# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Na3Pr(BO3)2
_database_code_depnum_ccdc_archive 'CCDC 2216652'
loop_
_audit_author_name
_audit_author_address
'Sergey Aksenov'
;Kola Science Centre RAS
Russia
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
#=======================================================================

_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'B2 Na3 O6 Pr1'
_chemical_formula_weight         327.5
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yabc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   6.63360(10)
_cell_length_b                   8.82790(10)
_cell_length_c                   10.2569(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.9385(12)
_cell_angle_gamma                90
_cell_volume                     600.571(16)

_cell_formula_units_Z            4

_cell_measurement_reflns_used    8619
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      33.67
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    3.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             600

_exptl_absorpt_coefficient_mu    8.296
_exptl_crystal_description       'anhedral grain'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_T_max  1

_diffrn_ambient_temperature      296.68
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            10588
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         33.63
_diffrn_reflns_theta_full        31.86
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_r_equivalents  0.0227
_diffrn_reflns_av_uneti/neti     0.0153
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_reduction_process ?

_diffrn_radiation_probe          X-ray



_reflns_number_total             2098
_reflns_number_gt                1979
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_gt          0.0257
_refine_ls_R_factor_all          0.0196
_refine_ls_wR_factor_ref         0.0261
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_goodness_of_fit_gt    1.70
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2098
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0469
_refine_ls_shift/su_mean         0.0023
_refine_diff_density_max         1.86
_refine_diff_density_min         -1.90
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       2250(70)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pr -0.2180 2.8214 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.838887(17) 0.386632(13) 0.354362(10) Uani 0.00657(5) 4 1 d . . .
Na1 Na 0.02142(16) 0.19000(12) 0.10342(9) Uani 0.0154(3) 4 1 d . . .
Na2 Na 0.02514(16) 0.76302(12) 0.34215(9) Uani 0.0156(3) 4 1 d . . .
Na3 Na 0.2230(3) 0.56403(18) 0.10690(14) Uani 0.0552(6) 4 1 d . . .
O1 O -0.2398(3) 0.63607(18) 0.24663(16) Uani 0.0113(5) 4 1 d . . .
O2 O 0.1944(3) 0.8480(2) 0.51846(17) Uani 0.0203(6) 4 1 d . . .
O3 O 0.1872(3) 0.5811(2) -0.11576(17) Uani 0.0204(6) 4 1 d . . .
O4 O 0.1728(3) 0.2902(2) 0.29524(17) Uani 0.0143(5) 4 1 d . . .
O5 O 0.4830(3) 0.3992(2) 0.3684(2) Uani 0.0195(6) 4 1 d . . .
O6 O 0.1667(3) 0.5191(2) 0.41552(16) Uani 0.0118(5) 4 1 d . . .
B1 B 0.2790(5) 0.4021(3) 0.3611(3) Uani 0.0090(7) 4 1 d . . .
B2 B 0.2553(4) 0.9332(3) 0.6245(2) Uani 0.0105(7) 4 1 d . . .



