#------------------------------------------------------------------------------
#$Date: 2022-02-23 12:09:43 +0200 (Wed, 23 Feb 2022) $
#$Revision: 273129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/70/4327088.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_4327088
loop_
_publ_author_name
'Daniel Tofan'
'Brandi M. Cossairt'
'Christopher C. Cummins'
_publ_section_title
;
 White Phosphorus Activation at a Metal-Phosphorus Triple Bond: a New
 Route to cyclo-Triphosphorus or cyclo-Pentaphosphorus Complexes of
 Niobium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12349
_journal_page_last               12358
_journal_paper_doi               10.1021/ic2014607
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C43 H68 N3 Na Nb O P3'
_chemical_formula_weight         851.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.1870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8900(9)
_cell_length_b                   19.0324(14)
_cell_length_c                   19.1027(14)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.35
_cell_volume                     4612.5(6)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.9.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_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_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            119506
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.9049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         12950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+3.0899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                10054
_reflns_number_total             12950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2014607_si_002.cif
_cod_data_source_block           11074-NbP3
_cod_depositor_comments
;

2022-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C86 H136 N6 Na2 Nb2 O2 P6'
_cod_original_formula_weight         1703.63
_cod_original_formula_units_Z            2
_cod_database_code               4327088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nb1 Nb 0.220405(12) 0.818229(8) 0.489861(8) 0.01634(4) Uani 1 1 d .
P1 P 0.07343(4) 0.90398(3) 0.50260(3) 0.02146(10) Uani 1 1 d .
P2 P 0.15823(4) 0.92537(3) 0.41609(3) 0.02343(10) Uani 1 1 d .
P3 P 0.04559(4) 0.83952(3) 0.40713(3) 0.02439(10) Uani 1 1 d .
Na1 Na 0.06750(6) 1.01639(4) 0.61050(4) 0.02311(15) Uani 1 1 d .
O1S O 0.01780(10) 0.94862(7) 0.69820(7) 0.0282(3) Uani 1 1 d .
C1S C 0.00408(17) 0.87619(11) 0.67944(12) 0.0318(4) Uani 1 1 d .
H1S1 H 0.0269 0.8457 0.7213 0.038 Uiso 1 1 calc R
H1S2 H 0.0446 0.8636 0.6418 0.038 Uiso 1 1 calc R
C2S C -0.11232(18) 0.86938(12) 0.65290(13) 0.0378(5) Uani 1 1 d .
H2S1 H -0.1363 0.8203 0.6563 0.045 Uiso 1 1 calc R
H2S2 H -0.1317 0.8857 0.6031 0.045 Uiso 1 1 calc R
C3S C -0.15845(17) 0.91795(12) 0.70435(13) 0.0368(5) Uani 1 1 d .
H3S1 H -0.2170 0.9466 0.6784 0.044 Uiso 1 1 calc R
H3S2 H -0.1847 0.8903 0.7415 0.044 Uiso 1 1 calc R
C4S C -0.06495(17) 0.96460(12) 0.73703(11) 0.0336(5) Uani 1 1 d .
H4S1 H -0.0844 1.0149 0.7319 0.040 Uiso 1 1 calc R
H4S2 H -0.0425 0.9538 0.7882 0.040 Uiso 1 1 calc R
N1 N 0.31466(11) 0.87582(8) 0.56610(8) 0.0182(3) Uani 1 1 d .
N2 N 0.14623(11) 0.74119(8) 0.53781(8) 0.0191(3) Uani 1 1 d .
N3 N 0.32105(13) 0.78997(8) 0.42092(8) 0.0241(3) Uani 1 1 d .
C11 C 0.29533(13) 0.93737(9) 0.60367(9) 0.0190(3) Uani 1 1 d .
C12 C 0.28246(13) 0.93527(10) 0.67471(10) 0.0212(3) Uani 1 1 d .
H12 H 0.2828 0.8912 0.6981 0.025 Uiso 1 1 calc R
C13 C 0.26919(14) 0.99651(10) 0.71196(10) 0.0232(4) Uani 1 1 d .
