#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007092.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_7007092
loop_
_publ_author_name
'Antiñolo, Antonio'
'García-Yuste, Santiago'
'Lopez-Solera, Maria Isabel'
'Otero, Antonio'
'Pérez-Flores, Juan C'
'Reguillo-Carmona, Rebeca'
'Villaseñor, Elena'
_publ_section_title
;
 Activation of a CNXylyl ancillary ligand in the reaction of
 electron-deficient alkynes with a phosphido niobocene complex.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1495
_journal_page_last               1496
_journal_paper_doi               10.1039/b517307h
_journal_year                    2006
_chemical_formula_sum            'C51.5 H59.5 N Nb O2 P Si2'
_chemical_formula_weight         904.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                93.144(3)
_cell_angle_beta                 102.049(3)
_cell_angle_gamma                108.324(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7939(5)
_cell_length_b                   12.2093(6)
_cell_length_c                   19.3334(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2345.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25036
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.72325
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Prismatic
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Orange
_exptl_crystal_F_000             951
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.653
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.653
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1732P)²+11.2598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                6608
_reflns_number_total             9067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517307h.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2345.39(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C51.50 H59.50 N Nb O2 P Si2'
_cod_database_code               7007092
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 0.61741(3) 0.78595(3) 0.629497(17) 0.01544(13) Uani 1 1 d . . .
Si1 Si 0.23340(11) 0.66390(10) 0.54555(6) 0.0190(3) Uani 1 1 d . . .
Si2 Si 0.71743(12) 0.83662(10) 0.44319(6) 0.0208(3) Uani 1 1 d . . .
P1 P 0.80263(10) 0.89060(9) 0.73713(5) 0.0170(2) Uani 1 1 d . . .
O1 O 0.4456(3) 0.6992(3) 0.85291(17) 0.0295(7) Uani 1 1 d . . .
O2 O 0.6334(3) 0.6676(3) 0.90683(16) 0.0306(7) Uani 1 1 d . . .
N1 N 0.4910(3) 0.5688(3) 0.70806(18) 0.0193(7) Uani 1 1 d . . .
C1 C 0.5640(4) 0.6775(4) 0.7196(2) 0.0194(8) Uani 1 1 d . . .
C2 C 0.7373(4) 0.8313(3) 0.8116(2) 0.0193(8) Uani 1 1 d . . .
H2 H 0.7790 0.8646 0.8585 0.023 Uiso 1 1 calc R . .
C3 C 0.6261(4) 0.7371(3) 0.7954(2) 0.0187(8) Uani 1 1 d . . .
C4 C 0.5559(5) 0.6981(4) 0.8536(2) 0.0241(9) Uani 1 1 d . . .
C5 C 0.5681(6) 0.6257(6) 0.9629(3) 0.0529(16) Uani 1 1 d . . .
H5A H 0.5352 0.6834 0.9807 0.079 Uiso 1 1 calc R . .
H5B H 0.6313 0.6110 1.0009 0.079 Uiso 1 1 calc R . .
H5C H 0.4943 0.5551 0.9444 0.079 Uiso 1 1 calc R . .
C6 C 0.1863(5) 0.6861(4) 0.4501(2) 0.0308(11) Uani 1 1 d . . .
H6A H 0.2563 0.6832 0.4273 0.046 Uiso 1 1 calc R . .
H6B H 0.1744 0.7606 0.4476 0.046 Uiso 1 1 calc R . .
H6C H 0.1039 0.6260 0.4264 0.046 Uiso 1 1 calc R . .
C7 C 0.2482(4) 0.5164(4) 0.5505(2) 0.0234(9) Uani 1 1 d . . .
H7A H 0.1607 0.4600 0.5457 0.035 Uiso 1 1 calc R . .
H7B H 0.3052 0.5154 0.5957 0.035 Uiso 1 1 calc R . .
H7C H 0.2863 0.4977 0.5127 0.035 Uiso 1 1 calc R . .
C8 C 0.1016(4) 0.6760(4) 0.5918(3) 0.0279(10) Uani 1 1 d . . .
H8A H 0.0945 0.7523 0.5902 0.042 Uiso 1 1 calc R . .
H8B H 0.1257 0.6632 0.6406 0.042 Uiso 1 1 calc R . .
H8C H 0.0167 0.6188 0.5684 0.042 Uiso 1 1 calc R . .
C9 C 0.7841(5) 0.9964(4) 0.4706(3) 0.0328(11) Uani 1 1 d . . .
H9A H 0.8657 1.0160 0.5071 0.049 Uiso 1 1 calc R . .
H9B H 0.7189 1.0204 0.4886 0.049 Uiso 1 1 calc R . .
H9C H 0.8021 1.0354 0.4301 0.049 Uiso 1 1 calc R . .
C10 C 0.5547(5) 0.7909(4) 0.3749(2) 0.0303(10) Uani 1 1 d . . .
H10A H 0.4894 0.8127 0.3940 0.045 Uiso 1 1 calc R . .
H10B H 0.5238 0.7081 0.3621 0.045 Uiso 1 1 calc R . .
H10C H 0.5673 0.8285 0.3333 0.045 Uiso 1 1 calc R . .
C11 C 0.8410(5) 0.7925(4) 0.4039(3) 0.0319(10) Uani 1 1 d . . .
H11A H 0.8576 0.8346 0.3644 0.048 Uiso 1 1 calc R . .
H11B H 0.8054 0.7105 0.3876 0.048 Uiso 1 1 calc R . .
H11C H 0.9236 0.8096 0.4395 0.048 Uiso 1 1 calc R . .
C12 C 0.3916(4) 0.7867(3) 0.5903(2) 0.0175(8) Uani 1 1 d . . .
C13 C 0.4304(4) 0.8278(4) 0.6643(2) 0.0197(8) Uani 1 1 d . . .
H13 H 0.3851 0.7915 0.7003 0.024 Uiso 1 1 calc R . .
C14 C 0.5408(4) 0.9324(4) 0.6773(2) 0.0215(9) Uani 1 1 d . . .
H14 H 0.5826 0.9813 0.7235 0.026 Uiso 1 1 calc R . .
C15 C 0.5749(4) 0.9598(3) 0.6114(2) 0.0189(8) Uani 1 1 d . . .
H15 H 0.6385 1.0325 0.6033 0.023 Uiso 1 1 calc R . .
C16 C 0.4814(4) 0.8695(3) 0.5579(2) 0.0194(8) Uani 1 1 d . . .
H16 H 0.4718 0.8701 0.5064 0.023 Uiso 1 1 calc R . .
C21 C 0.6961(4) 0.7557(3) 0.5217(2) 0.0178(8) Uani 1 1 d . . .
C22 C 0.5844(4) 0.6560(3) 0.5241(2) 0.0200(8) Uani 1 1 d . . .
H22 H 0.5008 0.6254 0.4868 0.024 Uiso 1 1 calc R . .
C23 C 0.6165(4) 0.6032(3) 0.5847(2) 0.0217(9) Uani 1 1 d . . .
H23 H 0.5624 0.5278 0.5952 0.026 Uiso 1 1 calc R . .
