#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:21:36 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011494.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_7011494
loop_
_publ_author_name
'Beeby, Andrew'
'Burton-Pye, Benjamin P.'
'Faulkner, Stephen'
'Motson, Graham R.'
'Jeffery, John C.'
'McCleverty, Jon A.'
'Ward, Michael D.'
_publ_section_title
;
 Synthesis and near-IR luminescence properties of neodymium(iii) and
 ytterbium(iii) complexes with poly(pyrazolyl)borate ligands
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1923
_journal_paper_doi               10.1039/b200519k
_journal_year                    2002
_chemical_formula_sum            'C38 H42 B2 N15 Nd O5'
_chemical_formula_weight         954.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                112.795(11)
_cell_angle_beta                 91.777(7)
_cell_angle_gamma                98.120(8)
_cell_formula_units_Z            2
_cell_length_a                   10.3989(12)
_cell_length_b                   14.3209(15)
_cell_length_c                   15.8589(15)
_cell_measurement_temperature    173(2)
_cell_volume                     2145.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11976
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_correction_T_min  0.7852
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         9184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0298P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                6705
_reflns_number_total             9184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200519k.txt
_cod_data_source_block           push
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011494
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.16971(2) 0.63191(2) 0.301000(17) 0.02256(7) Uani 1 1 d . . .
N1 N -0.0647(4) 0.4591(3) 0.2332(2) 0.0321(9) Uani 1 1 d . . .
O1 O 0.0500(3) 0.4398(2) 0.2362(2) 0.0386(8) Uani 1 1 d . . .
O2 O -0.0749(3) 0.5520(2) 0.2578(2) 0.0423(8) Uani 1 1 d . . .
O3 O -0.1605(3) 0.3903(2) 0.2086(2) 0.0455(9) Uani 1 1 d . . .
B1 B -0.0552(5) 0.8150(4) 0.2649(4) 0.0390(14) Uani 1 1 d . . .
H1A H -0.1160 0.7679 0.2831 0.047 Uiso 1 1 calc R . .
H1B H -0.1046 0.8646 0.2549 0.047 Uiso 1 1 calc R . .
N11 N 0.1399(3) 0.8225(3) 0.3689(2) 0.0276(8) Uani 1 1 d . . .
C12 C 0.2182(4) 0.8950(3) 0.4401(3) 0.0260(9) Uani 1 1 d . . .
C13 C 0.1847(5) 0.9908(4) 0.4591(4) 0.0426(13) Uani 1 1 d . . .
H13 H 0.2240 1.0546 0.5059 0.051 Uiso 1 1 calc R . .
C14 C 0.0824(5) 0.9732(4) 0.3957(3) 0.0402(12) Uani 1 1 d . . .
H14 H 0.0373 1.0243 0.3907 0.048 Uiso 1 1 calc R . .
N15 N 0.0556(3) 0.8729(3) 0.3419(3) 0.0300(9) Uani 1 1 d . . .
N21 N 0.3295(3) 0.7635(3) 0.4506(2) 0.0252(8) Uani 1 1 d . . .
C22 C 0.3210(4) 0.8651(3) 0.4856(3) 0.0284(10) Uani 1 1 d . . .
C23 C 0.4044(5) 0.9366(4) 0.5598(3) 0.0414(12) Uani 1 1 d . . .
H23 H 0.3972 1.0073 0.5819 0.050 Uiso 1 1 calc R . .
C24 C 0.4976(5) 0.9042(4) 0.6010(3) 0.0460(13) Uani 1 1 d . . .
H24 H 0.5551 0.9519 0.6518 0.055 Uiso 1 1 calc R . .
C25 C 0.5050(4) 0.8020(4) 0.5671(3) 0.0341(11) Uani 1 1 d . . .
H25 H 0.5676 0.7775 0.5946 0.041 Uiso 1 1 calc R . .
C26 C 0.4216(4) 0.7347(3) 0.4931(3) 0.0287(10) Uani 1 1 d . . .
H26 H 0.4290 0.6640 0.4704 0.034 Uiso 1 1 calc R . .
N31 N 0.0716(3) 0.6783(3) 0.1706(2) 0.0310(9) Uani 1 1 d . . .
C32 C 0.1070(4) 0.6396(4) 0.0844(3) 0.0340(11) Uani 1 1 d . . .
