#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014878.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_7014878
loop_
_publ_author_name
'Zhang, Furen'
'Song, Haibin'
'Zi, Guofu'
_publ_section_title
;
 Synthesis and catalytic activity of group 5 metal amides with chiral
 biaryldiamine-based ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1547
_journal_page_last               1566
_journal_paper_doi               10.1039/c0dt01229g
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C56 H69 N6 Nb O2'
_chemical_formula_sum            'C56 H69 N6 Nb O2'
_chemical_formula_weight         951.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1691(3)
_cell_length_b                   13.4302(4)
_cell_length_c                   32.5935(9)
_cell_measurement_reflns_used    14984
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.2
_cell_volume                     5764.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            41838
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.9379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         13705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0433
_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)+(0.0617P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                12696
_reflns_number_total             13705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01229G.TXT
_cod_data_source_block           compound29
_cod_database_code               7014878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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
Nb1 Nb 0.633694(16) 0.880205(15) 0.061200(7) 0.02425(7) Uani 1 1 d . . .
O1 O 0.55322(16) 0.96217(13) 0.11001(6) 0.0317(4) Uani 1 1 d . . .
O2 O 0.76029(14) 0.91040(13) 0.10177(6) 0.0290(4) Uani 1 1 d . . .
N1 N 0.53390(17) 0.80045(16) 0.10474(7) 0.0246(5) Uani 1 1 d . . .
N2 N 0.70842(19) 0.65667(17) 0.14478(8) 0.0369(6) Uani 1 1 d . . .
N3 N 0.72191(16) 1.02555(14) 0.05722(7) 0.0244(4) Uani 1 1 d . . .
N4 N 0.54114(19) 1.20124(18) 0.08682(8) 0.0370(6) Uani 1 1 d . . .
N5 N 0.67700(18) 0.75371(17) 0.03910(7) 0.0313(5) Uani 1 1 d . . .
N6 N 0.53351(18) 0.91791(19) 0.01877(8) 0.0341(5) Uani 1 1 d . . .
C1 C 0.4917(2) 0.64442(19) 0.14254(8) 0.0263(5) Uani 1 1 d . . .
C2 C 0.48564(19) 0.70583(18) 0.10786(8) 0.0249(5) Uani 1 1 d . . .
C3 C 0.4361(2) 0.6726(2) 0.07263(8) 0.0285(6) Uani 1 1 d . . .
H3 H 0.4332 0.7140 0.0490 0.034 Uiso 1 1 calc R . .
C4 C 0.3914(2) 0.5797(2) 0.07194(9) 0.0330(6) Uani 1 1 d . . .
H4 H 0.3573 0.5575 0.0479 0.040 Uiso 1 1 calc R . .
C5 C 0.3961(2) 0.5190(2) 0.10606(9) 0.0354(6) Uani 1 1 d . . .
H5 H 0.3644 0.4554 0.1056 0.042 Uiso 1 1 calc R . .
C6 C 0.4468(2) 0.5501(2) 0.14102(9) 0.0319(6) Uani 1 1 d . . .
C7 C 0.4521(3) 0.4778(2) 0.17678(10) 0.0443(8) Uani 1 1 d . . .
H7A H 0.4049 0.4992 0.1983 0.066 Uiso 1 1 calc R . .
H7B H 0.5214 0.4767 0.1878 0.066 Uiso 1 1 calc R . .
H7C H 0.4334 0.4110 0.1674 0.066 Uiso 1 1 calc R . .
C8 C 0.5474(2) 0.67707(19) 0.18014(8) 0.0318(6) Uani 1 1 d . . .
C9 C 0.6542(2) 0.6837(2) 0.18034(9) 0.0346(6) Uani 1 1 d . . .
C10 C 0.7036(3) 0.7169(2) 0.21594(11) 0.0468(8) Uani 1 1 d . . .
H10 H 0.7754 0.7234 0.2158 0.056 Uiso 1 1 calc R . .
C11 C 0.6509(3) 0.7400(3) 0.25069(11) 0.0544(10) Uani 1 1 d . . .
H11 H 0.6859 0.7613 0.2746 0.065 Uiso 1 1 calc R . .
C12 C 0.5447(3) 0.7322(3) 0.25091(11) 0.0501(9) Uani 1 1 d . . .
H12 H 0.5083 0.7483 0.2752 0.060 Uiso 1 1 calc R . .
C13 C 0.4916(3) 0.7012(2) 0.21626(9) 0.0377(7) Uani 1 1 d . . .
C14 C 0.3790(2) 0.6952(2) 0.21777(9) 0.0390(7) Uani 1 1 d . . .
H14A H 0.3518 0.6953 0.1898 0.059 Uiso 1 1 calc R . .
H14B H 0.3522 0.7527 0.2328 0.059 Uiso 1 1 calc R . .
H14C H 0.3587 0.6337 0.2317 0.059 Uiso 1 1 calc R . .
C15 C 0.8105(3) 0.6979(3) 0.14063(12) 0.0484(8) Uani 1 1 d . . .
H15A H 0.8077 0.7704 0.1439 0.073 Uiso 1 1 calc R . .
H15B H 0.8375 0.6816 0.1134 0.073 Uiso 1 1 calc R . .
