# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_import
_database_code_depnum_ccdc_archive 'CCDC 1961768'
loop_
_audit_author_name
_audit_author_address
'Nicolas del Giudice'
;IPCMS
France
;
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2019-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        SKR568-1rod
_chemical_formula_moiety         'C24 H16 Fe N12, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C26 H19 B2 F8 Fe N13'
_chemical_formula_weight         743.01
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.3910(13)
_cell_length_b                   10.3946(4)
_cell_length_c                   36.317(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3167.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1389 before and 0.0798 after correction. The Ratio of minimum to maximum transmission is 0.7350. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 
'Slow diffusion of vapour of Et2O in MeCN'
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            34182
_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         26.509
_diffrn_reflns_theta_min         3.120
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed x-ray tube'
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4264
_reflns_number_total             6543
_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       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_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         0.788
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.016
_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)+(0.1058P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1846
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.82(4)
 0.18(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C5(H5), C10(H10), C2(H2), C8(H8), C20(H20), C12(H12), C1(H1),
 C17(H17), C3(H3), C22(H22), C13(H13), C11(H11), C14(H14), C15(H15), C23(H23)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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
Fe1 Fe 0.95573(14) 0.96265(9) 0.12477(3) 0.0359(3) Uani 1 1 d . . . . .
N9 N 0.9758(8) 0.9664(6) 0.07308(14) 0.0381(13) Uani 1 1 d . . . . .
N3 N 0.9300(7) 0.9503(5) 0.17639(14) 0.0332(13) Uani 1 1 d . . . . .
N11 N 1.0595(9) 0.7612(6) 0.07935(15) 0.0448(15) Uani 1 1 d . . . . .
N12 N 1.0403(9) 0.7890(6) 0.11615(15) 0.0445(15) Uani 1 1 d . . . . .
N4AA N 0.7396(8) 0.8918(5) 0.12643(16) 0.0402(14) Uani 1 1 d . . . . .
C9 C 0.7953(9) 0.9016(7) 0.19017(18) 0.0349(16) Uani 1 1 d . . . . .
N5 N 0.6868(8) 0.8714(5) 0.16268(15) 0.0367(14) Uani 1 1 d . . . . .
N7 N 0.8806(8) 1.1393(6) 0.11512(15) 0.0390(15) Uani 1 1 d . . . . .
N1 N 1.1641(8) 1.0311(6) 0.14078(16) 0.0440(15) Uani 1 1 d . . . . .
C4 C 1.0488(10) 0.9849(6) 0.19856(18) 0.0375(15) Uani 1 1 d . . . . .
N2 N 1.1787(8) 1.0317(7) 0.17888(16) 0.0457(15) Uani 1 1 d . . . . .
C21 C 1.0236(10) 0.8612(7) 0.05524(19) 0.0437(18) Uani 1 1 d . . . . .
C24 C 1.0778(11) 0.6794(8) 0.1330(2) 0.052(2) Uani 1 1 d . . . . .
H24 H 1.0751 0.6678 0.1584 0.062 Uiso 1 1 calc R . . . .
C5 C 1.0401(11) 0.9707(7) 0.23642(18) 0.0459(18) Uani 1 1 d . . . . .
H5 H 1.1232 0.9958 0.2518 0.055 Uiso 1 1 calc R . . . .
C10 C 0.5409(11) 0.8167(7) 0.1625(2) 0.0434(17) Uani 1 1 d . . . . .
H10 H 0.4812 0.7940 0.1830 0.052 Uiso 1 1 calc R . . . .
N8 N 0.8879(9) 1.1707(6) 0.07834(17) 0.0479(17) Uani 1 1 d . . . . .
C19 C 1.0081(12) 0.9718(10) -0.0416(2) 0.066(3) Uani 1 1 d . . . . .
C2 C 1.3962(11) 1.1138(8) 0.1580(3) 0.056(2) Uani 1 1 d . . . . .
H2 H 1.4970 1.1506 0.1564 0.067 Uiso 1 1 calc R . . . .
