# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3_tpb_80K
_database_code_depnum_ccdc_archive 'CCDC 2144030'
loop_
_audit_author_name
_audit_author_address
'Wei-Wei Wu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_3_tpb_80K           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by 10.08
RESPONSE: The refinement was completed with no allowance for these H atoms.
;
# end Validation Reply Form

_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 B2 Fe N6, 2(O)'
_chemical_formula_sum            'C28 H28 B2 Fe N6 O2'
_chemical_formula_weight         558.03
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           22
_space_group_name_H-M_alt        'F 2 2 2'
_space_group_name_Hall           'F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.7010(7)
_cell_length_b                   15.5677(9)
_cell_length_c                   18.8482(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3139.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5539
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      28.234
_cell_measurement_theta_min      2.550
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.8642.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10371
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         3.808
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1798
_reflns_number_total             1971
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1971
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.100
_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)+(0.0801P)²+2.0679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.69(4)
 0.31(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) = Uanis(O2)
4. Others
 Fixed Sof: O2(0.25) O1(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C2(H2), C8(H8)
;
_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 0.000000 0.500000 0.000000 0.0278(3) Uani 1 4 d S T P . .
N1 N 0.000000 0.6309(2) 0.000000 0.0402(8) Uani 1 2 d S T P . .
N2 N 0.1416(3) 0.4925(3) 0.07920(13) 0.0360(7) Uani 1 1 d . . . . .
C1 C 0.000000 0.7050(3) 0.000000 0.0370(8) Uani 1 2 d S T P . .
C6 C 0.2357(5) 0.5487(3) 0.0816(2) 0.0543(11) Uani 1 1 d . . . . .
H6 H 0.233510 0.597321 0.051206 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3355(6) 0.5386(4) 0.1265(4) 0.0829(19) Uani 1 1 d . . . . .
H5 H 0.402637 0.578494 0.125304 0.099 Uiso 1 1 calc R U . . .
C4 C 0.3386(5) 0.4699(3) 0.1737(3) 0.0639(14) Uani 1 1 d . . . . .
H4 H 0.403978 0.465051 0.207559 0.077 Uiso 1 1 calc R U . . .
C3 C 0.2456(3) 0.4094(2) 0.17059(18) 0.0379(8) Uani 1 1 d . . . . .
C2 C 0.1482(4) 0.4243(2) 0.12354(17) 0.0371(8) Uani 1 1 d . . . . .
H2 H 0.081670 0.383904 0.122416 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2486(3) 0.3286(2) 0.21309(18) 0.0370(7) Uani 1 1 d . . . . .
C8 C 0.250000 0.250000 0.1766(3) 0.0398(11) Uani 1 2 d S T P . .
H8 H 0.250002 0.249999 0.126228 0.048 Uiso 1 2 calc R U P . .
B1 B 0.000000 0.8055(5) 0.000000 0.100(4) Uani 1 2 d S TU P . .
O2 O 0.408(3) 0.672(2) 0.2807(17) 0.145(8) Uani 0.25 1 d . U P A -2
O1 O 0.186(2) 0.7800(19) 0.2782(13) 0.145(8) Uani 0.25 1 d . U P B -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
Fe1 N1 2.038(4) 2_565 ?
Fe1 N1 2.038(4) . ?
Fe1 N2 2.130(3) 2_565 ?
Fe1 N2 2.130(3) 4_565 ?
Fe1 N2 2.130(3) 3 ?
Fe1 N2 2.130(3) . ?
N1 C1 1.153(6) . ?
N2 C6 1.335(6) . ?
N2 C2 1.352(5) . ?
C1 B1 1.564(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.371(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.371(6) . ?
C3 C2 1.388(5) . ?
C3 C7 1.492(5) . ?
C2 H2 0.9500 . ?
C7 C7 1.392(7) 11 ?
C7 C8 1.404(4) . ?
C8 H8 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
N1 Fe1 N1 180.0 2_565 . ?
N1 Fe1 N2 86.84(12) . 2_565 ?
N1 Fe1 N2 86.84(12) . 4_565 ?