H15C H 0.8546 0.6695 0.1618 0.073 Uiso 1 1 calc R . .
C16 C 0.7135(3) 0.5472(2) 0.13924(11) 0.0458(8) Uani 1 1 d . . .
H16A H 0.7549 0.5180 0.1611 0.069 Uiso 1 1 calc R . .
H16B H 0.7442 0.5320 0.1126 0.069 Uiso 1 1 calc R . .
H16C H 0.6448 0.5193 0.1404 0.069 Uiso 1 1 calc R . .
C17 C 0.5030(2) 0.8842(2) 0.12182(8) 0.0284(5) Uani 1 1 d . . .
C18 C 0.4190(2) 0.90065(19) 0.15125(8) 0.0298(6) Uani 1 1 d . . .
C19 C 0.4435(2) 0.9405(2) 0.19006(9) 0.0319(6) Uani 1 1 d . . .
C20 C 0.3656(3) 0.9625(2) 0.21702(9) 0.0367(6) Uani 1 1 d . . .
H20 H 0.3816 0.9887 0.2433 0.044 Uiso 1 1 calc R . .
C21 C 0.2642(3) 0.9473(2) 0.20656(10) 0.0412(7) Uani 1 1 d . . .
C22 C 0.2414(2) 0.9119(2) 0.16773(10) 0.0409(7) Uani 1 1 d . . .
H22 H 0.1723 0.9024 0.1603 0.049 Uiso 1 1 calc R . .
C23 C 0.3168(2) 0.8897(2) 0.13921(9) 0.0339(6) Uani 1 1 d . . .
C24 C 0.5517(2) 0.9598(2) 0.20210(10) 0.0406(7) Uani 1 1 d . . .
H24A H 0.5951 0.9068 0.1912 0.061 Uiso 1 1 calc R . .
H24B H 0.5571 0.9611 0.2321 0.061 Uiso 1 1 calc R . .
H24C H 0.5735 1.0241 0.1909 0.061 Uiso 1 1 calc R . .
C25 C 0.1801(3) 0.9714(3) 0.23650(11) 0.0575(10) Uani 1 1 d . . .
H25A H 0.1690 0.9144 0.2547 0.086 Uiso 1 1 calc R . .
H25B H 0.1175 0.9857 0.2213 0.086 Uiso 1 1 calc R . .
H25C H 0.1992 1.0297 0.2528 0.086 Uiso 1 1 calc R . .
C26 C 0.2880(3) 0.8616(3) 0.09572(10) 0.0479(8) Uani 1 1 d . . .
H26A H 0.2847 0.7889 0.0933 0.072 Uiso 1 1 calc R . .
H26B H 0.3391 0.8875 0.0766 0.072 Uiso 1 1 calc R . .
H26C H 0.2215 0.8902 0.0891 0.072 Uiso 1 1 calc R . .
C27 C 0.73187(19) 1.20866(19) 0.04247(9) 0.0256(5) Uani 1 1 d . . .
C28 C 0.72831(18) 1.1087(2) 0.03032(8) 0.0262(5) Uani 1 1 d . . .
C29 C 0.7223(2) 1.0838(2) -0.01152(9) 0.0327(6) Uani 1 1 d . . .
H29 H 0.7151 1.0162 -0.0195 0.039 Uiso 1 1 calc R . .
C30 C 0.7268(2) 1.1582(2) -0.04116(9) 0.0389(7) Uani 1 1 d . . .
H30 H 0.7239 1.1417 -0.0695 0.047 Uiso 1 1 calc R . .
C31 C 0.7357(2) 1.2575(2) -0.02889(10) 0.0392(7) Uani 1 1 d . . .
H31 H 0.7412 1.3081 -0.0491 0.047 Uiso 1 1 calc R . .
C32 C 0.7365(2) 1.2830(2) 0.01180(9) 0.0317(6) Uani 1 1 d . . .
C33 C 0.7352(2) 1.3926(2) 0.02271(10) 0.0370(7) Uani 1 1 d . . .
H33A H 0.7375 1.4324 -0.0025 0.056 Uiso 1 1 calc R . .
H33B H 0.7943 1.4083 0.0398 0.056 Uiso 1 1 calc R . .
H33C H 0.6729 1.4080 0.0379 0.056 Uiso 1 1 calc R . .
C34 C 0.7236(2) 1.24071(18) 0.08673(9) 0.0294(6) Uani 1 1 d . . .
C35 C 0.6286(3) 1.23412(19) 0.10741(9) 0.0359(6) Uani 1 1 d . . .
C36 C 0.6247(3) 1.2604(2) 0.14850(10) 0.0467(8) Uani 1 1 d . . .
H36 H 0.5626 1.2547 0.1631 0.056 Uiso 1 1 calc R . .
C37 C 0.7121(3) 1.2957(2) 0.16885(11) 0.0532(10) Uani 1 1 d . . .
H37 H 0.7084 1.3129 0.1971 0.064 Uiso 1 1 calc R . .
C38 C 0.8016(3) 1.3052(2) 0.14837(10) 0.0425(8) Uani 1 1 d . . .
