#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/36/4113620.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_4113620
loop_
_publ_author_name
'Joshua S. Figueroa'
'Christopher C. Cummins'
_publ_section_title
;
 The Niobaziridine-Hydride Functional Group: Synthesis and Divergent
 Reactivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4020
_journal_page_last               4021
_journal_paper_doi               10.1021/ja028446y
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C75 H117 Mo N6 Nb O0.5 P Si'
_chemical_formula_weight         1358.66
_chemical_name_common            (Ar[Np]N)3Nb(mu-P)Mo(N[iPr]Ar)3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                84.99(3)
_cell_angle_beta                 88.69(4)
_cell_angle_gamma                61.05(5)
_cell_formula_units_Z            2
_cell_length_a                   12.011(5)
_cell_length_b                   12.111(8)
_cell_length_c                   29.970(12)
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.36
_cell_volume                     3799(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '/w 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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            33539
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.6204
_exptl_absorpt_correction_T_min  0.3890
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       rod
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         17174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0392
_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)+(0.0485P)²+2.2371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                14368
_reflns_number_total             17174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028446ysi20030122_052029_6.cif
_cod_data_source_block           jsf11t
_cod_original_cell_volume        3799(3)
_cod_original_formula_sum        'C75 H117 Mo N6 Nb O0.50 P Si'
_cod_database_code               4113620
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.294559(17) 0.528591(17) 0.144719(6) 0.01942(5) Uani 1 1 d .
Nb1 Nb 0.288530(19) 0.432222(17) 0.294312(6) 0.02024(6) Uani 1 1 d .
P1 P 0.29965(6) 0.46344(6) 0.218090(19) 0.02410(12) Uani 1 1 d .
N1 N 0.21465(18) 0.31304(17) 0.30046(6) 0.0237(4) Uani 1 1 d .
O1 O 0.0394(6) 0.0058(8) 0.4891(3) 0.124(3) Uani 0.50 1 d P
Si1 Si -0.11193(15) 0.11912(12) 0.47384(4) 0.0894(4) Uani 1 1 d .
N2 N 0.18444(19) 0.59803(18) 0.32235(6) 0.0266(4) Uani 1 1 d .
N3 N 0.47664(18) 0.33639(18) 0.31019(6) 0.0261(4) Uani 1 1 d .
N4 N 0.29738(18) 0.39385(17) 0.11275(6) 0.0238(4) Uani 1 1 d .
N5 N 0.44650(18) 0.54947(19) 0.13325(6) 0.0267(4) Uani 1 1 d .
N6 N 0.15930(17) 0.70037(17) 0.13577(6) 0.0215(4) Uani 1 1 d .
C11 C 0.2191(2) 0.2681(2) 0.34669(8) 0.0254(5) Uani 1 1 d .
C12 C 0.3089(2) 0.1457(2) 0.36354(8) 0.0297(5) Uani 1 1 d .
H12A H 0.3633 0.0871 0.3434 0.036 Uiso 1 1 calc R
C13 C 0.3201(3) 0.1084(2) 0.40919(9) 0.0337(6) Uani 1 1 d .
C14 C 0.2384(3) 0.1934(3) 0.43810(9) 0.0387(6) Uani 1 1 d .
H14A H 0.2450 0.1683 0.4693 0.046 Uiso 1 1 calc R
C15 C 0.1472(3) 0.3144(3) 0.42252(9) 0.0373(6) Uani 1 1 d .
C16 C 0.1383(2) 0.3508(2) 0.37665(8) 0.0314(5) Uani 1 1 d .
H16A H 0.0759 0.4338 0.3658 0.038 Uiso 1 1 calc R
C17 C 0.2022(2) 0.2346(2) 0.26818(8) 0.0284(5) Uani 1 1 d .
H17A H 0.2411 0.1462 0.2819 0.034 Uiso 1 1 calc R
H17B H 0.2519 0.2353 0.2414 0.034 Uiso 1 1 calc R
C18 C 0.0650(3) 0.2751(3) 0.25260(9) 0.0353(6) Uani 1 1 d .