C8 C 0.7760(10) 0.8829(7) 0.22740(19) 0.0404(18) Uani 1 1 d . . . . .
H8 H 0.6822 0.8486 0.2368 0.049 Uiso 1 1 calc R . . . .
C18 C 0.9966(10) 0.9707(9) -0.00159(19) 0.049(2) Uani 1 1 d . . . . .
C6 C 0.9007(10) 0.9169(7) 0.25032(19) 0.0418(18) Uani 1 1 d . . . . .
C20 C 1.0350(12) 0.8575(8) 0.0167(2) 0.051(2) Uani 1 1 d . . . . .
H20 H 1.0665 0.7837 0.0042 0.061 Uiso 1 1 calc R . . . .
C16 C 0.9353(10) 1.0741(7) 0.05443(19) 0.0404(18) Uani 1 1 d . . . . .
C12 C 0.6240(11) 0.8492(8) 0.1055(2) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.6253 0.8506 0.0799 0.058 Uiso 1 1 calc R . . . .
C1 C 1.2982(11) 1.0811(7) 0.1284(3) 0.052(2) Uani 1 1 d . . . . .
H1 H 1.3236 1.0927 0.1037 0.062 Uiso 1 1 calc R . . . .
N4 N 0.8720(11) 0.8746(8) 0.32006(18) 0.065(2) Uani 1 1 d . . . . .
C17 C 0.9487(13) 1.0792(7) 0.01643(19) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.9257 1.1543 0.0036 0.060 Uiso 1 1 calc R . . . .
C3 C 1.3210(12) 1.0834(8) 0.1886(2) 0.053(2) Uani 1 1 d . . . . .
H3 H 1.3584 1.0952 0.2125 0.063 Uiso 1 1 calc R . . . .
C22 C 1.1094(13) 0.6403(8) 0.0743(2) 0.058(2) Uani 1 1 d . . . . .
H22 H 1.1318 0.6013 0.0518 0.070 Uiso 1 1 calc R . . . .
C13 C 0.8345(11) 1.2448(7) 0.1320(2) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.8206 1.2529 0.1573 0.057 Uiso 1 1 calc R . . . .
C11 C 0.4972(9) 0.8007(8) 0.1270(2) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.4025 0.7650 0.1184 0.061 Uiso 1 1 calc R . . . .
C7 C 0.8867(11) 0.8944(8) 0.2895(2) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.8096(14) 1.3431(9) 0.1064(2) 0.065(3) Uani 1 1 d . . . . .
H14 H 0.7749 1.4262 0.1114 0.078 Uiso 1 1 calc R . . . .
C15 C 0.8458(13) 1.2938(8) 0.0729(2) 0.058(2) Uani 1 1 d . . . . .
H15 H 0.8421 1.3369 0.0504 0.070 Uiso 1 1 calc R . . . .
C23 C 1.1213(12) 0.5850(8) 0.1082(2) 0.057(2) Uani 1 1 d . . . . .
H23 H 1.1523 0.5011 0.1135 0.068 Uiso 1 1 calc R . . . .
N10 N 1.0108(14) 0.9710(9) -0.07248(19) 0.095(4) Uani 1 1 d . . . . .
F3 F 0.6175(8) 0.3432(6) 0.25320(17) 0.0858(19) Uani 1 1 d . . . . .
B1 B 0.6825(13) 0.2218(9) 0.2503(2) 0.047(2) Uani 1 1 d . . . . .
F1 F 0.7734(9) 0.1990(6) 0.28049(16) 0.092(2) Uani 1 1 d . . . . .
F4 F 0.5608(11) 0.1345(7) 0.2516(2) 0.114(3) Uani 1 1 d . . . . .
F2 F 0.7679(11) 0.2117(7) 0.21915(16) 0.113(3) Uani 1 1 d . . . . .
F8 F 0.5958(11) -0.0623(9) 0.0168(2) 0.121(3) Uani 1 1 d . . . . .
C26 C 0.6603(13) 0.5314(10) 0.1812(2) 0.061(2) Uani 1 1 d . . . . .
N13 N 0.7791(13) 0.5770(9) 0.1868(2) 0.080(3) Uani 1 1 d . . . . .
