#------------------------------------------------------------------------------
#$Date: 2022-09-24 01:35:26 +0300 (Sat, 24 Sep 2022) $
#$Revision: 278135 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245560.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_7245560
loop_
_publ_author_name
'Vaz, Raphael C. A.'
'Esteves, Isabela O.'
'Oliveira, Willian X. C.'
'Honorato, João'
'Martins, Felipe T.'
'da Silva Júnior, Eufrânio N.'
'de C. A. Valente, Daniel'
'Cardozo, Thiago M.'
'Horta, Bruno A. C.'
'Mariano, Davor L.'
'Nunes, Wallace C.'
'Pedroso, Emerson F.'
'Pereira, Cynthia L. M.'
_publ_section_title
;
 Lanthanide(iii)-oxamato complexes containing Nd3+ and Ho3+: crystal
 structures, magnetic properties, and ab initio calculations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00867J
_journal_year                    2022
_chemical_formula_moiety         'B4 H4 O9, 2(H4 N), 2(H2 O)'
_chemical_formula_sum            'B4 H16 N2 O11'
_chemical_formula_weight         263.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6290(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.16499(7)
_cell_length_b                   10.59066(11)
_cell_length_c                   7.24742(6)
_cell_measurement_reflns_used    51795
_cell_measurement_temperature    90.1(6)
_cell_measurement_theta_max      65.9010
_cell_measurement_theta_min      3.4460
_cell_volume                     543.723(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      90.1(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0680994000
_diffrn_orient_matrix_UB_12      -0.0409611000
_diffrn_orient_matrix_UB_13      0.0496646000
_diffrn_orient_matrix_UB_21      -0.0036795000
_diffrn_orient_matrix_UB_22      0.0349905000
_diffrn_orient_matrix_UB_23      0.0828323000
_diffrn_orient_matrix_UB_31      -0.0733158000
_diffrn_orient_matrix_UB_32      -0.0397881000
_diffrn_orient_matrix_UB_33      0.0217033000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            94540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         62.671
_diffrn_reflns_theta_min         3.433
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.36a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       irregular
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         13460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.031
_refine_ls_R_Fsqd_factor         0.039
_refine_ls_shift/su_max          0.01514
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.071
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                15709
_reflns_number_total             17621
