# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_lb294
_database_code_depnum_ccdc_archive 'CCDC 2098939'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker Luca Bondi Santiago RodriguezJimenez Humphrey Feltham'
;University of Otago
New Zealand
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2020-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            '[Fe(L-Me)2(NCBH3)2].solvent'
_chemical_name_systematic        'iron(II) pyridyl-triazole complex'
_chemical_formula_moiety         'C44 H42 B2 Fe N10, 2(C H Cl3)'
_chemical_formula_sum            'C46 H44 B2 Cl6 Fe N10'
_chemical_formula_weight         1027.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCHNB
_chemical_oxdiff_usercomment     M125
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.3639(4)
_cell_length_b                   11.3127(4)
_cell_length_c                   11.9801(4)
_cell_angle_alpha                91.075(3)
_cell_angle_beta                 95.484(3)
_cell_angle_gamma                102.546(3)
_cell_volume                     1232.07(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7545
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0930
_cell_measurement_theta_min      5.3040
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    5.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.013
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9638
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.317
_diffrn_reflns_theta_min         3.710
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  23.00   1.00    2.50    --  -42.04  38.00  90.00   90
  2  ω   -114.00 -18.00   1.00    2.50    --  -42.04 -38.00 -90.00   96
  3  ω    -68.00  27.00   1.00    2.50    --  -42.04  57.00-180.00   95
  4  ω    -81.00  -9.00   1.00    2.50    --  -42.04 125.00-180.00   72
  5  ω     60.00  92.00   1.00    2.50    --   42.04-125.00  30.00   32
  6  ω     88.00 138.00   1.00    6.00    --  112.00 -45.00 -60.00   50
  7  ω     48.00  73.00   1.00    6.00    --  112.00 -45.00 -60.00   25
  8  ω     36.00 111.00   1.00    6.00    --  112.00 -30.00  90.00   75
  9  ω    111.00 138.00   1.00    6.00    --  112.00 -77.00  90.00   27
 10  ω     72.00 117.00   1.00    6.00    --  112.00-125.00  30.00   45
 11  ω     54.00  81.00   1.00    6.00    --  112.00 -77.00  90.00   27
 12  ω     33.00 169.00   1.00    6.00    --  112.00   0.00-120.00  136
 13  ω     84.00 178.00   1.00    6.00    --  112.00  77.00-120.00   94
 14  ω     30.00  69.00   1.00    6.00    --  112.00 -95.00 -30.00   39
 15  ω     51.00 118.00   1.00    6.00    --  112.00-125.00 120.00   67
 16  ω     49.00 102.00   1.00    6.00    --  112.00 -95.00 150.00   53
 17  ω     39.00 118.00   1.00    6.00    --  112.00-125.00 -90.00   79
 18  ω     39.00  65.00   1.00    6.00    --  112.00-125.00  30.00   26
 19  ω    122.00 158.00   1.00    6.00    --  112.00  61.00  90.00   36
 20  ω     40.00 103.00   1.00    6.00    --  112.00-125.00 -30.00   63
 21  ω     31.00  87.00   1.00    6.00    --  112.00 -95.00  30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1607357000
_diffrn_orient_matrix_UB_12      -0.0491791000
_diffrn_orient_matrix_UB_13      -0.0488798000
_diffrn_orient_matrix_UB_21      -0.0197216000
_diffrn_orient_matrix_UB_22      -0.0935781000
_diffrn_orient_matrix_UB_23      0.0922203000
_diffrn_orient_matrix_UB_31      -0.0498214000
_diffrn_orient_matrix_UB_32      0.0912143000
_diffrn_orient_matrix_UB_33      0.0763047000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4982
_reflns_number_total             4993
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.93
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.203
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1(0.6) Cl2(0.6) Cl3(0.6) Cl4(0.4) Cl5(0.4) Cl6(0.4)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14),
 C17(H17), C18(H18), C21(H21), C22(H22)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 0.500000 0.500000 0.01057(13) Uani 1 2 d S T P . .
N1 N 0.55644(15) 0.64817(12) 0.41536(11) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.50367(15) 0.74986(12) 0.39559(11) 0.0147(3) Uani 1 1 d . . . . .
N3 N 0.70668(15) 0.76241(12) 0.31208(11) 0.0145(3) Uani 1 1 d . . . . .
N4 N 0.68121(14) 0.46789(12) 0.43907(11) 0.0136(3) Uani 1 1 d . . . . .
N5 N 0.62153(14) 0.58087(12) 0.63127(11) 0.0148(3) Uani 1 1 d . . . . .
C1 C 0.9147(2) 0.23655(17) 0.42874(16) 0.0246(4) Uani 1 1 d . . . . .
H1A H 0.901179 0.211336 0.505549 0.037 Uiso 1 1 calc GR . . . .
H1B H 1.018926 0.249069 0.416937 0.037 Uiso 1 1 calc GR . . . .
H1C H 0.856737 0.173444 0.375410 0.037 Uiso 1 1 calc GR . . . .
C2 C 0.86426(18) 0.35276(15) 0.41084(14) 0.0173(3) Uani 1 1 d . . . . .
C3 C 0.93913(18) 0.44549(16) 0.35023(14) 0.0202(3) Uani 1 1 d . . . . .
H3 H 1.027600 0.438304 0.320682 0.024 Uiso 1 1 calc R . . . .
C4 C 0.88391(19) 0.54891(16) 0.33303(14) 0.0190(3) Uani 1 1 d . . . . .
H4 H 0.934027 0.613125 0.291733 0.023 Uiso 1 1 calc R . . . .
C5 C 0.75434(17) 0.55698(14) 0.37715(13) 0.0146(3) Uani 1 1 d . . . . .
C6 C 0.73667(18) 0.36945(14) 0.45459(13) 0.0156(3) Uani 1 1 d . . . . .
H6 H 0.686443 0.307208 0.497878 0.019 Uiso 1 1 calc R . . . .
C7 C 0.67793(17) 0.65599(13) 0.36587(12) 0.0135(3) Uani 1 1 d . . . . .
C8 C 0.83402(17) 0.81020(14) 0.25479(13) 0.0143(3) Uani 1 1 d . . . . .
C9 C 0.94568(18) 0.89998(15) 0.30796(13) 0.0173(3) Uani 1 1 d . . . . .
H9 H 0.939963 0.927656 0.382416 0.021 Uiso 1 1 calc R . . . .
C10 C 1.06578(19) 0.94901(15) 0.25150(14) 0.0197(3) Uani 1 1 d . . . . .
H10 H 1.142475 1.010616 0.287856 0.024 Uiso 1 1 calc R . . . .
C11 C 1.07602(19) 0.90951(15) 0.14225(14) 0.0186(3) Uani 1 1 d . . . . .
C12 C 1.2067(2) 0.96339(18) 0.08124(16) 0.0257(4) Uani 1 1 d . . . . .
H12A H 1.231276 1.051619 0.094057 0.038 Uiso 1 1 calc GR . . . .
H12B H 1.183020 0.943610 0.000669 0.038 Uiso 1 1 calc GR . . . .
H12C H 1.290906 0.930018 0.109282 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.96279(19) 0.81880(16) 0.09111(14) 0.0204(3) Uani 1 1 d . . . . .
H13 H 0.968668 0.790736 0.016815 0.024 Uiso 1 1 calc R . . . .
C14 C 0.84159(18) 0.76834(15) 0.14584(14) 0.0184(3) Uani 1 1 d . . . . .
H14 H 0.765088 0.706366 0.109788 0.022 Uiso 1 1 calc R . . . .
C15 C 0.59432(17) 0.81813(14) 0.33277(13) 0.0142(3) Uani 1 1 d . . . . .
C16 C 0.57514(17) 0.93772(14) 0.29583(13) 0.0157(3) Uani 1 1 d . . . . .
