# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_oir3
_database_code_depnum_ccdc_archive 'CCDC 1952397'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H10 Br N3'
_chemical_formula_sum            'C13 H10 Br N3'
_chemical_formula_weight         288.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4679(11)
_cell_length_b                   3.8858(4)
_cell_length_c                   24.813(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.936(10)
_cell_angle_gamma                90
_cell_volume                     1099.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1311
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.4430
_cell_measurement_theta_min      4.0910
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    3.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7336
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.652
_diffrn_reflns_theta_min         3.572
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  32.00   1.00   57.57    --   10.40 -37.00 150.00   96
  2  ω    -25.00  37.00   1.00   57.57    --   10.40  89.00  70.00   62
  3  ω    -14.00  76.00   1.00   57.57    --   10.40  37.00 -30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0234564000
_diffrn_orient_matrix_UB_12      0.0016668000
_diffrn_orient_matrix_UB_13      -0.0253556000
_diffrn_orient_matrix_UB_21      -0.0251942000
_diffrn_orient_matrix_UB_22      0.1644257000
_diffrn_orient_matrix_UB_23      -0.0056469000
_diffrn_orient_matrix_UB_31      0.0518193000
_diffrn_orient_matrix_UB_32      0.0791112000
_diffrn_orient_matrix_UB_33      0.0122898000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                1786
_reflns_number_total             2657
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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         1.148
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.063
_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)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1324
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.027) H3(0.028) H7A(0.036) H7B(0.036) H7C(0.036) H10(0.031)
 H9(0.028) H4(0.026) H11(0.033) H12(0.027)
 Fixed X: H1(0.956) H3(0.6406) H7A(0.8483) H7B(0.8365) H7C(0.8766) H10(0.5095)
 H9(0.6884) H4(0.5549) H11(0.3356) H12(0.3349)
 Fixed Y: H1(0.2767) H3(0.0086) H7A(0.906) H7B(0.8552) H7C(0.54) H10(1.0199)
 H9(0.9564) H4(0.2203) H11(0.8137) H12(0.5445)
 Fixed Z: H1(0.5318) H3(0.5771) H7A(0.4009) H7B(0.3366) H7C(0.3757)
 H10(0.2158) H9(0.269) H4(0.4934) H11(0.2454) H12(0.3292)
;
_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
Br1 Br 0.88231(5) -0.03752(13) 0.62817(2) 0.0262(2) Uani 1 1 d . . . . .
N2 N 0.7043(4) 0.6433(11) 0.37219(17) 0.0187(10) Uani 1 1 d . . . . .
N1 N 0.8253(4) 0.3844(11) 0.47530(18) 0.0220(10) Uani 1 1 d . . . . .
N3 N 0.5352(4) 0.4476(10) 0.40032(17) 0.0202(10) Uani 1 1 d . . . . .
C2 C 0.8079(5) 0.1238(13) 0.5613(2) 0.0199(12) Uani 1 1 d . . . . .
C1 C 0.8733(5) 0.2639(13) 0.5236(2) 0.0227(13) Uani 1 1 d . . . . .
H1 H 0.9560 0.2767 0.5318 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7080(4) 0.3632(12) 0.4655(2) 0.0175(11) Uani 1 1 d . . . . .
C3 C 0.6872(5) 0.1036(13) 0.5513(2) 0.0237(12) Uani 1 1 d . . . . .
H3 H 0.6406 0.0086 0.5771 0.028 Uiso 1 1 calc R . . . .
C7 C 0.8264(4) 0.7444(13) 0.3713(2) 0.0238(13) Uani 1 1 d . . . . .
H7A H 0.8483 0.9060 0.4009 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.8365 0.8552 0.3366 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.8766 0.5400 0.3757 0.036 Uiso 1 1 calc GR . . . .
C6 C 0.6502(4) 0.4852(12) 0.4132(2) 0.0184(11) Uani 1 1 d . . . . .
C10 C 0.5119(5) 0.9101(14) 0.2501(2) 0.0254(13) Uani 1 1 d . . . . .
H10 H 0.5095 1.0199 0.2158 0.031 Uiso 1 1 calc R . . . .
C8 C 0.6167(5) 0.7148(12) 0.3314(2) 0.0194(12) Uani 1 1 d . . . . .
C9 C 0.6176(5) 0.8749(13) 0.2812(2) 0.0235(13) Uani 1 1 d . . . . .
H9 H 0.6884 0.9564 0.2690 0.028 Uiso 1 1 calc R . . . .
C13 C 0.5128(5) 0.5937(13) 0.3496(2) 0.0206(12) Uani 1 1 d . . . . .
C4 C 0.6375(5) 0.2278(12) 0.5021(2) 0.0217(12) Uani 1 1 d . . . . .
H4 H 0.5549 0.2203 0.4934 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4071(5) 0.7865(14) 0.2680(2) 0.0273(14) Uani 1 1 d . . . . .
H11 H 0.3356 0.8137 0.2454 0.033 Uiso 1 1 calc R . . . .
C12 C 0.4058(5) 0.6280(14) 0.3173(2) 0.0228(12) Uani 1 1 d . . . . .
H12 H 0.3349 0.5445 0.3292 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.893(5) . ?
N2 C7 1.457(6) . ?
N2 C6 1.388(6) . ?
N2 C8 1.379(6) . ?
N1 C1 1.349(6) . ?
N1 C5 1.345(6) . ?
N3 C6 1.332(6) . ?
N3 C13 1.381(7) . ?
C2 C1 1.371(7) . ?
C2 C3 1.384(7) . ?
C1 H1 0.9500 . ?
C5 C6 1.473(7) . ?
C5 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.375(8) . ?
C10 C11 1.409(8) . ?
C8 C9 1.393(7) . ?
C8 C13 1.398(7) . ?
C9 H9 0.9500 . ?
C13 C12 1.401(7) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.371(7) . ?
C12 H12 0.9500 . ?

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
C6 N2 C7 129.3(4) . . ?
C8 N2 C7 124.3(4) . . ?
C8 N2 C6 106.3(4) . . ?
C5 N1 C1 116.7(4) . . ?
C6 N3 C13 105.1(4) . . ?
C1 C2 Br1 120.1(4) . . ?
C1 C2 C3 120.5(5) . . ?
C3 C2 Br1 119.4(4) . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N1 C5 C6 119.4(4) . . ?
N1 C5 C4 123.1(5) . . ?
C4 C5 C6 117.5(5) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.0(5) . . ?
C4 C3 H3 121.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C6 C5 126.4(4) . . ?
N3 C6 N2 112.3(4) . . ?
N3 C6 C5 121.3(4) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(5) . . ?
C11 C10 H10 119.3 . . ?
N2 C8 C9 132.4(5) . . ?
N2 C8 C13 106.0(4) . . ?
C9 C8 C13 121.6(5) . . ?
C10 C9 C8 117.3(5) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
N3 C13 C8 110.4(5) . . ?
N3 C13 C12 129.1(5) . . ?
C8 C13 C12 120.6(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.0 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C13 C12 H12 121.2 . . ?
C11 C12 C13 117.6(5) . . ?
C11 C12 H12 121.2 . . ?

_olex2_date_sample_data_collection 2018-10-22
_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 1.207
_oxdiff_exptl_absorpt_empirical_full_min 0.867
####################################################################### 
# 
# 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_lir2
_database_code_depnum_ccdc_archive 'CCDC 1952400'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        IR-LT-020(3L1M)
_chemical_formula_moiety         
'C58 H43.5 Fe N12.5 O3, B F4, B F3.84, C1.9 H3 N0.72, 0.86(C2 H3 N1)'
_chemical_formula_sum            'C61.62 H49.07 B2 F7.84 Fe N14.07 O3'
_chemical_formula_weight         1261.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.5589(7)
_cell_length_b                   14.5471(9)
_cell_length_c                   21.5140(12)
_cell_angle_alpha                71.694(5)
_cell_angle_beta                 81.751(5)
_cell_angle_gamma                70.445(6)
_cell_volume                     2953.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5573
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.4390
_cell_measurement_theta_min      1.9650
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_preparation       'diffusion of diethyl ether into acetonitrile'
_exptl_crystal_recrystallization_method 
'diffusion of diethyl ether into acetonitrile'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.732
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24792
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.479
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.732
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  96.00   1.00    8.00    --    7.40  30.00-180.00  176
  2  ω    -80.00  16.00   1.00    8.00    --    7.40  60.00-120.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8895
_reflns_number_total             13157
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_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         1.262
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         13157
_refine_ls_number_restraints     448
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.052
_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)+(0.1349P)²+3.5102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2558
_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. Restrained distances
 C9BA-C8BA = C3BA-C3 = C3A-C1A = C2_$1-C1_$1
 1.46 with sigma of 0.001
 N1AB-C3A = N4AA-C3 = N2AA-C9BA = N1AA_$1-C1_$1
 1.16 with sigma of 0.01
 C3BA-C3
 1.45 with sigma of 0.02
 C3A-C1A = C3BA-C3 = C9BA-C8BA = C2_$1-C1_$1
 1.45 with sigma of 0.02
 O2-C5BA
 1.2 with sigma of 0.001
 N1AB_$2-O2
 -3 with sigma of 0.02
 C3BA-C3 \\sim C1A-C3A
 with sigma of 0.02
 C19-C5BA \\sim C5BA-N3BA
 with sigma of 0.001
 C62-C70 \\sim C62-C70A
 with sigma of 0.02
 C12-C19 \\sim C12A-C19A
 with sigma of 0.02
 C12-N3BA \\sim C12A-N3BB
 with sigma of 0.02
 C12-C5BA \\sim C12A-C5BB
 with sigma of 0.02
 C19-C88 \\sim C19A-C88A
 with sigma of 0.02
 C88-C70 \\sim C88A-C70A
 with sigma of 0.02
 C70-C68 \\sim C70A-C68A
 with sigma of 0.02
 C68-N3BA \\sim C68A-N3BB
 with sigma of 0.02
 C5BA-O2 \\sim C5BB-O2A
 with sigma of 0.02
 C62-C88 \\sim C62-C88A
 with sigma of 0.04
 C62-C68 \\sim C62-C68A
 with sigma of 0.04
 C12-C88 \\sim C12A-C88A
 with sigma of 0.04
 C12-C68 \\sim C12A-C68A
 with sigma of 0.04
 C12-O2 \\sim C12A-O2A
 with sigma of 0.04
 C19-C70 \\sim C19A-C70A
 with sigma of 0.04
 C19-N3BA \\sim C19A-N3BB
 with sigma of 0.04
 C19-C5BA \\sim C19A-C5BB
 with sigma of 0.04
 C88-C68 \\sim C88A-C68A
 with sigma of 0.04
 C70-N3BA \\sim C70A-N3BB
 with sigma of 0.04
 N3BA-C5BA \\sim N3BB-C5BB
 with sigma of 0.04
 C70A-C62 \\sim C70-C62
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N3BA \\sim C70 \\sim C88 \\sim C68 \\sim C19 \\sim C12: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
C5BA \\sim C12 \\sim C19 \\sim N3BA: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C70 \\sim C68 \\sim C88 \\sim C12 \\sim N3BA \\sim C19 \\sim C5BA \\sim O2:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C3BA \\sim C3A \\sim C3 \\sim N4AA \\sim N1AB \\sim C1A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
N1AB \\sim N4AA \\sim C3 \\sim C3A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C12 \\sim C19 \\sim C88 \\sim C70 \\sim C68 \\sim N3BA \\sim C70A \\sim C88A
\\sim C19A \\sim C12A \\sim N3BB \\sim C68A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C5BA \\sim O2 \\sim C5BB \\sim O2A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O2A \\sim O2: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C12, C19, C88, C70, C68, N3BA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C68, C70, C88, C19, C12, C62, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1AB, C3A, C1A, C3BA, C3, N4AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C19, C88, C70, C68, N3BA, C5BA, O2, C70A, C19A, C12A, C5BB, O2A, N3BB,
 C68A, C88A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F4AA)=Sof(F5AA)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(C3BA)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(N4AA)=Sof(C3)=FVAR(2)
 Sof(C70A)=Sof(C88A)=Sof(H88A)=Sof(C19A)=Sof(H19A)=Sof(C12A)=Sof(C5BB)=
 Sof(H5BB)=Sof(O2A)=Sof(N3BB)=Sof(C68A)=Sof(H68A)=1-FVAR(3)
 Sof(C12)=Sof(C19)=Sof(H19)=Sof(C88)=Sof(H88)=Sof(C70)=Sof(C68)=Sof(H68)=
 Sof(N3BA)=Sof(C5BA)=Sof(H5BA)=Sof(O2)=FVAR(3)
 Fixed Sof: C1A(0.25) H1AA(0.25) H1AB(0.25) H1AC(0.25) C3A(0.25) N1AB(0.25)
 C1(0.5) N1AA(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
6.a Me refined with riding coordinates:
 C4BA(H4BA,H4BB,H4BC), C9AA(H9AA,H9AB,H9AC), C7BA(H7BA,H7BB,H7BC), C2(H2A,H2B,
 H2C)
6.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C58(H58), C40(H40), C29(H29), C33(H33), C36(H36), C42(H42),
 C43(H43), C56(H56), C53(H53), C63(H63), C32(H32), C59(H59), C64(H64), C87(H87),
  C71(H71), C60(H60), C55(H55), C19(H19), C88(H88), C68(H68), C69(H69),
 C75(H75), C79(H79), C4AA(H4AA), C1BA(H1BA), C15(H15), C0BA(H0BA), C7AA(H7AA),
 C13(H13), C6AA(H6AA), C11(H11), C5BA(H5BA), C88A(H88A), C19A(H19A), C5BB(H5BB),
  C68A(H68A)
6.c Fitted hexagon refined as free rotating group:
 N11(C25,C44,C58,C38,C40), C57(C2BA,C56,C53,C63,C32), C67(C87,C71,C60,C55,C41),
  C12(C19,C88,C70,C68,N3BA), C4AA(C1BA,C15,C0BA,C2AA,C0AA)
6.d Idealised Me refined as rotating group:
 C8BA(H8BA,H8BB,H8BC), C3BA(H3BA,H3BB,H3BC), C1A(H1AA,H1AB,H1AC)
;
_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 0.61110(5) 0.22262(4) 0.21799(3) 0.02125(17) Uani 1 1 d . . . . .
N5 N 0.6472(3) 0.1242(3) 0.31799(17) 0.0308(8) Uani 1 1 d . . . . .
N11 N 0.4269(2) 0.33064(15) 0.24513(11) 0.0268(7) Uani 1 1 d . . . . .
C25 C 0.3678(3) 0.41113(19) 0.19227(9) 0.0308(9) Uani 1 1 d G . . . .
C44 C 0.2639(3) 0.49417(18) 0.20301(12) 0.0414(12) Uani 1 1 d G . . . .
H44 H 0.2234 0.5492 0.1669 0.050 Uiso 1 1 calc R . . . .
C58 C 0.2191(2) 0.49674(17) 0.26662(14) 0.0424(12) Uani 1 1 d G . . . .
H58 H 0.1481 0.5535 0.2740 0.051 Uiso 1 1 calc R . . . .
C38 C 0.2782(3) 0.4163(2) 0.31948(11) 0.0346(10) Uani 1 1 d G . . . .
C40 C 0.3822(2) 0.33320(18) 0.30874(10) 0.0299(9) Uani 1 1 d G . . . .
H40 H 0.4226 0.2782 0.3449 0.036 Uiso 1 1 calc R . . . .
N13 N 0.3573(4) 0.4245(3) 0.07503(19) 0.0360(9) Uani 1 1 d . . . . .
N3AA N 0.1384(4) 0.3281(4) 0.4893(2) 0.0477(11) Uani 1 1 d . . . . .
N18 N 0.7456(3) 0.2727(3) 0.25168(18) 0.0287(8) Uani 1 1 d . . . . .
C21 C 1.1369(4) -0.0182(3) 0.1583(2) 0.0296(9) Uani 1 1 d . . . . .
C24 C 0.2305(4) 0.4138(4) 0.3884(3) 0.0383(11) Uani 1 1 d . . . . .
C26 C 1.4074(4) -0.0911(4) 0.1733(2) 0.0369(11) Uani 1 1 d . . . . .
N28 N 0.8343(4) 0.2825(3) 0.3371(2) 0.0392(10) Uani 1 1 d . . . . .
C29 C 0.1808(4) 0.3360(4) 0.4272(2) 0.0394(11) Uani 1 1 d . . . . .
H29 H 0.1769 0.2860 0.4084 0.047 Uiso 1 1 calc R . . . .
C33 C 0.6030(4) 0.0440(4) 0.3446(2) 0.0368(11) Uani 1 1 d . . . . .
H33 H 0.5424 0.0336 0.3208 0.044 Uiso 1 1 calc R . . . .
O34 O 0.1036(5) 0.4368(4) 0.6170(2) 0.0795(15) Uani 1 1 d . . . . .
N35 N 1.3623(4) -0.0838(3) 0.1163(2) 0.0397(10) Uani 1 1 d . . . . .
C36 C 1.3241(4) -0.0606(4) 0.2238(2) 0.0348(10) Uani 1 1 d . . . . .
H36 H 1.3603 -0.0651 0.2630 0.042 Uiso 1 1 calc R . . . .
C42 C 1.1865(4) -0.0235(3) 0.2157(2) 0.0328(10) Uani 1 1 d . . . . .
H42 H 1.1268 -0.0019 0.2494 0.039 Uiso 1 1 calc R . . . .
C43 C 1.2296(4) -0.0479(4) 0.1100(2) 0.0368(11) Uani 1 1 d . . . . .
H43 H 1.1961 -0.0423 0.0699 0.044 Uiso 1 1 calc R . . . .
C47 C 0.1481(5) 0.3967(5) 0.5152(3) 0.0513(14) Uani 1 1 d . . . . .
C48 C 0.4246(4) 0.3944(3) 0.1307(2) 0.0322(10) Uani 1 1 d . . . . .
C51 C 0.7336(4) 0.1400(4) 0.3513(2) 0.0330(10) Uani 1 1 d . . . . .
C57 C 0.36756(19) 0.1747(2) 0.17220(12) 0.0267(9) Uani 1 1 d . . . . .
C2BA C 0.3612(2) 0.1635(2) 0.11100(12) 0.0289(9) Uani 1 1 d G . . . .
C56 C 0.2376(3) 0.1948(2) 0.08291(11) 0.0373(11) Uani 1 1 d G . . . .
H56 H 0.2332 0.1871 0.0411 0.045 Uiso 1 1 calc R . . . .
C53 C 0.12035(19) 0.2372(2) 0.11601(14) 0.0386(11) Uani 1 1 d G . . . .
H53 H 0.0359 0.2586 0.0968 0.046 Uiso 1 1 calc R . . . .
C63 C 0.12673(19) 0.2484(2) 0.17721(13) 0.0364(11) Uani 1 1 d G . . . .
H63 H 0.0466 0.2774 0.1998 0.044 Uiso 1 1 calc R . . . .
C32 C 0.2503(2) 0.2172(2) 0.20531(11) 0.0315(9) Uani 1 1 d G . . . .
H32 H 0.2547 0.2248 0.2471 0.038 Uiso 1 1 calc R . . . .
C59 C 0.7793(5) 0.0726(5) 0.4119(2) 0.0510(15) Uani 1 1 d . . . . .
H59 H 0.8418 0.0832 0.4344 0.061 Uiso 1 1 calc R . . . .
C62 C 0.6406(5) -0.0252(4) 0.4052(3) 0.0494(11) Uani 1 1 d D U . . .
C64 C 0.2369(5) 0.4866(5) 0.4151(3) 0.0527(14) Uani 1 1 d . . . . .
H64 H 0.2687 0.5415 0.3898 0.063 Uiso 1 1 calc R . . . .
C67 C 0.8482(3) 0.3620(2) 0.28387(13) 0.0427(12) Uani 1 1 d . . . . .
C87 C 0.9045(3) 0.4392(3) 0.27490(17) 0.0611(18) Uani 1 1 d G . . . .
H87 H 0.9427 0.4442 0.3106 0.073 Uiso 1 1 calc R . . . .
C71 C 0.9049(4) 0.5092(2) 0.2136(2) 0.0648(18) Uani 1 1 d G . . . .
H71 H 0.9434 0.5620 0.2075 0.078 Uiso 1 1 calc R . . . .
C60 C 0.8491(3) 0.5019(2) 0.16134(16) 0.0569(16) Uani 1 1 d G . . . .
H60 H 0.8494 0.5497 0.1195 0.068 Uiso 1 1 calc R . . . .
C55 C 0.7927(3) 0.4246(2) 0.17031(14) 0.0460(13) Uani 1 1 d G . . . .
H55 H 0.7546 0.4197 0.1346 0.055 Uiso 1 1 calc R . . . .
C41 C 0.7923(3) 0.3547(2) 0.23158(15) 0.0346(10) Uani 1 1 d G . . . .
C12 C 0.4919(9) -0.2705(6) 0.4999(3) 0.0541(15) Uani 0.465(8) 1 d D U P A 1
C19 C 0.5128(9) -0.2416(7) 0.4322(3) 0.0541(15) Uani 0.465(8) 1 d DG U P A 1
H19 H 0.4931 -0.2775 0.4066 0.065 Uiso 0.465(8) 1 calc R . P A 1
C88 C 0.5625(12) -0.1603(8) 0.4019(3) 0.0541(14) Uani 0.465(8) 1 d DG U P A 1
H88 H 0.5768 -0.1406 0.3556 0.065 Uiso 0.465(8) 1 calc R . P A 1
C70 C 0.5913(14) -0.1079(8) 0.4393(5) 0.0541(14) Uani 0.465(8) 1 d DG U P A 1
C68 C 0.5704(11) -0.1368(7) 0.5070(4) 0.0541(15) Uani 0.465(8) 1 d DG U P A 1
H68 H 0.5901 -0.1010 0.5325 0.065 Uiso 0.465(8) 1 calc R . P A 1
N3BA N 0.5207(8) -0.2181(6) 0.5373(3) 0.0540(15) Uani 0.465(8) 1 d DG U P A 1
C69 C 0.1949(5) 0.4768(5) 0.4807(3) 0.0568(16) Uani 1 1 d . . . . .
H69 H 0.1986 0.5248 0.5013 0.068 Uiso 1 1 calc R . . . .
C74 C 0.7728(4) 0.2305(4) 0.3151(2) 0.0327(10) Uani 1 1 d . . . . .
C75 C 0.7316(5) -0.0096(5) 0.4381(3) 0.0554(13) Uani 1 1 d . U . . .
H75 H 0.7614 -0.0561 0.4793 0.067 Uiso 1 1 calc R . . . .
C79 C 0.1017(6) 0.3819(6) 0.5857(3) 0.0615(17) Uani 1 1 d . . . . .
H79 H 0.0687 0.3260 0.6069 0.074 Uiso 1 1 calc R . . . .
N9 N 0.5537(3) 0.3416(3) 0.12453(17) 0.0294(8) Uani 1 1 d . . . . .
N5AA N 0.4896(3) 0.1201(3) 0.09109(17) 0.0297(8) Uani 1 1 d . . . . .
N0AA N 0.5009(3) 0.1432(3) 0.18801(16) 0.0255(7) Uani 1 1 d . . . . .
C3AA C 0.5697(4) 0.1105(3) 0.1386(2) 0.0259(8) Uani 1 1 d . . . . .
C4AA C 0.6849(2) 0.2972(2) 0.02483(13) 0.0370(11) Uani 1 1 d . . . . .
H4AA H 0.7687 0.2633 0.0453 0.044 Uiso 1 1 calc R . . . .
C1BA C 0.6756(3) 0.3034(3) -0.04024(13) 0.0467(13) Uani 1 1 d G . . . .
H1BA H 0.7529 0.2738 -0.0642 0.056 Uiso 1 1 calc R . . . .
C15 C 0.5530(3) 0.3529(3) -0.07019(10) 0.0525(14) Uani 1 1 d G . . . .
H15 H 0.5466 0.3572 -0.1147 0.063 Uiso 1 1 calc R . . . .
C0BA C 0.4398(3) 0.3962(3) -0.03507(13) 0.0498(14) Uani 1 1 d G . . . .
H0BA H 0.3561 0.4301 -0.0555 0.060 Uiso 1 1 calc R . . . .
C2AA C 0.4492(2) 0.3900(2) 0.03000(13) 0.0361(10) Uani 1 1 d G . . . .
C0AA C 0.5717(3) 0.3405(2) 0.05995(10) 0.0316(9) Uani 1 1 d G . . . .
C5AA C 0.9907(4) 0.0157(3) 0.1480(2) 0.0283(9) Uani 1 1 d . . . . .
C7AA C 0.9374(4) -0.0241(3) 0.1112(2) 0.0326(10) Uani 1 1 d . . . . .
H7AA H 0.9954 -0.0713 0.0895 0.039 Uiso 1 1 calc R . . . .
C13 C 0.9007(4) 0.0868(3) 0.1779(2) 0.0267(9) Uani 1 1 d . . . . .
H13 H 0.9356 0.1153 0.2031 0.032 Uiso 1 1 calc R . . . .
O14 O 1.6128(4) -0.1439(4) 0.2258(3) 0.0783(15) Uani 1 1 d . . . . .
C6AA C 1.5549(5) -0.1341(4) 0.1787(3) 0.0536(14) Uani 1 1 d . . . . .
H6AA H 1.6071 -0.1553 0.1430 0.064 Uiso 1 1 calc R . . . .
N7 N 0.7676(3) 0.1158(3) 0.17225(16) 0.0254(7) Uani 1 1 d . . . . .
C11 C 0.7992(4) 0.0049(4) 0.1059(2) 0.0341(10) Uani 1 1 d . . . . .
H11 H 0.7616 -0.0230 0.0814 0.041 Uiso 1 1 calc R . . . .
C8AA C 0.7174(4) 0.0753(3) 0.1370(2) 0.0260(9) Uani 1 1 d . . . . .
C4BA C 0.2122(5) 0.4723(4) 0.0653(3) 0.0483(14) Uani 1 1 d . . . . .
H4BA H 0.1944 0.4850 0.0194 0.072 Uiso 1 1 calc R . . . .
H4BB H 0.1633 0.4268 0.0936 0.072 Uiso 1 1 calc R . . . .
H4BC H 0.1823 0.5369 0.0764 0.072 Uiso 1 1 calc R . . . .
C9AA C 0.8719(6) 0.2655(6) 0.4033(3) 0.0594(17) Uani 1 1 d . . . . .
H9AA H 0.9146 0.3158 0.4033 0.089 Uiso 1 1 calc R . . . .
H9AB H 0.7912 0.2723 0.4326 0.089 Uiso 1 1 calc R . . . .
H9AC H 0.9350 0.1968 0.4187 0.089 Uiso 1 1 calc R . . . .
F0AA F 0.0402(3) 0.3305(2) 0.96531(16) 0.0573(9) Uani 1 1 d . . . . .
F2AA F 0.0095(3) 0.1784(3) 0.98294(16) 0.0614(9) Uani 1 1 d . . . . .
F3AA F 0.1855(3) 0.2130(3) 0.92025(17) 0.0619(9) Uani 1 1 d . . . . .
F6AA F -0.0257(3) 0.2944(3) 0.88319(15) 0.0608(9) Uani 1 1 d . . . . .
B9 B 0.0519(6) 0.2539(5) 0.9375(3) 0.0426(13) Uani 1 1 d . . . . .
F4AA F 0.2318(5) 0.1408(4) 0.3745(2) 0.0893(16) Uani 0.960(6) 1 d . . P B 1
F5AA F 0.2813(4) -0.0132(3) 0.36127(19) 0.0698(12) Uani 0.960(6) 1 d . . P B 1
F2 F 0.0812(3) 0.0998(3) 0.33127(15) 0.0576(11) Uani 0.960(6) 1 d . . P B 1
F3 F 0.1257(4) 0.0342(4) 0.43829(16) 0.0755(14) Uani 0.960(6) 1 d . . P B 1
B6 B 0.1821(6) 0.0651(5) 0.3767(3) 0.0472(14) Uani 1 1 d . . . . .
C7BA C 0.5292(4) 0.1003(4) 0.0278(2) 0.0361(10) Uani 1 1 d . . . . .
H7BA H 0.6269 0.0687 0.0251 0.054 Uiso 1 1 calc R . . . .
H7BB H 0.4840 0.0543 0.0228 0.054 Uiso 1 1 calc R . . . .
H7BC H 0.5034 0.1645 -0.0072 0.054 Uiso 1 1 calc R . . . .
N2AA N -0.1267(6) 0.9044(4) 0.2997(3) 0.045(2) Uani 0.715(17) 1 d D . . C -1
C8BA C -0.0667(7) 0.7588(4) 0.2445(3) 0.065(3) Uani 0.96(2) 1 d D . . C -1
H8BA H -0.1229 0.7809 0.2069 0.097 Uiso 1 1 calc GR . . C -1
H8BB H -0.0828 0.6981 0.2761 0.097 Uiso 1 1 calc GR . . C -1
H8BC H 0.0283 0.7428 0.2297 0.097 Uiso 1 1 calc GR . . C -1
C9BA C -0.1003(6) 0.8403(4) 0.2758(3) 0.059(3) Uani 0.95(2) 1 d D . . C -1
C3BA C 0.1037(12) 0.8236(9) 0.4113(5) 0.068(3) Uani 0.608(10) 1 d D U P D 1
H3BA H 0.0309 0.8835 0.3901 0.102 Uiso 0.608(10) 1 calc GR . P D 1
H3BB H 0.1679 0.8454 0.4275 0.102 Uiso 0.608(10) 1 calc GR . P D 1
H3BC H 0.0662 0.7793 0.4481 0.102 Uiso 0.608(10) 1 calc GR . P D 1
N4AA N 0.2219(10) 0.7197(7) 0.3276(5) 0.084(3) Uani 0.608(10) 1 d D U P D 1
C3 C 0.1724(11) 0.7680(7) 0.3639(5) 0.069(3) Uani 0.608(10) 1 d D U P D 1
C1A C 0.043(2) 0.8555(15) 0.4296(13) 0.053(6) Uani 0.25 1 d D U P E 2
H1AA H -0.0077 0.8962 0.3903 0.079 Uiso 0.25 1 calc GR . P E 2
H1AB H 0.0684 0.9004 0.4480 0.079 Uiso 0.25 1 calc GR . P E 2
H1AC H -0.0119 0.8196 0.4621 0.079 Uiso 0.25 1 calc GR . P E 2
C3A C 0.1650(18) 0.7816(15) 0.4123(13) 0.049(6) Uani 0.25 1 d D U P E 2
N1AB N 0.253(2) 0.7155(19) 0.3999(19) 0.104(9) Uani 0.25 1 d D U P E 2
C1 C 0.5520(12) 0.5422(13) 0.3026(8) 0.098(8) Uani 0.5 1 d D . P . .
N1AA N 0.5438(11) 0.4632(13) 0.3317(8) 0.105(7) Uani 0.5 1 d D . P . .
C2 C 0.546(2) 0.6467(13) 0.2664(9) 0.133(9) Uani 0.5 1 d D . P . .
H2A H 0.6376 0.6504 0.2536 0.199 Uiso 0.5 1 calc R . P . .
H2B H 0.4948 0.6683 0.2270 0.199 Uiso 0.5 1 calc R . P . .
H2C H 0.5021 0.6916 0.2941 0.199 Uiso 0.5 1 calc R . P . .
C5BA C 0.4455(11) -0.3583(9) 0.5318(5) 0.077(4) Uani 0.465(8) 1 d D U P A 1
H5BA H 0.4266 -0.3965 0.5077 0.093 Uiso 0.465(8) 1 calc R . P A 1
O2 O 0.4326(18) -0.3796(15) 0.5904(5) 0.165(7) Uani 0.465(8) 1 d D U P A 1
C70A C 0.5896(12) -0.1132(8) 0.4246(5) 0.047(2) Uani 0.535(8) 1 d D U P A 2
C88A C 0.5811(11) -0.1654(8) 0.3800(5) 0.052(3) Uani 0.535(8) 1 d D U P A 2
H88A H 0.6086 -0.1392 0.3357 0.063 Uiso 0.535(8) 1 calc R . P A 2
C19A C 0.5379(9) -0.2493(7) 0.3934(5) 0.054(3) Uani 0.535(8) 1 d D U P A 2
H19A H 0.5385 -0.2811 0.3609 0.065 Uiso 0.535(8) 1 calc R . P A 2
C12A C 0.4943(11) -0.2838(8) 0.4567(6) 0.070(3) Uani 0.535(8) 1 d D U P A 2
C5BB C 0.4420(13) -0.3720(10) 0.4647(8) 0.091(4) Uani 0.535(8) 1 d D U P A 2
H5BB H 0.4662 -0.4064 0.4318 0.109 Uiso 0.535(8) 1 calc R . P A 2
O2A O 0.3800(9) -0.3974(7) 0.5050(5) 0.080(3) Uani 0.535(8) 1 d D U P A 2
N3BB N 0.4996(11) -0.2389(8) 0.5042(5) 0.072(3) Uani 0.535(8) 1 d D U P A 2
C68A C 0.5475(11) -0.1545(9) 0.4894(5) 0.058(3) Uani 0.535(8) 1 d D U P A 2
H68A H 0.5513 -0.1258 0.5229 0.070 Uiso 0.535(8) 1 calc R . P A 2