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr1 Na1 . 1_655 3.3476(10) ?
Pr1 Na1 . 2_555 3.6203(11) ?
Pr1 Na1 . 4_555 3.4051(10) ?
Pr1 Na2 . 1_655 3.5480(11) ?
Pr1 Na2 . 2_545 3.3053(10) ?
Pr1 Na2 . 3_666 3.4867(10) ?
Pr1 O2 . 3_666 2.4601(19) ?
Pr1 O3 . 3_665 2.4671(18) ?
Pr1 O4 . 1_655 2.4583(17) ?
Pr1 O5 . . 2.370(2) ?
Pr1 O6 . 3_666 2.5035(16) ?
Na1 Na1 . 3_555 3.9768(15) ?
Na1 Na2 . 2_445 3.7335(15) ?
Na1 Na2 . 2_545 3.1177(15) ?
Na1 Na3 . . 3.562(2) ?
Na1 Na3 . 2_545 3.5741(19) ?
Na1 Na3 . 3_565 3.447(2) ?
Na1 O4 . . 2.366(2) ?
Na2 Na3 . . 3.2763(19) ?
Na2 Na3 . 2_555 3.178(2) ?
Na2 Na3 . 4_465 3.728(2) ?
Na2 O1 . . 2.291(2) ?
Na2 O2 . . 2.242(2) ?
Na2 B1 . 2_555 2.762(3) ?
Na3 Na3 . 3_565 3.825(3) ?
Na3 O2 . 2_545 2.369(3) ?
Na3 O3 . . 2.297(2) ?
Na3 O4 . 2_555 2.335(2) ?
Na3 B2 . 2_545 2.646(3) ?
O1 B2 . 4_464 1.394(3) ?
O2 B2 . . 1.377(3) ?
O3 B2 . 2_545 1.364(3) ?
O4 B1 . . 1.383(3) ?
O5 B1 . . 1.355(4) ?
O6 B1 . . 1.395(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Na1 Pr1 Na1 1_655 . 2_555 136.33(2) ?
Na1 Pr1 Na1 1_655 . 4_555 135.21(3) ?
Na1 Pr1 Na2 1_655 . 1_655 109.14(2) ?
Na1 Pr1 Na2 1_655 . 2_545 68.27(3) ?
Na1 Pr1 Na2 1_655 . 3_666 113.48(2) ?
Na1 Pr1 O2 1_655 . 3_666 90.45(5) ?
Na1 Pr1 O3 1_655 . 3_665 46.97(5) ?
Na1 Pr1 O4 1_655 . 1_655 44.93(4) ?
Na1 Pr1 O5 1_655 . . 116.36(6) ?
Na1 Pr1 O6 1_655 . 3_666 155.28(4) ?
Na1 Pr1 Na1 2_555 . 4_555 68.87(2) ?
Na1 Pr1 Na2 2_555 . 1_655 62.77(2) ?
Na1 Pr1 Na2 2_555 . 2_545 80.79(2) ?
Na1 Pr1 Na2 2_555 . 3_666 109.58(2) ?
Na1 Pr1 O2 2_555 . 3_666 119.62(5) ?
Na1 Pr1 O3 2_555 . 3_665 89.85(5) ?
Na1 Pr1 O4 2_555 . 1_655 152.25(5) ?
Na1 Pr1 O5 2_555 . . 45.40(5) ?
Na1 Pr1 O6 2_555 . 3_666 67.75(4) ?
Na1 Pr1 Na2 4_555 . 1_655 115.63(2) ?
Na1 Pr1 Na2 4_555 . 2_545 86.40(2) ?
Na1 Pr1 Na2 4_555 . 3_666 53.78(2) ?
Na1 Pr1 O2 4_555 . 3_666 51.16(5) ?
Na1 Pr1 O3 4_555 . 3_665 137.14(6) ?
Na1 Pr1 O4 4_555 . 1_655 133.41(5) ?
Na1 Pr1 O5 4_555 . . 48.32(6) ?
Na1 Pr1 O6 4_555 . 3_666 48.68(4) ?
Na2 Pr1 Na2 1_655 . 2_545 122.62(2) ?
Na2 Pr1 Na2 1_655 . 3_666 107.53(2) ?
Na2 Pr1 O2 1_655 . 3_666 147.33(5) ?
Na2 Pr1 O3 1_655 . 3_665 82.85(5) ?
Na2 Pr1 O4 1_655 . 1_655 89.99(5) ?
Na2 Pr1 O5 1_655 . . 107.82(5) ?
Na2 Pr1 O6 1_655 . 3_666 74.49(4) ?
Na2 Pr1 Na2 2_545 . 3_666 126.52(3) ?
Na2 Pr1 O2 2_545 . 3_666 88.52(5) ?
Na2 Pr1 O3 2_545 . 3_665 52.74(5) ?
Na2 Pr1 O4 2_545 . 1_655 112.81(5) ?
Na2 Pr1 O5 2_545 . . 48.23(6) ?
Na2 Pr1 O6 2_545 . 3_666 131.50(4) ?
Na2 Pr1 O2 3_666 . 3_666 39.80(5) ?
Na2 Pr1 O3 3_666 . 3_665 160.45(5) ?
Na2 Pr1 O4 3_666 . 1_655 82.42(4) ?
Na2 Pr1 O5 3_666 . . 101.95(6) ?
Na2 Pr1 O6 3_666 . 3_666 44.91(4) ?
O2 Pr1 O3 3_666 . 3_665 128.16(6) ?
O2 Pr1 O4 3_666 . 1_655 85.90(7) ?
O2 Pr1 O5 3_666 . . 84.79(7) ?
O2 Pr1 O6 3_666 . 3_666 77.12(6) ?
O3 Pr1 O4 3_665 . 1_655 81.03(7) ?
O3 Pr1 O5 3_665 . . 90.05(8) ?
O3 Pr1 O6 3_665 . 3_666 153.50(6) ?
O4 Pr1 O5 1_655 . . 159.02(7) ?
O4 Pr1 O6 1_655 . 3_666 112.03(6) ?
O5 Pr1 O6 . . 3_666 84.09(7) ?
Pr1 Na1 Pr1 1_455 . 2_545 92.51(2) ?
Pr1 Na1 Pr1 1_455 . 4_454 156.32(4) ?
Pr1 Na1 Na1 1_455 . 3_555 145.49(4) ?
Pr1 Na1 Na2 1_455 . 2_445 55.33(2) ?
Pr1 Na1 Na2 1_455 . 2_545 96.61(3) ?
Pr1 Na1 Na3 1_455 . . 69.64(3) ?
Pr1 Na1 Na3 1_455 . 2_545 72.23(3) ?
