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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex_1
_database_code_depnum_ccdc_archive 'CCDC 1855286'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[Fe2(N3)2(Py2F2BTA)2(N3)2]'
_chemical_name_common            '[Fe2(N3)2(Py2F2BTA)2(N3)2]'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C24 H20 B2 F4 Fe2 N22'
_chemical_formula_sum            'C24 H20 B2 F4 Fe2 N22'
_chemical_formula_weight         825.94

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   11.9622(3)
_cell_length_b                   10.2305(2)
_cell_length_c                   14.0273(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.1280(10)
_cell_angle_gamma                90
_cell_volume                     1640.52(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6926
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.08
_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.965
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.641308
_exptl_absorpt_correction_T_max  0.747441
_exptl_absorpt_process_details   'TWINABS v.2012/1 (Bruker,2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7704
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_max         30.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7704
_reflns_number_gt                4536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7704
_refine_ls_number_parameters     253
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8722(4) 0.5677(3) 0.6934(3) 0.0311(10) Uani 1 1 d . . . . .
H1 H 0.939828 0.619201 0.698772 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8393(4) 0.5447(4) 0.7782(3) 0.0377(11) Uani 1 1 d . . . . .
H2 H 0.884484 0.578566 0.840732 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7406(4) 0.4724(5) 0.7712(4) 0.0374(11) Uani 1 1 d . U . . .
H3 H 0.716641 0.455219 0.828799 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6764(3) 0.4247(3) 0.6789(4) 0.0323(9) Uani 1 1 d . U . . .
H4 H 0.607062 0.375551 0.672082 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7146(3) 0.4497(4) 0.5970(3) 0.0242(8) Uani 1 1 d . U . . .
C6 C 0.6541(3) 0.4012(3) 0.4946(3) 0.0235(7) Uani 1 1 d . . . . .
C7 C 0.6515(3) 0.4115(3) 0.3285(3) 0.0225(7) Uani 1 1 d . . . . .
C8 C 0.7118(4) 0.4671(4) 0.2583(3) 0.0224(8) Uani 1 1 d . U . . .
C9 C 0.6706(3) 0.4513(3) 0.1563(4) 0.0291(10) Uani 1 1 d . U . . .
H9 H 0.599727 0.405527 0.126828 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7341(4) 0.5032(4) 0.0978(3) 0.0342(10) Uani 1 1 d . U . . .
H10 H 0.707564 0.493920 0.027273 0.041 Uiso 1 1 calc R U . . .
C11 C 0.8371(4) 0.5691(4) 0.1431(3) 0.0361(11) Uani 1 1 d . . . . .
H11 H 0.883681 0.603576 0.104648 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8704(4) 0.5834(4) 0.2451(3) 0.0297(9) Uani 1 1 d . . . . .