N1 Fe1 N2 93.16(12) . 3 ?
N1 Fe1 N2 93.16(12) 2_565 4_565 ?
N1 Fe1 N2 86.84(12) 2_565 3 ?
N1 Fe1 N2 86.84(12) 2_565 . ?
N1 Fe1 N2 93.16(12) 2_565 2_565 ?
N1 Fe1 N2 93.16(12) . . ?
N2 Fe1 N2 173.7(2) 4_565 2_565 ?
N2 Fe1 N2 89.33(14) 3 2_565 ?
N2 Fe1 N2 89.33(14) 4_565 . ?
N2 Fe1 N2 91.02(14) 3 4_565 ?
N2 Fe1 N2 173.7(2) 3 . ?
N2 Fe1 N2 91.02(14) 2_565 . ?
C1 N1 Fe1 180.0 . . ?
C6 N2 Fe1 121.6(3) . . ?
C6 N2 C2 117.0(3) . . ?
C2 N2 Fe1 120.9(3) . . ?
N1 C1 B1 180.0 . . ?
N2 C6 H6 118.9 . . ?
N2 C6 C5 122.2(4) . . ?
C5 C6 H6 118.9 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.6 . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 C7 122.7(4) . . ?
C2 C3 C7 120.0(3) . . ?
N2 C2 C3 124.4(3) . . ?
N2 C2 H2 117.8 . . ?
C3 C2 H2 117.8 . . ?
C7 C7 C3 122.50(19) 11 . ?
C7 C7 C8 119.3(2) 11 . ?
C8 C7 C3 118.2(3) . . ?
C7 C8 C7 121.4(4) 14 . ?
C7 C8 H8 119.3 14 . ?
C7 C8 H8 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C6 C5 -171.7(5) . . . . ?
Fe1 N2 C2 C3 171.9(3) . . . . ?
N2 C6 C5 C4 -2.8(10) . . . . ?
C6 N2 C2 C3 -0.1(5) . . . . ?
C6 C5 C4 C3 5.1(10) . . . . ?
C5 C4 C3 C2 -4.9(8) . . . . ?
C5 C4 C3 C7 172.8(5) . . . . ?
C4 C3 C2 N2 2.5(6) . . . . ?
C4 C3 C7 C7 60.5(7) . . . 11 ?
C4 C3 C7 C8 -118.8(4) . . . . ?
C3 C7 C8 C7 -179.3(4) . . . 14 ?
C2 N2 C6 C5 0.3(7) . . . . ?
C2 C3 C7 C7 -121.9(5) . . . 11 ?
C2 C3 C7 C8 58.8(4) . . . . ?
C7 C3 C2 N2 -175.2(3) . . . . ?
C7 C7 C8 C7 1.4(3) 11 . . 14 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.69(4)
2 0.31(4)

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

data_4_tpbs_298K
_database_code_depnum_ccdc_archive 'CCDC 2144032'
loop_
_audit_author_name
_audit_author_address
'Weiweiwu Weiweiwu'
; School of Chemistry,Sun Yat Sen University
China
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_audit_creation_date             2022-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 B20 Fe N6'
_chemical_formula_sum            'C39 H34 B30 Fe N6 S'
_chemical_formula_weight         696.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B Fe'
_chemical_oxdiff_usercomment     WWW
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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   12.4250(3)
_cell_length_b                   16.2282(4)
_cell_length_c                   9.68021(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1951.87(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2587
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.5880
_cell_measurement_theta_min      4.4530
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.484
_exptl_absorpt_coefficient_mu    3.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3714
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.729
_diffrn_reflns_theta_min         4.482
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -17.00   1.00    5.00    --  -41.14 -38.00  60.00   97
  2  ω    -73.00 -21.00   1.00    5.00    --  -41.14  77.00 -30.00   52
  3  ω    -13.00  27.00   1.00    5.00    --  -41.14  77.00 -30.00   40
