# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Cr2-23F2-THF
_database_code_depnum_ccdc_archive 'CCDC 1876318'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H28 Cr2 F8 O10'
_chemical_formula_moiety         'C36 H28 Cr2 F8 O10'
_chemical_formula_weight         876.59
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.7406(17)
_cell_length_b                   10.942(3)
_cell_length_c                   10.945(3)
_cell_angle_alpha                106.608(5)
_cell_angle_beta                 92.5406(11)
_cell_angle_gamma                100.923(4)
_cell_volume                     867.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2934
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      31.34
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.036
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             444.00
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  0.974

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            8386
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_theta_max         31.456
_diffrn_reflns_theta_min         1.952
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4806
_reflns_number_gt                4139
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0857
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4806
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0409P)²+0.8378P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.41345(3) 1.07462(2) 0.49809(2) 0.01100(7) Uani 1 1 d . . . . .
F1 F 0.28778(15) 0.54704(11) 0.21302(11) 0.0255(2) Uani 1 1 d . . . . .
F2 F 0.01321(16) 0.36435(11) 0.08754(11) 0.0278(2) Uani 1 1 d . . . . .
F3 F 0.39480(16) 0.76178(11) 0.82006(10) 0.0261(2) Uani 1 1 d . . . . .
F4 F 0.33188(15) 0.77979(11) 1.06001(10) 0.0250(2) Uani 1 1 d . . . . .
O1 O 0.22810(14) 0.92633(11) 0.38465(10) 0.0133(2) Uani 1 1 d . . . . .
O2 O 0.39542(14) 0.78181(11) 0.38890(11) 0.0139(2) Uani 1 1 d . . . . .
O3 O 0.31051(15) 1.04666(11) 0.65638(10) 0.0140(2) Uani 1 1 d . . . . .
O4 O 0.47588(15) 0.90046(11) 0.65799(10) 0.0136(2) Uani 1 1 d . . . . .
O5 O 0.25207(15) 1.21970(12) 0.47711(12) 0.0165(2) Uani 1 1 d . . . . .
C1 C 0.2552(2) 0.81102(15) 0.35409(14) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.1075(2) 0.70530(16) 0.27502(14) 0.0141(3) Uani 1 1 d . . . . .
C3 C 0.1291(2) 0.57988(17) 0.21274(16) 0.0179(3) Uani 1 1 d . . . . .
C4 C -0.0147(2) 0.48440(17) 0.14633(16) 0.0201(3) Uani 1 1 d . . . . .
C5 C -0.1822(2) 0.50980(18) 0.13879(17) 0.0223(3) Uani 1 1 d . . . . .
H5 H -0.2797 0.4432 0.0929 0.027 Uiso 1 1 calc R U . . .
C6 C -0.2049(2) 0.63491(18) 0.19976(17) 0.0208(3) Uani 1 1 d . . . . .
H6 H -0.3191 0.6545 0.1959 0.025 Uiso 1 1 calc R U . . .
C7 C -0.0614(2) 0.73110(17) 0.26618(15) 0.0167(3) Uani 1 1 d . . . . .
H7 H -0.0785 0.8165 0.3066 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3681(2) 0.96911(15) 0.70629(14) 0.0132(3) Uani 1 1 d . . . . .
C9 C 0.3112(2) 0.96411(16) 0.83391(15) 0.0151(3) Uani 1 1 d . . . . .
C10 C 0.3361(2) 0.86653(17) 0.88638(16) 0.0175(3) Uani 1 1 d . . . . .
C11 C 0.2990(2) 0.87412(17) 1.01093(16) 0.0185(3) Uani 1 1 d . . . . .
C12 C 0.2356(2) 0.97652(19) 1.08570(16) 0.0214(3) Uani 1 1 d . . . . .
H12 H 0.2105 0.9803 1.1707 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2091(2) 1.0743(2) 1.03403(17) 0.0233(4) Uani 1 1 d . . . . .
H13 H 0.1651 1.1460 1.0840 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2464(2) 1.06815(18) 0.91011(16) 0.0201(3) Uani 1 1 d . . . . .
H14 H 0.2276 1.1359 0.8762 0.024 Uiso 1 1 calc R U . . .
C15 C 0.0817(2) 1.18354(19) 0.40289(17) 0.0224(3) Uani 1 1 d . . . . .
H15A H -0.0079 1.1378 0.4455 0.027 Uiso 1 1 calc R U . . .
H15B H 0.0877 1.1248 0.3163 0.027 Uiso 1 1 calc R U . . .
C16 C 0.0333(3) 1.3082(2) 0.3935(2) 0.0393(5) Uani 1 1 d . . . . .
H16A H -0.0815 1.3175 0.4274 0.047 Uiso 1 1 calc R U . . .
H16B H 0.0251 1.3095 0.3033 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1818(3) 1.4163(2) 0.4740(2) 0.0309(4) Uani 1 1 d . . . . .
H17A H 0.1504 1.4523 0.5619 0.037 Uiso 1 1 calc R U . . .
H17B H 0.2101 1.4877 0.4347 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3360(3) 1.34848(19) 0.4752(2) 0.0275(4) Uani 1 1 d . . . . .
H18A H 0.3986 1.3445 0.3977 0.033 Uiso 1 1 calc R U . . .
H18B H 0.4212 1.3939 0.5523 0.033 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O2 2.0082(12) 2_676 ?
Cr1 O4 2.0084(12) 2_676 ?
Cr1 O1 2.0102(12) . ?
Cr1 O3 2.0157(12) . ?
Cr1 O5 2.2512(12) . ?
Cr1 Cr1 2.3079(6) 2_676 ?
F1 C3 1.3435(19) . ?
F2 C4 1.350(2) . ?
F3 C10 1.341(2) . ?
F4 C11 1.350(2) . ?
O1 C1 1.2700(19) . ?
O2 C1 1.2611(18) . ?
O2 Cr1 2.0081(12) 2_676 ?
O3 C8 1.2664(18) . ?
O4 C8 1.2607(18) . ?
O4 Cr1 2.0085(11) 2_676 ?
O5 C18 1.442(2) . ?
O5 C15 1.442(2) . ?
C1 C2 1.494(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.394(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.380(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.496(2) . ?
C9 C10 1.388(2) . ?
C9 C14 1.398(2) . ?
C10 C11 1.388(2) . ?
C11 C12 1.373(3) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.511(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.516(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cr1 O4 90.18(5) 2_676 2_676 ?
O2 Cr1 O1 177.90(5) 2_676 . ?
O4 Cr1 O1 89.57(5) 2_676 . ?
O2 Cr1 O3 89.06(5) 2_676 . ?
O4 Cr1 O3 177.74(5) 2_676 . ?
O1 Cr1 O3 91.11(5) . . ?
O2 Cr1 O5 91.09(5) 2_676 . ?
O4 Cr1 O5 86.59(5) 2_676 . ?
O1 Cr1 O5 90.98(5) . . ?
O3 Cr1 O5 95.55(5) . . ?
O2 Cr1 Cr1 89.88(4) 2_676 2_676 ?
O4 Cr1 Cr1 88.44(4) 2_676 2_676 ?
O1 Cr1 Cr1 88.03(4) . 2_676 ?
O3 Cr1 Cr1 89.43(3) . 2_676 ?
O5 Cr1 Cr1 174.94(3) . 2_676 ?
C1 O1 Cr1 119.85(10) . . ?
C1 O2 Cr1 118.26(10) . 2_676 ?
C8 O3 Cr1 118.07(10) . . ?
C8 O4 Cr1 119.56(10) . 2_676 ?
C18 O5 C15 108.20(13) . . ?
C18 O5 Cr1 121.08(10) . . ?
C15 O5 Cr1 123.53(10) . . ?
O2 C1 O1 123.97(15) . . ?
O2 C1 C2 119.39(14) . . ?
O1 C1 C2 116.62(13) . . ?
C3 C2 C7 118.01(15) . . ?
C3 C2 C1 122.97(14) . . ?
C7 C2 C1 118.99(14) . . ?
F1 C3 C4 117.59(15) . . ?
F1 C3 C2 122.17(15) . . ?
C4 C3 C2 120.23(16) . . ?
F2 C4 C5 120.36(16) . . ?
F2 C4 C3 117.98(16) . . ?
C5 C4 C3 121.66(16) . . ?
C4 C5 C6 118.55(16) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 120.11(16) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 121.43(16) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
O4 C8 O3 124.21(14) . . ?
O4 C8 C9 118.14(13) . . ?
O3 C8 C9 117.58(14) . . ?
C10 C9 C14 117.75(15) . . ?
C10 C9 C8 122.75(14) . . ?
C14 C9 C8 119.18(14) . . ?
F3 C10 C9 122.13(14) . . ?
F3 C10 C11 117.43(15) . . ?
C9 C10 C11 120.43(16) . . ?
F4 C11 C12 119.75(15) . . ?
F4 C11 C10 118.50(16) . . ?
C12 C11 C10 121.72(16) . . ?
C11 C12 C13 118.39(15) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 120.41(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 121.29(16) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
O5 C15 C16 107.00(16) . . ?
O5 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
O5 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 C17 104.91(16) . . ?
C15 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
C17 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
C16 C17 C18 103.43(17) . . ?
C16 C17 H17A 111.1 . . ?
C18 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
C18 C17 H17B 111.1 . . ?
H17A C17 H17B 109.0 . . ?
O5 C18 C17 103.36(15) . . ?
O5 C18 H18A 111.1 . . ?
C17 C18 H18A 111.1 . . ?
O5 C18 H18B 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?

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
Cr1 O2 C1 O1 1.1(2) 2_676 . . . ?
Cr1 O2 C1 C2 -177.19(10) 2_676 . . . ?
Cr1 O1 C1 O2 -1.3(2) . . . . ?
Cr1 O1 C1 C2 176.99(9) . . . . ?
O2 C1 C2 C3 -15.1(2) . . . . ?
O1 C1 C2 C3 166.53(15) . . . . ?
O2 C1 C2 C7 162.63(14) . . . . ?
O1 C1 C2 C7 -15.7(2) . . . . ?
C7 C2 C3 F1 178.13(15) . . . . ?
C1 C2 C3 F1 -4.1(2) . . . . ?
C7 C2 C3 C4 -1.1(2) . . . . ?
C1 C2 C3 C4 176.69(15) . . . . ?
F1 C3 C4 F2 0.8(2) . . . . ?
C2 C3 C4 F2 179.99(15) . . . . ?
F1 C3 C4 C5 -178.80(16) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
F2 C4 C5 C6 -179.47(16) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 C2 -0.7(3) . . . . ?
C3 C2 C7 C6 1.2(2) . . . . ?
C1 C2 C7 C6 -176.61(14) . . . . ?
Cr1 O4 C8 O3 6.7(2) 2_676 . . . ?
Cr1 O4 C8 C9 -170.09(10) 2_676 . . . ?
Cr1 O3 C8 O4 -5.7(2) . . . . ?
Cr1 O3 C8 C9 171.08(10) . . . . ?
O4 C8 C9 C10 -16.0(2) . . . . ?
O3 C8 C9 C10 167.02(15) . . . . ?
O4 C8 C9 C14 157.36(16) . . . . ?
O3 C8 C9 C14 -19.6(2) . . . . ?
C14 C9 C10 F3 178.84(16) . . . . ?
C8 C9 C10 F3 -7.7(3) . . . . ?
C14 C9 C10 C11 -0.6(2) . . . . ?
C8 C9 C10 C11 172.79(15) . . . . ?
F3 C10 C11 F4 3.1(2) . . . . ?
C9 C10 C11 F4 -177.36(15) . . . . ?
F3 C10 C11 C12 -178.93(16) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
F4 C11 C12 C13 177.73(16) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C9 0.0(3) . . . . ?
C10 C9 C14 C13 0.3(3) . . . . ?
C8 C9 C14 C13 -173.33(16) . . . . ?
C18 O5 C15 C16 -19.6(2) . . . . ?
Cr1 O5 C15 C16 -170.07(13) . . . . ?
O5 C15 C16 C17 -3.5(2) . . . . ?
C15 C16 C17 C18 23.5(2) . . . . ?
C15 O5 C18 C17 34.43(19) . . . . ?
Cr1 O5 C18 C17 -174.26(12) . . . . ?
C16 C17 C18 O5 -35.3(2) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Cr2-236F3-THF
_database_code_depnum_ccdc_archive 'CCDC 1876320'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H24 Cr2 F12 O10'
_chemical_formula_moiety         'C36 H24 Cr2 F12 O10'
_chemical_formula_weight         948.55
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_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                   9.6371(12)
_cell_length_b                   11.3166(13)
_cell_length_c                   16.746(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.3523(13)
_cell_angle_gamma                90.0000
_cell_volume                     1796.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6644
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      31.43
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.073
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952.00
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.948