C14 C 0.26614(14) 1.06120(10) 0.67692(10) 0.0240(4) Uani 1 1 d .
H14 H 0.2578 1.1032 0.7022 0.029 Uiso 1 1 calc R
C15 C 0.27522(14) 1.06480(10) 0.60494(10) 0.0226(4) Uani 1 1 d .
C16 C 0.28949(13) 1.00261(9) 0.56922(10) 0.0208(3) Uani 1 1 d .
H16 H 0.2954 1.0045 0.5204 0.025 Uiso 1 1 calc R
C131 C 0.26060(18) 0.99272(12) 0.78984(10) 0.0325(5) Uani 1 1 d .
H13A H 0.2080 0.9573 0.7965 0.049 Uiso 1 1 calc R
H13B H 0.2391 1.0386 0.8056 0.049 Uiso 1 1 calc R
H13C H 0.3291 0.9797 0.8179 0.049 Uiso 1 1 calc R
C151 C 0.27087(16) 1.13454(10) 0.56665(11) 0.0291(4) Uani 1 1 d .
H15A H 0.1987 1.1528 0.5594 0.044 Uiso 1 1 calc R
H15B H 0.2927 1.1281 0.5205 0.044 Uiso 1 1 calc R
H15C H 0.3184 1.1679 0.5953 0.044 Uiso 1 1 calc R
C17 C 0.40459(13) 0.83214(9) 0.59976(10) 0.0204(3) Uani 1 1 d .
H17A H 0.4094 0.7917 0.5679 0.024 Uiso 1 1 calc R
H17B H 0.3869 0.8130 0.6444 0.024 Uiso 1 1 calc R
C18 C 0.51629(14) 0.86530(10) 0.61819(10) 0.0231(4) Uani 1 1 d .
C181 C 0.53285(16) 0.90147(12) 0.69101(11) 0.0325(5) Uani 1 1 d .
H18A H 0.5146 0.8688 0.7266 0.049 Uiso 1 1 calc R
H18B H 0.4877 0.9431 0.6885 0.049 Uiso 1 1 calc R
H18C H 0.6068 0.9156 0.7044 0.049 Uiso 1 1 calc R
C182 C 0.53713(16) 0.91693(12) 0.56148(12) 0.0330(5) Uani 1 1 d .
H18D H 0.6101 0.9335 0.5729 0.050 Uiso 1 1 calc R
H18E H 0.4890 0.9570 0.5599 0.050 Uiso 1 1 calc R
H18F H 0.5257 0.8935 0.5151 0.050 Uiso 1 1 calc R
C183 C 0.59337(16) 0.80357(12) 0.62294(14) 0.0372(5) Uani 1 1 d .
H18G H 0.5869 0.7809 0.5763 0.056 Uiso 1 1 calc R
H18H H 0.5770 0.7695 0.6579 0.056 Uiso 1 1 calc R
H18I H 0.6656 0.8208 0.6377 0.056 Uiso 1 1 calc R
C21 C 0.22134(13) 0.71669(9) 0.59751(9) 0.0191(3) Uani 1 1 d .
C22 C 0.30358(14) 0.67274(9) 0.58705(10) 0.0207(3) Uani 1 1 d .
H22 H 0.3056 0.6553 0.5407 0.025 Uiso 1 1 calc R
C23 C 0.38335(15) 0.65386(10) 0.64366(10) 0.0243(4) Uani 1 1 d .
C24 C 0.37943(15) 0.67963(10) 0.71123(10) 0.0257(4) Uani 1 1 d .
H24 H 0.4336 0.6674 0.7498 0.031 Uiso 1 1 calc R
C25 C 0.29735(15) 0.72316(10) 0.72341(10) 0.0234(4) Uani 1 1 d .
C26 C 0.21838(14) 0.74061(10) 0.66667(10) 0.0219(4) Uani 1 1 d .
H26 H 0.1613 0.7692 0.6748 0.026 Uiso 1 1 calc R
C231 C 0.47217(17) 0.60714(12) 0.63069(12) 0.0352(5) Uani 1 1 d .
