# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_FeRuptz_BF4_250K
_database_code_depnum_ccdc_archive 'CCDC 2256112'
loop_
_audit_author_name
_audit_author_address
'Francisco Javier Valverde-Munoz and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), Rennes, France
France
;
_audit_update_record             
;
2023-04-13 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H48 Fe0.65 N24 Ru0.35, 2(B1 F4)'
_chemical_formula_sum            'C24 H48 B2 F8 Fe0.65 N24 Ru0.35'
_chemical_formula_weight         918.16
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C24 H48 B2 F8 Fe0.64 Ru0.36 N24'
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.8178(3)
_cell_length_b                   10.8178(3)
_cell_length_c                   33.0213(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3346.6(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3625
_cell_measurement_temperature    250.0(3)
_cell_measurement_theta_max      23.6270
_cell_measurement_theta_min      3.2740
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1423
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -12 -6 0.1599
1 13 1 0.1166
-14 12 0 0.0885
-14 2 -1 0.0916
12 1 2 0.1091
15 -9 1 0.0939
0 0 47 0.0098
0 0 -47 0.0180

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.5870 -12.2206 -6.2096 -0.2758 0.9260 0.2578
0.5222 12.9293 1.4616 0.1737 -0.9283 -0.3287
-14.0678 12.1449 -0.2721 0.0074 -0.0267 -0.9996
-14.2245 2.3601 -1.3512 -0.1214 0.6620 -0.7396
12.4026 1.4712 1.5610 0.1518 -0.8224 0.5484
15.1835 -8.8572 0.7548 0.0472 -0.2665 0.9627
-0.1993 -0.3383 46.5247 0.9831 0.1830 0.0093
0.1993 0.3383 -46.5247 -0.9831 -0.1830 -0.0093

_exptl_special_details           
;
 This is a high symmetry high spin phase of [Ru0.35Fe0.65(ptz)6](BF4)2.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            12171
_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         26.983
_diffrn_reflns_theta_min         3.289
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_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    -14.00  13.00   1.00   22.50    --    1.02  77.00-120.00   27
  2  ω      8.00  35.00   1.00   22.50    --    1.02 -99.00 150.00   27
  3  ω    -95.00 -38.00   1.00   45.00    --  -33.66 178.00 -90.00   57
  4  ω     21.00 106.00   1.00   45.00    --   35.69  57.00-180.00   85
  5  ω     55.00  80.00   1.00   45.00    --   35.69 -99.00   0.00   25
  6  ω     13.00  94.00   1.00   45.00    --   35.69  57.00-120.00   81
  7  ω    -19.00  29.00   1.00   45.00    --   35.69 -99.00   0.00   48
  8  ω     19.00  77.00   1.00   45.00    --   35.69 -99.00  90.00   58
  9  ω      9.00  99.00   1.00   45.00    --   35.69-136.00 -23.00   90
 10  ω    -17.00 111.00   1.00   45.00    --   35.69  19.00 150.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082949000
_diffrn_orient_matrix_UB_12      0.0106971000
_diffrn_orient_matrix_UB_13      0.0212432000
_diffrn_orient_matrix_UB_21      -0.0584252000
_diffrn_orient_matrix_UB_22      -0.0698002000
_diffrn_orient_matrix_UB_23      0.0031765000
_diffrn_orient_matrix_UB_31      0.0474331000
_diffrn_orient_matrix_UB_32      -0.0273596000
_diffrn_orient_matrix_UB_33      0.0002035000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1503
_reflns_number_total             1629
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Mercury 2022.3.0 (Macrae et al., 2020)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.113
_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)+(0.0523P)²+4.8683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Fe1, Ru1}
3. Restrained distances
 C3'-C4'
 1.55 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F2') \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F1')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4') \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Fe1) = Uanis(Ru1)
5. Others
 Sof(H2AA)=Sof(H2AB)=Sof(C4')=Sof(H4'A)=Sof(H4'B)=Sof(H4'C)=Sof(C3')=Sof(H3'A)=
 Sof(H3'B)=1-FVAR(1)
 Sof(H2BC)=Sof(H2BD)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(H4C)=FVAR(1)
 Fixed Sof: Fe1(0.10833) F2'(0.36) F1(0.21333) F2(0.64) F1'(0.12) Ru1(0.05833)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2BC,H2BD), C2(H2AA,H2AB), C3(H3A,H3B), C3'(H3'A,H3'B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
6.c Idealised Me refined as rotating group:
 C4'(H4'A,H4'B,H4'C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.6667 0.3333 0.3333 0.0340(2) Uani 0.65 6 d S T P A 3
N1 N 0.5390(2) 0.3867(2) 0.29634(6) 0.0483(5) Uani 1 1 d . . . . .
N4 N 0.3685(2) 0.3941(2) 0.26560(7) 0.0542(6) Uani 1 1 d . . . . .
N3 N 0.4909(3) 0.5017(3) 0.25135(9) 0.0729(8) Uani 1 1 d . . . . .
N2 N 0.5935(3) 0.4972(3) 0.26990(8) 0.0694(7) Uani 1 1 d . . . . .
C1 C 0.3999(3) 0.3254(3) 0.29301(8) 0.0519(6) Uani 1 1 d . . . . .
H1 H 0.3332 0.2454 0.3078 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2284(3) 0.3710(4) 0.25221(11) 0.0731(9) Uani 1 1 d . . . . .
H2BC H 0.2212 0.4555 0.2589 0.088 Uiso 0.831(12) 1 calc R U P B 8
H2BD H 0.1527 0.2895 0.2669 0.088 Uiso 0.831(12) 1 calc R U P B 8
H2AA H 0.1717 0.3598 0.2765 0.088 Uiso 0.169(12) 1 calc R U P B 7
H2AB H 0.2446 0.4585 0.2386 0.088 Uiso 0.169(12) 1 calc R U P B 7
F2' F 0.1243(13) 0.0259(13) 0.3116(4) 0.135(5) Uani 0.36 1 d . U P . .
C3 C 0.2067(6) 0.3435(7) 0.20780(16) 0.090(2) Uani 0.831(12) 1 d . . P B 8
H3A H 0.1133 0.3306 0.2002 0.108 Uiso 0.831(12) 1 calc R U P B 8
H3B H 0.2799 0.4270 0.1932 0.108 Uiso 0.831(12) 1 calc R U P B 8
C4' C 0.217(5) 0.248(6) 0.1876(11) 0.084(11) Uani 0.169(12) 1 d D U P B 7
H4'A H 0.2611 0.3385 0.1735 0.127 Uiso 0.169(12) 1 calc R U P B 7
H4'B H 0.1437 0.1748 0.1704 0.127 Uiso 0.169(12) 1 calc R U P B 7
H4'C H 0.2881 0.2216 0.1939 0.127 Uiso 0.169(12) 1 calc R U P B 7
F1 F 0.0000 0.0000 0.2814(2) 0.176(4) Uani 0.64 3 d S TU P . .
B1 B 0.0000 0.0000 0.3231(2) 0.0623(14) Uani 1 3 d S T P . .
F2 F 0.1333(6) 0.0663(8) 0.3344(2) 0.149(3) Uani 0.64 1 d . U P . .
F1' F 0.0000 0.0000 0.3662(5) 0.155(5) Uani 0.36 3 d S TU P . .
Ru1 Ru 0.6667 0.3333 0.3333 0.0340(2) Uani 0.35 6 d S T P A 4
C3' C 0.147(3) 0.260(3) 0.2272(8) 0.088(9) Uani 0.169(12) 1 d D U P B 7
H3'A H 0.0623 0.2653 0.2200 0.106 Uiso 0.169(12) 1 calc R U P B 7
H3'B H 0.1148 0.1715 0.2426 0.106 Uiso 0.169(12) 1 calc R U P B 7
C4 C 0.2140(14) 0.2150(15) 0.1952(3) 0.142(6) Uani 0.831(12) 1 d . U P B 8
H4A H 0.1821 0.1913 0.1674 0.212 Uiso 0.831(12) 1 calc R U P B 8
H4B H 0.1529 0.1354 0.2127 0.212 Uiso 0.831(12) 1 calc R U P B 8
H4C H 0.3116 0.2347 0.1975 0.212 Uiso 0.831(12) 1 calc R U P B 8