C25 C 0.5080(13) 0.4706(10) 0.1735(3) 0.075(3) Uani 1 1 d . . . . .
H25A H 0.4911 0.4679 0.1474 0.112 Uiso 1 1 calc GR . . . .
H25B H 0.4241 0.5192 0.1849 0.112 Uiso 1 1 calc GR . . . .
H25C H 0.5081 0.3846 0.1831 0.112 Uiso 1 1 calc GR . . . .
F7 F 0.3751(12) -0.0528(17) 0.0462(2) 0.210(6) Uani 1 1 d . . . . .
B2 B 0.460(2) 0.0087(17) 0.0199(3) 0.098(6) Uani 1 1 d . . . . .
F6 F 0.3868(17) 0.001(2) -0.0104(3) 0.288(11) Uani 1 1 d . . . . .
F5 F 0.454(4) 0.1117(13) 0.0303(7) 0.50(3) Uani 1 1 d . . . . .


_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 N9 1.885(5) . ?
Fe1 N3 1.891(5) . ?
Fe1 N12 1.965(7) . ?
Fe1 N4AA 1.958(7) . ?
Fe1 N7 1.973(6) . ?
Fe1 N1 1.975(7) . ?
N9 C21 1.332(9) . ?
N9 C16 1.353(9) . ?
N3 C9 1.336(10) . ?
N3 C4 1.331(10) . ?
N11 N12 1.377(7) . ?
N11 C21 1.392(10) . ?
N11 C22 1.338(10) . ?
N12 C24 1.331(10) . ?
N4AA N5 1.405(8) . ?
N4AA C12 1.310(10) . ?
C9 N5 1.388(9) . ?
C9 C8 1.375(9) . ?
N5 C10 1.350(11) . ?
N7 N8 1.376(8) . ?
N7 C13 1.314(10) . ?
N1 N2 1.389(8) . ?
N1 C1 1.318(10) . ?
C4 N2 1.391(10) . ?
C4 C5 1.385(9) . ?
N2 C3 1.356(11) . ?
C21 C20 1.402(9) . ?
C24 C23 1.382(12) . ?
C5 C6 1.392(12) . ?
C10 C11 1.350(10) . ?
N8 C16 1.385(10) . ?
N8 C15 1.343(11) . ?
C19 C18 1.458(10) . ?
C19 N10 1.120(10) . ?
C2 C1 1.398(12) . ?
C2 C3 1.317(12) . ?
C8 C6 1.382(11) . ?
C18 C20 1.389(12) . ?
C18 C17 1.365(12) . ?
C6 C7 1.445(10) . ?
C16 C17 1.386(9) . ?
C12 C11 1.413(12) . ?
N4 C7 1.137(9) . ?
C22 C23 1.362(11) . ?
C13 C14 1.396(11) . ?
C14 C15 1.355(11) . ?
F3 B1 1.379(11) . ?
B1 F1 1.357(11) . ?
B1 F4 1.367(12) . ?
B1 F2 1.343(11) . ?
F8 B2 1.359(17) . ?
C26 N13 1.123(13) . ?
C26 C25 1.453(15) . ?
F7 B2 1.355(18) . ?
B2 F6 1.264(18) . ?
B2 F5 1.137(19) . ?

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
N9 Fe1 N3 176.9(3) . . ?
N9 Fe1 N12 80.1(2) . . ?
N9 Fe1 N4AA 97.0(3) . . ?
N9 Fe1 N7 80.4(2) . . ?
N9 Fe1 N1 101.9(3) . . ?
N3 Fe1 N12 97.9(2) . . ?
N3 Fe1 N4AA 80.7(3) . . ?
N3 Fe1 N7 101.7(2) . . ?
N3 Fe1 N1 80.4(2) . . ?
N12 Fe1 N7 160.4(2) . . ?
N12 Fe1 N1 93.3(3) . . ?
N4AA Fe1 N12 89.6(3) . . ?
N4AA Fe1 N7 93.4(3) . . ?
N4AA Fe1 N1 161.1(2) . . ?
