#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:55:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309793.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_4309793
loop_
_publ_author_name
'Arjun Mendiratta'
'Christopher C. Cummins'
_publ_section_title
;
Heterobimetallic Reductive Cross-Coupling of Benzonitrile with Carbon
Dioxide, Pyridine, and Benzophenone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7319
_journal_page_last               7321
_journal_paper_doi               10.1021/ic051320s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C79 H101 Mo N7 O2 Ti'
_chemical_formula_weight         1324.51
_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                112.2270(10)
_cell_angle_beta                 94.7310(10)
_cell_angle_gamma                100.7660(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4158(5)
_cell_length_b                   18.4340(8)
_cell_length_c                   20.0106(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3774.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16339
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.320
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         9855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          5.024
_refine_ls_shift/su_mean         0.164
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0818P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                7721
_reflns_number_total             9855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051320ssi20050803_105606.cif
_cod_data_source_block           003289m
_cod_database_code               4309793
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.12891(3) 0.69347(2) 0.331392(18) 0.02893(14) Uani 1 1 d . . .
Ti1 Ti 0.24694(6) 1.02213(4) 0.24641(4) 0.0302(2) Uani 1 1 d . . .
N1 N 0.1845(3) 0.63913(19) 0.23935(18) 0.0355(8) Uani 1 1 d . . .
N2 N 0.2130(3) 0.68191(19) 0.41602(17) 0.0324(8) Uani 1 1 d . . .
N3 N -0.0470(3) 0.66597(18) 0.31916(17) 0.0305(8) Uani 1 1 d . . .
N4 N 0.1626(3) 0.79819(18) 0.35553(16) 0.0301(8) Uani 1 1 d . . .
N7 N 0.4109(3) 1.0517(2) 0.23017(18) 0.0373(9) Uani 1 1 d . . .
N8 N 0.1463(3) 0.95466(19) 0.15374(18) 0.0354(8) Uani 1 1 d . . .
N9 N 0.1848(3) 1.11771(19) 0.29478(18) 0.0350(8) Uani 1 1 d . . .
O10 O 0.2399(2) 0.96527(16) 0.30574(14) 0.0379(7) Uani 1 1 d . . .
C11 C 0.0976(4) 0.5757(2) 0.1799(2) 0.0343(10) Uani 1 1 d . . .
C12 C 0.0965(4) 0.4957(3) 0.1627(2) 0.0451(12) Uani 1 1 d . . .
H12A H 0.1520 0.4823 0.1900 0.054 Uiso 1 1 calc R . .
C13 C 0.0135(5) 0.4348(3) 0.1048(3) 0.0558(14) Uani 1 1 d . . .
C14 C -0.0708(5) 0.4570(4) 0.0678(3) 0.0681(17) Uani 1 1 d . . .
H14A H -0.1282 0.4167 0.0299 0.082 Uiso 1 1 calc R . .
C15 C -0.0737(4) 0.5365(4) 0.0846(2) 0.0585(14) Uani 1 1 d . . .
C16 C 0.0132(4) 0.5959(3) 0.1404(2) 0.0412(11) Uani 1 1 d . . .
H16A H 0.0150 0.6499 0.1514 0.049 Uiso 1 1 calc R . .
C17 C 0.3069(4) 0.6610(3) 0.2196(3) 0.0520(13) Uani 1 1 d . . .
C18 C 0.3686(4) 0.5903(3) 0.2047(3) 0.0779(18) Uani 1 1 d . . .
H18A H 0.3746 0.5776 0.2470 0.117 Uiso 1 1 calc R . .
H18B H 0.4481 0.6051 0.1944 0.117 Uiso 1 1 calc R . .
H18C H 0.3214 0.5440 0.1634 0.117 Uiso 1 1 calc R . .
C19 C 0.2940(5) 0.6806(3) 0.1522(3) 0.0655(16) Uani 1 1 d . . .
H19A H 0.2550 0.7246 0.1619 0.098 Uiso 1 1 calc R . .
H19B H 0.2462 0.6341 0.1114 0.098 Uiso 1 1 calc R . .
H19C H 0.3727 0.6956 0.1409 0.098 Uiso 1 1 calc R . .
C21 C 0.2551(4) 0.6093(2) 0.3937(2) 0.0383(10) Uani 1 1 d . . .
