#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/67/2016793.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_2016793
loop_
_publ_author_name
'Hector, Andrew L.'
'Jura, Marek'
'Levason, William'
'Reid, Gillian'
'Reid, Stuart D.'
'Webster, Michael'
_publ_section_title
;
 [{Cp₂(tBuSe)Nb}₂E] (E = O and Se) with
 bridging oxide or selenide ligands
;
_journal_coeditor_code           BM3060
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m321
_journal_page_last               m323
_journal_paper_doi               10.1107/S0108270108025055
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Nb2 (C5 H5)4 (C4 H9 Se)2 Se]'
_chemical_formula_moiety         'C28 H38 Nb2 Se3'
_chemical_formula_structural     '[Nb2 (C5 H5)4 (C4 H9 Se)2 Se]'
_chemical_formula_sum            'C28 H38 Nb2 Se3'
_chemical_formula_weight         797.28
_chemical_name_systematic
;
μ-selenido-bis[(tert-butylselenolato)bis(η⁵-cyclopentadienyl)niobium(IV)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.583(8)
_cell_length_b                   7.9548(15)
_cell_length_c                   26.520(7)
_cell_measurement_reflns_used    10429
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     5694(3)
_computing_cell_refinement
;
COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_reduction
;
COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31432
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.656
_exptl_absorpt_correction_T_max  0.7560
_exptl_absorpt_correction_T_min  0.5136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.817
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6538
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0413
_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)+(0.0168P)²+15.2700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                4694
_reflns_number_total             6538
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm3060.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016793
_cod_database_fobs_code          2016793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_refinement_flags
_atom_site_occupancy
Nb Nb1 0.063734(15) 0.52132(5) 0.144254(19) 0.01341(10) Uani d . 1
Nb Nb2 0.198133(15) 0.32688(5) 0.125843(18) 0.01238(10) Uani d . 1
Se Se1 0.134400(17) 0.44206(6) 0.25388(2) 0.01579(11) Uani d . 1
Se Se2 0.134871(17) 0.52506(5) 0.12505(2) 0.01444(11) Uani d . 1
Se Se3 0.124085(18) 0.23327(6) 0.02186(2) 0.01689(12) Uani d . 1
C C1 0.11269(18) 0.3866(6) 0.3112(2) 0.0188(11) Uani d . 1
C C2 0.16075(19) 0.3821(7) 0.3716(2) 0.0288(13) Uani d . 1
H H2A 0.1827 0.2950 0.3717 0.043 Uiso calc R 1
H H2B 0.1530 0.3569 0.4022 0.043 Uiso calc R 1
H H2C 0.1772 0.4916 0.3797 0.043 Uiso calc R 1
C C3 0.07857(19) 0.5230(6) 0.3110(2) 0.0258(12) Uani d . 1
H H3A 0.0478 0.5253 0.2724 0.039 Uiso calc R 1
H H3B 0.0951 0.6325 0.3187 0.039 Uiso calc R 1
H H3C 0.0710 0.4987 0.3417 0.039 Uiso calc R 1
C C4 0.0873(2) 0.2148(6) 0.2982(2) 0.0266(12) Uani d . 1
H H4A 0.0564 0.2179 0.2597 0.040 Uiso calc R 1
H H4B 0.0799 0.1876 0.3288 0.040 Uiso calc R 1
H H4C 0.1094 0.1289 0.2978 0.040 Uiso calc R 1
C C5 0.14054(18) 0.0507(5) -0.0190(2) 0.0189(11) Uani d . 1
