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#$Date: 2016-09-07 18:09:47 +0300 (Wed, 07 Sep 2016) $
#$Revision: 186257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/66/4086602.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_4086602
loop_
_publ_author_name
'Robinson, Thomas P.'
'Johnson, Andrew L.'
'Raithby, Paul R.'
'Kociok-Kohn, Gabriele'
_publ_section_title
;
 N-Heterocyclic Carbene Adducts of Molybdenum Tetracarboxylate Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2494
_journal_paper_doi               10.1021/acs.organomet.6b00386
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C58 H84 Mo2 N4 O8'
_chemical_formula_weight         1157.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                100.6310(10)
_cell_angle_beta                 102.629(2)
_cell_angle_gamma                102.0870(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5480(2)
_cell_length_b                   11.9010(3)
_cell_length_c                   15.0010(4)
_cell_measurement_reflns_used    26722
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.421
_cell_measurement_theta_min      8.516
_cell_volume                     1413.08(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'SHELXL-2013 (Sheldrick, 2013)
;
_computing_structure_refinement
;
 SHELXL-2013 (Sheldrick, 2013)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ and ω 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  0.0688
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26722
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.421
_diffrn_reflns_theta_min         8.516
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       Rod
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0275P)²+0.8304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5396
_reflns_number_total             6165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00386_si_002.cif
_cod_data_source_block           '[Mo2(OAc)4](L4)2_(2d)'
_cod_depositor_comments
'Adding full bibliography for 4086597--4086604.cif.'
_cod_database_code               4086602
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.03175(2) -0.05026(2) 0.44403(2) 0.01696(6) Uani 1 1 d . .
O1 O -0.21770(16) -0.08878(12) 0.35813(9) 0.0212(3) Uani 1 1 d . .
O3 O 0.00360(18) -0.22837(12) 0.46157(10) 0.0256(3) Uani 1 1 d . .
O2 O -0.27916(16) 0.02017(12) 0.47619(9) 0.0214(3) Uani 1 1 d . .
O4 O 0.1201(2) -0.23551(14) 0.34323(11) 0.0335(3) Uani 1 1 d . .
N2 N 0.2253(2) 0.18396(14) 0.37971(11) 0.0221(3) Uani 1 1 d . .
C41 C 0.0657(2) -0.28224(18) 0.40106(14) 0.0243(4) Uani 1 1 d . .
N1 N 0.0794(2) 0.03970(15) 0.26184(11) 0.0217(3) Uani 1 1 d . .
C11 C -0.0249(2) -0.07924(18) 0.20788(13) 0.0236(4) Uani 1 1 d . .
H11 H -0.0506 -0.1241 0.2554 0.028 Uiso 1 1 calc R U
C1 C 0.1184(2) 0.07464(17) 0.35821(13) 0.0201(4) Uani 1 1 d . .
C31 C -0.3190(2) -0.04113(17) 0.39180(13) 0.0215(4) Uani 1 1 d . .
C32 C -0.4903(3) -0.0564(2) 0.33133(15) 0.0286(4) Uani 1 1 d . .
H32A H -0.5000 -0.0986 0.2670 0.043 Uiso 1 1 calc R U
H32B H -0.5107 0.0216 0.3309 0.043 Uiso 1 1 calc R U
H32C H -0.5721 -0.1020 0.3566 0.043 Uiso 1 1 calc R U
C21 C 0.3148(2) 0.24999(17) 0.47776(13) 0.0230(4) Uani 1 1 d . .
H21 H 0.2621 0.2077 0.5198 0.028 Uiso 1 1 calc R U
C22 C 0.4955(3) 0.2448(2) 0.49993(15) 0.0302(5) Uani 1 1 d . .
H22A H 0.5002 0.1621 0.4845 0.045 Uiso 1 1 calc R U
H22B H 0.5489 0.2799 0.5670 0.045 Uiso 1 1 calc R U
H22C H 0.5535 0.2891 0.4625 0.045 Uiso 1 1 calc R U
C2 C 0.1593(3) 0.1271(2) 0.22475(14) 0.0281(4) Uani 1 1 d . .
C12 C 0.0684(3) -0.1475(2) 0.15204(16) 0.0338(5) Uani 1 1 d . .
H12A H 0.1740 -0.1475 0.1939 0.051 Uiso 1 1 calc R U
H12B H 0.0902 -0.1098 0.1016 0.051 Uiso 1 1 calc R U
H12C H 0.0013 -0.2292 0.1246 0.051 Uiso 1 1 calc R U
C13 C -0.1909(3) -0.0746(2) 0.14829(16) 0.0366(5) Uani 1 1 d . .