N7 Fe1 N1 90.0(3) . . ?
C21 N9 Fe1 119.6(5) . . ?
C21 N9 C16 120.8(6) . . ?
C16 N9 Fe1 119.5(5) . . ?
C9 N3 Fe1 119.6(5) . . ?
C4 N3 Fe1 119.7(5) . . ?
C4 N3 C9 120.6(6) . . ?
N12 N11 C21 115.4(6) . . ?
C22 N11 N12 111.5(6) . . ?
C22 N11 C21 133.1(7) . . ?
N11 N12 Fe1 112.9(4) . . ?
C24 N12 Fe1 143.0(5) . . ?
C24 N12 N11 103.9(6) . . ?
N5 N4AA Fe1 112.2(4) . . ?
C12 N4AA Fe1 142.7(6) . . ?
C12 N4AA N5 105.0(6) . . ?
N3 C9 N5 111.8(6) . . ?
N3 C9 C8 121.4(7) . . ?
C8 C9 N5 126.7(7) . . ?
C9 N5 N4AA 115.6(6) . . ?
C10 N5 N4AA 110.1(6) . . ?
C10 N5 C9 134.0(6) . . ?
N8 N7 Fe1 112.2(4) . . ?
C13 N7 Fe1 142.0(5) . . ?
C13 N7 N8 105.5(6) . . ?
N2 N1 Fe1 111.9(5) . . ?
C1 N1 Fe1 142.8(6) . . ?
C1 N1 N2 105.3(7) . . ?
N3 C4 N2 111.8(6) . . ?
N3 C4 C5 122.2(7) . . ?
C5 C4 N2 126.1(7) . . ?
N1 N2 C4 116.2(6) . . ?
C3 N2 N1 109.8(7) . . ?
C3 N2 C4 133.9(7) . . ?
N9 C21 N11 111.8(6) . . ?
N9 C21 C20 121.9(7) . . ?
N11 C21 C20 126.3(7) . . ?
N12 C24 C23 111.7(7) . . ?
C4 C5 C6 116.6(7) . . ?
C11 C10 N5 107.7(7) . . ?
N7 N8 C16 116.7(6) . . ?
C15 N8 N7 111.0(7) . . ?
C15 N8 C16 132.3(7) . . ?
N10 C19 C18 177.2(11) . . ?
C3 C2 C1 108.0(9) . . ?
C9 C8 C6 117.8(8) . . ?
C20 C18 C19 118.0(8) . . ?
C17 C18 C19 119.4(8) . . ?
C17 C18 C20 122.6(7) . . ?
C5 C6 C7 119.3(7) . . ?
C8 C6 C5 121.3(7) . . ?
C8 C6 C7 119.3(8) . . ?
C18 C20 C21 116.0(7) . . ?
N9 C16 N8 111.0(6) . . ?
N9 C16 C17 120.6(7) . . ?
N8 C16 C17 128.3(7) . . ?
N4AA C12 C11 110.9(6) . . ?
N1 C1 C2 109.5(8) . . ?
C18 C17 C16 118.0(7) . . ?
C2 C3 N2 107.3(8) . . ?
N11 C22 C23 107.2(7) . . ?
N7 C13 C14 110.2(7) . . ?
C10 C11 C12 106.2(7) . . ?
N4 C7 C6 178.0(10) . . ?
C15 C14 C13 106.7(8) . . ?
N8 C15 C14 106.6(8) . . ?
C22 C23 C24 105.7(7) . . ?
F1 B1 F3 108.7(8) . . ?
F1 B1 F4 106.1(7) . . ?
F4 B1 F3 108.0(9) . . ?
F2 B1 F3 110.3(7) . . ?
F2 B1 F1 111.6(10) . . ?
F2 B1 F4 112.1(8) . . ?
N13 C26 C25 179.0(13) . . ?
F7 B2 F8 104.2(12) . . ?
F6 B2 F8 107.5(13) . . ?
F6 B2 F7 109.0(17) . . ?
F5 B2 F8 125(3) . . ?
F5 B2 F7 100.5(16) . . ?
