# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_mes9bbn_3abs
_database_code_depnum_ccdc_archive 'CCDC 1969187'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H60 B2 Fe N4'
_chemical_formula_sum            'C46 H60 B2 Fe N4'
_chemical_formula_weight         746.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H60B2N4Fe1
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6596(2)
_cell_length_b                   7.8100(2)
_cell_length_c                   22.5086(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.017(2)
_cell_angle_gamma                90
_cell_volume                     2011.89(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8720
_cell_measurement_temperature    100.03(10)
_cell_measurement_theta_max      75.5330
_cell_measurement_theta_min      3.8320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21196
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             800
_exptl_crystal_recrystallization_method 'Toluene solution layered with hexanes'
_exptl_crystal_size_max          0.732
_exptl_crystal_size_mid          0.709
_exptl_crystal_size_min          0.343
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12727
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.657
_diffrn_reflns_theta_min         3.862
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_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    -68.00  25.00   1.00    5.00    --  -41.34  57.00-120.00   93
  2  ω   -112.00 -11.00   1.00    5.00    --  -41.34 -77.00  90.00  101
  3  ω    -63.00 -15.00   1.00    5.00    --  -41.34 125.00 -30.00   48
  4  ω    135.00 169.00   1.00   11.00    --  112.00  45.00   0.00   34
  5  ω     52.00 107.00   1.00   11.00    --  112.00 -30.00-180.00   55
  6  ω    115.00 140.00   1.00   11.00    --  112.00 -30.00-180.00   25
  7  ω     72.00 109.00   1.00   11.00    --  112.00 -94.00 120.00   37
  8  ω     37.00 137.00   1.00   11.00    --  112.00 -77.00 -30.00  100
  9  ω     84.00 173.00   1.00   11.00    --  112.00  61.00  90.00   89
 10  ω     43.00  77.00   1.00   11.00    --  112.00 -61.00-150.00   34
 11  ω    110.00 136.00   1.00   11.00    --  112.00 -61.00-150.00   26
 12  ω     32.00 105.00   1.00   11.00    --  112.00 -94.00 150.00   73
 13  ω     65.00  91.00   1.00   11.00    --  112.00 -30.00  90.00   26
 14  ω    105.00 138.00   1.00   11.00    --  112.00 -30.00  90.00   33
 15  ω     50.00  75.00   1.00   11.00    --  112.00 -61.00-180.00   25
 16  ω     30.00  55.00   1.00   11.00    --  112.00 -94.00-150.00   25
 17  ω     90.00 139.00   1.00   11.00    --  112.00 -61.00-180.00   49
 18  ω     40.00  66.00   1.00   11.00    --  112.00 -94.00  30.00   26
 19  ω     36.00  62.00   1.00   11.00    --  112.00 -94.00 120.00   26
 20  ω     82.00 108.00   1.00   11.00    --  112.00  15.00-150.00   26
 21  ω    117.00 165.00   1.00   11.00    --  112.00  15.00-150.00   48
 22  ω     66.00  95.00   1.00   11.00    --  112.00-111.00-150.00   29
 23  ω     47.00  74.00   1.00   11.00    --  112.00-111.00  90.00   27
 24  ω    120.00 147.00   1.00   11.00    --  112.00 178.00 -30.00   27
 25  ω    109.00 139.00   1.00   11.00    --  112.00 -30.00  30.00   30
 26  ω    103.00 128.00   1.00   11.00    --  112.00  45.00   0.00   25
;
_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      -0.0277015000
_diffrn_orient_matrix_UB_12      -0.1650465000
_diffrn_orient_matrix_UB_13      -0.0374630000
_diffrn_orient_matrix_UB_21      0.1317330000
_diffrn_orient_matrix_UB_22      -0.0336016000
_diffrn_orient_matrix_UB_23      0.0051239000
_diffrn_orient_matrix_UB_31      0.0014141000
_diffrn_orient_matrix_UB_32      -0.1025392000
_diffrn_orient_matrix_UB_33      0.0586083000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4021
_reflns_number_total             4166
_reflns_odcompleteness_completeness 98.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     76.55
_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         0.703
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.035
_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)+(0.1035P)²+0.7480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1404
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C22(H22A,H22B), C21(H21A,H21B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C13(H13), C4(H4), C5(H5), C2(H2), C3(H3)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C)
;
_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
Fe01 Fe 0.000000 0.500000 0.500000 0.01526(15) Uani 1 2 d S T P . .
N1 N 0.27904(11) 0.59185(18) 0.36304(6) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.23811(12) 0.5542(2) 0.45954(6) 0.0184(3) Uani 1 1 d . . . . .
C7 C 0.36967(13) 0.7137(2) 0.38844(6) 0.0151(3) Uani 1 1 d . . . . .
C8 C 0.48215(14) 0.6524(2) 0.41095(7) 0.0181(3) Uani 1 1 d . . . . .
C11 C 0.54814(14) 0.9452(2) 0.43108(7) 0.0194(3) Uani 1 1 d . . . . .
C14 C 0.34327(14) 0.8876(2) 0.38899(7) 0.0182(3) Uani 1 1 d . . . . .
C10 C 0.56952(14) 0.7710(2) 0.43180(7) 0.0197(3) Uani 1 1 d . . . . .
H10 H 0.644834 0.731788 0.446728 0.024 Uiso 1 1 calc R . . . .
C1 C 0.17286(15) 0.4674(3) 0.49683(8) 0.0182(3) Uani 1 1 d . . . . .
C6 C 0.21802(16) 0.5168(2) 0.40356(9) 0.0167(4) Uani 1 1 d . . . . .
H6 H 0.160502 0.436468 0.389239 0.020 Uiso 1 1 calc R . . . .
C13 C 0.43396(19) 1.00147(18) 0.41010(9) 0.0200(4) Uani 1 1 d . . . . .
H13 H 0.417967 1.118120 0.410218 0.024 Uiso 1 1 calc R . . . .
C4 C 0.09224(15) 0.4130(3) 0.58091(8) 0.0295(4) Uani 1 1 d . . . . .
H4 H 0.070711 0.424076 0.618431 0.035 Uiso 1 1 calc R . . . .
C20 C 0.17225(16) 0.4074(3) 0.26854(7) 0.0250(4) Uani 1 1 d . . . . .
H20 H 0.131088 0.356138 0.298251 0.030 Uiso 1 1 calc R . . . .
C9 C 0.50860(17) 0.4650(3) 0.41368(10) 0.0257(4) Uani 1 1 d . . . . .
H9A H 0.463307 0.409556 0.439507 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.590250 0.447916 0.429545 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.489240 0.417084 0.373736 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.16050(16) 0.5318(3) 0.55471(8) 0.0240(4) Uani 1 1 d . . . . .
H5 H 0.191681 0.633630 0.572196 0.029 Uiso 1 1 calc R . . . .
C2 C 0.11215(15) 0.3075(2) 0.48770(8) 0.0243(4) Uani 1 1 d . . . . .
H2 H 0.105921 0.237274 0.453869 0.029 Uiso 1 1 calc R . . . .
C3 C 0.06273(16) 0.2753(3) 0.54023(9) 0.0298(4) Uani 1 1 d . . . . .
H3 H 0.018707 0.179981 0.546451 0.036 Uiso 1 1 calc R . . . .
C16 C 0.32507(16) 0.6390(3) 0.25400(7) 0.0255(4) Uani 1 1 d . . . . .
H16 H 0.377793 0.726541 0.275148 0.031 Uiso 1 1 calc R . . . .
C12 C 0.64637(16) 1.0703(2) 0.45150(8) 0.0248(4) Uani 1 1 d . . . . .
H12A H 0.715063 1.009057 0.470472 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.624079 1.149391 0.479895 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.662480 1.131927 0.417117 0.037 Uiso 1 1 calc GR . . . .
C15 C 0.21975(16) 0.9503(3) 0.36905(9) 0.0257(4) Uani 1 1 d . . . . .
H15A H 0.193076 0.923366 0.327070 0.039 Uiso 1 1 calc GR . . . .
H15B H 0.217361 1.072083 0.374592 0.039 Uiso 1 1 calc GR . . . .
H15C H 0.170083 0.895590 0.392774 0.039 Uiso 1 1 calc GR . . . .
C1AA C 0.3979(2) 0.4995(3) 0.22922(11) 0.0314(6) Uani 1 1 d . . . . .
H1AA H 0.431157 0.549158 0.196797 0.038 Uiso 1 1 calc R . . . .
H1AB H 0.462354 0.467214 0.261266 0.038 Uiso 1 1 calc R . . . .
C22 C 0.33147(18) 0.3377(3) 0.20537(9) 0.0334(4) Uani 1 1 d . . . . .
H22A H 0.387372 0.248977 0.200832 0.040 Uiso 1 1 calc R . . . .
H22B H 0.285337 0.361279 0.165584 0.040 Uiso 1 1 calc R . . . .
C21 C 0.25028(18) 0.2704(3) 0.24629(9) 0.0315(4) Uani 1 1 d . . . . .
H21A H 0.297701 0.216215 0.281362 0.038 Uiso 1 1 calc R . . . .
H21B H 0.200179 0.182908 0.224392 0.038 Uiso 1 1 calc R . . . .
C17 C 0.2322(2) 0.7259(3) 0.20492(8) 0.0344(5) Uani 1 1 d . . . . .
H17A H 0.197828 0.820304 0.223388 0.041 Uiso 1 1 calc R . . . .
H17B H 0.271119 0.773530 0.174250 0.041 Uiso 1 1 calc R . . . .
C18 C 0.13356(19) 0.6078(3) 0.17381(9) 0.0378(5) Uani 1 1 d . . . . .
H18A H 0.071176 0.677806 0.151478 0.045 Uiso 1 1 calc R . . . .
H18B H 0.163134 0.536562 0.144794 0.045 Uiso 1 1 calc R . . . .
B1 B 0.25879(16) 0.5499(3) 0.30026(8) 0.0197(4) Uani 1 1 d . . . . .
C19 C 0.0825(2) 0.4915(3) 0.21720(12) 0.0350(6) Uani 1 1 d . . . . .
H19A H 0.038039 0.401306 0.193654 0.042 Uiso 1 1 calc R . . . .
H19B H 0.028339 0.558411 0.235465 0.042 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
Fe01 C1 2.0461(18) . ?
Fe01 C1 2.0461(18) 3_566 ?
Fe01 C4 2.0461(16) . ?
Fe01 C4 2.0461(16) 3_566 ?
Fe01 C5 2.0493(18) 3_566 ?
Fe01 C5 2.0493(18) . ?
Fe01 C2 2.0458(17) 3_566 ?
Fe01 C2 2.0458(17) . ?
Fe01 C3 2.0447(18) 3_566 ?
Fe01 C3 2.0447(18) . ?
N1 C7 1.4555(19) . ?
N1 C6 1.389(2) . ?
N1 B1 1.426(2) . ?
N2 C1 1.410(2) . ?
N2 C6 1.271(2) . ?
C7 C8 1.397(2) . ?
C7 C14 1.393(2) . ?
C8 C10 1.390(2) . ?
C8 C9 1.495(3) . ?
C11 C10 1.383(3) . ?
C11 C13 1.396(3) . ?
C11 C12 1.509(2) . ?
C14 C13 1.394(3) . ?
C14 C15 1.506(2) . ?
C10 H10 0.9300 . ?
C1 C5 1.429(3) . ?
C1 C2 1.431(3) . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.422(3) . ?
C4 C3 1.412(3) . ?
C20 H20 0.9800 . ?
C20 C21 1.548(3) . ?
C20 B1 1.578(3) . ?
C20 C19 1.549(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.433(2) . ?
C3 H3 0.9300 . ?
C16 H16 0.9800 . ?
C16 C1AA 1.549(3) . ?
C16 C17 1.548(3) . ?
C16 B1 1.573(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C22 1.526(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.534(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.535(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.535(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe01 C1 180.0 . 3_566 ?
C1 Fe01 C5 139.15(7) . 3_566 ?
C1 Fe01 C5 40.85(7) 3_566 3_566 ?
C1 Fe01 C5 139.15(7) 3_566 . ?
C1 Fe01 C5 40.85(7) . . ?
C4 Fe01 C1 68.66(7) . . ?
C4 Fe01 C1 111.34(7) . 3_566 ?
C4 Fe01 C1 111.34(7) 3_566 . ?
C4 Fe01 C1 68.66(7) 3_566 3_566 ?
C4 Fe01 C4 180.0 . 3_566 ?
C4 Fe01 C5 139.37(8) 3_566 . ?
C4 Fe01 C5 40.63(8) . . ?
C4 Fe01 C5 40.63(8) 3_566 3_566 ?
C4 Fe01 C5 139.37(8) . 3_566 ?
C5 Fe01 C5 180.00(13) . 3_566 ?
C2 Fe01 C1 40.94(7) . . ?
C2 Fe01 C1 139.06(8) 3_566 . ?
C2 Fe01 C1 40.94(7) 3_566 3_566 ?
C2 Fe01 C1 139.06(8) . 3_566 ?
C2 Fe01 C4 111.38(8) . 3_566 ?
C2 Fe01 C4 68.62(8) 3_566 3_566 ?
C2 Fe01 C4 111.38(8) 3_566 . ?
C2 Fe01 C4 68.62(8) . . ?
C2 Fe01 C5 68.68(8) . . ?
C2 Fe01 C5 111.32(8) 3_566 . ?
C2 Fe01 C5 68.68(8) 3_566 3_566 ?
C2 Fe01 C5 111.32(8) . 3_566 ?
C2 Fe01 C2 180.0 . 3_566 ?
C3 Fe01 C1 111.26(7) . 3_566 ?
C3 Fe01 C1 68.74(7) 3_566 3_566 ?
C3 Fe01 C1 68.74(7) . . ?
C3 Fe01 C1 111.26(7) 3_566 . ?
C3 Fe01 C4 139.63(9) . 3_566 ?
C3 Fe01 C4 40.37(9) 3_566 3_566 ?
C3 Fe01 C4 40.37(9) . . ?
C3 Fe01 C4 139.63(9) 3_566 . ?
C3 Fe01 C5 111.74(9) 3_566 . ?
C3 Fe01 C5 68.26(9) . . ?
C3 Fe01 C5 111.74(9) . 3_566 ?
C3 Fe01 C5 68.26(9) 3_566 3_566 ?
C3 Fe01 C2 138.99(7) . 3_566 ?
C3 Fe01 C2 41.01(7) . . ?
C3 Fe01 C2 138.99(7) 3_566 . ?
C3 Fe01 C2 41.01(7) 3_566 3_566 ?
C3 Fe01 C3 180.0 . 3_566 ?
C6 N1 C7 116.26(13) . . ?
C6 N1 B1 123.05(15) . . ?
B1 N1 C7 120.66(13) . . ?
C6 N2 C1 117.50(16) . . ?
C8 C7 N1 118.63(14) . . ?
C14 C7 N1 119.73(14) . . ?
C14 C7 C8 121.63(15) . . ?
C7 C8 C9 121.49(15) . . ?
C10 C8 C7 118.10(16) . . ?
C10 C8 C9 120.41(15) . . ?
C10 C11 C13 118.17(15) . . ?
C10 C11 C12 120.59(15) . . ?
C13 C11 C12 121.23(17) . . ?
C7 C14 C13 118.07(15) . . ?
C7 C14 C15 120.99(15) . . ?
C13 C14 C15 120.92(16) . . ?
C8 C10 H10 118.9 . . ?
C11 C10 C8 122.17(15) . . ?
C11 C10 H10 118.9 . . ?
N2 C1 Fe01 127.47(13) . . ?
N2 C1 C5 122.25(18) . . ?
N2 C1 C2 129.99(17) . . ?
C5 C1 Fe01 69.69(10) . . ?
C5 C1 C2 107.74(16) . . ?
C2 C1 Fe01 69.52(10) . . ?
N1 C6 H6 118.9 . . ?
N2 C6 N1 122.25(16) . . ?
N2 C6 H6 118.9 . . ?
C11 C13 H13 119.1 . . ?
C14 C13 C11 121.78(15) . . ?
C14 C13 H13 119.1 . . ?
Fe01 C4 H4 126.2 . . ?
C5 C4 Fe01 69.81(10) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 Fe01 69.76(10) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.33(15) . . ?
C21 C20 H20 109.5 . . ?
C21 C20 B1 105.62(15) . . ?
C21 C20 C19 113.99(16) . . ?
B1 C20 H20 109.5 . . ?
C19 C20 H20 109.5 . . ?
C19 C20 B1 108.69(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Fe01 C5 H5 126.6 . . ?
C1 C5 Fe01 69.46(10) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Fe01 69.56(10) . . ?
C4 C5 C1 108.08(18) . . ?
C4 C5 H5 126.0 . . ?
Fe01 C2 H2 126.3 . . ?
C1 C2 Fe01 69.54(10) . . ?
C1 C2 H2 126.3 . . ?
C1 C2 C3 107.49(17) . . ?
C3 C2 Fe01 69.45(10) . . ?
C3 C2 H2 126.3 . . ?
Fe01 C3 H3 126.4 . . ?
C4 C3 Fe01 69.87(11) . . ?
C4 C3 C2 108.36(16) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 Fe01 69.53(10) . . ?
C2 C3 H3 125.8 . . ?
C1AA C16 H16 109.2 . . ?
C1AA C16 B1 107.46(16) . . ?
C17 C16 H16 109.2 . . ?
C17 C16 C1AA 114.10(16) . . ?
C17 C16 B1 107.53(15) . . ?
B1 C16 H16 109.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C1AA H1AA 108.4 . . ?
C16 C1AA H1AB 108.4 . . ?
H1AA C1AA H1AB 107.4 . . ?
C22 C1AA C16 115.62(18) . . ?
C22 C1AA H1AA 108.4 . . ?
C22 C1AA H1AB 108.4 . . ?
C1AA C22 H22A 108.8 . . ?
C1AA C22 H22B 108.8 . . ?
C1AA C22 C21 113.75(17) . . ?
H22A C22 H22B 107.7 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C20 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 C20 115.18(17) . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C16 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 C16 115.04(17) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.40(17) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
N1 B1 C20 125.51(16) . . ?
N1 B1 C16 123.05(16) . . ?
C16 B1 C20 111.41(14) . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C18 C19 C20 115.93(19) . . ?
C18 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?