H23A H 0.5314 0.6116 0.6704 0.053 Uiso 1 1 calc R
H23B H 0.4949 0.6212 0.5864 0.053 Uiso 1 1 calc R
H23C H 0.4480 0.5582 0.6268 0.053 Uiso 1 1 calc R
C251 C 0.29810(18) 0.75604(12) 0.79549(11) 0.0328(5) Uani 1 1 d .
H25A H 0.3338 0.8017 0.7977 0.049 Uiso 1 1 calc R
H25B H 0.3355 0.7251 0.8326 0.049 Uiso 1 1 calc R
H25C H 0.2254 0.7627 0.8029 0.049 Uiso 1 1 calc R
C27 C 0.03546(14) 0.72964(10) 0.54533(11) 0.0247(4) Uani 1 1 d .
H27A H -0.0086 0.7650 0.5158 0.030 Uiso 1 1 calc R
H27B H 0.0294 0.7387 0.5955 0.030 Uiso 1 1 calc R
C28 C -0.01116(15) 0.65637(11) 0.52475(12) 0.0303(4) Uani 1 1 d .
C281 C 0.04247(18) 0.59927(12) 0.57422(14) 0.0425(6) Uani 1 1 d .
H28A H 0.0054 0.5546 0.5631 0.064 Uiso 1 1 calc R
H28B H 0.0407 0.6122 0.6237 0.064 Uiso 1 1 calc R
H28C H 0.1159 0.5943 0.5678 0.064 Uiso 1 1 calc R
C282 C -0.12709(18) 0.65968(14) 0.53226(19) 0.0581(8) Uani 1 1 d .
H28D H -0.1631 0.6958 0.5003 0.087 Uiso 1 1 calc R
H28E H -0.1323 0.6713 0.5815 0.087 Uiso 1 1 calc R
H28F H -0.1603 0.6140 0.5198 0.087 Uiso 1 1 calc R
C283 C -0.0020(2) 0.63930(14) 0.44839(14) 0.0541(7) Uani 1 1 d .
H28G H -0.0378 0.6757 0.4167 0.081 Uiso 1 1 calc R
H28H H -0.0349 0.5936 0.4352 0.081 Uiso 1 1 calc R
H28I H 0.0725 0.6375 0.4440 0.081 Uiso 1 1 calc R
C31 C 0.35016(15) 0.71843(10) 0.41814(9) 0.0227(4) Uani 1 1 d .
C32 C 0.45570(16) 0.69676(11) 0.43779(11) 0.0287(4) Uani 1 1 d .
H32 H 0.5092 0.7310 0.4511 0.034 Uiso 1 1 calc R
C33 C 0.48287(17) 0.62613(12) 0.43799(11) 0.0339(5) Uani 1 1 d .
C34 C 0.40463(18) 0.57642(11) 0.41967(11) 0.0337(5) Uani 1 1 d .
H34 H 0.4229 0.5280 0.4215 0.040 Uiso 1 1 calc R
C35 C 0.29979(18) 0.59579(11) 0.39859(11) 0.0305(4) Uani 1 1 d .
C36 C 0.27374(16) 0.66681(10) 0.39723(10) 0.0264(4) Uani 1 1 d .
H36 H 0.2025 0.6805 0.3818 0.032 Uiso 1 1 calc R
C331 C 0.5973(2) 0.60415(15) 0.45761(15) 0.0499(7) Uani 1 1 d .
H33A H 0.6012 0.5556 0.4751 0.075 Uiso 1 1 calc R
H33B H 0.6337 0.6353 0.4949 0.075 Uiso 1 1 calc R
H33C H 0.6310 0.6073 0.4156 0.075 Uiso 1 1 calc R
C351 C 0.2158(2) 0.54073(13) 0.37733(15) 0.0490(6) Uani 1 1 d .
