#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/88/1518802.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_1518802
loop_
_publ_author_name
'Irene Mendoza'
'Natalia Curado'
'Mario Carrasco'
'Eleuterio Alvarez'
'Riccardo Peloso'
'Amor Rodriguez'
'Ernesto Carmona'
_publ_section_title
;
 Synthesis and structure of mixed carboxylate-aminopyridinate and
 -amidinate complexes of dimolybdenum and ditungsten
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120
_journal_page_last               128
_journal_volume                  424
_journal_year                    2015
_chemical_formula_moiety         'C62 H74 F6 Mo2 N4 O4, C6 H14'
_chemical_formula_sum            'C68 H88 F6 Mo2 N4 O4'
_chemical_formula_weight         1331.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.660(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0604(11)
_cell_length_b                   13.6420(6)
_cell_length_c                   23.0026(10)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.35
_cell_volume                     6596.3(5)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77746
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_correction_T_min  0.8041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0309
_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)+(0.0392P)²+13.3306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                5273
_reflns_number_total             5969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2015-424-120-128-4.cif
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1518802
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'
'-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_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 0.5000 0.160018(18) 0.7500 0.01696(8) Uani 1 2 d S
Mo2 Mo 0.5000 0.313332(18) 0.7500 0.01872(8) Uani 1 2 d S
O1 O 0.60027(7) 0.15101(11) 0.77478(7) 0.0239(3) Uani 1 1 d .
O2 O 0.60154(7) 0.31474(11) 0.77589(7) 0.0253(3) Uani 1 1 d .
N1 N 0.50270(8) 0.16058(13) 0.65452(8) 0.0192(4) Uani 1 1 d .
N2 N 0.49916(9) 0.32966(13) 0.65922(8) 0.0216(4) Uani 1 1 d .
C1 C 0.50758(11) 0.24986(16) 0.62838(11) 0.0231(5) Uani 1 1 d .
C2 C 0.52158(13) 0.25602(18) 0.57173(11) 0.0302(5) Uani 1 1 d .
H2 H 0.5248 0.3182 0.5543 0.036 Uiso 1 1 calc R
C3 C 0.53018(12) 0.17317(19) 0.54317(11) 0.0321(6) Uani 1 1 d .
H3 H 0.5415 0.1765 0.5065 0.039 Uiso 1 1 calc R
C4 C 0.52234(11) 0.08251(17) 0.56801(11) 0.0277(5) Uani 1 1 d .
H4 H 0.5276 0.0237 0.5479 0.033 Uiso 1 1 calc R
C5 C 0.50705(10) 0.07842(16) 0.62160(10) 0.0220(5) Uani 1 1 d .
C6 C 0.49026(11) -0.01876(17) 0.64191(10) 0.0251(5) Uani 1 1 d .
C7 C 0.53764(13) -0.08857(18) 0.66657(12) 0.0323(6) Uani 1 1 d .
C8 C 0.51937(16) -0.18190(19) 0.67859(14) 0.0456(7) Uani 1 1 d .
H8 H 0.5510 -0.2294 0.6965 0.055 Uiso 1 1 calc R
C9 C 0.45619(17) -0.2068(2) 0.66500(15) 0.0512(8) Uani 1 1 d .
H9 H 0.4446 -0.2709 0.6739 0.061 Uiso 1 1 calc R
C10 C 0.40943(15) -0.1390(2) 0.63847(13) 0.0433(7) Uani 1 1 d .
H10 H 0.3660 -0.1575 0.6286 0.052 Uiso 1 1 calc R
C11 C 0.42492(12) -0.04398(18) 0.62596(11) 0.0305(5) Uani 1 1 d .
C12 C 0.60745(13) -0.0666(2) 0.67632(13) 0.0412(7) Uani 1 1 d .
H12 H 0.6115 0.0051 0.6692 0.049 Uiso 1 1 calc R
C13 C 0.64927(15) -0.0900(3) 0.74084(14) 0.0534(8) Uani 1 1 d .