_olex2_exptl_crystal_mounting_method 
'Coated in paratone oil and mounted on a nylon loop'
_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 2.379
_oxdiff_exptl_absorpt_empirical_full_min 0.543
####################################################################### 
# 
# 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_tbupierscoabsz3
_database_code_depnum_ccdc_archive 'CCDC 1969193'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H28 B2 F20 Fe N4 O2'
_chemical_formula_sum            'C46 H28 B2 F20 Fe N4 O2'
_chemical_formula_weight         1126.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H28F20B2Fe1N4O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.9212(3)
_cell_length_b                   10.11460(10)
_cell_length_c                   14.4015(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.9720(10)
_cell_angle_gamma                90
_cell_volume                     4501.48(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7939
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      75.5860
_cell_measurement_theta_min      4.5880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63566
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2256
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Layering hexanes over dichloromethane solution of the compound'
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.801
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  -1.00   1.00   15.00    --  -41.34 -19.00-150.00  119
  2  ω    -42.00  28.00   1.00   15.00    --  -41.34  38.00  30.00   70
  3  ω     37.00  93.00   1.00   15.00    --   41.34-125.00 -60.00   56
  4  ω     85.00 135.00   1.00   45.00    --  112.00  30.00  60.00   50
  5  ω     50.00 119.00   1.00   45.00    --  112.00 -61.00 -30.00   69
  6  ω     96.00 132.00   1.00   45.00    --  112.00  30.00 150.00   36
  7  ω    141.00 167.00   1.00   45.00    --  112.00 111.00   0.00   26
  8  ω     29.00 106.00   1.00   45.00    --  112.00 -94.00 -90.00   77
  9  ω    104.00 178.00   1.00   45.00    --  112.00 111.00 -30.00   74
 10  ω     32.00  84.00   1.00   45.00    --  112.00 -94.00 -30.00   52
 11  ω    149.00 177.00   1.00   45.00    --  112.00  30.00  30.00   28
 12  ω    136.00 174.00   1.00   45.00    --  112.00 111.00  60.00   38
 13  ω     41.00  67.00   1.00   45.00    --  112.00 -94.00-150.00   26
 14  ω     78.00 104.00   1.00   45.00    --  112.00 -94.00-150.00   26
 15  ω     89.00 116.00   1.00   45.00    --  112.00  30.00  30.00   27
 16  ω    142.00 177.00   1.00   45.00    --  112.00  30.00  60.00   35
 17  ω     33.00  79.00   1.00   45.00    --  112.00 -94.00   0.00   46
 18  ω     78.00 107.00   1.00   45.00    --  112.00 -94.00 -60.00   29
 19  ω     39.00 116.00   1.00   45.00    --  112.00 -45.00  30.00   77
 20  ω     68.00  94.00   1.00   45.00    --  112.00-111.00-180.00   26
 21  ω     29.00  30.00   1.00   45.00    --  112.00 -94.00 -60.00    1
;
_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      -0.0016301000
_diffrn_orient_matrix_UB_12      -0.0441247000
_diffrn_orient_matrix_UB_13      -0.1024366000
_diffrn_orient_matrix_UB_21      -0.0142704000
_diffrn_orient_matrix_UB_22      0.1400567000
_diffrn_orient_matrix_UB_23      -0.0298384000
_diffrn_orient_matrix_UB_31      0.0477437000
_diffrn_orient_matrix_UB_32      0.0403734000
_diffrn_orient_matrix_UB_33      -0.0085563000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4553
_reflns_number_total             4613
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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         0.571
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.051
_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)+(0.0829P)²+1.9081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1094
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.48753(3) 0.750000 0.01106(11) Uani 1 2 d S T P . .
F5 F 0.65655(3) 0.94422(10) 0.68565(7) 0.0202(2) Uani 1 1 d . . . . .
F6 F 0.55809(3) 0.92382(10) 0.68807(7) 0.0218(2) Uani 1 1 d . . . . .
F1 F 0.59502(3) 0.59034(10) 0.50954(6) 0.0200(2) Uani 1 1 d . . . . .
F2 F 0.61344(3) 0.71555(11) 0.35511(7) 0.0240(2) Uani 1 1 d . . . . .
F4 F 0.67934(3) 1.06030(10) 0.52773(7) 0.0237(2) Uani 1 1 d . . . . .
F3 F 0.65691(3) 0.94987(11) 0.36080(7) 0.0232(2) Uani 1 1 d . . . . .
F10 F 0.62915(3) 0.63532(11) 0.90221(7) 0.0248(2) Uani 1 1 d . . . . .
F7 F 0.52941(4) 1.06617(12) 0.82941(8) 0.0299(3) Uani 1 1 d . . . . .
F9 F 0.59946(4) 0.77808(14) 1.04257(7) 0.0325(3) Uani 1 1 d . . . . .
F8 F 0.54848(4) 0.99375(13) 1.00752(9) 0.0344(3) Uani 1 1 d . . . . .
O1 O 0.69875(4) 0.69855(12) 0.76251(9) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.59696(4) 0.54640(13) 0.69441(9) 0.0128(3) Uani 1 1 d . . . . .
N1 N 0.66777(5) 0.49897(13) 0.71783(11) 0.0153(3) Uani 1 1 d . . . . .
C11 C 0.65784(5) 0.94564(16) 0.52482(11) 0.0168(3) Uani 1 1 d . . . . .
C19 C 0.55352(5) 0.51152(15) 0.67039(11) 0.0132(3) Uani 1 1 d . . . . .
C22 C 0.48340(5) 0.52686(17) 0.61333(11) 0.0157(3) Uani 1 1 d . . . . .
C13 C 0.59578(5) 0.77373(16) 0.78796(10) 0.0150(3) Uani 1 1 d . . . . .
C7 C 0.62404(5) 0.76179(15) 0.60701(10) 0.0139(3) Uani 1 1 d . . . . .
C12 C 0.64590(5) 0.88286(16) 0.60527(11) 0.0157(3) Uani 1 1 d . . . . .
C9 C 0.62479(5) 0.77095(17) 0.43723(11) 0.0166(3) Uani 1 1 d . . . . .
C14 C 0.56930(5) 0.88330(17) 0.77464(11) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.62726(5) 0.45703(16) 0.69731(10) 0.0138(3) Uani 1 1 d . . . . .
C10 C 0.64677(5) 0.88946(17) 0.43956(11) 0.0174(3) Uani 1 1 d . . . . .
C20 C 0.53675(5) 0.38024(16) 0.66195(11) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.66689(5) 0.63912(16) 0.73609(11) 0.0157(3) Uani 1 1 d . . . . .
C18 C 0.60476(5) 0.74178(17) 0.88081(11) 0.0175(3) Uani 1 1 d . . . . .
C21 C 0.49342(5) 0.39066(17) 0.62531(10) 0.0161(3) Uani 1 1 d . . . . .
C8 C 0.61461(5) 0.70884(16) 0.51973(11) 0.0151(3) Uani 1 1 d . . . . .
C15 C 0.55334(5) 0.95785(18) 0.84665(12) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.70731(5) 0.41287(17) 0.72254(12) 0.0179(3) Uani 1 1 d . . . . .
C23 C 0.52050(5) 0.60281(16) 0.64167(10) 0.0139(3) Uani 1 1 d . . . . .
C17 C 0.58910(5) 0.81339(19) 0.95443(11) 0.0222(3) Uani 1 1 d . . . . .
C16 C 0.56317(5) 0.9217(2) 0.93734(12) 0.0235(4) Uani 1 1 d . . . . .
C5 C 0.72470(6) 0.40997(19) 0.82345(13) 0.0235(4) Uani 1 1 d . . . . .
C6 C 0.69569(5) 0.27376(18) 0.68949(13) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.74062(6) 0.4713(2) 0.65776(15) 0.0252(4) Uani 1 1 d . . . . .
B1 B 0.61759(5) 0.68833(17) 0.70686(12) 0.0137(3) Uani 1 1 d . . . . .
H1 H 0.6217(7) 0.364(2) 0.6853(15) 0.018(5) Uiso 1 1 d . . . . .
H23 H 0.5228(7) 0.697(2) 0.6425(15) 0.020(5) Uiso 1 1 d . . . . .
H6A H 0.6829(7) 0.279(3) 0.6290(17) 0.025(6) Uiso 1 1 d . . . . .
H21 H 0.4756(7) 0.322(2) 0.6145(14) 0.015(5) Uiso 1 1 d . . . . .
H6B H 0.7220(8) 0.218(3) 0.6908(16) 0.027(6) Uiso 1 1 d . . . . .
H22 H 0.4581(7) 0.562(2) 0.5904(15) 0.018(5) Uiso 1 1 d . . . . .
H5A H 0.7305(8) 0.499(2) 0.8459(17) 0.020(6) Uiso 1 1 d . . . . .
H5B H 0.7032(8) 0.374(3) 0.8641(18) 0.034(6) Uiso 1 1 d . . . . .
H20 H 0.5513(7) 0.303(2) 0.6782(14) 0.016(5) Uiso 1 1 d . . . . .
H4A H 0.7667(8) 0.413(3) 0.6627(17) 0.030(6) Uiso 1 1 d . . . . .
H6C H 0.6760(9) 0.234(3) 0.7265(18) 0.033(6) Uiso 1 1 d . . . . .
H5C H 0.7497(8) 0.356(3) 0.8289(17) 0.030(6) Uiso 1 1 d . . . . .
H4B H 0.7492(8) 0.558(3) 0.6749(19) 0.032(6) Uiso 1 1 d . . . . .
H4C H 0.7304(10) 0.479(3) 0.596(2) 0.040(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C19 2.0598(15) . ?
Fe1 C19 2.0598(15) 2_656 ?
Fe1 C22 2.0557(16) . ?
Fe1 C22 2.0558(16) 2_656 ?
Fe1 C20 2.0436(15) 2_656 ?
Fe1 C20 2.0436(15) . ?
Fe1 C21 2.0496(15) . ?
Fe1 C21 2.0495(15) 2_656 ?
Fe1 C23 2.0648(15) 2_656 ?
Fe1 C23 2.0648(15) . ?
F5 C12 1.3446(18) . ?
F6 C14 1.3465(18) . ?
F1 C8 1.3488(19) . ?
F2 C9 1.3444(18) . ?
F4 C11 1.3368(19) . ?
F3 C10 1.3352(18) . ?
F10 C18 1.344(2) . ?
F7 C15 1.341(2) . ?
F9 C17 1.3466(19) . ?
F8 C16 1.338(2) . ?
O1 C2 1.204(2) . ?
N2 C19 1.420(2) . ?
N2 C1 1.301(2) . ?
N2 B1 1.579(2) . ?
N1 C1 1.346(2) . ?
N1 C2 1.442(2) . ?
N1 C3 1.501(2) . ?
C11 C12 1.382(2) . ?
C11 C10 1.385(2) . ?
C19 C20 1.429(2) . ?
C19 C23 1.427(2) . ?
C22 C21 1.421(2) . ?
C22 C23 1.428(2) . ?
C22 H22 0.91(2) . ?
C13 C14 1.387(2) . ?
C13 C18 1.394(2) . ?
C13 B1 1.618(2) . ?
C7 C12 1.399(2) . ?
C7 C8 1.388(2) . ?
C7 B1 1.637(2) . ?
C9 C10 1.378(2) . ?
C9 C8 1.390(2) . ?
C14 C15 1.387(2) . ?
C1 H1 0.97(2) . ?
C20 C21 1.427(2) . ?
C20 H20 0.93(2) . ?
C2 B1 1.645(2) . ?
C18 C17 1.385(2) . ?
C21 H21 0.90(2) . ?
C15 C16 1.380(3) . ?
C3 C5 1.532(2) . ?
C3 C6 1.524(2) . ?
C3 C4 1.532(2) . ?
C23 H23 0.95(3) . ?
C17 C16 1.375(3) . ?
C5 H5A 0.97(2) . ?
C5 H5B 0.97(3) . ?
C5 H5C 0.95(3) . ?
C6 H6A 0.95(2) . ?
C6 H6B 0.99(2) . ?
C6 H6C 0.92(3) . ?
C4 H4A 1.00(3) . ?
C4 H4B 0.94(3) . ?
C4 H4C 0.94(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
C19 Fe1 C19 166.47(9) . 2_656 ?
C19 Fe1 C23 40.49(6) 2_656 2_656 ?
C19 Fe1 C23 128.86(6) 2_656 . ?
C19 Fe1 C23 128.86(6) . 2_656 ?
C19 Fe1 C23 40.49(6) . . ?
C22 Fe1 C19 109.34(6) 2_656 . ?
C22 Fe1 C19 67.86(6) 2_656 2_656 ?
C22 Fe1 C19 109.34(6) . 2_656 ?
C22 Fe1 C19 67.86(6) . . ?
C22 Fe1 C22 157.68(10) . 2_656 ?
C22 Fe1 C23 122.76(7) 2_656 . ?
C22 Fe1 C23 40.57(6) 2_656 2_656 ?
C22 Fe1 C23 122.76(7) . 2_656 ?
C22 Fe1 C23 40.57(6) . . ?
C20 Fe1 C19 40.76(6) . . ?
C20 Fe1 C19 40.76(6) 2_656 2_656 ?
C20 Fe1 C19 151.95(7) 2_656 . ?
C20 Fe1 C19 151.95(7) . 2_656 ?
C20 Fe1 C22 124.82(6) 2_656 . ?
C20 Fe1 C22 68.56(6) 2_656 2_656 ?
C20 Fe1 C22 68.56(6) . . ?
C20 Fe1 C22 124.82(6) . 2_656 ?
C20 Fe1 C20 115.85(9) . 2_656 ?
C20 Fe1 C21 104.44(6) 2_656 . ?
C20 Fe1 C21 40.80(6) . . ?
C20 Fe1 C21 40.80(6) 2_656 2_656 ?
C20 Fe1 C21 104.44(6) . 2_656 ?
C20 Fe1 C23 163.83(6) 2_656 . ?
C20 Fe1 C23 68.86(6) 2_656 2_656 ?
C20 Fe1 C23 68.86(6) . . ?
C20 Fe1 C23 163.83(6) . 2_656 ?
C21 Fe1 C19 68.04(6) 2_656 2_656 ?
C21 Fe1 C19 68.04(6) . . ?
C21 Fe1 C19 119.12(6) 2_656 . ?
C21 Fe1 C19 119.12(6) . 2_656 ?
C21 Fe1 C22 40.51(6) . . ?
C21 Fe1 C22 40.51(6) 2_656 2_656 ?
C21 Fe1 C22 160.96(7) . 2_656 ?
C21 Fe1 C22 160.96(7) 2_656 . ?
C21 Fe1 C21 122.88(10) 2_656 . ?
C21 Fe1 C23 155.25(6) . 2_656 ?
C21 Fe1 C23 68.39(6) 2_656 2_656 ?
C21 Fe1 C23 155.25(6) 2_656 . ?
C21 Fe1 C23 68.39(6) . . ?
C23 Fe1 C23 111.24(9) . 2_656 ?
C19 N2 B1 128.95(13) . . ?
C1 N2 C19 120.61(14) . . ?
C1 N2 B1 109.91(12) . . ?
C1 N1 C2 109.07(13) . . ?
C1 N1 C3 125.29(13) . . ?
C2 N1 C3 125.63(13) . . ?
F4 C11 C12 121.27(14) . . ?
F4 C11 C10 119.42(14) . . ?
C12 C11 C10 119.31(15) . . ?
N2 C19 Fe1 131.68(11) . . ?
N2 C19 C20 126.08(14) . . ?
N2 C19 C23 124.83(14) . . ?
C20 C19 Fe1 69.01(9) . . ?
C23 C19 Fe1 69.94(9) . . ?
C23 C19 C20 108.82(13) . . ?
Fe1 C22 H22 127.3(14) . . ?
C21 C22 Fe1 69.51(9) . . ?
C21 C22 C23 108.48(14) . . ?
C21 C22 H22 126.9(15) . . ?
C23 C22 Fe1 70.06(9) . . ?
C23 C22 H22 124.6(15) . . ?
C14 C13 C18 114.52(14) . . ?
C14 C13 B1 125.81(14) . . ?
C18 C13 B1 119.61(14) . . ?
C12 C7 B1 119.12(13) . . ?
C8 C7 C12 114.07(14) . . ?
C8 C7 B1 126.32(14) . . ?
F5 C12 C11 116.42(14) . . ?
F5 C12 C7 119.52(14) . . ?
C11 C12 C7 124.06(15) . . ?
F2 C9 C10 119.85(14) . . ?
F2 C9 C8 120.25(15) . . ?
C10 C9 C8 119.90(14) . . ?
F6 C14 C13 120.21(14) . . ?
F6 C14 C15 116.10(15) . . ?
C15 C14 C13 123.68(15) . . ?
N2 C1 N1 116.85(15) . . ?
N2 C1 H1 122.9(13) . . ?
N1 C1 H1 120.3(13) . . ?
F3 C10 C11 120.48(15) . . ?
F3 C10 C9 120.50(15) . . ?
C9 C10 C11 119.02(14) . . ?
Fe1 C20 H20 124.5(13) . . ?
C19 C20 Fe1 70.23(9) . . ?
C19 C20 H20 126.0(13) . . ?
C21 C20 Fe1 69.83(9) . . ?
C21 C20 C19 107.23(14) . . ?
C21 C20 H20 126.7(13) . . ?
O1 C2 N1 121.86(14) . . ?
O1 C2 B1 132.12(15) . . ?
N1 C2 B1 105.89(13) . . ?
F10 C18 C13 119.81(14) . . ?
F10 C18 C17 116.85(15) . . ?
C17 C18 C13 123.33(16) . . ?
Fe1 C21 H21 124.4(13) . . ?
C22 C21 Fe1 69.98(9) . . ?
C22 C21 C20 108.33(14) . . ?
C22 C21 H21 126.9(14) . . ?
C20 C21 Fe1 69.37(9) . . ?
C20 C21 H21 124.7(14) . . ?
F1 C8 C7 121.40(14) . . ?
F1 C8 C9 115.01(13) . . ?
C7 C8 C9 123.59(15) . . ?
F7 C15 C14 120.95(16) . . ?
F7 C15 C16 119.59(15) . . ?
C16 C15 C14 119.43(17) . . ?
N1 C3 C5 108.22(13) . . ?
N1 C3 C6 109.79(12) . . ?
N1 C3 C4 108.18(14) . . ?
C6 C3 C5 110.47(14) . . ?
C6 C3 C4 108.81(15) . . ?
C4 C3 C5 111.33(14) . . ?
Fe1 C23 H23 125.4(13) . . ?
C19 C23 Fe1 69.57(9) . . ?
C19 C23 C22 107.12(14) . . ?
C19 C23 H23 126.1(13) . . ?
C22 C23 Fe1 69.38(9) . . ?
C22 C23 H23 126.8(13) . . ?
F9 C17 C18 120.31(17) . . ?
F9 C17 C16 119.90(16) . . ?
C16 C17 C18 119.79(15) . . ?
F8 C16 C15 120.09(18) . . ?
F8 C16 C17 120.65(17) . . ?
C17 C16 C15 119.24(15) . . ?
C3 C5 H5A 110.6(15) . . ?
C3 C5 H5B 110.7(16) . . ?
C3 C5 H5C 110.4(15) . . ?
H5A C5 H5B 106(2) . . ?
H5A C5 H5C 111(2) . . ?
H5B C5 H5C 108(2) . . ?
C3 C6 H6A 109.0(16) . . ?
C3 C6 H6B 109.7(15) . . ?
C3 C6 H6C 112.4(17) . . ?
H6A C6 H6B 111.4(19) . . ?
H6A C6 H6C 107(2) . . ?
H6B C6 H6C 107(2) . . ?
C3 C4 H4A 106.6(15) . . ?
C3 C4 H4B 112.8(16) . . ?
C3 C4 H4C 113.4(19) . . ?
H4A C4 H4B 108(2) . . ?
H4A C4 H4C 111(2) . . ?
H4B C4 H4C 105(2) . . ?
N2 B1 C13 113.00(12) . . ?
N2 B1 C7 111.97(12) . . ?
N2 B1 C2 96.96(12) . . ?
C13 B1 C7 117.26(13) . . ?
C13 B1 C2 112.48(12) . . ?
C7 B1 C2 102.85(11) . . ?

