#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016087.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_7016087
loop_
_publ_author_name
'Tomson, Neil C.'
'Arnold, John'
'Bergman, Robert G.'
_publ_section_title
;
 Synthesis and reactivity of cationic niobium and tantalum methyl
 complexes supported by imido and β-diketiminato ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7718
_journal_page_last               7729
_journal_paper_doi               10.1039/c1dt10202h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C66 H73 B F20 N3 Nb O2'
_chemical_formula_sum            'C66 H73 B F20 N3 Nb O2'
_chemical_formula_weight         1423.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                114.348(2)
_cell_angle_beta                 102.282(3)
_cell_angle_gamma                91.108(3)
_cell_formula_units_Z            2
_cell_length_a                   13.616(3)
_cell_length_b                   16.444(3)
_cell_length_c                   17.040(3)
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      42.695
_cell_measurement_theta_min      6.860
_cell_volume                     3371.7(11)
_computing_cell_refinement       'Bruker SAINT v7.07'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v7.07'
_computing_molecular_graphics    'Bruker-AXS XP v.6'
_computing_publication_material  'Bruker-AXS XP v.6'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SMART 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12998
_diffrn_reflns_theta_full        21.72
_diffrn_reflns_theta_max         21.72
_diffrn_reflns_theta_min         3.43
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.815713
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         7758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0695P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                5193
_reflns_number_total             7758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10202h.txt
_cod_data_source_block           n5c69txs
_cod_original_cell_volume        3371.6(11)
_cod_database_code               7016087
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
Nb1 Nb 0.33688(4) 0.61312(3) 0.75609(3) 0.03220(19) Uani 1 1 d . . .
C1 C 0.4324(4) 0.5133(4) 0.7684(4) 0.0468(16) Uani 1 1 d . . .
H1A H 0.4788 0.5041 0.7311 0.070 Uiso 1 1 calc R . .
H1B H 0.3912 0.4578 0.7506 0.070 Uiso 1 1 calc R . .
H1C H 0.4697 0.5339 0.8290 0.070 Uiso 1 1 calc R . .
C2 C 0.2262(5) 0.5521(4) 0.5512(4) 0.0496(17) Uani 1 1 d . . .
C3 C 0.1904(7) 0.4545(5) 0.5067(4) 0.097(3) Uani 1 1 d . . .
H3A H 0.1413 0.4416 0.5342 0.146 Uiso 1 1 calc R . .
H3B H 0.2467 0.4213 0.5121 0.146 Uiso 1 1 calc R . .
H3C H 0.1600 0.4375 0.4451 0.146 Uiso 1 1 calc R . .
C4 C 0.1400(6) 0.6092(5) 0.5490(5) 0.081(2) Uani 1 1 d . . .
H4A H 0.0904 0.5946 0.5752 0.121 Uiso 1 1 calc R . .
H4B H 0.1091 0.5974 0.4886 0.121 Uiso 1 1 calc R . .
H4C H 0.1660 0.6717 0.5819 0.121 Uiso 1 1 calc R . .
C5 C 0.3036(6) 0.5761(5) 0.5088(4) 0.074(2) Uani 1 1 d . . .
H5A H 0.3582 0.5401 0.5090 0.111 Uiso 1 1 calc R . .
H5B H 0.3295 0.6386 0.5419 0.111 Uiso 1 1 calc R . .
H5C H 0.2716 0.5648 0.4487 0.111 Uiso 1 1 calc R . .
C6 C 0.1243(4) 0.6135(4) 0.8045(3) 0.0337(14) Uani 1 1 d . . .
C7 C 0.0507(4) 0.6725(4) 0.8057(4) 0.0448(16) Uani 1 1 d . . .
C8 C -0.0502(5) 0.6363(5) 0.7787(5) 0.066(2) Uani 1 1 d . . .
H8A H -0.1002 0.6738 0.7776 0.079 Uiso 1 1 calc R . .
C9 C -0.0780(5) 0.5478(5) 0.7540(5) 0.064(2) Uani 1 1 d . . .
H9A H -0.1462 0.5260 0.7377 0.076 Uiso 1 1 calc R . .
C10 C -0.0052(5) 0.4901(4) 0.7530(4) 0.0534(18) Uani 1 1 d . . .
H10A H -0.0247 0.4294 0.7352 0.064 Uiso 1 1 calc R . .
C11 C 0.0972(4) 0.5225(4) 0.7786(4) 0.0419(15) Uani 1 1 d . . .
C12 C 0.0772(5) 0.7736(4) 0.8359(5) 0.0552(19) Uani 1 1 d . . .
H12A H 0.1511 0.7868 0.8502 0.066 Uiso 1 1 calc R . .
C13 C 0.0321(5) 0.8001(4) 0.7615(5) 0.067(2) Uani 1 1 d . . .
H13A H 0.0565 0.7657 0.7101 0.100 Uiso 1 1 calc R . .
H13B H 0.0515 0.8630 0.7804 0.100 Uiso 1 1 calc R . .
H13C H -0.0404 0.7884 0.7471 0.100 Uiso 1 1 calc R . .
C14 C 0.0402(6) 0.8301(5) 0.9187(5) 0.081(2) Uani 1 1 d . . .
H14A H 0.0699 0.8141 0.9661 0.121 Uiso 1 1 calc R . .
H14B H -0.0322 0.8187 0.9056 0.121 Uiso 1 1 calc R . .
H14C H 0.0597 0.8927 0.9364 0.121 Uiso 1 1 calc R . .
C15 C 0.1756(5) 0.4581(4) 0.7821(6) 0.076(2) Uani 1 1 d . . .
