#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:02:14 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/25/7702581.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_7702581
loop_
_publ_author_name
'Schweiger, Scott W.'
'Tillison, Dana L.'
'Thorn, Matt G.'
'Fanwick, Phillip E.'
'Rothwell, Ian P.'
_publ_section_title
;
 The isolation and chemistry of niobium and tantalum dimethylamides
 containing mono- and di-aryloxide ancillary ligands
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2401
_journal_paper_doi               10.1039/b101723n
_journal_year                    2001
_chemical_formula_sum            'C97 H83 Cl2 N2 Nb O2'
_chemical_formula_weight         1472.57
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.4539(2)
_cell_length_b                   22.0854(4)
_cell_length_c                   11.4593(9)
_cell_measurement_reflns_used    37476
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      5
_cell_volume                     7707.4(6)
_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    Direct_methods_(SIR97,_Altomare_et_al.,_1997)
_diffrn_ambient_temperature      150
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.127
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37476
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_description       plate
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details
'Flack H. D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         12716
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0368P)²+0.0000P] where P=(Fo²+2Fc²)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                10602
_reflns_number_total             12717
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            b101723n.txt
_cod_data_source_block           DTP22
_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        7707.4(5)
_cod_original_sg_symbol_H-M      'p n a 21'
_cod_original_formula_sum        'C97 H83 Cl2 N2 Nb1 O2'
_cod_database_code               7702581
_reflns_friedl_coverage          0.9202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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 0.018322(14) 0.219880(16) 0.01443(4) 0.01958(10) Uani ?
Cl(1) -0.02664(5) 0.21897(5) -0.15698(10) 0.0292(4) Uani ?
Cl(2) 0.05359(5) 0.22733(5) 0.20004(10) 0.0273(4) Uani ?
O(1) 0.03971(11) 0.29917(12) -0.0267(2) 0.0205(9) Uani ?
O(2) -0.01237(11) 0.14973(13) 0.0686(2) 0.0204(9) Uani ?
N(31) 0.06536(14) 0.17535(17) -0.0596(3) 0.0230(12) Uani ?
N(41) -0.04038(15) 0.27499(17) 0.1039(3) 0.0233(12) Uani ?
C(11) 0.05162(18) 0.35862(19) -0.0161(4) 0.0220(14) Uani ?
C(12) 0.09395(16) 0.37138(18) 0.0299(4) 0.0193(14) Uani ?
C(13) 0.10551(17) 0.4327(2) 0.0468(4) 0.0220(15) Uani ?
C(14) 0.07596(16) 0.47769(19) 0.0190(5) 0.0260(12) Uani ?
C(15) 0.03494(17) 0.4653(2) -0.0287(4) 0.0227(14) Uani ?
C(16) 0.02222(19) 0.4050(2) -0.0469(4) 0.0213(14) Uani ?
C(21) -0.04901(17) 0.11475(19) 0.0850(4) 0.0177(14) Uani ?
C(22) -0.07198(16) 0.11765(19) 0.1915(4) 0.0190(12) Uani ?
C(23) -0.11171(17) 0.0863(2) 0.2024(4) 0.0210(12) Uani ?
C(24) -0.12757(18) 0.0529(2) 0.1086(4) 0.0237(15) Uani ?
C(25) -0.10393(15) 0.04699(17) 0.0047(4) 0.0180(12) Uani ?
C(26) -0.06415(17) 0.07751(18) -0.0094(3) 0.0183(14) Uani ?
C(31) 0.08794(18) 0.1234(2) -0.0058(5) 0.0337(17) Uani ?
C(32) 0.0834(2) 0.1895(2) -0.1756(4) 0.0353(17) Uani ?
C(42) -0.03231(19) 0.3174(2) 0.1858(4) 0.0290(17) Uani ?
C(43) -0.0644(2) 0.3499(2) 0.2428(5) 0.0350(19) Uani ?
C(44) -0.1071(2) 0.3398(2) 0.2141(5) 0.0413(19) Uani ?