_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 N5 2.181(4) . ?
Fe1 N11 2.1902(17) . ?
Fe1 N18 2.096(4) . ?
Fe1 N9 2.206(4) . ?
Fe1 N0AA 2.165(4) . ?
Fe1 N7 2.211(3) . ?
N5 C33 1.333(6) . ?
N5 C51 1.353(6) . ?
N11 C25 1.3900 . ?
N11 C40 1.3900 . ?
C25 C44 1.3900 . ?
C25 C48 1.432(5) . ?
C44 C58 1.3900 . ?
C58 C38 1.3900 . ?
C38 C40 1.3900 . ?
C38 C24 1.489(5) . ?
N13 C48 1.355(6) . ?
N13 C2AA 1.357(5) . ?
N13 C4BA 1.470(6) . ?
N3AA C29 1.328(6) . ?
N3AA C47 1.323(7) . ?
N18 C41 1.364(4) . ?
N18 C74 1.338(6) . ?
C21 C42 1.379(7) . ?
C21 C43 1.389(6) . ?
C21 C5AA 1.482(6) . ?
C24 C29 1.390(7) . ?
C24 C64 1.378(7) . ?
C26 N35 1.337(7) . ?
C26 C36 1.386(6) . ?
C26 C6AA 1.479(7) . ?
N28 C67 1.380(5) . ?
N28 C74 1.362(6) . ?
N28 C9AA 1.457(6) . ?
C33 C62 1.387(7) . ?
O34 C79 1.201(8) . ?
N35 C43 1.332(6) . ?
C36 C42 1.386(6) . ?
C47 C69 1.375(9) . ?
C47 C79 1.497(8) . ?
C48 N9 1.334(5) . ?
C51 C59 1.397(7) . ?
C51 C74 1.463(7) . ?
C57 C2BA 1.3900 . ?
C57 C32 1.3900 . ?
C57 N0AA 1.384(4) . ?
C2BA C56 1.3900 . ?
C2BA N5AA 1.361(4) . ?
C56 C53 1.3900 . ?
C53 C63 1.3900 . ?
C63 C32 1.3900 . ?
C59 C75 1.378(9) . ?
C62 C70 1.418(8) . ?
C62 C75 1.386(9) . ?
C62 C70A 1.470(9) . ?
C64 C69 1.395(8) . ?
C67 C87 1.3900 . ?
C67 C41 1.3900 . ?
C87 C71 1.3900 . ?
C71 C60 1.3900 . ?
C60 C55 1.3900 . ?
C55 C41 1.3900 . ?
C12 C19 1.3900 . ?
C12 N3BA 1.3900 . ?
C12 C5BA 1.454(13) . ?
C19 C88 1.3900 . ?
C88 C70 1.3900 . ?
C70 C68 1.3900 . ?
C68 N3BA 1.3900 . ?
N9 C0AA 1.379(4) . ?
N5AA C3AA 1.362(5) . ?
N5AA C7BA 1.454(6) . ?
N0AA C3AA 1.323(5) . ?
C3AA C8AA 1.468(5) . ?
C4AA C1BA 1.3900 . ?
C4AA C0AA 1.3900 . ?
C1BA C15 1.3900 . ?
C15 C0BA 1.3900 . ?
C0BA C2AA 1.3900 . ?
C2AA C0AA 1.3900 . ?
C5AA C7AA 1.382(6) . ?
C5AA C13 1.405(6) . ?
C7AA C11 1.387(6) . ?
C13 N7 1.336(5) . ?
O14 C6AA 1.204(7) . ?
N7 C8AA 1.345(6) . ?
C11 C8AA 1.384(6) . ?
F0AA B9 1.384(7) . ?
F2AA B9 1.376(7) . ?
F3AA B9 1.382(6) . ?
F6AA B9 1.380(7) . ?
F4AA B6 1.356(8) . ?
F5AA B6 1.357(7) . ?
F2 B6 1.404(7) . ?
F3 B6 1.376(7) . ?
N2AA C9BA 1.140(6) . ?
C8BA C9BA 1.4596(10) . ?
C3BA C3 1.4600(10) . ?
N4AA C3 1.166(9) . ?
C1A C3A 1.4599(10) . ?
C3A N1AB 1.164(10) . ?
C1 N1AA 1.149(10) . ?
C1 C2 1.4593(10) . ?
N1AA O2 1.73(2) 2_656 ?
C5BA O2 1.1998(10) . ?
O2 N1AA 1.73(2) 2_656 ?
C70A C88A 1.426(12) . ?
C70A C68A 1.406(11) . ?
C88A C19A 1.376(11) . ?
C19A C12A 1.364(12) . ?
C12A C5BB 1.514(15) . ?
C12A N3BB 1.392(13) . ?
C5BB O2A 1.055(13) . ?
N3BB C68A 1.410(12) . ?

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
N5 Fe1 N11 94.46(11) . . ?
N5 Fe1 N9 170.52(13) . . ?
N5 Fe1 N7 94.81(13) . . ?
N11 Fe1 N9 76.68(11) . . ?
N11 Fe1 N7 166.42(11) . . ?
N18 Fe1 N5 75.89(14) . . ?
N18 Fe1 N11 96.42(12) . . ?
N18 Fe1 N9 101.48(14) . . ?
N18 Fe1 N0AA 169.20(13) . . ?
N18 Fe1 N7 95.45(13) . . ?
N9 Fe1 N7 94.51(13) . . ?
N0AA Fe1 N5 97.93(14) . . ?
N0AA Fe1 N11 92.86(11) . . ?
N0AA Fe1 N9 86.00(13) . . ?
N0AA Fe1 N7 76.04(12) . . ?
C33 N5 Fe1 124.4(3) . . ?
C33 N5 C51 118.8(4) . . ?
C51 N5 Fe1 116.3(3) . . ?
C25 N11 Fe1 113.59(12) . . ?
C25 N11 C40 120.0 . . ?
C40 N11 Fe1 125.43(12) . . ?
N11 C25 C44 120.0 . . ?
N11 C25 C48 112.3(2) . . ?
C44 C25 C48 127.7(2) . . ?
C58 C44 C25 120.0 . . ?
C38 C58 C44 120.0 . . ?
C58 C38 C40 120.0 . . ?
C58 C38 C24 122.0(2) . . ?
C40 C38 C24 118.0(2) . . ?
C38 C40 N11 120.0 . . ?
C48 N13 C2AA 105.8(3) . . ?
C48 N13 C4BA 128.8(4) . . ?
C2AA N13 C4BA 125.0(4) . . ?
C47 N3AA C29 117.5(5) . . ?
C41 N18 Fe1 136.6(3) . . ?
C74 N18 Fe1 115.6(3) . . ?
C74 N18 C41 105.7(3) . . ?
C42 C21 C43 117.4(4) . . ?
C42 C21 C5AA 122.2(4) . . ?
C43 C21 C5AA 120.4(4) . . ?
C29 C24 C38 119.9(4) . . ?
C64 C24 C38 121.1(5) . . ?
C64 C24 C29 118.9(5) . . ?
N35 C26 C36 123.5(4) . . ?
N35 C26 C6AA 114.9(4) . . ?
C36 C26 C6AA 121.6(5) . . ?
C67 N28 C9AA 124.8(4) . . ?
C74 N28 C67 106.0(4) . . ?
C74 N28 C9AA 129.1(5) . . ?
N3AA C29 C24 123.2(5) . . ?
N5 C33 C62 123.7(5) . . ?
C43 N35 C26 116.9(4) . . ?
C42 C36 C26 118.1(4) . . ?
C21 C42 C36 119.6(4) . . ?
N35 C43 C21 124.4(5) . . ?
N3AA C47 C69 123.6(5) . . ?
N3AA C47 C79 114.8(6) . . ?
C69 C47 C79 121.6(6) . . ?
N13 C48 C25 126.0(4) . . ?
N9 C48 C25 120.7(4) . . ?
N9 C48 N13 113.2(4) . . ?
N5 C51 C59 121.2(5) . . ?
N5 C51 C74 111.9(4) . . ?
C59 C51 C74 126.9(5) . . ?
C2BA C57 C32 120.0 . . ?
N0AA C57 C2BA 109.2(2) . . ?
N0AA C57 C32 130.7(2) . . ?
C56 C2BA C57 120.0 . . ?
N5AA C2BA C57 106.8(2) . . ?
N5AA C2BA C56 133.2(2) . . ?
C2BA C56 C53 120.0 . . ?
C63 C53 C56 120.0 . . ?
C53 C63 C32 120.0 . . ?
C63 C32 C57 120.0 . . ?
C75 C59 C51 118.5(5) . . ?
C33 C62 C70 127.5(7) . . ?
C33 C62 C70A 116.1(6) . . ?
C75 C62 C33 116.9(5) . . ?
C75 C62 C70 115.5(7) . . ?
C75 C62 C70A 126.7(6) . . ?
C24 C64 C69 117.7(6) . . ?
N28 C67 C87 133.4(3) . . ?
N28 C67 C41 106.6(3) . . ?
C87 C67 C41 120.0 . . ?
C71 C87 C67 120.0 . . ?
C87 C71 C60 120.0 . . ?
C55 C60 C71 120.0 . . ?
C60 C55 C41 120.0 . . ?
N18 C41 C67 109.5(3) . . ?
N18 C41 C55 130.5(3) . . ?
C55 C41 C67 120.0 . . ?
C19 C12 N3BA 120.0 . . ?
C19 C12 C5BA 120.0 . . ?
N3BA C12 C5BA 120.0 . . ?
C88 C19 C12 120.0 . . ?
C70 C88 C19 120.0 . . ?
C88 C70 C62 117.0(7) . . ?
C88 C70 C68 120.0 . . ?
C68 C70 C62 123.0(7) . . ?
N3BA C68 C70 120.0 . . ?
C68 N3BA C12 120.0 . . ?
C47 C69 C64 119.0(5) . . ?
N18 C74 N28 112.1(4) . . ?
N18 C74 C51 118.9(4) . . ?
N28 C74 C51 129.0(4) . . ?
C59 C75 C62 120.8(5) . . ?
O34 C79 C47 123.8(7) . . ?
C48 N9 Fe1 108.1(3) . . ?
C48 N9 C0AA 104.5(3) . . ?
C0AA N9 Fe1 133.2(3) . . ?
C2BA N5AA C3AA 106.2(3) . . ?
C2BA N5AA C7BA 124.9(3) . . ?
C3AA N5AA C7BA 128.5(4) . . ?
C57 N0AA Fe1 129.6(2) . . ?
C3AA N0AA Fe1 108.1(3) . . ?
C3AA N0AA C57 104.7(3) . . ?
N5AA C3AA C8AA 126.9(4) . . ?
N0AA C3AA N5AA 113.0(4) . . ?
N0AA C3AA C8AA 120.0(4) . . ?
C1BA C4AA C0AA 120.0 . . ?
C15 C1BA C4AA 120.0 . . ?
C1BA C15 C0BA 120.0 . . ?
C2AA C0BA C15 120.0 . . ?
N13 C2AA C0BA 132.4(2) . . ?
N13 C2AA C0AA 107.6(2) . . ?
C0BA C2AA C0AA 120.0 . . ?
N9 C0AA C4AA 131.1(2) . . ?
N9 C0AA C2AA 108.9(2) . . ?
C2AA C0AA C4AA 120.0 . . ?
C7AA C5AA C21 121.7(4) . . ?
C7AA C5AA C13 117.7(4) . . ?
C13 C5AA C21 120.5(4) . . ?
C5AA C7AA C11 120.1(4) . . ?
N7 C13 C5AA 122.4(4) . . ?
O14 C6AA C26 123.8(5) . . ?
C13 N7 Fe1 127.4(3) . . ?
C13 N7 C8AA 119.1(3) . . ?
C8AA N7 Fe1 113.4(2) . . ?
C8AA C11 C7AA 118.7(4) . . ?
N7 C8AA C3AA 112.5(3) . . ?
N7 C8AA C11 122.0(4) . . ?
C11 C8AA C3AA 125.4(4) . . ?
F2AA B9 F0AA 109.2(4) . . ?
F2AA B9 F3AA 108.5(5) . . ?
F2AA B9 F6AA 110.5(5) . . ?
F3AA B9 F0AA 109.1(5) . . ?
F6AA B9 F0AA 108.9(4) . . ?
F6AA B9 F3AA 110.7(4) . . ?
F4AA B6 F5AA 110.1(5) . . ?
F4AA B6 F2 110.7(5) . . ?
F4AA B6 F3 108.7(5) . . ?
F5AA B6 F2 107.8(5) . . ?
F5AA B6 F3 111.4(5) . . ?
F3 B6 F2 108.1(5) . . ?
N2AA C9BA C8BA 179.5(7) . . ?
N4AA C3 C3BA 175.6(12) . . ?
N1AB C3A C1A 172(3) . . ?
N1AA C1 C2 173.6(15) . . ?
C1 N1AA O2 140.0(15) . 2_656 ?
O2 C5BA C12 116.0(12) . . ?
C5BA O2 N1AA 153.4(17) . 2_656 ?
C88A C70A C62 123.2(7) . . ?
C68A C70A C62 122.7(9) . . ?
C68A C70A C88A 114.1(8) . . ?
C19A C88A C70A 127.7(9) . . ?
C12A C19A C88A 115.4(11) . . ?
C19A C12A C5BB 110.7(11) . . ?
C19A C12A N3BB 121.4(10) . . ?
N3BB C12A C5BB 127.9(10) . . ?
O2A C5BB C12A 123.4(15) . . ?
C12A N3BB C68A 121.9(9) . . ?
C70A C68A N3BB 119.4(10) . . ?

_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
;
####################################################################### 
# 
# 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_air3
_database_code_depnum_ccdc_archive 'CCDC 1952398'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        AIR3
_chemical_formula_moiety         'C20.63 H19.53 Br0.05 N3.95 O1.91'
_chemical_formula_sum            'C20.62 H19.53 Br0.05 N3.96 O1.90'
_chemical_formula_weight         356.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H14 N4 O'
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.3959(14)
_cell_length_b                   10.4913(17)
_cell_length_c                   10.5635(18)
_cell_angle_alpha                75.420(14)
_cell_angle_beta                 86.542(13)
_cell_angle_gamma                79.753(14)
_cell_volume                     886.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1526
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      26.7950
_cell_measurement_theta_min      3.1320
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_preparation       'In chloroform'
_exptl_crystal_recrystallization_method 'Slow evaporation of cloroform'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4679
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_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    -11.00  90.00   1.00    7.50    --   20.02  77.00  30.00  101
  2  ω    -10.00  90.00   1.00    7.50    --   20.02  77.00 150.00  100
  3  ω    -10.00  90.00   1.00    7.50    --   20.02  77.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0053209000
_diffrn_orient_matrix_UB_12      0.0668469000
_diffrn_orient_matrix_UB_13      -0.0005011000
_diffrn_orient_matrix_UB_21      -0.0854914000
_diffrn_orient_matrix_UB_22      0.0148828000
_diffrn_orient_matrix_UB_23      0.0059034000
_diffrn_orient_matrix_UB_31      0.0059320000
_diffrn_orient_matrix_UB_32      -0.0182390000
_diffrn_orient_matrix_UB_33      0.0691367000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2028
_reflns_number_total             3224
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.600
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.070
_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)+(0.1060P)²+0.2780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2417
_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. Uiso/Uaniso restraints and constraints
Br0 \\sim C008: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
3. Others
 Sof(Br0)=1-FVAR(1)
 Sof(O001)=Sof(O002)=Sof(C008)=Sof(C00K)=Sof(H00K)=Sof(C00N)=Sof(H00N)=
 Sof(C00E)=Sof(N003)=Sof(C007)=Sof(H007)=Sof(C00I)=Sof(H00I)=Sof(C00L)=
 Sof(H00A)=Sof(H00B)=Sof(H00D)=Sof(C00P)=Sof(H00E)=Sof(H00F)=Sof(H00L)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C00I(H00I)
4.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C007(H007), C00C(H00C), C00G(H00G), C00H(H00H),
 C00J(H00J), C00M(H00M), C00O(H00O), C00Q(H00Q)
4.c Fitted hexagon refined as free rotating group:
 C008(C00K,C00N,C00E,N003,C007)
4.d Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00D), C00P(H00E,H00F,H00L), C00R(H00P,H00R,H00S)
;
_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
O001 O -0.3759(3) 0.6072(2) 0.1397(2) 0.0396(7) Uani 0.9532(18) 1 d . . P A 1
O002 O -0.1836(3) 0.4190(2) 0.1275(3) 0.0427(7) Uani 0.9532(18) 1 d . . P A 1
N004 N 0.6747(3) 0.8134(3) 0.6524(3) 0.0377(7) Uani 1 1 d . . . . .
N005 N 0.4714(3) 0.9669(3) 0.7001(3) 0.0346(7) Uani 1 1 d . . . . .
N006 N 0.2533(3) 0.8639(3) 0.5621(3) 0.0373(7) Uani 1 1 d . . . . .
C008 C 0.0960(2) 0.6544(3) 0.3717(2) 0.0327(12) Uani 0.9532(18) 1 d . U P A 1
C00K C 0.1429(2) 0.6007(3) 0.2648(2) 0.0419(9) Uani 0.9532(18) 1 d G . P A 1
H00K H 0.2482 0.5993 0.2317 0.050 Uiso 0.9532(18) 1 calc R . P A 1
C00N C 0.0323(3) 0.5492(3) 0.2075(2) 0.0417(10) Uani 0.9532(18) 1 d G . P A 1
H00N H 0.0636 0.5133 0.1360 0.050 Uiso 0.9532(18) 1 calc R . P A 1
C00E C -0.1251(2) 0.5514(2) 0.2569(2) 0.0349(8) Uani 0.9532(18) 1 d G . P A 1
N003 N -0.17194(19) 0.6050(2) 0.36375(19) 0.0333(7) Uani 0.9532(18) 1 d G . P A
1
C007 C -0.0614(3) 0.6565(2) 0.42111(19) 0.0333(8) Uani 0.9532(18) 1 d G . P A 1
H007 H -0.0927 0.6924 0.4926 0.040 Uiso 0.9532(18) 1 calc R . P A 1
C009 C 0.7337(4) 0.8850(3) 0.7271(3) 0.0358(8) Uani 1 1 d . . . . .
C00A C 0.5192(4) 0.8651(3) 0.6372(3) 0.0329(8) Uani 1 1 d . . . . .
C00B C 0.4122(4) 0.8132(3) 0.5657(3) 0.0314(8) Uani 1 1 d . . . . .
C00C C 0.4766(4) 0.7133(3) 0.5032(4) 0.0369(8) Uani 1 1 d . . . . .
H00C H 0.5872 0.6804 0.5060 0.044 Uiso 1 1 calc R . . . .
C00D C 0.2099(4) 0.7113(3) 0.4348(3) 0.0332(8) Uani 1 1 d . . . . .
C00F C 0.6088(4) 0.9812(3) 0.7582(3) 0.0338(8) Uani 1 1 d . . . . .
C00G C 0.3761(4) 0.6634(3) 0.4372(3) 0.0375(9) Uani 1 1 d . . . . .
H00G H 0.4187 0.5976 0.3940 0.045 Uiso 1 1 calc R . . . .
C00H C 0.1568(4) 0.8133(3) 0.4972(3) 0.0370(8) Uani 1 1 d . . . . .
H00H H 0.0471 0.8492 0.4939 0.044 Uiso 1 1 calc R . . . .
C00I C -0.2575(4) 0.5029(3) 0.2067(3) 0.0342(9) Uani 0.9532(18) 1 d . . P A 1
H00I H -0.3104 0.4488 0.2812 0.041 Uiso 0.9532(18) 1 calc R . P A 1
C00J C 0.8885(4) 0.8732(4) 0.7730(4) 0.0456(10) Uani 1 1 d . . . . .
H00J H 0.9729 0.8102 0.7538 0.055 Uiso 1 1 calc R . . . .
C00L C -0.3147(5) 0.6920(4) 0.0265(4) 0.0518(11) Uani 0.9532(18) 1 d . . P A 1
H00A H -0.2711 0.6402 -0.0345 0.078 Uiso 0.9532(18) 1 calc GR . P A 1
H00B H -0.2310 0.7319 0.0516 0.078 Uiso 0.9532(18) 1 calc GR . P A 1
H00D H -0.4008 0.7609 -0.0137 0.078 Uiso 0.9532(18) 1 calc GR . P A 1
C00M C 0.6336(4) 1.0668(4) 0.8305(4) 0.0441(9) Uani 1 1 d . . . . .
H00M H 0.5500 1.1314 0.8483 0.053 Uiso 1 1 calc R . . . .
C00O C 0.9132(5) 0.9580(4) 0.8479(4) 0.0492(10) Uani 1 1 d . . . . .
H00O H 1.0157 0.9514 0.8803 0.059 Uiso 1 1 calc R . . . .
C00P C -0.2962(5) 0.3512(4) 0.0855(4) 0.0486(11) Uani 0.9532(18) 1 d . . P A 1
H00E H -0.3718 0.4148 0.0267 0.073 Uiso 0.9532(18) 1 calc GR . P A 1
H00F H -0.3536 0.3065 0.1601 0.073 Uiso 0.9532(18) 1 calc GR . P A 1
H00L H -0.2388 0.2867 0.0414 0.073 Uiso 0.9532(18) 1 calc GR . P A 1
C00Q C 0.7872(5) 1.0537(4) 0.8761(4) 0.0489(10) Uani 1 1 d . . . . .
H00Q H 0.8075 1.1096 0.9267 0.059 Uiso 1 1 calc R . . . .
C00R C 0.3150(4) 1.0503(4) 0.7062(4) 0.0479(10) Uani 1 1 d . . . . .
H00P H 0.2613 1.0680 0.6244 0.072 Uiso 1 1 calc GR . . . .
H00R H 0.3299 1.1331 0.7231 0.072 Uiso 1 1 calc GR . . . .
H00S H 0.2503 1.0050 0.7752 0.072 Uiso 1 1 calc GR . . . .
Br0 Br 0.0458(18) 0.6727(11) 0.3276(13) 0.067(5) Uani 0.0468(18) 1 d . U P A 2