Pr1 Na1 Na3 1_455 . 3_565 88.98(4) ?
Pr1 Na1 O4 1_455 . . 47.21(5) ?
Pr1 Na1 Pr1 2_545 . 4_454 111.13(3) ?
Pr1 Na1 Na1 2_545 . 3_555 53.01(2) ?
Pr1 Na1 Na2 2_545 . 2_445 57.67(2) ?
Pr1 Na1 Na2 2_545 . 2_545 140.22(4) ?
Pr1 Na1 Na3 2_545 . . 158.89(5) ?
Pr1 Na1 Na3 2_545 . 2_545 88.60(4) ?
Pr1 Na1 Na3 2_545 . 3_565 103.66(4) ?
Pr1 Na1 O4 2_545 . . 116.70(6) ?
Pr1 Na1 Na1 4_454 . 3_555 58.12(2) ?
Pr1 Na1 Na2 4_454 . 2_445 139.51(3) ?
Pr1 Na1 Na2 4_454 . 2_545 64.45(3) ?
Pr1 Na1 Na3 4_454 . . 87.42(4) ?
Pr1 Na1 Na3 4_454 . 2_545 105.73(4) ?
Pr1 Na1 Na3 4_454 . 3_565 86.90(4) ?
Pr1 Na1 O4 4_454 . . 116.03(6) ?
Na1 Na1 Na2 3_555 . 2_445 99.46(3) ?
Na1 Na1 Na2 3_555 . 2_545 109.28(4) ?
Na1 Na1 Na3 3_555 . . 144.17(4) ?
Na1 Na1 Na3 3_555 . 2_545 102.11(4) ?
Na1 Na1 Na3 3_555 . 3_565 99.71(4) ?
Na1 Na1 O4 3_555 . . 141.70(6) ?
Na2 Na1 Na2 2_445 . 2_545 150.92(4) ?
Na2 Na1 Na3 2_445 . . 101.76(5) ?
Na2 Na1 Na3 2_445 . 2_545 112.21(4) ?
Na2 Na1 Na3 2_445 . 3_565 62.41(4) ?
Na2 Na1 O4 2_445 . . 102.19(5) ?
Na2 Na1 Na3 2_545 . . 56.33(4) ?
Na2 Na1 Na3 2_545 . 2_545 58.15(4) ?
Na2 Na1 Na3 2_545 . 3_565 115.11(5) ?
Na2 Na1 O4 2_545 . . 51.58(5) ?
Na3 Na1 Na3 . . 2_545 96.15(5) ?
Na3 Na1 Na3 . . 3_565 66.11(5) ?
Na3 Na1 O4 . . . 59.39(6) ?
Na3 Na1 Na3 2_545 . 3_565 158.14(5) ?
Na3 Na1 O4 2_545 . . 40.18(5) ?
Na3 Na1 O4 3_565 . . 118.28(6) ?
Pr1 Na2 Pr1 1_455 . 2_555 94.55(3) ?
Pr1 Na2 Pr1 1_455 . 3_666 72.47(2) ?
Pr1 Na2 Na1 1_455 . 2_455 59.56(2) ?
Pr1 Na2 Na1 1_455 . 2_555 97.79(3) ?
Pr1 Na2 Na3 1_455 . . 70.60(4) ?
Pr1 Na2 Na3 1_455 . 2_555 163.71(5) ?
Pr1 Na2 Na3 1_455 . 4_465 99.56(4) ?
Pr1 Na2 O1 1_455 . . 44.91(4) ?
Pr1 Na2 O2 1_455 . . 117.07(6) ?
Pr1 Na2 B1 1_455 . 2_555 127.69(6) ?
Pr1 Na2 Pr1 2_555 . 3_666 147.70(3) ?
Pr1 Na2 Na1 2_555 . 2_455 56.40(2) ?
Pr1 Na2 Na1 2_555 . 2_555 150.52(4) ?
Pr1 Na2 Na3 2_555 . . 91.46(4) ?
Pr1 Na2 Na3 2_555 . 2_555 101.60(4) ?
Pr1 Na2 Na3 2_555 . 4_465 85.00(4) ?
Pr1 Na2 O1 2_555 . . 49.69(4) ?
Pr1 Na2 O2 2_555 . . 137.10(7) ?
Pr1 Na2 B1 2_555 . 2_555 74.99(7) ?
Pr1 Na2 Na1 3_666 . 2_455 92.22(3) ?
Pr1 Na2 Na1 3_666 . 2_555 61.77(3) ?
Pr1 Na2 Na3 3_666 . . 110.70(4) ?
Pr1 Na2 Na3 3_666 . 2_555 92.43(4) ?
Pr1 Na2 Na3 3_666 . 4_465 68.85(3) ?
Pr1 Na2 O1 3_666 . . 112.45(5) ?
Pr1 Na2 O2 3_666 . . 44.60(5) ?
Pr1 Na2 B1 3_666 . 2_555 136.40(7) ?
Na1 Na2 Na1 2_455 . 2_555 150.92(4) ?
Na1 Na2 Na3 2_455 . . 114.79(5) ?
Na1 Na2 Na3 2_455 . 2_555 128.98(5) ?
Na1 Na2 Na3 2_455 . 4_465 55.03(4) ?
Na1 Na2 O1 2_455 . . 40.48(5) ?
Na1 Na2 O2 2_455 . . 114.33(7) ?
Na1 Na2 B1 2_455 . 2_555 131.27(7) ?
Na1 Na2 Na3 2_555 . . 67.92(5) ?
Na1 Na2 Na3 2_555 . 2_555 68.92(5) ?
Na1 Na2 Na3 2_555 . 4_465 118.87(4) ?
Na1 Na2 O1 2_555 . . 134.96(6) ?
Na1 Na2 O2 2_555 . . 57.03(6) ?
Na1 Na2 B1 2_555 . 2_555 76.27(7) ?
Na3 Na2 Na3 . . 2_555 110.71(6) ?
Na3 Na2 Na3 . . 4_465 169.29(6) ?
Na3 Na2 O1 . . . 74.72(6) ?
Na3 Na2 O2 . . . 124.89(8) ?
Na3 Na2 B1 . . 2_555 58.90(6) ?
Na3 Na2 Na3 2_555 . 4_465 79.94(5) ?
Na3 Na2 O1 2_555 . . 151.29(7) ?
Na3 Na2 O2 2_555 . . 48.12(6) ?
Na3 Na2 B1 2_555 . 2_555 59.99(6) ?
Na3 Na2 O1 4_465 . . 95.39(6) ?
Na3 Na2 O2 4_465 . . 62.85(7) ?
Na3 Na2 B1 4_465 . 2_555 129.25(7) ?
O1 Na2 O2 . . . 151.54(8) ?
O1 Na2 B1 . . 2_555 105.18(8) ?