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            13231
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.803
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3819
_reflns_number_gt                3613
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0756
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3819
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0407P)²+1.2042P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.90033(2) 0.47708(2) 0.52819(2) 0.01156(8) Uani 1 1 d . . . . .
F1 F 0.60555(10) 0.40255(9) 0.30046(6) 0.0263(2) Uani 1 1 d . . . . .
F2 F 0.42143(11) 0.45034(11) 0.16645(7) 0.0354(3) Uani 1 1 d . . . . .
F3 F 0.86868(11) 0.74040(9) 0.25558(6) 0.0292(2) Uani 1 1 d . . . . .
F4 F 1.24693(9) 0.13568(8) 0.51255(6) 0.0255(2) Uani 1 1 d . . . . .
F5 F 1.27216(10) -0.08712(9) 0.46594(7) 0.0303(2) Uani 1 1 d . . . . .
F6 F 0.80406(10) 0.16526(9) 0.34244(6) 0.0297(2) Uani 1 1 d . . . . .
O1 O 0.78403(10) 0.51607(9) 0.41982(6) 0.0158(2) Uani 1 1 d . . . . .
O2 O 0.97274(10) 0.56024(10) 0.36479(6) 0.0171(2) Uani 1 1 d . . . . .
O3 O 0.91757(10) 0.30884(9) 0.49120(6) 0.0160(2) Uani 1 1 d . . . . .
O4 O 1.10756(10) 0.35294(9) 0.43715(6) 0.0165(2) Uani 1 1 d . . . . .
O5 O 0.69691(11) 0.43518(10) 0.56813(6) 0.0186(2) Uani 1 1 d . . . . .
C1 C 0.84204(15) 0.54720(12) 0.36146(8) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.74381(15) 0.57077(13) 0.28276(8) 0.0160(3) Uani 1 1 d . . . . .
C3 C 0.62706(16) 0.49848(14) 0.25747(9) 0.0186(3) Uani 1 1 d . . . . .
C4 C 0.53187(16) 0.52244(15) 0.18730(10) 0.0230(3) Uani 1 1 d . . . . .
C5 C 0.54827(17) 0.61964(16) 0.14047(9) 0.0264(3) Uani 1 1 d . . . . .
H5 H 0.4817 0.6357 0.0926 0.032 Uiso 1 1 calc R U . . .
C6 C 0.66267(18) 0.69386(15) 0.16370(9) 0.0250(3) Uani 1 1 d . . . . .
H6 H 0.6754 0.7617 0.1324 0.030 Uiso 1 1 calc R U . . .
C7 C 0.75815(16) 0.66706(14) 0.23343(9) 0.0199(3) Uani 1 1 d . . . . .
C8 C 1.01574(14) 0.28272(12) 0.45391(8) 0.0142(3) Uani 1 1 d . . . . .
C9 C 1.02542(14) 0.15620(12) 0.42776(8) 0.0149(3) Uani 1 1 d . . . . .
C10 C 1.14291(15) 0.08884(13) 0.45782(9) 0.0168(3) Uani 1 1 d . . . . .
C11 C 1.15456(16) -0.02682(13) 0.43372(9) 0.0188(3) Uani 1 1 d . . . . .
C12 C 1.04940(16) -0.07896(13) 0.37884(9) 0.0204(3) Uani 1 1 d . . . . .
H12 H 1.0584 -0.1585 0.3624 0.024 Uiso 1 1 calc R U . . .
C13 C 0.92952(17) -0.01385(14) 0.34768(10) 0.0219(3) Uani 1 1 d . . . . .
H13 H 0.8555 -0.0482 0.3097 0.026 Uiso 1 1 calc R U . . .
C14 C 0.91991(15) 0.10139(13) 0.37289(9) 0.0186(3) Uani 1 1 d . . . . .
C15 C 0.68806(18) 0.41751(16) 0.65268(9) 0.0255(3) Uani 1 1 d . . . . .
H15A H 0.6334 0.4819 0.6724 0.031 Uiso 1 1 calc R U . . .
H15B H 0.7834 0.4153 0.6866 0.031 Uiso 1 1 calc R U . . .
C16 C 0.61422(18) 0.30032(15) 0.65585(10) 0.0263(3) Uani 1 1 d . . . . .
H16A H 0.5630 0.2971 0.7020 0.032 Uiso 1 1 calc R U . . .
H16B H 0.6817 0.2337 0.6601 0.032 Uiso 1 1 calc R U . . .
C17 C 0.51269(17) 0.29885(16) 0.57489(11) 0.0272(4) Uani 1 1 d . . . . .
H17A H 0.4869 0.2170 0.5574 0.033 Uiso 1 1 calc R U . . .
H17B H 0.4257 0.3438 0.5781 0.033 Uiso 1 1 calc R U . . .
C18 C 0.59642(15) 0.35802(14) 0.51757(9) 0.0197(3) Uani 1 1 d . . . . .
H18A H 0.6463 0.2983 0.4900 0.024 Uiso 1 1 calc R U . . .
H18B H 0.5334 0.4044 0.4759 0.024 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 2.0034(10) . ?
Cr1 O4 2.0145(10) 3_766 ?
Cr1 O3 2.0182(10) . ?
Cr1 O2 2.0244(10) 3_766 ?
Cr1 O5 2.2330(10) . ?
Cr1 Cr1 2.3460(5) 3_766 ?
F1 C3 1.3391(18) . ?
F2 C4 1.3367(19) . ?
F3 C7 1.3488(18) . ?
F4 C10 1.3400(16) . ?
F5 C11 1.3496(17) . ?
F6 C14 1.3506(17) . ?
O1 C1 1.2602(18) . ?
O2 C1 1.2594(18) . ?
O2 Cr1 2.0245(10) 3_766 ?
O3 C8 1.2590(17) . ?
O4 C8 1.2580(18) . ?
O4 Cr1 2.0145(10) 3_766 ?
O5 C15 1.4476(18) . ?
O5 C18 1.4568(17) . ?
C1 C2 1.5020(18) . ?
C2 C7 1.389(2) . ?
C2 C3 1.394(2) . ?
C3 C4 1.382(2) . ?
C4 C5 1.376(2) . ?
C5 C6 1.385(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C8 C9 1.5050(19) . ?
C9 C10 1.383(2) . ?
C9 C14 1.388(2) . ?
C10 C11 1.380(2) . ?
C11 C12 1.373(2) . ?
C12 C13 1.390(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(2) . ?
C13 H13 0.9500 . ?
C15 C16 1.511(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr1 O4 90.39(4) . 3_766 ?
O1 Cr1 O3 89.61(4) . . ?
O4 Cr1 O3 176.98(4) 3_766 . ?
O1 Cr1 O2 176.91(4) . 3_766 ?
O4 Cr1 O2 89.56(4) 3_766 3_766 ?
O3 Cr1 O2 90.28(4) . 3_766 ?
O1 Cr1 O5 86.55(4) . . ?
O4 Cr1 O5 92.06(4) 3_766 . ?
O3 Cr1 O5 90.96(4) . . ?
O2 Cr1 O5 96.54(4) 3_766 . ?
O1 Cr1 Cr1 87.24(3) . 3_766 ?
O4 Cr1 Cr1 88.90(3) 3_766 3_766 ?
O3 Cr1 Cr1 88.08(3) . 3_766 ?
O2 Cr1 Cr1 89.67(3) 3_766 3_766 ?
O5 Cr1 Cr1 173.72(3) . 3_766 ?
C1 O1 Cr1 120.67(9) . . ?
C1 O2 Cr1 117.08(9) . 3_766 ?
C8 O3 Cr1 118.97(9) . . ?
C8 O4 Cr1 118.33(9) . 3_766 ?
C15 O5 C18 109.62(11) . . ?
C15 O5 Cr1 122.10(9) . . ?
C18 O5 Cr1 118.75(8) . . ?
O2 C1 O1 125.31(13) . . ?
O2 C1 C2 119.06(12) . . ?
O1 C1 C2 115.63(12) . . ?
C7 C2 C3 116.16(13) . . ?
C7 C2 C1 123.14(13) . . ?
C3 C2 C1 120.62(13) . . ?
F1 C3 C4 118.24(14) . . ?
F1 C3 C2 120.46(13) . . ?
C4 C3 C2 121.30(15) . . ?
F2 C4 C5 120.43(14) . . ?
F2 C4 C3 118.57(15) . . ?
C5 C4 C3 120.99(15) . . ?
C4 C5 C6 119.45(14) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 118.62(15) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
F3 C7 C6 118.01(14) . . ?
F3 C7 C2 118.51(13) . . ?
C6 C7 C2 123.46(15) . . ?
O4 C8 O3 125.72(13) . . ?
O4 C8 C9 116.96(12) . . ?
O3 C8 C9 117.33(12) . . ?
C10 C9 C14 116.69(13) . . ?
C10 C9 C8 120.54(12) . . ?
C14 C9 C8 122.78(13) . . ?
F4 C10 C11 119.02(13) . . ?
F4 C10 C9 119.60(13) . . ?
C11 C10 C9 121.38(13) . . ?
F5 C11 C12 121.07(13) . . ?
F5 C11 C10 117.98(13) . . ?
C12 C11 C10 120.95(13) . . ?
C11 C12 C13 119.15(14) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 118.90(14) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
F6 C14 C13 119.15(13) . . ?
F6 C14 C9 117.91(13) . . ?
C13 C14 C9 122.94(13) . . ?
O5 C15 C16 105.46(12) . . ?
O5 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
O5 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.8 . . ?
C15 C16 C17 102.10(13) . . ?
C15 C16 H16A 111.3 . . ?
C17 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
C17 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C18 C17 C16 103.23(12) . . ?
C18 C17 H17A 111.1 . . ?
C16 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
O5 C18 C17 105.70(12) . . ?
O5 C18 H18A 110.6 . . ?
C17 C18 H18A 110.6 . . ?
O5 C18 H18B 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?

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
Cr1 O2 C1 O1 2.08(19) 3_766 . . . ?
Cr1 O2 C1 C2 -178.44(9) 3_766 . . . ?
Cr1 O1 C1 O2 -2.1(2) . . . . ?
Cr1 O1 C1 C2 178.36(9) . . . . ?
O2 C1 C2 C7 -42.8(2) . . . . ?
O1 C1 C2 C7 136.69(15) . . . . ?
O2 C1 C2 C3 140.57(15) . . . . ?
O1 C1 C2 C3 -39.91(19) . . . . ?
C7 C2 C3 F1 179.01(13) . . . . ?
C1 C2 C3 F1 -4.2(2) . . . . ?
C7 C2 C3 C4 -0.1(2) . . . . ?
C1 C2 C3 C4 176.73(14) . . . . ?
F1 C3 C4 F2 1.3(2) . . . . ?
C2 C3 C4 F2 -179.56(14) . . . . ?
F1 C3 C4 C5 -179.96(14) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
F2 C4 C5 C6 179.30(15) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C4 C5 C6 C7 0.5(2) . . . . ?
C5 C6 C7 F3 -179.67(14) . . . . ?
C5 C6 C7 C2 -1.5(2) . . . . ?
C3 C2 C7 F3 179.42(13) . . . . ?
C1 C2 C7 F3 2.7(2) . . . . ?
C3 C2 C7 C6 1.3(2) . . . . ?
C1 C2 C7 C6 -175.43(14) . . . . ?
Cr1 O4 C8 O3 -0.20(18) 3_766 . . . ?
Cr1 O4 C8 C9 -179.50(9) 3_766 . . . ?
Cr1 O3 C8 O4 0.37(18) . . . . ?
Cr1 O3 C8 C9 179.67(9) . . . . ?
O4 C8 C9 C10 61.73(18) . . . . ?
O3 C8 C9 C10 -117.63(15) . . . . ?
O4 C8 C9 C14 -117.85(15) . . . . ?
O3 C8 C9 C14 62.79(18) . . . . ?
C14 C9 C10 F4 -178.35(13) . . . . ?
C8 C9 C10 F4 2.0(2) . . . . ?
C14 C9 C10 C11 0.5(2) . . . . ?
C8 C9 C10 C11 -179.09(13) . . . . ?
F4 C10 C11 F5 -0.9(2) . . . . ?
C9 C10 C11 F5 -179.75(13) . . . . ?
F4 C10 C11 C12 178.88(14) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
F5 C11 C12 C13 179.47(14) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C12 C13 C14 F6 179.61(14) . . . . ?
C12 C13 C14 C9 0.5(2) . . . . ?
C10 C9 C14 F6 -179.87(13) . . . . ?
C8 C9 C14 F6 -0.3(2) . . . . ?
C10 C9 C14 C13 -0.8(2) . . . . ?
C8 C9 C14 C13 178.80(14) . . . . ?
C18 O5 C15 C16 17.99(17) . . . . ?
Cr1 O5 C15 C16 -127.75(11) . . . . ?
O5 C15 C16 C17 -33.72(16) . . . . ?
C15 C16 C17 C18 36.45(16) . . . . ?
C15 O5 C18 C17 5.49(16) . . . . ?
Cr1 O5 C18 C17 152.53(10) . . . . ?
C16 C17 C18 O5 -26.38(16) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Cr2-35-F2-THF
_database_code_depnum_ccdc_archive 'CCDC 1876319'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H28 Cr2 F8 O10'
_chemical_formula_moiety         'C36 H28 Cr2 F8 O10'
_chemical_formula_weight         876.59
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_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                   10.718(9)
_cell_length_b                   10.847(8)
_cell_length_c                   16.129(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.519(14)
_cell_angle_gamma                90.0000
_cell_volume                     1869(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5133
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      31.24
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.027
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888.00
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.982

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            12559
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3473
_reflns_number_gt                2540
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2035
_refine_ls_wR_factor_gt          0.1839
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3473
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0787P)²+4.8989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.01411(8) 0.02627(8) 0.43078(6) 0.0307(3) Uani 1 1 d . . . . .
F1 F 0.6326(3) -0.1757(3) 0.4070(2) 0.0459(9) Uani 1 1 d . . . . .
F2 F 0.5908(3) -0.2227(4) 0.6933(2) 0.0531(10) Uani 1 1 d . . . . .
F3 F 0.2101(4) 0.6398(3) 0.4885(3) 0.0647(12) Uani 1 1 d . . . . .
F4 F 0.0442(5) 0.5585(4) 0.7445(3) 0.0893(17) Uani 1 1 d . . . . .
O1 O 0.1918(3) -0.0375(3) 0.4459(2) 0.0313(9) Uani 1 1 d . . . . .
O2 O 0.1653(3) -0.0874(3) 0.5788(2) 0.0344(9) Uani 1 1 d . . . . .
O3 O 0.0730(3) 0.1958(3) 0.4703(2) 0.0319(9) Uani 1 1 d . . . . .
O4 O 0.0417(3) 0.1464(3) 0.6023(2) 0.0332(9) Uani 1 1 d . . . . .
O5 O 0.0282(4) 0.0753(4) 0.2954(3) 0.0493(11) Uani 1 1 d . . . . .
C1 C 0.2308(5) -0.0801(5) 0.5160(4) 0.0311(13) Uani 1 1 d . . . . .
C2 C 0.3640(5) -0.1261(5) 0.5272(4) 0.0330(13) Uani 1 1 d . . . . .
C3 C 0.4363(5) -0.1333(5) 0.4589(4) 0.0320(13) Uani 1 1 d . . . . .
H3 H 0.4024 -0.1122 0.4045 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5600(5) -0.1727(5) 0.4735(4) 0.0370(14) Uani 1 1 d . . . . .
C5 C 0.6141(5) -0.2010(5) 0.5506(4) 0.0348(13) Uani 1 1 d . . . . .
H5 H 0.6995 -0.2249 0.5588 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5394(5) -0.1932(5) 0.6155(4) 0.0360(14) Uani 1 1 d . . . . .
C7 C 0.4140(5) -0.1561(5) 0.6062(4) 0.0390(14) Uani 1 1 d . . . . .
H7 H 0.3649 -0.1518 0.6526 0.047 Uiso 1 1 calc R U . . .
C8 C 0.0686(5) 0.2220(5) 0.5470(4) 0.0329(13) Uani 1 1 d . . . . .
C9 C 0.0973(5) 0.3548(5) 0.5733(4) 0.0367(14) Uani 1 1 d . . . . .
C10 C 0.1466(5) 0.4369(5) 0.5177(4) 0.0412(15) Uani 1 1 d . . . . .
H10 H 0.1683 0.4101 0.4646 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1630(6) 0.5583(5) 0.5423(4) 0.0454(16) Uani 1 1 d . . . . .
C12 C 0.1322(6) 0.6029(6) 0.6182(4) 0.0494(17) Uani 1 1 d . . . . .
H12 H 0.1443 0.6869 0.6337 0.059 Uiso 1 1 calc R U . . .
C13 C 0.0830(7) 0.5185(6) 0.6700(4) 0.0520(18) Uani 1 1 d . . . . .
C14 C 0.0631(6) 0.3941(6) 0.6494(4) 0.0474(16) Uani 1 1 d . . . . .
H14 H 0.0274 0.3389 0.6867 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1277(15) 0.1266(17) 0.2585(11) 0.067(5) Uani 0.5 1 d . . P . .
C16 C 0.1208(10) 0.0418(9) 0.1701(6) 0.085(3) Uani 1 1 d . . . . .
C17 C -0.0227(10) 0.0295(7) 0.1539(5) 0.082(3) Uani 1 1 d . . . . .
H17A H -0.0551 0.0885 0.1106 0.098 Uiso 1 1 calc R U . . .
H17B H -0.0458 -0.0551 0.1355 0.098 Uiso 1 1 calc R U . . .
C18 C -0.0730(9) 0.0576(12) 0.2341(6) 0.109(4) Uani 1 1 d . . . . .
H18A H -0.1249 0.1332 0.2289 0.131 Uiso 1 1 calc R U . . .
H18B H -0.1264 -0.0112 0.2506 0.131 Uiso 1 1 calc R U . . .
C15A C 0.1426(14) 0.0224(19) 0.2541(9) 0.067(5) Uani 0.5 1 d . . P . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 2.023(4) . ?
Cr1 O4 2.025(4) 3_556 ?
Cr1 O2 2.028(4) 3_556 ?
Cr1 O3 2.031(4) . ?
Cr1 O5 2.264(5) . ?
Cr1 Cr1 2.347(2) 3_556 ?
F1 C4 1.374(6) . ?
F2 C6 1.369(7) . ?
F3 C11 1.363(7) . ?
F4 C13 1.372(7) . ?
O1 C1 1.261(7) . ?
O2 C1 1.279(6) . ?
O2 Cr1 2.028(4) 3_556 ?
O3 C8 1.274(7) . ?
O4 C8 1.262(6) . ?
O4 Cr1 2.025(4) 3_556 ?
O5 C15 1.379(14) . ?
O5 C18 1.421(9) . ?
O5 C15A 1.551(14) . ?
C1 C2 1.509(7) . ?
C2 C7 1.382(8) . ?
C2 C3 1.398(8) . ?
C3 C4 1.396(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(8) . ?
C5 C6 1.369(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.526(8) . ?
C9 C14 1.377(8) . ?
C9 C10 1.397(8) . ?
C10 C11 1.383(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(9) . ?
C12 C13 1.373(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(9) . ?
C14 H14 0.9500 . ?
C15 C15A 1.14(2) . ?
C15 C16 1.695(18) . ?
C16 C15A 1.373(17) . ?
C16 C17 1.544(13) . ?
C17 C18 1.473(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr1 O4 88.38(15) . 3_556 ?
O1 Cr1 O2 177.23(16) . 3_556 ?
O4 Cr1 O2 91.34(15) 3_556 3_556 ?
O1 Cr1 O3 90.29(15) . . ?
O4 Cr1 O3 176.87(17) 3_556 . ?
O2 Cr1 O3 89.85(15) 3_556 . ?
O1 Cr1 O5 93.63(16) . . ?
O4 Cr1 O5 90.21(16) 3_556 . ?
O2 Cr1 O5 89.12(17) 3_556 . ?
O3 Cr1 O5 92.70(16) . . ?
O1 Cr1 Cr1 89.58(12) . 3_556 ?
O4 Cr1 Cr1 88.21(12) 3_556 3_556 ?
O2 Cr1 Cr1 87.66(12) 3_556 3_556 ?
O3 Cr1 Cr1 88.95(12) . 3_556 ?
O5 Cr1 Cr1 176.38(13) . 3_556 ?
C1 O1 Cr1 118.4(3) . . ?
C1 O2 Cr1 119.8(4) . 3_556 ?
C8 O3 Cr1 118.2(3) . . ?
C8 O4 Cr1 119.6(4) . 3_556 ?
C15 O5 C18 109.2(9) . . ?
C15 O5 C15A 45.5(9) . . ?
C18 O5 C15A 103.7(8) . . ?
C15 O5 Cr1 128.5(8) . . ?
C18 O5 Cr1 122.3(5) . . ?
C15A O5 Cr1 116.3(7) . . ?
O1 C1 O2 124.6(5) . . ?
O1 C1 C2 118.1(5) . . ?
O2 C1 C2 117.3(5) . . ?
C7 C2 C3 121.0(5) . . ?
C7 C2 C1 118.8(5) . . ?
C3 C2 C1 120.2(5) . . ?
C4 C3 C2 117.5(6) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 F1 118.7(5) . . ?
C5 C4 C3 123.5(5) . . ?
F1 C4 C3 117.7(5) . . ?
C4 C5 C6 116.8(5) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
F2 C6 C5 118.0(5) . . ?
F2 C6 C7 118.6(5) . . ?
C5 C6 C7 123.4(6) . . ?
C2 C7 C6 117.7(5) . . ?
C2 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
O4 C8 O3 124.8(5) . . ?
O4 C8 C9 118.0(5) . . ?
O3 C8 C9 117.2(5) . . ?
C14 C9 C10 121.1(5) . . ?
C14 C9 C8 118.6(5) . . ?
C10 C9 C8 120.1(5) . . ?
C11 C10 C9 118.0(6) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
F3 C11 C12 117.6(5) . . ?
F3 C11 C10 118.7(6) . . ?
C12 C11 C10 123.7(6) . . ?
C13 C12 C11 115.9(6) . . ?
C13 C12 H12 122.1 . . ?
C11 C12 H12 122.1 . . ?
F4 C13 C12 118.6(6) . . ?
F4 C13 C14 117.5(6) . . ?
C12 C13 C14 123.8(6) . . ?
C9 C14 C13 117.6(6) . . ?
C9 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C15A C15 O5 75.2(12) . . ?
C15A C15 C16 53.7(11) . . ?
O5 C15 C16 99.2(10) . . ?
C15A C16 C17 104.1(8) . . ?
C15A C16 C15 42.2(10) . . ?
C17 C16 C15 99.6(7) . . ?
C18 C17 C16 105.2(7) . . ?
C18 C17 H17A 110.7 . . ?
C16 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
O5 C18 C17 109.1(7) . . ?
O5 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
O5 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C15 C15A C16 84.1(17) . . ?
C15 C15A O5 59.3(10) . . ?
C16 C15A O5 106.8(12) . . ?

