# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_grali3_0ma
_database_code_depnum_ccdc_archive 'CCDC 1055255'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H12 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            'C15 H12 Mo O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         336.19
_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'
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           Orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z

_cell_length_a                   16.6109(4)
_cell_length_b                   8.7885(2)
_cell_length_c                   17.8015(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2598.75(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9727
_cell_measurement_theta_min      2.5961
_cell_measurement_theta_max      25.3402

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.931

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Poethig
scanspeed                           10 s per frame
dx                                  35 mm
2822 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            74161
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0107
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_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             2382
# number of observed reflections (> n sig(I))
_reflns_number_gt                2194
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 1997), 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     
'calc w=1/[σ²(Fo²)+(0.0297P)²+3.7007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    refall

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         2382
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.071

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

# 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 0.40893(1) 0.23201(2) 0.60517(1) 1.000 0.0127(1) d . . .
O1 O Uani 0.40605(9) -0.11974(19) 0.63335(10) 1.000 0.0262(6) d . . .
O2 O Uani 0.55067(10) 0.1827(2) 0.71840(10) 1.000 0.0296(5) d . . .
O3 O Uani 0.56777(10) 0.2979(2) 0.51599(9) 1.000 0.0269(5) d . . .
C1 C Uani 0.32889(13) 0.4416(3) 0.57600(14) 1.000 0.0192(7) d . . .
C2 C Uani 0.27548(13) 0.3189(3) 0.59050(13) 1.000 0.0173(6) d . . .
C3 C Uani 0.28403(13) 0.2760(3) 0.66626(14) 1.000 0.0189(7) d . . .
C4 C Uani 0.34312(13) 0.3709(3) 0.69905(13) 1.000 0.0209(7) d . . .
C5 C Uani 0.36989(14) 0.4752(3) 0.64338(13) 1.000 0.0205(7) d . . .
C6 C Uani 0.38339(14) 0.1214(3) 0.48511(12) 1.000 0.0184(6) d . . .
C7 C Uani 0.36054(13) 0.2363(2) 0.42764(12) 1.000 0.0165(6) d . . .
C8 C Uani 0.41805(14) 0.3223(3) 0.38914(12) 1.000 0.0189(7) d . . .
C9 C Uani 0.39596(14) 0.4322(3) 0.33737(13) 1.000 0.0211(7) d . . .
C10 C Uani 0.31588(15) 0.4602(3) 0.32223(13) 1.000 0.0230(7) d . . .
C11 C Uani 0.25760(15) 0.3734(3) 0.35757(12) 1.000 0.0244(7) d . . .
C12 C Uani 0.27946(15) 0.2629(3) 0.40922(13) 1.000 0.0203(7) d . . .
C13 C Uani 0.40809(12) 0.0079(3) 0.62149(13) 1.000 0.0179(7) d . . .
C14 C Uani 0.49820(13) 0.2018(3) 0.67800(13) 1.000 0.0199(7) d . . .
C15 C Uani 0.50828(13) 0.2731(2) 0.54637(13) 1.000 0.0175(6) d . . .
H1 H Uiso 0.3343(15) 0.489(3) 0.5313(16) 1.000 0.026(7) d . . .
H2 H Uiso 0.2431(14) 0.273(3) 0.5573(13) 1.000 0.009(6) d . . .
H3 H Uiso 0.2554(15) 0.199(3) 0.6897(13) 1.000 0.017(6) d . . .
H4 H Uiso 0.3593(15) 0.369(3) 0.7483(15) 1.000 0.022(6) d . . .
H5 H Uiso 0.4077(15) 0.551(3) 0.6502(14) 1.000 0.021(7) d . . .
H6A H Uiso 0.3424(15) 0.052(3) 0.4907(13) 1.000 0.020(6) d . . .
H6B H Uiso 0.4305(15) 0.065(3) 0.4715(13) 1.000 0.019(6) d . . .
H8 H Uiso 0.4745(16) 0.306(3) 0.3981(12) 1.000 0.015(6) d . . .
H9 H Uiso 0.4352(16) 0.489(3) 0.3136(15) 1.000 0.025(7) d . . .
H10 H Uiso 0.3027(15) 0.533(3) 0.2883(14) 1.000 0.024(7) d . . .
H11 H Uiso 0.2026(17) 0.391(3) 0.3463(14) 1.000 0.024(7) d . . .
H12 H Uiso 0.2406(16) 0.207(3) 0.4310(14) 1.000 0.019(6) d . . .