H38 H 0.8597 1.3296 0.1624 0.051 Uiso 1 1 calc R . .
C39 C 0.8089(2) 1.27953(19) 0.10720(9) 0.0323(6) Uani 1 1 d . . .
C40 C 0.9093(2) 1.2935(2) 0.08593(10) 0.0390(7) Uani 1 1 d . . .
H40A H 0.9186 1.3641 0.0793 0.059 Uiso 1 1 calc R . .
H40B H 0.9104 1.2542 0.0606 0.059 Uiso 1 1 calc R . .
H40C H 0.9642 1.2715 0.1041 0.059 Uiso 1 1 calc R . .
C41 C 0.5049(2) 1.2661(2) 0.05377(12) 0.0490(9) Uani 1 1 d . . .
H41A H 0.4953 1.3337 0.0644 0.073 Uiso 1 1 calc R . .
H41B H 0.4402 1.2407 0.0433 0.073 Uiso 1 1 calc R . .
H41C H 0.5551 1.2672 0.0316 0.073 Uiso 1 1 calc R . .
C42 C 0.4555(3) 1.1727(3) 0.11240(12) 0.0525(9) Uani 1 1 d . . .
H42A H 0.4800 1.1344 0.1360 0.079 Uiso 1 1 calc R . .
H42B H 0.4084 1.1317 0.0964 0.079 Uiso 1 1 calc R . .
H42C H 0.4204 1.2326 0.1220 0.079 Uiso 1 1 calc R . .
C43 C 0.7853(2) 0.99526(18) 0.08597(8) 0.0244(5) Uani 1 1 d . . .
C44 C 0.88352(19) 1.03839(17) 0.09998(8) 0.0248(5) Uani 1 1 d . . .
C45 C 0.8930(2) 1.06324(18) 0.14165(8) 0.0273(6) Uani 1 1 d . . .
C46 C 0.9877(2) 1.0984(2) 0.15544(9) 0.0323(6) Uani 1 1 d . . .
H46 H 0.9946 1.1176 0.1834 0.039 Uiso 1 1 calc R . .
C47 C 1.0706(2) 1.1060(2) 0.12993(9) 0.0340(6) Uani 1 1 d . . .
C48 C 1.0598(2) 1.0748(2) 0.08945(10) 0.0358(6) Uani 1 1 d . . .
H48 H 1.1175 1.0754 0.0720 0.043 Uiso 1 1 calc R . .
C49 C 0.9669(2) 1.0424(2) 0.07365(9) 0.0295(6) Uani 1 1 d . . .
C50 C 0.8056(2) 1.0525(2) 0.17070(8) 0.0326(6) Uani 1 1 d . . .
H50A H 0.7427 1.0729 0.1570 0.049 Uiso 1 1 calc R . .
H50B H 0.8169 1.0947 0.1948 0.049 Uiso 1 1 calc R . .
H50C H 0.7998 0.9829 0.1794 0.049 Uiso 1 1 calc R . .
C51 C 1.1687(2) 1.1507(3) 0.14516(11) 0.0456(8) Uani 1 1 d . . .
H51A H 1.1701 1.2219 0.1387 0.068 Uiso 1 1 calc R . .
H51B H 1.2261 1.1175 0.1318 0.068 Uiso 1 1 calc R . .
H51C H 1.1736 1.1417 0.1749 0.068 Uiso 1 1 calc R . .
C52 C 0.9612(2) 1.0132(2) 0.02914(10) 0.0402(7) Uani 1 1 d . . .
H52A H 0.9278 1.0662 0.0135 0.060 Uiso 1 1 calc R . .
H52B H 0.9222 0.9514 0.0265 0.060 Uiso 1 1 calc R . .
H52C H 1.0300 1.0029 0.0185 0.060 Uiso 1 1 calc R . .
C53 C 0.7450(2) 0.8172(2) 0.01804(10) 0.0352(7) Uani 1 1 d . . .
H53A H 0.7335 0.8280 -0.0116 0.042 Uiso 1 1 calc R . .
H53B H 0.8172 0.8163 0.0265 0.042 Uiso 1 1 calc R . .
C54 C 0.6787(3) 0.6462(2) 0.03674(11) 0.0432(8) Uani 1 1 d . . .
H54A H 0.6683 0.6254 0.0082 0.065 Uiso 1 1 calc R . .
H54B H 0.6244 0.6188 0.0539 0.065 Uiso 1 1 calc R . .
H54C H 0.7445 0.6216 0.0464 0.065 Uiso 1 1 calc R . .
C55 C 0.4869(2) 1.0162(3) 0.01927(11) 0.0473(8) Uani 1 1 d . . .
H55A H 0.5013 1.0504 -0.0067 0.071 Uiso 1 1 calc R . .
H55B H 0.5148 1.0551 0.0421 0.071 Uiso 1 1 calc R . .
H55C H 0.4133 1.0094 0.0227 0.071 Uiso 1 1 calc R . .
C56 C 0.5042(3) 0.8604(3) -0.01782(11) 0.0560(10) Uani 1 1 d . . .
H56A H 0.4309 0.8474 -0.0171 0.084 Uiso 1 1 calc R . .
