#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:00:58 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/25/7702574.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_7702574
loop_
_publ_author_name
'Schweiger, Scott W.'
'Salberg, Michelle M.'
'Pulvirenti, April L.'
'Freeman, Emily E.'
'Fanwick, Phillip E.'
'Rothwell, Ian P.'
_publ_section_title
;
 Studies of the alkylation of niobium and tantalum halides containing
 2,6-diarylphenoxide ancillary ligation
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2020
_journal_paper_doi               10.1039/b101722p
_journal_year                    2001
_chemical_formula_sum            'C75 H78 Nb O2 Si3'
_chemical_formula_weight         1188.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             20-01-99
_audit_creation_method           from_MolEN_and_SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.5229(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7620(3)
_cell_length_b                   18.0027(4)
_cell_length_c                   28.8284(7)
_cell_measurement_reflns_used    40016
_cell_measurement_temperature    203
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     6592.6(3)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
Xtal_GX (Hall, 1995)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      203
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            40016
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_description       plate
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         13250
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'                                                                '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                9196
_reflns_number_total             13250
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            b101722p.txt
_cod_data_source_block           SS_1_4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc ' was changed to
'calc' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6592.6(5)
_cod_original_sg_symbol_H-M      'p 1 21/c 1'
_cod_database_code               7702574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
Nb 0.207824(19) 0.130077(13) 0.306552(8) 0.02464(7) Uani ?
Si(1) 0.48025(7) 0.16260(5) 0.27957(3) 0.0383(3) Uani ?
Si(2) 0.01520(7) 0.03462(5) 0.37334(3) 0.0413(3) Uani ?
Si(3) 0.17067(7) 0.32202(4) 0.27174(3) 0.0351(2) Uani ?
O(4) 0.27384(15) 0.13197(9) 0.36950(6) 0.0275(5) Uani ?
O(5) 0.13630(14) 0.11459(9) 0.24516(6) 0.0278(5) Uani ?
C(11) 0.3580(2) 0.10634(16) 0.28286(10) 0.0328(8) Uani ?
C(12) 0.4646(3) 0.2267(2) 0.22861(13) 0.0610(12) Uani ?
C(13) 0.5895(3) 0.0965(2) 0.26940(14) 0.0559(12) Uani ?
C(14) 0.5191(3) 0.2164(2) 0.33369(13) 0.0597(10) Uani ?
C(21) 0.1155(2) 0.03571(15) 0.32893(9) 0.0295(7) Uani ?
C(22) 0.0554(3) -0.0312(3) 0.42197(14) 0.0787(17) Uani ?
C(23) -0.0031(3) 0.1272(2) 0.40035(13) 0.0601(12) Uani ?
C(24) -0.1158(3) -0.0010(2) 0.34766(13) 0.0574(10) Uani ?
C(31) 0.1486(2) 0.24096(14) 0.31003(10) 0.0323(8) Uani ?
C(32) 0.2983(3) 0.36965(19) 0.28904(14) 0.0584(12) Uani ?
C(33) 0.0665(3) 0.39300(18) 0.27818(13) 0.0535(10) Uani ?
C(34) 0.1702(3) 0.29238(19) 0.20982(11) 0.0510(10) Uani ?
C(41) 0.2860(2) 0.11532(14) 0.41572(9) 0.0258(7) Uani ?
C(42) 0.3209(2) 0.04404(14) 0.43028(9) 0.0262(7) Uani ?
C(43) 0.3120(2) 0.02320(15) 0.47705(9) 0.0297(8) Uani ?
C(44) 0.2760(2) 0.07534(15) 0.50744(10) 0.0331(8) Uani ?
C(45) 0.2538(2) 0.14815(15) 0.49420(10) 0.0313(8) Uani ?
C(46) 0.2597(2) 0.16960(15) 0.44784(9) 0.0288(7) Uani ?
C(51) 0.0817(2) 0.09159(15) 0.20514(9) 0.0265(7) Uani ?
C(52) -0.0192(2) 0.12215(14) 0.19178(9) 0.0283(7) Uani ?
C(53) -0.0711(2) 0.10283(16) 0.14827(9) 0.0304(7) Uani ?
C(54) -0.0247(2) 0.05368(16) 0.11969(9) 0.0330(8) Uani ?
C(55) 0.0723(2) 0.02056(15) 0.13322(9) 0.0293(8) Uani ?
C(56) 0.1267(2) 0.03988(14) 0.17605(9) 0.0259(7) Uani ?