C19 C 0.0699(3) 0.1720(3) 0.22542(10) 0.0427(7) Uani 1 1 d .
H19A H -0.0163 0.1956 0.2152 0.064 Uiso 1 1 calc R
H19B H 0.1053 0.0916 0.2442 0.064 Uiso 1 1 calc R
H19C H 0.1239 0.1627 0.1994 0.064 Uiso 1 1 calc R
C21 C 0.0522(2) 0.6476(2) 0.32773(8) 0.0276(5) Uani 1 1 d .
C22 C -0.0073(3) 0.6834(2) 0.36874(9) 0.0336(6) Uani 1 1 d .
H22A H 0.0416 0.6793 0.3939 0.040 Uiso 1 1 calc R
C23 C -0.1363(3) 0.7247(2) 0.37325(10) 0.0386(6) Uani 1 1 d .
C24 C -0.2075(3) 0.7306(3) 0.33643(11) 0.0433(7) Uani 1 1 d .
H24A H -0.2957 0.7580 0.3395 0.052 Uiso 1 1 calc R
C25 C -0.1522(3) 0.6973(2) 0.29518(10) 0.0396(6) Uani 1 1 d .
C26 C -0.0231(2) 0.6564(2) 0.29119(9) 0.0313(5) Uani 1 1 d .
H26A H 0.0151 0.6338 0.2630 0.038 Uiso 1 1 calc R
C27 C 0.2475(2) 0.6514(2) 0.34787(8) 0.0300(5) Uani 1 1 d .
H27A H 0.3392 0.5888 0.3509 0.036 Uiso 1 1 calc R
H27B H 0.2127 0.6623 0.3784 0.036 Uiso 1 1 calc R
C28 C 0.2349(3) 0.7790(2) 0.32820(9) 0.0341(6) Uani 1 1 d .
C29 C 0.3015(4) 0.8172(3) 0.36169(12) 0.0574(9) Uani 1 1 d .
H29A H 0.2963 0.8982 0.3506 0.086 Uiso 1 1 calc R
H29B H 0.3911 0.7520 0.3653 0.086 Uiso 1 1 calc R
H29C H 0.2600 0.8260 0.3907 0.086 Uiso 1 1 calc R
C31 C 0.5047(2) 0.3650(2) 0.35201(8) 0.0272(5) Uani 1 1 d .
C32 C 0.5820(3) 0.4215(2) 0.35545(9) 0.0358(6) Uani 1 1 d .
H32A H 0.6251 0.4318 0.3298 0.043 Uiso 1 1 calc R
C33 C 0.5965(3) 0.4622(3) 0.39538(10) 0.0419(7) Uani 1 1 d .
C34 C 0.5332(3) 0.4471(3) 0.43262(10) 0.0479(7) Uani 1 1 d .
H34A H 0.5418 0.4764 0.4601 0.058 Uiso 1 1 calc R
C35 C 0.4578(3) 0.3904(3) 0.43076(9) 0.0434(7) Uani 1 1 d .
C36 C 0.4459(2) 0.3477(2) 0.39047(8) 0.0314(5) Uani 1 1 d .
H36A H 0.3966 0.3060 0.3892 0.038 Uiso 1 1 calc R
C37 C 0.5854(2) 0.2716(2) 0.28078(8) 0.0321(5) Uani 1 1 d .
H37A H 0.6483 0.3001 0.2860 0.039 Uiso 1 1 calc R
H37B H 0.5550 0.2985 0.2492 0.039 Uiso 1 1 calc R
C38 C 0.6531(2) 0.1263(2) 0.28723(8) 0.0330(5) Uani 1 1 d .
C39 C 0.7655(3) 0.0766(3) 0.25579(12) 0.0553(8) Uani 1 1 d .
H39A H 0.8106 -0.0162 0.2592 0.083 Uiso 1 1 calc R
H39B H 0.8237 0.1079 0.2632 0.083 Uiso 1 1 calc R
H39C H 0.7344 0.1061 0.2248 0.083 Uiso 1 1 calc R
C41 C 0.3920(2) 0.2651(2) 0.12526(8) 0.0255(5) Uani 1 1 d .
