#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:59:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178676 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/87/4078771.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_4078771
loop_
_publ_author_name
'Yuan, Jian'
'Schrock, Richard R.'
'Müller, Peter'
'Axtell, Jonathan C.'
'Dobereiner, Graham E.'
_publ_section_title
;
 Pentafluorophenylimido Alkylidene Complexes of Molybdenum and Tungsten
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              4650
_journal_paper_doi               10.1021/om300408n
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C57 H15 F35 Mo N O2'
_chemical_formula_weight         1506.64
_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                78.843(2)
_cell_angle_beta                 89.461(2)
_cell_angle_gamma                83.898(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4821(8)
_cell_length_b                   11.2068(10)
_cell_length_c                   25.015(2)
_cell_measurement_reflns_used    9094
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.95
_cell_measurement_theta_min      2.32
_cell_volume                     2593.0(4)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatech ImuS multilayer optics'
_diffrn_radiation_source         'ImuS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            118377
_diffrn_reflns_theta_full        30.80
_diffrn_reflns_theta_max         30.80
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1474
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         16249
_refine_ls_number_restraints     654
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0326P)²+3.1414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                13558
_reflns_number_total             16249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300408n_si_002.cif
_cod_data_source_block           x12036
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078771
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 0.737524(16) 0.829407(13) 0.773592(6) 0.01623(4) Uani 1 1 d .
C1 C 0.5398(2) 0.87043(17) 0.78002(8) 0.0229(4) Uani 1 1 d D
H1 H 0.494(2) 0.7935(17) 0.7784(10) 0.027 Uiso 1 1 d D
C2 C 0.4300(2) 0.96939(19) 0.79291(9) 0.0270(4) Uani 1 1 d .
C3 C 0.5011(2) 1.0711(2) 0.81204(11) 0.0335(5) Uani 1 1 d .
H3A H 0.5599 1.1102 0.7828 0.050 Uiso 1 1 calc R
H3B H 0.5606 1.0357 0.8442 0.050 Uiso 1 1 calc R
H3C H 0.4280 1.1321 0.8213 0.050 Uiso 1 1 calc R
C4 C 0.3371(2) 0.9124(2) 0.84010(10) 0.0353(5) Uani 1 1 d .
H4A H 0.2622 0.9744 0.8473 0.053 Uiso 1 1 calc R
H4B H 0.3960 0.8825 0.8729 0.053 Uiso 1 1 calc R
H4C H 0.2940 0.8440 0.8300 0.053 Uiso 1 1 calc R
C5 C 0.3355(2) 1.01850(19) 0.74227(9) 0.0282(4) Uani 1 1 d .
C6 C 0.2516(2) 0.9405(2) 0.72245(11) 0.0353(5) Uani 1 1 d .
H6 H 0.2590 0.8563 0.7390 0.042 Uiso 1 1 calc R
C7 C 0.1581(3) 0.9841(2) 0.67918(12) 0.0426(6) Uani 1 1 d .
H7 H 0.1015 0.9300 0.6665 0.051 Uiso 1 1 calc R
C8 C 0.1469(3) 1.1068(2) 0.65440(12) 0.0422(6) Uani 1 1 d .
H8 H 0.0818 1.1373 0.6251 0.051 Uiso 1 1 calc R
C9 C 0.2309(3) 1.1839(2) 0.67266(12) 0.0405(6) Uani 1 1 d .
H9 H 0.2249 1.2676 0.6553 0.049 Uiso 1 1 calc R
C10 C 0.3243(2) 1.1406(2) 0.71612(10) 0.0339(5) Uani 1 1 d .
H10 H 0.3813 1.1951 0.7282 0.041 Uiso 1 1 calc R
N1 N 0.80226(18) 0.96137(14) 0.78295(7) 0.0219(3) Uani 1 1 d .
C11 C 0.8695(2) 1.06550(16) 0.78091(8) 0.0217(4) Uani 1 1 d .
C12 C 0.8448(2) 1.16553(18) 0.73789(8) 0.0260(4) Uani 1 1 d .
F1 F 0.74737(16) 1.16406(12) 0.69985(5) 0.0361(3) Uani 1 1 d .
C13 C 0.9193(3) 1.26656(18) 0.73355(9) 0.0296(4) Uani 1 1 d .