C C6 0.19286(18) -0.0164(6) 0.0181(2) 0.0226(12) Uani d . 1
H H6A 0.1975 -0.0653 0.0545 0.034 Uiso calc R 1
H H6B 0.2165 0.0757 0.0278 0.034 Uiso calc R 1
H H6C 0.1984 -0.1029 -0.0042 0.034 Uiso calc R 1
C C7 0.1325(2) 0.1278(6) -0.0755(2) 0.0286(13) Uani d . 1
H H7A 0.0985 0.1703 -0.0990 0.043 Uiso calc R 1
H H7B 0.1379 0.0422 -0.0982 0.043 Uiso calc R 1
H H7C 0.1558 0.2206 -0.0660 0.043 Uiso calc R 1
C C8 0.10316(19) -0.0903(6) -0.0334(2) 0.0279(13) Uani d . 1
H H8A 0.0695 -0.0456 -0.0575 0.042 Uiso calc R 1
H H8B 0.1077 -0.1366 0.0034 0.042 Uiso calc R 1
H H8C 0.1083 -0.1791 -0.0552 0.042 Uiso calc R 1
C C9 0.04568(17) 0.2209(5) 0.1467(2) 0.0169(11) Uani d . 1
H H9 0.0674 0.1508 0.1789 0.020 Uiso calc R 1
C C10 0.00674(17) 0.3205(5) 0.1427(2) 0.0175(11) Uani d . 1
H H10 -0.0017 0.3312 0.1722 0.021 Uiso calc R 1
C C11 -0.01703(18) 0.4002(6) 0.0874(2) 0.0244(12) Uani d . 1
H H11 -0.0449 0.4728 0.0722 0.029 Uiso calc R 1
C C12 0.00814(19) 0.3526(5) 0.0591(2) 0.0260(13) Uani d . 1
H H12 0.0002 0.3891 0.0210 0.031 Uiso calc RD 1
C C13 0.04664(19) 0.2436(5) 0.0952(2) 0.0217(12) Uani d . 1
H H13 0.0694 0.1939 0.0864 0.026 Uiso calc R 1
C C14 0.05650(18) 0.7993(5) 0.1043(2) 0.0169(11) Uani d . 1
H H14 0.0632 0.8145 0.0735 0.020 Uiso calc R 1
C C15 0.09097(18) 0.8104(5) 0.1654(2) 0.0165(11) Uani d . 1
H H15 0.1253 0.8348 0.1830 0.020 Uiso calc R 1
C C16 0.06628(19) 0.7796(5) 0.1961(2) 0.0220(12) Uani d . 1
H H16 0.0808 0.7806 0.2377 0.026 Uiso calc R 1
C C17 0.0164(2) 0.7471(6) 0.1541(3) 0.0258(13) Uani d . 1
H H17 -0.0088 0.7203 0.1622 0.031 Uiso calc R 1
C C18 0.01032(19) 0.7614(6) 0.0975(2) 0.0240(12) Uani d . 1
H H18 -0.0199 0.7476 0.0609 0.029 Uiso calc R 1
C C19 0.17465(18) 0.1478(5) 0.1818(2) 0.0189(11) Uani d . 1
H H19 0.1433 0.1615 0.1781 0.023 Uiso calc R 1
C C20 0.21813(18) 0.2346(6) 0.2217(2) 0.0187(11) Uani d . 1
H H20 0.2214 0.3170 0.2495 0.022 Uiso calc R 1
C C21 0.25566(19) 0.1768(6) 0.2129(2) 0.0200(11) Uani d . 1
H H21 0.2893 0.2115 0.2345 0.024 Uiso calc R 1
C C22 0.23512(17) 0.0582(5) 0.1664(2) 0.0169(11) Uani d . 1
H H22 0.2521 0.0024 0.1504 0.020 Uiso calc R 1
C C23 0.18491(18) 0.0382(5) 0.1484(2) 0.0173(11) Uani d . 1
H H23 0.1621 -0.0365 0.1188 0.021 Uiso calc R 1
C C24 0.27442(17) 0.4879(6) 0.1641(2) 0.0204(11) Uani d . 1
H H24 0.2979 0.4889 0.2053 0.024 Uiso calc R 1
C C25 0.23515(18) 0.5995(6) 0.1337(2) 0.0206(11) Uani d . 1
H H25 0.2274 0.6910 0.1505 0.025 Uiso calc R 1
C C26 0.20886(19) 0.5536(6) 0.0736(2) 0.0224(12) Uani d . 1
H H26 0.1800 0.6070 0.0430 0.027 Uiso calc R 1
C C27 0.23307(19) 0.4147(6) 0.0675(2) 0.0221(12) Uani d . 1
H H27 0.2237 0.3582 0.0317 0.027 Uiso calc R 1
C C28 0.27310(18) 0.3733(6) 0.1229(2) 0.0230(12) Uani d . 1
H H28 0.2956 0.2833 0.1313 0.028 Uiso calc R 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'
Se Se -0.0929 2.2259 '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_publ_flag
Nb2 Se2 Nb1 139.76(2) y
Se2 Nb1 Se1 83.97(3) y
Se2 Nb2 Se3 84.24(3) y
C1 Se1 Nb1 117.06(14) y
C5 Se3 Nb2 115.22(14) y
C3 C1 Se1 111.0(3) y
C4 C1 Se1 111.7(3) y
C2 C1 Se1 104.7(3) y
C6 C5 Se3 113.6(3) y
C7 C5 Se3 106.3(3) y
C8 C5 Se3 106.2(3) y
C11 Nb1 C10 34.17(16) ?