C42 C 0.5179(2) 0.2241(2) 0.11416(8) 0.0296(5) Uani 1 1 d .
H42A H 0.5398 0.2817 0.0980 0.036 Uiso 1 1 calc R
C43 C 0.6126(2) 0.1010(2) 0.12604(8) 0.0321(5) Uani 1 1 d .
C44 C 0.5782(3) 0.0181(2) 0.14884(9) 0.0360(6) Uani 1 1 d .
H44A H 0.6420 -0.0667 0.1567 0.043 Uiso 1 1 calc R
C45 C 0.4532(3) 0.0555(2) 0.16052(9) 0.0337(6) Uani 1 1 d .
C46 C 0.3602(2) 0.1799(2) 0.14878(8) 0.0299(5) Uani 1 1 d .
H46A H 0.2745 0.2071 0.1568 0.036 Uiso 1 1 calc R
C47 C 0.2190(2) 0.4152(2) 0.07206(8) 0.0313(5) Uani 1 1 d .
H47A H 0.1764 0.5080 0.0625 0.038 Uiso 1 1 calc R
C48 C 0.1143(3) 0.3802(3) 0.08163(11) 0.0464(7) Uani 1 1 d .
H48A H 0.0635 0.4257 0.1066 0.070 Uiso 1 1 calc R
H48B H 0.1526 0.2887 0.0895 0.070 Uiso 1 1 calc R
H48C H 0.0593 0.4037 0.0549 0.070 Uiso 1 1 calc R
C49 C 0.2989(3) 0.3460(3) 0.03291(9) 0.0447(7) Uani 1 1 d .
H49A H 0.3654 0.3697 0.0270 0.067 Uiso 1 1 calc R
H49B H 0.2441 0.3695 0.0061 0.067 Uiso 1 1 calc R
H49C H 0.3383 0.2543 0.0405 0.067 Uiso 1 1 calc R
C51 C 0.4310(2) 0.6234(2) 0.09241(8) 0.0278(5) Uani 1 1 d .
C52 C 0.3830(2) 0.5985(2) 0.05476(8) 0.0316(5) Uani 1 1 d .
H52A H 0.3711 0.5262 0.0565 0.038 Uiso 1 1 calc R
C53 C 0.3523(2) 0.6761(3) 0.01494(8) 0.0377(6) Uani 1 1 d .
C54 C 0.3731(3) 0.7793(3) 0.01250(9) 0.0418(7) Uani 1 1 d .
H54A H 0.3530 0.8329 -0.0146 0.050 Uiso 1 1 calc R
C55 C 0.4228(3) 0.8059(3) 0.04886(10) 0.0409(6) Uani 1 1 d .
C56 C 0.4513(2) 0.7281(3) 0.08844(9) 0.0341(6) Uani 1 1 d .
H56A H 0.4854 0.7463 0.1133 0.041 Uiso 1 1 calc R
C57 C 0.5619(2) 0.5176(3) 0.16034(10) 0.0440(7) Uani 1 1 d .
H57A H 0.6060 0.5578 0.1423 0.053 Uiso 1 1 calc R
C58 C 0.5339(3) 0.5768(3) 0.20375(9) 0.0420(7) Uani 1 1 d .
H58A H 0.6140 0.5523 0.2197 0.063 Uiso 1 1 calc R
H58B H 0.4830 0.5478 0.2222 0.063 Uiso 1 1 calc R
H58C H 0.4865 0.6692 0.1979 0.063 Uiso 1 1 calc R
C59 C 0.6525(3) 0.3818(3) 0.16385(12) 0.0623(10) Uani 1 1 d .
H59A H 0.6663 0.3507 0.1340 0.093 Uiso 1 1 calc R
H59B H 0.6185 0.3366 0.1834 0.093 Uiso 1 1 calc R
H59C H 0.7336 0.3672 0.1765 0.093 Uiso 1 1 calc R
C61 C 0.0542(2) 0.7259(2) 0.10749(7) 0.0227(4) Uani 1 1 d .