F5 B2 F6 109(2) . . ?

_olex2_submission_original_sample_id SKR568-1-rod
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.82(4)
2 0.18(4)

####################################################################### 
# 
# 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_import_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2010806'
loop_
_audit_author_name
_audit_author_address
'Nicolas del Giudice'
;IPCMS
France
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2020-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        SKR569.1
_chemical_formula_moiety         'C24 H16 Fe N12, 2(Cl O4)'
_chemical_formula_sum            'C24 H16 Cl2 Fe N12 O8'
_chemical_formula_weight         727.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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/a 1'
_space_group_name_Hall           '-P 2yab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   17.194(15)
_cell_length_b                   8.726(8)
_cell_length_c                   19.187(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.40
_cell_angle_gamma                90
_cell_volume                     2878.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0780 before and 0.0608 after correction. The Ratio of minimum to maximum transmission is 0.8630. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48335
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.013
_diffrn_reflns_theta_min         3.156
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4380
_reflns_number_total             7580
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.006
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.028
_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)+(0.0947P)²+4.6588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.2100
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9319(11)
 0.0681(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C20(H20), C14(H14), C13(H13), C5(H5), C8(H8), C15(H15),
 C17(H17), C22(H22), C12(H12), C10(H10), C11(H11), C2(H2), C24(H24), C23(H23)
;
_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
Fe1 Fe 0.38905(4) 0.93215(7) 0.24753(3) 0.03303(19) Uani 1 1 d . . . . .
Cl2 Cl 0.36748(10) 1.4180(2) 0.44764(8) 0.0654(4) Uani 1 1 d . . . . .
Cl1 Cl 0.36144(11) 0.40159(17) -0.05810(8) 0.0651(4) Uani 1 1 d . . . . .
N9 N 0.3930(2) 0.9230(4) 0.34521(19) 0.0356(8) Uani 1 1 d . . . . .
N3 N 0.3844(2) 0.9283(4) 0.14962(18) 0.0339(8) Uani 1 1 d . . . . .
C3 C 0.2954(3) 0.5585(6) 0.1576(3) 0.0498(13) Uani 1 1 d . . . . .
H3 H 0.2821 0.5107 0.1158 0.060 Uiso 1 1 calc R . . . .
N8 N 0.2753(2) 1.0344(5) 0.3392(2) 0.0419(9) Uani 1 1 d . . . . .
N2 N 0.3330(2) 0.6929(4) 0.1646(2) 0.0389(9) Uani 1 1 d . . . . .
N5 N 0.4323(2) 1.1365(4) 0.2270(2) 0.0375(9) Uani 1 1 d . . . . .
C1 C 0.3106(3) 0.6151(6) 0.2677(3) 0.0468(12) Uani 1 1 d . . . . .
H1 H 0.3090 0.6075 0.3161 0.056 Uiso 1 1 calc R . . . .
N7 N 0.2882(2) 1.0255(4) 0.2686(2) 0.0383(9) Uani 1 1 d . . . . .
C18 C 0.3969(3) 0.9001(6) 0.4860(3) 0.0481(13) Uani 1 1 d . . . . .
C19 C 0.4019(4) 0.8941(7) 0.5612(3) 0.0597(16) Uani 1 1 d . . . . .
N1 N 0.3415(2) 0.7302(4) 0.23374(19) 0.0378(9) Uani 1 1 d . . . . .
C20 C 0.4578(3) 0.8385(6) 0.4483(3) 0.0461(12) Uani 1 1 d . . . . .
H20 H 0.4996 0.7900 0.4701 0.055 Uiso 1 1 calc R . . . .
N4 N 0.4352(2) 1.1656(5) 0.1563(2) 0.0395(9) Uani 1 1 d . . . . .
C6 C 0.3822(3) 0.9168(6) 0.0086(2) 0.0427(11) Uani 1 1 d . . . . .
C14 C 0.1766(3) 1.1494(6) 0.2892(3) 0.0544(14) Uani 1 1 d . . . . .
H14 H 0.1306 1.2028 0.2812 0.065 Uiso 1 1 calc R . . . .
