2) 0.25293(7) 0.0449(4) Uani 1 1 d . .
O2 O 0.30546(10) 0.68195(18) 0.18187(6) 0.0383(4) Uani 1 1 d . .
O3 O 0.37470(14) 0.8962(2) 0.22319(8) 0.0566(5) Uani 1 1 d . .
O4 O 0.17570(10) 0.5211(2) 0.15598(6) 0.0384(4) Uani 1 1 d . .
O5 O 0.30509(10) 0.40352(19) 0.20005(6) 0.0345(4) Uani 1 1 d . .
O6 O 0.29721(10) 0.18564(18) 0.14804(7) 0.0363(4) Uani 1 1 d . .
O7 O 0.10026(10) 0.2074(2) 0.23487(7) 0.0401(4) Uani 1 1 d . .
O8 O 0.13514(11) 0.0136(2) 0.30499(7) 0.0448(4) Uani 1 1 d . .
O9 O 0.03174(12) -0.1602(2) 0.27119(7) 0.0545(5) Uani 1 1 d . .
O10 O 0.17719(10) 0.2906(2) 0.32898(7) 0.0416(4) Uani 1 1 d . .
O11 O 0.25023(9) 0.14109(18) 0.27742(6) 0.0353(4) Uani 1 1 d U .
O12 O 0.38355(9) 0.2116(2) 0.32023(7) 0.0408(4) Uani 1 1 d . .
Na2 Na 0.62849(12) 0.0761(2) 0.29585(9) 0.0385(4) Uani 0.50 1 d P 1
O13 O 0.5380(4) 0.0307(9) 0.2021(2) 0.0400(14) Uani 0.50 1 d P 1
O14 O 0.5203(3) 0.0020(5) 0.3361(2) 0.0490(12) Uani 0.50 1 d P 1
O15 O 0.7043(4) 0.2234(7) 0.3752(2) 0.0923(16) Uani 0.50 1 d P 1
Na3 Na 0.60880(14) -0.0271(3) 0.26512(13) 0.0638(7) Uani 0.50 1 d P 2
O13B O 0.5120(5) 0.0521(12) 0.1807(3) 0.061(2) Uani 0.50 1 d P 2
O14B O 0.5504(4) 0.0750(9) 0.3301(3) 0.0904(19) Uani 0.50 1 d P 2
C1 C 0.26631(14) 0.3083(3) 0.15828(9) 0.0328(5) Uani 1 1 d . .
C2 C 0.18026(14) 0.3761(3) 0.12748(9) 0.0337(5) Uani 1 1 d . .
H2A H 0.1356 0.3057 0.1333 0.040 Uiso 1 1 calc R .
C3 C 0.16990(13) 0.3948(3) 0.06422(9) 0.0321(5) Uani 1 1 d . .
C4 C 0.11844(16) 0.2927(4) 0.02610(11) 0.0478(6) Uani 1 1 d . .
H4A H 0.0883 0.2147 0.0393 0.057 Uiso 1 1 calc R .
C5 C 0.11140(19) 0.3059(4) -0.03178(12) 0.0614(8) Uani 1 1 d . .
H5A H 0.0770 0.2361 -0.0571 0.074 Uiso 1 1 calc R .
C6 C 0.15509(18) 0.4218(4) -0.05190(11) 0.0542(7) Uani 1 1 d . .
H6A H 0.1500 0.4310 -0.0908 0.065 Uiso 1 1 calc R .
C7 C 0.20646(17) 0.5244(4) -0.01411(11) 0.0498(6) Uani 1 1 d . .
H7A H 0.2361 0.6028 -0.0275 0.060 Uiso 1 1 calc R .
C8 C 0.21414(16) 0.5111(3) 0.04358(10) 0.0407(6) Uani 1 1 d . .
H8A H 0.2491 0.5803 0.0688 0.049 Uiso 1 1 calc R .
C9 C 0.30747(14) 0.2144(3) 0.31651(10) 0.0327(5) Uani 1 1 d U .
C10 C 0.26511(13) 0.3025(3) 0.35630(10) 0.0337(5) Uani 1 1 d . .
H10A H 0.2823 0.4134 0.3583 0.040 Uiso 1 1 calc R .
C11 C 0.28864(16) 0.2327(3) 0.41545(11) 0.0429(6) Uani 1 1 d . .
C12 C 0.36698(19) 0.2653(4) 0.45241(13) 0.0625(8) Uani 1 1 d . .
H12A H 0.4042 0.3337 0.4412 0.075 Uiso 1 1 calc R .
C13 C 0.3904(2) 0.1968(6) 0.50596(15) 0.0936(13) Uani 1 1 d . .
H13A H 0.4430 0.2203 0.5306 0.112 Uiso 1 1 calc R .
C14 C 0.3364(3) 0.0945(7) 0.52286(14) 0.1115(17) Uani 1 1 d . .
H14A H 0.3525 0.0478 0.5586 0.134 Uiso 1 1 calc R .
C15 C 0.2597(3) 0.0622(6) 0.48702(14) 0.1013(16) Uani 1 1 d . .
H15C H 0.2228 -0.0067 0.4983 0.122 Uiso 1 1 calc R .
C16 C 0.2358(2) 0.1312(4) 0.43367(12) 0.0698(10) Uani 1 1 d . .
H16A H 0.1826 0.1082 0.4097 0.084 Uiso 1 1 calc R .
C17 C 0.32830(18) 0.7841(3) 0.22365(10) 0.0435(6) Uani 1 1 d . .
