#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:55:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309794.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_4309794
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            'C98 H137 Mo N7 O2 Ti'
_chemical_formula_weight         1588.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.657(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.290(3)
_cell_length_b                   13.1974(12)
_cell_length_c                   28.668(3)
_cell_measurement_temperature    193(2)
_cell_volume                     9244.5(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3488
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8998
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.078483
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3416
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         8998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.2109
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2942
_reflns_number_gt                4198
_reflns_number_total             8998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051320ssi20050803_105626.cif
_cod_data_source_block           002206m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9244.5(15)
_cod_database_code               4309794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.40882(5) 1.76746(8) 0.83458(5) 0.0325(5) Uani 1 1 d . . .
Ti1 Ti 0.79882(10) 2.06562(17) 0.94717(9) 0.0351(7) Uani 1 1 d . . .
O1 O 0.7593(4) 1.9527(7) 0.9475(3) 0.041(2) Uani 1 1 d . . .
N1 N 0.4336(4) 1.6806(8) 0.8951(4) 0.032(3) Uani 1 1 d . . .
C1B C 0.9618(19) 1.785(3) 0.7869(13) 0.22(2) Uani 1 1 d . . .
H1BA H 0.9230 1.7746 0.7686 0.259 Uiso 1 1 calc R . .
H1BB H 0.9791 1.7219 0.7840 0.259 Uiso 1 1 calc R . .
C1D C 0.938(2) 1.716(4) 0.8557(12) 0.22(3) Uani 1 1 d . . .
H1DA H 0.8996 1.7265 0.8372 0.263 Uiso 1 1 calc R . .
H1DB H 0.9469 1.6493 0.8460 0.263 Uiso 1 1 calc R . .
C1A C 0.978(3) 1.856(3) 0.754(4) 0.64(10) Uani 1 1 d . . .
H1AA H 0.9643 1.8312 0.7203 0.965 Uiso 1 1 calc R . .
H1AB H 1.0171 1.8609 0.7661 0.965 Uiso 1 1 calc R . .
H1AC H 0.9627 1.9219 0.7550 0.965 Uiso 1 1 calc R . .
C1E C 0.9441(19) 1.709(3) 0.900(3) 0.31(4) Uani 1 1 d . . .
H1EA H 0.9223 1.6545 0.9041 0.471 Uiso 1 1 calc R . .
H1EB H 0.9328 1.7715 0.9103 0.471 Uiso 1 1 calc R . .
H1EC H 0.9820 1.6969 0.9197 0.471 Uiso 1 1 calc R . .
O2 O 0.9665(8) 1.7873(17) 0.8371(14) 0.175(9) Uani 1 1 d . . .
N2 N 0.4059(4) 1.6959(7) 0.7732(4) 0.033(3) Uani 1 1 d . . .
N3 N 0.3466(5) 1.8602(8) 0.8283(4) 0.040(3) Uani 1 1 d . . .
N4 N 0.8184(5) 2.0538(8) 0.8885(5) 0.043(3) Uani 1 1 d . . .
N5 N 0.7548(4) 2.1845(8) 0.9401(4) 0.031(3) Uani 1 1 d . . .
N6 N 0.8616(5) 2.0733(8) 1.0102(4) 0.038(3) Uani 1 1 d . . .
N7 N 0.4673(5) 1.8476(8) 0.8423(4) 0.040(3) Uani 1 1 d . . .
C11 C 0.4933(6) 1.6640(10) 0.9209(5) 0.038(4) Uani 1 1 d . . .
C12 C 0.5241(7) 1.7249(11) 0.9614(6) 0.049(4) Uani 1 1 d . . .
H12A H 0.5071 1.7784 0.9709 0.059 Uiso 1 1 calc R . .
C13 C 0.5785(7) 1.7080(13) 0.9872(6) 0.055(4) Uani 1 1 d . . .
C14 C 0.6031(7) 1.6298(15) 0.9717(7) 0.064(5) Uani 1 1 d . . .
H14A H 0.6401 1.6177 0.9889 0.077 Uiso 1 1 calc R . .
C15 C 0.5741(8) 1.5681(12) 0.9310(7) 0.055(5) Uani 1 1 d . . .
C16 C 0.5176(7) 1.5871(11) 0.9054(6) 0.054(5) Uani 1 1 d . . .
H16A H 0.4972 1.5470 0.8783 0.065 Uiso 1 1 calc R . .
C17 C 0.4027(6) 1.6170(11) 0.9187(5) 0.041(4) Uani 1 1 d . . .
C18 C 0.4206(7) 1.6369(12) 0.9749(5) 0.059(5) Uani 1 1 d . . .
H18A H 0.4585 1.6191 0.9912 0.089 Uiso 1 1 calc R . .
H18B H 0.3989 1.5968 0.9884 0.089 Uiso 1 1 calc R . .
H18C H 0.4158 1.7074 0.9804 0.089 Uiso 1 1 calc R . .
C19 C 0.4075(7) 1.5044(10) 0.9098(6) 0.052(4) Uani 1 1 d . . .
H19A H 0.4453 1.4848 0.9234 0.079 Uiso 1 1 calc R . .