_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
O001 C00I 1.412(4) . ?
O001 C00L 1.428(4) . ?
O002 C00I 1.404(4) . ?
O002 C00P 1.430(4) . ?
N004 C009 1.382(4) . ?
N004 C00A 1.324(4) . ?
N005 C00A 1.383(4) . ?
N005 C00F 1.387(4) . ?
N005 C00R 1.451(4) . ?
N006 C00B 1.344(4) . ?
N006 C00H 1.346(4) . ?
C008 C00K 1.3900 . ?
C008 C007 1.3900 . ?
C008 C00D 1.482(4) . ?
C00K C00N 1.3900 . ?
C00N C00E 1.3900 . ?
C00E N003 1.3900 . ?
C00E C00I 1.478(3) . ?
N003 C007 1.3900 . ?
C009 C00F 1.405(5) . ?
C009 C00J 1.388(5) . ?
C00A C00B 1.462(5) . ?
C00B C00C 1.390(5) . ?
C00C C00G 1.372(5) . ?
C00D C00G 1.396(5) . ?
C00D C00H 1.388(5) . ?
C00D Br0 1.991(13) . ?
C00F C00M 1.366(5) . ?
C00J C00O 1.378(5) . ?
C00M C00Q 1.376(5) . ?
C00O C00Q 1.396(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00I O001 C00L 113.8(3) . . ?
C00I O002 C00P 112.2(3) . . ?
C00A N004 C009 105.3(3) . . ?
C00A N005 C00F 106.2(3) . . ?
C00A N005 C00R 130.4(3) . . ?
C00F N005 C00R 123.4(3) . . ?
C00B N006 C00H 117.9(3) . . ?
C00K C008 C007 120.0 . . ?
C00K C008 C00D 121.65(19) . . ?
C007 C008 C00D 118.34(19) . . ?
C00N C00K C008 120.0 . . ?
C00E C00N C00K 120.0 . . ?
C00N C00E N003 120.0 . . ?
C00N C00E C00I 126.89(18) . . ?
N003 C00E C00I 113.10(18) . . ?
C007 N003 C00E 120.0 . . ?
N003 C007 C008 120.0 . . ?
N004 C009 C00F 110.1(3) . . ?
N004 C009 C00J 130.3(3) . . ?
C00J C009 C00F 119.6(3) . . ?
N004 C00A N005 112.7(3) . . ?
N004 C00A C00B 122.0(3) . . ?
N005 C00A C00B 125.2(3) . . ?
N006 C00B C00A 118.9(3) . . ?
N006 C00B C00C 121.6(3) . . ?
C00C C00B C00A 119.5(3) . . ?
C00G C00C C00B 119.5(3) . . ?
C00G C00D C008 121.8(3) . . ?
C00G C00D Br0 127.2(5) . . ?
C00H C00D C008 121.9(3) . . ?
C00H C00D C00G 116.3(3) . . ?
C00H C00D Br0 115.6(5) . . ?
N005 C00F C009 105.7(3) . . ?
C00M C00F N005 131.8(3) . . ?
C00M C00F C009 122.5(3) . . ?
C00C C00G C00D 120.2(3) . . ?
N006 C00H C00D 124.4(3) . . ?
O001 C00I C00E 113.2(2) . . ?
O002 C00I O001 112.5(3) . . ?
O002 C00I C00E 106.2(3) . . ?
C00O C00J C009 117.9(3) . . ?
C00F C00M C00Q 117.3(3) . . ?
C00J C00O C00Q 121.3(3) . . ?
C00M C00Q C00O 121.4(4) . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.664
_oxdiff_exptl_absorpt_empirical_full_min 0.736
####################################################################### 
# 
# 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_rir3
_database_code_depnum_ccdc_archive 'CCDC 1952401'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C63 H54 Fe N16, 2(B F4)'
_chemical_formula_sum            'C63 H54 B2 F8 Fe N16'
_chemical_formula_weight         1264.69
_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'
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                   15.105(3)
_cell_length_b                   15.136(2)
_cell_length_c                   19.131(3)
_cell_angle_alpha                73.976(13)
_cell_angle_beta                 70.124(14)
_cell_angle_gamma                60.931(19)
_cell_volume                     3562.6(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2469
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      48.8030
_cell_measurement_theta_min      3.3780
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14d (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_preparation       'Made in acetonitrile'
_exptl_crystal_recrystallization_method 
'Diffusion of diethyl ether into acetonitrile'
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_av_unetI/netI     0.1357
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40026
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.798
_diffrn_reflns_theta_min         2.478
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   2.00   1.00   20.00    --    5.00  57.00-180.00   27
  2  ω    -85.00  13.00   1.00   20.00    --  -44.70  76.00 -90.00   98
  3  ω    -64.00  28.00   1.00   20.00    --  -44.70  57.00 120.00   92
  4  ω    -63.00  29.00   1.00   20.00    --  -44.70  57.00  60.00   92
  5  ω    -77.00  21.00   1.00   20.00    --  -44.70  76.00 -30.00   98
  6  ω    -77.00  20.00   1.00   20.00    --  -44.70  57.00-150.00   97
  7  ω    -63.00 -27.00   1.00   20.00    -- -110.00  76.00   0.00   36
  8  ω   -126.00 -98.00   1.00   20.00    -- -110.00  76.00   0.00   28
  9  ω   -149.00 -22.00   1.00   20.00    -- -110.00  76.00 120.00  127
 10  ω   -173.00 -79.00   1.00   20.00    -- -110.00 -57.00 150.00   94
 11  ω   -193.00 -70.00   1.00   20.00    -- -110.00 -38.00  60.00  123
 12  ω   -121.00 -93.00   1.00   20.00    -- -110.00  76.00-180.00   28
 13  ω   -103.00 -76.00   1.00   20.00    -- -110.00  76.00 -30.00   27
 14  ω    -72.00 -38.00   1.00   20.00    -- -110.00  76.00 -30.00   34
 15  ω    -62.00 -37.00   1.00   20.00    -- -110.00  76.00  30.00   25
 16  ω   -124.00 -80.00   1.00   20.00    -- -110.00  76.00  30.00   44
 17  ω   -198.00-123.00   1.00   20.00    -- -110.00 -57.00-180.00   75
 18  ω   -124.00 -82.00   1.00   20.00    -- -110.00  76.00-150.00   42
 19  ω   -132.00 -40.00   1.00   20.00    -- -110.00  76.00  60.00   92
 20  ω   -148.00 -22.00   1.00   20.00    -- -110.00  76.00 -90.00  126
 21  ω   -108.00 -52.00   1.00   20.00    -- -110.00  76.00 150.00   56
 22  ω   -105.00 -78.00   1.00   20.00    -- -110.00  76.00  90.00   27
 23  ω   -188.00 -69.00   1.00   20.00    -- -110.00 -38.00  30.00  119
 24  ω   -107.00 -21.00   1.00   20.00    -- -110.00  57.00 -90.00   86
 25  ω    -74.00 -47.00   1.00   20.00    -- -110.00   0.00-120.00   27
 26  ω   -136.00-105.00   1.00   20.00    -- -110.00   0.00-120.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_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                6112
_reflns_number_total             14501
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14d (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         14501
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      0.952
_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)+(0.1717P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2538
_refine_ls_wR_factor_ref         0.3085
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H35(0.065) H36(0.068) H38(0.058) H33(0.069) H30(0.068) H31(0.069)
 H44(0.065) H39(0.063) H1A(0.071) H1B(0.071) H41A(0.071) H41B(0.071) H3(0.067)
 H2A(0.067) H2B(0.067) H40A(0.067) H40B(0.067) H47(0.079) H46(0.079) H49(0.066)
 H43A(0.066) H43B(0.066) H42A(0.074) H42B(0.074) H60(0.077) H59(0.085)
 H58(0.094) H61(0.07) H11(0.086) H10(0.084) H13(0.087) H52(0.082) H51(0.08)
 H54(0.083) H26(0.077) H6(0.092) H8(0.061) H5(0.079) H17(0.121) H18(0.088)
 H19(0.07) H20(0.067) H25(0.109) H23(0.153) H24(0.159) H56A(0.194) H56B(0.194)
 H56C(0.194) H21A(0.218) H21B(0.218) H21C(0.218) H15A(0.355) H15B(0.355)
 H15C(0.355)
 Fixed X: H35(0.374319) H36(0.392559) H38(0.66258) H33(0.660867) H30(0.335582)
 H31(0.349426) H44(0.957178) H39(0.518684) H1A(0.618445) H1B(0.521771)
 H41A(0.54368) H41B(0.639007) H3(0.639444) H2A(0.511408) H2B(0.509466)
 H40A(0.740548) H40B(0.631189) H47(0.999331) H46(1.012761) H49(0.766947)
 H43A(0.806229) H43B(0.90419) H42A(0.79401) H42B(0.761779) H60(0.884134)
 H59(0.801306) H58(0.761379) H61(0.927036) H11(1.246739) H10(1.106638)
 H13(0.973549) H52(0.902107) H51(0.917217) H54(0.833709) H26(0.290858)
 H6(0.93934) H8(0.91032) H5(0.796175) H17(1.423378) H18(1.570029) H19(1.618069)
 H20(1.519459) H25(0.374317) H23(0.654565) H24(0.553947) H56A(0.812168)
 H56B(0.708479) H56C(0.721755) H21A(0.679444) H21B(0.711546) H21C(0.719947)
 H15A(1.287823) H15B(1.177419) H15C(1.251274)
 Fixed Y: H35(0.463738) H36(0.336806) H38(0.435627) H33(0.480997)
 H30(0.754764) H31(0.626636) H44(0.080171) H39(0.195866) H1A(0.384334)
 H1B(0.356157) H41A(0.206408) H41B(0.115482) H3(0.522612) H2A(0.377365)
 H2B(0.478328) H40A(0.081566) H40B(0.080186) H47(-0.094723) H46(-0.059188)
 H49(0.189858) H43A(0.314914) H43B(0.208125) H42A(0.132871) H42B(0.234363) H60(-
 0.19298) H59(-0.018116) H58(0.100356) H61(-0.249373) H11(0.412945)
 H10(0.444457) H13(0.335524) H52(-0.160039) H51(-0.129762) H54(0.168531)
 H26(0.984556) H6(0.53443) H8(0.293116) H5(0.565382) H17(0.188285)
 H18(0.214648) H19(0.31829) H20(0.39557) H25(1.061861) H23(0.88289)
 H24(1.007908) H56A(0.181313) H56B(0.177917) H56C(0.187863) H21A(0.725331)
 H21B(0.784872) H21C(0.673586) H15A(0.170779) H15B(0.253614) H15C(0.162511)
 Fixed Z: H35(0.665875) H36(0.769903) H38(0.645414) H33(0.526172)
 H30(0.511541) H31(0.614738) H44(0.858647) H39(0.85245) H1A(0.999121)
 H1B(1.027301) H41A(0.996134) H41B(1.028004) H3(0.855035) H2A(0.903914)
 H2B(0.917163) H40A(0.905872) H40B(0.916825) H47(0.669238) H46(0.775757)
 H49(0.643676) H43A(0.90873) H43B(0.921755) H42A(0.999297) H42B(1.030855)
 H60(0.15087) H59(0.110632) H58(0.186482) H61(0.26696) H11(0.507716)
 H10(0.614114) H13(0.528192) H52(0.501378) H51(0.60937) H54(0.524411)
 H26(0.27033) H6(0.671445) H8(0.646417) H5(0.775754) H17(0.204842)
 H18(0.131309) H19(0.166756) H20(0.275736) H25(0.163002) H23(0.210527)
 H24(0.133694) H56A(0.311085) H56B(0.369498) H56C(0.281432) H21A(0.404539)
 H21B(0.324242) H21C(0.330329) H15A(0.297949) H15B(0.337568) H15C(0.387497)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.72800(7) 0.27914(7) 0.79053(5) 0.0480(3) Uani 1 1 d . . . . .
N12 N 0.8300(4) 0.2080(4) 0.8512(2) 0.0518(11) Uani 1 1 d . . . . .
N11 N 0.6569(4) 0.2425(4) 0.9873(3) 0.0591(13) Uani 1 1 d . . . . .
N10 N 0.6442(4) 0.2040(3) 0.8493(2) 0.0496(11) Uani 1 1 d . . . . .
N1 N 0.6459(4) 0.3922(4) 0.8492(2) 0.0525(12) Uani 1 1 d . . . . .
N4 N 1.3443(4) 0.3739(4) 0.3719(3) 0.0557(11) Uani 1 1 d . U . . .
N7 N 0.3990(4) 0.8283(4) 0.3722(3) 0.0559(12) Uani 1 1 d . . . . .
N16 N 0.8888(4) -0.1215(4) 0.3639(3) 0.0636(14) Uani 1 1 d . . . . .
C34 C 0.5167(3) 0.4616(2) 0.64586(16) 0.0493(13) Uani 1 1 d . . . . .
C35 C 0.4365(2) 0.4323(3) 0.6828(2) 0.0543(14) Uani 1 1 d G . . . .
H35 H 0.374319 0.463738 0.665875 0.065 Uiso 1 1 calc R . . . .
C36 C 0.4474(2) 0.3569(3) 0.74463(19) 0.0563(15) Uani 1 1 d G . . . .
H36 H 0.392559 0.336806 0.769903 0.068 Uiso 1 1 calc R . . . .
C37 C 0.5384(3) 0.3108(2) 0.76945(16) 0.0528(14) Uani 1 1 d G . . . .
N9 N 0.6186(2) 0.3402(2) 0.73248(17) 0.0492(11) Uani 1 1 d G . . . .
C38 C 0.6078(2) 0.4156(2) 0.67068(18) 0.0487(13) Uani 1 1 d G . . . .
H38 H 0.662580 0.435627 0.645414 0.058 Uiso 1 1 calc R . . . .
C32 C 0.5064(3) 0.5418(2) 0.58016(16) 0.0506(14) Uani 1 1 d . . . . .
C33 C 0.5948(2) 0.5366(2) 0.52320(19) 0.0572(15) Uani 1 1 d G . . . .
H33 H 0.660867 0.480997 0.526172 0.069 Uiso 1 1 calc R . . . .
N8 N 0.5866(2) 0.6127(3) 0.46190(17) 0.0577(12) Uani 1 1 d G . . . .
C29 C 0.4900(3) 0.6940(2) 0.45756(17) 0.0551(14) Uani 1 1 d G . . . .
C30 C 0.4016(2) 0.6992(2) 0.5145(2) 0.0569(15) Uani 1 1 d G . . . .
H30 H 0.335582 0.754764 0.511541 0.068 Uiso 1 1 calc R . . . .
C31 C 0.4098(2) 0.6231(3) 0.57581(18) 0.0572(15) Uani 1 1 d G . . . .
H31 H 0.349426 0.626636 0.614738 0.069 Uiso 1 1 calc R . . . .
C44 C 0.9030(4) 0.1200(4) 0.8331(3) 0.0541(15) Uani 1 1 d . . . . .
H44 H 0.957178 0.080171 0.858647 0.065 Uiso 1 1 calc R . . . .
N15 N 0.8080(5) 0.0455(4) 0.3265(3) 0.0822(19) Uani 1 1 d . . . . .
C39 C 0.5624(4) 0.2298(4) 0.8288(3) 0.0523(14) Uani 1 1 d . . . . .
H39 H 0.518684 0.195866 0.852450 0.063 Uiso 1 1 calc R . . . .
C1 C 0.5857(5) 0.3494(5) 0.9869(3) 0.0588(16) Uani 1 1 d . . . . .
H1A H 0.618445 0.384334 0.999121 0.071 Uiso 1 1 calc R . . . .
H1B H 0.521771 0.356157 1.027301 0.071 Uiso 1 1 calc R . . . .
C41 C 0.6208(5) 0.1715(5) 0.9863(3) 0.0595(16) Uani 1 1 d . . . . .
H41A H 0.543680 0.206408 0.996134 0.071 Uiso 1 1 calc R . . . .
H41B H 0.639007 0.115482 1.028004 0.071 Uiso 1 1 calc R . . . .
N6 N 0.5702(4) 0.7847(4) 0.3440(4) 0.0799(18) Uani 1 1 d . . . . .
C3 C 0.6766(4) 0.4631(5) 0.8309(3) 0.0556(15) Uani 1 1 d . . . . .
H3 H 0.639444 0.522612 0.855035 0.067 Uiso 1 1 calc R . . . .
C2 C 0.5535(4) 0.4048(5) 0.9131(3) 0.0561(15) Uani 1 1 d . . . . .
H2A H 0.511408 0.377365 0.903914 0.067 Uiso 1 1 calc R . . . .
H2B H 0.509466 0.478328 0.917163 0.067 Uiso 1 1 calc R . . . .
C40 C 0.6643(5) 0.1244(5) 0.9132(3) 0.0558(15) Uani 1 1 d . . . . .
H40A H 0.740548 0.081566 0.905872 0.067 Uiso 1 1 calc R . . . .
H40B H 0.631189 0.080186 0.916825 0.067 Uiso 1 1 calc R . . . .
C48 C 0.8819(3) 0.0442(3) 0.64644(18) 0.0595(16) Uani 1 1 d . . . . .
C47 C 0.9549(3) -0.0297(2) 0.6857(2) 0.0661(18) Uani 1 1 d G . . . .
H47 H 0.999331 -0.094723 0.669238 0.079 Uiso 1 1 calc R . . . .
C46 C 0.9629(3) -0.0086(2) 0.7489(2) 0.0657(17) Uani 1 1 d G . . . .
H46 H 1.012761 -0.059188 0.775757 0.079 Uiso 1 1 calc R . . . .
C45 C 0.8978(3) 0.0864(3) 0.77299(16) 0.0528(14) Uani 1 1 d G . . . .
N13 N 0.8248(2) 0.1604(2) 0.73376(17) 0.0491(11) Uani 1 1 d G . . . .
C49 C 0.8168(3) 0.1393(2) 0.67049(17) 0.0547(15) Uani 1 1 d G . . . .
H49 H 0.766947 0.189858 0.643676 0.066 Uiso 1 1 calc R . . . .
C43 C 0.8316(5) 0.2399(5) 0.9165(3) 0.0549(15) Uani 1 1 d . . . . .
H43A H 0.806229 0.314914 0.908730 0.066 Uiso 1 1 calc R . . . .
H43B H 0.904190 0.208125 0.921755 0.066 Uiso 1 1 calc R . . . .
C42 C 0.7619(5) 0.2083(5) 0.9887(3) 0.0615(16) Uani 1 1 d . . . . .
H42A H 0.794010 0.132871 0.999297 0.074 Uiso 1 1 calc R . . . .
H42B H 0.761779 0.234363 1.030855 0.074 Uiso 1 1 calc R . . . .
C27 C 0.4262(5) 0.8881(5) 0.3064(4) 0.0628(17) Uani 1 1 d . . . . .
C28 C 0.4862(5) 0.7695(5) 0.3922(4) 0.0591(16) Uani 1 1 d . . . . .
C60 C 0.8679(3) -0.1449(3) 0.1817(2) 0.0638(17) Uani 1 1 d . . . . .
H60 H 0.884134 -0.192980 0.150870 0.077 Uiso 1 1 calc R . . . .
C59 C 0.8187(4) -0.0410(3) 0.15776(18) 0.0710(18) Uani 1 1 d G . . . .
H59 H 0.801306 -0.018116 0.110632 0.085 Uiso 1 1 calc R . . . .
C58 C 0.7950(4) 0.0294(2) 0.2028(2) 0.078(2) Uani 1 1 d G . . . .
H58 H 0.761379 0.100356 0.186482 0.094 Uiso 1 1 calc R . . . .
C57 C 0.8205(3) -0.0041(3) 0.2718(2) 0.0683(18) Uani 1 1 d G . . . .
C62 C 0.8697(3) -0.1080(3) 0.29568(17) 0.0584(15) Uani 1 1 d G . . . .
C61 C 0.8934(3) -0.1784(2) 0.2506(2) 0.0587(15) Uani 1 1 d G . . . .
H61 H 0.927036 -0.249373 0.266960 0.070 Uiso 1 1 calc R . . . .
C55 C 0.8510(5) -0.0290(5) 0.3812(4) 0.0690(19) Uani 1 1 d . . . . .
C12 C 1.1934(3) 0.3555(4) 0.45475(19) 0.073(2) Uani 1 1 d . . . . .
C11 C 1.1913(3) 0.3972(4) 0.5119(2) 0.072(2) Uani 1 1 d G . . . .
H11 H 1.246739 0.412945 0.507716 0.086 Uiso 1 1 calc R . . . .
C10 C 1.1081(3) 0.4159(4) 0.5751(2) 0.0703(19) Uani 1 1 d G . . . .
H10 H 1.106638 0.444457 0.614114 0.084 Uiso 1 1 calc R . . . .
C9 C 1.0269(3) 0.3930(4) 0.58116(18) 0.0620(16) Uani 1 1 d G . . . .
C13 C 1.0290(3) 0.3512(3) 0.5240(2) 0.0725(19) Uani 1 1 d G . . . .
H13 H 0.973549 0.335524 0.528192 0.087 Uiso 1 1 calc R . . . .
N3 N 1.1122(3) 0.3325(3) 0.46083(19) 0.0747(17) Uani 1 1 d G . . . .
C14 C 1.2785(5) 0.3330(6) 0.3899(4) 0.076(2) Uani 1 1 d . U . . .
C52 C 0.8882(3) -0.0933(2) 0.5061(2) 0.0684(18) Uani 1 1 d . . . . .
H52 H 0.902107 -0.160039 0.501378 0.082 Uiso 1 1 calc R . . . .
C51 C 0.8972(3) -0.0754(2) 0.57020(18) 0.0666(17) Uani 1 1 d G . . . .
H51 H 0.917217 -0.129762 0.609370 0.080 Uiso 1 1 calc R . . . .
C50 C 0.8769(3) 0.0222(3) 0.57704(17) 0.0597(16) Uani 1 1 d G . . . .
C54 C 0.8476(3) 0.1018(2) 0.5197(2) 0.0690(19) Uani 1 1 d G . . . .
H54 H 0.833709 0.168531 0.524411 0.083 Uiso 1 1 calc R . . . .
N14 N 0.8386(3) 0.0839(2) 0.45559(17) 0.0723(16) Uani 1 1 d G . . . .
C53 C 0.8589(3) -0.0137(3) 0.44874(18) 0.0708(19) Uani 1 1 d G . . . .
N5 N 1.3001(5) 0.2730(6) 0.3387(4) 0.110(3) Uani 1 1 d . U . . .
C26 C 0.3638(6) 0.9644(5) 0.2591(3) 0.0639(17) Uani 1 1 d . . . . .
H26 H 0.290858 0.984556 0.270330 0.077 Uiso 1 1 calc R . . . .
C22 C 0.5322(6) 0.8609(5) 0.2878(4) 0.077(2) Uani 1 1 d . . . . .
C6 C 0.9044(3) 0.4917(3) 0.6875(2) 0.077(2) Uani 1 1 d . . . . .
H6 H 0.939340 0.534430 0.671445 0.092 Uiso 1 1 calc R . . . .
C7 C 0.9383(2) 0.4109(3) 0.64912(18) 0.0596(16) Uani 1 1 d G . . . .
C8 C 0.8871(2) 0.3484(2) 0.67267(17) 0.0506(14) Uani 1 1 d G . . . .
H8 H 0.910320 0.293116 0.646417 0.061 Uiso 1 1 calc R . . . .
N2 N 0.8021(2) 0.3668(2) 0.73463(17) 0.0448(10) Uani 1 1 d G . . . .
C4 C 0.7682(2) 0.4476(3) 0.77305(17) 0.0573(15) Uani 1 1 d G . . . .
C5 C 0.8193(3) 0.5101(3) 0.7495(2) 0.0662(18) Uani 1 1 d G . . . .
H5 H 0.796175 0.565382 0.775754 0.079 Uiso 1 1 calc R . . . .
C17 C 1.4429(4) 0.2304(4) 0.2192(3) 0.101(3) Uani 1 1 d . U . . .
H17 H 1.423378 0.188285 0.204842 0.121 Uiso 1 1 calc R . . . .
C18 C 1.5300(3) 0.2460(4) 0.1756(2) 0.0732(19) Uani 1 1 d G . . . .
H18 H 1.570029 0.214648 0.131309 0.088 Uiso 1 1 calc R . . . .
C19 C 1.5585(3) 0.3076(3) 0.19661(19) 0.0582(15) Uani 1 1 d G . . . .
H19 H 1.618069 0.318290 0.166756 0.070 Uiso 1 1 calc R . . . .
C20 C 1.5000(3) 0.3535(3) 0.2613(2) 0.0561(15) Uani 1 1 d G . . . .
H20 H 1.519459 0.395570 0.275736 0.067 Uiso 1 1 calc R . . . .
C0AA C 1.4128(3) 0.3378(3) 0.30503(18) 0.0568(14) Uani 1 1 d G U . . .
C16 C 1.3843(3) 0.2763(4) 0.2840(2) 0.086(2) Uani 1 1 d G U . . .
C25 C 0.4140(7) 1.0088(5) 0.1956(4) 0.091(3) Uani 1 1 d . . . . .
H25 H 0.374317 1.061861 0.163002 0.109 Uiso 1 1 calc R . . . .
C23 C 0.5813(7) 0.9042(6) 0.2229(6) 0.128(4) Uani 1 1 d . . . . .
H23 H 0.654565 0.882890 0.210527 0.153 Uiso 1 1 calc R . . . .
C24 C 0.5219(8) 0.9769(7) 0.1784(6) 0.133(4) Uani 1 1 d . . . . .
H24 H 0.553947 1.007908 0.133694 0.159 Uiso 1 1 calc R . . . .
C56 C 0.7585(8) 0.1575(6) 0.3217(5) 0.129(4) Uani 1 1 d . . . . .
H56A H 0.812168 0.181313 0.311085 0.194 Uiso 1 1 calc GR . . . .
H56B H 0.708479 0.177917 0.369498 0.194 Uiso 1 1 calc GR . . . .
H56C H 0.721755 0.187863 0.281432 0.194 Uiso 1 1 calc GR . . . .
C21 C 0.6797(6) 0.7381(8) 0.3514(7) 0.145(5) Uani 1 1 d . . . . .
H21A H 0.679444 0.725331 0.404539 0.218 Uiso 1 1 calc GR . . . .
H21B H 0.711546 0.784872 0.324242 0.218 Uiso 1 1 calc GR . . . .
H21C H 0.719947 0.673586 0.330329 0.218 Uiso 1 1 calc GR . . . .
C15 C 1.2500(10) 0.2097(12) 0.3406(8) 0.236(9) Uani 1 1 d . U . . .
H15A H 1.287823 0.170779 0.297949 0.355 Uiso 1 1 calc GR . . . .
H15B H 1.177419 0.253614 0.337568 0.355 Uiso 1 1 calc GR . . . .
H15C H 1.251274 0.162511 0.387497 0.355 Uiso 1 1 calc GR . . . .
F7 F 0.6476(5) 0.6401(7) 1.0250(4) 0.135(3) Uani 0.765(5) 1 d D U P . .
F5 F 0.7170(8) 0.4948(8) 0.9794(6) 0.179(4) Uani 0.765(5) 1 d D U P . .
F8 F 0.7137(8) 0.6301(9) 0.9071(6) 0.191(4) Uani 0.765(5) 1 d D U P . .
F6 F 0.8159(5) 0.5653(7) 0.9845(5) 0.151(3) Uani 0.765(5) 1 d D U P . .
B2 B 0.7252(10) 0.5794(11) 0.9749(8) 0.146(5) Uani 0.765(5) 1 d D U P . .
F9 F 0.8423(5) 0.3456(6) 0.4511(6) 0.138(3) Uani 0.747(6) 1 d D U P . .
F10 F 0.8168(10) 0.4506(9) 0.3505(8) 0.218(5) Uani 0.747(6) 1 d D U P . .
F12 F 0.9688(8) 0.3439(11) 0.3501(7) 0.226(5) Uani 0.747(6) 1 d D U P . .
B3 B 0.8723(11) 0.3577(11) 0.3765(8) 0.140(4) Uani 0.747(6) 1 d D U P . .
F11 F 0.8595(10) 0.3045(10) 0.3409(7) 0.223(5) Uani 0.747(6) 1 d D U P . .
F4 F 1.0498(8) -0.1631(8) 0.8917(4) 0.198(6) Uani 0.488(5) 1 d D U P . .
F2 F 0.9932(7) -0.0697(6) 0.9796(5) 0.106(3) Uani 0.488(5) 1 d D U P . .
F1 F 0.9784(8) -0.2116(6) 1.0052(4) 0.134(4) Uani 0.488(5) 1 d D U P . .
F3 F 0.8830(6) -0.0815(9) 0.9380(6) 0.216(8) Uani 0.488(5) 1 d D U P . .
B1 B 0.9761(5) -0.1315(5) 0.9536(3) 0.147(7) Uani 0.488(5) 1 d D U P . .


