# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_reiro17_0m
_database_code_depnum_ccdc_archive 'CCDC 1441618'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H11 F3 Mo O3'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C16 H11 F3 Mo O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         404.19
_chemical_compound_source        'see text'

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'
Mo Mo -1.6832 0.6857 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   7.1145(2)
_cell_length_b                   7.6417(2)
_cell_length_c                   15.3159(5)
_cell_angle_alpha                93.275(1)
_cell_angle_beta                 97.569(1)
_cell_angle_gamma                113.744(1)
_cell_volume                     749.96(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.7032
_cell_measurement_theta_max      25.3789
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.115
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    0.918
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.5108
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Kaposi
scanspeed                           3 s per frame
dx                                  35 mm
3555 frames measured in 6 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            26413
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             2700
# number of observed reflections (> n sig(I))
_reflns_number_gt                2583
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0189P)²+1.2058P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    noref

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         2700
_refine_ls_number_parameters     254
_refine_ls_number_restraints     70
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.074

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo Uani 0.60535(3) 0.83972(3) 0.66421(2) 1.000 0.0213(1) d . . .
F1 F Uani 0.8404(3) 1.3537(2) 0.77678(10) 1.000 0.0363(5) d . . .
F2 F Uani 0.9627(3) 1.3823(2) 0.91471(11) 1.000 0.0406(5) d . . .
F3 F Uani 0.8078(3) 1.5571(2) 0.86876(14) 1.000 0.0526(7) d . . .
O1 O Uani 0.3005(4) 0.4948(3) 0.74862(15) 1.000 0.0449(8) d . . .
O2 O Uani 0.2068(3) 0.6765(3) 0.51709(15) 1.000 0.0444(7) d . . .
O3 O Uani 0.4503(3) 1.1695(3) 0.65881(12) 1.000 0.0301(6) d . . .
C1 C Uani 0.9450(7) 1.0140(7) 0.6506(3) 0.692(7) 0.0341(10) d DUP A 1
C1A C Uani 0.9883(11) 0.9768(11) 0.6957(5) 0.308(7) 0.0239(17) d DUP A 2
C2 C Uani 0.9423(7) 0.8546(8) 0.6949(3) 0.692(7) 0.0326(10) d DUP A 1
C2A C Uani 0.9050(15) 0.7721(13) 0.6850(6) 0.308(7) 0.0274(17) d DUP A 2
C3 C Uani 0.8250(7) 0.6854(6) 0.6349(3) 0.692(7) 0.0258(9) d DUP A 1
C3A C Uani 0.7949(14) 0.7068(9) 0.5971(6) 0.308(7) 0.0318(17) d DUP A 2
C4 C Uani 0.7605(6) 0.7445(7) 0.5551(3) 0.692(7) 0.0250(9) d DUP A 1
C4A C Uani 0.8070(16) 0.8716(13) 0.5569(5) 0.308(7) 0.0317(17) d DUP A 2
C5 C Uani 0.8358(8) 0.9476(6) 0.5641(3) 0.692(7) 0.0285(9) d DUP A 1
C5A C Uani 0.9274(15) 1.0392(10) 0.6173(5) 0.308(7) 0.0265(17) d DUP A 2
C6 C Uani 0.6779(4) 0.9505(4) 0.81790(16) 1.000 0.0224(7) d . . .
C7 C Uani 0.5462(4) 1.0303(4) 0.85839(15) 1.000 0.0206(7) d . . .
C8 C Uani 0.5958(4) 1.2286(4) 0.87505(15) 1.000 0.0241(8) d . . .
C9 C Uani 0.4643(5) 1.2931(4) 0.91374(17) 1.000 0.0334(9) d . . .
C10 C Uani 0.2850(5) 1.1648(5) 0.93856(17) 1.000 0.0371(10) d . . .
C11 C Uani 0.2365(4) 0.9702(5) 0.92525(17) 1.000 0.0340(9) d . . .
C12 C Uani 0.3634(4) 0.9047(4) 0.88553(16) 1.000 0.0259(8) d . . .
C13 C Uani 0.4097(4) 0.6237(4) 0.71893(18) 1.000 0.0302(8) d . . .
C14 C Uani 0.3521(5) 0.7349(4) 0.57148(19) 1.000 0.0313(9) d . . .
C15 C Uani 0.5058(4) 1.0481(4) 0.66480(15) 1.000 0.0218(7) d . . .
C16 C Uani 0.7976(5) 1.3769(4) 0.85838(18) 1.000 0.0303(8) d . . .
H1 H Uiso 1.02920 1.15250 0.67450 0.692(7) 0.0410 c RUP A 1
H1A H Uiso 1.07740 1.06260 0.75060 0.308(7) 0.0290 c RUP A 2
H2 H Uiso 1.02140 0.86170 0.75500 0.692(7) 0.0390 c RUP A 1
H2A H Uiso 0.93440 0.69040 0.72880 0.308(7) 0.0330 c RUP A 2
H3 H Uiso 0.80320 0.55110 0.64520 0.692(7) 0.0310 c RUP A 1
H3A H Uiso 0.74110 0.57270 0.56640 0.308(7) 0.0380 c RUP A 2
H4 H Uiso 0.68300 0.65680 0.49910 0.692(7) 0.0300 c RUP A 1
H4A H Uiso 0.75950 0.87140 0.49240 0.308(7) 0.0380 c RUP A 2
H5 H Uiso 0.82710 1.02840 0.51590 0.692(7) 0.0340 c RUP A 1
H5A H Uiso 0.97140 1.17560 0.60450 0.308(7) 0.0320 c RUP A 2
H6A H Uiso 0.67670 0.84160 0.85020 1.000 0.0270 c RU . .
H6B H Uiso 0.82250 1.05100 0.83070 1.000 0.0270 c RU . .
H9 H Uiso 0.49900 1.42730 0.92300 1.000 0.0400 c RU . .
H10 H Uiso 0.19590 1.20960 0.96450 1.000 0.0440 c RU . .
H11 H Uiso 0.11500 0.88070 0.94350 1.000 0.0410 c RU . .
H12 H Uiso 0.32550 0.77000 0.87630 1.000 0.0310 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 2.287(5) . . yes
Mo1 C2 2.336(6) . . yes
Mo1 C3 2.375(5) . . yes
Mo1 C4 2.353(5) . . yes
Mo1 C5 2.332(5) . . yes
Mo1 C6 2.372(2) . . yes
Mo1 C13 1.995(3) . . yes
Mo1 C14 1.985(3) . . yes
Mo1 C15 1.986(3) . . yes
Mo1 C1A 2.460(8) . . yes
Mo1 C2A 2.375(11) . . yes
Mo1 C3A 2.293(10) . . yes
Mo1 C4A 2.281(10) . . yes
Mo1 C5A 2.416(10) . . yes
F1 C16 1.343(3) . . yes
F2 C16 1.348(4) . . yes
F3 C16 1.348(3) . . yes
O1 C13 1.144(4) . . yes
O2 C14 1.149(4) . . yes
O3 C15 1.149(4) . . yes
C1 C2 1.423(7) . . no
C1 C5 1.397(7) . . no
C1A C2A 1.423(12) . . no
C1A C5A 1.397(11) . . no
C2 C3 1.416(7) . . no
C2A C3A 1.416(13) . . no
C3 C4 1.411(7) . . no
C3A C4A 1.410(12) . . no
C4 C5 1.415(7) . . no
C4A C5A 1.415(11) . . no
C6 C7 1.485(4) . . no
C7 C12 1.403(4) . . no
C7 C8 1.410(4) . . no
C8 C9 1.398(5) . . no
C8 C16 1.493(4) . . no
C9 C10 1.377(5) . . no
C10 C11 1.380(5) . . no
C11 C12 1.382(4) . . no
C1 H1 1.0000 . . no
C1A H1A 1.0000 . . no
C2 H2 1.0000 . . no
C2A H2A 1.0000 . . no
C3 H3 1.0000 . . no
C3A H3A 1.0000 . . no
C4 H4 1.0000 . . no
C4A H4A 1.0000 . . no
C5 H5 1.0000 . . no
C5A H5A 1.0000 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C2 35.82(18) . . . yes
C1 Mo1 C3 58.79(17) . . . yes
C1 Mo1 C4 58.09(17) . . . yes
C1 Mo1 C5 35.19(17) . . . yes
C1 Mo1 C6 91.27(14) . . . yes
C1 Mo1 C13 145.79(15) . . . yes
C1 Mo1 C14 129.36(15) . . . yes
C1 Mo1 C15 99.71(15) . . . yes
C2 Mo1 C3 34.98(17) . . . yes
C2 Mo1 C4 57.92(16) . . . yes
C2 Mo1 C5 59.03(18) . . . yes
C2 Mo1 C6 81.84(14) . . . yes
C2 Mo1 C13 110.25(16) . . . yes
C2 Mo1 C14 141.56(15) . . . yes
C2 Mo1 C15 130.58(16) . . . yes
C3 Mo1 C4 34.72(16) . . . yes
C3 Mo1 C5 58.81(16) . . . yes
C3 Mo1 C6 108.74(13) . . . yes
C3 Mo1 C13 95.66(14) . . . yes
C3 Mo1 C14 108.75(15) . . . yes
C3 Mo1 C15 156.57(13) . . . yes
C4 Mo1 C5 35.15(16) . . . yes
C4 Mo1 C6 139.70(14) . . . yes
C4 Mo1 C13 114.70(15) . . . yes
C4 Mo1 C14 84.22(15) . . . yes
C4 Mo1 C15 127.98(14) . . . yes
C5 Mo1 C6 125.82(14) . . . yes
C5 Mo1 C13 149.85(14) . . . yes
C5 Mo1 C14 94.59(16) . . . yes
C5 Mo1 C15 98.50(14) . . . yes
C6 Mo1 C13 74.93(10) . . . yes
C6 Mo1 C14 135.19(12) . . . yes
C6 Mo1 C15 78.76(10) . . . yes
C1A Mo1 C6 77.73(19) . . . yes
C2A Mo1 C6 88.3(2) . . . yes
C3A Mo1 C6 123.4(2) . . . yes
C4A Mo1 C6 133.9(3) . . . yes
C5A Mo1 C6 101.56(19) . . . yes
C13 Mo1 C14 77.81(12) . . . yes
C13 Mo1 C15 107.76(12) . . . yes
C1A Mo1 C13 126.8(2) . . . yes
C2A Mo1 C13 100.2(2) . . . yes
C3A Mo1 C13 104.18(19) . . . yes
C4A Mo1 C13 136.7(2) . . . yes
C5A Mo1 C13 157.6(2) . . . yes
C14 Mo1 C15 76.60(12) . . . yes
C1A Mo1 C14 146.3(2) . . . yes
C2A Mo1 C14 131.4(2) . . . yes
C3A Mo1 C14 97.3(3) . . . yes
C4A Mo1 C14 89.8(3) . . . yes
C5A Mo1 C14 116.4(2) . . . yes
C1A Mo1 C15 110.5(2) . . . yes
C2A Mo1 C15 144.6(2) . . . yes
C3A Mo1 C15 145.2(2) . . . yes
C4A Mo1 C15 109.3(3) . . . yes
C5A Mo1 C15 92.9(2) . . . yes
C1A Mo1 C2A 34.2(3) . . . yes
C1A Mo1 C3A 57.5(3) . . . yes
C1A Mo1 C4A 56.6(3) . . . yes
C1A Mo1 C5A 33.3(3) . . . yes
C2A Mo1 C3A 35.3(3) . . . yes
C2A Mo1 C4A 58.3(3) . . . yes
C2A Mo1 C5A 57.4(3) . . . yes
C3A Mo1 C4A 35.9(3) . . . yes
C3A Mo1 C5A 58.7(3) . . . yes
C4A Mo1 C5A 34.9(3) . . . yes
Mo1 C1 C2 74.0(3) . . . yes
Mo1 C1 C5 74.2(3) . . . yes
C2 C1 C5 109.3(4) . . . no
C2A C1A C5A 109.3(7) . . . no
Mo1 C1A C2A 69.7(6) . . . yes
Mo1 C1A C5A 71.6(5) . . . yes
Mo1 C2 C1 70.2(3) . . . yes
C1 C2 C3 107.5(4) . . . no
Mo1 C2 C3 74.0(3) . . . yes
Mo1 C2A C3A 69.2(6) . . . yes
C1A C2A C3A 107.5(7) . . . no
Mo1 C2A C1A 76.2(6) . . . yes
Mo1 C3 C2 71.0(3) . . . yes
C2 C3 C4 106.8(4) . . . no
Mo1 C3 C4 71.8(3) . . . yes
Mo1 C3A C4A 71.6(6) . . . yes
C2A C3A C4A 106.8(7) . . . no
Mo1 C3A C2A 75.5(6) . . . yes
Mo1 C4 C3 73.5(3) . . . yes
Mo1 C4 C5 71.6(3) . . . yes
C3 C4 C5 109.8(4) . . . no
Mo1 C4A C5A 77.7(5) . . . yes
C3A C4A C5A 109.8(7) . . . no
Mo1 C4A C3A 72.5(6) . . . yes
C1 C5 C4 106.5(4) . . . no
Mo1 C5 C1 70.7(3) . . . yes
Mo1 C5 C4 73.2(3) . . . yes
Mo1 C5A C4A 67.3(6) . . . yes
C1A C5A C4A 106.5(7) . . . no
Mo1 C5A C1A 75.1(5) . . . yes
Mo1 C6 C7 121.15(18) . . . yes
C8 C7 C12 116.3(3) . . . no
C6 C7 C8 124.2(3) . . . no
C6 C7 C12 119.5(3) . . . no
C7 C8 C9 121.0(3) . . . no
C7 C8 C16 121.2(3) . . . no
C9 C8 C16 117.7(3) . . . no
C8 C9 C10 120.9(3) . . . no
C9 C10 C11 119.1(3) . . . no
C10 C11 C12 120.5(3) . . . no
C7 C12 C11 122.3(3) . . . no
Mo1 C13 O1 177.1(3) . . . yes
Mo1 C14 O2 179.0(2) . . . yes
Mo1 C15 O3 175.0(2) . . . yes
F1 C16 F2 105.3(3) . . . yes
F1 C16 F3 105.3(2) . . . yes
F1 C16 C8 114.9(2) . . . yes
F2 C16 F3 105.1(2) . . . yes
F2 C16 C8 112.6(2) . . . yes
F3 C16 C8 112.7(3) . . . yes
Mo1 C1 H1 125.00 . . . no
C2 C1 H1 125.00 . . . no
C5 C1 H1 125.00 . . . no
Mo1 C1A H1A 125.00 . . . no
C2A C1A H1A 125.00 . . . no
C5A C1A H1A 125.00 . . . no
Mo1 C2 H2 126.00 . . . no
C1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
Mo1 C2A H2A 126.00 . . . no
C1A C2A H2A 126.00 . . . no
C3A C2A H2A 126.00 . . . no
C4 C3 H3 126.00 . . . no
Mo1 C3 H3 126.00 . . . no
C2 C3 H3 127.00 . . . no
Mo1 C3A H3A 126.00 . . . no
C2A C3A H3A 126.00 . . . no
C4A C3A H3A 126.00 . . . no
Mo1 C4 H4 125.00 . . . no
C3 C4 H4 125.00 . . . no
C5 C4 H4 125.00 . . . no
Mo1 C4A H4A 125.00 . . . no
C3A C4A H4A 125.00 . . . no
C5A C4A H4A 125.00 . . . no
Mo1 C5 H5 127.00 . . . no
C1 C5 H5 127.00 . . . no
C4 C5 H5 127.00 . . . no
C4A C5A H5A 127.00 . . . no
Mo1 C5A H5A 127.00 . . . no
C1A C5A H5A 127.00 . . . no
Mo1 C6 H6A 107.00 . . . no
Mo1 C6 H6B 107.00 . . . no
C7 C6 H6A 107.00 . . . no
C7 C6 H6B 107.00 . . . no
H6A C6 H6B 107.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C7 C12 H12 119.00 . . . no
C11 C12 H12 119.00 . . . no