C18 C 0.2906(11) 0.746(2) 0.2696(6) 0.050(5) Uani 0.50 1 d P 1
H18A H 0.2503 0.8291 0.2725 0.060 Uiso 0.50 1 calc PR 1
C19 C 0.3440(3) 0.7132(8) 0.32566(18) 0.0302(17) Uani 0.50 1 d PG 1
C20 C 0.3427(3) 0.8093(5) 0.37172(16) 0.0416(12) Uani 0.50 1 d PG 1
H20A H 0.2982 0.8800 0.3692 0.050 Uiso 0.50 1 calc PR 1
C21 C 0.4079(3) 0.7997(6) 0.42152(15) 0.0556(16) Uani 0.50 1 d PG 1
H21A H 0.4071 0.8640 0.4523 0.067 Uiso 0.50 1 calc PR 1
C22 C 0.4744(3) 0.6940(8) 0.4253(2) 0.058(2) Uani 0.50 1 d PG 1
H22A H 0.5180 0.6876 0.4586 0.070 Uiso 0.50 1 calc PR 1
C23 C 0.4756(4) 0.5980(9) 0.3792(3) 0.0439(18) Uani 0.50 1 d PG 1
H23A H 0.5201 0.5273 0.3817 0.053 Uiso 0.50 1 calc PR 1
C24 C 0.4104(4) 0.6076(9) 0.3294(3) 0.033(2) Uani 0.50 1 d PG 1
H24A H 0.4112 0.5433 0.2986 0.040 Uiso 0.50 1 calc PR 1
C18B C 0.2889(12) 0.730(2) 0.2739(8) 0.056(6) Uani 0.50 1 d P 2
H18B H 0.2510 0.8117 0.2816 0.068 Uiso 0.50 1 calc PR 2
C19B C 0.3752(3) 0.7170(8) 0.3279(2) 0.0364(18) Uani 0.50 1 d PG 2
C20B C 0.3948(3) 0.8305(5) 0.37053(18) 0.0496(14) Uani 0.50 1 d PG 2
H20B H 0.3629 0.9225 0.3671 0.059 Uiso 0.50 1 calc PR 2
C21B C 0.4621(3) 0.8064(7) 0.41834(17) 0.0610(18) Uani 0.50 1 d PG 2
H21B H 0.4752 0.8823 0.4469 0.073 Uiso 0.50 1 calc PR 2
C22B C 0.5099(4) 0.6689(9) 0.4235(3) 0.069(3) Uani 0.50 1 d PG 2
H22B H 0.5549 0.6528 0.4555 0.083 Uiso 0.50 1 calc PR 2
C23B C 0.4903(5) 0.5554(8) 0.3809(4) 0.0413(18) Uani 0.50 1 d PG 2
H23B H 0.5223 0.4634 0.3843 0.050 Uiso 0.50 1 calc PR 2
C24B C 0.4230(5) 0.5795(8) 0.3331(3) 0.034(2) Uani 0.50 1 d PG 2
H24B H 0.4099 0.5036 0.3046 0.041 Uiso 0.50 1 calc PR 2
C25 C 0.06660(16) -0.0363(3) 0.26742(10) 0.0405(6) Uani 1 1 d . .
C26 C 0.04169(15) 0.0810(3) 0.21886(10) 0.0382(5) Uani 1 1 d . .
H26A H -0.0162 0.1190 0.2155 0.046 Uiso 1 1 calc R .
C27 C 0.04562(14) 0.0000(3) 0.16445(9) 0.0318(5) Uani 1 1 d . .
C28 C -0.02789(16) -0.0588(4) 0.12816(11) 0.0496(7) Uani 1 1 d . .
H28A H -0.0804 -0.0358 0.1347 0.059 Uiso 1 1 calc R .
C29 C -0.02364(18) -0.1518(4) 0.08213(11) 0.0636(9) Uani 1 1 d . .
H29A H -0.0731 -0.1931 0.0583 0.076 Uiso 1 1 calc R .
C30 C 0.05465(18) -0.1832(4) 0.07164(10) 0.0539(7) Uani 1 1 d . .
H30A H 0.0578 -0.2466 0.0411 0.065 Uiso 1 1 calc R .
C31 C 0.12765(15) -0.1201(3) 0.10661(10) 0.0413(6) Uani 1 1 d . .
H31A H 0.1798 -0.1376 0.0988 0.050 Uiso 1 1 calc R .
C32 C 0.12351(14) -0.0314(3) 0.15309(10) 0.0348(5) Uani 1 1 d . .
H32A H 0.1732 0.0080 0.1772 0.042 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'
B B 0.0013 0.0007 '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'
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
O3 Na1 O13B 81.1(3) 1_545 .
O3 Na1 O6 83.22(7) 1_545 .
O13B Na1 O6 98.43(15) . .
O3 Na1 O9 145.24(8) 1_545 3
O13B Na1 O9 86.2(2) . 3
O6 Na1 O9 130.82(7) . 3
O3 Na1 O13 80.04(19) 1_545 .
O13B Na1 O13 14.29(19) . .
O6 Na1 O13 112.30(14) . .
O9 Na1 O13 79.84(18) 3 .
O3 Na1 O12 95.06(7) 1_545 .
O13B Na1 O12 148.48(16) . .
O6 Na1 O12 112.24(6) . .
O9 Na1 O12 79.35(6) 3 .
O13 Na1 O12 134.19(14) . .
O3 Na1 O5 122.50(7) 1_545 .
O13B Na1 O5 130.7(2) . .
O6 Na1 O5 50.51(5) . .
O9 Na1 O5 90.08(7) 3 .
O13 Na1 O5 142.54(16) . .
O12 Na1 O5 77.55(6) . .
O3 Na1 O14B 88.14(16) 1_545 .
O13B Na1 O14B 84.11(19) . .
O6 Na1 O14B 170.48(16) . .
O9 Na1 O14B 58.33(16) 3 .
O13 Na1 O14B 69.86(18) . .
O12 Na1 O14B 64.45(13) . .
O5 Na1 O14B 133.40(14) . .
O3 Na1 C1 101.00(8) 1_545 .
O13B Na1 C1 116.77(16) . .
O6 Na1 C1 23.89(6) . .
O9 Na1 C1 113.59(8) 3 .
O13 Na1 C1 131.04(14) . .
O12 Na1 C1 94.71(6) . .
O5 Na1 C1 26.78(6) . .
O14B Na1 C1 158.11(13) . .
O3 Na1 O14 73.94(10) 1_545 .
O13B Na1 O14 89.05(19) . .
O6 Na1 O14 154.59(10) . .
O9 Na1 O14 73.63(10) 3 .
O13 Na1 O14 75.02(16) . .
O12 Na1 O14 60.09(9) . .
O5 Na1 O14 136.47(10) . .
O14B Na1 O14 15.90(14) . .
C1 Na1 O14 152.99(9) . .
O3 Na1 Na3 79.82(7) 1_545 .
O13B Na1 Na3 43.75(16) . .
O6 Na1 Na3 140.39(8) . .
O9 Na1 Na3 68.82(7) 3 .
O13 Na1 Na3 29.45(14) . .
O12 Na1 Na3 104.74(7) . .
O5 Na1 Na3 157.56(6) . .
O14B Na1 Na3 40.55(13) . .
C1 Na1 Na3 160.42(7) . .
O14 Na1 Na3 46.27(10) . .
O3 Na1 Na2 95.18(7) 1_545 .
O13B Na1 Na2 57.51(15) . .
O6 Na1 Na2 155.69(6) . .
O9 Na1 Na2 51.30(7) 3 .
O13 Na1 Na2 44.01(14) . .
O12 Na1 Na2 92.07(5) . .
O5 Na1 Na2 141.36(6) . .
O14B Na1 Na2 29.23(13) . .
C1 Na1 Na2 161.81(6) . .
O14 Na1 Na2 41.19(8) . .
Na3 Na1 Na2 19.19(5) . .
O4 B1 O1 113.71(19) . .