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
Cr1 O1 C1 O2 0.8(7) . . . . ?
Cr1 O1 C1 C2 -179.3(3) . . . . ?
Cr1 O2 C1 O1 -0.6(7) 3_556 . . . ?
Cr1 O2 C1 C2 179.5(3) 3_556 . . . ?
O1 C1 C2 C7 170.7(5) . . . . ?
O2 C1 C2 C7 -9.4(7) . . . . ?
O1 C1 C2 C3 -6.9(7) . . . . ?
O2 C1 C2 C3 173.0(5) . . . . ?
C7 C2 C3 C4 0.4(8) . . . . ?
C1 C2 C3 C4 178.0(4) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C2 C3 C4 F1 -177.7(4) . . . . ?
F1 C4 C5 C6 178.1(5) . . . . ?
C3 C4 C5 C6 2.1(8) . . . . ?
C4 C5 C6 F2 179.1(5) . . . . ?
C4 C5 C6 C7 -1.2(8) . . . . ?
C3 C2 C7 C6 0.4(8) . . . . ?
C1 C2 C7 C6 -177.2(5) . . . . ?
F2 C6 C7 C2 179.6(5) . . . . ?
C5 C6 C7 C2 0.0(8) . . . . ?
Cr1 O4 C8 O3 -5.8(7) 3_556 . . . ?
Cr1 O4 C8 C9 173.8(3) 3_556 . . . ?
Cr1 O3 C8 O4 7.3(7) . . . . ?
Cr1 O3 C8 C9 -172.3(3) . . . . ?
O4 C8 C9 C14 -15.9(8) . . . . ?
O3 C8 C9 C14 163.7(5) . . . . ?
O4 C8 C9 C10 169.8(5) . . . . ?
O3 C8 C9 C10 -10.6(8) . . . . ?
C14 C9 C10 C11 1.5(9) . . . . ?
C8 C9 C10 C11 175.7(5) . . . . ?
C9 C10 C11 F3 -179.4(5) . . . . ?
C9 C10 C11 C12 -0.7(10) . . . . ?
F3 C11 C12 C13 178.8(6) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C11 C12 C13 F4 -176.5(6) . . . . ?
C11 C12 C13 C14 -0.3(11) . . . . ?
C10 C9 C14 C13 -1.8(9) . . . . ?
C8 C9 C14 C13 -176.0(6) . . . . ?
F4 C13 C14 C9 177.4(6) . . . . ?
C12 C13 C14 C9 1.2(11) . . . . ?
C18 O5 C15 C15A -90.6(14) . . . . ?
Cr1 O5 C15 C15A 90.6(13) . . . . ?
C18 O5 C15 C16 -42.1(13) . . . . ?
C15A O5 C15 C16 48.5(11) . . . . ?
Cr1 O5 C15 C16 139.1(7) . . . . ?
O5 C15 C16 C15A -63.9(12) . . . . ?
C15A C15 C16 C17 100.4(13) . . . . ?
O5 C15 C16 C17 36.5(12) . . . . ?
C15A C16 C17 C18 24.2(13) . . . . ?
C15 C16 C17 C18 -18.7(11) . . . . ?
C15 O5 C18 C17 32.6(13) . . . . ?
C15A O5 C18 C17 -14.7(13) . . . . ?
Cr1 O5 C18 C17 -148.5(6) . . . . ?
C16 C17 C18 O5 -4.4(11) . . . . ?
O5 C15 C15A C16 113.5(9) . . . . ?
C16 C15 C15A O5 -113.5(9) . . . . ?
C17 C16 C15A C15 -88.8(13) . . . . ?
C17 C16 C15A O5 -33.4(14) . . . . ?
C15 C16 C15A O5 55.4(11) . . . . ?
C18 O5 C15A C15 103.6(14) . . . . ?
Cr1 O5 C15A C15 -119.3(13) . . . . ?
C15 O5 C15A C16 -72.3(17) . . . . ?
C18 O5 C15A C16 31.3(15) . . . . ?
Cr1 O5 C15A C16 168.4(9) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Cr2-pMe-THF
_database_code_depnum_ccdc_archive 'CCDC 1876323'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H58 Cr2 O10'
_chemical_formula_moiety         'C46 H58 Cr2 O10'
_chemical_formula_weight         874.95
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.0987(12)
_cell_length_b                   10.5190(16)
_cell_length_c                   12.2273(19)
_cell_angle_alpha                81.196(6)
_cell_angle_beta                 74.405(6)
_cell_angle_gamma                73.368(5)
_cell_volume                     1076.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3561
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      31.24
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       chunk
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.063
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             462.00
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.965

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            8623
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4541
_reflns_number_gt                3772
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1195
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4541
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0658P)²+1.1332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.87942(4) 1.07235(4) 0.03737(3) 0.01192(12) Uani 1 1 d . . . . .
O1 O 0.80673(19) 0.91096(16) 0.11594(14) 0.0149(3) Uani 1 1 d . . . . .
O2 O 1.03739(19) 0.77159(16) 0.04187(14) 0.0147(3) Uani 1 1 d . . . . .
O3 O 0.96081(19) 1.08393(16) 0.17154(14) 0.0150(3) Uani 1 1 d . . . . .
O4 O 1.18984(19) 0.93883(16) 0.10336(13) 0.0146(3) Uani 1 1 d . . . . .
O5 O 0.62878(19) 1.19976(16) 0.10886(14) 0.0180(4) Uani 1 1 d . . . . .
C1 C 0.8972(3) 0.7950(2) 0.10336(19) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.8355(3) 0.6799(2) 0.1640(2) 0.0153(5) Uani 1 1 d . . . . .
C3 C 0.6921(3) 0.7015(3) 0.2451(2) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.6338 0.7897 0.2619 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6342(3) 0.5947(3) 0.3011(2) 0.0213(5) Uani 1 1 d . . . . .
H4 H 0.5374 0.6106 0.3574 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7155(3) 0.4640(3) 0.2764(2) 0.0210(5) Uani 1 1 d . . . . .
C6 C 0.8576(3) 0.4437(3) 0.1932(2) 0.0220(5) Uani 1 1 d . . . . .
H6 H 0.9132 0.3560 0.1733 0.026 Uiso 1 1 calc R U . . .
C7 C 0.9187(3) 0.5504(3) 0.1393(2) 0.0208(5) Uani 1 1 d . . . . .
H7 H 1.0177 0.5346 0.0853 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6519(3) 0.3486(3) 0.3381(2) 0.0280(6) Uani 1 1 d . . . . .
H8A H 0.7239 0.2652 0.3099 0.034 Uiso 1 1 calc R U . . .
H8B H 0.6425 0.3474 0.4200 0.034 Uiso 1 1 calc R U . . .
H8C H 0.5477 0.3582 0.3247 0.034 Uiso 1 1 calc R U . . .
C9 C 1.0968(3) 1.0120(2) 0.1798(2) 0.0146(5) Uani 1 1 d . . . . .
C10 C 1.1483(3) 1.0145(2) 0.2851(2) 0.0156(5) Uani 1 1 d . . . . .
C11 C 1.0701(3) 1.1165(3) 0.3571(2) 0.0216(5) Uani 1 1 d . . . . .
H11 H 0.9835 1.1843 0.3390 0.026 Uiso 1 1 calc R U . . .
C12 C 1.1180(3) 1.1194(3) 0.4545(2) 0.0232(5) Uani 1 1 d . . . . .
H12 H 1.0644 1.1898 0.5024 0.028 Uiso 1 1 calc R U . . .
C13 C 1.2443(3) 1.0201(3) 0.4837(2) 0.0207(5) Uani 1 1 d . . . . .
C14 C 1.3202(3) 0.9187(3) 0.4116(2) 0.0210(5) Uani 1 1 d . . . . .
H14 H 1.4052 0.8496 0.4304 0.025 Uiso 1 1 calc R U . . .
C15 C 1.2741(3) 0.9163(3) 0.3126(2) 0.0194(5) Uani 1 1 d . . . . .
H15 H 1.3291 0.8471 0.2637 0.023 Uiso 1 1 calc R U . . .
C16 C 1.2930(3) 1.0227(3) 0.5912(2) 0.0271(6) Uani 1 1 d . . . . .
H16A H 1.2260 1.1014 0.6302 0.033 Uiso 1 1 calc R U . . .
H16B H 1.2812 0.9422 0.6412 0.033 Uiso 1 1 calc R U . . .
H16C H 1.4035 1.0263 0.5723 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4943(3) 1.1432(3) 0.1503(3) 0.0322(7) Uani 1 1 d . . . . .
H17A H 0.4485 1.1558 0.2323 0.039 Uiso 1 1 calc R U . . .
H17B H 0.5271 1.0466 0.1406 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3749(4) 1.2134(3) 0.0825(3) 0.0385(8) Uani 1 1 d . . . . .
H18A H 0.2763 1.2624 0.1324 0.046 Uiso 1 1 calc R U . . .
H18B H 0.3497 1.1490 0.0438 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4520(4) 1.3085(3) -0.0036(3) 0.0323(7) Uani 1 1 d . . . . .
H19A H 0.5005 1.2700 -0.0779 0.039 Uiso 1 1 calc R U . . .
H19B H 0.3743 1.3943 -0.0146 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5756(3) 1.3269(2) 0.0487(2) 0.0220(5) Uani 1 1 d . . . . .
H20A H 0.6640 1.3502 -0.0109 0.026 Uiso 1 1 calc R U . . .
H20B H 0.5301 1.3980 0.1018 0.026 Uiso 1 1 calc R U . . .
C21 C 1.0237(4) 0.5158(3) 0.4357(3) 0.0353(7) Uani 1 1 d . . . . .
H21A H 0.9450 0.5952 0.4131 0.042 Uiso 1 1 calc R U . . .
H21B H 1.0226 0.4402 0.3969 0.042 Uiso 1 1 calc R U . . .
C22 C 1.1877(4) 0.5421(4) 0.3960(3) 0.0428(8) Uani 1 1 d . . . . .
H22A H 1.1883 0.6190 0.4334 0.051 Uiso 1 1 calc R U . . .
H22B H 1.2663 0.4635 0.4199 0.051 Uiso 1 1 calc R U . . .
C23 C 1.2353(4) 0.5706(4) 0.2678(3) 0.0408(8) Uani 1 1 d . . . . .
H23A H 1.3406 0.5868 0.2462 0.049 Uiso 1 1 calc R U . . .
H23B H 1.2370 0.4940 0.2304 0.049 Uiso 1 1 calc R U . . .
H23C H 1.1590 0.6495 0.2439 0.049 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O3 2.0052(16) . ?
Cr1 O2 2.0091(17) 2_775 ?
Cr1 O1 2.0110(16) . ?
Cr1 O4 2.0148(16) 2_775 ?
Cr1 O5 2.3018(17) . ?
Cr1 Cr1 2.3242(8) 2_775 ?
O1 C1 1.267(3) . ?
O2 C1 1.271(3) . ?
O2 Cr1 2.0092(17) 2_775 ?
O3 C9 1.274(3) . ?
O4 C9 1.266(3) . ?
O4 Cr1 2.0147(16) 2_775 ?
O5 C20 1.443(3) . ?
O5 C17 1.449(3) . ?
C1 C2 1.490(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(4) . ?
C5 C8 1.505(3) . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.491(3) . ?
C10 C15 1.384(3) . ?
C10 C11 1.395(4) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 C16 1.501(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.500(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.511(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.504(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C21 1.526(6) 2_766 ?
C21 C22 1.531(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.517(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cr1 O2 88.85(7) . 2_775 ?
O3 Cr1 O1 90.17(7) . . ?
O2 Cr1 O1 177.30(7) 2_775 . ?
O3 Cr1 O4 176.63(7) . 2_775 ?
O2 Cr1 O4 88.94(7) 2_775 2_775 ?
O1 Cr1 O4 91.91(7) . 2_775 ?
O3 Cr1 O5 94.55(6) . . ?
O2 Cr1 O5 94.48(6) 2_775 . ?
O1 Cr1 O5 88.11(6) . . ?
O4 Cr1 O5 88.16(6) 2_775 . ?
O3 Cr1 Cr1 89.01(5) . 2_775 ?
O2 Cr1 Cr1 90.15(5) 2_775 2_775 ?
O1 Cr1 Cr1 87.31(5) . 2_775 ?
O4 Cr1 Cr1 88.45(5) 2_775 2_775 ?
O5 Cr1 Cr1 174.21(5) . 2_775 ?
C1 O1 Cr1 120.96(15) . . ?
C1 O2 Cr1 118.00(15) . 2_775 ?
C9 O3 Cr1 119.30(15) . . ?
C9 O4 Cr1 119.63(15) . 2_775 ?
C20 O5 C17 107.13(19) . . ?
C20 O5 Cr1 117.99(14) . . ?
C17 O5 Cr1 122.29(16) . . ?
O1 C1 O2 123.6(2) . . ?
O1 C1 C2 118.1(2) . . ?
O2 C1 C2 118.3(2) . . ?
C7 C2 C3 119.3(2) . . ?
C7 C2 C1 120.6(2) . . ?
C3 C2 C1 120.1(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 C8 120.8(2) . . ?
C6 C5 C8 121.1(2) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C2 C7 C6 120.3(2) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 O3 123.4(2) . . ?
O4 C9 C10 118.7(2) . . ?
O3 C9 C10 117.9(2) . . ?
C15 C10 C11 119.2(2) . . ?
C15 C10 C9 120.5(2) . . ?
C11 C10 C9 120.3(2) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 C16 121.5(2) . . ?
C12 C13 C16 120.5(2) . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C10 C15 C14 120.2(2) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 107.5(2) . . ?
O5 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O5 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C17 C18 C19 105.1(2) . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C19 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C20 C19 C18 103.7(2) . . ?
C20 C19 H19A 111.0 . . ?
C18 C19 H19A 111.0 . . ?
C20 C19 H19B 111.0 . . ?
C18 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
O5 C20 C19 104.6(2) . . ?
O5 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
O5 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C21 C21 C22 112.6(3) 2_766 . ?
C21 C21 H21A 109.1 2_766 . ?
C22 C21 H21A 109.1 . . ?
C21 C21 H21B 109.1 2_766 . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 112.2(3) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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
Cr1 O1 C1 O2 0.0(3) . . . . ?
Cr1 O1 C1 C2 -179.91(14) . . . . ?
Cr1 O2 C1 O1 1.1(3) 2_775 . . . ?
Cr1 O2 C1 C2 -179.00(14) 2_775 . . . ?
O1 C1 C2 C7 169.5(2) . . . . ?
O2 C1 C2 C7 -10.5(3) . . . . ?
O1 C1 C2 C3 -9.6(3) . . . . ?
O2 C1 C2 C3 170.5(2) . . . . ?
C7 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C3 C4 C5 C8 179.8(2) . . . . ?
C4 C5 C6 C7 2.0(4) . . . . ?
C8 C5 C6 C7 -177.7(2) . . . . ?
C3 C2 C7 C6 1.4(4) . . . . ?
C1 C2 C7 C6 -177.7(2) . . . . ?
C5 C6 C7 C2 -2.7(4) . . . . ?
Cr1 O4 C9 O3 -2.3(3) 2_775 . . . ?
Cr1 O4 C9 C10 177.65(15) 2_775 . . . ?
Cr1 O3 C9 O4 5.0(3) . . . . ?
Cr1 O3 C9 C10 -175.02(15) . . . . ?
O4 C9 C10 C15 -16.3(3) . . . . ?
O3 C9 C10 C15 163.7(2) . . . . ?
O4 C9 C10 C11 163.6(2) . . . . ?
O3 C9 C10 C11 -16.5(3) . . . . ?
C15 C10 C11 C12 0.1(4) . . . . ?
C9 C10 C11 C12 -179.7(2) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C11 C12 C13 C16 -178.7(2) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C16 C13 C14 C15 179.6(2) . . . . ?
C11 C10 C15 C14 0.9(4) . . . . ?
C9 C10 C15 C14 -179.3(2) . . . . ?
C13 C14 C15 C10 -1.4(4) . . . . ?
C20 O5 C17 C18 19.0(3) . . . . ?
Cr1 O5 C17 C18 -121.9(2) . . . . ?
O5 C17 C18 C19 2.6(4) . . . . ?
C17 C18 C19 C20 -22.0(4) . . . . ?
C17 O5 C20 C19 -33.0(3) . . . . ?
Cr1 O5 C20 C19 109.8(2) . . . . ?
C18 C19 C20 O5 33.8(3) . . . . ?
C21 C21 C22 C23 178.8(3) 2_766 . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Cr2-2356-F4-THF
_database_code_depnum_ccdc_archive 'CCDC 1876325'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H20 Cr2 F16 O10'
_chemical_formula_moiety         'C36 H20 Cr2 F16 O10'
_chemical_formula_weight         1020.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_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                   8.822(3)
_cell_length_b                   16.921(6)
_cell_length_c                   13.021(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.560(5)
_cell_angle_gamma                90.0000
_cell_volume                     1831.7(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5115
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      31.36
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.081
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016.00
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.942