O2 Na2 B1 . . 2_555 102.96(9) ?
Na1 Na3 Na1 . . 2_555 118.01(5) ?
Na1 Na3 Na1 . . 3_565 113.89(6) ?
Na1 Na3 Na2 . . . 110.46(6) ?
Na1 Na3 Na2 . . 2_545 54.75(4) ?
Na1 Na3 Na2 . . 4_564 125.34(5) ?
Na1 Na3 Na3 . . 3_565 55.50(4) ?
Na1 Na3 O2 . . 2_545 48.59(6) ?
Na1 Na3 O3 . . . 91.03(7) ?
Na1 Na3 O4 . . 2_555 154.90(7) ?
Na1 Na3 B2 . . 2_545 67.19(7) ?
Na1 Na3 Na1 2_555 . 3_565 122.42(5) ?
Na1 Na3 Na2 2_555 . . 53.93(3) ?
Na1 Na3 Na2 2_555 . 2_545 83.25(5) ?
Na1 Na3 Na2 2_555 . 4_564 102.99(6) ?
Na1 Na3 Na3 2_555 . 3_565 157.02(7) ?
Na1 Na3 O2 2_555 . 2_545 126.22(9) ?
Na1 Na3 O3 2_555 . . 147.78(9) ?
Na1 Na3 O4 2_555 . 2_555 40.83(5) ?
Na1 Na3 B2 2_555 . 2_545 148.16(10) ?
Na1 Na3 Na2 3_565 . . 86.17(5) ?
Na1 Na3 Na2 3_565 . 2_545 150.50(5) ?
Na1 Na3 Na2 3_565 . 4_564 62.56(3) ?
Na1 Na3 Na3 3_565 . 3_565 58.39(4) ?
Na1 Na3 O2 3_565 . 2_545 106.13(7) ?
Na1 Na3 O3 3_565 . . 45.31(6) ?
Na1 Na3 O4 3_565 . 2_555 82.13(7) ?
Na1 Na3 B2 3_565 . 2_545 75.26(7) ?
Na2 Na3 Na2 . . 2_545 122.90(5) ?
Na2 Na3 Na2 . . 4_564 122.92(5) ?
Na2 Na3 Na3 . . 3_565 105.39(7) ?
Na2 Na3 O2 . . 2_545 158.48(9) ?
Na2 Na3 O3 . . . 131.37(9) ?
Na2 Na3 O4 . . 2_555 49.01(6) ?
Na2 Na3 B2 . . 2_545 157.39(10) ?
Na2 Na3 Na2 2_545 . 4_564 100.06(6) ?
Na2 Na3 Na3 2_545 . 3_565 104.29(5) ?
Na2 Na3 O2 2_545 . 2_545 44.81(6) ?
Na2 Na3 O3 2_545 . . 105.29(8) ?
Na2 Na3 O4 2_545 . 2_555 119.57(9) ?
Na2 Na3 B2 2_545 . 2_545 75.30(7) ?
Na2 Na3 Na3 4_564 . 3_565 97.09(4) ?
Na2 Na3 O2 4_564 . 2_545 78.60(7) ?
Na2 Na3 O3 4_564 . . 45.34(7) ?
Na2 Na3 O4 4_564 . 2_555 78.70(7) ?
Na2 Na3 B2 4_564 . 2_545 59.17(7) ?
Na3 Na3 O2 3_565 . 2_545 68.56(7) ?
Na3 Na3 O3 3_565 . . 51.89(7) ?
Na3 Na3 O4 3_565 . 2_555 136.06(9) ?
Na3 Na3 B2 3_565 . 2_545 53.81(7) ?
O2 Na3 O3 2_545 . . 62.23(8) ?
O2 Na3 O4 2_545 . 2_555 148.47(12) ?
O2 Na3 B2 2_545 . 2_545 31.26(8) ?
O3 Na3 O4 . . 2_555 113.36(9) ?
O3 Na3 B2 . . 2_545 31.02(8) ?
O4 Na3 B2 2_555 . 2_545 137.65(10) ?
Na2 O1 B2 . . 4_464 127.26(16) ?
Pr1 O2 Na2 3_666 . . 95.60(8) ?
Pr1 O2 Na3 3_666 . 2_555 171.58(12) ?
Pr1 O2 B2 3_666 . . 93.93(14) ?
Na2 O2 Na3 . . 2_555 87.07(8) ?
Na2 O2 B2 . . . 162.95(18) ?
Na3 O2 B2 2_555 . . 85.53(15) ?
Pr1 O3 Na3 3_665 . . 176.55(11) ?
Pr1 O3 B2 3_665 . 2_545 93.48(14) ?
Na3 O3 B2 . . 2_545 88.75(14) ?
Pr1 O4 Na1 1_455 . . 87.86(6) ?
Pr1 O4 Na3 1_455 . 2_545 116.85(9) ?
Pr1 O4 B1 1_455 . . 94.93(15) ?
Na1 O4 Na3 . . 2_545 98.99(8) ?
Na1 O4 B1 . . . 151.54(16) ?
Na3 O4 B1 2_545 . . 104.84(15) ?
Pr1 O5 B1 . . . 173.18(19) ?
Pr1 O6 B1 3_666 . . 129.76(15) ?
Na2 B1 O4 2_545 . . 63.64(13) ?
Na2 B1 O5 2_545 . . 63.33(14) ?
Na2 B1 O6 2_545 . . 153.10(17) ?
O4 B1 O5 . . . 120.9(2) ?
O4 B1 O6 . . . 117.0(2) ?
O5 B1 O6 . . . 122.1(2) ?
Na3 B2 O1 2_555 . 4_565 175.53(19) ?
Na3 B2 O2 2_555 . . 63.21(13) ?
Na3 B2 O3 2_555 . 2_555 60.24(12) ?
O1 B2 O2 4_565 . . 118.2(2) ?
O1 B2 O3 4_565 . 2_555 118.5(2) ?
O2 B2 O3 . . 2_555 123.3(2) ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na3Gd(BO3)2
_database_code_depnum_ccdc_archive 'CCDC 2216653'
loop_
_audit_author_name
_audit_author_address
'Sergey Aksenov'
;Kola Science Centre RAS
Russia
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
#=======================================================================