H15A H 0.2426 0.4905 0.7954 0.091 Uiso 1 1 calc R . .
C16 C 0.1613(6) 0.3765(5) 0.6942(5) 0.086(3) Uani 1 1 d . . .
H16A H 0.1650 0.3955 0.6486 0.129 Uiso 1 1 calc R . .
H16B H 0.0964 0.3431 0.6798 0.129 Uiso 1 1 calc R . .
H16C H 0.2136 0.3391 0.6985 0.129 Uiso 1 1 calc R . .
C17 C 0.1752(10) 0.4277(7) 0.8534(6) 0.174(6) Uani 1 1 d . . .
H17A H 0.1864 0.4791 0.9097 0.260 Uiso 1 1 calc R . .
H17B H 0.2280 0.3901 0.8552 0.260 Uiso 1 1 calc R . .
H17C H 0.1109 0.3942 0.8412 0.260 Uiso 1 1 calc R . .
C18 C 0.2401(4) 0.6898(4) 0.9876(4) 0.0469(16) Uani 1 1 d . . .
H18A H 0.1733 0.6574 0.9641 0.070 Uiso 1 1 calc R . .
H18B H 0.2371 0.7505 1.0281 0.070 Uiso 1 1 calc R . .
H18C H 0.2833 0.6613 1.0183 0.070 Uiso 1 1 calc R . .
C19 C 0.2821(4) 0.6900(3) 0.9125(4) 0.0311(14) Uani 1 1 d . . .
C20 C 0.3805(4) 0.7363(3) 0.9360(3) 0.0306(14) Uani 1 1 d . . .
H20A H 0.4164 0.7476 0.9931 0.037 Uiso 1 1 calc R . .
C21 C 0.4352(4) 0.7688(4) 0.8916(4) 0.0306(14) Uani 1 1 d . . .
C22 C 0.5273(4) 0.8352(4) 0.9468(4) 0.0429(16) Uani 1 1 d . . .
H22A H 0.5291 0.8824 0.9276 0.064 Uiso 1 1 calc R . .
H22B H 0.5870 0.8054 0.9400 0.064 Uiso 1 1 calc R . .
H22C H 0.5249 0.8604 1.0080 0.064 Uiso 1 1 calc R . .
C23 C 0.4551(4) 0.7864(3) 0.7603(3) 0.0281(13) Uani 1 1 d . . .
C24 C 0.4053(4) 0.8517(4) 0.7421(3) 0.0336(14) Uani 1 1 d . . .
C25 C 0.4518(5) 0.8958(4) 0.7030(3) 0.0410(15) Uani 1 1 d . . .
H25A H 0.4209 0.9407 0.6910 0.049 Uiso 1 1 calc R . .
C26 C 0.5435(5) 0.8740(4) 0.6817(4) 0.0473(17) Uani 1 1 d . . .
H26A H 0.5744 0.9050 0.6568 0.057 Uiso 1 1 calc R . .
C27 C 0.5883(5) 0.8069(4) 0.6974(4) 0.0474(17) Uani 1 1 d . . .
H27A H 0.6486 0.7912 0.6810 0.057 Uiso 1 1 calc R . .
C28 C 0.5458(4) 0.7617(4) 0.7373(4) 0.0397(15) Uani 1 1 d . . .
C29 C 0.3035(4) 0.8763(4) 0.7630(4) 0.0402(15) Uani 1 1 d . . .
H29A H 0.2722 0.8265 0.7704 0.048 Uiso 1 1 calc R . .
C30 C 0.2310(4) 0.8896(4) 0.6893(4) 0.0504(17) Uani 1 1 d . . .
H30A H 0.2213 0.8362 0.6349 0.076 Uiso 1 1 calc R . .
H30B H 0.2588 0.9395 0.6821 0.076 Uiso 1 1 calc R . .
H30C H 0.1671 0.9016 0.7045 0.076 Uiso 1 1 calc R . .
C31 C 0.3186(5) 0.9607(5) 0.8510(4) 0.086(3) Uani 1 1 d . . .
H31A H 0.3641 0.9515 0.8972 0.129 Uiso 1 1 calc R . .
H31B H 0.2546 0.9723 0.8658 0.129 Uiso 1 1 calc R . .
H31C H 0.3467 1.0112 0.8449 0.129 Uiso 1 1 calc R . .
C32 C 0.5998(5) 0.6877(5) 0.7525(5) 0.0590(19) Uani 1 1 d . . .
H32A H 0.5653 0.6690 0.7884 0.071 Uiso 1 1 calc R . .
C33 C 0.7114(5) 0.7213(6) 0.8049(6) 0.101(3) Uani 1 1 d . . .
H33A H 0.7138 0.7722 0.8601 0.152 Uiso 1 1 calc R . .
H33B H 0.7476 0.7387 0.7706 0.152 Uiso 1 1 calc R . .
H33C H 0.7419 0.6741 0.8166 0.152 Uiso 1 1 calc R . .
C34 C 0.5915(7) 0.6062(5) 0.6646(6) 0.103(3) Uani 1 1 d . . .
H34A H 0.5214 0.5863 0.6345 0.154 Uiso 1 1 calc R . .
H34B H 0.6221 0.5586 0.6755 0.154 Uiso 1 1 calc R . .
H34C H 0.6256 0.6223 0.6282 0.154 Uiso 1 1 calc R . .
C35 C 0.7951(4) 1.0664(3) 0.7922(3) 0.0330(14) Uani 1 1 d . . .
C36 C 0.8247(5) 1.0191(4) 0.8423(4) 0.0407(16) Uani 1 1 d . . .
C37 C 0.7688(5) 1.0007(4) 0.8935(4) 0.0459(16) Uani 1 1 d . . .