C33 C 0.0574(6) 0.6891(4) 0.0329(4) 0.0517(15) Uani 1 1 d . . .
H33 H 0.0674 0.6767 -0.0297 0.062 Uiso 1 1 calc R . .
C34 C -0.0083(5) 0.7588(4) 0.0922(4) 0.0494(14) Uani 1 1 d . . .
H34 H -0.0537 0.8044 0.0775 0.059 Uiso 1 1 calc R . .
N35 N 0.0009(4) 0.7532(3) 0.1753(3) 0.0354(9) Uani 1 1 d . . .
N41 N 0.2085(4) 0.5223(3) 0.1238(2) 0.0331(9) Uani 1 1 d . . .
C42 C 0.1838(5) 0.5576(4) 0.0584(3) 0.0371(11) Uani 1 1 d . . .
C43 C 0.2318(6) 0.5177(5) -0.0276(4) 0.0624(17) Uani 1 1 d . . .
H43 H 0.2149 0.5446 -0.0722 0.075 Uiso 1 1 calc R . .
C44 C 0.3025(7) 0.4404(5) -0.0472(4) 0.076(2) Uani 1 1 d . . .
H44 H 0.3373 0.4143 -0.1049 0.091 Uiso 1 1 calc R . .
C45 C 0.3234(6) 0.4004(4) 0.0166(4) 0.0595(16) Uani 1 1 d . . .
H45 H 0.3701 0.3447 0.0034 0.071 Uiso 1 1 calc R . .
C46 C 0.2749(5) 0.4428(4) 0.1004(3) 0.0406(12) Uani 1 1 d . . .
H46 H 0.2890 0.4145 0.1444 0.049 Uiso 1 1 calc R . .
B2 B 0.3544(5) 0.4206(4) 0.3278(4) 0.0322(12) Uani 1 1 d . . .
H2A H 0.4066 0.3733 0.3393 0.039 Uiso 1 1 calc R . .
H2B H 0.2866 0.3796 0.2765 0.039 Uiso 1 1 calc R . .
N51 N 0.2034(3) 0.5424(3) 0.4144(2) 0.0246(8) Uani 1 1 d . . .
C52 C 0.1622(4) 0.5774(3) 0.4992(3) 0.0262(9) Uani 1 1 d . . .
C53 C 0.2203(4) 0.5372(3) 0.5548(3) 0.0303(10) Uani 1 1 d . . .
H53 H 0.2071 0.5488 0.6169 0.036 Uiso 1 1 calc R . .
C54 C 0.3017(4) 0.4766(3) 0.4993(3) 0.0299(10) Uani 1 1 d . . .
H54 H 0.3571 0.4388 0.5173 0.036 Uiso 1 1 calc R . .
N55 N 0.2898(3) 0.4796(3) 0.4154(2) 0.0265(8) Uani 1 1 d . . .
N61 N 0.0306(3) 0.6744(3) 0.4508(2) 0.0271(8) Uani 1 1 d . . .
C62 C 0.0638(4) 0.6447(3) 0.5187(3) 0.0276(10) Uani 1 1 d . . .
C63 C 0.0073(4) 0.6736(3) 0.6013(3) 0.0323(11) Uani 1 1 d . . .
H63 H 0.0355 0.6532 0.6482 0.039 Uiso 1 1 calc R . .
C64 C -0.0904(5) 0.7323(3) 0.6142(3) 0.0395(12) Uani 1 1 d . . .
H64 H -0.1309 0.7529 0.6699 0.047 Uiso 1 1 calc R . .
C65 C -0.1281(4) 0.7606(3) 0.5444(3) 0.0386(12) Uani 1 1 d . . .
H65 H -0.1964 0.7998 0.5509 0.046 Uiso 1 1 calc R . .
C66 C -0.0651(4) 0.7312(3) 0.4652(3) 0.0367(11) Uani 1 1 d . . .
H66 H -0.0909 0.7522 0.4182 0.044 Uiso 1 1 calc R . .
N71 N 0.3973(3) 0.5785(3) 0.2892(2) 0.0249(8) Uani 1 1 d . . .
C72 C 0.5005(4) 0.6329(3) 0.2703(3) 0.0258(10) Uani 1 1 d . . .