_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 N12 1.948(5) . ?
Fe1 N10 1.972(5) . ?
Fe1 N1 1.944(5) . ?
Fe1 N9 2.004(3) . ?
Fe1 N13 1.998(2) . ?
Fe1 N2 2.000(3) . ?
N12 C44 1.295(7) . ?
N12 C43 1.469(7) . ?
N11 C1 1.443(7) . ?
N11 C41 1.429(8) . ?
N11 C42 1.417(8) . ?
N10 C39 1.269(7) . ?
N10 C40 1.456(7) . ?
N1 C3 1.286(7) . ?
N1 C2 1.479(7) . ?
N4 C14 1.319(8) . ?
N4 C0AA 1.393(5) . ?
N7 C27 1.398(7) . ?
N7 C28 1.300(7) . ?
N16 C62 1.370(5) . ?
N16 C55 1.322(8) . ?
C34 C35 1.3900 . ?
C34 C38 1.3900 . ?
C34 C32 1.478(3) . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 N9 1.3900 . ?
C37 C39 1.415(6) . ?
N9 C38 1.3900 . ?
C32 C33 1.3900 . ?
C32 C31 1.3900 . ?
C33 N8 1.3900 . ?
N8 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 C28 1.439(6) . ?
C30 C31 1.3900 . ?
C44 C45 1.417(6) . ?
N15 C57 1.364(6) . ?
N15 C55 1.373(8) . ?
N15 C56 1.473(9) . ?
C1 C2 1.533(8) . ?
C41 C40 1.537(8) . ?
N6 C28 1.372(8) . ?
N6 C22 1.381(9) . ?
N6 C21 1.491(9) . ?
C3 C4 1.408(6) . ?
C48 C47 1.3900 . ?
C48 C49 1.3900 . ?
C48 C50 1.489(3) . ?
C47 C46 1.3900 . ?
C46 C45 1.3900 . ?
C45 N13 1.3900 . ?
N13 C49 1.3900 . ?
C43 C42 1.544(8) . ?
C27 C26 1.409(9) . ?
C27 C22 1.383(9) . ?
C60 C59 1.3900 . ?
C60 C61 1.3900 . ?
C59 C58 1.3900 . ?
C58 C57 1.3900 . ?
C57 C62 1.3900 . ?
C62 C61 1.3900 . ?
C55 C53 1.426(7) . ?
C12 C11 1.3900 . ?
C12 N3 1.3900 . ?
C12 C14 1.425(6) . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C13 1.3900 . ?
C9 C7 1.488(3) . ?
C13 N3 1.3900 . ?
C14 N5 1.369(8) . ?
C52 C51 1.3900 . ?
C52 C53 1.3900 . ?
C51 C50 1.3900 . ?
C50 C54 1.3900 . ?
C54 N14 1.3900 . ?
N14 C53 1.3900 . ?
N5 C16 1.358(6) . ?
N5 C15 1.470(10) . ?
C26 C25 1.386(9) . ?
C22 C23 1.384(10) . ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C7 C8 1.3900 . ?
C8 N2 1.3900 . ?
N2 C4 1.3900 . ?
C4 C5 1.3900 . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C0AA 1.3900 . ?
C0AA C16 1.3900 . ?
C25 C24 1.399(12) . ?
C23 C24 1.336(13) . ?
F7 B2 1.346(11) . ?
F5 B2 1.322(11) . ?
F8 B2 1.333(12) . ?
F6 B2 1.350(11) . ?
F9 B3 1.330(12) . ?
F10 B3 1.296(12) . ?
F12 B3 1.297(12) . ?
B3 F11 1.303(11) . ?
F4 B1 1.331(2) . ?
F2 B1 1.329(2) . ?
F1 B1 1.330(2) . ?
F3 B1 1.330(2) . ?

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
N12 Fe1 N10 93.3(2) . . ?
N12 Fe1 N9 173.92(18) . . ?
N12 Fe1 N13 81.53(16) . . ?
N12 Fe1 N2 88.73(18) . . ?
N10 Fe1 N9 80.99(17) . . ?
N10 Fe1 N13 88.88(17) . . ?
N10 Fe1 N2 174.77(16) . . ?
N1 Fe1 N12 93.16(19) . . ?
N1 Fe1 N10 93.87(19) . . ?
N1 Fe1 N9 89.22(17) . . ?
N1 Fe1 N13 174.16(18) . . ?
N1 Fe1 N2 81.18(17) . . ?
N13 Fe1 N9 96.30(14) . . ?
N13 Fe1 N2 96.21(14) . . ?
N2 Fe1 N9 97.17(14) . . ?
C44 N12 Fe1 115.5(4) . . ?
C44 N12 C43 116.4(5) . . ?
C43 N12 Fe1 128.0(4) . . ?
C41 N11 C1 119.6(5) . . ?
C42 N11 C1 120.2(6) . . ?
C42 N11 C41 120.2(5) . . ?
C39 N10 Fe1 115.1(4) . . ?
C39 N10 C40 117.0(5) . . ?
C40 N10 Fe1 127.9(4) . . ?
C3 N1 Fe1 116.1(4) . . ?
C3 N1 C2 116.6(5) . . ?
C2 N1 Fe1 127.3(4) . . ?
C14 N4 C0AA 104.5(4) . . ?
C28 N7 C27 104.3(5) . . ?
C55 N16 C62 106.0(5) . . ?
C35 C34 C38 120.0 . . ?
C35 C34 C32 120.7(3) . . ?
C38 C34 C32 119.3(3) . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 N9 120.0 . . ?
C36 C37 C39 126.1(3) . . ?
N9 C37 C39 113.8(3) . . ?
C37 N9 Fe1 110.94(18) . . ?
C38 N9 Fe1 128.20(18) . . ?
C38 N9 C37 120.0 . . ?
N9 C38 C34 120.0 . . ?
C33 C32 C34 119.4(2) . . ?
C33 C32 C31 120.0 . . ?
C31 C32 C34 120.6(2) . . ?
C32 C33 N8 120.0 . . ?
C29 N8 C33 120.0 . . ?
N8 C29 C28 117.4(3) . . ?
C30 C29 N8 120.0 . . ?
C30 C29 C28 122.6(3) . . ?
C29 C30 C31 120.0 . . ?
C30 C31 C32 120.0 . . ?
N12 C44 C45 116.4(5) . . ?
C57 N15 C55 106.2(5) . . ?
C57 N15 C56 123.2(5) . . ?
C55 N15 C56 130.6(6) . . ?
N10 C39 C37 117.8(5) . . ?
N11 C1 C2 115.6(5) . . ?
N11 C41 C40 115.7(5) . . ?
C28 N6 C22 106.3(5) . . ?
C28 N6 C21 128.9(6) . . ?
C22 N6 C21 124.6(6) . . ?
N1 C3 C4 116.3(5) . . ?
N1 C2 C1 111.3(5) . . ?
N10 C40 C41 110.6(5) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 C50 119.5(3) . . ?
C49 C48 C50 120.4(3) . . ?
C48 C47 C46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C46 C45 C44 125.5(3) . . ?
C46 C45 N13 120.0 . . ?
N13 C45 C44 114.3(3) . . ?
C45 N13 Fe1 110.68(17) . . ?
C49 N13 Fe1 128.52(17) . . ?
C49 N13 C45 120.0 . . ?
N13 C49 C48 120.0 . . ?
N12 C43 C42 110.6(5) . . ?
N11 C42 C43 115.9(5) . . ?
N7 C27 C26 129.9(6) . . ?
C22 C27 N7 110.4(6) . . ?
C22 C27 C26 119.6(6) . . ?
N7 C28 C29 120.6(5) . . ?
N7 C28 N6 113.6(6) . . ?
N6 C28 C29 125.7(5) . . ?
C59 C60 C61 120.0 . . ?
C60 C59 C58 120.0 . . ?
C57 C58 C59 120.0 . . ?
N15 C57 C58 133.1(4) . . ?
N15 C57 C62 106.9(4) . . ?
C58 C57 C62 120.0 . . ?
N16 C62 C57 109.0(3) . . ?
N16 C62 C61 131.0(3) . . ?
C61 C62 C57 120.0 . . ?
C62 C61 C60 120.0 . . ?
N16 C55 N15 111.9(5) . . ?
N16 C55 C53 121.4(5) . . ?
N15 C55 C53 126.6(6) . . ?
C11 C12 N3 120.0 . . ?
C11 C12 C14 121.7(4) . . ?
N3 C12 C14 118.3(4) . . ?
C10 C11 C12 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C9 C7 120.6(3) . . ?
C13 C9 C10 120.0 . . ?
C13 C9 C7 119.4(3) . . ?
C9 C13 N3 120.0 . . ?
C13 N3 C12 120.0 . . ?
N4 C14 C12 121.0(5) . . ?
N4 C14 N5 112.5(5) . . ?
N5 C14 C12 126.5(6) . . ?
C51 C52 C53 120.0 . . ?
C50 C51 C52 120.0 . . ?
C51 C50 C48 121.0(3) . . ?
C51 C50 C54 120.0 . . ?
C54 C50 C48 119.0(3) . . ?
N14 C54 C50 120.0 . . ?
C54 N14 C53 120.0 . . ?
C52 C53 C55 122.0(4) . . ?
N14 C53 C55 118.0(4) . . ?
N14 C53 C52 120.0 . . ?
C14 N5 C15 129.3(6) . . ?
C16 N5 C14 107.3(5) . . ?
C16 N5 C15 123.3(6) . . ?
C25 C26 C27 116.8(7) . . ?
N6 C22 C27 105.3(6) . . ?
N6 C22 C23 132.0(7) . . ?
C27 C22 C23 122.7(7) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C9 120.3(3) . . ?
C8 C7 C9 119.7(3) . . ?
C8 C7 C6 120.0 . . ?
N2 C8 C7 120.0 . . ?
C8 N2 Fe1 128.82(17) . . ?
C8 N2 C4 120.0 . . ?
C4 N2 Fe1 110.50(17) . . ?
N2 C4 C3 114.4(3) . . ?
C5 C4 C3 125.4(3) . . ?
C5 C4 N2 120.0 . . ?
C4 C5 C6 120.0 . . ?
C18 C17 C16 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C0AA C20 C19 120.0 . . ?
C20 C0AA N4 130.1(3) . . ?
C16 C0AA N4 109.9(3) . . ?
C16 C0AA C20 120.0 . . ?
N5 C16 C17 134.1(4) . . ?
N5 C16 C0AA 105.8(4) . . ?
C0AA C16 C17 120.0 . . ?
C26 C25 C24 121.3(8) . . ?
C24 C23 C22 117.6(8) . . ?
C23 C24 C25 121.9(8) . . ?
F7 B2 F6 106.9(9) . . ?
F5 B2 F7 112.0(11) . . ?
F5 B2 F8 106.0(11) . . ?
F5 B2 F6 115.2(11) . . ?
F8 B2 F7 106.6(11) . . ?
F8 B2 F6 109.8(12) . . ?
F10 B3 F9 109.4(13) . . ?
F10 B3 F12 105.7(13) . . ?
F10 B3 F11 102.4(13) . . ?
F12 B3 F9 113.9(12) . . ?
F12 B3 F11 106.3(13) . . ?
F11 B3 F9 118.0(12) . . ?
F2 B1 F4 109.45(16) . . ?
F2 B1 F1 109.55(16) . . ?
F2 B1 F3 109.43(16) . . ?
F1 B1 F4 109.41(16) . . ?
F3 B1 F4 109.55(16) . . ?
F3 B1 F1 109.45(16) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.591 -0.091 0.000 650.3 171.3 ?
2 0.500 0.000 0.500 216.5 48.9 ?