_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'B2 Gd1 Na3 O6'
_chemical_formula_weight         343.8
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yabc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   6.52470(10)
_cell_length_b                   8.73090(10)
_cell_length_c                   10.14470(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.8656(11)
_cell_angle_gamma                90
_cell_volume                     577.842(12)

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9040
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      33.66
_cell_measurement_temperature    293

_exptl_crystal_density_diffrn    3.9523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             620

_exptl_absorpt_coefficient_mu    11.668
_exptl_crystal_description       'anhedral grain'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_T_max  1

_diffrn_ambient_temperature      294.7
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            10875
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         33.46
_diffrn_reflns_theta_full        31.63
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_r_equivalents  0.0246
_diffrn_reflns_av_uneti/neti     0.0153
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_reduction_process ?

_diffrn_radiation_probe          X-ray

_refine_special_details          
; ?
;

_reflns_number_total             2006
_reflns_number_gt                1884
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_gt          0.0217
_refine_ls_R_factor_all          0.0169
_refine_ls_wR_factor_ref         0.0223
_refine_ls_goodness_of_fit_ref   1.44
_refine_ls_goodness_of_fit_gt    1.45
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2006
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0400
_refine_ls_shift/su_mean         0.0094
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       1930(50)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Gd -0.1653 3.9035 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.841989(15) 0.386678(12) 0.353194(10) Uani 0.00626(4) 4 1 d . . .
Na1 Na 0.02149(15) 0.18801(11) 0.10149(9) Uani 0.0121(3) 4 1 d . . .
Na2 Na 0.02151(15) 0.76364(12) 0.34531(10) Uani 0.0155(3) 4 1 d . . .
Na3 Na 0.2169(3) 0.55993(16) 0.10642(12) Uani 0.0396(5) 4 1 d . . .
O1 O -0.2429(3) 0.63695(17) 0.25258(16) Uani 0.0103(5) 4 1 d . . .
O2 O 0.1919(3) 0.8431(2) 0.52248(17) Uani 0.0172(5) 4 1 d . . .
O3 O 0.1788(3) 0.5778(2) -0.11853(17) Uani 0.0169(5) 4 1 d . . .
O4 O 0.1714(3) 0.2886(2) 0.29480(18) Uani 0.0150(5) 4 1 d . . .
O5 O 0.4884(3) 0.3965(2) 0.3686(2) Uani 0.0148(5) 4 1 d . . .
O6 O 0.1665(3) 0.51593(19) 0.42013(16) Uani 0.0116(4) 4 1 d . . .
B1 B 0.2812(5) 0.4000(3) 0.3629(3) Uani 0.0083(7) 4 1 d . . .
B2 B 0.2550(4) 0.9294(3) 0.6285(2) Uani 0.0106(6) 4 1 d . . .