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

# 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 2.330(2) . . yes
Mo1 C2 2.359(2) . . yes
Mo1 C3 2.374(2) . . yes
Mo1 C4 2.341(2) . . yes
Mo1 C5 2.335(3) . . yes
Mo1 C6 2.386(2) . . yes
Mo1 C13 1.991(3) . . yes
Mo1 C14 1.988(2) . . yes
Mo1 C15 1.987(2) . . yes
O1 C13 1.142(3) . . yes
O2 C14 1.142(3) . . yes
O3 C15 1.147(3) . . yes
C1 C2 1.420(3) . . no
C1 C5 1.411(3) . . no
C2 C3 1.408(3) . . no
C3 C4 1.414(3) . . no
C4 C5 1.421(3) . . no
C6 C7 1.487(3) . . no
C7 C8 1.398(3) . . no
C7 C12 1.406(3) . . no
C8 C9 1.385(3) . . no
C9 C10 1.379(3) . . no
C10 C11 1.384(4) . . no
C11 C12 1.386(3) . . no
C1 H1 0.90(3) . . no
C2 H2 0.90(2) . . no
C3 H3 0.93(3) . . no
C4 H4 0.92(3) . . no
C5 H5 0.92(3) . . no
C6 H6A 0.92(3) . . no
C6 H6B 0.96(3) . . no
C8 H8 0.96(3) . . no
C9 H9 0.92(3) . . no
C10 H10 0.91(3) . . no
C11 H11 0.95(3) . . no
C12 H12 0.90(3) . . 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 35.25(8) . . . yes
C1 Mo1 C3 58.32(9) . . . yes
C1 Mo1 C4 58.69(9) . . . yes
C1 Mo1 C5 35.20(8) . . . yes
C1 Mo1 C6 91.21(9) . . . yes
C1 Mo1 C13 144.15(8) . . . yes
C1 Mo1 C14 132.58(10) . . . yes
C1 Mo1 C15 102.29(8) . . . yes
C2 Mo1 C3 34.60(8) . . . yes
C2 Mo1 C4 58.09(8) . . . yes
C2 Mo1 C5 58.33(8) . . . yes
C2 Mo1 C6 82.28(8) . . . yes
C2 Mo1 C13 109.26(9) . . . yes
C2 Mo1 C14 144.74(9) . . . yes
C2 Mo1 C15 131.55(8) . . . yes
C3 Mo1 C4 34.90(8) . . . yes
C3 Mo1 C5 58.32(9) . . . yes
C3 Mo1 C6 108.74(8) . . . yes
C3 Mo1 C13 95.06(9) . . . yes
C3 Mo1 C14 112.02(9) . . . yes
C3 Mo1 C15 159.61(8) . . . yes
C4 Mo1 C5 35.40(9) . . . yes
C4 Mo1 C6 140.27(8) . . . yes
C4 Mo1 C13 114.11(9) . . . yes
C4 Mo1 C14 87.27(9) . . . yes
C4 Mo1 C15 132.00(8) . . . yes
C5 Mo1 C6 125.77(8) . . . yes
C5 Mo1 C13 149.44(9) . . . yes
C5 Mo1 C14 98.01(9) . . . yes
C5 Mo1 C15 102.58(8) . . . yes
C6 Mo1 C13 74.12(9) . . . yes
C6 Mo1 C14 131.49(9) . . . yes
C6 Mo1 C15 75.52(8) . . . yes
C13 Mo1 C14 77.17(10) . . . yes
C13 Mo1 C15 105.21(8) . . . yes
C14 Mo1 C15 75.42(9) . . . yes
Mo1 C1 C2 73.48(14) . . . yes
Mo1 C1 C5 72.58(14) . . . yes
C2 C1 C5 107.8(2) . . . no
Mo1 C2 C1 71.27(13) . . . yes
Mo1 C2 C3 73.29(13) . . . yes
C1 C2 C3 108.3(2) . . . no
Mo1 C3 C2 72.11(13) . . . yes
Mo1 C3 C4 71.25(13) . . . yes
C2 C3 C4 107.9(2) . . . no
Mo1 C4 C3 73.85(14) . . . yes
Mo1 C4 C5 72.08(14) . . . yes
C3 C4 C5 108.0(2) . . . no
Mo1 C5 C1 72.22(15) . . . yes
