#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/96/2019611.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019611
loop_
_publ_author_name
'Kucera, Benjamin E.'
'Jilek, Robert E.'
'Brennessel, William W.'
'Ellis, John E.'
_publ_section_title
;
 Bis(pyrene)metal complexes of vanadium, niobium and titanium: isolable
 homoleptic pyrene complexes of transition metals
;
_journal_coeditor_code           WQ3068
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614015290
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Nb (C16 H10)2]'
_chemical_formula_moiety         'C32 H20 Nb'
_chemical_formula_sum            'C32 H20 Nb'
_chemical_formula_weight         497.39
_chemical_name_common            7057
_chemical_name_systematic
;
Bis[(1,2,3,3a,10a,10b-η)-pyrene]niobium(0)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2014
_cell_angle_alpha                90
_cell_angle_beta                 105.554(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5838(12)
_cell_length_b                   9.5974(13)
_cell_length_c                   12.8876(18)
_cell_measurement_reflns_used    2133
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.46
_cell_volume                     1022.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9829
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         2.463
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_correction_T_min  0.8386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       needle
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0302P)²+1.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                1360
_reflns_number_total             1814
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wq3068sup1.cif
_cod_data_source_block           II
_cod_database_code               2019611
_cod_database_fobs_code          2019611
#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   0.839
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2.014
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Nb Nb1 0.73045(6) 0.58271(5) 0.60072(4) 0.01324(15) Uani d 0.5
C C1 0.7240(3) 0.8181(3) 0.5674(2) 0.0228(7) Uani d 1
H H1 0.7252 0.8900 0.6183 0.027 Uiso calc 1
C C2 0.8707(4) 0.7637(3) 0.5566(2) 0.0230(7) Uani d 1
H H2 0.9703 0.8011 0.5984 0.028 Uiso calc 1
C C3 0.8708(3) 0.6547(3) 0.4846(2) 0.0210(7) Uani d 1
H H3 0.9710 0.6173 0.4796 0.025 Uiso calc 1
C C4 0.7249(3) 0.5991(3) 0.4192(2) 0.0178(6) Uani d 1
C C5 0.7199(3) 0.4864(3) 0.3446(2) 0.0182(6) Uani d 1
H H5 0.8185 0.4472 0.3382 0.022 Uiso calc 1
C C6 0.5787(3) 0.4353(3) 0.2837(2) 0.0195(6) Uani d 1
H H6 0.5805 0.3603 0.2360 0.023 Uiso calc 1
C C7 0.4249(3) 0.4911(3) 0.2889(2) 0.0178(6) Uani d 1
C C8 0.2766(3) 0.4382(3) 0.2254(2) 0.0230(7) Uani d 1
H H8 0.2760 0.3640 0.1765 0.028 Uiso calc 1
C C9 0.1305(4) 0.4948(3) 0.2342(2) 0.0244(7) Uani d 1