H35A H 0.2442 0.5028 0.3516 0.073 Uiso 1 1 calc R
H35B H 0.1550 0.5620 0.3466 0.073 Uiso 1 1 calc R
H35C H 0.1937 0.5217 0.4200 0.073 Uiso 1 1 calc R
C37 C 0.38433(15) 0.84014(11) 0.38702(11) 0.0274(4) Uani 1 1 d .
H37A H 0.4597 0.8313 0.4062 0.033 Uiso 1 1 calc R
H37B H 0.3679 0.8882 0.4018 0.033 Uiso 1 1 calc R
C38 C 0.36947(17) 0.83880(11) 0.30450(11) 0.0295(4) Uani 1 1 d .
C381 C 0.2551(2) 0.83226(15) 0.27091(12) 0.0449(6) Uani 1 1 d .
H38A H 0.2266 0.7882 0.2863 0.067 Uiso 1 1 calc R
H38B H 0.2486 0.8323 0.2190 0.067 Uiso 1 1 calc R
H38C H 0.2156 0.8720 0.2856 0.067 Uiso 1 1 calc R
C382 C 0.4148(2) 0.90792(13) 0.28275(14) 0.0449(6) Uani 1 1 d .
H38D H 0.3745 0.9473 0.2974 0.067 Uiso 1 1 calc R
H38E H 0.4102 0.9089 0.2310 0.067 Uiso 1 1 calc R
H38F H 0.4887 0.9120 0.3059 0.067 Uiso 1 1 calc R
C383 C 0.4334(2) 0.77912(13) 0.27925(13) 0.0451(6) Uani 1 1 d .
H38G H 0.5070 0.7826 0.3032 0.068 Uiso 1 1 calc R
H38H H 0.4300 0.7827 0.2277 0.068 Uiso 1 1 calc R
H38I H 0.4042 0.7338 0.2906 0.068 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'
O O 0.0106 0.0060 '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'
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
N1 Nb1 N2 109.30(6) . .
N1 Nb1 N3 103.39(6) . .
N2 Nb1 N3 119.38(6) . .
N1 Nb1 P2 93.13(4) . .
N2 Nb1 P2 134.30(4) . .
N3 Nb1 P2 91.57(5) . .
N1 Nb1 P1 86.94(4) . .
N2 Nb1 P1 90.12(4) . .
N3 Nb1 P1 141.82(5) . .
P2 Nb1 P1 50.784(16) . .
N1 Nb1 P3 134.97(4) . .
N2 Nb1 P3 87.69(4) . .
N3 Nb1 P3 103.37(5) . .
P2 Nb1 P3 50.711(17) . .
P1 Nb1 P3 50.580(16) . .
P3 P1 P2 59.93(2) . .
P3 P1 Nb1 64.733(18) . .
P2 P1 Nb1 64.193(18) . .
P3 P1 Na1 71.93(2) . 3_576
P2 P1 Na1 71.20(2) . 3_576
Nb1 P1 Na1 128.73(2) . 3_576
P3 P1 Na1 164.62(3) . .
P2 P1 Na1 117.96(3) . .
Nb1 P1 Na1 129.56(2) . .
Na1 P1 Na1 92.84(2) 3_576 .
P3 P2 P1 60.03(2) . .
P3 P2 Nb1 65.083(19) . .
P1 P2 Nb1 65.024(18) . .
P3 P2 Na1 70.00(2) . 3_576
P1 P2 Na1 66.70(2) . 3_576
Nb1 P2 Na1 125.54(2) . 3_576
P2 P3 P1 60.04(2) . .
P2 P3 Nb1 64.206(19) . .
P1 P3 Nb1 64.688(18) . .
P2 P3 Na1 68.75(2) . 3_576
P1 P3 Na1 66.18(2) . 3_576
Nb1 P3 Na1 123.82(2) . 3_576
O1S Na1 C14 101.11(6) . .
O1S Na1 C15 126.47(6) . .
C14 Na1 C15 28.79(6) . .
O1S Na1 P1 127.05(5) . 3_576
C14 Na1 P1 124.65(5) . 3_576
C15 Na1 P1 105.35(5) . 3_576
O1S Na1 C13 77.16(5) . .