H56B H 0.5410 0.7970 -0.0181 0.084 Uiso 1 1 calc R . .
H56C H 0.5210 0.8984 -0.0426 0.084 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'
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'
Nb Nb -2.0727 0.6215 '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
N5 Nb1 N6 99.30(11) . . ?
N5 Nb1 O2 99.50(9) . . ?
N6 Nb1 O2 153.19(9) . . ?
N5 Nb1 C53 39.35(10) . . ?
N6 Nb1 C53 95.51(12) . . ?
O2 Nb1 C53 87.10(10) . . ?
N5 Nb1 O1 148.19(9) . . ?
N6 Nb1 O1 93.21(9) . . ?
O2 Nb1 O1 80.57(8) . . ?
C53 Nb1 O1 166.62(10) . . ?
N5 Nb1 N1 89.36(9) . . ?
N6 Nb1 N1 100.16(9) . . ?
O2 Nb1 N1 98.99(8) . . ?
C53 Nb1 N1 128.31(10) . . ?
O1 Nb1 N1 59.55(7) . . ?
N5 Nb1 N3 125.63(9) . . ?
N6 Nb1 N3 94.65(9) . . ?
O2 Nb1 N3 58.75(7) . . ?
C53 Nb1 N3 87.32(9) . . ?
O1 Nb1 N3 81.85(7) . . ?
N1 Nb1 N3 139.09(8) . . ?
N5 Nb1 C17 119.55(9) . . ?
N6 Nb1 C17 94.81(9) . . ?
O2 Nb1 C17 92.36(8) . . ?
C53 Nb1 C17 158.00(10) . . ?
O1 Nb1 C17 29.60(8) . . ?
N1 Nb1 C17 30.21(8) . . ?
N3 Nb1 C17 111.13(8) . . ?
N5 Nb1 C43 113.83(9) . . ?
N6 Nb1 C43 124.49(9) . . ?
O2 Nb1 C43 28.98(7) . . ?
C53 Nb1 C43 85.25(10) . . ?
O1 Nb1 C43 81.44(8) . . ?
N1 Nb1 C43 122.32(8) . . ?
N3 Nb1 C43 29.85(7) . . ?
C17 Nb1 C43 104.65(8) . . ?
C17 O1 Nb1 93.23(15) . . ?
C43 O2 Nb1 96.75(16) . . ?
C17 N1 C2 126.4(2) . . ?
C17 N1 Nb1 92.34(16) . . ?
C2 N1 Nb1 138.00(17) . . ?
C9 N2 C15 116.4(3) . . ?
C9 N2 C16 112.2(3) . . ?
C15 N2 C16 108.9(3) . . ?
C43 N3 C28 130.0(2) . . ?
C43 N3 Nb1 91.02(15) . . ?
C28 N3 Nb1 137.67(17) . . ?
C35 N4 C42 116.4(3) . . ?
C35 N4 C41 115.6(2) . . ?
C42 N4 C41 109.0(3) . . ?
C53 N5 C54 124.5(2) . . ?
C53 N5 Nb1 80.68(15) . . ?
C54 N5 Nb1 154.5(2) . . ?
C55 N6 C56 112.0(3) . . ?
C55 N6 Nb1 120.4(2) . . ?
C56 N6 Nb1 127.4(2) . . ?
C6 C1 C2 118.7(2) . . ?
C6 C1 C8 120.2(2) . . ?
C2 C1 C8 121.1(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 N1 115.8(2) . . ?
C1 C2 N1 123.8(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 117.4(3) . . ?
C1 C6 C7 122.1(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 119.7(3) . . ?
C9 C8 C1 120.8(3) . . ?
C13 C8 C1 119.5(3) . . ?
C10 C9 N2 121.8(3) . . ?
C10 C9 C8 119.1(3) . . ?
N2 C9 C8 119.1(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 118.7(3) . . ?
C12 C13 C14 119.4(3) . . ?
C8 C13 C14 122.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 N1 114.0(2) . . ?
O1 C17 C18 117.0(2) . . ?
N1 C17 C18 129.1(2) . . ?
O1 C17 Nb1 57.18(12) . . ?
N1 C17 Nb1 57.45(13) . . ?
C18 C17 Nb1 169.13(19) . . ?
C23 C18 C19 120.5(2) . . ?
C23 C18 C17 121.2(2) . . ?
C19 C18 C17 117.8(2) . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 C24 120.1(3) . . ?
C18 C19 C24 121.1(3) . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 C25 120.3(3) . . ?
C20 C21 C25 120.9(3) . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 118.2(3) . . ?
C22 C23 C26 119.9(3) . . ?
C18 C23 C26 121.7(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.6(3) . . ?
C28 C27 C34 122.8(2) . . ?
C32 C27 C34 118.5(2) . . ?
C27 C28 C29 120.3(2) . . ?
C27 C28 N3 125.5(2) . . ?
C29 C28 N3 114.0(2) . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 120.5(3) . . ?
C31 C32 C33 118.0(3) . . ?
C27 C32 C33 121.3(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 120.0(3) . . ?
C39 C34 C27 120.1(3) . . ?
C35 C34 C27 119.9(3) . . ?
C36 C35 N4 120.7(3) . . ?