C11 Nb1 C14 105.42(17) ?
C10 Nb1 C14 134.96(16) ?
C11 Nb1 C15 131.63(16) ?
C10 Nb1 C15 144.46(16) ?
C14 Nb1 C15 33.94(15) ?
C11 Nb1 C18 76.30(17) ?
C10 Nb1 C18 101.55(16) ?
C14 Nb1 C18 33.84(16) ?
C15 Nb1 C18 55.78(16) ?
C11 Nb1 C12 33.83(17) ?
C10 Nb1 C12 55.90(16) ?
C14 Nb1 C12 103.94(16) ?
C15 Nb1 C12 137.88(16) ?
C18 Nb1 C12 89.10(17) ?
C11 Nb1 C17 81.44(18) ?
C10 Nb1 C17 89.74(16) ?
C14 Nb1 C17 56.51(16) ?
C15 Nb1 C17 55.83(16) ?
C18 Nb1 C17 33.93(16) ?
C12 Nb1 C17 108.69(18) ?
C11 Nb1 C16 113.89(17) ?
C10 Nb1 C16 112.00(16) ?
C14 Nb1 C16 56.34(16) ?
C15 Nb1 C16 33.70(15) ?
C18 Nb1 C16 55.74(17) ?
C12 Nb1 C16 141.68(18) ?
C17 Nb1 C16 33.36(16) ?
C11 Nb1 C9 55.96(16) ?
C10 Nb1 C9 33.98(15) ?
C14 Nb1 C9 158.42(16) ?
C15 Nb1 C9 167.31(16) ?
C18 Nb1 C9 131.99(16) ?
C12 Nb1 C9 54.66(15) ?
C17 Nb1 C9 123.27(16) ?
C16 Nb1 C9 137.65(16) ?
C11 Nb1 C13 55.90(17) ?
C10 Nb1 C13 55.85(16) ?
C14 Nb1 C13 129.93(16) ?
C15 Nb1 C13 157.61(16) ?
C18 Nb1 C13 122.05(17) ?
C12 Nb1 C13 33.00(16) ?
C17 Nb1 C13 137.33(17) ?
C16 Nb1 C13 167.79(17) ?
C9 Nb1 C13 32.73(15) ?
C11 Nb1 Se2 129.92(13) ?
C10 Nb1 Se2 137.60(11) ?
C14 Nb1 Se2 78.08(12) ?
C15 Nb1 Se2 77.91(11) ?
C18 Nb1 Se2 109.90(13) ?
C12 Nb1 Se2 96.18(13) ?
C17 Nb1 Se2 131.82(12) ?
C16 Nb1 Se2 109.07(12) ?
C9 Nb1 Se2 104.84(11) ?
C13 Nb1 Se2 83.10(12) ?
C11 Nb1 Se1 127.43(13) ?
C10 Nb1 Se1 93.27(12) ?
C14 Nb1 Se1 122.10(11) ?
C15 Nb1 Se1 88.66(11) ?
C18 Nb1 Se1 135.43(13) ?
C12 Nb1 Se1 132.65(11) ?
C17 Nb1 Se1 105.68(14) ?
C16 Nb1 Se1 79.71(12) ?
C9 Nb1 Se1 79.41(11) ?
C13 Nb1 Se1 101.11(12) ?
C21 Nb2 C20 34.05(16) ?
C21 Nb2 C26 131.94(17) ?
C20 Nb2 C26 143.47(16) ?
C21 Nb2 C22 34.31(15) ?
