# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_1506_cr(acac)2(py)2_100pfit
_database_code_depnum_ccdc_archive 'CCDC 1974980'
loop_
_audit_author_name
_audit_author_address
'Morten Gotthold Vinum'
;Department of Chemistry, Technical University of Denmark
Denmark
;
_audit_update_record             
;
2020-01-01 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Cr N2 O4'
_chemical_formula_sum            'C20 H24 Cr N2 O4'
_chemical_formula_weight         408.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr1 C20 O4 N2 H24'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8861(8)
_cell_length_b                   7.5065(8)
_cell_length_c                   12.9438(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.152(7)
_cell_angle_gamma                90
_cell_volume                     958.04(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1334
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      26.8670
_cell_measurement_theta_min      3.7140
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'blackish green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.119
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.757
_diffrn_reflns_theta_min         3.156
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  39.00   1.00   10.00    --   10.87 -57.00  60.00   72
  2  ω    -22.00   4.00   1.00   10.00    --   10.87  19.00 -60.00   26
  3  ω    -17.00  62.00   1.00   10.00    --  -11.58  38.00  30.00   79
  4  ω     -3.00  27.00   1.00   10.00    --  -11.58 -99.00 150.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0665053000
_diffrn_orient_matrix_UB_12      -0.0114171000
_diffrn_orient_matrix_UB_13      0.0235491000
_diffrn_orient_matrix_UB_21      -0.0081214000
_diffrn_orient_matrix_UB_22      -0.0937206000
_diffrn_orient_matrix_UB_23      -0.0029609000
_diffrn_orient_matrix_UB_31      0.0262646000
_diffrn_orient_matrix_UB_32      0.0000916000
_diffrn_orient_matrix_UB_33      -0.0495801000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1610
_reflns_number_total             2308
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+0.5762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C2AA(H2AA), C(H), C3AA(H3AA), C4AA(H4AA), C5AA(H5AA)
2.b Idealised Me refined as rotating group:
 C7AA(H7AA,H7AB,H7AC), C9AA(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cr0A Cr 0.000000 0.000000 0.500000 0.01114(18) Uani 1 2 d S T P . .
O0AA O -0.17704(17) 0.0816(3) 0.53705(13) 0.0141(4) Uani 1 1 d . . . . .
O1AA O -0.03413(17) -0.2371(3) 0.55142(13) 0.0143(4) Uani 1 1 d . . . . .
N0AA N 0.0835(2) 0.0717(3) 0.64666(16) 0.0136(5) Uani 1 1 d . . . . .
C1AA C 0.2722(3) 0.1761(4) 0.7576(2) 0.0213(7) Uani 1 1 d . . . . .
H1AA H 0.359938 0.221695 0.763538 0.026 Uiso 1 1 calc R . . . .
C2AA C 0.0181(3) 0.0413(4) 0.7335(2) 0.0161(6) Uani 1 1 d . . . . .
H2AA H -0.069234 -0.005221 0.726214 0.019 Uiso 1 1 calc R . . . .
C C -0.2547(3) -0.1878(4) 0.6075(2) 0.0180(6) Uani 1 1 d . . . . .
H H -0.326791 -0.241214 0.637937 0.022 Uiso 1 1 calc R . . . .
C3AA C 0.0746(3) 0.0757(4) 0.8321(2) 0.0208(7) Uani 1 1 d . . . . .
H3AA H 0.025359 0.053130 0.889225 0.025 Uiso 1 1 calc R . . . .
C4AA C 0.2045(3) 0.1436(4) 0.8456(2) 0.0216(7) Uani 1 1 d . . . . .
H4AA H 0.244965 0.166709 0.911398 0.026 Uiso 1 1 calc R . . . .
C5AA C 0.2096(3) 0.1409(4) 0.6609(2) 0.0177(6) Uani 1 1 d . . . . .
H5AA H 0.256469 0.165905 0.602824 0.021 Uiso 1 1 calc R . . . .
C6AA C -0.1412(3) -0.2950(4) 0.59224(19) 0.0169(6) Uani 1 1 d . . . . .
C7AA C -0.3937(3) 0.0949(4) 0.6034(2) 0.0216(7) Uani 1 1 d . . . . .
H7AA H -0.370786 0.182186 0.655912 0.032 Uiso 1 1 calc GR . . . .
H7AB H -0.460637 0.014881 0.627074 0.032 Uiso 1 1 calc GR . . . .
H7AC H -0.429527 0.153492 0.541357 0.032 Uiso 1 1 calc GR . . . .
C8AA C -0.2685(2) -0.0087(4) 0.58091(19) 0.0143(6) Uani 1 1 d . . . . .
C9AA C -0.1370(3) -0.4879(4) 0.6222(2) 0.0212(7) Uani 1 1 d . . . . .
H9AA H -0.127069 -0.559583 0.561779 0.032 Uiso 1 1 calc GR . . . .
H9AB H -0.219653 -0.519254 0.652302 0.032 Uiso 1 1 calc GR . . . .
H9AC H -0.061489 -0.508442 0.671675 0.032 Uiso 1 1 calc GR . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr0A 0.0111(3) 0.0117(3) 0.0106(3) 0.0000(3) 0.0006(2) -0.0006(3)
O0AA 0.0139(9) 0.0163(11) 0.0122(9) 0.0011(9) 0.0007(7) -0.0022(8)
O1AA 0.0147(9) 0.0139(11) 0.0142(9) -0.0001(8) 0.0007(7) -0.0009(8)
N0AA 0.0142(11) 0.0132(13) 0.0131(11) 0.0013(10) -0.0008(8) 0.0025(10)
C1AA 0.0210(15) 0.0178(17) 0.0240(15) -0.0058(14) -0.0059(12) -0.0045(13)
C2AA 0.0140(13) 0.0172(17) 0.0169(14) -0.0006(12) -0.0002(10) 0.0022(12)
C 0.0152(14) 0.0231(18) 0.0158(14) -0.0010(13) 0.0027(10) -0.0054(13)
C3AA 0.0235(15) 0.0278(19) 0.0111(13) -0.0030(14) 0.0025(11) 0.0063(14)
C4AA 0.0278(16) 0.0194(18) 0.0162(14) -0.0054(13) -0.0077(11) 0.0035(14)
C5AA 0.0199(15) 0.0166(17) 0.0163(14) 0.0008(13) -0.0010(11) -0.0024(12)
C6AA 0.0204(14) 0.0198(17) 0.0103(13) 0.0011(13) 0.0003(10) -0.0025(13)
C7AA 0.0164(14) 0.0272(19) 0.0217(15) 0.0024(14) 0.0045(11) 0.0012(13)
C8AA 0.0125(13) 0.0206(16) 0.0096(12) -0.0026(13) -0.0015(9) -0.0017(12)
C9AA 0.0294(16) 0.0141(16) 0.0205(15) 0.0013(14) 0.0058(11) -0.0060(14)