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Mo1 C1 C5 116.1(4) . . . . no
C3 Mo1 C1 C2 -37.1(3) . . . . no
C3 Mo1 C1 C5 79.0(3) . . . . no
C4 Mo1 C1 C2 -78.1(3) . . . . no
C4 Mo1 C1 C5 38.0(3) . . . . no
C5 Mo1 C1 C2 -116.1(4) . . . . no
C6 Mo1 C1 C2 74.1(3) . . . . no
C6 Mo1 C1 C5 -169.8(3) . . . . no
C13 Mo1 C1 C2 9.6(4) . . . . no
C13 Mo1 C1 C5 125.7(3) . . . . no
C14 Mo1 C1 C2 -126.5(3) . . . . no
C14 Mo1 C1 C5 -10.4(4) . . . . no
C15 Mo1 C1 C2 153.0(3) . . . . no
C15 Mo1 C1 C5 -91.0(3) . . . . no
C1 Mo1 C2 C3 -115.9(4) . . . . no
C3 Mo1 C2 C1 115.9(4) . . . . no
C4 Mo1 C2 C1 78.6(3) . . . . no
C4 Mo1 C2 C3 -37.2(3) . . . . no
C5 Mo1 C2 C1 37.1(3) . . . . no
C5 Mo1 C2 C3 -78.7(3) . . . . no
C6 Mo1 C2 C1 -103.7(3) . . . . no
C6 Mo1 C2 C3 140.5(3) . . . . no
C13 Mo1 C2 C1 -174.3(2) . . . . no
C13 Mo1 C2 C3 69.9(3) . . . . no
C14 Mo1 C2 C1 89.9(3) . . . . no
C14 Mo1 C2 C3 -26.0(4) . . . . no
C15 Mo1 C2 C1 -36.2(3) . . . . no
C15 Mo1 C2 C3 -152.0(2) . . . . no
C1 Mo1 C3 C2 38.0(3) . . . . no
C1 Mo1 C3 C4 -77.8(3) . . . . no
C2 Mo1 C3 C4 -115.9(4) . . . . no
C4 Mo1 C3 C2 115.9(4) . . . . no
C5 Mo1 C3 C2 79.4(3) . . . . no
C5 Mo1 C3 C4 -36.5(3) . . . . no
C6 Mo1 C3 C2 -41.7(3) . . . . no
C6 Mo1 C3 C4 -157.6(3) . . . . no
C13 Mo1 C3 C2 -117.7(3) . . . . no
C13 Mo1 C3 C4 126.5(3) . . . . no
C14 Mo1 C3 C2 163.3(3) . . . . no
C14 Mo1 C3 C4 47.4(3) . . . . no
C15 Mo1 C3 C2 63.6(4) . . . . no
C15 Mo1 C3 C4 -52.2(5) . . . . no
C1 Mo1 C4 C3 80.0(3) . . . . no
C1 Mo1 C4 C5 -38.0(3) . . . . no
C2 Mo1 C4 C3 37.5(3) . . . . no
C2 Mo1 C4 C5 -80.5(3) . . . . no
C3 Mo1 C4 C5 -118.0(4) . . . . no
C5 Mo1 C4 C3 118.0(4) . . . . no
C6 Mo1 C4 C3 34.0(4) . . . . no
C6 Mo1 C4 C5 -84.1(3) . . . . no
C13 Mo1 C4 C3 -61.8(3) . . . . no
C13 Mo1 C4 C5 -179.8(3) . . . . no
C14 Mo1 C4 C3 -135.5(3) . . . . no
C14 Mo1 C4 C5 106.5(3) . . . . no
C15 Mo1 C4 C3 156.5(2) . . . . no
C15 Mo1 C4 C5 38.5(3) . . . . no
C1 Mo1 C5 C4 114.9(4) . . . . no
C2 Mo1 C5 C1 -37.8(3) . . . . no
C2 Mo1 C5 C4 77.1(3) . . . . no
C3 Mo1 C5 C1 -78.9(3) . . . . no
C3 Mo1 C5 C4 36.0(3) . . . . no
C4 Mo1 C5 C1 -114.9(4) . . . . no
C6 Mo1 C5 C1 12.6(4) . . . . no
C6 Mo1 C5 C4 127.5(3) . . . . no
C13 Mo1 C5 C1 -114.6(3) . . . . no
C13 Mo1 C5 C4 0.3(5) . . . . no
C14 Mo1 C5 C1 171.9(3) . . . . no
C14 Mo1 C5 C4 -73.2(3) . . . . no
C15 Mo1 C5 C1 94.8(3) . . . . no
C15 Mo1 C5 C4 -150.3(3) . . . . no
C1 Mo1 C6 C7 130.8(2) . . . . no
C2 Mo1 C6 C7 165.4(3) . . . . no
C3 Mo1 C6 C7 -171.9(2) . . . . no
C4 Mo1 C6 C7 168.5(2) . . . . no
C5 Mo1 C6 C7 123.5(3) . . . . no
C13 Mo1 C6 C7 -81.0(2) . . . . no
C14 Mo1 C6 C7 -26.5(3) . . . . no
C15 Mo1 C6 C7 31.1(2) . . . . no
Mo1 C1 C2 C3 65.1(4) . . . . no
C5 C1 C2 Mo1 -66.3(4) . . . . no
C5 C1 C2 C3 -1.2(6) . . . . no
Mo1 C1 C5 C4 -65.0(4) . . . . no
C2 C1 C5 Mo1 66.2(4) . . . . no
C2 C1 C5 C4 1.3(6) . . . . no
Mo1 C2 C3 C4 63.3(4) . . . . no
C1 C2 C3 Mo1 -62.6(4) . . . . no
C1 C2 C3 C4 0.6(6) . . . . no
Mo1 C3 C4 C5 62.9(4) . . . . no
C2 C3 C4 Mo1 -62.8(4) . . . . no
C2 C3 C4 C5 0.1(6) . . . . no
Mo1 C4 C5 C1 63.2(4) . . . . no
C3 C4 C5 Mo1 -64.1(4) . . . . no
C3 C4 C5 C1 -0.9(6) . . . . no
Mo1 C6 C7 C8 -97.7(3) . . . . no
Mo1 C6 C7 C12 84.8(3) . . . . no
C6 C7 C8 C9 -179.8(2) . . . . no
C6 C7 C8 C16 -4.4(4) . . . . no
C12 C7 C8 C9 -2.1(4) . . . . no
C12 C7 C8 C16 173.2(2) . . . . no
C6 C7 C12 C11 178.7(2) . . . . no
C8 C7 C12 C11 0.9(4) . . . . no
C7 C8 C9 C10 1.5(4) . . . . no
C16 C8 C9 C10 -174.0(3) . . . . no
C7 C8 C16 F1 52.5(4) . . . . no
C7 C8 C16 F2 -68.1(3) . . . . no
C7 C8 C16 F3 173.1(2) . . . . no
C9 C8 C16 F1 -132.0(3) . . . . no
C9 C8 C16 F2 107.4(3) . . . . no
C9 C8 C16 F3 -11.4(3) . . . . no
C8 C9 C10 C11 0.4(4) . . . . no
C9 C10 C11 C12 -1.6(4) . . . . no
C10 C11 C12 C7 1.0(4) . . . . no