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Gd1 Na1 . 1_655 3.3153(10) ?
Gd1 Na1 . 2_555 3.5764(10) ?
Gd1 Na1 . 4_555 3.3618(10) ?
Gd1 Na2 . 1_655 3.4948(10) ?
Gd1 Na2 . 2_545 3.2695(10) ?
Gd1 Na2 . 3_666 3.4334(10) ?
Gd1 Na3 . 1_655 3.8371(15) ?
Gd1 O2 . 3_666 2.3817(18) ?
Gd1 O5 . . 2.316(2) ?
Na1 Na1 . 3_555 3.8831(14) ?
Na1 Na2 . 2_445 3.6520(14) ?
Na1 Na2 . 2_545 3.0935(14) ?
Na1 Na3 . . 3.4886(17) ?
Na1 Na3 . 2_545 3.5765(17) ?
Na1 Na3 . 3_565 3.4077(17) ?
Na1 O1 . 2_445 2.4035(19) ?
Na1 O3 . 3_565 2.434(2) ?
Na1 O4 . . 2.348(2) ?
Na1 B1 . 2_545 2.845(3) ?
Na2 Na3 . . 3.2795(17) ?
Na2 Na3 . 2_555 3.1336(18) ?
Na2 Na3 . 4_465 3.6741(18) ?
Na2 O1 . . 2.2439(19) ?
Na2 O2 . . 2.211(2) ?
Na2 B1 . 2_555 2.760(3) ?
Na3 Na3 . 3_565 3.686(2) ?
Na3 O2 . 2_545 2.381(2) ?
Na3 O3 . . 2.297(2) ?
Na3 O4 . 2_555 2.345(2) ?
Na3 B2 . 2_545 2.650(3) ?
O1 B2 . 4_464 1.386(3) ?
O2 B2 . . 1.371(3) ?
O3 B2 . 2_545 1.370(3) ?
O4 B1 . . 1.387(3) ?
O5 B1 . . 1.353(4) ?
O6 B1 . . 1.391(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Na1 Gd1 Na1 1_655 . 2_555 136.60(2) ?
Na1 Gd1 Na1 1_655 . 4_555 134.96(2) ?
Na1 Gd1 Na2 1_655 . 1_655 110.65(2) ?
Na1 Gd1 Na2 1_655 . 2_545 67.36(2) ?
Na1 Gd1 Na2 1_655 . 3_666 113.34(2) ?
Na1 Gd1 Na3 1_655 . 1_655 57.83(3) ?
Na1 Gd1 O2 1_655 . 3_666 90.22(5) ?
Na1 Gd1 O5 1_655 . . 115.80(5) ?
Na1 Gd1 Na1 2_555 . 4_555 67.99(2) ?
Na1 Gd1 Na2 2_555 . 1_655 62.18(2) ?
Na1 Gd1 Na2 2_555 . 2_545 81.06(2) ?
Na1 Gd1 Na2 2_555 . 3_666 109.29(2) ?
Na1 Gd1 Na3 2_555 . 1_655 102.97(3) ?
Na1 Gd1 O2 2_555 . 3_666 118.98(5) ?
Na1 Gd1 O5 2_555 . . 45.66(5) ?
Na1 Gd1 Na2 4_555 . 1_655 114.35(2) ?
Na1 Gd1 Na2 4_555 . 2_545 86.80(2) ?
Na1 Gd1 Na2 4_555 . 3_666 54.15(2) ?
Na1 Gd1 Na3 4_555 . 1_655 167.20(3) ?
Na1 Gd1 O2 4_555 . 3_666 51.40(5) ?
Na1 Gd1 O5 4_555 . . 47.55(5) ?
Na2 Gd1 Na2 1_655 . 2_545 122.38(2) ?
Na2 Gd1 Na2 1_655 . 3_666 107.33(2) ?
Na2 Gd1 Na3 1_655 . 1_655 52.89(3) ?
Na2 Gd1 O2 1_655 . 3_666 147.05(5) ?
Na2 Gd1 O5 1_655 . . 107.54(5) ?
Na2 Gd1 Na2 2_545 . 3_666 126.80(2) ?
Na2 Gd1 Na3 2_545 . 1_655 101.03(3) ?
Na2 Gd1 O2 2_545 . 3_666 88.69(5) ?
Na2 Gd1 O5 2_545 . . 48.68(5) ?
Na2 Gd1 Na3 3_666 . 1_655 124.93(3) ?
Na2 Gd1 O2 3_666 . 3_666 39.75(5) ?
Na2 Gd1 O5 3_666 . . 101.49(5) ?
Na3 Gd1 O2 1_655 . 3_666 137.97(5) ?
Na3 Gd1 O5 1_655 . . 132.45(5) ?
O2 Gd1 O5 3_666 . . 83.96(7) ?
Gd1 Na1 Gd1 1_455 . 2_545 92.48(2) ?
Gd1 Na1 Gd1 1_455 . 4_454 155.44(3) ?
Gd1 Na1 Na1 1_455 . 3_555 145.82(3) ?
Gd1 Na1 Na2 1_455 . 2_445 55.72(2) ?
Gd1 Na1 Na2 1_455 . 2_545 96.01(3) ?
Gd1 Na1 Na3 1_455 . . 68.61(3) ?
Gd1 Na1 Na3 1_455 . 2_545 72.25(3) ?
Gd1 Na1 Na3 1_455 . 3_565 88.60(3) ?
Gd1 Na1 O1 1_455 . 2_445 48.95(4) ?
Gd1 Na1 O3 1_455 . 3_565 46.33(4) ?
Gd1 Na1 O4 1_455 . . 46.27(4) ?
Gd1 Na1 B1 1_455 . 2_545 121.95(6) ?
Gd1 Na1 Gd1 2_545 . 4_454 112.01(3) ?
Gd1 Na1 Na1 2_545 . 3_555 53.38(2) ?
Gd1 Na1 Na2 2_545 . 2_445 57.81(2) ?
Gd1 Na1 Na2 2_545 . 2_545 140.71(4) ?
Gd1 Na1 Na3 2_545 . . 157.79(4) ?
Gd1 Na1 Na3 2_545 . 2_545 88.43(3) ?
Gd1 Na1 Na3 2_545 . 3_565 104.91(4) ?
Gd1 Na1 O1 2_545 . 2_445 43.54(4) ?
Gd1 Na1 O3 2_545 . 3_565 104.55(6) ?
Gd1 Na1 O4 2_545 . . 115.87(5) ?
Gd1 Na1 B1 2_545 . 2_545 68.48(6) ?
Gd1 Na1 Na1 4_454 . 3_555 58.63(2) ?
Gd1 Na1 Na2 4_454 . 2_445 139.61(3) ?
Gd1 Na1 Na2 4_454 . 2_545 64.11(3) ?
Gd1 Na1 Na3 4_454 . . 87.71(3) ?
Gd1 Na1 Na3 4_454 . 2_545 105.40(4) ?
Gd1 Na1 Na3 4_454 . 3_565 86.83(3) ?
Gd1 Na1 O1 4_454 . 2_445 155.56(5) ?