_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
Cr0A O0AA 1.9467(17) 3_556 ?
Cr0A O0AA 1.9467(17) . ?
Cr0A O1AA 1.938(2) 3_556 ?
Cr0A O1AA 1.938(2) . ?
Cr0A N0AA 2.085(2) 3_556 ?
Cr0A N0AA 2.085(2) . ?
O0AA C8AA 1.294(3) . ?
O1AA C6AA 1.292(3) . ?
N0AA C2AA 1.355(3) . ?
N0AA C5AA 1.351(3) . ?
C1AA C4AA 1.385(4) . ?
C1AA C5AA 1.381(4) . ?
C2AA C3AA 1.380(4) . ?
C C6AA 1.406(4) . ?
C C8AA 1.392(4) . ?
C3AA C4AA 1.381(4) . ?
C6AA C9AA 1.499(4) . ?
C7AA C8AA 1.508(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O0AA Cr0A O0AA 180.0 . 3_556 ?
O0AA Cr0A N0AA 90.11(8) . 3_556 ?
O0AA Cr0A N0AA 89.89(8) 3_556 3_556 ?
O0AA Cr0A N0AA 89.89(8) . . ?
O0AA Cr0A N0AA 90.11(8) 3_556 . ?
O1AA Cr0A O0AA 88.73(8) 3_556 . ?
O1AA Cr0A O0AA 91.27(8) . . ?
O1AA Cr0A O0AA 91.27(8) 3_556 3_556 ?
O1AA Cr0A O0AA 88.73(8) . 3_556 ?
O1AA Cr0A O1AA 180.0 . 3_556 ?
O1AA Cr0A N0AA 90.47(8) . 3_556 ?
O1AA Cr0A N0AA 89.53(8) 3_556 3_556 ?
O1AA Cr0A N0AA 89.53(8) . . ?
O1AA Cr0A N0AA 90.47(8) 3_556 . ?
N0AA Cr0A N0AA 180.00(13) . 3_556 ?
C8AA O0AA Cr0A 127.81(19) . . ?
C6AA O1AA Cr0A 128.13(19) . . ?
C2AA N0AA Cr0A 122.03(18) . . ?
C5AA N0AA Cr0A 121.58(17) . . ?
C5AA N0AA C2AA 116.3(2) . . ?
C5AA C1AA C4AA 120.0(3) . . ?
N0AA C2AA C3AA 123.4(3) . . ?
C8AA C C6AA 125.7(3) . . ?
C2AA C3AA C4AA 119.8(3) . . ?
C3AA C4AA C1AA 117.4(3) . . ?
N0AA C5AA C1AA 123.1(2) . . ?
O1AA C6AA C 123.4(3) . . ?
O1AA C6AA C9AA 115.0(2) . . ?
C C6AA C9AA 121.6(3) . . ?
O0AA C8AA C 123.7(2) . . ?
O0AA C8AA C7AA 115.1(3) . . ?
C C8AA C7AA 121.2(2) . . ?

_shelx_res_file                  
;
TITL exp_1506_cr(acac)2(py)2_100pfit in P21/n #14
    exp_1506_cr(acac)2(py)2_100pfit.res
    created by SHELXL-2018/3 at 21:48:05 on 29-Oct-2019
REM reset to P21/n #14
CELL 0.71073 9.88611 7.50651 12.94385 90 94.1516 90
ZERR 2 0.00079 0.00076 0.00098 0 0.0069 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cr N O
UNIT 40 48 2 4 8

L.S. 2
PLAN  10
SIZE 0.204 0.187 0.119
BOND
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%./exp_1506_cr(acac)2(py)2_100pfit.hkl">
REM </olex2.extras>

WGHT    0.024400    0.576200
FVAR       2.15802
CR0A  3    0.000000    0.000000    0.500000    10.50000    0.01107    0.01173 =
         0.01060    0.00002    0.00060   -0.00058
O0AA  5   -0.177035    0.081551    0.537051    11.00000    0.01385    0.01626 =
         0.01220    0.00109    0.00073   -0.00215
O1AA  5   -0.034127   -0.237122    0.551422    11.00000    0.01473    0.01393 =
         0.01423   -0.00013    0.00070   -0.00086
N0AA  4    0.083451    0.071732    0.646662    11.00000    0.01421    0.01319 =
         0.01314    0.00127   -0.00075    0.00246
C1AA  1    0.272244    0.176123    0.757574    11.00000    0.02103    0.01779 =
         0.02396   -0.00575   -0.00585   -0.00449
AFIX  43
H1AA  2    0.359938    0.221695    0.763538    11.00000   -1.20000
AFIX   0
C2AA  1    0.018138    0.041259    0.733475    11.00000    0.01404    0.01725 =
         0.01686   -0.00064   -0.00021    0.00217
AFIX  43
H2AA  2   -0.069234   -0.005221    0.726214    11.00000   -1.20000
AFIX   0
C     1   -0.254697   -0.187805    0.607473    11.00000    0.01519    0.02312 =
         0.01578   -0.00097    0.00270   -0.00538
AFIX  43
H     2   -0.326791   -0.241214    0.637937    11.00000   -1.20000
AFIX   0
C3AA  1    0.074610    0.075652    0.832081    11.00000    0.02350    0.02781 =
         0.01114   -0.00297    0.00248    0.00626
AFIX  43
H3AA  2    0.025359    0.053130    0.889225    11.00000   -1.20000
AFIX   0
C4AA  1    0.204529    0.143639    0.845644    11.00000    0.02776    0.01936 =
         0.01621   -0.00542   -0.00765    0.00354
AFIX  43
H4AA  2    0.244965    0.166709    0.911398    11.00000   -1.20000
AFIX   0
C5AA  1    0.209607    0.140873    0.660873    11.00000    0.01995    0.01658 =
         0.01626    0.00085   -0.00100   -0.00241
AFIX  43
H5AA  2    0.256469    0.165905    0.602824    11.00000   -1.20000
AFIX   0
C6AA  1   -0.141168   -0.295012    0.592244    11.00000    0.02040    0.01980 =
         0.01032    0.00110    0.00030   -0.00247
C7AA  1   -0.393741    0.094871    0.603351    11.00000    0.01641    0.02723 =
         0.02172    0.00236    0.00446    0.00119
AFIX 137
H7AA  2   -0.370786    0.182186    0.655912    11.00000   -1.50000
H7AB  2   -0.460637    0.014881    0.627074    11.00000   -1.50000
H7AC  2   -0.429527    0.153492    0.541357    11.00000   -1.50000
AFIX   0
C8AA  1   -0.268515   -0.008707    0.580906    11.00000    0.01247    0.02058 =
         0.00955   -0.00262   -0.00146   -0.00172
C9AA  1   -0.136967   -0.487908    0.622191    11.00000    0.02944    0.01412 =
         0.02048    0.00132    0.00575   -0.00596
AFIX 137
H9AA  2   -0.127069   -0.559583    0.561779    11.00000   -1.50000
H9AB  2   -0.219653   -0.519254    0.652302    11.00000   -1.50000
H9AC  2   -0.061489   -0.508442    0.671675    11.00000   -1.50000
AFIX   0
HKLF 4




REM  exp_1506_cr(acac)2(py)2_100pfit in P21/n #14
REM wR2 = 0.1092, GooF = S = 1.049, Restrained GooF = 1.049 for all data
REM R1 = 0.0536 for 1610 Fo > 4sig(Fo) and 0.0874 for all 2308 data
REM 126 parameters refined using 0 restraints