C13 C 0.2283(3) 1.0946(6) 0.2388(3) 0.0467(12) Uani 1 1 d . . . . .
H13 H 0.2214 1.1053 0.1909 0.056 Uiso 1 1 calc R . . . .
C5 C 0.3554(3) 0.7910(6) 0.0457(2) 0.0431(11) Uani 1 1 d . . . . .
H5 H 0.3371 0.7033 0.0235 0.052 Uiso 1 1 calc R . . . .
C7 C 0.3817(3) 0.9100(7) -0.0669(3) 0.0505(13) Uani 1 1 d . . . . .
C8 C 0.4103(3) 1.0490(6) 0.0408(3) 0.0445(12) Uani 1 1 d . . . . .
H8 H 0.4280 1.1328 0.0155 0.053 Uiso 1 1 calc R . . . .
C9 C 0.4101(3) 1.0476(5) 0.1128(2) 0.0377(10) Uani 1 1 d . . . . .
N11 N 0.4923(2) 0.8405(4) 0.2603(2) 0.0386(9) Uani 1 1 d . . . . .
N10 N 0.5076(2) 0.8060(5) 0.3289(2) 0.0418(9) Uani 1 1 d . . . . .
C15 C 0.2074(3) 1.1085(7) 0.3521(3) 0.0525(13) Uani 1 1 d . . . . .
H15 H 0.1860 1.1277 0.3956 0.063 Uiso 1 1 calc R . . . .
C21 C 0.4531(3) 0.8529(6) 0.3774(2) 0.0395(11) Uani 1 1 d . . . . .
N12 N 0.4095(4) 0.8952(7) 0.6195(3) 0.0780(18) Uani 1 1 d . . . . .
N6 N 0.3819(3) 0.9044(6) -0.1259(2) 0.0684(15) Uani 1 1 d . . . . .
C4 C 0.3576(3) 0.8034(5) 0.1170(2) 0.0368(10) Uani 1 1 d . . . . .
O2 O 0.3467(9) 0.5454(7) -0.0828(4) 0.231(7) Uani 1 1 d . . . . .
C16 C 0.3333(3) 0.9756(6) 0.3827(2) 0.0390(10) Uani 1 1 d . . . . .
C17 C 0.3324(3) 0.9673(6) 0.4545(3) 0.0479(13) Uani 1 1 d . . . . .
H17 H 0.2909 1.0047 0.4803 0.057 Uiso 1 1 calc R . . . .
C22 C 0.5791(3) 0.7401(6) 0.3360(3) 0.0541(14) Uani 1 1 d . . . . .
H22 H 0.6021 0.7060 0.3771 0.065 Uiso 1 1 calc R . . . .
C12 C 0.4587(3) 1.2629(6) 0.2567(3) 0.0474(12) Uani 1 1 d . . . . .
H12 H 0.4632 1.2774 0.3046 0.057 Uiso 1 1 calc R . . . .
C10 C 0.4637(3) 1.3078(6) 0.1438(3) 0.0482(12) Uani 1 1 d . . . . .
H10 H 0.4713 1.3524 0.1004 0.058 Uiso 1 1 calc R . . . .
O3 O 0.3366(5) 0.3920(7) 0.0111(3) 0.116(2) Uani 1 1 d . . . . .
C11 C 0.4792(3) 1.3723(6) 0.2065(3) 0.0540(14) Uani 1 1 d . . . . .
H11 H 0.4994 1.4696 0.2147 0.065 Uiso 1 1 calc R . . . .
C2 C 0.2806(3) 0.5060(7) 0.2221(3) 0.0576(15) Uani 1 1 d . . . . .
H2 H 0.2554 0.4153 0.2337 0.069 Uiso 1 1 calc R . . . .
C24 C 0.5553(3) 0.7963(6) 0.2264(3) 0.0481(12) Uani 1 1 d . . . . .
H24 H 0.5619 0.8059 0.1785 0.058 Uiso 1 1 calc R . . . .
O1 O 0.3252(3) 0.2928(7) -0.0993(3) 0.110(2) Uani 1 1 d . . . . .