H13A H -0.2452 -0.0297 0.1879 0.055 Uiso 1 1 calc R U
H13B H -0.2617 -0.1553 0.1208 0.055 Uiso 1 1 calc R U
H13C H -0.1727 -0.0358 0.0978 0.055 Uiso 1 1 calc R U
C23 C 0.2969(3) 0.37650(19) 0.50009(16) 0.0310(5) Uani 1 1 d . .
H23A H 0.1789 0.3750 0.4846 0.046 Uiso 1 1 calc R U
H23B H 0.3525 0.4225 0.4627 0.046 Uiso 1 1 calc R U
H23C H 0.3478 0.4131 0.5672 0.046 Uiso 1 1 calc R U
C3 C 0.2519(3) 0.21806(19) 0.29871(14) 0.0276(4) Uani 1 1 d . .
C4 C 0.1403(3) 0.1205(2) 0.12217(16) 0.0403(6) Uani 1 1 d . .
H4A H 0.2016 0.1958 0.1143 0.060 Uiso 1 1 calc R U
H4B H 0.0225 0.1050 0.0897 0.060 Uiso 1 1 calc R U
H4C H 0.1845 0.0564 0.0953 0.060 Uiso 1 1 calc R U
C42 C 0.0680(3) -0.4081(2) 0.40376(18) 0.0348(5) Uani 1 1 d . .
H42A H 0.1256 -0.4385 0.3587 0.052 Uiso 1 1 calc R U
H42B H -0.0462 -0.4575 0.3871 0.052 Uiso 1 1 calc R U
H42C H 0.1261 -0.4100 0.4673 0.052 Uiso 1 1 calc R U
C6S C 0.4205(4) 0.4619(2) 0.09103(17) 0.0412(6) Uani 1 1 d . .
H6S H 0.4615 0.4081 0.0532 0.049 Uiso 1 1 calc R U
C1S C 0.5307(3) 0.5503(2) 0.16447(17) 0.0383(5) Uani 1 1 d . .
C5 C 0.3567(3) 0.3343(2) 0.29635(17) 0.0401(6) Uani 1 1 d . .
H5A H 0.3751 0.3297 0.2337 0.060 Uiso 1 1 calc R U
H5B H 0.4638 0.3532 0.3435 0.060 Uiso 1 1 calc R U
H5C H 0.3000 0.3963 0.3103 0.060 Uiso 1 1 calc R U
C2S C 0.4666(4) 0.6271(2) 0.21875(18) 0.0423(6) Uani 1 1 d . .
H2S H 0.5402 0.6885 0.2695 0.051 Uiso 1 1 calc R U
C11S C 0.7539(3) 0.2364(2) 0.20856(19) 0.0427(6) Uani 1 1 d . .
C3S C 0.2999(4) 0.6160(2) 0.2005(2) 0.0468(6) Uani 1 1 d . .
H3S H 0.2588 0.6692 0.2389 0.056 Uiso 1 1 calc R U
C5S C 0.2515(4) 0.4506(3) 0.07193(19) 0.0491(7) Uani 1 1 d . .
H5S H 0.1770 0.3896 0.0212 0.059 Uiso 1 1 calc R U
C16S C 0.8565(4) 0.2896(3) 0.1616(2) 0.0498(7) Uani 1 1 d . .
H16S H 0.9653 0.3358 0.1957 0.060 Uiso 1 1 calc R U
C17S C 0.8092(4) 0.2497(3) 0.3119(2) 0.0554(7) Uani 1 1 d . .
H17A H 0.8622 0.1867 0.3246 0.083 Uiso 1 1 calc R U
H17B H 0.7130 0.2442 0.3379 0.083 Uiso 1 1 calc R U
H17C H 0.8889 0.3269 0.3413 0.083 Uiso 1 1 calc R U
C12S C 0.5962(3) 0.1675(3) 0.1556(2) 0.0500(7) Uani 1 1 d . .
H12S H 0.5218 0.1301 0.1864 0.060 Uiso 1 1 calc R U
C4S C 0.1912(4) 0.5289(3) 0.1272(2) 0.0497(7) Uani 1 1 d . .
H4S H 0.0753 0.5221 0.1143 0.060 Uiso 1 1 calc R U
C7S C 0.7149(4) 0.5629(4) 0.1857(3) 0.0664(9) Uani 1 1 d . .
H7S1 H 0.7414 0.4990 0.2141 0.100 Uiso 1 1 calc R U
H7S2 H 0.7741 0.6395 0.2295 0.100 Uiso 1 1 calc R U
H7S3 H 0.7492 0.5583 0.1272 0.100 Uiso 1 1 calc R U
C13S C 0.5468(4) 0.1530(3) 0.0604(2) 0.0606(8) Uani 1 1 d . .
H13S H 0.4401 0.1037 0.0258 0.073 Uiso 1 1 calc R U
C14S C 0.6516(4) 0.2097(3) 0.0130(2) 0.0595(8) Uani 1 1 d . .