_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 N1 2.128(2) 2_655 ?
Fe1 N1 2.128(2) 16_655 ?
Fe1 N1 2.128(2) 3_665 ?
Fe1 N1 2.128(2) 17 ?
Fe1 N1 2.128(2) 18_545 ?
Fe1 N1 2.128(2) . ?
N1 N2 1.355(3) . ?
N1 C1 1.311(3) . ?
N4 N3 1.337(3) . ?
N4 C1 1.318(3) . ?
N4 C2 1.475(3) . ?
N3 N2 1.290(3) . ?
C1 H1 0.9400 . ?
C2 H2BC 0.9800 . ?
C2 H2BD 0.9800 . ?
C2 H2AA 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 C3 1.491(6) . ?
C2 C3' 1.36(3) . ?
F2' B1 1.286(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.490(13) . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C4' H4'C 0.9700 . ?
C4' C3' 1.547(10) . ?
F1 B1 1.376(10) . ?
B1 F2' 1.286(11) 3 ?
B1 F2' 1.286(11) 2 ?
B1 F2 1.304(6) . ?
B1 F2 1.304(6) 3 ?
B1 F2 1.304(6) 2 ?
B1 F1' 1.424(16) . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?

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 Fe1 N1 90.34(8) 2_655 3_665 ?
N1 Fe1 N1 90.34(8) 16_655 18_545 ?
N1 Fe1 N1 89.66(8) 2_655 18_545 ?
N1 Fe1 N1 89.66(8) . 18_545 ?
N1 Fe1 N1 180.0 . 16_655 ?
N1 Fe1 N1 90.35(8) 16_655 17 ?
N1 Fe1 N1 89.66(8) 2_655 16_655 ?
N1 Fe1 N1 90.34(8) 2_655 . ?
N1 Fe1 N1 89.66(8) 3_665 16_655 ?
N1 Fe1 N1 180.0 2_655 17 ?
N1 Fe1 N1 90.35(8) 18_545 17 ?
N1 Fe1 N1 90.34(8) 3_665 . ?
N1 Fe1 N1 89.66(8) 3_665 17 ?
N1 Fe1 N1 180.0 3_665 18_545 ?
N1 Fe1 N1 89.66(8) . 17 ?
N2 N1 Fe1 123.67(16) . . ?
C1 N1 Fe1 130.37(18) . . ?
C1 N1 N2 106.0(2) . . ?
N3 N4 C2 121.8(2) . . ?
C1 N4 N3 108.1(2) . . ?
C1 N4 C2 130.0(3) . . ?
N2 N3 N4 107.2(2) . . ?
N3 N2 N1 109.7(2) . . ?
N1 C1 N4 109.1(2) . . ?
N1 C1 H1 125.5 . . ?
N4 C1 H1 125.5 . . ?
N4 C2 H2BC 109.2 . . ?
N4 C2 H2BD 109.2 . . ?
N4 C2 H2AA 107.5 . . ?
N4 C2 H2AB 107.5 . . ?
N4 C2 C3 112.0(3) . . ?
H2BC C2 H2BD 107.9 . . ?
H2AA C2 H2AB 107.0 . . ?
C3 C2 H2BC 109.2 . . ?
C3 C2 H2BD 109.2 . . ?
C3' C2 N4 119.1(11) . . ?
C3' C2 H2AA 107.5 . . ?
C3' C2 H2AB 107.5 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.5(7) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H4'A C4' H4'B 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C3' C4' H4'A 109.5 . . ?
C3' C4' H4'B 109.5 . . ?
C3' C4' H4'C 109.5 . . ?
F2' B1 F2' 111.8(7) 3 2 ?
F2' B1 F2' 111.8(6) 3 . ?
F2' B1 F2' 111.8(6) . 2 ?
F2' B1 F1 72.9(7) 3 . ?
F2' B1 F1 72.9(7) 2 . ?
F2' B1 F1 72.9(7) . . ?
F2' B1 F2 105.5(9) . 3 ?
F2' B1 F2 105.5(9) 3 2 ?
F2' B1 F2 38.4(5) 3 3 ?
F2' B1 F2 38.4(5) . . ?
F2' B1 F2 140.3(8) 3 . ?
F2' B1 F2 38.4(5) 2 2 ?
F2' B1 F2 140.3(8) . 2 ?
F2' B1 F2 140.3(8) 2 3 ?
F2' B1 F2 105.5(9) 2 . ?
F2' B1 F1' 107.1(7) . . ?
F2' B1 F1' 107.1(7) 2 . ?
F2' B1 F1' 107.1(7) 3 . ?
F1 B1 F1' 180.0 . . ?
F2 B1 F1 106.8(4) . . ?
F2 B1 F1 106.8(4) 3 . ?
F2 B1 F1 106.8(4) 2 . ?
F2 B1 F2 112.0(4) . 2 ?
F2 B1 F2 112.0(4) . 3 ?
F2 B1 F2 112.0(4) 3 2 ?
F2 B1 F1' 73.2(4) 3 . ?
F2 B1 F1' 73.2(4) 2 . ?
F2 B1 F1' 73.2(4) . . ?
C2 C3' C4' 118(3) . . ?
C2 C3' H3'A 107.9 . . ?
C2 C3' H3'B 107.9 . . ?
C4' C3' H3'A 107.9 . . ?
C4' C3' H3'B 107.9 . . ?
H3'A C3' H3'B 107.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 N3 178.91(19) . . . . ?
Fe1 N1 C1 N4 -178.75(16) . . . . ?
N4 N3 N2 N1 0.0(3) . . . . ?
N4 C2 C3 C4 59.8(8) . . . . ?
N4 C2 C3' C4' -54(4) . . . . ?
N3 N4 C1 N1 -0.2(3) . . . . ?
N3 N4 C2 C3 61.1(5) . . . . ?
N3 N4 C2 C3' 107.3(15) . . . . ?
N2 N1 C1 N4 0.3(3) . . . . ?
C1 N1 N2 N3 -0.2(3) . . . . ?
C1 N4 N3 N2 0.1(3) . . . . ?
C1 N4 C2 C3 -122.5(4) . . . . ?
C1 N4 C2 C3' -76.2(16) . . . . ?
C2 N4 N3 N2 177.2(3) . . . . ?
C2 N4 C1 N1 -177.1(3) . . . . ?
C3 C2 C3' C4' 38(3) . . . . ?
C3' C2 C3 C4 -49.9(17) . . . . ?