O4 B1 O5 105.2(2) . .
O1 B1 O5 112.94(19) . .
O4 B1 O2 113.98(18) . .
O1 B1 O2 104.3(2) . .
O5 B1 O2 106.71(18) . .
O7 B2 O10 113.7(2) . .
O7 B2 O11 113.91(18) . .
O10 B2 O11 104.41(19) . .
O7 B2 O8 104.39(19) . .
O10 B2 O8 113.98(19) . .
O11 B2 O8 106.5(2) . .
O7 B2 Na3 59.68(14) . 3_455
O10 B2 Na3 55.93(14) . 3_455
O11 B2 Na3 113.47(15) . 3_455
O8 B2 Na3 140.01(16) . 3_455
C18B O1 B1 112.2(6) . .
C18B O1 C18 5.7(14) . .
B1 O1 C18 107.6(6) . .
C18B O1 Na2 108.3(5) . 3_455
B1 O1 Na2 133.27(17) . 3_455
C18 O1 Na2 111.2(6) . 3_455
C18B O1 Na3 135.0(5) . 3_455
B1 O1 Na3 108.30(17) . 3_455
C18 O1 Na3 137.4(6) . 3_455
Na2 O1 Na3 26.83(8) 3_455 3_455
C17 O2 B1 110.82(18) . .
C17 O3 Na1 158.31(19) . 1_565
C2 O4 B1 110.48(17) . .
C1 O5 B1 109.37(17) . .
C1 O5 Na1 83.06(12) . .
B1 O5 Na1 167.28(14) . .
C1 O6 Na1 102.83(14) . .
C26 O7 B2 110.39(19) . .
C26 O7 Na3 141.83(15) . 3_455
B2 O7 Na3 88.60(15) . 3_455
C25 O8 B2 110.24(19) . .
C25 O9 Na1 147.33(18) . 3_445
C25 O9 Na2 118.51(17) . 3_445
Na1 O9 Na2 84.17(8) 3_445 3_445
C10 O10 B2 109.35(17) . .
C10 O10 Na3 121.93(15) . 3_455
B2 O10 Na3 92.32(17) . 3_455
C10 O10 Na2 105.51(14) . 3_455
B2 O10 Na2 117.78(16) . 3_455
Na3 O10 Na2 25.87(8) 3_455 3_455
C9 O11 B2 109.91(17) . .
C9 O12 Na1 113.61(15) . .
O14 Na2 O15 95.3(2) . .
O14 Na2 O1 168.65(16) . 3_545
O15 Na2 O1 90.86(15) . 3_545
O14 Na2 O13 90.7(2) . .
O15 Na2 O13 157.2(2) . .
O1 Na2 O13 87.3(2) 3_545 .
O14 Na2 O10 79.68(12) . 3_545
O15 Na2 O10 100.79(17) . 3_545
O1 Na2 O10 89.80(8) 3_545 3_545
O13 Na2 O10 101.9(2) . 3_545
O14 Na2 O9 81.69(12) . 3
O15 Na2 O9 83.91(17) . 3
O1 Na2 O9 108.52(9) 3_545 3
O13 Na2 O9 75.22(19) . 3
O10 Na2 O9 161.12(9) 3_545 3
O14 Na2 Na1 59.14(13) . .
O15 Na2 Na1 121.90(16) . .
O1 Na2 Na1 124.73(8) 3_545 .
O13 Na2 Na1 44.93(19) . .
O10 Na2 Na1 120.83(8) 3_545 .
O9 Na2 Na1 44.53(5) 3 .
Na2 O13 Na1 91.1(2) . .
Na2 O14 Na1 79.67(14) . .
O14B Na3 O10 90.2(2) . 3_545
O14B Na3 O13B 101.3(3) . .
O10 Na3 O13B 153.6(3) 3_545 .
O14B Na3 O7 126.3(2) . 3_545
O10 Na3 O7 62.71(8) 3_545 3_545
O13B Na3 O7 91.7(3) . 3_545
O14B Na3 O1 117.8(2) . 3_545
O10 Na3 O1 94.63(10) 3_545 3_545
O13B Na3 O1 100.6(2) . 3_545
O7 Na3 O1 110.31(11) 3_545 3_545
O14B Na3 B2 114.5(2) . 3_545
O10 Na3 B2 31.75(8) 3_545 3_545
O13B Na3 B2 123.3(3) . 3_545
O7 Na3 B2 31.72(8) 3_545 3_545
O1 Na3 B2 99.50(10) 3_545 3_545
O14B Na3 Na1 58.46(15) . .
O10 Na3 Na1 138.61(10) 3_545 .
O13B Na3 Na1 43.1(2) . .
O7 Na3 Na1 112.34(10) 3_545 .
O1 Na3 Na1 122.78(9) 3_545 .
B2 Na3 Na1 135.95(10) 3_545 .
Na1 O13B Na3 93.1(3) . .
Na3 O14B Na1 81.0(2) . .
O6 C1 O5 122.9(2) . .
O6 C1 C2 127.1(2) . .
O5 C1 C2 110.00(19) . .
O6 C1 Na1 53.28(12) . .
O5 C1 Na1 70.16(11) . .
C2 C1 Na1 171.72(14) . .
O4 C2 C3 113.52(18) . .
O4 C2 C1 104.20(18) . .
C3 C2 C1 112.70(17) . .
O4 C2 H2A 108.7 . .
C3 C2 H2A 108.7 . .
C1 C2 H2A 108.7 . .
C4 C3 C8 118.9(2) . .
C4 C3 C2 120.3(2) . .
C8 C3 C2 120.7(2) . .
C3 C4 C5 120.4(3) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C6 C5 C4 120.3(3) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C5 C6 C7 119.6(2) . .
C5 C6 H6A 120.2 . .
C7 C6 H6A 120.2 . .
C6 C7 C8 120.3(3) . .
C6 C7 H7A 119.8 . .
C8 C7 H7A 119.8 . .
C7 C8 C3 120.4(2) . .
C7 C8 H8A 119.8 . .
C3 C8 H8A 119.8 . .
O12 C9 O11 124.4(2) . .
O12 C9 C10 125.6(2) . .
O11 C9 C10 109.98(17) . .
O10 C10 C11 113.21(18) . .
O10 C10 C9 103.68(17) . .
C11 C10 C9 111.61(19) . .
O10 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
C16 C11 C12 117.8(3) . .
C16 C11 C10 122.0(2) . .
C12 C11 C10 120.2(2) . .
C11 C12 C13 120.5(3) . .
C11 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C14 C13 C12 120.4(3) . .
C14 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C15 C14 C13 119.4(4) . .
C15 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
C14 C15 C16 120.4(4) . .
C14 C15 H15C 119.8 . .