C24 C 0.7504(4) 0.6700(4) 0.6226(2) 0.0237(9) Uani 1 1 d . . .
H24 H 0.8047 0.6479 0.6631 0.028 Uiso 1 1 calc R . .
C25 C 0.7977(4) 0.7623(4) 0.5830(2) 0.0214(9) Uani 1 1 d . . .
H25 H 0.8894 0.8180 0.5942 0.026 Uiso 1 1 calc R . .
C31 C 0.9677(4) 0.8719(4) 0.7554(2) 0.0233(9) Uani 1 1 d . . .
C32 C 0.9869(6) 0.7791(6) 0.7881(3) 0.0509(16) Uani 1 1 d . . .
H32 H 0.9151 0.7258 0.8009 0.061 Uiso 1 1 calc R . .
C33 C 1.1122(7) 0.7636(8) 0.8024(3) 0.072(2) Uani 1 1 d . . .
H33 H 1.1234 0.6999 0.8238 0.087 Uiso 1 1 calc R . .
C34 C 1.2184(6) 0.8432(8) 0.7846(3) 0.065(2) Uani 1 1 d . . .
H34 H 1.3028 0.8351 0.7956 0.078 Uiso 1 1 calc R . .
C35 C 1.2007(5) 0.9337(7) 0.7510(4) 0.0587(19) Uani 1 1 d . . .
H35 H 1.2724 0.9857 0.7374 0.070 Uiso 1 1 calc R . .
C36 C 1.0759(5) 0.9495(5) 0.7367(3) 0.0366(12) Uani 1 1 d . . .
H36 H 1.0653 1.0127 0.7145 0.044 Uiso 1 1 calc R . .
C41 C 0.8522(4) 1.0487(3) 0.7630(2) 0.0198(8) Uani 1 1 d . . .
C42 C 0.8685(5) 1.0980(4) 0.8324(2) 0.0281(10) Uani 1 1 d . . .
H42 H 0.8534 1.0505 0.8679 0.034 Uiso 1 1 calc R . .
C43 C 0.9075(5) 1.2182(4) 0.8489(3) 0.0324(11) Uani 1 1 d . . .
H43 H 0.9171 1.2503 0.8953 0.039 Uiso 1 1 calc R . .
C44 C 0.9319(4) 1.2902(4) 0.7972(3) 0.0333(11) Uani 1 1 d . . .
H44 H 0.9568 1.3704 0.8083 0.040 Uiso 1 1 calc R . .
C45 C 0.9189(4) 1.2417(4) 0.7285(3) 0.0320(11) Uani 1 1 d . . .
H45 H 0.9381 1.2899 0.6938 0.038 Uiso 1 1 calc R . .
C46 C 0.8777(4) 1.1221(4) 0.7110(2) 0.0261(10) Uani 1 1 d . . .
H46 H 0.8669 1.0906 0.6643 0.031 Uiso 1 1 calc R . .
C51 C 0.4677(4) 0.4883(4) 0.7581(2) 0.0208(9) Uani 1 1 d . . .
C52 C 0.3395(4) 0.4465(4) 0.7721(2) 0.0252(9) Uani 1 1 d . . .
C53 C 0.3112(5) 0.3562(4) 0.8133(2) 0.0322(11) Uani 1 1 d . . .
H53 H 0.2267 0.3289 0.8230 0.039 Uiso 1 1 calc R . .
C54 C 0.4070(6) 0.3062(4) 0.8400(3) 0.0376(12) Uani 1 1 d . . .
H54 H 0.3872 0.2456 0.8674 0.045 Uiso 1 1 calc R . .
C55 C 0.5317(6) 0.3470(4) 0.8256(2) 0.0356(12) Uani 1 1 d . . .
H55 H 0.5956 0.3129 0.8434 0.043 Uiso 1 1 calc R . .
C56 C 0.5653(5) 0.4379(4) 0.7851(2) 0.0290(10) Uani 1 1 d . . .
C57 C 0.2334(4) 0.4986(4) 0.7416(2) 0.0265(10) Uani 1 1 d . . .
H57A H 0.1973 0.4696 0.6919 0.040 Uiso 1 1 calc R . .
H57B H 0.2728 0.5818 0.7472 0.040 Uiso 1 1 calc R . .
H57C H 0.1626 0.4774 0.7664 0.040 Uiso 1 1 calc R . .
C58 C 0.6996(5) 0.4768(4) 0.7676(3) 0.0348(11) Uani 1 1 d . . .
H58A H 0.7481 0.4259 0.7843 0.052 Uiso 1 1 calc R . .
H58B H 0.7492 0.5548 0.7903 0.052 Uiso 1 1 calc R . .
H58C H 0.6877 0.4747 0.7168 0.052 Uiso 1 1 calc R . .
C61 C -0.0013(6) 0.9059(5) 0.9814(3) 0.0459(14) Uani 1 1 d . . .
H61 H -0.0343 0.8252 0.9781 0.055 Uiso 1 1 calc R . .
C62 C 0.0989(11) 0.9523(14) 0.9553(6) 0.054(4) Uani 0.50 1 d P . .
H62 H 0.1303 0.9005 0.9331 0.064 Uiso 0.50 1 calc PR . .
C63 C 0.1705(7) 1.0735(7) 0.9552(4) 0.068(2) Uani 1 1 d . . .
H63 H 0.2450 1.1035 0.9363 0.081 Uiso 1 1 calc R . .
C64 C -0.0675(10) 0.9729(11) 1.0165(5) 0.041(3) Uani 0.50 1 d P . .
C65 C 0.1041(14) 1.1419(12) 0.9907(7) 0.065(4) Uani 0.50 1 d P . .
H65 H 0.1365 1.2225 0.9933 0.078 Uiso 0.50 1 calc PR . .
C71 C 0.8891(14) 1.4658(12) 1.0227(7) 0.138(5) Uani 1 1 d . . .
C72 C 0.8894(15) 1.5213(10) 0.9634(6) 0.124(6) Uani 1 1 d . . .
H72 H 0.8120 1.5329 0.9385 0.149 Uiso 1 1 calc R . .
C73 C 1.0057(16) 1.4446(13) 1.0563(9) 0.155(8) Uani 1 1 d . . .
H73 H 1.0036 1.4028 1.0951 0.186 Uiso 1 1 calc R . .
C74 C 0.788(2) 1.436(4) 1.0430(14) 0.20(2) Uani 0.50 1 d P . .
H74A H 0.7606 1.3537 1.0454 0.235 Uiso 0.50 1 calc PR . .
H74B H 0.7182 1.4534 1.0105 0.235 Uiso 0.50 1 calc PR . .
H74C H 0.8028 1.4767 1.0895 0.235 Uiso 0.50 1 calc PR . .
C81 C 0.5000 1.0000 0.0000 0.081(4) Uani 1 2 d S . .
C82 C 0.5284(10) 1.0664(11) 0.0484(6) 0.032(2) Uani 0.50 1 d P . .
H82 H 0.5822 1.1435 0.0509 0.039 Uiso 0.50 1 calc PR . .