_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 1.041
_oxdiff_exptl_absorpt_empirical_full_min 0.963
_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_FeRuptz_BF4_80K_quench
_database_code_depnum_ccdc_archive 'CCDC 2256113'
loop_
_audit_author_name
_audit_author_address
'Francisco Javier Valverde-Munoz and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), Rennes, France
France
;
_audit_update_record             
;
2023-04-13 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H48 Fe0.65 N24 Ru0.35, 2(B1 F4)'
_chemical_formula_sum            'C24 H48 B2 F8 Fe0.65 N24 Ru0.35'
_chemical_formula_weight         918.16
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C24 H48 B2 F8 Fe0.65 Ru0.35 N24'
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   10.7307(2)
_cell_length_b                   10.7307(2)
_cell_length_c                   31.9228(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3183.37(15)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    80.40(12)
_cell_measurement_theta_max      33.3460
_cell_measurement_theta_min      3.3530
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1423
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -12 -6 0.1599
1 13 1 0.1166
-14 12 -2 0.0885
-14 2 -3 0.0916
12 1 3 0.1091
15 -9 2 0.0939
-1 0 45 0.0098
1 0 -45 0.0180

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.5385 -12.1485 -5.9168 -0.2758 0.9260 0.2578
0.5427 12.8155 1.2031 0.1737 -0.9283 -0.3287
-13.9190 12.0601 -1.9836 0.0074 -0.0267 -0.9996
-14.0933 2.3611 -2.8432 -0.1214 0.6620 -0.7396
12.2950 1.4395 2.7769 0.1518 -0.8224 0.5484
15.0311 -8.8028 2.4998 0.0472 -0.2665 0.9627
-0.7744 0.0331 44.9401 0.9831 0.1830 0.0093
0.7744 -0.0331 -44.9401 -0.9831 -0.1830 -0.0093

_exptl_special_details           
;
This is a high symmetry low spin state phase of a high symmetry high spin phase for 
[Ru0.35Fe0.65(ptz)6](BF4)2 obtrained by putting the crystal in its high symmetry high spin phqse
directly into 80K. 
;

_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            11126
_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         26.995
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      80.40(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_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     13.00  40.00   1.00   22.50    --    1.02 -99.00 -60.00   27
  2  ω    -20.00   7.00   1.00   22.50    --    1.02  77.00 -60.00   27
  3  ω     11.00  37.00   1.00   45.00    --  -33.66  77.00 120.00   26
  4  ω     53.00 104.00   1.00   45.00    --   35.69  57.00   0.00   51
  5  ω     80.00 106.00   1.00   45.00    --   35.69  57.00-120.00   26
  6  ω    -20.00  64.00   1.00   45.00    --   35.69 -99.00 -30.00   84
  7  ω     -7.00  79.00   1.00   45.00    --   35.69 -99.00  60.00   86
  8  ω    -34.00  46.00   1.00   45.00    --   35.69 -57.00-150.00   80
  9  ω     47.00  75.00   1.00   45.00    --   35.69 178.00 -90.00   28
 10  ω     14.00  69.00   1.00   45.00    --   35.69 -77.00 120.00   55
 11  ω     41.00  66.00   1.00   45.00    --   35.69 178.00-120.00   25
 12  ω     89.00 114.00   1.00   45.00    --   35.69 178.00 -30.00   25
 13  ω     37.00 109.00   1.00   45.00    --   35.69  38.00 120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060669897
_diffrn_orient_matrix_UB_12      0.0112332589
_diffrn_orient_matrix_UB_13      0.0219712157
_diffrn_orient_matrix_UB_21      -0.0593648414
_diffrn_orient_matrix_UB_22      -0.0702161080
_diffrn_orient_matrix_UB_23      0.0031017260
_diffrn_orient_matrix_UB_31      0.0476138318
_diffrn_orient_matrix_UB_32      -0.0277614263
_diffrn_orient_matrix_UB_33      0.0010471512
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1471
_reflns_number_total             1545
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Mercury 2022.3.0 (Macrae et al., 2020)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.135
_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)+(0.0189P)²+4.7171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0604
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Fe1, Ru1}
3. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(Ru1)
4. Others
 Fixed Sof: Fe1(0.10833) Ru1(0.05833)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_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 0.6667 0.3333 0.3333 0.00646(10) Uani 0.65 6 d S T P A 3
F2 F 0.90472(10) 0.86256(10) 0.33234(3) 0.0306(3) Uani 1 1 d . . . . .
N1 N 0.71458(12) 0.50648(12) 0.36959(4) 0.0136(3) Uani 1 1 d . . . . .
F1 F 1.0000 1.0000 0.27463(5) 0.0335(4) Uani 1 3 d S T P . .
N4 N 0.72096(13) 0.68820(12) 0.39991(4) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.83555(13) 0.68072(14) 0.41378(4) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.83148(13) 0.57066(13) 0.39554(4) 0.0182(3) Uani 1 1 d . . . . .
C1 C 0.64830(15) 0.58185(15) 0.37306(4) 0.0141(3) Uani 1 1 d . . . . .
H1 H 0.5630 0.5630 0.3587 0.017 Uiso 1 1 calc R U . . .
C2 C 0.69834(17) 0.80788(16) 0.41188(5) 0.0183(3) Uani 1 1 d . . . . .
H2A H 0.6114 0.7965 0.3976 0.022 Uiso 1 1 calc R U . . .
H2B H 0.7815 0.8997 0.4024 0.022 Uiso 1 1 calc R U . . .
C3 C 0.68056(18) 0.81420(17) 0.45870(5) 0.0216(3) Uani 1 1 d . . . . .
H3A H 0.6652 0.8958 0.4651 0.026 Uiso 1 1 calc R U . . .
H3B H 0.7705 0.8327 0.4728 0.026 Uiso 1 1 calc R U . . .
C4 C 0.55574(19) 0.67701(19) 0.47634(5) 0.0275(4) Uani 1 1 d . . . . .
H4A H 0.4668 0.6558 0.4618 0.041 Uiso 1 1 calc R U . . .
H4B H 0.5457 0.6896 0.5063 0.041 Uiso 1 1 calc R U . . .
H4C H 0.5741 0.5971 0.4723 0.041 Uiso 1 1 calc R U . . .
B1 B 1.0000 1.0000 0.31801(10) 0.0165(6) Uani 1 3 d S T P . .
Ru1 Ru 0.6667 0.3333 0.3333 0.00646(10) Uani 0.35 6 d S T P A 4


_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 N1 2.0252(12) 16_655 ?
Fe1 N1 2.0252(12) 3_665 ?
Fe1 N1 2.0252(12) 2_655 ?
Fe1 N1 2.0252(12) 18_545 ?
Fe1 N1 2.0252(12) 17 ?
Fe1 N1 2.0252(12) . ?
F2 B1 1.3862(14) . ?
N1 N2 1.3676(17) . ?
N1 C1 1.3219(18) . ?
F1 B1 1.385(3) . ?
N4 N3 1.3465(17) . ?
N4 C1 1.3249(18) . ?
N4 C2 1.4717(18) . ?
N3 N2 1.2976(17) . ?
C1 H1 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.513(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
B1 F2 1.3861(14) 3_675 ?
B1 F2 1.3861(14) 2_765 ?