C16 C15 H15C 119.8 . .
C11 C16 C15 121.5(3) . .
C11 C16 H16A 119.3 . .
C15 C16 H16A 119.3 . .
O3 C17 O2 124.1(2) . .
O3 C17 C18 124.9(6) . .
O2 C17 C18 111.0(6) . .
O3 C17 C18B 127.6(7) . .
O2 C17 C18B 108.3(7) . .
C18 C17 C18B 4.0(12) . .
C19 C18 C17 120.2(12) . .
C19 C18 O1 103.9(12) . .
C17 C18 O1 106.1(8) . .
C19 C18 H18A 108.7 . .
C17 C18 H18A 108.7 . .
O1 C18 H18A 108.7 . .
C20 C19 C24 120.0 . .
C20 C19 C18 121.3(7) . .
C24 C19 C18 117.0(7) . .
C19 C20 C21 120.0 . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24A 120.0 . .
C19 C24 H24A 120.0 . .
O1 C18B C17 104.0(10) . .
O1 C18B C19B 120.5(14) . .
C17 C18B C19B 101.5(10) . .
O1 C18B H18B 110.0 . .
C17 C18B H18B 110.0 . .
C19B C18B H18B 110.0 . .
C20B C19B C24B 120.0 . .
C20B C19B C18B 121.9(6) . .
C24B C19B C18B 117.7(7) . .
C19B C20B C21B 120.0 . .
C19B C20B H20B 120.0 . .
C21B C20B H20B 120.0 . .
C22B C21B C20B 120.0 . .
C22B C21B H21B 120.0 . .
C20B C21B H21B 120.0 . .
C21B C22B C23B 120.0 . .
C21B C22B H22B 120.0 . .
C23B C22B H22B 120.0 . .
C22B C23B C24B 120.0 . .
C22B C23B H23B 120.0 . .
C24B C23B H23B 120.0 . .
C23B C24B C19B 120.0 . .
C23B C24B H24B 120.0 . .
C19B C24B H24B 120.0 . .
O9 C25 O8 123.8(2) . .
O9 C25 C26 126.4(2) . .
O8 C25 C26 109.7(2) . .
O7 C26 C27 113.98(18) . .
O7 C26 C25 104.92(19) . .
C27 C26 C25 108.7(2) . .
O7 C26 H26A 109.7 . .
C27 C26 H26A 109.7 . .
C25 C26 H26A 109.7 . .
C28 C27 C32 119.1(2) . .
C28 C27 C26 119.8(2) . .
C32 C27 C26 120.7(2) . .
C27 C28 C29 120.3(2) . .
C27 C28 H28A 119.9 . .
C29 C28 H28A 119.9 . .
C28 C29 C30 119.9(2) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C31 C30 C29 119.8(3) . .
C31 C30 H30A 120.1 . .
C29 C30 H30A 120.1 . .
C32 C31 C30 120.1(2) . .
C32 C31 H31A 119.9 . .
C30 C31 H31A 119.9 . .
C31 C32 C27 120.7(2) . .
C31 C32 H32A 119.7 . .
C27 C32 H32A 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O3 2.309(2) 1_545
Na1 O13B 2.311(9) .
Na1 O6 2.3960(18) .
Na1 O9 2.4376(19) 3
Na1 O13 2.443(8) .
Na1 O12 2.4966(18) .
Na1 O5 2.7616(18) .
Na1 O14B 2.913(6) .
Na1 C1 2.914(2) .
Na1 O14 3.018(5) .
Na1 Na3 3.376(2) .
Na1 Na2 3.458(2) .
B1 O4 1.430(3) .
B1 O1 1.456(3) .
B1 O5 1.498(3) .
B1 O2 1.499(3) .
B2 O7 1.440(3) .
B2 O10 1.441(3) .
B2 O11 1.492(3) .
B2 O8 1.511(3) .
B2 Na3 2.737(4) 3_455
O1 C18B 1.371(19) .
O1 C18 1.478(16) .
O1 Na2 2.370(2) 3_455
O1 Na3 2.515(3) 3_455
O2 C17 1.314(3) .
O3 C17 1.217(3) .
O3 Na1 2.309(2) 1_565
O4 C2 1.424(3) .
O5 C1 1.323(3) .
O6 C1 1.210(3) .
O7 C26 1.421(3) .
O7 Na3 2.363(3) 3_455
O8 C25 1.315(3) .
O9 C25 1.210(3) .
O9 Na1 2.4376(19) 3_445
O9 Na2 2.713(3) 3_445
O10 C10 1.416(3) .
O10 Na3 2.269(3) 3_455
O10 Na2 2.611(3) 3_455
O11 C9 1.303(3) .
O12 C9 1.219(2) .
Na2 O14 2.315(4) .
Na2 O15 2.361(6) .
Na2 O1 2.370(2) 3_545
Na2 O13 2.403(6) .
Na2 O10 2.611(3) 3_545
Na2 O9 2.713(3) 3
Na3 O14B 2.222(7) .
Na3 O10 2.269(3) 3_545
Na3 O13B 2.338(7) .
Na3 O7 2.363(3) 3_545
Na3 O1 2.515(3) 3_545
Na3 B2 2.737(4) 3_545
C1 C2 1.520(3) .
C2 C3 1.512(3) .
C2 H2A 0.9800 .
C3 C4 1.381(4) .
C3 C8 1.391(3) .
C4 C5 1.387(4) .
C4 H4A 0.9300 .
C5 C6 1.377(4) .
C5 H5A 0.9300 .
C6 C7 1.379(4) .
C6 H6A 0.9300 .
C7 C8 1.380(3) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.523(3) .
C10 C11 1.510(4) .
C10 H10A 0.9800 .
C11 C16 1.371(4) .
C11 C12 1.384(4) .
C12 C13 1.386(5) .
C12 H12A 0.9300 .
C13 C14 1.372(6) .
C13 H13A 0.9300 .
C14 C15 1.353(5) .
C14 H14A 0.9300 .
C15 C16 1.384(5) .
C15 H15C 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.445(17) .
C17 C18B 1.588(16) .
C18 C19 1.440(18) .
C18 H18A 0.9800 .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 H20A 0.9300 .
C21 C22 1.3900 .
C21 H21A 0.9300 .
C22 C23 1.3900 .
C22 H22A 0.9300 .
C23 C24 1.3900 .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C18B C19B 1.66(2) .
C18B H18B 0.9800 .
C19B C20B 1.3900 .
C19B C24B 1.3900 .
C20B C21B 1.3900 .
C20B H20B 0.9300 .
C21B C22B 1.3900 .
C21B H21B 0.9300 .
C22B C23B 1.3900 .
C22B H22B 0.9300 .
C23B C24B 1.3900 .