H12 H 0.939392 0.631682 0.276045 0.036 Uiso 1 1 calc R U . . .
B1 B 0.5064(3) 0.2647(3) 0.3717(7) 0.0276(9) Uani 1 1 d . . . . .
Fe1 Fe 0.86082(3) 0.55055(4) 0.46593(4) 0.02196(13) Uani 1 1 d . . . . .
F1 F 0.38586(17) 0.27211(18) 0.3438(4) 0.0361(5) Uani 1 1 d . . . . .
F2 F 0.54207(18) 0.13587(18) 0.37483(19) 0.0409(5) Uani 1 1 d . . . . .
N1 N 0.8127(3) 0.5204(3) 0.6034(2) 0.0252(7) Uani 1 1 d . . . . .
N2 N 0.7051(2) 0.4379(2) 0.4251(2) 0.0225(5) Uani 1 1 d . . . . .
N3 N 0.8101(3) 0.5326(3) 0.3028(2) 0.0232(7) Uani 1 1 d . . . . .
N4 N 0.5601(3) 0.3300(3) 0.4742(2) 0.0270(6) Uani 1 1 d D . . . .
N5 N 0.5561(3) 0.3426(3) 0.2994(2) 0.0287(6) Uani 1 1 d D . . . .
N6 N 1.0271(2) 0.6289(2) 0.5107(3) 0.0301(6) Uani 1 1 d . . . . .
N7 N 1.0562(3) 0.7376(3) 0.5092(6) 0.0382(9) Uani 1 1 d . . . . .
N8 N 1.0859(4) 0.8441(4) 0.5080(5) 0.0930(18) Uani 1 1 d . . . . .
N9 N 0.7789(3) 0.7416(2) 0.4471(6) 0.0284(7) Uani 1 1 d . . . . .
N10 N 0.6767(2) 0.7511(2) 0.4210(6) 0.0226(6) Uani 1 1 d . . . . .
N11 N 0.5750(3) 0.7632(3) 0.3988(6) 0.0370(8) Uani 1 1 d . . . . .
H4A H 0.533(3) 0.314(4) 0.522(2) 0.029(10) Uiso 1 1 d D . . . .
H5A H 0.525(3) 0.330(4) 0.2378(17) 0.027(10) Uiso 1 1 d 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
C1 N1 1.343(5) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.358(5) . ?
C5 C6 1.490(5) . ?
C6 N4 1.299(4) . ?
C6 N2 1.347(4) . ?
C7 N5 1.301(4) . ?
C7 N2 1.345(4) . ?
C7 C8 1.494(6) . ?
C8 N3 1.338(5) . ?
C8 C9 1.379(7) . ?
C9 C10 1.379(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(6) . ?
C11 H11 0.9500 . ?
C12 N3 1.337(5) . ?
C12 H12 0.9500 . ?
B1 F1 1.380(4) . ?
B1 F2 1.382(4) . ?
B1 N5 1.541(9) . ?
B1 N4 1.544(9) . ?
Fe1 N6 2.063(3) . ?
Fe1 N2 2.120(2) . ?
Fe1 N9 2.168(2) . ?
Fe1 N1 2.191(3) . ?
Fe1 N3 2.195(3) . ?
Fe1 N6 2.240(3) 3_766 ?
N4 H4A 0.84(2) . ?
N5 H5A 0.84(2) . ?
N6 N7 1.167(4) . ?
N7 N8 1.148(4) . ?
N9 N10 1.172(4) . ?
N10 N11 1.170(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
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 114.0(4) . . ?
C4 C5 C6 123.7(3) . . ?
N4 C6 N2 123.0(3) . . ?
N4 C6 C5 122.8(3) . . ?
N2 C6 C5 114.1(3) . . ?
N5 C7 N2 122.7(3) . . ?
N5 C7 C8 123.2(3) . . ?
N2 C7 C8 114.1(3) . . ?
N3 C8 C9 122.6(4) . . ?
N3 C8 C7 114.3(4) . . ?
C9 C8 C7 123.1(4) . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N3 C12 C11 123.1(4) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
F1 B1 F2 110.4(3) . . ?
F1 B1 N5 111.0(6) . . ?
F2 B1 N5 109.8(6) . . ?
F1 B1 N4 110.7(6) . . ?
F2 B1 N4 110.1(5) . . ?
N5 B1 N4 104.7(3) . . ?
N6 Fe1 N2 169.95(10) . . ?
N6 Fe1 N9 92.72(10) . . ?
N2 Fe1 N9 97.32(10) . . ?
N6 Fe1 N1 105.46(14) . . ?