#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_reiro18_0ma
_database_code_depnum_ccdc_archive 'CCDC 1441619'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H11 F3 Mo O3'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C16 H11 F3 Mo O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         404.19
_chemical_compound_source        'see text'

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'
Mo Mo -1.6832 0.6857 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   7.2471(4)
_cell_length_b                   31.8822(18)
_cell_length_c                   6.7406(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.266(3)
_cell_angle_gamma                90
_cell_volume                     1509.41(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    4198
_cell_measurement_theta_min      2.5554
_cell_measurement_theta_max      25.8783
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.214
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.912
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Kaposi
scanspeed                           15 s per frame
dx                                  65 mm
3682 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            26694
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             2974
# number of observed reflections (> n sig(I))
_reflns_number_gt                2274
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0303P)²+0.7860P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    noref

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         2974
_refine_ls_number_parameters     282
_refine_ls_number_restraints     109
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.078

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo Uani 0.28547(4) 0.41937(2) 0.40489(4) 1.000 0.0327(1) d . . .
F1 F Uani 0.8594(13) 0.26015(15) 1.1142(16) 0.72(2) 0.0590(18) d DUP B 3
F1A F Uani 0.862(4) 0.2642(4) 1.173(3) 0.28(2) 0.061(3) d DUP B 4
F2 F Uani 0.9145(11) 0.3255(2) 1.0893(16) 0.72(2) 0.0714(18) d DUP B 3
F2A F Uani 0.916(3) 0.3201(6) 1.021(3) 0.28(2) 0.059(4) d DUP B 4
F3 F Uani 0.7798(9) 0.3038(4) 1.3181(7) 0.72(2) 0.065(2) d DUP B 3
F3A F Uani 0.798(2) 0.3239(7) 1.282(3) 0.28(2) 0.062(4) d DUP B 4
O1 O Uani -0.0519(4) 0.38270(8) 0.5648(4) 1.000 0.0518(10) d . . .
O2 O Uani 0.1958(4) 0.49269(8) 0.6759(4) 1.000 0.0654(12) d . . .
O3 O Uani 0.6518(4) 0.42128(7) 0.7678(4) 1.000 0.0463(9) d . . .
C1 C Uani 0.4325(9) 0.4364(3) 0.1402(17) 0.608(12) 0.040(2) d DUP A 1
C1A C Uani 0.4530(10) 0.4247(3) 0.151(3) 0.392(12) 0.036(3) d DUP A 2
C2 C Uani 0.3228(11) 0.40008(19) 0.074(2) 0.608(12) 0.039(2) d DUP A 1
C2A C Uani 0.2878(15) 0.4006(3) 0.070(3) 0.392(12) 0.037(4) d DUP A 2
C3 C Uani 0.1291(9) 0.4089(3) 0.0507(14) 0.608(12) 0.0395(19) d DUP A 1
C3A C Uani 0.1249(11) 0.4249(4) 0.0628(19) 0.392(12) 0.035(3) d DUP A 2
C4 C Uani 0.1155(11) 0.4516(2) 0.1049(11) 0.608(12) 0.036(2) d DUP A 1
C4A C Uani 0.1878(16) 0.4655(3) 0.1340(15) 0.392(12) 0.035(3) d DUP A 2
C5 C Uani 0.3028(14) 0.46886(17) 0.1617(11) 0.608(12) 0.038(2) d DUP A 1
C5A C Uani 0.3910(17) 0.4659(3) 0.186(2) 0.392(12) 0.038(3) d DUP A 2
C6 C Uani 0.3645(5) 0.34774(9) 0.4542(4) 1.000 0.0288(10) d . . .
C7 C Uani 0.3900(4) 0.32662(9) 0.6554(4) 1.000 0.0234(9) d . . .
C8 C Uani 0.5702(4) 0.32359(9) 0.7915(4) 1.000 0.0273(10) d . . .
C9 C Uani 0.5949(4) 0.30269(10) 0.9757(4) 1.000 0.0279(10) d . . .
C10 C Uani 0.4437(4) 0.28292(9) 1.0291(4) 1.000 0.0262(9) d . . .
C11 C Uani 0.2662(4) 0.28484(9) 0.8947(4) 1.000 0.0271(10) d . . .
C12 C Uani 0.2401(4) 0.30629(9) 0.7113(4) 1.000 0.0245(9) d . . .
C13 C Uani 0.0741(5) 0.39525(11) 0.5104(5) 1.000 0.0375(11) d . . .
C14 C Uani 0.2281(6) 0.46556(12) 0.5776(5) 1.000 0.0502(13) d . . .
C15 C Uani 0.5157(6) 0.41945(10) 0.6358(5) 1.000 0.0383(11) d . . .
C16 C Uani 0.7868(5) 0.29955(13) 1.1196(5) 1.000 0.0444(9) d U . .
H1 H Uiso 0.57220 0.43970 0.15370 0.608(12) 0.0480 c RUP A 1
H1A H Uiso 0.58750 0.41560 0.16350 0.392(12) 0.0430 c RUP A 2
H2 H Uiso 0.37490 0.37270 0.04010 0.608(12) 0.0470 c RUP A 1
H2A H Uiso 0.28730 0.37110 0.01910 0.392(12) 0.0440 c RUP A 2
H3 H Uiso 0.02040 0.38950 -0.00460 0.608(12) 0.0480 c RUP A 1
H3A H Uiso -0.00970 0.41620 0.00130 0.392(12) 0.0420 c RUP A 2
H4 H Uiso -0.00560 0.46770 0.08910 0.608(12) 0.0440 c RUP A 1
H4A H Uiso 0.10410 0.49050 0.13240 0.392(12) 0.0430 c RUP A 2
H5 H Uiso 0.33520 0.49920 0.18820 0.608(12) 0.0450 c RUP A 1
H5A H Uiso 0.47430 0.49100 0.22840 0.392(12) 0.0450 c RUP A 2
H6A H Uiso 0.26470 0.33190 0.35580 1.000 0.0350 c RU . .
H6B H Uiso 0.48440 0.34360 0.41110 1.000 0.0350 c RU . .
H8 H Uiso 0.67690 0.33610 0.75660 1.000 0.0330 c RU . .
H10 H Uiso 0.46180 0.26840 1.15540 1.000 0.0310 c RU . .
H11 H Uiso 0.16100 0.27130 0.92830 1.000 0.0330 c RU . .
H12 H Uiso 0.11670 0.30720 0.62110 1.000 0.0290 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 2.356(10) . . yes
Mo1 C2 2.392(12) . . yes
Mo1 C3 2.400(9) . . yes
Mo1 C4 2.331(7) . . yes
Mo1 C5 2.301(7) . . yes
Mo1 C6 2.358(3) . . yes
Mo1 C13 1.995(4) . . yes
Mo1 C14 1.984(4) . . yes
Mo1 C15 1.982(4) . . yes
Mo1 C1A 2.336(15) . . yes
Mo1 C2A 2.339(19) . . yes
Mo1 C3A 2.320(12) . . yes
Mo1 C4A 2.315(10) . . yes
Mo1 C5A 2.349(12) . . yes
F1 C16 1.366(7) . . yes
F1A C16 1.265(17) . . yes
F2 C16 1.295(9) . . yes
F2A C16 1.43(2) . . yes
F3 C16 1.358(6) . . yes
F3A C16 1.33(2) . . yes
O1 C13 1.137(5) . . yes
O2 C14 1.148(5) . . yes
O3 C15 1.156(5) . . yes
C1 C2 1.413(12) . . no