_olex2_exptl_crystal_mounting_method 
'Coated in paratone oil and mounted on a nylon loop'
_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 1.895
_oxdiff_exptl_absorpt_empirical_full_min 0.484
####################################################################### 
# 
# 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_opegfctbu9bbnco2abs
_database_code_depnum_ccdc_archive 'CCDC 1969188'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H56 B2 Fe N4 O4'
_chemical_formula_sum            'C38 H56 B2 Fe N4 O4'
_chemical_formula_weight         710.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         Fe1N4B2O4C38H56
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.3039(13)
_cell_length_b                   6.8633(5)
_cell_length_c                   17.4316(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.831(8)
_cell_angle_gamma                90
_cell_volume                     1777.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2431
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      75.0800
_cell_measurement_theta_min      2.9470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25397
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Crystallized from a toluene solution under CO2 atmosphere'
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6663
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.667
_diffrn_reflns_theta_min         3.457
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -15.00   1.00   15.00    --  -39.34 -38.00   0.00   97
  2  ω    -67.00 -13.00   1.00   15.00    --  -39.34  57.00-180.00   54
  3  ω     57.00 101.00   1.00   15.00    --   39.34 178.00 -30.00   44
  4  ω    -36.00  41.00   1.00   15.00    --   39.34 -77.00 -60.00   77
  5  ω     41.00 141.00   1.00   30.00    --  112.00 -61.00-180.00  100
  6  ω     83.00 138.00   1.00   30.00    --  112.00  61.00  90.00   55
  7  ω     82.00 132.00   1.00   30.00    --  112.00 -45.00 -60.00   50
  8  ω     84.00 113.00   1.00   30.00    --  112.00-111.00 150.00   29
  9  ω     36.00  63.00   1.00   30.00    --  112.00-111.00 150.00   27
 10  ω     84.00 171.00   1.00   30.00    --  112.00  30.00 -60.00   87
 11  ω     79.00 166.00   1.00   30.00    --  112.00  77.00 -30.00   87
 12  ω    153.00 178.00   1.00   30.00    --  112.00  61.00  90.00   25
 13  ω    109.00 178.00   1.00   30.00    --  112.00 111.00 -60.00   69
;
_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      -0.0621138000
_diffrn_orient_matrix_UB_12      -0.0128569000
_diffrn_orient_matrix_UB_13      0.0575628000
_diffrn_orient_matrix_UB_21      0.0534744000
_diffrn_orient_matrix_UB_22      0.1654206000
_diffrn_orient_matrix_UB_23      0.0500128000
_diffrn_orient_matrix_UB_31      -0.0634916000
_diffrn_orient_matrix_UB_32      0.1510925000
_diffrn_orient_matrix_UB_33      -0.0497237000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2940
_reflns_number_total             3597
_reflns_odcompleteness_completeness 98.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 (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         1.179
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.072
_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)+(0.1117P)²+2.5232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B),
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C2(H2), C17(H17), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.000000 0.500000 0.0239(2) Uani 1 2 d S T P . .
O2 O 0.45837(17) 0.6163(4) 0.68668(15) 0.0304(6) Uani 1 1 d . . . . .
O1 O 0.32579(18) 0.7653(4) 0.65165(17) 0.0367(7) Uani 1 1 d . . . . .
N1 N 0.3327(2) 0.4375(5) 0.62518(19) 0.0291(7) Uani 1 1 d . . . . .
N2 N 0.4733(2) 0.2924(5) 0.63620(18) 0.0281(7) Uani 1 1 d . . . . .
C16 C 0.5765(2) 0.2405(6) 0.5449(2) 0.0286(8) Uani 1 1 d . . . . .
H16 H 0.571758 0.363394 0.521817 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3717(3) 0.6197(6) 0.6569(2) 0.0310(8) Uani 1 1 d . . . . .
C2 C 0.3871(2) 0.3022(6) 0.6049(2) 0.0282(8) Uani 1 1 d . . . . .
H2 H 0.361754 0.211087 0.566482 0.034 Uiso 1 1 calc R . . . .
C15 C 0.5284(2) 0.1716(6) 0.6003(2) 0.0287(8) Uani 1 1 d . . . . .
C17 C 0.6330(2) 0.0862(6) 0.5317(2) 0.0319(8) Uani 1 1 d . . . . .
H17 H 0.672590 0.090975 0.498699 0.038 Uiso 1 1 calc R . . . .
C18 C 0.6189(2) -0.0760(6) 0.5774(2) 0.0320(9) Uani 1 1 d . . . . .
H18 H 0.647611 -0.195888 0.579074 0.038 Uiso 1 1 calc R . . . .
C14 C 0.6296(3) 0.6360(6) 0.8006(2) 0.0325(9) Uani 1 1 d . . . . .
H14A H 0.693784 0.656681 0.819830 0.039 Uiso 1 1 calc R . . . .
H14B H 0.603842 0.756455 0.776002 0.039 Uiso 1 1 calc R . . . .
C11 C 0.4835(2) 0.3367(6) 0.7898(2) 0.0298(8) Uani 1 1 d . . . . .
H11 H 0.419676 0.300444 0.775436 0.036 Uiso 1 1 calc R . . . .
C3 C 0.2318(2) 0.4140(6) 0.6016(2) 0.0305(8) Uani 1 1 d . . . . .
C12 C 0.4968(3) 0.4972(6) 0.8536(2) 0.0336(9) Uani 1 1 d . . . . .
H12A H 0.451212 0.596577 0.836422 0.040 Uiso 1 1 calc R . . . .
H12B H 0.487042 0.440649 0.901873 0.040 Uiso 1 1 calc R . . . .
C8 C 0.6709(3) 0.2911(6) 0.7653(2) 0.0342(9) Uani 1 1 d . . . . .
H8A H 0.667318 0.204642 0.720660 0.041 Uiso 1 1 calc R . . . .
H8B H 0.733373 0.328814 0.784492 0.041 Uiso 1 1 calc R . . . .
C9 C 0.6418(3) 0.1784(6) 0.8306(2) 0.0363(9) Uani 1 1 d . . . . .
H9A H 0.664271 0.245946 0.880257 0.044 Uiso 1 1 calc R . . . .
H9B H 0.669806 0.050743 0.835260 0.044 Uiso 1 1 calc R . . . .
C6 C 0.2083(3) 0.2025(6) 0.5763(3) 0.0357(9) Uani 1 1 d . . . . .
H6A H 0.225655 0.176561 0.527886 0.054 Uiso 1 1 calc GR . . . .
H6B H 0.144718 0.182755 0.568530 0.054 Uiso 1 1 calc GR . . . .
H6C H 0.239997 0.115748 0.616716 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.5534(3) -0.0266(6) 0.6206(2) 0.0305(8) Uani 1 1 d . . . . .
H19 H 0.531591 -0.106566 0.654854 0.037 Uiso 1 1 calc R . . . .
C7 C 0.6149(3) 0.4755(5) 0.7363(2) 0.0290(8) Uani 1 1 d . . . . .
H7 H 0.632533 0.526538 0.689674 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5397(3) 0.1516(6) 0.8178(2) 0.0337(9) Uani 1 1 d . . . . .
H10A H 0.527060 0.108044 0.866952 0.040 Uiso 1 1 calc R . . . .
H10B H 0.520267 0.049582 0.778935 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5893(3) 0.5949(6) 0.8722(2) 0.0356(9) Uani 1 1 d . . . . .
H13A H 0.630944 0.512742 0.909007 0.043 Uiso 1 1 calc R . . . .
H13B H 0.584803 0.717484 0.898731 0.043 Uiso 1 1 calc R . . . .
C5 C 0.1907(3) 0.5510(7) 0.5329(3) 0.0418(10) Uani 1 1 d . . . . .
H5A H 0.195090 0.683140 0.551479 0.063 Uiso 1 1 calc GR . . . .
H5B H 0.128568 0.517922 0.512212 0.063 Uiso 1 1 calc GR . . . .
H5C H 0.222700 0.537521 0.492107 0.063 Uiso 1 1 calc GR . . . .
C4 C 0.1957(3) 0.4575(7) 0.6745(3) 0.0402(10) Uani 1 1 d . . . . .
H4A H 0.222155 0.368804 0.716124 0.060 Uiso 1 1 calc GR . . . .
H4B H 0.131483 0.442258 0.661361 0.060 Uiso 1 1 calc GR . . . .
H4C H 0.210814 0.588818 0.691597 0.060 Uiso 1 1 calc GR . . . .
B1 B 0.5098(3) 0.4270(7) 0.7131(3) 0.0294(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C16 2.066(4) 3_656 ?
Fe1 C16 2.066(4) . ?
Fe1 C15 2.066(4) 3_656 ?
Fe1 C15 2.066(4) . ?
Fe1 C17 2.065(4) 3_656 ?
Fe1 C17 2.065(4) . ?
Fe1 C18 2.056(3) 3_656 ?
Fe1 C18 2.056(3) . ?
Fe1 C19 2.074(4) . ?
Fe1 C19 2.073(4) 3_656 ?
O2 C1 1.303(4) . ?
O2 B1 1.532(5) . ?
O1 C1 1.212(5) . ?
N1 C1 1.439(5) . ?
N1 C2 1.350(5) . ?
N1 C3 1.509(4) . ?
N2 C2 1.303(5) . ?
N2 C15 1.429(5) . ?
N2 B1 1.614(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.427(5) . ?
C16 C17 1.421(6) . ?
C2 H2 0.9300 . ?
C15 C19 1.434(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.416(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.430(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C7 1.549(5) . ?
C14 C13 1.545(6) . ?
C11 H11 0.9800 . ?
C11 C12 1.544(5) . ?
C11 C10 1.546(5) . ?
C11 B1 1.610(6) . ?
C3 C6 1.535(6) . ?
C3 C5 1.534(6) . ?
C3 C4 1.530(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.529(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.527(6) . ?
C8 C7 1.544(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.536(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C19 H19 0.9300 . ?
C7 H7 0.9800 . ?
C7 B1 1.598(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
C16 Fe1 C16 180.0 3_656 . ?
C16 Fe1 C19 68.64(15) . . ?
C16 Fe1 C19 68.64(15) 3_656 3_656 ?
C16 Fe1 C19 111.36(15) 3_656 . ?
C16 Fe1 C19 111.36(15) . 3_656 ?
C15 Fe1 C16 40.42(15) 3_656 3_656 ?
C15 Fe1 C16 139.59(15) 3_656 . ?
C15 Fe1 C16 139.58(15) . 3_656 ?
C15 Fe1 C16 40.41(15) . . ?
C15 Fe1 C15 180.0 3_656 . ?
C15 Fe1 C19 40.55(14) . . ?
C15 Fe1 C19 139.45(14) . 3_656 ?
C15 Fe1 C19 139.45(14) 3_656 . ?
C15 Fe1 C19 40.55(14) 3_656 3_656 ?
C17 Fe1 C16 40.22(16) 3_656 3_656 ?
C17 Fe1 C16 139.78(16) . 3_656 ?
C17 Fe1 C16 139.78(16) 3_656 . ?
C17 Fe1 C16 40.22(16) . . ?
C17 Fe1 C15 67.40(15) 3_656 3_656 ?
C17 Fe1 C15 112.60(15) 3_656 . ?
C17 Fe1 C15 112.60(15) . 3_656 ?
C17 Fe1 C15 67.40(15) . . ?
C17 Fe1 C17 180.0 3_656 . ?
C17 Fe1 C19 111.77(16) . 3_656 ?
C17 Fe1 C19 68.24(16) 3_656 3_656 ?
C17 Fe1 C19 111.76(16) 3_656 . ?
C17 Fe1 C19 68.23(16) . . ?
C18 Fe1 C16 112.23(15) 3_656 . ?
C18 Fe1 C16 67.77(15) . . ?
C18 Fe1 C16 112.23(15) . 3_656 ?
C18 Fe1 C16 67.77(15) 3_656 3_656 ?
C18 Fe1 C15 112.62(15) 3_656 . ?
C18 Fe1 C15 112.62(15) . 3_656 ?
C18 Fe1 C15 67.38(15) . . ?
C18 Fe1 C15 67.38(15) 3_656 3_656 ?
C18 Fe1 C17 40.18(17) . . ?
C18 Fe1 C17 139.82(17) . 3_656 ?
C18 Fe1 C17 139.82(17) 3_656 . ?
C18 Fe1 C17 40.18(17) 3_656 3_656 ?
C18 Fe1 C18 180.00(14) . 3_656 ?
C18 Fe1 C19 139.48(16) 3_656 . ?
C18 Fe1 C19 139.48(16) . 3_656 ?
C18 Fe1 C19 40.52(16) . . ?
C18 Fe1 C19 40.52(16) 3_656 3_656 ?
C19 Fe1 C19 180.0 3_656 . ?
C1 O2 B1 122.4(3) . . ?
C1 N1 C3 120.1(3) . . ?
C2 N1 C1 118.3(3) . . ?
C2 N1 C3 120.7(3) . . ?
C2 N2 C15 119.3(3) . . ?
C2 N2 B1 115.7(3) . . ?
C15 N2 B1 125.0(3) . . ?
Fe1 C16 H16 125.6 . . ?
C15 C16 Fe1 69.8(2) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 Fe1 69.8(2) . . ?
C17 C16 H16 126.4 . . ?
C17 C16 C15 107.2(4) . . ?
O2 C1 N1 115.3(3) . . ?
O1 C1 O2 124.2(4) . . ?
O1 C1 N1 120.5(3) . . ?
N1 C2 H2 118.3 . . ?
N2 C2 N1 123.5(3) . . ?
N2 C2 H2 118.3 . . ?
N2 C15 Fe1 132.4(2) . . ?
N2 C15 C19 126.3(4) . . ?
C16 C15 Fe1 69.8(2) . . ?
C16 C15 N2 123.9(4) . . ?
C16 C15 C19 109.3(4) . . ?
C19 C15 Fe1 70.0(2) . . ?
Fe1 C17 H17 126.2 . . ?
C16 C17 Fe1 70.0(2) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 Fe1 69.6(2) . . ?
C18 C17 C16 108.3(4) . . ?
C18 C17 H17 125.8 . . ?
Fe1 C18 H18 125.6 . . ?
C17 C18 Fe1 70.2(2) . . ?
C17 C18 H18 125.4 . . ?
C17 C18 C19 109.3(4) . . ?
C19 C18 Fe1 70.4(2) . . ?
C19 C18 H18 125.4 . . ?
H14A C14 H14B 107.4 . . ?
C7 C14 H14A 108.3 . . ?
C7 C14 H14B 108.3 . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C13 C14 C7 116.0(3) . . ?
C12 C11 H11 108.5 . . ?
C12 C11 C10 113.0(3) . . ?
C12 C11 B1 107.9(3) . . ?
C10 C11 H11 108.5 . . ?
C10 C11 B1 110.3(3) . . ?
B1 C11 H11 108.5 . . ?
N1 C3 C6 109.4(3) . . ?
N1 C3 C5 110.4(3) . . ?
N1 C3 C4 107.6(3) . . ?
C5 C3 C6 109.3(3) . . ?
C4 C3 C6 108.5(4) . . ?
C4 C3 C5 111.5(4) . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 114.9(3) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C9 C8 C7 115.0(3) . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C8 C9 C10 114.8(3) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Fe1 C19 H19 126.0 . . ?
C15 C19 Fe1 69.4(2) . . ?
C15 C19 H19 127.0 . . ?
C18 C19 Fe1 69.1(2) . . ?
C18 C19 C15 105.9(4) . . ?
C18 C19 H19 127.0 . . ?
C14 C7 H7 108.9 . . ?
C14 C7 B1 107.1(3) . . ?
C8 C7 C14 111.9(3) . . ?
C8 C7 H7 108.9 . . ?
C8 C7 B1 111.0(3) . . ?
B1 C7 H7 108.9 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 C11 114.7(3) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C12 C13 C14 115.9(3) . . ?
C12 C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 B1 N2 100.7(3) . . ?
O2 B1 C11 111.3(3) . . ?
O2 B1 C7 108.3(3) . . ?
C11 B1 N2 111.3(3) . . ?
C7 B1 N2 117.2(3) . . ?
C7 B1 C11 107.9(3) . . ?

_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 0.278 0.511 7.1 0.1 ?
2 0.000 0.722 0.489 7.1 0.2 ?
3 0.500 0.222 0.011 7.1 0.2 ?
4 0.500 0.778 0.989 7.1 0.1 ?

_olex2_exptl_crystal_mounting_method 
'Mounted on a nylon loop, coated in paratone oil'
_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 2.343
_oxdiff_exptl_absorpt_empirical_full_min 0.520
####################################################################### 
# 
# 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. 
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#######################################################################

data_oepgfcpierstbuco2cofacesabs
_database_code_depnum_ccdc_archive 'CCDC 1969196'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_oepgfcpierstbuco2cofacesabs 
;
PROBLEM: Atom C2              has ADP max/min Ratio .....        6.3 prolat
RESPONSE: Substitutional disorder between both boramidinate arms
;
_vrf_PLAT230_oepgfcpierstbuco2cofacesabs 
;
PROBLEM: Hirshfeld Test Diff for    N4       --C4       .       13.1 s.u.
RESPONSE: Chemical composition consistent with other characterization data
;
_vrf_PLAT341_oepgfcpierstbuco2cofacesabs 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01768 Ang.
RESPONSE: A function of the thin crystalline sample.
;
_vrf_PLAT915_oepgfcpierstbuco2cofacesabs 
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         40 %
RESPONSE: A function of the thin crystalline sample
;
# Added during the CSD deposition process: Saturday 30 November 2019 07:12 PM
# end Validation Reply Form

_audit_creation_date             2019-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H28 B2 F20 Fe N4 O3, C H2 Cl2'
_chemical_formula_sum            'C47 H30 B2 Cl2 F20 Fe N4 O3'
_chemical_formula_weight         1227.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C47H30B2F20Fe1N4O3Cl2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   18.2365(9)
_cell_length_b                   10.0331(5)
_cell_length_c                   27.3093(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.229(5)
_cell_angle_gamma                90
_cell_volume                     4932.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      74.4170
_cell_measurement_theta_min      4.9060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.572
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 6 -5 0.0876
-9 4 -2 0.0932
-11 -1 5 0.1376
1 -6 6 0.0859
12 0 -3 0.0667
0 0 -1 0.0307
0 0 1 0.0265

_exptl_crystal_recrystallization_method 
'Slow vapour diffusiuon of pentane into dichloromethane solution'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.057
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.4262 5.5983 -5.0086 0.4697 -0.4603 0.7534
-9.2094 3.8337 -1.6538 0.6717 -0.6591 0.3382
-11.4893 -1.3715 4.8416 0.5974 -0.5871 -0.5462
1.2822 -5.9777 6.3381 -0.3063 0.2998 -0.9035
11.8351 0.0621 -3.4720 -0.6682 0.6564 0.3502
0.0003 -0.0006 -0.9994 -0.0328 -0.0416 0.0213
-0.0003 0.0006 0.9994 0.0328 0.0416 -0.0213

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10692
_diffrn_reflns_point_group_measured_fraction_full 0.719
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.796
_diffrn_reflns_theta_min         3.279
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_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    -69.00  26.00   1.00   37.50    --  -41.34  57.00 -90.00   95
  2  ω   -115.00 -22.00   1.00   37.50    --  -41.34 -39.00 109.00   93
  3  ω     27.00  97.00   1.00   37.50    --   41.34-125.00 120.00   70
  4  ω     85.00 178.00   1.00  110.00    --  112.00  30.00-120.00   93
  5  ω    101.00 139.00   1.00  110.00    --  112.00 -61.00  60.00   38
  6  ω     40.00  93.00   1.00  110.00    --  112.00 -61.00  60.00   53
  7  ω    115.00 140.00   1.00  110.00    --  112.00 -30.00 -60.00   25
  8  ω     37.00 101.00   1.00  110.00    --  112.00 -30.00 -60.00   64
  9  ω     42.00 113.00   1.00  110.00    --  112.00-111.00   0.00   71
 10  ω    116.00 171.00   1.00  110.00    --  112.00 111.00-180.00   55
 11  ω     60.00 176.00   1.00  110.00    --  112.00  15.00-180.00  116
;
_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      -0.0472467000
_diffrn_orient_matrix_UB_12      0.0758518000
_diffrn_orient_matrix_UB_13      0.0327636000
_diffrn_orient_matrix_UB_21      0.0676374000
_diffrn_orient_matrix_UB_22      0.0085268000
_diffrn_orient_matrix_UB_23      0.0416532000
_diffrn_orient_matrix_UB_31      0.0226044000
_diffrn_orient_matrix_UB_32      0.1332782000
_diffrn_orient_matrix_UB_33      -0.0214223000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.409
_reflns_Friedel_fraction_full    0.441
_reflns_Friedel_fraction_max     0.399
_reflns_number_gt                6375
_reflns_number_total             7037
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (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         1.389
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.022(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         7037
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0918
_refine_ls_restrained_S_all      1.020
_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)+(0.1785P)²+12.4226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C29(H29), C28(H28), C27(H27), C23(H23), C22(H22), C24(H24),
 C26(H26), C25(H25)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
 C34(H34A,H34B,H34C), C7(H7A,H7B,H7C)
;
_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 0.42776(8) 0.73768(13) 0.48602(6) 0.0482(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7131(2) 1.1755(4) 0.67788(16) 0.0961(12) Uani 1 1 d . . . . .