C22 C 0.1737(4) 0.5346(2) 0.3626(2) 0.0345(10) Uani 1 1 d . . .
H22A H 0.0913 0.5325 0.3583 0.041 Uiso 1 1 calc R . .
C23 C 0.2109(4) 0.4633(3) 0.3376(2) 0.0410(11) Uani 1 1 d . . .
C24 C 0.3329(5) 0.4670(3) 0.3456(3) 0.0613(14) Uani 1 1 d . . .
H24A H 0.3590 0.4193 0.3293 0.074 Uiso 1 1 calc R . .
C25 C 0.4174(4) 0.5395(3) 0.3770(4) 0.0741(18) Uani 1 1 d . . .
C26 C 0.3788(4) 0.6106(3) 0.4003(3) 0.0676(16) Uani 1 1 d . . .
H26A H 0.4356 0.6598 0.4206 0.081 Uiso 1 1 calc R . .
C27 C 0.2534(4) 0.7427(2) 0.4938(2) 0.0410(11) Uani 1 1 d . . .
C28 C 0.2843(5) 0.7016(3) 0.5447(3) 0.0668(15) Uani 1 1 d . . .
H28A H 0.3502 0.6769 0.5302 0.100 Uiso 1 1 calc R . .
H28B H 0.2149 0.6611 0.5413 0.100 Uiso 1 1 calc R . .
H28C H 0.3071 0.7411 0.5942 0.100 Uiso 1 1 calc R . .
C29 C 0.1490(4) 0.7802(3) 0.5190(2) 0.0491(12) Uani 1 1 d . . .
H29A H 0.1273 0.8069 0.4885 0.074 Uiso 1 1 calc R . .
H29B H 0.1727 0.8187 0.5689 0.074 Uiso 1 1 calc R . .
H29C H 0.0808 0.7389 0.5155 0.074 Uiso 1 1 calc R . .
C31 C -0.0928(3) 0.5923(2) 0.3291(2) 0.0316(10) Uani 1 1 d . . .
C32 C -0.1027(3) 0.5947(3) 0.3978(2) 0.0352(10) Uani 1 1 d . . .
H32A H -0.0806 0.6441 0.4379 0.042 Uiso 1 1 calc R . .
C33 C -0.1448(4) 0.5250(3) 0.4085(2) 0.0406(11) Uani 1 1 d . . .
C34 C -0.1771(4) 0.4522(3) 0.3476(3) 0.0444(12) Uani 1 1 d . . .
H34A H -0.2056 0.4050 0.3541 0.053 Uiso 1 1 calc R . .
C35 C -0.1683(4) 0.4473(2) 0.2773(2) 0.0395(11) Uani 1 1 d . . .
C36 C -0.1257(3) 0.5184(2) 0.2684(2) 0.0351(10) Uani 1 1 d . . .
H36A H -0.1191 0.5167 0.2218 0.042 Uiso 1 1 calc R . .
C37 C -0.1448(3) 0.7104(2) 0.3132(2) 0.0355(10) Uani 1 1 d . . .
C38 C -0.1888(5) 0.7452(3) 0.3868(3) 0.0574(14) Uani 1 1 d . . .
H38A H -0.2202 0.7023 0.4012 0.086 Uiso 1 1 calc R . .
H38B H -0.2513 0.7721 0.3819 0.086 Uiso 1 1 calc R . .
H38C H -0.1224 0.7830 0.4234 0.086 Uiso 1 1 calc R . .
C39 C -0.2505(4) 0.6522(3) 0.2549(3) 0.0547(13) Uani 1 1 d . . .
H39A H -0.2829 0.6087 0.2683 0.082 Uiso 1 1 calc R . .
H39B H -0.2232 0.6311 0.2087 0.082 Uiso 1 1 calc R . .
H39C H -0.3120 0.6800 0.2508 0.082 Uiso 1 1 calc R . .
C41 C 0.1994(3) 0.8753(2) 0.3632(2) 0.0326(10) Uani 1 1 d . . .
C42 C 0.2250(4) 0.9416(2) 0.4376(2) 0.0328(10) Uani 1 1 d . . .
C43 C 0.1400(4) 0.9501(3) 0.4842(2) 0.0414(11) Uani 1 1 d . . .
H43A H 0.0630 0.9160 0.4674 0.050 Uiso 1 1 calc R . .
