#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:41:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179023 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/21/4122170.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_4122170
loop_
_publ_author_name
'Keane, Andrew J.'
'Yonke, Brendan L.'
'Hirotsu, Masakazu'
'Zavalij, Peter Y.'
'Sita, Lawrence R.'
_publ_section_title
;
 Fine-tuning the energy barrier for metal-mediated dinitrogen n≡n bond
 cleavage.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9906
_journal_page_last               9909
_journal_paper_doi               10.1021/ja505309j
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C46 H68 N6 Nb2'
_chemical_formula_sum            'C46 H68 N6 Nb2'
_chemical_formula_weight         890.88
_chemical_name_common            cmpd2b
_chemical_name_systematic
;
cmpd2b
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2012 & ZCIF'
_cell_angle_alpha                90
_cell_angle_beta                 109.4510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7368(5)
_cell_length_b                   20.4387(10)
_cell_length_c                   12.3870(6)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.4
_cell_volume                     2324.4(2)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2012'
_computing_structure_refinement  'ShelXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.1018677
_diffrn_orient_matrix_UB_12      0.0005713
_diffrn_orient_matrix_UB_13      0.0018957
_diffrn_orient_matrix_UB_21      -0.0376337
_diffrn_orient_matrix_UB_22      -0.0120524
_diffrn_orient_matrix_UB_23      -0.0829531
_diffrn_orient_matrix_UB_31      0.0083550
_diffrn_orient_matrix_UB_32      -0.0474155
_diffrn_orient_matrix_UB_33      0.0210975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18628
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.321
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0100P)²+2.0470P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5436
_reflns_number_total             6695
_reflns_threshold_expression     'I > 2σ(I)'
_iucr_refine_instructions_details 'See _shelx_res_file'
_cod_data_source_file            ja505309j_si_002.cif
_cod_data_source_block           cmpd2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122168--4122182.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4122170
#BEGIN Tags that were not found in dictionaries:
_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   0.897
_shelx_estimated_absorpt_t_max   0.969
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Nb1 Nb 0.85335(2) 0.06005(2) 0.82805(2) 0.02164(4) Uani 1 1 d . . .
N1 N 0.96992(16) 0.01939(7) 0.95701(12) 0.0242(3) Uani 1 1 d . . .
C1 C 1.00453(19) 0.16228(9) 0.80398(15) 0.0255(4) Uani 1 1 d . . .
N2 N 0.89909(16) 0.16623(7) 0.84986(13) 0.0270(3) Uani 1 1 d . . .
C2 C 0.8965(2) 0.21731(9) 0.93221(17) 0.0317(4) Uani 1 1 d . . .
H2 H 0.9519 0.2561 0.9197 0.038 Uiso 1 1 calc R U .
C3 C 0.7409(2) 0.23762(12) 0.9134(2) 0.0519(6) Uani 1 1 d . . .
H3A H 0.6971 0.2545 0.8354 0.078 Uiso 1 1 calc R U .
H3B H 0.7396 0.2719 0.9685 0.078 Uiso 1 1 calc R U .
H3C H 0.6852 0.1997 0.9242 0.078 Uiso 1 1 calc R U .
C4 C 0.9693(3) 0.19214(12) 1.05348(19) 0.0545(7) Uani 1 1 d . . .
H4A H 0.9258 0.1502 1.0627 0.082 Uiso 1 1 calc R U .
H4B H 0.9553 0.2238 1.1082 0.082 Uiso 1 1 calc R U .
H4C H 1.0738 0.1862 1.0676 0.082 Uiso 1 1 calc R U .
N3 N 1.00541(17) 0.10509(8) 0.75243(13) 0.0274(3) Uani 1 1 d . . .
C5 C 1.1217(2) 0.08617(10) 0.70777(17) 0.0326(4) Uani 1 1 d . . .
H5 H 1.2145 0.1072 0.7562 0.039 Uiso 1 1 calc R U .
C6 C 1.1411(3) 0.01238(11) 0.7174(2) 0.0487(6) Uani 1 1 d . . .