C17 C 0.48605(18) 0.99491(15) 0.35481(14) 0.0183(3) Uani 1 1 d . . . . .
H17 H 0.437572 0.954944 0.414267 0.022 Uiso 1 1 calc R . . . .
C18 C 0.4675(2) 1.10969(16) 0.32747(15) 0.0212(3) Uani 1 1 d . . . . .
H18 H 0.407818 1.148442 0.368891 0.025 Uiso 1 1 calc R . . . .
C19 C 0.5363(2) 1.16791(16) 0.23952(16) 0.0234(4) Uani 1 1 d . . . . .
H19 H 0.525719 1.247274 0.221894 0.028 Uiso 1 1 calc R . . . .
C20 C 0.6201(2) 1.11018(18) 0.17789(17) 0.0274(4) Uani 1 1 d . . . . .
H20 H 0.664427 1.149107 0.116284 0.033 Uiso 1 1 calc R . . . .
C21 C 0.6403(2) 0.99497(17) 0.20519(16) 0.0247(4) Uani 1 1 d . . . . .
H21 H 0.698144 0.955756 0.162317 0.030 Uiso 1 1 calc R . . . .
C22 C 0.69608(17) 0.62791(14) 0.70873(13) 0.0143(3) Uani 1 1 d . . . . .
B1 B 0.7986(2) 0.69345(17) 0.81518(16) 0.0195(4) Uani 1 1 d . . . . .
H22A H 0.724(3) 0.706(2) 0.879(2) 0.031(6) Uiso 1 1 d . . . . .
H22B H 0.871(3) 0.632(2) 0.842(2) 0.030(6) Uiso 1 1 d . . . . .
H22C H 0.859(3) 0.782(2) 0.789(2) 0.036(7) Uiso 1 1 d . . . . .
Cl1 Cl 0.1587(3) 0.6006(3) -0.0508(3) 0.0350(4) Uani 0.6 1 d . . . A 1
Cl2 Cl 0.22753(15) 0.65558(10) 0.18694(11) 0.0408(3) Uani 0.6 1 d . . . A 1
Cl3 Cl 0.46923(11) 0.68084(14) 0.05220(12) 0.0573(3) Uani 0.6 1 d . . . A 1
Cl4 Cl 0.1788(6) 0.5795(6) -0.0549(5) 0.0686(16) Uani 0.4 1 d . . . A 2
Cl5 Cl 0.2983(3) 0.65923(14) 0.16877(13) 0.0463(4) Uani 0.4 1 d . . . A 2
Cl6 Cl 0.46671(16) 0.62712(19) -0.01466(19) 0.0527(4) Uani 0.4 1 d . . . A 2
C23 C 0.2950(3) 0.5870(2) 0.0610(2) 0.0456(6) Uani 1 1 d . . . . .
H23 H 0.292(3) 0.509(3) 0.072(2) 0.036(7) 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
Fe1 N1 1.9744(13) 2_666 ?
Fe1 N1 1.9744(13) . ?
Fe1 N4 2.0097(13) 2_666 ?
Fe1 N4 2.0096(13) . ?
Fe1 N5 1.9383(14) 2_666 ?
Fe1 N5 1.9382(14) . ?
N1 N2 1.3633(18) . ?
N1 C7 1.319(2) . ?
N2 C15 1.320(2) . ?
N3 C7 1.363(2) . ?
N3 C8 1.441(2) . ?
N3 C15 1.378(2) . ?
N4 C5 1.364(2) . ?
N4 C6 1.336(2) . ?
N5 C22 1.152(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C1 1.503(2) . ?
C2 C6 1.397(2) . ?
C3 C2 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C3 1.389(2) . ?
C4 H4 0.9500 . ?
C5 C4 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C5 1.456(2) . ?
C8 C9 1.385(2) . ?
C8 C14 1.394(2) . ?
C9 H9 0.9500 . ?
C10 C9 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C10 1.394(2) . ?
C11 C12 1.506(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C11 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C13 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.474(2) . ?
C16 C17 1.394(2) . ?
C16 C21 1.397(2) . ?
C17 H17 0.9500 . ?
C18 C17 1.388(2) . ?
C18 H18 0.9500 . ?
C19 C18 1.389(3) . ?
C19 H19 0.9500 . ?
C20 C19 1.379(3) . ?
C20 H20 0.9500 . ?
C21 C20 1.398(2) . ?
C21 H21 0.9500 . ?
C22 B1 1.587(2) . ?
B1 H22A 1.11(3) . ?
B1 H22B 1.11(3) . ?
B1 H22C 1.11(3) . ?
Cl1 C23 1.792(4) . ?
Cl2 C23 1.905(3) . ?
Cl3 C23 1.756(2) . ?
Cl4 C23 1.668(6) . ?
Cl5 C23 1.510(4) . ?
Cl6 C23 1.895(3) . ?
C23 H23 0.89(3) . ?

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 180.0 . 2_666 ?
N1 Fe1 N4 80.29(5) . . ?
N1 Fe1 N4 99.71(5) 2_666 . ?
N1 Fe1 N4 99.71(5) . 2_666 ?
N1 Fe1 N4 80.29(5) 2_666 2_666 ?
N4 Fe1 N4 180.0 . 2_666 ?
N5 Fe1 N1 89.71(5) . . ?
N5 Fe1 N1 89.71(5) 2_666 2_666 ?
N5 Fe1 N1 90.29(5) . 2_666 ?
N5 Fe1 N1 90.29(5) 2_666 . ?
N5 Fe1 N4 90.75(5) . 2_666 ?
N5 Fe1 N4 89.25(5) . . ?
N5 Fe1 N4 90.75(5) 2_666 . ?
N5 Fe1 N4 89.25(5) 2_666 2_666 ?
N5 Fe1 N5 180.0 . 2_666 ?
N2 N1 Fe1 136.38(10) . . ?
C7 N1 Fe1 114.66(11) . . ?
C7 N1 N2 108.94(13) . . ?
C15 N2 N1 106.84(13) . . ?
C7 N3 C8 127.07(13) . . ?
C7 N3 C15 104.96(13) . . ?
C15 N3 C8 127.76(13) . . ?
C5 N4 Fe1 115.89(10) . . ?
C6 N4 Fe1 126.41(11) . . ?
C6 N4 C5 117.70(13) . . ?
C22 N5 Fe1 178.60(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 122.33(15) . . ?
C3 C2 C6 117.74(15) . . ?
C6 C2 C1 119.93(15) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.59(15) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.98(15) . . ?
C5 C4 H4 120.5 . . ?
N4 C5 C4 122.16(14) . . ?
N4 C5 C7 110.81(13) . . ?
C4 C5 C7 127.04(15) . . ?
N4 C6 C2 123.79(15) . . ?
N4 C6 H6 118.1 . . ?
C2 C6 H6 118.1 . . ?
N1 C7 N3 109.22(13) . . ?
N1 C7 C5 118.31(14) . . ?
N3 C7 C5 132.48(14) . . ?
C9 C8 N3 119.27(14) . . ?
C9 C8 C14 120.86(15) . . ?
C14 C8 N3 119.85(14) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.33(15) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.12(15) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 120.86(16) . . ?
C13 C11 C10 118.35(15) . . ?
C13 C11 C12 120.80(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13 119.2 . . ?
C14 C13 C11 121.61(15) . . ?
C14 C13 H13 119.2 . . ?
C8 C14 H14 120.6 . . ?
C13 C14 C8 118.73(15) . . ?
C13 C14 H14 120.6 . . ?
N2 C15 N3 110.04(13) . . ?
N2 C15 C16 122.84(14) . . ?
N3 C15 C16 127.09(14) . . ?
C17 C16 C15 117.45(14) . . ?