C83 C 0.4733(13) 1.0200(11) 0.1045(7) 0.041(3) Uani 0.50 1 d P . .
H83 H 0.4922 1.0662 0.1477 0.050 Uiso 0.50 1 calc PR . .
C84 C 0.3925(13) 0.9073(11) 0.0951(8) 0.044(3) Uani 0.50 1 d P . .
H84 H 0.3555 0.8763 0.1320 0.053 Uiso 0.50 1 calc PR . .
C85 C 0.3651(12) 0.8389(10) 0.0315(7) 0.052(3) Uani 0.50 1 d P . .
H85 H 0.3088 0.7620 0.0255 0.063 Uiso 0.50 1 calc PR . .
C86 C 0.4186(13) 0.8815(12) -0.0229(7) 0.048(3) Uani 0.50 1 d P . .
H86 H 0.4046 0.8406 -0.0674 0.058 Uiso 0.50 1 calc PR . .
C87 C 0.5629(17) 1.050(2) -0.0744(9) 0.078(7) Uani 0.50 1 d P . .
H87A H 0.5856 0.9896 -0.0976 0.094 Uiso 0.50 1 calc PR . .
H87B H 0.6417 1.1175 -0.0586 0.094 Uiso 0.50 1 calc PR . .
H87C H 0.4956 1.0691 -0.1074 0.094 Uiso 0.50 1 calc PR . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C1 Nb1 C16 126.48(14) . . ?
C1 Nb1 C24 82.03(15) . . ?
C16 Nb1 C24 141.31(15) . . ?
C1 Nb1 C15 124.68(14) . . ?
C16 Nb1 C15 35.78(13) . . ?
C24 Nb1 C15 149.70(16) . . ?
C1 Nb1 C23 78.33(14) . . ?
C16 Nb1 C23 117.15(14) . . ?
C24 Nb1 C23 35.62(15) . . ?
C15 Nb1 C23 150.45(14) . . ?
C1 Nb1 C25 115.79(14) . . ?
C16 Nb1 C25 115.07(15) . . ?
C24 Nb1 C25 34.94(15) . . ?
C15 Nb1 C25 115.11(15) . . ?
C23 Nb1 C25 57.80(15) . . ?
C1 Nb1 C12 92.08(14) . . ?
C16 Nb1 C12 35.39(14) . . ?
C24 Nb1 C12 141.94(14) . . ?
C15 Nb1 C12 59.26(13) . . ?
C23 Nb1 C12 106.33(14) . . ?
C25 Nb1 C12 140.79(14) . . ?
C1 Nb1 C22 108.86(14) . . ?
C16 Nb1 C22 86.14(14) . . ?
C24 Nb1 C22 57.68(14) . . ?
C15 Nb1 C22 116.35(14) . . ?
C23 Nb1 C22 34.29(14) . . ?
C25 Nb1 C22 56.43(14) . . ?
C12 Nb1 C22 89.73(14) . . ?
C1 Nb1 C14 89.94(15) . . ?
C16 Nb1 C14 57.73(14) . . ?
C24 Nb1 C14 158.89(14) . . ?
C15 Nb1 C14 34.94(15) . . ?
C23 Nb1 C14 159.94(15) . . ?
C25 Nb1 C14 142.10(15) . . ?
C12 Nb1 C14 57.39(13) . . ?
C22 Nb1 C14 143.22(14) . . ?
C1 Nb1 C13 72.16(14) . . ?
C16 Nb1 C13 57.22(15) . . ?
C24 Nb1 C13 152.46(16) . . ?
C15 Nb1 C13 57.77(14) . . ?
C23 Nb1 C13 126.09(15) . . ?
C25 Nb1 C13 172.04(14) . . ?
C12 Nb1 C13 34.06(13) . . ?
C22 Nb1 C13 121.90(14) . . ?
C14 Nb1 C13 33.87(13) . . ?
C1 Nb1 C21 135.16(14) . . ?
C16 Nb1 C21 84.81(14) . . ?
C24 Nb1 C21 57.86(14) . . ?
C15 Nb1 C21 99.66(14) . . ?
C23 Nb1 C21 57.61(14) . . ?
C25 Nb1 C21 33.89(13) . . ?
C12 Nb1 C21 106.92(13) . . ?
C22 Nb1 C21 34.16(13) . . ?
C14 Nb1 C21 134.60(14) . . ?
C13 Nb1 C21 139.95(13) . . ?
C1 Nb1 P1 76.06(10) . . ?
C16 Nb1 P1 125.34(10) . . ?
C24 Nb1 P1 83.13(11) . . ?
C15 Nb1 P1 89.57(10) . . ?
C23 Nb1 P1 116.01(11) . . ?
C25 Nb1 P1 83.54(10) . . ?
C12 Nb1 P1 132.00(10) . . ?
C22 Nb1 P1 138.23(10) . . ?
C14 Nb1 P1 75.98(10) . . ?
C13 Nb1 P1 99.40(10) . . ?
C21 Nb1 P1 114.14(9) . . ?
C7 Si1 C6 109.5(2) . . ?
C7 Si1 C8 109.0(2) . . ?
C6 Si1 C8 110.0(2) . . ?
C7 Si1 C12 114.22(18) . . ?
C6 Si1 C12 107.81(19) . . ?
C8 Si1 C12 106.25(19) . . ?
C9 Si2 C10 112.0(2) . . ?
C9 Si2 C11 109.0(2) . . ?
C10 Si2 C11 108.0(2) . . ?
C9 Si2 C21 111.3(2) . . ?
C10 Si2 C21 109.6(2) . . ?
C11 Si2 C21 106.8(2) . . ?
C2 P1 C31 101.75(19) . . ?
C2 P1 C41 102.50(19) . . ?
C31 P1 C41 100.42(19) . . ?
C2 P1 Nb1 103.73(13) . . ?
C31 P1 Nb1 123.08(14) . . ?
C41 P1 Nb1 121.94(13) . . ?
C4 O2 C5 113.9(4) . . ?
C1 N1 C51 128.6(3) . . ?
N1 C1 C3 119.8(4) . . ?
N1 C1 Nb1 123.1(3) . . ?
C3 C1 Nb1 117.0(3) . . ?
C3 C2 P1 116.7(3) . . ?
C2 C3 C4 118.1(4) . . ?
C2 C3 C1 121.7(4) . . ?
C4 C3 C1 120.0(3) . . ?
O1 C4 O2 124.6(4) . . ?
O1 C4 C3 123.2(4) . . ?
O2 C4 C3 112.1(4) . . ?
C13 C12 C16 106.1(3) . . ?
C13 C12 Si1 124.5(3) . . ?
C16 C12 Si1 128.5(3) . . ?
C13 C12 Nb1 74.6(2) . . ?
C16 C12 Nb1 69.1(2) . . ?
Si1 C12 Nb1 129.74(19) . . ?
C14 C13 C12 109.2(4) . . ?
C14 C13 Nb1 71.8(2) . . ?
C12 C13 Nb1 71.3(2) . . ?
C13 C14 C15 108.9(4) . . ?
C13 C14 Nb1 74.4(2) . . ?
C15 C14 Nb1 69.8(2) . . ?