C20 Nb2 C22 56.88(16) ?
C26 Nb2 C22 138.06(17) ?
C21 Nb2 C25 105.89(17) ?
C20 Nb2 C25 109.51(16) ?
C26 Nb2 C25 33.97(16) ?
C22 Nb2 C25 131.06(16) ?
C21 Nb2 C27 113.02(17) ?
C20 Nb2 C27 144.07(17) ?
C26 Nb2 C27 33.74(15) ?
C22 Nb2 C27 105.39(16) ?
C25 Nb2 C27 55.72(16) ?
C21 Nb2 C19 55.78(17) ?
C20 Nb2 C19 33.82(15) ?
C26 Nb2 C19 165.82(16) ?
C22 Nb2 C19 55.81(15) ?
C25 Nb2 C19 139.33(16) ?
C27 Nb2 C19 160.37(15) ?
C21 Nb2 C24 76.63(17) ?
C20 Nb2 C24 93.46(17) ?
C26 Nb2 C24 55.97(16) ?
C22 Nb2 C24 97.77(16) ?
C25 Nb2 C24 33.30(15) ?
C27 Nb2 C24 55.56(17) ?
C19 Nb2 C24 127.04(17) ?
C21 Nb2 C28 80.95(17) ?
C20 Nb2 C28 110.85(18) ?
C26 Nb2 C28 55.78(17) ?
C22 Nb2 C28 83.96(16) ?
C25 Nb2 C28 55.48(16) ?
C27 Nb2 C28 33.24(16) ?
C19 Nb2 C28 135.80(17) ?
C24 Nb2 C28 33.58(15) ?
C21 Nb2 C23 55.86(16) ?
C20 Nb2 C23 56.01(15) ?
C26 Nb2 C23 158.81(16) ?
C22 Nb2 C23 33.59(15) ?
C25 Nb2 C23 161.75(17) ?
C27 Nb2 C23 127.93(15) ?
C19 Nb2 C23 33.11(14) ?
C24 Nb2 C23 130.15(16) ?
C28 Nb2 C23 116.05(16) ?
C21 Nb2 Se2 121.30(12) ?
C20 Nb2 Se2 88.37(12) ?
C26 Nb2 Se2 82.81(12) ?
C22 Nb2 Se2 138.89(11) ?
C25 Nb2 Se2 77.72(11) ?
C27 Nb2 Se2 115.69(12) ?
C19 Nb2 Se2 83.15(11) ?
C24 Nb2 Se2 106.32(11) ?
C28 Nb2 Se2 132.83(11) ?
C23 Nb2 Se2 110.45(11) ?
C21 Nb2 Se3 133.43(12) ?
C20 Nb2 Se3 128.80(12) ?
C26 Nb2 Se3 85.59(12) ?
C22 Nb2 Se3 100.27(11) ?
C25 Nb2 Se3 118.04(12) ?
C27 Nb2 Se3 82.20(13) ?
C19 Nb2 Se3 94.99(12) ?
C24 Nb2 Se3 137.17(12) ?
C28 Nb2 Se3 110.99(13) ?
C23 Nb2 Se3 79.64(11) ?
C3 C1 C4 110.3(4) ?
C3 C1 C2 109.5(4) ?
C4 C1 C2 109.4(4) ?
C1 C2 H2A 109.5 ?
C1 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
C1 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
C1 C3 H3A 109.5 ?
C1 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
C1 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
C1 C4 H4A 109.5 ?
C1 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
C1 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
C6 C5 C7 110.6(4) ?
C6 C5 C8 110.2(4) ?
C7 C5 C8 109.8(4) ?
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 ?
C5 C8 H8A 109.5 ?
C5 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C5 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C13 C9 C10 108.3(4) ?
C13 C9 Nb1 74.1(3) ?
C10 C9 Nb1 70.2(2) ?
C13 C9 H9 125.8 ?
C10 C9 H9 125.8 ?
Nb1 C9 H9 121.6 ?
C11 C10 C9 107.5(4) ?
C11 C10 Nb1 72.9(3) ?
C9 C10 Nb1 75.9(3) ?
C11 C10 H10 126.2 ?
C9 C10 H10 126.2 ?