C23 C 0.6100(3) 0.7338(7) 0.2714(3) 0.0575(15) Uani 1 1 d . . . . .
H23 H 0.6585 0.6950 0.2595 0.069 Uiso 1 1 calc R . . . .
O4 O 0.4420(4) 0.3622(11) -0.0571(4) 0.149(3) Uani 1 1 d . . . . .
O5 O 0.3132(6) 1.3572(12) 0.4032(5) 0.209(5) Uani 1 1 d . . . . .
O6 O 0.4313(6) 1.421(2) 0.4178(6) 0.367(13) Uani 1 1 d . . . . .
O8 O 0.3335(7) 1.5575(9) 0.4577(7) 0.222(6) Uani 1 1 d . . . . .
O7 O 0.3664(8) 1.3611(18) 0.5109(5) 0.275(8) Uani 1 1 d . . . . .


_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 N9 1.877(4) . ?
Fe1 N3 1.880(4) . ?
Fe1 N5 1.972(4) . ?
Fe1 N7 1.961(4) . ?
Fe1 N1 1.960(4) . ?
Fe1 N11 1.961(4) . ?
Cl2 O5 1.366(7) . ?
Cl2 O6 1.242(10) . ?
Cl2 O8 1.365(9) . ?
Cl2 O7 1.312(9) . ?
Cl1 O2 1.364(6) . ?
Cl1 O3 1.400(5) . ?
Cl1 O1 1.380(5) . ?
Cl1 O4 1.428(7) . ?
N9 C21 1.347(6) . ?
N9 C16 1.338(6) . ?
N3 C9 1.336(6) . ?
N3 C4 1.337(6) . ?
C3 N2 1.345(6) . ?
C3 C2 1.346(8) . ?
N8 N7 1.376(5) . ?
N8 C15 1.359(7) . ?
N8 C16 1.395(6) . ?
N2 N1 1.372(5) . ?
N2 C4 1.397(6) . ?
N5 N4 1.382(5) . ?
N5 C12 1.320(6) . ?
C1 N1 1.312(6) . ?
C1 C2 1.391(8) . ?
N7 C13 1.321(6) . ?
C18 C19 1.447(7) . ?
C18 C20 1.385(8) . ?
C18 C17 1.389(8) . ?
C19 N12 1.125(7) . ?
C20 C21 1.369(7) . ?
N4 C9 1.392(6) . ?
N4 C10 1.356(6) . ?
C6 C5 1.389(7) . ?
C6 C7 1.450(7) . ?
C6 C8 1.394(7) . ?
C14 C13 1.402(8) . ?
C14 C15 1.362(8) . ?
C5 C4 1.372(6) . ?
C7 N6 1.133(7) . ?
C8 C9 1.380(7) . ?
N11 N10 1.375(5) . ?
N11 C24 1.324(6) . ?
N10 C21 1.387(6) . ?
N10 C22 1.363(7) . ?
C16 C17 1.379(7) . ?
C22 C23 1.353(8) . ?
C12 C11 1.403(8) . ?
C10 C11 1.353(8) . ?
C24 C23 1.384(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Fe1 N3 176.52(16) . . ?
N9 Fe1 N5 103.08(16) . . ?
N9 Fe1 N7 80.64(16) . . ?
N9 Fe1 N1 96.25(16) . . ?
N9 Fe1 N11 80.30(16) . . ?
N3 Fe1 N5 80.25(16) . . ?
N3 Fe1 N7 100.49(16) . . ?
N3 Fe1 N1 80.45(16) . . ?
N3 Fe1 N11 98.61(16) . . ?
N7 Fe1 N5 90.04(16) . . ?
N7 Fe1 N11 160.89(16) . . ?
N1 Fe1 N5 160.62(15) . . ?
N1 Fe1 N7 91.86(16) . . ?
N1 Fe1 N11 91.54(16) . . ?
N11 Fe1 N5 92.94(16) . . ?
O6 Cl2 O5 108.9(7) . . ?
O6 Cl2 O8 115.2(11) . . ?