H13A H 0.6339 -0.0535 0.7703 0.080 Uiso 1 1 calc R
H13B H 0.6933 -0.0709 0.7452 0.080 Uiso 1 1 calc R
H13C H 0.6475 -0.1604 0.7484 0.080 Uiso 1 1 calc R
C14 C 0.63114(16) -0.1225(3) 0.62959(15) 0.0618(10) Uani 1 1 d .
H14A H 0.6326 -0.1928 0.6386 0.093 Uiso 1 1 calc R
H14B H 0.6739 -0.0995 0.6317 0.093 Uiso 1 1 calc R
H14C H 0.6021 -0.1108 0.5885 0.093 Uiso 1 1 calc R
C15 C 0.37355(12) 0.0261(2) 0.59015(12) 0.0348(6) Uani 1 1 d .
H15 H 0.3887 0.0945 0.6017 0.042 Uiso 1 1 calc R
C16 C 0.36442(14) 0.0134(3) 0.52205(13) 0.0526(8) Uani 1 1 d .
H16A H 0.4046 0.0269 0.5137 0.079 Uiso 1 1 calc R
H16B H 0.3317 0.0591 0.4988 0.079 Uiso 1 1 calc R
H16C H 0.3510 -0.0540 0.5099 0.079 Uiso 1 1 calc R
C17 C 0.30896(13) 0.0139(3) 0.60146(14) 0.0473(7) Uani 1 1 d .
H17A H 0.2914 -0.0508 0.5871 0.071 Uiso 1 1 calc R
H17B H 0.2797 0.0649 0.5793 0.071 Uiso 1 1 calc R
H17C H 0.3145 0.0198 0.6452 0.071 Uiso 1 1 calc R
C18 C 0.48752(12) 0.42195(17) 0.62659(11) 0.0284(5) Uani 1 1 d .
C19 C 0.42612(14) 0.4410(2) 0.58709(12) 0.0370(6) Uani 1 1 d .
C20 C 0.41481(17) 0.5309(2) 0.55644(14) 0.0506(8) Uani 1 1 d .
H20 H 0.3737 0.5447 0.5294 0.061 Uiso 1 1 calc R
C21 C 0.46239(18) 0.5994(2) 0.56499(14) 0.0549(9) Uani 1 1 d .
H21 H 0.4537 0.6607 0.5446 0.066 Uiso 1 1 calc R
C22 C 0.52255(17) 0.5799(2) 0.60293(14) 0.0490(8) Uani 1 1 d .
H22 H 0.5550 0.6277 0.6078 0.059 Uiso 1 1 calc R
C23 C 0.53698(14) 0.49085(18) 0.63455(12) 0.0357(6) Uani 1 1 d .
C24 C 0.37161(14) 0.3677(2) 0.57476(13) 0.0449(7) Uani 1 1 d .
H24 H 0.3856 0.3125 0.6044 0.054 Uiso 1 1 calc R
C25 C 0.35596(17) 0.3249(3) 0.51023(15) 0.0629(10) Uani 1 1 d .
H25A H 0.3404 0.3772 0.4802 0.094 Uiso 1 1 calc R
H25B H 0.3231 0.2744 0.5047 0.094 Uiso 1 1 calc R
H25C H 0.3944 0.2958 0.5046 0.094 Uiso 1 1 calc R
C26 C 0.31219(16) 0.4127(3) 0.58468(17) 0.0654(10) Uani 1 1 d .
H26A H 0.3228 0.4395 0.6261 0.098 Uiso 1 1 calc R
H26B H 0.2794 0.3621 0.5793 0.098 Uiso 1 1 calc R
H26C H 0.2963 0.4654 0.5550 0.098 Uiso 1 1 calc R
C27 C 0.60392(14) 0.4714(2) 0.67447(13) 0.0426(7) Uani 1 1 d .
H27 H 0.6059 0.4014 0.6877 0.051 Uiso 1 1 calc R
C28 C 0.6216(2) 0.5342(3) 0.73180(17) 0.0724(11) Uani 1 1 d .
