data_191125a
_audit_creation_date               2019-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number             2013-4
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety           'C20 H19 Fe N O3, C H2 Cl2'
_chemical_formula_sum              'C21 H21 Cl2 Fe N O3'
_chemical_formula_weight           462.14
_chemical_absolute_configuration   syn
_chemical_melting_point            ?
_chemical_oxdiff_formula           FeCO
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe' 'Fe' -1.1336 3.1974
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 '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        'orthorhombic'
_space_group_IT_number             20
_space_group_name_H-M_alt          'C 2 2 21'
_space_group_name_Hall             'C 2c 2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-x, y, -z+1/2'
 'x, -y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     9.6818(2)
_cell_length_b                     15.8107(3)
_cell_length_c                     26.3785(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4037.92(13)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      4131
_cell_measurement_temperature      172.99(10)
_cell_measurement_theta_max        75.5480
_cell_measurement_theta_min        3.2880
_shelx_estimated_absorpt_T_max     0.782
_shelx_estimated_absorpt_T_min     0.673
_exptl_absorpt_coefficient_mu      8.612
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.70280
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.520
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1904
_exptl_crystal_preparation         ?
_exptl_crystal_recrystallization_method  ?
_exptl_crystal_size_max            0.05
_exptl_crystal_size_mid            0.04
_exptl_crystal_size_min            0.03
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0371
_diffrn_reflns_av_unetI/netI       0.0455
_diffrn_reflns_Laue_measured_fraction_full  0.975
_diffrn_reflns_Laue_measured_fraction_max  0.987
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -6
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         31
_diffrn_reflns_limit_l_min         -31
_diffrn_reflns_number              6556
_diffrn_reflns_point_group_measured_fraction_full  0.911
_diffrn_reflns_point_group_measured_fraction_max  0.922
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           67.050
_diffrn_reflns_theta_min           5.596
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        172.99(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.975
_diffrn_measured_fraction_theta_max  0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -59.00  20.00   1.00    2.50    --  -48.45  80.00 134.00   79
  2  ω   -120.00 -80.00   1.00    2.50    --  -48.45-125.00-180.00   40
  3  ω   -154.00 -71.00   1.00   15.50    --  -86.25 -75.00-105.00   83
  4  ω     91.00 124.00   1.00   15.50    --  106.49 -67.00 126.00   33
  5  ω     35.00  76.00   1.00   15.50    --  106.49 -67.00 126.00   41
  6  ω     32.00 118.00   1.00   15.50    --  106.49 -19.00   0.00   86
  7  ω     83.00 178.00   1.00   15.50    --  106.49  80.00 134.00   95
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_measurement_specimen_support  'Mitegen 50um'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.1184845000
_diffrn_orient_matrix_UB_12        -0.0251519000
_diffrn_orient_matrix_UB_13        0.0359299000
_diffrn_orient_matrix_UB_21        0.0273425000
_diffrn_orient_matrix_UB_22        -0.0795254000
_diffrn_orient_matrix_UB_23        -0.0322434000
_diffrn_orient_matrix_UB_31        0.1026098000
_diffrn_orient_matrix_UB_32        0.0503726000
_diffrn_orient_matrix_UB_33        -0.0328715000
_diffrn_radiation_collimation      0.3
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_current             24.0
_diffrn_source_power               1.2
_diffrn_source_target              Mo
_diffrn_source_type                'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.663
_reflns_Friedel_fraction_full      0.828
_reflns_Friedel_fraction_max       0.838
_reflns_number_gt                  3085
_reflns_number_total               3328
_reflns_odcompleteness_completeness  98.73
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.40.25a (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      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.444
_refine_diff_density_min           -0.942
_refine_diff_density_rms           0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 1154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack     0.005(4)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.142
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       254
_refine_ls_number_reflns           3328
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0632
_refine_ls_R_factor_gt             0.0569
_refine_ls_restrained_S_all        1.142
_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)+(0.1046P)²+10.7363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1594
_refine_ls_wR_factor_ref           0.1754
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3A), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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
 Fe1 Fe 0.83104(11) 0.43694(8) 0.37566(4) 0.0318(4) Uani 1 1 d . . . . .
 O1 O 0.6850(5) 0.3010(3) 0.48222(19) 0.0326(11) Uani 1 1 d . . . . .