C1 C5 1.429(12) . . no
C1A C2A 1.414(17) . . no
C1A C5A 1.427(14) . . no
C2 C3 1.402(11) . . no
C2A C3A 1.403(15) . . no
C3 C4 1.419(11) . . no
C3A C4A 1.416(16) . . no
C4 C5 1.427(12) . . no
C4A C5A 1.427(17) . . no
C6 C7 1.484(4) . . no
C7 C12 1.394(4) . . no
C7 C8 1.402(4) . . no
C8 C9 1.381(4) . . no
C9 C16 1.490(5) . . no
C9 C10 1.386(4) . . no
C10 C11 1.380(4) . . no
C11 C12 1.384(4) . . no
C1 H1 1.0000 . . no
C1A H1A 1.0000 . . no
C2 H2 1.0000 . . no
C2A H2A 1.0000 . . no
C3 H3 1.0000 . . no
C3A H3A 1.0000 . . no
C4 H4 1.0000 . . no
C4A H4A 1.0000 . . no
C5 H5 1.0000 . . no
C5A H5A 1.0000 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C8 H8 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C2 34.6(3) . . . yes
C1 Mo1 C3 58.0(3) . . . yes
C1 Mo1 C4 58.8(3) . . . yes
C1 Mo1 C5 35.7(3) . . . yes
C1 Mo1 C6 101.0(2) . . . yes
C1 Mo1 C13 152.8(2) . . . yes
C1 Mo1 C14 118.2(3) . . . yes
C1 Mo1 C15 98.3(2) . . . yes
C2 Mo1 C3 34.0(3) . . . yes
C2 Mo1 C4 57.4(3) . . . yes
C2 Mo1 C5 58.2(2) . . . yes
C2 Mo1 C6 78.64(18) . . . yes
C2 Mo1 C13 120.4(2) . . . yes
C2 Mo1 C14 145.7(2) . . . yes
C2 Mo1 C15 117.8(3) . . . yes
C3 Mo1 C4 34.9(3) . . . yes
C3 Mo1 C5 58.8(3) . . . yes
C3 Mo1 C6 92.5(2) . . . yes
C3 Mo1 C13 94.9(2) . . . yes
C3 Mo1 C14 124.8(2) . . . yes
C3 Mo1 C15 151.8(2) . . . yes
C4 Mo1 C5 35.9(3) . . . yes
C4 Mo1 C6 127.39(18) . . . yes
C4 Mo1 C13 101.0(2) . . . yes
C4 Mo1 C14 92.3(2) . . . yes
C4 Mo1 C15 147.5(2) . . . yes
C5 Mo1 C6 135.3(2) . . . yes
C5 Mo1 C13 134.4(3) . . . yes
C5 Mo1 C14 88.0(2) . . . yes
C5 Mo1 C15 112.1(3) . . . yes
C6 Mo1 C13 75.97(14) . . . yes
C6 Mo1 C14 135.64(12) . . . yes
C6 Mo1 C15 76.25(12) . . . yes
C1A Mo1 C6 91.2(3) . . . yes
C2A Mo1 C6 80.2(3) . . . yes
C3A Mo1 C6 105.0(3) . . . yes
C4A Mo1 C6 138.0(3) . . . yes
C5A Mo1 C6 126.5(3) . . . yes
C13 Mo1 C14 77.68(16) . . . yes
C13 Mo1 C15 107.00(15) . . . yes
C1A Mo1 C13 150.8(3) . . . yes
C2A Mo1 C13 115.7(3) . . . yes
C3A Mo1 C13 98.2(3) . . . yes
C4A Mo1 C13 114.4(3) . . . yes
C5A Mo1 C13 149.8(3) . . . yes
C14 Mo1 C15 78.22(15) . . . yes
C1A Mo1 C14 126.7(3) . . . yes
C2A Mo1 C14 144.0(3) . . . yes
C3A Mo1 C14 113.6(3) . . . yes
C4A Mo1 C14 85.6(3) . . . yes
C5A Mo1 C14 92.7(3) . . . yes
C1A Mo1 C15 95.0(4) . . . yes
C2A Mo1 C15 123.6(3) . . . yes
C3A Mo1 C15 154.1(3) . . . yes
C4A Mo1 C15 130.8(3) . . . yes
C5A Mo1 C15 98.7(3) . . . yes
C1A Mo1 C2A 35.2(4) . . . yes
C1A Mo1 C3A 59.3(4) . . . yes
C1A Mo1 C4A 59.3(4) . . . yes
C1A Mo1 C5A 35.5(4) . . . yes
C2A Mo1 C3A 35.1(4) . . . yes
C2A Mo1 C4A 58.3(4) . . . yes
C2A Mo1 C5A 58.3(4) . . . yes
C3A Mo1 C4A 35.6(4) . . . yes
C3A Mo1 C5A 59.3(4) . . . yes
C4A Mo1 C5A 35.6(4) . . . yes
Mo1 C1 C2 74.1(6) . . . yes
Mo1 C1 C5 70.0(5) . . . yes
C2 C1 C5 107.0(7) . . . no
Mo1 C1A C2A 72.5(9) . . . yes
Mo1 C1A C5A 72.8(8) . . . yes
C2A C1A C5A 107.0(9) . . . no
C1 C2 C3 109.9(7) . . . no
Mo1 C2 C1 71.3(6) . . . yes
Mo1 C2 C3 73.3(6) . . . yes
Mo1 C2A C1A 72.3(10) . . . yes
Mo1 C2A C3A 71.7(9) . . . yes
C1A C2A C3A 109.8(9) . . . no
C2 C3 C4 107.1(7) . . . no
Mo1 C3 C2 72.7(6) . . . yes
Mo1 C3 C4 69.9(5) . . . yes
Mo1 C3A C2A 73.3(9) . . . yes
Mo1 C3A C4A 72.1(6) . . . yes
C2A C3A C4A 107.2(9) . . . no
Mo1 C4 C3 75.2(5) . . . yes
Mo1 C4 C5 70.9(4) . . . yes
C3 C4 C5 108.5(6) . . . no
C3A C4A C5A 108.5(9) . . . no
Mo1 C4A C3A 72.4(6) . . . yes
Mo1 C4A C5A 73.5(6) . . . yes
Mo1 C5 C4 73.2(4) . . . yes
Mo1 C5 C1 74.2(5) . . . yes
C1 C5 C4 107.4(6) . . . no
C1A C5A C4A 107.4(9) . . . no
Mo1 C5A C1A 71.8(7) . . . yes
Mo1 C5A C4A 70.9(6) . . . yes
Mo1 C6 C7 122.64(19) . . . yes
C6 C7 C8 121.0(3) . . . no
C6 C7 C12 121.9(3) . . . no
C8 C7 C12 117.0(2) . . . no
C7 C8 C9 121.0(3) . . . no
C10 C9 C16 118.1(3) . . . no
C8 C9 C10 121.1(3) . . . no
C8 C9 C16 120.7(3) . . . no
C9 C10 C11 118.6(3) . . . no
C10 C11 C12 120.6(3) . . . no
C7 C12 C11 121.8(3) . . . no
Mo1 C13 O1 176.9(3) . . . yes
Mo1 C14 O2 179.1(3) . . . yes
Mo1 C15 O3 176.9(3) . . . yes
F1 C16 F2 106.8(6) . . . yes
F1 C16 F3 103.1(7) . . . yes
F1 C16 C9 110.4(5) . . . yes
F2 C16 F3 107.1(7) . . . yes
F2 C16 C9 116.3(5) . . . yes
F3 C16 C9 112.3(4) . . . yes
F1A C16 F2A 104.7(15) . . . yes
F1A C16 F3A 110.6(13) . . . yes
F1A C16 C9 120.8(11) . . . yes
F2A C16 F3A 101.6(11) . . . yes
F2A C16 C9 106.2(9) . . . yes
F3A C16 C9 110.8(8) . . . yes
Mo1 C1 H1 126.00 . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
Mo1 C1A H1A 126.00 . . . no
C2A C1A H1A 126.00 . . . no
C5A C1A H1A 126.00 . . . no
Mo1 C2 H2 125.00 . . . no
C1 C2 H2 125.00 . . . no
C3 C2 H2 125.00 . . . no
Mo1 C2A H2A 125.00 . . . no
C1A C2A H2A 125.00 . . . no
C3A C2A H2A 125.00 . . . no
C4 C3 H3 126.00 . . . no
Mo1 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
Mo1 C3A H3A 126.00 . . . no
C2A C3A H3A 126.00 . . . no
C4A C3A H3A 126.00 . . . no
Mo1 C4 H4 126.00 . . . no
C3 C4 H4 125.00 . . . no
C5 C4 H4 126.00 . . . no
Mo1 C4A H4A 126.00 . . . no
C3A C4A H4A 126.00 . . . no
C5A C4A H4A 126.00 . . . no
Mo1 C5 H5 126.00 . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
C4A C5A H5A 126.00 . . . no
Mo1 C5A H5A 126.00 . . . no
C1A C5A H5A 126.00 . . . no
Mo1 C6 H6A 107.00 . . . no
Mo1 C6 H6B 107.00 . . . no
C7 C6 H6A 107.00 . . . no
C7 C6 H6B 107.00 . . . no
H6A C6 H6B 107.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 119.00 . . . no
C9 C10 H10 121.00 . . . no
C11 C10 H10 121.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C7 C12 H12 119.00 . . . no
C11 C12 H12 119.00 . . . no