C14 C15 C16 106.1(3) . . ?
C14 C15 Nb1 75.2(2) . . ?
C16 C15 Nb1 71.2(2) . . ?
C15 C16 C12 109.7(4) . . ?
C15 C16 Nb1 73.0(2) . . ?
C12 C16 Nb1 75.6(2) . . ?
C25 C21 C22 105.7(4) . . ?
C25 C21 Si2 126.6(3) . . ?
C22 C21 Si2 126.1(3) . . ?
C25 C21 Nb1 70.5(2) . . ?
C22 C21 Nb1 70.8(2) . . ?
Si2 C21 Nb1 134.2(2) . . ?
C23 C22 C21 109.9(4) . . ?
C23 C22 Nb1 70.5(2) . . ?
C21 C22 Nb1 75.0(2) . . ?
C22 C23 C24 107.6(4) . . ?
C22 C23 Nb1 75.2(2) . . ?
C24 C23 Nb1 71.6(2) . . ?
C25 C24 C23 107.0(4) . . ?
C25 C24 Nb1 75.1(2) . . ?
C23 C24 Nb1 72.8(2) . . ?
C21 C25 C24 109.8(4) . . ?
C21 C25 Nb1 75.6(2) . . ?
C24 C25 Nb1 70.0(2) . . ?
C32 C31 C36 118.1(4) . . ?
C32 C31 P1 120.5(4) . . ?
C36 C31 P1 121.4(4) . . ?
C31 C32 C33 121.2(6) . . ?
C34 C33 C32 119.4(6) . . ?
C35 C34 C33 120.2(5) . . ?
C34 C35 C36 120.5(6) . . ?
C31 C36 C35 120.5(6) . . ?
C42 C41 C46 118.7(4) . . ?
C42 C41 P1 122.9(3) . . ?
C46 C41 P1 118.4(3) . . ?
C43 C42 C41 120.3(4) . . ?
C44 C43 C42 120.7(5) . . ?
C43 C44 C45 119.2(4) . . ?
C46 C45 C44 120.7(4) . . ?
C45 C46 C41 120.3(4) . . ?
C56 C51 C52 119.9(4) . . ?
C56 C51 N1 120.0(4) . . ?
C52 C51 N1 119.4(4) . . ?
C53 C52 C51 119.4(4) . . ?
C53 C52 C57 120.5(4) . . ?
C51 C52 C57 120.0(4) . . ?
C54 C53 C52 120.9(5) . . ?
C55 C54 C53 119.3(5) . . ?
C54 C55 C56 122.0(5) . . ?
C55 C56 C51 118.5(5) . . ?
C55 C56 C58 120.7(4) . . ?
C51 C56 C58 120.7(4) . . ?
C62 C61 C64 123.5(10) . . ?
C61 C62 C63 129.2(12) . . ?
C62 C63 C65 107.6(9) . . ?
C61 C65 C63 123.4(11) 2_577 . ?
C74 C71 C72 118.1(16) . . ?
C74 C71 C73 122.9(18) . . ?
C72 C71 C73 118.9(15) . . ?
C73 C72 C71 118.4(13) 2_787 . ?
C72 C73 C71 122.6(16) 2_787 . ?
C82 C81 C82 180.0(14) 2_675 . ?
C82 C81 C86 41.6(7) 2_675 . ?
C82 C81 C86 138.4(7) . . ?
C82 C81 C86 138.4(7) 2_675 2_675 ?
C82 C81 C86 41.6(7) . 2_675 ?
C86 C81 C86 180.000(2) . 2_675 ?
C82 C81 C87 63.7(10) 2_675 . ?
C82 C81 C87 116.3(10) . . ?
C86 C81 C87 105.2(10) . . ?
C86 C81 C87 74.8(10) 2_675 . ?
C82 C81 C87 116.3(10) 2_675 2_675 ?
C82 C81 C87 63.7(10) . 2_675 ?
C86 C81 C87 74.8(10) . 2_675 ?
C86 C81 C87 105.2(10) 2_675 2_675 ?
C87 C81 C87 180.000(3) . 2_675 ?
C81 C82 C83 112.5(11) . . ?
C84 C83 C82 119.5(14) . . ?
C83 C84 C85 120.3(15) . . ?
C86 C85 C84 121.1(12) . . ?
C85 C86 C81 108.1(9) . . ?
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 C1 2.305(4) . ?
Nb1 C16 2.315(4) . ?
Nb1 C24 2.328(4) . ?
Nb1 C15 2.338(4) . ?
Nb1 C23 2.345(4) . ?
Nb1 C25 2.394(4) . ?
Nb1 C12 2.400(4) . ?
Nb1 C22 2.405(4) . ?
Nb1 C14 2.409(4) . ?
Nb1 C13 2.442(4) . ?
Nb1 C21 2.460(4) . ?
Nb1 P1 2.5150(10) . ?
Si1 C7 1.863(4) . ?
Si1 C6 1.867(5) . ?
Si1 C8 1.870(5) . ?
Si1 C12 1.882(4) . ?
Si2 C9 1.857(5) . ?
Si2 C10 1.864(5) . ?
Si2 C11 1.864(5) . ?
Si2 C21 1.870(4) . ?
P1 C2 1.819(4) . ?
P1 C31 1.831(4) . ?
P1 C41 1.842(4) . ?
O1 C4 1.192(5) . ?
O2 C4 1.333(5) . ?
O2 C5 1.445(6) . ?
N1 C1 1.292(5) . ?
N1 C51 1.419(5) . ?
C1 C3 1.515(5) . ?
C2 C3 1.340(6) . ?
C3 C4 1.502(6) . ?
C12 C13 1.419(6) . ?
C12 C16 1.436(6) . ?
C13 C14 1.413(6) . ?
C14 C15 1.427(6) . ?
C15 C16 1.430(5) . ?
C21 C25 1.416(5) . ?
C21 C22 1.430(6) . ?
C22 C23 1.401(6) . ?
C23 C24 1.430(6) . ?
C24 C25 1.419(6) . ?
C31 C32 1.378(7) . ?
C31 C36 1.382(7) . ?
C32 C33 1.397(8) . ?
C33 C34 1.370(11) . ?
C34 C35 1.356(10) . ?
C35 C36 1.393(7) . ?
C41 C42 1.393(6) . ?
C41 C46 1.397(6) . ?
C42 C43 1.392(6) . ?
C43 C44 1.379(7) . ?
C44 C45 1.385(7) . ?
C45 C46 1.384(6) . ?
C51 C56 1.405(6) . ?
C51 C52 1.406(6) . ?
C52 C53 1.389(6) . ?
C52 C57 1.511(6) . ?
C53 C54 1.385(7) . ?
C54 C55 1.374(8) . ?
C55 C56 1.392(7) . ?
C56 C58 1.493(7) . ?
C61 C62 1.274(13) . ?
C61 C64 1.466(12) . ?
C62 C63 1.438(17) . ?
C63 C65 1.484(19) . ?
C65 C61 1.319(15) 2_577 ?
C71 C74 1.20(2) . ?
C71 C72 1.363(17) . ?