C(421) 0.3758(2) -0.00616(15) 0.39922(9) 0.0307(8) Uani ?
C(422) 0.3364(3) -0.07551(16) 0.38475(10) 0.0420(9) Uani ?
C(423) 0.3985(4) -0.12413(18) 0.36159(12) 0.0570(12) Uani ?
C(424) 0.4985(4) -0.1048(2) 0.35321(13) 0.0626(14) Uani ?
C(425) 0.5386(3) -0.0362(2) 0.36689(12) 0.0536(10) Uani ?
C(426) 0.4772(2) 0.01304(17) 0.38918(10) 0.0383(9) Uani ?
C(431) 0.3381(2) -0.05285(15) 0.49611(9) 0.0311(8) Uani ?
C(432) 0.4324(2) -0.08879(15) 0.49076(9) 0.0326(8) Uani ?
C(433) 0.4538(3) -0.15831(17) 0.51105(10) 0.0399(9) Uani ?
C(434) 0.3810(3) -0.19200(17) 0.53670(11) 0.0454(9) Uani ?
C(435) 0.2884(3) -0.15669(18) 0.54240(12) 0.0513(10) Uani ?
C(436) 0.2664(3) -0.08738(17) 0.52241(11) 0.0429(9) Uani ?
C(451) 0.2264(3) 0.20155(16) 0.53099(10) 0.0388(9) Uani ?
C(452) 0.2907(4) 0.2601(2) 0.54477(15) 0.0805(15) Uani ?
C(453) 0.2658(5) 0.3079(3) 0.57944(18) 0.106(2) Uani ?
C(454) 0.1761(5) 0.2984(2) 0.60017(15) 0.0852(19) Uani ?
C(455) 0.1114(4) 0.2424(3) 0.58683(16) 0.0885(19) Uani ?
C(456) 0.1360(4) 0.1927(2) 0.55203(14) 0.0710(15) Uani ?
C(461) 0.2466(2) 0.24958(15) 0.43419(10) 0.0325(8) Uani ?
C(462) 0.1546(3) 0.28861(17) 0.43917(11) 0.0430(9) Uani ?
C(463) 0.1499(3) 0.36489(18) 0.43064(13) 0.0553(10) Uani ?
C(464) 0.2373(4) 0.4018(2) 0.41795(15) 0.0661(13) Uani ?
C(465) 0.3281(3) 0.36311(19) 0.41253(14) 0.0614(14) Uani ?
C(466) 0.3325(3) 0.28732(17) 0.42045(11) 0.0420(9) Uani ?
C(521) -0.0727(2) 0.17363(15) 0.22244(10) 0.0306(8) Uani ?
C(522) -0.0973(2) 0.15059(18) 0.26595(10) 0.0385(9) Uani ?
C(523) -0.1587(2) 0.19523(19) 0.29204(12) 0.0459(10) Uani ?
C(524) -0.1945(3) 0.26290(19) 0.27489(12) 0.0485(10) Uani ?
C(525) -0.1688(3) 0.28641(18) 0.23239(12) 0.0475(10) Uani ?
C(526) -0.1078(2) 0.24277(16) 0.20605(11) 0.0383(9) Uani ?
C(531) -0.1788(3) 0.13143(17) 0.13176(10) 0.0401(9) Uani ?
C(532) -0.2660(3) 0.1126(2) 0.15448(13) 0.0524(10) Uani ?
C(533) -0.3648(3) 0.1399(3) 0.13834(16) 0.0698(14) Uani ?
C(534) -0.3765(4) 0.1864(3) 0.10103(17) 0.0868(17) Uani ?
C(535) -0.2909(4) 0.2051(3) 0.07772(14) 0.0821(16) Uani ?
C(536) -0.1914(3) 0.1773(2) 0.09297(12) 0.0591(12) Uani ?
C(551) 0.1102(2) -0.03671(16) 0.10131(10) 0.0329(8) Uani ?
C(552) 0.1166(3) -0.02112(18) 0.05450(10) 0.0443(9) Uani ?
C(553) 0.1440(3) -0.0760(2) 0.02426(12) 0.0648(13) Uani ?
C(554) 0.1640(4) -0.1469(2) 0.04035(14) 0.0730(16) Uani ?
C(555) 0.1578(3) -0.1636(2) 0.08631(13) 0.0642(12) Uani ?
C(556) 0.1313(3) -0.10865(17) 0.11667(11) 0.0447(9) Uani ?