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 Fe1 N1 90.56(5) 16_655 17 ?
N1 Fe1 N1 89.43(5) 17 3_665 ?
N1 Fe1 N1 180.0 17 2_655 ?
N1 Fe1 N1 90.57(5) 3_665 2_655 ?
N1 Fe1 N1 90.57(5) 2_655 . ?
N1 Fe1 N1 89.43(5) 16_655 2_655 ?
N1 Fe1 N1 90.57(5) 16_655 18_545 ?
N1 Fe1 N1 89.43(5) 18_545 2_655 ?
N1 Fe1 N1 180.0 16_655 . ?
N1 Fe1 N1 89.43(5) 18_545 . ?
N1 Fe1 N1 89.43(5) 17 . ?
N1 Fe1 N1 90.57(5) 3_665 . ?
N1 Fe1 N1 180.0 18_545 3_665 ?
N1 Fe1 N1 89.43(5) 16_655 3_665 ?
N1 Fe1 N1 90.57(5) 17 18_545 ?
N2 N1 Fe1 123.81(9) . . ?
C1 N1 Fe1 129.92(10) . . ?
C1 N1 N2 106.25(12) . . ?
N3 N4 C2 121.38(12) . . ?
C1 N4 N3 108.85(12) . . ?
C1 N4 C2 129.55(12) . . ?
N2 N3 N4 106.90(12) . . ?
N3 N2 N1 109.57(11) . . ?
N1 C1 N4 108.43(13) . . ?
N1 C1 H1 125.8 . . ?
N4 C1 H1 125.8 . . ?
N4 C2 H2A 109.2 . . ?
N4 C2 H2B 109.2 . . ?
N4 C2 C3 112.04(12) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C2 C3 C4 113.13(13) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F2 B1 F2 109.68(13) 2_765 . ?
F2 B1 F2 109.68(13) 3_675 . ?
F2 B1 F2 109.68(13) 2_765 3_675 ?
F1 B1 F2 109.26(13) . . ?
F1 B1 F2 109.26(13) . 2_765 ?
F1 B1 F2 109.26(13) . 3_675 ?

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
Fe1 N1 N2 N3 178.35(9) . . . . ?
Fe1 N1 C1 N4 -178.37(9) . . . . ?
N4 N3 N2 N1 0.27(16) . . . . ?
N4 C2 C3 C4 -58.40(17) . . . . ?
N3 N4 C1 N1 0.07(16) . . . . ?
N3 N4 C2 C3 -61.46(18) . . . . ?
N2 N1 C1 N4 0.10(16) . . . . ?
C1 N1 N2 N3 -0.23(16) . . . . ?
C1 N4 N3 N2 -0.21(16) . . . . ?
C1 N4 C2 C3 124.61(16) . . . . ?
C2 N4 N3 N2 -175.27(13) . . . . ?
C2 N4 C1 N1 174.59(13) . . . . ?

_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 1.054
_oxdiff_exptl_absorpt_empirical_full_min 0.935
_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_FeRuptz_BF4_80K
_database_code_depnum_ccdc_archive 'CCDC 2256114'
loop_
_audit_author_name
_audit_author_address
'Francisco Javier Valverde-Munoz and Elzbieta Trzop'
;Univ Rennes, CNRS, IPR (Institut de Physique de Rennes), Rennes, France
France
;
_audit_update_record             
;
2023-04-13 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H48 Fe0.65 N24 Ru0.35, 2(B F4)'
_chemical_formula_sum            'C24 H48 B2 F8 Fe0.65 N24 Ru0.35'
_chemical_formula_weight         918.16
_chemical_melting_point          'not measured'
_chemical_oxdiff_formula         'C24 H48 B2 F8 Fe0.64 N24 Ru0.36'
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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                   11.7873(13)
_cell_length_b                   10.8372(6)
_cell_length_c                   21.595(3)
_cell_angle_alpha                90.927(7)
_cell_angle_beta                 131.808(15)
_cell_angle_gamma                89.563(7)
_cell_volume                     2055.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2716
_cell_measurement_temperature    80.7(7)
_cell_measurement_theta_max      26.2510
_cell_measurement_theta_min      3.3930
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             949
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 12 -2 0.1599
5 -13 4 0.1166
-6 -12 -4 0.0885
-9 -2 -7 0.0916
9 -2 8 0.1091
8 9 6 0.0939
14 0 -29 0.0098
-14 0 29 0.0180

_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.028
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.7706 12.3186 -1.6018 -0.2758 0.9260 0.2578
4.8463 -13.0119 4.1516 0.1737 -0.9283 -0.3287
-5.6231 -12.1003 -4.4877 0.0074 -0.0267 -0.9996
-9.1241 -2.2550 -7.4922 -0.1214 0.6620 -0.7396
9.1786 -1.5842 7.5836 0.1518 -0.8224 0.5484
7.5424 8.7833 6.1097 0.0472 -0.2665 0.9627
13.8608 0.2348 -29.4474 0.9831 0.1830 0.0093
-13.8608 -0.2348 29.4474 -0.9831 -0.1830 -0.0093