H19B H 0.3928 1.4909 0.8744 0.079 Uiso 1 1 calc R . .
H19C H 0.3875 1.4665 0.9259 0.079 Uiso 1 1 calc R . .
C21 C 0.4504(6) 1.7142(9) 0.7545(5) 0.039(4) Uani 1 1 d . . .
C22 C 0.4984(6) 1.6563(10) 0.7737(5) 0.039(4) Uani 1 1 d . . .
H22A H 0.5028 1.6075 0.7982 0.047 Uiso 1 1 calc R . .
C23 C 0.5399(7) 1.6747(11) 0.7545(6) 0.048(4) Uani 1 1 d . . .
C24 C 0.5304(7) 1.7426(13) 0.7154(6) 0.059(5) Uani 1 1 d . . .
H24A H 0.5569 1.7502 0.7014 0.071 Uiso 1 1 calc R . .
C25 C 0.4827(8) 1.8003(11) 0.6962(6) 0.053(5) Uani 1 1 d . . .
C26 C 0.4432(6) 1.7824(10) 0.7161(5) 0.046(4) Uani 1 1 d . . .
H26A H 0.4103 1.8178 0.7031 0.056 Uiso 1 1 calc R . .
C27 C 0.3640(6) 1.6209(10) 0.7428(5) 0.040(4) Uani 1 1 d . . .
C28 C 0.3919(7) 1.5224(11) 0.7371(6) 0.062(5) Uani 1 1 d . . .
H28A H 0.4132 1.4961 0.7697 0.094 Uiso 1 1 calc R . .
H28B H 0.4155 1.5357 0.7190 0.094 Uiso 1 1 calc R . .
H28C H 0.3646 1.4737 0.7190 0.094 Uiso 1 1 calc R . .
C29 C 0.3316(7) 1.6601(13) 0.6911(6) 0.067(5) Uani 1 1 d . . .
H29A H 0.3140 1.7224 0.6937 0.100 Uiso 1 1 calc R . .
H29B H 0.3044 1.6111 0.6733 0.100 Uiso 1 1 calc R . .
H29C H 0.3557 1.6717 0.6734 0.100 Uiso 1 1 calc R . .
C31 C 0.3068(7) 1.8684(9) 0.7766(6) 0.041(4) Uani 1 1 d . . .
C32 C 0.3221(6) 1.9222(10) 0.7424(5) 0.038(4) Uani 1 1 d . . .
H32A H 0.3568 1.9510 0.7523 0.045 Uiso 1 1 calc R . .
C33 C 0.2858(7) 1.9331(10) 0.6935(7) 0.048(4) Uani 1 1 d . . .
C34 C 0.2344(8) 1.8896(11) 0.6809(6) 0.054(5) Uani 1 1 d . . .
H34A H 0.2100 1.8966 0.6480 0.065 Uiso 1 1 calc R . .
C35 C 0.2172(6) 1.8373(10) 0.7133(7) 0.050(4) Uani 1 1 d . . .
C36 C 0.2538(6) 1.8286(11) 0.7624(6) 0.045(4) Uani 1 1 d . . .
H36A H 0.2431 1.7961 0.7861 0.054 Uiso 1 1 calc R . .
C37 C 0.3419(6) 1.9381(9) 0.8642(5) 0.038(4) Uani 1 1 d . . .
C38 C 0.2884(6) 1.9286(11) 0.8720(6) 0.050(4) Uani 1 1 d . . .
H38A H 0.2853 1.8616 0.8837 0.074 Uiso 1 1 calc R . .
H38B H 0.2586 1.9407 0.8408 0.074 Uiso 1 1 calc R . .
H38C H 0.2873 1.9775 0.8964 0.074 Uiso 1 1 calc R . .
C39 C 0.3470(6) 2.0441(10) 0.8459(6) 0.048(4) Uani 1 1 d . . .
H39A H 0.3181 2.0556 0.8141 0.071 Uiso 1 1 calc R . .
H39B H 0.3817 2.0509 0.8423 0.071 Uiso 1 1 calc R . .
H39C H 0.3446 2.0928 0.8699 0.071 Uiso 1 1 calc R . .
C41 C 0.7797(6) 1.9867(11) 0.8521(5) 0.037(4) Uani 1 1 d . . .
C42 C 0.7340(6) 2.0249(12) 0.8144(5) 0.044(4) Uani 1 1 d . . .
H42A H 0.7286 2.0946 0.8124 0.053 Uiso 1 1 calc R . .
C43 C 0.6960(7) 1.9633(16) 0.7793(6) 0.060(5) Uani 1 1 d . . .
C44 C 0.7063(8) 1.8591(14) 0.7837(7) 0.064(5) Uani 1 1 d . . .
H44A H 0.6813 1.8157 0.7611 0.077 Uiso 1 1 calc R . .
C45 C 0.7525(7) 1.8173(12) 0.8206(6) 0.046(4) Uani 1 1 d . . .
C46 C 0.7883(7) 1.8820(12) 0.8537(6) 0.055(4) Uani 1 1 d . . .