C(561) 0.2322(2) 0.00683(15) 0.18901(9) 0.0289(8) Uani ?
C(562) 0.3141(2) 0.01845(17) 0.16095(11) 0.0413(9) Uani ?
C(563) 0.4109(3) -0.0161(2) 0.17124(14) 0.0580(12) Uani ?
C(564) 0.4267(3) -0.0627(2) 0.20883(15) 0.0582(12) Uani ?
C(565) 0.3474(3) -0.07424(17) 0.23679(13) 0.0475(10) Uani ?
C(566) 0.2499(2) -0.04000(15) 0.22698(10) 0.0345(8) Uani ?
C(901) 0.4326(7) -0.0564(5) -0.0041(4) 0.186(5) Uani ?
C(902) 0.4177(6) -0.0083(7) 0.0266(3) 0.179(4) Uani ?
C(903) 0.4835(8) 0.0473(6) 0.0317(4) 0.208(5) Uani ?
H(44) 0.2665 0.0608 0.5377 0.0430 Uiso calc
H(54) -0.0590 0.0423 0.0906 0.0430 Uiso calc
H(11A) 0.3821 0.0629 0.3007 0.0430 Uiso calc
H(11B) 0.3411 0.0888 0.2512 0.0430 Uiso calc
H(12A) 0.4150 0.2650 0.2342 0.0920 Uiso calc
H(12B) 0.4396 0.1994 0.2012 0.0920 Uiso calc
H(12C) 0.5314 0.2489 0.2242 0.0920 Uiso calc
H(13A) 0.6504 0.1241 0.2623 0.0830 Uiso calc
H(13B) 0.5674 0.0644 0.2437 0.0830 Uiso calc
H(13C) 0.6068 0.0672 0.2969 0.0830 Uiso calc
H(14A) 0.5819 0.2442 0.3299 0.0900 Uiso calc
H(14B) 0.5320 0.1828 0.3595 0.0900 Uiso calc
H(14C) 0.4634 0.2499 0.3396 0.0900 Uiso calc
H(21A) 0.0785 0.0162 0.3005 0.0380 Uiso calc
H(21B) 0.1670 -0.0017 0.3395 0.0380 Uiso calc
H(22A) 0.1171 -0.0125 0.4399 0.1180 Uiso calc
H(22B) 0.0706 -0.0789 0.4093 0.1180 Uiso calc
H(22C) -0.0008 -0.0360 0.4417 0.1180 Uiso calc
H(23A) -0.0611 0.1249 0.4192 0.0900 Uiso calc
H(23B) -0.0176 0.1637 0.3763 0.0900 Uiso calc
H(23C) 0.0598 0.1407 0.4194 0.0900 Uiso calc
H(24A) -0.1062 -0.0472 0.3320 0.0860 Uiso calc
H(24B) -0.1473 0.0347 0.3258 0.0860 Uiso calc
H(24C) -0.1608 -0.0086 0.3721 0.0860 Uiso calc
H(31A) 0.0728 0.2356 0.3086 0.0420 Uiso calc
H(31B) 0.1710 0.2577 0.3414 0.0420 Uiso calc
H(32A) 0.2947 0.3942 0.3184 0.0880 Uiso calc
H(32B) 0.3117 0.4056 0.2658 0.0880 Uiso calc
H(32C) 0.3540 0.3336 0.2919 0.0880 Uiso calc
H(33A) 0.0681 0.4075 0.3103 0.0800 Uiso calc
H(33B) -0.0012 0.3723 0.2680 0.0800 Uiso calc
H(33C) 0.0791 0.4357 0.2595 0.0800 Uiso calc
H(34A) 0.1826 0.3347 0.1908 0.0770 Uiso calc
H(34B) 0.1031 0.2709 0.1995 0.0770 Uiso calc
H(34C) 0.2246 0.2562 0.2072 0.0770 Uiso calc
H(422) 0.2686 -0.0893 0.3906 0.0550 Uiso calc
H(423) 0.3717 -0.1701 0.3518 0.0740 Uiso calc
H(424) 0.5398 -0.1380 0.3382 0.0810 Uiso calc
H(425) 0.6067 -0.0232 0.3611 0.0700 Uiso calc
H(426) 0.5038 0.0597 0.3976 0.0500 Uiso calc
H(432) 0.4817 -0.0664 0.4735 0.0420 Uiso calc
H(433) 0.5172 -0.1820 0.5073 0.0520 Uiso calc
H(434) 0.3950 -0.2384 0.5500 0.0590 Uiso calc