_exptl_special_details           
;
This is a low symmetry low spin state phase of a high symmetry high spin phase for 
[Ru0.35Fe0.65(ptz)6](BF4)2. The cell parameters definition has been chosen to match the cell definition of the high symmetry high spin phase, to allow for direct comparison.
;
_diffrn_reflns_av_R_equivalents  0.1395
_diffrn_reflns_av_unetI/netI     0.2120
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16124
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      80.7(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  28.00   1.00   22.50    --    1.02  77.00  60.00   27
  2  ω   -115.00 -71.00   1.00   45.00    --  -33.81 178.00   0.00   44
  3  ω      0.00  35.00   1.00   45.00    --  -33.81  57.00   0.00   35
  4  ω   -104.00 -71.00   1.00   45.00    --  -33.81 -57.00-150.00   33
  5  ω     25.00 103.00   1.00   45.00    --   35.84  57.00  90.00   78
  6  ω    -37.00  17.00   1.00   45.00    --   35.84 -77.00-120.00   54
  7  ω    -14.00  81.00   1.00   45.00    --   35.84 -99.00-180.00   95
  8  ω      9.00 106.00   1.00   45.00    --   35.84  38.00 -30.00   97
  9  ω     37.00  68.00   1.00   45.00    --   35.84 -77.00-120.00   31
 10  ω     12.00  65.00   1.00   45.00    --   35.84 -77.00 -30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0308191699
_diffrn_orient_matrix_UB_12      -0.0079126153
_diffrn_orient_matrix_UB_13      -0.0189401549
_diffrn_orient_matrix_UB_21      -0.0560058694
_diffrn_orient_matrix_UB_22      0.0401936050
_diffrn_orient_matrix_UB_23      -0.0322572751
_diffrn_orient_matrix_UB_31      0.0493046407
_diffrn_orient_matrix_UB_32      0.0510573930
_diffrn_orient_matrix_UB_33      0.0232998059
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3516
_reflns_number_total             7181
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Mercury 2022.3.0 (Macrae et al., 2020)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7181
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      0.903
_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)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1617
_refine_special_details          
'For structure determination and final refinment of the structural model, out of three identified domains, only one major domain was taken into account. No TWIN refinement is applied in this case.,Twin'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Fe1, Ru1}
3. Uiso/Uaniso restraints and constraints
Uanis(N1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2D) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Fe1) = Uanis(Ru1)
4. Others
 Fixed Sof: Fe1(0.65) Ru1(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C3F(H3FA,H3FB), C3E(H3EA,H3EB), C2A(H2AA,H2AB), C2F(H2FA,H2FB), C2E(H2EA,
 H2EB), C2D(H2DA,H2DB), C2B(H2BA,H2BB), C3A(H3AA,H3AB), C3D(H3DA,H3DB),
 C3C(H3CA,H3CB), C3B(H3BA,H3BB), C2C(H2CA,H2CB)
5.b Aromatic/amide H refined with riding coordinates:
 C1E(H1E), C1F(H1F), C1B(H1B), C1D(H1D), C1C(H1C), C1A(H1A)
5.c Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,H4BC), C4C(H4CA,H4CB,H4CC), C4E(H4EA,H4EB,
 H4EC), C4D(H4DA,H4DB,H4DC), C4F(H4FA,H4FB,H4FC)
;
_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 0.50425(11) 0.74169(7) 0.25022(6) 0.0058(2) Uani 0.65 1 d . . P A 3
F2 F 0.2700(5) 0.1526(3) 0.1183(3) 0.0271(11) Uani 1 1 d . . . . .
F6 F 1.2847(5) 0.6722(3) 0.6284(3) 0.0262(11) Uani 1 1 d . . . . .
F4 F 0.0373(5) 0.2003(4) -0.0066(3) 0.0356(13) Uani 1 1 d . . . . .
F7 F 1.0496(5) 0.7062(4) 0.5021(3) 0.0326(12) Uani 1 1 d . . . . .
N1E N 0.6358(7) 0.7085(5) 0.3733(4) 0.0134(14) Uani 1 1 d . . . . .
N1F N 0.3660(7) 0.7746(5) 0.1274(4) 0.0173(15) Uani 1 1 d . . . . .
F8 F 1.1066(5) 0.7757(4) 0.6195(3) 0.0389(13) Uani 1 1 d . . . . .
N1C N 0.5891(7) 0.5904(5) 0.2375(4) 0.0164(15) Uani 1 1 d . . . . .
N1D N 0.3380(7) 0.6342(5) 0.2274(4) 0.0149(15) Uani 1 1 d . . . . .
N4E N 0.7792(7) 0.6231(5) 0.4937(4) 0.0188(15) Uani 1 1 d . . . . .
N2D N 0.3646(7) 0.5480(5) 0.2805(4) 0.0208(15) Uani 1 1 d . . . . .
F1 F 0.2373(5) 0.3270(4) 0.0522(3) 0.0521(15) Uani 1 1 d . . . . .
N1B N 0.4126(7) 0.8914(5) 0.2602(4) 0.0156(15) Uani 1 1 d . U . . .
N2C N 0.7379(7) 0.5807(5) 0.2734(4) 0.0193(15) Uani 1 1 d . . . . .
F5 F 1.2123(5) 0.8663(4) 0.5762(3) 0.0444(14) Uani 1 1 d . . . . .
N1A N 0.6696(8) 0.8487(5) 0.2746(4) 0.0218(16) Uani 1 1 d . . . . .
N4C N 0.6264(7) 0.4105(5) 0.2112(4) 0.0173(15) Uani 1 1 d . . . . .
N4F N 0.2101(7) 0.8535(5) 0.0053(4) 0.0198(16) Uani 1 1 d . . . . .
N3F N 0.2374(8) 0.7364(5) -0.0041(4) 0.0249(16) Uani 1 1 d . . . . .
N3D N 0.2376(8) 0.4973(5) 0.2504(4) 0.0245(17) Uani 1 1 d . . . . .
N4B N 0.3684(7) 1.0712(5) 0.2842(4) 0.0174(15) Uani 1 1 d . . . . .
F3 F 0.1328(7) 0.3105(5) 0.1086(3) 0.0598(17) Uani 1 1 d . . . . .
N3C N 0.7615(7) 0.4731(5) 0.2579(4) 0.0191(15) Uani 1 1 d . . . . .
N4D N 0.1255(7) 0.5514(5) 0.1767(4) 0.0200(16) Uani 1 1 d . . . . .
N2B N 0.2666(8) 0.8980(5) 0.2250(4) 0.0257(17) Uani 1 1 d . . . . .
N2F N 0.3294(8) 0.6903(5) 0.0686(4) 0.0252(17) Uani 1 1 d . . . . .