C73 C 0.6126(4) 0.5913(4) 0.2717(3) 0.0333(11) Uani 1 1 d . . .
H73 H 0.6981 0.6153 0.2612 0.040 Uiso 1 1 calc R . .
C74 C 0.5715(4) 0.5075(4) 0.2919(3) 0.0325(11) Uani 1 1 d . . .
H74 H 0.6254 0.4614 0.2972 0.039 Uiso 1 1 calc R . .
N75 N 0.4436(3) 0.5006(3) 0.3029(2) 0.0257(8) Uani 1 1 d . . .
N81 N 0.3593(3) 0.7430(3) 0.2485(2) 0.0269(8) Uani 1 1 d . . .
C82 C 0.4815(4) 0.7208(3) 0.2474(3) 0.0257(9) Uani 1 1 d . . .
C83 C 0.5856(4) 0.7756(4) 0.2225(3) 0.0371(11) Uani 1 1 d . . .
H83 H 0.6712 0.7599 0.2244 0.044 Uiso 1 1 calc R . .
C84 C 0.5616(5) 0.8525(4) 0.1952(3) 0.0402(12) Uani 1 1 d . . .
H84 H 0.6302 0.8896 0.1768 0.048 Uiso 1 1 calc R . .
C85 C 0.4379(4) 0.8749(3) 0.1951(3) 0.0345(11) Uani 1 1 d . . .
H85 H 0.4192 0.9274 0.1764 0.041 Uiso 1 1 calc R . .
C86 C 0.3411(4) 0.8198(3) 0.2225(3) 0.0299(10) Uani 1 1 d . . .
H86 H 0.2560 0.8369 0.2231 0.036 Uiso 1 1 calc R . .
C101 C 0.6590(9) 0.0511(8) 0.0490(7) 0.118(4) Uani 1 1 d . . .
H101 H 0.6552 0.0402 -0.0141 0.142 Uiso 1 1 calc R . .
N101 N 0.6286(6) 0.1405(5) 0.1067(4) 0.0841(19) Uani 1 1 d . . .
O101 O 0.6916(6) -0.0190(5) 0.0679(4) 0.128(2) Uani 1 1 d . . .
C102 C 0.6332(9) 0.1619(6) 0.2037(5) 0.122(3) Uani 1 1 d . . .
H10D H 0.5441 0.1565 0.2219 0.183 Uiso 1 1 calc R . .
H10E H 0.6806 0.2315 0.2388 0.183 Uiso 1 1 calc R . .
H10F H 0.6780 0.1121 0.2162 0.183 Uiso 1 1 calc R . .
C103 C 0.5870(8) 0.2142(6) 0.0736(5) 0.099(3) Uani 1 1 d . . .
H10A H 0.5864 0.1874 0.0066 0.148 Uiso 1 1 calc R . .
H10B H 0.6476 0.2794 0.1011 0.148 Uiso 1 1 calc R . .
H10C H 0.4990 0.2254 0.0909 0.148 Uiso 1 1 calc R . .
N111 N 0.1099(6) 0.1079(4) 0.1487(3) 0.0643(14) Uani 1 1 d . . .
O111 O 0.2860(7) 0.0683(5) 0.2038(4) 0.131(2) Uani 1 1 d . . .