F2 F 0.89675(18) 1.35895(12) 0.69060(6) 0.0432(4) Uani 1 1 d .
C14 C 1.0177(2) 1.27139(18) 0.77326(10) 0.0298(4) Uani 1 1 d .
F3 F 1.09220(15) 1.36781(12) 0.76894(7) 0.0402(3) Uani 1 1 d .
C15 C 1.0391(2) 1.17719(18) 0.81796(9) 0.0274(4) Uani 1 1 d .
F4 F 1.13029(15) 1.18497(12) 0.85739(6) 0.0393(3) Uani 1 1 d .
C16 C 0.9659(2) 1.07536(17) 0.82148(8) 0.0236(4) Uani 1 1 d .
F5 F 0.98826(14) 0.98441(11) 0.86459(5) 0.0317(3) Uani 1 1 d .
O1 O 0.77843(14) 0.79801(11) 0.70270(5) 0.0191(2) Uani 1 1 d U
C21 C 0.7398(2) 0.78462(16) 0.65026(7) 0.0186(3) Uani 1 1 d U
C22 C 0.6496(2) 0.90354(17) 0.62343(8) 0.0228(4) Uani 1 1 d U
C23 C 0.7116(2) 1.01279(17) 0.61582(8) 0.0247(4) Uani 1 1 d U
F6 F 0.84731(13) 1.01160(10) 0.63028(5) 0.0285(3) Uani 1 1 d U
C24 C 0.6403(3) 1.12422(18) 0.59176(8) 0.0327(5) Uani 1 1 d U
F7 F 0.70643(18) 1.22592(11) 0.58486(6) 0.0416(4) Uani 1 1 d U
C25 C 0.5024(3) 1.1292(2) 0.57374(9) 0.0423(6) Uani 1 1 d U
F8 F 0.4334(2) 1.23631(14) 0.54967(6) 0.0605(5) Uani 1 1 d U
C26 C 0.4377(3) 1.0244(2) 0.58060(11) 0.0436(6) Uani 1 1 d U
F9 F 0.3048(2) 1.02605(17) 0.56212(8) 0.0661(6) Uani 1 1 d U
C27 C 0.5083(3) 0.9137(2) 0.60665(10) 0.0326(5) Uani 1 1 d U
F10 F 0.43274(15) 0.81736(13) 0.61392(7) 0.0454(4) Uani 1 1 d U
C28 C 0.66330(19) 0.66895(16) 0.65131(7) 0.0188(3) Uani 1 1 d U
C29 C 0.6233(2) 0.59089(17) 0.69771(7) 0.0204(3) Uani 1 1 d U
F11 F 0.63828(13) 0.61397(11) 0.74807(5) 0.0260(2) Uani 1 1 d U
C30 C 0.5643(2) 0.48399(18) 0.69526(8) 0.0246(4) Uani 1 1 d U
F12 F 0.53177(16) 0.40922(12) 0.74110(5) 0.0372(3) Uani 1 1 d U
C31 C 0.5381(2) 0.45409(18) 0.64568(9) 0.0251(4) Uani 1 1 d U
F13 F 0.47764(15) 0.35277(12) 0.64335(6) 0.0350(3) Uani 1 1 d U
C32 C 0.5719(2) 0.53112(18) 0.59842(8) 0.0245(4) Uani 1 1 d U
F14 F 0.54245(15) 0.50588(12) 0.55013(5) 0.0334(3) Uani 1 1 d U
C33 C 0.6350(2) 0.63456(17) 0.60206(8) 0.0226(4) Uani 1 1 d U
F15 F 0.66365(15) 0.70889(11) 0.55526(5) 0.0310(3) Uani 1 1 d U
C34 C 0.8830(2) 0.76082(16) 0.62107(8) 0.0211(3) Uani 1 1 d U
C35 C 0.9199(2) 0.81721(18) 0.56899(8) 0.0269(4) Uani 1 1 d U
F16 F 0.82864(16) 0.89967(12) 0.53702(5) 0.0352(3) Uani 1 1 d U
C36 C 1.0517(3) 0.7917(2) 0.54680(10) 0.0350(5) Uani 1 1 d U
F17 F 1.08073(19) 0.85027(15) 0.49669(6) 0.0506(4) Uani 1 1 d U
C37 C 1.1512(3) 0.7064(2) 0.57594(11) 0.0372(5) Uani 1 1 d U
F18 F 1.27839(16) 0.68162(16) 0.55462(7) 0.0525(4) Uani 1 1 d U
C38 C 1.1177(2) 0.6455(2) 0.62685(10) 0.0332(5) Uani 1 1 d U
F19 F 1.21176(15) 0.55872(15) 0.65524(7) 0.0473(4) Uani 1 1 d U
C39 C 0.9859(2) 0.67218(18) 0.64881(9) 0.0249(4) Uani 1 1 d U
F20 F 0.95923(14) 0.60658(11) 0.69781(5) 0.0291(3) Uani 1 1 d U