END

WGHT      0.0244      0.5762

REM Highest difference peak  0.452,  deepest hole -0.506,  1-sigma level  0.095
Q1    1   0.0807 -0.0965  0.6420  11.00000  0.05    0.45
Q2    1   0.0370 -0.2384  0.4504  11.00000  0.05    0.45
Q3    1  -0.2070 -0.2482  0.5865  11.00000  0.05    0.41
Q4    1   0.2315  0.2246  0.8031  11.00000  0.05    0.38
Q5    1   0.0378  0.1182  0.5959  11.00000  0.05    0.37
Q6    1  -0.1320 -0.7102  0.5931  11.00000  0.05    0.37
Q7    1  -0.1367 -0.3815  0.6167  11.00000  0.05    0.36
Q8    1  -0.2394 -0.1145  0.5800  11.00000  0.05    0.34
Q9    1   0.0510  0.1046  0.6670  11.00000  0.05    0.34
Q10   1   0.0255 -0.0537  0.8988  11.00000  0.05    0.33
;
_shelx_res_checksum              61433
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.079
_oxdiff_exptl_absorpt_empirical_full_min 0.898
####################################################################### 
# 
# 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_exp_1557_cr(acac)2
_database_code_depnum_ccdc_archive 'CCDC 1974983'
loop_
_audit_author_name
_audit_author_address
'Morten Gotthold Vinum'
;Department of Chemistry, Technical University of Denmark
Denmark
;
_audit_update_record             
;
2020-01-01 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H14 Cr O4'
_chemical_formula_sum            'C10 H14 Cr O4'
_chemical_formula_weight         250.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr1 O4 C10 H14'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2476(13)
_cell_length_b                   4.7011(6)
_cell_length_c                   11.3501(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.163(12)
_cell_angle_gamma                90
_cell_volume                     546.40(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    447
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      22.2720
_cell_measurement_theta_min      3.9720
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.1181
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.593
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00   4.00   1.00   61.45    --  -11.58 -57.00-120.00   86
  2  ω    -82.00  11.00   1.00   61.45    --  -11.58 -77.00 150.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0345044000
_diffrn_orient_matrix_UB_12      0.0204751000
_diffrn_orient_matrix_UB_13      0.0523500000
_diffrn_orient_matrix_UB_21      0.0589697000
_diffrn_orient_matrix_UB_22      0.0395739000
_diffrn_orient_matrix_UB_23      0.0303733000
_diffrn_orient_matrix_UB_31      -0.0113208000
_diffrn_orient_matrix_UB_32      0.1441581000
_diffrn_orient_matrix_UB_33      -0.0157720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                751
_reflns_number_total             1114
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+0.2877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.000000 0.500000 0.500000 0.0149(3) Uani 1 2 d S T P . .
O1 O 0.0657(3) 0.2868(6) 0.3636(3) 0.0173(8) Uani 1 1 d . . . . .
O2 O 0.1657(3) 0.7181(6) 0.5107(3) 0.0154(7) Uani 1 1 d . . . . .
C3 C -0.1083(4) -0.0429(9) 0.3403(4) 0.0157(10) Uani 1 1 d . . . . .
H3 H -0.135752 -0.205315 0.299697 0.019 Uiso 1 1 calc R . . . .
C5 C -0.3202(4) -0.0752(9) 0.4413(4) 0.0197(11) Uani 1 1 d . . . . .
H5A H -0.309064 -0.224914 0.498314 0.029 Uiso 1 1 calc GR . . . .
H5B H -0.352291 -0.153615 0.367674 0.029 Uiso 1 1 calc GR . . . .
H5C H -0.381598 0.061439 0.468871 0.029 Uiso 1 1 calc GR . . . .
C2 C 0.0135(4) 0.0720(9) 0.3127(4) 0.0183(11) Uani 1 1 d . . . . .
C4 C -0.1916(4) 0.0676(8) 0.4242(4) 0.0138(10) Uani 1 1 d . . . . .
C1 C 0.0884(4) -0.0603(9) 0.2157(4) 0.0222(11) Uani 1 1 d . . . . .
H1A H 0.165489 0.049937 0.202892 0.033 Uiso 1 1 calc GR . . . .
H1B H 0.034753 -0.064734 0.144507 0.033 Uiso 1 1 calc GR . . . .
H1C H 0.112989 -0.250729 0.237506 0.033 Uiso 1 1 calc GR . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0134(5) 0.0145(5) 0.0171(6) -0.0036(5) 0.0047(4) -0.0008(5)
O1 0.0192(18) 0.0147(16) 0.0183(18) -0.0018(14) 0.0044(15) 0.0000(14)
O2 0.0119(17) 0.0159(16) 0.0189(18) -0.0006(14) 0.0053(14) -0.0024(13)
C3 0.017(2) 0.014(2) 0.016(2) -0.002(2) 0.000(2) 0.000(2)
C5 0.015(2) 0.023(3) 0.021(3) 0.001(2) 0.004(2) -0.0019(19)
C2 0.018(2) 0.024(3) 0.013(2) 0.003(2) 0.001(2) 0.003(2)
C4 0.015(2) 0.010(2) 0.016(2) 0.0059(18) -0.005(2) 0.0006(18)
C1 0.019(3) 0.023(3) 0.025(3) 0.002(2) 0.006(2) -0.001(2)

_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 1.984(3) . ?
Cr1 O1 1.984(3) 3_566 ?
Cr1 O2 1.983(3) . ?
Cr1 O2 1.983(3) 3_566 ?
O1 C2 1.271(5) . ?
O2 C4 1.272(5) 3_566 ?
C3 C2 1.406(6) . ?
C3 C4 1.402(6) . ?
C5 C4 1.498(6) . ?
C2 C1 1.501(6) . ?

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 O1 180.0 . 3_566 ?
O2 Cr1 O1 89.65(11) 3_566 3_566 ?
O2 Cr1 O1 89.65(11) . . ?
O2 Cr1 O1 90.35(11) 3_566 . ?
O2 Cr1 O1 90.35(11) . 3_566 ?
O2 Cr1 O2 180.0 . 3_566 ?
C2 O1 Cr1 127.4(3) . . ?
C4 O2 Cr1 127.2(3) 3_566 . ?
C4 C3 C2 125.3(4) . . ?
O1 C2 C3 124.4(4) . . ?
O1 C2 C1 116.4(4) . . ?
C3 C2 C1 119.2(4) . . ?
O2 C4 C3 124.7(4) 3_566 . ?
O2 C4 C5 116.4(4) 3_566 . ?
C3 C4 C5 118.9(4) . . ?