C(45) -0.1172(2) 0.2973(2) 0.1285(5) 0.0357(18) Uani ?
C(46) -0.08284(19) 0.2659(2) 0.0765(4) 0.0320(17) Uani ?
C(121) 0.12616(17) 0.3225(2) 0.0622(4) 0.0223(15) Uani ?
C(122) 0.14301(19) 0.2849(2) -0.0216(5) 0.0370(17) Uani ?
C(123) 0.17506(18) 0.2422(2) 0.0085(8) 0.0453(19) Uani ?
C(124) 0.1889(2) 0.2374(3) 0.1198(7) 0.052(2) Uani ?
C(125) 0.1723(2) 0.2741(3) 0.2057(6) 0.049(2) Uani ?
C(126) 0.14080(18) 0.3173(2) 0.1766(5) 0.0317(17) Uani ?
C(131) 0.14988(19) 0.4507(2) 0.0906(4) 0.0253(16) Uani ?
C(132) 0.18815(19) 0.4342(2) 0.0353(5) 0.0323(17) Uani ?
C(133) 0.2291(2) 0.4537(2) 0.0734(5) 0.0440(18) Uani ?
C(134) 0.2316(2) 0.4906(2) 0.1727(6) 0.0447(18) Uani ?
C(135) 0.1935(2) 0.5066(2) 0.2298(5) 0.0407(18) Uani ?
C(136) 0.15332(19) 0.4876(2) 0.1900(5) 0.0330(17) Uani ?
C(151) 0.00687(17) 0.5187(2) -0.0589(4) 0.0243(15) Uani ?
C(152) 0.00425(16) 0.56720(18) 0.0186(5) 0.0300(12) Uani ?
C(153) -0.0194(2) 0.6188(2) -0.0092(4) 0.0400(18) Uani ?
C(154) -0.04090(19) 0.6236(2) -0.1148(4) 0.0333(17) Uani ?
C(155) -0.03837(19) 0.5763(2) -0.1924(4) 0.0327(17) Uani ?
C(156) -0.01478(19) 0.5248(2) -0.1661(4) 0.0297(17) Uani ?
C(161) -0.0216(2) 0.3897(2) -0.0990(4) 0.0253(17) Uani ?
C(162) -0.06002(19) 0.4085(2) -0.0455(4) 0.0303(17) Uani ?
C(163) -0.1002(2) 0.3984(2) -0.0985(5) 0.0410(18) Uani ?
C(164) -0.1028(2) 0.3699(2) -0.2055(5) 0.042(2) Uani ?
C(165) -0.0646(2) 0.3504(2) -0.2595(5) 0.040(2) Uani ?
C(166) -0.0238(2) 0.3608(2) -0.2053(4) 0.0307(17) Uani ?
C(221) -0.05316(17) 0.1511(2) 0.2923(4) 0.0193(14) Uani ?
C(222) -0.07628(18) 0.1971(2) 0.3481(4) 0.0270(17) Uani ?
C(223) -0.0600(2) 0.2240(2) 0.4484(4) 0.0340(17) Uani ?
C(224) -0.0207(2) 0.2053(2) 0.4955(4) 0.0333(17) Uani ?
C(225) 0.0026(2) 0.1605(2) 0.4398(4) 0.0303(17) Uani ?
C(226) -0.01299(18) 0.1339(2) 0.3390(4) 0.0243(16) Uani ?
C(231) -0.13864(19) 0.0858(2) 0.3125(4) 0.0247(17) Uani ?
C(232) -0.1828(2) 0.0996(2) 0.3088(4) 0.0333(17) Uani ?
C(233) -0.2085(2) 0.0955(2) 0.4089(5) 0.043(2) Uani ?
C(234) -0.1896(2) 0.0772(2) 0.5123(6) 0.0490(19) Uani ?
C(235) -0.1458(2) 0.0626(2) 0.5171(6) 0.0460(19) Uani ?