C62 C -0.0324(2) 0.6869(2) 0.12208(9) 0.0305(5) Uani 1 1 d .
H62A H -0.0240 0.6471 0.1515 0.037 Uiso 1 1 calc R
C63 C -0.1323(2) 0.7056(3) 0.09389(10) 0.0400(6) Uani 1 1 d .
C64 C -0.1447(3) 0.7669(3) 0.05162(10) 0.0429(7) Uani 1 1 d .
H64A H -0.2136 0.7816 0.0326 0.052 Uiso 1 1 calc R
C65 C -0.0598(2) 0.8074(2) 0.03622(9) 0.0355(6) Uani 1 1 d .
C66 C 0.0404(2) 0.7853(2) 0.06429(8) 0.0279(5) Uani 1 1 d .
H66A H 0.1005 0.8109 0.0540 0.033 Uiso 1 1 calc R
C67 C 0.1534(2) 0.8056(2) 0.15968(8) 0.0272(5) Uani 1 1 d .
H67A H 0.2378 0.7734 0.1751 0.033 Uiso 1 1 calc R
C68 C 0.0539(3) 0.8412(3) 0.19565(9) 0.0385(6) Uani 1 1 d .
H68A H 0.0709 0.7656 0.2154 0.058 Uiso 1 1 calc R
H68B H -0.0308 0.8770 0.1816 0.058 Uiso 1 1 calc R
H68C H 0.0572 0.9041 0.2132 0.058 Uiso 1 1 calc R
C69 C 0.1309(3) 0.9205(2) 0.12824(9) 0.0355(6) Uani 1 1 d .
H69A H 0.1966 0.8947 0.1055 0.053 Uiso 1 1 calc R
H69B H 0.1346 0.9839 0.1454 0.053 Uiso 1 1 calc R
H69C H 0.0469 0.9569 0.1136 0.053 Uiso 1 1 calc R
C91 C -0.1607(6) 0.2543(5) 0.50734(15) 0.1138(19) Uani 1 1 d .
H91A H -0.0884 0.2691 0.5115 0.171 Uiso 1 1 calc R
H91B H -0.1891 0.2361 0.5366 0.171 Uiso 1 1 calc R
H91C H -0.2306 0.3300 0.4918 0.171 Uiso 1 1 calc R
C92 C -0.0596(5) 0.1506(5) 0.41886(17) 0.1083(19) Uani 1 1 d .
H92A H 0.0120 0.1667 0.4225 0.162 Uiso 1 1 calc R
H92B H -0.1300 0.2250 0.4029 0.162 Uiso 1 1 calc R
H92C H -0.0327 0.0770 0.4016 0.162 Uiso 1 1 calc R
C93 C -0.2453(6) 0.0885(6) 0.4655(2) 0.127(2) Uani 1 1 d .
H93A H -0.2176 0.0163 0.4474 0.190 Uiso 1 1 calc R
H93B H -0.3158 0.1636 0.4499 0.190 Uiso 1 1 calc R
H93C H -0.2735 0.0692 0.4946 0.190 Uiso 1 1 calc R
C110 C -0.0215(3) 0.2918(4) 0.29239(12) 0.0660(11) Uani 1 1 d .
H11A H -0.1077 0.3176 0.2815 0.099 Uiso 1 1 calc R
H11B H -0.0236 0.3570 0.3101 0.099 Uiso 1 1 calc R
H11C H 0.0112 0.2114 0.3111 0.099 Uiso 1 1 calc R
C111 C 0.0118(3) 0.3981(3) 0.22185(12) 0.0554(9) Uani 1 1 d .
H11D H -0.0753 0.4230 0.2123 0.083 Uiso 1 1 calc R
H11E H 0.0652 0.3849 0.1955 0.083 Uiso 1 1 calc R
H11F H 0.0114 0.4651 0.2381 0.083 Uiso 1 1 calc R
C131 C 0.4233(3) -0.0208(3) 0.42670(11) 0.0534(8) Uani 1 1 d .