H46A H 0.8196 1.8556 0.8782 0.065 Uiso 1 1 calc R . .
C47 C 0.8598(6) 2.0956(11) 0.8708(5) 0.044(4) Uani 1 1 d . . .
C48 C 0.8920(6) 2.0113(11) 0.8572(6) 0.052(4) Uani 1 1 d . . .
H48A H 0.9081 1.9674 0.8856 0.078 Uiso 1 1 calc R . .
H48B H 0.9204 2.0408 0.8481 0.078 Uiso 1 1 calc R . .
H48C H 0.8678 1.9729 0.8294 0.078 Uiso 1 1 calc R . .
C49 C 0.8361(7) 2.1643(11) 0.8249(6) 0.053(4) Uani 1 1 d . . .
H49A H 0.8154 2.2178 0.8322 0.079 Uiso 1 1 calc R . .
H49B H 0.8126 2.1254 0.7970 0.079 Uiso 1 1 calc R . .
H49C H 0.8654 2.1929 0.8168 0.079 Uiso 1 1 calc R . .
C51 C 0.7565(6) 2.2642(11) 0.9063(6) 0.043(4) Uani 1 1 d . . .
C52 C 0.7985(7) 2.3333(11) 0.9211(6) 0.043(4) Uani 1 1 d . . .
H52A H 0.8247 2.3299 0.9535 0.051 Uiso 1 1 calc R . .
C53 C 0.8029(8) 2.4094(13) 0.8881(7) 0.062(5) Uani 1 1 d . . .
C54 C 0.7648(8) 2.4135(12) 0.8412(7) 0.053(5) Uani 1 1 d . . .
H54A H 0.7676 2.4633 0.8193 0.064 Uiso 1 1 calc R . .
C55 C 0.7226(8) 2.3469(14) 0.8252(6) 0.062(5) Uani 1 1 d . . .
C56 C 0.7175(6) 2.2729(11) 0.8570(5) 0.041(4) Uani 1 1 d . . .
H56A H 0.6882 2.2281 0.8459 0.049 Uiso 1 1 calc R . .
C57 C 0.7159(6) 2.2069(10) 0.9676(5) 0.036(4) Uani 1 1 d . . .
C58 C 0.7154(7) 2.1183(11) 0.9996(5) 0.049(4) Uani 1 1 d . . .
H58A H 0.7016 2.0600 0.9787 0.074 Uiso 1 1 calc R . .
H58B H 0.6923 2.1329 1.0180 0.074 Uiso 1 1 calc R . .
H58C H 0.7519 2.1050 1.0226 0.074 Uiso 1 1 calc R . .
C59 C 0.7372(7) 2.3031(10) 0.9999(6) 0.053(5) Uani 1 1 d . . .
H59A H 0.7738 2.2914 1.0232 0.080 Uiso 1 1 calc R . .
H59B H 0.7139 2.3183 1.0181 0.080 Uiso 1 1 calc R . .
H59C H 0.7371 2.3591 0.9785 0.080 Uiso 1 1 calc R . .
C61 C 0.8700(6) 2.1588(10) 1.0431(6) 0.040(4) Uani 1 1 d . . .
C62 C 0.8531(6) 2.1591(12) 1.0843(6) 0.049(4) Uani 1 1 d . . .
H62A H 0.8354 2.1025 1.0905 0.059 Uiso 1 1 calc R . .
C63 C 0.8623(7) 2.2427(12) 1.1160(5) 0.052(4) Uani 1 1 d . . .
C64 C 0.8841(6) 2.3281(12) 1.1054(6) 0.048(4) Uani 1 1 d . . .
H64A H 0.8871 2.3855 1.1250 0.058 Uiso 1 1 calc R . .
C65 C 0.9028(7) 2.3320(12) 1.0643(6) 0.051(4) Uani 1 1 d . . .
C66 C 0.8955(6) 2.2465(11) 1.0350(6) 0.044(4) Uani 1 1 d . . .
H66A H 0.9081 2.2470 1.0087 0.053 Uiso 1 1 calc R . .
C67 C 0.9018(6) 1.9887(11) 1.0318(6) 0.048(4) Uani 1 1 d . . .
C68 C 0.8924(7) 1.9068(12) 0.9922(6) 0.062(5) Uani 1 1 d . . .
H68A H 0.8956 1.9356 0.9627 0.094 Uiso 1 1 calc R . .
H68B H 0.8565 1.8787 0.9840 0.094 Uiso 1 1 calc R . .
H68C H 0.9192 1.8542 1.0051 0.094 Uiso 1 1 calc R . .
C69 C 0.8961(7) 1.9395(11) 1.0781(6) 0.064(5) Uani 1 1 d . . .
H69A H 0.8596 1.9136 1.0694 0.096 Uiso 1 1 calc R . .
H69B H 0.9032 1.9890 1.1042 0.096 Uiso 1 1 calc R . .
H69C H 0.9219 1.8849 1.0896 0.096 Uiso 1 1 calc R . .
C71 C 0.7877(9) 1.7027(16) 1.0514(7) 0.082(6) Uani 1 1 d . . .
H71A H 0.7992 1.7074 1.0861 0.099 Uiso 1 1 calc R . .