C(236) -0.1205(2) 0.0674(2) 0.4188(4) 0.0303(17) Uani ?
C(251) -0.12249(18) 0.0055(2) -0.0858(4) 0.0223(15) Uani ?
C(252) -0.16420(19) 0.0148(2) -0.1303(4) 0.0287(17) Uani ?
C(253) -0.1823(2) -0.0250(2) -0.2107(5) 0.0367(17) Uani ?
C(254) -0.1586(2) -0.0744(2) -0.2473(4) 0.0363(19) Uani ?
C(255) -0.1174(2) -0.0848(2) -0.2061(4) 0.0337(17) Uani ?
C(256) -0.0988(2) -0.0448(2) -0.1249(4) 0.0310(17) Uani ?
C(261) -0.03728(18) 0.06810(19) -0.1179(4) 0.0207(16) Uani ?
C(262) 0.00477(19) 0.0454(2) -0.1113(4) 0.0247(17) Uani ?
C(263) 0.02862(19) 0.0338(2) -0.2124(4) 0.0330(17) Uani ?
C(264) 0.0101(2) 0.0451(2) -0.3203(4) 0.0347(17) Uani ?
C(265) -0.03217(19) 0.0684(2) -0.3272(4) 0.0293(17) Uani ?
C(266) -0.05594(19) 0.0789(2) -0.2271(4) 0.0250(17) Uani ?
C(901) 0.7701(3) 0.3806(3) 0.9779(7) 0.071(3) Uani ?
C(902) 0.7344(3) 0.4184(3) 0.9824(7) 0.074(3) Uani ?
C(903) 0.7054(3) 0.4196(3) 0.8880(8) 0.074(3) Uani ?
C(904) 0.7128(3) 0.3823(3) 0.7945(7) 0.070(3) Uani ?
C(905) 0.7477(3) 0.3439(3) 0.7926(7) 0.069(3) Uani ?
C(906) 0.7763(3) 0.3425(3) 0.8864(8) 0.076(3) Uani ?
C(911) 0.3288(2) 0.1918(3) 0.5133(7) 0.061(2) Uani ?
C(912) 0.3134(2) 0.1336(3) 0.5062(7) 0.065(2) Uani ?
C(913) 0.2860(3) 0.1173(3) 0.4200(6) 0.065(3) Uani ?
C(914) 0.2733(3) 0.1586(4) 0.3376(6) 0.070(3) Uani ?
C(915) 0.2883(2) 0.2178(4) 0.3458(7) 0.069(2) Uani ?
C(916) 0.3163(2) 0.2332(3) 0.4342(6) 0.055(2) Uani ?
C(921) 0.2593(3) 0.3214(3) 0.8391(7) 0.059(2) Uani ?
C(922) 0.2780(2) 0.3210(2) 0.9475(6) 0.047(2) Uani ?
C(923) 0.3230(2) 0.3193(2) 0.9593(5) 0.045(2) Uani ?
C(924) 0.3491(2) 0.3166(2) 0.8595(6) 0.045(2) Uani ?
C(925) 0.3306(2) 0.3162(3) 0.7521(6) 0.052(2) Uani ?
C(926) 0.2853(2) 0.3185(3) 0.7393(6) 0.055(2) Uani ?
C(931) 0.1940(3) 0.2437(5) 0.5499(8) 0.100(4) Uani ?
C(932) 0.1698(3) 0.1961(4) 0.5155(9) 0.095(3) Uani ?
C(933) 0.1252(3) 0.2001(3) 0.5122(9) 0.082(3) Uani ?
C(934) 0.1048(3) 0.2505(3) 0.5477(7) 0.079(3) Uani ?
C(935) 0.1285(3) 0.2975(3) 0.5861(8) 0.082(3) Uani ?
C(936) 0.1738(4) 0.2947(4) 0.5857(9) 0.107(4) Uani ?
C(941) 0.1115(3) 0.4807(4) 0.6907(10) 0.084(4) Uani ?