Gd1 Na1 O3 4_454 . 3_565 123.83(5) ?
Gd1 Na1 O4 4_454 . . 116.25(5) ?
Gd1 Na1 B1 4_454 . 2_545 68.79(6) ?
Na1 Na1 Na2 3_555 . 2_445 99.72(3) ?
Na1 Na1 Na2 3_555 . 2_545 109.55(4) ?
Na1 Na1 Na3 3_555 . . 144.88(4) ?
Na1 Na1 Na3 3_555 . 2_545 101.81(3) ?
Na1 Na1 Na3 3_555 . 3_565 100.90(3) ?
Na1 Na1 O1 3_555 . 2_445 96.93(5) ?
Na1 Na1 O3 3_555 . 3_565 135.51(6) ?
Na1 Na1 O4 3_555 . . 141.70(6) ?
Na1 Na1 B1 3_555 . 2_545 49.38(6) ?
Na2 Na1 Na2 2_445 . 2_545 150.49(4) ?
Na2 Na1 Na3 2_445 . . 100.64(4) ?
Na2 Na1 Na3 2_445 . 2_545 112.71(4) ?
Na2 Na1 Na3 2_445 . 3_565 62.61(4) ?
Na2 Na1 O1 2_445 . 2_445 36.68(4) ?
Na2 Na1 O3 2_445 . 3_565 46.74(5) ?
Na2 Na1 O4 2_445 . . 101.63(5) ?
Na2 Na1 B1 2_445 . 2_545 125.39(7) ?
Na2 Na1 Na3 2_545 . . 56.48(4) ?
Na2 Na1 Na3 2_545 . 2_545 58.37(4) ?
Na2 Na1 Na3 2_545 . 3_565 113.57(4) ?
Na2 Na1 O1 2_545 . 2_445 131.93(6) ?
Na2 Na1 O3 2_545 . 3_565 108.98(6) ?
Na2 Na1 O4 2_545 . . 52.15(5) ?
Na2 Na1 B1 2_545 . 2_545 74.55(6) ?
Na3 Na1 Na3 . . 2_545 96.28(4) ?
Na3 Na1 Na3 . . 3_565 64.60(4) ?
Na3 Na1 O1 . . 2_445 116.32(5) ?
Na3 Na1 O3 . . 3_565 54.09(6) ?
Na3 Na1 O4 . . . 59.50(5) ?
Na3 Na1 B1 . . 2_545 131.01(7) ?
Na3 Na1 Na3 2_545 . 3_565 157.28(4) ?
Na3 Na1 O1 2_545 . 2_445 77.74(5) ?
Na3 Na1 O3 2_545 . 3_565 116.99(6) ?
Na3 Na1 O4 2_545 . . 40.32(5) ?
Na3 Na1 B1 2_545 . 2_545 53.79(6) ?
Na3 Na1 O1 3_565 . 2_445 99.13(6) ?
Na3 Na1 O3 3_565 . 3_565 42.35(5) ?
Na3 Na1 O4 3_565 . . 117.11(6) ?
Na3 Na1 B1 3_565 . 2_545 148.28(7) ?
O1 Na1 O3 2_445 . 3_565 72.56(6) ?
O1 Na1 O4 2_445 . . 82.20(6) ?
O1 Na1 B1 2_445 . 2_545 95.91(7) ?
O3 Na1 O4 3_565 . . 81.01(7) ?
O3 Na1 B1 3_565 . 2_545 167.34(8) ?
O4 Na1 B1 . . 2_545 92.45(8) ?
Gd1 Na2 Gd1 1_455 . 2_555 94.78(3) ?
Gd1 Na2 Gd1 1_455 . 3_666 72.67(2) ?
Gd1 Na2 Na1 1_455 . 2_455 60.01(2) ?
Gd1 Na2 Na1 1_455 . 2_555 96.75(3) ?
Gd1 Na2 Na3 1_455 . . 68.92(3) ?
Gd1 Na2 Na3 1_455 . 2_555 162.90(4) ?
Gd1 Na2 Na3 1_455 . 4_465 101.14(3) ?
Gd1 Na2 O1 1_455 . . 44.73(4) ?
Gd1 Na2 O2 1_455 . . 116.20(6) ?
Gd1 Na2 B1 1_455 . 2_555 125.73(6) ?
Gd1 Na2 Gd1 2_555 . 3_666 148.24(3) ?
Gd1 Na2 Na1 2_555 . 2_455 56.92(2) ?
Gd1 Na2 Na1 2_555 . 2_555 149.99(4) ?
Gd1 Na2 Na3 2_555 . . 90.54(4) ?
Gd1 Na2 Na3 2_555 . 2_555 102.32(4) ?
Gd1 Na2 Na3 2_555 . 4_465 84.90(3) ?
Gd1 Na2 O1 2_555 . . 50.05(4) ?
Gd1 Na2 O2 2_555 . . 138.49(6) ?
Gd1 Na2 B1 2_555 . 2_555 74.29(6) ?
Gd1 Na2 Na1 3_666 . 2_455 92.20(3) ?
Gd1 Na2 Na1 3_666 . 2_555 61.74(2) ?
Gd1 Na2 Na3 3_666 . . 110.64(4) ?
Gd1 Na2 Na3 3_666 . 2_555 92.46(3) ?
Gd1 Na2 Na3 3_666 . 4_465 69.75(3) ?
Gd1 Na2 O1 3_666 . . 111.87(5) ?
Gd1 Na2 O2 3_666 . . 43.55(5) ?
Gd1 Na2 B1 3_666 . 2_555 136.80(7) ?
Na1 Na2 Na1 2_455 . 2_555 150.49(4) ?
Na1 Na2 Na3 2_455 . . 113.57(4) ?
Na1 Na2 Na3 2_455 . 2_555 130.81(5) ?
Na1 Na2 Na3 2_455 . 4_465 55.44(3) ?
Na1 Na2 O1 2_455 . . 39.78(5) ?
Na1 Na2 O2 2_455 . . 114.44(6) ?
Na1 Na2 B1 2_455 . 2_555 130.97(7) ?
Na1 Na2 Na3 2_555 . . 68.21(4) ?
Na1 Na2 Na3 2_555 . 2_555 68.14(4) ?
Na1 Na2 Na3 2_555 . 4_465 119.62(4) ?
Na1 Na2 O1 2_555 . . 134.49(6) ?
Na1 Na2 O2 2_555 . . 56.88(6) ?
Na1 Na2 B1 2_555 . 2_555 76.48(7) ?
Na3 Na2 Na3 . . 2_555 110.26(5) ?
Na3 Na2 Na3 . . 4_465 168.73(5) ?
Na3 Na2 O1 . . . 74.20(6) ?
Na3 Na2 O2 . . . 125.07(7) ?
Na3 Na2 B1 . . 2_555 58.49(6) ?
Na3 Na2 Na3 2_555 . 4_465 80.83(4) ?
Na3 Na2 O1 2_555 . . 152.36(6) ?
Na3 Na2 O2 2_555 . . 49.30(6) ?
Na3 Na2 B1 2_555 . 2_555 60.29(6) ?
Na3 Na2 O1 4_465 . . 95.06(6) ?
Na3 Na2 O2 4_465 . . 63.46(6) ?