O2 O 0.78644(14) 0.68902(12) 0.83021(5) 0.0190(2) Uani 1 1 d U
C41 C 0.85449(19) 0.62982(16) 0.87908(7) 0.0170(3) Uani 1 1 d U
C42 C 0.8418(2) 0.71839(16) 0.91926(7) 0.0196(3) Uani 1 1 d U
C43 C 0.7063(2) 0.77495(17) 0.92723(8) 0.0233(4) Uani 1 1 d U
F21 F 0.59362(12) 0.74148(11) 0.90451(5) 0.0271(2) Uani 1 1 d U
C44 C 0.6817(2) 0.86044(18) 0.96021(8) 0.0282(4) Uani 1 1 d U
F22 F 0.54987(15) 0.91217(12) 0.96543(6) 0.0377(3) Uani 1 1 d U
C45 C 0.7924(3) 0.88879(19) 0.98865(9) 0.0324(5) Uani 1 1 d U
F23 F 0.76912(18) 0.96673(13) 1.02292(6) 0.0448(4) Uani 1 1 d U
C46 C 0.9271(3) 0.83311(19) 0.98326(9) 0.0301(4) Uani 1 1 d U
F24 F 1.03589(17) 0.85605(13) 1.01218(6) 0.0418(3) Uani 1 1 d U
C47 C 0.9513(2) 0.75040(17) 0.94832(8) 0.0237(4) Uani 1 1 d U
F25 F 1.08630(13) 0.70199(11) 0.94531(5) 0.0294(3) Uani 1 1 d U
C48 C 1.01005(19) 0.58491(16) 0.86804(7) 0.0175(3) Uani 1 1 d U
C49 C 1.0852(2) 0.63388(16) 0.82225(8) 0.0200(3) Uani 1 1 d U
F26 F 1.03256(13) 0.73419(11) 0.78637(5) 0.0281(3) Uani 1 1 d U
C50 C 1.2200(2) 0.58409(19) 0.81125(8) 0.0250(4) Uani 1 1 d U
F27 F 1.28680(14) 0.63304(13) 0.76619(5) 0.0360(3) Uani 1 1 d U
C51 C 1.2853(2) 0.48371(19) 0.84639(8) 0.0257(4) Uani 1 1 d U
F28 F 1.41491(14) 0.43511(14) 0.83597(6) 0.0406(3) Uani 1 1 d U
C52 C 1.2164(2) 0.43378(17) 0.89270(8) 0.0223(4) Uani 1 1 d U
F29 F 1.27954(13) 0.33670(11) 0.92692(5) 0.0296(3) Uani 1 1 d U
C53 C 1.0826(2) 0.48524(17) 0.90298(7) 0.0197(3) Uani 1 1 d U
F30 F 1.02307(12) 0.43722(11) 0.95011(5) 0.0264(2) Uani 1 1 d U
C54 C 0.77628(19) 0.51402(16) 0.89831(7) 0.0184(3) Uani 1 1 d U
C55 C 0.7150(2) 0.47766(17) 0.94894(8) 0.0208(3) Uani 1 1 d U
F31 F 0.72187(13) 0.54147(11) 0.98882(5) 0.0260(2) Uani 1 1 d U
C56 C 0.6482(2) 0.37139(19) 0.96214(8) 0.0260(4) Uani 1 1 d U
F32 F 0.59215(15) 0.34213(13) 1.01150(5) 0.0359(3) Uani 1 1 d U
C57 C 0.6428(2) 0.29646(18) 0.92497(9) 0.0274(4) Uani 1 1 d U
F33 F 0.57910(15) 0.19388(12) 0.93685(6) 0.0392(3) Uani 1 1 d U
C58 C 0.7032(2) 0.32819(18) 0.87460(9) 0.0243(4) Uani 1 1 d U
F34 F 0.69836(14) 0.25641(11) 0.83787(6) 0.0327(3) Uani 1 1 d U
C59 C 0.76881(19) 0.43458(17) 0.86204(8) 0.0201(3) Uani 1 1 d U
F35 F 0.83032(13) 0.45749(10) 0.81305(5) 0.0241(2) Uani 1 1 d U
C1S C 0.0297(4) 0.4145(2) 0.54608(12) 0.0558(8) Uani 1 1 d U
H1S H 0.0499 0.3550 0.5784 0.067 Uiso 1 1 calc R
C2S C 0.1383(3) 0.4610(3) 0.51537(14) 0.0530(7) Uani 1 1 d U
H2S H 0.2341 0.4337 0.5260 0.064 Uiso 1 1 calc R
C3S C 0.1075(4) 0.5468(3) 0.46940(15) 0.0569(8) Uani 1 1 d U
H3S H 0.1824 0.5801 0.4479 0.068 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'
F F 0.0171 0.0103 '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
N1 Mo1 C1 101.24(8) . .