  4  ω     65.00  95.00   1.00    5.00    --   41.14-125.00  90.00   30
  5  ω    115.00 154.00   1.00   30.00    --  107.17 125.00  90.00   39
  6  ω     34.00  85.00   1.00   30.00    --  107.17-125.00-150.00   51
  7  ω     79.00 176.00   1.00   30.00    --  107.17  61.00   0.00   97
  8  ω     25.00  97.00   1.00   30.00    --  107.17 -94.00 -90.00   72
  9  ω    102.00 155.00   1.00   30.00    --  107.17  30.00-150.00   53
 10  ω     59.00 156.00   1.00   30.00    --  107.17 -15.00   0.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0665620000
_diffrn_orient_matrix_UB_12      -0.0657386000
_diffrn_orient_matrix_UB_13      -0.0768095000
_diffrn_orient_matrix_UB_21      -0.0633506000
_diffrn_orient_matrix_UB_22      -0.0685233000
_diffrn_orient_matrix_UB_23      0.0743408000
_diffrn_orient_matrix_UB_31      -0.0832132000
_diffrn_orient_matrix_UB_32      -0.0004092000
_diffrn_orient_matrix_UB_33      -0.1178775000
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1099
_reflns_number_total             1116
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1116
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.238
_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)+(0.1015P)²+1.7494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(B1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C6(0.5) H6(0.5) C5(0.5) H5(0.5) C3(0.5) H3(0.5) H1A(0.25)
 H1C(0.25) H1B(0.25) C2(0.5) H2(0.5)
4.a Riding coordinates:
 B1(H1A,H1C,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C5(H5), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.000000 0.500000 1.000000 0.0294(4) Uani 1 8 d S T P A .
N2 N 0.8735(2) 0.500000 0.8414(3) 0.0383(7) Uani 1 2 d S T P . .
N1 N 1.000000 0.3681(3) 1.000000 0.0440(10) Uani 1 4 d S TU P . .
C8 C 0.500000 0.500000 0.6408(5) 0.0375(11) Uani 1 4 d S T P . .
H8 H 0.500000 0.500000 0.736890 0.045 Uiso 1 4 calc R U P . .
C4 C 0.6970(3) 0.500000 0.6596(3) 0.0348(8) Uani 1 2 d S T P . .
C7 C 0.5984(2) 0.500000 0.5728(3) 0.0330(7) Uani 1 2 d S T P . .
C1 C 1.000000 0.2984(5) 1.000000 0.0706(19) Uani 1 4 d S TU P A .
C6 C 0.7918(4) 0.4417(4) 0.8551(5) 0.0450(13) Uani 0.5 1 d . . P A -1
H6 H 0.796874 0.402390 0.924748 0.054 Uiso 0.5 1 calc R U P A -1
C5 C 0.7036(4) 0.4406(3) 0.7682(5) 0.0434(12) Uani 0.5 1 d . . P A -1
H5 H 0.649278 0.401841 0.780242 0.052 Uiso 0.5 1 calc R U P A -1
C3 C 0.7832(4) 0.5491(3) 0.6418(5) 0.0403(12) Uani 0.5 1 d . . P A -1
H3 H 0.785876 0.584613 0.566435 0.048 Uiso 0.5 1 calc R U P A -1
B1 B 1.000000 0.1962(11) 1.000000 0.176(8) Uani 1 4 d S TU P . .
H1A H 1.000000 0.176478 0.906500 0.263 Uiso 0.25 1 d R U P A -1
H1C H 1.063090 0.176478 1.046750 0.263 Uiso 0.25 1 d R U P A -1
H1B H 0.936910 0.176478 1.046750 0.263 Uiso 0.25 1 d R U P A -1
C2 C 0.8676(4) 0.5474(3) 0.7344(5) 0.0414(12) Uani 0.5 1 d . . P A -1
H2 H 0.924723 0.583147 0.718579 0.050 Uiso 0.5 1 calc R U P 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
Fe1 N2 2.197(3) . ?
Fe1 N2 2.197(3) 9_767 ?
Fe1 N2 2.197(3) 10_557 ?
Fe1 N2 2.197(3) 2_765 ?
Fe1 N1 2.141(5) 9_767 ?