H(435) 0.2395 -0.1792 0.5598 0.0670 Uiso calc
H(436) 0.2031 -0.0639 0.5267 0.0560 Uiso calc
H(452) 0.3521 0.2676 0.5305 0.1050 Uiso calc
H(453) 0.3110 0.3468 0.5886 0.1380 Uiso calc
H(454) 0.1595 0.3307 0.6236 0.1110 Uiso calc
H(455) 0.0493 0.2363 0.6008 0.1150 Uiso calc
H(456) 0.0906 0.1536 0.5433 0.0930 Uiso calc
H(462) 0.0959 0.2639 0.4482 0.0560 Uiso calc
H(463) 0.0878 0.3908 0.4335 0.0720 Uiso calc
H(464) 0.2348 0.4529 0.4131 0.0860 Uiso calc
H(465) 0.3867 0.3879 0.4035 0.0790 Uiso calc
H(466) 0.3941 0.2615 0.4164 0.0550 Uiso calc
H(522) -0.0727 0.1051 0.2778 0.0500 Uiso calc
H(523) -0.1756 0.1793 0.3211 0.0600 Uiso calc
H(524) -0.2360 0.2925 0.2922 0.0630 Uiso calc
H(525) -0.1927 0.3324 0.2210 0.0620 Uiso calc
H(526) -0.0903 0.2597 0.1773 0.0500 Uiso calc
H(532) -0.2585 0.0817 0.1805 0.0680 Uiso calc
H(533) -0.4234 0.1263 0.1532 0.0910 Uiso calc
H(534) -0.4426 0.2056 0.0912 0.1130 Uiso calc
H(535) -0.2994 0.2363 0.0519 0.1070 Uiso calc
H(536) -0.1337 0.1896 0.0771 0.0770 Uiso calc
H(552) 0.1023 0.0267 0.0434 0.0580 Uiso calc
H(553) 0.1488 -0.0648 -0.0070 0.0840 Uiso calc
H(554) 0.1819 -0.1838 0.0199 0.0950 Uiso calc
H(555) 0.1712 -0.2117 0.0971 0.0830 Uiso calc
H(556) 0.1277 -0.1202 0.1479 0.0580 Uiso calc
H(562) 0.3037 0.0496 0.1352 0.0540 Uiso calc
H(563) 0.4652 -0.0076 0.1526 0.0750 Uiso calc
H(564) 0.4912 -0.0864 0.2153 0.0760 Uiso calc
H(565) 0.3587 -0.1053 0.2626 0.0610 Uiso calc
H(566) 0.1964 -0.0487 0.2461 0.0450 Uiso calc
H(901) 0.3883 -0.0974 -0.0083 0.2420 Uiso calc
H(902) 0.3619 -0.0124 0.0449 0.2330 Uiso calc
H(903) 0.4743 0.0824 0.0546 0.2710 Uiso calc
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(4) Nb O(5) 172.28(7)
O(4) Nb C(11) 88.86(9)
O(5) Nb C(11) 92.16(9)
O(4) Nb C(31) 93.66(9)
O(5) Nb C(31) 92.27(9)
C(11) Nb C(31) 122.18(11)
O(4) Nb C(21) 86.31(9)
O(5) Nb C(21) 86.44(9)
C(11) Nb C(21) 117.48(11)
C(31) Nb C(21) 120.33(11)
C(14) Si(1) C(12) 109.77(18)
C(14) Si(1) C(11) 113.27(15)
C(12) Si(1) C(11) 110.41(16)
C(14) Si(1) C(13) 108.56(17)
C(12) Si(1) C(13) 107.10(17)
C(11) Si(1) C(13) 107.51(15)
C(23) Si(2) C(22) 106.9(2)
C(23) Si(2) C(24) 109.11(17)
C(22) Si(2) C(24) 104.48(18)
C(23) Si(2) C(21) 113.15(14)
C(22) Si(2) C(21) 111.01(17)
C(24) Si(2) C(21) 111.77(15)
C(34) Si(3) C(32) 108.10(17)
C(34) Si(3) C(33) 110.75(17)
C(32) Si(3) C(33) 105.70(17)
C(34) Si(3) C(31) 110.85(14)
C(32) Si(3) C(31) 112.23(15)
C(33) Si(3) C(31) 109.09(15)
C(41) O(4) Nb 156.55(17)
C(51) O(5) Nb 169.66(17)
Si(1) C(11) Nb 133.29(15)
Si(2) C(21) Nb 128.45(14)