N2 Fe1 N1 73.94(12) . . ?
N9 Fe1 N1 90.4(2) . . ?
N6 Fe1 N3 107.17(14) . . ?
N2 Fe1 N3 73.87(11) . . ?
N9 Fe1 N3 88.4(2) . . ?
N1 Fe1 N3 147.37(10) . . ?
N6 Fe1 N6 78.00(10) . 3_766 ?
N2 Fe1 N6 91.98(9) . 3_766 ?
N9 Fe1 N6 170.63(11) . 3_766 ?
N1 Fe1 N6 93.25(13) . 3_766 ?
N3 Fe1 N6 93.08(13) . 3_766 ?
C1 N1 C5 117.6(4) . . ?
C1 N1 Fe1 124.9(3) . . ?
C5 N1 Fe1 117.5(3) . . ?
C7 N2 C6 119.3(2) . . ?
C7 N2 Fe1 120.1(2) . . ?
C6 N2 Fe1 120.4(2) . . ?
C12 N3 C8 118.0(4) . . ?
C12 N3 Fe1 124.4(3) . . ?
C8 N3 Fe1 117.6(3) . . ?
C6 N4 B1 122.9(4) . . ?
C6 N4 H4A 116(3) . . ?
B1 N4 H4A 121(3) . . ?
C7 N5 B1 123.1(4) . . ?
C7 N5 H5A 119(3) . . ?
B1 N5 H5A 117(3) . . ?
N7 N6 Fe1 129.1(2) . . ?
N7 N6 Fe1 127.9(2) . 3_766 ?
Fe1 N6 Fe1 102.00(10) . 3_766 ?
N8 N7 N6 179.4(5) . . ?
N10 N9 Fe1 120.3(2) . . ?
N11 N10 N9 177.1(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.1(7) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 N1 -0.5(5) . . . . ?
C3 C4 C5 C6 178.7(4) . . . . ?
N1 C5 C6 N4 178.8(3) . . . . ?
C4 C5 C6 N4 -0.5(6) . . . . ?
N1 C5 C6 N2 -1.5(4) . . . . ?
C4 C5 C6 N2 179.3(3) . . . . ?
N5 C7 C8 N3 -178.5(3) . . . . ?
N2 C7 C8 N3 0.8(5) . . . . ?
N5 C7 C8 C9 0.8(6) . . . . ?
N2 C7 C8 C9 -179.8(3) . . . . ?
N3 C8 C9 C10 1.0(5) . . . . ?
C7 C8 C9 C10 -178.2(4) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 -1.8(6) . . . . ?
C10 C11 C12 N3 2.5(6) . . . . ?
C2 C1 N1 C5 1.6(6) . . . . ?
C2 C1 N1 Fe1 -179.1(3) . . . . ?
C4 C5 N1 C1 -0.8(6) . . . . ?
C6 C5 N1 C1 180.0(3) . . . . ?
C4 C5 N1 Fe1 179.9(3) . . . . ?
C6 C5 N1 Fe1 0.6(4) . . . . ?
N5 C7 N2 C6 -5.5(4) . . . . ?
C8 C7 N2 C6 175.1(3) . . . . ?
N5 C7 N2 Fe1 179.7(2) . . . . ?
C8 C7 N2 Fe1 0.4(4) . . . . ?
N4 C6 N2 C7 6.7(5) . . . . ?
C5 C6 N2 C7 -173.0(3) . . . . ?
N4 C6 N2 Fe1 -178.6(2) . . . . ?
C5 C6 N2 Fe1 1.7(4) . . . . ?
C11 C12 N3 C8 -1.4(6) . . . . ?
C11 C12 N3 Fe1 179.2(3) . . . . ?
C9 C8 N3 C12 -0.5(6) . . . . ?
C7 C8 N3 C12 178.9(3) . . . . ?
C9 C8 N3 Fe1 179.0(3) . . . . ?
C7 C8 N3 Fe1 -1.6(4) . . . . ?
N2 C6 N4 B1 8.5(5) . . . . ?
C5 C6 N4 B1 -171.8(3) . . . . ?
F1 B1 N4 C6 -140.2(4) . . . . ?
F2 B1 N4 C6 97.4(5) . . . . ?
N5 B1 N4 C6 -20.5(4) . . . . ?
N2 C7 N5 B1 -10.8(5) . . . . ?
C8 C7 N5 B1 168.5(3) . . . . ?
F1 B1 N5 C7 141.2(5) . . . . ?
F2 B1 N5 C7 -96.4(5) . . . . ?
N4 B1 N5 C7 21.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 N11 0.95 2.54 3.463(5) 162.9 3_666 yes
C9 H9 N11 0.95 2.49 3.405(5) 163.1 2_645 yes
N4 H4A N11 0.84(2) 2.09(3) 2.897(7) 160(4) 3_666 yes
N5 H5A N11 0.84(2) 2.05(2) 2.877(7) 165(4) 2_645 yes
C4 H4 N11 0.95 2.54 3.463(5) 162.9 3_666 yes
C9 H9 N11 0.95 2.49 3.405(5) 163.1 2_645 yes
N4 H4A N11 0.84(2) 2.09(3) 2.897(7) 160(4) 3_666 yes
N5 H5A N11 0.84(2) 2.05(2) 2.877(7) 165(4) 2_645 yes