C17 C16 C21 119.16(15) . . ?
C21 C16 C15 123.39(15) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.61(15) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.00(16) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.82(16) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.64(16) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.69(16) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N5 C22 B1 179.67(17) . . ?
C22 B1 H22A 106.3(14) . . ?
C22 B1 H22B 106.1(13) . . ?
C22 B1 H22C 107.2(14) . . ?
H22A B1 H22B 112.3(19) . . ?
H22A B1 H22C 110.8(19) . . ?
H22B B1 H22C 114(2) . . ?
Cl1 C23 Cl2 102.52(16) . . ?
Cl1 C23 H23 109.6(18) . . ?
Cl2 C23 H23 108.6(18) . . ?
Cl3 C23 Cl1 114.71(16) . . ?
Cl3 C23 Cl2 103.20(16) . . ?
Cl3 C23 H23 116.8(19) . . ?
Cl4 C23 Cl6 94.8(3) . . ?
Cl4 C23 H23 101.8(18) . . ?
Cl5 C23 Cl4 127.7(3) . . ?
Cl5 C23 Cl6 115.48(19) . . ?
Cl5 C23 H23 112.4(18) . . ?
Cl6 C23 H23 100.2(19) . . ?

# end Validation Reply Form
_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 1.867
_oxdiff_exptl_absorpt_empirical_full_min 0.640
# start Validation Reply Form
_vrf_PLAT934_lb294               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 3 Check
RESPONSE: 
Following reflections were left as reported:
h   k   l  [error]
4  -5  13   11.55
3  -2  14   10.52
4  -4  13    9.68
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_lb317
_database_code_depnum_ccdc_archive 'CCDC 2098941'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker Luca Bondi Santiago RodriguezJimenez Humphrey Feltham'
;University of Otago
New Zealand
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            '[Fe(L-Br)2(NCBH3)2]'
_chemical_name_systematic        'iron(II) pyridyl-triazole complex'
_chemical_formula_moiety         'C42 H36 B2 Br2 Fe N10'
_chemical_formula_sum            'C42 H36 B2 Br2 Fe N10'
_chemical_formula_weight         918.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBFeBr
_chemical_oxdiff_usercomment     M154
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.9066(4)
_cell_length_b                   9.4038(3)
_cell_length_c                   13.0691(6)
_cell_angle_alpha                70.425(4)
_cell_angle_beta                 75.239(4)
_cell_angle_gamma                82.491(3)
_cell_volume                     996.08(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6308
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2730
_cell_measurement_theta_min      5.1090
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    5.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.009
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7448
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.486
_diffrn_reflns_theta_min         5.142
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  27.00   1.00    2.00    --  -41.79  57.00   0.00   97
  2  ω   -114.00 -22.00   1.00    2.00    --  -41.79 -57.00-150.00   92
  3  ω     58.00 123.00   1.00    2.00    --   41.79 178.00-120.00   65
  4  ω     25.00  66.00   1.00    2.00    --   41.79 -38.00  60.00   41
  5  ω     90.00 130.00   1.00    2.00    --   41.79 178.00-180.00   40
  6  ω    -31.00  23.00   1.00    2.00    --   41.79 -38.00  60.00   54
  7  ω     51.00  94.00   1.00    5.00    --  112.00 -61.00-150.00   43
  8  ω     85.00 135.00   1.00    5.00    --  112.00 -30.00-120.00   50
  9  ω     95.00 175.00   1.00    5.00    --  112.00 125.00 -60.00   80
 10  ω     79.00 111.00   1.00    5.00    --  112.00-103.00 112.00   32
 11  ω     96.00 134.00   1.00    5.00    --  112.00 -61.00   0.00   38
 12  ω     82.00 112.00   1.00    5.00    --  112.00  77.00-180.00   30
 13  ω    133.00 178.00   1.00    5.00    --  112.00  77.00-180.00   45
 14  ω    117.00 166.00   1.00    5.00    --  112.00 125.00 -90.00   49
 15  ω     91.00 174.00   1.00    5.00    --  112.00  45.00 120.00   83
 16  ω     30.00  67.00   1.00    5.00    --  112.00 -95.00  90.00   37
 17  ω     46.00 105.00   1.00    5.00    --  112.00 -95.00  30.00   59
 18  ω     40.00 104.00   1.00    5.00    --  112.00-125.00 -30.00   64
 19  ω     39.00 118.00   1.00    5.00    --  112.00-125.00 -90.00   79
 20  ω     31.00 109.00   1.00    5.00    --  112.00 -95.00 -30.00   78
 21  ω     69.00 170.00   1.00    5.00    --  112.00  15.00 -90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0262054000
_diffrn_orient_matrix_UB_12      0.0326121000
_diffrn_orient_matrix_UB_13      -0.1179682000
_diffrn_orient_matrix_UB_21      -0.1629266000
_diffrn_orient_matrix_UB_22      0.0707675000
_diffrn_orient_matrix_UB_23      0.0352639000
_diffrn_orient_matrix_UB_31      0.0695896000
_diffrn_orient_matrix_UB_32      0.1556761000
_diffrn_orient_matrix_UB_33      -0.0365183000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4005
_reflns_number_total             4026
_reflns_odcompleteness_completeness 99.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C8(H8), C9(H9), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 1.03513(2) 0.29515(2) 0.48161(2) 0.01606(12) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.000000 0.500000 0.00845(13) Uani 1 2 d S T P . .
N1 N 0.33114(18) 0.04489(17) 0.61597(12) 0.0111(3) Uani 1 1 d . . . . .
N2 N 0.18478(19) -0.00129(18) 0.66658(13) 0.0120(3) Uani 1 1 d . . . . .
N3 N 0.22926(18) 0.17872(17) 0.72746(12) 0.0112(3) Uani 1 1 d . . . . .
N4 N 0.60606(19) 0.13614(17) 0.54399(12) 0.0114(3) Uani 1 1 d . . . . .
N5 N 0.43384(18) 0.17441(18) 0.38712(13) 0.0130(3) Uani 1 1 d . . . . .
C1 C 0.7560(2) 0.1641(2) 0.50869(15) 0.0126(3) Uani 1 1 d . . . . .
H1 H 0.819905 0.114029 0.461927 0.015 Uiso 1 1 calc R . . . .
C2 C 0.8204(2) 0.2660(2) 0.53950(15) 0.0129(3) Uani 1 1 d . . . . .
C3 C 0.7290(2) 0.3434(2) 0.60861(16) 0.0144(4) Uani 1 1 d . . . . .
H3 H 0.770820 0.413161 0.628520 0.017 Uiso 1 1 calc R . . . .
C4 C 0.5717(2) 0.3126(2) 0.64727(15) 0.0139(4) Uani 1 1 d . . . . .
H4 H 0.506156 0.361480 0.694274 0.017 Uiso 1 1 calc R . . . .
C5 C 0.5142(2) 0.2085(2) 0.61476(15) 0.0114(3) Uani 1 1 d . . . . .
C6 C 0.3589(2) 0.1515(2) 0.65262(14) 0.0117(3) Uani 1 1 d . . . . .
C7 C 0.2144(2) 0.2928(2) 0.78155(16) 0.0120(4) Uani 1 1 d . . . . .
C8 C 0.2286(2) 0.2522(2) 0.89094(15) 0.0140(4) Uani 1 1 d . . . . .
H8 H 0.242372 0.151125 0.931566 0.017 Uiso 1 1 calc R . . . .
C9 C 0.2220(2) 0.3646(2) 0.93893(16) 0.0165(4) Uani 1 1 d . . . . .
H9 H 0.232058 0.338317 1.012190 0.020 Uiso 1 1 calc R . . . .
C10 C 0.2005(2) 0.5168(2) 0.87875(17) 0.0165(4) Uani 1 1 d . . . . .