Nb1 C10 H10 117.1 ?
C12 C11 C10 107.1(4) ?
C12 C11 Nb1 74.3(3) ?
C10 C11 Nb1 73.0(3) ?
C12 C11 H11 126.5 ?
C10 C11 H11 126.5 ?
Nb1 C11 H11 118.3 ?
C13 C12 C11 109.6(4) ?
C13 C12 Nb1 75.7(3) ?
C11 C12 Nb1 71.8(3) ?
C13 C12 H12 125.2 ?
C11 C12 H12 125.2 ?
Nb1 C12 H12 119.0 ?
C12 C13 C9 107.4(5) ?
C12 C13 Nb1 71.3(3) ?
C9 C13 Nb1 73.2(3) ?
C12 C13 H13 126.3 ?
C9 C13 H13 126.3 ?
Nb1 C13 H13 121.0 ?
C18 C14 C15 107.0(4) ?
C18 C14 Nb1 73.4(3) ?
C15 C14 Nb1 73.3(2) ?
C18 C14 H14 126.5 ?
C15 C14 H14 126.5 ?
Nb1 C14 H14 118.8 ?
C14 C15 C16 108.9(4) ?
C14 C15 Nb1 72.8(2) ?
C16 C15 Nb1 74.4(3) ?
C14 C15 H15 125.5 ?
C16 C15 H15 125.5 ?
Nb1 C15 H15 119.0 ?
C17 C16 C15 107.7(5) ?
C17 C16 Nb1 72.8(3) ?
C15 C16 Nb1 71.9(3) ?
C17 C16 H16 126.1 ?
C15 C16 H16 126.1 ?
Nb1 C16 H16 121.0 ?
C16 C17 C18 107.7(4) ?
C16 C17 Nb1 73.8(3) ?
C18 C17 Nb1 72.4(3) ?
C16 C17 H17 126.2 ?
C18 C17 H17 126.2 ?
Nb1 C17 H17 119.5 ?
C14 C18 C17 108.7(5) ?
C14 C18 Nb1 72.7(3) ?
C17 C18 Nb1 73.7(3) ?
C14 C18 H18 125.6 ?
C17 C18 H18 125.6 ?
Nb1 C18 H18 119.8 ?
C23 C19 C20 109.1(4) ?
C23 C19 Nb2 74.6(3) ?
C20 C19 Nb2 71.6(3) ?
C23 C19 H19 125.4 ?
C20 C19 H19 125.4 ?
Nb2 C19 H19 120.1 ?
C21 C20 C19 107.0(4) ?
C21 C20 Nb2 72.7(3) ?
C19 C20 Nb2 74.6(3) ?
C21 C20 H20 126.5 ?
C19 C20 H20 126.5 ?
Nb2 C20 H20 118.3 ?
C20 C21 C22 108.7(4) ?
C20 C21 Nb2 73.3(3) ?
C22 C21 Nb2 73.5(3) ?
C20 C21 H21 125.7 ?
C22 C21 H21 125.7 ?
Nb2 C21 H21 119.3 ?
C23 C22 C21 107.3(4) ?
C23 C22 Nb2 75.4(2) ?
C21 C22 Nb2 72.1(2) ?
C23 C22 H22 126.3 ?
C21 C22 H22 126.3 ?
Nb2 C22 H22 118.1 ?
C19 C23 C22 107.8(4) ?
C19 C23 Nb2 72.3(3) ?
C22 C23 Nb2 71.0(2) ?
C19 C23 H23 126.1 ?
C22 C23 H23 126.1 ?
Nb2 C23 H23 122.3 ?
C25 C24 C28 107.7(4) ?
C25 C24 Nb2 72.7(3) ?
C28 C24 Nb2 73.3(3) ?
C25 C24 H24 126.1 ?
C28 C24 H24 126.1 ?
Nb2 C24 H24 119.7 ?
C24 C25 C26 108.3(4) ?
C24 C25 Nb2 74.0(3) ?
C26 C25 Nb2 72.3(3) ?
C24 C25 H25 125.8 ?
C26 C25 H25 125.8 ?
Nb2 C25 H25 119.7 ?
C27 C26 C25 107.4(5) ?