_refine_diff_density_max         2.319
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.121


# start Validation Reply Form

_vrf_DIFMX02_complex_1           
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RESPONSE: The highest peak is 2.32 eA-3, located
at (0.8590,0.5478,0.9648). If assigned a Fe type, it refines
to 2% occupancy and gets coordinated to N9 (2.33 A)
and N8 (2.20 A). It is probably either an artifact 
or a minor (2%) substitutional disorder.
;
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1855287'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[Co2(N3)2(Py2F2BTA)2(N3)2]'
_chemical_name_common            '[Co2(N3)2(Py2F2BTA)2(N3)2]'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C24 H20 B2 F4 Co2 N22'
_chemical_formula_sum            'C24 H20 B2 Co2 F4 N22'
_chemical_formula_weight         832.10

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   11.8492(16)
_cell_length_b                   10.2697(14)
_cell_length_c                   13.9894(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.402(2)
_cell_angle_gamma                90
_cell_volume                     1624.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9460
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.21

_exptl_crystal_description       Blocks
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    1.103
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5798
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_process_details   'TWINABS v.2012/1 (Bruker,2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4517
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.801
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4517
_reflns_number_gt                3392
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0998P)²+0.8097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4517
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8738(6) 0.5731(6) 0.6921(4) 0.0329(16) Uani 1 1 d . . . . .
H1 H 0.940906 0.626163 0.696998 0.039 Uiso 1 1 calc R U . . .
C2 C 0.8422(7) 0.5492(7) 0.7780(6) 0.042(2) Uani 1 1 d . . . . .
H2 H 0.889232 0.582583 0.840573 0.050 Uiso 1 1 calc R U . . .
C3 C 0.7429(7) 0.4773(8) 0.7730(6) 0.0377(18) Uani 1 1 d . . . . .
H3 H 0.718846 0.462036 0.830989 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6781(5) 0.4271(5) 0.6794(7) 0.0337(15) Uani 1 1 d . . . . .
H4 H 0.608824 0.376963 0.672709 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7159(6) 0.4512(6) 0.5980(6) 0.0273(14) Uani 1 1 d . . . . .
C6 C 0.6551(4) 0.4010(5) 0.4948(4) 0.0248(11) Uani 1 1 d . . . . .
C7 C 0.6526(4) 0.4113(5) 0.3285(4) 0.0251(11) Uani 1 1 d . . . . .
C8 C 0.7145(6) 0.4679(6) 0.2597(6) 0.0239(14) Uani 1 1 d . . . . .
C9 C 0.6734(5) 0.4506(5) 0.1557(6) 0.0307(17) Uani 1 1 d . . . . .
H9 H 0.603118 0.402857 0.125519 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7375(7) 0.5046(6) 0.0985(6) 0.0396(18) Uani 1 1 d . . . . .