 O2 O 0.4239(5) 0.4321(3) 0.56357(17) 0.0308(11) Uani 1 1 d . . . . .
 O3 O 0.3118(6) 0.3128(3) 0.5684(2) 0.0378(12) Uani 1 1 d . . . . .
 H3 H 0.2816 0.2768 0.5489 0.057 Uiso 1 1 calc GR . . . .
 N1 N 0.5259(5) 0.4016(3) 0.4683(2) 0.0221(11) Uani 1 1 d . . . . .
 H1 H 0.5089 0.4522 0.4582 0.026 Uiso 1 1 calc R . . . .
 C1 C 0.6563(7) 0.3738(4) 0.4665(2) 0.0229(13) Uani 1 1 d . . . . .
 C2 C 0.2793(7) 0.3706(4) 0.4572(3) 0.0266(14) Uani 1 1 d . . . . .
 H2A H 0.2015 0.3461 0.4751 0.032 Uiso 1 1 calc R . . . .
 H2B H 0.2662 0.4314 0.4564 0.032 Uiso 1 1 calc R . . . .
 C3 C 0.7452(7) 0.5160(4) 0.4279(3) 0.0293(15) Uani 1 1 d . . . . .
 H3A H 0.6622 0.5451 0.4245 0.035 Uiso 1 1 calc R . . . .
 C4 C 0.4122(7) 0.3507(4) 0.4865(3) 0.0232(13) Uani 1 1 d . . . . .
 H4 H 0.4351 0.2907 0.4822 0.028 Uiso 1 1 calc R . . . .
 C5 C 0.3859(7) 0.3684(4) 0.5427(3) 0.0241(13) Uani 1 1 d . . . . .
 C6 C 0.7627(7) 0.4320(5) 0.4482(2) 0.0266(13) Uani 1 1 d . . . . .
 C7 C 0.2803(7) 0.3378(5) 0.4039(3) 0.0323(16) Uani 1 1 d . . . . .
 C8 C 0.8792(8) 0.5465(5) 0.4141(3) 0.0352(17) Uani 1 1 d . . . . .
 H8 H 0.8990 0.5994 0.4006 0.042 Uiso 1 1 calc R . . . .
 C9 C 0.9085(8) 0.4125(5) 0.4461(3) 0.0333(16) Uani 1 1 d . . . . .
 H9 H 0.9501 0.3626 0.4569 0.040 Uiso 1 1 calc R . . . .
 C10 C 0.9756(8) 0.4822(6) 0.4247(3) 0.0379(18) Uani 1 1 d . . . . .
 H10 H 1.0700 0.4856 0.4184 0.045 Uiso 1 1 calc R . . . .
 C11 C 0.7042(10) 0.4391(8) 0.3139(3) 0.055(2) Uani 1 1 d . . . . .
 H11 H 0.6247 0.4715 0.3103 0.066 Uiso 1 1 calc R . . . .
 C12 C 0.2188(11) 0.2601(5) 0.3924(3) 0.047(2) Uani 1 1 d . . . . .
 H12 H 0.1778 0.2283 0.4180 0.057 Uiso 1 1 calc R . . . .
 C13 C 0.3348(11) 0.3539(8) 0.3152(3) 0.060(3) Uani 1 1 d . . . . .
 H13 H 0.3742 0.3856 0.2892 0.072 Uiso 1 1 calc R . . . .
 C14 C 0.3365(10) 0.3842(6) 0.3639(3) 0.0456(19) Uani 1 1 d . . . . .
 H14 H 0.3758 0.4368 0.3705 0.055 Uiso 1 1 calc R . . . .
 C15 C 0.8513(13) 0.3298(7) 0.3328(4) 0.060(3) Uani 1 1 d . . . . .
 H15 H 0.8856 0.2779 0.3435 0.072 Uiso 1 1 calc R . . . .
 C16 C 0.2187(13) 0.2301(7) 0.3429(4) 0.064(3) Uani 1 1 d . . . . .
 H16 H 0.1798 0.1776 0.3358 0.077 Uiso 1 1 calc R . . . .
 C17 C 0.9306(11) 0.3963(8) 0.3124(4) 0.061(3) Uani 1 1 d . . . . .
 H17 H 1.0258 0.3959 0.3077 0.073 Uiso 1 1 calc R . . . .