H28A H 0.6214 0.6035 0.7205 0.109 Uiso 1 1 calc R
H28B H 0.6642 0.5160 0.7578 0.109 Uiso 1 1 calc R
H28C H 0.5907 0.5235 0.7541 0.109 Uiso 1 1 calc R
C29 C 0.65285(18) 0.4846(3) 0.63949(19) 0.0727(11) Uani 1 1 d .
H29A H 0.6388 0.4480 0.6010 0.109 Uiso 1 1 calc R
H29B H 0.6943 0.4597 0.6643 0.109 Uiso 1 1 calc R
H29C H 0.6566 0.5543 0.6309 0.109 Uiso 1 1 calc R
C30 C 0.62769(11) 0.23228(18) 0.77970(11) 0.0259(5) Uani 1 1 d .
C31 C 0.70001(13) 0.2302(2) 0.79174(14) 0.0423(7) Uani 1 1 d D
F1 F 0.73048(8) 0.22433(17) 0.85133(9) 0.0686(6) Uani 1 1 d D
F2 F 0.72006(9) 0.30907(16) 0.77104(12) 0.0767(7) Uani 1 1 d D
F3 F 0.71777(8) 0.15275(16) 0.76651(11) 0.0681(6) Uani 1 1 d D
C32 C 0.2873(3) 0.8144(5) 0.3830(3) 0.140(3) Uani 1 1 d U
H32A H 0.2426 0.8144 0.3579 0.210 Uiso 1 1 calc R
H32B H 0.3134 0.7853 0.3598 0.210 Uiso 1 1 calc R
H32C H 0.3012 0.8820 0.3940 0.210 Uiso 1 1 calc R
C33 C 0.2945(3) 0.7557(3) 0.4399(3) 0.0945(16) Uani 1 1 d U
H33A H 0.2915 0.6852 0.4292 0.113 Uiso 1 1 calc R
H33B H 0.3375 0.7675 0.4685 0.113 Uiso 1 1 calc R
C34 C 0.24656(19) 0.7788(3) 0.4715(2) 0.0726(11) Uani 1 1 d U
H34A H 0.2036 0.7667 0.4428 0.087 Uiso 1 1 calc R
H34B H 0.2495 0.8494 0.4818 0.087 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'
F F 0.0171 0.0103 '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'
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
Mo2 Mo1 O1 93.33(4) . 2_656
Mo2 Mo1 O1 93.33(4) . .
O1 Mo1 O1 173.34(8) 2_656 .
Mo2 Mo1 N1 89.80(5) . .
O1 Mo1 N1 94.22(6) 2_656 .
O1 Mo1 N1 85.80(6) . .
Mo2 Mo1 N1 89.80(5) . 2_656
O1 Mo1 N1 85.80(6) 2_656 2_656
O1 Mo1 N1 94.22(6) . 2_656
N1 Mo1 N1 179.60(9) . 2_656
Mo1 Mo2 N2 96.10(5) . .
Mo1 Mo2 N2 96.10(5) . 2_656
N2 Mo2 N2 167.79(10) . 2_656
Mo1 Mo2 O2 90.52(4) . .
N2 Mo2 O2 88.19(7) . .
N2 Mo2 O2 91.70(7) 2_656 .
Mo1 Mo2 O2 90.52(4) . 2_656
N2 Mo2 O2 91.70(7) . 2_656
N2 Mo2 O2 88.19(7) 2_656 2_656
O2 Mo2 O2 178.97(8) . 2_656
C30 O1 Mo1 114.22(15) . .
C30 O2 Mo2 115.61(14) . .
C5 N1 C1 116.97(19) . .
C5 N1 Mo1 124.88(14) . .
C1 N1 Mo1 117.73(14) . .
C1 N2 C18 117.54(19) . .
C1 N2 Mo2 118.67(15) . .
C18 N2 Mo2 123.75(14) . .
N2 C1 N1 116.4(2) . .
N2 C1 C2 122.4(2) . .
N1 C1 C2 121.1(2) . .