C72 C 0.7919(8) 1.6150(16) 1.0299(9) 0.079(6) Uani 1 1 d . . .
H72A H 0.8063 1.5587 1.0499 0.095 Uiso 1 1 calc R . .
C73 C 0.7756(8) 1.6068(13) 0.9800(9) 0.074(6) Uani 1 1 d . . .
H73A H 0.7785 1.5451 0.9656 0.089 Uiso 1 1 calc R . .
C74 C 0.7543(7) 1.6908(12) 0.9499(7) 0.065(5) Uani 1 1 d . . .
H74A H 0.7435 1.6853 0.9153 0.078 Uiso 1 1 calc R . .
C75 C 0.7661(8) 1.7875(14) 1.0213(6) 0.072(5) Uani 1 1 d . . .
H75A H 0.7636 1.8485 1.0366 0.087 Uiso 1 1 calc R . .
C76 C 0.7490(5) 1.7834(11) 0.9714(5) 0.036(4) Uani 1 1 d . . .
C81 C 0.7248(7) 1.8729(10) 0.9399(6) 0.042(4) Uani 1 1 d . . .
C82 C 0.6732(6) 1.8785(10) 0.9068(5) 0.034(3) Uani 1 1 d . . .
C83 C 0.6493(6) 1.9681(10) 0.8768(5) 0.038(4) Uani 1 1 d . . .
H83A H 0.6711 2.0248 0.8793 0.046 Uiso 1 1 calc R . .
C84 C 0.5965(6) 1.9709(10) 0.8454(5) 0.042(4) Uani 1 1 d . . .
H84A H 0.5837 2.0302 0.8273 0.051 Uiso 1 1 calc R . .
C85 C 0.5569(6) 1.8853(10) 0.8378(6) 0.041(4) Uani 1 1 d . . .
H85A H 0.5460 1.8637 0.8027 0.049 Uiso 1 1 calc R . .
C86 C 0.5838(7) 1.7966(9) 0.8698(6) 0.042(4) Uani 1 1 d . . .
H86A H 0.5631 1.7383 0.8674 0.050 Uiso 1 1 calc R . .
C87 C 0.6356(6) 1.7959(10) 0.9014(6) 0.044(4) Uani 1 1 d . . .
H87A H 0.6484 1.7387 0.9213 0.053 Uiso 1 1 calc R . .
C91 C 0.5050(6) 1.9182(10) 0.8456(5) 0.036(4) Uani 1 1 d . . .
C92 C 0.4949(6) 2.0266(10) 0.8534(6) 0.039(4) Uiso 1 1 d . . .
C93 C 0.4735(6) 2.0926(11) 0.8125(6) 0.048(4) Uani 1 1 d . . .
C94 C 0.4659(7) 2.1934(12) 0.8212(9) 0.068(5) Uani 1 1 d . . .
H94A H 0.4512 2.2361 0.7937 0.082 Uiso 1 1 calc R . .
C95 C 0.4784(9) 2.2321(18) 0.8662(12) 0.098(7) Uani 1 1 d . . .
H95A H 0.4708 2.2996 0.8703 0.117 Uiso 1 1 calc R . .
C96 C 0.5038(8) 2.1686(17) 0.9089(8) 0.074(6) Uani 1 1 d . . .
H96A H 0.5151 2.1951 0.9412 0.089 Uiso 1 1 calc R . .
C97 C 0.5115(6) 2.0640(12) 0.9011(6) 0.049(4) Uani 1 1 d . . .
C110 C 0.3409(6) 1.6466(10) 0.8962(5) 0.050(4) Uani 1 1 d . . .
H11A H 0.3269 1.6355 0.8606 0.075 Uiso 1 1 calc R . .
H11B H 0.3369 1.7168 0.9029 0.075 Uiso 1 1 calc R . .
H11C H 0.3209 1.6057 0.9112 0.075 Uiso 1 1 calc R . .
C131 C 0.6111(7) 1.7755(14) 1.0309(7) 0.083(6) Uani 1 1 d . . .
H13A H 0.5875 1.8267 1.0357 0.124 Uiso 1 1 calc R . .
H13B H 0.6403 1.8073 1.0239 0.124 Uiso 1 1 calc R . .
H13C H 0.6261 1.7354 1.0608 0.124 Uiso 1 1 calc R . .
C151 C 0.6014(8) 1.4841(13) 0.9131(7) 0.080(6) Uani 1 1 d . . .
H15A H 0.5747 1.4504 0.8850 0.120 Uiso 1 1 calc R . .
H15B H 0.6173 1.4364 0.9398 0.120 Uiso 1 1 calc R . .
H15C H 0.6295 1.5121 0.9032 0.120 Uiso 1 1 calc R . .
C210 C 0.3256(6) 1.5979(10) 0.7694(6) 0.046(4) Uani 1 1 d . . .
H21A H 0.3075 1.6590 0.7729 0.069 Uiso 1 1 calc R . .
H21B H 0.3459 1.5705 0.8020 0.069 Uiso 1 1 calc R . .