C71 C73 1.399(17) . ?
C72 C73 1.22(2) 2_787 ?
C73 C72 1.22(2) 2_787 ?
C81 C82 1.125(12) 2_675 ?
C81 C82 1.125(12) . ?
C81 C86 1.424(14) . ?
C81 C86 1.424(14) 2_675 ?
C81 C87 1.774(16) . ?
C81 C87 1.774(16) 2_675 ?
C82 C83 1.406(18) . ?
C83 C84 1.356(19) . ?
C84 C85 1.37(2) . ?
C85 C86 1.35(2) . ?
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
C1 Nb1 P1 C2 -15.41(17) . . . . ?
C16 Nb1 P1 C2 109.69(19) . . . . ?
C24 Nb1 P1 C2 -98.86(18) . . . . ?
C15 Nb1 P1 C2 110.62(17) . . . . ?
C23 Nb1 P1 C2 -84.74(18) . . . . ?
C25 Nb1 P1 C2 -134.05(17) . . . . ?
C12 Nb1 P1 C2 64.62(19) . . . . ?
C22 Nb1 P1 C2 -118.2(2) . . . . ?
C14 Nb1 P1 C2 78.08(17) . . . . ?
C13 Nb1 P1 C2 53.43(17) . . . . ?
C21 Nb1 P1 C2 -148.99(17) . . . . ?
C1 Nb1 P1 C31 98.8(2) . . . . ?
C16 Nb1 P1 C31 -136.1(2) . . . . ?
C24 Nb1 P1 C31 15.3(2) . . . . ?
C15 Nb1 P1 C31 -135.2(2) . . . . ?
C23 Nb1 P1 C31 29.4(2) . . . . ?
C25 Nb1 P1 C31 -19.9(2) . . . . ?
C12 Nb1 P1 C31 178.8(2) . . . . ?
C22 Nb1 P1 C31 -4.1(2) . . . . ?
C14 Nb1 P1 C31 -167.8(2) . . . . ?
C13 Nb1 P1 C31 167.6(2) . . . . ?
C21 Nb1 P1 C31 -34.8(2) . . . . ?
C1 Nb1 P1 C41 -129.91(19) . . . . ?
C16 Nb1 P1 C41 -4.8(2) . . . . ?
C24 Nb1 P1 C41 146.6(2) . . . . ?
C15 Nb1 P1 C41 -3.88(19) . . . . ?
C23 Nb1 P1 C41 160.8(2) . . . . ?
C25 Nb1 P1 C41 111.45(19) . . . . ?
C12 Nb1 P1 C41 -49.9(2) . . . . ?
C22 Nb1 P1 C41 127.3(2) . . . . ?
C14 Nb1 P1 C41 -36.42(19) . . . . ?
C13 Nb1 P1 C41 -61.08(19) . . . . ?
C21 Nb1 P1 C41 96.51(19) . . . . ?
C51 N1 C1 C3 -6.6(6) . . . . ?
C51 N1 C1 Nb1 169.4(3) . . . . ?
C16 Nb1 C1 N1 80.4(4) . . . . ?
C24 Nb1 C1 N1 -70.9(3) . . . . ?
C15 Nb1 C1 N1 124.7(3) . . . . ?
C23 Nb1 C1 N1 -34.9(3) . . . . ?
C25 Nb1 C1 N1 -80.1(4) . . . . ?
C12 Nb1 C1 N1 71.3(3) . . . . ?
C22 Nb1 C1 N1 -19.1(4) . . . . ?
C14 Nb1 C1 N1 128.7(3) . . . . ?
C13 Nb1 C1 N1 99.4(3) . . . . ?
C21 Nb1 C1 N1 -45.4(4) . . . . ?
P1 Nb1 C1 N1 -155.7(3) . . . . ?
C16 Nb1 C1 C3 -103.5(3) . . . . ?
C24 Nb1 C1 C3 105.2(3) . . . . ?
C15 Nb1 C1 C3 -59.2(3) . . . . ?
C23 Nb1 C1 C3 141.2(3) . . . . ?
C25 Nb1 C1 C3 96.0(3) . . . . ?
C12 Nb1 C1 C3 -112.6(3) . . . . ?
C22 Nb1 C1 C3 157.0(3) . . . . ?
C14 Nb1 C1 C3 -55.2(3) . . . . ?
C13 Nb1 C1 C3 -84.5(3) . . . . ?
C21 Nb1 C1 C3 130.7(3) . . . . ?
P1 Nb1 C1 C3 20.4(3) . . . . ?
C31 P1 C2 C3 -117.2(3) . . . . ?
C41 P1 C2 C3 139.2(3) . . . . ?
Nb1 P1 C2 C3 11.4(3) . . . . ?
P1 C2 C3 C4 -169.6(3) . . . . ?
P1 C2 C3 C1 4.6(5) . . . . ?
N1 C1 C3 C2 155.1(4) . . . . ?
Nb1 C1 C3 C2 -21.2(5) . . . . ?
N1 C1 C3 C4 -30.8(6) . . . . ?
Nb1 C1 C3 C4 152.9(3) . . . . ?
C5 O2 C4 O1 4.8(6) . . . . ?
C5 O2 C4 C3 -178.0(4) . . . . ?
C2 C3 C4 O1 115.0(5) . . . . ?
C1 C3 C4 O1 -59.3(6) . . . . ?
C2 C3 C4 O2 -62.2(5) . . . . ?
C1 C3 C4 O2 123.5(4) . . . . ?
C7 Si1 C12 C13 -84.0(4) . . . . ?
C6 Si1 C12 C13 154.1(3) . . . . ?
C8 Si1 C12 C13 36.2(4) . . . . ?
C7 Si1 C12 C16 108.6(4) . . . . ?
C6 Si1 C12 C16 -13.3(4) . . . . ?
C8 Si1 C12 C16 -131.2(4) . . . . ?
C7 Si1 C12 Nb1 14.8(3) . . . . ?
C6 Si1 C12 Nb1 -107.2(3) . . . . ?
C8 Si1 C12 Nb1 135.0(3) . . . . ?
C1 Nb1 C12 C13 53.0(3) . . . . ?
C16 Nb1 C12 C13 -114.4(3) . . . . ?
C24 Nb1 C12 C13 132.7(3) . . . . ?
C15 Nb1 C12 C13 -76.8(3) . . . . ?
C23 Nb1 C12 C13 131.5(2) . . . . ?
C25 Nb1 C12 C13 -169.8(2) . . . . ?
C22 Nb1 C12 C13 161.9(2) . . . . ?
C14 Nb1 C12 C13 -35.6(2) . . . . ?
C21 Nb1 C12 C13 -168.1(2) . . . . ?
P1 Nb1 C12 C13 -20.0(3) . . . . ?
C1 Nb1 C12 C16 167.4(2) . . . . ?
C24 Nb1 C12 C16 -112.9(3) . . . . ?
C15 Nb1 C12 C16 37.6(2) . . . . ?
C23 Nb1 C12 C16 -114.1(2) . . . . ?
C25 Nb1 C12 C16 -55.4(3) . . . . ?