N2A N 0.6465(8) 0.9314(5) 0.2199(4) 0.0257(17) Uani 1 1 d . . . . .
N3E N 0.7436(8) 0.7394(5) 0.5016(4) 0.0259(17) Uani 1 1 d . . . . .
N4A N 0.8809(8) 0.9412(5) 0.3304(4) 0.0197(16) Uani 1 1 d . . . . .
N3A N 0.7746(8) 0.9877(6) 0.2528(4) 0.0239(16) Uani 1 1 d . . . . .
C1E C 0.7132(9) 0.6075(6) 0.4152(5) 0.0165(18) Uani 1 1 d . . . . .
H1E H 0.7200 0.5354 0.3922 0.020 Uiso 1 1 calc R U . . .
N3B N 0.2376(7) 1.0049(5) 0.2386(4) 0.0248(17) Uani 1 1 d . . . . .
N2E N 0.6593(7) 0.7891(5) 0.4293(4) 0.0213(16) Uani 1 1 d . . . . .
C1F C 0.2902(9) 0.8747(6) 0.0857(5) 0.0166(18) Uani 1 1 d . . . . .
H1F H 0.2924 0.9503 0.1094 0.020 Uiso 1 1 calc R U . . .
C1B C 0.4759(9) 1.0015(6) 0.2981(5) 0.0170(18) Uani 1 1 d . . . . .
H1B H 0.5790 1.0248 0.3293 0.020 Uiso 1 1 calc R U . . .
C1D C 0.1896(9) 0.6350(6) 0.1626(5) 0.0163(18) Uani 1 1 d . . . . .
H1D H 0.1380 0.6852 0.1150 0.020 Uiso 1 1 calc R U . . .
C1C C 0.5243(8) 0.4849(6) 0.1992(5) 0.0177(19) Uani 1 1 d . . . . .
H1C H 0.4202 0.4650 0.1678 0.021 Uiso 1 1 calc R U . . .
C1A C 0.8149(9) 0.8574(6) 0.3419(5) 0.0184(19) Uani 1 1 d . . . . .
H1A H 0.8647 0.8112 0.3910 0.022 Uiso 1 1 calc R U . . .
C3F C 0.1634(8) 0.9816(6) -0.1035(5) 0.0214(18) Uani 1 1 d . . . . .
H3FA H 0.0868 1.0362 -0.1502 0.026 Uiso 1 1 calc R U . . .
H3FB H 0.1820 0.9119 -0.1259 0.026 Uiso 1 1 calc R U . . .
C3E C 0.7927(9) 0.4793(6) 0.5858(5) 0.0237(19) Uani 1 1 d . . . . .
H3EA H 0.7599 0.5441 0.6038 0.028 Uiso 1 1 calc R U . . .
H3EB H 0.8632 0.4237 0.6333 0.028 Uiso 1 1 calc R U . . .
C4A C 1.3031(9) 0.9341(7) 0.4431(6) 0.039(2) Uani 1 1 d . . . . .
H4AA H 1.3610 0.8846 0.4340 0.058 Uiso 1 1 calc R U . . .
H4AB H 1.3401 0.9177 0.4984 0.058 Uiso 1 1 calc R U . . .
H4AC H 1.3164 1.0219 0.4391 0.058 Uiso 1 1 calc R U . . .
C2A C 1.0423(9) 0.9800(6) 0.3879(5) 0.0211(19) Uani 1 1 d . . . . .
H2AA H 1.0852 0.9748 0.4458 0.025 Uiso 1 1 calc R U . . .
H2AB H 1.0486 1.0672 0.3774 0.025 Uiso 1 1 calc R U . . .
C2F C 0.1010(9) 0.9321(6) -0.0662(5) 0.0202(18) Uani 1 1 d . . . . .
H2FA H 0.0734 1.0022 -0.0486 0.024 Uiso 1 1 calc R U . . .
H2FB H 0.0072 0.8840 -0.1092 0.024 Uiso 1 1 calc R U . . .
C4B C 0.1469(8) 1.2202(6) 0.2949(5) 0.0213(16) Uani 1 1 d . . . . .
H4BA H 0.0956 1.2786 0.2491 0.032 Uiso 1 1 calc R U . . .
H4BB H 0.1208 1.2393 0.3286 0.032 Uiso 1 1 calc R U . . .
H4BC H 0.1139 1.1360 0.2723 0.032 Uiso 1 1 calc R U . . .
C2E C 0.8765(9) 0.5391(6) 0.5638(5) 0.024(2) Uani 1 1 d . . . . .
H2EA H 0.9649 0.5857 0.6127 0.028 Uiso 1 1 calc R U . . .
H2EB H 0.9157 0.4742 0.5495 0.028 Uiso 1 1 calc R U . . .
C2D C -0.0351(9) 0.5139(6) 0.1245(5) 0.0200(18) Uani 1 1 d . U . . .
H2DA H -0.0444 0.4240 0.1132 0.024 Uiso 1 1 calc R U . . .
H2DB H -0.0970 0.5566 0.0707 0.024 Uiso 1 1 calc R U . . .
C2B C 0.3735(9) 1.2042(5) 0.3038(5) 0.0154(17) Uani 1 1 d . . . . .
H2BA H 0.3096 1.2507 0.2514 0.018 Uiso 1 1 calc R U . . .
H2BB H 0.4794 1.2345 0.3382 0.018 Uiso 1 1 calc R U . . .
C3A C 1.1370(9) 0.9006(6) 0.3782(5) 0.0276(18) Uani 1 1 d . . . . .
H3AA H 1.1233 0.8125 0.3834 0.033 Uiso 1 1 calc R U . . .
H3AB H 1.1013 0.9123 0.3223 0.033 Uiso 1 1 calc R U . . .
C3D C -0.0959(9) 0.5445(6) 0.1663(5) 0.0246(17) Uani 1 1 d . . . . .
H3DA H -0.0392 0.4962 0.2178 0.029 Uiso 1 1 calc R U . . .
H3DB H -0.2042 0.5192 0.1290 0.029 Uiso 1 1 calc R U . . .
C3C C 0.6268(9) 0.2734(6) 0.1184(5) 0.0234(19) Uani 1 1 d . . . . .
H3CA H 0.6120 0.1865 0.0994 0.028 Uiso 1 1 calc R U . . .
H3CB H 0.7309 0.2987 0.1443 0.028 Uiso 1 1 calc R U . . .
C3B C 0.3196(9) 1.2310(6) 0.3491(5) 0.0206(18) Uani 1 1 d . . . . .
H3BA H 0.3520 1.3157 0.3729 0.025 Uiso 1 1 calc R U . . .
H3BB H 0.3701 1.1732 0.3959 0.025 Uiso 1 1 calc R U . . .
C4C C 0.5117(9) 0.3543(7) 0.0433(5) 0.0319(19) Uani 1 1 d . . . . .
H4CA H 0.5268 0.3464 0.0039 0.048 Uiso 1 1 calc R U . . .
H4CB H 0.5263 0.4406 0.0616 0.048 Uiso 1 1 calc R U . . .
H4CC H 0.4083 0.3277 0.0162 0.048 Uiso 1 1 calc R U . . .
B1 B 0.1690(11) 0.2482(8) 0.0674(6) 0.021(2) Uani 1 1 d . . . . .
C4E C 0.6545(9) 0.4060(7) 0.5144(5) 0.031(2) Uani 1 1 d . . . . .
H4EA H 0.5822 0.4611 0.4680 0.046 Uiso 1 1 calc R U . . .
H4EB H 0.6058 0.3682 0.5325 0.046 Uiso 1 1 calc R U . . .
H4EC H 0.6860 0.3413 0.4964 0.046 Uiso 1 1 calc R U . . .
C2C C 0.6128(9) 0.2816(6) 0.1826(5) 0.024(2) Uani 1 1 d . . . . .
H2CA H 0.5130 0.2473 0.1589 0.029 Uiso 1 1 calc R U . . .
H2CB H 0.6933 0.2309 0.2309 0.029 Uiso 1 1 calc R U . . .
B2 B 1.1640(11) 0.7535(7) 0.5817(6) 0.021(2) Uani 1 1 d . . . . .
C4D C -0.0832(9) 0.6820(6) 0.1881(5) 0.032(2) Uani 1 1 d . . . . .
H4DA H -0.1390 0.7306 0.1375 0.048 Uiso 1 1 calc R U . . .
H4DB H 0.0242 0.7070 0.2272 0.048 Uiso 1 1 calc R U . . .
H4DC H -0.1264 0.6965 0.2137 0.048 Uiso 1 1 calc R U . . .
C4F C 0.3112(10) 1.0535(7) -0.0398(5) 0.035(2) Uani 1 1 d . . . . .
H4FA H 0.3454 1.0872 -0.0669 0.053 Uiso 1 1 calc R U . . .
H4FB H 0.3893 0.9984 0.0048 0.053 Uiso 1 1 calc R U . . .
H4FC H 0.2938 1.1213 -0.0164 0.053 Uiso 1 1 calc R U . . .
Ru1 Ru 0.50425(11) 0.74169(7) 0.25022(6) 0.0058(2) Uani 0.35 1 d . . P A 4


