#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:54:44 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176068 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/67/7036776.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_7036776
loop_
_publ_author_name
'Velian, Alexandra'
'Cossairt, Brandi M.'
'Cummins, Christopher C.'
_publ_section_title
;
 Assembly and stabilization of {E(cyclo-P3)2} (E = Sn, Pb) as a bridging
 ligand spanning two triaryloxyniobium units.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1891
_journal_page_last               1895
_journal_paper_doi               10.1039/c5dt03383g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C82 H112 N2 Nb2 O6 P6, (C6 H6)'
_chemical_formula_sum            'C88 H118 N2 Nb2 O6 P6'
_chemical_formula_weight         1749.6787
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2015-09-30 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                94.9290(10)
_cell_angle_beta                 93.6830(10)
_cell_angle_gamma                95.8840(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4029(7)
_cell_length_b                   13.7294(10)
_cell_length_c                   16.3434(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2307.1(3)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57444
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.862
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         11436
_refine_ls_number_restraints     986
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0461
_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)+(0.0234P)²+1.5512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8015
_reflns_number_total             11436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03383g2.cif
_cod_data_source_block           final
_cod_depositor_comments
'Adding full bibliography for 7036776--7036781.cif.'
_cod_database_code               7036776
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.984
_exptl_absorpt_special_details   ;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.15396(2) 0.65299(2) 0.22028(2) 0.01302(7) Uani 1 1 d . U . . .
P1 P 0.14323(7) 0.65796(5) 0.06346(5) 0.01919(17) Uani 1 1 d . U . . .
P2 P 0.05488(7) 0.50439(5) 0.06161(5) 0.01783(16) Uani 1 1 d . U . . .
P3 P -0.04065(7) 0.62730(5) 0.11716(5) 0.01811(16) Uani 1 1 d . U . . .
O1 O 0.02397(17) 0.62041(13) 0.29835(11) 0.0145(4) Uani 1 1 d . U . . .
O2 O 0.22743(17) 0.53468(12) 0.23800(11) 0.0139(4) Uani 1 1 d . U . . .
O3 O 0.15753(18) 0.79007(13) 0.24807(12) 0.0179(4) Uani 1 1 d . U . . .
N1 N 0.3748(2) 0.69990(16) 0.19243(14) 0.0159(5) Uani 1 1 d . U . . .
C11 C -0.1738(3) 0.6634(2) 0.34917(17) 0.0181(6) Uani 1 1 d . U . . .
C12 C -0.1031(3) 0.5930(2) 0.30999(16) 0.0152(6) Uani 1 1 d . U . . .
C121 C -0.1110(3) 0.7668(2) 0.3784(2) 0.0255(7) Uani 1 1 d . U . . .
H121 H -0.0175 0.7701 0.3667 0.031 Uiso 1 1 calc R U . . .
C122 C -0.1707(4) 0.8444(3) 0.3331(3) 0.0492(11) Uani 1 1 d . U . . .
H12A H -0.1669 0.8292 0.2737 0.074 Uiso 1 1 calc R U . . .
H12B H -0.1226 0.9089 0.3503 0.074 Uiso 1 1 calc R U . . .
H12C H -0.2612 0.8454 0.3461 0.074 Uiso 1 1 calc R U . . .
C123 C -0.1174(4) 0.7888(3) 0.4719(2) 0.0492(10) Uani 1 1 d . U . . .
H12D H -0.0726 0.8543 0.4895 0.074 Uiso 1 1 calc R U . . .
H12E H -0.0755 0.7394 0.5007 0.074 Uiso 1 1 calc R U . . .
H12F H -0.2082 0.7867 0.4850 0.074 Uiso 1 1 calc R U . . .
C13 C -0.3024(3) 0.6362(2) 0.36293(18) 0.0224(6) Uani 1 1 d . U . . .
H13 H -0.3516 0.6834 0.3882 0.027 Uiso 1 1 calc R U . . .
C14 C -0.3602(3) 0.5412(2) 0.34039(18) 0.0239(7) Uani 1 1 d . U . . .
H14 H -0.4482 0.5236 0.3502 0.029 Uiso 1 1 calc R U . . .
C15 C -0.2890(3) 0.4729(2) 0.30371(17) 0.0208(6) Uani 1 1 d . U . . .
H15 H -0.3290 0.4078 0.2890 0.025 Uiso 1 1 calc R U . . .
C16 C -0.1599(3) 0.4962(2) 0.28743(17) 0.0170(6) Uani 1 1 d . U . . .