C3 C2 C1 119.7(2) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 119.3(2) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 119.9(2) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 122.6(2) . .
N1 C5 C6 119.23(19) . .
C4 C5 C6 118.0(2) . .
C7 C6 C11 121.0(2) . .
C7 C6 C5 120.4(2) . .
C11 C6 C5 117.7(2) . .
C8 C7 C6 118.6(3) . .
C8 C7 C12 119.6(2) . .
C6 C7 C12 121.7(2) . .
C9 C8 C7 121.1(3) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 120.3(3) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C9 C10 C11 121.1(3) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C6 117.8(3) . .
C10 C11 C15 120.5(2) . .
C6 C11 C15 121.3(2) . .
C7 C12 C13 113.0(2) . .
C7 C12 C14 110.2(3) . .
C13 C12 C14 110.2(2) . .
C7 C12 H12 107.8 . .
C13 C12 H12 107.8 . .
C14 C12 H12 107.8 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 C16 109.2(2) . .
C11 C15 C17 114.7(2) . .
C16 C15 C17 108.8(2) . .
C11 C15 H15 108.0 . .
C16 C15 H15 108.0 . .
C17 C15 H15 108.0 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 121.1(2) . .
C19 C18 N2 118.7(2) . .
C23 C18 N2 120.3(2) . .
C20 C19 C18 118.5(3) . .
C20 C19 C24 118.1(3) . .
C18 C19 C24 123.4(2) . .
C21 C20 C19 120.9(3) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C22 120.4(3) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C23 121.4(3) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C22 C23 C18 117.7(3) . .
C22 C23 C27 119.6(3) . .
C18 C23 C27 122.6(2) . .
C19 C24 C26 112.0(3) . .
C19 C24 C25 111.3(3) . .
C26 C24 C25 110.3(3) . .
C19 C24 H24 107.7 . .
C26 C24 H24 107.7 . .
C25 C24 H24 107.7 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 C28 112.1(3) . .
C23 C27 C29 112.0(3) . .
C28 C27 C29 110.6(3) . .
C23 C27 H27 107.3 . .
C28 C27 H27 107.3 . .
C29 C27 H27 107.3 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O1 C30 O2 126.0(2) . .
O1 C30 C31 116.6(2) . .
O2 C30 C31 117.4(2) . .
F2 C31 F3 108.7(3) . .
F2 C31 F1 107.7(3) . .
F3 C31 F1 106.2(2) . .
F2 C31 C30 111.6(2) . .
F3 C31 C30 111.5(2) . .
F1 C31 C30 111.0(2) . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C33 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C32 114.2(5) . .
C34 C33 H33A 108.7 . .
C32 C33 H33A 108.7 . .
C34 C33 H33B 108.7 . .
C32 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C33 C34 C34 114.8(5) . 7_566
C33 C34 H34A 108.6 . .
C34 C34 H34A 108.6 7_566 .
C33 C34 H34B 108.6 . .
C34 C34 H34B 108.6 7_566 .
H34A C34 H34B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.0915(4) .
Mo1 O1 2.1138(15) 2_656
Mo1 O1 2.1138(15) .
Mo1 N1 2.2150(18) .
Mo1 N1 2.2150(18) 2_656
Mo2 N2 2.0946(18) .
Mo2 N2 2.0946(18) 2_656
Mo2 O2 2.1361(16) .
Mo2 O2 2.1361(16) 2_656
O1 C30 1.251(3) .
O2 C30 1.255(3) .
N1 C5 1.372(3) .
N1 C1 1.377(3) .
N2 C1 1.343(3) .
N2 C18 1.448(3) .
C1 C2 1.430(3) .
C2 C3 1.349(3) .
C2 H2 0.9500 .
C3 C4 1.395(3) .
C3 H3 0.9500 .
C4 C5 1.374(3) .
C4 H4 0.9500 .
C5 C6 1.489(3) .
C6 C7 1.401(3) .
C6 C11 1.418(3) .
C7 C8 1.388(4) .
C7 C12 1.517(4) .