_shelx_res_file                  
;
TITL
    exp_1557_cr(acac)2.res
    created by SHELXL-2018/3 at 08:22:23 on 19-Nov-2019
CELL 0.71073 10.24765 4.70108 11.3501 90 92.1635 90
ZERR 2 0.00126 0.00055 0.00153 0 0.0123 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cr O
UNIT 20 28 2 8

L.S. 10
PLAN  4
SIZE 0.034 0.021 0.116
fmap 2
ACTA
SHEL 10 0.8
REM <olex2.extras>
REM <HklSrc "%./exp_1557_Cr(acac)2.hkl">
REM </olex2.extras>

WGHT    0.020500    0.287700
FVAR       0.92684
CR1   3    0.000000    0.500000    0.500000    10.50000    0.01340    0.01446 =
         0.01707   -0.00356    0.00472   -0.00081
O1    4    0.065694    0.286805    0.363551    11.00000    0.01924    0.01468 =
         0.01827   -0.00180    0.00436   -0.00003
O2    4    0.165677    0.718126    0.510670    11.00000    0.01192    0.01591 =
         0.01886   -0.00060    0.00535   -0.00239
C3    1   -0.108258   -0.042913    0.340307    11.00000    0.01687    0.01400 =
         0.01610   -0.00242   -0.00004   -0.00011
AFIX  43
H3    2   -0.135752   -0.205315    0.299697    11.00000   -1.20000
AFIX   0
C5    1   -0.320181   -0.075204    0.441294    11.00000    0.01514    0.02307 =
         0.02103    0.00065    0.00404   -0.00194
AFIX 137
H5A   2   -0.309064   -0.224914    0.498314    11.00000   -1.50000
H5B   2   -0.352291   -0.153615    0.367674    11.00000   -1.50000
H5C   2   -0.381598    0.061439    0.468871    11.00000   -1.50000
AFIX   0
C2    1    0.013524    0.072041    0.312656    11.00000    0.01796    0.02431 =
         0.01254    0.00309    0.00087    0.00332
C4    1   -0.191572    0.067561    0.424161    11.00000    0.01489    0.00975 =
         0.01625    0.00593   -0.00460    0.00064
C1    1    0.088438   -0.060293    0.215651    11.00000    0.01939    0.02273 =
         0.02472    0.00214    0.00579   -0.00102
AFIX 137
H1A   2    0.165489    0.049937    0.202892    11.00000   -1.50000
H1B   2    0.034753   -0.064734    0.144507    11.00000   -1.50000
H1C   2    0.112989   -0.250729    0.237506    11.00000   -1.50000
AFIX   0
HKLF 4




REM
REM wR2 = 0.1120, GooF = S = 1.073, Restrained GooF = 1.073 for all data
REM R1 = 0.0615 for 751 Fo > 4sig(Fo) and 0.1098 for all 1114 data
REM 72 parameters refined using 0 restraints

END

WGHT      0.0205      0.2878

REM Highest difference peak  0.538,  deepest hole -0.507,  1-sigma level  0.120
Q1    1   0.0247 -0.3156  0.1594  11.00000  0.05    0.54
Q2    1   0.1169  0.1824  0.1559  11.00000  0.05    0.48
Q3    1  -0.0385  0.0074  0.3457  11.00000  0.05    0.42
Q4    1   0.1508 -0.1301  0.2526  11.00000  0.05    0.41
;
_shelx_res_checksum              84110
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.152
_oxdiff_exptl_absorpt_empirical_full_min 0.903
####################################################################### 
# 
# 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_exp_1542_cr(acac)2_dmap
_database_code_depnum_ccdc_archive 'CCDC 1974981'
loop_
_audit_author_name
_audit_author_address
'Morten Gotthold Vinum'
;Department of Chemistry, Technical University of Denmark
Denmark
;
_audit_update_record             
;
2020-01-01 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H34 Cr N4 O4'
_chemical_formula_sum            'C24 H34 Cr N4 O4'
_chemical_formula_weight         494.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr1 O4 N4 C24 H34'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9894(7)
_cell_length_b                   8.5405(8)
_cell_length_c                   9.4779(9)
_cell_angle_alpha                103.054(8)
_cell_angle_beta                 101.710(8)
_cell_angle_gamma                92.188(7)
_cell_volume                     614.49(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1227
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      24.1840
_cell_measurement_theta_min      4.0920
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish black'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             262
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5094
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.427
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -36.00   1.00    5.00    --   10.87 -77.00 -60.00   27
  2  ω     44.00  69.00   1.00    5.00    --   10.87-178.00 150.00   25
  3  ω    -20.00  42.00   1.00    5.00    --   10.87 -99.00  60.00   62
  4  ω    -84.00  11.00   1.00    5.00    --  -11.58 -57.00 150.00   95
  5  ω    -15.00  15.00   1.00    5.00    --  -11.58 -99.00  60.00   30
  6  ω    -39.00  55.00   1.00    5.00    --  -11.58  57.00 -60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0740873000
_diffrn_orient_matrix_UB_12      -0.0551540000
_diffrn_orient_matrix_UB_13      -0.0301156000
_diffrn_orient_matrix_UB_21      -0.0373924000
_diffrn_orient_matrix_UB_22      0.0540887000
_diffrn_orient_matrix_UB_23      -0.0416008000
_diffrn_orient_matrix_UB_31      0.0373864000
_diffrn_orient_matrix_UB_32      -0.0368451000
_diffrn_orient_matrix_UB_33      -0.0596388000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1772
_reflns_number_total             2494
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+0.1594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C6(H6), C10(H10), C3(H3)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.500000 0.000000 1.000000 0.0192(2) Uani 1 2 d S T P . .
O2 O 0.6472(3) 0.1827(2) 0.9906(2) 0.0186(5) Uani 1 1 d . . . . .
O1 O 0.4163(3) 0.1227(3) 1.1675(2) 0.0195(5) Uani 1 1 d . . . . .
N2 N -0.1275(4) 0.2080(3) 0.5841(3) 0.0248(7) Uani 1 1 d . . . . .
N1 N 0.2942(4) 0.0731(3) 0.8614(3) 0.0197(6) Uani 1 1 d . . . . .
C5 C 0.7873(5) 0.4458(4) 1.0481(4) 0.0288(9) Uani 1 1 d . . . . .
H5A H 0.900425 0.417765 1.084618 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.773496 0.552986 1.100520 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.771434 0.441418 0.944068 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.0095(4) 0.1649(4) 0.6740(3) 0.0193(7) Uani 1 1 d . . . . .
C7 C -0.0063(5) 0.1120(4) 0.8024(3) 0.0239(8) Uani 1 1 d . . . . .
H7 H -0.112843 0.104932 0.827011 0.029 Uiso 1 1 calc R . . . .
C11 C -0.2999(5) 0.1783(4) 0.6044(4) 0.0286(9) Uani 1 1 d . . . . .
H11A H -0.315517 0.070648 0.616983 0.043 Uiso 1 1 calc GR . . . .
H11B H -0.381564 0.190175 0.518790 0.043 Uiso 1 1 calc GR . . . .
H11C H -0.316743 0.254291 0.690776 0.043 Uiso 1 1 calc GR . . . .
C12 C -0.1038(5) 0.2687(4) 0.4560(3) 0.0316(9) Uani 1 1 d . . . . .
H12A H -0.013937 0.355060 0.487540 0.047 Uiso 1 1 calc GR . . . .
H12B H -0.208637 0.307746 0.413253 0.047 Uiso 1 1 calc GR . . . .
H12C H -0.073333 0.183100 0.383448 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.1751(5) 0.1700(4) 0.6466(3) 0.0233(8) Uani 1 1 d . . . . .
H9 H 0.195006 0.205440 0.565087 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4408(4) 0.2791(4) 1.2164(3) 0.0197(8) Uani 1 1 d . . . . .
C6 C 0.1343(4) 0.0717(4) 0.8896(3) 0.0230(8) Uani 1 1 d . . . . .
H6 H 0.119964 0.040850 0.974765 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3086(4) 0.1227(4) 0.7399(3) 0.0201(7) Uani 1 1 d . . . . .
H10 H 0.416273 0.125477 0.716961 0.024 Uiso 1 1 calc R . . . .
C3 C 0.5554(5) 0.3776(4) 1.1759(3) 0.0212(8) Uani 1 1 d . . . . .
H3 H 0.566402 0.486855 1.222545 0.025 Uiso 1 1 calc R . . . .
C1 C 0.3313(5) 0.3491(4) 1.3235(4) 0.0303(9) Uani 1 1 d . . . . .
H1A H 0.212408 0.329264 1.273964 0.045 Uiso 1 1 calc GR . . . .
H1B H 0.360930 0.463273 1.358778 0.045 Uiso 1 1 calc GR . . . .
H1C H 0.350780 0.299250 1.405937 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.6564(4) 0.3287(4) 1.0716(3) 0.0204(8) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0170(5) 0.0175(4) 0.0246(4) 0.0043(3) 0.0090(3) -0.0005(3)
O2 0.0176(14) 0.0182(12) 0.0211(11) 0.0053(9) 0.0066(9) -0.0016(10)
O1 0.0151(14) 0.0233(13) 0.0216(11) 0.0054(9) 0.0075(10) -0.0008(10)
N2 0.0203(18) 0.0276(17) 0.0292(15) 0.0100(12) 0.0075(13) 0.0035(14)
N1 0.0180(17) 0.0170(15) 0.0257(14) 0.0027(11) 0.0117(12) -0.0011(12)
C5 0.030(2) 0.022(2) 0.035(2) 0.0060(14) 0.0117(17) -0.0049(17)
C8 0.016(2) 0.0161(17) 0.0240(17) 0.0008(13) 0.0056(14) -0.0017(14)
C7 0.017(2) 0.029(2) 0.0279(18) 0.0057(14) 0.0128(15) -0.0008(16)
C11 0.021(2) 0.032(2) 0.0330(19) 0.0080(15) 0.0042(16) 0.0024(17)
C12 0.034(3) 0.035(2) 0.0293(19) 0.0141(15) 0.0073(17) 0.0049(18)
C9 0.027(2) 0.0234(19) 0.0216(17) 0.0057(13) 0.0112(15) -0.0034(16)
C2 0.020(2) 0.0186(19) 0.0209(17) 0.0055(13) 0.0044(14) 0.0016(15)
C6 0.021(2) 0.028(2) 0.0255(18) 0.0097(14) 0.0130(15) -0.0006(16)
C10 0.017(2) 0.0202(18) 0.0238(17) 0.0017(13) 0.0102(14) -0.0018(15)
C3 0.026(2) 0.0147(17) 0.0232(17) 0.0026(13) 0.0080(15) 0.0010(15)
C1 0.036(3) 0.023(2) 0.037(2) 0.0058(15) 0.0184(18) 0.0058(18)
C4 0.018(2) 0.0207(19) 0.0227(17) 0.0092(13) 0.0014(14) -0.0003(15)