H H9 0.0313 0.4584 0.1910 0.029 Uiso calc 1
C C10 0.1280(3) 0.6043(3) 0.3057(2) 0.0215(7) Uani d 1
H H10 0.0275 0.6416 0.3102 0.026 Uiso calc 1
C C11 0.2747(3) 0.6596(3) 0.3712(2) 0.0174(6) Uani d 1
C C12 0.2800(3) 0.7694(3) 0.4494(2) 0.0203(6) Uani d 1
H H12 0.1814 0.8071 0.4572 0.024 Uiso calc 1
C C13 0.4211(3) 0.8193(3) 0.5111(2) 0.0195(6) Uani d 1
H H13 0.4191 0.8912 0.5613 0.023 Uiso calc 1
C C14 0.5746(3) 0.7672(3) 0.5035(2) 0.0179(6) Uani d 1
C C15 0.5754(3) 0.6560(3) 0.4288(2) 0.0153(6) Uani d 1
C C16 0.4246(3) 0.6022(3) 0.3633(2) 0.0145(6) Uani d 1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C3 Nb1 C8 . 3_666 147.11(11)
C3 Nb1 C9 . 3_666 118.70(11)
C8 Nb1 C9 3_666 3_666 35.95(10)
C3 Nb1 C2 . . 35.91(10)
C8 Nb1 C2 3_666 . 118.14(11)
C9 Nb1 C2 3_666 . 107.74(11)
C3 Nb1 C1 . . 64.34(11)
C8 Nb1 C1 3_666 . 105.45(11)
C9 Nb1 C1 3_666 . 118.58(11)
C2 Nb1 C1 . . 35.79(10)
C3 Nb1 C7 . 3_666 176.88(10)
C8 Nb1 C7 3_666 3_666 35.91(10)
C9 Nb1 C7 3_666 3_666 64.32(10)
C2 Nb1 C7 . 3_666 145.31(11)
C1 Nb1 C7 . 3_666 115.37(10)
C3 Nb1 C10 . 3_666 106.42(10)
C8 Nb1 C10 3_666 3_666 64.26(10)
C9 Nb1 C10 3_666 3_666 35.56(11)
C2 Nb1 C10 . 3_666 118.92(10)
C1 Nb1 C10 . 3_666 147.36(10)
C7 Nb1 C10 3_666 3_666 75.53(10)
C3 Nb1 C4 . . 35.76(10)
C8 Nb1 C4 3_666 . 177.13(10)
C9 Nb1 C4 3_666 . 145.79(11)
C2 Nb1 C4 . . 64.34(10)
C1 Nb1 C4 . . 75.70(10)
C7 Nb1 C4 3_666 . 141.23(10)
C10 Nb1 C4 3_666 . 116.20(10)
C3 Nb1 C16 . 3_666 142.57(10)
C8 Nb1 C16 3_666 3_666 64.49(10)
C9 Nb1 C16 3_666 3_666 75.49(10)
C2 Nb1 C16 . 3_666 176.77(10)
C1 Nb1 C16 . 3_666 142.85(10)
C7 Nb1 C16 3_666 3_666 35.97(10)
C10 Nb1 C16 3_666 3_666 63.62(9)
C4 Nb1 C16 . 3_666 112.98(10)
C3 Nb1 C11 . 3_666 115.96(10)
C8 Nb1 C11 3_666 3_666 75.77(10)
C9 Nb1 C11 3_666 3_666 63.83(10)
C2 Nb1 C11 . 3_666 145.76(10)
C1 Nb1 C11 . 3_666 177.30(10)
C7 Nb1 C11 3_666 3_666 64.17(10)
C10 Nb1 C11 3_666 3_666 35.34(10)
C4 Nb1 C11 . 3_666 102.97(10)
C16 Nb1 C11 3_666 3_666 35.42(9)
C3 Nb1 C14 . . 75.36(10)
C8 Nb1 C14 3_666 . 115.39(10)
C9 Nb1 C14 3_666 . 145.42(11)
C2 Nb1 C14 . . 63.73(10)
C1 Nb1 C14 . . 35.23(10)
C7 Nb1 C14 3_666 . 102.60(10)
C10 Nb1 C14 3_666 . 177.28(10)
C4 Nb1 C14 . . 64.00(9)
C16 Nb1 C14 3_666 . 113.70(10)
C11 Nb1 C14 3_666 . 142.08(10)
C3 Nb1 C15 . . 63.64(10)
C8 Nb1 C15 3_666 . 142.65(10)
C9 Nb1 C15 3_666 . 177.25(10)
C2 Nb1 C15 . . 75.00(10)
C1 Nb1 C15 . . 63.46(10)
C7 Nb1 C15 3_666 . 113.32(10)
C10 Nb1 C15 3_666 . 143.43(10)
C4 Nb1 C15 . . 35.45(9)
C16 Nb1 C15 3_666 . 101.77(9)
C11 Nb1 C15 3_666 . 114.09(10)
C14 Nb1 C15 . . 35.41(9)
C2 C1 C14 . . 120.8(3)
C2 C1 Nb1 . . 71.09(18)
C14 C1 Nb1 . . 75.01(17)
C2 C1 H1 . . 119.6
C14 C1 H1 . . 119.6
Nb1 C1 H1 . . 126.2
C3 C2 C1 . . 120.2(3)
C3 C2 Nb1 . . 71.85(17)
C1 C2 Nb1 . . 73.13(17)
C3 C2 H2 . . 119.9
C1 C2 H2 . . 119.9
Nb1 C2 H2 . . 127.1
C2 C3 C4 . . 121.4(3)