C8 C9 1.375(5) .
C8 H8 0.9500 .
C9 C10 1.382(5) .
C9 H9 0.9500 .
C10 C11 1.392(4) .
C10 H10 0.9500 .
C11 C15 1.520(4) .
C12 C13 1.525(4) .
C12 C14 1.533(4) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.527(4) .
C15 C17 1.533(4) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.407(4) .
C18 C23 1.409(4) .
C19 C20 1.399(4) .
C19 C24 1.522(4) .
C20 C21 1.375(5) .
C20 H20 0.9500 .
C21 C22 1.375(5) .
C21 H21 0.9500 .
C22 C23 1.402(4) .
C22 H22 0.9500 .
C23 C27 1.507(4) .
C24 C26 1.526(4) .
C24 C25 1.534(4) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.520(4) .
C27 C29 1.540(4) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.535(3) .
C31 F2 1.307(3) .
C31 F3 1.321(4) .
C31 F1 1.334(4) .
C32 C33 1.501(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.488(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C34 1.498(9) 7_566
C34 H34A 0.9900 .
C34 H34B 0.9900 .
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
_geom_torsion_site_symmetry_4
O1 Mo1 Mo2 N2 -92.26(7) 2_656 .
O1 Mo1 Mo2 N2 87.74(7) . .
N1 Mo1 Mo2 N2 1.95(7) . .
N1 Mo1 Mo2 N2 -178.05(7) 2_656 .
O1 Mo1 Mo2 N2 87.74(7) 2_656 2_656
O1 Mo1 Mo2 N2 -92.26(7) . 2_656
N1 Mo1 Mo2 N2 -178.05(7) . 2_656
N1 Mo1 Mo2 N2 1.95(7) 2_656 2_656
O1 Mo1 Mo2 O2 179.51(6) 2_656 .
O1 Mo1 Mo2 O2 -0.49(6) . .
N1 Mo1 Mo2 O2 -86.28(6) . .
N1 Mo1 Mo2 O2 93.72(6) 2_656 .
O1 Mo1 Mo2 O2 -0.49(6) 2_656 2_656
O1 Mo1 Mo2 O2 179.51(6) . 2_656
N1 Mo1 Mo2 O2 93.72(6) . 2_656
N1 Mo1 Mo2 O2 -86.28(6) 2_656 2_656
Mo2 Mo1 O1 C30 -2.15(15) . .
N1 Mo1 O1 C30 87.41(16) . .
N1 Mo1 O1 C30 -92.19(16) 2_656 .
Mo1 Mo2 O2 C30 3.33(15) . .
N2 Mo2 O2 C30 -92.76(16) . .
N2 Mo2 O2 C30 99.45(16) 2_656 .
O1 Mo1 N1 C5 -90.30(17) 2_656 .
O1 Mo1 N1 C5 83.02(17) . .
Mo2 Mo1 N1 C1 4.06(15) . .
O1 Mo1 N1 C1 97.38(15) 2_656 .
O1 Mo1 N1 C1 -89.30(16) . .
Mo1 Mo2 N2 C1 -8.96(17) . .
N2 Mo2 N2 C1 171.04(17) 2_656 .
O2 Mo2 N2 C1 81.37(17) . .
O2 Mo2 N2 C1 -99.66(17) 2_656 .
Mo1 Mo2 N2 C18 168.55(17) . .
N2 Mo2 N2 C18 -11.45(17) 2_656 .
O2 Mo2 N2 C18 -101.13(18) . .
O2 Mo2 N2 C18 77.85(18) 2_656 .
C18 N2 C1 N1 -164.32(19) . .
Mo2 N2 C1 N1 13.3(3) . .
C18 N2 C1 C2 16.4(3) . .
Mo2 N2 C1 C2 -165.98(18) . .
C5 N1 C1 N2 175.84(18) . .
Mo1 N1 C1 N2 -11.2(3) . .
C5 N1 C1 C2 -4.8(3) . .
Mo1 N1 C1 C2 168.11(18) . .