C22 Nb1 C12 C16 -83.7(2) . . . . ?
C14 Nb1 C12 C16 78.8(3) . . . . ?
C13 Nb1 C12 C16 114.4(3) . . . . ?
C21 Nb1 C12 C16 -53.7(3) . . . . ?
P1 Nb1 C12 C16 94.4(2) . . . . ?
C1 Nb1 C12 Si1 -69.3(3) . . . . ?
C16 Nb1 C12 Si1 123.3(4) . . . . ?
C24 Nb1 C12 Si1 10.4(4) . . . . ?
C15 Nb1 C12 Si1 160.9(3) . . . . ?
C23 Nb1 C12 Si1 9.2(3) . . . . ?
C25 Nb1 C12 Si1 67.9(3) . . . . ?
C22 Nb1 C12 Si1 39.6(3) . . . . ?
C14 Nb1 C12 Si1 -157.9(3) . . . . ?
C13 Nb1 C12 Si1 -122.3(4) . . . . ?
C21 Nb1 C12 Si1 69.5(3) . . . . ?
P1 Nb1 C12 Si1 -142.33(19) . . . . ?
C16 C12 C13 C14 -0.1(4) . . . . ?
Si1 C12 C13 C14 -169.9(3) . . . . ?
Nb1 C12 C13 C14 62.1(3) . . . . ?
C16 C12 C13 Nb1 -62.3(3) . . . . ?
Si1 C12 C13 Nb1 128.0(3) . . . . ?
C1 Nb1 C13 C14 118.5(3) . . . . ?
C16 Nb1 C13 C14 -79.6(3) . . . . ?
C24 Nb1 C13 C14 139.7(3) . . . . ?
C15 Nb1 C13 C14 -36.9(2) . . . . ?
C23 Nb1 C13 C14 178.7(2) . . . . ?
C25 Nb1 C13 C14 -64.5(10) . . . . ?
C12 Nb1 C13 C14 -118.5(4) . . . . ?
C22 Nb1 C13 C14 -140.0(2) . . . . ?
C21 Nb1 C13 C14 -100.7(3) . . . . ?
P1 Nb1 C13 C14 46.6(2) . . . . ?
C1 Nb1 C13 C12 -123.0(3) . . . . ?
C16 Nb1 C13 C12 38.9(2) . . . . ?
C24 Nb1 C13 C12 -101.8(4) . . . . ?
C15 Nb1 C13 C12 81.6(3) . . . . ?
C23 Nb1 C13 C12 -62.8(3) . . . . ?
C25 Nb1 C13 C12 54.0(10) . . . . ?
C22 Nb1 C13 C12 -21.5(3) . . . . ?
C14 Nb1 C13 C12 118.5(4) . . . . ?
C21 Nb1 C13 C12 17.8(3) . . . . ?
P1 Nb1 C13 C12 165.1(2) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
Nb1 C13 C14 C15 61.7(3) . . . . ?
C12 C13 C14 Nb1 -61.9(3) . . . . ?
C1 Nb1 C14 C13 -56.8(3) . . . . ?
C16 Nb1 C14 C13 78.0(3) . . . . ?
C24 Nb1 C14 C13 -123.9(4) . . . . ?
C15 Nb1 C14 C13 117.5(3) . . . . ?
C23 Nb1 C14 C13 -3.1(5) . . . . ?
C25 Nb1 C14 C13 168.3(2) . . . . ?
C12 Nb1 C14 C13 35.8(2) . . . . ?
C22 Nb1 C14 C13 65.8(4) . . . . ?
C21 Nb1 C14 C13 117.4(3) . . . . ?
P1 Nb1 C14 C13 -132.4(2) . . . . ?
C1 Nb1 C14 C15 -174.2(2) . . . . ?
C16 Nb1 C14 C15 -39.5(2) . . . . ?
C24 Nb1 C14 C15 118.6(4) . . . . ?
C23 Nb1 C14 C15 -120.6(4) . . . . ?
C25 Nb1 C14 C15 50.8(3) . . . . ?
C12 Nb1 C14 C15 -81.7(2) . . . . ?
C22 Nb1 C14 C15 -51.7(3) . . . . ?
C13 Nb1 C14 C15 -117.5(3) . . . . ?
C21 Nb1 C14 C15 -0.1(3) . . . . ?
P1 Nb1 C14 C15 110.1(2) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
Nb1 C14 C15 C16 65.0(3) . . . . ?
C13 C14 C15 Nb1 -64.6(3) . . . . ?
C1 Nb1 C15 C14 7.0(3) . . . . ?
C16 Nb1 C15 C14 113.1(3) . . . . ?
C24 Nb1 C15 C14 -141.2(3) . . . . ?
C23 Nb1 C15 C14 143.2(3) . . . . ?
C25 Nb1 C15 C14 -148.3(2) . . . . ?
C12 Nb1 C15 C14 75.9(2) . . . . ?
C22 Nb1 C15 C14 148.4(2) . . . . ?
C13 Nb1 C15 C14 35.8(2) . . . . ?
C21 Nb1 C15 C14 179.9(2) . . . . ?
P1 Nb1 C15 C14 -65.7(2) . . . . ?
C1 Nb1 C15 C16 -106.1(3) . . . . ?
C24 Nb1 C15 C16 105.8(3) . . . . ?
C23 Nb1 C15 C16 30.2(4) . . . . ?
C25 Nb1 C15 C16 98.6(3) . . . . ?
C12 Nb1 C15 C16 -37.2(2) . . . . ?
C22 Nb1 C15 C16 35.3(3) . . . . ?
C14 Nb1 C15 C16 -113.1(3) . . . . ?
C13 Nb1 C15 C16 -77.3(3) . . . . ?
C21 Nb1 C15 C16 66.9(3) . . . . ?
P1 Nb1 C15 C16 -178.7(2) . . . . ?
C14 C15 C16 C12 -0.6(4) . . . . ?
Nb1 C15 C16 C12 67.2(3) . . . . ?
C14 C15 C16 Nb1 -67.8(3) . . . . ?
C13 C12 C16 C15 0.4(4) . . . . ?
Si1 C12 C16 C15 169.6(3) . . . . ?
Nb1 C12 C16 C15 -65.6(3) . . . . ?
C13 C12 C16 Nb1 66.0(3) . . . . ?
Si1 C12 C16 Nb1 -124.8(3) . . . . ?
C1 Nb1 C16 C15 100.6(3) . . . . ?
C24 Nb1 C16 C15 -129.0(3) . . . . ?
C23 Nb1 C16 C15 -163.8(2) . . . . ?
C25 Nb1 C16 C15 -98.7(3) . . . . ?
C12 Nb1 C16 C15 116.3(3) . . . . ?
C22 Nb1 C16 C15 -148.7(3) . . . . ?
C14 Nb1 C16 C15 38.6(2) . . . . ?
C13 Nb1 C16 C15 79.0(3) . . . . ?
C21 Nb1 C16 C15 -114.5(2) . . . . ?
P1 Nb1 C16 C15 1.6(3) . . . . ?
C1 Nb1 C16 C12 -15.7(3) . . . . ?