H21C H 0.2987 1.5494 0.7502 0.069 Uiso 1 1 calc R . .
C231 C 0.5938(7) 1.6190(12) 0.7768(8) 0.073(6) Uani 1 1 d . . .
H23A H 0.6177 1.6396 0.7600 0.110 Uiso 1 1 calc R . .
H23B H 0.5874 1.5473 0.7726 0.110 Uiso 1 1 calc R . .
H23C H 0.6105 1.6345 0.8119 0.110 Uiso 1 1 calc R . .
C251 C 0.4734(9) 1.8770(14) 0.6553(7) 0.090(6) Uani 1 1 d . . .
H25A H 0.5051 1.8803 0.6463 0.135 Uiso 1 1 calc R . .
H25B H 0.4670 1.9422 0.6669 0.135 Uiso 1 1 calc R . .
H25C H 0.4421 1.8576 0.6265 0.135 Uiso 1 1 calc R . .
C311 C 0.3887(7) 1.9236(11) 0.9146(6) 0.057(4) Uani 1 1 d . . .
H31A H 0.3863 1.8572 0.9274 0.086 Uiso 1 1 calc R . .
H31B H 0.3861 1.9738 0.9379 0.086 Uiso 1 1 calc R . .
H31C H 0.4230 1.9306 0.9104 0.086 Uiso 1 1 calc R . .
C331 C 0.3020(8) 1.9853(11) 0.6546(6) 0.068(5) Uani 1 1 d . . .
H33A H 0.3387 2.0106 0.6700 0.103 Uiso 1 1 calc R . .
H33B H 0.2775 2.0407 0.6405 0.103 Uiso 1 1 calc R . .
H33C H 0.3003 1.9381 0.6286 0.103 Uiso 1 1 calc R . .
C351 C 0.1617(7) 1.7955(12) 0.7012(6) 0.062(5) Uani 1 1 d . . .
H35A H 0.1406 1.8057 0.6662 0.093 Uiso 1 1 calc R . .
H35B H 0.1442 1.8293 0.7209 0.093 Uiso 1 1 calc R . .
H35C H 0.1641 1.7243 0.7085 0.093 Uiso 1 1 calc R . .
C410 C 0.9011(6) 2.1580(12) 0.9144(6) 0.059(5) Uani 1 1 d . . .
H41A H 0.8821 2.2115 0.9238 0.089 Uiso 1 1 calc R . .
H41B H 0.9285 2.1866 0.9036 0.089 Uiso 1 1 calc R . .
H41C H 0.9183 2.1145 0.9427 0.089 Uiso 1 1 calc R . .
C431 C 0.6457(7) 2.0037(15) 0.7410(6) 0.078(6) Uani 1 1 d . . .
H43A H 0.6453 2.0761 0.7437 0.116 Uiso 1 1 calc R . .
H43B H 0.6144 1.9759 0.7461 0.116 Uiso 1 1 calc R . .
H43C H 0.6446 1.9852 0.7082 0.116 Uiso 1 1 calc R . .
C451 C 0.7619(8) 1.7060(12) 0.8213(7) 0.073(5) Uani 1 1 d . . .
H45A H 0.7322 1.6745 0.7948 0.109 Uiso 1 1 calc R . .
H45B H 0.7640 1.6788 0.8530 0.109 Uiso 1 1 calc R . .
H45C H 0.7956 1.6928 0.8165 0.109 Uiso 1 1 calc R . .
C510 C 0.6573(6) 2.2286(11) 0.9305(5) 0.049(4) Uani 1 1 d . . .
H51A H 0.6433 2.1700 0.9098 0.073 Uiso 1 1 calc R . .
H51B H 0.6578 2.2852 0.9096 0.073 Uiso 1 1 calc R . .
H51C H 0.6342 2.2440 0.9488 0.073 Uiso 1 1 calc R . .
C531 C 0.6783(8) 2.3540(14) 0.7715(7) 0.086(6) Uani 1 1 d . . .
H53A H 0.6877 2.4073 0.7534 0.128 Uiso 1 1 calc R . .
H53B H 0.6435 2.3683 0.7737 0.128 Uiso 1 1 calc R . .
H53C H 0.6764 2.2908 0.7544 0.128 Uiso 1 1 calc R . .
C551 C 0.8544(9) 2.4791(13) 0.9046(8) 0.094(7) Uani 1 1 d . . .
H55A H 0.8515 2.5261 0.8781 0.141 Uiso 1 1 calc R . .
H55B H 0.8866 2.4384 0.9115 0.141 Uiso 1 1 calc R . .
H55C H 0.8569 2.5158 0.9342 0.141 Uiso 1 1 calc R . .
C610 C 0.9615(6) 2.0278(11) 1.0490(6) 0.061(5) Uani 1 1 d . . .
H61A H 0.9672 2.0598 1.0213 0.092 Uiso 1 1 calc R . .
H61B H 0.9863 1.9719 1.0608 0.092 Uiso 1 1 calc R . .
H61C H 0.9679 2.0759 1.0757 0.092 Uiso 1 1 calc R . .
C631 C 0.8426(8) 2.2363(13) 1.1601(6) 0.077(6) Uani 1 1 d . . .
