#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:45:41 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/93/7049331.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_7049331
loop_
_publ_author_name
'McGuire, Jake'
'Wilson, Bradley'
'McAllister, James'
'Miras, Haralampos N.'
'Wilson, Claire'
'Sproules, Stephen'
'Farnaby, Joy H.'
_publ_section_title
;
 Molecular and electronic structure of the dithiooxalato radical ligand
 stabilised by rare earth coordination.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5491
_journal_page_last               5495
_journal_paper_doi               10.1039/c9dt00688e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C40 H40 B4 Gd2 N24 Ni O4 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H44 B4 Cl4 Gd2 N24 Ni O4 S4'
_chemical_formula_weight         1635.50
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-14 deposited with the CCDC.    2019-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                79.546(3)
_cell_angle_beta                 86.774(3)
_cell_angle_gamma                72.601(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7538(16)
_cell_length_b                   11.475(2)
_cell_length_c                   17.902(4)
_cell_measurement_reflns_used    5239
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.220
_cell_measurement_theta_min      2.313
_cell_volume                     1494.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex II Quazar CCD'
_diffrn_measurement_method       'ω & φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16210
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.637
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       plates
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0208P)²+1.7373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5327
_reflns_number_total             6264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00688e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7049330--7049334.cif.'
_cod_database_code               7049331
_shelx_shelxl_version_number     2018/3
_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   0.761
_shelx_estimated_absorpt_t_max   0.945
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
_atom_site_refinement_flags_occupancy
C1 C 0.7512(5) 0.1253(3) 0.6219(2) 0.0169(8) Uani 1 1 d . . .
C2 C 0.9097(5) 0.1812(3) 0.6155(2) 0.0152(8) Uani 1 1 d . . .
C3 C 0.5714(10) 0.9208(6) 0.7796(4) 0.088(3) Uani 1 1 d . . .
H3A H 0.554575 0.995048 0.803299 0.106 Uiso 1 1 calc R U .
H3B H 0.688442 0.906333 0.752244 0.106 Uiso 1 1 calc R U .
C4 C 0.2494(5) 0.4525(4) 0.5235(2) 0.0298(11) Uani 1 1 d . . .
H4 H 0.183992 0.440430 0.483694 0.036 Uiso 1 1 calc R U .
C5 C 0.2575(5) 0.5616(4) 0.5400(2) 0.0252(10) Uani 1 1 d . . .
H5 H 0.198472 0.641273 0.512220 0.030 Uiso 1 1 calc R U .
C6 C 0.6737(5) 0.7128(4) 0.6254(2) 0.0219(9) Uani 1 1 d . . .
H6 H 0.615364 0.795080 0.601255 0.026 Uiso 1 1 calc R U .
C7 C 0.8553(5) 0.6638(4) 0.6407(2) 0.0215(9) Uani 1 1 d . . .
H7 H 0.946163 0.704647 0.630007 0.026 Uiso 1 1 calc R U .
C8 C 0.8773(5) 0.5421(4) 0.6750(2) 0.0196(9) Uani 1 1 d . . .
H8 H 0.989685 0.484071 0.691701 0.024 Uiso 1 1 calc R U .
C9 C 0.1755(5) 0.6888(4) 0.7602(2) 0.0229(9) Uani 1 1 d . . .
H9 H 0.109712 0.771381 0.739152 0.027 Uiso 1 1 calc R U .
C10 C 0.1467(5) 0.6269(4) 0.8302(2) 0.0220(9) Uani 1 1 d . . .
H10 H 0.059009 0.656372 0.866984 0.026 Uiso 1 1 calc R U .
C11 C 0.2741(5) 0.5116(4) 0.8357(2) 0.0219(9) Uani 1 1 d . . .
H11 H 0.288247 0.447527 0.878750 0.026 Uiso 1 1 calc R U .
C12 C 0.7614(5) 0.4706(4) 0.8727(2) 0.0237(9) Uani 1 1 d . . .
H12 H 0.784349 0.534586 0.835461 0.028 Uiso 1 1 calc R U .
C13 C 0.7629(6) 0.4681(4) 0.9499(2) 0.0313(11) Uani 1 1 d . . .
H13 H 0.786775 0.527108 0.975593 0.038 Uiso 1 1 calc R U .
C14 C 0.7220(6) 0.3607(4) 0.9814(2) 0.0255(10) Uani 1 1 d . . .
H14 H 0.711800 0.331992 1.034209 0.031 Uiso 1 1 calc R U .
C15 C 0.3208(5) 0.1815(4) 0.9358(2) 0.0234(9) Uani 1 1 d . . .