C111 C 0.2385(13) 0.1189(9) 0.1671(7) 0.073(4) Uani 0.662(18) 1 d P A 1
H111 H 0.2948 0.1668 0.1515 0.088 Uiso 0.662(18) 1 calc PR A 1
C112 C 0.0175(15) 0.0438(9) 0.1772(8) 0.094(6) Uani 0.662(18) 1 d P A 1
H11D H 0.0644 0.0105 0.2093 0.141 Uiso 0.662(18) 1 calc PR A 1
H11E H -0.0357 -0.0088 0.1232 0.141 Uiso 0.662(18) 1 calc PR A 1
H11F H -0.0391 0.0859 0.2187 0.141 Uiso 0.662(18) 1 calc PR A 1
C113 C 0.0524(14) 0.1702(9) 0.1086(9) 0.073(4) Uani 0.662(18) 1 d P A 1
H11A H 0.1216 0.2096 0.0893 0.110 Uiso 0.662(18) 1 calc PR A 1
H11B H 0.0053 0.2176 0.1543 0.110 Uiso 0.662(18) 1 calc PR A 1
H11C H -0.0084 0.1254 0.0551 0.110 Uiso 0.662(18) 1 calc PR A 1
C121 C 0.153(4) 0.044(2) 0.183(2) 0.120(13) Uani 0.338(18) 1 d P A 2
H121 H 0.0991 -0.0101 0.1918 0.143 Uiso 0.338(18) 1 calc PR A 2
C122 C 0.178(4) 0.165(2) 0.1078(18) 0.141(18) Uani 0.338(18) 1 d P A 2
H12A H 0.2636 0.1965 0.1417 0.212 Uiso 0.338(18) 1 calc PR A 2
H12B H 0.1294 0.2197 0.1083 0.212 Uiso 0.338(18) 1 calc PR A 2
H12C H 0.1880 0.1213 0.0442 0.212 Uiso 0.338(18) 1 calc PR A 2
C123 C -0.042(3) 0.095(4) 0.133(3) 0.23(3) Uani 0.338(18) 1 d P A 2
H12D H -0.0822 0.0474 0.1593 0.348 Uiso 0.338(18) 1 calc PR A 2
H12E H -0.0686 0.0676 0.0673 0.348 Uiso 0.338(18) 1 calc PR A 2
H12F H -0.0693 0.1619 0.1636 0.348 Uiso 0.338(18) 1 calc PR A 2
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'
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'
Nd Nd -0.1943 3.0179 '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
_geom_angle_publ_flag
N71 Nd1 N11 121.99(11) . . ?
N71 Nd1 O2 140.56(10) . . ?
N11 Nd1 O2 97.40(10) . . ?
N71 Nd1 N51 70.57(10) . . ?
N11 Nd1 N51 118.41(10) . . ?
O2 Nd1 N51 93.81(10) . . ?
N71 Nd1 N31 119.07(11) . . ?
N11 Nd1 N31 70.61(11) . . ?
O2 Nd1 N31 69.34(10) . . ?
N51 Nd1 N31 162.38(10) . . ?
N71 Nd1 O1 92.55(10) . . ?
N11 Nd1 O1 145.35(10) . . ?
O2 Nd1 O1 48.32(10) . . ?
N51 Nd1 O1 67.53(10) . . ?
N31 Nd1 O1 96.34(10) . . ?
N71 Nd1 N21 71.05(10) . . ?
N11 Nd1 N21 61.94(11) . . ?
O2 Nd1 N21 138.84(10) . . ?
N51 Nd1 N21 70.38(10) . . ?
N31 Nd1 N21 125.71(10) . . ?
O1 Nd1 N21 137.84(10) . . ?
N71 Nd1 N81 62.49(10) . . ?
N11 Nd1 N81 70.97(10) . . ?
O2 Nd1 N81 139.58(10) . . ?
N51 Nd1 N81 126.10(10) . . ?
N31 Nd1 N81 70.29(10) . . ?
O1 Nd1 N81 136.17(10) . . ?
N21 Nd1 N81 70.58(10) . . ?
N71 Nd1 N41 68.94(11) . . ?
N11 Nd1 N41 125.52(10) . . ?
O2 Nd1 N41 87.39(11) . . ?
N51 Nd1 N41 115.31(11) . . ?
N31 Nd1 N41 60.61(11) . . ?
O1 Nd1 N41 66.29(10) . . ?
N21 Nd1 N41 133.77(10) . . ?
N81 Nd1 N41 71.03(10) . . ?
N71 Nd1 N61 125.91(10) . . ?
N11 Nd1 N61 68.77(10) . . ?
O2 Nd1 N61 67.44(11) . . ?
N51 Nd1 N61 60.67(10) . . ?
N31 Nd1 N61 114.33(11) . . ?
O1 Nd1 N61 89.60(10) . . ?
N21 Nd1 N61 71.77(10) . . ?
N81 Nd1 N61 134.17(10) . . ?
N41 Nd1 N61 153.41(11) . . ?
O3 N1 O2 122.3(4) . . ?
O3 N1 O1 121.5(4) . . ?
O2 N1 O1 116.2(4) . . ?
N1 O1 Nd1 96.5(2) . . ?
N1 O2 Nd1 99.0(2) . . ?
N35 B1 N15 110.2(4) . . ?