C36 C35 C34 118.3(3) . . ?
N4 C35 C34 120.9(3) . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 119.7(3) . . ?
C38 C39 C40 118.4(3) . . ?
C34 C39 C40 122.0(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C43 N3 113.2(2) . . ?
O2 C43 C44 116.2(2) . . ?
N3 C43 C44 130.3(2) . . ?
O2 C43 Nb1 54.27(13) . . ?
N3 C43 Nb1 59.13(13) . . ?
C44 C43 Nb1 167.03(17) . . ?
C49 C44 C45 121.1(2) . . ?
C49 C44 C43 120.7(2) . . ?
C45 C44 C43 117.8(2) . . ?
C44 C45 C46 117.9(2) . . ?
C44 C45 C50 121.3(2) . . ?
C46 C45 C50 120.8(2) . . ?
C47 C46 C45 122.3(3) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C46 C47 C48 118.0(3) . . ?
C46 C47 C51 120.7(3) . . ?
C48 C47 C51 121.3(3) . . ?
C47 C48 C49 122.2(3) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
C44 C49 C48 118.4(3) . . ?
C44 C49 C52 123.0(3) . . ?
C48 C49 C52 118.7(3) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 Nb1 59.97(13) . . ?
N5 C53 H53A 117.8 . . ?
Nb1 C53 H53A 117.8 . . ?
N5 C53 H53B 117.8 . . ?
Nb1 C53 H53B 117.8 . . ?
H53A C53 H53B 114.9 . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N6 C55 H55A 109.5 . . ?
N6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 H56A 109.5 . . ?
N6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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
Nb1 N5 1.931(2) . ?
Nb1 N6 1.977(2) . ?
Nb1 O2 2.1663(18) . ?
Nb1 C53 2.201(3) . ?
Nb1 O1 2.2058(18) . ?
Nb1 N1 2.211(2) . ?
Nb1 N3 2.275(2) . ?
Nb1 C17 2.621(3) . ?
Nb1 C43 2.650(3) . ?
O1 C17 1.296(3) . ?
O2 C43 1.293(3) . ?
N1 C17 1.320(3) . ?
N1 C2 1.424(3) . ?
N2 C9 1.409(4) . ?
N2 C15 1.460(4) . ?
N2 C16 1.482(4) . ?
N3 C43 1.319(3) . ?
N3 C28 1.422(3) . ?
N4 C35 1.405(4) . ?
N4 C42 1.454(4) . ?
N4 C41 1.465(4) . ?
N5 C53 1.415(4) . ?
N5 C54 1.446(4) . ?
N6 C55 1.456(4) . ?
N6 C56 1.473(4) . ?
C1 C6 1.399(4) . ?
C1 C2 1.402(4) . ?
C1 C8 1.494(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.518(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.410(4) . ?
C8 C13 1.424(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.364(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.486(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.481(4) . ?
C18 C23 1.410(4) . ?
C18 C19 1.410(4) . ?
C19 C20 1.383(4) . ?
C19 C24 1.501(4) . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 C25 1.512(4) . ?
C22 C23 1.393(4) . ?
C22 H22 0.9500 . ?
C23 C26 1.515(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.400(4) . ?
C27 C32 1.414(4) . ?
C27 C34 1.509(4) . ?
C28 C29 1.407(4) . ?
C29 C30 1.391(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.370(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.515(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.407(4) . ?
C34 C35 1.424(4) . ?
C35 C36 1.386(4) . ?
C36 C37 1.410(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.361(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.504(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.489(4) . ?
C44 C49 1.394(4) . ?
C44 C45 1.404(4) . ?
C45 C46 1.407(4) . ?
C45 C50 1.498(4) . ?
C46 C47 1.376(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(4) . ?
C47 C51 1.508(4) . ?
C48 C49 1.397(4) . ?
C48 H48 0.9500 . ?
C49 C52 1.505(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Nb1 O1 C17 -19.3(3) . . . . ?
N6 Nb1 O1 C17 94.09(17) . . . . ?
O2 Nb1 O1 C17 -112.16(16) . . . . ?
C53 Nb1 O1 C17 -135.3(4) . . . . ?
N1 Nb1 O1 C17 -5.81(15) . . . . ?
N3 Nb1 O1 C17 -171.67(17) . . . . ?
C43 Nb1 O1 C17 -141.50(16) . . . . ?
N5 Nb1 O2 C43 122.91(16) . . . . ?
N6 Nb1 O2 C43 -11.1(3) . . . . ?
C53 Nb1 O2 C43 85.42(17) . . . . ?
O1 Nb1 O2 C43 -89.35(15) . . . . ?
N1 Nb1 O2 C43 -146.24(15) . . . . ?
N3 Nb1 O2 C43 -3.21(14) . . . . ?
C17 Nb1 O2 C43 -116.60(16) . . . . ?
N5 Nb1 N1 C17 178.63(17) . . . . ?
N6 Nb1 N1 C17 -82.04(17) . . . . ?
O2 Nb1 N1 C17 79.11(16) . . . . ?
C53 Nb1 N1 C17 172.55(17) . . . . ?
O1 Nb1 N1 C17 5.70(14) . . . . ?