 C18 C 0.7108(11) 0.3548(7) 0.3341(4) 0.055(2) Uani 1 1 d . . . . .
 H18 H 0.6369 0.3228 0.3459 0.066 Uiso 1 1 calc R . . . .
 C19 C 0.8395(12) 0.4643(7) 0.3003(3) 0.059(3) Uani 1 1 d . . . . .
 H19 H 0.8646 0.5159 0.2861 0.071 Uiso 1 1 calc R . . . .
 C20 C 0.2749(12) 0.2767(7) 0.3044(4) 0.061(3) Uani 1 1 d . . . . .
 H20 H 0.2728 0.2567 0.2712 0.074 Uiso 1 1 calc R . . . .
 Cl1 Cl 0.3715(4) 0.4003(3) 0.70904(17) 0.0962(11) Uani 1 1 d . . . . .
 Cl2 Cl 0.0880(4) 0.3519(3) 0.68962(19) 0.0993(12) Uani 1 1 d . . . . .
 C21 C 0.2189(17) 0.4187(10) 0.6740(5) 0.087(4) Uani 1 1 d . . . . .
 H21A H 0.1889 0.4764 0.6796 0.104 Uiso 1 1 calc R . . . .
 H21B H 0.2391 0.4125 0.6382 0.104 Uiso 1 1 calc R . . . .


_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
 Fe1 C3 2.039(7) . ?
 Fe1 C6 2.026(6) . ?
 Fe1 C8 2.060(8) . ?
 Fe1 C9 2.040(8) . ?
 Fe1 C10 2.036(8) . ?
 Fe1 C11 2.041(9) . ?
 Fe1 C15 2.047(10) . ?
 Fe1 C17 2.031(9) . ?
 Fe1 C18 2.060(10) . ?
 Fe1 C19 2.036(8) . ?
 O1 C1 1.253(8) . ?
 O2 C5 1.206(8) . ?
 O3 C5 1.321(8) . ?
 N1 C1 1.338(9) . ?
 N1 C4 1.445(8) . ?
 C1 C6 1.464(10) . ?
 C2 C4 1.535(9) . ?
 C2 C7 1.497(10) . ?
 C3 C6 1.443(10) . ?
 C3 C8 1.431(10) . ?
 C4 C5 1.530(9) . ?
 C6 C9 1.446(9) . ?
 C7 C12 1.399(12) . ?
 C7 C14 1.396(12) . ?
 C8 C10 1.408(11) . ?
 C9 C10 1.398(11) . ?
 C11 C18 1.437(16) . ?
 C11 C19 1.416(15) . ?
 C12 C16 1.390(14) . ?
 C13 C14 1.373(13) . ?
 C13 C20 1.380(17) . ?
 C15 C17 1.407(16) . ?
 C15 C18 1.417(16) . ?
 C16 C20 1.368(17) . ?
 C17 C19 1.427(15) . ?
 Cl1 C21 1.767(16) . ?
 Cl2 C21 1.700(17) . ?

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
 C3 Fe1 C8 40.8(3) . . ?
 C3 Fe1 C9 69.5(3) . . ?
 C3 Fe1 C11 106.5(4) . . ?
 C3 Fe1 C15 157.0(4) . . ?
 C3 Fe1 C18 121.1(4) . . ?
 C6 Fe1 C3 41.6(3) . . ?
 C6 Fe1 C8 69.0(3) . . ?
 C6 Fe1 C9 41.7(3) . . ?
 C6 Fe1 C10 68.8(3) . . ?
 C6 Fe1 C11 123.9(3) . . ?
 C6 Fe1 C15 121.4(4) . . ?
 C6 Fe1 C17 156.7(4) . . ?
 C6 Fe1 C18 107.1(4) . . ?
 C6 Fe1 C19 160.6(4) . . ?
 C9 Fe1 C8 68.1(3) . . ?
 C9 Fe1 C11 162.1(4) . . ?
 C9 Fe1 C15 108.1(4) . . ?
 C9 Fe1 C18 124.9(4) . . ?
 C10 Fe1 C3 68.6(3) . . ?
 C10 Fe1 C8 40.2(3) . . ?
 C10 Fe1 C9 40.1(3) . . ?
 C10 Fe1 C11 156.2(4) . . ?
 C10 Fe1 C15 125.2(4) . . ?