C12 N11 N15 105.9(3) . . ?
C12 N11 Nd1 122.8(3) . . ?
N15 N11 Nd1 131.2(3) . . ?
N11 C12 C13 110.7(4) . . ?
N11 C12 C22 119.4(4) . . ?
C13 C12 C22 129.9(4) . . ?
C14 C13 C12 104.6(4) . . ?
N15 C14 C13 109.5(4) . . ?
C14 N15 N11 109.2(4) . . ?
C14 N15 B1 129.0(4) . . ?
N11 N15 B1 121.7(4) . . ?
C26 N21 C22 116.5(4) . . ?
C26 N21 Nd1 123.7(3) . . ?
C22 N21 Nd1 119.8(3) . . ?
N21 C22 C23 122.1(4) . . ?
N21 C22 C12 115.9(4) . . ?
C23 C22 C12 122.0(4) . . ?
C24 C23 C22 119.6(4) . . ?
C25 C24 C23 118.4(5) . . ?
C24 C25 C26 119.7(4) . . ?
N21 C26 C25 123.6(4) . . ?
C32 N31 N35 106.7(3) . . ?
C32 N31 Nd1 121.7(3) . . ?
N35 N31 Nd1 130.6(3) . . ?
N31 C32 C33 110.0(4) . . ?
N31 C32 C42 119.5(4) . . ?
C33 C32 C42 130.5(4) . . ?
C34 C33 C32 104.8(4) . . ?
N35 C34 C33 109.6(4) . . ?
C34 N35 N31 108.9(4) . . ?
C34 N35 B1 130.1(4) . . ?
N31 N35 B1 121.0(3) . . ?
C46 N41 C42 116.8(4) . . ?
C46 N41 Nd1 121.8(3) . . ?
C42 N41 Nd1 120.2(3) . . ?
N41 C42 C43 121.4(5) . . ?
N41 C42 C32 115.4(4) . . ?
C43 C42 C32 123.2(4) . . ?
C44 C43 C42 119.9(5) . . ?
C43 C44 C45 119.6(5) . . ?
C44 C45 C46 118.3(5) . . ?
N41 C46 C45 123.9(5) . . ?
N75 B2 N55 108.0(4) . . ?
C52 N51 N55 105.9(3) . . ?
C52 N51 Nd1 121.6(3) . . ?
N55 N51 Nd1 129.8(2) . . ?
N51 C52 C53 111.2(4) . . ?
N51 C52 C62 118.9(3) . . ?
C53 C52 C62 129.9(4) . . ?
C54 C53 C52 104.2(4) . . ?
N55 C54 C53 109.0(4) . . ?
C54 N55 N51 109.6(3) . . ?
C54 N55 B2 129.1(4) . . ?
N51 N55 B2 121.2(3) . . ?
C66 N61 C62 116.6(4) . . ?
C66 N61 Nd1 123.2(3) . . ?
C62 N61 Nd1 120.0(3) . . ?
N61 C62 C63 123.1(4) . . ?
N61 C62 C52 115.7(4) . . ?
C63 C62 C52 121.2(4) . . ?
C64 C63 C62 118.9(4) . . ?
C63 C64 C65 118.7(4) . . ?
C66 C65 C64 119.0(4) . . ?
N61 C66 C65 123.6(4) . . ?
C72 N71 N75 105.8(3) . . ?
C72 N71 Nd1 122.3(3) . . ?
N75 N71 Nd1 131.9(2) . . ?
N71 C72 C73 111.3(4) . . ?
N71 C72 C82 119.4(3) . . ?
C73 C72 C82 129.3(4) . . ?
C74 C73 C72 103.9(4) . . ?
N75 C74 C73 109.7(4) . . ?
C74 N75 N71 109.3(3) . . ?
C74 N75 B2 128.7(4) . . ?
N71 N75 B2 122.0(3) . . ?
C86 N81 C82 116.6(3) . . ?
C86 N81 Nd1 124.7(3) . . ?
C82 N81 Nd1 118.7(2) . . ?
N81 C82 C83 122.3(4) . . ?
N81 C82 C72 116.9(3) . . ?
C83 C82 C72 120.8(4) . . ?
C84 C83 C82 118.9(4) . . ?
C85 C84 C83 119.3(4) . . ?
C84 C85 C86 118.7(4) . . ?