C2 C3 Nb1 . . 72.24(17)
C4 C3 Nb1 . . 74.70(16)
C2 C3 H3 . . 119.3
C4 C3 H3 . . 119.3
Nb1 C3 H3 . . 125.5
C3 C4 C15 . . 118.5(3)
C3 C4 C5 . . 123.0(3)
C15 C4 C5 . . 118.5(2)
C3 C4 Nb1 . . 69.55(16)
C15 C4 Nb1 . . 73.53(16)
C5 C4 Nb1 . . 127.4(2)
C6 C5 C4 . . 121.6(3)
C6 C5 H5 . . 119.2
C4 C5 H5 . . 119.2
C5 C6 C7 . . 121.9(3)
C5 C6 H6 . . 119.0
C7 C6 H6 . . 119.0
C8 C7 C16 . . 119.5(3)
C8 C7 C6 . . 122.3(3)
C16 C7 C6 . . 118.2(2)
C8 C7 Nb1 . 3_666 70.52(17)
C16 C7 Nb1 . 3_666 73.21(15)
C6 C7 Nb1 . 3_666 127.01(19)
C9 C8 C7 . . 120.1(3)
C9 C8 Nb1 . 3_666 72.04(17)
C7 C8 Nb1 . 3_666 73.57(17)
C9 C8 H8 . . 119.9
C7 C8 H8 . . 119.9
Nb1 C8 H8 3_666 . 126.3
C8 C9 C10 . . 121.1(3)
C8 C9 Nb1 . 3_666 72.01(17)
C10 C9 Nb1 . 3_666 74.12(17)
C8 C9 H9 . . 119.4
C10 C9 H9 . . 119.4
Nb1 C9 H9 3_666 . 126.3
C9 C10 C11 . . 120.3(3)
C9 C10 Nb1 . 3_666 70.32(17)
C11 C10 Nb1 . 3_666 73.85(16)
C9 C10 H10 . . 119.8
C11 C10 H10 . . 119.8
Nb1 C10 H10 3_666 . 128.2
C10 C11 C16 . . 119.1(3)
C10 C11 C12 . . 122.9(3)
C16 C11 C12 . . 118.0(2)
C10 C11 Nb1 . 3_666 70.81(16)
C16 C11 Nb1 . 3_666 71.62(15)
C12 C11 Nb1 . 3_666 127.52(19)
C13 C12 C11 . . 121.6(3)
C13 C12 H12 . . 119.2
C11 C12 H12 . . 119.2
C12 C13 C14 . . 122.2(3)
C12 C13 H13 . . 118.9
C14 C13 H13 . . 118.9
C1 C14 C13 . . 123.1(3)
C1 C14 C15 . . 118.7(3)
C13 C14 C15 . . 118.2(3)
C1 C14 Nb1 . . 69.75(16)
C13 C14 Nb1 . . 128.53(19)
C15 C14 Nb1 . . 72.31(15)
C4 C15 C16 . . 120.0(2)
C4 C15 C14 . . 120.4(2)
C16 C15 C14 . . 119.6(2)
C4 C15 Nb1 . . 71.02(15)
C16 C15 Nb1 . . 129.41(18)
C14 C15 Nb1 . . 72.28(15)
C11 C16 C7 . . 119.8(2)
C11 C16 C15 . . 120.4(2)
C7 C16 C15 . . 119.8(2)
C11 C16 Nb1 . 3_666 72.97(15)
C7 C16 Nb1 . 3_666 70.81(15)
C15 C16 Nb1 . 3_666 128.82(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 C3 . 2.266(3) y
Nb1 C8 3_666 2.267(3) ?
Nb1 C9 3_666 2.268(3) ?
Nb1 C2 . 2.271(3) y
Nb1 C1 . 2.297(3) y
Nb1 C7 3_666 2.307(3) ?
Nb1 C10 3_666 2.317(3) ?
Nb1 C4 . 2.333(3) y
Nb1 C16 3_666 2.338(3) ?
Nb1 C11 3_666 2.356(3) ?
Nb1 C14 . 2.365(3) y
Nb1 C15 . 2.366(3) y
C1 C2 . 1.404(4) ?
C1 C14 . 1.413(4) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.399(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.413(4) ?
C3 H3 . 0.9500 ?
C4 C15 . 1.431(4) ?
C4 C5 . 1.440(4) ?
C5 C6 . 1.347(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.443(4) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.410(4) ?
C7 C16 . 1.435(4) ?
C7 Nb1 3_666 2.307(3) y
C8 C9 . 1.399(4) ?
C8 Nb1 3_666 2.267(3) y
C8 H8 . 0.9500 ?
C9 C10 . 1.401(4) ?
C9 Nb1 3_666 2.268(3) y
C9 H9 . 0.9500 ?
C10 C11 . 1.419(4) ?
C10 Nb1 3_666 2.317(3) y
C10 H10 . 0.9500 ?
C11 C16 . 1.428(4) ?
C11 C12 . 1.450(4) ?
C11 Nb1 3_666 2.356(3) y
C12 C13 . 1.346(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.437(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.439(4) ?
C15 C16 . 1.437(4) ?