C(942) 0.1158(5) 0.4657(3) 0.5807(11) 0.098(4) Uani ?
C(943) 0.1552(6) 0.4598(4) 0.5306(8) 0.106(5) Uani ?
C(944) 0.1920(4) 0.4682(4) 0.5994(14) 0.117(5) Uani ?
C(945) 0.1862(4) 0.4826(5) 0.7115(11) 0.123(5) Uani ?
C(946) 0.1459(4) 0.4888(4) 0.7548(7) 0.093(4) Uani ?
H(14) 0.0837 0.5178 0.0327 0.0340 Uiso calc
H(24) -0.1547 0.0339 0.1152 0.0310 Uiso calc
H(42) -0.0032 0.3251 0.2050 0.0380 Uiso calc
H(43) -0.0570 0.3781 0.2997 0.0460 Uiso calc
H(44) -0.1294 0.3611 0.2513 0.0540 Uiso calc
H(45) -0.1461 0.2901 0.1067 0.0460 Uiso calc
H(46) -0.0895 0.2372 0.0200 0.0420 Uiso calc
H(122) 0.1332 0.2877 -0.0982 0.0480 Uiso calc
H(123) 0.1869 0.2170 -0.0484 0.0590 Uiso calc
H(124) 0.2100 0.2086 0.1387 0.0680 Uiso calc
H(125) 0.1820 0.2702 0.2823 0.0640 Uiso calc
H(126) 0.1295 0.3428 0.2338 0.0410 Uiso calc
H(132) 0.1866 0.4091 -0.0297 0.0420 Uiso calc
H(133) 0.2544 0.4424 0.0337 0.0570 Uiso calc
H(134) 0.2586 0.5040 0.1998 0.0580 Uiso calc
H(135) 0.1951 0.5307 0.2962 0.0530 Uiso calc
H(136) 0.1280 0.4992 0.2294 0.0430 Uiso calc
H(152) 0.0186 0.5649 0.0900 0.0390 Uiso calc
H(153) -0.0208 0.6507 0.0437 0.0520 Uiso calc
H(154) -0.0569 0.6582 -0.1331 0.0430 Uiso calc
H(155) -0.0528 0.5791 -0.2636 0.0430 Uiso calc
H(156) -0.0132 0.4935 -0.2203 0.0390 Uiso calc
H(162) -0.0588 0.4279 0.0263 0.0390 Uiso calc
H(163) -0.1258 0.4109 -0.0616 0.0530 Uiso calc
H(164) -0.1299 0.3639 -0.2410 0.0550 Uiso calc
H(165) -0.0658 0.3305 -0.3309 0.0520 Uiso calc
H(166) 0.0018 0.3480 -0.2416 0.0400 Uiso calc
H(222) -0.1030 0.2099 0.3178 0.0350 Uiso calc
H(223) -0.0758 0.2548 0.4842 0.0440 Uiso calc
H(224) -0.0100 0.2227 0.5637 0.0440 Uiso calc
H(225) 0.0293 0.1478 0.4705 0.0400 Uiso calc
H(226) 0.0036 0.1042 0.3020 0.0320 Uiso calc
H(232) -0.1955 0.1117 0.2389 0.0430 Uiso calc
H(233) -0.2382 0.1051 0.4060 0.0560 Uiso calc
H(234) -0.2066 0.0748 0.5794 0.0640 Uiso calc
H(235) -0.1334 0.0494 0.5867 0.0600 Uiso calc
H(236) -0.0907 0.0583 0.4228 0.0390 Uiso calc
H(252) -0.1803 0.0483 -0.1060 0.0370 Uiso calc
H(253) -0.2104 -0.0182 -0.2397 0.0480 Uiso calc
H(254) -0.1709 -0.1011 -0.3009 0.0470 Uiso calc
H(255) -0.1016 -0.1183 -0.2317 0.0440 Uiso calc
H(256) -0.0706 -0.0517 -0.0969 0.0410 Uiso calc