H63A H 0.8515 2.2982 1.1790 0.115 Uiso 1 1 calc R . .
H63B H 0.8604 2.1806 1.1814 0.115 Uiso 1 1 calc R . .
H63C H 0.8037 2.2262 1.1474 0.115 Uiso 1 1 calc R . .
C651 C 0.9286(9) 2.4245(12) 1.0531(6) 0.078(6) Uani 1 1 d . . .
H65A H 0.9375 2.4129 1.0239 0.117 Uiso 1 1 calc R . .
H65B H 0.9613 2.4400 1.0812 0.117 Uiso 1 1 calc R . .
H65C H 0.9035 2.4803 1.0469 0.117 Uiso 1 1 calc R . .
C931 C 0.4601(6) 2.0527(11) 0.7595(6) 0.056(4) Uani 1 1 d . . .
H93A H 0.4466 2.1071 0.7359 0.083 Uiso 1 1 calc R . .
H93B H 0.4328 2.0007 0.7526 0.083 Uiso 1 1 calc R . .
H93C H 0.4926 2.0251 0.7566 0.083 Uiso 1 1 calc R . .
C971 C 0.5416(7) 1.9992(13) 0.9458(6) 0.065(5) Uani 1 1 d . . .
H97A H 0.5437 1.9309 0.9350 0.097 Uiso 1 1 calc R . .
H97B H 0.5226 1.9998 0.9686 0.097 Uiso 1 1 calc R . .
H97C H 0.5780 2.0253 0.9624 0.097 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
N7 Mo1 N2 98.0(4) . . ?
N7 Mo1 N1 104.0(5) . . ?
N2 Mo1 N1 113.4(4) . . ?
N7 Mo1 N3 106.5(4) . . ?
N2 Mo1 N3 116.9(4) . . ?
N1 Mo1 N3 115.3(4) . . ?
O1 Ti1 N5 110.3(4) . . ?
O1 Ti1 N4 105.9(4) . . ?
N5 Ti1 N4 108.6(5) . . ?
O1 Ti1 N6 109.1(4) . . ?
N5 Ti1 N6 109.1(4) . . ?
N4 Ti1 N6 113.8(5) . . ?
C81 O1 Ti1 170.6(9) . . ?
C11 N1 C17 110.1(10) . . ?
C11 N1 Mo1 117.9(7) . . ?
C17 N1 Mo1 131.7(8) . . ?
O2 C1B C1A 134(5) . . ?
C1E C1D O2 123(6) . . ?
C1B O2 C1D 121(3) . . ?
C21 N2 C27 114.1(10) . . ?
C21 N2 Mo1 118.0(8) . . ?
C27 N2 Mo1 127.8(8) . . ?
C31 N3 C37 115.9(10) . . ?
C31 N3 Mo1 112.8(8) . . ?
C37 N3 Mo1 129.3(9) . . ?
C41 N4 C47 113.1(10) . . ?
C41 N4 Ti1 109.2(8) . . ?
C47 N4 Ti1 137.6(9) . . ?
C51 N5 C57 113.4(9) . . ?
C51 N5 Ti1 120.0(7) . . ?
C57 N5 Ti1 126.6(8) . . ?
C61 N6 C67 113.5(11) . . ?
C61 N6 Ti1 121.5(8) . . ?
C67 N6 Ti1 124.7(8) . . ?
C91 N7 Mo1 171.2(10) . . ?
C16 C11 C12 120.1(16) . . ?
C16 C11 N1 119.1(14) . . ?
C12 C11 N1 120.7(13) . . ?
C13 C12 C11 121.8(15) . . ?
C12 C13 C14 118.0(17) . . ?
C12 C13 C131 120.8(16) . . ?
C14 C13 C131 121.2(17) . . ?
C13 C14 C15 122.1(16) . . ?
C14 C15 C16 118.3(14) . . ?
C14 C15 C151 122.1(18) . . ?
C16 C15 C151 119.6(18) . . ?
C11 C16 C15 119.6(17) . . ?
N1 C17 C19 112.4(11) . . ?
N1 C17 C18 112.0(11) . . ?
C19 C17 C18 109.5(13) . . ?
N1 C17 C110 109.2(11) . . ?
C19 C17 C110 108.3(12) . . ?
C18 C17 C110 105.2(11) . . ?
C26 C21 C22 120.3(13) . . ?
C26 C21 N2 120.2(13) . . ?
C22 C21 N2 119.3(11) . . ?
C21 C22 C23 117.9(13) . . ?
C24 C23 C22 119.4(14) . . ?
C24 C23 C231 121.3(13) . . ?
C22 C23 C231 119.3(14) . . ?
C23 C24 C25 122.8(13) . . ?
C26 C25 C24 116.6(13) . . ?
C26 C25 C251 120.5(16) . . ?
C24 C25 C251 122.8(14) . . ?
C25 C26 C21 122.7(14) . . ?
N2 C27 C29 111.9(12) . . ?
N2 C27 C210 109.0(11) . . ?
C29 C27 C210 109.1(12) . . ?
N2 C27 C28 110.1(12) . . ?