C44 C 0.1682(4) 1.0084(3) 0.5552(2) 0.0484(12) Uani 1 1 d . . .
H44A H 0.1099 1.0131 0.5854 0.058 Uiso 1 1 calc R . .
C45 C 0.2809(5) 1.0593(3) 0.5814(3) 0.0499(12) Uani 1 1 d . . .
H45A H 0.2999 1.0974 0.6295 0.060 Uiso 1 1 calc R . .
C46 C 0.3651(4) 1.0534(3) 0.5359(2) 0.0465(12) Uani 1 1 d . . .
H46A H 0.4410 1.0888 0.5530 0.056 Uiso 1 1 calc R . .
C47 C 0.3384(4) 0.9954(2) 0.4650(2) 0.0397(11) Uani 1 1 d . . .
H47A H 0.3970 0.9922 0.4350 0.048 Uiso 1 1 calc R . .
C51 C 0.5645(9) 0.4505(6) 0.1171(5) 0.139(3) Uani 1 1 d . . .
C52B C 0.526(2) 0.3748(14) 0.0598(15) 0.181(10) Uani 0.50 1 d P . .
C52A C 0.436(4) 0.400(2) 0.058(2) 0.32(2) Uani 0.50 1 d P . .
C53 C 0.4578(15) 0.3466(9) 0.0029(8) 0.232(6) Uani 1 1 d . . .
C54B C 0.394(2) 0.2431(18) -0.0541(18) 0.185(11) Uani 0.50 1 d P . .
C54A C 0.3768(17) 0.3001(12) -0.0611(16) 0.165(11) Uani 0.50 1 d P . .
C55 C 0.3706(9) 0.2377(9) -0.1164(7) 0.184(5) Uani 1 1 d . . .
C71 C 0.4439(4) 1.1270(3) 0.2209(3) 0.0512(13) Uani 1 1 d . . .
C72 C 0.4777(4) 1.2001(3) 0.2813(3) 0.0641(15) Uani 1 1 d . . .
H72A H 0.4863 1.2004 0.3281 0.077 Uiso 1 1 calc R . .
C73 C 0.4990(5) 1.2728(4) 0.2734(5) 0.092(2) Uani 1 1 d . . .
H73A H 0.5212 1.3211 0.3148 0.110 Uiso 1 1 calc R . .
C74 C 0.4878(6) 1.2739(5) 0.2064(6) 0.109(3) Uani 1 1 d . . .
H74A H 0.4988 1.3228 0.2014 0.130 Uiso 1 1 calc R . .
C75 C 0.4604(6) 1.2035(5) 0.1461(5) 0.092(2) Uani 1 1 d . . .
H75A H 0.4569 1.2048 0.1000 0.110 Uiso 1 1 calc R . .
C76 C 0.4370(4) 1.1282(4) 0.1518(3) 0.0662(15) Uani 1 1 d . . .
H76A H 0.4173 1.0803 0.1100 0.079 Uiso 1 1 calc R . .
C77 C 0.5136(4) 1.0103(3) 0.2278(2) 0.0458(12) Uani 1 1 d . . .
C78 C 0.6210(4) 1.0651(3) 0.2884(3) 0.0709(16) Uani 1 1 d . . .
H78A H 0.5953 1.0793 0.3352 0.106 Uiso 1 1 calc R . .
H78B H 0.6508 1.1131 0.2808 0.106 Uiso 1 1 calc R . .
H78C H 0.6843 1.0370 0.2871 0.106 Uiso 1 1 calc R . .
C79 C 0.5561(5) 0.9884(3) 0.1539(3) 0.0654(15) Uani 1 1 d . . .
H79A H 0.5828 1.0365 0.1457 0.098 Uiso 1 1 calc R . .
H79B H 0.4905 0.9523 0.1158 0.098 Uiso 1 1 calc R . .
H79C H 0.6218 0.9625 0.1537 0.098 Uiso 1 1 calc R . .
C81 C 0.2004(4) 0.9275(3) 0.0889(2) 0.0431(11) Uani 1 1 d . . .
C82 C 0.2448(4) 0.8589(3) 0.0703(2) 0.0515(13) Uani 1 1 d . . .
H82A H 0.2389 0.8298 0.0995 0.062 Uiso 1 1 calc R . .
C83 C 0.2984(4) 0.8330(3) 0.0076(3) 0.0662(16) Uani 1 1 d . . .