H(262) 0.0173 0.0378 -0.0389 0.0320 Uiso calc
H(263) 0.0570 0.0184 -0.2074 0.0430 Uiso calc
H(264) 0.0259 0.0371 -0.3880 0.0450 Uiso calc
H(265) -0.0444 0.0770 -0.3996 0.0380 Uiso calc
H(266) -0.0846 0.0933 -0.2323 0.0320 Uiso calc
H(31A) 0.0939 0.0933 -0.0642 0.0440 Uiso calc
H(31B) 0.0696 0.1062 0.0537 0.0440 Uiso calc
H(31C) 0.1151 0.1367 0.0282 0.0440 Uiso calc
H(32A) 0.1147 0.1838 -0.1747 0.0460 Uiso calc
H(32B) 0.0769 0.2308 -0.1950 0.0460 Uiso calc
H(32C) 0.0706 0.1631 -0.2326 0.0460 Uiso calc
H(901) 0.7904 0.3810 1.0384 0.0930 Uiso calc
H(902) 0.7296 0.4429 1.0471 0.0970 Uiso calc
H(903) 0.6813 0.4455 0.8886 0.0960 Uiso calc
H(904) 0.6936 0.3832 0.7314 0.0910 Uiso calc
H(905) 0.7523 0.3188 0.7287 0.0890 Uiso calc
H(906) 0.7997 0.3154 0.8867 0.0990 Uiso calc
H(911) 0.3480 0.2026 0.5728 0.0790 Uiso calc
H(912) 0.3220 0.1051 0.5615 0.0850 Uiso calc
H(913) 0.2757 0.0777 0.4162 0.0840 Uiso calc
H(914) 0.2548 0.1471 0.2770 0.0920 Uiso calc
H(915) 0.2794 0.2467 0.2918 0.0900 Uiso calc
H(916) 0.3267 0.2727 0.4396 0.0720 Uiso calc
H(921) 0.2289 0.3236 0.8319 0.0770 Uiso calc
H(922) 0.2603 0.3219 1.0135 0.0610 Uiso calc
H(923) 0.3358 0.3200 1.0329 0.0580 Uiso calc
H(924) 0.3795 0.3150 0.8668 0.0590 Uiso calc
H(925) 0.3484 0.3144 0.6864 0.0680 Uiso calc
H(926) 0.2726 0.3182 0.6657 0.0710 Uiso calc
H(931) 0.2245 0.2414 0.5491 0.1300 Uiso calc
H(932) 0.1836 0.1602 0.4939 0.1230 Uiso calc
H(933) 0.1087 0.1675 0.4851 0.1070 Uiso calc
H(934) 0.0744 0.2529 0.5457 0.1020 Uiso calc
H(935) 0.1144 0.3321 0.6132 0.1070 Uiso calc
H(936) 0.1903 0.3279 0.6099 0.1390 Uiso calc
H(941) 0.0837 0.4855 0.7227 0.1090 Uiso calc
H(942) 0.0907 0.4590 0.5363 0.1270 Uiso calc
H(943) 0.1578 0.4503 0.4519 0.1380 Uiso calc
H(944) 0.2200 0.4640 0.5685 0.1520 Uiso calc
H(945) 0.2104 0.4884 0.7595 0.1600 Uiso calc
H(946) 0.1424 0.4991 0.8328 0.1210 Uiso calc
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(2) Nb O(1) 168.69(14)
O(2) Nb N(31) 95.37(15)
O(1) Nb N(31) 95.94(15)
O(2) Nb Cl(2) 89.20(10)
O(1) Nb Cl(2) 90.22(9)
N(31) Nb Cl(2) 95.36(12)
O(2) Nb N(41) 84.65(13)
O(1) Nb N(41) 84.04(13)
N(31) Nb N(41) 179.31(16)
Cl(2) Nb N(41) 85.33(10)
O(2) Nb Cl(1) 88.88(10)
O(1) Nb Cl(1) 89.99(9)
N(31) Nb Cl(1) 93.36(12)
Cl(2) Nb Cl(1) 171.21(5)