C23B H23B 0.9300 .
C24B H24B 0.9300 .
C25 C26 1.517(4) .
C26 C27 1.508(3) .
C26 H26A 0.9800 .
C27 C28 1.383(3) .
C27 C32 1.392(3) .
C28 C29 1.386(4) .
C28 H28A 0.9300 .
C29 C30 1.390(4) .
C29 H29A 0.9300 .
C30 C31 1.377(4) .
C30 H30A 0.9300 .
C31 C32 1.374(3) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 B1 O1 C18B -131.1(9) . .
O5 B1 O1 C18B 109.1(9) . .
O2 B1 O1 C18B -6.3(9) . .
O4 B1 O1 C18 -127.6(8) . .
O5 B1 O1 C18 112.6(8) . .
O2 B1 O1 C18 -2.8(8) . .
O4 B1 O1 Na2 17.3(3) . 3_455
O5 B1 O1 Na2 -102.4(2) . 3_455
O2 B1 O1 Na2 142.10(17) . 3_455
O4 B1 O1 Na3 29.0(2) . 3_455
O5 B1 O1 Na3 -90.8(2) . 3_455
O2 B1 O1 Na3 153.74(14) . 3_455
O4 B1 O2 C17 129.4(2) . .
O1 B1 O2 C17 4.8(3) . .
O5 B1 O2 C17 -114.9(2) . .
O1 B1 O4 C2 -132.3(2) . .
O5 B1 O4 C2 -8.2(2) . .
O2 B1 O4 C2 108.3(2) . .
O4 B1 O5 C1 8.8(2) . .
O1 B1 O5 C1 133.4(2) . .
O2 B1 O5 C1 -112.62(19) . .
O4 B1 O5 Na1 -158.5(5) . .
O1 B1 O5 Na1 -33.9(7) . .
O2 B1 O5 Na1 80.1(6) . .
O3 Na1 O5 C1 -40.54(13) 1_545 .
O13B Na1 O5 C1 67.2(3) . .
O6 Na1 O5 C1 4.55(11) . .
O9 Na1 O5 C1 152.31(11) 3 .
O13 Na1 O5 C1 79.1(3) . .
O12 Na1 O5 C1 -128.62(12) . .
O14B Na1 O5 C1 -163.9(2) . .
O14 Na1 O5 C1 -141.75(16) . .
Na3 Na1 O5 C1 132.9(2) . .
Na2 Na1 O5 C1 153.91(12) . .
O3 Na1 O5 B1 127.4(6) 1_545 .
O13B Na1 O5 B1 -124.8(7) . .
O6 Na1 O5 B1 172.5(6) . .
O9 Na1 O5 B1 -39.8(6) 3 .
O13 Na1 O5 B1 -113.0(7) . .
O12 Na1 O5 B1 39.3(6) . .
O14B Na1 O5 B1 4.0(7) . .
C1 Na1 O5 B1 167.9(7) . .
O14 Na1 O5 B1 26.2(7) . .
Na3 Na1 O5 B1 -59.2(7) . .
Na2 Na1 O5 B1 -38.2(6) . .
O3 Na1 O6 C1 137.96(14) 1_545 .
O13B Na1 O6 C1 -142.2(3) . .
O9 Na1 O6 C1 -49.88(16) 3 .
O13 Na1 O6 C1 -145.7(2) . .
O12 Na1 O6 C1 45.25(15) . .
O5 Na1 O6 C1 -5.06(12) . .
O14B Na1 O6 C1 113.0(8) . .
O14 Na1 O6 C1 112.0(3) . .
Na3 Na1 O6 C1 -157.04(13) . .
Na2 Na1 O6 C1 -134.44(17) . .
O10 B2 O7 C26 -130.84(19) . .
O11 B2 O7 C26 109.7(2) . .
O8 B2 O7 C26 -6.1(2) . .
Na3 B2 O7 C26 -146.08(17) 3_455 .
O10 B2 O7 Na3 15.24(18) . 3_455
O11 B2 O7 Na3 -104.20(19) . 3_455
O8 B2 O7 Na3 140.02(16) . 3_455
O7 B2 O8 C25 3.7(2) . .
O10 B2 O8 C25 128.2(2) . .
O11 B2 O8 C25 -117.2(2) . .
Na3 B2 O8 C25 63.3(3) 3_455 .
O7 B2 O10 C10 -141.01(19) . .
O11 B2 O10 C10 -16.3(2) . .
O8 B2 O10 C10 99.5(2) . .
Na3 B2 O10 C10 -125.11(18) 3_455 .
O7 B2 O10 Na3 -15.89(19) . 3_455
O11 B2 O10 Na3 108.82(17) . 3_455
O8 B2 O10 Na3 -135.36(19) . 3_455
O7 B2 O10 Na2 -20.7(2) . 3_455
O11 B2 O10 Na2 104.06(18) . 3_455
O8 B2 O10 Na2 -140.11(17) . 3_455
Na3 B2 O10 Na2 -4.76(9) 3_455 3_455
O7 B2 O11 C9 134.7(2) . .
O10 B2 O11 C9 10.1(2) . .
O8 B2 O11 C9 -110.78(19) . .
Na3 B2 O11 C9 68.9(2) 3_455 .
O3 Na1 O12 C9 -69.90(16) 1_545 .
O13B Na1 O12 C9 -151.0(5) . .
O6 Na1 O12 C9 14.83(18) . .
O9 Na1 O12 C9 144.76(17) 3 .
O13 Na1 O12 C9 -150.9(3) . .
O5 Na1 O12 C9 52.29(16) . .
O14B Na1 O12 C9 -155.4(2) . .
C1 Na1 O12 C9 31.61(17) . .
O14 Na1 O12 C9 -138.11(19) . .
Na3 Na1 O12 C9 -150.69(15) . .
Na2 Na1 O12 C9 -165.29(16) . .
O3 Na1 Na2 O14 -58.31(16) 1_545 .
O13B Na1 Na2 O14 -134.3(3) . .
O6 Na1 Na2 O14 -143.3(2) . .
O9 Na1 Na2 O14 111.55(16) 3 .
O13 Na1 Na2 O14 -128.2(3) . .
O12 Na1 Na2 O14 36.97(15) . .
O5 Na1 Na2 O14 109.49(16) . .
O14B Na1 Na2 O14 18.5(3) . .
C1 Na1 Na2 O14 148.9(2) . .
Na3 Na1 Na2 O14 -95.2(2) . .
O3 Na1 Na2 O15 -134.07(18) 1_545 .
O13B Na1 Na2 O15 150.0(3) . .
O6 Na1 Na2 O15 140.9(2) . .
O9 Na1 Na2 O15 35.78(17) 3 .
O13 Na1 Na2 O15 156.0(3) . .