 C10 Fe1 C18 161.5(4) . . ?
 C11 Fe1 C8 121.0(4) . . ?
 C11 Fe1 C15 68.3(5) . . ?
 C11 Fe1 C18 41.0(5) . . ?
 C15 Fe1 C8 161.1(4) . . ?
 C15 Fe1 C18 40.4(5) . . ?
 C17 Fe1 C3 160.6(4) . . ?
 C17 Fe1 C8 124.3(4) . . ?
 C17 Fe1 C9 120.9(4) . . ?
 C17 Fe1 C10 107.9(4) . . ?
 C17 Fe1 C11 68.6(4) . . ?
 C17 Fe1 C15 40.4(5) . . ?
 C17 Fe1 C18 68.4(4) . . ?
 C17 Fe1 C19 41.1(4) . . ?
 C18 Fe1 C8 156.9(4) . . ?
 C19 Fe1 C3 123.1(4) . . ?
 C19 Fe1 C8 107.0(4) . . ?
 C19 Fe1 C9 156.1(4) . . ?
 C19 Fe1 C10 121.2(4) . . ?
 C19 Fe1 C11 40.6(4) . . ?
 C19 Fe1 C15 68.4(4) . . ?
 C19 Fe1 C18 68.8(4) . . ?
 C1 N1 C4 123.1(5) . . ?
 O1 C1 N1 120.0(6) . . ?
 O1 C1 C6 122.0(6) . . ?
 N1 C1 C6 118.0(6) . . ?
 C7 C2 C4 113.4(6) . . ?
 C6 C3 Fe1 68.7(4) . . ?
 C8 C3 Fe1 70.4(4) . . ?
 C8 C3 C6 107.3(6) . . ?
 N1 C4 C2 110.9(5) . . ?
 N1 C4 C5 110.3(5) . . ?
 C5 C4 C2 108.2(5) . . ?
 O2 C5 O3 119.2(6) . . ?
 O2 C5 C4 122.9(6) . . ?
 O3 C5 C4 117.8(6) . . ?
 C1 C6 Fe1 124.5(5) . . ?
 C3 C6 Fe1 69.7(4) . . ?
 C3 C6 C1 128.2(6) . . ?
 C3 C6 C9 107.3(6) . . ?
 C9 C6 Fe1 69.7(4) . . ?
 C9 C6 C1 124.5(7) . . ?
 C12 C7 C2 120.4(7) . . ?
 C14 C7 C2 121.9(7) . . ?
 C14 C7 C12 117.7(8) . . ?
 C3 C8 Fe1 68.8(4) . . ?
 C10 C8 Fe1 69.0(5) . . ?
 C10 C8 C3 108.0(6) . . ?
 C6 C9 Fe1 68.6(4) . . ?
 C10 C9 Fe1 69.8(5) . . ?
 C10 C9 C6 107.5(7) . . ?
 C8 C10 Fe1 70.8(5) . . ?
 C9 C10 Fe1 70.1(5) . . ?
 C9 C10 C8 109.9(6) . . ?
 C18 C11 Fe1 70.2(5) . . ?
 C19 C11 Fe1 69.5(5) . . ?
 C19 C11 C18 108.3(9) . . ?
 C16 C12 C7 120.3(9) . . ?
 C14 C13 C20 120.5(10) . . ?
 C13 C14 C7 121.3(9) . . ?
 C17 C15 Fe1 69.2(6) . . ?
 C17 C15 C18 109.0(10) . . ?
 C18 C15 Fe1 70.3(5) . . ?
 C20 C16 C12 120.9(10) . . ?
 C15 C17 Fe1 70.4(5) . . ?
 C15 C17 C19 108.2(10) . . ?
 C19 C17 Fe1 69.6(5) . . ?
 C11 C18 Fe1 68.8(5) . . ?
 C15 C18 Fe1 69.3(6) . . ?
 C15 C18 C11 107.0(9) . . ?
 C11 C19 Fe1 69.9(5) . . ?
 C11 C19 C17 107.6(10) . . ?
 C17 C19 Fe1 69.3(5) . . ?
 C16 C20 C13 119.4(9) . . ?
 Cl2 C21 Cl1 113.2(8) . . ?

_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  1.519
_oxdiff_exptl_absorpt_empirical_full_min  0.590