H6A H 1.1612 -0.0010 0.7972 0.073 Uiso 1 1 calc R U .
H6B H 1.2227 -0.0004 0.6924 0.073 Uiso 1 1 calc R U .
H6C H 1.0519 -0.0090 0.6688 0.073 Uiso 1 1 calc R U .
C7 C 1.0887(3) 0.10883(14) 0.5850(2) 0.0562(7) Uani 1 1 d . . .
H7A H 0.9979 0.0885 0.5364 0.084 Uiso 1 1 calc R U .
H7B H 1.1686 0.0960 0.5580 0.084 Uiso 1 1 calc R U .
H7C H 1.0781 0.1565 0.5814 0.084 Uiso 1 1 calc R U .
C11 C 1.1122(2) 0.21595(9) 0.81083(16) 0.0281(4) Uani 1 1 d . . .
C12 C 1.0721(3) 0.26907(11) 0.7371(2) 0.0459(6) Uani 1 1 d . . .
H12 H 0.9759 0.2719 0.6840 0.055 Uiso 1 1 calc R U .
C13 C 1.1724(3) 0.31806(13) 0.7409(2) 0.0587(7) Uani 1 1 d . . .
H13 H 1.1445 0.3542 0.6901 0.070 Uiso 1 1 calc R U .
C14 C 1.3119(3) 0.31469(12) 0.8175(2) 0.0514(6) Uani 1 1 d . . .
H14 H 1.3801 0.3483 0.8195 0.062 Uiso 1 1 calc R U .
C15 C 1.3519(2) 0.26251(11) 0.8909(2) 0.0450(5) Uani 1 1 d . . .
H15 H 1.4480 0.2602 0.9442 0.054 Uiso 1 1 calc R U .
C16 C 1.2530(2) 0.21321(10) 0.88800(18) 0.0356(4) Uani 1 1 d . . .
H16 H 1.2819 0.1773 0.9392 0.043 Uiso 1 1 calc R U .
C20 C 0.66570(19) -0.01867(9) 0.80872(16) 0.0280(4) Uani 1 1 d . . .
C21 C 0.60001(19) 0.04390(9) 0.80493(16) 0.0289(4) Uani 1 1 d . . .
C22 C 0.5979(2) 0.07490(10) 0.70082(17) 0.0331(4) Uani 1 1 d . . .
C23 C 0.6647(2) 0.03232(10) 0.64322(16) 0.0337(4) Uani 1 1 d . . .
C24 C 0.7077(2) -0.02574(10) 0.71002(16) 0.0313(4) Uani 1 1 d . . .
C25 C 0.6818(2) -0.06992(10) 0.89951(18) 0.0364(5) Uani 1 1 d . . .
H25A H 0.6633 -0.1133 0.8637 0.055 Uiso 0.42(2) 1 calc R U P
H25B H 0.6117 -0.0614 0.9391 0.055 Uiso 0.42(2) 1 calc R U P
H25C H 0.7809 -0.0685 0.9547 0.055 Uiso 0.42(2) 1 calc R U P
H25D H 0.7073 -0.0488 0.9747 0.055 Uiso 0.58(2) 1 calc R U P
H25E H 0.7589 -0.1007 0.8993 0.055 Uiso 0.58(2) 1 calc R U P
H25F H 0.5897 -0.0936 0.8837 0.055 Uiso 0.58(2) 1 calc R U P
C26 C 0.5305(2) 0.06807(11) 0.88921(19) 0.0397(5) Uani 1 1 d . . .
H26A H 0.4395 0.0443 0.8780 0.060 Uiso 1 1 calc R U .
H26B H 0.5099 0.1149 0.8772 0.060 Uiso 1 1 calc R U .
H26C H 0.5970 0.0608 0.9673 0.060 Uiso 1 1 calc R U .
C27 C 0.5330(2) 0.14048(11) 0.6570(2) 0.0460(6) Uani 1 1 d . . .
H27A H 0.5061 0.1631 0.7168 0.069 Uiso 1 1 calc R U .
