#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:08:57 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347165.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_4347165
loop_
_publ_author_name
'Gómez, Manuel'
'Hernández-Prieto, Cristina'
'Martín, Avelino'
'Mena, Miguel'
'Santamaría, Cristina'
_publ_section_title
;
 Systematic Approach for the Construction of Niobium and Tantalum Sulfide
 Clusters.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3815
_journal_page_last               3821
_journal_paper_doi               10.1021/acs.inorgchem.5b02816
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C36 H56 N4 Nb4 S4'
_chemical_formula_sum            'C36 H56 N4 Nb4 S4'
_chemical_formula_weight         1044.72
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_cell_angle_alpha                90
_cell_angle_beta                 134.049(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.703(3)
_cell_length_b                   20.950(4)
_cell_length_c                   16.548(3)
_cell_measurement_reflns_used    178
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     5906.2(19)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56913
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         3.082
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.46
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     193
_refine_ls_number_reflns         6783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0364P)²+204.3436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2448
_reflns_Friedel_coverage         0
_reflns_number_gt                4765
_reflns_number_total             6783
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02816_si_001.cif
_cod_data_source_block           9
_cod_original_cell_volume        5905.9(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347165
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_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
C11 C 0.1542(8) 0.5006(6) 1.1008(11) 0.068(3) Uani 1 1 d . .
H11 H 0.1632 0.5002 1.1665 0.082 Uiso 1 1 calc R U
C12 C 0.2042(8) 0.4725(6) 1.0911(14) 0.090(5) Uani 1 1 d . .
H12 H 0.2514 0.4492 1.1465 0.108 Uiso 1 1 calc R U
C13 C 0.1655(9) 0.4877(7) 0.9747(14) 0.080(4) Uani 1 1 d . .
H13 H 0.1827 0.476 0.9394 0.096 Uiso 1 1 calc R U
C14 C 0.1003(9) 0.5219(6) 0.9289(12) 0.069(3) Uani 1 1 d . .
H14 H 0.0641 0.5397 0.8554 0.082 Uiso 1 1 calc R U
C15 C 0.0957(9) 0.5264(6) 1.0076(12) 0.076(4) Uani 1 1 d . .
H15 H 0.0536 0.5465 0.9937 0.091 Uiso 1 1 calc R U
C16 C 0.1171(9) 0.3434(6) 1.1754(10) 0.067(3) Uani 1 1 d . .
C17 C 0.0761(14) 0.3695(8) 1.2015(17) 0.127(5) Uani 1 1 d . .
H17A H 0.0949 0.3497 1.2703 0.191 Uiso 1 1 calc R U
H17B H 0.0852 0.4157 1.213 0.191 Uiso 1 1 calc R U
H17C H 0.0198 0.3613 1.1393 0.191 Uiso 1 1 calc R U
C18 C 0.2064(14) 0.3619(8) 1.2724(16) 0.127(5) Uani 1 1 d . .
H18A H 0.2357 0.3443 1.2558 0.191 Uiso 1 1 calc R U
H18B H 0.2117 0.4085 1.2779 0.191 Uiso 1 1 calc R U
H18C H 0.2274 0.3445 1.3439 0.191 Uiso 1 1 calc R U
C19 C 0.1150(14) 0.2737(8) 1.1691(16) 0.127(5) Uani 1 1 d . .
H19A H 0.1444 0.2593 1.1508 0.191 Uiso 1 1 calc R U
H19B H 0.1388 0.2557 1.2417 0.191 Uiso 1 1 calc R U
H19C H 0.0604 0.2593 1.1105 0.191 Uiso 1 1 calc R U
C21 C -0.0978(15) 0.2902(9) 0.8633(18) 0.112(7) Uani 1 1 d . .
H21 H -0.0798 0.3142 0.9263 0.135 Uiso 1 1 calc R U
C22 C -0.0521(8) 0.2657(6) 0.8530(11) 0.068(3) Uani 1 1 d . .
H22 H 0.0035 0.2689 0.907 0.082 Uiso 1 1 calc R U
C23 C -0.0967(12) 0.2355(6) 0.7540(14) 0.086(5) Uani 1 1 d . .
H23 H -0.0789 0.2131 0.7253 0.104 Uiso 1 1 calc R U
C24 C -0.1771(12) 0.2435(8) 0.6996(13) 0.134(10) Uani 1 1 d . .