C38 C 0.6758(5) 1.0318(4) 0.8945(4) 0.0433(16) Uani 1 1 d . . .
C39 C 0.6419(4) 1.0783(4) 0.8484(4) 0.0391(15) Uani 1 1 d . . .
C40 C 0.7012(4) 1.0964(4) 0.7991(4) 0.0344(14) Uani 1 1 d . . .
C41 C 0.8163(4) 1.1301(3) 0.6697(3) 0.0282(13) Uani 1 1 d . . .
C42 C 0.7281(4) 1.0828(4) 0.6051(4) 0.0304(14) Uani 1 1 d . . .
C43 C 0.6736(4) 1.1112(4) 0.5458(4) 0.0348(14) Uani 1 1 d . . .
C44 C 0.7077(4) 1.1910(4) 0.5474(4) 0.0362(15) Uani 1 1 d . . .
C45 C 0.7952(4) 1.2394(4) 0.6068(4) 0.0299(13) Uani 1 1 d . . .
C46 C 0.8475(4) 1.2079(4) 0.6646(3) 0.0305(14) Uani 1 1 d . . .
C47 C 0.9131(4) 0.9972(4) 0.6703(3) 0.0298(13) Uani 1 1 d . . .
C48 C 0.8747(4) 0.9092(4) 0.6402(4) 0.0368(15) Uani 1 1 d . . .
C49 C 0.9083(4) 0.8374(4) 0.5777(4) 0.0386(15) Uani 1 1 d . . .
C50 C 0.9836(5) 0.8522(4) 0.5426(4) 0.0393(15) Uani 1 1 d . . .
C51 C 1.0243(4) 0.9390(4) 0.5692(4) 0.0354(14) Uani 1 1 d . . .
C52 C 0.9886(4) 1.0070(4) 0.6301(3) 0.0311(14) Uani 1 1 d . . .
C53 C 0.9651(4) 1.1586(4) 0.8208(3) 0.0279(13) Uani 1 1 d . . .
C54 C 0.9461(4) 1.2436(4) 0.8743(4) 0.0339(14) Uani 1 1 d . . .
C55 C 1.0142(5) 1.3064(4) 0.9453(4) 0.0407(15) Uani 1 1 d . . .
C56 C 1.1104(5) 1.2858(4) 0.9692(4) 0.0492(17) Uani 1 1 d . . .
C57 C 1.1325(5) 1.2014(5) 0.9200(4) 0.0495(17) Uani 1 1 d . . .
C58 C 1.0616(4) 1.1406(4) 0.8494(4) 0.0382(15) Uani 1 1 d . . .
C59 C 0.2782(7) 0.5592(6) 1.1599(8) 0.138(4) Uani 1 1 d . . .
H59A H 0.2460 0.5767 1.2084 0.207 Uiso 1 1 calc R . .
H59B H 0.3023 0.5020 1.1492 0.207 Uiso 1 1 calc R . .
H59C H 0.2303 0.5546 1.1076 0.207 Uiso 1 1 calc R . .
C60 C 0.3656(7) 0.6283(6) 1.1825(7) 0.110(3) Uani 1 1 d . . .
H60A H 0.4147 0.6330 1.2351 0.131 Uiso 1 1 calc R . .
H60B H 0.3420 0.6866 1.1947 0.131 Uiso 1 1 calc R . .
C61 C 0.5063(8) 0.6594(6) 1.1231(7) 0.115(4) Uani 1 1 d . . .
H61A H 0.4889 0.7192 1.1326 0.138 Uiso 1 1 calc R . .
H61B H 0.5525 0.6641 1.1770 0.138 Uiso 1 1 calc R . .
C62 C 0.5565(7) 0.6266(6) 1.0510(6) 0.115(3) Uani 1 1 d . . .
H62A H 0.6158 0.6674 1.0652 0.173 Uiso 1 1 calc R . .
H62B H 0.5113 0.6225 0.9976 0.173 Uiso 1 1 calc R . .
H62C H 0.5758 0.5683 1.0425 0.173 Uiso 1 1 calc R . .
C63 C 0.7155(9) 0.8352(8) 1.2727(9) 0.151(5) Uani 1 1 d . . .
H63A H 0.7468 0.8871 1.2712 0.226 Uiso 1 1 calc R . .
H63B H 0.6539 0.8121 1.2269 0.226 Uiso 1 1 calc R . .
H63C H 0.7608 0.7899 1.2633 0.226 Uiso 1 1 calc R . .
C64 C 0.6937(12) 0.8591(7) 1.3554(11) 0.190(7) Uani 1 1 d . . .
H64A H 0.6488 0.9055 1.3652 0.228 Uiso 1 1 calc R . .
H64B H 0.7559 0.8835 1.4017 0.228 Uiso 1 1 calc R . .
C65 C 0.6030(13) 0.7851(14) 1.4345(9) 0.243(12) Uani 1 1 d . . .
H65A H 0.6558 0.8139 1.4890 0.292 Uiso 1 1 calc R . .
H65B H 0.5502 0.8244 1.4393 0.292 Uiso 1 1 calc R . .
C66 C 0.5617(14) 0.7052(9) 1.4332(12) 0.216(9) Uani 1 1 d . . .
H66A H 0.5363 0.7193 1.4852 0.324 Uiso 1 1 calc R . .
H66B H 0.6133 0.6661 1.4325 0.324 Uiso 1 1 calc R . .
H66C H 0.5074 0.6758 1.3811 0.324 Uiso 1 1 calc R . .
B1 B 0.8730(5) 1.0885(4) 0.7386(4) 0.0318(16) Uani 1 1 d . . .