H13A H 0.4712 -0.0677 0.4015 0.080 Uiso 1 1 calc R
H13B H 0.3850 -0.0671 0.4431 0.080 Uiso 1 1 calc R
H13C H 0.4810 -0.0117 0.4468 0.080 Uiso 1 1 calc R
C151 C 0.0574(4) 0.4065(3) 0.45398(10) 0.0581(9) Uani 1 1 d .
H15A H 0.0763 0.3665 0.4847 0.087 Uiso 1 1 calc R
H15B H -0.0305 0.4307 0.4457 0.087 Uiso 1 1 calc R
H15C H 0.0679 0.4821 0.4520 0.087 Uiso 1 1 calc R
C210 C 0.3032(3) 0.7607(3) 0.28370(10) 0.0467(7) Uani 1 1 d .
H21A H 0.2949 0.8417 0.2710 0.070 Uiso 1 1 calc R
H21B H 0.2651 0.7297 0.2629 0.070 Uiso 1 1 calc R
H21C H 0.3935 0.6989 0.2887 0.070 Uiso 1 1 calc R
C211 C 0.0958(3) 0.8820(2) 0.32184(11) 0.0468(7) Uani 1 1 d .
H21D H 0.0920 0.9611 0.3091 0.070 Uiso 1 1 calc R
H21E H 0.0542 0.8953 0.3509 0.070 Uiso 1 1 calc R
H21F H 0.0521 0.8556 0.3015 0.070 Uiso 1 1 calc R
C231 C -0.1979(3) 0.7619(3) 0.41806(11) 0.0585(9) Uani 1 1 d .
H23A H -0.2887 0.7882 0.4154 0.088 Uiso 1 1 calc R
H23B H -0.1876 0.8322 0.4273 0.088 Uiso 1 1 calc R
H23C H -0.1572 0.6893 0.4405 0.088 Uiso 1 1 calc R
C251 C -0.2322(3) 0.7098(3) 0.25471(13) 0.0641(10) Uani 1 1 d .
H25A H -0.1777 0.6823 0.2286 0.096 Uiso 1 1 calc R
H25B H -0.2979 0.7984 0.2486 0.096 Uiso 1 1 calc R
H25C H -0.2727 0.6567 0.2607 0.096 Uiso 1 1 calc R
C310 C 0.5613(3) 0.0817(3) 0.27411(13) 0.0567(9) Uani 1 1 d .
H31A H 0.4889 0.1129 0.2942 0.085 Uiso 1 1 calc R
H31B H 0.6049 -0.0111 0.2764 0.085 Uiso 1 1 calc R
H31C H 0.5308 0.1145 0.2432 0.085 Uiso 1 1 calc R
C311 C 0.7003(4) 0.0786(3) 0.33538(11) 0.0634(10) Uani 1 1 d .
H31D H 0.6277 0.1106 0.3554 0.095 Uiso 1 1 calc R
H31E H 0.7591 0.1087 0.3433 0.095 Uiso 1 1 calc R
H31F H 0.7445 -0.0142 0.3384 0.095 Uiso 1 1 calc R
C331 C 0.6772(4) 0.5260(4) 0.39810(13) 0.0651(10) Uani 1 1 d .
H33A H 0.6774 0.5481 0.4288 0.098 Uiso 1 1 calc R
H33B H 0.6422 0.6030 0.3775 0.098 Uiso 1 1 calc R
H33C H 0.7646 0.4681 0.3898 0.098 Uiso 1 1 calc R
C351 C 0.3950(4) 0.3692(4) 0.47226(11) 0.0748(13) Uani 1 1 d .
H35A H 0.4139 0.4047 0.4974 0.112 Uiso 1 1 calc R
H35B H 0.4276 0.2781 0.4794 0.112 Uiso 1 1 calc R
H35C H 0.3027 0.4110 0.4670 0.112 Uiso 1 1 calc R
C431 C 0.7499(3) 0.0592(3) 0.11509(10) 0.0449(7) Uani 1 1 d .
H43A H 0.8028 -0.0299 0.1261 0.067 Uiso 1 1 calc R
H43B H 0.7780 0.1113 0.1295 0.067 Uiso 1 1 calc R
H43C H 0.7580 0.0689 0.0826 0.067 Uiso 1 1 calc R
C451 C 0.4193(3) -0.0363(3) 0.18639(11) 0.0486(7) Uani 1 1 d .