C161 C -0.0870(3) 0.4162(2) 0.24801(17) 0.0186(6) Uani 1 1 d . U . . .
H161 H -0.0033 0.4482 0.2312 0.022 Uiso 1 1 calc R U . . .
C162 C -0.1633(3) 0.3637(2) 0.17032(18) 0.0262(7) Uani 1 1 d . U . . .
H16A H -0.2426 0.3271 0.1857 0.039 Uiso 1 1 calc R U . . .
H16B H -0.1100 0.3181 0.1426 0.039 Uiso 1 1 calc R U . . .
H16C H -0.1861 0.4125 0.1331 0.039 Uiso 1 1 calc R U . . .
C163 C -0.0548(3) 0.3409(2) 0.30903(19) 0.0262(7) Uani 1 1 d . U . . .
H16D H -0.0007 0.3746 0.3565 0.039 Uiso 1 1 calc R U . . .
H16E H -0.0078 0.2906 0.2816 0.039 Uiso 1 1 calc R U . . .
H16F H -0.1353 0.3097 0.3278 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2738(2) 0.46393(19) 0.28261(17) 0.0148(6) Uani 1 1 d . U . . .
C22 C 0.3114(3) 0.3796(2) 0.23839(18) 0.0192(6) Uani 1 1 d . U . . .
C221 C 0.3060(3) 0.3671(2) 0.14558(18) 0.0219(6) Uani 1 1 d . U . . .
H221 H 0.2764 0.4281 0.1248 0.026 Uiso 1 1 calc R U . . .
C222 C 0.2078(3) 0.2801(2) 0.1104(2) 0.0316(8) Uani 1 1 d . U . . .
H22A H 0.2347 0.2191 0.1296 0.047 Uiso 1 1 calc R U . . .
H22B H 0.2041 0.2755 0.0501 0.047 Uiso 1 1 calc R U . . .
H22C H 0.1220 0.2902 0.1289 0.047 Uiso 1 1 calc R U . . .
C223 C 0.4407(3) 0.3551(2) 0.1146(2) 0.0323(8) Uani 1 1 d . U . . .
H22D H 0.5014 0.4122 0.1361 0.049 Uiso 1 1 calc R U . . .
H22E H 0.4348 0.3500 0.0543 0.049 Uiso 1 1 calc R U . . .
H22F H 0.4717 0.2953 0.1338 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3554(3) 0.3067(2) 0.2844(2) 0.0256(7) Uani 1 1 d . U . . .
H23 H 0.3824 0.2496 0.2565 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3604(3) 0.3158(2) 0.3692(2) 0.0274(7) Uani 1 1 d . U . . .
H24 H 0.3869 0.2640 0.3990 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3270(3) 0.4003(2) 0.41078(19) 0.0213(6) Uani 1 1 d . U . . .
H25 H 0.3326 0.4063 0.4693 0.026 Uiso 1 1 calc R U . . .
C26 C 0.2852(3) 0.47723(19) 0.36907(17) 0.0161(6) Uani 1 1 d . U . . .
C261 C 0.2585(3) 0.5705(2) 0.41789(17) 0.0174(6) Uani 1 1 d . U . . .
H261 H 0.2388 0.6190 0.3778 0.021 Uiso 1 1 calc R U . . .
C262 C 0.1407(3) 0.5543(2) 0.46914(19) 0.0259(7) Uani 1 1 d . U . . .
H26A H 0.0640 0.5291 0.4326 0.039 Uiso 1 1 calc R U . . .
H26B H 0.1258 0.6169 0.4986 0.039 Uiso 1 1 calc R U . . .
H26C H 0.1573 0.5068 0.5089 0.039 Uiso 1 1 calc R U . . .
C263 C 0.3771(3) 0.6156(2) 0.47398(18) 0.0239(7) Uani 1 1 d . U . . .
H26D H 0.4018 0.5679 0.5118 0.036 Uiso 1 1 calc R U . . .
H26E H 0.3560 0.6750 0.5057 0.036 Uiso 1 1 calc R U . . .
H26F H 0.4493 0.6327 0.4403 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1543(3) 0.88706(19) 0.27520(19) 0.0201(6) Uani 1 1 d . U . . .
C32 C 0.0866(3) 0.9455(2) 0.2242(2) 0.0250(7) Uani 1 1 d . U . . .
C321 C 0.0210(3) 0.9027(2) 0.1417(2) 0.0321(8) Uani 1 1 d . U . . .
H321 H -0.0006 0.8306 0.1449 0.039 Uiso 1 1 calc R U . . .
C322 C -0.1058(4) 0.9454(2) 0.1200(2) 0.0425(9) Uani 1 1 d . U . . .