N81 C86 C85 124.2(4) . . ?
O101 C101 N101 127.9(9) . . ?
C101 N101 C102 118.7(8) . . ?
C101 N101 C103 121.7(7) . . ?
C102 N101 C103 119.6(7) . . ?
C111 N111 C121 62.8(16) . . ?
C111 N111 C122 68.2(18) . . ?
C121 N111 C122 129(2) . . ?
C111 N111 C112 122.6(8) . . ?
C121 N111 C112 60.6(14) . . ?
C122 N111 C112 168.2(18) . . ?
C111 N111 C113 122.0(8) . . ?
C121 N111 C113 174.9(19) . . ?
C122 N111 C113 55.3(16) . . ?
C112 N111 C113 114.9(9) . . ?
C111 N111 C123 176.4(19) . . ?
C121 N111 C123 115(3) . . ?
C122 N111 C123 115(2) . . ?
C112 N111 C123 55(2) . . ?
C113 N111 C123 60.5(19) . . ?
C111 O111 C121 64.6(11) . . ?
O111 C111 N111 121.6(11) . . ?
N111 C121 O111 111(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 N71 2.578(3) . ?
Nd1 N11 2.586(3) . ?
Nd1 O2 2.590(3) . ?
Nd1 N51 2.622(3) . ?
Nd1 N31 2.624(3) . ?
Nd1 O1 2.633(3) . ?
Nd1 N21 2.711(4) . ?
Nd1 N81 2.711(3) . ?
Nd1 N41 2.712(4) . ?
Nd1 N61 2.729(3) . ?
N1 O3 1.232(4) . ?
N1 O2 1.254(4) . ?
N1 O1 1.265(4) . ?
B1 N35 1.538(7) . ?
B1 N15 1.538(7) . ?
N11 C12 1.346(5) . ?
N11 N15 1.366(4) . ?
C12 C13 1.384(6) . ?
C12 C22 1.472(6) . ?
C13 C14 1.366(7) . ?
C14 N15 1.339(6) . ?
N21 C26 1.352(5) . ?
N21 C22 1.358(5) . ?
C22 C23 1.393(6) . ?
C23 C24 1.380(6) . ?
C24 C25 1.365(6) . ?
C25 C26 1.372(6) . ?
N31 C32 1.347(5) . ?
N31 N35 1.363(5) . ?
C32 C33 1.400(6) . ?
C32 C42 1.448(6) . ?
C33 C34 1.361(7) . ?
C34 N35 1.352(6) . ?
N41 C46 1.348(6) . ?
N41 C42 1.352(5) . ?
C42 C43 1.398(7) . ?
C43 C44 1.356(8) . ?
C44 C45 1.368(7) . ?
C45 C46 1.375(7) . ?
B2 N75 1.549(6) . ?
B2 N55 1.550(6) . ?
N51 C52 1.349(5) . ?
N51 N55 1.362(4) . ?
C52 C53 1.391(5) . ?
C52 C62 1.463(6) . ?
C53 C54 1.380(6) . ?
C54 N55 1.351(5) . ?
N61 C66 1.343(5) . ?
N61 C62 1.353(5) . ?
C62 C63 1.388(6) . ?
C63 C64 1.379(6) . ?
C64 C65 1.381(6) . ?
C65 C66 1.380(6) . ?
N71 C72 1.347(5) . ?
N71 N75 1.363(4) . ?
C72 C73 1.385(6) . ?
C72 C82 1.475(5) . ?
C73 C74 1.375(6) . ?
C74 N75 1.342(5) . ?
N81 C86 1.350(5) . ?
N81 C82 1.352(5) . ?
C82 C83 1.403(5) . ?
C83 C84 1.380(6) . ?
C84 C85 1.369(6) . ?
C85 C86 1.376(6) . ?
C101 O101 1.240(10) . ?
C101 N101 1.342(11) . ?
N101 C102 1.446(8) . ?
N101 C103 1.457(8) . ?
N111 C111 1.334(12) . ?
N111 C121 1.35(2) . ?
N111 C122 1.37(3) . ?
N111 C112 1.440(12) . ?
N111 C113 1.457(11) . ?
N111 C123 1.56(3) . ?
O111 C111 1.233(11) . ?
O111 C121 1.37(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139154625