Cl2 Cl 0.6574(5) 1.1655(5) 0.7708(2) 0.136(2) Uani 1 1 d . . . . .
F10 F 0.2191(3) 1.0452(5) 0.3326(2) 0.0553(13) Uani 1 1 d . . . . .
F15 F 0.5361(4) 0.3309(7) 0.6297(3) 0.0682(16) Uani 1 1 d . . . . .
F5 F 0.4122(4) 1.3298(6) 0.3535(2) 0.0582(13) Uani 1 1 d . . . . .
F16 F 0.7645(4) 0.4863(7) 0.6147(2) 0.0654(16) Uani 1 1 d . . . . .
F3 F 0.6695(4) 1.2797(8) 0.3576(3) 0.0726(18) Uani 1 1 d . . . . .
F6 F 0.4081(4) 1.2326(7) 0.4519(2) 0.0639(16) Uani 1 1 d . . . . .
F18 F 0.8685(4) 0.9099(9) 0.6034(3) 0.0760(19) Uani 1 1 d . . . . .
F11 F 0.6774(4) 0.4963(9) 0.5132(2) 0.077(2) Uani 1 1 d . . . . .
F17 F 0.8834(4) 0.6410(9) 0.6170(3) 0.0730(18) Uani 1 1 d . . . . .
F20 F 0.6121(4) 0.8692(8) 0.5849(4) 0.085(2) Uani 1 1 d . . . . .
F4 F 0.5446(5) 1.4374(7) 0.3496(3) 0.0721(18) Uani 1 1 d . . . . .
F1 F 0.5243(4) 0.9054(6) 0.3761(3) 0.075(2) Uani 1 1 d . . . . .
F7 F 0.3046(5) 1.3640(9) 0.4915(3) 0.077(2) Uani 1 1 d . . . . .
F9 F 0.1182(4) 1.1802(8) 0.3727(4) 0.085(2) Uani 1 1 d . . . . .
F2 F 0.6568(4) 1.0152(8) 0.3707(4) 0.086(2) Uani 1 1 d . . . . .
F19 F 0.7323(5) 1.0183(8) 0.5851(4) 0.084(2) Uani 1 1 d . . . . .
N4 N 0.5167(5) 0.6764(9) 0.6620(4) 0.058(2) Uani 1 1 d . . . . .
F14 F 0.5243(5) 0.0954(8) 0.5843(5) 0.103(3) Uani 1 1 d . . . . .
N1 N 0.3476(4) 0.8382(8) 0.3086(3) 0.0482(17) Uani 1 1 d . . . . .
F8 F 0.1605(5) 1.3440(8) 0.4518(4) 0.086(2) Uani 1 1 d . . . . .
F12 F 0.6622(4) 0.2582(11) 0.4677(3) 0.097(3) Uani 1 1 d . . . . .
N2 N 0.3773(4) 0.9052(8) 0.3886(3) 0.0538(19) Uani 1 1 d . . . . .
F13 F 0.5895(5) 0.0589(10) 0.5025(5) 0.103(3) Uani 1 1 d . . . . .
N3 N 0.5337(5) 0.6339(9) 0.5818(4) 0.058(2) Uani 1 1 d . . . . .
O3 O 0.5897(5) 0.5827(11) 0.7321(3) 0.077(2) Uani 1 1 d . . . . .
C41 C 0.6102(6) 0.4251(12) 0.5756(4) 0.057(2) Uani 1 1 d . . . . .
O1 O 0.3500(5) 1.0448(9) 0.2721(4) 0.074(2) Uani 1 1 d . . . . .
C15 C 0.3188(5) 1.1344(9) 0.3888(3) 0.0460(18) Uani 1 1 d . . . . .
C20 C 0.2442(5) 1.1259(9) 0.3712(3) 0.0472(18) Uani 1 1 d . . . . .
C1 C 0.3599(5) 0.8108(9) 0.3564(4) 0.0466(19) Uani 1 1 d . . . . .
H1 H 0.356231 0.723381 0.367044 0.056 Uiso 1 1 calc R . . . .
O2 O 0.6171(5) 0.5416(10) 0.6583(3) 0.072(2) Uani 1 1 d . . . . .
C3 C 0.4949(6) 0.6810(10) 0.6129(5) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.449453 0.720392 0.600822 0.070 Uiso 1 1 calc R . . . .
C46 C 0.5710(6) 0.3182(12) 0.5907(5) 0.062(3) Uani 1 1 d . . . . .
C9 C 0.4614(5) 1.1127(9) 0.3669(3) 0.0459(18) Uani 1 1 d . . . . .
C19 C 0.1907(6) 1.1940(10) 0.3922(4) 0.056(2) Uani 1 1 d . . . . .
C12 C 0.6014(6) 1.2272(11) 0.3602(4) 0.055(2) Uani 1 1 d . . . . .
C37 C 0.8159(6) 0.6936(13) 0.6079(3) 0.057(2) Uani 1 1 d . . . . .
C39 C 0.7393(7) 0.8867(12) 0.5927(4) 0.061(2) Uani 1 1 d . . . . .
C13 C 0.5401(7) 1.3055(10) 0.3565(3) 0.055(2) Uani 1 1 d . . . . .
C16 C 0.3369(6) 1.2168(9) 0.4302(3) 0.050(2) Uani 1 1 d . . . . .
C40 C 0.6780(6) 0.8061(13) 0.5923(5) 0.063(3) Uani 1 1 d . . . . .
C42 C 0.6400(5) 0.3990(13) 0.5328(4) 0.059(2) Uani 1 1 d . . . . .
C17 C 0.2833(7) 1.2875(10) 0.4513(4) 0.059(2) Uani 1 1 d . . . . .
C38 C 0.8090(7) 0.8289(15) 0.6012(4) 0.067(3) Uani 1 1 d . . . . .
C31 C 0.4724(7) 0.7494(13) 0.6967(4) 0.064(3) Uani 1 1 d . . . . .
C10 C 0.5274(6) 1.0360(10) 0.3709(4) 0.057(2) Uani 1 1 d . . . . .
C43 C 0.6315(7) 0.2766(16) 0.5087(5) 0.072(3) Uani 1 1 d . . . . .
C45 C 0.5626(6) 0.1948(14) 0.5670(6) 0.074(3) Uani 1 1 d . . . . .
C35 C 0.6816(6) 0.6693(11) 0.5990(3) 0.055(2) Uani 1 1 d . . . . .
C29 C 0.4447(10) 0.5444(12) 0.5104(5) 0.081(4) Uani 1 1 d . . . . .
H29 H 0.414375 0.495575 0.528104 0.097 Uiso 1 1 calc R . . . .
C14 C 0.4715(6) 1.2488(9) 0.3590(3) 0.053(2) Uani 1 1 d . . . . .
C36 C 0.7521(6) 0.6176(12) 0.6070(4) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.5950(6) 1.0935(12) 0.3672(4) 0.059(2) Uani 1 1 d . . . . .
C28 C 0.4394(11) 0.5508(10) 0.4570(5) 0.087(5) Uani 1 1 d . . . . .
H28 H 0.405073 0.506050 0.433908 0.105 Uiso 1 1 calc R . . . .
C2 C 0.3543(6) 1.015(2) 0.3089(3) 0.108(7) Uani 1 1 d . . . . .
C4 C 0.5862(11) 0.5933(13) 0.6899(4) 0.089(5) Uani 1 1 d . . . . .
C27 C 0.4954(10) 0.6364(14) 0.4465(6) 0.089(5) Uani 1 1 d . . . . .
H27 H 0.503912 0.659547 0.414863 0.107 Uiso 1 1 calc R . . . .
C23 C 0.3375(8) 0.812(2) 0.5130(5) 0.097(6) Uani 1 1 d . . . . .
H23 H 0.311513 0.770655 0.535305 0.116 Uiso 1 1 calc R . . . .
C30 C 0.5046(7) 0.6264(11) 0.5302(4) 0.061(3) Uani 1 1 d . . . . .
C44 C 0.5948(6) 0.1731(14) 0.5261(6) 0.073(3) Uani 1 1 d . . . . .
C47 C 0.6933(8) 1.2684(13) 0.7301(6) 0.081(4) Uani 1 1 d . . . . .
H47A H 0.738529 1.309862 0.746811 0.097 Uiso 1 1 calc R . . . .
H47B H 0.657902 1.338401 0.718850 0.097 Uiso 1 1 calc R . . . .
C18 C 0.2113(7) 1.2739(11) 0.4328(5) 0.059(2) Uani 1 1 d . . . . .
C32 C 0.4107(9) 0.833(2) 0.6674(4) 0.091(5) Uani 1 1 d . . . . .
H32A H 0.431899 0.908569 0.653347 0.136 Uiso 1 1 calc GR . . . .
H32B H 0.377585 0.862917 0.689151 0.136 Uiso 1 1 calc GR . . . .
H32C H 0.383604 0.779886 0.641329 0.136 Uiso 1 1 calc GR . . . .
C5 C 0.3335(6) 0.7344(15) 0.2686(4) 0.066(3) Uani 1 1 d . . . . .
C33 C 0.5257(9) 0.8457(15) 0.7301(6) 0.080(3) Uani 1 1 d . . . . .
H33A H 0.564997 0.795414 0.749208 0.120 Uiso 1 1 calc GR . . . .
H33B H 0.498486 0.892601 0.752008 0.120 Uiso 1 1 calc GR . . . .
H33C H 0.546418 0.908567 0.709574 0.120 Uiso 1 1 calc GR . . . .
C22 C 0.3235(6) 0.8012(19) 0.4603(4) 0.079(4) Uani 1 1 d . . . . .
H22 H 0.285990 0.750313 0.442179 0.095 Uiso 1 1 calc R . . . .
C6 C 0.3320(9) 0.5981(13) 0.2914(5) 0.075(3) Uani 1 1 d . . . . .
H6A H 0.377502 0.583027 0.313682 0.113 Uiso 1 1 calc GR . . . .
H6B H 0.326497 0.531852 0.265657 0.113 Uiso 1 1 calc GR . . . .
H6C H 0.290881 0.592290 0.309288 0.113 Uiso 1 1 calc GR . . . .
C8 C 0.3984(8) 0.745(2) 0.2390(5) 0.092(5) Uani 1 1 d . . . . .
H8A H 0.394336 0.826806 0.220494 0.138 Uiso 1 1 calc GR . . . .
H8B H 0.396737 0.671040 0.216523 0.138 Uiso 1 1 calc GR . . . .
H8C H 0.444654 0.743782 0.261449 0.138 Uiso 1 1 calc GR . . . .
B1 B 0.3778(6) 1.0463(11) 0.3650(3) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.4011(11) 0.9033(13) 0.5251(5) 0.096(6) Uani 1 1 d . . . . .
H24 H 0.423181 0.930261 0.556610 0.115 Uiso 1 1 calc R . . . .
C26 C 0.5381(7) 0.6835(19) 0.4927(5) 0.085(5) Uani 1 1 d . . . . .
H26 H 0.579160 0.739757 0.496556 0.102 Uiso 1 1 calc R . . . .
C34 C 0.4359(8) 0.6538(18) 0.7271(5) 0.080(4) Uani 1 1 d . . . . .
H34A H 0.395484 0.610148 0.706281 0.120 Uiso 1 1 calc GR . . . .
H34B H 0.417191 0.701317 0.752975 0.120 Uiso 1 1 calc GR . . . .
H34C H 0.471366 0.588457 0.741428 0.120 Uiso 1 1 calc GR . . . .
C21 C 0.3752(7) 0.8791(13) 0.4400(5) 0.071(3) Uani 1 1 d . . . . .
C7 C 0.2594(9) 0.766(3) 0.2371(5) 0.149(12) Uani 1 1 d . . . . .
H7A H 0.219971 0.742076 0.254744 0.223 Uiso 1 1 calc GR . . . .
H7B H 0.254616 0.716770 0.206615 0.223 Uiso 1 1 calc GR . . . .
H7C H 0.256821 0.859882 0.229845 0.223 Uiso 1 1 calc GR . . . .
B2 B 0.6108(7) 0.5707(13) 0.6025(4) 0.057(3) Uani 1 1 d . . . . .
C25 C 0.4218(10) 0.9409(9) 0.4802(7) 0.093(5) Uani 1 1 d . . . . .
H25 H 0.460685 0.998543 0.477061 0.112 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
Fe1 C29 2.058(13) . ?
Fe1 C28 2.060(10) . ?
Fe1 C27 2.037(10) . ?
Fe1 C23 2.050(11) . ?
Fe1 C30 2.030(12) . ?
Fe1 C22 2.022(11) . ?
Fe1 C24 2.074(11) . ?
Fe1 C26 2.064(11) . ?
Fe1 C21 2.032(13) . ?
Fe1 C25 2.047(10) . ?
Cl1 C47 1.787(18) . ?
Cl2 C47 1.722(18) . ?
F10 C20 1.350(12) . ?
F15 C46 1.332(15) . ?
F5 C14 1.341(12) . ?
F16 C36 1.347(14) . ?
F3 C12 1.361(13) . ?
F6 C16 1.347(13) . ?
F18 C38 1.350(15) . ?
F11 C42 1.349(15) . ?
F17 C37 1.326(12) . ?
F20 C40 1.346(13) . ?
F4 C13 1.341(12) . ?
F1 C10 1.320(12) . ?
F7 C17 1.345(13) . ?
F9 C19 1.351(13) . ?
F2 C11 1.365(14) . ?
F19 C39 1.340(14) . ?
N4 C3 1.335(17) . ?
N4 C31 1.527(15) . ?
N4 C4 1.60(2) . ?
F14 C45 1.346(18) . ?
N1 C1 1.316(14) . ?
N1 C2 1.78(2) . ?
N1 C5 1.502(16) . ?
F8 C18 1.332(13) . ?
F12 C43 1.340(15) . ?
N2 C1 1.298(12) . ?
N2 B1 1.556(15) . ?
N2 C21 1.432(17) . ?
F13 C44 1.310(16) . ?
N3 C3 1.282(13) . ?
N3 C30 1.426(16) . ?
N3 B2 1.562(15) . ?
O3 C4 1.148(14) . ?
C41 C46 1.387(18) . ?
C41 C42 1.391(14) . ?
C41 B2 1.635(17) . ?
O1 C2 1.037(16) . ?
C15 C20 1.371(13) . ?
C15 C16 1.397(13) . ?
C15 B1 1.609(14) . ?
C20 C19 1.388(14) . ?
C1 H1 0.9300 . ?
O2 C4 1.222(17) . ?
O2 B2 1.536(15) . ?
C3 H3 0.9300 . ?
C46 C45 1.395(19) . ?
C9 C10 1.418(14) . ?
C9 C14 1.399(13) . ?
C9 B1 1.657(14) . ?
C19 C18 1.371(17) . ?
C12 C13 1.357(17) . ?
C12 C11 1.363(16) . ?
C37 C38 1.372(19) . ?
C37 C36 1.388(17) . ?
C39 C40 1.378(18) . ?
C39 C38 1.382(17) . ?
C13 C14 1.386(16) . ?
C16 C17 1.404(15) . ?
C40 C35 1.385(17) . ?
C42 C43 1.390(19) . ?
C17 C18 1.336(18) . ?
C31 C32 1.524(17) . ?
C31 C33 1.56(2) . ?
C31 C34 1.493(18) . ?
C10 C11 1.378(15) . ?
C43 C44 1.36(2) . ?
C45 C44 1.36(2) . ?
C35 C36 1.371(15) . ?
C35 B2 1.642(18) . ?
C29 H29 0.9300 . ?
C29 C28 1.447(19) . ?
C29 C30 1.41(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.40(2) . ?
C2 B1 1.556(12) . ?
C27 H27 0.9300 . ?
C27 C26 1.45(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.425(17) . ?
C23 C24 1.47(3) . ?
C30 C26 1.396(17) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C5 C6 1.51(2) . ?
C5 C8 1.541(16) . ?
C5 C7 1.515(17) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.41(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.39(3) . ?
C26 H26 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C21 C25 1.420(18) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C25 H25 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
C29 Fe1 C28 41.1(5) . . ?
C29 Fe1 C24 128.6(6) . . ?
C29 Fe1 C26 68.3(7) . . ?
C28 Fe1 C24 167.0(8) . . ?
C28 Fe1 C26 68.6(8) . . ?
C27 Fe1 C29 68.2(6) . . ?
C27 Fe1 C28 39.9(7) . . ?
C27 Fe1 C23 164.3(7) . . ?
C27 Fe1 C24 152.2(8) . . ?
C27 Fe1 C26 41.5(7) . . ?
C27 Fe1 C25 119.0(8) . . ?
C23 Fe1 C29 108.4(8) . . ?
C23 Fe1 C28 127.6(8) . . ?
C23 Fe1 C24 41.8(8) . . ?
C23 Fe1 C26 153.1(6) . . ?
C30 Fe1 C29 40.2(6) . . ?
C30 Fe1 C28 67.9(6) . . ?
C30 Fe1 C27 67.8(5) . . ?
C30 Fe1 C23 120.4(5) . . ?
C30 Fe1 C24 109.4(5) . . ?
C30 Fe1 C26 39.8(5) . . ?
C30 Fe1 C21 164.6(5) . . ?
C30 Fe1 C25 128.1(6) . . ?
C22 Fe1 C29 119.6(8) . . ?
C22 Fe1 C28 107.6(7) . . ?
C22 Fe1 C27 126.1(6) . . ?
C22 Fe1 C23 41.0(5) . . ?
C22 Fe1 C30 154.3(6) . . ?