O6 Cl2 O7 117.0(9) . . ?
O8 Cl2 O5 98.3(8) . . ?
O7 Cl2 O5 114.5(9) . . ?
O7 Cl2 O8 101.4(8) . . ?
O2 Cl1 O3 109.1(5) . . ?
O2 Cl1 O1 110.6(5) . . ?
O2 Cl1 O4 113.8(8) . . ?
O3 Cl1 O4 105.9(4) . . ?
O1 Cl1 O3 111.2(4) . . ?
O1 Cl1 O4 106.0(5) . . ?
C21 N9 Fe1 120.0(3) . . ?
C16 N9 Fe1 120.0(3) . . ?
C16 N9 C21 119.9(4) . . ?
C9 N3 Fe1 120.2(3) . . ?
C9 N3 C4 120.1(4) . . ?
C4 N3 Fe1 119.7(3) . . ?
N2 C3 C2 107.3(5) . . ?
N7 N8 C16 116.6(4) . . ?
C15 N8 N7 110.6(4) . . ?
C15 N8 C16 132.7(5) . . ?
C3 N2 N1 110.6(4) . . ?
C3 N2 C4 133.1(4) . . ?
N1 N2 C4 116.0(4) . . ?
N4 N5 Fe1 112.2(3) . . ?
C12 N5 Fe1 143.0(4) . . ?
C12 N5 N4 104.8(4) . . ?
N1 C1 C2 111.1(5) . . ?
N8 N7 Fe1 112.1(3) . . ?
C13 N7 Fe1 142.0(4) . . ?
C13 N7 N8 105.6(4) . . ?
C20 C18 C19 117.7(5) . . ?
C20 C18 C17 122.8(5) . . ?
C17 C18 C19 119.5(5) . . ?
N12 C19 C18 176.0(6) . . ?
N2 N1 Fe1 112.7(3) . . ?
C1 N1 Fe1 142.3(4) . . ?
C1 N1 N2 105.0(4) . . ?
C21 C20 C18 116.3(5) . . ?
N5 N4 C9 116.1(4) . . ?
C10 N4 N5 110.9(4) . . ?
C10 N4 C9 132.9(4) . . ?
C5 C6 C7 118.7(5) . . ?
C5 C6 C8 122.8(4) . . ?
C8 C6 C7 118.5(5) . . ?
C15 C14 C13 106.1(5) . . ?
N7 C13 C14 110.7(5) . . ?
C4 C5 C6 116.2(4) . . ?
N6 C7 C6 179.4(6) . . ?
C9 C8 C6 115.7(5) . . ?
N3 C9 N4 111.2(4) . . ?
N3 C9 C8 122.6(4) . . ?
C8 C9 N4 126.2(4) . . ?
N10 N11 Fe1 112.1(3) . . ?
C24 N11 Fe1 143.2(4) . . ?
C24 N11 N10 104.8(4) . . ?
N11 N10 C21 116.9(4) . . ?
C22 N10 N11 110.7(4) . . ?
C22 N10 C21 132.2(4) . . ?
N8 C15 C14 107.0(5) . . ?
N9 C21 C20 122.5(5) . . ?
N9 C21 N10 110.3(4) . . ?
C20 C21 N10 127.1(5) . . ?
N3 C4 N2 111.2(4) . . ?
N3 C4 C5 122.5(4) . . ?
C5 C4 N2 126.3(4) . . ?
N9 C16 N8 110.7(4) . . ?
N9 C16 C17 122.2(5) . . ?
C17 C16 N8 127.1(5) . . ?
C16 C17 C18 116.2(5) . . ?
C23 C22 N10 106.6(5) . . ?
N5 C12 C11 111.2(5) . . ?
C11 C10 N4 107.0(5) . . ?
C10 C11 C12 106.1(5) . . ?
C3 C2 C1 105.9(5) . . ?
N11 C24 C23 111.3(5) . . ?
C22 C23 C24 106.6(5) . . ?

_olex2_submission_original_sample_id exp305_SKR569.1
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9319(11)
2 0.0681(11)