C11 C 0.2010(3) 0.6383(2) 0.93016(19) 0.0247(5) Uani 1 1 d . . . . .
H11A H 0.297151 0.688410 0.898278 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.190114 0.593509 1.009183 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.115894 0.710350 0.915755 0.037 Uiso 1 1 calc GR . . . .
C12 C 0.1839(3) 0.5538(2) 0.77002(17) 0.0202(4) Uani 1 1 d . . . . .
H12 H 0.168177 0.654622 0.729535 0.024 Uiso 1 1 calc R . . . .
C13 C 0.1904(2) 0.4418(2) 0.72036(16) 0.0175(4) Uani 1 1 d . . . . .
H13 H 0.178766 0.467213 0.647546 0.021 Uiso 1 1 calc R . . . .
C14 C 0.1222(2) 0.0812(2) 0.73272(15) 0.0121(3) Uani 1 1 d . . . . .
C15 C -0.0429(2) 0.0732(2) 0.79115(15) 0.0127(3) Uani 1 1 d . . . . .
C16 C -0.1211(2) 0.1731(2) 0.84785(16) 0.0164(4) Uani 1 1 d . . . . .
H16 H -0.066308 0.243620 0.857399 0.020 Uiso 1 1 calc R . . . .
C17 C -0.2808(2) 0.1672(2) 0.89003(16) 0.0173(4) Uani 1 1 d . . . . .
H17 H -0.332580 0.234145 0.927512 0.021 Uiso 1 1 calc R . . . .
C18 C -0.3630(2) 0.0622(2) 0.87656(15) 0.0164(4) Uani 1 1 d . . . . .
H18 H -0.470258 0.060478 0.903462 0.020 Uiso 1 1 calc R . . . .
C19 C -0.2860(2) -0.0407(2) 0.82292(17) 0.0172(4) Uani 1 1 d . . . . .
H19 H -0.341266 -0.112719 0.815596 0.021 Uiso 1 1 calc R . . . .
C20 C -0.1267(2) -0.0357(2) 0.78038(16) 0.0165(4) Uani 1 1 d . . . . .
H20 H -0.075075 -0.104630 0.744639 0.020 Uiso 1 1 calc R . . . .
C21 C 0.4027(2) 0.2729(2) 0.31454(16) 0.0147(4) Uani 1 1 d . . . . .
B1 B 0.3599(3) 0.4062(3) 0.21186(19) 0.0194(4) Uani 1 1 d . . . . .
H1A H 0.400(4) 0.378(4) 0.129(3) 0.036(8) Uiso 1 1 d . . . . .
H1B H 0.421(4) 0.508(4) 0.204(3) 0.039(9) Uiso 1 1 d . . . . .
H1C H 0.231(6) 0.419(5) 0.231(4) 0.075(15) 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
Br1 C2 1.8882(18) . ?
Fe1 N1 1.9592(15) . ?
Fe1 N1 1.9592(15) 2_656 ?
Fe1 N4 1.9869(15) . ?
Fe1 N4 1.9869(15) 2_656 ?
Fe1 N5 1.9449(16) . ?
Fe1 N5 1.9449(16) 2_656 ?
N1 N2 1.357(2) . ?
N1 C6 1.320(2) . ?
N2 C14 1.323(2) . ?
N3 C6 1.367(2) . ?
N3 C7 1.446(2) . ?
N3 C14 1.381(2) . ?
N4 C1 1.328(2) . ?
N4 C5 1.370(2) . ?
N5 C21 1.146(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(3) . ?
C2 C3 1.385(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(3) . ?
C5 C6 1.454(2) . ?
C7 C8 1.385(3) . ?
C7 C13 1.381(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(3) . ?
C10 C11 1.508(3) . ?
C10 C12 1.387(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.399(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.473(2) . ?
C15 C16 1.396(3) . ?
C15 C20 1.405(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9300 . ?
C21 B1 1.589(3) . ?
B1 H1A 1.16(3) . ?
B1 H1B 1.13(3) . ?
B1 H1C 1.11(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 2_656 . ?
N1 Fe1 N4 80.13(6) 2_656 2_656 ?
N1 Fe1 N4 99.87(6) . 2_656 ?
N1 Fe1 N4 80.13(6) . . ?
N1 Fe1 N4 99.87(6) 2_656 . ?
N4 Fe1 N4 180.0 . 2_656 ?
N5 Fe1 N1 89.25(6) . 2_656 ?
N5 Fe1 N1 89.25(6) 2_656 . ?
N5 Fe1 N1 90.76(6) . . ?
N5 Fe1 N1 90.75(6) 2_656 2_656 ?
N5 Fe1 N4 90.60(6) 2_656 . ?
N5 Fe1 N4 89.40(6) 2_656 2_656 ?
N5 Fe1 N4 89.40(6) . . ?
N5 Fe1 N4 90.60(6) . 2_656 ?
N5 Fe1 N5 180.0 2_656 . ?
N2 N1 Fe1 135.90(12) . . ?
C6 N1 Fe1 114.76(12) . . ?
C6 N1 N2 109.24(15) . . ?
C14 N2 N1 107.02(15) . . ?
C6 N3 C7 124.62(16) . . ?
C6 N3 C14 104.96(15) . . ?
C14 N3 C7 130.35(16) . . ?
C1 N4 Fe1 125.38(13) . . ?
C1 N4 C5 118.28(16) . . ?
C5 N4 Fe1 116.33(12) . . ?
C21 N5 Fe1 174.65(16) . . ?
N4 C1 H1 119.0 . . ?
N4 C1 C2 121.97(18) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 Br1 117.08(14) . . ?
C3 C2 Br1 122.19(14) . . ?
C3 C2 C1 120.73(17) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.51(17) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.21(17) . . ?
C5 C4 H4 120.4 . . ?
N4 C5 C4 122.27(16) . . ?
N4 C5 C6 109.86(15) . . ?
C4 C5 C6 127.76(17) . . ?
N1 C6 N3 108.98(16) . . ?
N1 C6 C5 117.89(16) . . ?
N3 C6 C5 132.99(16) . . ?
C8 C7 N3 120.18(17) . . ?
C13 C7 N3 118.24(16) . . ?
C13 C7 C8 121.56(17) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.00(18) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.94(17) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 120.38(18) . . ?
C12 C10 C9 118.77(17) . . ?
C12 C10 C11 120.82(19) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12 119.5 . . ?
C10 C12 C13 120.98(18) . . ?
C13 C12 H12 119.5 . . ?
C7 C13 C12 118.73(18) . . ?
C7 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N2 C14 N3 109.78(16) . . ?
N2 C14 C15 121.61(16) . . ?
N3 C14 C15 128.33(16) . . ?
C16 C15 C14 124.15(17) . . ?
C16 C15 C20 119.29(17) . . ?
C20 C15 C14 116.37(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.04(17) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.33(18) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.24(18) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.90(18) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.16(18) . . ?
C19 C20 H20 119.9 . . ?
N5 C21 B1 178.3(2) . . ?
C21 B1 H1A 112.4(16) . . ?
C21 B1 H1B 107.0(17) . . ?
C21 B1 H1C 106(2) . . ?
H1A B1 H1B 109(2) . . ?
H1A B1 H1C 108(3) . . ?
H1B B1 H1C 115(3) . . ?