Mo1 C5 C4 72.52(15) . . . yes
C1 C5 C4 107.9(2) . . . no
Mo1 C6 C7 112.65(16) . . . yes
C6 C7 C8 122.0(2) . . . no
C6 C7 C12 121.2(2) . . . no
C8 C7 C12 116.8(2) . . . no
C7 C8 C9 121.5(2) . . . no
C8 C9 C10 120.7(2) . . . no
C9 C10 C11 119.2(2) . . . no
C10 C11 C12 120.3(2) . . . no
C7 C12 C11 121.5(2) . . . no
Mo1 C13 O1 177.4(2) . . . yes
Mo1 C14 O2 178.2(2) . . . yes
Mo1 C15 O3 176.3(2) . . . yes
Mo1 C1 H1 120.3(16) . . . no
C2 C1 H1 125.0(17) . . . no
C5 C1 H1 127.2(17) . . . no
Mo1 C2 H2 119.5(16) . . . no
C1 C2 H2 126.7(16) . . . no
C3 C2 H2 124.9(16) . . . no
Mo1 C3 H3 122.4(16) . . . no
C2 C3 H3 125.1(15) . . . no
C4 C3 H3 127.0(15) . . . no
Mo1 C4 H4 122.4(16) . . . no
C3 C4 H4 126.0(16) . . . no
C5 C4 H4 125.9(16) . . . no
Mo1 C5 H5 120.7(16) . . . no
C1 C5 H5 126.2(16) . . . no
C4 C5 H5 125.9(16) . . . no
Mo1 C6 H6A 107.8(15) . . . no
Mo1 C6 H6B 107.0(14) . . . no
C7 C6 H6A 109.6(16) . . . no
C7 C6 H6B 112.7(15) . . . no
H6A C6 H6B 107(2) . . . no
C7 C8 H8 120.3(15) . . . no
C9 C8 H8 118.2(15) . . . no
C8 C9 H9 119.7(16) . . . no
C10 C9 H9 119.6(16) . . . no
C9 C10 H10 119.3(16) . . . no
C11 C10 H10 121.5(16) . . . no
C10 C11 H11 119.2(16) . . . no
C12 C11 H11 120.5(16) . . . no
C7 C12 H12 119.8(17) . . . no
C11 C12 H12 118.8(17) . . . 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(2) . . . . no
C3 Mo1 C1 C2 -36.61(13) . . . . no
C3 Mo1 C1 C5 78.71(15) . . . . no
C4 Mo1 C1 C2 -77.79(15) . . . . no
C4 Mo1 C1 C5 37.53(13) . . . . no
C5 Mo1 C1 C2 -115.3(2) . . . . no
C6 Mo1 C1 C2 74.78(14) . . . . no
C6 Mo1 C1 C5 -169.90(14) . . . . no
C13 Mo1 C1 C2 10.8(2) . . . . no
C13 Mo1 C1 C5 126.08(17) . . . . no
C14 Mo1 C1 C2 -128.40(15) . . . . no
C14 Mo1 C1 C5 -13.08(19) . . . . no
C15 Mo1 C1 C2 150.22(14) . . . . no
C15 Mo1 C1 C5 -94.47(15) . . . . no
C1 Mo1 C2 C3 -116.7(2) . . . . no
C3 Mo1 C2 C1 116.7(2) . . . . no
C4 Mo1 C2 C1 79.67(15) . . . . no
C4 Mo1 C2 C3 -36.99(15) . . . . no
C5 Mo1 C2 C1 37.75(14) . . . . no
C5 Mo1 C2 C3 -78.90(16) . . . . no
C6 Mo1 C2 C1 -103.21(15) . . . . no
C6 Mo1 C2 C3 140.13(16) . . . . no
C13 Mo1 C2 C1 -173.35(14) . . . . no
C13 Mo1 C2 C3 70.00(16) . . . . no
C14 Mo1 C2 C1 91.7(2) . . . . no
C14 Mo1 C2 C3 -25.0(2) . . . . no
C15 Mo1 C2 C1 -40.43(18) . . . . no
C15 Mo1 C2 C3 -157.08(14) . . . . no
C1 Mo1 C3 C2 37.31(15) . . . . no
C1 Mo1 C3 C4 -79.49(16) . . . . no
C2 Mo1 C3 C4 -116.8(2) . . . . no
C4 Mo1 C3 C2 116.8(2) . . . . no