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Mo1 C1 C5 115.3(7) . . . . no
C3 Mo1 C1 C2 -35.4(5) . . . . no
C3 Mo1 C1 C5 79.8(5) . . . . no
C4 Mo1 C1 C2 -76.6(5) . . . . no
C4 Mo1 C1 C5 38.7(5) . . . . no
C5 Mo1 C1 C2 -115.3(7) . . . . no
C6 Mo1 C1 C2 50.7(5) . . . . no
C6 Mo1 C1 C5 165.9(5) . . . . no
C13 Mo1 C1 C2 -30.0(8) . . . . no
C13 Mo1 C1 C5 85.3(7) . . . . no
C14 Mo1 C1 C2 -150.8(5) . . . . no
C14 Mo1 C1 C5 -35.6(6) . . . . no
C15 Mo1 C1 C2 128.2(5) . . . . no
C15 Mo1 C1 C5 -116.6(5) . . . . no
C1 Mo1 C2 C3 -118.5(7) . . . . no
C3 Mo1 C2 C1 118.5(7) . . . . no
C4 Mo1 C2 C1 81.1(5) . . . . no
C4 Mo1 C2 C3 -37.5(5) . . . . no
C5 Mo1 C2 C1 38.4(5) . . . . no
C5 Mo1 C2 C3 -80.1(6) . . . . no
C6 Mo1 C2 C1 -129.3(5) . . . . no
C6 Mo1 C2 C3 112.2(5) . . . . no
C13 Mo1 C2 C1 164.6(4) . . . . no
C13 Mo1 C2 C3 46.1(5) . . . . no
C14 Mo1 C2 C1 49.7(7) . . . . no
C14 Mo1 C2 C3 -68.9(6) . . . . no
C15 Mo1 C2 C1 -61.6(5) . . . . no
C15 Mo1 C2 C3 179.9(4) . . . . no
C1 Mo1 C3 C2 36.1(4) . . . . no
C1 Mo1 C3 C4 -80.2(5) . . . . no
C2 Mo1 C3 C4 -116.3(7) . . . . no
C4 Mo1 C3 C2 116.3(7) . . . . no
C5 Mo1 C3 C2 78.3(5) . . . . no
C5 Mo1 C3 C4 -38.0(5) . . . . no
C6 Mo1 C3 C2 -65.3(4) . . . . no
C6 Mo1 C3 C4 178.4(4) . . . . no
C13 Mo1 C3 C2 -141.4(4) . . . . no
C13 Mo1 C3 C4 102.3(4) . . . . no
C14 Mo1 C3 C2 140.2(4) . . . . no
C14 Mo1 C3 C4 23.9(5) . . . . no
C15 Mo1 C3 C2 -0.2(8) . . . . no
C15 Mo1 C3 C4 -116.5(6) . . . . no
C1 Mo1 C4 C3 77.5(5) . . . . no
C1 Mo1 C4 C5 -38.5(5) . . . . no
C2 Mo1 C4 C3 36.5(4) . . . . no
C2 Mo1 C4 C5 -79.5(5) . . . . no
C3 Mo1 C4 C5 -116.0(6) . . . . no
C5 Mo1 C4 C3 116.0(6) . . . . no
C6 Mo1 C4 C3 -2.0(5) . . . . no
C6 Mo1 C4 C5 -118.0(4) . . . . no
C13 Mo1 C4 C3 -82.7(4) . . . . no
C13 Mo1 C4 C5 161.3(4) . . . . no
C14 Mo1 C4 C3 -160.6(4) . . . . no
C14 Mo1 C4 C5 83.5(4) . . . . no
C15 Mo1 C4 C3 128.0(4) . . . . no
C15 Mo1 C4 C5 12.0(6) . . . . no
C1 Mo1 C5 C4 114.2(6) . . . . no
C2 Mo1 C5 C1 -37.2(5) . . . . no
C2 Mo1 C5 C4 77.0(5) . . . . no
C3 Mo1 C5 C1 -77.3(5) . . . . no
C3 Mo1 C5 C4 36.9(4) . . . . no
C4 Mo1 C5 C1 -114.2(6) . . . . no
C6 Mo1 C5 C1 -19.8(7) . . . . no
C6 Mo1 C5 C4 94.4(5) . . . . no
C13 Mo1 C5 C1 -140.3(5) . . . . no
C13 Mo1 C5 C4 -26.1(5) . . . . no
C14 Mo1 C5 C1 149.2(5) . . . . no
C14 Mo1 C5 C4 -96.6(4) . . . . no
C15 Mo1 C5 C1 72.7(5) . . . . no
C15 Mo1 C5 C4 -173.1(4) . . . . no
C1 Mo1 C6 C7 150.0(3) . . . . no
C2 Mo1 C6 C7 176.6(4) . . . . no
C3 Mo1 C6 C7 -152.1(3) . . . . no
C4 Mo1 C6 C7 -151.0(3) . . . . no
C5 Mo1 C6 C7 161.7(4) . . . . no
C13 Mo1 C6 C7 -57.7(3) . . . . no
C14 Mo1 C6 C7 -2.5(4) . . . . no
C15 Mo1 C6 C7 54.1(3) . . . . no
Mo1 C1 C2 C3 63.6(8) . . . . no
C5 C1 C2 Mo1 -62.7(6) . . . . no
C5 C1 C2 C3 0.8(13) . . . . no
Mo1 C1 C5 C4 -66.2(5) . . . . no
C2 C1 C5 Mo1 65.4(8) . . . . no
C2 C1 C5 C4 -0.8(11) . . . . no
Mo1 C2 C3 C4 61.8(6) . . . . no
C1 C2 C3 Mo1 -62.3(9) . . . . no
C1 C2 C3 C4 -0.5(12) . . . . no
Mo1 C3 C4 C5 63.6(5) . . . . no
C2 C3 C4 Mo1 -63.6(7) . . . . no
C2 C3 C4 C5 0.0(10) . . . . no
Mo1 C4 C5 C1 66.9(6) . . . . no
C3 C4 C5 Mo1 -66.4(6) . . . . no
C3 C4 C5 C1 0.5(9) . . . . no
Mo1 C6 C7 C8 -92.8(3) . . . . no
Mo1 C6 C7 C12 92.0(3) . . . . no
C6 C7 C8 C9 -177.8(3) . . . . no
C12 C7 C8 C9 -2.4(4) . . . . no
C6 C7 C12 C11 176.8(3) . . . . no
C8 C7 C12 C11 1.4(4) . . . . no
C7 C8 C9 C10 2.1(5) . . . . no
C7 C8 C9 C16 180.0(3) . . . . no
C8 C9 C10 C11 -0.6(4) . . . . no
C16 C9 C10 C11 -178.6(3) . . . . no
C8 C9 C16 F1 -104.9(6) . . . . no
C8 C9 C16 F2 16.9(6) . . . . no
C8 C9 C16 F3 140.7(6) . . . . no
C10 C9 C16 F1 73.1(6) . . . . no
C10 C9 C16 F2 -165.1(5) . . . . no
C10 C9 C16 F3 -41.3(7) . . . . no
C9 C10 C11 C12 -0.4(4) . . . . no
C10 C11 C12 C7 0.0(4) . . . . no



#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_reiro20_0m
_database_code_depnum_ccdc_archive 'CCDC 1441620'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H11 F3 Mo O3'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C16 H11 F3 Mo O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         404.19
_chemical_compound_source        'see text'

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'
Mo Mo -1.6832 0.6857 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   8.9791(6)
_cell_length_b                   12.3295(8)
_cell_length_c                   13.7453(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.651(3)
_cell_angle_gamma                90
_cell_volume                     1495.50(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    2651
_cell_measurement_theta_min      2.8386
_cell_measurement_theta_max      24.5206

_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.114
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.921
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.3891
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Kaposi
scanspeed                           60 s per frame
dx                                  35 mm
1413 frames measured in 6 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;

_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            11015
_diffrn_reflns_av_R_equivalents  0.1325
_diffrn_reflns_av_sigmaI/netI    0.1659
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             2727
# number of observed reflections (> n sig(I))
_reflns_number_gt                1537
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0467P)²] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    noref

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         2727
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.958
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.160