F1 F 0.9172(3) 0.9888(2) 0.8442(2) 0.0504(9) Uani 1 1 d . . .
F2 F 0.8044(3) 0.9541(2) 0.9401(2) 0.0666(11) Uani 1 1 d . . .
F3 F 0.6181(3) 1.0127(2) 0.9423(2) 0.0681(11) Uani 1 1 d . . .
F4 F 0.5499(2) 1.1084(2) 0.8497(2) 0.0537(9) Uani 1 1 d . . .
F5 F 0.6598(2) 1.1457(2) 0.7565(2) 0.0430(8) Uani 1 1 d . . .
F6 F 0.6900(2) 1.00438(19) 0.60201(19) 0.0404(8) Uani 1 1 d . . .
F7 F 0.5877(2) 1.0619(2) 0.4869(2) 0.0500(9) Uani 1 1 d . . .
F8 F 0.6549(3) 1.2214(2) 0.4908(2) 0.0545(9) Uani 1 1 d . . .
F9 F 0.8292(2) 1.3174(2) 0.6081(2) 0.0461(9) Uani 1 1 d . . .
F10 F 0.9357(2) 1.25993(19) 0.71922(19) 0.0375(8) Uani 1 1 d . . .
F11 F 0.7978(2) 0.88511(19) 0.6696(2) 0.0456(8) Uani 1 1 d . . .
F12 F 0.8664(3) 0.7523(2) 0.5526(2) 0.0595(10) Uani 1 1 d . . .
F13 F 1.0194(3) 0.7827(2) 0.4835(2) 0.0579(10) Uani 1 1 d . . .
F14 F 1.1000(2) 0.9547(2) 0.5352(2) 0.0483(9) Uani 1 1 d . . .
F15 F 1.0308(2) 1.0918(2) 0.65185(19) 0.0400(8) Uani 1 1 d . . .
F16 F 0.8522(2) 1.26839(19) 0.85513(18) 0.0375(8) Uani 1 1 d . . .
F17 F 0.9904(3) 1.3896(2) 0.9925(2) 0.0559(9) Uani 1 1 d . . .
F18 F 1.1803(3) 1.3470(2) 1.0380(2) 0.0733(11) Uani 1 1 d . . .
F19 F 1.2269(3) 1.1797(3) 0.9438(2) 0.0738(12) Uani 1 1 d . . .
F20 F 1.0925(2) 1.0590(2) 0.8074(2) 0.0511(9) Uani 1 1 d . . .
N1 N 0.2780(3) 0.5773(3) 0.6445(3) 0.0370(12) Uani 1 1 d . . .
N2 N 0.2297(3) 0.6481(3) 0.8276(3) 0.0276(11) Uani 1 1 d . . .
N3 N 0.4078(3) 0.7399(3) 0.8023(3) 0.0287(11) Uani 1 1 d . . .
O1 O 0.4139(5) 0.6004(4) 1.1053(4) 0.112(2) Uani 1 1 d . . .
O2 O 0.6469(5) 0.7833(5) 1.3608(5) 0.130(2) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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
N1 Nb1 N3 108.22(18) . . ?
N1 Nb1 N2 108.59(19) . . ?
N3 Nb1 N2 96.13(16) . . ?
N1 Nb1 C1 108.0(2) . . ?
N3 Nb1 C1 116.0(2) . . ?
N2 Nb1 C1 119.13(19) . . ?
Nb1 C1 H1A 109.5 . . ?
Nb1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Nb1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.5(5) . . ?
N1 C2 C4 108.4(5) . . ?
C3 C2 C4 112.4(7) . . ?
N1 C2 C5 106.6(5) . . ?
C3 C2 C5 111.4(6) . . ?
C4 C2 C5 108.4(5) . . ?
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 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.3(5) . . ?
C11 C6 N2 119.8(5) . . ?
C7 C6 N2 118.8(5) . . ?
C8 C7 C6 117.5(6) . . ?
C8 C7 C12 119.4(5) . . ?
C6 C7 C12 123.1(5) . . ?
C9 C8 C7 121.9(6) . . ?
C9 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C8 C9 C10 120.3(6) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C11 120.3(6) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C6 C11 C10 118.7(5) . . ?
C6 C11 C15 122.4(5) . . ?
C10 C11 C15 118.9(5) . . ?
C13 C12 C14 109.6(5) . . ?
C13 C12 C7 110.3(6) . . ?
C14 C12 C7 111.9(5) . . ?
C13 C12 H12A 108.3 . . ?
C14 C12 H12A 108.3 . . ?
C7 C12 H12A 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 109.0(6) . . ?
C17 C15 C11 112.6(7) . . ?
C16 C15 C11 112.1(7) . . ?
C17 C15 H15A 107.6 . . ?
C16 C15 H15A 107.6 . . ?
C11 C15 H15A 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 121.4(5) . . ?
N2 C19 C18 121.9(5) . . ?
C20 C19 C18 116.8(5) . . ?
C21 C20 C19 133.7(5) . . ?
C21 C20 H20A 113.1 . . ?
C19 C20 H20A 113.1 . . ?
N3 C21 C20 121.7(5) . . ?
N3 C21 C22 121.1(5) . . ?
C20 C21 C22 117.2(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 122.5(5) . . ?
C24 C23 N3 118.2(4) . . ?
C28 C23 N3 119.3(5) . . ?
C23 C24 C25 117.4(5) . . ?
C23 C24 C29 123.0(5) . . ?
C25 C24 C29 119.6(5) . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C27 C26 C25 119.9(6) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 121.3(6) . . ?
C26 C27 H27A 119.3 . . ?