_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 1.947(2) 2_657 ?
Cr1 O2 1.947(2) . ?
Cr1 O1 1.949(2) 2_657 ?
Cr1 O1 1.949(2) . ?
Cr1 N1 2.096(3) . ?
Cr1 N1 2.096(3) 2_657 ?
O2 C4 1.299(4) . ?
O1 C2 1.305(4) . ?
N2 C8 1.361(4) . ?
N2 C11 1.450(4) . ?
N2 C12 1.465(4) . ?
N1 C6 1.357(4) . ?
N1 C10 1.338(4) . ?
C5 C4 1.502(5) . ?
C8 C7 1.417(4) . ?
C8 C9 1.401(5) . ?
C7 C6 1.358(5) . ?
C9 C10 1.376(5) . ?
C2 C3 1.387(4) . ?
C2 C1 1.511(4) . ?
C3 C4 1.402(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cr1 O2 180.0 2_657 . ?
O2 Cr1 O1 93.49(9) . . ?
O2 Cr1 O1 86.51(9) . 2_657 ?
O2 Cr1 O1 86.51(9) 2_657 . ?
O2 Cr1 O1 93.49(9) 2_657 2_657 ?
O2 Cr1 N1 89.80(9) . 2_657 ?
O2 Cr1 N1 90.20(9) . . ?
O2 Cr1 N1 89.80(9) 2_657 . ?
O2 Cr1 N1 90.20(9) 2_657 2_657 ?
O1 Cr1 O1 180.0 . 2_657 ?
O1 Cr1 N1 87.35(9) 2_657 2_657 ?
O1 Cr1 N1 92.65(9) 2_657 . ?
O1 Cr1 N1 87.35(9) . . ?
O1 Cr1 N1 92.65(9) . 2_657 ?
N1 Cr1 N1 180.0 2_657 . ?
C4 O2 Cr1 125.7(2) . . ?
C2 O1 Cr1 124.5(2) . . ?
C8 N2 C11 120.4(3) . . ?
C8 N2 C12 120.1(3) . . ?
C11 N2 C12 119.2(3) . . ?
C6 N1 Cr1 121.3(2) . . ?
C10 N1 Cr1 123.5(2) . . ?
C10 N1 C6 115.2(3) . . ?
N2 C8 C7 122.0(3) . . ?
N2 C8 C9 122.6(3) . . ?
C9 C8 C7 115.4(3) . . ?
C6 C7 C8 119.9(3) . . ?
C10 C9 C8 120.2(3) . . ?
O1 C2 C3 124.7(3) . . ?
O1 C2 C1 114.3(3) . . ?
C3 C2 C1 121.0(3) . . ?
N1 C6 C7 124.7(3) . . ?
N1 C10 C9 124.5(3) . . ?
C2 C3 C4 126.4(3) . . ?
O2 C4 C5 115.1(3) . . ?
O2 C4 C3 124.0(3) . . ?
C3 C4 C5 120.9(3) . . ?

_shelx_res_file                  
;
TITL
    exp_1542_cr(acac)2_dmap.res
    created by SHELXL-2018/3 at 10:07:57 on 14-Nov-2019
CELL 0.71073 7.98937 8.54053 9.47786 103.0538 101.7099 92.1881
ZERR 1 0.00071 0.0008 0.00085 0.0078 0.0075 0.0074
LATT 1
SFAC C H N O Cr
UNIT 24 34 4 4 1

L.S. 10
PLAN  20
SIZE 0.251 0.213 0.131
fmap 2
acta
SHEL 10 0.8
OMIT 0 3 0
REM <olex2.extras>
REM <HklSrc "%./exp_1542_Cr(acac)2_DMAP.hkl">
REM </olex2.extras>