Fe1 N1 2.141(5) . ?
N2 C6 1.394(5) . ?
N2 C2 1.292(5) . ?
N1 C1 1.131(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.389(4) 2_665 ?
C8 C7 1.389(4) . ?
C4 C7 1.485(4) . ?
C4 C5 1.429(5) . ?
C4 C3 1.346(6) . ?
C7 C7 1.409(6) 10_556 ?
C1 B1 1.658(18) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(7) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.380(7) . ?
B1 H1A 0.9600 . ?
B1 H1C 0.9601 . ?
B1 H1B 0.9601 . ?
C2 H2 0.9300 . ?

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
N2 Fe1 N2 180.00(15) . 9_767 ?
N2 Fe1 N2 180.0 2_765 10_557 ?
N2 Fe1 N2 88.66(15) . 10_557 ?
N2 Fe1 N2 88.66(15) 9_767 2_765 ?
N2 Fe1 N2 91.34(15) . 2_765 ?
N2 Fe1 N2 91.34(15) 9_767 10_557 ?
N1 Fe1 N2 90.0 9_767 10_557 ?
N1 Fe1 N2 90.000(1) . . ?
N1 Fe1 N2 90.000(1) 9_767 9_767 ?
N1 Fe1 N2 90.0 9_767 . ?
N1 Fe1 N2 90.000(1) 9_767 2_765 ?
N1 Fe1 N2 90.000(1) . 10_557 ?
N1 Fe1 N2 90.0 . 9_767 ?
N1 Fe1 N2 90.0 . 2_765 ?
N1 Fe1 N1 180.0 . 9_767 ?
C6 N2 Fe1 117.0(2) . . ?
C2 N2 Fe1 127.0(3) . . ?
C2 N2 C6 116.0(4) . . ?
C1 N1 Fe1 180.0 . . ?
C7 C8 H8 118.3 2_665 . ?
C7 C8 H8 118.3 . . ?
C7 C8 C7 123.4(4) . 2_665 ?
C5 C4 C7 117.6(3) . . ?
C3 C4 C7 125.7(3) . . ?
C3 C4 C5 116.6(4) . . ?
C8 C7 C4 117.3(3) . . ?
C8 C7 C7 118.3(2) . 10_556 ?
C7 C7 C4 124.44(17) 10_556 . ?
N1 C1 B1 180.0 . . ?
N2 C6 H6 119.1 . . ?
C5 C6 N2 121.9(4) . . ?
C5 C6 H6 119.1 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1C 109.5 . . ?
C1 B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1C B1 H1B 109.5 . . ?
N2 C2 C3 125.2(4) . . ?
N2 C2 H2 117.4 . . ?
C3 C2 H2 117.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C6 C5 174.4(5) . . . . ?
Fe1 N2 C2 C3 -175.6(4) . . . . ?
N2 C6 C5 C4 1.2(9) . . . . ?
C4 C3 C2 N2 1.1(8) . . . . ?
C7 C8 C7 C4 180.000(1) 2_665 . . . ?
C7 C8 C7 C7 0.000(1) 2_665 . . 10_556 ?
C7 C4 C5 C6 -176.8(4) . . . . ?
C7 C4 C3 C2 175.8(4) . . . . ?
C6 N2 C2 C3 5.9(7) . . . . ?
C5 C4 C7 C8 49.6(3) . . . . ?
C5 C4 C7 C7 -130.4(3) . . . 10_556 ?
C5 C4 C3 C2 -6.9(7) . . . . ?
C3 C4 C7 C8 -133.1(4) . . . . ?
C3 C4 C7 C7 46.9(4) . . . 10_556 ?
C3 C4 C5 C6 5.6(7) . . . . ?
C2 N2 C6 C5 -6.9(8) . . . . ?

_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 0.000 0.000 0.000 15.9 0.0 ?
2 0.217 -0.025 -0.142 674.3 116.7 ?