O12 Na1 Na2 O15 -38.80(18) . .
O5 Na1 Na2 O15 33.7(2) . .
O14B Na1 Na2 O15 -57.3(3) . .
C1 Na1 Na2 O15 73.1(3) . .
O14 Na1 Na2 O15 -75.8(2) . .
Na3 Na1 Na2 O15 -170.9(2) . .
O3 Na1 Na2 O1 108.98(12) 1_545 3_545
O13B Na1 Na2 O1 33.0(3) . 3_545
O6 Na1 Na2 O1 24.0(2) . 3_545
O9 Na1 Na2 O1 -81.16(12) 3 3_545
O13 Na1 Na2 O1 39.1(3) . 3_545
O12 Na1 Na2 O1 -155.75(12) . 3_545
O5 Na1 Na2 O1 -83.22(14) . 3_545
O14B Na1 Na2 O1 -174.3(4) . 3_545
C1 Na1 Na2 O1 -43.8(3) . 3_545
O14 Na1 Na2 O1 167.3(2) . 3_545
Na3 Na1 Na2 O1 72.14(18) . 3_545
O3 Na1 Na2 O13 69.9(3) 1_545 .
O13B Na1 Na2 O13 -6.1(5) . .
O6 Na1 Na2 O13 -15.1(3) . .
O9 Na1 Na2 O13 -120.3(3) 3 .
O12 Na1 Na2 O13 165.2(3) . .
O5 Na1 Na2 O13 -122.3(3) . .
O14B Na1 Na2 O13 146.6(4) . .
C1 Na1 Na2 O13 -82.9(3) . .
O14 Na1 Na2 O13 128.2(3) . .
Na3 Na1 Na2 O13 33.0(3) . .
O3 Na1 Na2 O10 -5.15(10) 1_545 3_545
O13B Na1 Na2 O10 -81.1(3) . 3_545
O6 Na1 Na2 O10 -90.16(17) . 3_545
O9 Na1 Na2 O10 164.71(12) 3 3_545
O13 Na1 Na2 O10 -75.0(3) . 3_545
O12 Na1 Na2 O10 90.12(9) . 3_545
O5 Na1 Na2 O10 162.65(8) . 3_545
O14B Na1 Na2 O10 71.6(3) . 3_545
C1 Na1 Na2 O10 -157.97(19) . 3_545
O14 Na1 Na2 O10 53.16(16) . 3_545
Na3 Na1 Na2 O10 -41.99(15) . 3_545
O3 Na1 Na2 O9 -169.86(8) 1_545 3
O13B Na1 Na2 O9 114.2(3) . 3
O6 Na1 Na2 O9 105.13(16) . 3
O13 Na1 Na2 O9 120.3(3) . 3
O12 Na1 Na2 O9 -74.59(7) . 3
O5 Na1 Na2 O9 -2.06(10) . 3
O14B Na1 Na2 O9 -93.1(3) . 3
C1 Na1 Na2 O9 37.3(2) . 3
O14 Na1 Na2 O9 -111.55(16) . 3
Na3 Na1 Na2 O9 153.30(18) . 3
O14 Na2 O13 Na1 42.4(2) . .
O15 Na2 O13 Na1 -62.9(7) . .
O1 Na2 O13 Na1 -148.74(19) 3_545 .
O10 Na2 O13 Na1 122.03(17) 3_545 .
O9 Na2 O13 Na1 -38.78(15) 3 .
O3 Na1 O13 Na2 -108.3(2) 1_545 .
O13B Na1 O13 Na2 158.8(18) . .
O6 Na1 O13 Na2 173.33(13) . .
O9 Na1 O13 Na2 43.22(17) 3 .
O12 Na1 O13 Na2 -20.9(4) . .
O5 Na1 O13 Na2 119.83(18) . .
O14B Na1 O13 Na2 -16.6(2) . .
C1 Na1 O13 Na2 155.74(11) . .
O14 Na1 O13 Na2 -32.40(17) . .
Na3 Na1 O13 Na2 -21.38(18) . .
O15 Na2 O14 Na1 124.27(18) . .
O1 Na2 O14 Na1 -113.3(8) 3_545 .
O13 Na2 O14 Na1 -33.7(2) . .
O10 Na2 O14 Na1 -135.69(11) 3_545 .
O9 Na2 O14 Na1 41.23(8) 3 .
O3 Na1 O14 Na2 118.14(14) 1_545 .
O13B Na1 O14 Na2 37.2(3) . .
O6 Na1 O14 Na2 145.04(18) . .
O9 Na1 O14 Na2 -49.16(12) 3 .
O13 Na1 O14 Na2 34.4(2) . .
O12 Na1 O14 Na2 -136.11(16) . .
O5 Na1 O14 Na2 -121.28(12) . .
O14B Na1 O14 Na2 -34.4(6) . .
C1 Na1 O14 Na2 -159.18(16) . .
Na3 Na1 O14 Na2 26.94(8) . .
O3 Na1 Na3 O14B -99.2(2) 1_545 .
O13B Na1 Na3 O14B 173.2(4) . .
O6 Na1 Na3 O14B -165.3(3) . .
O9 Na1 Na3 O14B 65.6(2) 3 .
O13 Na1 Na3 O14B 173.1(5) . .
O12 Na1 Na3 O14B -6.5(3) . .
O5 Na1 Na3 O14B 86.5(3) . .
C1 Na1 Na3 O14B 166.6(3) . .
O14 Na1 Na3 O14B -21.7(2) . .
Na2 Na1 Na3 O14B 43.5(3) . .
O3 Na1 Na3 O10 -52.8(2) 1_545 3_545
O13B Na1 Na3 O10 -140.4(4) . 3_545
O6 Na1 Na3 O10 -118.9(2) . 3_545
O9 Na1 Na3 O10 112.0(2) 3 3_545
O13 Na1 Na3 O10 -140.5(4) . 3_545
O12 Na1 Na3 O10 39.8(2) . 3_545
O5 Na1 Na3 O10 132.88(16) . 3_545
O14B Na1 Na3 O10 46.4(3) . 3_545
C1 Na1 Na3 O10 -147.0(2) . 3_545
O14 Na1 Na3 O10 24.7(2) . 3_545
Na2 Na1 Na3 O10 89.9(3) . 3_545
O3 Na1 Na3 O13B 87.7(4) 1_545 .
O6 Na1 Na3 O13B 21.6(4) . .
O9 Na1 Na3 O13B -107.6(4) 3 .
O13 Na1 Na3 O13B -0.1(7) . .
O12 Na1 Na3 O13B -179.7(4) . .
O5 Na1 Na3 O13B -86.7(4) . .
O14B Na1 Na3 O13B -173.2(4) . .
C1 Na1 Na3 O13B -6.6(4) . .