_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 2.444
_oxdiff_exptl_absorpt_empirical_full_min 0.551
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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_lb187
_database_code_depnum_ccdc_archive 'CCDC 2098942'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker Luca Bondi Santiago RodriguezJimenez Humphrey Feltham'
;University of Otago
New Zealand
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            '[Fe(L-CF3)2(NCBH3)2].solvent'
_chemical_name_systematic        'iron(II) pyridyl-triazole complex'
_chemical_formula_moiety         'C44 H36 B2 F6 Fe N10, 2(C H Cl3)'
_chemical_formula_sum            'C46 H38 B2 Cl6 F6 Fe N10'
_chemical_formula_weight         1135.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.5845(3)
_cell_length_b                   11.4336(8)
_cell_length_c                   11.7405(7)
_cell_angle_alpha                91.135(5)
_cell_angle_beta                 94.601(4)
_cell_angle_gamma                100.639(4)
_cell_volume                     1259.61(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      72.7020
_cell_measurement_theta_min      4.6820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.907
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 8 0.0230
6 1 0 0.0873
0 -7 2 0.0338
0 7 -2 0.0267
-6 0 1 0.0793
0 -3 -7 0.0299
-1 3 7 0.0397
-6 -1 -1 0.0821
0 3 -7 0.0345

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8656
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.661
_diffrn_reflns_theta_min         3.779
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  -2.00   1.00    1.00    --  -42.04 125.00 -90.00   25
  2  ω    -85.00 -59.00   1.00    1.00    --  -42.04 125.00 -90.00   26
  3  ω   -112.00 -15.00   1.00    1.00    --  -42.04 -57.00  60.00   97
  4  ω    -63.00  28.00   1.00    1.00    --  -42.04  57.00-150.00   91
  5  ω    -30.00  65.00   1.00    1.00    --   42.04 -38.00 -90.00   95
  6  ω    151.00 177.00   1.00    2.25    --  104.32  45.00  30.00   26
  7  ω     77.00 177.00   1.00    2.25    --  104.32  61.00-150.00  100
  8  ω     81.00 137.00   1.00    2.25    --  104.32 -77.00 120.00   56
  9  ω     86.00 118.00   1.00    2.25    --  104.32 -45.00  60.00   32
 10  ω     34.00  63.00   1.00    2.25    --  104.32 -45.00  60.00   29
 11  ω     81.00 111.00   1.00    2.25    --  104.32-119.00 -36.00   30
 12  ω     90.00 125.00   1.00    2.25    --  104.32  45.00  30.00   35
 13  ω     33.00 133.00   1.00    2.25    --  104.32 -61.00-120.00  100
 14  ω     57.00  83.00   1.00    2.25    --  104.32 -95.00  90.00   26
 15  ω    153.00 178.00   1.00    2.25    --  104.32 125.00  90.00   25
 16  ω    111.00 138.00   1.00    2.25    --  104.32 125.00  90.00   27
 17  ω     42.00 114.00   1.00    2.25    --  104.32-125.00  90.00   72
 18  ω     35.00 114.00   1.00    2.25    --  104.32-125.00-180.00   79
 19  ω     73.00 177.00   1.00    2.25    --  104.32  15.00 -30.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4229
_reflns_number_total             4834
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+1.3309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C22(0.5) H22(0.5) Cl2(0.5) Cl1(0.5) Cl5(0.5) Cl4(0.5) C23(0.5)
 H23(0.5)
3.a Ternary CH refined with riding coordinates:
 C22(H22), C23(H23)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C4(H4), C13(H13), C21(H21), C14(H14), C17(H17),
 C10(H10), C18(H18), C20(H20), C19(H19)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_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
Fe01 Fe 0.500000 0.500000 0.500000 0.01903(17) Uani 1 2 d S T P . .
F2 F -0.0456(2) 0.74822(17) 0.55129(18) 0.0375(4) Uani 1 1 d . . . . .
F3 F 0.1133(3) 0.8255(2) 0.6828(2) 0.0576(7) Uani 1 1 d . . . . .
F1 F 0.1617(3) 0.8322(2) 0.5084(3) 0.0683(9) Uani 1 1 d . . . . .
N3 N 0.3039(3) 0.2404(2) 0.6894(2) 0.0225(5) Uani 1 1 d . . . . .
N1 N 0.4466(2) 0.3541(2) 0.5833(2) 0.0215(5) Uani 1 1 d . . . . .
N4 N 0.3237(2) 0.5327(2) 0.5645(2) 0.0209(5) Uani 1 1 d . . . . .
N2 N 0.5041(3) 0.2553(2) 0.6053(2) 0.0223(5) Uani 1 1 d . . . . .
N5 N 0.3837(2) 0.4260(2) 0.3664(2) 0.0231(5) Uani 1 1 d . . . . .
C15 C 0.4179(3) 0.1875(2) 0.6692(2) 0.0217(6) Uani 1 1 d . . . . .
C7 C 0.3277(3) 0.3455(2) 0.6340(2) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.1805(3) 0.1931(2) 0.7494(2) 0.0228(6) Uani 1 1 d . . . . .
C5 C 0.2501(3) 0.4438(2) 0.6235(2) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.1437(3) 0.6466(3) 0.5956(3) 0.0254(6) Uani 1 1 d . . . . .
C16 C 0.4451(3) 0.0723(2) 0.7107(3) 0.0244(6) Uani 1 1 d . . . . .
C24 C 0.3114(3) 0.3822(3) 0.2882(3) 0.0242(6) Uani 1 1 d . . . . .
C3 C 0.0668(3) 0.5544(3) 0.6520(3) 0.0279(6) Uani 1 1 d . . . . .
H3 H -0.019440 0.561703 0.679748 0.033 Uiso 1 1 calc R . . . .
C6 C 0.2703(3) 0.6327(3) 0.5517(3) 0.0243(6) Uani 1 1 d . . . . .
H6 H 0.319592 0.694637 0.512192 0.029 Uiso 1 1 calc R . . . .
C9 C 0.0780(3) 0.1031(3) 0.6966(3) 0.0263(6) Uani 1 1 d . . . . .
H9 H 0.087082 0.074785 0.623267 0.032 Uiso 1 1 calc R . . . .
C4 C 0.1209(3) 0.4509(3) 0.6663(3) 0.0266(6) Uani 1 1 d . . . . .
H4 H 0.071612 0.387389 0.703936 0.032 Uiso 1 1 calc R . . . .
C13 C 0.0513(3) 0.1889(3) 0.9151(3) 0.0291(6) Uani 1 1 d . . . . .
H13 H 0.042699 0.217624 0.988404 0.035 Uiso 1 1 calc R . . . .
C21 C 0.3917(3) 0.0216(3) 0.8091(3) 0.0295(6) Uani 1 1 d . . . . .
H21 H 0.336533 0.060853 0.852664 0.035 Uiso 1 1 calc R . . . .
C11 C -0.0538(3) 0.0987(3) 0.8643(3) 0.0289(6) Uani 1 1 d . . . . .
C14 C 0.1687(3) 0.2367(3) 0.8582(3) 0.0276(6) Uani 1 1 d . . . . .
H14 H 0.238526 0.297203 0.892698 0.033 Uiso 1 1 calc R . . . .
C1 C 0.0930(3) 0.7630(3) 0.5838(3) 0.0331(7) Uani 1 1 d . . . . .
C17 C 0.5309(3) 0.0137(3) 0.6483(3) 0.0285(6) Uani 1 1 d . . . . .
H17 H 0.569689 0.048643 0.584199 0.034 Uiso 1 1 calc R . . . .
C10 C -0.0389(3) 0.0557(3) 0.7549(3) 0.0310(7) Uani 1 1 d . . . . .
H10 H -0.108044 -0.005412 0.720567 0.037 Uiso 1 1 calc R . . . .
C18 C 0.5590(4) -0.0958(3) 0.6807(3) 0.0355(7) Uani 1 1 d . . . . .
H18 H 0.614966 -0.135080 0.637938 0.043 Uiso 1 1 calc R . . . .
C20 C 0.4216(4) -0.0882(3) 0.8417(3) 0.0347(7) Uani 1 1 d . . . . .