C5 Mo1 C3 C2 78.94(16) . . . . no
C5 Mo1 C3 C4 -37.86(14) . . . . no
C6 Mo1 C3 C2 -42.13(17) . . . . no
C6 Mo1 C3 C4 -158.92(14) . . . . no
C13 Mo1 C3 C2 -117.06(16) . . . . no
C13 Mo1 C3 C4 126.15(15) . . . . no
C14 Mo1 C3 C2 164.76(15) . . . . no
C14 Mo1 C3 C4 47.96(17) . . . . no
C15 Mo1 C3 C2 56.8(3) . . . . no
C15 Mo1 C3 C4 -60.0(3) . . . . no
C1 Mo1 C4 C3 78.31(15) . . . . no
C1 Mo1 C4 C5 -37.32(13) . . . . no
C2 Mo1 C4 C3 36.66(14) . . . . no
C2 Mo1 C4 C5 -78.97(15) . . . . no
C3 Mo1 C4 C5 -115.6(2) . . . . no
C5 Mo1 C4 C3 115.6(2) . . . . no
C6 Mo1 C4 C3 32.2(2) . . . . no
C6 Mo1 C4 C5 -83.43(18) . . . . no
C13 Mo1 C4 C3 -61.79(16) . . . . no
C13 Mo1 C4 C5 -177.42(13) . . . . no
C14 Mo1 C4 C3 -136.42(16) . . . . no
C14 Mo1 C4 C5 107.95(14) . . . . no
C15 Mo1 C4 C3 156.04(14) . . . . no
C15 Mo1 C4 C5 40.42(18) . . . . no
C1 Mo1 C5 C4 116.03(19) . . . . no
C2 Mo1 C5 C1 -37.81(13) . . . . no
C2 Mo1 C5 C4 78.22(14) . . . . no
C3 Mo1 C5 C1 -78.71(15) . . . . no
C3 Mo1 C5 C4 37.32(13) . . . . no
C4 Mo1 C5 C1 -116.03(19) . . . . no
C6 Mo1 C5 C1 12.48(17) . . . . no
C6 Mo1 C5 C4 128.50(13) . . . . no
C13 Mo1 C5 C1 -111.39(19) . . . . no
C13 Mo1 C5 C4 4.6(2) . . . . no
C14 Mo1 C5 C1 170.31(14) . . . . no
C14 Mo1 C5 C4 -73.66(14) . . . . no
C15 Mo1 C5 C1 93.56(15) . . . . no
C15 Mo1 C5 C4 -150.42(13) . . . . no
C1 Mo1 C6 C7 23.84(16) . . . . no
C2 Mo1 C6 C7 58.03(16) . . . . no
C3 Mo1 C6 C7 80.64(17) . . . . no
C4 Mo1 C6 C7 61.9(2) . . . . no
C5 Mo1 C6 C7 16.7(2) . . . . no
C13 Mo1 C6 C7 170.65(17) . . . . no
C14 Mo1 C6 C7 -133.40(16) . . . . no
C15 Mo1 C6 C7 -78.54(16) . . . . no
Mo1 C1 C2 C3 64.39(17) . . . . no
C5 C1 C2 Mo1 -64.95(17) . . . . no
C5 C1 C2 C3 -0.6(3) . . . . no
Mo1 C1 C5 C4 -64.23(17) . . . . no
C2 C1 C5 Mo1 65.55(17) . . . . no
C2 C1 C5 C4 1.3(3) . . . . no
Mo1 C2 C3 C4 62.66(17) . . . . no
C1 C2 C3 Mo1 -63.08(17) . . . . no
C1 C2 C3 C4 -0.4(3) . . . . no
Mo1 C3 C4 C5 64.46(17) . . . . no
C2 C3 C4 Mo1 -63.22(17) . . . . no
C2 C3 C4 C5 1.2(3) . . . . no
Mo1 C4 C5 C1 64.04(17) . . . . no
C3 C4 C5 Mo1 -65.62(17) . . . . no
C3 C4 C5 C1 -1.6(3) . . . . no
Mo1 C6 C7 C8 82.2(2) . . . . no
Mo1 C6 C7 C12 -98.2(2) . . . . no
C6 C7 C8 C9 -178.0(2) . . . . no
C12 C7 C8 C9 2.3(3) . . . . no
C6 C7 C12 C11 177.8(2) . . . . no
C8 C7 C12 C11 -2.5(3) . . . . no
C7 C8 C9 C10 0.0(4) . . . . no
C8 C9 C10 C11 -2.2(4) . . . . no
C9 C10 C11 C12 1.9(4) . . . . no
C10 C11 C12 C7 0.5(4) . . . . no