H27B H 0.4461 0.1343 0.5895 0.069 Uiso 1 1 calc R U .
H27C H 0.6046 0.1668 0.6362 0.069 Uiso 1 1 calc R U .
C28 C 0.6827(3) 0.04536(13) 0.52856(17) 0.0496(6) Uani 1 1 d . . .
H28A H 0.5950 0.0310 0.4671 0.074 Uiso 1 1 calc R U .
H28B H 0.7673 0.0212 0.5236 0.074 Uiso 1 1 calc R U .
H28C H 0.6974 0.0923 0.5206 0.074 Uiso 1 1 calc R U .
C29 C 0.7687(3) -0.08715(11) 0.6765(2) 0.0449(5) Uani 1 1 d . . .
H29A H 0.8363 -0.1078 0.7451 0.067 Uiso 1 1 calc R U .
H29B H 0.8206 -0.0762 0.6234 0.067 Uiso 1 1 calc R U .
H29C H 0.6890 -0.1174 0.6393 0.067 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'
N N 0.0061 0.0033 '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
N1 Nb1 N3 104.65(6) .
N1 Nb1 N2 107.38(6) .
N3 Nb1 N2 60.35(6) .
N1 Nb1 C20 90.74(6) .
N3 Nb1 C20 147.23(6) .
N2 Nb1 C20 142.14(6) .
N1 Nb1 C21 110.84(7) .
N3 Nb1 C21 144.51(6) .
N2 Nb1 C21 107.77(6) .
C20 Nb1 C21 34.54(6) .
N1 Nb1 C24 105.54(7) .
N3 Nb1 C24 112.86(6) .
N2 Nb1 C24 147.00(6) .
C20 Nb1 C24 34.38(7) .
C21 Nb1 C24 57.15(7) .
N1 Nb1 C23 139.40(7) .
N3 Nb1 C23 95.70(6) .
N2 Nb1 C23 113.22(6) .
C20 Nb1 C23 56.33(6) .
C21 Nb1 C23 56.22(7) .
C24 Nb1 C23 33.89(7) .
N1 Nb1 C22 144.35(7) .
N3 Nb1 C22 110.67(6) .
N2 Nb1 C22 94.36(6) .
C20 Nb1 C22 56.39(6) .
C21 Nb1 C22 33.99(6) .
C24 Nb1 C22 56.10(7) .
C23 Nb1 C22 33.13(7) .
N1 N1 Nb1 167.17(17) 3_757
N2 C1 N3 112.74(16) .
N2 C1 C11 123.72(17) .
N3 C1 C11 123.53(17) .
C1 N2 C2 122.33(16) .
C1 N2 Nb1 92.33(11) .
C2 N2 Nb1 137.21(12) .
N2 C2 C3 109.69(17) .
N2 C2 C4 109.63(16) .
C3 C2 C4 111.0(2) .
N2 C2 H2 108.8 .
C3 C2 H2 108.8 .
C4 C2 H2 108.8 .
C2 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C2 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C2 C4 H4A 109.5 .
C2 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C2 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C1 N3 C5 122.70(16) .
C1 N3 Nb1 92.88(11) .
C5 N3 Nb1 139.74(13) .
N3 C5 C7 111.36(17) .
N3 C5 C6 108.86(17) .
C7 C5 C6 111.1(2) .
N3 C5 H5 108.5 .
C7 C5 H5 108.5 .
C6 C5 H5 108.5 .
C5 C6 H6A 109.5 .
C5 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C5 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C5 C7 H7A 109.5 .
C5 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C5 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C16 C11 C12 118.79(19) .
C16 C11 C1 121.42(17) .
C12 C11 C1 119.77(17) .
C11 C12 C13 120.1(2) .
C11 C12 H12 120.0 .
C13 C12 H12 120.0 .
C14 C13 C12 120.6(2) .
C14 C13 H13 119.7 .
C12 C13 H13 119.7 .
C15 C14 C13 119.6(2) .
C15 C14 H14 120.2 .
C13 C14 H14 120.2 .
C14 C15 C16 120.5(2) .