H83A H 0.3272 0.7864 -0.0052 0.079 Uiso 1 1 calc R . .
C84 C 0.3084(5) 0.8763(4) -0.0346(3) 0.0795(19) Uani 1 1 d . . .
H84A H 0.3449 0.8592 -0.0759 0.095 Uiso 1 1 calc R . .
C85 C 0.2648(5) 0.9457(4) -0.0171(3) 0.0761(17) Uani 1 1 d . . .
H85A H 0.2724 0.9752 -0.0459 0.091 Uiso 1 1 calc R . .
C86 C 0.2100(4) 0.9699(3) 0.0441(2) 0.0566(14) Uani 1 1 d . . .
H86A H 0.1789 1.0155 0.0557 0.068 Uiso 1 1 calc R . .
C87 C 0.0125(4) 0.9185(3) 0.1401(2) 0.0451(12) Uani 1 1 d . . .
C88 C -0.0553(4) 0.9529(3) 0.0937(3) 0.0584(14) Uani 1 1 d . . .
H88A H -0.0368 1.0106 0.1179 0.088 Uiso 1 1 calc R . .
H88B H -0.1408 0.9319 0.0876 0.088 Uiso 1 1 calc R . .
H88C H -0.0306 0.9375 0.0465 0.088 Uiso 1 1 calc R . .
C89 C -0.0321(4) 0.9404(3) 0.2137(3) 0.0529(13) Uani 1 1 d . . .
H89A H 0.0099 0.9194 0.2432 0.079 Uiso 1 1 calc R . .
H89B H -0.1174 0.9174 0.2055 0.079 Uiso 1 1 calc R . .
H89C H -0.0167 0.9979 0.2385 0.079 Uiso 1 1 calc R . .
C91 C 0.1116(4) 1.1434(2) 0.2512(2) 0.0391(11) Uani 1 1 d . . .
C92 C -0.0084(4) 1.1497(3) 0.2589(3) 0.0536(13) Uani 1 1 d . . .
H92A H -0.0430 1.1385 0.2954 0.064 Uiso 1 1 calc R . .
C93 C -0.0745(5) 1.1723(3) 0.2124(4) 0.0712(17) Uani 1 1 d . . .
H93A H -0.1522 1.1782 0.2194 0.085 Uiso 1 1 calc R . .
C94 C -0.0274(5) 1.1865(3) 0.1555(3) 0.0657(15) Uani 1 1 d . . .
H94A H -0.0740 1.1994 0.1231 0.079 Uiso 1 1 calc R . .
C95 C 0.0881(5) 1.1811(3) 0.1481(3) 0.0555(13) Uani 1 1 d . . .
H95A H 0.1212 1.1911 0.1106 0.067 Uiso 1 1 calc R . .
C96 C 0.1580(4) 1.1609(3) 0.1957(2) 0.0470(12) Uani 1 1 d . . .
H96A H 0.2376 1.1592 0.1901 0.056 Uiso 1 1 calc R . .
C97 C 0.1899(4) 1.1556(3) 0.3771(2) 0.0429(11) Uani 1 1 d . . .
C98 C 0.1798(5) 1.2436(3) 0.4032(3) 0.0620(15) Uani 1 1 d . . .
H98A H 0.2416 1.2733 0.3874 0.093 Uiso 1 1 calc R . .
H98B H 0.1897 1.2672 0.4557 0.093 Uiso 1 1 calc R . .
H98C H 0.1017 1.2454 0.3828 0.093 Uiso 1 1 calc R . .
C99 C 0.0932(5) 1.1058(3) 0.4012(3) 0.0589(14) Uani 1 1 d . . .
H99A H 0.1026 1.0514 0.3847 0.088 Uiso 1 1 calc R . .
H99B H 0.0144 1.1057 0.3802 0.088 Uiso 1 1 calc R . .
H99C H 0.1017 1.1289 0.4536 0.088 Uiso 1 1 calc R . .
C101 C 0.2074(4) 0.8865(3) 0.2963(2) 0.0392(11) Uani 1 1 d . . .
O102 O 0.1856(3) 0.83199(18) 0.23526(16) 0.0488(8) Uani 1 1 d . . .
C110 C 0.3845(4) 0.7343(3) 0.2848(3) 0.0589(14) Uani 1 1 d . . .