H20 H 0.386117 -0.121962 0.907429 0.042 Uiso 1 1 calc R . . . .
C19 C 0.5025(4) -0.1473(3) 0.7782(3) 0.0364(7) Uani 1 1 d . . . . .
H19 H 0.519936 -0.221431 0.799947 0.044 Uiso 1 1 calc R . . . .
C12 C -0.1814(4) 0.0473(3) 0.9267(3) 0.0358(7) Uani 1 1 d . . . . .
H12A H -0.198451 -0.038027 0.918883 0.054 Uiso 1 1 calc GR . . . .
H12B H -0.263427 0.076102 0.894695 0.054 Uiso 1 1 calc GR . . . .
H12C H -0.163408 0.071036 1.006176 0.054 Uiso 1 1 calc GR . . . .
B1 B 0.2126(4) 0.3205(4) 0.1816(3) 0.0333(8) Uani 1 1 d . . . . .
C22 C 0.7170(8) 0.4041(7) 0.9245(7) 0.0388(15) Uani 0.5 1 d . . . A 2
H22 H 0.722639 0.488861 0.909859 0.047 Uiso 0.5 1 calc R . . A 2
Cl3 Cl 0.84720(15) 0.39101(12) 1.05092(10) 0.0702(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7738(2) 0.33749(16) 0.80711(17) 0.0464(4) Uani 0.5 1 d . . . A 2
Cl1 Cl 0.5371(2) 0.3420(3) 0.9436(3) 0.0687(7) Uani 0.5 1 d . . . A 2
Cl5 Cl 0.59443(17) 0.44153(16) 1.11597(16) 0.0420(4) Uani 0.5 1 d . . . A 1
Cl4 Cl 0.6064(4) 0.3127(2) 0.9051(2) 0.0729(8) Uani 0.5 1 d . . . A 1
C23 C 0.6971(8) 0.4272(6) 0.9998(8) 0.0406(17) Uani 0.5 1 d . . . A 1
H23 H 0.716124 0.502371 0.960195 0.049 Uiso 0.5 1 calc R . . A 1
H1A H 0.285(5) 0.316(4) 0.114(4) 0.047(11) Uiso 1 1 d . . . . .
H1B H 0.130(5) 0.383(4) 0.161(4) 0.065(14) Uiso 1 1 d . . . . .
H1C H 0.159(5) 0.228(4) 0.203(4) 0.055(13) 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
Fe01 N1 1.957(2) . ?
Fe01 N1 1.957(2) 2_666 ?
Fe01 N4 1.999(2) 2_666 ?
Fe01 N4 1.999(2) . ?
Fe01 N5 1.933(3) 2_666 ?
Fe01 N5 1.933(2) . ?
F2 C1 1.331(4) . ?
F3 C1 1.334(4) . ?
F1 C1 1.331(4) . ?
N3 C15 1.376(4) . ?
N3 C7 1.368(3) . ?
N3 C8 1.449(3) . ?
N1 N2 1.366(3) . ?
N1 C7 1.316(4) . ?
N4 C5 1.361(3) . ?
N4 C6 1.342(4) . ?
N2 C15 1.316(4) . ?
N5 C24 1.151(4) . ?
C15 C16 1.473(4) . ?
C7 C5 1.459(4) . ?
C8 C9 1.383(4) . ?
C8 C14 1.383(4) . ?
C5 C4 1.389(4) . ?
C2 C3 1.383(4) . ?
C2 C6 1.389(4) . ?
C2 C1 1.504(4) . ?
C16 C21 1.395(4) . ?
C16 C17 1.394(4) . ?
C24 B1 1.578(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(4) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C13 C11 1.390(5) . ?
C13 C14 1.385(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.393(4) . ?
C11 C10 1.393(5) . ?
C11 C12 1.507(4) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.383(4) . ?
C10 H10 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.399(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.371(5) . ?
C19 H19 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
B1 H1A 1.11(4) . ?
B1 H1B 1.17(5) . ?
B1 H1C 1.13(4) . ?
C22 H22 0.9800 . ?
C22 Cl3 1.888(8) . ?
C22 Cl2 1.734(9) . ?
C22 Cl1 1.773(8) . ?
Cl3 C23 1.640(7) . ?
Cl5 C23 1.767(10) . ?
Cl4 C23 1.753(8) . ?
C23 H23 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
N1 Fe01 N1 180.0 . 2_666 ?
N1 Fe01 N4 99.97(9) 2_666 . ?
N1 Fe01 N4 99.98(9) . 2_666 ?
N1 Fe01 N4 80.02(9) . . ?
N1 Fe01 N4 80.03(9) 2_666 2_666 ?
N4 Fe01 N4 180.00(5) . 2_666 ?
N5 Fe01 N1 90.19(10) . 2_666 ?
N5 Fe01 N1 89.81(10) . . ?
N5 Fe01 N1 89.81(10) 2_666 2_666 ?
N5 Fe01 N1 90.19(10) 2_666 . ?
N5 Fe01 N4 88.91(10) . . ?
N5 Fe01 N4 88.91(10) 2_666 2_666 ?
N5 Fe01 N4 91.09(10) 2_666 . ?
N5 Fe01 N4 91.09(10) . 2_666 ?
N5 Fe01 N5 180.00(9) . 2_666 ?
C15 N3 C8 128.2(2) . . ?
C7 N3 C15 104.8(2) . . ?
C7 N3 C8 126.9(2) . . ?
N2 N1 Fe01 135.80(18) . . ?
C7 N1 Fe01 115.42(19) . . ?
C7 N1 N2 108.8(2) . . ?
C5 N4 Fe01 116.50(18) . . ?
C6 N4 Fe01 125.70(19) . . ?
C6 N4 C5 117.8(2) . . ?
C15 N2 N1 107.0(2) . . ?
C24 N5 Fe01 178.3(2) . . ?
N3 C15 C16 127.1(2) . . ?
N2 C15 N3 110.1(2) . . ?
N2 C15 C16 122.8(3) . . ?
N3 C7 C5 132.9(2) . . ?
N1 C7 N3 109.3(2) . . ?
N1 C7 C5 117.8(2) . . ?
C9 C8 N3 118.8(3) . . ?
C9 C8 C14 121.4(3) . . ?
C14 C8 N3 119.8(3) . . ?
N4 C5 C7 110.0(2) . . ?
N4 C5 C4 122.8(3) . . ?
C4 C5 C7 127.2(3) . . ?
C3 C2 C6 119.8(3) . . ?
C3 C2 C1 120.4(3) . . ?
C6 C2 C1 119.7(3) . . ?
C21 C16 C15 123.3(3) . . ?
C17 C16 C15 117.3(3) . . ?
C17 C16 C21 119.4(3) . . ?
N5 C24 B1 179.2(3) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
N4 C6 C2 122.1(3) . . ?
N4 C6 H6 118.9 . . ?
C2 C6 H6 118.9 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C11 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C11 120.9(3) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C13 C11 C10 119.0(3) . . ?
C13 C11 C12 120.6(3) . . ?
C10 C11 C12 120.4(3) . . ?
C8 C14 C13 119.0(3) . . ?
C8 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
F2 C1 F3 106.5(3) . . ?
F2 C1 F1 107.3(3) . . ?
F2 C1 C2 112.5(3) . . ?
F3 C1 C2 111.4(3) . . ?
F1 C1 F3 106.5(3) . . ?
F1 C1 C2 112.4(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 B1 H1A 105(2) . . ?
C24 B1 H1B 105(2) . . ?
C24 B1 H1C 110(2) . . ?
H1A B1 H1B 114(3) . . ?
H1A B1 H1C 110(3) . . ?
H1B B1 H1C 112(3) . . ?
Cl3 C22 H22 108.0 . . ?
Cl2 C22 H22 108.0 . . ?