C28 C27 H27A 119.3 . . ?
C27 C28 C23 117.8(5) . . ?
C27 C28 C32 118.4(5) . . ?
C23 C28 C32 123.8(5) . . ?
C30 C29 C24 113.0(4) . . ?
C30 C29 C31 110.1(5) . . ?
C24 C29 C31 110.5(5) . . ?
C30 C29 H29A 107.7 . . ?
C24 C29 H29A 107.7 . . ?
C31 C29 H29A 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C34 110.5(6) . . ?
C28 C32 C33 111.7(6) . . ?
C34 C32 C33 111.7(6) . . ?
C28 C32 H32A 107.6 . . ?
C34 C32 H32A 107.6 . . ?
C33 C32 H32A 107.6 . . ?
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 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 112.6(5) . . ?
C36 C35 B1 120.2(5) . . ?
C40 C35 B1 127.0(5) . . ?
F1 C36 C35 118.6(5) . . ?
F1 C36 C37 115.9(5) . . ?
C35 C36 C37 125.5(6) . . ?
F2 C37 C38 121.5(6) . . ?
F2 C37 C36 121.0(6) . . ?
C38 C37 C36 117.5(6) . . ?
C39 C38 F3 120.4(6) . . ?
C39 C38 C37 120.8(6) . . ?
F3 C38 C37 118.8(6) . . ?
C38 C39 F4 120.2(5) . . ?
C38 C39 C40 119.8(6) . . ?
F4 C39 C40 120.0(5) . . ?
F5 C40 C35 121.7(5) . . ?
F5 C40 C39 114.5(5) . . ?
C35 C40 C39 123.9(5) . . ?
C46 C41 C42 112.7(5) . . ?
C46 C41 B1 127.7(5) . . ?
C42 C41 B1 119.6(5) . . ?
F6 C42 C43 116.4(5) . . ?
F6 C42 C41 118.7(5) . . ?
C43 C42 C41 124.9(5) . . ?
F7 C43 C42 120.8(5) . . ?
F7 C43 C44 120.5(5) . . ?
C42 C43 C44 118.7(5) . . ?
F8 C44 C45 120.3(5) . . ?
F8 C44 C43 120.1(5) . . ?
C45 C44 C43 119.6(5) . . ?
F9 C45 C44 119.7(5) . . ?
F9 C45 C46 120.7(5) . . ?
C44 C45 C46 119.6(5) . . ?
F10 C46 C45 114.9(5) . . ?
F10 C46 C41 120.7(5) . . ?
C45 C46 C41 124.4(5) . . ?
C48 C47 C52 112.4(5) . . ?
C48 C47 B1 128.0(5) . . ?
C52 C47 B1 119.3(5) . . ?
C47 C48 F11 121.7(5) . . ?
C47 C48 C49 124.0(5) . . ?
F11 C48 C49 114.3(5) . . ?
C50 C49 F12 120.0(5) . . ?
C50 C49 C48 120.2(5) . . ?
F12 C49 C48 119.8(5) . . ?
C49 C50 F13 121.0(5) . . ?
C49 C50 C51 118.7(5) . . ?
F13 C50 C51 120.4(5) . . ?
F14 C51 C52 121.6(5) . . ?
F14 C51 C50 119.3(5) . . ?
C52 C51 C50 119.0(5) . . ?
C51 C52 F15 115.9(5) . . ?
C51 C52 C47 125.7(5) . . ?
F15 C52 C47 118.4(5) . . ?
C54 C53 C58 112.9(5) . . ?
C54 C53 B1 119.6(5) . . ?
C58 C53 B1 127.3(5) . . ?
C55 C54 F16 116.0(5) . . ?
C55 C54 C53 125.4(5) . . ?
F16 C54 C53 118.6(5) . . ?
C54 C55 F17 121.6(5) . . ?
C54 C55 C56 119.3(5) . . ?
F17 C55 C56 119.1(5) . . ?
F18 C56 C57 121.3(6) . . ?
F18 C56 C55 120.9(6) . . ?
C57 C56 C55 117.8(6) . . ?
C58 C57 F19 120.8(6) . . ?
C58 C57 C56 120.8(6) . . ?
F19 C57 C56 118.4(6) . . ?
F20 C58 C57 114.9(5) . . ?
F20 C58 C53 121.3(5) . . ?
C57 C58 C53 123.8(5) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C59 C60 O1 108.6(9) . . ?
C59 C60 H60A 110.0 . . ?
O1 C60 H60A 110.0 . . ?
C59 C60 H60B 110.0 . . ?
O1 C60 H60B 110.0 . . ?
H60A C60 H60B 108.3 . . ?
C62 C61 O1 112.3(9) . . ?
C62 C61 H61A 109.1 . . ?
O1 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
O1 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C63 C64 O2 111.5(10) . . ?
C63 C64 H64A 109.3 . . ?
O2 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
O2 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C66 C65 O2 121.0(14) . . ?
C66 C65 H65A 107.1 . . ?
O2 C65 H65A 107.1 . . ?
C66 C65 H65B 107.1 . . ?
O2 C65 H65B 107.1 . . ?
H65A C65 H65B 106.8 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C53 B1 C41 114.1(5) . . ?
C53 B1 C35 102.4(4) . . ?
C41 B1 C35 112.3(4) . . ?
C53 B1 C47 113.2(4) . . ?
C41 B1 C47 101.8(4) . . ?
C35 B1 C47 113.5(4) . . ?
C2 N1 Nb1 176.7(4) . . ?
C19 N2 C6 121.3(4) . . ?
C19 N2 Nb1 104.9(3) . . ?
C6 N2 Nb1 130.7(3) . . ?