C29 C27 C28 107.9(12) . . ?
C210 C27 C28 108.7(12) . . ?
C32 C31 C36 120.3(15) . . ?
C32 C31 N3 118.0(14) . . ?
C36 C31 N3 121.6(13) . . ?
C33 C32 C31 119.9(15) . . ?
C32 C33 C34 117.6(14) . . ?
C32 C33 C331 121.4(15) . . ?
C34 C33 C331 120.9(17) . . ?
C35 C34 C33 124.7(15) . . ?
C34 C35 C36 117.0(15) . . ?
C34 C35 C351 125.3(17) . . ?
C36 C35 C351 117.7(15) . . ?
C35 C36 C31 120.4(14) . . ?
N3 C37 C38 111.3(11) . . ?
N3 C37 C39 111.0(11) . . ?
C38 C37 C39 109.5(11) . . ?
N3 C37 C311 108.9(11) . . ?
C38 C37 C311 108.5(12) . . ?
C39 C37 C311 107.4(12) . . ?
C42 C41 C46 117.9(14) . . ?
C42 C41 N4 121.0(13) . . ?
C46 C41 N4 121.1(14) . . ?
C41 C42 C43 122.7(15) . . ?
C42 C43 C44 116.5(16) . . ?
C42 C43 C431 122.5(18) . . ?
C44 C43 C431 120.9(18) . . ?
C45 C44 C43 122.8(16) . . ?
C46 C45 C44 117.6(15) . . ?
C46 C45 C451 122.7(17) . . ?
C44 C45 C451 119.6(16) . . ?
C45 C46 C41 122.4(16) . . ?
N4 C47 C49 113.7(12) . . ?
N4 C47 C48 111.4(11) . . ?
C49 C47 C48 107.5(11) . . ?
N4 C47 C410 107.9(11) . . ?
C49 C47 C410 108.6(12) . . ?
C48 C47 C410 107.5(13) . . ?
C52 C51 C56 117.4(13) . . ?
C52 C51 N5 119.8(14) . . ?
C56 C51 N5 122.7(15) . . ?
C51 C52 C53 121.3(15) . . ?
C54 C53 C52 118.9(16) . . ?
C54 C53 C551 121.3(16) . . ?
C52 C53 C551 119.5(17) . . ?
C53 C54 C55 121.7(15) . . ?
C54 C55 C56 120.2(16) . . ?
C54 C55 C531 121.2(17) . . ?
C56 C55 C531 118.6(19) . . ?
C55 C56 C51 120.6(15) . . ?
C58 C57 N5 108.9(10) . . ?
C58 C57 C510 109.7(12) . . ?
N5 C57 C510 111.5(10) . . ?
C58 C57 C59 111.0(11) . . ?
N5 C57 C59 107.7(10) . . ?
C510 C57 C59 108.1(11) . . ?
C66 C61 C62 117.1(13) . . ?
C66 C61 N6 120.6(13) . . ?
C62 C61 N6 122.3(12) . . ?
C63 C62 C61 121.2(13) . . ?
C64 C63 C62 119.9(13) . . ?
C64 C63 C631 122.2(14) . . ?
C62 C63 C631 117.6(15) . . ?
C63 C64 C65 121.3(13) . . ?
C66 C65 C64 117.2(13) . . ?
C66 C65 C651 121.0(14) . . ?
C64 C65 C651 121.8(14) . . ?
C65 C66 C61 123.0(14) . . ?
N6 C67 C68 108.9(12) . . ?
N6 C67 C69 113.1(12) . . ?
C68 C67 C69 107.6(12) . . ?
N6 C67 C610 111.0(11) . . ?
C68 C67 C610 110.0(12) . . ?
C69 C67 C610 106.1(13) . . ?
C72 C71 C75 119.5(17) . . ?
C71 C72 C73 121.1(17) . . ?
C72 C73 C74 119.8(18) . . ?
C73 C74 C76 120.4(17) . . ?
C76 C75 C71 121.8(17) . . ?
C75 C76 C74 117.3(15) . . ?
C75 C76 C81 121.3(14) . . ?
C74 C76 C81 121.3(13) . . ?
C82 C81 O1 121.0(13) . . ?
C82 C81 C76 124.8(13) . . ?
O1 C81 C76 114.2(13) . . ?
C81 C82 C87 120.6(13) . . ?
C81 C82 C83 124.3(12) . . ?
C87 C82 C83 114.9(13) . . ?
C84 C83 C82 121.9(12) . . ?
C83 C84 C85 124.5(13) . . ?
C86 C85 C84 110.8(13) . . ?
C86 C85 C91 112.3(11) . . ?
C84 C85 C91 112.1(11) . . ?
C87 C86 C85 123.9(13) . . ?
C86 C87 C82 123.9(13) . . ?
N7 C91 C92 120.9(12) . . ?
N7 C91 C85 118.0(11) . . ?
C92 C91 C85 121.0(12) . . ?
C97 C92 C93 119.7(14) . . ?
C97 C92 C91 119.3(14) . . ?
C93 C92 C91 120.6(13) . . ?
C94 C93 C92 119.0(16) . . ?