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00867j2.cif
_cod_data_source_block           Multipole_Model_Refinement
_cod_database_code               7245560
_chemical_oxdiff_formula         B4O11N2H16
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
O(1) B(3) Z O(1) B(1) Y
O(2) B(3) Z O(2) B(2) Y
O(3) B(4) Z O(3) B(1) Y
O(4) B(4) Z O(4) B(2) Y
O(5) B(1) Z O(5) B(2) Y
O(6) H(6) Z O(6) B(1) Y
O(7) H(7) Z O(7) B(2) Y
O(8) H(8) Z O(8) B(3) Y
O(9) H(9) Z O(9) B(4) Y
O(10) H(10B) Z O(10) H(10A) Y
O(11) H(11A) Z O(11) H(11B) Y
N(1) H(1C) Z N(1) H(1B) Y
N(2) H(2B) Z N(2) H(2D) Y
B(1) O(6) Z B(1) O(5) Y
B(2) O(7) Z B(2) O(5) Y
B(3) O(1) Z B(3) O(2) Y
B(4) O(4) Z B(4) O(3) Y
H(1A) N(1) Z H(1A) H(1B) Y
H(1B) N(1) Z H(1B) H(1A) Y
H(1C) N(1) Z H(1C) H(1D) Y
H(1D) N(1) Z H(1D) H(1C) Y
H(2A) N(2) Z H(2A) H(2B) Y
H(2B) N(2) Z H(2B) H(2D) Y
H(2C) N(2) Z H(2C) H(2B) Y
H(2D) N(2) Z H(2D) H(2B) Y
H(6) O(6) Z H(6) B(1) Y
H(7) O(7) Z H(7) B(2) Y
H(8) O(8) Z H(8) B(3) Y
H(9) O(9) Z H(9) B(4) Y
H(10A) O(10) Z H(10A) H(10B) Y
H(10B) O(10) Z H(10B) H(10A) Y
H(11A) O(11) Z H(11A) H(11B) Y
H(11B) O(11) Z H(11B) H(11A) Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
O(1) 7.02(5) 0 -0.013(16) -0.104(13) 0.035(18) 0.010(12) -0.016(12) -0.004(12)
-0.025(12) -0.003(13) 0.044(18) -0.014(19) -0.009(18) 0.081(18) -0.002(16)
0.044(17) 0.025(17) -0.01(2) -0.022(18) 0.009(17) -0.027(19) 0.010(19)
-0.022(18) 0.005(19) -0.027(18) -0.006(19) 0.9517(15) 1 1 1 1 1 2 4.466 2 4.466
2 4.466 3 4.466 4 4.466
O(2) 6.93(5) 0 -0.016(16) -0.135(17) 0.118(15) 0.043(13) -0.023(13) 0.011(11)
0.014(12) 0.005(12) 0.07(2) 0.014(18) -0.004(17) 0.043(19) 0.006(18) 0.013(19)
0.005(17) -0.00(2) 0.032(19) -0.016(18) -0.01(2) 0.01(2) -0.041(19) 0.019(19)
-0.003(18) 0.038(19) 0.9517(15) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4
4.466
O(3) 6.94(5) 0 0.067(16) 0.026(13) 0.063(18) -0.009(13) -0.028(13) 0.002(11)
-0.018(12) 0.023(12) 0.071(19) 0.05(2) -0.024(18) 0.059(18) 0.010(15) -0.012(17)
0.009(17) 0.01(2) -0.00(2) 0.006(17) -0.01(2) -0.038(19) 0.052(19) 0.013(19)
-0.005(18) 0.018(18) 0.9517(15) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4
4.466
O(4) 6.86(5) 0 -0.095(17) 0.077(17) -0.166(14) 0.016(12) 0.004(13) -0.035(11)
-0.015(13) 0.015(13) 0.067(19) -0.007(17) 0.028(16) 0.085(19) -0.029(18)
0.000(19) -0.006(18) 0.02(2) 0.014(19) 0.031(17) 0.008(19) 0.03(2) 0.042(19)
0.007(19) -0.007(19) -0.02(2) 0.9517(15) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3
4.466 4 4.466
O(5) 6.86(5) 0 0.140(11) 0.01(2) -0.069(12) -0.010(11) 0.007(10) -0.011(11)