3 0.500 0.500 0.000 15.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.024
_oxdiff_exptl_absorpt_empirical_full_min 0.683
####################################################################### 
# 
# 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_4_tpbs_120K
_database_code_depnum_ccdc_archive 'CCDC 2144029'
loop_
_audit_author_name
_audit_author_address
'Wei-Wei Wu'
;School of Chemistry Sun Yat Sen University
China
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 B2 Fe N6'
_chemical_formula_sum            'C39 H34 B2 Fe N6 S'
_chemical_formula_weight         696.25
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     WWW
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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   12.0275(9)
_cell_length_b                   15.8838(11)
_cell_length_c                   9.5912(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1832.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1349
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.5070
_cell_measurement_theta_min      4.5940
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    4.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51574
_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 dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2274
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.856
_diffrn_reflns_theta_min         4.610
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  25.00   1.00    5.00    --  -41.14  38.00   0.00   34
  2  ω    -53.00 -14.00   1.00    5.00    --  -41.14  38.00   0.00   39
  3  ω     28.00  97.00   1.00    5.00    --   41.14-125.00 -30.00   69
  4  ω     75.00 100.00   1.00    5.00    --   41.14 164.00 -73.00   25
  5  ω    103.00 176.00   1.00   20.00    --  105.29  77.00 150.00   73
  6  ω     99.00 176.00   1.00   20.00    --  105.29 125.00 -90.00   77
  7  ω     23.00  51.00   1.00   20.00    --  105.29 -94.00 120.00   28
  8  ω     64.00 147.00   1.00   20.00    --  105.29 -15.00 -60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0797093000
_diffrn_orient_matrix_UB_12      0.0754947000
_diffrn_orient_matrix_UB_13      0.0115345000
_diffrn_orient_matrix_UB_21      -0.0094028000
_diffrn_orient_matrix_UB_22      0.0145714000
_diffrn_orient_matrix_UB_23      -0.1583661000
_diffrn_orient_matrix_UB_31      -0.0998157000
_diffrn_orient_matrix_UB_32      0.0591486000
_diffrn_orient_matrix_UB_33      0.0240756000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1026
_reflns_number_total             1030
_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 1.171.39.46 (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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.071
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.013
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1030
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.135
_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)+(0.1018P)²+0.0618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2. Others
 Fixed Sof: C6(0.5) H6(0.5) C5(0.5) H5(0.5) C3(0.5) H3(0.5) H1A(0.25)
 H1B(0.25) H1C(0.25) C2(0.5) H2(0.5)
3.a Riding coordinates:
 B1(H1A,H1B,H1C)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C5(H5), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.000000 0.500000 1.000000 0.0187(11) Uani 1 8 d S T P A .
N2 N 0.8812(2) 0.500000 0.8537(3) 0.0223(13) Uani 1 2 d S T P . .
N1 N 1.000000 0.3775(3) 1.000000 0.0241(14) Uani 1 4 d S T P . .
C8 C 0.500000 0.500000 0.6419(5) 0.0264(15) Uani 1 4 d S T P . .
H8 H 0.500000 0.500000 0.740901 0.032 Uiso 1 4 calc R U P . .
C4 C 0.7033(3) 0.500000 0.6620(3) 0.0243(13) Uani 1 2 d S T P . .
C7 C 0.6026(3) 0.500000 0.5734(3) 0.0231(13) Uani 1 2 d S T P . .
C1 C 1.000000 0.3061(4) 1.000000 0.0409(18) Uani 1 4 d S T P A .
C6 C 0.7954(4) 0.4429(3) 0.8668(5) 0.0235(15) Uani 0.5 1 d . . P A -1
H6 H 0.797191 0.403859 0.941753 0.028 Uiso 0.5 1 calc R U P A -1
C5 C 0.7070(4) 0.4404(3) 0.7749(5) 0.0245(15) Uani 0.5 1 d . . P A -1
H5 H 0.649469 0.399984 0.786171 0.029 Uiso 0.5 1 calc R U P A -1
C3 C 0.7938(4) 0.5503(3) 0.6459(5) 0.0245(15) Uani 0.5 1 d . . P A -1
H3 H 0.798562 0.586378 0.567153 0.029 Uiso 0.5 1 calc R U P A -1
B1 B 1.000000 0.2044(8) 1.000000 0.131(7) Uani 1 4 d S T P . .
