#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515563.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_1515563
loop_
_publ_author_name
'Creutz, Sidney E.'
'Krummenacher, Ivo'
'Clough, Christopher R.'
'Cummins, Christopher C.'
_publ_section_title
;
 A trigonal and hindered tertiary phosphine ligand rendered anionic by a
 niobate anchor: Formation of zwitterionic M(i) (M = Cu, Ag, Au, Rh)
 complexes
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              2166
_journal_paper_doi               10.1039/c1sc00375e
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C105 H138 N3 Na Nb O9 P'
_chemical_formula_weight         1733.05
_chemical_name_common            '[Na(thf)6][(Ar[Np]N)3Nb(OC[CPh2])3P]'
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.736(2)
_cell_length_b                   17.736(2)
_cell_length_c                   51.913(7)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.30
_cell_volume                     14142(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.1119
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            94854
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.9518
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7872
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²+43.9684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                5983
_reflns_number_total             7872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00375e.txt
_cod_data_source_block           r3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        14143(3)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1515563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.6667 0.3333 0.069293(6) 0.01726(9) Uani 1 3 d S . .
P1 P 0.6667 0.3333 0.138867(19) 0.0232(2) Uani 1 3 d S . .
O1 O 0.58627(10) 0.23975(10) 0.09503(3) 0.0220(3) Uani 1 1 d . . .
N1 N 0.55587(11) 0.30888(11) 0.04961(3) 0.0185(4) Uani 1 1 d . . .
C1 C 0.58200(15) 0.23790(15) 0.12063(4) 0.0227(4) Uani 1 1 d D A .
C2 C 0.51923(16) 0.16820(15) 0.13398(4) 0.0245(5) Uani 1 1 d DU . .
C31 C 0.5155(4) 0.1732(4) 0.16260(12) 0.0265(14) Uani 0.617(14) 1 d PDU A 1
C32 C 0.4637(5) 0.2025(5) 0.17374(13) 0.0327(13) Uani 0.617(14) 1 d PDU A 1
H32 H 0.4318 0.2202 0.1631 0.039 Uiso 0.617(14) 1 calc PR A 1
C33 C 0.4582(5) 0.2062(6) 0.20033(13) 0.0416(15) Uani 0.617(14) 1 d PDU A 1
H33 H 0.4194 0.2220 0.2080 0.050 Uiso 0.617(14) 1 calc PR A 1
C34 C 0.5109(9) 0.1863(9) 0.21574(19) 0.0475(14) Uani 0.617(14) 1 d PDU A 1
H34 H 0.5131 0.1956 0.2338 0.057 Uiso 0.617(14) 1 calc PR A 1
C35 C 0.5591(6) 0.1538(6) 0.20503(12) 0.0444(16) Uani 0.617(14) 1 d PDU A 1
H35 H 0.5911 0.1363 0.2157 0.053 Uiso 0.617(14) 1 calc PR A 1
C36 C 0.5609(6) 0.1468(6) 0.17850(11) 0.0378(15) Uani 0.617(14) 1 d PDU A 1
H36 H 0.5938 0.1234 0.1711 0.045 Uiso 0.617(14) 1 calc PR A 1
C31A C 0.5125(6) 0.1730(7) 0.16287(18) 0.030(2) Uani 0.383(14) 1 d PDU A 2
C32A C 0.4929(9) 0.2307(9) 0.1754(2) 0.039(2) Uani 0.383(14) 1 d PDU A 2
H32A H 0.4806 0.2681 0.1654 0.046 Uiso 0.383(14) 1 calc PR A 2
C33A C 0.4910(10) 0.2350(9) 0.2020(2) 0.049(2) Uani 0.383(14) 1 d PDU A 2
H33A H 0.4840 0.2792 0.2100 0.058 Uiso 0.383(14) 1 calc PR A 2
C34A C 0.4993(16) 0.1747(13) 0.2169(3) 0.0475(14) Uani 0.383(14) 1 d PDU A 2
H34A H 0.4893 0.1716 0.2350 0.057 Uiso 0.383(14) 1 calc PR A 2
C35A C 0.5220(9) 0.1197(9) 0.20528(18) 0.043(2) Uani 0.383(14) 1 d PDU A 2
H35A H 0.5355 0.0834 0.2154 0.052 Uiso 0.383(14) 1 calc PR A 2
C36A C 0.5253(9) 0.1171(8) 0.17883(18) 0.039(2) Uani 0.383(14) 1 d PDU A 2
H36A H 0.5367 0.0753 0.1711 0.047 Uiso 0.383(14) 1 calc PR A 2
C181 C 0.3739(2) 0.3037(2) 0.05152(6) 0.0425(7) Uani 1 1 d . . .