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===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_grali4_0m
_database_code_depnum_ccdc_archive 'CCDC 1055256'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H7 F5 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            'C15 H7 F5 Mo O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         426.15
_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 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   8.1106(2)
_cell_length_b                   14.7261(4)
_cell_length_c                   12.4891(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.409(1)
_cell_angle_gamma                90
_cell_volume                     1467.12(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.1590
_cell_measurement_theta_max      25.3730

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.915

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Poethig
scanspeed                           10 s per frame
dx                                  35 mm
2398 frames measured in 8 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            39156
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0100
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             2689
# number of observed reflections (> n sig(I))
_reflns_number_gt                2466
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 1997), 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     
'calc w=1/[σ²(Fo²)+(0.0126P)²+1.1243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         2689
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0369
_refine_ls_wR_factor_gt          0.0358
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.047

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

# 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 0.73514(2) 0.30671(1) 0.57608(1) 1.000 0.0143(1) d . . .
F1 F Uani 0.98124(15) 0.15894(8) 0.35665(9) 1.000 0.0374(4) d . . .
F2 F Uani 0.87554(16) 0.01755(9) 0.22779(9) 1.000 0.0456(4) d . . .
F3 F Uani 0.68646(15) -0.11554(8) 0.29621(10) 1.000 0.0443(4) d . . .
F4 F Uani 0.61401(15) -0.10619(7) 0.50161(11) 1.000 0.0432(4) d . . .
F5 F Uani 0.72294(14) 0.03382(7) 0.63137(8) 1.000 0.0326(4) d . . .
O1 O Uani 0.59636(17) 0.23237(9) 0.34317(11) 1.000 0.0336(4) d . . .
O2 O Uani 0.34540(17) 0.31854(10) 0.55617(13) 1.000 0.0417(5) d . . .
O3 O Uani 0.68134(18) 0.18513(9) 0.77499(11) 1.000 0.0339(4) d . . .
C1 C Uani 0.9950(2) 0.38108(12) 0.62178(14) 1.000 0.0232(5) d . . .
C2 C Uani 0.9212(3) 0.40281(13) 0.51354(15) 1.000 0.0309(6) d . . .
C3 C Uani 0.7723(3) 0.45205(12) 0.51712(16) 1.000 0.0330(6) d . . .
C4 C Uani 0.7541(2) 0.45926(11) 0.62765(15) 1.000 0.0257(5) d . . .
C5 C Uani 0.8924(2) 0.41577(11) 0.69163(14) 1.000 0.0208(5) d . . .
C6 C Uani 0.9139(2) 0.18133(11) 0.57068(14) 1.000 0.0196(5) d . . .
C7 C Uani 0.85439(19) 0.10316(11) 0.49937(13) 1.000 0.0167(5) d . . .
C8 C Uani 0.8890(2) 0.09458(12) 0.39453(14) 1.000 0.0220(5) d . . .
C9 C Uani 0.8343(2) 0.02252(13) 0.32738(14) 1.000 0.0266(6) d . . .
C10 C Uani 0.7399(2) -0.04518(12) 0.36154(15) 1.000 0.0270(6) d . . .
C11 C Uani 0.7035(2) -0.04018(12) 0.46491(16) 1.000 0.0250(6) d . . .
C12 C Uani 0.7606(2) 0.03243(11) 0.53019(14) 1.000 0.0198(5) d . . .
C13 C Uani 0.6468(2) 0.25574(11) 0.43038(15) 1.000 0.0217(5) d . . .
C14 C Uani 0.4880(2) 0.31474(12) 0.56526(15) 1.000 0.0263(6) d . . .
C15 C Uani 0.6972(2) 0.22652(12) 0.70033(15) 1.000 0.0228(5) d . . .
H1 H Uiso 1.10600 0.35080 0.64510 1.000 0.0280 c R . .
H2 H Uiso 0.97290 0.39290 0.44760 1.000 0.0370 c R . .
H3 H Uiso 0.70080 0.48300 0.45400 1.000 0.0400 c R . .
H4 H Uiso 0.66600 0.49490 0.65570 1.000 0.0310 c R . .
H5 H Uiso 0.91730 0.41370 0.77300 1.000 0.0250 c R . .
H6A H Uiso 1.01780 0.20420 0.54890 1.000 0.0240 c R . .
H6B H Uiso 0.94550 0.15790 0.64590 1.000 0.0240 c R . .