C21 N3 C23 119.9(4) . . ?
C21 N3 Nb1 104.5(3) . . ?
C23 N3 Nb1 132.7(3) . . ?
C61 O1 C60 113.3(7) . . ?
C64 O2 C65 126.5(12) . . ?
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 N1 1.737(4) . ?
Nb1 N3 2.036(4) . ?
Nb1 N2 2.038(4) . ?
Nb1 C1 2.163(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.471(7) . ?
C2 C3 1.482(9) . ?
C2 C4 1.522(9) . ?
C2 C5 1.527(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.390(7) . ?
C6 C7 1.405(7) . ?
C6 N2 1.443(7) . ?
C7 C8 1.388(8) . ?
C7 C12 1.534(8) . ?
C8 C9 1.358(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.384(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.393(8) . ?
C10 H10A 0.9300 . ?
C11 C15 1.527(8) . ?
C12 C13 1.519(8) . ?
C12 C14 1.533(9) . ?
C12 H12A 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.494(12) . ?
C15 C16 1.514(10) . ?
C15 H15A 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.509(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N2 1.341(6) . ?
C19 C20 1.419(7) . ?
C20 C21 1.405(7) . ?
C20 H20A 0.9300 . ?
C21 N3 1.354(6) . ?
C21 C22 1.500(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.386(7) . ?
C23 C28 1.393(7) . ?
C23 N3 1.462(6) . ?
C24 C25 1.388(7) . ?
C24 C29 1.525(7) . ?
C25 C26 1.387(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.364(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.384(8) . ?
C27 H27A 0.9300 . ?
C28 C32 1.517(8) . ?
C29 C30 1.519(7) . ?
C29 C31 1.536(8) . ?
C29 H29A 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.523(10) . ?
C32 C33 1.547(10) . ?
C32 H32A 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.382(7) . ?
C35 C40 1.390(7) . ?
C35 B1 1.662(8) . ?
C36 F1 1.362(6) . ?
C36 C37 1.387(8) . ?
C37 F2 1.344(6) . ?
C37 C38 1.375(8) . ?
C38 C39 1.330(8) . ?
C38 F3 1.362(6) . ?
C39 F4 1.356(6) . ?
C39 C40 1.390(8) . ?
C40 F5 1.353(6) . ?
C41 C46 1.383(7) . ?
C41 C42 1.398(7) . ?
C41 B1 1.655(8) . ?
C42 F6 1.356(6) . ?
C42 C43 1.370(7) . ?
C43 F7 1.351(6) . ?
C43 C44 1.370(7) . ?
C44 F8 1.347(6) . ?
C44 C45 1.365(7) . ?
C45 F9 1.345(6) . ?
C45 C46 1.371(7) . ?
C46 F10 1.367(6) . ?
C47 C48 1.369(7) . ?
C47 C52 1.392(7) . ?
C47 B1 1.664(8) . ?
C48 F11 1.370(6) . ?
C48 C49 1.388(7) . ?
C49 C50 1.356(8) . ?
C49 F12 1.356(6) . ?
C50 F13 1.356(6) . ?
C50 C51 1.371(7) . ?
C51 F14 1.353(6) . ?
C51 C52 1.357(7) . ?
C52 F15 1.365(6) . ?
C53 C54 1.383(7) . ?
C53 C58 1.384(7) . ?
C53 B1 1.652(8) . ?
C54 C55 1.358(8) . ?
C54 F16 1.364(6) . ?
C55 F17 1.358(6) . ?
C55 C56 1.378(8) . ?
C56 F18 1.344(7) . ?
C56 C57 1.372(8) . ?
C57 C58 1.362(8) . ?
C57 F19 1.364(7) . ?
C58 F20 1.359(6) . ?
C59 C60 1.500(11) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O1 1.503(11) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.446(12) . ?
C61 O1 1.471(11) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.397(15) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 O2 1.434(13) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.41(2) . ?
C65 O2 1.491(18) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
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
C11 C6 C7 C8 -1.0(9) . . . . ?
N2 C6 C7 C8 176.7(5) . . . . ?
C11 C6 C7 C12 178.5(5) . . . . ?
N2 C6 C7 C12 -3.8(8) . . . . ?
C6 C7 C8 C9 1.6(10) . . . . ?
C12 C7 C8 C9 -177.9(6) . . . . ?
C7 C8 C9 C10 -1.6(11) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C7 C6 C11 C10 0.4(8) . . . . ?
N2 C6 C11 C10 -177.3(5) . . . . ?
C7 C6 C11 C15 -176.1(6) . . . . ?
N2 C6 C11 C15 6.2(9) . . . . ?
C9 C10 C11 C6 -0.3(9) . . . . ?
C9 C10 C11 C15 176.3(7) . . . . ?
C8 C7 C12 C13 -59.5(8) . . . . ?
C6 C7 C12 C13 121.0(6) . . . . ?
C8 C7 C12 C14 62.8(8) . . . . ?
C6 C7 C12 C14 -116.7(6) . . . . ?
C6 C11 C15 C17 109.4(8) . . . . ?
C10 C11 C15 C17 -67.1(9) . . . . ?
C6 C11 C15 C16 -127.3(6) . . . . ?
C10 C11 C15 C16 56.2(9) . . . . ?
N2 C19 C20 C21 17.3(9) . . . . ?
C18 C19 C20 C21 -163.2(6) . . . . ?
C19 C20 C21 N3 -17.1(9) . . . . ?
C19 C20 C21 C22 164.5(5) . . . . ?
C28 C23 C24 C25 -3.0(8) . . . . ?
N3 C23 C24 C25 179.4(5) . . . . ?