H11A H 0.3470 0.7790 0.2948 0.088 Uiso 1 1 calc R . .
H11B H 0.4634 0.7484 0.2735 0.088 Uiso 1 1 calc R . .
H11C H 0.3916 0.7216 0.3270 0.088 Uiso 1 1 calc R . .
C131 C 0.0197(7) 0.3483(3) 0.0838(3) 0.100(2) Uani 1 1 d . . .
H13A H -0.0447 0.3140 0.0441 0.150 Uiso 1 1 calc R . .
H13B H 0.0117 0.3343 0.1250 0.150 Uiso 1 1 calc R . .
H13C H 0.0961 0.3415 0.0687 0.150 Uiso 1 1 calc R . .
C151 C -0.1663(5) 0.5598(4) 0.0434(3) 0.092(2) Uani 1 1 d . . .
H15D H -0.2191 0.5120 0.0065 0.138 Uiso 1 1 calc R . .
H15A H -0.1259 0.5926 0.0207 0.138 Uiso 1 1 calc R . .
H15B H -0.2127 0.5897 0.0769 0.138 Uiso 1 1 calc R . .
C210 C 0.3624(4) 0.8081(3) 0.4983(3) 0.0553(13) Uani 1 1 d . . .
H21A H 0.3411 0.8333 0.4664 0.083 Uiso 1 1 calc R . .
H21B H 0.4288 0.7841 0.4834 0.083 Uiso 1 1 calc R . .
H21C H 0.3855 0.8479 0.5477 0.083 Uiso 1 1 calc R . .
C231 C 0.1198(5) 0.3843(3) 0.3029(3) 0.0633(15) Uani 1 1 d . . .
H23A H 0.0398 0.3937 0.3019 0.095 Uiso 1 1 calc R . .
H23B H 0.1288 0.3526 0.3307 0.095 Uiso 1 1 calc R . .
H23C H 0.1323 0.3560 0.2538 0.095 Uiso 1 1 calc R . .
C251 C 0.5531(5) 0.5429(4) 0.3876(6) 0.150(4) Uani 1 1 d . . .
H25A H 0.5978 0.5982 0.4096 0.224 Uiso 1 1 calc R . .
H25D H 0.5759 0.5165 0.3409 0.224 Uiso 1 1 calc R . .
H25B H 0.5705 0.5163 0.4188 0.224 Uiso 1 1 calc R . .
C310 C -0.0951(4) 0.7785(3) 0.2899(3) 0.0472(12) Uani 1 1 d . . .
H31A H -0.1571 0.8062 0.2862 0.071 Uiso 1 1 calc R . .
H31B H -0.0698 0.7565 0.2432 0.071 Uiso 1 1 calc R . .
H31C H -0.0273 0.8157 0.3257 0.071 Uiso 1 1 calc R . .
C331 C -0.1570(5) 0.5293(3) 0.4844(3) 0.0576(13) Uani 1 1 d . . .
H33A H -0.1300 0.5843 0.5192 0.086 Uiso 1 1 calc R . .
H33B H -0.1085 0.4972 0.4964 0.086 Uiso 1 1 calc R . .
H33C H -0.2401 0.5091 0.4858 0.086 Uiso 1 1 calc R . .
C351 C -0.2011(4) 0.3682(3) 0.2120(3) 0.0540(13) Uani 1 1 d . . .
H35A H -0.1882 0.3772 0.1687 0.081 Uiso 1 1 calc R . .
H35B H -0.2846 0.3429 0.2072 0.081 Uiso 1 1 calc R . .
H35C H -0.1514 0.3338 0.2182 0.081 Uiso 1 1 calc R . .
C710 C 0.4713(4) 0.9352(3) 0.2411(3) 0.0600(14) Uani 1 1 d . . .
H71A H 0.4438 0.9493 0.2874 0.090 Uiso 1 1 calc R . .
H71B H 0.5370 0.9095 0.2415 0.090 Uiso 1 1 calc R . .
H71C H 0.4061 0.8988 0.2027 0.090 Uiso 1 1 calc R . .
C810 C -0.0166(4) 0.8270(3) 0.1009(3) 0.0626(15) Uani 1 1 d . . .
H81A H 0.0252 0.8052 0.1297 0.094 Uiso 1 1 calc R . .