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo Uani 0.55721(8) 0.73440(5) 1.04575(5) 1.000 0.0248(2) d . . .
F1 F Uani 1.1975(6) 0.9829(4) 0.7495(4) 1.000 0.051(2) d . . .
F2 F Uani 0.9935(6) 1.0592(4) 0.6857(4) 1.000 0.075(3) d . . .
F3 F Uani 1.0333(7) 0.8937(4) 0.6530(4) 1.000 0.067(2) d . . .
O1 O Uani 0.4685(6) 0.9277(4) 0.8992(4) 1.000 0.037(2) d . . .
O2 O Uani 0.3354(7) 0.6234(5) 0.8726(5) 1.000 0.047(2) d . . .
O3 O Uani 0.7726(7) 0.5738(4) 0.9617(5) 1.000 0.044(2) d . . .
C1 C Uani 0.4392(10) 0.6399(6) 1.1550(6) 1.000 0.033(3) d . . .
C2 C Uani 0.5892(10) 0.6533(7) 1.2017(6) 1.000 0.037(4) d . . .
C3 C Uani 0.6142(10) 0.7627(7) 1.2174(6) 1.000 0.039(3) d . . .
C4 C Uani 0.4835(11) 0.8192(7) 1.1814(6) 1.000 0.038(3) d . . .
C5 C Uani 0.3720(10) 0.7435(7) 1.1406(5) 1.000 0.036(3) d . . .
C6 C Uani 0.7885(9) 0.8292(5) 1.0588(6) 1.000 0.027(3) d . . .
C7 C Uani 0.8528(8) 0.8635(6) 0.9719(6) 1.000 0.027(3) d . . .
C8 C Uani 0.9515(8) 0.7965(6) 0.9319(6) 1.000 0.030(3) d . . .
C9 C Uani 1.0139(9) 0.8304(6) 0.8534(6) 1.000 0.032(3) d . . .
C10 C Uani 0.9815(8) 0.9315(6) 0.8111(6) 1.000 0.026(3) d . . .
C11 C Uani 0.8859(8) 1.0004(6) 0.8515(6) 1.000 0.028(3) d . . .
C12 C Uani 0.8230(9) 0.9658(6) 0.9302(6) 1.000 0.029(3) d . . .
C13 C Uani 1.0468(10) 0.9667(7) 0.7253(6) 1.000 0.033(3) d . . .
C14 C Uani 0.5059(9) 0.8560(7) 0.9516(6) 1.000 0.026(3) d . . .
C15 C Uani 0.4175(10) 0.6638(6) 0.9354(6) 1.000 0.030(3) d . . .
C16 C Uani 0.6946(9) 0.6350(6) 0.9907(6) 1.000 0.027(3) d . . .
H1 H Uiso 0.38530 0.56910 1.14150 1.000 0.0390 c RU . .
H2 H Uiso 0.66210 0.59380 1.22630 1.000 0.0450 c RU . .
H3 H Uiso 0.71010 0.79550 1.25420 1.000 0.0460 c RU . .
H4 H Uiso 0.46760 0.89880 1.18890 1.000 0.0450 c RU . .
H5 H Uiso 0.26220 0.75910 1.11620 1.000 0.0440 c RU . .
H6A H Uiso 0.77840 0.89570 1.09740 1.000 0.0330 c RU . .
H6B H Uiso 0.86660 0.78390 1.10020 1.000 0.0330 c RU . .
H8 H Uiso 0.97570 0.72660 0.95940 1.000 0.0360 c RU . .
H9 H Uiso 1.08080 0.78350 0.82740 1.000 0.0390 c RU . .
H11 H Uiso 0.86430 1.07090 0.82490 1.000 0.0330 c RU . .
H12 H Uiso 0.75740 1.01330 0.95670 1.000 0.0350 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 2.307(8) . . yes
Mo1 C2 2.335(8) . . yes
Mo1 C3 2.346(8) . . yes
Mo1 C4 2.338(9) . . yes
Mo1 C5 2.298(8) . . yes
Mo1 C6 2.361(8) . . yes
Mo1 C14 1.979(8) . . yes
Mo1 C15 1.982(8) . . yes
Mo1 C16 1.985(8) . . yes
F1 C13 1.347(11) . . yes
F2 C13 1.315(10) . . yes
F3 C13 1.330(10) . . yes
O1 C14 1.151(10) . . yes
O2 C15 1.141(11) . . yes
O3 C16 1.150(10) . . yes
C1 C2 1.391(13) . . no
C1 C5 1.411(12) . . no
C2 C3 1.378(12) . . no
C3 C4 1.376(13) . . no
C4 C5 1.407(13) . . no
C6 C7 1.481(11) . . no
C7 C8 1.397(11) . . no
C7 C12 1.391(11) . . no
C8 C9 1.370(11) . . no
C9 C10 1.384(11) . . no
C10 C11 1.394(11) . . no
C10 C13 1.476(12) . . no
C11 C12 1.377(11) . . no
C1 H1 1.0000 . . no
C2 H2 1.0000 . . no
C3 H3 1.0000 . . no
C4 H4 1.0000 . . no
C5 H5 1.0000 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C2 34.9(3) . . . yes
C1 Mo1 C3 57.4(3) . . . yes
C1 Mo1 C4 58.3(3) . . . yes
C1 Mo1 C5 35.7(3) . . . yes
C1 Mo1 C6 134.7(3) . . . yes
C1 Mo1 C14 136.8(3) . . . yes
C1 Mo1 C15 88.5(3) . . . yes
C1 Mo1 C16 109.2(3) . . . yes
C2 Mo1 C3 34.2(3) . . . yes
C2 Mo1 C4 57.6(3) . . . yes
C2 Mo1 C5 58.6(3) . . . yes
C2 Mo1 C6 100.7(3) . . . yes
C2 Mo1 C14 154.1(3) . . . yes
C2 Mo1 C15 117.9(3) . . . yes
C2 Mo1 C16 96.1(3) . . . yes
C3 Mo1 C4 34.2(3) . . . yes
C3 Mo1 C5 57.9(3) . . . yes
C3 Mo1 C6 79.9(3) . . . yes
C3 Mo1 C14 121.8(3) . . . yes
C3 Mo1 C15 145.5(3) . . . yes
C3 Mo1 C16 116.1(3) . . . yes
C4 Mo1 C5 35.3(3) . . . yes
C4 Mo1 C6 95.3(3) . . . yes
C4 Mo1 C14 96.7(3) . . . yes
C4 Mo1 C15 125.1(4) . . . yes
C4 Mo1 C16 150.2(3) . . . yes
C5 Mo1 C6 130.7(3) . . . yes
C5 Mo1 C14 103.2(3) . . . yes
C5 Mo1 C15 91.9(3) . . . yes
C5 Mo1 C16 144.3(3) . . . yes
C6 Mo1 C14 76.7(3) . . . yes
C6 Mo1 C15 134.4(3) . . . yes
C6 Mo1 C16 74.6(3) . . . yes
C14 Mo1 C15 78.1(3) . . . yes
C14 Mo1 C16 107.7(3) . . . yes
C15 Mo1 C16 77.7(3) . . . yes
Mo1 C1 C2 73.6(5) . . . yes
Mo1 C1 C5 71.8(5) . . . yes
C2 C1 C5 108.1(7) . . . no
Mo1 C2 C1 71.5(5) . . . yes
Mo1 C2 C3 73.3(5) . . . yes
C1 C2 C3 107.7(8) . . . no
Mo1 C3 C2 72.4(5) . . . yes
Mo1 C3 C4 72.6(5) . . . yes
C2 C3 C4 109.6(8) . . . no
Mo1 C4 C3 73.3(5) . . . yes
Mo1 C4 C5 70.8(5) . . . yes
C3 C4 C5 107.7(8) . . . no
Mo1 C5 C1 72.5(5) . . . yes
Mo1 C5 C4 73.9(5) . . . yes
C1 C5 C4 106.9(8) . . . no
Mo1 C6 C7 123.3(5) . . . yes
C6 C7 C8 121.3(7) . . . no
C6 C7 C12 121.2(7) . . . no
C8 C7 C12 117.5(7) . . . no
C7 C8 C9 120.8(7) . . . no
C8 C9 C10 121.4(7) . . . no
C9 C10 C11 118.6(7) . . . no
C9 C10 C13 121.1(7) . . . no
C11 C10 C13 120.3(7) . . . no
C10 C11 C12 119.8(7) . . . no
C7 C12 C11 121.9(7) . . . no
F1 C13 F2 104.2(7) . . . yes
F1 C13 F3 103.5(7) . . . yes
F1 C13 C10 112.1(7) . . . yes
F2 C13 F3 107.6(7) . . . yes
F2 C13 C10 114.7(7) . . . yes
F3 C13 C10 113.8(7) . . . yes
Mo1 C14 O1 176.0(7) . . . yes
Mo1 C15 O2 179.0(8) . . . yes
Mo1 C16 O3 176.9(7) . . . yes
Mo1 C1 H1 126.00 . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
Mo1 C2 H2 126.00 . . . no
C1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
Mo1 C3 H3 125.00 . . . no
C2 C3 H3 125.00 . . . no
C4 C3 H3 125.00 . . . no
Mo1 C4 H4 126.00 . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 126.00 . . . no
Mo1 C5 H5 126.00 . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mo1 C6 H6A 107.00 . . . no
Mo1 C6 H6B 107.00 . . . no
C7 C6 H6A 106.00 . . . no
C7 C6 H6B 107.00 . . . no
H6A C6 H6B 107.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C7 C12 H12 119.00 . . . no
C11 C12 H12 119.00 . . . no

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Mo1 C1 C5 115.9(7) . . . . no
C3 Mo1 C1 C2 -37.0(5) . . . . no
C3 Mo1 C1 C5 78.9(5) . . . . no
C4 Mo1 C1 C2 -77.5(5) . . . . no
C4 Mo1 C1 C5 38.4(5) . . . . no
C5 Mo1 C1 C2 -115.9(7) . . . . no
C6 Mo1 C1 C2 -14.8(6) . . . . no
C6 Mo1 C1 C5 101.1(5) . . . . no
C14 Mo1 C1 C2 -140.4(5) . . . . no
C14 Mo1 C1 C5 -24.5(7) . . . . no
C15 Mo1 C1 C2 148.8(5) . . . . no
C15 Mo1 C1 C5 -95.4(5) . . . . no
C16 Mo1 C1 C2 72.3(5) . . . . no
C16 Mo1 C1 C5 -171.8(5) . . . . no
C1 Mo1 C2 C3 -115.8(7) . . . . no
C3 Mo1 C2 C1 115.8(7) . . . . no
C4 Mo1 C2 C1 79.8(5) . . . . no
C4 Mo1 C2 C3 -36.0(5) . . . . no
C5 Mo1 C2 C1 37.9(5) . . . . no
C5 Mo1 C2 C3 -77.9(6) . . . . no
C6 Mo1 C2 C1 169.4(5) . . . . no
C6 Mo1 C2 C3 53.6(6) . . . . no
C14 Mo1 C2 C1 87.9(8) . . . . no
C14 Mo1 C2 C3 -27.9(10) . . . . no
C15 Mo1 C2 C1 -35.9(6) . . . . no
C15 Mo1 C2 C3 -151.7(5) . . . . no
C16 Mo1 C2 C1 -115.2(5) . . . . no
C16 Mo1 C2 C3 129.0(6) . . . . no
C1 Mo1 C3 C2 37.6(5) . . . . no
C1 Mo1 C3 C4 -80.3(6) . . . . no
C2 Mo1 C3 C4 -118.0(8) . . . . no
C4 Mo1 C3 C2 118.0(8) . . . . no
C5 Mo1 C3 C2 80.2(6) . . . . no
C5 Mo1 C3 C4 -37.8(5) . . . . no
C6 Mo1 C3 C2 -126.6(6) . . . . no
C6 Mo1 C3 C4 115.5(5) . . . . no
C14 Mo1 C3 C2 166.1(5) . . . . no
C14 Mo1 C3 C4 48.1(6) . . . . no
C15 Mo1 C3 C2 47.8(8) . . . . no
C15 Mo1 C3 C4 -70.2(8) . . . . no
C16 Mo1 C3 C2 -59.4(6) . . . . no
C16 Mo1 C3 C4 -177.3(5) . . . . no
C1 Mo1 C4 C3 77.4(6) . . . . no
C1 Mo1 C4 C5 -38.7(5) . . . . no
C2 Mo1 C4 C3 36.1(5) . . . . no
C2 Mo1 C4 C5 -80.1(5) . . . . no
C3 Mo1 C4 C5 -116.2(7) . . . . no
C5 Mo1 C4 C3 116.2(7) . . . . no
C6 Mo1 C4 C3 -63.2(5) . . . . no
C6 Mo1 C4 C5 -179.4(5) . . . . no
C14 Mo1 C4 C3 -140.4(5) . . . . no
C14 Mo1 C4 C5 103.4(5) . . . . no
C15 Mo1 C4 C3 139.4(5) . . . . no
C15 Mo1 C4 C5 23.3(6) . . . . no
C16 Mo1 C4 C3 4.9(9) . . . . no
C16 Mo1 C4 C5 -111.3(7) . . . . no
C1 Mo1 C5 C4 114.1(7) . . . . no
C2 Mo1 C5 C1 -37.1(5) . . . . no
C2 Mo1 C5 C4 77.0(5) . . . . no
C3 Mo1 C5 C1 -77.6(5) . . . . no
C3 Mo1 C5 C4 36.5(5) . . . . no
C4 Mo1 C5 C1 -114.1(7) . . . . no
C6 Mo1 C5 C1 -113.3(5) . . . . no
C6 Mo1 C5 C4 0.8(6) . . . . no
C14 Mo1 C5 C1 163.1(5) . . . . no
C14 Mo1 C5 C4 -82.9(5) . . . . no
C15 Mo1 C5 C1 84.8(5) . . . . no
C15 Mo1 C5 C4 -161.1(5) . . . . no
C16 Mo1 C5 C1 13.4(8) . . . . no
C16 Mo1 C5 C4 127.4(6) . . . . no
C1 Mo1 C6 C7 166.4(5) . . . . no
C2 Mo1 C6 C7 157.9(6) . . . . no
C3 Mo1 C6 C7 -174.8(6) . . . . no
C4 Mo1 C6 C7 -144.2(6) . . . . no
C5 Mo1 C6 C7 -144.6(5) . . . . no
C14 Mo1 C6 C7 -48.5(6) . . . . no
C15 Mo1 C6 C7 9.7(7) . . . . no
C16 Mo1 C6 C7 64.4(6) . . . . no
Mo1 C1 C2 C3 64.9(6) . . . . no
C5 C1 C2 Mo1 -64.0(6) . . . . no
C5 C1 C2 C3 0.9(9) . . . . no
Mo1 C1 C5 C4 -66.4(6) . . . . no
C2 C1 C5 Mo1 65.2(6) . . . . no
C2 C1 C5 C4 -1.2(9) . . . . no
Mo1 C2 C3 C4 63.5(6) . . . . no
C1 C2 C3 Mo1 -63.7(6) . . . . no
C1 C2 C3 C4 -0.2(10) . . . . no
Mo1 C3 C4 C5 62.8(6) . . . . no
C2 C3 C4 Mo1 -63.4(6) . . . . no
C2 C3 C4 C5 -0.6(10) . . . . no
Mo1 C4 C5 C1 65.5(6) . . . . no
C3 C4 C5 Mo1 -64.4(6) . . . . no
C3 C4 C5 C1 1.1(9) . . . . no
Mo1 C6 C7 C8 -90.5(8) . . . . no
Mo1 C6 C7 C12 92.8(8) . . . . no
C6 C7 C8 C9 -178.0(7) . . . . no
C12 C7 C8 C9 -1.1(11) . . . . no
C6 C7 C12 C11 177.8(7) . . . . no
C8 C7 C12 C11 0.9(12) . . . . no
C7 C8 C9 C10 -0.1(12) . . . . no
C8 C9 C10 C11 1.5(12) . . . . no
C8 C9 C10 C13 -178.8(8) . . . . no
C9 C10 C11 C12 -1.7(11) . . . . no
C13 C10 C11 C12 178.6(7) . . . . no
C9 C10 C13 F1 -68.7(10) . . . . no
C9 C10 C13 F2 172.7(7) . . . . no
C9 C10 C13 F3 48.3(11) . . . . no
C11 C10 C13 F1 111.0(8) . . . . no
C11 C10 C13 F2 -7.6(11) . . . . no
C11 C10 C13 F3 -132.0(8) . . . . no
C10 C11 C12 C7 0.5(12) . . . . no