C14 C15 H15 119.8 .
C16 C15 H15 119.8 .
C15 C16 C11 120.5(2) .
C15 C16 H16 119.8 .
C11 C16 H16 119.8 .
C24 C20 C21 108.54(17) .
C24 C20 C25 125.73(18) .
C21 C20 C25 125.67(18) .
C24 C20 Nb1 74.00(11) .
C21 C20 Nb1 73.63(10) .
C25 C20 Nb1 120.55(12) .
C20 C21 C22 107.40(17) .
C20 C21 C26 124.97(18) .
C22 C21 C26 127.26(18) .
C20 C21 Nb1 71.84(10) .
C22 C21 Nb1 75.72(11) .
C26 C21 Nb1 123.49(13) .
C23 C22 C21 108.14(17) .
C23 C22 C27 125.12(19) .
C21 C22 C27 126.7(2) .
C23 C22 Nb1 73.31(10) .
C21 C22 Nb1 70.29(10) .
C27 C22 Nb1 123.38(13) .
C22 C23 C24 108.35(17) .
C22 C23 C28 125.6(2) .
C24 C23 C28 126.0(2) .
C22 C23 Nb1 73.55(10) .
C24 C23 Nb1 70.74(10) .
C28 C23 Nb1 123.07(14) .
C20 C24 C23 107.55(18) .
C20 C24 C29 125.15(19) .
C23 C24 C29 126.87(19) .
C20 C24 Nb1 71.62(10) .
C23 C24 Nb1 75.37(11) .
C29 C24 Nb1 124.46(14) .
C20 C25 H25A 109.5 .
C20 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C20 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C20 C25 H25D 109.5 .
H25A C25 H25D 141.1 .
H25B C25 H25D 56.3 .
H25C C25 H25D 56.3 .
C20 C25 H25E 109.5 .
H25A C25 H25E 56.3 .
H25B C25 H25E 141.1 .
H25C C25 H25E 56.3 .
H25D C25 H25E 109.5 .
C20 C25 H25F 109.5 .
H25A C25 H25F 56.3 .
H25B C25 H25F 56.3 .
H25C C25 H25F 141.1 .
H25D C25 H25F 109.5 .
H25E C25 H25F 109.5 .
C21 C26 H26A 109.5 .
C21 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C21 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C22 C27 H27A 109.5 .
C22 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C22 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C23 C28 H28A 109.5 .
C23 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C23 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C24 C29 H29A 109.5 .
C24 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C24 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 N1 1.8230(14) .
Nb1 N3 2.2001(15) .
Nb1 N2 2.2138(15) .
Nb1 C20 2.3861(18) .
Nb1 C21 2.4094(18) .
Nb1 C24 2.4170(18) .
Nb1 C23 2.4773(18) .
Nb1 C22 2.4803(18) .
N1 N1 1.300(3) 3_757
C1 N2 1.331(2) .
C1 N3 1.333(2) .
C1 C11 1.500(3) .
N2 C2 1.466(2) .
C2 C3 1.512(3) .
C2 C4 1.521(3) .
C2 H2 1.0000 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
N3 C5 1.468(2) .
C5 C7 1.518(3) .
C5 C6 1.520(3) .
C5 H5 1.0000 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C11 C16 1.387(3) .
C11 C12 1.388(3) .
C12 C13 1.389(3) .
C12 H12 0.9500 .
C13 C14 1.375(4) .
C13 H13 0.9500 .
C14 C15 1.371(3) .
C14 H14 0.9500 .
C15 C16 1.386(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C20 C24 1.420(3) .
C20 C21 1.424(3) .
C20 C25 1.506(3) .
C21 C22 1.431(3) .
C21 C26 1.504(3) .
C22 C23 1.414(3) .
C22 C27 1.504(3) .
C23 C24 1.427(3) .
C23 C28 1.512(3) .
C24 C29 1.505(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25 H25D 0.9800 .
C25 H25E 0.9800 .