H81B H 0.0090 0.8123 0.0540 0.094 Uiso 1 1 calc R . .
H81C H -0.1022 0.8058 0.0942 0.094 Uiso 1 1 calc R . .
C910 C 0.3135(5) 1.1562(3) 0.4131(2) 0.0550(13) Uani 1 1 d . . .
H91A H 0.3236 1.1020 0.3971 0.083 Uiso 1 1 calc R . .
H91B H 0.3188 1.1789 0.4654 0.083 Uiso 1 1 calc R . .
H91C H 0.3758 1.1880 0.3995 0.083 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'
Ti Ti 0.2776 0.4457 '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'
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
_geom_angle_publ_flag
N4 Mo1 N3 102.64(13) . . ?
N4 Mo1 N1 109.95(14) . . ?
N3 Mo1 N1 111.06(13) . . ?
N4 Mo1 N2 104.04(14) . . ?
N3 Mo1 N2 114.81(13) . . ?
N1 Mo1 N2 113.43(13) . . ?
O10 Ti1 N8 108.45(14) . . ?
O10 Ti1 N7 111.06(13) . . ?
N8 Ti1 N7 108.65(14) . . ?
O10 Ti1 N9 107.38(13) . . ?
N8 Ti1 N9 110.00(14) . . ?
N7 Ti1 N9 111.25(14) . . ?
C11 N1 C17 114.3(3) . . ?
C11 N1 Mo1 118.1(2) . . ?
C17 N1 Mo1 127.3(3) . . ?
C21 N2 C27 118.4(3) . . ?
C21 N2 Mo1 111.6(2) . . ?
C27 N2 Mo1 129.2(3) . . ?
C31 N3 C37 113.0(3) . . ?
C31 N3 Mo1 112.1(2) . . ?
C37 N3 Mo1 134.1(2) . . ?
C41 N4 Mo1 169.3(3) . . ?
C71 N7 C77 113.4(3) . . ?
C71 N7 Ti1 116.2(3) . . ?
C77 N7 Ti1 130.4(3) . . ?
C81 N8 C87 113.1(3) . . ?
C81 N8 Ti1 119.7(3) . . ?
C87 N8 Ti1 127.0(3) . . ?
C91 N9 C97 117.5(3) . . ?
C91 N9 Ti1 118.9(3) . . ?
C97 N9 Ti1 122.5(3) . . ?
C101 O10 Ti1 136.8(3) . . ?
C16 C11 C12 119.7(4) . . ?
C16 C11 N1 119.3(4) . . ?
C12 C11 N1 121.0(4) . . ?
C11 C12 C13 120.8(5) . . ?
C14 C13 C12 117.9(5) . . ?
C14 C13 C131 122.3(5) . . ?
C12 C13 C131 119.8(6) . . ?
C13 C14 C15 122.7(5) . . ?
C14 C15 C16 118.1(5) . . ?
C14 C15 C151 122.1(5) . . ?
C16 C15 C151 119.8(6) . . ?
C11 C16 C15 120.7(5) . . ?
N1 C17 C18 109.3(4) . . ?
N1 C17 C19 110.4(4) . . ?
C18 C17 C19 110.1(4) . . ?
N1 C17 C110 108.4(3) . . ?
C18 C17 C110 108.5(4) . . ?
C19 C17 C110 110.0(4) . . ?
C22 C21 C26 117.6(4) . . ?
C22 C21 N2 120.5(4) . . ?
C26 C21 N2 121.8(4) . . ?
C23 C22 C21 122.3(4) . . ?
C24 C23 C22 118.4(4) . . ?
C24 C23 C231 121.3(4) . . ?
C22 C23 C231 120.3(4) . . ?
C23 C24 C25 121.7(4) . . ?
C26 C25 C24 119.3(4) . . ?
C26 C25 C251 119.5(5) . . ?
C24 C25 C251 121.3(5) . . ?
C25 C26 C21 120.7(4) . . ?
N2 C27 C29 108.2(3) . . ?
N2 C27 C210 110.0(4) . . ?
C29 C27 C210 109.9(4) . . ?
N2 C27 C28 110.8(3) . . ?
C29 C27 C28 107.1(4) . . ?
C210 C27 C28 110.8(4) . . ?
C32 C31 C36 119.7(4) . . ?
C32 C31 N3 120.5(3) . . ?
C36 C31 N3 119.8(4) . . ?