C16 Nb1 3_666 2.338(3) y
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C14 C1 C2 C3 . . -2.1(4)
Nb1 C1 C2 C3 . . 56.4(3)
C14 C1 C2 Nb1 . . -58.5(3)
C1 C2 C3 C4 . . 1.7(4)
Nb1 C2 C3 C4 . . 58.7(2)
C1 C2 C3 Nb1 . . -57.0(3)
C2 C3 C4 C15 . . -0.6(4)
Nb1 C3 C4 C15 . . 56.9(2)
C2 C3 C4 C5 . . -179.6(3)
Nb1 C3 C4 C5 . . -122.1(3)
C2 C3 C4 Nb1 . . -57.5(2)
C3 C4 C5 C6 . . 179.7(3)
C15 C4 C5 C6 . . 0.7(4)
Nb1 C4 C5 C6 . . 91.2(3)
C4 C5 C6 C7 . . 0.6(4)
C5 C6 C7 C8 . . 180.0(3)
C5 C6 C7 C16 . . -1.4(4)
C5 C6 C7 Nb1 . 3_666 -91.1(3)
C16 C7 C8 C9 . . 0.6(4)
C6 C7 C8 C9 . . 179.2(3)
Nb1 C7 C8 C9 3_666 . 57.1(3)
C16 C7 C8 Nb1 . 3_666 -56.5(2)
C6 C7 C8 Nb1 . 3_666 122.1(3)
C7 C8 C9 C10 . . 0.0(4)
Nb1 C8 C9 C10 3_666 . 57.9(3)
C7 C8 C9 Nb1 . 3_666 -57.9(2)
C8 C9 C10 C11 . . -0.3(4)
Nb1 C9 C10 C11 3_666 . 56.5(2)
C8 C9 C10 Nb1 . 3_666 -56.9(3)
C9 C10 C11 C16 . . 0.0(4)
Nb1 C10 C11 C16 3_666 . 54.8(2)
C9 C10 C11 C12 . . -177.8(3)
Nb1 C10 C11 C12 3_666 . -122.9(3)
C9 C10 C11 Nb1 . 3_666 -54.9(2)
C10 C11 C12 C13 . . 179.5(3)
C16 C11 C12 C13 . . 1.7(4)
Nb1 C11 C12 C13 3_666 . 89.3(3)
C11 C12 C13 C14 . . 0.0(4)
C2 C1 C14 C13 . . -179.9(3)
Nb1 C1 C14 C13 . . 123.5(3)
C2 C1 C14 C15 . . 1.5(4)
Nb1 C1 C14 C15 . . -55.2(2)
C2 C1 C14 Nb1 . . 56.6(3)
C12 C13 C14 C1 . . 179.9(3)
C12 C13 C14 C15 . . -1.4(4)
C12 C13 C14 Nb1 . . -90.6(3)
C3 C4 C15 C16 . . 179.9(2)
C5 C4 C15 C16 . . -1.1(4)
Nb1 C4 C15 C16 . . -125.2(2)
C3 C4 C15 C14 . . 0.0(4)
C5 C4 C15 C14 . . 179.0(2)
Nb1 C4 C15 C14 . . 54.9(2)
C3 C4 C15 Nb1 . . -54.9(2)
C5 C4 C15 Nb1 . . 124.1(2)
C1 C14 C15 C4 . . -0.4(4)
C13 C14 C15 C4 . . -179.1(2)
Nb1 C14 C15 C4 . . -54.3(2)
C1 C14 C15 C16 . . 179.7(2)
C13 C14 C15 C16 . . 1.0(4)
Nb1 C14 C15 C16 . . 125.8(2)
C1 C14 C15 Nb1 . . 53.9(2)
C13 C14 C15 Nb1 . . -124.8(2)
C10 C11 C16 C7 . . 0.7(4)
C12 C11 C16 C7 . . 178.5(2)
Nb1 C11 C16 C7 3_666 . 55.1(2)
C10 C11 C16 C15 . . -179.9(2)
C12 C11 C16 C15 . . -2.1(4)
Nb1 C11 C16 C15 3_666 . -125.5(2)
C10 C11 C16 Nb1 . 3_666 -54.5(2)
C12 C11 C16 Nb1 . 3_666 123.4(2)
C8 C7 C16 C11 . . -1.0(4)
C6 C7 C16 C11 . . -179.6(2)
Nb1 C7 C16 C11 3_666 . -56.1(2)
C8 C7 C16 C15 . . 179.6(2)
C6 C7 C16 C15 . . 1.0(4)
Nb1 C7 C16 C15 3_666 . 124.4(2)
C8 C7 C16 Nb1 . 3_666 55.2(2)
C6 C7 C16 Nb1 . 3_666 -123.5(2)
C4 C15 C16 C11 . . -179.1(2)
C14 C15 C16 C11 . . 0.8(4)
Nb1 C15 C16 C11 . . 91.5(3)
C4 C15 C16 C7 . . 0.3(4)
C14 C15 C16 C7 . . -179.8(2)
Nb1 C15 C16 C7 . . -89.0(3)
C4 C15 C16 Nb1 . 3_666 88.8(3)
C14 C15 C16 Nb1 . 3_666 -91.3(3)
Nb1 C15 C16 Nb1 . 3_666 -0.5(4)