H10 H 0.711098 0.495686 0.027685 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8388(7) 0.5709(6) 0.1436(5) 0.0365(18) Uani 1 1 d . . . . .
H11 H 0.885215 0.606686 0.105283 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8726(6) 0.5851(6) 0.2465(4) 0.0313(15) Uani 1 1 d . . . . .
H12 H 0.941976 0.633717 0.278037 0.038 Uiso 1 1 calc R U . . .
B1 B 0.5063(5) 0.2632(5) 0.3719(12) 0.0296(15) Uani 1 1 d . . . . .
Co1 Co 0.86107(5) 0.54587(6) 0.46536(5) 0.0219(2) Uani 1 1 d . . . . .
F1 F 0.3847(3) 0.2690(3) 0.3416(6) 0.0390(8) Uani 1 1 d . . . . .
F2 F 0.5441(3) 0.1353(3) 0.3759(3) 0.0433(8) Uani 1 1 d . . . . .
N1 N 0.8142(5) 0.5248(5) 0.6028(4) 0.0260(11) Uani 1 1 d . . . . .
N2 N 0.7066(3) 0.4370(4) 0.4251(3) 0.0233(8) Uani 1 1 d . . . . .
N3 N 0.8119(5) 0.5335(5) 0.3032(4) 0.0242(11) Uani 1 1 d . . . . .
N4 N 0.5601(4) 0.3297(4) 0.4745(3) 0.0293(10) Uani 1 1 d . . . . .
N5 N 0.5567(4) 0.3413(5) 0.2991(4) 0.0312(10) Uani 1 1 d . . . . .
N6 N 1.0281(3) 0.6258(4) 0.5086(4) 0.0298(9) Uani 1 1 d . . . . .
N7 N 1.0562(4) 0.7352(4) 0.5077(9) 0.0354(13) Uani 1 1 d . . . . .
N8 N 1.0829(6) 0.8418(6) 0.5089(8) 0.088(2) Uani 1 1 d . . . . .
N9 N 0.7825(4) 0.7370(3) 0.4479(10) 0.0284(10) Uani 1 1 d . . . . .
N10 N 0.6794(4) 0.7466(3) 0.4218(9) 0.0245(10) Uani 1 1 d . . . . .
N11 N 0.5765(4) 0.7588(4) 0.3979(9) 0.0403(13) Uani 1 1 d . . . . .
H4A H 0.528(6) 0.317(6) 0.521(5) 0.042(17) Uiso 1 1 d . . . . .
H5A H 0.525(6) 0.333(6) 0.238(5) 0.05(2) Uiso 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
C1 N1 1.334(7) . ?
C1 C2 1.383(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(13) . ?
C4 H4 0.9500 . ?
C5 N1 1.373(8) . ?
C5 C6 1.499(9) . ?
C6 N4 1.301(6) . ?
C6 N2 1.347(7) . ?
C7 N5 1.303(6) . ?
C7 N2 1.337(7) . ?
C7 C8 1.492(9) . ?
C8 N3 1.317(8) . ?
C8 C9 1.400(12) . ?
C9 C10 1.373(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.360(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(10) . ?
C11 H11 0.9500 . ?
C12 N3 1.330(8) . ?
C12 H12 0.9500 . ?
B1 F1 1.376(7) . ?
B1 F2 1.383(6) . ?
B1 N4 1.545(15) . ?
B1 N5 1.550(15) . ?
Co1 N6 2.060(4) . ?
Co1 N2 2.074(4) . ?
Co1 N9 2.155(4) . ?
Co1 N6 2.163(4) 3_766 ?
Co1 N1 2.166(5) . ?
Co1 N3 2.170(5) . ?
N4 H4A 0.86(6) . ?
N5 H5A 0.82(7) . ?
N6 N7 1.173(6) . ?
N7 N8 1.138(7) . ?
N9 N10 1.170(6) . ?
N10 N11 1.170(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
N1 C1 C2 122.9(6) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 117.8(7) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 N1 123.0(6) . . ?
C4 C5 C6 123.9(5) . . ?
N1 C5 C6 113.1(6) . . ?
N4 C6 N2 123.1(5) . . ?
N4 C6 C5 122.6(5) . . ?
N2 C6 C5 114.3(4) . . ?
N5 C7 N2 122.5(5) . . ?
N5 C7 C8 124.2(5) . . ?
N2 C7 C8 113.3(5) . . ?
N3 C8 C9 122.0(6) . . ?
N3 C8 C7 115.6(6) . . ?
C9 C8 C7 122.4(6) . . ?
C10 C9 C8 118.2(5) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 118.5(7) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 122.6(6) . . ?
N3 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
F1 B1 F2 110.5(4) . . ?
F1 B1 N4 111.7(11) . . ?
F2 B1 N4 110.1(8) . . ?