C24 Nb1 C16 C12 114.7(3) . . . . ?
C15 Nb1 C16 C12 -116.3(3) . . . . ?
C23 Nb1 C16 C12 79.8(3) . . . . ?
C25 Nb1 C16 C12 144.9(2) . . . . ?
C22 Nb1 C16 C12 95.0(2) . . . . ?
C14 Nb1 C16 C12 -77.8(3) . . . . ?
C13 Nb1 C16 C12 -37.3(2) . . . . ?
C21 Nb1 C16 C12 129.2(2) . . . . ?
P1 Nb1 C16 C12 -114.7(2) . . . . ?
C9 Si2 C21 C25 -58.6(4) . . . . ?
C10 Si2 C21 C25 177.0(4) . . . . ?
C11 Si2 C21 C25 60.2(4) . . . . ?
C9 Si2 C21 C22 137.7(4) . . . . ?
C10 Si2 C21 C22 13.3(4) . . . . ?
C11 Si2 C21 C22 -103.5(4) . . . . ?
C9 Si2 C21 Nb1 39.6(3) . . . . ?
C10 Si2 C21 Nb1 -84.8(3) . . . . ?
C11 Si2 C21 Nb1 158.4(3) . . . . ?
C1 Nb1 C21 C25 -67.0(3) . . . . ?
C16 Nb1 C21 C25 153.9(3) . . . . ?
C24 Nb1 C21 C25 -36.8(2) . . . . ?
C15 Nb1 C21 C25 121.2(2) . . . . ?
C23 Nb1 C21 C25 -79.2(3) . . . . ?
C12 Nb1 C21 C25 -178.1(2) . . . . ?
C22 Nb1 C21 C25 -115.3(3) . . . . ?
C14 Nb1 C21 C25 121.3(3) . . . . ?
C13 Nb1 C21 C25 171.6(2) . . . . ?
P1 Nb1 C21 C25 27.3(3) . . . . ?
C1 Nb1 C21 C22 48.3(3) . . . . ?
C16 Nb1 C21 C22 -90.8(2) . . . . ?
C24 Nb1 C21 C22 78.5(3) . . . . ?
C15 Nb1 C21 C22 -123.4(2) . . . . ?
C23 Nb1 C21 C22 36.1(2) . . . . ?
C25 Nb1 C21 C22 115.3(3) . . . . ?
C12 Nb1 C21 C22 -62.8(2) . . . . ?
C14 Nb1 C21 C22 -123.4(2) . . . . ?
C13 Nb1 C21 C22 -73.1(3) . . . . ?
P1 Nb1 C21 C22 142.7(2) . . . . ?
C1 Nb1 C21 Si2 170.4(2) . . . . ?
C16 Nb1 C21 Si2 31.3(3) . . . . ?
C24 Nb1 C21 Si2 -159.4(3) . . . . ?
C15 Nb1 C21 Si2 -1.3(3) . . . . ?
C23 Nb1 C21 Si2 158.2(3) . . . . ?
C25 Nb1 C21 Si2 -122.6(4) . . . . ?
C12 Nb1 C21 Si2 59.3(3) . . . . ?
C22 Nb1 C21 Si2 122.1(4) . . . . ?
C14 Nb1 C21 Si2 -1.3(4) . . . . ?
C13 Nb1 C21 Si2 49.0(4) . . . . ?
P1 Nb1 C21 Si2 -95.2(3) . . . . ?
C25 C21 C22 C23 -0.1(4) . . . . ?
Si2 C21 C22 C23 166.4(3) . . . . ?
Nb1 C21 C22 C23 -62.4(3) . . . . ?
C25 C21 C22 Nb1 62.3(3) . . . . ?
Si2 C21 C22 Nb1 -131.3(3) . . . . ?
C1 Nb1 C22 C23 -28.3(3) . . . . ?
C16 Nb1 C22 C23 -155.6(3) . . . . ?
C24 Nb1 C22 C23 38.8(3) . . . . ?
C15 Nb1 C22 C23 -175.5(2) . . . . ?
C25 Nb1 C22 C23 80.7(3) . . . . ?
C12 Nb1 C22 C23 -120.4(3) . . . . ?
C14 Nb1 C22 C23 -145.4(3) . . . . ?
C13 Nb1 C22 C23 -108.6(3) . . . . ?
C21 Nb1 C22 C23 117.9(4) . . . . ?
P1 Nb1 C22 C23 61.7(3) . . . . ?
C1 Nb1 C22 C21 -146.2(2) . . . . ?
C16 Nb1 C22 C21 86.5(2) . . . . ?
C24 Nb1 C22 C21 -79.1(3) . . . . ?
C15 Nb1 C22 C21 66.6(3) . . . . ?
C23 Nb1 C22 C21 -117.9(4) . . . . ?
C25 Nb1 C22 C21 -37.2(2) . . . . ?
C12 Nb1 C22 C21 121.7(2) . . . . ?
C14 Nb1 C22 C21 96.7(3) . . . . ?
C13 Nb1 C22 C21 133.5(2) . . . . ?
P1 Nb1 C22 C21 -56.2(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
Nb1 C22 C23 C24 -64.7(3) . . . . ?
C21 C22 C23 Nb1 65.2(3) . . . . ?
C1 Nb1 C23 C22 152.7(3) . . . . ?
C16 Nb1 C23 C22 27.5(3) . . . . ?
C24 Nb1 C23 C22 -114.7(4) . . . . ?
C15 Nb1 C23 C22 8.3(4) . . . . ?
C25 Nb1 C23 C22 -76.3(3) . . . . ?
C12 Nb1 C23 C22 64.0(3) . . . . ?
C14 Nb1 C23 C22 97.4(5) . . . . ?
C13 Nb1 C23 C22 95.3(3) . . . . ?
C21 Nb1 C23 C22 -36.0(2) . . . . ?
P1 Nb1 C23 C22 -139.2(2) . . . . ?
C1 Nb1 C23 C24 -92.6(3) . . . . ?
C16 Nb1 C23 C24 142.2(2) . . . . ?
C15 Nb1 C23 C24 122.9(3) . . . . ?
C25 Nb1 C23 C24 38.3(2) . . . . ?
C12 Nb1 C23 C24 178.7(2) . . . . ?
C22 Nb1 C23 C24 114.7(4) . . . . ?
C14 Nb1 C23 C24 -147.9(4) . . . . ?
C13 Nb1 C23 C24 -150.1(2) . . . . ?
C21 Nb1 C23 C24 78.7(3) . . . . ?
P1 Nb1 C23 C24 -24.6(3) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
Nb1 C23 C24 C25 -67.8(3) . . . . ?
C22 C23 C24 Nb1 67.2(3) . . . . ?
C1 Nb1 C24 C25 -165.3(3) . . . . ?
C16 Nb1 C24 C25 52.9(4) . . . . ?
C15 Nb1 C24 C25 -11.3(4) . . . . ?
C23 Nb1 C24 C25 113.6(3) . . . . ?
C12 Nb1 C24 C25 111.5(3) . . . . ?
C22 Nb1 C24 C25 76.3(3) . . . . ?