Cl2 C22 Cl3 107.2(4) . . ?
Cl2 C22 Cl1 110.9(5) . . ?
Cl1 C22 H22 108.0 . . ?
Cl1 C22 Cl3 114.6(4) . . ?
Cl3 C23 Cl5 107.8(5) . . ?
Cl3 C23 Cl4 108.7(4) . . ?
Cl3 C23 H23 110.2 . . ?
Cl5 C23 H23 110.2 . . ?
Cl4 C23 Cl5 109.6(4) . . ?
Cl4 C23 H23 110.2 . . ?

_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
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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_exp_3296
_database_code_depnum_ccdc_archive 'CCDC 2098940'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker Luca Bondi Santiago RodriguezJimenez Humphrey Feltham'
;University of Otago
New Zealand
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            '[Fe(L-F)2(NCBH3)2].solvent'
_chemical_name_systematic        'iron(II) pyridyl-triazole complex'
_chemical_formula_moiety         'C42 H36 B2 F2 Fe N10, 2(C H3 N O2)'
_chemical_formula_sum            'C44 H42 B2 F2 Fe N12 O4'
_chemical_formula_weight         918.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCNHOBF
_chemical_oxdiff_usercomment     M179
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.3350(6)
_cell_length_b                   11.0887(8)
_cell_length_c                   12.5957(6)
_cell_angle_alpha                90.610(5)
_cell_angle_beta                 92.312(5)
_cell_angle_gamma                106.356(7)
_cell_volume                     1115.83(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4578
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.0130
_cell_measurement_theta_min      5.2990
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.004
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7840
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.091
_diffrn_reflns_theta_min         4.156
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  35.00   1.00    2.00    --  -41.54  77.00-120.00  108
  2  ω   -115.00 -33.00   1.00    2.00    --  -41.54 -57.00 120.00   82
  3  ω    -35.00  19.00   1.00    2.00    --  -41.54  38.00  90.00   54
  4  ω     13.00 113.00   1.00    2.00    --   41.54  57.00   0.00  100
  5  ω     82.00 129.00   1.00    2.00    --   41.54 178.00 150.00   47
  6  ω     30.00  69.00   1.00    6.00    --  112.00 -95.00 -60.00   39
  7  ω     44.00 105.00   1.00    6.00    --  112.00 -95.00   0.00   61
  8  ω     56.00 126.00   1.00    6.00    --  112.00 -30.00-120.00   70
  9  ω     95.00 144.00   1.00    6.00    --  112.00 -77.00  30.00   49
 10  ω     37.00  69.00   1.00    6.00    --  112.00 -77.00  30.00   32
 11  ω     53.00 126.00   1.00    6.00    --  112.00 -30.00  90.00   73
 12  ω     78.00 118.00   1.00    6.00    --  112.00-125.00 120.00   40
 13  ω     63.00 114.00   1.00    6.00    --  112.00-125.00-120.00   51
 14  ω     86.00 157.00   1.00    6.00    --  112.00  30.00 150.00   71
 15  ω     47.00  74.00   1.00    6.00    --  112.00-125.00 120.00   27
 16  ω     85.00 177.00   1.00    6.00    --  112.00  30.00  60.00   92
 17  ω     64.00 116.00   1.00    6.00    --  112.00 -45.00   0.00   52
 18  ω     98.00 129.00   1.00    6.00    --  112.00 125.00  60.00   31
 19  ω    136.00 161.00   1.00    6.00    --  112.00 125.00  60.00   25
 20  ω     80.00 108.00   1.00    6.00    --  112.00-125.00 -30.00   28
 21  ω    106.00 133.00   1.00    6.00    --  112.00 125.00 -30.00   27
 22  ω     93.00 118.00   1.00    6.00    --  112.00-125.00  30.00   25
 23  ω     46.00  65.00   1.00    6.00    --  112.00-140.00 -62.06   19
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0854431000
_diffrn_orient_matrix_UB_12      -0.0084153000
_diffrn_orient_matrix_UB_13      -0.1049271000
_diffrn_orient_matrix_UB_21      -0.1233365000
_diffrn_orient_matrix_UB_22      -0.1306201000
_diffrn_orient_matrix_UB_23      -0.0240457000
_diffrn_orient_matrix_UB_31      -0.1211113000
_diffrn_orient_matrix_UB_32      0.0619925000
_diffrn_orient_matrix_UB_33      -0.0583421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4216
_reflns_number_total             4482
_reflns_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.080
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0886
_refine_ls_restrained_S_all      1.068
_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)+(0.1847P)²+1.6334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2591
_refine_ls_wR_factor_ref         0.2610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C17(H17),
 C18(H18), C20(H20)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 0.000000 0.500000 0.0151(3) Uani 1 2 d S T P . .
F1 F 0.6587(3) 0.4106(2) 0.75030(19) 0.0264(6) Uani 1 1 d . . . . .
O1 O 0.0425(5) 0.3460(4) 0.6242(4) 0.0438(10) Uani 1 1 d . . . . .
O2 O 0.2913(4) 0.3342(4) 0.6008(4) 0.0460(10) Uani 1 1 d . . . . .
N1 N 0.6224(4) 0.0600(3) 0.3703(2) 0.0168(6) Uani 1 1 d . . . . .
N2 N 0.6312(4) 0.0094(3) 0.2710(2) 0.0184(7) Uani 1 1 d . . . . .
N3 N 0.7085(4) 0.2167(3) 0.2634(3) 0.0195(7) Uani 1 1 d . . . . .
N4 N 0.6038(4) 0.1812(3) 0.5414(3) 0.0173(7) Uani 1 1 d . . . . .
N5 N 0.6823(4) -0.0540(3) 0.5662(3) 0.0189(7) Uani 1 1 d . . . . .
N6 N 0.1458(5) 0.2871(4) 0.6216(3) 0.0263(8) Uani 1 1 d . . . . .
C1 C 0.6839(5) 0.1058(4) 0.2082(3) 0.0191(8) Uani 1 1 d . . . . .
C2 C 0.7076(5) 0.0922(4) 0.0935(3) 0.0186(8) Uani 1 1 d . . . . .
C3 C 0.7765(6) -0.0007(4) 0.0589(3) 0.0262(9) Uani 1 1 d . . . . .
H3 H 0.821(8) -0.045(7) 0.110(5) 0.045(17) Uiso 1 1 d . . . . .
C4 C 0.7923(6) -0.0209(5) -0.0487(4) 0.0294(9) Uani 1 1 d . . . . .
H4 H 0.831(7) -0.092(6) -0.079(5) 0.031(14) Uiso 1 1 d . . . . .
C5 C 0.7401(6) 0.0531(4) -0.1221(3) 0.0277(9) Uani 1 1 d . . . . .
H5 H 0.750051 0.040067 -0.194358 0.033 Uiso 1 1 calc R . . . .
C6 C 0.6726(7) 0.1471(5) -0.0877(4) 0.0338(10) Uani 1 1 d . . . . .
H6 H 0.638418 0.197564 -0.137138 0.041 Uiso 1 1 calc R . . . .
C7 C 0.6558(6) 0.1662(4) 0.0194(3) 0.0264(9) Uani 1 1 d . . . . .
H7 H 0.609613 0.228879 0.041721 0.032 Uiso 1 1 calc R . . . .
C8 C 0.7498(5) 0.3406(4) 0.2193(3) 0.0188(8) Uani 1 1 d . . . . .
C9 C 0.9125(5) 0.3952(4) 0.1877(3) 0.0212(8) Uani 1 1 d . . . . .
H9 H 0.996717 0.356723 0.201441 0.025 Uiso 1 1 calc R . . . .
C10 C 0.9450(6) 0.5086(4) 0.1352(3) 0.0262(9) Uani 1 1 d . . . . .