F1 B1 N5 110.4(9) . . ?
F2 B1 N5 109.5(9) . . ?
N4 B1 N5 104.4(4) . . ?
N6 Co1 N2 170.86(15) . . ?
N6 Co1 N9 90.86(16) . . ?
N2 Co1 N9 98.28(15) . . ?
N6 Co1 N6 78.10(16) . 3_766 ?
N2 Co1 N6 92.76(14) . 3_766 ?
N9 Co1 N6 168.96(15) . 3_766 ?
N6 Co1 N1 105.0(2) . . ?
N2 Co1 N1 75.36(18) . . ?
N9 Co1 N1 88.6(4) . . ?
N6 Co1 N1 94.2(2) 3_766 . ?
N6 Co1 N3 105.4(2) . . ?
N2 Co1 N3 75.23(18) . . ?
N9 Co1 N3 87.9(4) . . ?
N6 Co1 N3 95.0(2) 3_766 . ?
N1 Co1 N3 149.51(15) . . ?
C1 N1 C5 117.0(6) . . ?
C1 N1 Co1 126.2(5) . . ?
C5 N1 Co1 116.8(4) . . ?
C7 N2 C6 119.6(4) . . ?
C7 N2 Co1 119.9(3) . . ?
C6 N2 Co1 120.3(3) . . ?
C8 N3 C12 118.9(6) . . ?
C8 N3 Co1 116.0(4) . . ?
C12 N3 Co1 125.1(4) . . ?
C6 N4 B1 122.8(6) . . ?
C6 N4 H4A 118(4) . . ?
B1 N4 H4A 119(4) . . ?
C7 N5 B1 123.3(6) . . ?
C7 N5 H5A 118(5) . . ?
B1 N5 H5A 119(5) . . ?
N7 N6 Co1 129.0(3) . . ?
N7 N6 Co1 128.5(3) . 3_766 ?
Co1 N6 Co1 101.90(16) . 3_766 ?
N8 N7 N6 178.4(14) . . ?
N10 N9 Co1 119.2(3) . . ?
N9 N10 N11 178.0(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.7(11) . . . . ?
C1 C2 C3 C4 1.7(12) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C3 C4 C5 N1 -1.1(9) . . . . ?
C3 C4 C5 C6 179.0(7) . . . . ?
C4 C5 C6 N4 0.2(9) . . . . ?
N1 C5 C6 N4 -179.7(5) . . . . ?
C4 C5 C6 N2 179.6(6) . . . . ?
N1 C5 C6 N2 -0.4(7) . . . . ?
N5 C7 C8 N3 -178.4(5) . . . . ?
N2 C7 C8 N3 0.2(8) . . . . ?
N5 C7 C8 C9 0.4(9) . . . . ?
N2 C7 C8 C9 179.0(5) . . . . ?
N3 C8 C9 C10 -0.2(9) . . . . ?
C7 C8 C9 C10 -178.9(7) . . . . ?
C8 C9 C10 C11 1.0(9) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C10 C11 C12 N3 1.9(11) . . . . ?
C2 C1 N1 C5 1.6(9) . . . . ?
C2 C1 N1 Co1 -176.1(6) . . . . ?
C4 C5 N1 C1 0.3(9) . . . . ?
C6 C5 N1 C1 -179.8(5) . . . . ?
C4 C5 N1 Co1 178.2(5) . . . . ?
C6 C5 N1 Co1 -1.8(7) . . . . ?
N5 C7 N2 C6 -6.8(7) . . . . ?
C8 C7 N2 C6 174.5(5) . . . . ?
N5 C7 N2 Co1 178.6(4) . . . . ?
C8 C7 N2 Co1 -0.1(6) . . . . ?
N4 C6 N2 C7 7.3(7) . . . . ?
C5 C6 N2 C7 -172.0(5) . . . . ?
N4 C6 N2 Co1 -178.1(4) . . . . ?
C5 C6 N2 Co1 2.6(6) . . . . ?
C9 C8 N3 C12 0.2(10) . . . . ?
C7 C8 N3 C12 179.1(5) . . . . ?
C9 C8 N3 Co1 -179.1(5) . . . . ?
C7 C8 N3 Co1 -0.2(7) . . . . ?
C11 C12 N3 C8 -1.1(10) . . . . ?
C11 C12 N3 Co1 178.1(5) . . . . ?
N2 C6 N4 B1 8.8(8) . . . . ?
C5 C6 N4 B1 -172.0(5) . . . . ?
F1 B1 N4 C6 -140.3(7) . . . . ?
F2 B1 N4 C6 96.6(8) . . . . ?
N5 B1 N4 C6 -20.9(6) . . . . ?
N2 C7 N5 B1 -9.8(8) . . . . ?
C8 C7 N5 B1 168.7(6) . . . . ?
F1 B1 N5 C7 141.8(8) . . . . ?
F2 B1 N5 C7 -96.3(8) . . . . ?
N4 B1 N5 C7 21.6(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 N11 0.95 2.54 3.459(7) 163.3 3_666 yes
C9 H9 N11 0.95 2.53 3.447(7) 162.0 2_645 yes
N4 H4A N11 0.86(6) 2.07(7) 2.892(11) 162(6) 3_666 yes
N5 H5A N11 0.82(7) 2.07(7) 2.863(12) 161(7) 2_645 yes
C4 H4 N11 0.95 2.54 3.459(7) 163.3 3_666 yes
C9 H9 N11 0.95 2.53 3.447(7) 162.0 2_645 yes
N4 H4A N11 0.86(6) 2.07(7) 2.892(11) 162(6) 3_666 yes
N5 H5A N11 0.82(7) 2.07(7) 2.863(12) 161(7) 2_645 yes