_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
;
####################################################################### 
# 
# 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_m_ir_lt_020_928_c_col1_
_database_code_depnum_ccdc_archive 'CCDC 1952402'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        IR-LT-020(9.28)
_chemical_formula_moiety         'C126 H108 F6 Fe6 N32, 7(B F4)'
_chemical_formula_sum            'C126 H108 B7 F34 Fe6 N32'
_chemical_formula_weight         3127.21
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.0060 0.0030 '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           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   26.433(2)
_cell_length_b                   26.433(2)
_cell_length_c                   22.1827(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13423(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6530
_cell_measurement_temperature    100
_cell_measurement_theta_max      15.8890
_cell_measurement_theta_min      1.7160
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14d (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 violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4755
_exptl_crystal_preparation       'Made in acetonitrile'
_exptl_crystal_recrystallization_method 
'diffusion of diethyl ether into acetonitrile solution'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.388
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43352
_diffrn_reflns_point_group_measured_fraction_full 0.379
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         17.424
_diffrn_reflns_theta_min         1.724
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.388
_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   -145.00  24.00   1.00    0.20    --   30.00   0.00   0.00  169
  2  φ      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
;
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   ?
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.368
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3912
_reflns_number_total             6133
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14d (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    ?
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         6133
_refine_ls_number_restraints     1197
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.1094
_refine_ls_restrained_S_all      1.578
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2905
_refine_ls_wR_factor_ref         0.3273
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(8)
 0.51(8)
2. 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
3. Restrained distances
 N01Q_$1-C9_$1
 1.603 with sigma of 0.02
 N36-C44 = N01Q-C8
 1.479 with sigma of 0.02
 N009_$2-N8AA_$2 = N9-N0AA
 2.065 with sigma of 0.02
 N0AA-C59 = N9-C58
 1.363 with sigma of 0.02
 N9-C56 = N0AA-C56 = N0AA-C59 = N9-C58 = N007-C23 = N007-C20 = N00Q-C20 = N00Q-
 C22 = N009-C35 = N009-C38 = N8AA-C37 = N8AA-C35
 1.363 with sigma of 0.02
 N9-C57
 1.479 with sigma of 0.002
 C4-C3 = C2-C3 = C2-C1
 1.4 with sigma of 0.002
 N009-C33
 2.63 with sigma of 0.02
 N00V-C3
 2.63 with sigma of 0.02
 N00V-C4
 1.585 with sigma of 0.002
 C4-C3
 1.21 with sigma of 0.002
 C3-C1
 2.408 with sigma of 0.002
 N00B-C3
 1.39 with sigma of 0.002
 N00B-C2
 2.408 with sigma of 0.002
 F19-B4 = F17-B4 = F18-B4 = F16-B4
 1.43 with sigma of 0.002
 F6-B1 = F5-B1 = F4-B1 = F7-B1
 1.43 with sigma of 0.002
 N26-C5
 2.4 with sigma of 0.02
 F13-F15
 2.33 with sigma of 0.02
 F16-F19
 2.33 with sigma of 0.02
 F9-F8
 2.33 with sigma of 0.02
 F8-F11
 2.33 with sigma of 0.02
 F14-F15
 2.33 with sigma of 0.02
 F18-F19
 2.33 with sigma of 0.02
 F17-F19
 2.33 with sigma of 0.02
 C45-C44
 2.4 with sigma of 0.02
 N00Q-C21
 1.45 with sigma of 0.002
 C8-N26
 2.4 with sigma of 0.002
 C51-C49
 1.5 with sigma of 0.01
 C7-C8 = C43-C44
 1.54 with sigma of 0.02
 N26-C7 = N26-C43 = N26-C6
 1.522 with sigma of 0.002
 C7-C6
 2.4 with sigma of 0.02
 N00V-C6
 2.4 with sigma of 0.02
 H7A-H6B
 -2 with sigma of 0.02
 C43-C6
 2.6 with sigma of 0.01
 C6-C7
 2.6 with sigma of 0.01
 C7-C43
 2.6 with sigma of 0.01
 F15-B3 = F14-B3 = F13-B3 = F12-B3
 1.43 with sigma of 0.002
 F9-B2 = F8-B2 = F11-B2 = F10-B2
 1.43 with sigma of 0.002
 F10-F11
 2.33 with sigma of 0.02
 F9-F10
 2.33 with sigma of 0.02
 F10-F8
 2.33 with sigma of 0.02
 F12-F15
 2.33 with sigma of 0.02
 F14-F13 = F12-F13 = F14-F12 = F14-F15 = F13-F15 = F12-F15 = F17-F16 = F16-F19
 = F17-F19 = F17-F18 = F19-F18 = F16-F18
 2.335 with sigma of 0.001
 F10-F12
 -2.5 with sigma of 0.01
 C20_$1-C23_$1 \\sim N007_$1-C22_$1 \\sim N00Q_$1-C23_$1 \\sim C22_$1-C20_$1
\\sim N00Q_$1-
 N007_$1
 with sigma of 0.02
 N007_$1-C20_$1 \\sim N00Q_$1-C20_$1
 with sigma of 0.02
 N009-C37 \\sim N8AA-C38 \\sim C35-C38 \\sim N8AA-N009 \\sim C37-C35 \\sim
C20-C23 \\sim N00Q-N007 ~
 N00Q-C23 \\sim N007-C22 \\sim C22-C20
 with sigma of 0.02
 C56-C58 \\sim N9-N0AA \\sim C56-C59 \\sim N0AA-C58 \\sim N9-C59
 with sigma of 0.02
 C58-C57 \\sim C57-C56
 with sigma of 0.002
 C16-C13 \\sim C13-C19
 with sigma of 0.01
 C12-C15 \\sim C15-C14
 with sigma of 0.01
 F5-F7 \\sim F6-F5 \\sim F6-F7 \\sim F6-F4 \\sim F7-F4 \\sim F5-F4
 with sigma of 0.002
 C6-C5 \\sim C7-C8 \\sim C43-C44
 with sigma of 0.002
 N26-C7 \\sim N26-C43 \\sim N26-C6 \\sim N00V-C5 \\sim N36-C44 \\sim N01Q-C8
 with sigma of 0.002
 N26-C7 \\sim N26-C6 \\sim N26-C43
 with sigma of 0.002
 C43-C44 \\sim C6-C5 \\sim C7-C8
 with sigma of 0.002
 N00V-C5 \\sim N36-C44 \\sim N01Q-C8 \\sim N26-C6 \\sim N26-C43 \\sim N26-C7
 with sigma of 0.002
 C7-C8 \\sim C43-C44 \\sim C6-C5
 with sigma of 0.002
4. Restrained planarity
 C57, N9, C56, N0AA, C59, C58
 with sigma of 0.1
 N00B, C1, C3, C2
 with sigma of 0.1
 C36, N8AA, C37, C38, N009, C35
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C52 \\sim C51 \\sim C55 \\sim C54 \\sim N16 \\sim C53 \\sim C56 \\sim N9 \\sim
C57 \\sim N0AA \\sim C58 \\sim C59: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
B4 \\sim F18 \\sim F16 \\sim F19 \\sim F17: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
F6 \\sim F5 \\sim B1 \\sim F7 \\sim F4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C6 \\sim N26 \\sim C7 \\sim C43: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C44 \\sim N26 \\sim C43 \\sim N00V: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
B2 \\sim F10 \\sim F11 \\sim F9 \\sim F8: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
B3 \\sim F15 \\sim F13 \\sim F12 \\sim F14: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C26 \\sim C25 \\sim C27 \\sim C22 \\sim C23 \\sim C24: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 N26, C6, C44, C43, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N26, Fe2, N00J, F1, C34, C33, Fe3, C30, C35, C32, F3, F2, C29, C31, N009,
 N8AA, Fe4, C28, C38, C36, C37, N007, N00K, C39, C42, C20, C23, C19, C18, C40,
 C41, N00Q, C24, C22, C15, C17, C21, C25, C27, C16, C13, C26, C14, C12, N00H,
 C11, Fe1, C10, N00B, N00V, N9BA, N01Q, N36, C9, C3, C4, C5, C46, C50, C8, C45,
 C44, C2, C6, C47, C49, C7, C43, C1, C48, C51, C52, C55, C53, N16, C54, C56,
 N0AA, N9, C59, C58, C57, C60, C63, C61, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
7. Others
 Fixed Sof: F5(0.5) F7(0.5) B1(0.5) F6(0.5) F4(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C8(H8A,H8B), C43(H43A,H43B), C7(H7A,H7B), C5(H5A,H5B), C6(H6A,
 H6B)
8.b Me refined with riding coordinates:
 C36(H36A,H36B,H36C), C21(H21A,H21B,H21C), C57(H57A,H57B,H57C)
8.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C16(H16), C17(H17), C1(H1), C14(H14), C12(H12), C11(H11), C28(H28),
 C47(H47), C48(H48), C50(H50), C31(H31), C34(H34), C32(H32), C52(H52), C53(H53),
  C55(H55), C9(H9), C63(H63), C62(H62), C61(H61), C60(H60), C41(H41), C42(H42),
 C39(H39), C40(H40), C2(H2), C25(H25), C24(H24), C27(H27), C26(H26), C45(H45),
 C4(H4)
8.d Fitted hexagon refined as free rotating group:
 N00K(C19,C15,C16,C17,C18), C14(C13,C12,C11,C10,N00H), C46(C47,C48,C49,C50,
 N9BA), C31(C30,C34,N00J,C33,C32), C52(C53,C54,N16,C55,C51), C58(C63,C62,C61,
 C60,C59), C41(C42,C37,C38,C39,C40), C25(C24,C23,C22,C27,C26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe2 Fe 1.0000 0.4904(2) 0.6667 0.173(2) Uani 1 2 d S TU P . .
Fe3 Fe 1.0000 0.6095(2) 0.6667 0.181(2) Uani 1 2 d S TU P . .
Fe1 Fe 0.7057(3) 0.4579(3) 0.5577(2) 0.217(2) Uani 1 1 d . U . . .
F3 F 1.0176(7) 0.6209(7) 0.7512(6) 0.181(4) Uani 1 1 d . U . . .
N007 N 0.9699(10) 0.6310(9) 0.8752(7) 0.190(6) Uani 1 1 d D U . . .
N009 N 0.9398(9) 0.4066(8) 0.7097(7) 0.182(7) Uani 1 1 d D U . . .
N00B N 0.7799(11) 0.4870(13) 0.5002(9) 0.222(7) Uani 1 1 d D U . . .
F2 F 0.9430(7) 0.6302(7) 0.6895(6) 0.186(4) Uani 1 1 d . U . . .
N00K N 0.8914(7) 0.5584(6) 0.8005(7) 0.184(6) Uani 1 1 d . U . . .
C19 C 0.8556(7) 0.5234(6) 0.7542(6) 0.155(6) Uani 1 1 d DG U . . .
H19 H 0.8526 0.5407 0.7178 0.186 Uiso 1 1 calc R . . . .
C15 C 0.8240(7) 0.4631(6) 0.7611(5) 0.167(7) Uani 1 1 d DG U . . .
C16 C 0.8283(8) 0.4378(6) 0.8144(6) 0.179(8) Uani 1 1 d DG U . . .
H16 H 0.8068 0.3966 0.8191 0.214 Uiso 1 1 calc R . . . .
C17 C 0.8642(8) 0.4728(8) 0.8607(6) 0.172(7) Uani 1 1 d G U . . .
H17 H 0.8672 0.4555 0.8970 0.206 Uiso 1 1 calc R . . . .
C18 C 0.8958(8) 0.5331(8) 0.8537(6) 0.184(8) Uani 1 1 d G U . . .
C1 C 0.8702(9) 0.5204(13) 0.4191(12) 0.218(11) Uani 1 1 d D U . . .
H1 H 0.9027 0.5321 0.3930 0.262 Uiso 1 1 calc R . . . .
C3 C 0.7779(8) 0.5119(11) 0.4457(9) 0.203(9) Uani 1 1 d D U . . .
N00Q N 0.9459(10) 0.5703(8) 0.9506(8) 0.201(8) Uani 1 1 d D U . . .
N00V N 0.6791(9) 0.4872(13) 0.4911(11) 0.245(4) Uani 1 1 d D U . . .
C29 C 1.1361(14) 0.6249(15) 0.8563(14) 0.175(8) Uani 1 1 d . U . . .
C14 C 0.7619(8) 0.4546(7) 0.6731(7) 0.180(7) Uani 1 1 d D U . . .
H14 H 0.7716 0.4940 0.6796 0.216 Uiso 1 1 calc R . . . .
C13 C 0.7791(8) 0.4267(7) 0.7146(7) 0.185(8) Uani 1 1 d DG U . . .
C12 C 0.7649(8) 0.3691(7) 0.7050(7) 0.189(9) Uani 1 1 d DG U . . .
H12 H 0.7767 0.3500 0.7334 0.227 Uiso 1 1 calc R . . . .
C11 C 0.7336(7) 0.3394(7) 0.6540(8) 0.166(6) Uani 1 1 d G U . . .
H11 H 0.7240 0.3001 0.6475 0.199 Uiso 1 1 calc R . . . .
C10 C 0.7165(8) 0.3674(9) 0.6125(7) 0.196(9) Uani 1 1 d G U . . .
N00H N 0.7306(8) 0.4249(9) 0.6220(7) 0.199(6) Uani 1 1 d G U . . .
C20 C 0.9339(10) 0.5758(9) 0.8933(8) 0.177(7) Uani 1 1 d D U . . .
C28 C 1.1753(14) 0.6523(16) 0.8195(14) 0.185(10) Uani 1 1 d . U . . .
H28 H 1.1745 0.6354 0.7815 0.222 Uiso 1 1 calc R . . . .
C35 C 0.9456(9) 0.4088(9) 0.7700(9) 0.166(7) Uani 1 1 d D U . . .
C46 C 0.7046(7) 0.5399(10) 0.6387(10) 0.205(7) Uani 1 1 d . U . . .
C47 C 0.7249(10) 0.5934(12) 0.6674(8) 0.252(13) Uani 1 1 d G U . . .
H47 H 0.7013 0.5981 0.6967 0.303 Uiso 1 1 calc R . . . .
C48 C 0.7797(12) 0.6401(9) 0.6532(10) 0.208(8) Uani 1 1 d G U . . .
H48 H 0.7936 0.6766 0.6728 0.250 Uiso 1 1 calc R . . . .
C49 C 0.8142(8) 0.6333(9) 0.6103(11) 0.228(10) Uani 1 1 d DG U . . .
C50 C 0.7939(9) 0.5798(12) 0.5816(9) 0.220(10) Uani 1 1 d G U . . .
H50 H 0.8174 0.5752 0.5523 0.264 Uiso 1 1 calc R . . . .
N9BA N 0.7391(10) 0.5331(8) 0.5958(9) 0.209(6) Uani 1 1 d G U . . .
C31 C 1.0486(8) 0.5276(9) 0.8832(5) 0.185(8) Uani 1 1 d . U . . .
H31 H 1.0554 0.5356 0.9251 0.222 Uiso 1 1 calc R . . . .
C30 C 1.0831(7) 0.5701(7) 0.8413(8) 0.158(6) Uani 1 1 d G U . . .
C34 C 1.0731(7) 0.5584(8) 0.7800(7) 0.164(7) Uani 1 1 d G U . . .
H34 H 1.0967 0.5874 0.7514 0.197 Uiso 1 1 calc R . . . .
N00J N 1.0287(8) 0.5042(9) 0.7606(5) 0.182(6) Uani 1 1 d G U . . .
C33 C 0.9942(8) 0.4617(7) 0.8026(8) 0.194(9) Uani 1 1 d DG U . . .
C32 C 1.0042(8) 0.4734(8) 0.8639(7) 0.189(9) Uani 1 1 d G U . . .
H32 H 0.9806 0.4444 0.8925 0.227 Uiso 1 1 calc R . . . .
N01Q N 0.6753(12) 0.3804(13) 0.5277(10) 0.221(6) Uani 1 1 d D U . . .
Fe4 Fe 0.9592(2) 0.6486(2) 0.78142(16) 0.1799(17) Uani 1 1 d . U . . .
F1 F 0.9447(7) 0.5256(7) 0.6796(5) 0.178(4) Uani 1 1 d . U . . .
C52 C 0.8947(10) 0.7430(13) 0.6158(10) 0.232(10) Uani 1 1 d . U . . .
H52 H 0.8681 0.7540 0.6317 0.278 Uiso 1 1 calc R . . . .
C53 C 0.9525(12) 0.7854(8) 0.6051(11) 0.233(10) Uani 1 1 d G U . . .
H53 H 0.9654 0.8252 0.6136 0.280 Uiso 1 1 calc R . . . .
C54 C 0.9913(7) 0.7694(10) 0.5818(10) 0.215(8) Uani 1 1 d G U . . .
N16 N 0.9724(10) 0.7111(12) 0.5693(8) 0.211(7) Uani 1 1 d G U . . .
C55 C 0.9146(11) 0.6687(7) 0.5801(9) 0.196(7) Uani 1 1 d G U . . .
H55 H 0.9017 0.6289 0.5716 0.235 Uiso 1 1 calc R . . . .
C51 C 0.8758(7) 0.6847(10) 0.6033(10) 0.213(8) Uani 1 1 d DG U . . .
N0AA N 1.0829(11) 0.7820(8) 0.5509(13) 0.238(8) Uani 1 1 d D U . . .
C56 C 1.0485(10) 0.8046(10) 0.5660(15) 0.231(9) Uani 1 1 d D U . . .
N9 N 1.0836(10) 0.8635(10) 0.5669(11) 0.258(10) Uani 1 1 d D U . . .
N8AA N 0.9060(9) 0.3550(9) 0.7901(7) 0.190(7) Uani 1 1 d D U . . .
C36 C 0.8988(13) 0.3323(15) 0.8562(12) 0.194(10) Uani 1 1 d . U . . .
H36A H 0.9291 0.3626 0.8816 0.291 Uiso 1 1 calc R . . . .
H36B H 0.8602 0.3227 0.8714 0.291 Uiso 1 1 calc R . . . .
H36C H 0.9026 0.2973 0.8571 0.291 Uiso 1 1 calc R . . . .
C9 C 0.6881(16) 0.3372(16) 0.5661(13) 0.210(9) Uani 1 1 d D U . . .
H9 H 0.6772 0.2980 0.5570 0.251 Uiso 1 1 calc R . . . .
C58 C 1.1379(8) 0.8777(8) 0.5462(11) 0.236(9) Uani 1 1 d D U . . .
C63 C 1.1886(10) 0.9308(7) 0.5364(12) 0.250(11) Uani 1 1 d G U . . .
H63 H 1.1881 0.9663 0.5402 0.300 Uiso 1 1 calc R . . . .
C62 C 1.2401(8) 0.9319(9) 0.5211(12) 0.246(11) Uani 1 1 d G U . . .
H62 H 1.2748 0.9681 0.5143 0.295 Uiso 1 1 calc R . . . .
C61 C 1.2409(9) 0.8799(11) 0.5155(10) 0.214(9) Uani 1 1 d G U . . .
H61 H 1.2761 0.8806 0.5051 0.256 Uiso 1 1 calc R . . . .
C60 C 1.1901(10) 0.8268(9) 0.5254(10) 0.224(9) Uani 1 1 d G U . . .
H60 H 1.1907 0.7913 0.5216 0.269 Uiso 1 1 calc R . . . .
C59 C 1.1386(9) 0.8257(7) 0.5407(11) 0.220(8) Uani 1 1 d DG U . . .
C41 C 0.7972(9) 0.2449(7) 0.6872(10) 0.243(14) Uani 1 1 d . U . . .
H41 H 0.7642 0.2067 0.6848 0.292 Uiso 1 1 calc R . . . .
C42 C 0.8231(9) 0.2676(7) 0.7427(8) 0.202(10) Uani 1 1 d G U . . .
H42 H 0.8078 0.2449 0.7782 0.242 Uiso 1 1 calc R . . . .
C37 C 0.8713(8) 0.3235(8) 0.7462(6) 0.203(10) Uani 1 1 d DG U . . .
C38 C 0.8937(8) 0.3567(7) 0.6942(7) 0.188(9) Uani 1 1 d DG U . . .
C39 C 0.8678(10) 0.3340(8) 0.6387(6) 0.222(12) Uani 1 1 d G U . . .
H39 H 0.8832 0.3567 0.6031 0.267 Uiso 1 1 calc R . . . .
C40 C 0.8196(10) 0.2781(8) 0.6352(8) 0.216(11) Uani 1 1 d G U . . .
H40 H 0.8019 0.2626 0.5973 0.259 Uiso 1 1 calc R . . . .
C2 C 0.8250(10) 0.5318(12) 0.4058(9) 0.217(10) Uani 1 1 d D U . . .
H2 H 0.8263 0.5525 0.3703 0.260 Uiso 1 1 calc R . . . .
C25 C 1.0811(7) 0.7363(7) 0.9813(6) 0.220(8) Uani 1 1 d . U . . .
H25 H 1.1117 0.7756 0.9856 0.264 Uiso 1 1 calc R . . . .
C24 C 1.0524(9) 0.7170(7) 0.9264(5) 0.212(7) Uani 1 1 d G U . . .
H24 H 1.0635 0.7431 0.8931 0.255 Uiso 1 1 calc R . . . .
C23 C 1.0076(7) 0.6595(7) 0.9200(5) 0.205(7) Uani 1 1 d DG U . . .
C22 C 0.9915(7) 0.6214(7) 0.9687(5) 0.204(7) Uani 1 1 d DG U . . .
C27 C 1.0201(10) 0.6407(7) 1.0236(5) 0.217(8) Uani 1 1 d G U . . .
H27 H 1.0090 0.6146 1.0568 0.260 Uiso 1 1 calc R . . . .
C26 C 1.0649(8) 0.6982(7) 1.0299(6) 0.232(8) Uani 1 1 d G U . . .
H26 H 1.0845 0.7114 1.0674 0.278 Uiso 1 1 calc R . . . .
C21 C 0.917(2) 0.5223(14) 0.9929(14) 0.32(3) Uani 1 1 d D U . . .
H21A H 0.9378 0.5334 1.0315 0.486 Uiso 1 1 calc R . . . .
H21B H 0.8767 0.5132 0.9989 0.486 Uiso 1 1 calc R . . . .
H21C H 0.9172 0.4878 0.9768 0.486 Uiso 1 1 calc R . . . .
C57 C 1.0652(13) 0.9062(12) 0.583(2) 0.31(2) Uani 1 1 d D U . . .
H57A H 1.0988 0.9459 0.5798 0.459 Uiso 1 1 calc R . . . .
H57B H 1.0346 0.9021 0.5548 0.459 Uiso 1 1 calc R . . . .
H57C H 1.0500 0.8990 0.6240 0.459 Uiso 1 1 calc R . . . .
C45 C 0.6496(15) 0.4892(13) 0.6416(14) 0.211(8) Uani 1 1 d D U . . .
H45 H 0.6179 0.4869 0.6639 0.253 Uiso 1 1 calc R . . . .
N36 N 0.6457(11) 0.4411(13) 0.6081(11) 0.215(5) Uani 1 1 d D U . . .
N26 N 0.5775(9) 0.3946(8) 0.5118(9) 0.254(4) Uani 1 1 d D U . . .
C44 C 0.5864(13) 0.3873(14) 0.6195(14) 0.253(5) Uani 1 1 d D U . . .
H44A H 0.5925 0.3541 0.6285 0.303 Uiso 1 1 calc R . . . .
H44B H 0.5693 0.3945 0.6560 0.303 Uiso 1 1 calc R . . . .
C8 C 0.6376(12) 0.3584(16) 0.4713(12) 0.253(5) Uani 1 1 d D U . . .
H8A H 0.6609 0.3850 0.4382 0.304 Uiso 1 1 calc R . . . .
H8B H 0.6332 0.3198 0.4619 0.304 Uiso 1 1 calc R . . . .
C43 C 0.5426(12) 0.3695(14) 0.5695(9) 0.254(5) Uani 1 1 d D U . . .
H43A H 0.5161 0.3853 0.5765 0.305 Uiso 1 1 calc R . . . .
H43B H 0.5189 0.3264 0.5669 0.305 Uiso 1 1 calc R . . . .
C7 C 0.5778(10) 0.3512(10) 0.4668(11) 0.253(5) Uani 1 1 d D U . . .
H7A H 0.5475 0.3108 0.4772 0.304 Uiso 1 1 calc DR . . . .
H7B H 0.5704 0.3601 0.4255 0.304 Uiso 1 1 calc R . . . .
C4 C 0.7295(9) 0.5138(14) 0.4422(11) 0.224(11) Uani 1 1 d D U . . .
H4 H 0.7242 0.5323 0.4080 0.269 Uiso 1 1 calc R . . . .
C5 C 0.6298(10) 0.5007(10) 0.4989(15) 0.248(4) Uani 1 1 d D U . . .
H5A H 0.6284 0.5123 0.5410 0.298 Uiso 1 1 calc R . . . .
H5B H 0.6355 0.5328 0.4717 0.298 Uiso 1 1 calc R . . . .
C6 C 0.5747(10) 0.4455(9) 0.4833(13) 0.252(4) Uani 1 1 d D U . . .
H6A H 0.5709 0.4406 0.4390 0.302 Uiso 1 1 calc R . . . .
H6B H 0.5404 0.4471 0.4989 0.302 Uiso 1 1 calc DR . . . .
F15 F 0.7340(6) 0.5024(9) 0.7902(11) 0.338(13) Uiso 1 1 d D U . . .
F13 F 0.6522(11) 0.4648(11) 0.8530(8) 0.368(15) Uiso 1 1 d D U . . .
F12 F 0.6511(10) 0.5057(9) 0.7601(11) 0.431(19) Uiso 1 1 d D U . . .
F14 F 0.6490(9) 0.4164(7) 0.7638(9) 0.299(10) Uiso 1 1 d D U . . .
B3 B 0.6716(6) 0.4723(6) 0.7918(7) 0.354(16) Uiso 1 1 d D U . . .
B4 B 0.7860(7) 0.3531(7) 0.9582(8) 0.397(17) Uiso 1 1 d D U . . .
F18 F 0.8426(7) 0.3620(11) 0.9724(12) 0.353(14) Uiso 1 1 d D U . . .
F16 F 0.7852(11) 0.4062(8) 0.9680(14) 0.422(18) Uiso 1 1 d D U . . .
F19 F 0.7728(13) 0.3361(13) 0.8964(8) 0.445(19) Uiso 1 1 d D U . . .
F17 F 0.7433(9) 0.3082(9) 0.9960(10) 0.356(14) Uiso 1 1 d D U . . .
F10 F 0.570(2) 0.544(2) 0.7208(15) 0.53(3) Uiso 1 1 d D U . . .
F11 F 0.5282(16) 0.4865(14) 0.6361(18) 0.400(17) Uiso 1 1 d D U . . .
F9 F 0.5405(19) 0.5843(19) 0.648(2) 0.48(2) Uiso 1 1 d D U . . .
F8 F 0.6186(15) 0.5686(19) 0.629(2) 0.46(2) Uiso 1 1 d D U . . .
B2 B 0.5627(14) 0.5453(13) 0.6571(14) 0.46(2) Uiso 1 1 d D U . . .
F5 F 0.714(2) 0.7665(19) 0.6896(14) 0.36(2) Uiso 0.5 1 d D U . A -1
F7 F 0.6469(12) 0.7038(16) 0.618(2) 0.37(2) Uiso 0.5 1 d D U . A -1
B1 B 0.7062(12) 0.7483(11) 0.6280(13) 0.37(2) Uiso 0.5 1 d D U . A -1
F6 F 0.720(2) 0.7971(15) 0.5898(18) 0.40(3) Uiso 0.5 1 d D U . A -1
F4 F 0.7441(15) 0.7258(16) 0.614(2) 0.35(2) Uiso 0.5 1 d D U . A -1