N(41) Nb Cl(1) 85.95(11)
C(11) O(1) Nb 160.1(3)
C(21) O(2) Nb 154.0(3)
C(31) N(31) C(32) 111.7(4)
C(31) N(31) Nb 123.9(3)
C(32) N(31) Nb 124.5(3)
C(46) N(41) C(42) 116.2(5)
C(46) N(41) Nb 122.8(3)
C(42) N(41) Nb 121.0(4)
O(1) C(11) C(16) 120.5(5)
O(1) C(11) C(12) 117.7(4)
C(16) C(11) C(12) 121.8(4)
C(13) C(12) C(11) 117.9(4)
C(13) C(12) C(121) 119.4(4)
C(11) C(12) C(121) 122.7(4)
C(14) C(13) C(12) 119.8(5)
C(14) C(13) C(131) 118.4(4)
C(12) C(13) C(131) 121.8(4)
C(13) C(14) C(15) 122.4(4)
C(14) C(15) C(16) 119.5(4)
C(14) C(15) C(151) 116.7(4)
C(16) C(15) C(151) 123.8(5)
C(15) C(16) C(11) 118.6(5)
C(15) C(16) C(161) 121.2(4)
C(11) C(16) C(161) 120.3(4)
O(2) C(21) C(22) 119.9(4)
O(2) C(21) C(26) 118.7(4)
C(22) C(21) C(26) 121.3(4)
C(23) C(22) C(21) 119.0(4)
C(23) C(22) C(221) 120.6(4)
C(21) C(22) C(221) 120.4(4)
C(24) C(23) C(22) 119.6(4)
C(24) C(23) C(231) 117.1(4)
C(22) C(23) C(231) 123.3(4)
C(23) C(24) C(25) 122.0(5)
C(26) C(25) C(24) 120.1(4)
C(26) C(25) C(251) 122.9(4)
C(24) C(25) C(251) 117.0(4)
C(25) C(26) C(21) 117.9(4)
C(25) C(26) C(261) 120.1(4)
C(21) C(26) C(261) 121.9(4)
N(41) C(42) C(43) 124.3(5)
C(44) C(43) C(42) 118.5(5)
C(43) C(44) C(45) 119.4(6)
C(46) C(45) C(44) 118.2(6)
N(41) C(46) C(45) 123.3(5)
C(122) C(121) C(126) 119.5(5)
C(122) C(121) C(12) 120.4(4)
C(126) C(121) C(12) 120.0(5)
C(121) C(122) C(123) 119.7(5)
C(124) C(123) C(122) 120.3(6)
C(123) C(124) C(125) 121.3(6)
C(124) C(125) C(126) 119.0(6)
C(121) C(126) C(125) 120.2(5)
C(132) C(131) C(136) 117.7(5)
C(132) C(131) C(13) 122.7(5)
C(136) C(131) C(13) 119.6(5)
C(131) C(132) C(133) 122.2(5)
C(132) C(133) C(134) 118.9(6)
C(135) C(134) C(133) 119.3(6)
C(136) C(135) C(134) 120.9(6)
C(135) C(136) C(131) 120.9(6)
C(152) C(151) C(156) 117.4(4)
C(152) C(151) C(15) 119.3(4)
C(156) C(151) C(15) 123.1(4)
C(153) C(152) C(151) 121.0(5)
C(154) C(153) C(152) 120.7(5)
C(155) C(154) C(153) 119.0(5)
C(154) C(155) C(156) 121.0(5)
C(155) C(156) C(151) 121.0(5)
C(166) C(161) C(162) 119.2(5)
C(166) C(161) C(16) 120.1(5)
C(162) C(161) C(16) 120.5(4)
C(163) C(162) C(161) 120.3(5)
C(164) C(163) C(162) 121.0(6)
C(163) C(164) C(165) 119.2(6)
C(164) C(165) C(166) 119.5(6)
C(161) C(166) C(165) 120.8(6)
C(226) C(221) C(222) 117.9(4)