0.029(10) -0.020(11) 0.065(14) -0.016(14) -0.031(19) 0.023(14) 0.00(2) 0.014(13)
-0.02(2) 0.004(18) -0.024(16) 0.017(18) 0.006(17) 0.018(17) -0.014(17) 0.011(18)
-0.028(16) 0.016(16) 0.9517(15) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4
4.466
O(6) 6.89(5) 0 -0.088(13) 0.066(17) 0.072(15) -0.016(12) -0.042(11) 0.057(11)
0.022(11) -0.036(11) 0.07(2) -0.072(17) 0.090(14) 0.028(17) -0.015(17) 0.022(18)
-0.050(17) 0.023(18) -0.056(17) 0.002(17) 0.010(17) -0.031(18) 0.039(18)
0.031(17) -0.028(17) -0.005(17) 0.9517(15) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3
4.466 4 4.466
O(7) 6.67(5) 0 -0.03(2) 0.033(12) 0.449(12) 0.405(12) -0.063(14) 0.100(11)
-0.091(13) -0.012(15) 0.294(16) -0.03(2) 0.015(14) 0.050(15) -0.03(2) -0.01(2)
-0.006(17) 0.12(2) -0.01(2) -0.008(16) 0.007(19) -0.01(2) -0.04(2) 0.04(2)
0.01(2) -0.02(2) 0.9517(15) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(8) 6.77(5) 0 -0.034(16) -0.063(17) 0.260(15) 0.049(13) -0.015(12) 0.068(12)
-0.017(12) 0.044(12) 0.18(2) 0.046(18) 0.059(17) -0.012(19) -0.016(18)
-0.038(18) 0.036(17) 0.04(2) -0.019(19) 0.014(18) -0.017(19) -0.034(19)
0.022(19) 0.014(19) 0.025(18) -0.009(18) 0.9517(15) 1 1 1 1 1 2 4.466 2 4.466 2
4.466 3 4.466 4 4.466
O(9) 6.84(5) 0 -0.041(16) 0.106(13) 0.162(18) 0.004(13) -0.020(12) 0.031(12)
-0.036(12) -0.015(12) 0.071(18) -0.04(2) -0.015(18) -0.010(17) -0.014(16)
-0.015(16) 0.066(17) -0.06(2) -0.07(2) -0.061(18) -0.008(19) -0.018(19)
0.011(19) -0.051(19) 0.032(18) 0.001(18) 0.9517(15) 1 1 1 1 1 2 4.466 2 4.466 2
4.466 3 4.466 4 4.466
O(10) 6.37(6) 0 0.119(18) -0.19(2) 0.29(2) 0.22(2) 0.25(2) -0.026(17) -0.29(2)
0.01(2) 0.09(3) 0.18(3) -0.28(2) 0.00(3) -0.30(3) -0.02(3) 0.09(3) -0.10(4)
0.10(4) -0.02(3) 0.03(3) -0.17(3) -0.19(3) -0.08(3) 0.02(3) 0.02(3) 0.9517(15) 1
1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(11) 4.98(6) 0 0.021(13) -0.036(15) -0.02(2) -0.146(17) 0.009(15) 0.021(15)
-0.126(14) 0.059(14) 0.03(3) -0.02(2) 0.07(2) 0.03(2) -0.00(2) -0.061(17)
0.050(18) 0.18(3) 0.01(2) -0.00(2) 0.00(2) 0.02(2) 0.04(2) -0.04(2) 0.09(2)
0.03(2) 0.9517(15) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
N(1) 6.05(12) 0 0.059(17) -0.17(2) -0.02(2) -0.009(16) 0.035(15) -0.035(15)
-0.024(15) 0.006(15) 0.13(2) -0.10(2) -0.02(2) -0.07(2) -0.03(2) -0.13(2)
-0.13(2) 0.03(3) 0.03(2) -0.05(2) 0.00(2) 0.03(2) 0.06(2) 0.08(2) 0.02(2)
-0.06(2) 0.955(5) 1 1 1 1 1 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(2) 6.07(11) 0 -0.091(19) 0.038(17) 0.03(2) -0.023(16) -0.026(15) -0.006(15)
0.023(15) -0.027(14) 0.15(2) 0.00(2) 0.02(2) -0.02(2) -0.045(19) -0.01(2)
-0.13(2) 0.06(3) 0.07(2) -0.06(2) 0.01(2) 0.02(2) 0.04(2) 0.04(2) -0.06(2)