C22 Fe1 C24 69.0(6) . . ?
C22 Fe1 C26 164.4(5) . . ?
C22 Fe1 C21 40.6(7) . . ?
C22 Fe1 C25 67.9(7) . . ?
C26 Fe1 C24 118.1(8) . . ?
C21 Fe1 C29 152.9(6) . . ?
C21 Fe1 C28 117.7(5) . . ?
C21 Fe1 C27 106.6(5) . . ?
C21 Fe1 C23 68.9(6) . . ?
C21 Fe1 C24 68.5(5) . . ?
C21 Fe1 C26 126.5(6) . . ?
C21 Fe1 C25 40.8(5) . . ?
C25 Fe1 C29 165.3(6) . . ?
C25 Fe1 C28 152.2(7) . . ?
C25 Fe1 C23 68.1(9) . . ?
C25 Fe1 C24 39.4(8) . . ?
C25 Fe1 C26 108.0(8) . . ?
C3 N4 C31 120.3(8) . . ?
C3 N4 C4 125.5(8) . . ?
C31 N4 C4 114.2(8) . . ?
C1 N1 C2 101.8(7) . . ?
C1 N1 C5 124.0(8) . . ?
C5 N1 C2 134.2(8) . . ?
C1 N2 B1 113.6(8) . . ?
C1 N2 C21 119.2(10) . . ?
C21 N2 B1 125.1(8) . . ?
C3 N3 C30 121.2(9) . . ?
C3 N3 B2 118.0(10) . . ?
C30 N3 B2 120.5(8) . . ?
C46 C41 C42 113.2(11) . . ?
C46 C41 B2 121.6(9) . . ?
C42 C41 B2 124.8(11) . . ?
C20 C15 C16 114.4(9) . . ?
C20 C15 B1 121.0(8) . . ?
C16 C15 B1 124.4(8) . . ?
F10 C20 C15 120.2(8) . . ?
F10 C20 C19 116.5(9) . . ?
C15 C20 C19 123.3(9) . . ?
N1 C1 H1 119.9 . . ?
N2 C1 N1 120.3(9) . . ?
N2 C1 H1 119.9 . . ?
C4 O2 B2 130.6(11) . . ?
N4 C3 H3 118.5 . . ?
N3 C3 N4 123.1(10) . . ?
N3 C3 H3 118.5 . . ?
F15 C46 C41 119.9(10) . . ?
F15 C46 C45 115.2(11) . . ?
C41 C46 C45 124.8(12) . . ?
C10 C9 B1 123.3(8) . . ?
C14 C9 C10 114.3(9) . . ?
C14 C9 B1 122.0(8) . . ?
F9 C19 C20 119.7(10) . . ?
F9 C19 C18 120.2(10) . . ?
C18 C19 C20 120.1(10) . . ?
F3 C12 C11 119.3(10) . . ?
C13 C12 F3 121.3(9) . . ?
C13 C12 C11 119.4(9) . . ?
F17 C37 C38 118.8(10) . . ?
F17 C37 C36 122.3(11) . . ?
C38 C37 C36 118.8(9) . . ?
F19 C39 C40 121.3(10) . . ?
F19 C39 C38 120.2(11) . . ?
C40 C39 C38 118.5(11) . . ?
F4 C13 C12 120.9(10) . . ?
F4 C13 C14 119.1(10) . . ?
C12 C13 C14 119.9(9) . . ?
F6 C16 C15 120.8(9) . . ?
F6 C16 C17 116.5(8) . . ?
C15 C16 C17 122.7(10) . . ?
F20 C40 C39 115.4(11) . . ?
F20 C40 C35 120.5(10) . . ?
C39 C40 C35 124.0(10) . . ?
F11 C42 C41 119.2(11) . . ?
F11 C42 C43 118.4(10) . . ?
C43 C42 C41 122.4(12) . . ?
F7 C17 C16 119.6(11) . . ?
C18 C17 F7 120.3(10) . . ?
C18 C17 C16 120.0(10) . . ?
F18 C38 C37 122.2(11) . . ?
F18 C38 C39 117.7(13) . . ?
C37 C38 C39 120.0(11) . . ?
N4 C31 C33 108.6(10) . . ?
C32 C31 N4 111.0(8) . . ?
C32 C31 C33 107.7(12) . . ?
C34 C31 N4 111.4(11) . . ?
C34 C31 C32 106.6(12) . . ?
C34 C31 C33 111.5(10) . . ?
F1 C10 C9 119.8(9) . . ?
F1 C10 C11 118.5(9) . . ?
C11 C10 C9 121.6(9) . . ?
F12 C43 C42 119.2(14) . . ?
F12 C43 C44 118.7(13) . . ?
C44 C43 C42 122.0(11) . . ?
F14 C45 C46 121.2(13) . . ?
F14 C45 C44 119.1(13) . . ?
C44 C45 C46 119.7(14) . . ?
C40 C35 B2 125.7(9) . . ?
C36 C35 C40 114.8(10) . . ?
C36 C35 B2 119.3(10) . . ?
Fe1 C29 H29 126.4 . . ?
C28 C29 Fe1 69.5(7) . . ?
C28 C29 H29 126.8 . . ?
C30 C29 Fe1 68.8(6) . . ?
C30 C29 H29 126.8 . . ?
C30 C29 C28 106.4(13) . . ?
F5 C14 C9 119.0(9) . . ?
F5 C14 C13 117.7(9) . . ?
C13 C14 C9 123.3(10) . . ?
F16 C36 C37 114.5(9) . . ?
F16 C36 C35 121.6(10) . . ?
C35 C36 C37 123.9(11) . . ?
F2 C11 C10 119.5(10) . . ?
C12 C11 F2 119.1(9) . . ?
C12 C11 C10 121.4(10) . . ?
Fe1 C28 H28 126.9 . . ?
C29 C28 Fe1 69.3(7) . . ?
C29 C28 H28 126.2 . . ?
C27 C28 Fe1 69.1(6) . . ?
C27 C28 C29 107.6(15) . . ?
C27 C28 H28 126.2 . . ?
O1 C2 N1 106.5(13) . . ?
O1 C2 B1 150(2) . . ?
B1 C2 N1 102.1(12) . . ?
O3 C4 N4 116.1(14) . . ?
O3 C4 O2 135.4(18) . . ?
O2 C4 N4 107.7(10) . . ?
Fe1 C27 H27 125.0 . . ?
C28 C27 Fe1 70.9(6) . . ?
C28 C27 H27 125.4 . . ?
C28 C27 C26 109.1(12) . . ?
C26 C27 Fe1 70.3(6) . . ?
C26 C27 H27 125.4 . . ?
Fe1 C23 H23 126.4 . . ?
C22 C23 Fe1 68.4(6) . . ?
C22 C23 H23 126.8 . . ?
C22 C23 C24 106.5(16) . . ?
C24 C23 Fe1 70.0(8) . . ?
C24 C23 H23 126.8 . . ?
N3 C30 Fe1 132.1(7) . . ?
C29 C30 Fe1 70.9(8) . . ?
C29 C30 N3 123.6(10) . . ?
C26 C30 Fe1 71.4(7) . . ?
C26 C30 N3 124.4(13) . . ?
C26 C30 C29 111.3(13) . . ?
F13 C44 C43 119.8(13) . . ?
F13 C44 C45 122.4(14) . . ?
C45 C44 C43 117.8(12) . . ?
Cl1 C47 H47A 109.6 . . ?
Cl1 C47 H47B 109.6 . . ?
Cl2 C47 Cl1 110.4(7) . . ?
Cl2 C47 H47A 109.6 . . ?
Cl2 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
F8 C18 C19 120.4(11) . . ?
F8 C18 C17 120.1(11) . . ?
C17 C18 C19 119.4(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C5 C6 110.0(8) . . ?
N1 C5 C8 106.2(12) . . ?
N1 C5 C7 107.5(14) . . ?
C6 C5 C8 110.3(12) . . ?
C6 C5 C7 110.6(16) . . ?
C7 C5 C8 112.2(11) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Fe1 C22 H22 125.6 . . ?
C23 C22 Fe1 70.6(7) . . ?
C23 C22 H22 125.3 . . ?
C21 C22 Fe1 70.1(6) . . ?
C21 C22 C23 109.4(14) . . ?
C21 C22 H22 125.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 B1 C15 106.4(8) . . ?
N2 B1 C9 114.9(7) . . ?
C15 B1 C9 116.1(7) . . ?
C2 B1 N2 102.0(11) . . ?
C2 B1 C15 114.2(9) . . ?
C2 B1 C9 102.5(8) . . ?
Fe1 C24 H24 127.4 . . ?
C23 C24 Fe1 68.3(6) . . ?
C23 C24 H24 126.7 . . ?
C25 C24 Fe1 69.2(7) . . ?
C25 C24 C23 106.6(11) . . ?
C25 C24 H24 126.7 . . ?
Fe1 C26 H26 127.3 . . ?
C27 C26 Fe1 68.3(7) . . ?
C27 C26 H26 127.2 . . ?
C30 C26 Fe1 68.8(6) . . ?
C30 C26 C27 105.5(15) . . ?
C30 C26 H26 127.2 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C21 Fe1 130.5(7) . . ?
C22 C21 Fe1 69.3(8) . . ?
C22 C21 N2 127.8(10) . . ?
C22 C21 C25 107.0(13) . . ?
C25 C21 Fe1 70.2(7) . . ?
C25 C21 N2 124.9(14) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 B2 C41 105.0(9) . . ?
N3 B2 C35 113.9(10) . . ?
C41 B2 C35 117.4(8) . . ?
O2 B2 N3 110.9(8) . . ?
O2 B2 C41 105.6(9) . . ?
O2 B2 C35 103.7(9) . . ?
Fe1 C25 H25 126.5 . . ?
C24 C25 Fe1 71.3(7) . . ?
C24 C25 C21 110.5(15) . . ?
C24 C25 H25 124.7 . . ?
C21 C25 Fe1 69.1(7) . . ?
C21 C25 H25 124.7 . . ?

_olex2_exptl_crystal_mounting_method 
'Coated in paratone oil and mounted on a Nylon loop'
_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 3.779
_oxdiff_exptl_absorpt_empirical_full_min 0.598
####################################################################### 
# 
# 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_fctbupiers3abs
_database_code_depnum_ccdc_archive 'CCDC 1969191'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H29 B3 F30 Fe N4'
_chemical_formula_sum            'C56 H29 B3 F30 Fe N4'
_chemical_formula_weight         1416.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         C56H29B3F30FeN4
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'
# start Validation Reply Form
_vrf_PLAT222_fctbupiers3abs      
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.8 Ratio 
RESPONSE: ...
;
_vrf_PLAT303_fctbupiers3abs      
;
PROBLEM: Full Occupancy Atom H1A       with # Connections       2.00 Check 
RESPONSE: Bridging hydrogen between boron centers
;
_vrf_PLAT434_fctbupiers3abs      
;
PROBLEM: Short Inter HL..HL Contact F9       ..F12              2.58 Ang.  
RESPONSE: The structure is relatively congested around the 2 boron centers hence the short contact
;
_vrf_PLAT911_fctbupiers3abs      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         25 Report
RESPONSE: ...
;
_vrf_PLAT934_fctbupiers3abs      
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check 
RESPONSE: ...
;
# end Validation Reply Form
_cell_length_a                   12.1902(6)
_cell_length_b                   15.3611(6)
_cell_length_c                   17.1353(5)
_cell_angle_alpha                100.918(3)
_cell_angle_beta                 100.128(4)
_cell_angle_gamma                103.954(4)
_cell_volume                     2973.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13172
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      75.5060
_cell_measurement_theta_min      4.8620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1408
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'From toluene/pentane mixture at room temperature'
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.668
_diffrn_reflns_theta_min         2.700
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  20.00   1.00   12.50    --  -41.59  38.00 -60.00   85
  2  ω    -66.00  31.00   1.00   12.50    --  -41.59  57.00  30.00   97
  3  ω    -69.00  29.00   1.00   12.50    --  -41.59  77.00 150.00   98
  4  ω     58.00 112.00   1.00   12.50    --   41.59  57.00 120.00   54
  5  ω     13.00  55.00   1.00   12.50    --   41.59  57.00 120.00   42
  6  ω     49.00  96.00   1.00   12.50    --   41.59-125.00 -30.00   47
  7  ω     37.00 113.00   1.00   27.50    --  112.00-111.00 -30.00   76
  8  ω     61.00 150.00   1.00   27.50    --  112.00 178.00   0.00   89
  9  ω    103.00 176.00   1.00   27.50    --  112.00 111.00 -30.00   73
 10  ω     48.00 136.00   1.00   27.50    --  112.00 -77.00 -37.00   88
 11  ω     36.00 113.00   1.00   27.50    --  112.00-111.00-150.00   77
 12  ω     36.00  62.00   1.00   27.50    --  112.00-111.00 120.00   26
 13  ω    103.00 172.00   1.00   27.50    --  112.00 111.00   0.00   69
 14  ω     88.00 178.00   1.00   27.50    --  112.00  45.00 150.00   90
 15  ω     58.00 143.00   1.00   27.50    --  112.00 178.00-120.00   85
 16  ω     77.00 113.00   1.00   27.50    --  112.00-111.00 120.00   36
 17  ω     86.00 121.00   1.00   27.50    --  112.00  30.00  60.00   35
 18  ω    134.00 162.00   1.00   27.50    --  112.00  30.00  60.00   28
 19  ω     40.00 138.00   1.00   27.50    --  112.00 -45.00 -60.00   98
 20  ω     79.00 174.00   1.00   27.50    --  112.00  77.00  90.00   95
;
_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      0.0550403000
_diffrn_orient_matrix_UB_12      0.0210227000
_diffrn_orient_matrix_UB_13      -0.0711535000
_diffrn_orient_matrix_UB_21      -0.1038106000
_diffrn_orient_matrix_UB_22      0.0333274000
_diffrn_orient_matrix_UB_23      -0.0342683000
_diffrn_orient_matrix_UB_31      0.0641852000
_diffrn_orient_matrix_UB_32      0.0989665000
_diffrn_orient_matrix_UB_33      0.0512407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10921
_reflns_number_total             12106
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (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         0.415
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.096
_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)+(0.0891P)²+0.3927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1431
_refine_special_details          
'Reflections >10 esd were omitted. Solvent mask was applied to remove the electron density contributed by a disordered pentane molecule'
_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:
 C34(H34), C35(H35), C1(H1), C31(H31), C36(H36), C33(H33), C37(H37), C38(H38),
 C32(H32)
2.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C5(H5A,H5B,
 H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27710(3) 0.69823(2) 0.10808(2) 0.02426(9) Uani 1 1 d . . . . .
F16 F 0.41229(11) 0.60642(8) 0.41871(7) 0.0310(3) Uani 1 1 d . . . . .
F11 F 0.70080(11) 0.57813(9) 0.38826(7) 0.0310(3) Uani 1 1 d . . . . .
F20 F 0.67809(11) 0.75355(8) 0.28106(8) 0.0315(3) Uani 1 1 d . . . . .
F10 F 0.23898(11) 0.52630(9) 0.28756(8) 0.0326(3) Uani 1 1 d . . . . .
F5 F 0.53206(11) 0.42492(10) 0.41366(8) 0.0343(3) Uani 1 1 d . . . . .
F17 F 0.47375(12) 0.76178(9) 0.53760(7) 0.0345(3) Uani 1 1 d . . . . .
F18 F 0.64528(13) 0.90908(9) 0.53449(9) 0.0402(3) Uani 1 1 d . . . . .
F25 F 0.36035(11) 0.87208(9) 0.38585(8) 0.0356(3) Uani 1 1 d . . . . .
F6 F 0.34699(12) 0.26461(9) 0.34409(9) 0.0368(3) Uani 1 1 d . . . . .
F15 F 0.57088(13) 0.53797(11) 0.10263(8) 0.0399(3) Uani 1 1 d . . . . .
F19 F 0.74693(12) 0.90358(9) 0.40375(9) 0.0391(3) Uani 1 1 d . . . . .
F1 F 0.50835(14) 0.33216(10) 0.12996(8) 0.0415(3) Uani 1 1 d . . . . .
F12 F 0.89498(12) 0.54090(11) 0.36405(9) 0.0427(3) Uani 1 1 d . . . . .
F26 F -0.09949(13) 0.75089(11) 0.16757(9) 0.0444(3) Uani 1 1 d . . . . .
F4 F 0.72562(13) 0.37400(12) 0.44500(10) 0.0476(4) Uani 1 1 d . . . . .
F24 F 0.56207(13) 0.99198(10) 0.39873(10) 0.0463(4) Uani 1 1 d . . . . .
F9 F 0.09479(13) 0.50817(11) 0.38660(10) 0.0453(3) Uani 1 1 d . . . . .
F13 F 0.93310(13) 0.50486(11) 0.21090(11) 0.0473(4) Uani 1 1 d . . . . .
F8 F 0.07138(14) 0.36738(12) 0.46401(10) 0.0480(4) Uani 1 1 d . . . . .
F7 F 0.20056(13) 0.24715(10) 0.44130(10) 0.0447(3) Uani 1 1 d . . . . .
F23 F 0.58243(15) 1.11573(10) 0.30418(12) 0.0532(4) Uani 1 1 d . . . . .
F3 F 0.80838(15) 0.29561(13) 0.31962(12) 0.0549(4) Uani 1 1 d . . . . .
F21 F 0.18410(14) 0.99930(12) 0.18340(10) 0.0484(4) Uani 1 1 d . . . . .
F30 F 0.11516(15) 1.04489(11) 0.34191(10) 0.0504(4) Uani 1 1 d . . . . .
F2 F 0.69684(16) 0.27645(12) 0.16255(11) 0.0548(4) Uani 1 1 d . . . . .
F22 F 0.39104(18) 1.11648(12) 0.19629(13) 0.0619(5) Uani 1 1 d . . . . .
F14 F 0.76774(16) 0.50601(13) 0.08172(9) 0.0519(4) Uani 1 1 d . . . . .
F27 F -0.28482(14) 0.81123(16) 0.14252(10) 0.0627(5) Uani 1 1 d . . . . .
N2 N 0.41612(15) 0.58074(11) 0.19349(10) 0.0237(3) Uani 1 1 d . . . . .
N3 N 0.12548(15) 0.75920(12) 0.22704(10) 0.0275(4) Uani 1 1 d . . . . .
N4 N 0.12217(15) 0.80447(12) 0.34784(10) 0.0258(3) Uani 1 1 d . . . . .
F29 F -0.0749(2) 1.10105(17) 0.32027(14) 0.0807(7) Uani 1 1 d . . . . .
N1 N 0.33794(16) 0.42049(12) 0.17095(11) 0.0286(4) Uani 1 1 d . . . . .
F28 F -0.2788(2) 0.9844(2) 0.22150(15) 0.0853(8) Uani 1 1 d . . . . .
C30 C 0.41570(17) 0.65982(14) 0.16110(12) 0.0239(4) Uani 1 1 d . . . . .
C24 C 0.54071(17) 0.67308(13) 0.34327(11) 0.0230(4) Uani 1 1 d . . . . .
C34 C 0.41584(18) 0.74815(14) 0.20644(12) 0.0266(4) Uani 1 1 d . . . . .
H34 H 0.411861 0.763555 0.260837 0.032 Uiso 1 1 calc R . . . .
C29 C 0.49284(17) 0.67920(13) 0.41123(12) 0.0238(4) Uani 1 1 d . . . . .