H32A H -0.1602 0.9432 0.1668 0.064 Uiso 1 1 calc R U . . .
H32B H -0.1518 0.9066 0.0718 0.064 Uiso 1 1 calc R U . . .
H32C H -0.0867 1.0137 0.1076 0.064 Uiso 1 1 calc R U . . .
C323 C 0.1117(4) 0.9151(3) 0.0726(2) 0.0479(10) Uani 1 1 d . U . . .
H32D H 0.1312 0.9852 0.0658 0.072 Uiso 1 1 calc R U . . .
H32E H 0.0698 0.8811 0.0211 0.072 Uiso 1 1 calc R U . . .
H32F H 0.1923 0.8870 0.0864 0.072 Uiso 1 1 calc R U . . .
C33 C 0.0851(3) 1.0446(2) 0.2520(2) 0.0312(8) Uani 1 1 d . U . . .
H33 H 0.0398 1.0858 0.2192 0.037 Uiso 1 1 calc R U . . .
C34 C 0.1483(3) 1.0834(2) 0.3262(2) 0.0351(8) Uani 1 1 d . U . . .
H34 H 0.1475 1.1511 0.3436 0.042 Uiso 1 1 calc R U . . .
C35 C 0.2123(3) 1.0248(2) 0.3750(2) 0.0370(8) Uani 1 1 d . U . . .
H35 H 0.2542 1.0526 0.4263 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2174(3) 0.9252(2) 0.3511(2) 0.0275(7) Uani 1 1 d . U . . .
C361 C 0.2881(3) 0.8619(2) 0.4073(2) 0.0370(8) Uani 1 1 d . U . . .
H361 H 0.2594 0.7915 0.3878 0.044 Uiso 1 1 calc R U . . .
C362 C 0.2554(4) 0.8783(3) 0.4968(2) 0.0517(11) Uani 1 1 d . U . . .
H36A H 0.2875 0.9457 0.5187 0.078 Uiso 1 1 calc R U . . .
H36B H 0.2966 0.8318 0.5294 0.078 Uiso 1 1 calc R U . . .
H36C H 0.1613 0.8680 0.4997 0.078 Uiso 1 1 calc R U . . .
C363 C 0.4345(4) 0.8788(3) 0.4012(3) 0.0572(12) Uani 1 1 d . U . . .
H36D H 0.4549 0.8607 0.3446 0.086 Uiso 1 1 calc R U . . .
H36E H 0.4779 0.8384 0.4386 0.086 Uiso 1 1 calc R U . . .
H36F H 0.4647 0.9484 0.4166 0.086 Uiso 1 1 calc R U . . .
C41 C 0.4165(3) 0.7910(2) 0.1766(2) 0.0312(8) Uani 1 1 d . U . . .
H41 H 0.3593 0.8403 0.1832 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5386(3) 0.8178(2) 0.1511(2) 0.0407(9) Uani 1 1 d . U . . .
H42 H 0.5636 0.8838 0.1405 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6231(3) 0.7478(2) 0.14142(19) 0.0267(7) Uani 1 1 d . U . . .
H43 H 0.7069 0.7639 0.1232 0.032 Uiso 1 1 calc R U . . .
C44 C 0.5833(3) 0.6545(2) 0.1587(2) 0.0293(7) Uani 1 1 d . U . . .
H44 H 0.6400 0.6046 0.1537 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4596(3) 0.6332(2) 0.1834(2) 0.0259(7) Uani 1 1 d . U . . .
H45 H 0.4333 0.5676 0.1947 0.031 Uiso 1 1 calc R U . . .