H1A H 0.947300 0.184255 1.067360 0.197 Uiso 0.25 1 d R U P A -1
H1B H 1.072870 0.184255 1.023560 0.197 Uiso 0.25 1 d R U P A -1
H1C H 0.979840 0.184255 0.909080 0.197 Uiso 0.25 1 d R U P A -1
C2 C 0.8786(4) 0.5495(3) 0.7424(5) 0.0228(15) Uani 0.5 1 d . . P A -1
H2 H 0.939274 0.586816 0.728268 0.027 Uiso 0.5 1 calc R U P 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
Fe1 N2 2.002(3) 9_767 ?
Fe1 N2 2.002(3) . ?
Fe1 N2 2.002(3) 2_765 ?
Fe1 N2 2.002(3) 10_557 ?
Fe1 N1 1.946(4) 9_767 ?
Fe1 N1 1.946(4) . ?
N2 C6 1.380(5) . ?
N2 C2 1.326(5) . ?
N1 C1 1.134(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.398(4) 2_665 ?
C8 C7 1.398(4) . ?
C4 C7 1.480(5) . ?
C4 C5 1.439(5) . ?
C4 C3 1.358(5) . ?
C7 C7 1.409(6) 10_556 ?
C1 B1 1.616(13) . ?
C6 H6 0.9500 . ?
C6 C5 1.382(7) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.378(7) . ?
B1 H1A 0.9598 . ?
B1 H1B 0.9599 . ?
B1 H1C 0.9599 . ?
C2 H2 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
N2 Fe1 N2 91.03(16) 9_767 10_557 ?
N2 Fe1 N2 180.0 9_767 . ?
N2 Fe1 N2 91.03(16) 2_765 . ?
N2 Fe1 N2 88.97(16) 9_767 2_765 ?
N2 Fe1 N2 180.0 10_557 2_765 ?
N2 Fe1 N2 88.97(16) 10_557 . ?
N1 Fe1 N2 90.000(1) . . ?
N1 Fe1 N2 90.000(1) . 10_557 ?
N1 Fe1 N2 90.0 . 9_767 ?
N1 Fe1 N2 90.000(1) 9_767 2_765 ?
N1 Fe1 N2 90.0 9_767 . ?
N1 Fe1 N2 90.000(1) 9_767 9_767 ?
N1 Fe1 N2 90.0 . 2_765 ?
N1 Fe1 N2 90.0 9_767 10_557 ?
N1 Fe1 N1 180.0 . 9_767 ?
C6 N2 Fe1 118.0(2) . . ?
C2 N2 Fe1 125.5(3) . . ?
C2 N2 C6 116.4(4) . . ?
C1 N1 Fe1 180.0 . . ?
C7 C8 H8 118.0 2_665 . ?
C7 C8 H8 118.0 . . ?
C7 C8 C7 124.0(4) . 2_665 ?
C5 C4 C7 117.2(3) . . ?
C3 C4 C7 126.2(3) . . ?
C3 C4 C5 116.6(4) . . ?
C8 C7 C4 117.0(3) . . ?
C8 C7 C7 118.0(2) . 10_556 ?
C7 C7 C4 125.04(18) 10_556 . ?
N1 C1 B1 180.0 . . ?
N2 C6 H6 118.8 . . ?
N2 C6 C5 122.5(4) . . ?
C5 C6 H6 118.8 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C1 B1 H1A 109.4 . . ?
C1 B1 H1B 109.4 . . ?
C1 B1 H1C 109.4 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
N2 C2 C3 124.3(4) . . ?
N2 C2 H2 117.8 . . ?
C3 C2 H2 117.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C6 C5 177.0(4) . . . . ?
Fe1 N2 C2 C3 -177.6(3) . . . . ?
N2 C6 C5 C4 -0.6(7) . . . . ?
C4 C3 C2 N2 1.7(7) . . . . ?
C7 C8 C7 C4 180.000(1) 2_665 . . . ?