C28 C 0.52542(19) 0.75795(15) 0.47454(12) 0.0268(4) Uani 1 1 d . . . . .
C18 C 0.62530(18) 0.56132(13) 0.24713(12) 0.0245(4) Uani 1 1 d . . . . .
C35 C 0.12583(17) 0.61823(15) 0.12506(13) 0.0287(4) Uani 1 1 d . . . . .
H35 H 0.120959 0.575960 0.157541 0.034 Uiso 1 1 calc R . . . .
C1 C 0.34579(18) 0.49954(14) 0.14991(12) 0.0266(4) Uani 1 1 d . . . . .
H1 H 0.298270 0.498238 0.100639 0.032 Uiso 1 1 calc R . . . .
C19 C 0.71374(18) 0.56117(14) 0.31045(12) 0.0258(4) Uani 1 1 d . . . . .
C31 C 0.42243(18) 0.66510(15) 0.07967(12) 0.0278(4) Uani 1 1 d . . . . .
H31 H 0.423985 0.617360 0.037816 0.033 Uiso 1 1 calc R . . . .
C25 C 0.62616(17) 0.75186(14) 0.34411(12) 0.0250(4) Uani 1 1 d . . . . .
C27 C 0.61189(19) 0.83361(14) 0.47276(13) 0.0290(4) Uani 1 1 d . . . . .
C41 C 0.09659(19) 0.81371(14) 0.42941(12) 0.0282(4) Uani 1 1 d . . . . .
C36 C 0.12856(18) 0.59917(17) 0.04075(13) 0.0339(5) Uani 1 1 d . . . . .
H36 H 0.124307 0.542031 0.008327 0.041 Uiso 1 1 calc R . . . .
C23 C 0.6488(2) 0.54200(15) 0.17032(13) 0.0293(4) Uani 1 1 d . . . . .
C40 C 0.11725(18) 0.72938(14) 0.29440(12) 0.0275(4) Uani 1 1 d . . . . .
C11 C 0.56780(19) 0.38461(15) 0.34981(13) 0.0297(4) Uani 1 1 d . . . . .
C45 C 0.25921(19) 0.93122(14) 0.28645(13) 0.0285(4) Uani 1 1 d . . . . .
C50 C 0.36074(19) 0.93219(14) 0.33810(13) 0.0281(4) Uani 1 1 d . . . . .
C12 C 0.30502(17) 0.39958(14) 0.31368(13) 0.0269(4) Uani 1 1 d . . . . .
C26 C 0.66331(18) 0.83036(14) 0.40721(13) 0.0293(4) Uani 1 1 d . . . . .
C6 C 0.50547(18) 0.37619(14) 0.27040(13) 0.0275(4) Uani 1 1 d . . . . .
C33 C 0.42326(18) 0.80822(15) 0.15208(14) 0.0302(4) Uani 1 1 d . . . . .
H33 H 0.425689 0.870351 0.165103 0.036 Uiso 1 1 calc R . . . .
C17 C 0.23432(18) 0.45703(15) 0.32613(13) 0.0293(4) Uani 1 1 d . . . . .
C37 C 0.1389(2) 0.68247(19) 0.01516(13) 0.0363(5) Uani 1 1 d . . . . .
H37 H 0.143095 0.689672 -0.037006 0.044 Uiso 1 1 calc R . . . .
C38 C 0.14165(19) 0.75420(17) 0.08367(13) 0.0328(5) Uani 1 1 d . . . . .
H38 H 0.148565 0.815903 0.083992 0.039 Uiso 1 1 calc R . . . .
C39 C 0.13187(18) 0.71315(15) 0.15068(12) 0.0280(4) Uani 1 1 d . . . . .
C20 C 0.81605(18) 0.54269(15) 0.30013(14) 0.0312(4) Uani 1 1 d . . . . .
C15 C 0.1463(2) 0.37753(17) 0.41565(15) 0.0362(5) Uani 1 1 d . . . . .
C32 C 0.42629(19) 0.75666(16) 0.07467(14) 0.0325(4) Uani 1 1 d . . . . .
H32 H 0.430164 0.779388 0.028331 0.039 Uiso 1 1 calc R . . . .
C51 C 0.0194(2) 0.89521(17) 0.25565(13) 0.0322(4) Uani 1 1 d . . . . .
C49 C 0.4687(2) 0.99353(15) 0.34540(15) 0.0336(5) Uani 1 1 d . . . . .
C14 C 0.2115(2) 0.31689(16) 0.40430(15) 0.0348(5) Uani 1 1 d . . . . .
C16 C 0.15745(19) 0.44812(16) 0.37608(15) 0.0343(5) Uani 1 1 d . . . . .
C13 C 0.28915(18) 0.32846(15) 0.35433(14) 0.0309(4) Uani 1 1 d . . . . .
C21 C 0.8349(2) 0.52413(16) 0.22240(15) 0.0340(5) Uani 1 1 d . . . . .
C22 C 0.7514(2) 0.52466(16) 0.15778(14) 0.0351(5) Uani 1 1 d . . . . .
C46 C 0.2751(2) 0.99523(16) 0.23897(15) 0.0356(5) Uani 1 1 d . . . . .
C52 C -0.0870(2) 0.83943(19) 0.20565(14) 0.0365(5) Uani 1 1 d . . . . .
C48 C 0.4790(2) 1.05624(15) 0.29838(17) 0.0399(6) Uani 1 1 d . . . . .
C7 C 0.5547(2) 0.33933(15) 0.20948(14) 0.0315(4) Uani 1 1 d . . . . .
C44 C -0.0345(2) 0.79393(17) 0.41963(15) 0.0372(5) Uani 1 1 d . . . . .
H44A H -0.061371 0.837352 0.393375 0.056 Uiso 1 1 calc GR . . . .
H44B H -0.052252 0.799720 0.472458 0.056 Uiso 1 1 calc GR . . . .
H44C H -0.072446 0.732278 0.386908 0.056 Uiso 1 1 calc GR . . . .
C47 C 0.3821(2) 1.05672(16) 0.24409(18) 0.0422(6) Uani 1 1 d . . . . .
C42 C 0.1422(2) 0.74548(17) 0.47081(14) 0.0365(5) Uani 1 1 d . . . . .
H42A H 0.101048 0.683424 0.440354 0.055 Uiso 1 1 calc GR . . . .
H42B H 0.130593 0.753992 0.525410 0.055 Uiso 1 1 calc GR . . . .
H42C H 0.223638 0.756162 0.472679 0.055 Uiso 1 1 calc GR . . . .
C8 C 0.6539(2) 0.31098(17) 0.22466(16) 0.0384(5) Uani 1 1 d . . . . .
C56 C 0.0177(2) 0.98407(19) 0.29216(15) 0.0410(5) Uani 1 1 d . . . . .
C9 C 0.7107(2) 0.32022(18) 0.30415(17) 0.0400(5) Uani 1 1 d . . . . .
C43 C 0.1581(3) 0.91196(16) 0.47902(14) 0.0428(6) Uani 1 1 d . . . . .
H43A H 0.240598 0.922832 0.486207 0.064 Uiso 1 1 calc GR . . . .
H43B H 0.139200 0.920430 0.531495 0.064 Uiso 1 1 calc GR . . . .
H43C H 0.133456 0.954725 0.450729 0.064 Uiso 1 1 calc GR . . . .
C10 C 0.6675(2) 0.35921(17) 0.36735(15) 0.0363(5) Uani 1 1 d . . . . .
C2 C 0.2433(2) 0.33677(16) 0.11374(15) 0.0405(6) Uani 1 1 d . . . . .
C53 C -0.1861(2) 0.8685(2) 0.19216(15) 0.0464(6) Uani 1 1 d . . . . .
C5 C 0.2522(2) 0.24877(16) 0.13939(17) 0.0440(6) Uani 1 1 d . . . . .
H5A H 0.327108 0.240346 0.136907 0.066 Uiso 1 1 calc GR . . . .
H5B H 0.192694 0.196874 0.103213 0.066 Uiso 1 1 calc GR . . . .
H5C H 0.242340 0.253536 0.194266 0.066 Uiso 1 1 calc GR . . . .
B1 B 0.50933(19) 0.58366(15) 0.26724(12) 0.0221(4) Uani 1 1 d . . . . .
C4 C 0.1253(2) 0.34992(19) 0.1186(2) 0.0583(9) Uani 1 1 d . . . . .
H4A H 0.119049 0.360225 0.174479 0.087 Uiso 1 1 calc GR . . . .
H4B H 0.065583 0.295573 0.086531 0.087 Uiso 1 1 calc GR . . . .
H4C H 0.116515 0.402319 0.097902 0.087 Uiso 1 1 calc GR . . . .
C55 C -0.0801(3) 1.0147(2) 0.28167(19) 0.0544(7) Uani 1 1 d . . . . .
B3 B 0.1331(2) 0.86009(17) 0.27753(14) 0.0277(5) Uani 1 1 d . . . . .
B2 B 0.3979(2) 0.41860(15) 0.25795(14) 0.0251(4) Uani 1 1 d . . . . .
C54 C -0.1824(3) 0.9566(3) 0.23200(19) 0.0589(8) Uani 1 1 d . . . . .
C3 C 0.2613(3) 0.32766(19) 0.02662(16) 0.0604(9) Uani 1 1 d . . . . .
H3A H 0.247438 0.379504 0.007017 0.091 Uiso 1 1 calc GR . . . .
H3B H 0.208038 0.271512 -0.008370 0.091 Uiso 1 1 calc GR . . . .
H3C H 0.339558 0.326245 0.026607 0.091 Uiso 1 1 calc GR . . . .
H40 H 0.110(2) 0.6665(18) 0.3014(15) 0.025(6) Uiso 1 1 d . . . . .
H1A H 0.452(2) 0.5098(16) 0.2932(14) 0.019(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C30 2.043(2) . ?
Fe1 C34 2.042(2) . ?
Fe1 C35 2.056(2) . ?
Fe1 C31 2.069(2) . ?
Fe1 C36 2.049(2) . ?
Fe1 C33 2.047(2) . ?
Fe1 C37 2.036(2) . ?
Fe1 C38 2.054(2) . ?
Fe1 C39 2.075(2) . ?
Fe1 C32 2.053(2) . ?
F16 C29 1.342(2) . ?
F11 C19 1.354(2) . ?
F20 C25 1.346(2) . ?
F10 C17 1.350(3) . ?
F5 C11 1.346(3) . ?
F17 C28 1.342(2) . ?
F18 C27 1.336(2) . ?
F25 C50 1.344(3) . ?
F6 C13 1.342(3) . ?
F15 C23 1.345(3) . ?
F19 C26 1.342(2) . ?
F1 C7 1.353(3) . ?
F12 C20 1.334(3) . ?
F26 C52 1.352(3) . ?
F4 C10 1.342(3) . ?
F24 C49 1.337(3) . ?
F9 C16 1.339(3) . ?
F13 C21 1.339(2) . ?
F8 C15 1.339(3) . ?
F7 C14 1.336(3) . ?
F23 C48 1.342(3) . ?
F3 C9 1.333(3) . ?
F21 C46 1.351(3) . ?
F30 C56 1.349(3) . ?
F2 C8 1.343(3) . ?
F22 C47 1.339(3) . ?
F14 C22 1.341(3) . ?
F27 C53 1.338(3) . ?
N2 C30 1.429(3) . ?
N2 C1 1.325(3) . ?
N2 B1 1.529(3) . ?
N3 C40 1.331(3) . ?
N3 C39 1.389(3) . ?
N3 B3 1.598(3) . ?
N4 C41 1.473(3) . ?
N4 C40 1.311(3) . ?
N4 B3 1.610(3) . ?
F29 C55 1.347(4) . ?
N1 C1 1.317(3) . ?
N1 C2 1.535(3) . ?
N1 B2 1.549(3) . ?
F28 C54 1.340(3) . ?
C30 C34 1.430(3) . ?
C30 C31 1.428(3) . ?
C24 C29 1.389(3) . ?
C24 C25 1.389(3) . ?
C24 B1 1.620(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.429(3) . ?
C29 C28 1.385(3) . ?
C28 C27 1.377(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.389(3) . ?
C18 B1 1.611(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.427(3) . ?
C35 C39 1.421(3) . ?
C1 H1 0.9300 . ?
C19 C20 1.377(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.415(3) . ?
C25 C26 1.378(3) . ?
C27 C26 1.378(3) . ?
C41 C44 1.526(3) . ?
C41 C42 1.528(3) . ?
C41 C43 1.519(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.414(4) . ?
C23 C22 1.383(3) . ?
C40 B3 2.051(3) . ?
C40 H40 0.98(3) . ?
C11 C6 1.403(3) . ?
C11 C10 1.365(3) . ?
C45 C50 1.384(3) . ?
C45 C46 1.390(3) . ?
C45 B3 1.620(3) . ?
C50 C49 1.391(3) . ?
C12 C17 1.388(3) . ?
C12 C13 1.396(3) . ?
C12 B2 1.614(3) . ?
C6 C7 1.389(3) . ?
C6 B2 1.598(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.422(3) . ?
C17 C16 1.376(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.439(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.420(3) . ?
C20 C21 1.379(3) . ?
C15 C14 1.371(3) . ?
C15 C16 1.376(4) . ?
C32 H32 0.9300 . ?
C51 C52 1.395(3) . ?
C51 C56 1.397(3) . ?
C51 B3 1.614(3) . ?
C49 C48 1.365(4) . ?
C14 C13 1.387(3) . ?
C21 C22 1.369(4) . ?
C46 C47 1.391(4) . ?
C52 C53 1.383(3) . ?
C48 C47 1.371(4) . ?
C7 C8 1.381(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C8 C9 1.379(4) . ?
C56 C55 1.378(4) . ?
C9 C10 1.384(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C2 C5 1.520(3) . ?
C2 C4 1.514(4) . ?
C2 C3 1.532(4) . ?
C53 C54 1.382(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
B1 H1A 1.38(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C55 C54 1.370(5) . ?
B2 H1A 1.36(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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
C30 Fe1 C35 109.99(9) . . ?
C30 Fe1 C31 40.65(8) . . ?
C30 Fe1 C36 119.85(9) . . ?
C30 Fe1 C33 68.26(8) . . ?
C30 Fe1 C38 165.90(8) . . ?
C30 Fe1 C39 129.57(8) . . ?
C30 Fe1 C32 67.91(9) . . ?
C34 Fe1 C30 40.97(8) . . ?
C34 Fe1 C35 117.18(9) . . ?
C34 Fe1 C31 68.94(8) . . ?
C34 Fe1 C36 151.74(10) . . ?
C34 Fe1 C33 40.91(8) . . ?
C34 Fe1 C38 126.30(9) . . ?
C34 Fe1 C39 106.81(8) . . ?
C34 Fe1 C32 68.68(9) . . ?
C35 Fe1 C31 131.51(9) . . ?
C35 Fe1 C39 40.23(9) . . ?
C31 Fe1 C39 168.81(9) . . ?
C36 Fe1 C35 40.68(8) . . ?
C36 Fe1 C31 110.60(9) . . ?
C36 Fe1 C33 167.08(10) . . ?
C36 Fe1 C38 68.63(10) . . ?
C36 Fe1 C39 67.91(8) . . ?
C36 Fe1 C32 130.32(9) . . ?
C33 Fe1 C35 149.53(9) . . ?
C33 Fe1 C31 68.20(9) . . ?
C33 Fe1 C38 105.74(9) . . ?
C33 Fe1 C39 115.88(9) . . ?
C33 Fe1 C32 40.58(9) . . ?
C37 Fe1 C30 152.40(9) . . ?
C37 Fe1 C34 165.53(10) . . ?
C37 Fe1 C35 68.31(10) . . ?
C37 Fe1 C31 118.57(9) . . ?
C37 Fe1 C36 40.51(11) . . ?
C37 Fe1 C33 127.80(10) . . ?
C37 Fe1 C38 41.20(9) . . ?
C37 Fe1 C39 68.07(8) . . ?
C37 Fe1 C32 108.34(10) . . ?
C38 Fe1 C35 68.26(10) . . ?
C38 Fe1 C31 150.59(9) . . ?
C38 Fe1 C39 40.23(9) . . ?
C32 Fe1 C35 169.27(9) . . ?
C32 Fe1 C31 40.16(9) . . ?
C32 Fe1 C38 116.47(10) . . ?
C32 Fe1 C39 149.22(9) . . ?
C30 N2 B1 122.05(16) . . ?
C1 N2 C30 118.07(17) . . ?
C1 N2 B1 118.87(17) . . ?
C40 N3 C39 130.48(19) . . ?
C40 N3 B3 88.40(16) . . ?
C39 N3 B3 140.97(19) . . ?
C41 N4 B3 140.78(17) . . ?
C40 N4 C41 128.97(18) . . ?
C40 N4 B3 88.57(16) . . ?
C1 N1 C2 115.49(17) . . ?
C1 N1 B2 120.62(16) . . ?
C2 N1 B2 122.08(18) . . ?
N2 C30 Fe1 128.85(14) . . ?
N2 C30 C34 125.39(17) . . ?
N2 C30 C31 125.50(18) . . ?
C34 C30 Fe1 69.51(11) . . ?
C31 C30 Fe1 70.65(12) . . ?
C31 C30 C34 109.00(18) . . ?
C29 C24 B1 126.45(18) . . ?
C25 C24 C29 114.81(17) . . ?
C25 C24 B1 118.70(17) . . ?
Fe1 C34 H34 125.7 . . ?
C30 C34 Fe1 69.52(11) . . ?
C30 C34 H34 126.6 . . ?
C33 C34 Fe1 69.72(12) . . ?
C33 C34 C30 106.79(18) . . ?
C33 C34 H34 126.6 . . ?
F16 C29 C24 120.32(17) . . ?
F16 C29 C28 116.58(17) . . ?
C28 C29 C24 123.10(19) . . ?
F17 C28 C29 120.97(19) . . ?
F17 C28 C27 119.42(17) . . ?
C27 C28 C29 119.60(18) . . ?
C19 C18 B1 119.63(17) . . ?
C23 C18 C19 114.04(19) . . ?
C23 C18 B1 126.33(18) . . ?
Fe1 C35 H35 125.6 . . ?
C36 C35 Fe1 69.39(12) . . ?
C36 C35 H35 126.0 . . ?
C39 C35 Fe1 70.62(12) . . ?
C39 C35 H35 126.0 . . ?
C39 C35 C36 108.0(2) . . ?
N2 C1 H1 117.5 . . ?
N1 C1 N2 125.08(18) . . ?
N1 C1 H1 117.5 . . ?
F11 C19 C18 119.73(18) . . ?
F11 C19 C20 115.84(19) . . ?
C20 C19 C18 124.42(19) . . ?
Fe1 C31 H31 127.1 . . ?
C30 C31 Fe1 68.70(11) . . ?
C30 C31 H31 126.4 . . ?
C32 C31 Fe1 69.32(12) . . ?
C32 C31 C30 107.11(18) . . ?
C32 C31 H31 126.4 . . ?
F20 C25 C24 119.76(17) . . ?
F20 C25 C26 116.58(18) . . ?
C26 C25 C24 123.66(19) . . ?
F18 C27 C28 119.84(19) . . ?
F18 C27 C26 120.73(19) . . ?
C28 C27 C26 119.43(18) . . ?
N4 C41 C44 108.73(17) . . ?