Na3 Na2 B1 4_465 . 2_555 129.39(7) ?
O1 Na2 O2 . . . 150.40(8) ?
O1 Na2 B1 . . 2_555 104.84(8) ?
O2 Na2 B1 . . 2_555 104.61(8) ?
Gd1 Na3 Na1 1_455 . . 53.56(3) ?
Gd1 Na3 Na1 1_455 . 2_555 83.32(3) ?
Gd1 Na3 Na1 1_455 . 3_565 111.65(5) ?
Gd1 Na3 Na2 1_455 . . 58.19(3) ?
Gd1 Na3 Na2 1_455 . 2_545 85.63(4) ?
Gd1 Na3 Na2 1_455 . 4_564 173.11(5) ?
Gd1 Na3 Na3 1_455 . 3_565 77.22(4) ?
Gd1 Na3 O2 1_455 . 2_545 102.23(6) ?
Gd1 Na3 O3 1_455 . . 127.90(8) ?
Gd1 Na3 O4 1_455 . 2_555 104.71(6) ?
Gd1 Na3 B2 1_455 . 2_545 118.06(8) ?
Na1 Na3 Na1 . . 2_555 118.21(4) ?
Na1 Na3 Na1 . . 3_565 115.40(5) ?
Na1 Na3 Na2 . . . 111.68(5) ?
Na1 Na3 Na2 . . 2_545 55.38(3) ?
Na1 Na3 Na2 . . 4_564 125.55(4) ?
Na1 Na3 Na3 . . 3_565 56.64(3) ?
Na1 Na3 O2 . . 2_545 49.19(6) ?
Na1 Na3 O3 . . . 90.85(6) ?
Na1 Na3 O4 . . 2_555 155.47(7) ?
Na1 Na3 B2 . . 2_545 67.48(7) ?
Na1 Na3 Na1 2_555 . 3_565 121.23(4) ?
Na1 Na3 Na2 2_555 . . 53.43(3) ?
Na1 Na3 Na2 2_555 . 2_545 82.91(4) ?
Na1 Na3 Na2 2_555 . 4_564 102.10(5) ?
Na1 Na3 Na3 2_555 . 3_565 157.95(6) ?
Na1 Na3 O2 2_555 . 2_545 125.69(8) ?
Na1 Na3 O3 2_555 . . 147.68(8) ?
Na1 Na3 O4 2_555 . 2_555 40.39(5) ?
Na1 Na3 B2 2_555 . 2_545 147.22(9) ?
Na1 Na3 Na2 3_565 . . 85.88(4) ?
Na1 Na3 Na2 3_565 . 2_545 150.73(5) ?
Na1 Na3 Na2 3_565 . 4_564 61.95(3) ?
Na1 Na3 Na3 3_565 . 3_565 58.76(4) ?
Na1 Na3 O2 3_565 . 2_545 106.80(6) ?
Na1 Na3 O3 3_565 . . 45.55(6) ?
Na1 Na3 O4 3_565 . 2_555 81.41(6) ?
Na1 Na3 B2 3_565 . 2_545 76.02(7) ?
Na2 Na3 Na2 . . 2_545 123.31(5) ?
Na2 Na3 Na2 . . 4_564 121.73(5) ?
Na2 Na3 Na3 . . 3_565 106.46(5) ?
Na2 Na3 O2 . . 2_545 160.06(7) ?
Na2 Na3 O3 . . . 131.29(8) ?
Na2 Na3 O4 . . 2_555 49.03(5) ?
Na2 Na3 B2 . . 2_545 158.52(9) ?
Na2 Na3 Na2 2_545 . 4_564 99.17(5) ?
Na2 Na3 Na3 2_545 . 3_565 105.59(5) ?
Na2 Na3 O2 2_545 . 2_545 44.73(5) ?
Na2 Na3 O3 2_545 . . 105.18(7) ?
Na2 Na3 O4 2_545 . 2_555 118.09(7) ?
Na2 Na3 B2 2_545 . 2_545 74.96(7) ?
Na2 Na3 Na3 4_564 . 3_565 96.64(4) ?
Na2 Na3 O2 4_564 . 2_545 78.17(6) ?
Na2 Na3 O3 4_564 . . 46.13(6) ?
Na2 Na3 O4 4_564 . 2_555 77.47(6) ?
Na2 Na3 B2 4_564 . 2_545 59.11(7) ?
Na3 Na3 O2 3_565 . 2_545 69.43(6) ?
Na3 Na3 O3 3_565 . . 50.69(6) ?
Na3 Na3 O4 3_565 . 2_555 136.31(7) ?
Na3 Na3 B2 3_565 . 2_545 54.13(7) ?
O2 Na3 O3 2_545 . . 62.14(7) ?
O2 Na3 O4 2_545 . 2_555 146.38(10) ?
O2 Na3 B2 2_545 . 2_545 31.04(7) ?
O3 Na3 O4 . . 2_555 113.27(8) ?
O3 Na3 B2 . . 2_545 31.12(8) ?
O4 Na3 B2 2_555 . 2_545 136.48(10) ?
Na1 O1 Na2 2_455 . . 103.54(7) ?
Na1 O1 B2 2_455 . 4_464 129.79(15) ?
Na2 O1 B2 . . 4_464 125.73(15) ?
Gd1 O2 Na2 3_666 . . 96.70(7) ?
Gd1 O2 Na3 3_666 . 2_555 170.51(11) ?
Gd1 O2 B2 3_666 . . 94.39(14) ?
Na2 O2 Na3 . . 2_555 85.97(7) ?
Na2 O2 B2 . . . 162.07(17) ?
Na3 O2 B2 2_555 . . 85.38(14) ?
Na1 O3 Na3 3_565 . . 92.10(8) ?
Na1 O3 B2 3_565 . 2_545 165.91(17) ?
Na3 O3 B2 . . 2_545 88.83(14) ?
Na1 O4 Na3 . . 2_545 99.28(8) ?
Na1 O4 B1 . . . 152.15(16) ?
Na3 O4 B1 2_545 . . 103.24(14) ?
Gd1 O5 B1 . . . 173.63(18) ?
Na1 B1 Na2 2_555 . 2_545 105.24(10) ?
Na1 B1 O4 2_555 . . 155.86(17) ?
Na1 B1 O5 2_555 . . 64.20(12) ?
Na1 B1 O6 2_555 . . 63.21(12) ?
Na2 B1 O4 2_545 . . 63.86(12) ?
Na2 B1 O5 2_545 . . 62.97(13) ?
Na2 B1 O6 2_545 . . 153.28(17) ?
O4 B1 O5 . . . 120.9(2) ?
O4 B1 O6 . . . 116.2(2) ?
O5 B1 O6 . . . 122.9(2) ?
Na3 B2 O1 2_555 . 4_565 175.40(19) ?
Na3 B2 O2 2_555 . . 63.58(13) ?
Na3 B2 O3 2_555 . 2_555 60.05(12) ?
O1 B2 O2 4_565 . . 118.8(2) ?
O1 B2 O3 4_565 . 2_555 117.6(2) ?
O2 B2 O3 . . 2_555 123.6(2) ?