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

# 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 2.3522(17) . . yes
Mo1 C2 2.306(2) . . yes
Mo1 C3 2.3009(18) . . yes
Mo1 C4 2.3344(16) . . yes
Mo1 C5 2.3715(17) . . yes
Mo1 C6 2.3560(16) . . yes
Mo1 C13 1.9791(18) . . yes
Mo1 C14 1.9880(17) . . yes
Mo1 C15 2.0173(18) . . yes
F1 C8 1.345(2) . . yes
F2 C9 1.347(2) . . yes
F3 C10 1.341(2) . . yes
F4 C11 1.342(2) . . yes
F5 C12 1.353(2) . . yes
O1 C13 1.145(2) . . yes
O2 C14 1.143(2) . . yes
O3 C15 1.141(2) . . yes
C1 C2 1.413(3) . . no
C1 C5 1.406(2) . . no
C2 C3 1.416(3) . . no
C3 C4 1.419(3) . . no
C4 C5 1.408(2) . . no
C6 C7 1.482(2) . . no
C7 C8 1.394(2) . . no
C7 C12 1.385(2) . . no
C8 C9 1.375(3) . . no
C9 C10 1.371(3) . . no
C10 C11 1.377(3) . . no
C11 C12 1.373(2) . . 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

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 35.29(6) . . . yes
C1 Mo1 C3 58.74(7) . . . yes
C1 Mo1 C4 58.23(6) . . . yes
C1 Mo1 C5 34.63(6) . . . yes
C1 Mo1 C6 80.95(6) . . . yes
C1 Mo1 C13 124.01(6) . . . yes
C1 Mo1 C14 146.83(7) . . . yes
C1 Mo1 C15 109.90(6) . . . yes
C2 Mo1 C3 35.81(8) . . . yes
C2 Mo1 C4 59.22(7) . . . yes
C2 Mo1 C5 58.50(6) . . . yes
C2 Mo1 C6 91.58(7) . . . yes
C2 Mo1 C13 94.11(7) . . . yes
C2 Mo1 C14 130.85(8) . . . yes
C2 Mo1 C15 145.08(7) . . . yes
C3 Mo1 C4 35.63(7) . . . yes
C3 Mo1 C5 58.51(6) . . . yes
C3 Mo1 C6 127.08(7) . . . yes
C3 Mo1 C13 96.04(7) . . . yes
C3 Mo1 C14 96.41(8) . . . yes
C3 Mo1 C15 146.89(7) . . . yes
C4 Mo1 C5 34.81(6) . . . yes
C4 Mo1 C6 138.75(6) . . . yes
C4 Mo1 C13 127.84(7) . . . yes
C4 Mo1 C14 88.67(7) . . . yes
C4 Mo1 C15 111.26(7) . . . yes
C5 Mo1 C6 106.38(6) . . . yes
C5 Mo1 C13 151.88(6) . . . yes
C5 Mo1 C14 115.21(7) . . . yes
C5 Mo1 C15 93.92(7) . . . yes
C6 Mo1 C13 78.40(6) . . . yes
C6 Mo1 C14 131.52(7) . . . yes
C6 Mo1 C15 75.14(6) . . . yes
C13 Mo1 C14 76.53(7) . . . yes
C13 Mo1 C15 113.90(7) . . . yes
C14 Mo1 C15 78.18(7) . . . yes
Mo1 C1 C2 70.56(11) . . . yes
Mo1 C1 C5 73.44(10) . . . yes
C2 C1 C5 108.39(16) . . . no
Mo1 C2 C1 74.15(11) . . . yes
Mo1 C2 C3 71.91(12) . . . yes
C1 C2 C3 107.58(17) . . . no
Mo1 C3 C2 72.28(11) . . . yes
Mo1 C3 C4 73.47(10) . . . yes
C2 C3 C4 107.96(17) . . . no
Mo1 C4 C3 70.90(10) . . . yes
Mo1 C4 C5 74.03(9) . . . yes
C3 C4 C5 107.81(16) . . . no
Mo1 C5 C1 71.94(10) . . . yes
Mo1 C5 C4 71.16(10) . . . yes
C1 C5 C4 108.26(15) . . . no
Mo1 C6 C7 119.38(11) . . . yes
C6 C7 C8 122.42(15) . . . no
C6 C7 C12 123.57(15) . . . no
C8 C7 C12 114.02(15) . . . no
F1 C8 C7 119.06(15) . . . yes