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            17536
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_theta_max         31.362
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5470
_reflns_number_gt                4077
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1032
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5470
_refine_ls_number_parameters     289
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0416P)²+1.6390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.13258(4) 0.48801(2) 0.55911(3) 0.01521(10) Uani 1 1 d . . . . .
F1 F 0.08842(19) 0.53554(10) 0.88039(12) 0.0284(4) Uani 1 1 d . . . . .
F2 F 0.0308(2) 0.60928(11) 1.04134(12) 0.0347(4) Uani 1 1 d . . . . .
F3 F -0.37131(18) 0.76324(10) 0.79128(13) 0.0326(4) Uani 1 1 d . . . . .
F4 F -0.31040(19) 0.69326(10) 0.62637(13) 0.0313(4) Uani 1 1 d . . . . .
F5 F 0.36177(18) 0.73365(10) 0.54718(12) 0.0289(4) Uani 1 1 d . . . . .
F6 F 0.47966(18) 0.84096(10) 0.44403(14) 0.0322(4) Uani 1 1 d . . . . .
F7 F 0.07203(19) 0.77830(10) 0.11280(12) 0.0289(4) Uani 1 1 d . . . . .
F8 F -0.04596(18) 0.67115(9) 0.21274(12) 0.0262(3) Uani 1 1 d . . . . .
O1 O 0.06708(19) 0.54442(10) 0.67401(13) 0.0177(3) Uani 1 1 d . . . . .
O2 O -0.18558(19) 0.56555(10) 0.56279(13) 0.0184(4) Uani 1 1 d . . . . .
O3 O 0.20250(19) 0.59021(10) 0.50811(13) 0.0188(4) Uani 1 1 d . . . . .
O4 O -0.05094(19) 0.61469(10) 0.40066(13) 0.0172(3) Uani 1 1 d . . . . .
O5 O 0.3769(2) 0.47457(12) 0.68271(14) 0.0249(4) Uani 1 1 d . . . . .
C1 C -0.0743(3) 0.57035(14) 0.65391(19) 0.0178(5) Uani 1 1 d . . . . .
C2 C -0.1111(3) 0.61009(15) 0.74624(19) 0.0178(5) Uani 1 1 d . . . . .
C3 C -0.0252(3) 0.59187(15) 0.8547(2) 0.0205(5) Uani 1 1 d . . . . .
C4 C -0.0570(3) 0.62977(17) 0.9388(2) 0.0234(5) Uani 1 1 d . . . . .
C5 C -0.1738(3) 0.68744(17) 0.9203(2) 0.0242(5) Uani 1 1 d . . . . .
H5 H -0.1954 0.7128 0.9790 0.029 Uiso 1 1 calc R U . . .
C6 C -0.2575(3) 0.70672(16) 0.8138(2) 0.0245(6) Uani 1 1 d . . . . .
C7 C -0.2279(3) 0.66918(16) 0.7277(2) 0.0218(5) Uani 1 1 d . . . . .
C8 C 0.0983(3) 0.62946(14) 0.43595(19) 0.0171(5) Uani 1 1 d . . . . .
C9 C 0.1568(3) 0.69655(14) 0.3840(2) 0.0180(5) Uani 1 1 d . . . . .
C10 C 0.2904(3) 0.74200(16) 0.4391(2) 0.0209(5) Uani 1 1 d . . . . .
C11 C 0.3505(3) 0.79797(16) 0.3859(2) 0.0237(5) Uani 1 1 d . . . . .
C12 C 0.2815(3) 0.81129(15) 0.2752(2) 0.0230(5) Uani 1 1 d . . . . .
H12 H 0.3242 0.8492 0.2385 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1479(3) 0.76701(15) 0.2205(2) 0.0212(5) Uani 1 1 d . . . . .
C14 C 0.0850(3) 0.71159(15) 0.2725(2) 0.0205(5) Uani 1 1 d . . . . .
C15 C 0.4093(3) 0.45904(17) 0.79729(19) 0.0233(5) Uani 1 1 d . . . . .
H15A H 0.3722 0.4055 0.8085 0.028 Uiso 1 1 calc R U . . .
H15B H 0.3556 0.4985 0.8295 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5911(3) 0.4655(2) 0.8470(2) 0.0320(7) Uani 1 1 d . . . . .
H16A H 0.6258 0.5212 0.8619 0.038 Uiso 1 1 calc R U . . .
H16B H 0.6326 0.4346 0.9153 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6451(3) 0.43047(18) 0.7576(2) 0.0299(6) Uani 1 1 d . . . . .
H17A H 0.7542 0.4490 0.7637 0.036 Uiso 1 1 calc R U . . .
H17B H 0.6448 0.3720 0.7600 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5206(3) 0.4610(2) 0.6546(2) 0.0310(6) Uani 1 1 d . . . . .
H18A H 0.5574 0.5108 0.6307 0.037 Uiso 1 1 calc R U . . .
H18B H 0.4996 0.4217 0.5953 0.037 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O2 2.0141(17) 3_566 ?
Cr1 O1 2.0154(17) . ?
Cr1 O4 2.0165(18) 3_566 ?
Cr1 O3 2.0214(18) . ?
Cr1 O5 2.2284(18) . ?
Cr1 Cr1 2.3655(10) 3_566 ?
F1 C3 1.342(3) . ?
F2 C4 1.346(3) . ?
F3 C6 1.346(3) . ?
F4 C7 1.339(3) . ?
F5 C10 1.343(3) . ?
F6 C11 1.350(3) . ?
F7 C13 1.350(3) . ?
F8 C14 1.344(3) . ?
O1 C1 1.264(3) . ?
O2 C1 1.264(3) . ?
O2 Cr1 2.0140(17) 3_566 ?
O3 C8 1.261(3) . ?
O4 C8 1.266(3) . ?
O4 Cr1 2.0164(17) 3_566 ?
O5 C15 1.446(3) . ?
O5 C18 1.450(3) . ?
C1 C2 1.505(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.398(3) . ?
C3 C4 1.376(4) . ?
C4 C5 1.380(4) . ?
C5 C6 1.374(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C8 C9 1.498(3) . ?
C9 C10 1.389(3) . ?
C9 C14 1.399(3) . ?
C10 C11 1.380(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(3) . ?
C15 C16 1.519(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.513(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cr1 O1 176.39(7) 3_566 . ?
O2 Cr1 O4 90.82(7) 3_566 3_566 ?
O1 Cr1 O4 89.95(7) . 3_566 ?
O2 Cr1 O3 87.08(7) 3_566 . ?
O1 Cr1 O3 91.93(7) . . ?
O4 Cr1 O3 175.92(7) 3_566 . ?
O2 Cr1 O5 95.72(7) 3_566 . ?
O1 Cr1 O5 87.75(7) . . ?
O4 Cr1 O5 93.88(7) 3_566 . ?
O3 Cr1 O5 89.82(7) . . ?
O2 Cr1 Cr1 90.24(5) 3_566 3_566 ?
O1 Cr1 Cr1 86.27(5) . 3_566 ?
O4 Cr1 Cr1 87.45(5) 3_566 3_566 ?
O3 Cr1 Cr1 89.06(5) . 3_566 ?
O5 Cr1 Cr1 173.87(6) . 3_566 ?
C1 O1 Cr1 121.26(15) . . ?
C1 O2 Cr1 117.15(15) . 3_566 ?
C8 O3 Cr1 117.96(15) . . ?
C8 O4 Cr1 119.64(15) . 3_566 ?
C15 O5 C18 110.12(18) . . ?
C15 O5 Cr1 124.96(14) . . ?
C18 O5 Cr1 123.35(15) . . ?
O1 C1 O2 125.1(2) . . ?
O1 C1 C2 116.8(2) . . ?
O2 C1 C2 118.1(2) . . ?
C3 C2 C7 116.9(2) . . ?
C3 C2 C1 121.4(2) . . ?
C7 C2 C1 121.7(2) . . ?
F1 C3 C4 117.8(2) . . ?
F1 C3 C2 121.1(2) . . ?
C4 C3 C2 121.1(2) . . ?
F2 C4 C3 117.8(2) . . ?
F2 C4 C5 120.2(2) . . ?
C3 C4 C5 122.0(2) . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
F3 C6 C5 119.9(2) . . ?
F3 C6 C7 118.5(2) . . ?
C5 C6 C7 121.6(2) . . ?
F4 C7 C6 118.0(2) . . ?
F4 C7 C2 120.9(2) . . ?
C6 C7 C2 121.0(2) . . ?
O3 C8 O4 125.2(2) . . ?
O3 C8 C9 117.4(2) . . ?
O4 C8 C9 117.3(2) . . ?
C10 C9 C14 116.5(2) . . ?
C10 C9 C8 123.2(2) . . ?
C14 C9 C8 120.1(2) . . ?
F5 C10 C11 118.3(2) . . ?
F5 C10 C9 120.1(2) . . ?
C11 C10 C9 121.5(2) . . ?
F6 C11 C10 118.8(2) . . ?
F6 C11 C12 119.4(2) . . ?
C10 C11 C12 121.8(2) . . ?
C13 C12 C11 116.9(2) . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
F7 C13 C12 120.0(2) . . ?
F7 C13 C14 117.8(2) . . ?
C12 C13 C14 122.2(2) . . ?
F8 C14 C13 118.1(2) . . ?
F8 C14 C9 120.7(2) . . ?
C13 C14 C9 121.1(2) . . ?
O5 C15 C16 104.0(2) . . ?
O5 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
O5 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 109.0 . . ?
C17 C16 C15 101.7(2) . . ?
C17 C16 H16A 111.4 . . ?
C15 C16 H16A 111.4 . . ?
C17 C16 H16B 111.4 . . ?
C15 C16 H16B 111.4 . . ?
H16A C16 H16B 109.3 . . ?
C18 C17 C16 103.0(2) . . ?
C18 C17 H17A 111.2 . . ?
C16 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
O5 C18 C17 105.5(2) . . ?
O5 C18 H18A 110.6 . . ?
C17 C18 H18A 110.6 . . ?
O5 C18 H18B 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.8 . . ?

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
Cr1 O1 C1 O2 -1.4(3) . . . . ?
Cr1 O1 C1 C2 178.81(16) . . . . ?
Cr1 O2 C1 O1 0.2(3) 3_566 . . . ?
Cr1 O2 C1 C2 -179.97(16) 3_566 . . . ?
O1 C1 C2 C3 -25.9(3) . . . . ?
O2 C1 C2 C3 154.2(2) . . . . ?
O1 C1 C2 C7 151.3(2) . . . . ?
O2 C1 C2 C7 -28.5(4) . . . . ?
C7 C2 C3 F1 179.5(2) . . . . ?
C1 C2 C3 F1 -3.1(4) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C4 178.5(2) . . . . ?
F1 C3 C4 F2 1.6(4) . . . . ?
C2 C3 C4 F2 -179.9(2) . . . . ?
F1 C3 C4 C5 -178.8(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
F2 C4 C5 C6 178.9(2) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 F3 -179.2(2) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
F3 C6 C7 F4 2.4(4) . . . . ?
C5 C6 C7 F4 -177.6(2) . . . . ?
F3 C6 C7 C2 180.0(2) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C3 C2 C7 F4 176.6(2) . . . . ?
C1 C2 C7 F4 -0.8(4) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
C1 C2 C7 C6 -178.3(2) . . . . ?
Cr1 O3 C8 O4 8.0(3) . . . . ?
Cr1 O3 C8 C9 -168.92(16) . . . . ?
Cr1 O4 C8 O3 -10.7(3) 3_566 . . . ?
Cr1 O4 C8 C9 166.23(15) 3_566 . . . ?
O3 C8 C9 C10 -32.6(3) . . . . ?
O4 C8 C9 C10 150.2(2) . . . . ?
O3 C8 C9 C14 141.6(2) . . . . ?
O4 C8 C9 C14 -35.6(3) . . . . ?
C14 C9 C10 F5 177.0(2) . . . . ?
C8 C9 C10 F5 -8.6(4) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
C8 C9 C10 C11 173.3(2) . . . . ?
F5 C10 C11 F6 1.1(4) . . . . ?
C9 C10 C11 F6 179.3(2) . . . . ?
F5 C10 C11 C12 -178.6(2) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
F6 C11 C12 C13 -178.5(2) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C11 C12 C13 F7 178.4(2) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
F7 C13 C14 F8 1.2(3) . . . . ?
C12 C13 C14 F8 179.9(2) . . . . ?
F7 C13 C14 C9 -180.0(2) . . . . ?
C12 C13 C14 C9 -1.3(4) . . . . ?
C10 C9 C14 F8 -179.3(2) . . . . ?
C8 C9 C14 F8 6.2(3) . . . . ?
C10 C9 C14 C13 2.0(4) . . . . ?
C8 C9 C14 C13 -172.6(2) . . . . ?
C18 O5 C15 C16 20.8(3) . . . . ?
Cr1 O5 C15 C16 -173.15(17) . . . . ?
O5 C15 C16 C17 -36.4(3) . . . . ?
C15 C16 C17 C18 38.3(3) . . . . ?
C15 O5 C18 C17 3.6(3) . . . . ?
Cr1 O5 C18 C17 -162.69(18) . . . . ?
C16 C17 C18 O5 -26.5(3) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Cr2-235-F3-THF
_database_code_depnum_ccdc_archive 'CCDC 1876326'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H32 Cr2 F12 O11'
_chemical_formula_moiety         'C40 H32 Cr2 F12 O11'
_chemical_formula_weight         1020.66
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.874(3)
_cell_length_b                   15.244(3)
_cell_length_c                   18.470(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.212(4)
_cell_angle_gamma                90.0000
_cell_volume                     4170.4(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4712
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      30.93
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.036
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064.00
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.977

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            20078
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_theta_max         31.467
_diffrn_reflns_theta_min         1.917
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10481
_reflns_number_gt                7485
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.650
_reflns_Friedel_fraction_max     0.596
_reflns_Friedel_fraction_full    0.754