_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
Fe2 N009 2.196(17) 6_766 ?
Fe2 N00J 2.186(12) 6_766 ?
Fe2 N00J 2.186(12) . ?
Fe2 F1 2.109(16) . ?
Fe2 F1 2.109(17) 6_766 ?
Fe3 F3 1.918(12) 6_766 ?
Fe3 F3 1.918(12) . ?
Fe3 F2 1.910(16) . ?
Fe3 F2 1.910(16) 6_766 ?
Fe3 F1 1.974(16) . ?
Fe3 F1 1.974(16) 6_766 ?
Fe1 N00B 2.14(2) . ?
Fe1 N00V 1.96(3) . ?
Fe1 N00H 1.949(14) . ?
Fe1 N9BA 1.922(18) . ?
Fe1 N01Q 1.91(3) . ?
Fe1 N36 1.80(3) . ?
F3 Fe4 2.123(15) . ?
N007 C20 1.346(16) . ?
N007 Fe4 2.180(15) . ?
N007 C23 1.342(18) . ?
N009 C35 1.344(19) . ?
N009 C38 1.317(18) . ?
N00B C3 1.390(3) . ?
N00B C28 1.37(4) 6_766 ?
F2 Fe4 2.091(14) . ?
N00K C19 1.3900 . ?
N00K C18 1.3900 . ?
N00K Fe4 2.191(16) . ?
C19 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 C13 1.504(19) . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C20 1.39(2) . ?
C1 C29 1.50(4) 6_766 ?
C1 C2 1.400(3) . ?
C3 C2 1.399(3) . ?
C3 C4 1.305(2) . ?
N00Q C20 1.334(16) . ?
N00Q C22 1.345(18) . ?
N00Q C21 1.450(3) . ?
N00V C4 1.585(3) . ?
N00V C5 1.521(3) . ?
C29 C1 1.50(4) 6_766 ?
C29 C28 1.23(4) . ?
C29 C30 1.46(4) . ?
C14 C13 1.3900 . ?
C14 N00H 1.3900 . ?
C13 C12 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 N00H 1.3900 . ?
C10 C9 1.29(3) . ?
C28 N00B 1.37(4) 6_766 ?
C35 C33 1.53(2) . ?
C35 N8AA 1.35(2) . ?
C46 C47 1.3900 . ?
C46 N9BA 1.3900 . ?
C46 C45 1.40(3) . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C49 C51 1.519(13) . ?
C50 N9BA 1.3900 . ?
C31 C30 1.3900 . ?
C31 C32 1.3900 . ?
C30 C34 1.3900 . ?
C34 N00J 1.3900 . ?
N00J C33 1.3900 . ?
C33 C32 1.3900 . ?
N01Q C9 1.59(3) . ?
N01Q C8 1.521(3) . ?
Fe4 N16 2.19(6) 6_766 ?
Fe4 N0AA 2.121(19) 6_766 ?
C52 C53 1.3900 . ?
C52 C51 1.3900 . ?
C53 C54 1.3900 . ?
C54 N16 1.3900 . ?
C54 C56 1.37(3) . ?
N16 Fe4 2.187(17) 6_766 ?
N16 C55 1.3900 . ?
C55 C51 1.3900 . ?
N0AA Fe4 2.121(19) 6_766 ?
N0AA C56 1.36(2) . ?
N0AA C59 1.361(17) . ?
C56 N9 1.35(2) . ?
N9 C58 1.367(18) . ?
N9 C57 1.479(3) . ?
N8AA C36 1.56(3) . ?
N8AA C37 1.313(19) . ?
C58 C63 1.3900 . ?
C58 C59 1.3900 . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C61 C60 1.3900 . ?
C60 C59 1.3900 . ?
C41 C42 1.3900 . ?
C41 C40 1.3900 . ?
C42 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C25 C24 1.3900 . ?
C25 C26 1.3900 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C22 C27 1.3900 . ?
C27 C26 1.3900 . ?
C45 N36 1.43(4) . ?
N36 C44 1.521(3) . ?
N26 C43 1.522(2) . ?
N26 C7 1.522(2) . ?
N26 C6 1.522(2) . ?
C44 C43 1.499(15) . ?
C8 C7 1.499(15) . ?
C5 C6 1.498(15) . ?
F15 B3 1.430(3) . ?
F13 B3 1.430(3) . ?
F12 B3 1.430(3) . ?
F14 B3 1.430(3) . ?
B4 F18 1.430(3) . ?
B4 F16 1.430(3) . ?
B4 F19 1.430(3) . ?
B4 F17 1.430(3) . ?
F10 B2 1.430(3) . ?
F11 B2 1.430(3) . ?
F9 B2 1.430(3) . ?
F8 B2 1.430(3) . ?
F5 B1 1.430(3) . ?
F7 B1 1.430(3) . ?
B1 F6 1.430(3) . ?
B1 F4 1.430(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
N00J Fe2 N009 102.8(7) . 6_766 ?
N00J Fe2 N009 76.7(17) 6_766 6_766 ?
N00J Fe2 N00J 179(2) . 6_766 ?
F1 Fe2 N009 94.2(7) 6_766 6_766 ?
F1 Fe2 N009 160.9(6) . 6_766 ?
F1 Fe2 N00J 93.2(17) 6_766 6_766 ?
F1 Fe2 N00J 87.4(17) . 6_766 ?
F1 Fe2 N00J 87.4(6) 6_766 . ?
F1 Fe2 N00J 93.2(6) . . ?
F1 Fe2 F1 76.0(9) 6_766 . ?
F3 Fe3 F3 176.0(9) . 6_766 ?
F3 Fe3 F1 91.1(6) . . ?
F3 Fe3 F1 91.9(6) 6_766 . ?
F3 Fe3 F1 91.1(6) 6_766 6_766 ?
F3 Fe3 F1 91.9(6) . 6_766 ?
F2 Fe3 F3 95.2(7) 6_766 . ?
F2 Fe3 F3 82.0(6) . . ?
F2 Fe3 F3 95.2(7) . 6_766 ?
F2 Fe3 F3 82.0(6) 6_766 6_766 ?
F2 Fe3 F2 94.3(10) 6_766 . ?
F2 Fe3 F1 92.0(6) . . ?
F2 Fe3 F1 92.0(6) 6_766 6_766 ?
F2 Fe3 F1 171.6(6) . 6_766 ?
F2 Fe3 F1 171.6(6) 6_766 . ?
F1 Fe3 F1 82.2(9) . 6_766 ?
N00V Fe1 N00B 81.5(9) . . ?
N00V Fe1 N00H 177.2(11) . . ?
N00H Fe1 N00B 98.3(9) . . ?
N9BA Fe1 N00B 91.5(12) . . ?
N9BA Fe1 N00V 89.5(11) . . ?
N9BA Fe1 N00H 93.3(8) . . ?
N9BA Fe1 N01Q 173.6(9) . . ?
N01Q Fe1 N00B 89.8(12) . . ?
N01Q Fe1 N00V 96.9(12) . . ?
N01Q Fe1 N00H 80.3(9) . . ?
N36 Fe1 N00B 174.1(14) . . ?
N36 Fe1 N00V 96.9(10) . . ?
N36 Fe1 N00H 83.6(10) . . ?
N36 Fe1 N9BA 82.8(12) . . ?
N36 Fe1 N01Q 96.1(14) . . ?
Fe3 F3 Fe4 101.6(7) . . ?
C20 N007 Fe4 114.8(12) . . ?
C23 N007 C20 108.1(10) . . ?
C23 N007 Fe4 136.6(13) . . ?
C38 N009 C35 109.4(11) . . ?
C3 N00B Fe1 116.4(15) . . ?
C28 N00B Fe1 121.7(18) 6_766 . ?
C28 N00B C3 121.6(17) 6_766 . ?
Fe3 F2 Fe4 103.1(7) . . ?
C19 N00K C18 120.0 . . ?
C19 N00K Fe4 119.8(7) . . ?
C18 N00K Fe4 117.9(7) . . ?
N00K C19 C15 120.0 . . ?
C19 C15 C13 119.1(5) . . ?
C16 C15 C19 120.0 . . ?
C16 C15 C13 120.3(5) . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
N00K C18 C20 110.4(14) . . ?
C17 C18 N00K 120.0 . . ?
C17 C18 C20 129.6(14) . . ?
C2 C1 C29 115.6(17) . 6_766 ?
N00B C3 C2 119.4(4) . . ?
C4 C3 N00B 109.8(19) . . ?
C4 C3 C2 130.8(19) . . ?
C20 N00Q C22 108.5(10) . . ?
C20 N00Q C21 131(2) . . ?
C22 N00Q C21 120.0(19) . . ?
C4 N00V Fe1 107.6(14) . . ?
C5 N00V Fe1 121.7(19) . . ?
C5 N00V C4 127(2) . . ?
C28 C29 C1 124(3) . 6_766 ?
C28 C29 C30 123(3) . . ?
C30 C29 C1 112(2) . 6_766 ?
C13 C14 N00H 120.0 . . ?
C14 C13 C15 118.6(5) . . ?
C14 C13 C12 120.0 . . ?
C12 C13 C15 119.9(6) . . ?
C11 C12 C13 120.0 . . ?
C12 C11 C10 120.0 . . ?
N00H C10 C11 120.0 . . ?
C9 C10 C11 116(2) . . ?
C9 C10 N00H 124(2) . . ?
C14 N00H Fe1 125.6(10) . . ?
C10 N00H Fe1 114.3(10) . . ?
C10 N00H C14 120.0 . . ?
N007 C20 C18 121.7(17) . . ?
N00Q C20 N007 109.0(11) . . ?
N00Q C20 C18 129.0(17) . . ?
C29 C28 N00B 120(3) . 6_766 ?
N009 C35 C33 122.3(17) . . ?
N009 C35 N8AA 105.8(12) . . ?
N8AA C35 C33 131.4(18) . . ?
C47 C46 N9BA 120.0 . . ?
C45 C46 C47 130(3) . . ?
C45 C46 N9BA 110(3) . . ?
C46 C47 C48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 C51 116(2) . . ?
C50 C49 C51 124(2) . . ?
C49 C50 N9BA 120.0 . . ?
C46 N9BA Fe1 116.3(16) . . ?
C50 N9BA Fe1 123.7(16) . . ?
C50 N9BA C46 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C30 C29 124.3(19) . . ?
C34 C30 C29 115.1(19) . . ?
C34 C30 C31 120.0 . . ?
C30 C34 N00J 120.0 . . ?
C34 N00J Fe2 120.7(10) . . ?
C33 N00J Fe2 118.1(10) . . ?
C33 N00J C34 120.0 . . ?
N00J C33 C35 109.6(15) . . ?
C32 C33 C35 130.2(15) . . ?
C32 C33 N00J 120.0 . . ?
C33 C32 C31 120.0 . . ?
C9 N01Q Fe1 117.2(18) . . ?
C8 N01Q Fe1 123(2) . . ?
C8 N01Q C9 120(3) . . ?
F3 Fe4 N007 91.9(7) . . ?
F3 Fe4 N00K 91.4(7) . . ?
F3 Fe4 N16 88.3(16) . 6_766 ?
F3 Fe4 N0AA 157.1(9) . 6_766 ?
N007 Fe4 N00K 72.9(7) . . ?
N007 Fe4 N16 106.0(8) . 6_766 ?
F2 Fe4 F3 73.2(6) . . ?
F2 Fe4 N007 156.1(7) . . ?
F2 Fe4 N00K 88.5(6) . . ?
F2 Fe4 N16 92.5(8) . 6_766 ?
F2 Fe4 N0AA 92.6(9) . 6_766 ?
N16 Fe4 N00K 178.9(9) 6_766 . ?
N0AA Fe4 N007 106.8(10) 6_766 . ?
N0AA Fe4 N00K 106.4(9) 6_766 . ?
N0AA Fe4 N16 74.1(17) 6_766 6_766 ?
Fe3 F1 Fe2 100.9(7) . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
N16 C54 C53 120.0 . . ?
C56 C54 C53 128(2) . . ?
C56 C54 N16 112(2) . . ?
C54 N16 Fe4 116.0(16) . 6_766 ?
C54 N16 C55 120.0 . . ?
C55 N16 Fe4 122.6(16) . 6_766 ?
N16 C55 C51 120.0 . . ?
C52 C51 C49 127(2) . . ?
C55 C51 C49 113(2) . . ?
C55 C51 C52 120.0 . . ?
C56 N0AA Fe4 115.1(14) . 6_766 ?
C56 N0AA C59 110.2(11) . . ?
C59 N0AA Fe4 134.6(14) . 6_766 ?
N0AA C56 C54 121(2) . . ?
N0AA C56 N9 106.5(12) . . ?
N9 C56 C54 132(2) . . ?
C56 N9 C58 109.5(12) . . ?
C56 N9 C57 125.6(12) . . ?
C58 N9 C57 124.7(13) . . ?
C35 N8AA C36 127(2) . . ?
C37 N8AA C35 110.4(11) . . ?
C37 N8AA C36 122.8(19) . . ?
C10 C9 N01Q 105(3) . . ?
N9 C58 C63 132.9(11) . . ?
N9 C58 C59 106.8(10) . . ?
C63 C58 C59 120.0 . . ?
C58 C63 C62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
N0AA C59 C58 106.3(11) . . ?
N0AA C59 C60 133.6(11) . . ?
C60 C59 C58 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
N8AA C37 C42 134.0(10) . . ?
N8AA C37 C38 105.9(11) . . ?
C38 C37 C42 120.0 . . ?
N009 C38 C37 107.7(10) . . ?
N009 C38 C39 132.3(10) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C3 C2 C1 118.7(4) . . ?
C24 C25 C26 120.0 . . ?
C25 C24 C23 120.0 . . ?
N007 C23 C24 132.5(9) . . ?
N007 C23 C22 107.2(9) . . ?
C22 C23 C24 120.0 . . ?
N00Q C22 C23 107.0(9) . . ?
N00Q C22 C27 132.9(8) . . ?
C23 C22 C27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C27 C26 C25 120.0 . . ?
C46 C45 N36 114(3) . . ?
C45 N36 Fe1 116(2) . . ?
C45 N36 C44 109(2) . . ?
C44 N36 Fe1 135(3) . . ?
C43 N26 C7 117.0(10) . . ?
C6 N26 C43 116.6(10) . . ?
C6 N26 C7 114.5(9) . . ?
C43 C44 N36 116(3) . . ?
C7 C8 N01Q 123.5(18) . . ?
C44 C43 N26 106(2) . . ?
C8 C7 N26 105.3(8) . . ?
C3 C4 N00V 124.5(18) . . ?
C6 C5 N00V 106.0(15) . . ?
C5 C6 N26 108.2(15) . . ?
F15 B3 F13 109.5(2) . . ?
F15 B3 F12 109.5(2) . . ?
F15 B3 F14 109.5(2) . . ?
F12 B3 F13 109.5(2) . . ?
F12 B3 F14 109.5(2) . . ?
F14 B3 F13 109.5(2) . . ?
F18 B4 F16 109.5(2) . . ?
F18 B4 F19 109.5(2) . . ?
F18 B4 F17 109.5(2) . . ?
F16 B4 F19 109.5(2) . . ?
F16 B4 F17 109.5(2) . . ?
F17 B4 F19 109.5(2) . . ?
F10 B2 F11 108.7(19) . . ?
F10 B2 F9 105.0(17) . . ?
F10 B2 F8 108.5(19) . . ?
F11 B2 F9 118(3) . . ?
F11 B2 F8 106.6(18) . . ?
F9 B2 F8 109.7(18) . . ?
F5 B1 F6 109.5(2) . . ?
F5 B1 F4 109.5(2) . . ?
F7 B1 F5 109.5(2) . . ?
F7 B1 F6 109.5(2) . . ?
F7 B1 F4 109.5(2) . . ?
F6 B1 F4 109.5(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.851 -0.389 -0.073 4156.2 616.8 ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(8)
2 0.51(8)

_vrf_PLAT090_m_ir_lt_020_928_c_col1_ 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.47 Note  
RESPONSE: 
Parameter over ratio is over 8 for a non-centrosymmetric structure. 
;
_vrf_PLAT341_m_ir_lt_020_928_c_col1_ 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03204 Ang.  
RESPONSE: 
As consequence of the low resolution data, low bond precision was obtained. 
;
_vrf_THETM01_m_ir_lt_020_928_c_col1_ 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
Despite of the use of high intense X-ray source, crystals only diffracted
to 1.15 A, so the data was trimmed accordingly.
;
####################################################################### 
# 
# 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_m_ir_lt_040138_c1_col1_
_database_code_depnum_ccdc_archive 'CCDC 1952399'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        IR-LT-ligand
_chemical_formula_moiety         'C19 H14 N4 O'
_chemical_formula_sum            'C19 H14 N4 O'
_chemical_formula_weight         314.34
_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 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.2185(6)
_cell_length_b                   8.4349(7)
_cell_length_c                   13.3131(7)
_cell_angle_alpha                73.182(6)
_cell_angle_beta                 87.767(6)
_cell_angle_gamma                68.261(8)
_cell_volume                     718.63(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4573
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.0200
_cell_measurement_theta_min      2.6200
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15467
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         36.157
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00   0.00  169
  2  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00 120.00  169
  3  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00 240.00  169
  4  φ      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0875879000
_diffrn_orient_matrix_UB_12      0.0137719000
_diffrn_orient_matrix_UB_13      -0.0120107000
_diffrn_orient_matrix_UB_21      0.0385686000
_diffrn_orient_matrix_UB_22      -0.0792180000
_diffrn_orient_matrix_UB_23      -0.0124953000
_diffrn_orient_matrix_UB_31      -0.0382001000
_diffrn_orient_matrix_UB_32      0.0448222000
_diffrn_orient_matrix_UB_33      -0.0513728000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   synchrotron
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4030
_reflns_number_total             6580
_reflns_odcompleteness_completeness 86.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.16
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         6580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      0.976
_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)+(0.1140P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2089
_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:
 C00A(H00A), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O)
2.b Idealised Me refined as rotating group:
 C00J(H00B,H00D,H00J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O 0.16809(19) 1.42817(15) 0.13129(9) 0.0381(3) Uani 1 1 d . . . . .
N002 N 0.28518(17) 0.15553(15) 0.75906(8) 0.0215(2) Uani 1 1 d . . . . .
N003 N 0.29021(17) 0.01866(15) 0.63589(8) 0.0217(2) Uani 1 1 d . . . . .
N004 N 0.17815(17) 0.48544(15) 0.59237(8) 0.0222(2) Uani 1 1 d . . . . .
N005 N 0.20017(19) 0.99087(16) 0.16135(9) 0.0266(3) Uani 1 1 d . . . . .
C006 C 0.2948(2) -0.01414(17) 0.81269(10) 0.0208(2) Uani 1 1 d . . . . .
C007 C 0.2824(2) 0.16698(18) 0.65354(9) 0.0208(2) Uani 1 1 d . . . . .
C008 C 0.2972(2) -0.09733(18) 0.73522(9) 0.0209(2) Uani 1 1 d . . . . .
C009 C 0.23473(19) 0.64168(18) 0.41776(10) 0.0206(2) Uani 1 1 d . . . . .
C00A C 0.3248(2) 0.47897(18) 0.39662(10) 0.0226(3) Uani 1 1 d . . . . .
H00A H 0.373623 0.476030 0.329620 0.027 Uiso 1 1 calc R . . . .
C00B C 0.2684(2) 0.33048(18) 0.57057(10) 0.0204(2) Uani 1 1 d . . . . .
C00C C 0.1632(2) 0.63505(18) 0.51776(10) 0.0219(3) Uani 1 1 d . . . . .
H00C H 0.099593 0.744999 0.533354 0.026 Uiso 1 1 calc R . . . .
C00D C 0.2174(2) 0.81466(18) 0.34229(10) 0.0214(3) Uani 1 1 d . . . . .
C00E C 0.3433(2) 0.32145(18) 0.47287(10) 0.0219(3) Uani 1 1 d . . . . .
H00E H 0.405508 0.209624 0.459300 0.026 Uiso 1 1 calc R . . . .
C00F C 0.3010(2) -0.27143(17) 0.76542(10) 0.0226(3) Uani 1 1 d . . . . .
H00F H 0.299587 -0.330308 0.714631 0.027 Uiso 1 1 calc R . . . .
C00G C 0.2112(2) 0.95854(18) 0.37573(10) 0.0229(3) Uani 1 1 d . . . . .
H00G H 0.217425 0.947446 0.448710 0.027 Uiso 1 1 calc R . . . .
C00H C 0.2087(2) 0.83991(19) 0.23347(10) 0.0240(3) Uani 1 1 d . . . . .
H00H H 0.208993 0.744022 0.209618 0.029 Uiso 1 1 calc R . . . .
C00I C 0.2977(2) -0.09653(18) 0.91988(10) 0.0240(3) Uani 1 1 d . . . . .
H00I H 0.295108 -0.036959 0.970846 0.029 Uiso 1 1 calc R . . . .
C00J C 0.2884(2) 0.28479(19) 0.81050(10) 0.0256(3) Uani 1 1 d . . . . .
H00B H 0.151010 0.359395 0.818648 0.038 Uiso 1 1 calc GR . . . .
H00D H 0.355140 0.360438 0.767613 0.038 Uiso 1 1 calc GR . . . .
H00J H 0.361311 0.221748 0.879939 0.038 Uiso 1 1 calc GR . . . .
C00K C 0.3045(2) -0.26899(19) 0.94793(11) 0.0253(3) Uani 1 1 d . . . . .
H00K H 0.307724 -0.331065 1.020241 0.030 Uiso 1 1 calc R . . . .
C00L C 0.1922(2) 1.12632(19) 0.19609(10) 0.0248(3) Uani 1 1 d . . . . .
C00M C 0.3067(2) -0.35509(18) 0.87175(10) 0.0245(3) Uani 1 1 d . . . . .
H00M H 0.312424 -0.474554 0.894026 0.029 Uiso 1 1 calc R . . . .
C00N C 0.1958(2) 1.11735(19) 0.30197(10) 0.0239(3) Uani 1 1 d . . . . .
H00N H 0.187945 1.217917 0.323062 0.029 Uiso 1 1 calc R . . . .
C00O C 0.1778(2) 1.2933(2) 0.11385(12) 0.0321(3) Uani 1 1 d . . . . .
H00O H 0.176079 1.293703 0.042466 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00O 1.202(2) . ?
N002 C006 1.3790(16) . ?
N002 C007 1.3804(17) . ?
N002 C00J 1.4528(18) . ?
N003 C007 1.3193(17) . ?
N003 C008 1.3888(16) . ?
N004 C00B 1.3384(18) . ?
N004 C00C 1.3315(16) . ?
N005 C00H 1.3364(17) . ?
N005 C00L 1.3333(19) . ?
C006 C008 1.4017(19) . ?
C006 C00I 1.3920(17) . ?
C007 C00B 1.4683(18) . ?
C008 C00F 1.3959(18) . ?
C009 C00A 1.3906(19) . ?
C009 C00C 1.4024(18) . ?
C009 C00D 1.4766(18) . ?
C00A C00E 1.3827(18) . ?
C00B C00E 1.4008(18) . ?
C00D C00G 1.3941(19) . ?
C00D C00H 1.4024(18) . ?
C00F C00M 1.3814(18) . ?
C00G C00N 1.3815(18) . ?
C00I C00K 1.3755(19) . ?
C00K C00M 1.404(2) . ?
C00L C00N 1.390(2) . ?
C00L C00O 1.4837(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C006 N002 C007 106.24(11) . . ?
C006 N002 C00J 123.65(11) . . ?
C007 N002 C00J 130.05(11) . . ?
C007 N003 C008 104.63(11) . . ?
C00C N004 C00B 117.73(11) . . ?
C00L N005 C00H 117.22(12) . . ?
N002 C006 C008 105.66(11) . . ?
N002 C006 C00I 130.87(13) . . ?
C00I C006 C008 123.46(12) . . ?
N002 C007 C00B 122.46(12) . . ?
N003 C007 N002 113.24(11) . . ?
N003 C007 C00B 124.29(11) . . ?
N003 C008 C006 110.24(11) . . ?
N003 C008 C00F 130.50(12) . . ?
C00F C008 C006 119.24(12) . . ?
C00A C009 C00C 116.47(12) . . ?
C00A C009 C00D 123.39(11) . . ?
C00C C009 C00D 120.12(12) . . ?
C00E C00A C009 120.17(12) . . ?
N004 C00B C007 116.97(11) . . ?
N004 C00B C00E 122.54(12) . . ?
C00E C00B C007 120.48(12) . . ?
N004 C00C C009 124.58(13) . . ?
C00G C00D C009 121.75(11) . . ?
C00G C00D C00H 117.24(12) . . ?
C00H C00D C009 121.00(13) . . ?
C00A C00E C00B 118.50(13) . . ?
C00M C00F C008 117.67(13) . . ?
C00N C00G C00D 119.52(12) . . ?
N005 C00H C00D 123.88(13) . . ?
C00K C00I C006 116.30(13) . . ?
C00I C00K C00M 121.29(13) . . ?
N005 C00L C00N 123.75(12) . . ?
N005 C00L C00O 115.84(13) . . ?
C00N C00L C00O 120.42(14) . . ?
C00F C00M C00K 122.03(13) . . ?
C00G C00N C00L 118.34(13) . . ?
O001 C00O C00L 124.54(15) . . ?

_olex2_submission_original_sample_id IR-LT-ligand
_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 4.252
_oxdiff_exptl_absorpt_empirical_full_min 0.505
####################################################################### 
# 
# 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_m_ir_lt_020_a_88_1_col1_
_database_code_depnum_ccdc_archive 'CCDC 2101118'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H108 F6 Fe6 N32, 7(B F4)'
_chemical_formula_sum            'C126 H108 B7 F34 Fe6 N32'
_chemical_formula_weight         3127.21
_chemical_absolute_configuration rmad
_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 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0160 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3430 0.8030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 '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           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'