Si(3) C(31) Nb 128.85(15)
O(4) C(41) C(46) 118.7(2)
O(4) C(41) C(42) 119.7(2)
C(46) C(41) C(42) 121.6(2)
C(41) C(42) C(43) 118.2(2)
C(41) C(42) C(421) 121.7(2)
C(43) C(42) C(421) 119.8(2)
C(44) C(43) C(42) 118.9(2)
C(44) C(43) C(431) 117.4(2)
C(42) C(43) C(431) 123.7(2)
C(45) C(44) C(43) 122.3(3)
C(44) C(45) C(46) 119.7(2)
C(44) C(45) C(451) 117.8(3)
C(46) C(45) C(451) 122.4(2)
C(45) C(46) C(41) 118.3(2)
C(45) C(46) C(461) 120.1(2)
C(41) C(46) C(461) 121.4(2)
O(5) C(51) C(56) 120.1(2)
O(5) C(51) C(52) 119.5(2)
C(56) C(51) C(52) 120.3(2)
C(53) C(52) C(51) 119.0(2)
C(53) C(52) C(521) 118.7(2)
C(51) C(52) C(521) 122.4(2)
C(54) C(53) C(52) 120.0(3)
C(54) C(53) C(531) 117.5(2)
C(52) C(53) C(531) 122.5(2)
C(53) C(54) C(55) 121.8(3)
C(54) C(55) C(56) 119.5(2)
C(54) C(55) C(551) 117.0(2)
C(56) C(55) C(551) 123.4(3)
C(55) C(56) C(51) 119.4(2)
C(55) C(56) C(561) 118.9(2)
C(51) C(56) C(561) 121.7(2)
C(422) C(421) C(426) 118.3(3)
C(422) C(421) C(42) 123.0(3)
C(426) C(421) C(42) 118.1(3)
C(423) C(422) C(421) 120.0(3)
C(424) C(423) C(422) 120.6(3)
C(423) C(424) C(425) 120.3(3)
C(424) C(425) C(426) 119.7(4)
C(425) C(426) C(421) 121.0(3)
C(432) C(431) C(436) 118.4(3)
C(432) C(431) C(43) 123.3(3)
C(436) C(431) C(43) 118.2(3)
C(431) C(432) C(433) 120.5(3)
C(434) C(433) C(432) 120.2(3)
C(435) C(434) C(433) 119.6(3)
C(434) C(435) C(436) 120.6(3)
C(431) C(436) C(435) 120.6(3)
C(456) C(451) C(452) 118.1(3)
C(456) C(451) C(45) 120.3(3)
C(452) C(451) C(45) 121.6(3)
C(451) C(452) C(453) 121.1(4)
C(454) C(453) C(452) 120.4(5)
C(455) C(454) C(453) 119.6(4)
C(454) C(455) C(456) 120.9(4)
C(451) C(456) C(455) 120.0(4)
C(466) C(461) C(462) 118.9(3)
C(466) C(461) C(46) 118.5(3)
C(462) C(461) C(46) 122.2(3)
C(461) C(462) C(463) 120.2(3)
C(464) C(463) C(462) 120.0(3)
C(465) C(464) C(463) 119.9(3)
C(464) C(465) C(466) 120.2(4)
C(461) C(466) C(465) 120.8(3)
C(522) C(521) C(526) 118.8(3)
C(522) C(521) C(52) 120.5(3)
C(526) C(521) C(52) 120.4(3)
C(521) C(522) C(523) 120.3(3)
C(524) C(523) C(522) 120.1(3)
C(525) C(524) C(523) 119.8(3)
C(524) C(525) C(526) 120.8(3)
C(525) C(526) C(521) 120.1(3)
C(536) C(531) C(532) 119.3(3)
C(536) C(531) C(53) 119.5(3)
C(532) C(531) C(53) 121.2(3)
C(531) C(532) C(533) 119.9(4)
C(534) C(533) C(532) 120.6(4)
C(533) C(534) C(535) 120.3(4)
C(534) C(535) C(536) 119.9(4)
C(531) C(536) C(535) 120.0(4)
C(556) C(551) C(552) 118.1(3)
C(556) C(551) C(55) 120.8(3)
C(552) C(551) C(55) 120.8(3)
C(553) C(552) C(551) 120.7(3)
C(554) C(553) C(552) 120.0(3)