#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_reiro19_0m
_database_code_depnum_ccdc_archive 'CCDC 1441621'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H10 F6 Mo O3'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C17 H10 F6 Mo O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         472.19
_chemical_compound_source        'see text'

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'
Mo Mo -1.6832 0.6857 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   8.4202(4)
_cell_length_b                   10.2245(6)
_cell_length_c                   10.5319(7)
_cell_angle_alpha                101.377(3)
_cell_angle_beta                 102.663(3)
_cell_angle_gamma                103.044(3)
_cell_volume                     832.29(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    7749
_cell_measurement_theta_min      2.5377
_cell_measurement_theta_max      24.9995
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.095
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    0.867
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Kaposi
scanspeed                           10 s per frame
dx                                  35 mm
4602 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            42092
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3044
# number of observed reflections (> n sig(I))
_reflns_number_gt                2732
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0171P)²+0.7006P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    noref

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3044
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.072

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo Uani 0.24882(2) 0.24277(2) 0.38836(2) 1.000 0.0127(1) d . . .
F1 F Uani -0.54628(18) 0.09798(16) -0.11867(16) 1.000 0.0352(5) d . . .
F2 F Uani -0.50489(17) 0.31821(16) -0.06516(16) 1.000 0.0320(5) d . . .
F3 F Uani -0.48072(18) 0.20877(19) 0.08906(15) 1.000 0.0389(6) d . . .
F4 F Uani 0.21524(17) 0.44379(16) -0.14912(15) 1.000 0.0302(5) d . . .
F5 F Uani -0.02397(19) 0.47185(17) -0.23878(16) 1.000 0.0369(6) d . . .
F6 F Uani 0.0337(2) 0.28178(17) -0.30900(15) 1.000 0.0418(6) d . . .
O1 O Uani 0.3757(2) 0.45568(17) 0.22973(16) 1.000 0.0216(5) d . . .
O2 O Uani 0.2573(2) 0.52419(18) 0.57727(18) 1.000 0.0282(6) d . . .
O3 O Uani -0.1330(2) 0.21372(19) 0.37491(17) 1.000 0.0253(6) d . . .
C1 C Uani 0.3650(4) 0.1756(3) 0.5764(3) 1.000 0.0362(11) d . . .
C2 C Uani 0.2579(4) 0.0529(3) 0.4815(3) 1.000 0.0375(10) d . . .
C3 C Uani 0.3252(3) 0.0325(3) 0.3717(3) 1.000 0.0273(9) d . . .
C4 C Uani 0.4723(3) 0.1406(3) 0.3970(3) 1.000 0.0233(8) d . . .
C5 C Uani 0.4976(3) 0.2292(3) 0.5237(3) 1.000 0.0275(9) d . . .
C6 C Uani 0.1033(3) 0.1256(2) 0.1621(2) 1.000 0.0166(7) d . . .
C7 C Uani 0.0025(3) 0.1898(2) 0.0724(2) 1.000 0.0134(7) d . . .
C8 C Uani -0.1688(3) 0.1768(2) 0.0642(2) 1.000 0.0155(7) d . . .
C9 C Uani -0.2631(3) 0.2359(2) -0.0204(2) 1.000 0.0154(7) d . . .
C10 C Uani -0.1932(3) 0.3063(2) -0.1034(2) 1.000 0.0162(7) d . . .
C11 C Uani -0.0245(3) 0.3169(2) -0.0995(2) 1.000 0.0150(7) d . . .
C12 C Uani 0.0716(3) 0.2601(2) -0.0128(2) 1.000 0.0154(7) d . . .
C13 C Uani 0.3256(3) 0.3763(2) 0.2857(2) 1.000 0.0156(7) d . . .
C14 C Uani 0.2563(3) 0.4220(3) 0.5088(2) 1.000 0.0195(8) d . . .
C15 C Uani 0.0064(3) 0.2265(2) 0.3765(2) 1.000 0.0175(8) d . . .
C16 C Uani -0.4470(3) 0.2165(3) -0.0278(2) 1.000 0.0221(8) d . . .
C17 C Uani 0.0498(3) 0.3794(3) -0.1978(2) 1.000 0.0201(8) d . . .
H1 H Uiso 0.35690 0.21090 0.66970 1.000 0.0430 c RU . .
H2 H Uiso 0.15890 -0.01290 0.49460 1.000 0.0450 c RU . .
H3 H Uiso 0.28070 -0.04990 0.29160 1.000 0.0330 c RU . .
H4 H Uiso 0.55220 0.14770 0.33940 1.000 0.0280 c RU . .
H5 H Uiso 0.60000 0.30920 0.57300 1.000 0.0330 c RU . .
H6A H Uiso 0.18860 0.10030 0.11810 1.000 0.0200 c RU . .
H6B H Uiso 0.02570 0.03730 0.16280 1.000 0.0200 c RU . .
H8 H Uiso -0.22130 0.12640 0.11790 1.000 0.0190 c RU . .
H10 H Uiso -0.25880 0.34640 -0.16160 1.000 0.0190 c RU . .
H12 H Uiso 0.18690 0.26910 -0.01130 1.000 0.0180 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 2.311(3) . . yes
Mo1 C2 2.350(3) . . yes
Mo1 C3 2.365(3) . . yes
Mo1 C4 2.343(3) . . yes
Mo1 C5 2.311(3) . . yes
Mo1 C6 2.355(2) . . yes
Mo1 C13 1.985(2) . . yes
Mo1 C14 1.992(3) . . yes
Mo1 C15 1.984(3) . . yes
F1 C16 1.348(3) . . yes
F2 C16 1.334(3) . . yes
F3 C16 1.335(3) . . yes
F4 C17 1.333(3) . . yes
F5 C17 1.332(3) . . yes
F6 C17 1.340(3) . . yes
O1 C13 1.152(3) . . yes
O2 C14 1.144(3) . . yes
O3 C15 1.147(3) . . yes
C1 C2 1.409(4) . . no
C1 C5 1.404(4) . . no
C2 C3 1.396(4) . . no
C3 C4 1.396(4) . . no
C4 C5 1.399(4) . . no
C6 C7 1.479(3) . . no
C7 C8 1.400(4) . . no
C7 C12 1.398(3) . . no
C8 C9 1.381(3) . . no
C9 C10 1.383(3) . . no
C9 C16 1.499(4) . . no
C10 C11 1.391(4) . . no
C11 C12 1.387(3) . . no
C11 C17 1.495(3) . . no
C1 H1 1.0000 . . no
C2 H2 1.0000 . . no
C3 H3 1.0000 . . no
C4 H4 1.0000 . . no
C5 H5 1.0000 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C8 H8 0.9500 . . no
C10 H10 0.9500 . . no
C12 H12 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C2 35.18(11) . . . yes
C1 Mo1 C3 57.86(11) . . . yes
C1 Mo1 C4 58.31(11) . . . yes
C1 Mo1 C5 35.36(11) . . . yes
C1 Mo1 C6 134.76(9) . . . yes
C1 Mo1 C13 137.38(11) . . . yes
C1 Mo1 C14 89.04(10) . . . yes
C1 Mo1 C15 108.42(10) . . . yes
C2 Mo1 C3 34.43(11) . . . yes
C2 Mo1 C4 57.80(11) . . . yes
C2 Mo1 C5 58.39(11) . . . yes
C2 Mo1 C6 100.40(9) . . . yes
C2 Mo1 C13 154.22(11) . . . yes
C2 Mo1 C14 118.26(10) . . . yes
C2 Mo1 C15 95.19(10) . . . yes
C3 Mo1 C4 34.49(10) . . . yes
C3 Mo1 C5 57.80(10) . . . yes
C3 Mo1 C6 79.43(9) . . . yes
C3 Mo1 C13 121.43(10) . . . yes
C3 Mo1 C14 146.61(10) . . . yes
C3 Mo1 C15 115.49(9) . . . yes
C4 Mo1 C5 34.99(10) . . . yes
C4 Mo1 C6 95.34(10) . . . yes
C4 Mo1 C13 96.79(10) . . . yes
C4 Mo1 C14 125.95(10) . . . yes
C4 Mo1 C15 149.84(10) . . . yes
C5 Mo1 C6 130.31(10) . . . yes
C5 Mo1 C13 104.14(10) . . . yes
C5 Mo1 C14 93.26(10) . . . yes
C5 Mo1 C15 143.34(9) . . . yes
C6 Mo1 C13 75.96(8) . . . yes
C6 Mo1 C14 133.63(9) . . . yes
C6 Mo1 C15 75.21(9) . . . yes
C13 Mo1 C14 78.79(10) . . . yes
C13 Mo1 C15 108.14(9) . . . yes
C14 Mo1 C15 76.67(10) . . . yes
Mo1 C1 C2 73.92(18) . . . yes
Mo1 C1 C5 72.30(17) . . . yes
C2 C1 C5 107.9(3) . . . no
Mo1 C2 C1 70.90(18) . . . yes
Mo1 C2 C3 73.36(18) . . . yes
C1 C2 C3 107.5(3) . . . no
Mo1 C3 C2 72.21(18) . . . yes
Mo1 C3 C4 71.92(17) . . . yes
C2 C3 C4 108.7(3) . . . no
Mo1 C4 C3 73.60(16) . . . yes
Mo1 C4 C5 71.24(16) . . . yes
C3 C4 C5 107.9(3) . . . no
Mo1 C5 C1 72.34(17) . . . yes
Mo1 C5 C4 73.77(17) . . . yes
C1 C5 C4 108.0(3) . . . no
Mo1 C6 C7 121.98(14) . . . yes
C6 C7 C8 121.4(2) . . . no
C6 C7 C12 121.5(2) . . . no
C8 C7 C12 117.0(2) . . . no
C7 C8 C9 121.3(2) . . . no
C8 C9 C10 121.2(2) . . . no
C8 C9 C16 119.3(2) . . . no
C10 C9 C16 119.4(2) . . . no
C9 C10 C11 118.3(2) . . . no
C10 C11 C12 120.7(2) . . . no
C10 C11 C17 119.7(2) . . . no
C12 C11 C17 119.5(2) . . . no
C7 C12 C11 121.4(2) . . . no
Mo1 C13 O1 177.5(2) . . . yes
Mo1 C14 O2 178.7(2) . . . yes
Mo1 C15 O3 176.47(18) . . . yes
F1 C16 F2 105.65(18) . . . yes
F1 C16 F3 105.9(2) . . . yes
F1 C16 C9 111.9(2) . . . yes
F2 C16 F3 107.0(2) . . . yes
F2 C16 C9 113.0(2) . . . yes
F3 C16 C9 112.91(18) . . . yes
F4 C17 F5 106.6(2) . . . yes
F4 C17 F6 105.8(2) . . . yes
F4 C17 C11 113.14(18) . . . yes
F5 C17 F6 106.40(17) . . . yes
F5 C17 C11 113.2(2) . . . yes
F6 C17 C11 111.2(2) . . . yes
Mo1 C1 H1 126.00 . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
Mo1 C2 H2 126.00 . . . no
C1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
Mo1 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
Mo1 C4 H4 126.00 . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 126.00 . . . no
Mo1 C5 H5 126.00 . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mo1 C6 H6A 107.00 . . . no
Mo1 C6 H6B 107.00 . . . no
C7 C6 H6A 107.00 . . . no
C7 C6 H6B 107.00 . . . no
H6A C6 H6B 107.00 . . . no
C7 C8 H8 119.00 . . . no
C9 C8 H8 119.00 . . . no
C9 C10 H10 121.00 . . . no
C11 C10 H10 121.00 . . . no
C7 C12 H12 119.00 . . . no
C11 C12 H12 119.00 . . . no