N3 Nb1 N1 C17 27.4(2) . . . . ?
C43 Nb1 N1 C17 60.53(18) . . . . ?
N5 Nb1 N1 C2 -22.5(3) . . . . ?
N6 Nb1 N1 C2 76.8(3) . . . . ?
O2 Nb1 N1 C2 -122.0(3) . . . . ?
C53 Nb1 N1 C2 -28.6(3) . . . . ?
O1 Nb1 N1 C2 164.5(3) . . . . ?
N3 Nb1 N1 C2 -173.8(2) . . . . ?
C17 Nb1 N1 C2 158.8(4) . . . . ?
C43 Nb1 N1 C2 -140.6(2) . . . . ?
N5 Nb1 N3 C43 -75.49(18) . . . . ?
N6 Nb1 N3 C43 179.57(16) . . . . ?
O2 Nb1 N3 C43 3.12(14) . . . . ?
C53 Nb1 N3 C43 -85.11(17) . . . . ?
O1 Nb1 N3 C43 86.99(15) . . . . ?
N1 Nb1 N3 C43 68.23(19) . . . . ?
C17 Nb1 N3 C43 82.59(16) . . . . ?
N5 Nb1 N3 C28 91.3(3) . . . . ?
N6 Nb1 N3 C28 -13.6(3) . . . . ?
O2 Nb1 N3 C28 170.0(3) . . . . ?
C53 Nb1 N3 C28 81.7(3) . . . . ?
O1 Nb1 N3 C28 -106.2(2) . . . . ?
N1 Nb1 N3 C28 -124.9(2) . . . . ?
C17 Nb1 N3 C28 -110.6(2) . . . . ?
C43 Nb1 N3 C28 166.8(3) . . . . ?
N6 Nb1 N5 C53 87.35(18) . . . . ?
O2 Nb1 N5 C53 -73.45(18) . . . . ?
O1 Nb1 N5 C53 -160.84(18) . . . . ?
N1 Nb1 N5 C53 -172.46(17) . . . . ?
N3 Nb1 N5 C53 -15.3(2) . . . . ?
C17 Nb1 N5 C53 -171.67(16) . . . . ?
C43 Nb1 N5 C53 -47.05(19) . . . . ?
N6 Nb1 N5 C54 -101.2(5) . . . . ?
O2 Nb1 N5 C54 98.0(5) . . . . ?
C53 Nb1 N5 C54 171.4(6) . . . . ?
O1 Nb1 N5 C54 10.6(6) . . . . ?
N1 Nb1 N5 C54 -1.1(5) . . . . ?
N3 Nb1 N5 C54 156.1(5) . . . . ?
C17 Nb1 N5 C54 -0.3(6) . . . . ?
C43 Nb1 N5 C54 124.4(5) . . . . ?
N5 Nb1 N6 C55 -172.7(2) . . . . ?
O2 Nb1 N6 C55 -38.7(3) . . . . ?
C53 Nb1 N6 C55 -133.2(2) . . . . ?
O1 Nb1 N6 C55 36.6(2) . . . . ?
N1 Nb1 N6 C55 96.3(2) . . . . ?
N3 Nb1 N6 C55 -45.5(2) . . . . ?
C17 Nb1 N6 C55 66.3(2) . . . . ?
C43 Nb1 N6 C55 -45.2(3) . . . . ?
N5 Nb1 N6 C56 0.8(3) . . . . ?
O2 Nb1 N6 C56 134.8(3) . . . . ?
C53 Nb1 N6 C56 40.4(3) . . . . ?
O1 Nb1 N6 C56 -149.8(3) . . . . ?
N1 Nb1 N6 C56 -90.2(3) . . . . ?
N3 Nb1 N6 C56 128.1(3) . . . . ?
C17 Nb1 N6 C56 -120.2(3) . . . . ?
C43 Nb1 N6 C56 128.4(2) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C8 C1 C2 C3 177.9(3) . . . . ?
C6 C1 C2 N1 -175.8(2) . . . . ?
C8 C1 C2 N1 2.6(4) . . . . ?
C17 N1 C2 C3 107.5(3) . . . . ?
Nb1 N1 C2 C3 -45.9(4) . . . . ?
C17 N1 C2 C1 -76.9(4) . . . . ?
Nb1 N1 C2 C1 129.7(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
N1 C2 C3 C4 176.8(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C4 C5 C6 C7 -177.8(3) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
C8 C1 C6 C5 -179.2(3) . . . . ?
C2 C1 C6 C7 178.4(3) . . . . ?
C8 C1 C6 C7 0.0(4) . . . . ?
C6 C1 C8 C9 107.4(3) . . . . ?
C2 C1 C8 C9 -70.9(4) . . . . ?
C6 C1 C8 C13 -72.2(3) . . . . ?
C2 C1 C8 C13 109.5(3) . . . . ?
C15 N2 C9 C10 -22.0(4) . . . . ?
C16 N2 C9 C10 104.4(3) . . . . ?
C15 N2 C9 C8 158.0(3) . . . . ?
C16 N2 C9 C8 -75.6(3) . . . . ?
C13 C8 C9 C10 -1.9(4) . . . . ?