N4 C41 C42 108.98(18) . . ?
N4 C41 C43 108.13(17) . . ?
C44 C41 C42 110.84(19) . . ?
C43 C41 C44 110.3(2) . . ?
C43 C41 C42 109.8(2) . . ?
Fe1 C36 H36 126.3 . . ?
C35 C36 Fe1 69.93(12) . . ?
C35 C36 H36 126.0 . . ?
C37 C36 Fe1 69.29(13) . . ?
C37 C36 C35 107.95(19) . . ?
C37 C36 H36 126.0 . . ?
F15 C23 C18 121.18(19) . . ?
F15 C23 C22 115.68(19) . . ?
C22 C23 C18 123.1(2) . . ?
N3 C40 B3 51.16(12) . . ?
N3 C40 H40 127.7(15) . . ?
N4 C40 N3 102.85(19) . . ?
N4 C40 B3 51.69(12) . . ?
N4 C40 H40 129.5(15) . . ?
B3 C40 H40 178.8(16) . . ?
F5 C11 C6 118.80(19) . . ?
F5 C11 C10 116.8(2) . . ?
C10 C11 C6 124.2(2) . . ?
C50 C45 C46 113.8(2) . . ?
C50 C45 B3 124.38(19) . . ?
C46 C45 B3 121.8(2) . . ?
F25 C50 C45 120.88(19) . . ?
F25 C50 C49 115.1(2) . . ?
C45 C50 C49 124.0(2) . . ?
C17 C12 C13 114.2(2) . . ?
C17 C12 B2 120.61(19) . . ?
C13 C12 B2 125.18(19) . . ?
F19 C26 C25 120.14(19) . . ?
F19 C26 C27 120.49(18) . . ?
C27 C26 C25 119.35(19) . . ?
C11 C6 B2 119.41(19) . . ?
C7 C6 C11 113.8(2) . . ?
C7 C6 B2 126.4(2) . . ?
Fe1 C33 H33 126.4 . . ?
C34 C33 Fe1 69.37(12) . . ?
C34 C33 H33 125.9 . . ?
C32 C33 Fe1 69.93(12) . . ?
C32 C33 C34 108.25(19) . . ?
C32 C33 H33 125.9 . . ?
F10 C17 C12 119.52(19) . . ?
F10 C17 C16 116.52(19) . . ?
C16 C17 C12 124.0(2) . . ?
Fe1 C37 H37 125.5 . . ?
C36 C37 Fe1 70.21(12) . . ?
C36 C37 H37 125.8 . . ?
C36 C37 C38 108.3(2) . . ?
C38 C37 Fe1 70.05(12) . . ?
C38 C37 H37 125.8 . . ?
Fe1 C38 H38 125.7 . . ?
C37 C38 Fe1 68.75(12) . . ?
C37 C38 H38 126.4 . . ?
C39 C38 Fe1 70.69(12) . . ?
C39 C38 C37 107.2(2) . . ?
C39 C38 H38 126.4 . . ?
N3 C39 Fe1 129.26(15) . . ?
N3 C39 C35 126.9(2) . . ?
N3 C39 C38 124.6(2) . . ?
C35 C39 Fe1 69.15(12) . . ?
C35 C39 C38 108.53(18) . . ?
C38 C39 Fe1 69.08(12) . . ?
F12 C20 C19 120.6(2) . . ?
F12 C20 C21 120.3(2) . . ?
C19 C20 C21 119.0(2) . . ?
F8 C15 C14 120.2(2) . . ?
F8 C15 C16 120.3(2) . . ?
C14 C15 C16 119.5(2) . . ?
Fe1 C32 H32 126.0 . . ?
C31 C32 Fe1 70.51(12) . . ?
C31 C32 C33 108.85(19) . . ?
C31 C32 H32 125.6 . . ?
C33 C32 Fe1 69.49(12) . . ?
C33 C32 H32 125.6 . . ?
C52 C51 C56 114.0(2) . . ?
C52 C51 B3 124.4(2) . . ?
C56 C51 B3 121.4(2) . . ?
F24 C49 C50 120.3(2) . . ?
F24 C49 C48 119.9(2) . . ?
C48 C49 C50 119.7(2) . . ?
F7 C14 C15 120.3(2) . . ?
F7 C14 C13 120.1(2) . . ?
C15 C14 C13 119.6(2) . . ?
F9 C16 C17 120.2(2) . . ?
F9 C16 C15 120.3(2) . . ?
C15 C16 C17 119.5(2) . . ?
F6 C13 C12 120.6(2) . . ?
F6 C13 C14 116.1(2) . . ?
C14 C13 C12 123.3(2) . . ?
F13 C21 C20 120.0(2) . . ?
F13 C21 C22 120.9(2) . . ?
C22 C21 C20 119.1(2) . . ?
F14 C22 C23 119.8(2) . . ?
F14 C22 C21 119.9(2) . . ?
C21 C22 C23 120.3(2) . . ?
F21 C46 C45 120.1(2) . . ?
F21 C46 C47 116.3(2) . . ?
C45 C46 C47 123.6(2) . . ?
F26 C52 C51 120.8(2) . . ?
F26 C52 C53 115.4(2) . . ?
C53 C52 C51 123.8(3) . . ?
F23 C48 C49 120.7(3) . . ?
F23 C48 C47 120.3(2) . . ?
C49 C48 C47 119.0(2) . . ?
F1 C7 C6 120.6(2) . . ?
F1 C7 C8 115.6(2) . . ?
C8 C7 C6 123.7(2) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F22 C47 C46 120.4(3) . . ?
F22 C47 C48 119.8(2) . . ?
C48 C47 C46 119.9(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F2 C8 C7 120.4(2) . . ?
F2 C8 C9 119.9(2) . . ?
C9 C8 C7 119.7(2) . . ?
F30 C56 C51 119.9(2) . . ?
F30 C56 C55 116.3(2) . . ?
C55 C56 C51 123.8(3) . . ?
F3 C9 C8 120.3(2) . . ?
F3 C9 C10 120.7(2) . . ?
C8 C9 C10 119.0(2) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F4 C10 C11 120.7(2) . . ?
F4 C10 C9 119.7(2) . . ?
C11 C10 C9 119.5(2) . . ?
C5 C2 N1 110.15(18) . . ?
C5 C2 C3 108.2(2) . . ?
C4 C2 N1 108.96(19) . . ?
C4 C2 C5 109.1(3) . . ?
C4 C2 C3 111.5(3) . . ?
C3 C2 N1 109.0(2) . . ?
F27 C53 C52 120.3(3) . . ?
F27 C53 C54 120.6(2) . . ?
C54 C53 C52 119.1(3) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 B1 C24 115.77(16) . . ?
N2 B1 C18 115.83(16) . . ?
N2 B1 H1A 100.0(10) . . ?
C24 B1 H1A 106.0(9) . . ?
C18 B1 C24 111.17(16) . . ?
C18 B1 H1A 106.4(10) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F29 C55 C56 120.1(3) . . ?
F29 C55 C54 120.4(3) . . ?
C54 C55 C56 119.6(3) . . ?
N3 B3 N4 80.18(15) . . ?
N3 B3 C40 40.44(10) . . ?
N3 B3 C45 110.56(17) . . ?
N3 B3 C51 115.92(18) . . ?
N4 B3 C40 39.74(10) . . ?
N4 B3 C45 116.15(17) . . ?
N4 B3 C51 110.15(18) . . ?
C45 B3 C40 121.31(17) . . ?
C51 B3 C40 120.58(17) . . ?
C51 B3 C45 118.11(19) . . ?
N1 B2 C12 111.32(17) . . ?
N1 B2 C6 119.87(18) . . ?
N1 B2 H1A 102.5(10) . . ?
C12 B2 H1A 99.3(10) . . ?
C6 B2 C12 118.32(18) . . ?
C6 B2 H1A 100.8(10) . . ?
F28 C54 C53 119.6(3) . . ?
F28 C54 C55 120.7(3) . . ?
C55 C54 C53 119.7(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_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 -0.469 0.000 0.000 401.6 79.3 ?

_olex2_exptl_crystal_mounting_method 
'Coated in Paratone oil. mounted on a nylon loop'
_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 4.945
_oxdiff_exptl_absorpt_empirical_full_min 0.612
####################################################################### 
# 
# 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_oepgfctbupiersco2
_database_code_depnum_ccdc_archive 'CCDC 1969194'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H28 B2 F20 Fe N4 O4, C H2 Cl2'
_chemical_formula_sum            'C47 H30 B2 Cl2 F20 Fe N4 O4'
_chemical_formula_weight         1243.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C47H30B2N4Fe1F20O4Cl2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3630(3)
_cell_length_b                   25.0739(5)
_cell_length_c                   10.4150(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.732(4)
_cell_angle_gamma                90
_cell_volume                     2437.88(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10741
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      75.4560
_cell_measurement_theta_min      3.4900
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    4.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1244
_exptl_crystal_recrystallization_method 
'Slow vapour diffusion of pentane into a dichloromethane solution'
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19493
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.736
_diffrn_reflns_theta_min         3.525
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_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  -2.00   1.00   17.50    --  -41.59 125.00  60.00   78
  2  ω   -111.00 -17.00   1.00   17.50    --  -41.59 -38.00-120.00   94
  3  ω   -115.00 -13.00   1.00   17.50    --  -41.59 -57.00   0.00  102
  4  ω   -102.00 -21.00   1.00   17.50    --  -41.59 -38.00 150.00   81
  5  ω     51.00  90.00   1.00   17.50    --   41.59-125.00 -30.00   39
  6  ω     37.00  64.00   1.00   50.00    --  112.00-111.00  30.00   27
  7  ω     49.00  76.00   1.00   50.00    --  112.00 -45.00 120.00   27
  8  ω     35.00 110.00   1.00   50.00    --  112.00 -94.00  60.00   75
  9  ω     36.00 113.00   1.00   50.00    --  112.00-111.00 -60.00   77
 10  ω    118.00 164.00   1.00   50.00    --  112.00 -15.00 -30.00   46
 11  ω     30.00 117.00   1.00   50.00    --  112.00 -15.00 -30.00   87
 12  ω     60.00 178.00   1.00   50.00    --  112.00  15.00   0.00  118
 13  ω     93.00 138.00   1.00   50.00    --  112.00 -45.00 120.00   45
 14  ω     40.00 133.00   1.00   50.00    --  112.00 -61.00 -90.00   93
 15  ω     79.00 113.00   1.00   50.00    --  112.00-111.00  30.00   34
 16  ω     44.00 132.00   1.00   50.00    --  112.00 -45.00  30.00   88
 17  ω     39.00 113.00   1.00   50.00    --  112.00-111.00-180.00   74
 18  ω     35.00 107.00   1.00   50.00    --  112.00 -94.00-150.00   72
 19  ω     68.00 161.00   1.00   50.00    --  112.00 -15.00 120.00   93
 20  ω     30.00  57.00   1.00   50.00    --  112.00 -15.00 120.00   27
;
_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      -0.0677012000
_diffrn_orient_matrix_UB_12      -0.0535171000
_diffrn_orient_matrix_UB_13      0.0107354000
_diffrn_orient_matrix_UB_21      -0.0345788000
_diffrn_orient_matrix_UB_22      -0.0122756000
_diffrn_orient_matrix_UB_23      -0.1565680000
_diffrn_orient_matrix_UB_31      0.1464481000
_diffrn_orient_matrix_UB_32      -0.0275913000
_diffrn_orient_matrix_UB_33      0.0483109000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                8916
_reflns_number_total             9626
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (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         0.327
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 3638 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         9626
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.088
_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)+(0.0645P)²+0.8062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C1(H1), C24(H24), C23(H23), C27(H27), C25(H25), C26(H26), C20(H20),
 C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C6(H6A,H6B,H6C), C33(H33A,H33B,H33C), C5(H5A,H5B,H5C),
 C34(H34A,H34B,H34C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.64947(7) 0.49868(3) 0.78065(7) 0.01452(14) Uani 1 1 d . . . . .
Cl2 Cl -0.11237(17) 0.33083(8) 0.1452(2) 0.0503(4) Uani 1 1 d . . . . .
Cl1 Cl 0.01526(19) 0.27421(7) 0.4150(2) 0.0515(4) Uani 1 1 d . . . . .
F16 F 0.6060(3) 0.37265(11) 0.1647(3) 0.0231(6) Uani 1 1 d . . . . .
F15 F 0.6652(3) 0.47890(12) 0.2786(3) 0.0274(6) Uani 1 1 d . . . . .
F20 F 0.3848(3) 0.41112(13) 0.4688(3) 0.0286(6) Uani 1 1 d . . . . .
F10 F 0.5574(3) 0.64405(12) 1.1244(3) 0.0281(6) Uani 1 1 d . . . . .
F19 F 0.1321(3) 0.41260(14) 0.2443(4) 0.0350(7) Uani 1 1 d . . . . .
F5 F 0.0786(3) 0.64595(14) 0.7650(4) 0.0333(7) Uani 1 1 d . . . . .
F6 F 0.1597(3) 0.54218(12) 0.8120(3) 0.0289(6) Uani 1 1 d . . . . .
F17 F 0.3485(4) 0.37195(12) -0.0586(3) 0.0300(6) Uani 1 1 d . . . . .
F11 F 0.9637(3) 0.35968(13) 0.6375(3) 0.0314(7) Uani 1 1 d . . . . .
F1 F 0.3857(3) 0.61318(13) 0.5446(3) 0.0309(6) Uani 1 1 d . . . . .
F7 F 0.1364(3) 0.50074(14) 1.0357(3) 0.0336(7) Uani 1 1 d . . . . .
F8 F 0.3248(3) 0.52662(12) 1.3046(3) 0.0304(7) Uani 1 1 d . . . . .
F18 F 0.1082(4) 0.38953(13) -0.0204(3) 0.0352(7) Uani 1 1 d . . . . .
F13 F 1.1624(3) 0.49157(15) 0.4598(3) 0.0358(7) Uani 1 1 d . . . . .
F14 F 0.8977(4) 0.52639(13) 0.2844(3) 0.0361(7) Uani 1 1 d . . . . .
F9 F 0.5376(4) 0.59865(13) 1.3469(3) 0.0332(7) Uani 1 1 d . . . . .
F3 F -0.1051(4) 0.63871(15) 0.2685(4) 0.0406(8) Uani 1 1 d . . . . .
F2 F 0.1612(4) 0.62153(14) 0.2896(3) 0.0377(8) Uani 1 1 d . . . . .
F4 F -0.1450(3) 0.64953(15) 0.5099(4) 0.0416(8) Uani 1 1 d . . . . .
F12 F 1.1935(4) 0.40662(16) 0.6346(4) 0.0413(8) Uani 1 1 d . . . . .
O3 O 0.6981(4) 0.32461(13) 0.4649(3) 0.0229(7) Uani 1 1 d . . . . .
O2 O 0.4013(4) 0.68652(13) 0.8624(4) 0.0230(7) Uani 1 1 d . . . . .
O1 O 0.5082(4) 0.76401(13) 0.8819(4) 0.0245(7) Uani 1 1 d . . . . .
O4 O 0.6735(5) 0.24165(14) 0.5217(4) 0.0351(9) Uani 1 1 d . . . . .
N1 N 0.6321(4) 0.68859(15) 0.8777(4) 0.0198(7) Uani 1 1 d . . . . .
N3 N 0.6730(4) 0.39770(15) 0.6065(4) 0.0191(7) Uani 1 1 d . . . . .
N2 N 0.5197(4) 0.60535(15) 0.8373(4) 0.0193(7) Uani 1 1 d . . . . .
N4 N 0.6279(5) 0.30957(16) 0.6461(4) 0.0219(8) Uani 1 1 d . . . . .
C41 C 0.8026(5) 0.41395(18) 0.4506(5) 0.0208(9) Uani 1 1 d . . . . .
C29 C 0.6503(5) 0.36097(19) 0.6834(5) 0.0205(9) Uani 1 1 d . . . . .
H29 H 0.649714 0.371190 0.768980 0.025 Uiso 1 1 calc R . . . .
C42 C 0.9419(6) 0.3989(2) 0.5410(5) 0.0249(10) Uani 1 1 d . . . . .
C36 C 0.4906(5) 0.38266(17) 0.1891(5) 0.0197(9) Uani 1 1 d . . . . .
C28 C 0.7081(5) 0.45126(18) 0.6574(5) 0.0203(9) Uani 1 1 d . . . . .
C2 C 0.5087(5) 0.71625(18) 0.8728(5) 0.0194(8) Uani 1 1 d . . . . .
C12 C 0.1030(5) 0.6371(2) 0.6499(6) 0.0255(10) Uani 1 1 d . . . . .
C37 C 0.3594(6) 0.38206(18) 0.0729(5) 0.0222(9) Uani 1 1 d . . . . .
C19 C 0.5398(5) 0.54906(18) 0.8510(5) 0.0214(9) Uani 1 1 d . . . . .
C46 C 0.7936(5) 0.45818(19) 0.3657(5) 0.0231(9) Uani 1 1 d . . . . .
C15 C 0.2399(5) 0.53646(19) 1.0569(6) 0.0235(9) Uani 1 1 d . . . . .
C10 C 0.0058(6) 0.6349(2) 0.3978(6) 0.0300(11) Uani 1 1 d . . . . .
C14 C 0.2520(5) 0.55964(19) 0.9422(5) 0.0218(9) Uani 1 1 d . . . . .
C11 C -0.0137(6) 0.6404(2) 0.5194(6) 0.0298(11) Uani 1 1 d . . . . .
C13 C 0.3533(5) 0.59858(18) 0.9569(5) 0.0201(9) Uani 1 1 d . . . . .
C32 C 0.5244(7) 0.3023(2) 0.8209(6) 0.0336(12) Uani 1 1 d . . . . .
H32A H 0.602464 0.321538 0.892884 0.050 Uiso 1 1 calc GR . . . .
H32B H 0.484323 0.278203 0.865490 0.050 Uiso 1 1 calc GR . . . .
H32C H 0.452172 0.327034 0.762124 0.050 Uiso 1 1 calc GR . . . .
C40 C 0.3837(6) 0.40183(19) 0.3409(5) 0.0232(9) Uani 1 1 d . . . . .
C30 C 0.6666(6) 0.28867(19) 0.5382(5) 0.0249(10) Uani 1 1 d . . . . .
C1 C 0.6297(5) 0.63553(18) 0.8641(5) 0.0197(9) Uani 1 1 d . . . . .
H1 H 0.714076 0.618944 0.874771 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3360(6) 0.5494(2) 1.1934(6) 0.0260(10) Uani 1 1 d . . . . .
C9 C 0.1409(6) 0.6255(2) 0.4089(6) 0.0278(10) Uani 1 1 d . . . . .
C24 C 0.6362(6) 0.4971(2) 0.5776(5) 0.0254(9) Uani 1 1 d . . . . .
H24 H 0.553489 0.497480 0.492065 0.031 Uiso 1 1 calc R . . . .
C7 C 0.2430(5) 0.62624(18) 0.6691(5) 0.0222(9) Uani 1 1 d . . . . .
C23 C 0.4448(5) 0.51001(19) 0.7585(6) 0.0277(11) Uani 1 1 d . . . . .
H23 H 0.364279 0.516430 0.673478 0.033 Uiso 1 1 calc R . . . .
C35 C 0.5094(5) 0.39202(18) 0.3286(5) 0.0207(9) Uani 1 1 d . . . . .