C27 C26 Nb2 73.9(3) ?
C25 C26 Nb2 73.7(3) ?
C27 C26 H26 126.3 ?
C25 C26 H26 126.3 ?
Nb2 C26 H26 118.0 ?
C28 C27 C26 108.5(4) ?
C28 C27 Nb2 74.0(3) ?
C26 C27 Nb2 72.3(3) ?
C28 C27 H27 125.8 ?
C26 C27 H27 125.8 ?
Nb2 C27 H27 119.7 ?
C27 C28 C24 108.1(4) ?
C27 C28 Nb2 72.8(3) ?
C24 C28 Nb2 73.1(3) ?
C27 C28 H28 126.0 ?
C24 C28 H28 126.0 ?
Nb2 C28 H28 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 Se1 2.6630(11) y
Nb1 Se2 2.5488(9) y
Nb2 Se2 2.5366(7) y
Nb2 Se3 2.6326(11) y
Se1 C1 2.014(5) y
Se3 C5 2.034(5) y
C1 C2 1.532(7) n
C1 C3 1.527(6) n
C1 C4 1.530(6) n
C5 C6 1.515(6) n
C5 C7 1.514(6) n
C5 C8 1.526(6) n
Nb1 C11 2.390(5) ?
Nb1 C10 2.391(4) ?
Nb1 C14 2.411(4) ?
Nb1 C15 2.417(4) ?
Nb1 C18 2.420(5) ?
Nb1 C12 2.422(5) ?
Nb1 C17 2.436(5) ?
Nb1 C16 2.450(5) ?
Nb1 C9 2.465(4) ?
Nb1 C13 2.477(4) ?
Nb2 C21 2.387(5) ?
Nb2 C20 2.395(4) ?
Nb2 C26 2.402(5) ?
Nb2 C22 2.405(4) ?
Nb2 C25 2.421(4) ?
Nb2 C27 2.422(5) ?
Nb2 C19 2.434(4) ?
Nb2 C24 2.436(4) ?
Nb2 C28 2.438(5) ?
Nb2 C23 2.462(4) ?
C2 H2A 0.9800 ?
C2 H2B 0.9800 ?
C2 H2C 0.9800 ?
C3 H3A 0.9800 ?
C3 H3B 0.9800 ?
C3 H3C 0.9800 ?
C4 H4A 0.9800 ?
C4 H4B 0.9800 ?
C4 H4C 0.9800 ?
C6 H6A 0.9800 ?
C6 H6B 0.9800 ?
C6 H6C 0.9800 ?
C7 H7A 0.9800 ?
C7 H7B 0.9800 ?
C7 H7C 0.9800 ?
C8 H8A 0.9800 ?
C8 H8B 0.9800 ?
C8 H8C 0.9800 ?
C9 C13 1.392(6) ?
C9 C10 1.421(6) ?
C9 H9 0.9500 ?
C10 C11 1.405(7) ?
C10 H10 0.9500 ?
C11 C12 1.400(7) ?
C11 H11 0.9500 ?
C12 C13 1.392(7) ?
C12 H12 0.9500 ?
C13 H13 0.9500 ?
C14 C18 1.406(7) ?
C14 C15 1.409(6) ?
C14 H14 0.9500 ?
C15 C16 1.411(7) ?
C15 H15 0.9500 ?
C16 C17 1.402(7) ?
C16 H16 0.9500 ?
C17 C18 1.417(7) ?
C17 H17 0.9500 ?
C18 H18 0.9500 ?
C19 C23 1.396(6) ?
C19 C20 1.405(6) ?
C19 H19 0.9500 ?
C20 C21 1.400(7) ?
C20 H20 0.9500 ?
C21 C22 1.414(6) ?
C21 H21 0.9500 ?
C22 C23 1.408(6) ?
C22 H22 0.9500 ?
C23 H23 0.9500 ?
C24 C25 1.392(6) ?
C24 C28 1.408(7) ?
C24 H24 0.9500 ?
C25 C26 1.409(7) ?
C25 H25 0.9500 ?
C26 C27 1.400(6) ?
C26 H26 0.9500 ?
C27 C28 1.390(7) ?
C27 H27 0.9500 ?
C28 H28 0.9500 ?