_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 N1E 2.031(6) . ?
Fe1 N1F 2.019(6) . ?
Fe1 N1C 2.023(5) . ?
Fe1 N1D 2.042(6) . ?
Fe1 N1B 2.029(5) . ?
Fe1 N1A 2.017(6) . ?
F2 B1 1.404(10) . ?
F6 B2 1.383(10) . ?
F4 B1 1.383(10) . ?
F7 B2 1.387(10) . ?
N1E C1E 1.329(9) . ?
N1E N2E 1.351(8) . ?
N1F N2F 1.368(8) . ?
N1F C1F 1.315(9) . ?
F8 B2 1.383(10) . ?
N1C N2C 1.370(8) . ?
N1C C1C 1.310(8) . ?
N1D N2D 1.356(8) . ?
N1D C1D 1.324(9) . ?
N4E N3E 1.369(7) . ?
N4E C1E 1.320(9) . ?
N4E C2E 1.466(10) . ?
N2D N3D 1.292(9) . ?
F1 B1 1.362(10) . ?
N1B N2B 1.342(8) . ?
N1B C1B 1.349(8) . ?
N2C N3C 1.286(7) . ?
F5 B2 1.392(9) . ?
N1A N2A 1.369(9) . ?
N1A C1A 1.318(10) . ?
N4C N3C 1.367(8) . ?
N4C C1C 1.319(9) . ?
N4C C2C 1.484(8) . ?
N4F N3F 1.352(7) . ?
N4F C1F 1.328(9) . ?
N4F C2F 1.464(9) . ?
N3F N2F 1.279(9) . ?
N3D N4D 1.355(9) . ?
N4B N3B 1.354(8) . ?
N4B C1B 1.323(9) . ?
N4B C2B 1.486(8) . ?
F3 B1 1.383(10) . ?
N4D C1D 1.346(9) . ?
N4D C2D 1.474(9) . ?
N2B N3B 1.290(7) . ?
N2A N3A 1.314(9) . ?
N3E N2E 1.292(9) . ?
N4A N3A 1.360(9) . ?
N4A C1A 1.330(9) . ?
N4A C2A 1.478(9) . ?
C1E H1E 0.9500 . ?
C1F H1F 0.9500 . ?
C1B H1B 0.9500 . ?
C1D H1D 0.9500 . ?
C1C H1C 0.9500 . ?
C1A H1A 0.9500 . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C2F 1.512(10) . ?
C3F C4F 1.525(10) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C2E 1.506(10) . ?
C3E C4E 1.515(10) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4A C3A 1.505(11) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.523(10) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C4B C3B 1.533(10) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.512(10) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.502(9) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.534(9) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.528(10) . ?
C3C C2C 1.503(11) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C4F H4FA 0.9800 . ?
C4F H4FB 0.9800 . ?
C4F H4FC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1E Fe1 N1D 88.8(2) . . ?
N1F Fe1 N1E 177.7(3) . . ?
N1F Fe1 N1C 90.8(2) . . ?
N1F Fe1 N1D 89.3(2) . . ?
N1F Fe1 N1B 88.1(2) . . ?
N1C Fe1 N1E 90.4(2) . . ?
N1C Fe1 N1D 89.3(2) . . ?
N1C Fe1 N1B 178.3(3) . . ?
N1B Fe1 N1E 90.6(2) . . ?
N1B Fe1 N1D 89.3(2) . . ?
N1A Fe1 N1E 90.4(3) . . ?
N1A Fe1 N1F 91.4(3) . . ?
N1A Fe1 N1C 91.2(2) . . ?
N1A Fe1 N1D 179.1(3) . . ?
N1A Fe1 N1B 90.2(2) . . ?
C1E N1E Fe1 129.0(5) . . ?
C1E N1E N2E 106.1(6) . . ?
N2E N1E Fe1 124.8(4) . . ?
N2F N1F Fe1 124.9(5) . . ?
C1F N1F Fe1 130.1(5) . . ?
C1F N1F N2F 105.0(6) . . ?
N2C N1C Fe1 123.2(4) . . ?
C1C N1C Fe1 130.6(5) . . ?
C1C N1C N2C 106.2(5) . . ?
N2D N1D Fe1 123.7(5) . . ?
C1D N1D Fe1 128.8(5) . . ?
C1D N1D N2D 107.5(6) . . ?
N3E N4E C2E 122.9(6) . . ?
C1E N4E N3E 107.2(6) . . ?
C1E N4E C2E 129.9(6) . . ?
N3D N2D N1D 109.6(6) . . ?
N2B N1B Fe1 123.6(4) . . ?
N2B N1B C1B 106.2(5) . . ?
C1B N1B Fe1 130.1(5) . . ?
N3C N2C N1C 109.8(5) . . ?
N2A N1A Fe1 124.0(5) . . ?
C1A N1A Fe1 130.1(6) . . ?
C1A N1A N2A 105.9(6) . . ?
N3C N4C C2C 121.2(6) . . ?
C1C N4C N3C 107.9(5) . . ?
C1C N4C C2C 130.9(6) . . ?
N3F N4F C2F 121.7(6) . . ?
C1F N4F N3F 108.1(6) . . ?
C1F N4F C2F 130.1(6) . . ?
N2F N3F N4F 106.5(6) . . ?
N2D N3D N4D 107.3(6) . . ?
N3B N4B C2B 121.8(6) . . ?
C1B N4B N3B 108.7(5) . . ?
C1B N4B C2B 129.3(6) . . ?
N2C N3C N4C 106.8(6) . . ?
N3D N4D C2D 121.8(7) . . ?
C1D N4D N3D 108.3(6) . . ?
C1D N4D C2D 129.9(7) . . ?
N3B N2B N1B 110.6(6) . . ?
N3F N2F N1F 111.1(6) . . ?
N3A N2A N1A 110.3(6) . . ?
N2E N3E N4E 107.3(6) . . ?
N3A N4A C2A 122.7(7) . . ?
C1A N4A N3A 108.8(7) . . ?
C1A N4A C2A 128.5(7) . . ?
N2A N3A N4A 105.7(6) . . ?
N1E C1E H1E 125.3 . . ?
N4E C1E N1E 109.4(6) . . ?
N4E C1E H1E 125.3 . . ?
N2B N3B N4B 106.9(6) . . ?
N3E N2E N1E 110.0(5) . . ?
N1F C1F N4F 109.3(6) . . ?
N1F C1F H1F 125.4 . . ?
N4F C1F H1F 125.4 . . ?
N1B C1B H1B 126.2 . . ?
N4B C1B N1B 107.6(6) . . ?
N4B C1B H1B 126.2 . . ?
N1D C1D N4D 107.3(7) . . ?
N1D C1D H1D 126.4 . . ?
N4D C1D H1D 126.4 . . ?
N1C C1C N4C 109.3(6) . . ?
N1C C1C H1C 125.3 . . ?
N4C C1C H1C 125.3 . . ?
N1A C1A N4A 109.3(7) . . ?
N1A C1A H1A 125.4 . . ?
N4A C1A H1A 125.4 . . ?
H3FA C3F H3FB 107.9 . . ?
C2F C3F H3FA 109.2 . . ?
C2F C3F H3FB 109.2 . . ?
C2F C3F C4F 111.9(6) . . ?
C4F C3F H3FA 109.2 . . ?
C4F C3F H3FB 109.2 . . ?
H3EA C3E H3EB 107.8 . . ?
C2E C3E H3EA 109.0 . . ?
C2E C3E H3EB 109.0 . . ?
C2E C3E C4E 113.1(6) . . ?
C4E C3E H3EA 109.0 . . ?
C4E C3E H3EB 109.0 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
N4A C2A H2AA 109.1 . . ?
N4A C2A H2AB 109.1 . . ?
N4A C2A C3A 112.3(5) . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A H2AA 109.1 . . ?
C3A C2A H2AB 109.1 . . ?
N4F C2F C3F 112.5(6) . . ?
N4F C2F H2FA 109.1 . . ?
N4F C2F H2FB 109.1 . . ?
C3F C2F H2FA 109.1 . . ?
C3F C2F H2FB 109.1 . . ?
H2FA C2F H2FB 107.8 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
N4E C2E C3E 112.2(7) . . ?
N4E C2E H2EA 109.2 . . ?
N4E C2E H2EB 109.2 . . ?
C3E C2E H2EA 109.2 . . ?
C3E C2E H2EB 109.2 . . ?