C31 C32 C33 121.4(4) . . ?
C32 C33 C34 118.0(4) . . ?
C32 C33 C331 120.4(4) . . ?
C34 C33 C331 121.5(4) . . ?
C33 C34 C35 122.2(4) . . ?
C36 C35 C34 118.2(4) . . ?
C36 C35 C351 119.9(4) . . ?
C34 C35 C351 121.9(4) . . ?
C35 C36 C31 120.3(4) . . ?
C39 C37 N3 109.3(3) . . ?
C39 C37 C310 108.0(4) . . ?
N3 C37 C310 109.8(3) . . ?
C39 C37 C38 109.5(4) . . ?
N3 C37 C38 110.6(3) . . ?
C310 C37 C38 109.6(4) . . ?
N4 C41 C101 115.5(4) . . ?
N4 C41 C42 119.5(3) . . ?
C101 C41 C42 124.9(4) . . ?
C43 C42 C47 117.2(4) . . ?
C43 C42 C41 121.7(4) . . ?
C47 C42 C41 121.1(4) . . ?
C44 C43 C42 121.0(4) . . ?
C43 C44 C45 120.8(4) . . ?
C46 C45 C44 119.2(4) . . ?
C45 C46 C47 120.7(4) . . ?
C46 C47 C42 121.1(4) . . ?
C52A C51 C52B 45.3(11) . . ?
C52A C52B C53 63(2) . . ?
C52A C52B C51 80(3) . . ?
C53 C52B C51 135(2) . . ?
C52B C52A C51 55(3) . . ?
C52B C52A C53 58.4(15) . . ?
C51 C52A C53 110(3) . . ?
C52B C53 C54A 169(2) . . ?
C52B C53 C52A 59(2) . . ?
C54A C53 C52A 126(3) . . ?
C52B C53 C54B 128.3(19) . . ?
C54A C53 C54B 40.7(13) . . ?
C52A C53 C54B 138(3) . . ?
C55 C54B C54A 63.0(15) . . ?
C55 C54B C53 107.6(19) . . ?
C54A C54B C53 51(2) . . ?
C54B C54A C55 60.6(15) . . ?
C54B C54A C53 88(3) . . ?
C55 C54A C53 137(2) . . ?
C54B C55 C54A 56.4(15) . . ?
C72 C71 C76 118.2(5) . . ?
C72 C71 N7 120.5(4) . . ?
C76 C71 N7 121.2(5) . . ?
C73 C72 C71 121.3(6) . . ?
C74 C73 C72 120.5(7) . . ?
C73 C74 C75 119.7(7) . . ?
C74 C75 C76 121.5(7) . . ?
C71 C76 C75 118.7(6) . . ?
N7 C77 C78 110.7(4) . . ?
N7 C77 C710 109.0(4) . . ?
C78 C77 C710 107.7(4) . . ?
N7 C77 C79 110.8(4) . . ?
C78 C77 C79 108.8(4) . . ?
C710 C77 C79 109.9(4) . . ?
C82 C81 C86 118.7(4) . . ?
C82 C81 N8 120.3(4) . . ?
C86 C81 N8 121.0(4) . . ?
C81 C82 C83 120.3(5) . . ?
C84 C83 C82 119.8(5) . . ?
C83 C84 C85 121.2(5) . . ?
C84 C85 C86 118.6(6) . . ?
C85 C86 C81 121.5(5) . . ?
N8 C87 C88 110.1(4) . . ?
N8 C87 C810 111.6(4) . . ?
C88 C87 C810 109.1(4) . . ?
N8 C87 C89 108.9(3) . . ?
C88 C87 C89 108.8(4) . . ?
C810 C87 C89 108.4(4) . . ?
C92 C91 C96 117.0(4) . . ?
C92 C91 N9 124.2(4) . . ?
C96 C91 N9 118.8(4) . . ?
C91 C92 C93 120.3(5) . . ?
C94 C93 C92 121.4(5) . . ?
C93 C94 C95 118.5(5) . . ?
C94 C95 C96 121.1(5) . . ?
C95 C96 C91 121.5(5) . . ?
C910 C97 C99 107.9(4) . . ?
C910 C97 N9 107.5(3) . . ?
C99 C97 N9 111.1(4) . . ?
C910 C97 C98 107.3(4) . . ?