WGHT    0.033300    0.159400
FVAR       4.03211
CR1   5    0.500000    0.000000    1.000000    10.50000    0.01703    0.01748 =
         0.02460    0.00431    0.00897   -0.00046
O2    4    0.647243    0.182683    0.990565    11.00000    0.01762    0.01820 =
         0.02109    0.00531    0.00660   -0.00165
O1    4    0.416258    0.122664    1.167466    11.00000    0.01511    0.02326 =
         0.02158    0.00543    0.00750   -0.00077
N2    3   -0.127483    0.207998    0.584090    11.00000    0.02028    0.02764 =
         0.02917    0.00997    0.00752    0.00347
N1    3    0.294150    0.073051    0.861374    11.00000    0.01803    0.01704 =
         0.02571    0.00269    0.01168   -0.00109
C5    1    0.787254    0.445789    1.048078    11.00000    0.02981    0.02237 =
         0.03528    0.00599    0.01167   -0.00487
AFIX 137
H5A   2    0.900425    0.417765    1.084618    11.00000   -1.50000
H5B   2    0.773496    0.552986    1.100520    11.00000   -1.50000
H5C   2    0.771434    0.441418    0.944068    11.00000   -1.50000
AFIX   0
C8    1    0.009467    0.164881    0.673978    11.00000    0.01607    0.01608 =
         0.02400    0.00083    0.00557   -0.00165
C7    1   -0.006331    0.111997    0.802437    11.00000    0.01724    0.02919 =
         0.02790    0.00569    0.01276   -0.00081
AFIX  43
H7    2   -0.112843    0.104932    0.827011    11.00000   -1.20000
AFIX   0
C11   1   -0.299884    0.178268    0.604372    11.00000    0.02059    0.03175 =
         0.03301    0.00803    0.00416    0.00237
AFIX 137
H11A  2   -0.315517    0.070648    0.616983    11.00000   -1.50000
H11B  2   -0.381564    0.190175    0.518790    11.00000   -1.50000
H11C  2   -0.316743    0.254291    0.690776    11.00000   -1.50000
AFIX   0
C12   1   -0.103806    0.268711    0.456042    11.00000    0.03443    0.03451 =
         0.02930    0.01408    0.00726    0.00485
AFIX 137
H12A  2   -0.013937    0.355060    0.487540    11.00000   -1.50000
H12B  2   -0.208637    0.307746    0.413253    11.00000   -1.50000
H12C  2   -0.073333    0.183100    0.383448    11.00000   -1.50000
AFIX   0
C9    1    0.175131    0.170001    0.646567    11.00000    0.02710    0.02342 =
         0.02163    0.00571    0.01124   -0.00344
AFIX  43
H9    2    0.195006    0.205440    0.565087    11.00000   -1.20000
AFIX   0
C2    1    0.440822    0.279134    1.216363    11.00000    0.02010    0.01856 =
         0.02088    0.00553    0.00442    0.00158
C6    1    0.134263    0.071654    0.889599    11.00000    0.02050    0.02791 =
         0.02547    0.00972    0.01298   -0.00065
AFIX  43
H6    2    0.119964    0.040850    0.974765    11.00000   -1.20000
AFIX   0
C10   1    0.308585    0.122711    0.739921    11.00000    0.01676    0.02020 =
         0.02379    0.00169    0.01016   -0.00184
AFIX  43
H10   2    0.416273    0.125477    0.716961    11.00000   -1.20000
AFIX   0
C3    1    0.555435    0.377636    1.175915    11.00000    0.02583    0.01475 =
         0.02323    0.00264    0.00804    0.00105
AFIX  43
H3    2    0.566402    0.486855    1.222545    11.00000   -1.20000
AFIX   0
C1    1    0.331252    0.349106    1.323524    11.00000    0.03558    0.02288 =
         0.03669    0.00579    0.01844    0.00582
AFIX 137
H1A   2    0.212408    0.329264    1.273964    11.00000   -1.50000
H1B   2    0.360930    0.463273    1.358778    11.00000   -1.50000
H1C   2    0.350780    0.299250    1.405937    11.00000   -1.50000
AFIX   0
C4    1    0.656423    0.328717    1.071597    11.00000    0.01833    0.02070 =
         0.02274    0.00925    0.00142   -0.00025
HKLF 4




REM
REM wR2 = 0.1252, GooF = S = 1.091, Restrained GooF = 1.091 for all data
REM R1 = 0.0600 for 1772 Fo > 4sig(Fo) and 0.0983 for all 2494 data
REM 155 parameters refined using 0 restraints