H2EA C2E H2EB 107.9 . . ?
N4D C2D H2DA 109.3 . . ?
N4D C2D H2DB 109.3 . . ?
N4D C2D C3D 111.5(6) . . ?
H2DA C2D H2DB 108.0 . . ?
C3D C2D H2DA 109.3 . . ?
C3D C2D H2DB 109.3 . . ?
N4B C2B H2BA 108.8 . . ?
N4B C2B H2BB 108.8 . . ?
N4B C2B C3B 113.9(6) . . ?
H2BA C2B H2BB 107.7 . . ?
C3B C2B H2BA 108.8 . . ?
C3B C2B H2BB 108.8 . . ?
C4A C3A C2A 111.0(6) . . ?
C4A C3A H3AA 109.4 . . ?
C4A C3A H3AB 109.4 . . ?
C2A C3A H3AA 109.4 . . ?
C2A C3A H3AB 109.4 . . ?
H3AA C3A H3AB 108.0 . . ?
C2D C3D H3DA 108.9 . . ?
C2D C3D H3DB 108.9 . . ?
C2D C3D C4D 113.2(6) . . ?
H3DA C3D H3DB 107.7 . . ?
C4D C3D H3DA 108.9 . . ?
C4D C3D H3DB 108.9 . . ?
H3CA C3C H3CB 107.8 . . ?
C4C C3C H3CA 109.0 . . ?
C4C C3C H3CB 109.0 . . ?
C2C C3C H3CA 109.0 . . ?
C2C C3C H3CB 109.0 . . ?
C2C C3C C4C 112.9(6) . . ?
C4B C3B H3BA 108.7 . . ?
C4B C3B H3BB 108.7 . . ?
C2B C3B C4B 114.3(6) . . ?
C2B C3B H3BA 108.7 . . ?
C2B C3B H3BB 108.7 . . ?
H3BA C3B H3BB 107.6 . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
F4 B1 F2 110.2(6) . . ?
F4 B1 F3 109.0(7) . . ?
F1 B1 F2 109.4(7) . . ?
F1 B1 F4 110.0(7) . . ?
F1 B1 F3 109.8(7) . . ?
F3 B1 F2 108.4(7) . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
N4C C2C C3C 112.1(6) . . ?
N4C C2C H2CA 109.2 . . ?
N4C C2C H2CB 109.2 . . ?
C3C C2C H2CA 109.2 . . ?
C3C C2C H2CB 109.2 . . ?
H2CA C2C H2CB 107.9 . . ?
F6 B2 F7 110.6(6) . . ?
F6 B2 F5 110.3(7) . . ?
F7 B2 F5 109.0(7) . . ?
F8 B2 F6 110.0(7) . . ?
F8 B2 F7 109.5(7) . . ?
F8 B2 F5 107.3(6) . . ?
C3D C4D H4DA 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
C3D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C3F C4F H4FA 109.5 . . ?
C3F C4F H4FB 109.5 . . ?
C3F C4F H4FC 109.5 . . ?
H4FA C4F H4FB 109.5 . . ?
H4FA C4F H4FC 109.5 . . ?
H4FB C4F H4FC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1E C1E N4E -177.7(5) . . . . ?
Fe1 N1E N2E N3E 177.7(5) . . . . ?
Fe1 N1F N2F N3F 178.7(5) . . . . ?
Fe1 N1F C1F N4F -178.3(5) . . . . ?
Fe1 N1C N2C N3C 177.2(5) . . . . ?
Fe1 N1C C1C N4C -176.5(5) . . . . ?
Fe1 N1D N2D N3D 178.3(4) . . . . ?
Fe1 N1D C1D N4D -177.5(4) . . . . ?
Fe1 N1B N2B N3B -177.5(5) . . . . ?
Fe1 N1B C1B N4B 176.9(5) . . . . ?
Fe1 N1A N2A N3A 179.9(5) . . . . ?
Fe1 N1A C1A N4A -179.4(5) . . . . ?
N1C N2C N3C N4C -0.2(8) . . . . ?
N1D N2D N3D N4D -0.5(8) . . . . ?
N4E N3E N2E N1E 1.0(8) . . . . ?
N2D N1D C1D N4D 1.1(7) . . . . ?
N2D N3D N4D C1D 1.2(8) . . . . ?
N2D N3D N4D C2D 179.1(6) . . . . ?
N1B N2B N3B N4B 0.0(8) . . . . ?
N2C N1C C1C N4C 1.2(8) . . . . ?
N1A N2A N3A N4A -0.9(8) . . . . ?
N4F N3F N2F N1F -0.4(9) . . . . ?
N3F N4F C1F N1F -0.6(8) . . . . ?
N3F N4F C2F C3F -76.3(8) . . . . ?
N3D N4D C1D N1D -1.4(7) . . . . ?
N3D N4D C2D C3D 65.9(8) . . . . ?
N4B C2B C3B C4B -73.5(8) . . . . ?
N3C N4C C1C N1C -1.3(8) . . . . ?
N3C N4C C2C C3C -69.0(8) . . . . ?
N4D C2D C3D C4D 57.8(9) . . . . ?
N2B N1B C1B N4B -0.9(8) . . . . ?
N2F N1F C1F N4F 0.4(8) . . . . ?
N2A N1A C1A N4A -0.2(8) . . . . ?
N3E N4E C1E N1E -0.9(8) . . . . ?
N3E N4E C2E C3E 78.1(8) . . . . ?
N4A C2A C3A C4A -174.4(7) . . . . ?
N3A N4A C1A N1A -0.3(8) . . . . ?
N3A N4A C2A C3A -89.8(8) . . . . ?
C1E N1E N2E N3E -1.5(8) . . . . ?
C1E N4E N3E N2E 0.0(8) . . . . ?
C1E N4E C2E C3E -103.5(9) . . . . ?
N3B N4B C1B N1B 1.0(8) . . . . ?
N3B N4B C2B C3B 57.7(9) . . . . ?
N2E N1E C1E N4E 1.5(8) . . . . ?
C1F N1F N2F N3F 0.0(8) . . . . ?
C1F N4F N3F N2F 0.6(8) . . . . ?
C1F N4F C2F C3F 108.0(8) . . . . ?
C1B N1B N2B N3B 0.6(8) . . . . ?
C1B N4B N3B N2B -0.6(8) . . . . ?
C1B N4B C2B C3B -129.7(8) . . . . ?
C1D N1D N2D N3D -0.3(8) . . . . ?
C1D N4D C2D C3D -116.7(8) . . . . ?
C1C N1C N2C N3C -0.6(8) . . . . ?
C1C N4C N3C N2C 0.9(8) . . . . ?
C1C N4C C2C C3C 110.5(9) . . . . ?
C1A N1A N2A N3A 0.7(8) . . . . ?
C1A N4A N3A N2A 0.7(8) . . . . ?
C1A N4A C2A C3A 88.3(9) . . . . ?
C2A N4A N3A N2A 179.1(6) . . . . ?
C2A N4A C1A N1A -178.6(6) . . . . ?
C2F N4F N3F N2F -176.0(7) . . . . ?
C2F N4F C1F N1F 175.5(7) . . . . ?
C2E N4E N3E N2E 178.8(7) . . . . ?
C2E N4E C1E N1E -179.6(7) . . . . ?
C2D N4D C1D N1D -179.0(6) . . . . ?
C2B N4B N3B N2B 173.4(6) . . . . ?
C2B N4B C1B N1B -172.4(7) . . . . ?
C4C C3C C2C N4C -56.0(8) . . . . ?
C4E C3E C2E N4E 58.6(8) . . . . ?
C2C N4C N3C N2C -179.6(6) . . . . ?
C2C N4C C1C N1C 179.2(7) . . . . ?
C4F C3F C2F N4F -57.0(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 1.065
_oxdiff_exptl_absorpt_empirical_full_min 0.949
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5729 16843 12331 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2439 0 7409 nmt 0.0444 0.4902 -0.4673 -1.0095 -0.4977 -0.5165 -1.0810
0.5099 0.4707
3 0.1832 0 7243 nmt -0.0532 -0.4801 0.4657 -1.0091 -0.4981 -0.5245 1.0895
-0.5315 -0.4591

_twin_special_details            
;
Component 2 rotated by -119.4745° 
around [-0.44 -0.01 0.90] (reciprocal) or [-0.74 -0.02 0.67] (direct)
Component 3 rotated by 179.5295° 
around [0.53 -0.58 0.62] (reciprocal) or [0.82 -0.40 0.41] (direct)
;

### END
_exptl_crystal_preparation       'Magnetic properties'