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2251
_refine_ls_wR_factor_gt          0.1943
_refine_ls_number_restraints     89
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10481
_refine_ls_number_parameters     622
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1205P)²+1.0808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.49106(7) 0.31752(7) 0.43722(5) 0.0224(2) Uani 1 1 d . . . . .
Cr2 Cr 0.51413(7) 0.36970(7) 0.55556(5) 0.0221(2) Uani 1 1 d . . . . .
F1 F 0.3927(4) 0.6404(3) 0.5490(3) 0.0391(12) Uani 1 1 d . . . . .
F2 F 0.2947(4) 0.7765(3) 0.5044(3) 0.0467(13) Uani 1 1 d . . . . .
F3 F 0.2329(5) 0.6497(4) 0.2739(3) 0.0593(18) Uani 1 1 d . . . . .
F4 F 0.7932(4) 0.4783(4) 0.5735(3) 0.0557(15) Uani 1 1 d . . . . .
F5 F 0.9317(4) 0.5710(4) 0.5428(3) 0.0498(14) Uani 1 1 d . . . . .
F6 F 0.8455(4) 0.5385(4) 0.2919(3) 0.0552(15) Uani 1 1 d . . . . .
F7 F 0.6970(13) 0.1797(11) 0.6738(10) 0.046(4) Uani 0.29 1 d . . P . .
F7A F 0.6167(5) 0.0476(4) 0.4425(4) 0.0401(17) Uani 0.71 1 d . . P . .
F8 F 0.7811(5) 0.0407(4) 0.7154(3) 0.0608(18) Uani 1 1 d . . . . .
F9 F 0.7110(4) -0.0899(3) 0.4878(3) 0.0528(16) Uani 1 1 d . . . . .
F10 F 0.1774(4) 0.1405(4) 0.7114(3) 0.0468(13) Uani 1 1 d . . . . .
F11 F 0.0697(3) 0.1209(4) 0.4647(3) 0.0464(13) Uani 1 1 d . . . . .
F12 F 0.2085(4) 0.2102(4) 0.4269(3) 0.0332(13) Uani 0.78 1 d . . P . .
F12A F 0.3045(15) 0.2280(15) 0.6740(11) 0.040(5) Uani 0.22 1 d . . P . .
O1 O 0.4447(3) 0.4784(3) 0.5237(2) 0.0225(9) Uani 1 1 d . . . . .
O2 O 0.4251(4) 0.4287(3) 0.4097(3) 0.0260(10) Uani 1 1 d . . . . .
O3 O 0.6293(3) 0.4246(3) 0.5287(3) 0.0244(10) Uani 1 1 d . . . . .
O4 O 0.6085(3) 0.3739(3) 0.4142(3) 0.0233(10) Uani 1 1 d . . . . .
O5 O 0.5814(4) 0.2579(3) 0.5830(3) 0.0255(10) Uani 1 1 d . . . . .
O6 O 0.5603(3) 0.2082(3) 0.4687(3) 0.0249(10) Uani 1 1 d . . . . .
O7 O 0.3983(3) 0.3127(3) 0.5800(3) 0.0228(10) Uani 1 1 d . . . . .
O8 O 0.3758(3) 0.2619(3) 0.4664(3) 0.0249(10) Uani 1 1 d . . . . .
O9 O 0.5497(4) 0.4278(4) 0.6666(3) 0.0289(11) Uani 1 1 d . . . . .
O10 O 0.4591(4) 0.2565(4) 0.3269(3) 0.0341(12) Uani 1 1 d . . . . .
O11 O 0.4822(12) 0.1249(14) 0.7293(9) 0.151(4) Uani 1 1 d . U . . .
C1 C 0.4141(5) 0.4855(5) 0.4577(4) 0.0240(13) Uani 1 1 d . . . . .
C2 C 0.3627(5) 0.5676(4) 0.4354(4) 0.0229(12) Uani 1 1 d . . . . .
C3 C 0.3535(5) 0.6383(5) 0.4818(4) 0.0262(14) Uani 1 1 d . . . . .
C4 C 0.3027(6) 0.7104(5) 0.4571(4) 0.0305(15) Uani 1 1 d . . . . .
C5 C 0.2624(6) 0.7166(6) 0.3880(5) 0.0366(18) Uani 1 1 d . . . . .
H5 H 0.2289 0.7671 0.3718 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2725(6) 0.6452(6) 0.3423(4) 0.0360(18) Uani 1 1 d . . . . .
C7 C 0.3217(6) 0.5717(5) 0.3644(4) 0.0323(16) Uani 1 1 d . . . . .
H7 H 0.3276 0.5243 0.3317 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6528(5) 0.4160(4) 0.4657(4) 0.0226(12) Uani 1 1 d . . . . .
C9 C 0.7386(5) 0.4615(5) 0.4488(4) 0.0285(14) Uani 1 1 d . . . . .
C10 C 0.8003(6) 0.4939(6) 0.5040(5) 0.0360(17) Uani 1 1 d . . . . .
C11 C 0.8744(6) 0.5412(5) 0.4874(5) 0.0357(17) Uani 1 1 d . . . . .
C12 C 0.8914(6) 0.5568(6) 0.4159(6) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.9429 0.5891 0.4044 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8318(6) 0.5242(7) 0.3633(5) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.7559(6) 0.4755(5) 0.3767(4) 0.0311(15) Uani 1 1 d . . . . .
H14 H 0.7169 0.4524 0.3378 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5894(5) 0.2008(5) 0.5337(4) 0.0248(13) Uani 1 1 d . . . . .
C16 C 0.6432(5) 0.1207(5) 0.5575(4) 0.0247(13) Uani 1 1 d . . . . .
C17 C 0.6884(6) 0.1161(5) 0.6263(4) 0.0340(17) Uani 1 1 d . . . . .
C18 C 0.7372(6) 0.0416(6) 0.6474(5) 0.0391(19) Uani 1 1 d . . . . .
C19 C 0.7458(6) -0.0282(5) 0.6027(5) 0.0346(17) Uani 1 1 d . . . . .
H19 H 0.7804 -0.0783 0.6181 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7022(6) -0.0226(5) 0.5350(5) 0.0365(18) Uani 1 1 d . . . . .
C21 C 0.6517(5) 0.0494(5) 0.5115(4) 0.0295(15) Uani 1 1 d . . . . .
C22 C 0.3539(5) 0.2694(4) 0.5304(4) 0.0226(13) Uani 1 1 d . . . . .
C23 C 0.2703(5) 0.2235(5) 0.5495(4) 0.0263(13) Uani 1 1 d . . . . .
C24 C 0.2590(5) 0.2050(5) 0.6229(4) 0.0284(14) Uani 1 1 d . . . . .
C25 C 0.1863(6) 0.1592(5) 0.6403(4) 0.0325(17) Uani 1 1 d . . . . .
C26 C 0.1196(6) 0.1280(5) 0.5886(5) 0.0340(16) Uani 1 1 d . . . . .
H26 H 0.0691 0.0953 0.6015 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1322(5) 0.1479(5) 0.5184(4) 0.0311(16) Uani 1 1 d . . . . .
C28 C 0.2047(5) 0.1937(5) 0.4975(4) 0.0298(15) Uani 1 1 d . . . . .
C29 C 0.3760(7) 0.2666(7) 0.2836(5) 0.050(2) Uani 1 1 d . . . . .
H29A H 0.3497 0.3253 0.2907 0.060 Uiso 1 1 calc R U . . .
H29B H 0.3321 0.2212 0.2956 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4009(15) 0.2557(12) 0.2067(7) 0.127(9) Uani 1 1 d . . . . .
H30A H 0.3503 0.2291 0.1757 0.152 Uiso 1 1 calc R U . . .
H30B H 0.4156 0.3132 0.1859 0.152 Uiso 1 1 calc R U . . .
C31 C 0.4798(11) 0.1978(12) 0.2115(7) 0.087(5) Uani 1 1 d . . . . .
H31A H 0.5182 0.2091 0.1714 0.104 Uiso 1 1 calc R U . . .
H31B H 0.4618 0.1353 0.2106 0.104 Uiso 1 1 calc R U . . .
C32 C 0.5277(8) 0.2234(10) 0.2847(6) 0.066(3) Uani 1 1 d . . . . .
H32A H 0.5576 0.1717 0.3088 0.079 Uiso 1 1 calc R U . . .
H32B H 0.5738 0.2689 0.2786 0.079 Uiso 1 1 calc R U . . .
C33 C 0.4867(6) 0.4333(8) 0.7201(5) 0.046(2) Uani 1 1 d . . . . .
H33A H 0.4385 0.3888 0.7107 0.055 Uiso 1 1 calc R U . . .
H33B H 0.4586 0.4922 0.7195 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5400(6) 0.4164(8) 0.7930(5) 0.051(2) Uani 1 1 d . . . . .
H34A H 0.5580 0.4721 0.8178 0.061 Uiso 1 1 calc R U . . .
H34B H 0.5048 0.3808 0.8252 0.061 Uiso 1 1 calc R U . . .
C35 C 0.6217(7) 0.3664(7) 0.7713(5) 0.046(2) Uani 1 1 d . . . . .
H35A H 0.6738 0.3730 0.8083 0.055 Uiso 1 1 calc R U . . .
H35B H 0.6080 0.3033 0.7644 0.055 Uiso 1 1 calc R U . . .
C36 C 0.6401(6) 0.4087(6) 0.7015(4) 0.0352(17) Uani 1 1 d . . . . .
H36A H 0.6755 0.4632 0.7102 0.042 Uiso 1 1 calc R U . . .
H36B H 0.6733 0.3685 0.6713 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4425(17) 0.1795(18) 0.7923(14) 0.144(4) Uani 1 1 d . U . . .
C38 C 0.5044(17) 0.161(2) 0.8632(14) 0.146(4) Uani 1 1 d . U . . .
C39 C 0.543(3) 0.050(4) 0.844(3) 0.146(5) Uani 0.5 1 d . U P . .
C40 C 0.551(4) 0.058(4) 0.774(3) 0.146(4) Uani 0.5 1 d . U P . .
C41 C 0.574(3) 0.121(4) 0.833(3) 0.145(4) Uani 0.5 1 d . U P . .
C42 C 0.580(3) 0.152(4) 0.761(3) 0.146(5) Uani 0.5 1 d . U P . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O2 2.000(5) . ?
Cr1 O6 2.017(5) . ?
Cr1 O4 2.026(5) . ?
Cr1 O8 2.029(5) . ?
Cr1 O10 2.251(5) . ?
Cr1 Cr2 2.3221(14) . ?
Cr2 O3 2.009(5) . ?
Cr2 O1 2.012(5) . ?
Cr2 O7 2.017(5) . ?
Cr2 O5 2.018(5) . ?
Cr2 O9 2.252(5) . ?
F1 C3 1.323(9) . ?
F2 C4 1.346(8) . ?
F3 C6 1.346(9) . ?
F4 C10 1.319(10) . ?
F5 C11 1.349(10) . ?
F6 C13 1.370(10) . ?
F7 C17 1.305(17) . ?
F7A C21 1.333(10) . ?
F8 C18 1.362(10) . ?
F9 C20 1.361(9) . ?
F10 C25 1.362(9) . ?
F11 C27 1.360(9) . ?
F12 C28 1.334(9) . ?
F12A C24 1.16(2) . ?
O1 C1 1.266(8) . ?
O2 C1 1.261(8) . ?
O3 C8 1.252(8) . ?
O4 C8 1.279(8) . ?
O5 C15 1.274(9) . ?
O6 C15 1.243(9) . ?
O7 C22 1.266(8) . ?
O8 C22 1.259(8) . ?
O9 C33 1.425(10) . ?
O9 C36 1.465(10) . ?
O10 C29 1.418(11) . ?
O10 C32 1.431(12) . ?
O11 C42 1.58(5) . ?
O11 C37 1.59(3) . ?
O11 C40 1.62(6) . ?
C1 C2 1.505(10) . ?
C2 C3 1.391(10) . ?
C2 C7 1.396(10) . ?
C3 C4 1.388(10) . ?
C4 C5 1.363(12) . ?
C5 C6 1.393(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.510(10) . ?
C9 C14 1.395(10) . ?
C9 C10 1.399(11) . ?
C10 C11 1.374(12) . ?
C11 C12 1.388(13) . ?
C12 C13 1.348(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.504(10) . ?
C16 C17 1.385(10) . ?
C16 C21 1.391(10) . ?
C17 C18 1.385(11) . ?
C18 C19 1.360(12) . ?
C19 C20 1.358(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(11) . ?
C22 C23 1.497(10) . ?
C23 C28 1.382(11) . ?
C23 C24 1.410(10) . ?
C24 C25 1.351(11) . ?
C25 C26 1.397(12) . ?
C26 C27 1.360(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(11) . ?
C29 C30 1.509(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.46(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.521(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.521(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.519(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.489(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.56(3) . ?
C38 C41 1.36(6) . ?
C38 C39 1.84(6) . ?
C39 C41 1.20(6) . ?
C39 C40 1.31(6) . ?
C40 C41 1.48(7) . ?
C40 C42 1.52(7) . ?
C41 C42 1.43(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cr1 O6 177.5(2) . . ?
O2 Cr1 O4 90.0(2) . . ?
O6 Cr1 O4 89.1(2) . . ?
O2 Cr1 O8 90.8(2) . . ?
O6 Cr1 O8 90.0(2) . . ?
O4 Cr1 O8 176.7(2) . . ?
O2 Cr1 O10 93.5(2) . . ?
O6 Cr1 O10 88.9(2) . . ?
O4 Cr1 O10 95.8(2) . . ?
O8 Cr1 O10 87.4(2) . . ?
O2 Cr1 Cr2 88.64(15) . . ?
O6 Cr1 Cr2 89.07(15) . . ?
O4 Cr1 Cr2 89.78(15) . . ?
O8 Cr1 Cr2 87.07(15) . . ?
O10 Cr1 Cr2 174.06(16) . . ?
O3 Cr2 O1 90.6(2) . . ?
O3 Cr2 O7 178.5(2) . . ?
O1 Cr2 O7 89.6(2) . . ?
O3 Cr2 O5 90.0(2) . . ?
O1 Cr2 O5 177.3(2) . . ?
O7 Cr2 O5 89.7(2) . . ?
O3 Cr2 O9 85.7(2) . . ?
O1 Cr2 O9 90.84(19) . . ?
O7 Cr2 O9 95.8(2) . . ?
O5 Cr2 O9 91.9(2) . . ?
O3 Cr2 Cr1 88.09(14) . . ?
O1 Cr2 Cr1 88.78(14) . . ?
O7 Cr2 Cr1 90.41(14) . . ?
O5 Cr2 Cr1 88.57(15) . . ?
O9 Cr2 Cr1 173.81(15) . . ?
C1 O1 Cr2 118.8(4) . . ?
C1 O2 Cr1 119.7(4) . . ?
C8 O3 Cr2 120.1(4) . . ?
C8 O4 Cr1 116.9(4) . . ?
C15 O5 Cr2 118.2(4) . . ?
C15 O6 Cr1 118.5(4) . . ?
C22 O7 Cr2 117.5(5) . . ?
C22 O8 Cr1 120.6(5) . . ?
C33 O9 C36 109.9(6) . . ?
C33 O9 Cr2 122.7(5) . . ?
C36 O9 Cr2 117.0(4) . . ?
C29 O10 C32 111.0(8) . . ?
C29 O10 Cr1 124.6(6) . . ?
C32 O10 Cr1 122.4(6) . . ?
C42 O11 C37 89(3) . . ?
C42 O11 C40 57(3) . . ?
C37 O11 C40 103(2) . . ?
O2 C1 O1 124.1(6) . . ?
O2 C1 C2 118.3(6) . . ?
O1 C1 C2 117.6(6) . . ?
C3 C2 C7 119.1(6) . . ?
C3 C2 C1 123.5(6) . . ?
C7 C2 C1 117.5(6) . . ?
F1 C3 C4 118.0(6) . . ?
F1 C3 C2 122.5(6) . . ?
C4 C3 C2 119.5(7) . . ?
F2 C4 C5 119.9(7) . . ?
F2 C4 C3 117.2(7) . . ?
C5 C4 C3 122.8(7) . . ?
C4 C5 C6 116.8(7) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
F3 C6 C7 119.6(7) . . ?
F3 C6 C5 117.8(7) . . ?
C7 C6 C5 122.6(7) . . ?
C6 C7 C2 119.2(7) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
O3 C8 O4 125.2(6) . . ?
O3 C8 C9 117.1(6) . . ?
O4 C8 C9 117.7(6) . . ?
C14 C9 C10 118.4(7) . . ?
C14 C9 C8 120.0(7) . . ?
C10 C9 C8 121.5(7) . . ?
F4 C10 C11 116.6(8) . . ?
F4 C10 C9 122.7(8) . . ?
C11 C10 C9 120.6(8) . . ?
F5 C11 C10 118.1(8) . . ?
F5 C11 C12 120.5(7) . . ?
C10 C11 C12 121.4(8) . . ?
C13 C12 C11 117.2(8) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C12 C13 F6 119.3(8) . . ?
C12 C13 C14 124.0(8) . . ?
F6 C13 C14 116.7(8) . . ?
C13 C14 C9 118.3(8) . . ?
C13 C14 H14 120.8 . . ?
C9 C14 H14 120.8 . . ?
O6 C15 O5 125.6(6) . . ?
O6 C15 C16 119.0(6) . . ?
O5 C15 C16 115.3(6) . . ?
C17 C16 C21 117.3(7) . . ?
C17 C16 C15 120.7(6) . . ?
C21 C16 C15 122.0(6) . . ?
F7 C17 C16 126.1(10) . . ?
F7 C17 C18 113.8(10) . . ?
C16 C17 C18 119.9(7) . . ?
C19 C18 F8 119.3(7) . . ?
C19 C18 C17 123.1(7) . . ?
F8 C18 C17 117.5(7) . . ?
C20 C19 C18 116.5(7) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 H19 121.7 . . ?
C19 C20 F9 118.5(7) . . ?
C19 C20 C21 122.8(7) . . ?
F9 C20 C21 118.7(7) . . ?
F7A C21 C20 116.1(7) . . ?
F7A C21 C16 123.4(7) . . ?
C20 C21 C16 120.4(7) . . ?
O8 C22 O7 124.4(6) . . ?
O8 C22 C23 118.0(6) . . ?
O7 C22 C23 117.6(6) . . ?
C28 C23 C24 117.7(7) . . ?
C28 C23 C22 122.7(6) . . ?
C24 C23 C22 119.5(7) . . ?
F12A C24 C25 112.4(12) . . ?
F12A C24 C23 127.5(12) . . ?
C25 C24 C23 120.0(7) . . ?
C24 C25 F10 119.2(8) . . ?
C24 C25 C26 123.2(7) . . ?
F10 C25 C26 117.6(7) . . ?
C27 C26 C25 115.2(7) . . ?
C27 C26 H26 122.4 . . ?
C25 C26 H26 122.4 . . ?
F11 C27 C26 118.9(7) . . ?
F11 C27 C28 116.9(7) . . ?
C26 C27 C28 124.2(7) . . ?
F12 C28 C27 118.4(7) . . ?
F12 C28 C23 121.8(7) . . ?
C27 C28 C23 119.7(7) . . ?
O10 C29 C30 104.1(11) . . ?
O10 C29 H29A 110.9 . . ?
C30 C29 H29A 110.9 . . ?
O10 C29 H29B 110.9 . . ?
C30 C29 H29B 110.9 . . ?
H29A C29 H29B 109.0 . . ?
C31 C30 C29 105.9(10) . . ?
C31 C30 H30A 110.6 . . ?
C29 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
C30 C31 C32 101.9(11) . . ?
C30 C31 H31A 111.4 . . ?
C32 C31 H31A 111.4 . . ?
C30 C31 H31B 111.4 . . ?
C32 C31 H31B 111.4 . . ?
H31A C31 H31B 109.2 . . ?
O10 C32 C31 106.0(10) . . ?
O10 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
O10 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
O9 C33 C34 106.3(7) . . ?
O9 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O9 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 102.5(7) . . ?
C35 C34 H34A 111.3 . . ?
C33 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C33 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
C36 C35 C34 103.0(7) . . ?
C36 C35 H35A 111.2 . . ?
C34 C35 H35A 111.2 . . ?
C36 C35 H35B 111.2 . . ?
C34 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
O9 C36 C35 103.5(7) . . ?
O9 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
O9 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.0 . . ?
C38 C37 O11 107(2) . . ?
C41 C38 C37 99(3) . . ?
C41 C38 C39 41(3) . . ?
C37 C38 C39 100(3) . . ?
C41 C39 C40 72(4) . . ?
C41 C39 C38 48(3) . . ?
C40 C39 C38 100(5) . . ?
C39 C40 C41 50(4) . . ?
C39 C40 C42 107(5) . . ?
C41 C40 C42 57(3) . . ?
C39 C40 O11 117(5) . . ?
C41 C40 O11 94(4) . . ?
C42 C40 O11 60(3) . . ?
C39 C41 C38 92(4) . . ?
C39 C41 C42 120(6) . . ?
C38 C41 C42 110(5) . . ?
C39 C41 C40 58(4) . . ?
C38 C41 C40 118(5) . . ?
C42 C41 C40 63(4) . . ?
C41 C42 C40 60(3) . . ?
C41 C42 O11 97(3) . . ?
C40 C42 O11 63(3) . . ?