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Mo1 C1 C5 115.3(3) . . . . no
C3 Mo1 C1 C2 -36.93(19) . . . . no
C3 Mo1 C1 C5 78.34(19) . . . . no
C4 Mo1 C1 C2 -77.8(2) . . . . no
C4 Mo1 C1 C5 37.47(18) . . . . no
C5 Mo1 C1 C2 -115.3(3) . . . . no
C6 Mo1 C1 C2 -15.1(3) . . . . no
C6 Mo1 C1 C5 100.2(2) . . . . no
C13 Mo1 C1 C2 -140.04(19) . . . . no
C13 Mo1 C1 C5 -24.8(2) . . . . no
C14 Mo1 C1 C2 147.7(2) . . . . no
C14 Mo1 C1 C5 -96.99(19) . . . . no
C15 Mo1 C1 C2 72.1(2) . . . . no
C15 Mo1 C1 C5 -172.60(17) . . . . no
C1 Mo1 C2 C3 -115.9(3) . . . . no
C3 Mo1 C2 C1 115.9(3) . . . . no
C4 Mo1 C2 C1 79.4(2) . . . . no
C4 Mo1 C2 C3 -36.48(17) . . . . no
C5 Mo1 C2 C1 37.92(19) . . . . no
C5 Mo1 C2 C3 -77.95(19) . . . . no
C6 Mo1 C2 C1 169.17(19) . . . . no
C6 Mo1 C2 C3 53.30(19) . . . . no
C13 Mo1 C2 C1 90.0(3) . . . . no
C13 Mo1 C2 C3 -25.9(3) . . . . no
C14 Mo1 C2 C1 -37.3(2) . . . . no
C14 Mo1 C2 C3 -153.17(17) . . . . no
C15 Mo1 C2 C1 -114.9(2) . . . . no
C15 Mo1 C2 C3 129.18(18) . . . . no
C1 Mo1 C3 C2 37.75(19) . . . . no
C1 Mo1 C3 C4 -79.56(19) . . . . no
C2 Mo1 C3 C4 -117.3(3) . . . . no
C4 Mo1 C3 C2 117.3(3) . . . . no
C5 Mo1 C3 C2 79.8(2) . . . . no
C5 Mo1 C3 C4 -37.51(17) . . . . no
C6 Mo1 C3 C2 -126.66(19) . . . . no
C6 Mo1 C3 C4 116.03(18) . . . . no
C13 Mo1 C3 C2 167.13(17) . . . . no
C13 Mo1 C3 C4 49.8(2) . . . . no
C14 Mo1 C3 C2 46.3(3) . . . . no
C14 Mo1 C3 C4 -71.1(3) . . . . no
C15 Mo1 C3 C2 -58.8(2) . . . . no
C15 Mo1 C3 C4 -176.10(16) . . . . no
C1 Mo1 C4 C3 78.15(19) . . . . no
C1 Mo1 C4 C5 -37.88(18) . . . . no
C2 Mo1 C4 C3 36.42(17) . . . . no
C2 Mo1 C4 C5 -79.60(19) . . . . no
C3 Mo1 C4 C5 -116.0(3) . . . . no
C5 Mo1 C4 C3 116.0(3) . . . . no
C6 Mo1 C4 C3 -62.52(18) . . . . no
C6 Mo1 C4 C5 -178.54(17) . . . . no
C13 Mo1 C4 C3 -138.97(17) . . . . no
C13 Mo1 C4 C5 105.01(18) . . . . no
C14 Mo1 C4 C3 139.98(17) . . . . no
C14 Mo1 C4 C5 24.0(2) . . . . no
C15 Mo1 C4 C3 7.0(3) . . . . no
C15 Mo1 C4 C5 -109.0(2) . . . . no
C1 Mo1 C5 C4 115.5(3) . . . . no
C2 Mo1 C5 C1 -37.72(18) . . . . no
C2 Mo1 C5 C4 77.77(19) . . . . no
C3 Mo1 C5 C1 -78.53(19) . . . . no
C3 Mo1 C5 C4 36.96(17) . . . . no
C4 Mo1 C5 C1 -115.5(3) . . . . no
C6 Mo1 C5 C1 -113.58(18) . . . . no
C6 Mo1 C5 C4 1.9(2) . . . . no
C13 Mo1 C5 C1 162.99(17) . . . . no
C13 Mo1 C5 C4 -81.52(18) . . . . no
C14 Mo1 C5 C1 83.74(19) . . . . no
C14 Mo1 C5 C4 -160.78(18) . . . . no
C15 Mo1 C5 C1 11.8(3) . . . . no
C15 Mo1 C5 C4 127.30(19) . . . . no
C1 Mo1 C6 C7 162.79(19) . . . . no
C2 Mo1 C6 C7 154.0(2) . . . . no
C3 Mo1 C6 C7 -178.5(2) . . . . no
C4 Mo1 C6 C7 -147.8(2) . . . . no
C5 Mo1 C6 C7 -148.88(19) . . . . no
C13 Mo1 C6 C7 -52.11(19) . . . . no
C14 Mo1 C6 C7 6.9(3) . . . . no
C15 Mo1 C6 C7 61.35(19) . . . . no
Mo1 C1 C2 C3 64.7(2) . . . . no
C5 C1 C2 Mo1 -64.8(2) . . . . no
C5 C1 C2 C3 -0.1(4) . . . . no
Mo1 C1 C5 C4 -65.7(2) . . . . no
C2 C1 C5 Mo1 65.9(2) . . . . no
C2 C1 C5 C4 0.2(4) . . . . no
Mo1 C2 C3 C4 63.1(2) . . . . no
C1 C2 C3 Mo1 -63.1(2) . . . . no
C1 C2 C3 C4 0.0(4) . . . . no
Mo1 C3 C4 C5 63.4(2) . . . . no
C2 C3 C4 Mo1 -63.3(2) . . . . no
C2 C3 C4 C5 0.1(3) . . . . no
Mo1 C4 C5 C1 64.7(2) . . . . no
C3 C4 C5 Mo1 -65.0(2) . . . . no
C3 C4 C5 C1 -0.2(3) . . . . no
Mo1 C6 C7 C8 -88.5(2) . . . . no
Mo1 C6 C7 C12 94.8(2) . . . . no
C6 C7 C8 C9 -179.49(19) . . . . no
C12 C7 C8 C9 -2.6(3) . . . . no
C6 C7 C12 C11 178.20(19) . . . . no
C8 C7 C12 C11 1.3(3) . . . . no
C7 C8 C9 C10 2.1(3) . . . . no
C7 C8 C9 C16 178.7(2) . . . . no
C8 C9 C10 C11 -0.3(3) . . . . no
C16 C9 C10 C11 -176.8(2) . . . . no
C8 C9 C16 F1 -86.7(2) . . . . no
C8 C9 C16 F2 154.26(19) . . . . no
C8 C9 C16 F3 32.7(3) . . . . no
C10 C9 C16 F1 90.0(3) . . . . no
C10 C9 C16 F2 -29.1(3) . . . . no
C10 C9 C16 F3 -150.7(2) . . . . no
C9 C10 C11 C12 -1.0(3) . . . . no
C9 C10 C11 C17 173.7(2) . . . . no
C10 C11 C12 C7 0.5(3) . . . . no
C17 C11 C12 C7 -174.3(2) . . . . no
C10 C11 C17 F4 149.6(2) . . . . no
C10 C11 C17 F5 28.2(3) . . . . no
C10 C11 C17 F6 -91.5(3) . . . . no
C12 C11 C17 F4 -35.6(3) . . . . no
C12 C11 C17 F5 -157.0(2) . . . . no
C12 C11 C17 F6 83.3(3) . . . . no



#===END