C28 C23 C24 C29 177.1(5) . . . . ?
N3 C23 C24 C29 -0.6(7) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C29 C24 C25 C26 -178.9(5) . . . . ?
C24 C25 C26 C27 1.4(9) . . . . ?
C25 C26 C27 C28 -2.3(9) . . . . ?
C26 C27 C28 C23 0.6(9) . . . . ?
C26 C27 C28 C32 179.9(6) . . . . ?
C24 C23 C28 C27 2.1(8) . . . . ?
N3 C23 C28 C27 179.8(5) . . . . ?
C24 C23 C28 C32 -177.1(5) . . . . ?
N3 C23 C28 C32 0.5(8) . . . . ?
C23 C24 C29 C30 -138.0(5) . . . . ?
C25 C24 C29 C30 42.1(7) . . . . ?
C23 C24 C29 C31 98.2(6) . . . . ?
C25 C24 C29 C31 -81.7(6) . . . . ?
C27 C28 C32 C34 -70.7(8) . . . . ?
C23 C28 C32 C34 108.6(7) . . . . ?
C27 C28 C32 C33 54.3(8) . . . . ?
C23 C28 C32 C33 -126.4(6) . . . . ?
C40 C35 C36 F1 -177.5(5) . . . . ?
B1 C35 C36 F1 -2.2(8) . . . . ?
C40 C35 C36 C37 1.1(8) . . . . ?
B1 C35 C36 C37 176.4(5) . . . . ?
F1 C36 C37 F2 -1.3(8) . . . . ?
C35 C36 C37 F2 -180.0(5) . . . . ?
F1 C36 C37 C38 178.7(5) . . . . ?
C35 C36 C37 C38 0.1(9) . . . . ?
F2 C37 C38 C39 179.7(5) . . . . ?
C36 C37 C38 C39 -0.4(9) . . . . ?
F2 C37 C38 F3 -1.6(9) . . . . ?
C36 C37 C38 F3 178.3(5) . . . . ?
F3 C38 C39 F4 1.1(8) . . . . ?
C37 C38 C39 F4 179.8(5) . . . . ?
F3 C38 C39 C40 -179.3(5) . . . . ?
C37 C38 C39 C40 -0.6(9) . . . . ?
C36 C35 C40 F5 178.5(5) . . . . ?
B1 C35 C40 F5 3.6(9) . . . . ?
C36 C35 C40 C39 -2.1(8) . . . . ?
B1 C35 C40 C39 -177.1(5) . . . . ?
C38 C39 C40 F5 -178.6(5) . . . . ?
F4 C39 C40 F5 1.0(7) . . . . ?
C38 C39 C40 C35 2.0(9) . . . . ?
F4 C39 C40 C35 -178.4(5) . . . . ?
C46 C41 C42 F6 179.1(4) . . . . ?
B1 C41 C42 F6 1.3(7) . . . . ?
C46 C41 C42 C43 -3.5(7) . . . . ?
B1 C41 C42 C43 178.7(5) . . . . ?
F6 C42 C43 F7 -1.0(7) . . . . ?
C41 C42 C43 F7 -178.4(5) . . . . ?
F6 C42 C43 C44 178.6(5) . . . . ?
C41 C42 C43 C44 1.2(8) . . . . ?
F7 C43 C44 F8 0.7(8) . . . . ?
C42 C43 C44 F8 -179.0(5) . . . . ?
F7 C43 C44 C45 -179.4(5) . . . . ?
C42 C43 C44 C45 1.0(8) . . . . ?
F8 C44 C45 F9 -0.6(8) . . . . ?
C43 C44 C45 F9 179.4(5) . . . . ?
F8 C44 C45 C46 179.4(5) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
F9 C45 C46 F10 -2.0(7) . . . . ?
C44 C45 C46 F10 177.9(5) . . . . ?
F9 C45 C46 C41 177.8(5) . . . . ?
C44 C45 C46 C41 -2.2(8) . . . . ?
C42 C41 C46 F10 -176.1(4) . . . . ?
B1 C41 C46 F10 1.4(8) . . . . ?
C42 C41 C46 C45 4.0(7) . . . . ?
B1 C41 C46 C45 -178.4(5) . . . . ?
C52 C47 C48 F11 -178.3(4) . . . . ?
B1 C47 C48 F11 -4.5(8) . . . . ?
C52 C47 C48 C49 1.1(8) . . . . ?
B1 C47 C48 C49 174.9(5) . . . . ?
C47 C48 C49 C50 0.0(9) . . . . ?
F11 C48 C49 C50 179.4(5) . . . . ?
C47 C48 C49 F12 179.3(5) . . . . ?
F11 C48 C49 F12 -1.3(7) . . . . ?
F12 C49 C50 F13 -1.2(8) . . . . ?
C48 C49 C50 F13 178.1(5) . . . . ?
F12 C49 C50 C51 179.8(5) . . . . ?
C48 C49 C50 C51 -0.9(8) . . . . ?
C49 C50 C51 F14 179.5(5) . . . . ?
F13 C50 C51 F14 0.5(8) . . . . ?
C49 C50 C51 C52 0.6(8) . . . . ?
F13 C50 C51 C52 -178.4(5) . . . . ?
F14 C51 C52 F15 2.7(7) . . . . ?
C50 C51 C52 F15 -178.4(4) . . . . ?
F14 C51 C52 C47 -178.3(5) . . . . ?
C50 C51 C52 C47 0.6(8) . . . . ?
C48 C47 C52 C51 -1.4(8) . . . . ?
B1 C47 C52 C51 -175.8(5) . . . . ?
C48 C47 C52 F15 177.6(4) . . . . ?