_cell_length_a                   26.679(3)
_cell_length_b                   26.679(3)
_cell_length_c                   21.8284(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13455(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.6610
_cell_measurement_theta_min      1.4740
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4755
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84019
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.621
_diffrn_reflns_theta_min         1.480
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_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   -145.00  24.00   1.00    0.20    --   30.00   0.00   0.00  169
  2  φ      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                7658
_reflns_number_total             16361
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         16361
_refine_ls_number_restraints     1155
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      0.954
_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)+(0.1610P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2678
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51397
 0.48603
2. Restrained distances
 H36A-H41
 -2 with sigma of 0.02
 C19-C18 = C17-C16 = C25-C24
 1.54 with sigma of 0.02
 B6-F19 \\sim B6-F1A \\sim B6-F1B \\sim B6-F1C
 with sigma of 0.02
 B7-F1D \\sim B7-F1E \\sim B7-F1F \\sim B7-F1G
 with sigma of 0.02
 F1D-F1E \\sim F1E-F1F \\sim F1F-F1G \\sim F1G-F1D \\sim F1E-F1G \\sim F1D-F1F
 with sigma of 0.04
 F19-F1A \\sim F1A-F1B \\sim F1B-F1C \\sim F1C-F19 \\sim F1A-F1C \\sim F19-F1B
 with sigma of 0.04
 B4-F12 \\sim B4-F13 \\sim B4-F14 \\sim B4-F15
 with sigma of 0.02
 F12-F13 \\sim F13-F14 \\sim F14-F15 \\sim F15-F12 \\sim F13-F15 \\sim F12-F14
 with sigma of 0.04
 F16-F17 \\sim F17-F18 \\sim F18-F1H \\sim F1H-F16 \\sim F17-F1H \\sim F16-F18
 with sigma of 0.04
 B5-F16 \\sim B5-F17 \\sim B5-F18 \\sim B5-F1H
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B6 \\sim F19 \\sim F1A \\sim F1B \\sim F1C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
B7 \\sim F1D \\sim F1E \\sim F1F \\sim F1G: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
B4 \\sim F12 \\sim F13 \\sim F14 \\sim F15: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
B6 \\sim F19 \\sim F1A \\sim F1B \\sim F1C \\sim B4 \\sim F12 \\sim F14 \\sim
F15 \\sim F13: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
B5 \\sim F16 \\sim F17 \\sim F18 \\sim F1H: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
F18 \\sim B5 \\sim F16 \\sim F17 \\sim F1H: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C57 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
Uanis(F1F) \\sim Ueq, Uanis(B7) \\sim Ueq, Uanis(F1D) \\sim Ueq, Uanis(F1E)
\\sim Ueq, Uanis(F1G) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
4. Rigid body (RIGU) restrains
 B7, F1D, F1E, F1F, F1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, Fe3, F1, N1, N3, Fe5, C3, C1, C9, C10, F3, F2, C2, C4, N2, C63, C11, C7,
 C5, C8, C62, C12, C6, C13, C23, N4, C22, Fe2, C21, N6, N10, N5, N9, N8, C20,
 C16, C15, C28, C27, C14, C48, C26, C25, C19, C17, C29, C44, C45, C47, C24, C18,
  N7, C43, C30, C46, C49, C31, C42, C61, C50, N11, C41, C60, N14, C32, C59, Fe4,
  C33, C51, N15, N12, N13, N16, C53, C34, C35, C58, C52, C54, C40, C37, C57,
 C55, C39, C38, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B6, F19, F1A, F1B, F1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B4, F12, F13, F14, F15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B5, F16, F17, F18, F1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(B4)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=1-FVAR(1)
 Sof(B6)=Sof(F19)=Sof(F1A)=Sof(F1B)=Sof(F1C)=FVAR(1)
 Fixed Sof: B7(0.5) F1D(0.5) F1E(0.5) F1F(0.5) F1G(0.5)
6.a Riding coordinates:
 C58(H58A,H58B,H58C)
6.b Free rotating group:
 B6(F19,F1A,F1B,F1C), B4(F12,F13,F14,F15), B7(F1D,F1E,F1F,F1G), B5(F16,F17,F18,
 F1H)
6.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C24(H24A,H24B), C19(H19A,H19B), C18(H18A,H18B), C17(H17A,
 H17B), C25(H25A,H25B)
6.d Aromatic/amide H refined with riding coordinates:
 C31(H31), C63(H63), C43(H43), C44(H44), C10(H10), C62(H62), C42(H42),
 C50(H50), C28(H28), C5(H5), C13(H13), C15(H15), C4(H4), C41(H41), C22(H22),
 C7(H7), C23(H23), C60(H60), C20(H20), C40(H40), C48(H48), C6(H6), C45(H45),
 C26(H26), C37(H37), C54(H54), C38(H38), C39(H39), C46(H46), C61(H61), C55(H55),
  C56(H56), C57(H57)
6.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Fe3 Fe 0.51076(11) 0.000000 0.333333 0.0921(9) Uani 1 2 d S TU P . .
Fe5 Fe 0.39390(11) 0.000000 0.333333 0.0901(8) Uani 1 2 d S TU P . .
Fe4 Fe 0.31579(10) -0.03992(10) 0.45016(7) 0.0992(7) Uani 1 1 d . U . . .
Fe2 Fe 0.54259(11) 0.29505(10) 0.44510(7) 0.1072(7) Uani 1 1 d . U . . .
F1 F 0.4750(3) 0.0513(3) 0.3188(2) 0.094(2) Uani 1 1 d . U . . .
F2 F 0.3804(3) -0.0187(3) 0.2472(2) 0.103(2) Uani 1 1 d . U . . .
F3 F 0.3725(4) 0.0555(4) 0.3112(3) 0.108(2) Uani 1 1 d . U . . .
N2 N 0.5462(5) -0.0918(5) 0.4662(5) 0.093(3) Uani 1 1 d . U . . .
N11 N 0.4440(5) 0.1029(5) 0.2026(4) 0.091(3) Uani 1 1 d . U . . .
N3 N 0.5236(6) 0.0306(6) 0.4288(5) 0.104(3) Uani 1 1 d . U . . .
N4 N 0.5217(6) 0.2275(6) 0.4973(4) 0.113(4) Uani 1 1 d . U . . .
N6 N 0.5540(6) 0.3580(6) 0.3902(5) 0.104(3) Uani 1 1 d . U . . .
N10 N 0.5747(6) 0.2697(5) 0.3779(4) 0.102(3) Uani 1 1 d . U . . .
N5 N 0.4669(6) 0.2606(7) 0.4077(5) 0.116(4) Uani 1 1 d . U . . .
N12 N 0.3750(5) 0.0301(5) 0.1238(4) 0.095(3) Uani 1 1 d . U . . .
N14 N 0.2950(6) 0.0285(6) 0.4327(4) 0.112(4) Uani 1 1 d . U . . .
N13 N 0.4323(5) 0.0465(4) 0.0479(4) 0.090(3) Uani 1 1 d . U . . .
N1 N 0.5304(5) -0.0574(6) 0.3793(4) 0.102(3) Uani 1 1 d . U . . .
N15 N 0.2246(6) -0.0850(6) 0.4530(6) 0.127(4) Uani 1 1 d . U . . .
N9 N 0.6228(6) 0.3330(5) 0.4729(4) 0.108(3) Uani 1 1 d . U . . .
N16 N 0.1404(8) -0.0842(8) 0.4365(11) 0.190(8) Uani 1 1 d . U . . .
N8 N 0.5150(6) 0.3155(6) 0.5175(5) 0.117(4) Uani 1 1 d . U . . .
N7 N 0.6157(9) 0.4365(8) 0.5001(7) 0.154(5) Uani 1 1 d . U . . .
C30 C 0.5364(8) 0.1785(6) 0.2387(5) 0.099(4) Uani 1 1 d . U . . .
C31 C 0.4772(7) 0.1406(6) 0.2441(5) 0.094(4) Uani 1 1 d . U . . .
H31 H 0.459119 0.142113 0.280995 0.113 Uiso 1 1 calc R . . . .
C63 C 0.5287(6) 0.0037(6) 0.5309(5) 0.093(3) Uani 1 1 d . U . . .
H63 H 0.531125 -0.021433 0.560057 0.111 Uiso 1 1 calc R . . . .
C11 C 0.5179(6) 0.0889(6) 0.5080(5) 0.092(3) Uani 1 1 d . U . . .
C43 C 0.6279(7) 0.2335(8) 0.2972(6) 0.114(5) Uani 1 1 d . U . . .
H43 H 0.646873 0.221545 0.268816 0.137 Uiso 1 1 calc R . . . .
C29 C 0.5742(6) 0.2183(5) 0.2895(5) 0.080(3) Uani 1 1 d . U . . .
C44 C 0.6582(6) 0.2680(6) 0.3480(5) 0.093(4) Uani 1 1 d . U . . .
H44 H 0.697440 0.279307 0.356288 0.111 Uiso 1 1 calc R . . . .
C9 C 0.5288(6) -0.0049(6) 0.4702(5) 0.089(3) Uani 1 1 d . U . . .
C10 C 0.5183(6) 0.0726(6) 0.4482(5) 0.091(4) Uani 1 1 d . U . . .
H10 H 0.514191 0.095696 0.417681 0.110 Uiso 1 1 calc R . . . .
C21 C 0.5026(7) 0.2327(7) 0.5530(5) 0.100(4) Uani 1 1 d . U . . .
C3 C 0.5338(7) -0.1039(7) 0.3671(5) 0.103(4) Uani 1 1 d . U . . .
C16 C 0.6020(8) 0.4113(7) 0.3906(7) 0.123(5) Uani 1 1 d D U . . .
H16A H 0.603536 0.428655 0.350100 0.148 Uiso 1 1 calc R . . . .
H16B H 0.635496 0.404822 0.392093 0.148 Uiso 1 1 calc R . . . .
C33 C 0.4260(7) 0.0619(6) 0.1059(5) 0.089(3) Uani 1 1 d . U . . .
C62 C 0.5248(7) 0.0528(7) 0.5486(5) 0.101(4) Uani 1 1 d . U . . .
H62 H 0.527132 0.061569 0.591072 0.121 Uiso 1 1 calc R . . . .
C32 C 0.4700(6) 0.1020(5) 0.1453(4) 0.085(3) Uani 1 1 d . U . . .
C59 C 0.2415(8) 0.0123(8) 0.4257(7) 0.115(4) Uani 1 1 d . U . . .
C42 C 0.5596(7) 0.1690(7) 0.1859(5) 0.116(5) Uani 1 1 d . U . . .
H42 H 0.600547 0.186774 0.183106 0.139 Uiso 1 1 calc R . . . .
C50 C 0.3332(6) 0.0809(7) 0.4223(5) 0.103(4) Uani 1 1 d . U . . .
H50 H 0.372685 0.092504 0.429277 0.123 Uiso 1 1 calc R . . . .
C28 C 0.5422(8) 0.2316(7) 0.3292(6) 0.118(5) Uani 1 1 d . U . . .
H28 H 0.501734 0.216517 0.324533 0.141 Uiso 1 1 calc R . . . .
C2 C 0.5429(7) -0.1306(7) 0.4185(6) 0.105(4) Uani 1 1 d . U . . .
C5 C 0.5400(7) -0.1825(7) 0.3162(8) 0.115(4) Uani 1 1 d . U . . .
H5 H 0.541904 -0.200247 0.279177 0.139 Uiso 1 1 calc R . . . .
C13 C 0.5283(7) 0.1816(7) 0.4889(5) 0.101(4) Uani 1 1 d . U . . .
H13 H 0.544280 0.179676 0.450666 0.121 Uiso 1 1 calc R . . . .
C14 C 0.4575(8) 0.2916(7) 0.3652(5) 0.103(4) Uani 1 1 d . U . . .
C15 C 0.5109(7) 0.3497(7) 0.3595(6) 0.102(4) Uani 1 1 d . U . . .
H15 H 0.512065 0.378951 0.333684 0.122 Uiso 1 1 calc R . . . .
C34 C 0.3400(8) -0.0080(7) 0.0771(5) 0.126(6) Uani 1 1 d . U . . .
C4 C 0.5310(7) -0.1349(6) 0.3117(6) 0.104(4) Uani 1 1 d . U . . .
H4 H 0.523334 -0.123420 0.273267 0.124 Uiso 1 1 calc R . . . .
C27 C 0.6276(9) 0.2834(8) 0.3835(7) 0.120(5) Uani 1 1 d . U . . .
C12 C 0.5147(7) 0.1365(6) 0.5291(4) 0.109(4) Uani 1 1 d . U . . .
C1 C 0.5367(6) -0.0465(6) 0.4435(5) 0.088(3) Uani 1 1 d . U . . .
C41 C 0.5262(7) 0.1343(6) 0.1358(5) 0.094(3) Uani 1 1 d . U . . .
H41 H 0.543327 0.134461 0.097627 0.113 Uiso 1 1 calc DR . . . .
C24 C 0.6577(10) 0.4248(8) 0.5147(7) 0.148(6) Uani 1 1 d D U . . .
H24A H 0.677363 0.448849 0.551090 0.177 Uiso 1 1 calc R . . . .
H24B H 0.686060 0.440468 0.480817 0.177 Uiso 1 1 calc R . . . .
C35 C 0.3808(8) 0.0002(7) 0.0273(5) 0.119(5) Uani 1 1 d . U . . .
C47 C 0.3659(7) 0.1810(6) 0.3898(5) 0.089(3) Uani 1 1 d . U . . .
C22 C 0.4811(9) 0.1854(9) 0.5921(6) 0.128(5) Uani 1 1 d . U . . .
H22 H 0.460401 0.185665 0.627383 0.154 Uiso 1 1 calc R . . . .
C7 C 0.5542(8) -0.1742(7) 0.4238(7) 0.115(4) Uani 1 1 d . U . . .
H7 H 0.566311 -0.183824 0.460698 0.137 Uiso 1 1 calc R . . . .
C23 C 0.4875(7) 0.1406(7) 0.5835(6) 0.112(4) Uani 1 1 d . U . . .
H23 H 0.474119 0.110774 0.613440 0.134 Uiso 1 1 calc R . . . .
C19 C 0.5163(9) 0.3713(9) 0.5198(8) 0.141(5) Uani 1 1 d D U . . .
H19A H 0.506475 0.378381 0.478179 0.169 Uiso 1 1 calc R . . . .
H19B H 0.484310 0.365821 0.547018 0.169 Uiso 1 1 calc R . . . .
C60 C 0.2194(9) 0.0464(9) 0.4021(8) 0.134(6) Uani 1 1 d . U . . .
H60 H 0.179834 0.032847 0.393123 0.161 Uiso 1 1 calc R . . . .
C49 C 0.3191(7) 0.1245(8) 0.4000(5) 0.113(4) Uani 1 1 d . U . . .
C51 C 0.2030(8) -0.0511(9) 0.4411(8) 0.132(5) Uani 1 1 d . U . . .
C20 C 0.5011(11) 0.2796(9) 0.5592(6) 0.153(8) Uani 1 1 d . U . . .
H20 H 0.488893 0.287090 0.597283 0.183 Uiso 1 1 calc R . . . .
C18 C 0.5677(11) 0.4246(10) 0.5392(7) 0.173(8) Uani 1 1 d D U . . .
H18A H 0.559876 0.457152 0.537262 0.207 Uiso 1 1 calc R . . . .
H18B H 0.577212 0.420637 0.582100 0.207 Uiso 1 1 calc R . . . .
C8 C 0.5652(10) -0.0940(12) 0.5324(7) 0.169(8) Uani 1 1 d . U . . .
H8A H 0.530948 -0.116985 0.557873 0.253 Uiso 1 1 calc GR . . . .
H8B H 0.587199 -0.054651 0.548824 0.253 Uiso 1 1 calc GR . . . .
H8C H 0.589610 -0.111894 0.532538 0.253 Uiso 1 1 calc GR . . . .
C40 C 0.2870(8) -0.0549(8) 0.0690(6) 0.134(6) Uani 1 1 d . U . . .
H40 H 0.259802 -0.065838 0.101509 0.161 Uiso 1 1 calc R . . . .
C48 C 0.4204(7) 0.2072(7) 0.4180(5) 0.100(4) Uani 1 1 d . U . . .
H48 H 0.425539 0.184671 0.448405 0.120 Uiso 1 1 calc R . . . .
C6 C 0.5460(7) -0.2039(6) 0.3679(7) 0.109(4) Uani 1 1 d . U . . .
H6 H 0.544726 -0.240083 0.367761 0.131 Uiso 1 1 calc R . . . .
C45 C 0.4085(9) 0.2729(9) 0.3303(7) 0.138(6) Uani 1 1 d . U . . .
H45 H 0.405801 0.295897 0.298735 0.165 Uiso 1 1 calc R . . . .
C26 C 0.6586(8) 0.3126(9) 0.4404(6) 0.141(6) Uani 1 1 d . U . . .
H26 H 0.694693 0.317469 0.453802 0.169 Uiso 1 1 calc R . . . .
C17 C 0.6136(10) 0.4562(7) 0.4363(6) 0.135(6) Uani 1 1 d D U . . .
H17A H 0.582861 0.466648 0.433885 0.162 Uiso 1 1 calc R . . . .
H17B H 0.650958 0.491253 0.426733 0.162 Uiso 1 1 calc R . . . .
C37 C 0.3714(9) -0.0270(6) -0.0276(6) 0.126(6) Uani 1 1 d . U . . .
H37 H 0.399613 -0.019752 -0.058127 0.152 Uiso 1 1 calc R . . . .
C36 C 0.4875(9) 0.0787(8) 0.0109(6) 0.159(8) Uani 1 1 d . U . . .
H36A H 0.503890 0.120489 0.016571 0.239 Uiso 1 1 calc DGR . . . .
H36B H 0.478914 0.069076 -0.032549 0.239 Uiso 1 1 calc GR . . . .
H36C H 0.515437 0.067506 0.024835 0.239 Uiso 1 1 calc GR . . . .
C54 C 0.1793(9) -0.1888(9) 0.4798(9) 0.150(3) Uani 1 1 d . U . . .
H54 H 0.216036 -0.186174 0.482985 0.180 Uiso 1 1 calc R . . . .
C53 C 0.1743(9) -0.1413(10) 0.4611(10) 0.150(3) Uani 1 1 d . U . . .
C38 C 0.3101(10) -0.0690(7) -0.0309(8) 0.156(8) Uani 1 1 d . U . . .
H38 H 0.295270 -0.086005 -0.069766 0.187 Uiso 1 1 calc R . . . .
C39 C 0.2706(9) -0.0870(8) 0.0177(6) 0.185(11) Uani 1 1 d . U . . .
H39 H 0.233472 -0.120638 0.014525 0.222 Uiso 1 1 calc R . . . .
C46 C 0.3619(9) 0.2165(8) 0.3446(7) 0.131(6) Uani 1 1 d . U . . .
H46 H 0.326632 0.202370 0.322719 0.157 Uiso 1 1 calc R . . . .
C25 C 0.6490(10) 0.3658(9) 0.5283(8) 0.155(7) Uani 1 1 d D U . . .
H25A H 0.686459 0.367852 0.536841 0.186 Uiso 1 1 calc R . . . .
H25B H 0.623097 0.348200 0.563984 0.186 Uiso 1 1 calc R . . . .
C61 C 0.2647(8) 0.1035(9) 0.3939(8) 0.133(5) Uani 1 1 d . U . . .
H61 H 0.253065 0.130473 0.381964 0.159 Uiso 1 1 calc R . . . .
C55 C 0.1263(9) -0.2424(9) 0.4941(10) 0.152(3) Uani 1 1 d . U . . .
H55 H 0.126977 -0.274891 0.510970 0.182 Uiso 1 1 calc R . . . .
C58 C 0.0947(12) -0.0664(14) 0.415(2) 0.32(3) Uani 1 1 d . U . . .
H58A H 0.097137 -0.035286 0.441204 0.483 Uiso 1 1 d R . . . .
H58B H 0.055367 -0.099706 0.416924 0.483 Uiso 1 1 d R . . . .
H58C H 0.104337 -0.052716 0.372974 0.483 Uiso 1 1 d R . . . .
C56 C 0.0767(10) -0.2436(10) 0.4822(10) 0.153(3) Uani 1 1 d . U . . .
H56 H 0.040776 -0.278023 0.488841 0.183 Uiso 1 1 calc R . . . .
C52 C 0.1284(9) -0.1347(10) 0.4568(10) 0.151(3) Uani 1 1 d . U . . .
C57 C 0.0777(9) -0.1912(9) 0.4588(10) 0.153(3) Uani 1 1 d . U . . .
H57 H 0.042463 -0.195036 0.444127 0.183 Uiso 1 1 calc R . . . .
F8 F 0.5273(7) 0.0354(5) 0.6957(4) 0.169(5) Uani 1 1 d . . . . .
F9 F 0.6120(13) 0.0247(9) 0.6473(9) 0.39(2) Uani 1 1 d . . . . .
F10 F 0.6008(14) 0.0276(15) 0.7451(9) 0.383(18) Uani 1 1 d . . . . .
F11 F 0.5351(9) -0.0537(10) 0.6799(7) 0.281(11) Uani 1 1 d . . . . .
B3 B 0.5618(16) 0.0097(14) 0.7036(10) 0.169(12) Uani 1 1 d . . . . .
B6 B 0.5406(6) 0.3167(6) 0.1904(4) 0.114(8) Uani 0.495(18) 1 d D U . A 1
F19 F 0.5971(5) 0.3463(8) 0.2158(7) 0.137(8) Uani 0.495(18) 1 d DG U . A 1
F1A F 0.5291(10) 0.3570(8) 0.1601(7) 0.160(10) Uani 0.495(18) 1 d DG U . A 1
F1B F 0.5366(10) 0.2747(8) 0.1478(7) 0.174(10) Uani 0.495(18) 1 d DG U . A 1
F1C F 0.4996(5) 0.2890(9) 0.2379(6) 0.147(10) Uani 0.495(18) 1 d DG U . A 1
B4 B 0.6742(5) 0.2038(5) 0.5309(4) 0.127(9) Uani 0.505(18) 1 d D U . A 2
F12 F 0.6501(8) 0.1448(5) 0.5473(8) 0.160(8) Uani 0.505(18) 1 d DG U . A 2
F13 F 0.6586(9) 0.2077(8) 0.4696(4) 0.145(9) Uani 0.505(18) 1 d DG U . A 2
F14 F 0.6526(7) 0.2307(8) 0.5707(5) 0.110(6) Uani 0.505(18) 1 d DG U . A 2
F15 F 0.7354(5) 0.2322(8) 0.5358(9) 0.156(9) Uani 0.505(18) 1 d DG U . A 2
B7 B 0.8127(8) 0.1074(9) 0.1608(8) 0.31(2) Uani 0.5 1 d D U . . .
F1D F 0.8258(13) 0.1580(10) 0.1270(15) 0.301(17) Uani 0.5 1 d DG U . . .
F1E F 0.8362(12) 0.1233(15) 0.2207(10) 0.33(2) Uani 0.5 1 d DG U . . .
F1F F 0.7518(8) 0.0711(11) 0.1647(9) 0.231(12) Uani 0.5 1 d DG U . . .
F1G F 0.8371(11) 0.0774(13) 0.1309(14) 0.283(14) Uani 0.5 1 d DG U . . .
B5 B 0.6503(4) 0.2194(4) 0.0407(3) 0.221(10) Uani 1 1 d D U . . .
F16 F 0.6424(7) 0.1659(4) 0.0185(3) 0.226(7) Uani 1 1 d DG U . . .
F17 F 0.5974(5) 0.2196(8) 0.0361(7) 0.323(11) Uani 1 1 d DG U . . .
F18 F 0.6681(4) 0.2265(4) 0.1029(3) 0.167(4) Uani 1 1 d DG U . . .
F1H F 0.6933(6) 0.2654(4) 0.0053(4) 0.217(6) Uani 1 1 d DG U . . .


_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
Fe3 F1 2.048(7) . ?
Fe3 F1 2.048(7) 6 ?
Fe3 N3 2.202(11) . ?
Fe3 N3 2.202(11) 6 ?
Fe3 N1 2.104(12) 6 ?
Fe3 N1 2.104(12) . ?
Fe5 F1 1.922(8) . ?
Fe5 F1 1.921(8) 6 ?
Fe5 F2 1.932(5) 6 ?
Fe5 F2 1.932(5) . ?
Fe5 F3 1.898(8) 6 ?
Fe5 F3 1.898(8) . ?
Fe4 F2 2.089(8) 6 ?
Fe4 F3 2.112(6) 6 ?
Fe4 N11 2.123(12) 6 ?
Fe4 N12 2.136(9) 6 ?
Fe4 N14 2.189(15) . ?
Fe4 N15 2.109(15) . ?
Fe2 N4 1.962(13) . ?
Fe2 N6 1.960(12) . ?
Fe2 N10 1.981(11) . ?
Fe2 N5 1.932(14) . ?
Fe2 N9 1.951(13) . ?
Fe2 N8 1.935(10) . ?
N2 C2 1.439(19) . ?
N2 C1 1.441(17) . ?
N2 C8 1.542(19) . ?
N11 C31 1.314(16) . ?
N11 C32 1.436(15) . ?
N3 C9 1.366(16) . ?
N3 C10 1.270(16) . ?
N4 C21 1.351(16) . ?
N4 C13 1.336(18) . ?
N6 C16 1.356(19) . ?
N6 C15 1.251(18) . ?
N10 C28 1.425(19) . ?
N10 C27 1.27(2) . ?
N5 C14 1.347(18) . ?
N5 C48 1.362(19) . ?
N12 C33 1.253(16) . ?
N12 C34 1.413(16) . ?
N14 C59 1.277(19) . ?
N14 C50 1.275(19) . ?
N13 C33 1.368(15) . ?
N13 C35 1.385(17) . ?
N13 C36 1.513(19) . ?
N1 C3 1.314(18) . ?
N1 C1 1.423(15) . ?
N15 C51 1.32(2) . ?
N15 C53 1.44(2) . ?
N9 C26 1.49(2) . ?
N9 C25 1.453(19) . ?
N16 C51 1.45(3) . ?
N16 C58 1.58(3) . ?
N16 C52 1.30(3) . ?
N8 C19 1.47(2) . ?
N8 C20 1.24(2) . ?
N7 C24 1.34(3) . ?
N7 C18 1.44(3) . ?
N7 C17 1.50(2) . ?
C30 C31 1.39(2) . ?
C30 C29 1.517(19) . ?
C30 C42 1.392(18) . ?
C31 H31 0.9500 . ?
C63 H63 0.9500 . ?
C63 C9 1.345(17) . ?
C63 C62 1.418(19) . ?
C11 C10 1.378(17) . ?
C11 C62 1.388(19) . ?
C11 C12 1.39(2) . ?
C43 H43 0.9500 . ?
C43 C29 1.292(19) . ?
C43 C44 1.409(19) . ?
C29 C28 1.381(19) . ?
C44 H44 0.9500 . ?
C44 C27 1.33(2) . ?
C9 C1 1.360(18) . ?
C10 H10 0.9500 . ?
C21 C22 1.39(2) . ?
C21 C20 1.28(2) . ?
C3 C2 1.414(19) . ?
C3 C4 1.446(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.469(15) . ?
C33 C32 1.415(18) . ?
C62 H62 0.9500 . ?
C32 C41 1.319(19) . ?
C59 C60 1.40(2) . ?
C59 C51 1.51(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.421(19) . ?
C50 H50 0.9500 . ?
C50 C49 1.47(2) . ?
C28 H28 0.9500 . ?
C2 C7 1.35(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.41(2) . ?
C5 C6 1.31(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.384(19) . ?
C14 C15 1.50(2) . ?
C14 C45 1.37(2) . ?
C15 H15 0.9500 . ?
C34 C35 1.48(2) . ?
C34 C40 1.35(2) . ?
C4 H4 0.9500 . ?
C27 C26 1.48(2) . ?
C12 C23 1.42(2) . ?
C41 H41 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.50(2) . ?
C35 C37 1.358(17) . ?
C47 C49 1.41(2) . ?
C47 C48 1.40(2) . ?
C47 C46 1.407(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.30(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.41(2) . ?
C23 H23 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.46(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.40(3) . ?
C49 C61 1.28(2) . ?
C20 H20 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.34(2) . ?
C48 H48 0.9500 . ?
C6 H6 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.43(2) . ?
C26 H26 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.45(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C53 1.40(3) . ?
C54 C55 1.46(3) . ?
C53 C52 1.32(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.40(2) . ?
C39 H39 0.9500 . ?
C46 H46 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C61 H61 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.33(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9801 . ?
C58 H58C 0.9799 . ?
C56 H56 0.9500 . ?
C56 C57 1.48(3) . ?
C52 C57 1.44(3) . ?
C57 H57 0.9500 . ?
F8 B3 1.40(4) . ?
F9 B3 1.71(5) . ?
F10 B3 1.28(3) . ?
F11 B3 1.56(4) . ?
B6 F19 1.4191 . ?
B6 F1A 1.4182 . ?
B6 F1B 1.4188 . ?
B6 F1C 1.4183 . ?
B4 F12 1.4184 . ?
B4 F13 1.4180 . ?
B4 F14 1.4192 . ?
B4 F15 1.4185 . ?
B7 F1D 1.4191 . ?
B7 F1E 1.4186 . ?
B7 F1F 1.4182 . ?
B7 F1G 1.4190 . ?
B5 F16 1.4185 . ?
B5 F17 1.4186 . ?
B5 F18 1.4191 . ?
B5 F1H 1.4185 . ?