C(555) C(554) C(553) 120.3(3)
C(554) C(555) C(556) 119.7(4)
C(555) C(556) C(551) 121.1(3)
C(566) C(561) C(562) 118.4(3)
C(566) C(561) C(56) 121.2(3)
C(562) C(561) C(56) 120.3(2)
C(563) C(562) C(561) 120.6(3)
C(564) C(563) C(562) 120.2(3)
C(563) C(564) C(565) 119.8(3)
C(564) C(565) C(566) 120.7(3)
C(561) C(566) C(565) 120.3(3)
C(901) C(902) C(903) 117.7(9)
C(902) C(901) C(903) 119.3(9)
C(902) C(903) C(901) 122.9(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Nb O(4) 1.9264(17)
Nb O(5) 1.9321(17)
Nb C(11) 2.139(3)
Nb C(31) 2.140(3)
Nb C(21) 2.199(3)
Si(1) C(14) 1.863(4)
Si(1) C(12) 1.864(3)
Si(1) C(11) 1.870(3)
Si(1) C(13) 1.878(4)
Si(2) C(23) 1.863(4)
Si(2) C(22) 1.869(4)
Si(2) C(24) 1.875(4)
Si(2) C(21) 1.895(3)
Si(3) C(34) 1.863(3)
Si(3) C(32) 1.865(4)
Si(3) C(33) 1.866(3)
Si(3) C(31) 1.867(3)
O(4) C(41) 1.360(3)
O(5) C(51) 1.354(3)
C(41) C(46) 1.409(4)
C(41) C(42) 1.409(4)
C(42) C(43) 1.415(4)
C(42) C(421) 1.493(4)
C(43) C(44) 1.392(4)
C(43) C(431) 1.501(4)
C(44) C(45) 1.386(4)
C(45) C(46) 1.400(4)
C(45) C(451) 1.498(4)
C(46) C(461) 1.497(4)
C(51) C(56) 1.412(4)
C(51) C(52) 1.419(4)
C(52) C(53) 1.405(4)
C(52) C(521) 1.491(4)
C(53) C(54) 1.380(4)
C(53) C(531) 1.502(4)
C(54) C(55) 1.395(4)
C(55) C(56) 1.402(4)
C(55) C(551) 1.493(4)
C(56) C(561) 1.486(4)
C(421) C(422) 1.395(4)
C(421) C(426) 1.396(4)
C(422) C(423) 1.394(5)
C(423) C(424) 1.367(6)
C(424) C(425) 1.379(5)
C(425) C(426) 1.382(4)
C(431) C(432) 1.388(4)
C(431) C(436) 1.390(4)
C(432) C(433) 1.397(4)
C(433) C(434) 1.381(5)
C(434) C(435) 1.366(5)
C(435) C(436) 1.391(4)
C(451) C(456) 1.363(5)
C(451) C(452) 1.370(5)
C(452) C(453) 1.379(5)
C(453) C(454) 1.353(7)
C(454) C(455) 1.336(7)
C(455) C(456) 1.402(5)
C(461) C(466) 1.379(4)
C(461) C(462) 1.388(4)
C(462) C(463) 1.395(4)
C(463) C(464) 1.378(5)
C(464) C(465) 1.374(5)
C(465) C(466) 1.383(4)
C(521) C(522) 1.385(4)
C(521) C(526) 1.390(4)
C(522) C(523) 1.392(4)
C(523) C(524) 1.376(5)
C(524) C(525) 1.365(5)
C(525) C(526) 1.383(4)
C(531) C(536) 1.388(5)
C(531) C(532) 1.387(5)
C(532) C(533) 1.392(5)
C(533) C(534) 1.359(6)
C(534) C(535) 1.379(6)
C(535) C(536) 1.396(5)
C(551) C(556) 1.386(4)
C(551) C(552) 1.388(4)
C(552) C(553) 1.384(4)
C(553) C(554) 1.375(5)
C(554) C(555) 1.369(5)
C(555) C(556) 1.384(4)
C(561) C(566) 1.383(4)
C(561) C(562) 1.397(4)
C(562) C(563) 1.390(5)
C(563) C(564) 1.369(5)
C(564) C(565) 1.369(5)
C(565) C(566) 1.393(4)
C(902) C(901) 1.264(10)
C(902) C(903) 1.305(11)
C(901) C(903) 1.404(11)
C(903) C(901) 1.404(11)