END

WGHT      0.0333      0.1600

REM Highest difference peak  0.354,  deepest hole -0.391,  1-sigma level  0.086
Q1    1   0.8504  0.3137  0.9428  11.00000  0.05    0.35
Q2    1   0.4772  0.1822  1.2175  11.00000  0.05    0.34
Q3    1   0.8750  0.5371  1.1447  11.00000  0.05    0.34
Q4    1  -0.3672  0.2864  0.4573  11.00000  0.05    0.33
Q5    1   0.6361  0.3249  1.1607  11.00000  0.05    0.33
Q6    1   0.3828  0.1231  1.0811  11.00000  0.05    0.31
Q7    1   0.1253  0.1962  1.2967  11.00000  0.05    0.30
Q8    1   0.6809  0.1464  1.0867  11.00000  0.05    0.29
Q9    1  -0.4723  0.3586  0.6606  11.00000  0.05    0.29
Q10   1  -0.0705  0.1587  0.6259  11.00000  0.05    0.29
Q11   1   0.2348  0.4275  1.2527  11.00000  0.05    0.29
Q12   1  -0.1017  0.2981  0.6618  11.00000  0.05    0.29
Q13   1   0.8548  0.4214  0.9511  11.00000  0.05    0.29
Q14   1   0.4164  0.3952  1.4206  11.00000  0.05    0.28
Q15   1  -0.2007  0.1349  0.5612  11.00000  0.05    0.28
Q16   1   0.5571  0.3015  1.2569  11.00000  0.05    0.28
Q17   1   0.4030  0.0111  0.9052  11.00000  0.05    0.27
Q18   1  -0.2752  0.0583  0.8318  11.00000  0.05    0.27
Q19   1   0.5273  0.1147  1.1187  11.00000  0.05    0.27
Q20   1  -0.3455  0.4191  0.4579  11.00000  0.05    0.26
;
_shelx_res_checksum              73565
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.532
_oxdiff_exptl_absorpt_empirical_full_min 0.730
####################################################################### 
# 
# 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_exp_1559_cr(acac)2(f3c-py)2_mgv
_database_code_depnum_ccdc_archive 'CCDC 1974982'
loop_
_audit_author_name
_audit_author_address
'Morten Gotthold Vinum'
;Department of Chemistry, Technical University of Denmark
Denmark
;
_audit_update_record             
;
2020-01-01 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 Cr F6 N2 O4'
_chemical_formula_sum            'C22 H22 Cr F6 N2 O4'
_chemical_formula_weight         544.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr1 O4 N2 F6 C22 H22'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9399(10)
_cell_length_b                   9.5252(9)
_cell_length_c                   12.1430(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.290(8)
_cell_angle_gamma                90
_cell_volume                     1146.47(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1532
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      25.5710
_cell_measurement_theta_min      3.8130
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5379
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  32.00   1.00   15.00    --   10.87   0.00 -60.00  100
  2  ω    -20.00  37.00   1.00   15.00    --   10.87 -57.00  60.00   57
  3  ω     -7.00  24.00   1.00   15.00    --  -11.58 -99.00 150.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0679255000
_diffrn_orient_matrix_UB_12      -0.0232514000
_diffrn_orient_matrix_UB_13      0.0061287000
_diffrn_orient_matrix_UB_21      0.0211238000
_diffrn_orient_matrix_UB_22      0.0688721000
_diffrn_orient_matrix_UB_23      0.0152506000
_diffrn_orient_matrix_UB_31      -0.0076018000
_diffrn_orient_matrix_UB_32      -0.0162146000
_diffrn_orient_matrix_UB_33      0.0562278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1776
_reflns_number_total             2477
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+2.7024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C7(H7), C10(H10)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.000000 0.000000 0.000000 0.0126(2) Uani 1 2 d S T P . .
O2 O 0.0096(2) 0.1866(3) 0.06664(18) 0.0155(6) Uani 1 1 d . . . . .
O1 O 0.1511(2) 0.0456(3) -0.08831(19) 0.0158(6) Uani 1 1 d . . . . .
N1 N -0.1349(3) 0.0739(3) -0.1250(2) 0.0144(7) Uani 1 1 d . . . . .
C3 C 0.1934(4) 0.2788(4) -0.0244(3) 0.0173(8) Uani 1 1 d . . . . .
H3 H 0.248085 0.359455 -0.032215 0.021 Uiso 1 1 calc R . . . .
C2 C 0.2204(4) 0.1604(4) -0.0872(3) 0.0167(8) Uani 1 1 d . . . . .
C6 C -0.1173(4) 0.1988(4) -0.1758(3) 0.0167(8) Uani 1 1 d . . . . .
H6 H -0.043387 0.255997 -0.149688 0.020 Uiso 1 1 calc R . . . .
C8 C -0.3105(4) 0.1654(4) -0.3002(3) 0.0176(8) Uani 1 1 d . . . . .
C9 C -0.3328(4) 0.0390(4) -0.2476(3) 0.0196(9) Uani 1 1 d . . . . .
H9 H -0.407415 -0.018629 -0.271197 0.023 Uiso 1 1 calc R . . . .
C4 C 0.0910(4) 0.2872(4) 0.0494(3) 0.0160(8) Uani 1 1 d . . . . .
C7 C -0.2016(4) 0.2472(4) -0.2639(3) 0.0166(8) Uani 1 1 d . . . . .
H7 H -0.184693 0.334302 -0.298332 0.020 Uiso 1 1 calc R . . . .
C1 C 0.3392(4) 0.1608(5) -0.1575(3) 0.0258(10) Uani 1 1 d . . . . .
H1A H 0.403625 0.088273 -0.131166 0.039 Uiso 1 1 calc GR . . . .
H1B H 0.383207 0.252918 -0.152690 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.307816 0.141623 -0.234507 0.039 Uiso 1 1 calc GR . . . .
C11 C -0.4003(4) 0.2096(5) -0.3989(3) 0.0237(9) Uani 1 1 d . . . . .
C5 C 0.0733(4) 0.4198(4) 0.1140(3) 0.0221(9) Uani 1 1 d . . . . .
H5A H -0.020397 0.451838 0.102418 0.033 Uiso 1 1 calc GR . . . .
H5B H 0.133725 0.492557 0.089023 0.033 Uiso 1 1 calc GR . . . .
H5C H 0.094976 0.401489 0.192788 0.033 Uiso 1 1 calc GR . . . .
C10 C -0.2444(4) -0.0010(4) -0.1605(3) 0.0170(8) Uani 1 1 d . . . . .
H10 H -0.261684 -0.086285 -0.123533 0.020 Uiso 1 1 calc R . . . .
F1 F -0.4999(3) 0.1211(4) -0.4221(3) 0.0653(11) Uani 1 1 d . . . . .
F2 F -0.4614(4) 0.3294(4) -0.3826(3) 0.0825(14) Uani 1 1 d . . . . .
F3 F -0.3381(3) 0.2217(6) -0.4870(2) 0.0975(18) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0133(4) 0.0114(4) 0.0129(4) -0.0003(4) -0.0001(3) -0.0008(4)
O2 0.0171(13) 0.0148(14) 0.0143(12) -0.0004(11) -0.0007(10) -0.0004(12)
O1 0.0163(13) 0.0160(14) 0.0152(12) 0.0003(11) 0.0021(10) -0.0003(12)
N1 0.0146(16) 0.0144(17) 0.0143(14) -0.0025(13) 0.0025(12) 0.0024(14)
C3 0.0192(19) 0.0115(19) 0.0207(18) 0.0029(16) -0.0011(15) -0.0056(17)
C2 0.0131(18) 0.020(2) 0.0165(17) 0.0041(16) -0.0028(14) -0.0012(17)
C6 0.0180(19) 0.016(2) 0.0165(17) -0.0019(15) 0.0034(14) -0.0020(17)
C8 0.0162(19) 0.020(2) 0.0166(17) -0.0013(16) 0.0034(14) -0.0004(17)
C9 0.0152(19) 0.020(2) 0.0230(19) -0.0040(16) -0.0003(15) 0.0006(17)
C4 0.020(2) 0.0110(19) 0.0153(17) 0.0026(15) -0.0075(14) -0.0015(17)
C7 0.0179(19) 0.016(2) 0.0160(17) 0.0065(16) 0.0047(14) 0.0010(17)
C1 0.019(2) 0.028(2) 0.031(2) -0.0001(19) 0.0103(17) -0.0015(19)
C11 0.020(2) 0.026(2) 0.025(2) -0.0037(18) -0.0047(16) 0.0024(19)
C5 0.026(2) 0.018(2) 0.0218(19) 0.0005(17) 0.0004(16) -0.0029(18)
C10 0.0176(18) 0.0166(19) 0.0170(17) -0.0008(16) 0.0027(14) -0.0031(17)
F1 0.063(2) 0.056(2) 0.069(2) 0.0236(17) -0.0479(17) -0.0262(19)
F2 0.112(3) 0.045(2) 0.079(2) -0.0212(19) -0.063(2) 0.046(2)
F3 0.0348(18) 0.229(6) 0.0286(15) 0.052(2) 0.0001(13) 0.015(3)

_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 1.952(3) . ?
Cr1 O2 1.952(3) 3 ?
Cr1 O1 1.958(2) . ?
Cr1 O1 1.958(2) 3 ?
Cr1 N1 2.072(3) . ?
Cr1 N1 2.072(3) 3 ?
O2 C4 1.282(4) . ?
O1 C2 1.292(5) . ?
N1 C6 1.357(5) . ?
N1 C10 1.345(5) . ?
C3 C2 1.398(5) . ?
C3 C4 1.408(5) . ?
C2 C1 1.508(5) . ?
C6 C7 1.387(5) . ?
C8 C9 1.388(6) . ?
C8 C7 1.378(5) . ?
C8 C11 1.500(5) . ?
C9 C10 1.377(5) . ?
C4 C5 1.504(5) . ?
C11 F1 1.315(5) . ?
C11 F2 1.315(5) . ?
C11 F3 1.281(5) . ?

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 O2 180.0 . 3 ?
O2 Cr1 O1 90.53(10) 3 3 ?
O2 Cr1 O1 89.47(10) 3 . ?
O2 Cr1 O1 89.47(10) . 3 ?
O2 Cr1 O1 90.53(10) . . ?
O2 Cr1 N1 90.18(11) 3 3 ?
O2 Cr1 N1 89.82(11) 3 . ?
O2 Cr1 N1 90.18(11) . . ?
O2 Cr1 N1 89.82(11) . 3 ?
O1 Cr1 O1 180.0 3 . ?
O1 Cr1 N1 89.76(11) . 3 ?
O1 Cr1 N1 90.24(11) . . ?
O1 Cr1 N1 89.76(11) 3 . ?
O1 Cr1 N1 90.24(11) 3 3 ?
N1 Cr1 N1 180.0 3 . ?
C4 O2 Cr1 128.7(2) . . ?
C2 O1 Cr1 127.7(2) . . ?
C6 N1 Cr1 122.2(3) . . ?
C10 N1 Cr1 121.2(3) . . ?
C10 N1 C6 116.6(3) . . ?
C2 C3 C4 124.8(4) . . ?
O1 C2 C3 124.4(3) . . ?
O1 C2 C1 115.8(3) . . ?
C3 C2 C1 119.8(4) . . ?
N1 C6 C7 123.4(4) . . ?
C9 C8 C11 120.3(4) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 C11 120.2(4) . . ?
C10 C9 C8 118.6(4) . . ?
O2 C4 C3 123.8(3) . . ?
O2 C4 C5 116.3(3) . . ?
C3 C4 C5 119.9(3) . . ?
C8 C7 C6 118.2(4) . . ?
F1 C11 C8 112.6(4) . . ?
F2 C11 C8 112.2(3) . . ?
F2 C11 F1 103.8(4) . . ?
F3 C11 C8 113.4(3) . . ?
F3 C11 F1 106.3(4) . . ?
F3 C11 F2 107.8(4) . . ?
N1 C10 C9 123.6(4) . . ?