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
Cr1 O2 C1 O1 2.2(10) . . . . ?
Cr1 O2 C1 C2 -178.9(4) . . . . ?
Cr2 O1 C1 O2 -0.9(9) . . . . ?
Cr2 O1 C1 C2 -179.8(4) . . . . ?
O2 C1 C2 C3 -173.7(7) . . . . ?
O1 C1 C2 C3 5.2(10) . . . . ?
O2 C1 C2 C7 6.9(10) . . . . ?
O1 C1 C2 C7 -174.1(7) . . . . ?
C7 C2 C3 F1 -177.8(7) . . . . ?
C1 C2 C3 F1 2.9(11) . . . . ?
C7 C2 C3 C4 1.1(11) . . . . ?
C1 C2 C3 C4 -178.2(7) . . . . ?
F1 C3 C4 F2 -2.0(11) . . . . ?
C2 C3 C4 F2 179.0(7) . . . . ?
F1 C3 C4 C5 177.4(8) . . . . ?
C2 C3 C4 C5 -1.6(12) . . . . ?
F2 C4 C5 C6 -179.2(8) . . . . ?
C3 C4 C5 C6 1.4(13) . . . . ?
C4 C5 C6 F3 179.7(8) . . . . ?
C4 C5 C6 C7 -0.8(14) . . . . ?
F3 C6 C7 C2 179.9(8) . . . . ?
C5 C6 C7 C2 0.4(14) . . . . ?
C3 C2 C7 C6 -0.6(12) . . . . ?
C1 C2 C7 C6 178.8(7) . . . . ?
Cr2 O3 C8 O4 0.3(9) . . . . ?
Cr2 O3 C8 C9 178.1(4) . . . . ?
Cr1 O4 C8 O3 0.2(9) . . . . ?
Cr1 O4 C8 C9 -177.6(4) . . . . ?
O3 C8 C9 C14 -162.3(7) . . . . ?
O4 C8 C9 C14 15.7(10) . . . . ?
O3 C8 C9 C10 14.9(10) . . . . ?
O4 C8 C9 C10 -167.1(7) . . . . ?
C14 C9 C10 F4 -174.8(8) . . . . ?
C8 C9 C10 F4 7.9(12) . . . . ?
C14 C9 C10 C11 2.4(12) . . . . ?
C8 C9 C10 C11 -174.9(7) . . . . ?
F4 C10 C11 F5 -2.7(12) . . . . ?
C9 C10 C11 F5 179.9(7) . . . . ?
F4 C10 C11 C12 176.1(8) . . . . ?
C9 C10 C11 C12 -1.3(13) . . . . ?
F5 C11 C12 C13 179.3(8) . . . . ?
C10 C11 C12 C13 0.5(13) . . . . ?
C11 C12 C13 F6 179.5(8) . . . . ?
C11 C12 C13 C14 -0.8(14) . . . . ?
C12 C13 C14 C9 1.9(14) . . . . ?
F6 C13 C14 C9 -178.4(7) . . . . ?
C10 C9 C14 C13 -2.6(11) . . . . ?
C8 C9 C14 C13 174.6(7) . . . . ?
Cr1 O6 C15 O5 -1.8(10) . . . . ?
Cr1 O6 C15 C16 -178.4(5) . . . . ?
Cr2 O5 C15 O6 1.1(10) . . . . ?
Cr2 O5 C15 C16 177.9(4) . . . . ?
O6 C15 C16 C17 170.0(7) . . . . ?
O5 C15 C16 C17 -7.0(10) . . . . ?
O6 C15 C16 C21 -8.4(11) . . . . ?
O5 C15 C16 C21 174.6(7) . . . . ?
C21 C16 C17 F7 171.8(14) . . . . ?
C15 C16 C17 F7 -6.7(17) . . . . ?
C21 C16 C17 C18 -1.9(12) . . . . ?
C15 C16 C17 C18 179.6(8) . . . . ?
F7 C17 C18 C19 -172.4(13) . . . . ?
C16 C17 C18 C19 2.0(14) . . . . ?
F7 C17 C18 F8 5.0(16) . . . . ?
C16 C17 C18 F8 179.4(8) . . . . ?
F8 C18 C19 C20 -178.4(8) . . . . ?
C17 C18 C19 C20 -1.1(14) . . . . ?
C18 C19 C20 F9 178.2(8) . . . . ?
C18 C19 C20 C21 0.1(14) . . . . ?
C19 C20 C21 F7A 176.6(9) . . . . ?
F9 C20 C21 F7A -1.6(12) . . . . ?
C19 C20 C21 C16 0.0(14) . . . . ?
F9 C20 C21 C16 -178.2(8) . . . . ?
C17 C16 C21 F7A -175.4(8) . . . . ?
C15 C16 C21 F7A 3.1(12) . . . . ?
C17 C16 C21 C20 0.9(12) . . . . ?
C15 C16 C21 C20 179.4(7) . . . . ?
Cr1 O8 C22 O7 2.2(9) . . . . ?
Cr1 O8 C22 C23 -177.2(4) . . . . ?
Cr2 O7 C22 O8 -2.3(9) . . . . ?
Cr2 O7 C22 C23 177.1(4) . . . . ?
O8 C22 C23 C28 -17.6(10) . . . . ?
O7 C22 C23 C28 163.0(7) . . . . ?
O8 C22 C23 C24 158.9(7) . . . . ?
O7 C22 C23 C24 -20.6(9) . . . . ?
C28 C23 C24 F12A -176.1(17) . . . . ?
C22 C23 C24 F12A 7.3(19) . . . . ?
C28 C23 C24 C25 0.4(11) . . . . ?
C22 C23 C24 C25 -176.3(7) . . . . ?
F12A C24 C25 F10 -4.3(16) . . . . ?
C23 C24 C25 F10 178.8(7) . . . . ?
F12A C24 C25 C26 177.0(15) . . . . ?
C23 C24 C25 C26 0.1(12) . . . . ?
C24 C25 C26 C27 -0.7(12) . . . . ?
F10 C25 C26 C27 -179.5(7) . . . . ?
C25 C26 C27 F11 -179.2(7) . . . . ?
C25 C26 C27 C28 1.0(12) . . . . ?
F11 C27 C28 F12 1.2(12) . . . . ?
C26 C27 C28 F12 -179.0(8) . . . . ?
F11 C27 C28 C23 179.6(7) . . . . ?
C26 C27 C28 C23 -0.6(13) . . . . ?
C24 C23 C28 F12 178.2(7) . . . . ?
C22 C23 C28 F12 -5.3(11) . . . . ?
C24 C23 C28 C27 -0.1(11) . . . . ?
C22 C23 C28 C27 176.4(7) . . . . ?
C32 O10 C29 C30 -11.7(13) . . . . ?
Cr1 O10 C29 C30 152.7(9) . . . . ?
O10 C29 C30 C31 28.7(17) . . . . ?
C29 C30 C31 C32 -33.3(18) . . . . ?
C29 O10 C32 C31 -8.9(14) . . . . ?
Cr1 O10 C32 C31 -173.7(8) . . . . ?
C30 C31 C32 O10 26.1(17) . . . . ?
C36 O9 C33 C34 -0.2(11) . . . . ?
Cr2 O9 C33 C34 143.4(7) . . . . ?
O9 C33 C34 C35 -22.4(11) . . . . ?
C33 C34 C35 C36 36.3(10) . . . . ?
C33 O9 C36 C35 23.4(9) . . . . ?
Cr2 O9 C36 C35 -122.5(6) . . . . ?
C34 C35 C36 O9 -36.7(9) . . . . ?
C42 O11 C37 C38 -41(3) . . . . ?
C40 O11 C37 C38 14(3) . . . . ?
O11 C37 C38 C41 12(4) . . . . ?
O11 C37 C38 C39 -29(3) . . . . ?
C37 C38 C39 C41 92(5) . . . . ?
C41 C38 C39 C40 -55(5) . . . . ?
C37 C38 C39 C40 37(4) . . . . ?
C38 C39 C40 C41 40(3) . . . . ?
C41 C39 C40 C42 -6(5) . . . . ?
C38 C39 C40 C42 33(5) . . . . ?
C41 C39 C40 O11 -71(5) . . . . ?
C38 C39 C40 O11 -31(5) . . . . ?
C42 O11 C40 C39 95(6) . . . . ?
C37 O11 C40 C39 15(6) . . . . ?
C42 O11 C40 C41 48(3) . . . . ?
C37 O11 C40 C41 -32(3) . . . . ?
C37 O11 C40 C42 -80(3) . . . . ?
C40 C39 C41 C38 122(5) . . . . ?
C40 C39 C41 C42 7(6) . . . . ?
C38 C39 C41 C42 -115(7) . . . . ?
C38 C39 C41 C40 -122(5) . . . . ?
C37 C38 C41 C39 -95(4) . . . . ?
C37 C38 C41 C42 28(5) . . . . ?
C39 C38 C41 C42 123(7) . . . . ?
C37 C38 C41 C40 -41(5) . . . . ?
C39 C38 C41 C40 54(5) . . . . ?
C42 C40 C41 C39 173(6) . . . . ?
O11 C40 C41 C39 122(5) . . . . ?
C39 C40 C41 C38 -73(5) . . . . ?
C42 C40 C41 C38 100(6) . . . . ?
O11 C40 C41 C38 49(5) . . . . ?
C39 C40 C41 C42 -173(6) . . . . ?
O11 C40 C41 C42 -51(3) . . . . ?
C39 C41 C42 C40 -7(6) . . . . ?
C38 C41 C42 C40 -111(5) . . . . ?
C39 C41 C42 O11 46(7) . . . . ?
C38 C41 C42 O11 -59(5) . . . . ?
C40 C41 C42 O11 53(4) . . . . ?
C39 C40 C42 C41 6(5) . . . . ?
O11 C40 C42 C41 117(4) . . . . ?
C39 C40 C42 O11 -112(5) . . . . ?
C41 C40 C42 O11 -117(4) . . . . ?
C37 O11 C42 C41 55(4) . . . . ?
C40 O11 C42 C41 -51(4) . . . . ?
C37 O11 C42 C40 106(3) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Cr2-26-F2-THF
_database_code_depnum_ccdc_archive 'CCDC 1876324'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H28 Cr2 F8 O10'
_chemical_formula_moiety         'C36 H28 Cr2 F8 O10'
_chemical_formula_weight         876.59
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_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                   9.429(6)
_cell_length_b                   11.203(7)
_cell_length_c                   17.198(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.896(10)
_cell_angle_gamma                90.0000
_cell_volume                     1778(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5381
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      31.33
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.079
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888.00
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.945