H15 H 0.310756 0.159312 0.989294 0.028 Uiso 1 1 calc R U .
C16 C 0.1858(5) 0.2028(4) 0.8847(2) 0.0258(10) Uani 1 1 d . . .
H16 H 0.065914 0.198580 0.894619 0.031 Uiso 1 1 calc R U .
C17 C 0.2647(5) 0.2322(4) 0.8145(2) 0.0213(9) Uani 1 1 d . . .
H17 H 0.204319 0.251714 0.767127 0.026 Uiso 1 1 calc R U .
C18 C 0.9204(5) -0.0169(4) 0.9147(2) 0.0201(9) Uani 1 1 d . . .
H18 H 0.924386 -0.059725 0.965574 0.024 Uiso 1 1 calc R U .
C19 C 1.0341(6) -0.0579(4) 0.8575(2) 0.0253(9) Uani 1 1 d . . .
H19 H 1.130778 -0.132442 0.860126 0.030 Uiso 1 1 calc R U .
C20 C 0.9756(5) 0.0344(4) 0.7950(2) 0.0204(9) Uani 1 1 d . . .
H21 H 1.027754 0.032366 0.745721 0.025 Uiso 1 1 calc R U .
C22 C 0.3577(5) 0.3626(4) 0.5777(2) 0.0246(9) Uani 1 1 d . . .
H22 H 0.380052 0.275829 0.580665 0.029 Uiso 1 1 calc R U .
Gd1 Gd 0.63436(3) 0.32641(2) 0.73565(2) 0.01201(6) Uani 1 1 d . . .
Ni1 Ni 1.000000 0.000000 0.500000 0.01733(16) Uani 1 2 d S . P
O1 O 0.6342(3) 0.1598(2) 0.66969(14) 0.0180(6) Uani 1 1 d . . .
O2 O 0.8996(3) 0.2607(2) 0.65561(14) 0.0172(6) Uani 1 1 d . . .
S1 S 0.74794(15) 0.02362(10) 0.56431(6) 0.0268(3) Uani 1 1 d . . .
S2 S 1.08463(13) 0.12757(9) 0.55700(6) 0.0205(2) Uani 1 1 d . . .
Cl1 Cl 0.40198(16) 0.95260(12) 0.71440(7) 0.0417(3) Uani 1 1 d . . .
Cl2 Cl 0.5843(2) 0.79490(15) 0.85105(9) 0.0709(5) Uani 1 1 d . . .
N1 N 0.4265(4) 0.4149(3) 0.62523(17) 0.0180(7) Uani 1 1 d . . .
N2 N 0.3753(4) 0.5020(3) 0.77232(17) 0.0191(7) Uani 1 1 d . . .
N3 N 0.3124(4) 0.6138(3) 0.72552(18) 0.0170(7) Uani 1 1 d . . .
N4 N 0.5924(4) 0.6247(3) 0.65046(18) 0.0175(7) Uani 1 1 d . . .
N5 N 0.7174(4) 0.5174(3) 0.68132(17) 0.0169(7) Uani 1 1 d . . .
N6 N 0.7234(4) 0.3715(3) 0.85677(17) 0.0172(7) Uani 1 1 d . . .
N7 N 0.6990(4) 0.3033(3) 0.92531(17) 0.0167(7) Uani 1 1 d . . .
N8 N 0.4700(4) 0.1970(3) 0.89858(17) 0.0174(7) Uani 1 1 d . . .
N9 N 0.4354(4) 0.2292(3) 0.82266(17) 0.0171(7) Uani 1 1 d . . .
N10 N 0.8360(4) 0.1269(3) 0.81288(16) 0.0154(7) Uani 1 1 d . . .
N11 N 0.8021(4) 0.0934(3) 0.88793(17) 0.0157(7) Uani 1 1 d . . .
N12 N 0.3619(4) 0.5401(3) 0.60162(17) 0.0182(7) Uani 1 1 d . . .
B1 B 0.3898(6) 0.6366(4) 0.6453(2) 0.0182(9) Uani 1 1 d . . .
H1 H 0.324088 0.721818 0.618963 0.022 Uiso 1 1 calc R U .
B2 B 0.6574(6) 0.1783(4) 0.9325(2) 0.0177(9) Uani 1 1 d . . .
H2 H 0.660502 0.138787 0.987176 0.021 Uiso 1 1 calc R U .
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 '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
O1 C1 C2 115.9(3) . .
O1 C1 S1 125.2(3) . .
C2 C1 S1 118.9(3) . .
O2 C2 C1 116.1(3) . .
O2 C2 S2 125.6(3) . .
C1 C2 S2 118.3(3) . .
Cl1 C3 Cl2 115.6(3) . .