0.02(2) 0.955(5) 1 1 1 1 1 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
B(1) 2.69(9) 0 -0.03(3) -0.06(3) -0.18(4) 0.14(3) -0.08(3) 0.02(3) 0.05(3)
0.04(3) 0.25(4) -0.03(4) 0.05(4) 0.02(4) -0.07(4) -0.03(4) -0.15(4) -0.00(6)
0.11(5) 0.19(5) -0.04(5) -0.01(5) 0.07(5) 0.16(5) 0.11(5) 0.00(4) 1.096(10) 1 1
1 1 1 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4 2.5246
B(2) 2.49(9) 0 0.18(3) -0.00(4) 0.13(3) 0.15(3) 0.11(3) 0.04(3) -0.08(3) 0.02(3)
0.28(4) 0.08(3) 0.11(5) 0.02(4) 0.11(4) 0.06(4) -0.16(4) 0.14(5) 0.02(5)
-0.04(5) 0.04(5) 0.04(5) 0.04(5) 0.09(5) 0.03(5) 0.03(5) 1.096(10) 1 1 1 1 1 2
2.5246 2 2.5246 2 2.5246 3 2.5246 4 2.5246
B(3) 2.45(9) 0 -0.15(4) -0.19(3) -0.06(4) 0.13(3) -0.03(3) 0.07(3) -0.18(3)
0.02(3) 0.32(4) -0.12(4) -0.04(4) 0.24(4) -0.02(4) -0.03(4) -0.00(4) -0.15(6)
0.09(5) -0.07(5) -0.02(5) 0.06(5) -0.03(5) -0.17(5) 0.10(5) 0.04(5) 1.096(10) 1
1 1 1 1 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4 2.5246
B(4) 2.27(9) 0 0.10(4) 0.04(4) 0.13(3) 0.11(3) 0.04(3) 0.05(3) -0.25(3) 0.07(3)
0.29(5) -0.01(4) 0.08(4) 0.14(4) 0.07(4) 0.04(4) -0.09(4) 0.15(6) -0.09(4)
-0.03(5) -0.11(5) 0.03(5) 0.02(5) -0.15(5) 0.11(5) -0.10(5) 1.096(10) 1 1 1 1 1
2 2.5246 2 2.5246 2 2.5246 3 2.5246 4 2.5246
H(1A) 0.52(4) 0 0 0 0.13(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1
1 1 1 1 0 2 1 2 2 2 3 2 4 2
H(1B) 0.64(4) 0 0 0 0.09(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1
1 1 1 1 0 2 1 2 2 2 3 2 4 2
H(1C) 0.50(4) 0 0 0 0.07(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1
1 1 1 1 0 2 1 2 2 2 3 2 4 2
H(1D) 0.63(4) 0 0 0 -0.02(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1
1 1 1 1 0 2 1 2 2 2 3 2 4 2
H(2A) 0.53(4) 0 0 0 0.06(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1
1 1 1 1 0 2 1 2 2 2 3 2 4 2
H(2B) 0.56(4) 0 0 0 0.10(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1
1 1 1 1 0 2 1 2 2 2 3 2 4 2
H(2C) 0.48(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1 1 1 1
1 0 2 1 2 2 2 3 2 4 2
H(2D) 0.65(4) 0 0 0 -0.01(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1
1 1 1 1 0 2 1 2 2 2 3 2 4 2
H(6) 0.64(4) 0 0 0 0.01(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1 1
1 1 1 0 2 1 2 2 2 3 2 4 2
H(7) 0.18(3) 0 0 0 0.06(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1 1
1 1 1 0 2 1 2 2 2 3 2 4 2
H(8) 0.47(3) 0 0 0 -0.06(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1
1 1 1 1 0 2 1 2 2 2 3 2 4 2
H(9) 0.57(4) 0 0 0 0.21(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1 1
1 1 1 0 2 1 2 2 2 3 2 4 2