O14 Na1 Na3 O13B 165.1(4) . .
Na2 Na1 Na3 O13B -129.7(4) . .
O3 Na1 Na3 O7 20.77(10) 1_545 3_545
O13B Na1 Na3 O7 -66.9(4) . 3_545
O6 Na1 Na3 O7 -45.34(15) . 3_545
O9 Na1 Na3 O7 -174.49(12) 3 3_545
O13 Na1 Na3 O7 -67.0(4) . 3_545
O12 Na1 Na3 O7 113.37(11) . 3_545
O5 Na1 Na3 O7 -153.59(14) . 3_545
O14B Na1 Na3 O7 119.9(3) . 3_545
C1 Na1 Na3 O7 -73.5(2) . 3_545
O14 Na1 Na3 O7 98.23(16) . 3_545
Na2 Na1 Na3 O7 163.4(2) . 3_545
O3 Na1 Na3 O1 156.09(15) 1_545 3_545
O13B Na1 Na3 O1 68.4(4) . 3_545
O6 Na1 Na3 O1 89.98(17) . 3_545
O9 Na1 Na3 O1 -39.17(13) 3 3_545
O13 Na1 Na3 O1 68.4(4) . 3_545
O12 Na1 Na3 O1 -111.31(14) . 3_545
O5 Na1 Na3 O1 -18.3(3) . 3_545
O14B Na1 Na3 O1 -104.8(3) . 3_545
C1 Na1 Na3 O1 61.9(3) . 3_545
O14 Na1 Na3 O1 -126.5(2) . 3_545
Na2 Na1 Na3 O1 -61.27(15) . 3_545
O3 Na1 Na3 B2 -5.35(17) 1_545 3_545
O13B Na1 Na3 B2 -93.0(4) . 3_545
O6 Na1 Na3 B2 -71.5(2) . 3_545
O9 Na1 Na3 B2 159.38(19) 3 3_545
O13 Na1 Na3 B2 -93.1(4) . 3_545
O12 Na1 Na3 B2 87.25(18) . 3_545
O5 Na1 Na3 B2 -179.71(13) . 3_545
O14B Na1 Na3 B2 93.8(3) . 3_545
C1 Na1 Na3 B2 -99.6(2) . 3_545
O14 Na1 Na3 B2 72.1(2) . 3_545
Na2 Na1 Na3 B2 137.3(3) . 3_545
O3 Na1 O13B Na3 -84.6(3) 1_545 .
O6 Na1 O13B Na3 -166.3(2) . .
O9 Na1 O13B Na3 63.0(3) 3 .
O13 Na1 O13B Na3 0.1(14) . .
O12 Na1 O13B Na3 0.5(7) . .
O5 Na1 O13B Na3 149.81(14) . .
O14B Na1 O13B Na3 4.4(3) . .
C1 Na1 O13B Na3 177.54(16) . .
O14 Na1 O13B Na3 -10.7(3) . .
Na2 Na1 O13B Na3 17.45(13) . .
O14B Na3 O13B Na1 -5.9(4) . .
O10 Na3 O13B Na1 108.5(5) 3_545 .
O7 Na3 O13B Na1 121.7(3) 3_545 .
O1 Na3 O13B Na1 -127.3(3) 3_545 .
B2 Na3 O13B Na1 123.8(2) 3_545 .
O10 Na3 O14B Na1 -151.40(15) 3_545 .
O13B Na3 O14B Na1 4.7(3) . .
O7 Na3 O14B Na1 -95.9(2) 3_545 .
O1 Na3 O14B Na1 113.26(15) 3_545 .
B2 Na3 O14B Na1 -130.30(14) 3_545 .
O3 Na1 O14B Na3 76.5(2) 1_545 .
O13B Na1 O14B Na3 -4.7(3) . .
O6 Na1 O14B Na3 101.3(8) . .
O9 Na1 O14B Na3 -93.9(2) 3 .
O13 Na1 O14B Na3 -3.6(2) . .
O12 Na1 O14B Na3 173.0(3) . .
O5 Na1 O14B Na3 -148.37(12) . .
C1 Na1 O14B Na3 -168.0(3) . .
O14 Na1 O14B Na3 102.8(7) . .
Na2 Na1 O14B Na3 -27.61(15) . .
Na1 O6 C1 O5 9.7(2) . .
Na1 O6 C1 C2 -169.65(18) . .
B1 O5 C1 O6 174.5(2) . .
Na1 O5 C1 O6 -8.29(19) . .
B1 O5 C1 C2 -6.0(2) . .
Na1 O5 C1 C2 171.19(15) . .
B1 O5 C1 Na1 -177.20(15) . .
O3 Na1 C1 O6 -42.64(14) 1_545 .
O13B Na1 C1 O6 42.8(3) . .
O9 Na1 C1 O6 140.84(13) 3 .
O13 Na1 C1 O6 43.7(3) . .
O12 Na1 C1 O6 -138.73(14) . .
O5 Na1 C1 O6 171.3(2) . .
O14B Na1 C1 O6 -155.9(4) . .
O14 Na1 C1 O6 -118.8(3) . .
Na3 Na1 C1 O6 47.9(3) . .
Na2 Na1 C1 O6 109.8(2) . .
O3 Na1 C1 O5 146.05(11) 1_545 .
O13B Na1 C1 O5 -128.5(3) . .
O6 Na1 C1 O5 -171.3(2) . .
O9 Na1 C1 O5 -30.47(13) 3 .
O13 Na1 C1 O5 -127.6(3) . .
O12 Na1 C1 O5 49.96(11) . .
O14B Na1 C1 O5 32.8(5) . .
O14 Na1 C1 O5 69.9(3) . .
Na3 Na1 C1 O5 -123.4(2) . .
Na2 Na1 C1 O5 -61.6(2) . .
O3 Na1 C1 C2 53.4(12) 1_545 .
O13B Na1 C1 C2 138.9(12) . .
O6 Na1 C1 C2 96.0(12) . .
O9 Na1 C1 C2 -123.1(12) 3 .
O13 Na1 C1 C2 139.7(12) . .
O12 Na1 C1 C2 -42.7(12) . .
O5 Na1 C1 C2 -92.6(12) . .
O14B Na1 C1 C2 -59.9(13) . .
O14 Na1 C1 C2 -22.8(13) . .
Na3 Na1 C1 C2 143.9(11) . .
Na2 Na1 C1 C2 -154.2(11) . .
B1 O4 C2 C3 -118.2(2) . .
B1 O4 C2 C1 4.8(2) . .
O6 C1 C2 O4 -179.6(2) . .
O5 C1 C2 O4 0.9(2) . .
Na1 C1 C2 O4 90.6(12) . .
O6 C1 C2 C3 -56.1(3) . .