H18A H 0.3232 0.3031 0.0592 0.064 Uiso 1 1 calc R . .
H18B H 0.3606 0.2832 0.0337 0.064 Uiso 1 1 calc R . .
H18C H 0.4236 0.3632 0.0518 0.064 Uiso 1 1 calc R . .
C21 C 0.45159(15) 0.08673(15) 0.12181(4) 0.0233(5) Uani 1 1 d . A .
C12 C 0.58260(15) 0.44494(15) 0.02887(4) 0.0232(5) Uani 1 1 d . . .
H12 H 0.5892 0.4705 0.0454 0.028 Uiso 1 1 calc R . .
C17 C 0.46827(14) 0.23203(15) 0.05383(4) 0.0230(5) Uani 1 1 d . . .
H17A H 0.4760 0.1898 0.0643 0.028 Uiso 1 1 calc R . .
H17B H 0.4458 0.2046 0.0368 0.028 Uiso 1 1 calc R . .
C11 C 0.56002(14) 0.35716(15) 0.02703(4) 0.0223(4) Uani 1 1 d . . .
C182 C 0.42123(16) 0.27726(17) 0.09449(5) 0.0297(5) Uani 1 1 d . . .
H18D H 0.3748 0.2844 0.1022 0.045 Uiso 1 1 calc R . .
H18E H 0.4755 0.3335 0.0943 0.045 Uiso 1 1 calc R . .
H18F H 0.4295 0.2353 0.1046 0.045 Uiso 1 1 calc R . .
C16 C 0.54466(14) 0.31911(15) 0.00249(4) 0.0215(4) Uani 1 1 d . . .
H16 H 0.5275 0.2593 0.0009 0.026 Uiso 1 1 calc R . .
C151 C 0.53670(18) 0.32399(18) -0.04574(5) 0.0318(5) Uani 1 1 d . . .
H15A H 0.5627 0.2866 -0.0464 0.048 Uiso 1 1 calc R . .
H15B H 0.5623 0.3683 -0.0593 0.048 Uiso 1 1 calc R . .
H15C H 0.4737 0.2886 -0.0484 0.048 Uiso 1 1 calc R . .
C15 C 0.55435(16) 0.36805(16) -0.01959(4) 0.0257(5) Uani 1 1 d . . .
C26 C 0.37163(17) 0.03347(18) 0.13410(5) 0.0337(6) Uani 1 1 d . . .
H26 H 0.3607 0.0505 0.1504 0.040 Uiso 1 1 calc R A .
C183 C 0.31594(16) 0.15170(18) 0.06726(5) 0.0354(6) Uani 1 1 d . . .
H18G H 0.3294 0.1128 0.0772 0.053 Uiso 1 1 calc R . .
H18H H 0.3005 0.1300 0.0496 0.053 Uiso 1 1 calc R . .
H18I H 0.2669 0.1536 0.0753 0.053 Uiso 1 1 calc R . .
C13 C 0.59553(15) 0.49534(15) 0.00701(5) 0.0253(5) Uani 1 1 d . . .
C22 C 0.46504(17) 0.05732(16) 0.09815(5) 0.0300(5) Uani 1 1 d . . .
H22 H 0.5188 0.0910 0.0894 0.036 Uiso 1 1 calc R A .
C24 C 0.32194(17) -0.07018(17) 0.09940(5) 0.0328(6) Uani 1 1 d . . .
H24 H 0.2777 -0.1220 0.0916 0.039 Uiso 1 1 calc R A .
C18 C 0.39615(16) 0.24390(17) 0.06687(5) 0.0274(5) Uani 1 1 d . . .
C131 C 0.62858(17) 0.59205(16) 0.00937(5) 0.0297(5) Uani 1 1 d . . .
H13A H 0.6320 0.6077 0.0276 0.045 Uiso 1 1 calc R . .