N1 Mo1 O1 111.41(7) . .
C1 Mo1 O1 109.81(7) . .
N1 Mo1 O2 115.05(7) . .
C1 Mo1 O2 105.55(7) . .
O1 Mo1 O2 112.85(5) . .
C2 C1 Mo1 142.98(15) . .
C2 C1 H1 110.6(14) . .
Mo1 C1 H1 105.9(14) . .
C1 C2 C5 108.51(17) . .
C1 C2 C3 111.15(17) . .
C5 C2 C3 112.22(18) . .
C1 C2 C4 108.78(17) . .
C5 C2 C4 108.83(17) . .
C3 C2 C4 107.28(19) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
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 . .
C10 C5 C6 117.7(2) . .
C10 C5 C2 122.3(2) . .
C6 C5 C2 119.87(19) . .
C7 C6 C5 121.2(2) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 120.0(2) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C9 C8 C7 119.5(2) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 120.6(2) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C5 121.0(2) . .
C9 C10 H10 119.5 . .
C5 C10 H10 119.5 . .
C11 N1 Mo1 168.31(15) . .
N1 C11 C12 121.26(18) . .
N1 C11 C16 121.66(17) . .
C12 C11 C16 117.07(17) . .
F1 C12 C13 118.92(19) . .
F1 C12 C11 119.55(18) . .
C13 C12 C11 121.53(19) . .
F2 C13 C14 120.22(19) . .
F2 C13 C12 119.9(2) . .
C14 C13 C12 119.84(19) . .
F3 C14 C15 119.5(2) . .
F3 C14 C13 120.3(2) . .
C15 C14 C13 120.19(19) . .
F4 C15 C14 119.80(19) . .
F4 C15 C16 120.65(19) . .
C14 C15 C16 119.5(2) . .
F5 C16 C15 119.09(18) . .
F5 C16 C11 119.26(17) . .
C15 C16 C11 121.66(18) . .
C21 O1 Mo1 153.24(12) . .
O1 C21 C22 107.44(14) . .
O1 C21 C28 112.30(14) . .
C22 C21 C28 112.94(15) . .
O1 C21 C34 104.93(14) . .
C22 C21 C34 113.70(15) . .
C28 C21 C34 105.34(14) . .
C23 C22 C27 115.59(18) . .
C23 C22 C21 118.29(17) . .
C27 C22 C21 126.10(18) . .
F6 C23 C24 117.42(19) . .
F6 C23 C22 119.69(17) . .
C24 C23 C22 122.8(2) . .
F7 C24 C25 120.4(2) . .
F7 C24 C23 120.0(2) . .
C25 C24 C23 119.6(2) . .
F8 C25 C26 120.6(3) . .
F8 C25 C24 119.9(3) . .
C26 C25 C24 119.5(2) . .
F9 C26 C25 120.7(2) . .
F9 C26 C27 118.8(3) . .
C25 C26 C27 120.6(2) . .
F10 C27 C26 115.8(2) . .
F10 C27 C22 122.30(19) . .
C26 C27 C22 121.9(2) . .
C29 C28 C33 115.26(17) . .
C29 C28 C21 125.79(16) . .
C33 C28 C21 118.90(16) . .