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            16634
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_theta_max         31.333
_diffrn_reflns_theta_min         2.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5353
_reflns_number_gt                3700
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1749
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5353
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0687P)²+3.2045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.10153(7) 0.52428(5) 0.47502(3) 0.02018(17) Uani 1 1 d . . . . .
F1 F 0.4058(3) 0.6051(2) 0.70233(14) 0.0312(5) Uani 1 1 d . . . . .
F2 F 0.1316(3) 0.2670(2) 0.74492(15) 0.0357(6) Uani 1 1 d . . . . .
F3 F -0.1779(3) 0.1767(2) 0.33072(18) 0.0538(9) Uani 1 1 d . . . . .
F4 F 0.2440(3) 0.1177(2) 0.52581(17) 0.0430(7) Uani 1 1 d . . . . .
O1 O 0.2234(3) 0.4893(2) 0.58304(15) 0.0222(6) Uani 1 1 d . . . . .
O2 O 0.0281(3) 0.4433(2) 0.63262(15) 0.0241(6) Uani 1 1 d . . . . .
O3 O 0.1187(3) 0.3521(2) 0.44307(16) 0.0250(6) Uani 1 1 d . . . . .
O4 O -0.0788(3) 0.3053(2) 0.49053(16) 0.0238(6) Uani 1 1 d . . . . .
O5 O 0.3088(3) 0.5692(3) 0.43735(16) 0.0264(6) Uani 1 1 d . . . . .
C1 C 0.1635(4) 0.4582(3) 0.6391(2) 0.0203(7) Uani 1 1 d . . . . .
C2 C 0.2619(4) 0.4370(3) 0.7183(2) 0.0222(7) Uani 1 1 d . . . . .
C3 C 0.3828(4) 0.5094(3) 0.7460(2) 0.0244(8) Uani 1 1 d . . . . .
C4 C 0.4808(4) 0.4889(4) 0.8166(2) 0.0291(9) Uani 1 1 d . . . . .
H4 H 0.5614 0.5404 0.8332 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4588(5) 0.3917(4) 0.8625(2) 0.0323(9) Uani 1 1 d . . . . .
H5 H 0.5255 0.3764 0.9110 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3409(5) 0.3165(4) 0.8389(2) 0.0303(9) Uani 1 1 d . . . . .
H6 H 0.3262 0.2497 0.8703 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2453(5) 0.3418(3) 0.7682(2) 0.0263(8) Uani 1 1 d . . . . .
C8 C 0.0235(4) 0.2792(3) 0.4565(2) 0.0238(8) Uani 1 1 d . . . . .
C9 C 0.0332(4) 0.1523(3) 0.4286(2) 0.0220(7) Uani 1 1 d . . . . .
C10 C -0.0682(5) 0.1049(4) 0.3668(3) 0.0318(9) Uani 1 1 d . . . . .
C11 C -0.0615(5) -0.0107(4) 0.3391(3) 0.0361(10) Uani 1 1 d . . . . .
H11 H -0.1324 -0.0392 0.2956 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0517(5) -0.0843(4) 0.3764(3) 0.0296(9) Uani 1 1 d . . . . .
H12 H 0.0580 -0.1641 0.3587 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1551(5) -0.0409(4) 0.4395(3) 0.0303(9) Uani 1 1 d . . . . .
H13 H 0.2321 -0.0904 0.4656 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1438(4) 0.0760(3) 0.4638(2) 0.0266(8) Uani 1 1 d . . . . .
C15 C 0.4119(5) 0.6503(4) 0.4855(3) 0.0305(9) Uani 1 1 d . . . . .
H15A H 0.4818 0.6053 0.5258 0.037 Uiso 1 1 calc R U . . .
H15B H 0.3608 0.7087 0.5131 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4893(5) 0.7134(5) 0.4282(3) 0.0419(12) Uani 1 1 d . . . . .
H16A H 0.5835 0.6747 0.4274 0.050 Uiso 1 1 calc R U . . .
H16B H 0.5063 0.7984 0.4427 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3857(5) 0.7009(4) 0.3480(3) 0.0378(11) Uani 1 1 d . . . . .
H17A H 0.3119 0.7651 0.3398 0.045 Uiso 1 1 calc R U . . .
H17B H 0.4384 0.7024 0.3038 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3184(5) 0.5818(4) 0.3545(3) 0.0360(10) Uani 1 1 d . . . . .
H18A H 0.2208 0.5779 0.3197 0.043 Uiso 1 1 calc R U . . .
H18B H 0.3791 0.5176 0.3390 0.043 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 2.011(3) . ?
Cr1 O3 2.022(3) . ?
Cr1 O4 2.024(3) 3_566 ?
Cr1 O2 2.030(3) 3_566 ?
Cr1 O5 2.239(3) . ?
Cr1 Cr1 2.3192(17) 3_566 ?
F1 C3 1.353(4) . ?
F2 C7 1.355(5) . ?
F3 C10 1.355(5) . ?
F4 C14 1.354(4) . ?
O1 C1 1.262(5) . ?
O2 C1 1.270(5) . ?
O2 Cr1 2.030(3) 3_566 ?
O3 C8 1.270(5) . ?
O4 C8 1.262(5) . ?
O4 Cr1 2.024(3) 3_566 ?
O5 C18 1.452(5) . ?
O5 C15 1.457(5) . ?
C1 C2 1.502(5) . ?
C2 C7 1.397(6) . ?
C2 C3 1.401(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(6) . ?
C6 H6 0.9500 . ?
C8 C9 1.509(5) . ?
C9 C10 1.381(5) . ?
C9 C14 1.387(5) . ?
C10 C11 1.385(6) . ?
C11 C12 1.396(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C15 C16 1.518(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.524(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.491(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr1 O3 90.15(11) . . ?
O1 Cr1 O4 89.32(11) . 3_566 ?
O3 Cr1 O4 177.83(11) . 3_566 ?
O1 Cr1 O2 177.78(11) . 3_566 ?
O3 Cr1 O2 89.42(11) . 3_566 ?
O4 Cr1 O2 91.03(11) 3_566 3_566 ?
O1 Cr1 O5 86.83(11) . . ?
O3 Cr1 O5 90.71(11) . . ?
O4 Cr1 O5 91.37(11) 3_566 . ?
O2 Cr1 O5 95.36(11) 3_566 . ?
O1 Cr1 Cr1 88.28(9) . 3_566 ?
O3 Cr1 Cr1 89.73(9) . 3_566 ?
O4 Cr1 Cr1 88.14(9) 3_566 3_566 ?
O2 Cr1 Cr1 89.54(9) 3_566 3_566 ?
O5 Cr1 Cr1 175.09(8) . 3_566 ?
C1 O1 Cr1 119.9(2) . . ?
C1 O2 Cr1 117.5(2) . 3_566 ?
C8 O3 Cr1 117.7(2) . . ?
C8 O4 Cr1 119.5(2) . 3_566 ?
C18 O5 C15 109.1(3) . . ?
C18 O5 Cr1 122.7(3) . . ?
C15 O5 Cr1 119.7(2) . . ?
O1 C1 O2 124.7(3) . . ?
O1 C1 C2 116.6(3) . . ?
O2 C1 C2 118.7(3) . . ?
C7 C2 C3 114.8(3) . . ?
C7 C2 C1 123.5(3) . . ?
C3 C2 C1 121.6(3) . . ?
F1 C3 C4 117.7(4) . . ?
F1 C3 C2 118.8(3) . . ?
C4 C3 C2 123.5(4) . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 118.0(4) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
F2 C7 C6 117.7(4) . . ?
F2 C7 C2 118.2(3) . . ?
C6 C7 C2 124.1(4) . . ?
O4 C8 O3 124.9(3) . . ?
O4 C8 C9 117.9(3) . . ?
O3 C8 C9 117.2(3) . . ?
C10 C9 C14 116.0(3) . . ?
C10 C9 C8 122.0(3) . . ?
C14 C9 C8 122.1(3) . . ?
F3 C10 C9 117.8(4) . . ?
F3 C10 C11 118.9(4) . . ?
C9 C10 C11 123.4(4) . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
F4 C14 C13 118.6(4) . . ?
F4 C14 C9 118.1(3) . . ?
C13 C14 C9 123.3(4) . . ?
O5 C15 C16 105.9(3) . . ?
O5 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
O5 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C15 C16 C17 103.9(4) . . ?
C15 C16 H16A 111.0 . . ?
C17 C16 H16A 111.0 . . ?
C15 C16 H16B 111.0 . . ?
C17 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
C18 C17 C16 102.5(4) . . ?
C18 C17 H17A 111.3 . . ?
C16 C17 H17A 111.3 . . ?
C18 C17 H17B 111.3 . . ?
C16 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
O5 C18 C17 106.0(4) . . ?
O5 C18 H18A 110.5 . . ?
C17 C18 H18A 110.5 . . ?
O5 C18 H18B 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?

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
Cr1 O1 C1 O2 2.1(5) . . . . ?
Cr1 O1 C1 C2 -178.4(2) . . . . ?
Cr1 O2 C1 O1 -1.5(5) 3_566 . . . ?
Cr1 O2 C1 C2 179.0(2) 3_566 . . . ?
O1 C1 C2 C7 -138.3(4) . . . . ?
O2 C1 C2 C7 41.2(5) . . . . ?
O1 C1 C2 C3 38.6(5) . . . . ?
O2 C1 C2 C3 -141.9(4) . . . . ?
C7 C2 C3 F1 -178.6(3) . . . . ?
C1 C2 C3 F1 4.2(5) . . . . ?
C7 C2 C3 C4 0.9(6) . . . . ?
C1 C2 C3 C4 -176.3(4) . . . . ?
F1 C3 C4 C5 179.6(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 F2 179.0(4) . . . . ?
C5 C6 C7 C2 1.4(6) . . . . ?
C3 C2 C7 F2 -179.2(3) . . . . ?
C1 C2 C7 F2 -2.2(6) . . . . ?
C3 C2 C7 C6 -1.6(6) . . . . ?
C1 C2 C7 C6 175.4(4) . . . . ?
Cr1 O4 C8 O3 1.8(5) 3_566 . . . ?
Cr1 O4 C8 C9 -177.5(2) 3_566 . . . ?
Cr1 O3 C8 O4 -2.3(5) . . . . ?
Cr1 O3 C8 C9 177.0(2) . . . . ?
O4 C8 C9 C10 68.4(5) . . . . ?
O3 C8 C9 C10 -110.9(5) . . . . ?
O4 C8 C9 C14 -111.1(4) . . . . ?
O3 C8 C9 C14 69.6(5) . . . . ?
C14 C9 C10 F3 -179.9(4) . . . . ?
C8 C9 C10 F3 0.6(6) . . . . ?
C14 C9 C10 C11 -1.3(7) . . . . ?
C8 C9 C10 C11 179.2(4) . . . . ?
F3 C10 C11 C12 180.0(4) . . . . ?
C9 C10 C11 C12 1.4(7) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C12 C13 C14 F4 179.4(4) . . . . ?
C12 C13 C14 C9 0.6(7) . . . . ?
C10 C9 C14 F4 -178.5(4) . . . . ?
C8 C9 C14 F4 1.0(6) . . . . ?
C10 C9 C14 C13 0.3(6) . . . . ?
C8 C9 C14 C13 179.8(4) . . . . ?
C18 O5 C15 C16 -1.0(5) . . . . ?
Cr1 O5 C15 C16 -149.9(3) . . . . ?
O5 C15 C16 C17 21.9(5) . . . . ?
C15 C16 C17 C18 -33.8(5) . . . . ?
C15 O5 C18 C17 -20.9(5) . . . . ?
Cr1 O5 C18 C17 126.8(3) . . . . ?
C16 C17 C18 O5 33.8(5) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Cr2-pF-THF
_database_code_depnum_ccdc_archive 'CCDC 1876322'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H32 Cr2 F4 O10'
_chemical_formula_moiety         'C36 H32 Cr2 F4 O10'
_chemical_formula_weight         804.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_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                   9.1220(14)
_cell_length_b                   17.927(3)
_cell_length_c                   11.1326(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.3342(19)
_cell_angle_gamma                90.0000
_cell_volume                     1717.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6230
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      31.19
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.101
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824.00
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.930

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            12539
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.625
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3605
_reflns_number_gt                3407
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1196
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3605
_refine_ls_number_parameters     235
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0636P)²+1.7998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.61386(3) 0.52601(2) 0.07121(3) 0.02227(14) Uani 1 1 d . . . . .
F1 F 0.3548(2) 0.27899(14) 0.59230(17) 0.0810(8) Uani 1 1 d . . . . .
F2 F 0.01256(19) 0.86528(9) 0.09444(18) 0.0515(4) Uani 1 1 d . . . . .
O1 O 0.56276(17) 0.47948(8) 0.21703(13) 0.0262(3) Uani 1 1 d . . . . .
O2 O 0.34710(16) 0.42870(8) 0.08094(13) 0.0262(3) Uani 1 1 d . . . . .
O3 O 0.49166(16) 0.61639(9) 0.08613(14) 0.0281(3) Uani 1 1 d . . . . .
O4 O 0.27531(16) 0.56888(8) -0.05440(13) 0.0269(3) Uani 1 1 d . . . . .
O5 O 0.84890(16) 0.57162(9) 0.19896(14) 0.0291(3) Uani 1 1 d . . . . .
C1 C 0.4433(2) 0.43856(11) 0.19188(18) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.4158(2) 0.39782(11) 0.29931(18) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.5030(3) 0.41526(14) 0.4243(2) 0.0341(5) Uani 1 1 d . . . . .
H3 H 0.5779 0.4541 0.4413 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4807(3) 0.37593(19) 0.5240(2) 0.0497(7) Uani 1 1 d . . . . .
H4 H 0.5369 0.3883 0.6100 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3750(3) 0.31858(18) 0.4950(2) 0.0485(7) Uani 1 1 d . . . . .
C6 C 0.2884(3) 0.29909(15) 0.3729(2) 0.0394(5) Uani 1 1 d . . . . .
H6 H 0.2173 0.2586 0.3566 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3080(2) 0.34038(13) 0.2743(2) 0.0291(4) Uani 1 1 d . . . . .
H7 H 0.2472 0.3293 0.1889 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3486(2) 0.61961(12) 0.02132(18) 0.0256(4) Uani 1 1 d . . . . .
C9 C 0.2607(2) 0.68662(12) 0.03752(19) 0.0264(4) Uani 1 1 d . . . . .
C10 C 0.3244(3) 0.73361(13) 0.1411(2) 0.0316(5) Uani 1 1 d . . . . .
H10 H 0.4261 0.7243 0.1983 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2406(3) 0.79394(13) 0.1615(2) 0.0356(5) Uani 1 1 d . . . . .
H11 H 0.2819 0.8256 0.2332 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0957(3) 0.80639(13) 0.0746(2) 0.0362(5) Uani 1 1 d . . . . .
C13 C 0.0301(3) 0.76232(14) -0.0316(3) 0.0394(5) Uani 1 1 d . . . . .
H13 H -0.0692 0.7738 -0.0910 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1131(3) 0.70113(13) -0.0488(2) 0.0322(5) Uani 1 1 d . . . . .
H14 H 0.0697 0.6689 -0.1195 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9703(3) 0.5877(2) 0.1475(3) 0.0534(8) Uani 1 1 d . . . . .
H15A H 0.9371 0.5739 0.0563 0.064 Uiso 1 1 calc R U . . .
H15B H 0.9951 0.6416 0.1553 0.064 Uiso 1 1 calc R U . . .
C16 C 1.1037(4) 0.5450(3) 0.2181(4) 0.0786(13) Uani 1 1 d . . . . .
H16A H 1.2005 0.5722 0.2246 0.094 Uiso 1 1 calc R U . . .
H16B H 1.1049 0.4963 0.1763 0.094 Uiso 1 1 calc R U . . .
C17 C 1.0899(3) 0.53392(17) 0.3468(3) 0.0452(6) Uani 1 1 d . . . . .
H17A H 1.1433 0.5742 0.4059 0.054 Uiso 1 1 calc R U . . .
H17B H 1.1338 0.4852 0.3834 0.054 Uiso 1 1 calc R U . . .
C18 C 0.9155(3) 0.53640(17) 0.3206(2) 0.0420(6) Uani 1 1 d . . . . .
H18A H 0.8736 0.4853 0.3189 0.050 Uiso 1 1 calc R U . . .
H18B H 0.8915 0.5654 0.3875 0.050 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O3 2.0045(16) . ?
Cr1 O1 2.0123(15) . ?
Cr1 O2 2.0135(15) 3_665 ?
Cr1 O4 2.0190(16) 3_665 ?
Cr1 O5 2.2954(14) . ?
Cr1 Cr1 2.3490(6) 3_665 ?
F1 C5 1.357(3) . ?
F2 C12 1.360(3) . ?
O1 C1 1.265(2) . ?
O2 C1 1.269(2) . ?
O2 Cr1 2.0136(15) 3_665 ?
O3 C8 1.266(2) . ?
O4 C8 1.269(3) . ?
O4 Cr1 2.0190(15) 3_665 ?
O5 C18 1.434(3) . ?
O5 C15 1.434(3) . ?
C1 C2 1.492(3) . ?
C2 C7 1.387(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(4) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.488(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.395(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(4) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.433(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.494(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.520(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cr1 O1 89.12(6) . . ?
O3 Cr1 O2 90.11(6) . 3_665 ?
O1 Cr1 O2 176.83(6) . 3_665 ?
O3 Cr1 O4 176.39(6) . 3_665 ?
O1 Cr1 O4 88.99(6) . 3_665 ?
O2 Cr1 O4 91.62(6) 3_665 3_665 ?
O3 Cr1 O5 95.26(6) . . ?
O1 Cr1 O5 93.79(6) . . ?
O2 Cr1 O5 89.34(5) 3_665 . ?
O4 Cr1 O5 87.93(6) 3_665 . ?
O3 Cr1 Cr1 89.14(4) . 3_665 ?
O1 Cr1 Cr1 89.46(4) . 3_665 ?
O2 Cr1 Cr1 87.45(4) 3_665 3_665 ?
O4 Cr1 Cr1 87.77(4) 3_665 3_665 ?
O5 Cr1 Cr1 174.56(5) . 3_665 ?
C1 O1 Cr1 118.31(13) . . ?
C1 O2 Cr1 120.31(13) . 3_665 ?
C8 O3 Cr1 119.08(14) . . ?
C8 O4 Cr1 119.70(13) . 3_665 ?
C18 O5 C15 108.90(17) . . ?
C18 O5 Cr1 116.43(13) . . ?
C15 O5 Cr1 120.66(14) . . ?
O1 C1 O2 124.31(18) . . ?
O1 C1 C2 117.87(17) . . ?
O2 C1 C2 117.80(17) . . ?
C7 C2 C3 120.03(19) . . ?
C7 C2 C1 119.94(18) . . ?
C3 C2 C1 119.97(18) . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
F1 C5 C6 118.1(2) . . ?
F1 C5 C4 118.3(2) . . ?
C6 C5 C4 123.6(2) . . ?
C5 C6 C7 117.8(2) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O3 C8 O4 124.2(2) . . ?
O3 C8 C9 117.55(18) . . ?
O4 C8 C9 118.20(17) . . ?
C10 C9 C14 120.1(2) . . ?
C10 C9 C8 119.72(19) . . ?
C14 C9 C8 120.17(19) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 117.8(2) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
F2 C12 C11 118.0(2) . . ?
F2 C12 C13 118.4(2) . . ?
C11 C12 C13 123.6(2) . . ?
C12 C13 C14 118.1(2) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C13 C14 C9 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C16 C15 O5 107.6(2) . . ?
C16 C15 H15A 110.2 . . ?
O5 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
O5 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C15 C16 C17 105.7(3) . . ?
C15 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 103.2(2) . . ?
C16 C17 H17A 111.1 . . ?
C18 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
C18 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
O5 C18 C17 106.47(19) . . ?
O5 C18 H18A 110.4 . . ?
C17 C18 H18A 110.4 . . ?
O5 C18 H18B 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?