Cl1 C3 H3A 108.4 . .
Cl2 C3 H3A 108.4 . .
Cl1 C3 H3B 108.4 . .
Cl2 C3 H3B 108.4 . .
H3A C3 H3B 107.5 . .
C5 C4 C22 104.6(4) . .
C5 C4 H4 127.7 . .
C22 C4 H4 127.7 . .
N12 C5 C4 109.8(4) . .
N12 C5 H5 125.1 . .
C4 C5 H5 125.1 . .
N4 C6 C7 108.5(4) . .
N4 C6 H6 125.7 . .
C7 C6 H6 125.7 . .
C6 C7 C8 105.1(3) . .
C6 C7 H7 127.4 . .
C8 C7 H7 127.4 . .
N5 C8 C7 110.6(3) . .
N5 C8 H8 124.7 . .
C7 C8 H8 124.7 . .
N3 C9 C10 109.1(4) . .
N3 C9 H9 125.4 . .
C10 C9 H9 125.4 . .
C9 C10 C11 104.5(4) . .
C9 C10 H10 127.7 . .
C11 C10 H10 127.7 . .
N2 C11 C10 111.4(4) . .
N2 C11 H11 124.3 . .
C10 C11 H11 124.3 . .
N6 C12 C13 111.4(4) . .
N6 C12 H12 124.3 . .
C13 C12 H12 124.3 . .
C14 C13 C12 104.5(4) . .
C14 C13 H13 127.8 . .
C12 C13 H13 127.8 . .
N7 C14 C13 108.9(4) . .
N7 C14 H14 125.6 . .
C13 C14 H14 125.6 . .
N8 C15 C16 109.3(3) . .
N8 C15 H15 125.3 . .
C16 C15 H15 125.3 . .
C15 C16 C17 104.0(3) . .
C15 C16 H16 128.0 . .
C17 C16 H16 128.0 . .
N9 C17 C16 111.2(3) . .
N9 C17 H17 124.4 . .
C16 C17 H17 124.4 . .
N11 C18 C19 109.5(3) . .
N11 C18 H18 125.2 . .
C19 C18 H18 125.2 . .
C18 C19 C20 104.1(3) . .
C18 C19 H19 127.9 . .
C20 C19 H19 127.9 . .
N10 C20 C19 111.3(4) . .
N10 C20 H21 124.4 . .
C19 C20 H21 124.4 . .
N1 C22 C4 110.7(4) . .
N1 C22 H22 124.7 . .
C4 C22 H22 124.7 . .
O1 Gd1 O2 65.30(8) . .
O1 Gd1 N5 126.61(9) . .
O2 Gd1 N5 74.08(9) . .
O1 Gd1 N9 80.65(9) . .
O2 Gd1 N9 138.03(9) . .
N5 Gd1 N9 147.78(10) . .
O1 Gd1 N1 71.70(9) . .
O2 Gd1 N1 93.31(9) . .
N5 Gd1 N1 77.84(10) . .
N9 Gd1 N1 98.73(10) . .
O1 Gd1 N6 143.36(10) . .
O2 Gd1 N6 110.61(9) . .
N5 Gd1 N6 82.27(10) . .
N9 Gd1 N6 82.17(10) . .
N1 Gd1 N6 143.20(10) . .
O1 Gd1 N2 130.62(9) . .
O2 Gd1 N2 148.21(9) . .
N5 Gd1 N2 75.34(10) . .
N9 Gd1 N2 73.23(10) . .
N1 Gd1 N2 71.84(10) . .
N6 Gd1 N2 73.32(10) . .
O1 Gd1 N10 73.55(9) . .
O2 Gd1 N10 74.82(9) . .
N5 Gd1 N10 127.33(10) . .
N9 Gd1 N10 72.44(10) . .
N1 Gd1 N10 145.11(10) . .
N6 Gd1 N10 70.48(10) . .
N2 Gd1 N10 132.59(10) . .
S1 Ni1 S1 180.00(6) 2_756 .
S1 Ni1 S2 87.28(4) 2_756 .
S1 Ni1 S2 92.72(4) . .
S1 Ni1 S2 92.72(4) 2_756 2_756
S1 Ni1 S2 87.28(4) . 2_756
S2 Ni1 S2 180.00(4) . 2_756
C1 O1 Gd1 121.5(2) . .
C2 O2 Gd1 120.6(2) . .
C1 S1 Ni1 104.95(14) . .
C2 S2 Ni1 104.90(13) . .
C22 N1 N12 106.3(3) . .
C22 N1 Gd1 132.6(3) . .
N12 N1 Gd1 121.1(2) . .
C11 N2 N3 105.5(3) . .