H13B H 0.5886 0.6063 0.0005 0.045 Uiso 1 1 calc R . .
H13C H 0.6865 0.6247 0.0016 0.045 Uiso 1 1 calc R . .
C14 C 0.58094(16) 0.45652(16) -0.01722(5) 0.0270(5) Uani 1 1 d . . .
H14 H 0.5891 0.4904 -0.0322 0.032 Uiso 1 1 calc R . .
C23 C 0.40155(18) -0.01995(17) 0.08723(5) 0.0340(6) Uani 1 1 d . A .
H23 H 0.4126 -0.0387 0.0713 0.041 Uiso 1 1 calc R . .
C25 C 0.30832(18) -0.04339(19) 0.12304(6) 0.0396(6) Uani 1 1 d . A .
H25 H 0.2549 -0.0781 0.1318 0.047 Uiso 1 1 calc R . .
Na1 Na 0.0000 0.0000 0.0000 0.0214(4) Uani 1 6 d S . .
Na2 Na 0.3333 -0.3333 0.1667 0.0290(5) Uani 1 6 d S . .
O1T O 0.09139(13) -0.03448(13) 0.02537(3) 0.0375(4) Uani 1 1 d . . .
O1S O 0.43002(13) -0.21163(13) 0.14017(4) 0.0383(4) Uani 1 1 d . . .
C4T C 0.15902(19) -0.0452(2) 0.01358(6) 0.0387(6) Uani 1 1 d . . .
H4T1 H 0.2157 0.0095 0.0146 0.046 Uiso 1 1 calc R . .
H4T2 H 0.1453 -0.0622 -0.0047 0.046 Uiso 1 1 calc R . .
C1S C 0.4665(2) -0.2157(2) 0.11600(6) 0.0486(8) Uani 1 1 d . . .
H1S1 H 0.4220 -0.2340 0.1022 0.058 Uiso 1 1 calc R . .
H1S2 H 0.4866 -0.2586 0.1169 0.058 Uiso 1 1 calc R . .
C1T C 0.0732(2) -0.0726(2) 0.05031(5) 0.0413(7) Uani 1 1 d . . .
H1T1 H 0.0133 -0.1231 0.0509 0.050 Uiso 1 1 calc R . .
H1T2 H 0.0783 -0.0296 0.0634 0.050 Uiso 1 1 calc R . .
C2T C 0.1386(2) -0.1016(2) 0.05572(6) 0.0437(7) Uani 1 1 d . . .
H2T1 H 0.1905 -0.0557 0.0648 0.052 Uiso 1 1 calc R . .
H2T2 H 0.1125 -0.1555 0.0661 0.052 Uiso 1 1 calc R . .
C4S C 0.4705(2) -0.12225(19) 0.14805(7) 0.0469(7) Uani 1 1 d . . .
H4S1 H 0.4768 -0.1174 0.1670 0.056 Uiso 1 1 calc R . .
H4S2 H 0.4354 -0.0960 0.1425 0.056 Uiso 1 1 calc R . .
C3T C 0.1614(2) -0.1173(2) 0.02898(6) 0.0437(7) Uani 1 1 d . . .
H3T1 H 0.1180 -0.1756 0.0225 0.052 Uiso 1 1 calc R . .
H3T2 H 0.2200 -0.1113 0.0285 0.052 Uiso 1 1 calc R . .
C3S C 0.5588(2) -0.0772(2) 0.13518(7) 0.0509(8) Uani 1 1 d . . .
H3S1 H 0.5789 -0.0149 0.1321 0.061 Uiso 1 1 calc R . .
H3S2 H 0.6026 -0.0822 0.1457 0.061 Uiso 1 1 calc R . .
C2S C 0.5423(2) -0.1262(2) 0.11013(7) 0.0592(9) Uani 1 1 d . . .
H2S1 H 0.5941 -0.1296 0.1048 0.071 Uiso 1 1 calc R . .
H2S2 H 0.5272 -0.0977 0.0963 0.071 Uiso 1 1 calc R . .
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'
Na Na 0.0362 0.0249 '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'
O O 0.0106 0.0060 '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'
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
O1 Nb1 O1 82.16(6) 2_655 3_665
O1 Nb1 O1 82.16(6) 2_655 .
O1 Nb1 O1 82.16(6) 3_665 .