H45A H 0.4960 -0.1188 0.1918 0.073 Uiso 1 1 calc R
H45B H 0.3566 -0.0457 0.1691 0.073 Uiso 1 1 calc R
H45C H 0.3833 -0.0040 0.2151 0.073 Uiso 1 1 calc R
C531 C 0.2980(3) 0.6460(3) -0.02376(9) 0.0488(7) Uani 1 1 d .
H53A H 0.2818 0.7090 -0.0492 0.073 Uiso 1 1 calc R
H53B H 0.2180 0.6479 -0.0151 0.073 Uiso 1 1 calc R
H53C H 0.3586 0.5615 -0.0324 0.073 Uiso 1 1 calc R
C551 C 0.4440(4) 0.9192(3) 0.04583(13) 0.0618(9) Uani 1 1 d .
H55A H 0.4190 0.9635 0.0158 0.093 Uiso 1 1 calc R
H55B H 0.5342 0.8910 0.0516 0.093 Uiso 1 1 calc R
H55C H 0.3925 0.9766 0.0682 0.093 Uiso 1 1 calc R
C631 C -0.2231(3) 0.6588(4) 0.11004(13) 0.0605(9) Uani 1 1 d .
H63A H -0.2871 0.6791 0.0865 0.091 Uiso 1 1 calc R
H63B H -0.2654 0.7000 0.1369 0.091 Uiso 1 1 calc R
H63C H -0.1759 0.5668 0.1172 0.091 Uiso 1 1 calc R
C651 C -0.0748(3) 0.8737(3) -0.01013(10) 0.0532(8) Uani 1 1 d .
H65A H -0.1497 0.8808 -0.0253 0.080 Uiso 1 1 calc R
H65B H 0.0012 0.8247 -0.0274 0.080 Uiso 1 1 calc R
H65C H -0.0856 0.9585 -0.0078 0.080 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'
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
N6 Mo1 N4 121.85(9) . .
N6 Mo1 N5 101.76(9) . .
N4 Mo1 N5 112.42(9) . .
N6 Mo1 P1 107.57(7) . .
N4 Mo1 P1 104.78(7) . .
N5 Mo1 P1 107.82(7) . .
N1 Nb1 N3 110.02(9) . .
N1 Nb1 N2 114.76(9) . .
N3 Nb1 N2 116.45(9) . .
N1 Nb1 P1 102.44(6) . .
N3 Nb1 P1 99.36(7) . .
N2 Nb1 P1 111.84(7) . .
Mo1 P1 Nb1 170.54(3) . .
C11 N1 C17 114.98(18) . .
C11 N1 Nb1 109.66(14) . .
C17 N1 Nb1 131.29(15) . .
O1 O1 Si1 71.3(6) 2_556 2_556
O1 O1 Si1 67.2(6) 2_556 .
Si1 O1 Si1 138.5(4) 2_556 .
O1 Si1 O1 41.5(4) 2_556 .
O1 Si1 C92 129.3(3) 2_556 .
O1 Si1 C92 91.3(3) . .
O1 Si1 C91 103.7(4) 2_556 .
O1 Si1 C91 109.4(4) . .
C92 Si1 C91 110.5(2) . .
O1 Si1 C93 92.7(4) 2_556 .
O1 Si1 C93 124.8(4) . .
C92 Si1 C93 108.1(3) . .
C91 Si1 C93 110.6(3) . .
C21 N2 C27 117.07(19) . .
C21 N2 Nb1 120.57(16) . .
C27 N2 Nb1 120.47(16) . .
C31 N3 C37 116.3(2) . .
C31 N3 Nb1 112.56(15) . .
C37 N3 Nb1 128.97(16) . .
C41 N4 C47 116.24(18) . .
C41 N4 Mo1 118.89(15) . .
C47 N4 Mo1 124.38(15) . .
C51 N5 C57 115.4(2) . .
C51 N5 Mo1 110.37(15) . .