F1 C8 C9 117.89(15) . . . yes
C7 C8 C9 123.05(16) . . . no
F2 C9 C8 119.89(16) . . . yes
F2 C9 C10 119.57(16) . . . yes
C8 C9 C10 120.53(16) . . . no
F3 C10 C9 120.64(16) . . . yes
F3 C10 C11 120.73(16) . . . yes
C9 C10 C11 118.63(16) . . . no
F4 C11 C10 120.13(16) . . . yes
F4 C11 C12 120.41(17) . . . yes
C10 C11 C12 119.45(16) . . . no
F5 C12 C7 118.45(14) . . . yes
F5 C12 C11 117.23(15) . . . yes
C7 C12 C11 124.33(16) . . . no
Mo1 C13 O1 175.11(15) . . . yes
Mo1 C14 O2 178.13(17) . . . yes
Mo1 C15 O3 175.63(15) . . . 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 108.00 . . . no
C7 C6 H6A 107.00 . . . no
C7 C6 H6B 107.00 . . . no
H6A C6 H6B 107.00 . . . 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 117.00(15) . . . . no
C3 Mo1 C1 C2 -38.33(12) . . . . no
C3 Mo1 C1 C5 78.67(11) . . . . no
C4 Mo1 C1 C2 -80.39(12) . . . . no
C4 Mo1 C1 C5 36.61(10) . . . . no
C5 Mo1 C1 C2 -117.00(15) . . . . no
C6 Mo1 C1 C2 105.85(12) . . . . no
C6 Mo1 C1 C5 -137.15(11) . . . . no
C13 Mo1 C1 C2 36.52(14) . . . . no
C13 Mo1 C1 C5 153.53(10) . . . . no
C14 Mo1 C1 C2 -84.71(16) . . . . no
C14 Mo1 C1 C5 32.29(17) . . . . no
C15 Mo1 C1 C2 176.34(11) . . . . no
C15 Mo1 C1 C5 -66.65(11) . . . . no
C1 Mo1 C2 C3 -115.03(16) . . . . no
C3 Mo1 C2 C1 115.03(16) . . . . no
C4 Mo1 C2 C1 77.34(11) . . . . no
C4 Mo1 C2 C3 -37.69(11) . . . . no
C5 Mo1 C2 C1 36.43(10) . . . . no
C5 Mo1 C2 C3 -78.60(12) . . . . no
C6 Mo1 C2 C1 -71.87(11) . . . . no
C6 Mo1 C2 C3 173.10(11) . . . . no
C13 Mo1 C2 C1 -150.36(11) . . . . no
C13 Mo1 C2 C3 94.62(12) . . . . no
C14 Mo1 C2 C1 133.93(12) . . . . no
C14 Mo1 C2 C3 18.90(15) . . . . no
C15 Mo1 C2 C1 -6.01(18) . . . . no
C15 Mo1 C2 C3 -121.04(14) . . . . no
C1 Mo1 C3 C2 37.77(11) . . . . no
C1 Mo1 C3 C4 -77.86(12) . . . . no
C2 Mo1 C3 C4 -115.62(17) . . . . no
C4 Mo1 C3 C2 115.62(17) . . . . no
C5 Mo1 C3 C2 78.57(12) . . . . no
C5 Mo1 C3 C4 -37.06(10) . . . . no
C6 Mo1 C3 C2 -8.66(14) . . . . no
C6 Mo1 C3 C4 -124.28(11) . . . . no
C13 Mo1 C3 C2 -88.66(12) . . . . no
C13 Mo1 C3 C4 155.71(12) . . . . no
C14 Mo1 C3 C2 -165.73(11) . . . . no
C14 Mo1 C3 C4 78.65(12) . . . . no
C15 Mo1 C3 C2 116.12(15) . . . . no
C15 Mo1 C3 C4 0.5(2) . . . . no
C1 Mo1 C4 C3 79.42(13) . . . . no
C1 Mo1 C4 C5 -36.42(10) . . . . no
C2 Mo1 C4 C3 37.88(13) . . . . no
C2 Mo1 C4 C5 -77.95(11) . . . . no
C3 Mo1 C4 C5 -115.84(16) . . . . no
C5 Mo1 C4 C3 115.84(16) . . . . no
C6 Mo1 C4 C3 88.78(14) . . . . no
C6 Mo1 C4 C5 -27.05(15) . . . . no
C13 Mo1 C4 C3 -31.20(15) . . . . no
C13 Mo1 C4 C5 -147.03(10) . . . . no
C14 Mo1 C4 C3 -102.95(13) . . . . no