F11 C29 C30 115.45(17) . .
F11 C29 C28 122.38(16) . .
C30 C29 C28 122.17(17) . .
F12 C30 C31 119.41(18) . .
F12 C30 C29 120.21(18) . .
C31 C30 C29 120.38(18) . .
F13 C31 C30 120.28(18) . .
F13 C31 C32 120.31(18) . .
C30 C31 C32 119.39(18) . .
F14 C32 C33 120.83(18) . .
F14 C32 C31 120.12(18) . .
C33 C32 C31 119.04(17) . .
F15 C33 C32 117.48(17) . .
F15 C33 C28 118.74(17) . .
C32 C33 C28 123.69(18) . .
C35 C34 C39 115.39(18) . .
C35 C34 C21 126.76(17) . .
C39 C34 C21 117.84(17) . .
F16 C35 C36 115.91(19) . .
F16 C35 C34 121.51(19) . .
C36 C35 C34 122.6(2) . .
F17 C36 C37 120.3(2) . .
F17 C36 C35 119.4(2) . .
C37 C36 C35 120.2(2) . .
F18 C37 C36 120.3(2) . .
F18 C37 C38 120.5(2) . .
C36 C37 C38 119.2(2) . .
F19 C38 C37 120.2(2) . .
F19 C38 C39 119.7(2) . .
C37 C38 C39 120.1(2) . .
F20 C39 C38 116.75(19) . .
F20 C39 C34 120.82(18) . .
C38 C39 C34 122.4(2) . .
C41 O2 Mo1 152.85(12) . .
O2 C41 C42 108.38(14) . .
O2 C41 C48 110.01(14) . .
C42 C41 C48 112.96(15) . .
O2 C41 C54 104.88(14) . .
C42 C41 C54 113.23(14) . .
C48 C41 C54 107.06(14) . .
C47 C42 C43 115.71(17) . .
C47 C42 C41 126.96(17) . .
C43 C42 C41 117.32(17) . .
F21 C43 C44 117.45(18) . .
F21 C43 C42 119.50(17) . .
C44 C43 C42 123.0(2) . .
F22 C44 C45 120.53(19) . .
F22 C44 C43 119.9(2) . .
C45 C44 C43 119.6(2) . .
F23 C45 C44 120.3(2) . .
F23 C45 C46 120.1(2) . .
C44 C45 C46 119.57(19) . .
F24 C46 C45 120.58(19) . .
F24 C46 C47 119.2(2) . .
C45 C46 C47 120.3(2) . .
F25 C47 C42 122.22(17) . .
F25 C47 C46 115.92(18) . .
C42 C47 C46 121.85(19) . .
C49 C48 C53 115.19(16) . .
C49 C48 C41 123.90(16) . .
C53 C48 C41 120.81(15) . .
F26 C49 C50 115.64(16) . .
F26 C49 C48 122.13(16) . .
C50 C49 C48 122.22(17) . .
F27 C50 C51 119.79(18) . .
F27 C50 C49 119.99(17) . .
C51 C50 C49 120.22(18) . .
F28 C51 C52 119.86(18) . .
F28 C51 C50 120.53(18) . .
C52 C51 C50 119.61(18) . .
F29 C52 C51 119.77(17) . .
F29 C52 C53 121.06(17) . .
C51 C52 C53 119.17(17) . .
F30 C53 C52 116.80(16) . .
F30 C53 C48 119.64(16) . .
C52 C53 C48 123.53(17) . .
C55 C54 C59 115.23(17) . .
C55 C54 C41 127.26(16) . .
C59 C54 C41 117.48(16) . .
F31 C55 C56 115.77(17) . .
F31 C55 C54 121.56(17) . .
C56 C55 C54 122.62(18) . .
F32 C56 C57 120.60(18) . .
F32 C56 C55 119.35(19) . .
C57 C56 C55 120.04(18) . .
F33 C57 C56 120.98(19) . .
F33 C57 C58 119.7(2) . .
C56 C57 C58 119.33(18) . .
F34 C58 C57 120.07(18) . .
F34 C58 C59 120.03(18) . .
C57 C58 C59 119.90(19) . .
F35 C59 C58 116.76(17) . .
F35 C59 C54 120.33(16) . .
C58 C59 C54 122.87(17) . .