H(10A) 0.58(4) 0 0 0 0.18(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1
1 1 1 1 0 2 1 2 2 2 3 2 4 2
H(10B) 0.05(4) 0 0 0 -0.25(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2)
1 1 1 1 1 0 2 1 2 2 2 3 2 4 2
H(11A) 1.69(6) 0 0 0 0.43(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2) 1
1 1 1 1 0 2 1 2 2 2 3 2 4 2
H(11B) 0.17(3) 0 0 0 -0.23(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.28(2)
1 1 1 1 1 0 2 1 2 2 2 3 2 4 2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_U_iso_or_equiv
O(1) 0.06330(6) 0.4420(7) 0.68761(6) 1 2 0.011
O(2) 0.24334(6) 0.2977(7) 0.53017(6) 1 2 0.012
O(3) 0.31420(7) 0.4444(7) 0.95190(5) 1 2 0.012
O(4) 0.49508(7) 0.3016(7) 0.79423(5) 1 2 0.012
O(5) 0.37999(5) 0.4958(7) 0.64383(4) 1 2 0.008
O(6) 0.19998(6) 0.6373(7) 0.81445(5) 1 2 0.010
O(7) 0.56627(6) 0.3483(7) 0.49500(5) 1 2 0.014
O(8) -0.08514(6) 0.2770(7) 0.49699(6) 1 2 0.013
O(9) 0.49750(7) 0.2896(7) 1.12288(5) 1 2 0.013
O(10) 0.0622(2) 0.8737(7) 0.9417(2) 1 2 0.034
O(11) 0.14935(10) 0.1120(7) 0.85215(9) 1 2 0.021
N(1) 0.25347(6) 0.0985(7) 0.27322(6) 1 2 0.012
N(2) 0.27281(7) 0.5932(7) 1.26861(5) 1 2 0.013
B(1) 0.24179(6) 0.5076(7) 0.77186(5) 1 2 0.008
B(2) 0.42139(6) 0.3628(7) 0.61210(5) 1 2 0.009
B(3) 0.07439(6) 0.3411(7) 0.57222(5) 1 2 0.009
B(4) 0.43719(6) 0.3454(7) 0.95321(5) 1 2 0.009
H(1A) 0.163676 0.043324 0.294675 1 2 0.028
H(1B) 0.212022 0.123782 0.155627 1 2 0.015
H(1C) 0.258643 0.165244 0.350748 1 2 0.036
H(1D) 0.369673 0.064348 0.29531 1 2 0.031
H(2A) 0.295647 0.534392 1.185131 1 2 0.017
H(2B) 0.346025 0.660589 1.255136 1 2 0.037
H(2C) 0.148675 0.611264 1.250249 1 2 0.025
H(2D) 0.31373 0.570691 1.387569 1 2 0.035
H(6) 0.152381 0.686292 0.706114 1 2 0.023
H(7) 0.478412 0.347775 0.381122 1 2 0.025
H(8) -0.201604 0.30998 0.527262 1 2 0.026
H(9) 0.571029 0.216385 1.103184 1 2 0.027
H(10A) 0.08593 0.784549 0.938413 1 2 0.019
H(10B) 0.10628 0.92254 0.84613 1 2 0.098
H(11A) 0.1589 0.03296 0.84731 1 2 0.000
H(11B) 0.100307 0.165045 0.94105 1 2 0.055
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B(1) O(1) B(3) 119.10(4) 1_555 1_555 1_555 yes
B(2) O(2) B(3) 119.16(4) 1_555 1_555 1_555 yes
B(1) O(3) B(4) 119.32(3) 1_555 1_555 1_555 yes
B(2) O(4) B(4) 119.15(4) 1_555 1_555 1_555 yes
B(1) O(5) B(2) 110.76(3) 1_555 1_555 1_555 yes
B(1) O(6) H(6) 113.4(4) 1_555 1_555 1_555 yes
B(2) O(7) H(7) 93.98(6) 1_555 1_555 1_555 yes
B(3) O(8) H(8) 115.5(3) 1_555 1_555 1_555 yes
B(4) O(9) H(9) 108.69(9) 1_555 1_555 1_555 yes
H(10A) O(10) H(10B) 115.8(3) 1_555 1_555 1_555 yes
H(11A) O(11) H(11B) 130.6(4) 1_555 1_555 1_555 yes
H(1A) N(1) H(1B) 102.3(2) 1_555 1_555 1_555 yes