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
F1 Fe3 F1 73.6(4) . 6 ?
F1 Fe3 N3 86.4(4) 6 6 ?
F1 Fe3 N3 86.4(4) . . ?
F1 Fe3 N3 90.9(4) . 6 ?
F1 Fe3 N3 90.9(4) 6 . ?
F1 Fe3 N1 93.0(4) . 6 ?
F1 Fe3 N1 158.3(3) . . ?
F1 Fe3 N1 93.0(4) 6 . ?
F1 Fe3 N1 158.3(3) 6 6 ?
N3 Fe3 N3 176.5(7) 6 . ?
N1 Fe3 N3 105.5(5) 6 . ?
N1 Fe3 N3 76.7(4) 6 6 ?
N1 Fe3 N3 76.7(4) . . ?
N1 Fe3 N3 105.5(5) . 6 ?
N1 Fe3 N1 104.4(7) 6 . ?
F1 Fe5 F1 79.4(4) 6 . ?
F1 Fe5 F2 93.8(3) 6 . ?
F1 Fe5 F2 91.2(3) 6 6 ?
F1 Fe5 F2 93.8(3) . 6 ?
F1 Fe5 F2 91.2(3) . . ?
F2 Fe5 F2 173.5(5) . 6 ?
F3 Fe5 F1 94.2(3) 6 6 ?
F3 Fe5 F1 172.4(3) 6 . ?
F3 Fe5 F1 172.4(3) . 6 ?
F3 Fe5 F1 94.2(3) . . ?
F3 Fe5 F2 82.2(3) 6 6 ?
F3 Fe5 F2 82.2(3) . . ?
F3 Fe5 F2 93.3(3) . 6 ?
F3 Fe5 F2 93.3(3) 6 . ?
F3 Fe5 F3 92.5(5) 6 . ?
F2 Fe4 F3 73.7(3) 6 6 ?
F2 Fe4 N11 89.8(4) 6 6 ?
F2 Fe4 N12 91.5(4) 6 6 ?
F2 Fe4 N14 86.5(4) 6 . ?
F2 Fe4 N15 158.4(4) 6 . ?
F3 Fe4 N11 86.7(3) 6 6 ?
F3 Fe4 N12 155.7(4) 6 6 ?
F3 Fe4 N14 91.6(4) 6 . ?
N11 Fe4 N12 73.8(4) 6 6 ?
N11 Fe4 N14 176.3(4) 6 . ?
N12 Fe4 N14 106.9(5) 6 . ?
N15 Fe4 F3 92.4(4) . 6 ?
N15 Fe4 N11 106.1(5) . 6 ?
N15 Fe4 N12 106.7(5) . 6 ?
N15 Fe4 N14 77.3(5) . . ?
N4 Fe2 N10 95.2(5) . . ?
N6 Fe2 N4 173.4(6) . . ?
N6 Fe2 N10 86.0(5) . . ?
N5 Fe2 N4 93.4(6) . . ?
N5 Fe2 N6 80.0(6) . . ?
N5 Fe2 N10 93.0(5) . . ?
N5 Fe2 N9 173.0(4) . . ?
N5 Fe2 N8 91.4(6) . . ?
N9 Fe2 N4 91.7(5) . . ?
N9 Fe2 N6 94.9(5) . . ?
N9 Fe2 N10 81.8(5) . . ?
N8 Fe2 N4 79.1(5) . . ?
N8 Fe2 N6 100.1(5) . . ?
N8 Fe2 N10 172.9(6) . . ?
N8 Fe2 N9 94.2(6) . . ?
Fe5 F1 Fe3 103.5(3) . . ?
Fe5 F2 Fe4 101.9(3) . 6 ?
Fe5 F3 Fe4 102.2(3) . 6 ?
C2 N2 C1 112.3(10) . . ?
C2 N2 C8 123.6(14) . . ?
C1 N2 C8 123.7(13) . . ?
C31 N11 Fe4 124.3(8) . 6 ?
C31 N11 C32 117.9(11) . . ?
C32 N11 Fe4 117.8(8) . 6 ?
C9 N3 Fe3 114.8(9) . . ?
C10 N3 Fe3 125.3(9) . . ?
C10 N3 C9 119.1(11) . . ?
C21 N4 Fe2 112.2(11) . . ?
C13 N4 Fe2 130.9(9) . . ?
C13 N4 C21 116.6(12) . . ?
C16 N6 Fe2 123.6(12) . . ?
C15 N6 Fe2 116.1(12) . . ?
C15 N6 C16 119.5(15) . . ?
C28 N10 Fe2 125.6(11) . . ?
C27 N10 Fe2 115.9(10) . . ?
C27 N10 C28 118.0(13) . . ?
C14 N5 Fe2 118.1(12) . . ?
C14 N5 C48 113.9(14) . . ?
C48 N5 Fe2 128.1(10) . . ?
C33 N12 Fe4 117.4(8) . 6 ?
C33 N12 C34 111.5(11) . . ?
C34 N12 Fe4 131.2(10) . 6 ?
C59 N14 Fe4 116.5(12) . . ?
C50 N14 Fe4 123.3(10) . . ?
C50 N14 C59 119.6(16) . . ?
C33 N13 C35 110.6(11) . . ?
C33 N13 C36 123.6(11) . . ?
C35 N13 C36 125.7(10) . . ?
C3 N1 Fe3 138.5(8) . . ?
C3 N1 C1 109.5(11) . . ?
C1 N1 Fe3 111.6(9) . . ?
C51 N15 Fe4 112.2(12) . . ?
C51 N15 C53 104.0(17) . . ?
C53 N15 Fe4 143.8(14) . . ?
C26 N9 Fe2 113.5(9) . . ?
C25 N9 Fe2 130.1(13) . . ?
C25 N9 C26 114.3(14) . . ?
C51 N16 C58 131.4(19) . . ?
C52 N16 C51 102.8(19) . . ?
C52 N16 C58 126(2) . . ?
C19 N8 Fe2 119.5(11) . . ?
C20 N8 Fe2 113.0(12) . . ?
C20 N8 C19 127.3(13) . . ?
C24 N7 C18 124.3(18) . . ?
C24 N7 C17 119.0(19) . . ?
C18 N7 C17 116.3(19) . . ?
C31 C30 C29 124.2(12) . . ?
C31 C30 C42 112.6(13) . . ?
C42 C30 C29 122.2(15) . . ?
N11 C31 C30 125.7(12) . . ?
N11 C31 H31 117.1 . . ?
C30 C31 H31 117.1 . . ?
C9 C63 H63 122.1 . . ?
C9 C63 C62 115.7(12) . . ?
C62 C63 H63 122.1 . . ?
C10 C11 C62 111.2(14) . . ?
C10 C11 C12 128.0(12) . . ?
C62 C11 C12 120.7(10) . . ?
C29 C43 H43 120.3 . . ?
C29 C43 C44 119.4(13) . . ?
C44 C43 H43 120.3 . . ?
C43 C29 C30 124.0(13) . . ?
C43 C29 C28 124.7(13) . . ?
C28 C29 C30 111.0(13) . . ?
C43 C44 H44 122.6 . . ?
C27 C44 C43 114.8(14) . . ?
C27 C44 H44 122.6 . . ?
C63 C9 N3 121.5(13) . . ?
C63 C9 C1 125.2(12) . . ?
C1 C9 N3 113.2(11) . . ?
N3 C10 C11 128.0(12) . . ?
N3 C10 H10 116.0 . . ?
C11 C10 H10 116.0 . . ?
N4 C21 C22 117.7(15) . . ?
C20 C21 N4 113.2(15) . . ?
C20 C21 C22 128.7(16) . . ?
N1 C3 C2 115.2(12) . . ?
N1 C3 C4 134.5(12) . . ?
C2 C3 C4 110.3(14) . . ?
N6 C16 H16A 106.3 . . ?
N6 C16 H16B 106.3 . . ?
N6 C16 C17 124.2(16) . . ?
H16A C16 H16B 106.4 . . ?
C17 C16 H16A 106.3 . . ?
C17 C16 H16B 106.3 . . ?
N12 C33 N13 109.9(11) . . ?
N12 C33 C32 122.1(10) . . ?
N13 C33 C32 127.6(13) . . ?
C63 C62 H62 117.9 . . ?
C11 C62 C63 124.3(11) . . ?
C11 C62 H62 117.9 . . ?
C33 C32 N11 108.5(12) . . ?
C41 C32 N11 121.7(11) . . ?
C41 C32 C33 129.8(11) . . ?
N14 C59 C60 125.9(18) . . ?
N14 C59 C51 111.7(16) . . ?
C60 C59 C51 122.3(17) . . ?
C30 C42 H42 117.8 . . ?
C30 C42 C41 124.3(16) . . ?
C41 C42 H42 117.8 . . ?
N14 C50 H50 118.5 . . ?
N14 C50 C49 123.1(13) . . ?
C49 C50 H50 118.5 . . ?
N10 C28 H28 122.7 . . ?
C29 C28 N10 114.6(15) . . ?
C29 C28 H28 122.7 . . ?
C3 C2 N2 100.1(12) . . ?
C7 C2 N2 126.9(14) . . ?
C7 C2 C3 132.3(15) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C6 C5 C4 124.3(16) . . ?
N4 C13 H13 116.1 . . ?
N4 C13 C12 127.9(12) . . ?
C12 C13 H13 116.1 . . ?
N5 C14 C15 108.7(15) . . ?
N5 C14 C45 126.4(17) . . ?
C45 C14 C15 124.8(15) . . ?
N6 C15 C14 117.0(15) . . ?
N6 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
N12 C34 C35 104.5(13) . . ?
C40 C34 N12 140.4(13) . . ?
C40 C34 C35 113.2(12) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(13) . . ?
C5 C4 H4 120.8 . . ?
N10 C27 C44 128.1(15) . . ?
N10 C27 C26 118.8(15) . . ?
C44 C27 C26 112.4(17) . . ?
C11 C12 C23 127.7(13) . . ?
C13 C12 C11 118.4(11) . . ?
C13 C12 C23 112.5(14) . . ?
N1 C1 N2 102.8(11) . . ?
C9 C1 N2 134.4(10) . . ?
C9 C1 N1 122.6(12) . . ?
C32 C41 C42 116.3(12) . . ?
C32 C41 H41 121.8 . . ?
C42 C41 H41 121.8 . . ?
N7 C24 H24A 105.9 . . ?
N7 C24 H24B 105.9 . . ?
N7 C24 C25 126(2) . . ?
H24A C24 H24B 106.3 . . ?
C25 C24 H24A 105.9 . . ?
C25 C24 H24B 105.9 . . ?
N13 C35 C34 102.9(10) . . ?
C37 C35 N13 126.7(15) . . ?
C37 C35 C34 130.2(16) . . ?
C48 C47 C49 127.2(13) . . ?
C48 C47 C46 112.4(15) . . ?
C46 C47 C49 120.4(15) . . ?
C21 C22 H22 117.9 . . ?
C23 C22 C21 124.2(15) . . ?
C23 C22 H22 117.9 . . ?
C2 C7 H7 124.1 . . ?
C2 C7 C6 111.9(15) . . ?
C6 C7 H7 124.1 . . ?
C12 C23 H23 120.1 . . ?
C22 C23 C12 119.8(13) . . ?
C22 C23 H23 120.1 . . ?
N8 C19 H19A 106.8 . . ?
N8 C19 H19B 106.8 . . ?
H19A C19 H19B 106.6 . . ?
C18 C19 N8 122.1(18) . . ?
C18 C19 H19A 106.8 . . ?
C18 C19 H19B 106.8 . . ?
C59 C60 H60 125.1 . . ?
C61 C60 C59 109.7(18) . . ?
C61 C60 H60 125.1 . . ?
C47 C49 C50 117.1(14) . . ?
C61 C49 C50 111.9(16) . . ?
C61 C49 C47 131.0(17) . . ?
N15 C51 N16 111.0(18) . . ?
N15 C51 C59 121.7(17) . . ?
N16 C51 C59 126.7(18) . . ?
N8 C20 C21 122.5(16) . . ?
N8 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
N7 C18 C19 109.9(16) . . ?
N7 C18 H18A 109.7 . . ?
N7 C18 H18B 109.7 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C34 C40 H40 118.1 . . ?
C39 C40 C34 123.8(15) . . ?
C39 C40 H40 118.1 . . ?
N5 C48 C47 128.6(13) . . ?
N5 C48 H48 115.7 . . ?
C47 C48 H48 115.7 . . ?
C5 C6 C7 121.3(15) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C14 C45 H45 122.2 . . ?
C14 C45 C46 115.6(17) . . ?
C46 C45 H45 122.2 . . ?
N9 C26 H26 126.4 . . ?
C27 C26 N9 107.3(15) . . ?
C27 C26 H26 126.4 . . ?
N7 C17 H17A 109.2 . . ?
N7 C17 H17B 109.2 . . ?
C16 C17 N7 111.9(14) . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C35 C37 H37 126.5 . . ?
C35 C37 C38 107.0(15) . . ?
C38 C37 H37 126.5 . . ?
N13 C36 H36A 109.5 . . ?
N13 C36 H36B 109.5 . . ?
N13 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C53 C54 H54 121.1 . . ?
C53 C54 C55 118(2) . . ?
C55 C54 H54 121.1 . . ?
C54 C53 N15 121(2) . . ?
C52 C53 N15 107.1(19) . . ?
C52 C53 C54 131(2) . . ?
C37 C38 H38 116.9 . . ?
C39 C38 C37 126.3(15) . . ?
C39 C38 H38 116.9 . . ?
C40 C39 C38 117.7(16) . . ?
C40 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?
C47 C46 C45 123.0(17) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
N9 C25 C24 104.0(13) . . ?
N9 C25 H25A 110.9 . . ?
N9 C25 H25B 110.9 . . ?
C24 C25 H25A 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 109.0 . . ?
C60 C61 H61 115.3 . . ?
C49 C61 C60 129.4(19) . . ?
C49 C61 H61 115.3 . . ?
C54 C55 H55 121.8 . . ?
C56 C55 C54 116(2) . . ?
C56 C55 H55 121.8 . . ?
N16 C58 H58A 110.7 . . ?
N16 C58 H58B 110.8 . . ?
N16 C58 H58C 106.9 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 120(2) . . ?
C57 C56 H56 120.1 . . ?
N16 C52 C53 113(2) . . ?
N16 C52 C57 136(2) . . ?
C53 C52 C57 108(2) . . ?
C56 C57 H57 117.7 . . ?
C52 C57 C56 125(2) . . ?
C52 C57 H57 117.7 . . ?
F8 B3 F9 115.1(18) . . ?
F8 B3 F11 116(2) . . ?
F10 B3 F8 121(3) . . ?
F10 B3 F9 91(3) . . ?
F10 B3 F11 119(3) . . ?
F11 B3 F9 83.9(19) . . ?
F1A B6 F19 109.5 . . ?
F1A B6 F1B 109.5 . . ?
F1A B6 F1C 109.5 . . ?
F1B B6 F19 109.4 . . ?
F1C B6 F19 109.4 . . ?
F1C B6 F1B 109.5 . . ?
F12 B4 F14 109.5 . . ?
F12 B4 F15 109.5 . . ?
F13 B4 F12 109.4 . . ?
F13 B4 F14 109.5 . . ?
F13 B4 F15 109.5 . . ?
F15 B4 F14 109.4 . . ?
F1E B7 F1D 109.5 . . ?
F1E B7 F1G 109.4 . . ?
F1F B7 F1D 109.5 . . ?
F1F B7 F1E 109.5 . . ?
F1F B7 F1G 109.5 . . ?
F1G B7 F1D 109.5 . . ?
F16 B5 F17 109.5 . . ?
F16 B5 F18 109.5 . . ?
F16 B5 F1H 109.5 . . ?
F17 B5 F18 109.5 . . ?
F1H B5 F17 109.4 . . ?
F1H B5 F18 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
Fe3 N3 C9 C63 -170.6(11) . . . . ?
Fe3 N3 C9 C1 12.4(16) . . . . ?
Fe3 N3 C10 C11 170.3(11) . . . . ?
Fe3 N1 C3 C2 -172.8(11) . . . . ?
Fe3 N1 C3 C4 8(3) . . . . ?
Fe3 N1 C1 N2 176.6(8) . . . . ?
Fe3 N1 C1 C9 1.8(17) . . . . ?
Fe4 N11 C31 C30 173.3(11) 6 . . . ?
Fe4 N11 C32 C33 8.2(14) 6 . . . ?
Fe4 N11 C32 C41 -171.0(10) 6 . . . ?
Fe4 N12 C33 N13 174.3(8) 6 . . . ?
Fe4 N12 C33 C32 1.4(19) 6 . . . ?
Fe4 N12 C34 C35 -170.9(10) 6 . . . ?
Fe4 N12 C34 C40 -9(4) 6 . . . ?
Fe4 N14 C59 C60 -166.2(14) . . . . ?
Fe4 N14 C59 C51 9.0(16) . . . . ?
Fe4 N14 C50 C49 168.9(9) . . . . ?
Fe4 N15 C51 N16 173.5(14) . . . . ?
Fe4 N15 C51 C59 2(2) . . . . ?
Fe4 N15 C53 C54 9(3) . . . . ?
Fe4 N15 C53 C52 179.6(15) . . . . ?
Fe2 N4 C21 C22 173.9(12) . . . . ?
Fe2 N4 C21 C20 1.3(19) . . . . ?
Fe2 N4 C13 C12 177.0(12) . . . . ?
Fe2 N6 C16 C17 -78(2) . . . . ?
Fe2 N6 C15 C14 -4.0(15) . . . . ?
Fe2 N10 C28 C29 -177.1(9) . . . . ?
Fe2 N10 C27 C44 174.1(14) . . . . ?
Fe2 N10 C27 C26 4(2) . . . . ?
Fe2 N5 C14 C15 -2.7(14) . . . . ?
Fe2 N5 C14 C45 174.4(12) . . . . ?
Fe2 N5 C48 C47 -177.7(10) . . . . ?
Fe2 N9 C26 C27 17.9(16) . . . . ?
Fe2 N9 C25 C24 -81(2) . . . . ?
Fe2 N8 C19 C18 -85.8(18) . . . . ?
Fe2 N8 C20 C21 -3(3) . . . . ?
F1 Fe5 F3 Fe4 90.9(3) . . . 6 ?
F2 Fe5 F3 Fe4 0.2(4) . . . 6 ?
F2 Fe5 F3 Fe4 -175.1(4) 6 . . 6 ?
F3 Fe5 F3 Fe4 -92.7(4) 6 . . 6 ?
N2 C2 C7 C6 179.3(14) . . . . ?
N11 C32 C41 C42 1(2) . . . . ?
N3 C9 C1 N2 177.5(14) . . . . ?
N3 C9 C1 N1 -9.7(19) . . . . ?
N4 C21 C22 C23 13(3) . . . . ?
N4 C21 C20 N8 1(3) . . . . ?
N4 C13 C12 C11 171.5(15) . . . . ?
N4 C13 C12 C23 4(2) . . . . ?
N6 C16 C17 N7 60(3) . . . . ?
N10 C27 C26 N9 -14(2) . . . . ?
N5 C14 C15 N6 4.3(16) . . . . ?
N5 C14 C45 C46 5(2) . . . . ?
N12 C33 C32 N11 -6.2(19) . . . . ?
N12 C33 C32 C41 172.9(15) . . . . ?
N12 C34 C35 N13 -7.3(17) . . . . ?
N12 C34 C35 C37 177.2(17) . . . . ?
N12 C34 C40 C39 -169(2) . . . . ?
N14 C59 C60 C61 -7(2) . . . . ?
N14 C59 C51 N15 -7(2) . . . . ?
N14 C59 C51 N16 -177.9(19) . . . . ?
N14 C50 C49 C47 -179.3(12) . . . . ?
N14 C50 C49 C61 1(2) . . . . ?
N13 C33 C32 N11 -177.8(12) . . . . ?
N13 C33 C32 C41 1(2) . . . . ?
N13 C35 C37 C38 -174.7(17) . . . . ?
N1 C3 C2 N2 -1.3(18) . . . . ?
N1 C3 C2 C7 -172.3(18) . . . . ?
N1 C3 C4 C5 176.1(18) . . . . ?
N15 C53 C52 N16 11(3) . . . . ?
N15 C53 C52 C57 174.5(17) . . . . ?
N16 C52 C57 C56 176(3) . . . . ?
N8 C19 C18 N7 59(2) . . . . ?
N7 C24 C25 N9 59(3) . . . . ?
C30 C29 C28 N10 -179.0(12) . . . . ?
C30 C42 C41 C32 -12(2) . . . . ?
C31 N11 C32 C33 -175.2(12) . . . . ?
C31 N11 C32 C41 5.6(19) . . . . ?
C31 C30 C29 C43 148.1(16) . . . . ?
C31 C30 C29 C28 -26.4(18) . . . . ?
C31 C30 C42 C41 14(2) . . . . ?
C63 C9 C1 N2 1(3) . . . . ?
C63 C9 C1 N1 173.4(13) . . . . ?
C11 C12 C23 C22 -169.9(16) . . . . ?
C43 C29 C28 N10 7(2) . . . . ?
C43 C44 C27 N10 2(3) . . . . ?
C43 C44 C27 C26 172.2(15) . . . . ?
C29 C30 C31 N11 -175.1(13) . . . . ?
C29 C30 C42 C41 -176.9(13) . . . . ?
C29 C43 C44 C27 -2(2) . . . . ?
C44 C43 C29 C30 -176.3(13) . . . . ?
C44 C43 C29 C28 -3(2) . . . . ?
C44 C27 C26 N9 174.3(13) . . . . ?
C9 N3 C10 C11 1(2) . . . . ?
C9 C63 C62 C11 4(2) . . . . ?
C10 N3 C9 C63 0(2) . . . . ?
C10 N3 C9 C1 -177.3(14) . . . . ?
C10 C11 C62 C63 -3(2) . . . . ?
C10 C11 C12 C13 -18(2) . . . . ?
C10 C11 C12 C23 147.0(15) . . . . ?
C21 N4 C13 C12 4(2) . . . . ?
C21 C22 C23 C12 -4(3) . . . . ?
C3 N1 C1 N2 2.1(15) . . . . ?
C3 N1 C1 C9 -172.7(14) . . . . ?
C3 C2 C7 C6 -12(3) . . . . ?
C16 N6 C15 C14 -174.7(12) . . . . ?
C33 N12 C34 C35 7.3(18) . . . . ?
C33 N12 C34 C40 169(3) . . . . ?
C33 N13 C35 C34 5.3(17) . . . . ?
C33 N13 C35 C37 -179.0(17) . . . . ?
C33 C32 C41 C42 -177.6(15) . . . . ?
C62 C63 C9 N3 -2(2) . . . . ?
C62 C63 C9 C1 174.7(14) . . . . ?
C62 C11 C10 N3 1(2) . . . . ?
C62 C11 C12 C13 157.4(14) . . . . ?
C62 C11 C12 C23 -37(2) . . . . ?
C32 N11 C31 C30 -3(2) . . . . ?
C59 N14 C50 C49 -2(2) . . . . ?
C59 C60 C61 C49 6(3) . . . . ?
C42 C30 C31 N11 -6(2) . . . . ?
C42 C30 C29 C43 -20(2) . . . . ?
C42 C30 C29 C28 165.6(14) . . . . ?
C50 N14 C59 C60 6(2) . . . . ?
C50 N14 C59 C51 -179.2(13) . . . . ?
C50 C49 C61 C60 -4(3) . . . . ?
C28 N10 C27 C44 2(3) . . . . ?
C28 N10 C27 C26 -167.5(15) . . . . ?
C2 N2 C1 N1 -3.0(14) . . . . ?
C2 N2 C1 C9 170.9(15) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C2 C7 C6 C5 13(2) . . . . ?
C13 N4 C21 C22 -12(2) . . . . ?
C13 N4 C21 C20 175.4(17) . . . . ?
C13 C12 C23 C22 -4(2) . . . . ?
C14 N5 C48 C47 1(2) . . . . ?
C14 C45 C46 C47 -2(3) . . . . ?
C15 N6 C16 C17 92(2) . . . . ?
C15 C14 C45 C46 -178.2(14) . . . . ?
C34 N12 C33 N13 -4.2(17) . . . . ?
C34 N12 C33 C32 -177.1(14) . . . . ?
C34 C35 C37 C38 0(3) . . . . ?
C34 C40 C39 C38 -3(4) . . . . ?
C4 C3 C2 N2 177.9(12) . . . . ?
C4 C3 C2 C7 7(3) . . . . ?
C4 C5 C6 C7 -12(3) . . . . ?
C27 N10 C28 C29 -6(2) . . . . ?
C12 C11 C10 N3 176.8(16) . . . . ?
C12 C11 C62 C63 -179.6(14) . . . . ?
C1 N2 C2 C3 2.6(15) . . . . ?
C1 N2 C2 C7 174.3(15) . . . . ?
C1 N1 C3 C2 -0.5(19) . . . . ?
C1 N1 C3 C4 -179.5(17) . . . . ?
C24 N7 C18 C19 -100(2) . . . . ?
C24 N7 C17 C16 64(2) . . . . ?
C35 N13 C33 N12 -1.0(17) . . . . ?
C35 N13 C33 C32 171.4(14) . . . . ?
C35 C34 C40 C39 -8(3) . . . . ?
C35 C37 C38 C39 -12(3) . . . . ?
C47 C49 C61 C60 177.1(16) . . . . ?
C22 C21 C20 N8 -170.4(19) . . . . ?
C19 N8 C20 C21 -178.5(19) . . . . ?
C60 C59 C51 N15 168.0(17) . . . . ?
C60 C59 C51 N16 -3(3) . . . . ?
C49 C47 C48 N5 177.6(14) . . . . ?
C49 C47 C46 C45 -177.2(16) . . . . ?
C51 N15 C53 C54 -174.5(19) . . . . ?
C51 N15 C53 C52 -3(2) . . . . ?
C51 N16 C52 C53 -13(3) . . . . ?
C51 N16 C52 C57 -170(2) . . . . ?
C51 C59 C60 C61 178.4(15) . . . . ?
C20 N8 C19 C18 89(3) . . . . ?
C20 C21 C22 C23 -176(2) . . . . ?
C18 N7 C24 C25 61(3) . . . . ?
C18 N7 C17 C16 -108(2) . . . . ?
C8 N2 C2 C3 -170.3(15) . . . . ?
C8 N2 C2 C7 1(2) . . . . ?
C8 N2 C1 N1 169.9(14) . . . . ?
C8 N2 C1 C9 -16(2) . . . . ?
C40 C34 C35 N13 -174.9(15) . . . . ?
C40 C34 C35 C37 10(3) . . . . ?
C48 N5 C14 C15 178.4(11) . . . . ?
C48 N5 C14 C45 -5(2) . . . . ?
C48 C47 C49 C50 -25.8(19) . . . . ?
C48 C47 C49 C61 153.4(17) . . . . ?
C48 C47 C46 C45 0(2) . . . . ?
C6 C5 C4 C3 6(3) . . . . ?
C45 C14 C15 N6 -172.8(14) . . . . ?
C26 N9 C25 C24 116.7(18) . . . . ?
C17 N7 C24 C25 -111(2) . . . . ?
C17 N7 C18 C19 72(2) . . . . ?
C37 C38 C39 C40 15(4) . . . . ?
C36 N13 C33 N12 175.7(15) . . . . ?
C36 N13 C33 C32 -12(2) . . . . ?
C36 N13 C35 C34 -171.3(16) . . . . ?
C36 N13 C35 C37 4(3) . . . . ?
C54 C53 C52 N16 -179(2) . . . . ?
C54 C53 C52 C57 -16(4) . . . . ?
C54 C55 C56 C57 -3(3) . . . . ?
C53 N15 C51 N16 -5(2) . . . . ?
C53 N15 C51 C59 -176.4(16) . . . . ?
C53 C54 C55 C56 7(3) . . . . ?
C53 C52 C57 C56 19(3) . . . . ?
C46 C47 C49 C50 150.4(14) . . . . ?
C46 C47 C49 C61 -30(2) . . . . ?
C46 C47 C48 N5 1.1(19) . . . . ?
C25 N9 C26 C27 -176.6(15) . . . . ?
C55 C54 C53 N15 172.7(18) . . . . ?
C55 C54 C53 C52 4(4) . . . . ?
C55 C56 C57 C52 -11(3) . . . . ?
C58 N16 C51 N15 -171(3) . . . . ?
C58 N16 C51 C59 0(4) . . . . ?
C58 N16 C52 C53 169(3) . . . . ?
C58 N16 C52 C57 12(5) . . . . ?
C52 N16 C51 N15 11(3) . . . . ?
C52 N16 C51 C59 -177.7(18) . . . . ?

_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
- B-factor correction
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51397
2 0.48603

_exptl_crystal_preparation       'Magnetic properties'