C25 H25F 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 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_4
N3 Nb1 N1 N1 -144.0(8) 3_757
N2 Nb1 N1 N1 153.0(8) 3_757
C20 Nb1 N1 N1 6.8(8) 3_757
C21 Nb1 N1 N1 35.6(8) 3_757
C24 Nb1 N1 N1 -24.7(8) 3_757
C23 Nb1 N1 N1 -26.4(9) 3_757
C22 Nb1 N1 N1 28.1(9) 3_757
N3 C1 N2 C2 165.76(16) .
C11 C1 N2 C2 -13.4(3) .
N3 C1 N2 Nb1 12.26(15) .
C11 C1 N2 Nb1 -166.94(15) .
C1 N2 C2 C3 144.32(19) .
Nb1 N2 C2 C3 -76.7(2) .
C1 N2 C2 C4 -93.5(2) .
Nb1 N2 C2 C4 45.5(3) .
N2 C1 N3 C5 -172.44(16) .
C11 C1 N3 C5 6.8(3) .
N2 C1 N3 Nb1 -12.34(15) .
C11 C1 N3 Nb1 166.86(15) .
C1 N3 C5 C7 -88.7(2) .
Nb1 N3 C5 C7 123.0(2) .
C1 N3 C5 C6 148.41(18) .
Nb1 N3 C5 C6 0.1(3) .
N2 C1 C11 C16 101.8(2) .
N3 C1 C11 C16 -77.3(2) .
N2 C1 C11 C12 -79.6(3) .
N3 C1 C11 C12 101.3(2) .
C16 C11 C12 C13 0.4(4) .
C1 C11 C12 C13 -178.3(2) .
C11 C12 C13 C14 -0.2(4) .
C12 C13 C14 C15 -0.2(4) .
C13 C14 C15 C16 0.3(4) .
C14 C15 C16 C11 -0.1(4) .
C12 C11 C16 C15 -0.3(3) .
C1 C11 C16 C15 178.4(2) .
C24 C20 C21 C22 1.7(2) .
C25 C20 C21 C22 -175.84(17) .
Nb1 C20 C21 C22 67.99(12) .
C24 C20 C21 C26 175.04(17) .
C25 C20 C21 C26 -2.5(3) .
Nb1 C20 C21 C26 -118.63(18) .
C24 C20 C21 Nb1 -66.33(13) .
C25 C20 C21 Nb1 116.18(18) .
C20 C21 C22 C23 -1.4(2) .
C26 C21 C22 C23 -174.54(18) .
Nb1 C21 C22 C23 64.00(13) .
C20 C21 C22 C27 177.12(18) .
C26 C21 C22 C27 3.9(3) .
Nb1 C21 C22 C27 -117.51(19) .
C20 C21 C22 Nb1 -65.36(12) .
C26 C21 C22 Nb1 121.45(19) .
C21 C22 C23 C24 0.6(2) .
C27 C22 C23 C24 -177.96(18) .
Nb1 C22 C23 C24 62.60(13) .
C21 C22 C23 C28 178.71(18) .
C27 C22 C23 C28 0.2(3) .
Nb1 C22 C23 C28 -119.24(19) .
C21 C22 C23 Nb1 -62.05(12) .
C27 C22 C23 Nb1 119.44(19) .
C21 C20 C24 C23 -1.3(2) .
C25 C20 C24 C23 176.17(17) .
Nb1 C20 C24 C23 -67.40(13) .
C21 C20 C24 C29 -174.23(18) .
C25 C20 C24 C29 3.3(3) .
Nb1 C20 C24 C29 119.69(19) .
C21 C20 C24 Nb1 66.08(12) .
C25 C20 C24 Nb1 -116.43(18) .
C22 C23 C24 C20 0.5(2) .
C28 C23 C24 C20 -177.68(18) .
Nb1 C23 C24 C20 64.89(12) .
C22 C23 C24 C29 173.22(19) .
C28 C23 C24 C29 -4.9(3) .
Nb1 C23 C24 C29 -122.4(2) .
C22 C23 C24 Nb1 -64.42(13) .
C28 C23 C24 Nb1 117.43(19) .