C94 C93 C931 121.3(16) . . ?
C92 C93 C931 119.7(13) . . ?
C95 C94 C93 124(2) . . ?
C94 C95 C96 119(2) . . ?
C97 C96 C95 118.8(17) . . ?
C92 C97 C96 119.8(16) . . ?
C92 C97 C971 121.5(14) . . ?
C96 C97 C971 118.6(15) . . ?
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 N7 1.812(13) . ?
Mo1 N2 1.974(11) . ?
Mo1 N1 1.978(10) . ?
Mo1 N3 1.999(11) . ?
Ti1 O1 1.818(10) . ?
Ti1 N5 1.916(11) . ?
Ti1 N4 1.940(11) . ?
Ti1 N6 1.949(12) . ?
O1 C81 1.355(16) . ?
N1 C11 1.485(18) . ?
N1 C17 1.493(16) . ?
C1B O2 1.40(4) . ?
C1B C1A 1.49(5) . ?
C1D C1E 1.22(8) . ?
C1D O2 1.42(5) . ?
N2 C21 1.474(17) . ?
N2 C27 1.499(17) . ?
N3 C31 1.470(19) . ?
N3 C37 1.490(16) . ?
N4 C41 1.457(17) . ?
N4 C47 1.466(17) . ?
N5 C51 1.443(17) . ?
N5 C57 1.532(16) . ?
N6 C61 1.435(16) . ?
N6 C67 1.505(18) . ?
N7 C91 1.337(16) . ?
C11 C16 1.358(18) . ?
C11 C12 1.40(2) . ?
C12 C13 1.36(2) . ?
C13 C14 1.37(2) . ?
C13 C131 1.52(2) . ?
C14 C15 1.40(2) . ?
C15 C16 1.41(2) . ?
C15 C151 1.51(2) . ?
C17 C19 1.520(19) . ?
C17 C18 1.526(19) . ?
C17 C110 1.56(2) . ?
C21 C26 1.381(18) . ?
C21 C22 1.404(19) . ?
C22 C23 1.412(19) . ?
C23 C24 1.38(2) . ?
C23 C231 1.51(2) . ?
C24 C25 1.39(2) . ?
C25 C26 1.378(19) . ?
C25 C251 1.50(2) . ?
C27 C29 1.50(2) . ?
C27 C210 1.505(18) . ?
C27 C28 1.531(19) . ?
C31 C32 1.384(18) . ?
C31 C36 1.40(2) . ?
C32 C33 1.38(2) . ?
C33 C34 1.39(2) . ?
C33 C331 1.50(2) . ?
C34 C35 1.36(2) . ?
C35 C36 1.39(2) . ?
C35 C351 1.48(2) . ?
C37 C38 1.508(18) . ?
C37 C39 1.516(17) . ?
C37 C311 1.53(2) . ?
C41 C42 1.381(19) . ?
C41 C46 1.40(2) . ?
C42 C43 1.39(2) . ?
C43 C44 1.40(2) . ?
C43 C431 1.47(2) . ?
C44 C45 1.40(2) . ?
C45 C46 1.36(2) . ?
C45 C451 1.49(2) . ?
C47 C49 1.528(19) . ?
C47 C48 1.533(18) . ?
C47 C410 1.56(2) . ?
C51 C52 1.37(2) . ?
C51 C56 1.41(2) . ?
C52 C53 1.41(2) . ?
C53 C54 1.35(2) . ?
C53 C551 1.56(2) . ?
C54 C55 1.36(2) . ?
C55 C56 1.38(2) . ?
C55 C531 1.55(2) . ?
C57 C58 1.489(18) . ?
C57 C510 1.543(19) . ?
C57 C59 1.549(17) . ?
C61 C66 1.399(18) . ?
C61 C62 1.408(19) . ?
C62 C63 1.392(19) . ?
C63 C64 1.35(2) . ?
C63 C631 1.53(2) . ?
C64 C65 1.44(2) . ?
C65 C66 1.376(18) . ?
C65 C651 1.49(2) . ?
C67 C68 1.52(2) . ?
C67 C69 1.53(2) . ?
C67 C610 1.55(2) . ?
C71 C72 1.33(2) . ?
C71 C75 1.40(2) . ?
C72 C73 1.34(3) . ?
C73 C74 1.39(2) . ?
C74 C76 1.398(19) . ?
C75 C76 1.33(2) . ?
C76 C81 1.480(19) . ?
C81 C82 1.34(2) . ?
C82 C87 1.439(18) . ?
C82 C83 1.462(18) . ?
C83 C84 1.347(19) . ?
C84 C85 1.496(19) . ?
C85 C86 1.496(18) . ?
C85 C91 1.526(18) . ?
C86 C87 1.33(2) . ?
C91 C92 1.487(18) . ?
C92 C97 1.363(19) . ?
C92 C93 1.403(19) . ?
C93 C94 1.38(2) . ?
C93 C931 1.52(2) . ?
C94 C95 1.31(3) . ?
C95 C96 1.43(3) . ?
C96 C97 1.43(2) . ?
C97 C971 1.50(2) . ?