H14S H 0.6161 0.2008 -0.0531 0.071 Uiso 1 1 calc R U
C15S C 0.8040(4) 0.2772(3) 0.0634(2) 0.0627(8) Uani 1 1 d . .
H15S H 0.8765 0.3167 0.0327 0.075 Uiso 1 1 calc R U
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'
Mo Mo -1.6832 0.6857 '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'
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
O2 Mo1 Mo1 92.68(4) 2_556 2_556
O2 Mo1 O1 176.94(5) 2_556 .
Mo1 Mo1 O1 90.21(4) 2_556 .
O2 Mo1 O3 85.01(5) 2_556 .
Mo1 Mo1 O3 108.24(4) 2_556 .
O1 Mo1 O3 93.11(5) . .
O2 Mo1 C1 89.96(6) 2_556 .
Mo1 Mo1 C1 107.12(5) 2_556 .
O1 Mo1 C1 90.17(6) . .
O3 Mo1 C1 144.47(6) . .
C31 O1 Mo1 117.90(12) . .
C41 O3 Mo1 106.64(12) . .
C31 O2 Mo1 117.26(12) . 2_556
C1 N2 C3 111.54(16) . .
C1 N2 C21 122.71(15) . .
C3 N2 C21 125.40(16) . .
O4 C41 O3 122.86(18) . .
O4 C41 C42 121.00(19) . .
O3 C41 C42 116.14(18) . .
C1 N1 C2 111.03(16) . .
C1 N1 C11 122.79(16) . .
C2 N1 C11 126.05(16) . .
N1 C11 C12 111.91(17) . .
N1 C11 C13 112.21(17) . .
C12 C11 C13 113.13(18) . .
N1 C11 H11 106.3 . .
C12 C11 H11 106.3 . .
C13 C11 H11 106.3 . .
N2 C1 N1 104.19(15) . .
N2 C1 Mo1 134.15(13) . .
N1 C1 Mo1 121.20(13) . .
O2 C31 O1 121.76(17) . .
O2 C31 C32 118.37(17) . .
O1 C31 C32 119.87(17) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C21 C22 110.58(16) . .
N2 C21 C23 112.84(16) . .
C22 C21 C23 112.65(17) . .
N2 C21 H21 106.8 . .
C22 C21 H21 106.8 . .
C23 C21 H21 106.8 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C3 C2 N1 106.94(17) . .
C3 C2 C4 127.7(2) . .
N1 C2 C4 125.4(2) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C2 C3 N2 106.31(18) . .
C2 C3 C5 127.97(19) . .
N2 C3 C5 125.68(19) . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C5S C6S C1S 120.9(2) . .
C5S C6S H6S 119.5 . .
C1S C6S H6S 119.5 . .
C6S C1S C2S 118.1(2) . .
C6S C1S C7S 121.1(3) . .
C2S C1S C7S 120.8(3) . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3S C2S C1S 121.2(3) . .
C3S C2S H2S 119.4 . .
C1S C2S H2S 119.4 . .
C16S C11S C12S 117.5(3) . .
C16S C11S C17S 121.2(3) . .
C12S C11S C17S 121.3(3) . .
C2S C3S C4S 120.5(3) . .
C2S C3S H3S 119.7 . .
C4S C3S H3S 119.7 . .
C6S C5S C4S 119.7(3) . .
C6S C5S H5S 120.2 . .
C4S C5S H5S 120.2 . .
C11S C16S C15S 121.3(3) . .
C11S C16S H16S 119.4 . .
C15S C16S H16S 119.4 . .
C11S C17S H17A 109.5 . .
C11S C17S H17B 109.5 . .
H17A C17S H17B 109.5 . .
C11S C17S H17C 109.5 . .
H17A C17S H17C 109.5 . .
H17B C17S H17C 109.5 . .
C13S C12S C11S 121.3(3) . .
C13S C12S H12S 119.4 . .
C11S C12S H12S 119.4 . .
C3S C4S C5S 119.6(3) . .
C3S C4S H4S 120.2 . .
C5S C4S H4S 120.2 . .
C1S C7S H7S1 109.5 . .
C1S C7S H7S2 109.5 . .
H7S1 C7S H7S2 109.5 . .
C1S C7S H7S3 109.5 . .
H7S1 C7S H7S3 109.5 . .
H7S2 C7S H7S3 109.5 . .
C12S C13S C14S 120.9(3) . .
C12S C13S H13S 119.5 . .
C14S C13S H13S 119.5 . .
C15S C14S C13S 118.4(3) . .
C15S C14S H14S 120.8 . .
C13S C14S H14S 120.8 . .
C14S C15S C16S 120.6(3) . .