_shelx_res_file                  
;
TITL exp_1559_Cr(acac)2(F3C-py)2_MGV in P21/c #14
    exp_1559_cr(acac)2(f3c-py)2_mgv.res
    created by SHELXL-2018/3 at 12:51:13 on 21-Nov-2019
REM reset to P21/c #14
CELL 0.71073 9.9399 9.5252 12.14301 90 94.2903 90
ZERR 2 0.00098 0.00093 0.00096 0 0.0079 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O F Cr
UNIT 44 44 4 8 12 2

L.S. 13
PLAN  10
SIZE 0.172 0.143 0.094
TEMP -153.1(10)
BOND
fmap 2 53
acta
SHEL 30 0.78
OMIT -4 2 8
OMIT 6 3 6
OMIT 0 0 6
REM <olex2.extras>
REM <HklSrc "%./exp_1559_Cr(acac)2(F3C-py)2_MGV.hkl">
REM </olex2.extras>

WGHT    0.034100    2.702400
FVAR       1.78415
CR1   6    0.000000    0.000000    0.000000    10.50000    0.01328    0.01143 =
         0.01295   -0.00025   -0.00012   -0.00081
O2    4    0.009628    0.186592    0.066636    11.00000    0.01710    0.01481 =
         0.01430   -0.00045   -0.00068   -0.00042
O1    4    0.151053    0.045592   -0.088308    11.00000    0.01630    0.01595 =
         0.01515    0.00033    0.00208   -0.00029
N1    3   -0.134907    0.073936   -0.125001    11.00000    0.01464    0.01439 =
         0.01431   -0.00246    0.00255    0.00239
C3    1    0.193380    0.278800   -0.024434    11.00000    0.01921    0.01153 =
         0.02065    0.00291   -0.00107   -0.00559
AFIX  43
H3    2    0.248085    0.359455   -0.032215    11.00000   -1.20000
AFIX   0
C2    1    0.220377    0.160438   -0.087165    11.00000    0.01311    0.02007 =
         0.01646    0.00414   -0.00278   -0.00121
C6    1   -0.117286    0.198761   -0.175803    11.00000    0.01795    0.01602 =
         0.01646   -0.00192    0.00341   -0.00203
AFIX  43
H6    2   -0.043387    0.255997   -0.149688    11.00000   -1.20000
AFIX   0
C8    1   -0.310481    0.165441   -0.300163    11.00000    0.01624    0.02010 =
         0.01664   -0.00126    0.00337   -0.00036
C9    1   -0.332763    0.039023   -0.247594    11.00000    0.01517    0.02029 =
         0.02299   -0.00400   -0.00032    0.00064
AFIX  43
H9    2   -0.407415   -0.018629   -0.271197    11.00000   -1.20000
AFIX   0
C4    1    0.091034    0.287233    0.049445    11.00000    0.02030    0.01099 =
         0.01528    0.00264   -0.00745   -0.00145
C7    1   -0.201581    0.247155   -0.263905    11.00000    0.01794    0.01630 =
         0.01604    0.00648    0.00473    0.00097
AFIX  43
H7    2   -0.184693    0.334302   -0.298332    11.00000   -1.20000
AFIX   0
C1    1    0.339159    0.160849   -0.157546    11.00000    0.01936    0.02805 =
         0.03129   -0.00008    0.01033   -0.00151
AFIX 137
H1A   2    0.403625    0.088273   -0.131166    11.00000   -1.50000
H1B   2    0.383207    0.252918   -0.152690    11.00000   -1.50000
H1C   2    0.307816    0.141623   -0.234507    11.00000   -1.50000
AFIX   0
C11   1   -0.400270    0.209612   -0.398867    11.00000    0.01988    0.02558 =
         0.02471   -0.00371   -0.00469    0.00237
C5    1    0.073289    0.419830    0.114046    11.00000    0.02615    0.01812 =
         0.02184    0.00052    0.00039   -0.00286
AFIX 137
H5A   2   -0.020397    0.451838    0.102418    11.00000   -1.50000
H5B   2    0.133725    0.492557    0.089023    11.00000   -1.50000
H5C   2    0.094976    0.401489    0.192788    11.00000   -1.50000
AFIX   0
C10   1   -0.244399   -0.001030   -0.160541    11.00000    0.01764    0.01655 =
         0.01700   -0.00083    0.00273   -0.00313
AFIX  43
H10   2   -0.261684   -0.086285   -0.123533    11.00000   -1.20000
AFIX   0
F1    5   -0.499933    0.121068   -0.422097    11.00000    0.06280    0.05621 =
         0.06882    0.02360   -0.04788   -0.02620
F2    5   -0.461424    0.329377   -0.382579    11.00000    0.11202    0.04536 =
         0.07937   -0.02116   -0.06340    0.04648
F3    5   -0.338116    0.221656   -0.487033    11.00000    0.03481    0.22864 =
         0.02859    0.05200    0.00009    0.01516
HKLF 4




REM  exp_1559_Cr(acac)2(F3C-py)2_MGV in P21/c #14
REM wR2 = 0.1433, GooF = S = 1.046, Restrained GooF = 1.046 for all data
REM R1 = 0.0631 for 1776 Fo > 4sig(Fo) and 0.0943 for all 2477 data
REM 162 parameters refined using 0 restraints

END

WGHT      0.0341      2.7024

REM Highest difference peak  0.742,  deepest hole -0.550,  1-sigma level  0.101
Q1    1   0.0043 -0.0018 -0.1230  11.00000  0.05    0.74
Q2    1  -0.3847  0.3356 -0.4285  11.00000  0.05    0.65
Q3    1  -0.5340  0.2211 -0.3890  11.00000  0.05    0.58
Q4    1  -0.4265  0.1225 -0.4685  11.00000  0.05    0.47
Q5    1  -0.0026  0.4956  0.2574  11.00000  0.05    0.43
Q6    1   0.0163  0.1790  0.1803  11.00000  0.05    0.41
Q7    1  -0.0194  0.1874 -0.0705  11.00000  0.05    0.39
Q8    1   0.3400  0.0747 -0.1942  11.00000  0.05    0.39
Q9    1   0.1954  0.2404 -0.2400  11.00000  0.05    0.37
Q10   1   0.3053  0.2270 -0.2170  11.00000  0.05    0.37
;
_shelx_res_checksum              3224
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.078
_oxdiff_exptl_absorpt_empirical_full_min 0.931