O1 Nb1 N1 87.06(7) 2_655 2_655
O1 Nb1 N1 168.47(7) 3_665 2_655
O1 Nb1 N1 92.35(7) . 2_655
O1 Nb1 N1 168.47(7) 2_655 .
O1 Nb1 N1 92.35(7) 3_665 .
O1 Nb1 N1 87.06(7) . .
N1 Nb1 N1 97.51(6) 2_655 .
O1 Nb1 N1 92.35(7) 2_655 3_665
O1 Nb1 N1 87.06(7) 3_665 3_665
O1 Nb1 N1 168.46(7) . 3_665
N1 Nb1 N1 97.51(6) 2_655 3_665
N1 Nb1 N1 97.51(6) . 3_665
C1 P1 C1 96.49(10) . 2_655
C1 P1 C1 96.49(10) . 3_665
C1 P1 C1 96.49(10) 2_655 3_665
C1 O1 Nb1 132.73(14) . .
C11 N1 C17 112.81(17) . .
C11 N1 Nb1 121.46(14) . .
C17 N1 Nb1 124.79(14) . .
O1 C1 C2 122.6(2) . .
O1 C1 P1 118.35(16) . .
C2 C1 P1 119.03(17) . .
C1 C2 C21 124.2(2) . .
C1 C2 C31 119.4(3) . .
C21 C2 C31 116.4(3) . .
C1 C2 C31A 120.2(4) . .
C21 C2 C31A 115.5(4) . .
C31 C2 C31A 2.0(7) . .
C36 C31 C32 118.9(6) . .
C36 C31 C2 121.5(6) . .
C32 C31 C2 119.5(6) . .
C33 C32 C31 120.4(6) . .
C32 C33 C34 119.0(7) . .
C35 C34 C33 120.7(8) . .
C34 C35 C36 119.4(6) . .
C35 C36 C31 121.2(6) . .
C32A C31A C36A 115.7(9) . .
C32A C31A C2 124.0(9) . .
C36A C31A C2 120.3(9) . .
C33A C32A C31A 121.8(10) . .
C32A C33A C34A 120.0(11) . .
C35A C34A C33A 119.0(13) . .
C34A C35A C36A 119.8(10) . .
C35A C36A C31A 123.0(9) . .
C22 C21 C26 116.8(2) . .
C22 C21 C2 122.1(2) . .
C26 C21 C2 121.0(2) . .
C13 C12 C11 121.4(2) . .
N1 C17 C18 119.70(19) . .
C16 C11 C12 118.3(2) . .
C16 C11 N1 121.1(2) . .
C12 C11 N1 120.6(2) . .
C15 C16 C11 120.8(2) . .
C16 C15 C14 119.5(2) . .
C16 C15 C151 119.0(2) . .
C14 C15 C151 121.5(2) . .
C25 C26 C21 121.5(2) . .
C12 C13 C14 119.2(2) . .
C12 C13 C131 120.5(2) . .
C14 C13 C131 120.2(2) . .
C23 C22 C21 121.4(2) . .
C25 C24 C23 118.7(2) . .
C181 C18 C182 110.3(2) . .
C181 C18 C183 108.8(2) . .
C182 C18 C183 109.5(2) . .
C181 C18 C17 112.5(2) . .
C182 C18 C17 111.2(2) . .
C183 C18 C17 104.4(2) . .
C13 C14 C15 120.5(2) . .
C22 C23 C24 120.7(3) . .
C24 C25 C26 120.8(2) . .
O1T Na1 O1T 87.38(6) . 11
O1T Na1 O1T 92.62(6) . 2
O1T Na1 O1T 180.00(12) 11 2
O1T Na1 O1T 180.0 . 10
O1T Na1 O1T 92.62(6) 11 10
O1T Na1 O1T 87.38(6) 2 10
O1T Na1 O1T 87.38(6) . 12
O1T Na1 O1T 92.62(6) 11 12
O1T Na1 O1T 87.38(6) 2 12
O1T Na1 O1T 92.62(6) 10 12
O1T Na1 O1T 92.62(6) . 3
O1T Na1 O1T 87.38(6) 11 3
O1T Na1 O1T 92.62(6) 2 3
O1T Na1 O1T 87.38(6) 10 3
O1T Na1 O1T 180.00(17) 12 3
O1S Na2 O1S 90.57(7) 14 13_545
O1S Na2 O1S 90.57(7) 14 15_445
O1S Na2 O1S 90.57(7) 13_545 15_445
O1S Na2 O1S 89.43(7) 14 .