H24 H -0.2242 0.229 0.6279 0.161 Uiso 1 1 calc R U
C25 C -0.1672(12) 0.2779(12) 0.780(2) 0.131(10) Uani 1 1 d . .
H25 H -0.2092 0.2906 0.7725 0.157 Uiso 1 1 calc R U
C26 C -0.3079(7) 0.4088(6) 0.5566(12) 0.068(3) Uani 1 1 d . .
C27 C -0.3645(14) 0.3790(15) 0.460(3) 0.254(14) Uani 1 1 d . .
H27A H -0.3552 0.3329 0.4708 0.381 Uiso 1 1 calc R U
H27B H -0.4153 0.3885 0.4349 0.381 Uiso 1 1 calc R U
H27C H -0.3651 0.3937 0.4034 0.381 Uiso 1 1 calc R U
C28 C -0.3099(14) 0.4795(15) 0.561(3) 0.254(14) Uani 1 1 d . .
H28A H -0.2645 0.4944 0.6371 0.381 Uiso 1 1 calc R U
H28B H -0.3081 0.4981 0.5081 0.381 Uiso 1 1 calc R U
H28C H -0.3583 0.4928 0.5396 0.381 Uiso 1 1 calc R U
C29 C -0.3215(14) 0.3948(16) 0.640(3) 0.254(14) Uani 1 1 d . .
H29A H -0.2804 0.4162 0.7124 0.381 Uiso 1 1 calc R U
H29B H -0.373 0.4111 0.6052 0.381 Uiso 1 1 calc R U
H29C H -0.3191 0.3487 0.6524 0.381 Uiso 1 1 calc R U
Nb1 Nb 0.08522(5) 0.41121(5) 0.97421(7) 0.0463(3) Uani 1 1 d . .
Nb2 Nb -0.13801(5) 0.34789(5) 0.70068(8) 0.0476(3) Uani 1 1 d . .
S1 S -0.05403(16) 0.43383(13) 0.8185(2) 0.0511(6) Uani 1 1 d . .
S2 S 0.12496(17) 0.32469(14) 0.9294(2) 0.0543(7) Uani 1 1 d . .
N1 N 0.0930(5) 0.3701(4) 1.0743(7) 0.052(2) Uani 1 1 d . .
N2 N -0.2295(5) 0.3862(5) 0.6163(8) 0.056(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 0 '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'
S S 0.1246 0.1234 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 1 3 0.279
1 7 -4 0.334
6 -1 -3 0.319
-1 -5 3 0.282
5 13 6 0.209
-1 -8 -5 0.28
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
C15 C11 C12 109.2(14) . .
C15 C11 Nb1 76.6(8) . .
C12 C11 Nb1 72.3(7) . .
C15 C11 H11 125.4 . .
C12 C11 H11 125.4 . .
Nb1 C11 H11 117.6 . .
C11 C12 C13 104.1(11) . .
C11 C12 Nb1 73.1(7) . .
C13 C12 Nb1 75.5(7) . .
C11 C12 H12 127.9 . .
C13 C12 H12 127.9 . .
Nb1 C12 H12 116.1 . .
C14 C13 C12 106.0(12) . .
C14 C13 Nb1 76.6(8) . .
C12 C13 Nb1 69.2(7) . .
C14 C13 H13 127 . .
C12 C13 H13 127 . .
Nb1 C13 H13 119.2 . .
C13 C14 C15 108.3(13) . .
C13 C14 Nb1 72.1(8) . .
C15 C14 Nb1 70.4(7) . .
C13 C14 H14 125.9 . .
C15 C14 H14 125.9 . .
Nb1 C14 H14 123.3 . .
C11 C15 C14 112.2(15) . .
C11 C15 Nb1 73.1(8) . .
C14 C15 Nb1 77.4(8) . .
C11 C15 H15 123.9 . .
C14 C15 H15 123.9 . .
Nb1 C15 H15 117.1 . .
C17 C16 N1 113.5(11) . .
C17 C16 C19 114.3(15) . .
N1 C16 C19 109.5(10) . .
C17 C16 C18 108.4(14) . .
N1 C16 C18 104.6(12) . .
C19 C16 C18 105.8(14) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C25 C21 C22 111(2) . .
C25 C21 Nb2 71.4(11) . .
C22 C21 Nb2 77.1(9) . .
C25 C21 H21 124.6 . .
C22 C21 H21 124.6 . .