C57 N5 Mo1 133.76(17) . .
C61 N6 C67 118.35(18) . .
C61 N6 Mo1 118.00(15) . .
C67 N6 Mo1 123.45(15) . .
C16 C11 C12 118.2(2) . .
C16 C11 N1 119.4(2) . .
C12 C11 N1 122.2(2) . .
C13 C12 C11 121.3(2) . .
C14 C13 C12 118.9(2) . .
C14 C13 C131 120.9(2) . .
C12 C13 C131 120.1(3) . .
C13 C14 C15 121.3(2) . .
C14 C15 C16 119.0(2) . .
C14 C15 C151 121.3(3) . .
C16 C15 C151 119.7(3) . .
C11 C16 C15 121.2(2) . .
N1 C17 C18 115.8(2) . .
C110 C18 C19 109.4(2) . .
C110 C18 C111 110.1(3) . .
C19 C18 C111 107.7(2) . .
C110 C18 C17 111.3(2) . .
C19 C18 C17 107.9(2) . .
C111 C18 C17 110.2(2) . .
C26 C21 C22 117.9(2) . .
C26 C21 N2 119.1(2) . .
C22 C21 N2 123.0(2) . .
C23 C22 C21 121.2(3) . .
C22 C23 C24 119.3(3) . .
C22 C23 C231 120.0(3) . .
C24 C23 C231 120.7(3) . .
C25 C24 C23 121.2(3) . .
C26 C25 C24 118.9(3) . .
C26 C25 C251 120.5(3) . .
C24 C25 C251 120.6(3) . .
C25 C26 C21 121.6(2) . .
N2 C27 C28 116.4(2) . .
C210 C28 C211 110.4(2) . .
C210 C28 C29 109.1(3) . .
C211 C28 C29 109.5(2) . .
C210 C28 C27 109.2(2) . .
C211 C28 C27 112.1(2) . .
C29 C28 C27 106.4(2) . .
C36 C31 C32 118.0(2) . .
C36 C31 N3 119.9(2) . .
C32 C31 N3 121.9(2) . .
C33 C32 C31 121.2(3) . .
C32 C33 C34 119.1(3) . .
C32 C33 C331 120.4(3) . .
C34 C33 C331 120.5(3) . .
C35 C34 C33 121.4(3) . .
C34 C35 C36 118.8(3) . .
C34 C35 C351 120.5(3) . .
C36 C35 C351 120.6(3) . .
C35 C36 C31 121.4(2) . .
N3 C37 C38 115.1(2) . .
C310 C38 C311 110.6(3) . .
C310 C38 C39 108.8(2) . .
C311 C38 C39 109.8(3) . .
C310 C38 C37 108.6(2) . .
C311 C38 C37 111.2(2) . .
C39 C38 C37 107.7(2) . .
C42 C41 C46 118.9(2) . .
C42 C41 N4 119.7(2) . .
C46 C41 N4 121.4(2) . .
C41 C42 C43 121.6(2) . .
C44 C43 C42 118.2(2) . .
C44 C43 C431 120.8(2) . .
C42 C43 C431 121.0(2) . .
C43 C44 C45 121.8(2) . .
C44 C45 C46 118.8(2) . .
C44 C45 C451 120.6(2) . .
C46 C45 C451 120.6(3) . .
C45 C46 C41 120.5(2) . .
N4 C47 C48 111.8(2) . .
N4 C47 C49 112.6(2) . .
C48 C47 C49 110.4(2) . .
C56 C51 C52 117.6(2) . .
C56 C51 N5 123.1(2) . .
C52 C51 N5 119.1(2) . .
C53 C52 C51 122.1(3) . .
C54 C53 C52 118.5(3) . .
C54 C53 C531 122.1(3) . .
C52 C53 C531 119.4(3) . .
C53 C54 C55 121.2(3) . .
C56 C55 C54 119.4(3) . .
C56 C55 C551 120.0(3) . .
C54 C55 C551 120.6(3) . .
C55 C56 C51 121.3(3) . .
C59 C57 N5 112.3(3) . .
C59 C57 C58 114.7(3) . .