C1 C8 C9 C10 178.5(3) . . . . ?
C13 C8 C9 N2 178.1(2) . . . . ?
C1 C8 C9 N2 -1.5(4) . . . . ?
N2 C9 C10 C11 -178.0(3) . . . . ?
C8 C9 C10 C11 2.0(5) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C8 0.1(5) . . . . ?
C11 C12 C13 C14 -179.2(3) . . . . ?
C9 C8 C13 C12 0.9(4) . . . . ?
C1 C8 C13 C12 -179.5(3) . . . . ?
C9 C8 C13 C14 -179.8(3) . . . . ?
C1 C8 C13 C14 -0.2(4) . . . . ?
Nb1 O1 C17 N1 9.2(2) . . . . ?
Nb1 O1 C17 C18 -169.4(2) . . . . ?
C2 N1 C17 O1 -171.7(2) . . . . ?
Nb1 N1 C17 O1 -9.2(2) . . . . ?
C2 N1 C17 C18 6.7(4) . . . . ?
Nb1 N1 C17 C18 169.3(3) . . . . ?
C2 N1 C17 Nb1 -162.5(3) . . . . ?
N5 Nb1 C17 O1 168.43(16) . . . . ?
N6 Nb1 C17 O1 -88.03(17) . . . . ?
O2 Nb1 C17 O1 66.12(16) . . . . ?
C53 Nb1 C17 O1 154.2(3) . . . . ?
N1 Nb1 C17 O1 170.0(3) . . . . ?
N3 Nb1 C17 O1 8.85(18) . . . . ?
C43 Nb1 C17 O1 39.52(17) . . . . ?
N5 Nb1 C17 N1 -1.58(19) . . . . ?
N6 Nb1 C17 N1 101.96(17) . . . . ?
O2 Nb1 C17 N1 -103.89(16) . . . . ?
C53 Nb1 C17 N1 -15.8(4) . . . . ?
O1 Nb1 C17 N1 -170.0(3) . . . . ?
N3 Nb1 C17 N1 -161.16(15) . . . . ?
C43 Nb1 C17 N1 -130.49(16) . . . . ?
N5 Nb1 C17 C18 -131.5(10) . . . . ?
N6 Nb1 C17 C18 -28.0(10) . . . . ?
O2 Nb1 C17 C18 126.2(10) . . . . ?
C53 Nb1 C17 C18 -145.7(10) . . . . ?
O1 Nb1 C17 C18 60.1(10) . . . . ?
N1 Nb1 C17 C18 -129.9(11) . . . . ?
N3 Nb1 C17 C18 68.9(10) . . . . ?
C43 Nb1 C17 C18 99.6(10) . . . . ?
O1 C17 C18 C23 109.5(3) . . . . ?
N1 C17 C18 C23 -68.9(4) . . . . ?
Nb1 C17 C18 C23 54.7(11) . . . . ?
O1 C17 C18 C19 -62.2(3) . . . . ?
N1 C17 C18 C19 119.4(3) . . . . ?
Nb1 C17 C18 C19 -117.0(10) . . . . ?
C23 C18 C19 C20 4.1(4) . . . . ?
C17 C18 C19 C20 175.8(2) . . . . ?
C23 C18 C19 C24 -175.3(3) . . . . ?
C17 C18 C19 C24 -3.6(4) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C24 C19 C20 C21 178.8(3) . . . . ?
C19 C20 C21 C22 -1.9(5) . . . . ?
C19 C20 C21 C25 179.7(3) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C25 C21 C22 C23 179.4(3) . . . . ?
C21 C22 C23 C18 2.3(5) . . . . ?
C21 C22 C23 C26 -173.5(3) . . . . ?
C19 C18 C23 C22 -4.9(4) . . . . ?
C17 C18 C23 C22 -176.3(3) . . . . ?
C19 C18 C23 C26 170.9(3) . . . . ?
C17 C18 C23 C26 -0.6(4) . . . . ?
C32 C27 C28 C29 -4.4(4) . . . . ?
C34 C27 C28 C29 171.2(3) . . . . ?
C32 C27 C28 N3 -178.9(2) . . . . ?
C34 C27 C28 N3 -3.3(4) . . . . ?
C43 N3 C28 C27 -61.3(4) . . . . ?
Nb1 N3 C28 C27 136.0(2) . . . . ?
C43 N3 C28 C29 123.8(3) . . . . ?
Nb1 N3 C28 C29 -38.9(3) . . . . ?
C27 C28 C29 C30 4.4(4) . . . . ?
N3 C28 C29 C30 179.5(2) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C29 C30 C31 C32 -2.3(5) . . . . ?
C30 C31 C32 C27 2.2(4) . . . . ?
C30 C31 C32 C33 -173.7(3) . . . . ?
C28 C27 C32 C31 1.1(4) . . . . ?
C34 C27 C32 C31 -174.7(3) . . . . ?
C28 C27 C32 C33 176.9(3) . . . . ?
C34 C27 C32 C33 1.1(4) . . . . ?
C28 C27 C34 C39 109.7(3) . . . . ?
C32 C27 C34 C39 -74.7(3) . . . . ?
C28 C27 C34 C35 -72.1(3) . . . . ?