B1 C47 C52 F15 3.2(7) . . . . ?
C58 C53 C54 C55 3.2(8) . . . . ?
B1 C53 C54 C55 178.1(5) . . . . ?
C58 C53 C54 F16 -177.6(5) . . . . ?
B1 C53 C54 F16 -2.7(7) . . . . ?
F16 C54 C55 F17 -1.6(8) . . . . ?
C53 C54 C55 F17 177.6(5) . . . . ?
F16 C54 C55 C56 179.4(5) . . . . ?
C53 C54 C55 C56 -1.3(9) . . . . ?
C54 C55 C56 F18 178.8(5) . . . . ?
F17 C55 C56 F18 -0.2(9) . . . . ?
C54 C55 C56 C57 -0.7(9) . . . . ?
F17 C55 C56 C57 -179.7(5) . . . . ?
F18 C56 C57 C58 -178.8(6) . . . . ?
C55 C56 C57 C58 0.7(10) . . . . ?
F18 C56 C57 F19 1.5(9) . . . . ?
C55 C56 C57 F19 -179.0(5) . . . . ?
F19 C57 C58 F20 0.9(8) . . . . ?
C56 C57 C58 F20 -178.8(5) . . . . ?
F19 C57 C58 C53 -178.9(5) . . . . ?
C56 C57 C58 C53 1.4(10) . . . . ?
C54 C53 C58 F20 177.0(5) . . . . ?
B1 C53 C58 F20 2.6(8) . . . . ?
C54 C53 C58 C57 -3.2(8) . . . . ?
B1 C53 C58 C57 -177.6(6) . . . . ?
C54 C53 B1 C41 53.8(6) . . . . ?
C58 C53 B1 C41 -132.2(5) . . . . ?
C54 C53 B1 C35 -67.8(6) . . . . ?
C58 C53 B1 C35 106.2(6) . . . . ?
C54 C53 B1 C47 169.6(5) . . . . ?
C58 C53 B1 C47 -16.3(8) . . . . ?
C46 C41 B1 C53 11.8(7) . . . . ?
C42 C41 B1 C53 -170.8(4) . . . . ?
C46 C41 B1 C35 127.8(5) . . . . ?
C42 C41 B1 C35 -54.8(6) . . . . ?
C46 C41 B1 C47 -110.5(6) . . . . ?
C42 C41 B1 C47 66.9(6) . . . . ?
C36 C35 B1 C53 -66.8(6) . . . . ?
C40 C35 B1 C53 107.8(6) . . . . ?
C36 C35 B1 C41 170.3(5) . . . . ?
C40 C35 B1 C41 -15.0(8) . . . . ?
C36 C35 B1 C47 55.6(7) . . . . ?
C40 C35 B1 C47 -129.8(6) . . . . ?
C48 C47 B1 C53 131.0(6) . . . . ?
C52 C47 B1 C53 -55.6(6) . . . . ?
C48 C47 B1 C41 -106.0(6) . . . . ?
C52 C47 B1 C41 67.4(6) . . . . ?
C48 C47 B1 C35 14.8(8) . . . . ?
C52 C47 B1 C35 -171.7(5) . . . . ?
C3 C2 N1 Nb1 -151(7) . . . . ?
C4 C2 N1 Nb1 -28(7) . . . . ?
C5 C2 N1 Nb1 89(7) . . . . ?
N3 Nb1 N1 C2 -42(7) . . . . ?
N2 Nb1 N1 C2 61(7) . . . . ?
C1 Nb1 N1 C2 -168(7) . . . . ?
C20 C19 N2 C6 -170.0(5) . . . . ?
C18 C19 N2 C6 10.5(7) . . . . ?
C20 C19 N2 Nb1 27.9(5) . . . . ?
C18 C19 N2 Nb1 -151.6(4) . . . . ?
C11 C6 N2 C19 -99.5(6) . . . . ?
C7 C6 N2 C19 82.8(6) . . . . ?
C11 C6 N2 Nb1 57.5(6) . . . . ?
C7 C6 N2 Nb1 -120.2(5) . . . . ?
N1 Nb1 N2 C19 -169.0(3) . . . . ?
N3 Nb1 N2 C19 -57.4(3) . . . . ?
C1 Nb1 N2 C19 67.0(4) . . . . ?
N1 Nb1 N2 C6 31.3(5) . . . . ?
N3 Nb1 N2 C6 142.9(4) . . . . ?
C1 Nb1 N2 C6 -92.8(5) . . . . ?
C20 C21 N3 C23 169.1(5) . . . . ?
C22 C21 N3 C23 -12.6(7) . . . . ?
C20 C21 N3 Nb1 -28.0(5) . . . . ?
C22 C21 N3 Nb1 150.3(4) . . . . ?
C24 C23 N3 C21 -95.7(6) . . . . ?
C28 C23 N3 C21 86.5(6) . . . . ?
C24 C23 N3 Nb1 107.1(5) . . . . ?
C28 C23 N3 Nb1 -70.6(6) . . . . ?
N1 Nb1 N3 C21 169.1(3) . . . . ?
N2 Nb1 N3 C21 57.2(3) . . . . ?
C1 Nb1 N3 C21 -69.5(4) . . . . ?
N1 Nb1 N3 C23 -31.2(5) . . . . ?
N2 Nb1 N3 C23 -143.1(4) . . . . ?
C1 Nb1 N3 C23 90.2(5) . . . . ?
C62 C61 O1 C60 174.6(7) . . . . ?
C59 C60 O1 C61 -175.0(7) . . . . ?
C63 C64 O2 C65 -172.8(12) . . . . ?
C66 C65 O2 C64 -178.0(17) . . . . ?