C1S C -0.5771(8) 1.0575(6) 0.1770(7) 0.051(2) Uani 0.621(11) 1 d D U P A 1
H1S H -0.6590 1.0369 0.1961 0.061 Uiso 0.621(11) 1 calc R U P A 1
C2S C -0.5663(8) 1.0648(6) 0.0953(7) 0.060(2) Uani 0.621(11) 1 d D U P A 1
H2S H -0.6398 1.0478 0.0573 0.072 Uiso 0.621(11) 1 calc R U P A 1
C3S C -0.4525(7) 1.0958(5) 0.0690(6) 0.055(2) Uani 0.621(11) 1 d D U P A 1
H3S H -0.4461 1.1023 0.0120 0.066 Uiso 0.621(11) 1 calc R U P A 1
C4S C -0.3432(8) 1.1187(7) 0.1224(6) 0.048(2) Uani 0.621(11) 1 d D U P A 1
H4S H -0.2636 1.1415 0.1014 0.058 Uiso 0.621(11) 1 calc R U P A 1
C5S C -0.3472(9) 1.1094(7) 0.2039(7) 0.063(3) Uani 0.621(11) 1 d D U P A 1
H5S H -0.2708 1.1220 0.2399 0.076 Uiso 0.621(11) 1 calc R U P A 1
C6S C -0.4684(9) 1.0801(6) 0.2339(7) 0.062(2) Uani 0.621(11) 1 d D U P A 1
H6S H -0.4762 1.0758 0.2911 0.074 Uiso 0.621(11) 1 calc R U P A 1
C1T C -0.5268(14) 1.0769(10) 0.1367(9) 0.053(3) Uani 0.379(11) 1 d D U P A 2
H1T H -0.5958 1.0699 0.0949 0.064 Uiso 0.379(11) 1 calc R U P A 2
C2T C -0.5503(15) 1.0599(10) 0.2165(9) 0.044(3) Uani 0.379(11) 1 d D U P A 2
H2T H -0.6363 1.0390 0.2287 0.053 Uiso 0.379(11) 1 calc R U P A 2
C3T C -0.4567(13) 1.0718(10) 0.2773(9) 0.056(3) Uani 0.379(11) 1 d D U P A 2
H3T H -0.4760 1.0596 0.3318 0.067 Uiso 0.379(11) 1 calc R U P A 2
C4T C -0.3352(12) 1.1013(8) 0.2608(10) 0.060(3) Uani 0.379(11) 1 d D U P A 2
H4T H -0.2689 1.1097 0.3043 0.072 Uiso 0.379(11) 1 calc R U P A 2
C5T C -0.3037(13) 1.1194(10) 0.1840(10) 0.051(3) Uani 0.379(11) 1 d D U P A 2
H5T H -0.2166 1.1423 0.1757 0.062 Uiso 0.379(11) 1 calc R U P A 2
C6T C -0.3948(15) 1.1056(12) 0.1174(10) 0.057(4) Uani 0.379(11) 1 d D U P A 2
H6T H -0.3724 1.1142 0.0628 0.068 Uiso 0.379(11) 1 calc R U P A 2
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'
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_3
O3 Nb1 O2 147.76(8) .
O3 Nb1 O1 93.12(8) .
O2 Nb1 O1 89.63(7) .
O3 Nb1 N1 82.08(8) .
O2 Nb1 N1 79.79(7) .
O1 Nb1 N1 150.24(8) .
O3 Nb1 P3 99.18(6) .
O2 Nb1 P3 113.03(6) .
O1 Nb1 P3 83.08(6) .
N1 Nb1 P3 126.67(6) .
O3 Nb1 P1 97.06(6) .
O2 Nb1 P1 104.17(6) .
O1 Nb1 P1 133.48(6) .
N1 Nb1 P1 76.26(6) .
P3 Nb1 P1 50.52(2) .
P3 P1 P2 60.38(3) .
P3 P1 Nb1 63.78(3) .
P2 P1 Nb1 83.95(3) .
P3 P2 P1 59.00(3) .
P3 P2 P2 95.50(5) 2_565
P1 P2 P2 97.20(5) 2_565
P1 P3 P2 60.62(3) .
P1 P3 Nb1 65.69(3) .
P2 P3 Nb1 85.01(3) .
C12 O1 Nb1 147.37(17) .
C21 O2 Nb1 156.77(17) .
C31 O3 Nb1 174.27(18) .
C41 N1 C45 116.0(2) .
C41 N1 Nb1 122.24(19) .
C45 N1 Nb1 121.41(18) .
C13 C11 C12 118.6(3) .
C13 C11 C121 120.0(3) .
C12 C11 C121 121.3(2) .
O1 C12 C16 121.1(2) .
O1 C12 C11 117.9(2) .
C16 C12 C11 120.9(2) .
C122 C121 C11 112.2(3) .
C122 C121 C123 110.2(3) .
C11 C121 C123 111.1(3) .
C14 C13 C11 121.2(3) .
C15 C14 C13 119.4(3) .
C14 C15 C16 122.0(3) .
C15 C16 C12 117.8(3) .
C15 C16 C161 118.9(2) .
C12 C16 C161 123.2(2) .
C16 C161 C162 111.2(2) .
C16 C161 C163 111.7(2) .
C162 C161 C163 110.3(2) .
O2 C21 C26 120.2(2) .
O2 C21 C22 117.6(2) .
C26 C21 C22 122.2(2) .
C23 C22 C21 117.2(3) .