C7 C8 C7 C7 0.000(1) 2_665 . . 10_556 ?
C7 C4 C5 C6 -174.9(4) . . . . ?
C7 C4 C3 C2 174.4(3) . . . . ?
C6 N2 C2 C3 3.8(6) . . . . ?
C5 C4 C7 C8 47.7(3) . . . . ?
C5 C4 C7 C7 -132.3(3) . . . 10_556 ?
C5 C4 C3 C2 -6.6(6) . . . . ?
C3 C4 C7 C8 -133.3(3) . . . . ?
C3 C4 C7 C7 46.7(3) . . . 10_556 ?
C3 C4 C5 C6 6.0(6) . . . . ?
C2 N2 C6 C5 -4.3(6) . . . . ?

_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 0.000 0.000 0.000 14.5 0.0 ?
2 -0.019 0.250 -0.752 297.4 100.1 ?
3 -0.735 0.750 -0.039 297.4 100.1 ?
4 0.500 0.500 0.000 14.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-06-24
_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 1.797
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# 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_3_tpb_250K
_database_code_depnum_ccdc_archive 'CCDC 2144031'
loop_
_audit_author_name
_audit_author_address
'Wei-Wei Wu'
;School of Chemistry Sun Yat Sen University
China
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_3_tpb_250K          
;
PROBLEM: Calculated and Reported Mol. Weight Differ by 10.08
RESPONSE: The refinement was completed with no allowance for these H atoms.
;
# end Validation Reply Form

_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 B2 Fe N6, 2(O)'
_chemical_formula_sum            'C28 H28 B2 Fe N6 O2'
_chemical_formula_weight         558.03
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           22
_space_group_name_H-M_alt        'F 2 2 2'
_space_group_name_Hall           'F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.012(4)
_cell_length_b                   15.769(5)
_cell_length_c                   18.997(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3298.7(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6056
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.078
_cell_measurement_theta_min      2.498
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.8479.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10327
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.189
_diffrn_reflns_theta_min         4.428
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                1920
_reflns_number_total             2001
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.32(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.083
_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)+(0.0765P)²+1.3187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1061
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.68(3)
 0.32(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(B1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O2(0.25) O1(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C2(H2), C8(H8)
;
_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 0.000000 0.500000 0.000000 0.0295(2) Uani 1 4 d S T P . .
N1 N 0.000000 0.63467(18) 0.000000 0.0408(6) Uani 1 2 d S T P . .
N2 N 0.1453(2) 0.4914(2) 0.08169(11) 0.0369(5) Uani 1 1 d . . . . .
C1 C 0.000000 0.7064(2) 0.000000 0.0475(8) Uani 1 2 d S T P . .
C6 C 0.2380(3) 0.5455(2) 0.08428(18) 0.0498(8) Uani 1 1 d . . . . .
H6 H 0.236432 0.592987 0.054374 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3358(4) 0.5355(3) 0.1284(3) 0.0674(12) Uani 1 1 d . . . . .
H5 H 0.399762 0.575009 0.127852 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3393(3) 0.4669(2) 0.1737(2) 0.0518(8) Uani 1 1 d . . . . .
H4 H 0.403496 0.460710 0.205894 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2469(3) 0.40726(15) 0.17090(13) 0.0321(5) Uani 1 1 d . . . . .
C2 C 0.1523(3) 0.42296(17) 0.12464(14) 0.0353(6) Uani 1 1 d . . . . .
H2 H 0.088519 0.383400 0.122919 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2489(2) 0.32725(15) 0.21312(13) 0.0313(5) Uani 1 1 d . . . . .
C8 C 0.250000 0.250000 0.17701(18) 0.0341(7) Uani 1 2 d S T P . .
H8 H 0.250002 0.250001 0.127524 0.041 Uiso 1 2 calc R U P . .
B1 B 0.000000 0.8078(8) 0.000000 0.117(3) Uani 1 2 d S TU P . .