C32 C27 C34 C35 103.5(3) . . . . ?
C42 N4 C35 C36 -15.0(4) . . . . ?
C41 N4 C35 C36 114.9(3) . . . . ?
C42 N4 C35 C34 164.6(3) . . . . ?
C41 N4 C35 C34 -65.5(3) . . . . ?
C39 C34 C35 C36 -4.2(4) . . . . ?
C27 C34 C35 C36 177.5(2) . . . . ?
C39 C34 C35 N4 176.1(2) . . . . ?
C27 C34 C35 N4 -2.2(4) . . . . ?
N4 C35 C36 C37 -178.5(3) . . . . ?
C34 C35 C36 C37 1.9(4) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C36 C37 C38 C39 -0.6(5) . . . . ?
C37 C38 C39 C34 -1.8(4) . . . . ?
C37 C38 C39 C40 178.8(3) . . . . ?
C35 C34 C39 C38 4.2(4) . . . . ?
C27 C34 C39 C38 -177.5(2) . . . . ?
C35 C34 C39 C40 -176.4(2) . . . . ?
C27 C34 C39 C40 1.9(4) . . . . ?
Nb1 O2 C43 N3 5.1(2) . . . . ?
Nb1 O2 C43 C44 -169.71(19) . . . . ?
C28 N3 C43 O2 -173.3(2) . . . . ?
Nb1 N3 C43 O2 -4.9(2) . . . . ?
C28 N3 C43 C44 0.6(4) . . . . ?
Nb1 N3 C43 C44 169.1(3) . . . . ?
C28 N3 C43 Nb1 -168.5(3) . . . . ?
N5 Nb1 C43 O2 -64.85(17) . . . . ?
N6 Nb1 C43 O2 173.97(15) . . . . ?
C53 Nb1 C43 O2 -92.60(17) . . . . ?
O1 Nb1 C43 O2 85.96(15) . . . . ?
N1 Nb1 C43 O2 40.51(18) . . . . ?
N3 Nb1 C43 O2 174.5(2) . . . . ?
C17 Nb1 C43 O2 67.43(16) . . . . ?
N5 Nb1 C43 N3 120.67(16) . . . . ?
N6 Nb1 C43 N3 -0.52(19) . . . . ?
O2 Nb1 C43 N3 -174.5(2) . . . . ?
C53 Nb1 C43 N3 92.91(17) . . . . ?
O1 Nb1 C43 N3 -88.53(15) . . . . ?
N1 Nb1 C43 N3 -133.98(15) . . . . ?
C17 Nb1 C43 N3 -107.06(15) . . . . ?
N5 Nb1 C43 C44 -19.3(9) . . . . ?
N6 Nb1 C43 C44 -140.5(8) . . . . ?
O2 Nb1 C43 C44 45.6(8) . . . . ?
C53 Nb1 C43 C44 -47.0(8) . . . . ?
O1 Nb1 C43 C44 131.5(8) . . . . ?
N1 Nb1 C43 C44 86.1(8) . . . . ?
N3 Nb1 C43 C44 -140.0(9) . . . . ?
C17 Nb1 C43 C44 113.0(8) . . . . ?
O2 C43 C44 C49 109.3(3) . . . . ?
N3 C43 C44 C49 -64.5(4) . . . . ?
Nb1 C43 C44 C49 69.0(9) . . . . ?
O2 C43 C44 C45 -63.1(3) . . . . ?
N3 C43 C44 C45 123.1(3) . . . . ?
Nb1 C43 C44 C45 -103.3(8) . . . . ?
C49 C44 C45 C46 4.0(4) . . . . ?
C43 C44 C45 C46 176.3(2) . . . . ?
C49 C44 C45 C50 -175.8(2) . . . . ?
C43 C44 C45 C50 -3.5(4) . . . . ?
C44 C45 C46 C47 -2.0(4) . . . . ?
C50 C45 C46 C47 177.8(3) . . . . ?
C45 C46 C47 C48 -1.9(4) . . . . ?
C45 C46 C47 C51 175.7(3) . . . . ?
C46 C47 C48 C49 4.1(4) . . . . ?
C51 C47 C48 C49 -173.5(3) . . . . ?
C45 C44 C49 C48 -1.9(4) . . . . ?
C43 C44 C49 C48 -174.0(2) . . . . ?
C45 C44 C49 C52 177.8(3) . . . . ?
C43 C44 C49 C52 5.7(4) . . . . ?
C47 C48 C49 C44 -2.3(4) . . . . ?
C47 C48 C49 C52 178.0(3) . . . . ?
C54 N5 C53 Nb1 -175.5(3) . . . . ?
N6 Nb1 C53 N5 -97.95(17) . . . . ?
O2 Nb1 C53 N5 108.80(17) . . . . ?
O1 Nb1 C53 N5 131.6(4) . . . . ?
N1 Nb1 C53 N5 9.6(2) . . . . ?
N3 Nb1 C53 N5 167.63(17) . . . . ?
C17 Nb1 C53 N5 19.7(4) . . . . ?
C43 Nb1 C53 N5 137.79(17) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.772 0.250 689 153 ' '
2 0.500 0.605 0.750 689 153 ' '