N5 C57 C58 113.9(2) . .
C62 C61 C66 119.3(2) . .
C62 C61 N6 119.9(2) . .
C66 C61 N6 120.7(2) . .
C61 C62 C63 120.5(2) . .
C64 C63 C62 118.7(3) . .
C64 C63 C631 121.7(3) . .
C62 C63 C631 119.6(3) . .
C63 C64 C65 122.0(2) . .
C64 C65 C66 118.5(2) . .
C64 C65 C651 121.1(3) . .
C66 C65 C651 120.4(3) . .
C65 C66 C61 120.9(2) . .
N6 C67 C68 110.3(2) . .
N6 C67 C69 112.9(2) . .
C68 C67 C69 111.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N6 1.921(2) .
Mo1 N4 1.949(2) .
Mo1 N5 1.979(2) .
Mo1 P1 2.2623(11) .
Nb1 N1 2.023(2) .
Nb1 N3 2.023(2) .
Nb1 N2 2.029(2) .
Nb1 P1 2.2942(11) .
N1 C11 1.436(3) .
N1 C17 1.472(3) .
O1 O1 1.193(13) 2_556
O1 Si1 1.660(7) 2_556
O1 Si1 1.706(7) .
Si1 O1 1.660(7) 2_556
Si1 C92 1.825(5) .
Si1 C91 1.834(5) .
Si1 C93 1.838(6) .
N2 C21 1.411(3) .
N2 C27 1.471(3) .
N3 C31 1.418(3) .
N3 C37 1.475(3) .
N4 C41 1.437(3) .
N4 C47 1.484(3) .
N5 C51 1.412(3) .
N5 C57 1.486(3) .
N6 C61 1.425(3) .
N6 C67 1.487(3) .
C11 C16 1.388(3) .
C11 C12 1.401(3) .
C12 C13 1.391(4) .
C13 C14 1.383(4) .
C13 C131 1.507(4) .
C14 C15 1.383(4) .
C15 C16 1.397(4) .
C15 C151 1.507(4) .
C17 C18 1.545(4) .
C18 C110 1.525(4) .
C18 C19 1.527(4) .
C18 C111 1.530(4) .
C21 C26 1.401(3) .
C21 C22 1.401(3) .
C22 C23 1.386(4) .
C23 C24 1.388(4) .
C23 C231 1.514(4) .
C24 C25 1.387(4) .
C25 C26 1.385(4) .
C25 C251 1.516(4) .
C27 C28 1.541(3) .
C28 C210 1.525(4) .
C28 C211 1.529(4) .
C28 C29 1.530(4) .
C31 C36 1.391(3) .
C31 C32 1.405(4) .
C32 C33 1.379(4) .
C33 C34 1.385(4) .
C33 C331 1.511(4) .
C34 C35 1.381(4) .
C35 C36 1.391(4) .
C35 C351 1.507(4) .
C37 C38 1.535(4) .
C38 C310 1.516(4) .
C38 C311 1.520(4) .
C38 C39 1.525(4) .
C41 C42 1.386(3) .
C41 C46 1.395(3) .
C42 C43 1.388(4) .
C43 C44 1.383(4) .
C43 C431 1.510(4) .
C44 C45 1.388(4) .
C45 C46 1.392(4) .
C45 C451 1.509(4) .
C47 C48 1.524(4) .
C47 C49 1.531(4) .
C51 C56 1.397(4) .
C51 C52 1.398(3) .
C52 C53 1.390(4) .
C53 C54 1.385(4) .
C53 C531 1.497(4) .
C54 C55 1.387(4) .
C55 C56 1.387(4) .
C55 C551 1.507(4) .
C57 C59 1.463(4) .
C57 C58 1.493(4) .
C61 C62 1.384(3) .
C61 C66 1.398(3) .
C62 C63 1.398(4) .
C63 C64 1.384(4) .
C63 C631 1.508(4) .
C64 C65 1.385(4) .
C65 C66 1.387(3) .
C65 C651 1.511(4) .
C67 C68 1.517(4) .
C67 C69 1.522(3) .