Nb2 C21 H21 118.5 . .
C21 C22 C23 108.8(17) . .
C21 C22 Nb2 72.3(9) . .
C23 C22 Nb2 72.4(8) . .
C21 C22 H22 125.6 . .
C23 C22 H22 125.6 . .
Nb2 C22 H22 121.4 . .
C22 C23 C24 106.5(15) . .
C22 C23 Nb2 76.4(8) . .
C24 C23 Nb2 69.0(8) . .
C22 C23 H23 126.7 . .
C24 C23 H23 126.7 . .
Nb2 C23 H23 119.7 . .
C25 C24 C23 101.1(13) . .
C25 C24 Nb2 73.1(9) . .
C23 C24 Nb2 76.3(8) . .
C25 C24 H24 129.4 . .
C23 C24 H24 129.4 . .
Nb2 C24 H24 114.6 . .
C21 C25 C24 113(2) . .
C21 C25 Nb2 79.1(11) . .
C24 C25 Nb2 72.9(9) . .
C21 C25 H25 123.7 . .
C24 C25 H25 123.7 . .
Nb2 C25 H25 115.8 . .
C27 C26 C28 119(2) . .
C27 C26 N2 114.3(13) . .
C28 C26 N2 111.1(13) . .
C27 C26 C29 108(2) . .
C28 C26 C29 96.2(18) . .
N2 C26 C29 106.0(13) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N1 Nb1 S2 96.6(3) . .
N1 Nb1 C12 102.0(5) . .
S2 Nb1 C12 99.2(4) . .
N1 Nb1 C11 89.9(4) . .
S2 Nb1 C11 133.2(4) . .
C12 Nb1 C11 34.6(5) . .
N1 Nb1 S1 105.6(3) . .
S2 Nb1 S1 110.88(10) . .
C12 Nb1 S1 135.8(3) . .
C11 Nb1 S1 111.7(3) . .
N1 Nb1 C15 110.0(4) . .
S2 Nb1 C15 145.0(4) . .
C12 Nb1 C15 54.1(5) . .
C11 Nb1 C15 30.3(4) . .
S1 Nb1 C15 84.1(4) . .
N1 Nb1 C13 137.2(5) . .
S2 Nb1 C13 91.4(3) . .
C12 Nb1 C13 35.3(5) . .
C11 Nb1 C13 56.0(5) . .
S1 Nb1 C13 110.4(4) . .
C15 Nb1 C13 53.6(5) . .
N1 Nb1 C14 141.4(4) . .
S2 Nb1 C14 115.8(3) . .
C12 Nb1 C14 54.6(5) . .
C11 Nb1 C14 52.9(4) . .
S1 Nb1 C14 82.8(3) . .
C15 Nb1 C14 32.2(4) . .
C13 Nb1 C14 31.4(4) . .
N2 Nb2 S1 100.0(3) . .
N2 Nb2 C24 99.0(7) . .
S1 Nb2 C24 143.9(4) . .
N2 Nb2 C25 92.8(6) . .
S1 Nb2 C25 114.6(7) . .
C24 Nb2 C25 34.0(8) . .
N2 Nb2 S2 103.6(3) . 2_556
S1 Nb2 S2 109.25(10) . 2_556
C24 Nb2 S2 95.7(7) . 2_556
C25 Nb2 S2 129.4(7) . 2_556
N2 Nb2 C21 114.8(6) . .
S1 Nb2 C21 90.5(6) . .
C24 Nb2 C21 53.6(6) . .
C25 Nb2 C21 29.4(6) . .
S2 Nb2 C21 132.9(4) 2_556 .
N2 Nb2 C23 133.2(5) . .
S1 Nb2 C23 122.3(4) . .
C24 Nb2 C23 34.7(7) . .
C25 Nb2 C23 53.7(7) . .
S2 Nb2 C23 82.1(4) 2_556 .
C21 Nb2 C23 51.9(5) . .
N2 Nb2 C22 143.3(4) . .
S1 Nb2 C22 93.7(3) . .
C24 Nb2 C22 54.3(5) . .
C25 Nb2 C22 50.7(6) . .
S2 Nb2 C22 103.8(3) 2_556 .
C21 Nb2 C22 30.6(5) . .
C23 Nb2 C22 31.2(5) . .
Nb2 S1 Nb1 117.91(12) . .
Nb1 S2 Nb2 116.40(12) . 2_556
C16 N1 Nb1 166.7(9) . .