C23 C22 C221 120.3(3) .
C21 C22 C221 122.5(2) .
C22 C221 C222 111.4(2) .
C22 C221 C223 111.4(2) .
C222 C221 C223 110.5(2) .
C24 C23 C22 121.6(3) .
C23 C24 C25 119.9(3) .
C24 C25 C26 121.7(3) .
C25 C26 C21 117.3(3) .
C25 C26 C261 119.2(3) .
C21 C26 C261 123.4(2) .
C26 C261 C263 111.5(2) .
C26 C261 C262 112.3(2) .
C263 C261 C262 109.8(2) .
O3 C31 C36 120.0(3) .
O3 C31 C32 117.9(3) .
C36 C31 C32 122.1(3) .
C33 C32 C31 117.5(3) .
C33 C32 C321 121.5(3) .
C31 C32 C321 121.0(3) .
C32 C321 C323 111.4(3) .
C32 C321 C322 113.3(3) .
C323 C321 C322 109.8(3) .
C34 C33 C32 121.0(3) .
C35 C34 C33 120.4(3) .
C34 C35 C36 121.6(3) .
C35 C36 C31 117.5(3) .
C35 C36 C361 120.2(3) .
C31 C36 C361 122.3(3) .
C36 C361 C362 112.6(3) .
C36 C361 C363 111.0(3) .
C362 C361 C363 110.3(3) .
N1 C41 C42 123.7(3) .
C43 C42 C41 119.1(3) .
C44 C43 C42 118.2(3) .
C43 C44 C45 119.4(3) .
N1 C45 C44 123.6(3) .
C2S C1S C6S 120.9(7) .
C3S C2S C1S 119.5(8) .
C2S C3S C4S 121.7(8) .
C5S C4S C3S 121.3(7) .
C4S C5S C6S 118.1(9) .
C1S C6S C5S 118.4(8) .
C2T C1T C6T 118.9(11) .
C3T C2T C1T 122.4(12) .
C2T C3T C4T 119.2(11) .
C3T C4T C5T 122.2(12) .
C4T C5T C6T 121.8(12) .
C5T C6T C1T 115.3(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O3 1.8938(18) .
Nb1 O2 1.9008(17) .
Nb1 O1 1.9627(18) .
Nb1 N1 2.404(2) .
Nb1 P3 2.5253(8) .
Nb1 P1 2.5653(8) .
P1 P3 2.1727(11) .
P1 P2 2.2089(10) .
P2 P3 2.2035(11) .
P2 P2 2.2381(15) 2_565
O1 C12 1.367(3) .
O2 C21 1.371(3) .
O3 C31 1.371(3) .
N1 C41 1.333(3) .
N1 C45 1.341(4) .
C11 C13 1.389(4) .
C11 C12 1.409(4) .
C11 C121 1.524(4) .
C12 C16 1.407(4) .
C121 C122 1.510(4) .
C121 C123 1.539(5) .
C13 C14 1.387(4) .
C14 C15 1.375(4) .
C15 C16 1.396(4) .
C16 C161 1.519(4) .
C161 C162 1.535(4) .
C161 C163 1.543(4) .
C21 C26 1.405(4) .
C21 C22 1.415(4) .
C22 C23 1.398(4) .
C22 C221 1.509(4) .
C221 C222 1.535(4) .
C221 C223 1.541(4) .
C23 C24 1.379(4) .
C24 C25 1.381(4) .
C25 C26 1.396(4) .
C26 C261 1.510(4) .
C261 C263 1.532(4) .
C261 C262 1.536(4) .
C31 C36 1.399(4) .
C31 C32 1.411(4) .
C32 C33 1.398(4) .
C32 C321 1.515(4) .
C321 C323 1.527(5) .
C321 C322 1.530(5) .
C33 C34 1.380(5) .
C34 C35 1.370(5) .
C35 C36 1.397(4) .
C36 C361 1.524(5) .
C361 C362 1.526(5) .
C361 C363 1.529(5) .
C41 C42 1.387(4) .
C42 C43 1.373(4) .
C43 C44 1.364(4) .
C44 C45 1.384(4) .
C1S C2S 1.359(10) .
C1S C6S 1.408(11) .
C2S C3S 1.327(9) .
C3S C4S 1.380(10) .
C4S C5S 1.352(11) .
C5S C6S 1.414(10) .
C1T C2T 1.379(13) .
C1T C6T 1.451(16) .
C2T C3T 1.333(13) .
C3T C4T 1.339(14) .
C4T C5T 1.353(13) .
C5T C6T 1.384(14) .