O1S Na2 O1S 180.00(8) 13_545 .
O1S Na2 O1S 89.43(7) 15_445 .
O1S Na2 O1S 179.996(1) 14 2_545
O1S Na2 O1S 89.43(7) 13_545 2_545
O1S Na2 O1S 89.43(7) 15_445 2_545
O1S Na2 O1S 90.56(7) . 2_545
O1S Na2 O1S 89.44(7) 14 3_655
O1S Na2 O1S 89.44(7) 13_545 3_655
O1S Na2 O1S 179.994(1) 15_445 3_655
O1S Na2 O1S 90.57(7) . 3_655
O1S Na2 O1S 90.56(7) 2_545 3_655
C1T O1T C4T 109.2(2) . .
C1T O1T Na1 126.98(17) . .
C4T O1T Na1 120.99(15) . .
C1S O1S C4S 108.5(2) . .
C1S O1S Na2 126.41(18) . .
C4S O1S Na2 124.53(17) . .
O1T C4T C3T 105.2(2) . .
O1S C1S C2S 108.1(3) . .
O1T C1T C2T 107.5(2) . .
C3T C2T C1T 102.3(2) . .
O1S C4S C3S 105.8(3) . .
C2T C3T C4T 101.8(2) . .
C2S C3S C4S 103.1(3) . .
C3S C2S C1S 104.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O1 2.0507(15) 2_655
Nb1 O1 2.0508(15) 3_665
Nb1 O1 2.0508(15) .
Nb1 N1 2.0596(18) 2_655
Nb1 N1 2.0597(18) .
Nb1 N1 2.0597(18) 3_665
P1 C1 1.864(2) .
P1 C1 1.864(2) 2_655
P1 C1 1.864(2) 3_665
O1 C1 1.331(3) .
N1 C11 1.432(3) .
N1 C17 1.484(3) .
C1 C2 1.368(3) .
C2 C21 1.481(3) .
C2 C31 1.492(7) .
C2 C31A 1.510(10) .
C31 C36 1.387(7) .
C31 C32 1.390(7) .
C32 C33 1.388(7) .
C33 C34 1.403(10) .
C34 C35 1.365(9) .
C35 C36 1.385(7) .
C31A C32A 1.394(11) .
C31A C36A 1.395(11) .
C32A C33A 1.384(11) .
C33A C34A 1.388(12) .
C34A C35A 1.368(12) .
C35A C36A 1.376(10) .
C181 C18 1.528(4) .
C21 C22 1.401(3) .
C21 C26 1.404(3) .
C12 C13 1.391(3) .
C12 C11 1.404(3) .
C17 C18 1.552(3) .
C11 C16 1.403(3) .
C182 C18 1.530(3) .
C16 C15 1.396(3) .
C151 C15 1.519(3) .
C15 C14 1.400(3) .
C26 C25 1.385(4) .
C183 C18 1.540(4) .
C13 C14 1.395(3) .
C13 C131 1.515(3) .
C22 C23 1.387(4) .
C24 C25 1.380(4) .
C24 C23 1.389(4) .
Na1 O1T 2.3931(18) .
Na1 O1T 2.3931(18) 11
Na1 O1T 2.3931(18) 2
Na1 O1T 2.3931(18) 10
Na1 O1T 2.3931(18) 12
Na1 O1T 2.3931(18) 3
Na2 O1S 2.4062(19) 14
Na2 O1S 2.4063(19) 13_545
Na2 O1S 2.4063(19) 15_445
Na2 O1S 2.4063(19) .
Na2 O1S 2.4064(19) 2_545
Na2 O1S 2.4064(19) 3_655
O1T C1T 1.421(3) .
O1T C4T 1.441(3) .
O1S C1S 1.430(3) .
O1S C4S 1.434(4) .
C4T C3T 1.526(4) .
C1S C2S 1.513(5) .
C1T C2T 1.512(4) .
C2T C3T 1.510(4) .
C4S C3S 1.511(4) .
C3S C2S 1.508(5) .