N2 C1 C2 C3 179.3(2) . .
N1 C1 C2 C3 0.0(4) . .
C1 C2 C3 C4 2.9(4) . .
C2 C3 C4 C5 -1.1(4) . .
C1 N1 C5 C4 6.9(3) . .
Mo1 N1 C5 C4 -165.51(17) . .
C1 N1 C5 C6 -168.73(19) . .
Mo1 N1 C5 C6 18.9(3) . .
C3 C4 C5 N1 -4.1(4) . .
C3 C4 C5 C6 171.6(2) . .
N1 C5 C6 C7 -109.7(3) . .
C4 C5 C6 C7 74.5(3) . .
N1 C5 C6 C11 80.9(3) . .
C4 C5 C6 C11 -94.9(3) . .
C11 C6 C7 C8 -3.8(4) . .
C5 C6 C7 C8 -172.9(2) . .
C11 C6 C7 C12 172.0(2) . .
C5 C6 C7 C12 3.0(4) . .
C6 C7 C8 C9 2.0(4) . .
C12 C7 C8 C9 -174.0(3) . .
C7 C8 C9 C10 0.5(5) . .
C8 C9 C10 C11 -1.2(5) . .
C9 C10 C11 C6 -0.6(4) . .
C9 C10 C11 C15 172.8(3) . .
C7 C6 C11 C10 3.2(3) . .
C5 C6 C11 C10 172.5(2) . .
C7 C6 C11 C15 -170.2(2) . .
C5 C6 C11 C15 -0.8(3) . .
C8 C7 C12 C13 -55.7(4) . .
C6 C7 C12 C13 128.5(3) . .
C8 C7 C12 C14 68.0(3) . .
C6 C7 C12 C14 -107.8(3) . .
C10 C11 C15 C16 -88.2(3) . .
C6 C11 C15 C16 85.0(3) . .
C10 C11 C15 C17 34.1(3) . .
C6 C11 C15 C17 -152.7(2) . .
C1 N2 C18 C19 78.7(3) . .
Mo2 N2 C18 C19 -98.9(2) . .
C1 N2 C18 C23 -101.3(3) . .
Mo2 N2 C18 C23 81.1(3) . .
C23 C18 C19 C20 -1.0(4) . .
N2 C18 C19 C20 179.0(2) . .
C23 C18 C19 C24 177.5(2) . .
N2 C18 C19 C24 -2.5(4) . .
C18 C19 C20 C21 -0.5(4) . .
C24 C19 C20 C21 -179.1(3) . .
C19 C20 C21 C22 1.5(5) . .
C20 C21 C22 C23 -1.0(5) . .
C21 C22 C23 C18 -0.5(4) . .
C21 C22 C23 C27 178.5(3) . .
C19 C18 C23 C22 1.5(4) . .
N2 C18 C23 C22 -178.5(2) . .
C19 C18 C23 C27 -177.5(2) . .
N2 C18 C23 C27 2.5(4) . .
C20 C19 C24 C26 -53.8(3) . .
C18 C19 C24 C26 127.7(3) . .
C20 C19 C24 C25 70.2(3) . .
C18 C19 C24 C25 -108.3(3) . .
C22 C23 C27 C28 70.7(3) . .
C18 C23 C27 C28 -110.3(3) . .
C22 C23 C27 C29 -54.2(4) . .
C18 C23 C27 C29 124.8(3) . .
Mo1 O1 C30 O2 5.8(3) . .
Mo1 O1 C30 C31 -174.50(17) . .
Mo2 O2 C30 O1 -6.3(3) . .
Mo2 O2 C30 C31 173.92(17) . .
O1 C30 C31 F2 152.8(3) . .
O2 C30 C31 F2 -27.4(4) . .
O1 C30 C31 F3 31.1(3) . .
O2 C30 C31 F3 -149.1(2) . .
O1 C30 C31 F1 -87.1(3) . .
O2 C30 C31 F1 92.7(3) . .
C32 C33 C34 C34 -179.7(5) . 7_566