_refine_diff_density_max         2.865
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.132




# start Validation Reply Form


_vrf_PLAT094_complex_2           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.35 Report
RESPONSE: The highest peak is 2.86 eA-3,
located at (0.1411,0.0457,0.5360), 1.90 A from H2.
The peak is probably too close to H2 (1.75 A) and 
other C-H groups to be a water molecule or any other
atom fully occupied. 
If assigned a Co type, it refines to 5% occupancy 
and gets coordinated to N9 (2.41 A) and N8 (2.18 A).
Therefore - if not an artifact - it could be a minor 
disorder with 5% unit cells having this additional Co 
coordinated, but no surrounding pyridine fragments -
they would be too close - and with the rest 95% unit cells
without this Co, the way it is modelled now.
If assigned O type, it refines to 20% occupancy.
;

_vrf_DIFMX02_complex_2           
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RESPONSE: The highest peak is 2.86 eA-3,
located at (0.1411,0.0457,0.5360), 1.90 A from H2.
The peak is probably too close to H2 (1.75 A) and 
other C-H groups to be a water molecule or any other
atom fully occupied. 
If assigned a Co type, it refines to 5% occupancy 
and gets coordinated to N9 (2.41 A) and N8 (2.18 A).
Therefore - if not an artifact - it could be a minor 
disorder with 5% unit cells having this additional Co 
coordinated, but no surrounding pyridine fragments -
they would be too close - and with the rest 95% unit cells
without this Co, the way it is modelled now.
If assigned O type, it refines to 20% occupancy.
;

_vrf_PLAT097_complex_2           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.87 eA-3  
RESPONSE: The highest peak is 2.86 eA-3,
located at (0.1411,0.0457,0.5360), 1.90 A from H2.
The peak is probably too close to H2 (1.75 A) and 
other C-H groups to be a water molecule or any other
atom fully occupied. 
If assigned a Co type, it refines to 5% occupancy 
and gets coordinated to N9 (2.41 A) and N8 (2.18 A).
Therefore - if not an artifact - it could be a minor 
disorder with 5% unit cells having this additional Co 
coordinated, but no surrounding pyridine fragments -
they would be too close - and with the rest 95% unit cells
without this Co, the way it is modelled now.
If assigned O type, it refines to 20% occupancy.
;

_vrf_PLAT930_complex_2           
;
PROBLEM: Check Twin Law ( 1 0  0  )[ 4 0  1  ] Estimated BASF       0.14   
RESPONSE: The crystal was twinned and the structure 
refined using HKLF5 data with two domains.
;

# end Validation Reply Form


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_exptl_crystal_preparation       'Magnetic properties'