C99 C97 C98 111.5(4) . . ?
N9 C97 C98 111.3(4) . . ?
O102 C101 O10 121.1(4) . . ?
O102 C101 C41 124.8(4) . . ?
O10 C101 C41 114.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N4 1.759(3) . ?
Mo1 N3 1.948(3) . ?
Mo1 N1 1.958(3) . ?
Mo1 N2 1.979(3) . ?
Ti1 O10 1.855(3) . ?
Ti1 N8 1.917(3) . ?
Ti1 N7 1.939(3) . ?
Ti1 N9 1.958(3) . ?
N1 C11 1.444(5) . ?
N1 C17 1.507(5) . ?
N2 C21 1.430(5) . ?
N2 C27 1.504(5) . ?
N3 C31 1.453(5) . ?
N3 C37 1.524(5) . ?
N4 C41 1.350(5) . ?
N7 C71 1.454(6) . ?
N7 C77 1.508(5) . ?
N8 C81 1.439(5) . ?
N8 C87 1.506(5) . ?
N9 C91 1.422(5) . ?
N9 C97 1.519(5) . ?
O10 C101 1.365(5) . ?
C11 C16 1.387(6) . ?
C11 C12 1.380(6) . ?
C12 C13 1.391(7) . ?
C13 C14 1.379(8) . ?
C13 C131 1.505(7) . ?
C14 C15 1.382(8) . ?
C15 C16 1.384(6) . ?
C15 C151 1.508(7) . ?
C17 C18 1.540(7) . ?
C17 C19 1.524(7) . ?
C17 C110 1.530(6) . ?
C21 C22 1.388(6) . ?
C21 C26 1.402(6) . ?
C22 C23 1.379(6) . ?
C23 C24 1.374(6) . ?
C23 C231 1.494(6) . ?
C24 C25 1.377(7) . ?
C25 C26 1.385(7) . ?
C25 C251 1.532(7) . ?
C27 C29 1.516(6) . ?
C27 C210 1.533(6) . ?
C27 C28 1.535(6) . ?
C31 C32 1.373(5) . ?
C31 C36 1.398(5) . ?
C32 C33 1.387(6) . ?
C33 C34 1.389(6) . ?
C33 C331 1.508(6) . ?
C34 C35 1.389(6) . ?
C35 C36 1.393(6) . ?
C35 C351 1.500(6) . ?
C37 C39 1.517(6) . ?
C37 C310 1.529(6) . ?
C37 C38 1.538(6) . ?
C41 C101 1.438(6) . ?
C41 C42 1.487(5) . ?
C42 C43 1.390(6) . ?
C42 C47 1.398(6) . ?
C43 C44 1.385(6) . ?
C44 C45 1.369(6) . ?
C45 C46 1.368(6) . ?
C46 C47 1.382(6) . ?
C51 C52A 1.67(5) . ?
C51 C52B 1.39(3) . ?
C52B C52A 1.20(3) . ?
C52B C53 1.20(2) . ?
C52A C53 1.25(3) . ?
C53 C54A 1.38(3) . ?
C53 C54B 1.78(3) . ?
C54B C55 1.21(2) . ?
C54B C54A 1.16(3) . ?
C54A C55 1.243(18) . ?
C71 C72 1.386(7) . ?
C71 C76 1.387(7) . ?
C72 C73 1.387(8) . ?
C73 C74 1.345(10) . ?
C74 C75 1.357(10) . ?
C75 C76 1.413(8) . ?
C77 C78 1.536(6) . ?
C77 C710 1.507(6) . ?
C77 C79 1.525(6) . ?
C81 C82 1.383(6) . ?
C81 C86 1.393(7) . ?
C82 C83 1.400(7) . ?
C83 C84 1.362(8) . ?
C84 C85 1.391(8) . ?
C85 C86 1.381(7) . ?
C87 C88 1.540(6) . ?
C87 C810 1.523(6) . ?
C87 C89 1.530(6) . ?
C91 C92 1.411(6) . ?
C91 C96 1.388(6) . ?
C92 C93 1.380(7) . ?
C93 C94 1.390(8) . ?
C94 C95 1.356(7) . ?
C95 C96 1.391(6) . ?
C97 C910 1.527(6) . ?
C97 C99 1.529(6) . ?
C97 C98 1.535(6) . ?
C101 O102 1.220(5) . ?