H10 H 1.052999 0.547027 0.114620 0.031 Uiso 1 1 calc R . . . .
C11 C 0.8195(6) 0.5656(4) 0.1130(3) 0.0274(9) Uani 1 1 d . . . . .
C12 C 0.8546(8) 0.6855(5) 0.0515(4) 0.0402(12) Uani 1 1 d . . . . .
H12A H 0.928224 0.752882 0.093480 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.751491 0.705175 0.035001 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.906563 0.674846 -0.013290 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.6597(6) 0.5104(4) 0.1489(4) 0.0280(9) Uani 1 1 d . . . . .
H13 H 0.575711 0.549574 0.137134 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6250(6) 0.3974(4) 0.2022(3) 0.0253(9) Uani 1 1 d . . . . .
H14 H 0.518329 0.360729 0.225932 0.030 Uiso 1 1 calc R . . . .
C15 C 0.6702(5) 0.1832(4) 0.3647(3) 0.0181(8) Uani 1 1 d . . . . .
C16 C 0.6716(5) 0.2574(4) 0.4608(3) 0.0205(8) Uani 1 1 d . . . . .
C17 C 0.7366(5) 0.3857(4) 0.4732(3) 0.0233(8) Uani 1 1 d . . . . .
H17 H 0.782712 0.434082 0.416226 0.028 Uiso 1 1 calc R . . . .
C18 C 0.7325(5) 0.4422(4) 0.5720(3) 0.0231(8) Uani 1 1 d . . . . .
H18 H 0.772651 0.528732 0.583191 0.028 Uiso 1 1 calc R . . . .
C19 C 0.6658(5) 0.3630(4) 0.6517(3) 0.0200(8) Uani 1 1 d . . . . .
C20 C 0.6007(5) 0.2341(4) 0.6359(3) 0.0202(8) Uani 1 1 d . . . . .
H20 H 0.554508 0.184318 0.692172 0.024 Uiso 1 1 calc R . . . .
C21 C 0.7649(5) -0.1063(4) 0.6108(3) 0.0207(8) Uani 1 1 d . . . . .
C22 C 0.0898(7) 0.1519(4) 0.6423(4) 0.0343(10) Uani 1 1 d . . . . .
H22A H 0.016408 0.137478 0.700538 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.185204 0.122434 0.659908 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.031311 0.107489 0.580033 0.051 Uiso 1 1 calc GR . . . .
B1 B 0.8782(6) -0.1790(5) 0.6723(4) 0.0268(10) Uani 1 1 d . . . . .
H1A H 0.944(8) -0.220(6) 0.612(5) 0.037(15) Uiso 1 1 d . . . . .
H1B H 0.794(7) -0.260(6) 0.715(5) 0.033(15) Uiso 1 1 d . . . . .
H1C H 0.959(8) -0.112(7) 0.727(5) 0.046(18) 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
Fe1 N1 1.981(3) . ?
Fe1 N1 1.981(3) 2_656 ?
Fe1 N4 2.005(3) 2_656 ?
Fe1 N4 2.005(3) . ?
Fe1 N5 1.945(3) . ?
Fe1 N5 1.945(3) 2_656 ?
F1 C19 1.354(5) . ?
O1 N6 1.219(5) . ?
O2 N6 1.218(5) . ?
N1 N2 1.379(4) . ?
N1 C15 1.315(5) . ?
N2 C1 1.320(5) . ?
N3 C1 1.366(5) . ?
N3 C8 1.442(5) . ?
N3 C15 1.358(5) . ?
N4 C16 1.364(5) . ?
N4 C20 1.326(5) . ?
N5 C21 1.152(6) . ?
N6 C22 1.469(6) . ?
C1 C2 1.479(5) . ?
C2 C3 1.387(6) . ?
C2 C7 1.383(6) . ?
C3 H3 0.94(7) . ?
C3 C4 1.388(6) . ?
C4 H4 1.01(6) . ?
C4 C5 1.379(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(6) . ?
C8 C14 1.371(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(7) . ?
C11 C12 1.509(6) . ?
C11 C13 1.396(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.391(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.454(6) . ?
C16 C17 1.376(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(6) . ?
C19 C20 1.387(6) . ?
C20 H20 0.9300 . ?
C21 B1 1.590(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
B1 H1A 1.12(6) . ?
B1 H1B 1.13(6) . ?
B1 H1C 1.07(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 2_656 ?
N1 Fe1 N4 79.90(13) 2_656 2_656 ?
N1 Fe1 N4 79.91(13) . . ?
N1 Fe1 N4 100.10(13) 2_656 . ?
N1 Fe1 N4 100.10(13) . 2_656 ?
N4 Fe1 N4 180.00(9) 2_656 . ?
N5 Fe1 N1 94.09(13) . . ?
N5 Fe1 N1 94.09(13) 2_656 2_656 ?
N5 Fe1 N1 85.91(13) 2_656 . ?
N5 Fe1 N1 85.91(13) . 2_656 ?
N5 Fe1 N4 86.43(14) . 2_656 ?
N5 Fe1 N4 86.43(14) 2_656 . ?
N5 Fe1 N4 93.57(14) 2_656 2_656 ?
N5 Fe1 N4 93.57(14) . . ?
N5 Fe1 N5 180.0 . 2_656 ?
N2 N1 Fe1 135.5(2) . . ?
C15 N1 Fe1 113.0(3) . . ?
C15 N1 N2 108.5(3) . . ?
C1 N2 N1 106.1(3) . . ?
C1 N3 C8 126.4(3) . . ?
C15 N3 C1 105.1(3) . . ?
C15 N3 C8 128.3(3) . . ?
C16 N4 Fe1 115.4(3) . . ?
C20 N4 Fe1 126.4(3) . . ?
C20 N4 C16 117.9(4) . . ?
C21 N5 Fe1 166.4(3) . . ?
O1 N6 C22 117.9(4) . . ?
O2 N6 O1 123.4(4) . . ?
O2 N6 C22 118.7(4) . . ?
N2 C1 N3 110.7(3) . . ?
N2 C1 C2 123.4(4) . . ?
N3 C1 C2 125.9(3) . . ?
C3 C2 C1 119.2(4) . . ?
C7 C2 C1 121.5(4) . . ?
C7 C2 C3 119.3(4) . . ?
C2 C3 H3 119(4) . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 120(4) . . ?
C3 C4 H4 124(3) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 116(3) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C9 C8 N3 119.2(4) . . ?
C14 C8 N3 118.9(4) . . ?
C14 C8 C9 121.8(4) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.1(4) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 C13 118.9(4) . . ?
C13 C11 C12 120.3(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13 119.7 . . ?
C14 C13 C11 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C8 C14 C13 119.2(4) . . ?
C8 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N1 C15 N3 109.7(3) . . ?
N1 C15 C16 118.4(3) . . ?
N3 C15 C16 131.9(4) . . ?
N4 C16 C15 110.4(4) . . ?
N4 C16 C17 123.2(4) . . ?
C17 C16 C15 126.4(4) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 121.9 . . ?
C19 C18 C17 116.2(4) . . ?
C19 C18 H18 121.9 . . ?
F1 C19 C18 119.7(4) . . ?
F1 C19 C20 117.5(3) . . ?
C18 C19 C20 122.8(4) . . ?
N4 C20 C19 120.6(4) . . ?
N4 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N5 C21 B1 179.7(5) . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 B1 H1A 108(3) . . ?
C21 B1 H1B 108(3) . . ?
C21 B1 H1C 106(4) . . ?
H1A B1 H1B 107(4) . . ?
H1A B1 H1C 115(5) . . ?
H1B B1 H1C 112(5) . . ?

_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 3.133
_oxdiff_exptl_absorpt_empirical_full_min 0.372
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       'Magnetic properties'