C14 Mo1 C4 C5 141.22(11) . . . . no
C15 Mo1 C4 C3 -179.71(12) . . . . no
C15 Mo1 C4 C5 64.45(11) . . . . no
C1 Mo1 C5 C4 117.35(15) . . . . no
C2 Mo1 C5 C1 -37.14(11) . . . . no
C2 Mo1 C5 C4 80.21(12) . . . . no
C3 Mo1 C5 C1 -79.41(12) . . . . no
C3 Mo1 C5 C4 37.95(11) . . . . no
C4 Mo1 C5 C1 -117.35(15) . . . . no
C6 Mo1 C5 C1 44.43(11) . . . . no
C6 Mo1 C5 C4 161.79(10) . . . . no
C13 Mo1 C5 C1 -51.62(17) . . . . no
C13 Mo1 C5 C4 65.74(17) . . . . no
C14 Mo1 C5 C1 -161.15(10) . . . . no
C14 Mo1 C5 C4 -43.80(12) . . . . no
C15 Mo1 C5 C1 120.08(11) . . . . no
C15 Mo1 C5 C4 -122.57(11) . . . . no
C1 Mo1 C6 C7 -152.74(13) . . . . no
C2 Mo1 C6 C7 -118.96(13) . . . . no
C3 Mo1 C6 C7 -113.91(13) . . . . no
C4 Mo1 C6 C7 -160.80(11) . . . . no
C5 Mo1 C6 C7 -176.50(12) . . . . no
C13 Mo1 C6 C7 -25.09(13) . . . . no
C14 Mo1 C6 C7 34.95(16) . . . . no
C15 Mo1 C6 C7 93.75(13) . . . . no
Mo1 C1 C2 C3 64.63(14) . . . . no
C5 C1 C2 Mo1 -64.15(12) . . . . no
C5 C1 C2 C3 0.5(2) . . . . no
Mo1 C1 C5 C4 -62.27(12) . . . . no
C2 C1 C5 Mo1 62.30(13) . . . . no
C2 C1 C5 C4 0.0(2) . . . . no
Mo1 C2 C3 C4 65.32(13) . . . . no
C1 C2 C3 Mo1 -66.12(14) . . . . no
C1 C2 C3 C4 -0.8(2) . . . . no
Mo1 C3 C4 C5 65.35(12) . . . . no
C2 C3 C4 Mo1 -64.54(13) . . . . no
C2 C3 C4 C5 0.8(2) . . . . no
Mo1 C4 C5 C1 62.77(12) . . . . no
C3 C4 C5 Mo1 -63.29(12) . . . . no
C3 C4 C5 C1 -0.52(19) . . . . no
Mo1 C6 C7 C8 95.02(17) . . . . no
Mo1 C6 C7 C12 -85.14(18) . . . . no
C6 C7 C8 F1 0.7(2) . . . . no
C6 C7 C8 C9 -179.86(16) . . . . no
C12 C7 C8 F1 -179.15(15) . . . . no
C12 C7 C8 C9 0.3(2) . . . . no
C6 C7 C12 F5 -1.0(2) . . . . no
C6 C7 C12 C11 179.54(16) . . . . no
C8 C7 C12 F5 178.89(14) . . . . no
C8 C7 C12 C11 -0.6(2) . . . . no
F1 C8 C9 F2 0.9(2) . . . . no
F1 C8 C9 C10 179.97(16) . . . . no
C7 C8 C9 F2 -178.53(16) . . . . no
C7 C8 C9 C10 0.5(3) . . . . no
F2 C9 C10 F3 -0.9(3) . . . . no
F2 C9 C10 C11 178.03(16) . . . . no
C8 C9 C10 F3 -179.97(16) . . . . no
C8 C9 C10 C11 -1.0(3) . . . . no
F3 C10 C11 F4 0.2(3) . . . . no
F3 C10 C11 C12 179.67(15) . . . . no
C9 C10 C11 F4 -178.77(16) . . . . no
C9 C10 C11 C12 0.7(3) . . . . no
F4 C11 C12 F5 0.1(2) . . . . no
F4 C11 C12 C7 179.60(16) . . . . no
C10 C11 C12 F5 -179.39(15) . . . . no
C10 C11 C12 C7 0.1(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C1 H1 O2 1.0000 2.4500 3.231(2) 134.00 1_655 yes
C3 H3 F2 1.0000 2.3000 3.225(2) 153.00 2_655 yes
C5 H5 F5 1.0000 2.5200 3.087(2) 116.00 2_656 yes
C6 H6A F1 0.9900 2.4600 2.843(2) 103.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END