C14S C15S H15S 119.7 . .
C16S C15S H15S 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 2.1097(13) 2_556
Mo1 Mo1 2.1154(3) 2_556
Mo1 O1 2.1421(13) .
Mo1 O3 2.1540(14) .
Mo1 C1 2.2535(19) .
O1 C31 1.272(2) .
O3 C41 1.287(3) .
O2 C31 1.272(2) .
O2 Mo1 2.1098(13) 2_556
O4 C41 1.234(3) .
N2 C1 1.360(3) .
N2 C3 1.399(2) .
N2 C21 1.482(2) .
C41 C42 1.510(3) .
N1 C1 1.372(2) .
N1 C2 1.393(3) .
N1 C11 1.479(3) .
C11 C12 1.520(3) .
C11 C13 1.520(3) .
C11 H11 1.0000 .
C31 C32 1.499(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C21 C22 1.524(3) .
C21 C23 1.528(3) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C2 C3 1.357(3) .
C2 C4 1.497(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C3 C5 1.494(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C6S C5S 1.382(4) .
C6S C1S 1.383(4) .
C6S H6S 0.9500 .
C1S C2S 1.389(4) .
C1S C7S 1.506(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C2S C3S 1.364(4) .
C2S H2S 0.9500 .
C11S C16S 1.367(4) .
C11S C12S 1.396(4) .
C11S C17S 1.487(4) .
C3S C4S 1.370(4) .
C3S H3S 0.9500 .
C5S C4S 1.387(4) .
C5S H5S 0.9500 .
C16S C15S 1.413(5) .
C16S H16S 0.9500 .
C17S H17A 0.9800 .
C17S H17B 0.9800 .
C17S H17C 0.9800 .
C12S C13S 1.364(4) .
C12S H12S 0.9500 .
C4S H4S 0.9500 .
C7S H7S1 0.9800 .
C7S H7S2 0.9800 .
C7S H7S3 0.9800 .
C13S C14S 1.402(5) .
C13S H13S 0.9500 .
C14S C15S 1.350(5) .
C14S H14S 0.9500 .
C15S H15S 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Mo1 O3 C41 O4 -3.5(2) .
Mo1 O3 C41 C42 176.91(15) .
C1 N1 C11 C12 -118.8(2) .
C2 N1 C11 C12 56.7(3) .
C1 N1 C11 C13 112.8(2) .
C2 N1 C11 C13 -71.8(3) .
C3 N2 C1 N1 0.7(2) .
C21 N2 C1 N1 -172.86(16) .
C3 N2 C1 Mo1 172.67(15) .
C21 N2 C1 Mo1 -0.9(3) .
C2 N1 C1 N2 -0.9(2) .
C11 N1 C1 N2 175.20(16) .
C2 N1 C1 Mo1 -174.18(13) .
C11 N1 C1 Mo1 1.9(2) .
Mo1 O2 C31 O1 4.2(2) 2_556
Mo1 O2 C31 C32 -175.55(13) 2_556
Mo1 O1 C31 O2 -5.4(2) .
Mo1 O1 C31 C32 174.41(14) .
C1 N2 C21 C22 103.6(2) .
C3 N2 C21 C22 -69.0(2) .
C1 N2 C21 C23 -129.20(19) .
C3 N2 C21 C23 58.2(3) .
C1 N1 C2 C3 0.8(2) .
C11 N1 C2 C3 -175.14(18) .
C1 N1 C2 C4 -177.8(2) .
C11 N1 C2 C4 6.3(3) .
N1 C2 C3 N2 -0.3(2) .
C4 C2 C3 N2 178.2(2) .
N1 C2 C3 C5 -178.0(2) .
C4 C2 C3 C5 0.5(4) .
C1 N2 C3 C2 -0.2(2) .
C21 N2 C3 C2 173.10(18) .
C1 N2 C3 C5 177.5(2) .
C21 N2 C3 C5 -9.2(3) .
C5S C6S C1S C2S 0.3(4) .
C5S C6S C1S C7S 179.9(3) .
C6S C1S C2S C3S 0.0(4) .
C7S C1S C2S C3S -179.6(3) .
C1S C2S C3S C4S -0.5(4) .
C1S C6S C5S C4S -0.1(4) .
C12S C11S C16S C15S 1.1(4) .
C17S C11S C16S C15S -179.9(3) .
C16S C11S C12S C13S 0.6(4) .
C17S C11S C12S C13S -178.4(3) .
C2S C3S C4S C5S 0.7(4) .
C6S C5S C4S C3S -0.4(4) .
C11S C12S C13S C14S -1.9(5) .
C12S C13S C14S C15S 1.4(5) .
C13S C14S C15S C16S 0.4(5) .
C11S C16S C15S C14S -1.6(5) .