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
Cr1 O1 C1 O2 -4.9(3) . . . . ?
Cr1 O1 C1 C2 173.57(13) . . . . ?
Cr1 O2 C1 O1 4.1(3) 3_665 . . . ?
Cr1 O2 C1 C2 -174.36(13) 3_665 . . . ?
O1 C1 C2 C7 -165.82(19) . . . . ?
O2 C1 C2 C7 12.8(3) . . . . ?
O1 C1 C2 C3 11.3(3) . . . . ?
O2 C1 C2 C3 -170.0(2) . . . . ?
C7 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C3 C4 -178.1(2) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
C3 C4 C5 F1 178.8(3) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
F1 C5 C6 C7 179.1(3) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C5 C6 C7 C2 2.1(4) . . . . ?
C3 C2 C7 C6 -1.2(3) . . . . ?
C1 C2 C7 C6 175.9(2) . . . . ?
Cr1 O3 C8 O4 -0.3(3) . . . . ?
Cr1 O3 C8 C9 178.38(13) . . . . ?
Cr1 O4 C8 O3 2.5(3) 3_665 . . . ?
Cr1 O4 C8 C9 -176.11(13) 3_665 . . . ?
O3 C8 C9 C10 -15.2(3) . . . . ?
O4 C8 C9 C10 163.56(19) . . . . ?
O3 C8 C9 C14 166.63(19) . . . . ?
O4 C8 C9 C14 -14.6(3) . . . . ?
C14 C9 C10 C11 1.8(3) . . . . ?
C8 C9 C10 C11 -176.4(2) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C10 C11 C12 F2 179.7(2) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
F2 C12 C13 C14 -177.9(2) . . . . ?
C11 C12 C13 C14 2.0(4) . . . . ?
C12 C13 C14 C9 -1.9(4) . . . . ?
C10 C9 C14 C13 0.1(3) . . . . ?
C8 C9 C14 C13 178.3(2) . . . . ?
C18 O5 C15 C16 15.7(4) . . . . ?
Cr1 O5 C15 C16 -122.9(3) . . . . ?
O5 C15 C16 C17 -27.5(4) . . . . ?
C15 C16 C17 C18 28.0(4) . . . . ?
C15 O5 C18 C17 2.5(3) . . . . ?
Cr1 O5 C18 C17 143.00(18) . . . . ?
C16 C17 C18 O5 -18.5(4) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_Cr2-oF-THF
_database_code_depnum_ccdc_archive 'CCDC 1876321'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H32 Cr2 F4 O10'
_chemical_formula_moiety         'C36 H32 Cr2 F4 O10'
_chemical_formula_weight         804.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   19.18(2)
_cell_length_b                   9.262(8)
_cell_length_c                   21.08(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.820(12)
_cell_angle_gamma                90.0000
_cell_volume                     3477(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5346
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      31.19
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       chunk
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648.00
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_T_max  0.972

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            10707
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3051
_reflns_number_gt                2471
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0886
_refine_ls_wR_factor_ref         0.2360
_refine_ls_wR_factor_gt          0.2145
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3051
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1563P)²+1.6684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.35
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.72580(3) 0.16292(6) 0.45794(3) 0.0255(3) Uani 1 1 d . . . . .
F1 F 0.7305(3) 0.4260(6) 0.2754(2) 0.0459(12) Uani 0.55 1 d . . P . .
F2 F 0.5199(3) 0.3645(5) 0.3064(2) 0.0410(11) Uani 0.55 1 d . . P . .
F1A F 0.9391(3) 0.5433(6) 0.4608(3) 0.0404(14) Uani 0.45 1 d . . P . .
F2A F 0.5807(3) 0.6376(6) 0.5164(3) 0.0361(12) Uani 0.45 1 d . . P . .
O1 O 0.76618(15) 0.2747(3) 0.39642(13) 0.0284(6) Uani 1 1 d . . . . .
O2 O 0.81485(15) 0.4415(3) 0.47898(13) 0.0304(7) Uani 1 1 d . . . . .
O3 O 0.62947(15) 0.2785(3) 0.41861(13) 0.0290(7) Uani 1 1 d . . . . .
O4 O 0.67664(15) 0.4464(3) 0.49967(13) 0.0304(7) Uani 1 1 d . . . . .
O5 O 0.68169(15) -0.0271(3) 0.38566(14) 0.0307(7) Uani 1 1 d . . . . .
C1 C 0.8016(2) 0.3922(4) 0.41868(19) 0.0275(9) Uani 1 1 d . . . . .
C2 C 0.8301(2) 0.4775(4) 0.3740(2) 0.0326(9) Uani 1 1 d . . . . .
C3 C 0.7902(3) 0.4865(5) 0.3037(2) 0.0396(11) Uani 1 1 d . . . . .
C4 C 0.8149(4) 0.5713(6) 0.2614(3) 0.0577(16) Uani 1 1 d . . . . .
H4 H 0.7855 0.5787 0.2140 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8827(4) 0.6448(5) 0.2891(3) 0.0569(15) Uani 1 1 d . . . . .
H5 H 0.9004 0.7015 0.2606 0.068 Uiso 1 1 calc R U . . .
C6 C 0.9247(3) 0.6349(5) 0.3590(3) 0.0575(15) Uani 1 1 d . . . . .
H6 H 0.9717 0.6827 0.3783 0.069 Uiso 1 1 calc R U . . .
C7 C 0.8971(3) 0.5545(5) 0.3998(2) 0.0410(11) Uani 1 1 d . . . . .
C8 C 0.6255(2) 0.3974(4) 0.44654(19) 0.0278(9) Uani 1 1 d . . . . .
C9 C 0.5548(2) 0.4860(4) 0.4151(2) 0.0308(9) Uani 1 1 d . . . . .
C10 C 0.5054(2) 0.4601(4) 0.3487(2) 0.0325(9) Uani 1 1 d . . . . .
C11 C 0.4381(2) 0.5354(5) 0.3196(2) 0.0383(10) Uani 1 1 d . . . . .
H11 H 0.4052 0.5152 0.2742 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4195(2) 0.6411(5) 0.3579(2) 0.0389(11) Uani 1 1 d . . . . .
H12 H 0.3733 0.6918 0.3390 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4693(3) 0.6720(5) 0.4245(2) 0.0420(12) Uani 1 1 d . . . . .
H13 H 0.4574 0.7449 0.4504 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5365(2) 0.5952(5) 0.4524(2) 0.0371(10) Uani 1 1 d . . . . .
C15 C 0.6024(2) -0.0600(5) 0.3615(2) 0.0377(10) Uani 1 1 d . . . . .
H15A H 0.5724 0.0205 0.3337 0.045 Uiso 1 1 calc R U . . .
H15B H 0.5863 -0.0777 0.4003 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5933(3) -0.1950(5) 0.3186(3) 0.0457(12) Uani 1 1 d . . . . .
H16A H 0.5813 -0.1703 0.2700 0.055 Uiso 1 1 calc R U . . .
H16B H 0.5531 -0.2577 0.3222 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6705(3) -0.2689(6) 0.3496(4) 0.078(2) Uani 1 1 d . . . . .
H17A H 0.6673 -0.3556 0.3759 0.093 Uiso 1 1 calc R U . . .
H17B H 0.6883 -0.2987 0.3131 0.093 Uiso 1 1 calc R U . . .
C18 C 0.7211(3) -0.1637(5) 0.3942(3) 0.0548(15) Uani 1 1 d . . . . .
H18A H 0.7661 -0.1528 0.3823 0.066 Uiso 1 1 calc R U . . .
H18B H 0.7375 -0.1960 0.4423 0.066 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O4 2.020(3) 7_656 ?
Cr1 O2 2.020(3) 7_656 ?
Cr1 O1 2.025(3) . ?
Cr1 O3 2.027(3) . ?
Cr1 O5 2.275(3) . ?
Cr1 Cr1 2.3208(19) 7_656 ?
F1 C3 1.214(7) . ?
F2 C10 1.358(6) . ?
F1A C7 1.242(7) . ?
F2A C14 1.357(7) . ?
O1 C1 1.276(5) . ?
O2 C1 1.284(5) . ?
O2 Cr1 2.020(3) 7_656 ?
O3 C8 1.265(5) . ?
O4 C8 1.267(5) . ?
O4 Cr1 2.020(3) 7_656 ?
O5 C15 1.445(5) . ?
O5 C18 1.451(5) . ?
C1 C2 1.480(6) . ?
C2 C7 1.392(7) . ?
C2 C3 1.394(6) . ?
C3 C4 1.396(7) . ?
C4 C5 1.390(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(7) . ?
C6 H6 0.9500 . ?
C8 C9 1.511(6) . ?
C9 C10 1.390(6) . ?
C9 C14 1.403(6) . ?
C10 C11 1.392(6) . ?
C11 C12 1.398(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(6) . ?
C13 H13 0.9500 . ?
C15 C16 1.515(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.539(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.448(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cr1 O2 89.41(13) 7_656 7_656 ?
O4 Cr1 O1 91.58(13) 7_656 . ?
O2 Cr1 O1 177.82(10) 7_656 . ?
O4 Cr1 O3 177.64(10) 7_656 . ?
O2 Cr1 O3 90.35(13) 7_656 . ?
O1 Cr1 O3 88.58(12) . . ?
O4 Cr1 O5 87.79(12) 7_656 . ?
O2 Cr1 O5 86.12(12) 7_656 . ?
O1 Cr1 O5 95.86(12) . . ?
O3 Cr1 O5 94.54(11) . . ?
O4 Cr1 Cr1 88.20(9) 7_656 7_656 ?
O2 Cr1 Cr1 88.41(11) 7_656 7_656 ?
O1 Cr1 Cr1 89.68(11) . 7_656 ?
O3 Cr1 Cr1 89.45(9) . 7_656 ?
O5 Cr1 Cr1 173.25(8) . 7_656 ?
C1 O1 Cr1 118.6(2) . . ?
C1 O2 Cr1 119.9(3) . 7_656 ?
C8 O3 Cr1 118.3(2) . . ?
C8 O4 Cr1 119.8(3) . 7_656 ?
C15 O5 C18 106.9(3) . . ?
C15 O5 Cr1 118.7(2) . . ?
C18 O5 Cr1 123.0(3) . . ?
O1 C1 O2 123.3(3) . . ?
O1 C1 C2 119.5(3) . . ?
O2 C1 C2 117.2(4) . . ?
C7 C2 C3 116.5(4) . . ?
C7 C2 C1 122.0(4) . . ?
C3 C2 C1 121.5(4) . . ?
F1 C3 C2 122.6(5) . . ?
F1 C3 C4 115.3(5) . . ?
C2 C3 C4 122.0(5) . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 119.2(5) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
F1A C7 C6 115.9(5) . . ?
F1A C7 C2 120.8(4) . . ?
C6 C7 C2 123.0(5) . . ?
O3 C8 O4 124.2(4) . . ?
O3 C8 C9 117.9(3) . . ?
O4 C8 C9 117.9(3) . . ?
C10 C9 C14 118.0(4) . . ?
C10 C9 C8 120.9(4) . . ?
C14 C9 C8 121.1(4) . . ?
F2 C10 C9 123.0(4) . . ?
F2 C10 C11 114.9(4) . . ?
C9 C10 C11 122.1(4) . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
F2A C14 C13 114.1(4) . . ?
F2A C14 C9 124.9(4) . . ?
C13 C14 C9 121.0(4) . . ?
O5 C15 C16 104.9(3) . . ?
O5 C15 H15A 110.8 . . ?
C16 C15 H15A 110.8 . . ?
O5 C15 H15B 110.8 . . ?
C16 C15 H15B 110.8 . . ?
H15A C15 H15B 108.8 . . ?
C15 C16 C17 103.5(4) . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C17 C16 H16B 111.1 . . ?
H16A C16 H16B 109.0 . . ?
C18 C17 C16 106.5(4) . . ?
C18 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 O5 108.3(4) . . ?
C17 C18 H18A 110.0 . . ?
O5 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
O5 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?

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
Cr1 O1 C1 O2 1.9(5) . . . . ?
Cr1 O1 C1 C2 -178.5(3) . . . . ?
Cr1 O2 C1 O1 -3.2(5) 7_656 . . . ?
Cr1 O2 C1 C2 177.3(2) 7_656 . . . ?
O1 C1 C2 C7 -145.5(4) . . . . ?
O2 C1 C2 C7 34.1(6) . . . . ?
O1 C1 C2 C3 35.5(6) . . . . ?
O2 C1 C2 C3 -144.9(4) . . . . ?
C7 C2 C3 F1 -178.8(5) . . . . ?
C1 C2 C3 F1 0.2(7) . . . . ?
C7 C2 C3 C4 -1.7(6) . . . . ?
C1 C2 C3 C4 177.3(4) . . . . ?
F1 C3 C4 C5 -180.0(5) . . . . ?
C2 C3 C4 C5 2.7(7) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C4 C5 C6 C7 -1.5(8) . . . . ?
C5 C6 C7 F1A 176.0(5) . . . . ?
C5 C6 C7 C2 2.6(7) . . . . ?
C3 C2 C7 F1A -174.1(5) . . . . ?
C1 C2 C7 F1A 6.8(7) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C1 C2 C7 C6 180.0(4) . . . . ?
Cr1 O3 C8 O4 -3.4(5) . . . . ?
Cr1 O3 C8 C9 177.4(2) . . . . ?
Cr1 O4 C8 O3 3.2(5) 7_656 . . . ?
Cr1 O4 C8 C9 -177.6(2) 7_656 . . . ?
O3 C8 C9 C10 -17.5(6) . . . . ?
O4 C8 C9 C10 163.3(4) . . . . ?
O3 C8 C9 C14 161.6(4) . . . . ?
O4 C8 C9 C14 -17.6(6) . . . . ?
C14 C9 C10 F2 175.2(4) . . . . ?
C8 C9 C10 F2 -5.7(6) . . . . ?
C14 C9 C10 C11 -2.2(6) . . . . ?
C8 C9 C10 C11 176.9(4) . . . . ?
F2 C10 C11 C12 -177.2(4) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C12 C13 C14 F2A 178.4(5) . . . . ?
C12 C13 C14 C9 -0.7(7) . . . . ?
C10 C9 C14 F2A -176.7(5) . . . . ?
C8 C9 C14 F2A 4.2(7) . . . . ?
C10 C9 C14 C13 2.3(6) . . . . ?
C8 C9 C14 C13 -176.8(4) . . . . ?
C18 O5 C15 C16 -32.3(5) . . . . ?
Cr1 O5 C15 C16 -176.9(3) . . . . ?
O5 C15 C16 C17 27.2(6) . . . . ?
C15 C16 C17 C18 -12.6(7) . . . . ?
C16 C17 C18 O5 -6.6(8) . . . . ?
C15 O5 C18 C17 24.6(6) . . . . ?
Cr1 O5 C18 C17 167.3(4) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