C3S C1S C2S 120.3(3) 2_566 .
C3S C1S H1S 119.8 2_566 .
C2S C1S H1S 119.8 . .
C3S C2S C1S 119.1(3) . .
C3S C2S H2S 120.4 . .
C1S C2S H2S 120.4 . .
C2S C3S C1S 120.5(3) . 2_566
C2S C3S H3S 119.7 . .
C1S C3S H3S 119.7 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 1.7172(16) .
Mo1 C1 1.896(2) .
Mo1 O1 1.9022(13) .
Mo1 O2 1.9212(12) .
C1 C2 1.518(3) .
C1 H1 1.011(16) .
C2 C5 1.535(3) .
C2 C3 1.537(3) .
C2 C4 1.545(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C10 1.391(3) .
C5 C6 1.402(3) .
C6 C7 1.385(3) .
C6 H6 0.9500 .
C7 C8 1.388(3) .
C7 H7 0.9500 .
C8 C9 1.377(4) .
C8 H8 0.9500 .
C9 C10 1.387(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
N1 C11 1.380(2) .
C11 C12 1.397(3) .
C11 C16 1.400(3) .
C12 F1 1.336(2) .
C12 C13 1.383(3) .
C13 F2 1.341(2) .
C13 C14 1.382(3) .
C14 F3 1.340(2) .
C14 C15 1.381(3) .
C15 F4 1.340(2) .
C15 C16 1.385(3) .
C16 F5 1.334(2) .
O1 C21 1.405(2) .
C21 C22 1.543(3) .
C21 C28 1.547(2) .
C21 C34 1.558(3) .
C22 C23 1.393(3) .
C22 C27 1.394(3) .
C23 F6 1.338(2) .
C23 C24 1.384(3) .
C24 F7 1.340(3) .
C24 C25 1.379(4) .
C25 F8 1.339(2) .
C25 C26 1.363(4) .
C26 F9 1.343(3) .
C26 C27 1.390(3) .
C27 F10 1.341(3) .
C28 C29 1.388(3) .
C28 C33 1.397(2) .
C29 F11 1.346(2) .
C29 C30 1.387(3) .
C30 F12 1.337(2) .
C30 C31 1.377(3) .
C31 F13 1.337(2) .
C31 C32 1.379(3) .
C32 F14 1.332(2) .
C32 C33 1.378(3) .
C33 F15 1.343(2) .
C34 C35 1.392(3) .
C34 C39 1.400(3) .
C35 F16 1.342(3) .
C35 C36 1.387(3) .
C36 F17 1.339(3) .
C36 C37 1.373(4) .
C37 F18 1.338(3) .
C37 C38 1.375(4) .
C38 F19 1.344(3) .
C38 C39 1.387(3) .
C39 F20 1.338(2) .
O2 C41 1.400(2) .
C41 C42 1.539(2) .
C41 C48 1.547(2) .
C41 C54 1.556(2) .
C42 C47 1.389(3) .
C42 C43 1.401(3) .
C43 F21 1.336(2) .
C43 C44 1.381(3) .
C44 F22 1.337(2) .
C44 C45 1.371(3) .
C45 F23 1.339(2) .
C45 C46 1.378(3) .
C46 F24 1.340(3) .
C46 C47 1.393(3) .
C47 F25 1.343(2) .
C48 C49 1.395(2) .
C48 C53 1.398(2) .
C49 F26 1.348(2) .
C49 C50 1.386(3) .
C50 F27 1.340(2) .
C50 C51 1.379(3) .
C51 F28 1.335(2) .
C51 C52 1.377(3) .
C52 F29 1.336(2) .
C52 C53 1.380(3) .
C53 F30 1.343(2) .
C54 C55 1.395(3) .
C54 C59 1.396(3) .
C55 F31 1.341(2) .
C55 C56 1.390(3) .
C56 F32 1.335(2) .
C56 C57 1.373(3) .
C57 F33 1.336(2) .
C57 C58 1.378(3) .
C58 F34 1.337(2) .
C58 C59 1.384(3) .
C59 F35 1.343(2) .
C1S C3S 1.362(5) 2_566
C1S C2S 1.366(5) .
C1S H1S 0.9500 .
C2S C3S 1.361(5) .
C2S H2S 0.9500 .
C3S C1S 1.362(5) 2_566
C3S H3S 0.9500 .