O5 C1 C2 C3 124.4(2) . .
Na1 C1 C2 C3 -145.9(11) . .
O4 C2 C3 C4 -135.9(2) . .
C1 C2 C3 C4 106.0(3) . .
O4 C2 C3 C8 46.4(3) . .
C1 C2 C3 C8 -71.8(3) . .
C8 C3 C4 C5 0.2(4) . .
C2 C3 C4 C5 -177.5(2) . .
C3 C4 C5 C6 -0.6(5) . .
C4 C5 C6 C7 0.4(5) . .
C5 C6 C7 C8 0.0(4) . .
C6 C7 C8 C3 -0.3(4) . .
C4 C3 C8 C7 0.2(4) . .
C2 C3 C8 C7 178.0(2) . .
Na1 O12 C9 O11 24.9(3) . .
Na1 O12 C9 C10 -155.28(18) . .
B2 O11 C9 O12 179.3(2) . .
B2 O11 C9 C10 -0.5(2) . .
B2 O10 C10 C11 -105.3(2) . .
Na3 O10 C10 C11 149.05(18) 3_455 .
Na2 O10 C10 C11 127.08(17) 3_455 .
B2 O10 C10 C9 15.8(2) . .
Na3 O10 C10 C9 -89.8(2) 3_455 .
Na2 O10 C10 C9 -111.80(15) 3_455 .
O12 C9 C10 O10 170.7(2) . .
O11 C9 C10 O10 -9.4(2) . .
O12 C9 C10 C11 -67.1(3) . .
O11 C9 C10 C11 112.8(2) . .
O10 C10 C11 C16 17.1(3) . .
C9 C10 C11 C16 -99.4(3) . .
O10 C10 C11 C12 -165.5(2) . .
C9 C10 C11 C12 77.9(3) . .
C16 C11 C12 C13 0.0(5) . .
C10 C11 C12 C13 -177.5(3) . .
C11 C12 C13 C14 0.6(6) . .
C12 C13 C14 C15 -0.7(8) . .
C13 C14 C15 C16 0.2(8) . .
C12 C11 C16 C15 -0.5(5) . .
C10 C11 C16 C15 176.9(4) . .
C14 C15 C16 C11 0.4(7) . .
Na1 O3 C17 O2 123.8(4) 1_565 .
Na1 O3 C17 C18 -55.8(11) 1_565 .
Na1 O3 C17 C18B -59.5(10) 1_565 .
B1 O2 C17 O3 175.4(2) . .
B1 O2 C17 C18 -4.9(8) . .
B1 O2 C17 C18B -1.8(8) . .
O3 C17 C18 C19 -60.2(15) . .
O2 C17 C18 C19 120.1(10) . .
C18B C17 C18 C19 73(20) . .
O3 C17 C18 O1 -177.4(5) . .
O2 C17 C18 O1 2.9(13) . .
C18B C17 C18 O1 -44(19) . .
C18B O1 C18 C19 18(12) . .
B1 O1 C18 C19 -127.4(7) . .
Na2 O1 C18 C19 79.3(10) 3_455 .
Na3 O1 C18 C19 86.5(13) 3_455 .
C18B O1 C18 C17 146(13) . .
B1 O1 C18 C17 0.3(12) . .
Na2 O1 C18 C17 -153.1(7) 3_455 .
Na3 O1 C18 C17 -145.9(5) 3_455 .
C17 C18 C19 C20 116.4(10) . .
O1 C18 C19 C20 -125.3(7) . .
C17 C18 C19 C24 -48.4(14) . .
O1 C18 C19 C24 69.9(10) . .
C24 C19 C20 C21 0.0 . .
C18 C19 C20 C21 -164.3(10) . .
C19 C20 C21 C22 0.0 . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C19 0.0 . .
C20 C19 C24 C23 0.0 . .
C18 C19 C24 C23 165.0(9) . .
B1 O1 C18B C17 5.2(12) . .
C18 O1 C18B C17 -31(12) . .
Na2 O1 C18B C17 -151.1(6) 3_455 .
Na3 O1 C18B C17 -147.5(4) 3_455 .
B1 O1 C18B C19B -107.5(9) . .
C18 O1 C18B C19B -143(13) . .
Na2 O1 C18B C19B 96.2(9) 3_455 .
Na3 O1 C18B C19B 99.7(11) 3_455 .
O3 C17 C18B O1 -179.2(5) . .
O2 C17 C18B O1 -2.0(12) . .
C18 C17 C18B O1 132(20) . .
O3 C17 C18B C19B -53.3(11) . .
O2 C17 C18B C19B 123.8(7) . .
C18 C17 C18B C19B -102(20) . .
O1 C18B C19B C20B -141.6(7) . .
C17 C18B C19B C20B 104.4(7) . .
O1 C18B C19B C24B 31.2(12) . .
C17 C18B C19B C24B -82.9(10) . .
C24B C19B C20B C21B 0.0 . .
C18B C19B C20B C21B 172.6(9) . .
C19B C20B C21B C22B 0.0 . .
C20B C21B C22B C23B 0.0 . .
C21B C22B C23B C24B 0.0 . .
C22B C23B C24B C19B 0.0 . .
C20B C19B C24B C23B 0.0 . .
C18B C19B C24B C23B -172.9(8) . .
Na1 O9 C25 O8 -176.8(2) 3_445 .
Na2 O9 C25 O8 -47.5(3) 3_445 .
Na1 O9 C25 C26 0.5(5) 3_445 .
Na2 O9 C25 C26 129.8(2) 3_445 .
B2 O8 C25 O9 177.6(2) . .
B2 O8 C25 C26 0.0(3) . .
B2 O7 C26 C27 -112.7(2) . .
Na3 O7 C26 C27 131.8(2) 3_455 .
B2 O7 C26 C25 6.1(2) . .
Na3 O7 C26 C25 -109.4(3) 3_455 .
O9 C25 C26 O7 178.7(2) . .
O8 C25 C26 O7 -3.7(3) . .
O9 C25 C26 C27 -59.0(3) . .
O8 C25 C26 C27 118.6(2) . .
O7 C26 C27 C28 -145.5(2) . .
C25 C26 C27 C28 97.9(3) . .
O7 C26 C27 C32 41.3(3) . .
C25 C26 C27 C32 -75.3(3) . .
C32 C27 C28 C29 2.0(4) . .
C26 C27 C28 C29 -171.3(3) . .
C27 C28 C29 C30 -1.5(5) . .
C28 C29 C30 C31 -0.8(5) . .
C29 C30 C31 C32 2.5(4) . .
C30 C31 C32 C27 -2.0(4) . .
C28 C27 C32 C31 -0.3(4) . .
C26 C27 C32 C31 172.9(2) . .