O2 O 0.413(3) 0.674(3) 0.2753(19) 0.174(12) Uani 0.25 1 d . U P A -2
O1 O 0.170(5) 0.775(4) 0.294(2) 0.26(3) Uani 0.25 1 d . U P B -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
Fe1 N1 2.124(3) . ?
Fe1 N1 2.124(3) 2_565 ?
Fe1 N2 2.233(2) 2_565 ?
Fe1 N2 2.233(2) 3 ?
Fe1 N2 2.233(2) . ?
Fe1 N2 2.233(2) 4_565 ?
N1 C1 1.132(5) . ?
N2 C6 1.331(4) . ?
N2 C2 1.355(4) . ?
C1 B1 1.599(13) . ?
C6 H6 0.9400 . ?
C6 C5 1.374(5) . ?
C5 H5 0.9400 . ?
C5 C4 1.383(5) . ?
C4 H4 0.9400 . ?
C4 C3 1.387(4) . ?
C3 C2 1.385(4) . ?
C3 C7 1.495(3) . ?
C2 H2 0.9400 . ?
C7 C7 1.401(5) 11 ?
C7 C8 1.398(3) . ?
C8 H8 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 2_565 ?
N1 Fe1 N2 93.48(9) 2_565 2_565 ?
N1 Fe1 N2 86.52(9) 2_565 3 ?
N1 Fe1 N2 86.52(9) 2_565 . ?
N1 Fe1 N2 93.48(9) . 3 ?
N1 Fe1 N2 93.48(9) . . ?
N1 Fe1 N2 86.52(9) . 4_565 ?
N1 Fe1 N2 86.52(9) . 2_565 ?
N1 Fe1 N2 93.48(9) 2_565 4_565 ?
N2 Fe1 N2 88.46(12) 3 2_565 ?
N2 Fe1 N2 91.96(12) . 2_565 ?
N2 Fe1 N2 91.96(12) 3 4_565 ?
N2 Fe1 N2 173.04(17) . 3 ?
N2 Fe1 N2 88.46(12) . 4_565 ?
N2 Fe1 N2 173.04(17) 2_565 4_565 ?
C1 N1 Fe1 180.0 . . ?
C6 N2 Fe1 122.4(2) . . ?
C6 N2 C2 116.4(2) . . ?
C2 N2 Fe1 120.5(2) . . ?
N1 C1 B1 180.0 . . ?
N2 C6 H6 118.3 . . ?
N2 C6 C5 123.4(3) . . ?
C5 C6 H6 118.3 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C4 C3 C7 122.7(3) . . ?
C2 C3 C4 117.1(2) . . ?
C2 C3 C7 120.2(2) . . ?
N2 C2 C3 124.5(2) . . ?
N2 C2 H2 117.7 . . ?
C3 C2 H2 117.7 . . ?
C7 C7 C3 122.45(13) 11 . ?
C8 C7 C3 118.2(2) . . ?
C8 C7 C7 119.37(16) . 11 ?
C7 C8 C7 121.2(3) 14 . ?
C7 C8 H8 119.4 . . ?
C7 C8 H8 119.4 14 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C6 C5 -171.8(4) . . . . ?
Fe1 N2 C2 C3 172.0(2) . . . . ?
N2 C6 C5 C4 -1.0(7) . . . . ?
C6 N2 C2 C3 1.2(4) . . . . ?
C6 C5 C4 C3 3.3(7) . . . . ?
C5 C4 C3 C2 -3.3(6) . . . . ?
C5 C4 C3 C7 174.3(4) . . . . ?
C4 C3 C2 N2 1.0(5) . . . . ?
C4 C3 C7 C7 61.2(5) . . . 11 ?
C4 C3 C7 C8 -117.9(3) . . . . ?
C3 C7 C8 C7 -179.6(3) . . . 14 ?
C2 N2 C6 C5 -1.3(6) . . . . ?
C2 C3 C7 C7 -121.2(4) . . . 11 ?
C2 C3 C7 C8 59.6(3) . . . . ?
C7 C3 C2 N2 -176.6(3) . . . . ?
C7 C7 C8 C7 1.2(3) 11 . . 14 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.68(3)
2 0.32(3)