C11 N2 Gd1 131.8(3) . .
N3 N2 Gd1 122.7(2) . .
C9 N3 N2 109.5(3) . .
C9 N3 B1 129.5(3) . .
N2 N3 B1 120.9(3) . .
C6 N4 N5 109.9(3) . .
C6 N4 B1 127.2(3) . .
N5 N4 B1 123.0(3) . .
C8 N5 N4 105.9(3) . .
C8 N5 Gd1 131.8(3) . .
N4 N5 Gd1 122.3(2) . .
C12 N6 N7 105.9(3) . .
C12 N6 Gd1 131.5(3) . .
N7 N6 Gd1 121.2(2) . .
C14 N7 N6 109.4(3) . .
C14 N7 B2 128.0(3) . .
N6 N7 B2 122.6(3) . .
C15 N8 N9 109.4(3) . .
C15 N8 B2 127.7(3) . .
N9 N8 B2 122.9(3) . .
C17 N9 N8 106.1(3) . .
C17 N9 Gd1 130.3(3) . .
N8 N9 Gd1 120.6(2) . .
C20 N10 N11 105.8(3) . .
C20 N10 Gd1 133.5(2) . .
N11 N10 Gd1 120.5(2) . .
C18 N11 N10 109.3(3) . .
C18 N11 B2 128.0(3) . .
N10 N11 B2 122.6(3) . .
C5 N12 N1 108.5(3) . .
C5 N12 B1 127.2(3) . .
N1 N12 B1 123.9(3) . .
N3 B1 N12 108.0(3) . .
N3 B1 N4 109.5(3) . .
N12 B1 N4 110.8(3) . .
N3 B1 H1 109.5 . .
N12 B1 H1 109.5 . .
N4 B1 H1 109.5 . .
N11 B2 N7 108.5(3) . .
N11 B2 N8 108.5(3) . .
N7 B2 N8 110.9(3) . .
N11 B2 H2 109.7 . .
N7 B2 H2 109.7 . .
N8 B2 H2 109.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.238(4) .
C1 C2 1.537(5) .
C1 S1 1.698(4) .
C2 O2 1.243(4) .
C2 S2 1.700(4) .
C3 Cl1 1.719(6) .
C3 Cl2 1.730(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.358(6) .
C4 C22 1.385(6) .
C4 H4 0.9500 .
C5 N12 1.347(5) .
C5 H5 0.9500 .
C6 N4 1.343(5) .
C6 C7 1.374(6) .
C6 H6 0.9500 .
C7 C8 1.383(5) .
C7 H7 0.9500 .
C8 N5 1.347(5) .
C8 H8 0.9500 .
C9 N3 1.351(5) .
C9 C10 1.367(6) .
C9 H9 0.9500 .
C10 C11 1.385(6) .
C10 H10 0.9500 .
C11 N2 1.345(5) .
C11 H11 0.9500 .
C12 N6 1.337(5) .
C12 C13 1.378(5) .
C12 H12 0.9500 .
C13 C14 1.377(6) .
C13 H13 0.9500 .
C14 N7 1.344(5) .
C14 H14 0.9500 .
C15 N8 1.344(5) .
C15 C16 1.366(5) .
C15 H15 0.9500 .
C16 C17 1.397(6) .
C16 H16 0.9500 .
C17 N9 1.329(5) .
C17 H17 0.9500 .
C18 N11 1.345(5) .
C18 C19 1.368(5) .
C18 H18 0.9500 .
C19 C20 1.386(5) .
C19 H19 0.9500 .
C20 N10 1.341(5) .
C20 H21 0.9500 .
C22 N1 1.341(5) .
C22 H22 0.9500 .
Gd1 O1 2.423(2) .
Gd1 O2 2.446(2) .
Gd1 N5 2.483(3) .
Gd1 N9 2.486(3) .
Gd1 N1 2.487(3) .
Gd1 N6 2.497(3) .
Gd1 N2 2.537(3) .
Gd1 N10 2.560(3) .
Ni1 S1 2.1822(11) 2_756
Ni1 S1 2.1822(11) .
Ni1 S2 2.1924(10) .
Ni1 S2 2.1924(10) 2_756
N1 N12 1.367(4) .
N2 N3 1.367(4) .
N3 B1 1.533(5) .
N4 N5 1.364(4) .
N4 B1 1.542(5) .
N6 N7 1.367(4) .
N7 B2 1.543(5) .
N8 N9 1.362(4) .
N8 B2 1.547(5) .
N10 N11 1.362(4) .
N11 B2 1.540(5) .
N12 B1 1.537(5) .
B1 H1 1.0000 .
B2 H2 1.0000 .