C14 Nb1 C24 C25 -96.8(5) . . . . ?
C13 Nb1 C24 C25 174.3(3) . . . . ?
C21 Nb1 C24 C25 35.7(2) . . . . ?
P1 Nb1 C24 C25 -88.5(2) . . . . ?
C1 Nb1 C24 C23 81.1(3) . . . . ?
C16 Nb1 C24 C23 -60.7(4) . . . . ?
C15 Nb1 C24 C23 -124.9(3) . . . . ?
C25 Nb1 C24 C23 -113.6(3) . . . . ?
C12 Nb1 C24 C23 -2.1(4) . . . . ?
C22 Nb1 C24 C23 -37.3(2) . . . . ?
C14 Nb1 C24 C23 149.6(4) . . . . ?
C13 Nb1 C24 C23 60.7(4) . . . . ?
C21 Nb1 C24 C23 -77.9(2) . . . . ?
P1 Nb1 C24 C23 157.9(2) . . . . ?
C22 C21 C25 C24 -0.3(4) . . . . ?
Si2 C21 C25 C24 -166.7(3) . . . . ?
Nb1 C21 C25 C24 62.1(3) . . . . ?
C22 C21 C25 Nb1 -62.5(3) . . . . ?
Si2 C21 C25 Nb1 131.2(3) . . . . ?
C23 C24 C25 C21 0.6(5) . . . . ?
Nb1 C24 C25 C21 -65.7(3) . . . . ?
C23 C24 C25 Nb1 66.3(3) . . . . ?
C1 Nb1 C25 C21 133.9(2) . . . . ?
C16 Nb1 C25 C21 -28.9(3) . . . . ?
C24 Nb1 C25 C21 117.7(4) . . . . ?
C15 Nb1 C25 C21 -68.6(3) . . . . ?
C23 Nb1 C25 C21 78.6(3) . . . . ?
C12 Nb1 C25 C21 2.8(4) . . . . ?
C22 Nb1 C25 C21 37.5(2) . . . . ?
C14 Nb1 C25 C21 -97.9(3) . . . . ?
C13 Nb1 C25 C21 -42.9(11) . . . . ?
P1 Nb1 C25 C21 -155.0(2) . . . . ?
C1 Nb1 C25 C24 16.2(3) . . . . ?
C16 Nb1 C25 C24 -146.6(2) . . . . ?
C15 Nb1 C25 C24 173.7(2) . . . . ?
C23 Nb1 C25 C24 -39.1(2) . . . . ?
C12 Nb1 C25 C24 -114.9(3) . . . . ?
C22 Nb1 C25 C24 -80.2(3) . . . . ?
C14 Nb1 C25 C24 144.4(3) . . . . ?
C13 Nb1 C25 C24 -160.6(9) . . . . ?
C21 Nb1 C25 C24 -117.7(4) . . . . ?
P1 Nb1 C25 C24 87.2(2) . . . . ?
C2 P1 C31 C32 32.4(5) . . . . ?
C41 P1 C31 C32 137.7(4) . . . . ?
Nb1 P1 C31 C32 -82.7(4) . . . . ?
C2 P1 C31 C36 -147.9(4) . . . . ?
C41 P1 C31 C36 -42.6(4) . . . . ?
Nb1 P1 C31 C36 97.0(4) . . . . ?
C36 C31 C32 C33 0.3(9) . . . . ?
P1 C31 C32 C33 180.0(5) . . . . ?
C31 C32 C33 C34 1.0(10) . . . . ?
C32 C33 C34 C35 -2.4(10) . . . . ?
C33 C34 C35 C36 2.5(10) . . . . ?
C32 C31 C36 C35 -0.2(7) . . . . ?
P1 C31 C36 C35 -179.9(4) . . . . ?
C34 C35 C36 C31 -1.2(9) . . . . ?
C2 P1 C41 C42 16.6(4) . . . . ?
C31 P1 C41 C42 -88.1(4) . . . . ?
Nb1 P1 C41 C42 131.7(3) . . . . ?
C2 P1 C41 C46 -165.1(3) . . . . ?
C31 P1 C41 C46 90.2(3) . . . . ?
Nb1 P1 C41 C46 -50.0(4) . . . . ?
C46 C41 C42 C43 1.0(7) . . . . ?
P1 C41 C42 C43 179.3(4) . . . . ?
C41 C42 C43 C44 -0.7(7) . . . . ?
C42 C43 C44 C45 -0.8(7) . . . . ?
C43 C44 C45 C46 2.1(7) . . . . ?
C44 C45 C46 C41 -1.8(7) . . . . ?
C42 C41 C46 C45 0.3(6) . . . . ?
P1 C41 C46 C45 -178.1(4) . . . . ?
C1 N1 C51 C56 -78.6(6) . . . . ?
C1 N1 C51 C52 110.8(5) . . . . ?
C56 C51 C52 C53 0.5(6) . . . . ?
N1 C51 C52 C53 171.2(4) . . . . ?
C56 C51 C52 C57 -178.5(4) . . . . ?
N1 C51 C52 C57 -7.9(6) . . . . ?
C51 C52 C53 C54 -0.6(7) . . . . ?
C57 C52 C53 C54 178.5(4) . . . . ?
C52 C53 C54 C55 0.1(7) . . . . ?
C53 C54 C55 C56 0.3(8) . . . . ?
C54 C55 C56 C51 -0.3(7) . . . . ?
C54 C55 C56 C58 -177.2(5) . . . . ?
C52 C51 C56 C55 -0.1(6) . . . . ?
N1 C51 C56 C55 -170.7(4) . . . . ?
C52 C51 C56 C58 176.8(4) . . . . ?
N1 C51 C56 C58 6.2(6) . . . . ?
C64 C61 C62 C63 1.9(14) . . . . ?
C61 C62 C63 C65 -1.6(13) . . . . ?
C62 C63 C65 C61 2.4(13) . . . 2_577 ?
C74 C71 C72 C73 178(3) . . . 2_787 ?
C73 C71 C72 C73 -3(3) . . . 2_787 ?
C74 C71 C73 C72 -178(3) . . . 2_787 ?
C72 C71 C73 C72 4(3) . . . 2_787 ?
C82 C81 C82 C83 0(100) 2_675 . . . ?
C86 C81 C82 C83 3.5(16) . . . . ?
C86 C81 C82 C83 -176.5(16) 2_675 . . . ?
C87 C81 C82 C83 179.4(11) . . . . ?
C87 C81 C82 C83 -0.6(11) 2_675 . . . ?
C81 C82 C83 C84 -2.0(16) . . . . ?
C82 C83 C84 C85 0.3(18) . . . . ?
C83 C84 C85 C86 0.6(19) . . . . ?
C84 C85 C86 C81 0.1(15) . . . . ?
C82 C81 C86 C85 177.4(16) 2_675 . . . ?
C82 C81 C86 C85 -2.6(16) . . . . ?
C86 C81 C86 C85 90(100) 2_675 . . . ?
C87 C81 C86 C85 -178.8(10) . . . . ?
C87 C81 C86 C85 1.2(10) 2_675 . . . ?