C26 N2 Nb2 168.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C15 1.273(18) .
C11 C12 1.43(2) .
C11 Nb1 2.410(12) .
C11 H11 0.95 .
C12 C13 1.48(2) .
C12 Nb1 2.399(13) .
C12 H12 0.95 .
C13 C14 1.358(19) .
C13 Nb1 2.483(13) .
C13 H13 0.95 .
C14 C15 1.385(17) .
C14 Nb1 2.539(12) .
C14 H14 0.95 .
C15 Nb1 2.450(13) .
C15 H15 0.95 .
C16 C17 1.42(2) .
C16 N1 1.453(13) .
C16 C19 1.46(2) .
C16 C18 1.58(3) .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C21 C25 1.23(3) .
C21 C22 1.31(2) .
C21 Nb2 2.459(15) .
C21 H21 0.95 .
C22 C23 1.340(19) .
C22 Nb2 2.516(12) .
C22 H22 0.95 .
C23 C24 1.45(3) .
C23 Nb2 2.467(14) .
C23 H23 0.95 .
C24 C25 1.39(3) .
C24 Nb2 2.371(12) .
C24 H24 0.95 .
C25 Nb2 2.374(16) .
C25 H25 0.95 .
C26 C27 1.33(3) .
C26 C28 1.49(3) .
C26 N2 1.449(14) .
C26 C29 1.65(4) .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
Nb1 N1 1.759(8) .
Nb1 S2 2.386(3) .
Nb1 S1 2.435(3) .
Nb2 N2 1.757(9) .
Nb2 S1 2.368(3) .
Nb2 S2 2.427(3) 2_556
S2 Nb2 2.428(3) 2_556
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
C15 C11 C12 C13 1.4(15) .
Nb1 C11 C12 C13 69.7(8) .
C15 C11 C12 Nb1 -68.3(10) .
C11 C12 C13 C14 0.4(14) .
Nb1 C12 C13 C14 68.5(9) .
C11 C12 C13 Nb1 -68.0(8) .
C12 C13 C14 C15 -2.0(15) .
Nb1 C13 C14 C15 61.4(9) .
C12 C13 C14 Nb1 -63.4(9) .
C12 C11 C15 C14 -2.8(16) .
Nb1 C11 C15 C14 -68.3(10) .
C12 C11 C15 Nb1 65.5(9) .
C13 C14 C15 C11 3.1(16) .
Nb1 C14 C15 C11 65.6(10) .
C13 C14 C15 Nb1 -62.5(10) .
C25 C21 C22 C23 0(2) .
Nb2 C21 C22 C23 -63.6(10) .
C25 C21 C22 Nb2 64.1(15) .
C21 C22 C23 C24 0.7(16) .
Nb2 C22 C23 C24 -62.9(9) .
C21 C22 C23 Nb2 63.6(11) .
C22 C23 C24 C25 -1.4(16) .
Nb2 C23 C24 C25 -69.3(11) .
C22 C23 C24 Nb2 67.9(10) .
C22 C21 C25 C24 -1(2) .
Nb2 C21 C25 C24 66.2(13) .
C22 C21 C25 Nb2 -67.7(14) .
C23 C24 C25 C21 2(2) .
Nb2 C24 C25 C21 -70.0(16) .
C23 C24 C25 Nb2 71.8(9) .
C17 C16 N1 Nb1 108(4) .
C19 C16 N1 Nb1 -123(3) .
C18 C16 N1 Nb1 -10(4) .
S2 Nb1 N1 C16 98(3) .
C12 Nb1 N1 C16 -3(3) .
C11 Nb1 N1 C16 -36(3) .
S1 Nb1 N1 C16 -149(3) .
C15 Nb1 N1 C16 -59(3) .
C13 Nb1 N1 C16 -2(4) .
C14 Nb1 N1 C16 -50(4) .
C27 C26 N2 Nb2 -88(5) .
C28 C26 N2 Nb2 133(4) .
C29 C26 N2 Nb2 30(5) .
S1 Nb2 N2 C26 -117(4) .
C24 Nb2 N2 C26 32(4) .
C25 Nb2 N2 C26 -1(4) .
S2 Nb2 N2 C26 130(4) 2_556
C21 Nb2 N2 C26 -22(5) .
C23 Nb2 N2 C26 38(5) .
C22 Nb2 N2 C26 -7(5) .