C(226) C(221) C(22) 120.3(4)
C(222) C(221) C(22) 121.6(5)
C(223) C(222) C(221) 120.9(5)
C(224) C(223) C(222) 120.6(5)
C(225) C(224) C(223) 118.8(5)
C(224) C(225) C(226) 121.1(5)
C(225) C(226) C(221) 120.7(5)
C(232) C(231) C(236) 118.4(5)
C(232) C(231) C(23) 120.2(4)
C(236) C(231) C(23) 121.2(5)
C(231) C(232) C(233) 120.5(5)
C(234) C(233) C(232) 119.6(6)
C(235) C(234) C(233) 120.6(6)
C(236) C(235) C(234) 119.7(6)
C(235) C(236) C(231) 121.2(6)
C(252) C(251) C(256) 118.3(5)
C(252) C(251) C(25) 120.7(4)
C(256) C(251) C(25) 120.9(5)
C(251) C(252) C(253) 121.1(5)
C(254) C(253) C(252) 119.7(6)
C(255) C(254) C(253) 120.9(5)
C(254) C(255) C(256) 119.8(5)
C(251) C(256) C(255) 120.3(6)
C(262) C(261) C(266) 119.4(5)
C(262) C(261) C(26) 120.7(4)
C(266) C(261) C(26) 119.8(5)
C(261) C(262) C(263) 120.4(5)
C(264) C(263) C(262) 119.9(5)
C(263) C(264) C(265) 119.8(5)
C(266) C(265) C(264) 120.1(5)
C(265) C(266) C(261) 120.4(5)
C(906) C(901) C(902) 121.0(8)
C(901) C(902) C(903) 118.9(7)
C(904) C(903) C(902) 119.4(8)
C(905) C(904) C(903) 121.0(8)
C(904) C(905) C(906) 119.6(7)
C(901) C(906) C(905) 120.0(8)
C(916) C(911) C(912) 120.0(7)
C(913) C(912) C(911) 120.5(7)
C(912) C(913) C(914) 120.4(7)
C(913) C(914) C(915) 119.2(7)
C(916) C(915) C(914) 119.3(7)
C(911) C(916) C(915) 120.6(7)
C(922) C(921) C(926) 120.6(7)
C(921) C(922) C(923) 120.3(6)
C(922) C(923) C(924) 119.2(6)
C(925) C(924) C(923) 120.6(6)
C(924) C(925) C(926) 120.6(6)
C(925) C(926) C(921) 118.7(6)
C(932) C(931) C(936) 119.5(10)
C(931) C(932) C(933) 120.3(8)
C(934) C(933) C(932) 120.6(7)
C(933) C(934) C(935) 119.7(8)
C(934) C(935) C(936) 120.2(8)
C(931) C(936) C(935) 119.6(9)
C(946) C(941) C(942) 120.1(10)
C(941) C(942) C(943) 121.9(11)
C(942) C(943) C(944) 117.9(9)
C(945) C(944) C(943) 118.3(10)
C(946) C(945) C(944) 120.3(10)
C(941) C(946) C(945) 121.5(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Nb O(2) 1.913(3)
Nb O(1) 1.926(3)
Nb N(31) 1.935(4)
Nb Cl(2) 2.3914(12)
Nb N(41) 2.395(4)
Nb Cl(1) 2.3971(12)
O(1) C(11) 1.367(5)
O(2) C(21) 1.370(6)
N(31) C(31) 1.473(6)
N(31) C(32) 1.474(6)
N(41) C(46) 1.347(7)
N(41) C(42) 1.348(6)
C(11) C(16) 1.405(7)
C(11) C(12) 1.421(7)
C(12) C(13) 1.411(6)
C(12) C(121) 1.505(6)
C(13) C(14) 1.379(6)