C14 Na1 C13 27.83(5) . .
C15 Na1 C13 49.32(6) . .
P1 Na1 C13 152.42(5) 3_576 .
O1S Na1 P1 98.40(5) . .
C14 Na1 P1 113.65(5) . .
C15 Na1 P1 93.85(4) . .
P1 Na1 P1 87.16(2) 3_576 .
C13 Na1 P1 103.45(4) . .
O1S Na1 P2 86.85(4) . 3_576
C14 Na1 P2 137.16(5) . 3_576
C15 Na1 P2 138.22(5) . 3_576
P1 Na1 P2 42.101(16) 3_576 3_576
C13 Na1 P2 147.75(5) . 3_576
P1 Na1 P2 106.50(3) . 3_576
O1S Na1 P3 113.00(5) . 3_576
C14 Na1 P3 98.96(5) . 3_576
C15 Na1 P3 97.87(4) . 3_576
P1 Na1 P3 41.891(16) 3_576 3_576
C13 Na1 P3 121.55(5) . 3_576
P1 Na1 P3 129.02(3) . 3_576
P2 Na1 P3 41.250(16) 3_576 3_576
O1S Na1 C16 121.74(6) . .
C14 Na1 C16 47.77(5) . .
C15 Na1 C16 26.60(5) . .
P1 Na1 C16 109.23(4) 3_576 .
C13 Na1 C16 54.42(5) . .
P1 Na1 C16 68.10(4) . .
P2 Na1 C16 151.12(4) 3_576 .
P3 Na1 C16 118.92(4) 3_576 .
C1S O1S C4S 105.30(15) . .
C1S O1S Na1 113.45(12) . .
C4S O1S Na1 125.97(12) . .
O1S C1S C2S 103.90(17) . .
C1S C2S C3S 101.99(18) . .
C4S C3S C2S 104.00(17) . .
O1S C4S C3S 105.58(17) . .
C11 N1 C17 116.02(14) . .
C11 N1 Nb1 131.93(11) . .
C17 N1 Nb1 109.28(10) . .
C21 N2 C27 113.70(14) . .
C21 N2 Nb1 106.51(10) . .
C27 N2 Nb1 133.20(11) . .
C31 N3 C37 115.75(15) . .
C31 N3 Nb1 118.19(12) . .
C37 N3 Nb1 124.47(12) . .
C12 C11 C16 118.42(16) . .
C12 C11 N1 121.98(16) . .
C16 C11 N1 119.59(16) . .
C13 C12 C11 121.29(17) . .
C12 C13 C14 119.21(17) . .
C12 C13 C131 120.00(18) . .
C14 C13 C131 120.78(17) . .
C12 C13 Na1 86.89(11) . .
C14 C13 Na1 68.25(10) . .
C131 C13 Na1 116.01(12) . .
C13 C14 C15 120.81(17) . .
C13 C14 Na1 83.92(11) . .
C15 C14 Na1 78.32(11) . .
C16 C15 C14 118.64(17) . .
C16 C15 C151 120.36(17) . .
C14 C15 C151 121.00(17) . .
C16 C15 Na1 87.13(11) . .
C14 C15 Na1 72.89(10) . .
C151 C15 Na1 110.31(12) . .
C15 C16 C11 121.55(17) . .
C15 C16 Na1 66.27(10) . .
C11 C16 Na1 86.05(10) . .
N1 C17 C18 119.60(15) . .
C182 C18 C183 110.08(17) . .
C182 C18 C181 110.02(17) . .
C183 C18 C181 107.83(17) . .
C182 C18 C17 111.98(16) . .
C183 C18 C17 105.50(15) . .
C181 C18 C17 111.26(15) . .
C22 C21 C26 118.55(16) . .
C22 C21 N2 120.29(16) . .
C26 C21 N2 120.99(16) . .
C21 C22 C23 121.12(17) . .
C24 C23 C22 118.96(17) . .
C24 C23 C231 121.01(17) . .