H(1A) N(1) H(1C) 111.45(10) 1_555 1_555 1_555 yes
H(1A) N(1) H(1D) 112.0(7) 1_555 1_555 1_555 yes
H(1B) N(1) H(1C) 109.6(7) 1_555 1_555 1_555 yes
H(1B) N(1) H(1D) 116.94(9) 1_555 1_555 1_555 yes
H(1C) N(1) H(1D) 104.7(2) 1_555 1_555 1_555 yes
H(2A) N(2) H(2B) 107.94(8) 1_555 1_555 1_555 yes
H(2A) N(2) H(2C) 108.9(3) 1_555 1_555 1_555 yes
H(2A) N(2) H(2D) 113.3(7) 1_555 1_555 1_555 yes
H(2B) N(2) H(2C) 113.2(7) 1_555 1_555 1_555 yes
H(2B) N(2) H(2D) 101.7(3) 1_555 1_555 1_555 yes
H(2C) N(2) H(2D) 111.76(6) 1_555 1_555 1_555 yes
O(1) B(1) O(3) 108.17(4) 1_555 1_555 1_555 yes
O(1) B(1) O(5) 108.61(3) 1_555 1_555 1_555 yes
O(1) B(1) O(6) 109.54(4) 1_555 1_555 1_555 yes
O(3) B(1) O(5) 109.76(3) 1_555 1_555 1_555 yes
O(3) B(1) O(6) 107.18(3) 1_555 1_555 1_555 yes
O(5) B(1) O(6) 113.45(3) 1_555 1_555 1_555 yes
O(2) B(2) O(4) 108.60(4) 1_555 1_555 1_555 yes
O(2) B(2) O(5) 108.99(4) 1_555 1_555 1_555 yes
O(2) B(2) O(7) 111.36(4) 1_555 1_555 1_555 yes
O(4) B(2) O(5) 109.35(3) 1_555 1_555 1_555 yes
O(4) B(2) O(7) 106.47(4) 1_555 1_555 1_555 yes
O(5) B(2) O(7) 111.98(4) 1_555 1_555 1_555 yes
O(1) B(3) O(2) 122.16(4) 1_555 1_555 1_555 yes
O(1) B(3) O(8) 120.61(4) 1_555 1_555 1_555 yes
O(2) B(3) O(8) 117.21(4) 1_555 1_555 1_555 yes
O(3) B(4) O(4) 122.16(4) 1_555 1_555 1_555 yes
O(3) B(4) O(9) 116.84(4) 1_555 1_555 1_555 yes
O(4) B(4) O(9) 120.98(4) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) B(1) 1.5023(6) 1_555 1_555 yes
O(1) B(3) 1.3666(6) 1_555 1_555 yes
O(2) B(2) 1.4926(6) 1_555 1_555 yes
O(2) B(3) 1.3711(6) 1_555 1_555 yes
O(3) B(1) 1.4887(5) 1_555 1_555 yes
O(3) B(4) 1.3684(6) 1_555 1_555 yes
O(4) B(2) 1.4938(6) 1_555 1_555 yes
O(4) B(4) 1.3633(5) 1_555 1_555 yes
O(5) B(1) 1.4604(5) 1_555 1_555 yes
O(5) B(2) 1.4650(6) 1_555 1_555 yes
O(6) B(1) 1.4494(6) 1_555 1_555 yes
O(6) H(6) 0.960(4) 1_555 1_555 yes
O(7) B(2) 1.4441(5) 1_555 1_555 yes
O(7) H(7) 0.9600(4) 1_555 1_555 yes
O(8) B(3) 1.3702(6) 1_555 1_555 yes
O(8) H(8) 0.960(3) 1_555 1_555 yes
O(9) B(4) 1.3745(5) 1_555 1_555 yes
O(9) H(9) 0.960(6) 1_555 1_555 yes
O(10) H(10A) 0.960(7) 1_555 1_555 yes
O(10) H(10B) 0.955(4) 1_555 1_555 yes
O(11) H(11A) 0.842(7) 1_555 1_555 yes
O(11) H(11B) 0.960(4) 1_555 1_555 yes
N(1) H(1A) 0.900(5) 1_555 1_555 yes
N(1) H(1B) 0.900(2) 1_555 1_555 yes
N(1) H(1C) 0.900(6) 1_555 1_555 yes
N(1) H(1D) 0.900(3) 1_555 1_555 yes
N(2) H(2A) 0.900(5) 1_555 1_555 yes
N(2) H(2B) 0.900(6) 1_555 1_555 yes
N(2) H(2C) 0.9000(16) 1_555 1_555 yes
N(2) H(2D) 0.900(2) 1_555 1_555 yes
loop_
_atom_local_dummy_label
_atom_local_dummy_fract_x
_atom_local_dummy_fract_y
_atom_local_dummy_fract_z
DUM0 0 0 0