C(13) C(131) 1.496(7)
C(14) C(15) 1.392(7)
C(15) C(16) 1.404(6)
C(15) C(151) 1.497(6)
C(16) C(161) 1.500(7)
C(21) C(22) 1.410(6)
C(21) C(26) 1.436(6)
C(22) C(23) 1.400(6)
C(22) C(221) 1.487(6)
C(23) C(24) 1.391(6)
C(23) C(231) 1.507(7)
C(24) C(25) 1.399(7)
C(25) C(26) 1.396(6)
C(25) C(251) 1.497(6)
C(26) C(261) 1.505(6)
C(42) C(43) 1.378(7)
C(43) C(44) 1.363(8)
C(44) C(45) 1.392(7)
C(45) C(46) 1.389(7)
C(121) C(122) 1.370(7)
C(121) C(126) 1.391(7)
C(122) C(123) 1.401(7)
C(123) C(124) 1.349(10)
C(124) C(125) 1.373(8)
C(125) C(126) 1.394(8)
C(131) C(132) 1.377(7)
C(131) C(136) 1.405(7)
C(132) C(133) 1.391(8)
C(133) C(134) 1.403(8)
C(134) C(135) 1.379(8)
C(135) C(136) 1.373(8)
C(151) C(152) 1.393(7)
C(151) C(156) 1.402(7)
C(152) C(153) 1.386(6)
C(153) C(154) 1.382(7)
C(154) C(155) 1.373(7)
C(155) C(156) 1.380(7)
C(161) C(166) 1.378(7)
C(161) C(162) 1.387(8)
C(162) C(163) 1.385(8)
C(163) C(164) 1.381(8)
C(164) C(165) 1.389(8)
C(165) C(166) 1.407(8)
C(221) C(226) 1.389(7)
C(221) C(222) 1.392(6)
C(222) C(223) 1.387(7)
C(223) C(224) 1.378(8)
C(224) C(225) 1.376(7)
C(225) C(226) 1.381(7)
C(231) C(232) 1.380(7)
C(231) C(236) 1.399(7)
C(232) C(233) 1.392(7)
C(233) C(234) 1.380(9)
C(234) C(235) 1.374(8)
C(235) C(236) 1.370(8)
C(251) C(252) 1.385(7)
C(251) C(256) 1.397(7)
C(252) C(253) 1.388(7)
C(253) C(254) 1.375(8)
C(254) C(255) 1.360(8)
C(255) C(256) 1.405(7)
C(261) C(262) 1.378(7)
C(261) C(266) 1.397(7)
C(262) C(263) 1.393(7)
C(263) C(264) 1.384(7)
C(264) C(265) 1.389(8)
C(265) C(266) 1.378(7)
C(901) C(906) 1.358(10)
C(901) C(902) 1.372(10)
C(902) C(903) 1.399(11)
C(903) C(904) 1.371(10)
C(904) C(905) 1.360(11)
C(905) C(906) 1.385(11)
C(911) C(916) 1.343(9)
C(911) C(912) 1.371(8)
C(912) C(913) 1.343(9)
C(913) C(914) 1.370(9)
C(914) C(915) 1.387(9)
C(915) C(916) 1.369(10)
C(921) C(922) 1.369(9)
C(921) C(926) 1.394(9)
C(922) C(923) 1.377(9)
C(923) C(924) 1.397(8)
C(924) C(925) 1.355(8)
C(925) C(926) 1.390(9)
C(931) C(932) 1.343(11)
C(931) C(936) 1.349(12)
C(932) C(933) 1.365(11)
C(933) C(934) 1.336(9)
C(934) C(935) 1.338(10)
C(935) C(936) 1.382(12)
C(941) C(946) 1.292(12)
C(941) C(942) 1.311(12)
C(942) C(943) 1.338(15)
C(943) C(944) 1.385(15)
C(944) C(945) 1.336(14)
C(945) C(946) 1.333(13)