C22 C23 C231 120.03(18) . .
C23 C24 C25 121.17(17) . .
C26 C25 C24 118.96(17) . .
C26 C25 C251 119.84(18) . .
C24 C25 C251 121.00(17) . .
C25 C26 C21 121.22(17) . .
N2 C27 C28 116.74(16) . .
C283 C28 C281 109.8(2) . .
C283 C28 C282 110.0(2) . .
C281 C28 C282 108.4(2) . .
C283 C28 C27 110.21(18) . .
C281 C28 C27 111.93(17) . .
C282 C28 C27 106.41(18) . .
C36 C31 C32 117.97(18) . .
C36 C31 N3 120.55(17) . .
C32 C31 N3 121.46(18) . .
C33 C32 C31 121.0(2) . .
C34 C33 C32 119.3(2) . .
C34 C33 C331 120.6(2) . .
C32 C33 C331 120.1(2) . .
C33 C34 C35 121.37(19) . .
C34 C35 C36 118.8(2) . .
C34 C35 C351 120.5(2) . .
C36 C35 C351 120.7(2) . .
C35 C36 C31 121.44(19) . .
N3 C37 C38 117.09(16) . .
C381 C38 C382 110.4(2) . .
C381 C38 C383 110.2(2) . .
C382 C38 C383 107.49(18) . .
C381 C38 C37 111.67(17) . .
C382 C38 C37 106.10(18) . .
C383 C38 C37 110.81(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 N1 2.0427(15) .
Nb1 N2 2.0526(15) .
Nb1 N3 2.0762(16) .
Nb1 P2 2.5272(5) .
Nb1 P1 2.5447(5) .
Nb1 P3 2.5456(5) .
P1 P3 2.1745(7) .
P1 P2 2.1749(7) .
P1 Na1 2.9794(9) 3_576
P1 Na1 2.9812(9) .
P2 P3 2.1724(7) .
P2 Na1 3.0709(9) 3_576
P3 Na1 3.0961(9) 3_576
Na1 O1S 2.2936(15) .
Na1 C14 2.7828(19) .
Na1 C15 2.8513(19) .
Na1 P1 2.9792(9) 3_576
Na1 C13 2.9793(19) .
Na1 P2 3.0708(9) 3_576
Na1 P3 3.0961(9) 3_576
Na1 C16 3.1107(19) .
O1S C1S 1.427(3) .
O1S C4S 1.435(2) .
C1S C2S 1.502(3) .
C2S C3S 1.543(3) .
C3S C4S 1.538(3) .
N1 C11 1.419(2) .
N1 C17 1.478(2) .
N2 C21 1.437(2) .
N2 C27 1.476(2) .
N3 C31 1.416(2) .
N3 C37 1.478(3) .
C11 C12 1.397(2) .
C11 C16 1.401(3) .
C12 C13 1.392(3) .
C13 C14 1.399(3) .
C13 C131 1.513(3) .
C14 C15 1.402(3) .
C15 C16 1.394(3) .
C15 C151 1.512(3) .
C17 C18 1.554(2) .
C18 C182 1.521(3) .
C18 C183 1.531(3) .
C18 C181 1.533(3) .
C21 C22 1.392(2) .
C21 C26 1.404(3) .
C22 C23 1.401(2) .
C23 C24 1.390(3) .
C23 C231 1.504(3) .
C24 C25 1.395(3) .
C25 C26 1.390(3) .
C25 C251 1.511(3) .
C27 C28 1.542(3) .
C28 C283 1.519(3) .
C28 C281 1.524(3) .
C28 C282 1.528(3) .
C31 C36 1.399(3) .
C31 C32 1.408(3) .
C32 C33 1.389(3) .
C33 C34 1.382(3) .
C33 C331 1.515(3) .
C34 C35 1.390(3) .
C35 C36 1.392(3) .
C35 C351 1.510(3) .
C37 C38 1.554(3) .
C38 C381 1.505(3) .
C38 C382 1.527(3) .
C38 C383 1.531(3) .