C3 C 0.7666(5) 0.7203(2) 0.9024(6) 0.0256(10) Uani 1 1 d . . . . .
C39 C 0.2490(5) 0.40196(19) 0.2253(6) 0.0251(10) Uani 1 1 d . . . . .
C45 C 0.9122(6) 0.4839(2) 0.3679(5) 0.0264(10) Uani 1 1 d . . . . .
C18 C 0.4482(5) 0.60947(18) 1.0976(5) 0.0227(9) Uani 1 1 d . . . . .
C44 C 1.0475(6) 0.4663(2) 0.4579(5) 0.0265(10) Uani 1 1 d . . . . .
C27 C 0.8329(5) 0.4677(2) 0.7811(6) 0.0254(10) Uani 1 1 d . . . . .
H27 H 0.898976 0.445533 0.850015 0.030 Uiso 1 1 calc R . . . .
C25 C 0.7160(6) 0.54255(19) 0.6545(6) 0.0254(10) Uani 1 1 d . . . . .
H25 H 0.693065 0.577981 0.628062 0.030 Uiso 1 1 calc R . . . .
C31 C 0.5788(6) 0.2709(2) 0.7295(6) 0.0272(10) Uani 1 1 d . . . . .
C26 C 0.8360(5) 0.5245(2) 0.7779(6) 0.0279(11) Uani 1 1 d . . . . .
H26 H 0.905192 0.546160 0.845384 0.033 Uiso 1 1 calc R . . . .
C8 C 0.2553(5) 0.6218(2) 0.5418(5) 0.0238(9) Uani 1 1 d . . . . .
C20 C 0.6499(7) 0.5229(2) 0.9701(5) 0.0289(11) Uani 1 1 d . . . . .
H20 H 0.725122 0.539119 1.046245 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6219(7) 0.4668(2) 0.9494(6) 0.0325(13) Uani 1 1 d . . . . .
H21 H 0.677006 0.439956 1.010179 0.039 Uiso 1 1 calc R . . . .
C43 C 1.0626(6) 0.4235(2) 0.5456(6) 0.0286(10) Uani 1 1 d . . . . .
C22 C 0.4970(6) 0.4590(2) 0.8216(7) 0.0305(11) Uani 1 1 d . . . . .
H22 H 0.455488 0.426192 0.784584 0.037 Uiso 1 1 calc R . . . .
C17 C 0.4418(6) 0.5862(2) 1.2150(5) 0.0244(9) Uani 1 1 d . . . . .
C6 C 0.8870(6) 0.6825(2) 0.9125(8) 0.0384(14) Uani 1 1 d . . . . .
H6A H 0.904550 0.656876 0.986760 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.972589 0.702673 0.933806 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.859114 0.664299 0.823332 0.058 Uiso 1 1 calc GR . . . .
C38 C 0.2377(6) 0.39130(19) 0.0912(5) 0.0253(10) Uani 1 1 d . . . . .
C33 C 0.4538(7) 0.2380(2) 0.6251(6) 0.0352(12) Uani 1 1 d . . . . .
H33A H 0.379620 0.261441 0.563175 0.053 Uiso 1 1 calc GR . . . .
H33B H 0.417142 0.215933 0.676966 0.053 Uiso 1 1 calc GR . . . .
H33C H 0.485974 0.215955 0.569406 0.053 Uiso 1 1 calc GR . . . .
C5 C 0.8176(6) 0.7502(2) 1.0433(6) 0.0300(11) Uani 1 1 d . . . . .
H5A H 0.744523 0.774621 1.039107 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.903355 0.769617 1.060362 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.837008 0.725190 1.119334 0.045 Uiso 1 1 calc GR . . . .
C47 C -0.1431(7) 0.2846(3) 0.2587(8) 0.0424(14) Uani 1 1 d . . . . .
H47A H -0.217059 0.298283 0.283268 0.051 Uiso 1 1 calc R . . . .
H47B H -0.176020 0.251009 0.209142 0.051 Uiso 1 1 calc R . . . .
C34 C 0.7047(7) 0.2360(2) 0.8232(6) 0.0350(12) Uani 1 1 d . . . . .
H34A H 0.732824 0.214038 0.764176 0.053 Uiso 1 1 calc GR . . . .
H34B H 0.677018 0.213750 0.882033 0.053 Uiso 1 1 calc GR . . . .
H34C H 0.783705 0.258167 0.882541 0.053 Uiso 1 1 calc GR . . . .
C4 C 0.7305(7) 0.7572(2) 0.7751(6) 0.0353(12) Uani 1 1 d . . . . .
H4A H 0.708466 0.736326 0.690929 0.053 Uiso 1 1 calc GR . . . .
H4B H 0.811110 0.779824 0.792064 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.649270 0.778798 0.762240 0.053 Uiso 1 1 calc GR . . . .
B2 B 0.6681(6) 0.3829(2) 0.4587(6) 0.0211(10) Uani 1 1 d . . . . .
B1 B 0.3751(6) 0.6287(2) 0.8278(6) 0.0213(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C28 2.026(5) . ?
Fe1 C19 2.036(4) . ?
Fe1 C24 2.060(4) . ?
Fe1 C23 2.051(5) . ?
Fe1 C27 2.052(5) . ?
Fe1 C25 2.049(5) . ?
Fe1 C26 2.051(5) . ?
Fe1 C20 2.063(5) . ?
Fe1 C21 2.061(5) . ?
Fe1 C22 2.063(5) . ?
Cl2 C47 1.780(7) . ?
Cl1 C47 1.758(7) . ?
F16 C36 1.350(5) . ?
F15 C46 1.347(6) . ?
F20 C40 1.348(5) . ?
F10 C18 1.355(6) . ?
F19 C39 1.337(6) . ?
F5 C12 1.346(6) . ?
F6 C14 1.348(6) . ?
F17 C37 1.348(5) . ?
F11 C42 1.354(6) . ?
F1 C8 1.357(6) . ?
F7 C15 1.340(6) . ?
F8 C16 1.341(6) . ?
F18 C38 1.341(6) . ?
F13 C44 1.341(6) . ?
F14 C45 1.342(6) . ?
F9 C17 1.337(6) . ?
F3 C10 1.341(6) . ?
F2 C9 1.351(6) . ?
F4 C11 1.341(6) . ?
F12 C43 1.337(6) . ?
O3 C30 1.311(6) . ?
O3 B2 1.489(6) . ?
O2 C2 1.305(6) . ?
O2 B1 1.491(6) . ?
O1 C2 1.201(6) . ?
O4 C30 1.198(6) . ?
N1 C2 1.436(6) . ?
N1 C1 1.337(6) . ?
N1 C3 1.526(6) . ?
N3 C29 1.307(6) . ?
N3 C28 1.432(6) . ?
N3 B2 1.563(6) . ?
N2 C19 1.425(6) . ?
N2 C1 1.294(6) . ?
N2 B1 1.571(6) . ?
N4 C29 1.337(6) . ?
N4 C30 1.446(6) . ?
N4 C31 1.527(6) . ?
C41 C42 1.391(7) . ?
C41 C46 1.396(7) . ?
C41 B2 1.630(7) . ?
C29 H29 0.9300 . ?
C42 C43 1.376(7) . ?
C36 C37 1.373(7) . ?
C36 C35 1.399(6) . ?
C28 C24 1.426(7) . ?
C28 C27 1.433(7) . ?
C12 C11 1.374(8) . ?
C12 C7 1.403(7) . ?
C37 C38 1.375(8) . ?
C19 C23 1.426(7) . ?
C19 C20 1.429(8) . ?
C46 C45 1.380(7) . ?
C15 C14 1.383(7) . ?
C15 C16 1.375(8) . ?
C10 C11 1.374(8) . ?
C10 C9 1.375(8) . ?
C14 C13 1.393(6) . ?
C13 C18 1.392(7) . ?
C13 B1 1.640(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31 1.520(7) . ?
C40 C35 1.385(7) . ?
C40 C39 1.392(7) . ?
C1 H1 0.9300 . ?
C16 C17 1.374(7) . ?
C9 C8 1.380(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.431(7) . ?
C7 C8 1.390(7) . ?
C7 B1 1.626(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.433(7) . ?
C35 B2 1.630(7) . ?
C3 C6 1.532(7) . ?
C3 C5 1.525(7) . ?
C3 C4 1.525(8) . ?
C39 C38 1.375(7) . ?
C45 C44 1.377(8) . ?
C18 C17 1.382(7) . ?
C44 C43 1.374(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.427(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.419(8) . ?
C31 C33 1.522(8) . ?
C31 C34 1.522(8) . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.434(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.410(9) . ?
C22 H22 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
C28 Fe1 C19 163.6(2) . . ?
C28 Fe1 C24 40.8(2) . . ?
C28 Fe1 C23 126.1(2) . . ?
C28 Fe1 C27 41.1(2) . . ?
C28 Fe1 C25 68.41(18) . . ?
C28 Fe1 C26 68.5(2) . . ?
C28 Fe1 C20 154.4(2) . . ?
C28 Fe1 C21 120.2(2) . . ?
C28 Fe1 C22 108.3(2) . . ?
C19 Fe1 C24 125.6(2) . . ?
C19 Fe1 C23 40.8(2) . . ?
C19 Fe1 C27 153.6(2) . . ?
C19 Fe1 C25 107.07(19) . . ?
C19 Fe1 C26 119.1(2) . . ?
C19 Fe1 C20 40.8(2) . . ?
C19 Fe1 C21 68.2(2) . . ?
C19 Fe1 C22 68.15(19) . . ?
C24 Fe1 C20 163.6(2) . . ?
C24 Fe1 C22 119.2(2) . . ?
C23 Fe1 C24 106.4(2) . . ?
C23 Fe1 C27 164.6(2) . . ?
C23 Fe1 C25 118.2(2) . . ?
C23 Fe1 C26 152.8(2) . . ?
C23 Fe1 C20 68.9(2) . . ?
C23 Fe1 C21 68.3(2) . . ?
C23 Fe1 C22 40.8(2) . . ?
C27 Fe1 C24 69.1(2) . . ?
C27 Fe1 C20 119.5(2) . . ?
C27 Fe1 C21 108.8(2) . . ?
C27 Fe1 C22 127.5(2) . . ?
C25 Fe1 C24 40.8(2) . . ?
C25 Fe1 C27 68.6(2) . . ?
C25 Fe1 C26 40.5(2) . . ?
C25 Fe1 C20 126.4(2) . . ?
C25 Fe1 C21 164.8(2) . . ?
C25 Fe1 C22 153.3(2) . . ?
C26 Fe1 C24 68.6(2) . . ?
C26 Fe1 C27 40.70(19) . . ?
C26 Fe1 C20 108.0(2) . . ?
C26 Fe1 C21 128.0(3) . . ?
C26 Fe1 C22 165.2(2) . . ?
C20 Fe1 C22 68.2(2) . . ?
C21 Fe1 C24 153.7(2) . . ?
C21 Fe1 C20 40.7(2) . . ?
C21 Fe1 C22 40.0(3) . . ?
C30 O3 B2 126.8(4) . . ?
C2 O2 B1 129.4(4) . . ?
C2 N1 C3 119.3(4) . . ?
C1 N1 C2 120.1(4) . . ?
C1 N1 C3 120.6(4) . . ?
C29 N3 C28 121.2(4) . . ?
C29 N3 B2 119.9(4) . . ?
C28 N3 B2 118.9(4) . . ?
C19 N2 B1 118.0(4) . . ?
C1 N2 C19 118.7(4) . . ?
C1 N2 B1 121.5(4) . . ?
C29 N4 C30 120.2(4) . . ?
C29 N4 C31 120.3(4) . . ?
C30 N4 C31 119.0(4) . . ?
C42 C41 C46 114.1(5) . . ?
C42 C41 B2 119.7(4) . . ?
C46 C41 B2 126.1(4) . . ?
N3 C29 N4 123.8(4) . . ?
N3 C29 H29 118.1 . . ?
N4 C29 H29 118.1 . . ?
F11 C42 C41 119.2(5) . . ?
F11 C42 C43 116.4(5) . . ?
C43 C42 C41 124.3(5) . . ?
F16 C36 C37 116.8(4) . . ?
F16 C36 C35 119.4(4) . . ?
C37 C36 C35 123.7(4) . . ?
N3 C28 Fe1 133.4(3) . . ?
N3 C28 C27 125.9(4) . . ?
C24 C28 Fe1 70.8(3) . . ?
C24 C28 N3 123.8(4) . . ?
C24 C28 C27 109.4(4) . . ?
C27 C28 Fe1 70.4(3) . . ?
O2 C2 N1 116.2(4) . . ?
O1 C2 O2 122.9(4) . . ?
O1 C2 N1 120.9(4) . . ?
F5 C12 C11 116.5(4) . . ?
F5 C12 C7 119.1(5) . . ?
C11 C12 C7 124.4(5) . . ?
F17 C37 C36 120.8(4) . . ?
F17 C37 C38 119.7(4) . . ?
C36 C37 C38 119.5(4) . . ?
N2 C19 Fe1 131.2(3) . . ?
N2 C19 C23 125.8(5) . . ?
N2 C19 C20 124.7(5) . . ?
C23 C19 Fe1 70.2(3) . . ?
C23 C19 C20 109.2(4) . . ?
C20 C19 Fe1 70.6(3) . . ?
F15 C46 C41 120.5(4) . . ?
F15 C46 C45 116.3(4) . . ?
C45 C46 C41 123.1(5) . . ?
F7 C15 C14 120.4(5) . . ?
F7 C15 C16 119.8(4) . . ?
C16 C15 C14 119.8(4) . . ?
F3 C10 C11 120.9(5) . . ?
F3 C10 C9 119.6(5) . . ?
C11 C10 C9 119.4(5) . . ?
F6 C14 C15 116.2(4) . . ?
F6 C14 C13 120.7(4) . . ?
C15 C14 C13 123.1(5) . . ?
F4 C11 C12 120.8(5) . . ?
F4 C11 C10 120.0(5) . . ?
C10 C11 C12 119.2(5) . . ?
C14 C13 B1 126.7(4) . . ?
C18 C13 C14 114.0(4) . . ?
C18 C13 B1 119.1(4) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
F20 C40 C35 121.2(5) . . ?
F20 C40 C39 115.4(4) . . ?
C35 C40 C39 123.4(4) . . ?
O3 C30 N4 115.3(4) . . ?
O4 C30 O3 123.2(4) . . ?
O4 C30 N4 121.5(4) . . ?
N1 C1 H1 117.3 . . ?
N2 C1 N1 125.4(4) . . ?
N2 C1 H1 117.3 . . ?
F8 C16 C15 119.7(5) . . ?
F8 C16 C17 120.5(5) . . ?
C17 C16 C15 119.7(5) . . ?
F2 C9 C10 119.6(5) . . ?
F2 C9 C8 120.6(5) . . ?
C10 C9 C8 119.7(5) . . ?
Fe1 C24 H24 127.3 . . ?
C28 C24 Fe1 68.3(3) . . ?
C28 C24 H24 126.7 . . ?
C28 C24 C25 106.7(4) . . ?
C25 C24 Fe1 69.2(3) . . ?
C25 C24 H24 126.7 . . ?
C12 C7 B1 120.0(4) . . ?
C8 C7 C12 113.4(5) . . ?
C8 C7 B1 126.0(4) . . ?
Fe1 C23 H23 126.0 . . ?
C19 C23 Fe1 69.0(3) . . ?
C19 C23 H23 126.5 . . ?
C19 C23 C22 106.9(5) . . ?
C22 C23 Fe1 70.1(3) . . ?
C22 C23 H23 126.5 . . ?
C36 C35 B2 118.4(4) . . ?
C40 C35 C36 114.4(5) . . ?
C40 C35 B2 126.7(4) . . ?
N1 C3 C6 110.3(4) . . ?
C5 C3 N1 109.1(4) . . ?
C5 C3 C6 107.9(5) . . ?
C5 C3 C4 112.9(4) . . ?
C4 C3 N1 108.0(4) . . ?
C4 C3 C6 108.7(5) . . ?
F19 C39 C40 120.3(5) . . ?
F19 C39 C38 120.4(5) . . ?
C38 C39 C40 119.3(5) . . ?
F14 C45 C46 120.8(5) . . ?
F14 C45 C44 119.3(5) . . ?
C44 C45 C46 119.9(5) . . ?
F10 C18 C13 119.1(4) . . ?
F10 C18 C17 116.4(4) . . ?
C17 C18 C13 124.4(5) . . ?
F13 C44 C45 119.6(5) . . ?
F13 C44 C43 121.0(5) . . ?
C43 C44 C45 119.4(5) . . ?
Fe1 C27 H27 126.8 . . ?
C28 C27 Fe1 68.5(3) . . ?
C28 C27 H27 126.7 . . ?
C26 C27 Fe1 69.6(3) . . ?
C26 C27 C28 106.6(5) . . ?
C26 C27 H27 126.7 . . ?
Fe1 C25 H25 126.1 . . ?
C24 C25 Fe1 70.0(3) . . ?
C24 C25 H25 125.7 . . ?
C26 C25 Fe1 69.8(3) . . ?
C26 C25 C24 108.7(4) . . ?
C26 C25 H25 125.7 . . ?
C32 C31 N4 109.5(4) . . ?
C33 C31 N4 109.1(4) . . ?
C33 C31 C32 107.2(5) . . ?
C34 C31 N4 109.0(4) . . ?
C34 C31 C32 110.1(5) . . ?
C34 C31 C33 111.9(5) . . ?
Fe1 C26 H26 126.5 . . ?
C27 C26 Fe1 69.7(3) . . ?
C27 C26 H26 125.7 . . ?
C25 C26 Fe1 69.7(3) . . ?
C25 C26 C27 108.6(5) . . ?
C25 C26 H26 125.7 . . ?
F1 C8 C9 116.5(4) . . ?
F1 C8 C7 119.7(4) . . ?
C9 C8 C7 123.8(5) . . ?
Fe1 C20 H20 126.7 . . ?
C19 C20 Fe1 68.6(3) . . ?
C19 C20 H20 126.7 . . ?
C19 C20 C21 106.7(5) . . ?
C21 C20 Fe1 69.6(3) . . ?
C21 C20 H20 126.7 . . ?
Fe1 C21 H21 126.1 . . ?
C20 C21 Fe1 69.7(3) . . ?
C20 C21 H21 125.6 . . ?
C22 C21 Fe1 70.1(3) . . ?
C22 C21 C20 108.7(5) . . ?
C22 C21 H21 125.6 . . ?
F12 C43 C42 121.0(5) . . ?
F12 C43 C44 119.8(5) . . ?
C44 C43 C42 119.2(5) . . ?
Fe1 C22 H22 126.8 . . ?
C23 C22 Fe1 69.2(3) . . ?
C23 C22 H22 125.7 . . ?
C21 C22 Fe1 69.9(3) . . ?
C21 C22 C23 108.5(5) . . ?
C21 C22 H22 125.7 . . ?
F9 C17 C16 120.5(4) . . ?
F9 C17 C18 120.8(5) . . ?
C16 C17 C18 118.7(5) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F18 C38 C37 120.4(4) . . ?
F18 C38 C39 119.9(5) . . ?
C37 C38 C39 119.7(5) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Cl2 C47 H47A 109.6 . . ?
Cl2 C47 H47B 109.6 . . ?
Cl1 C47 Cl2 110.4(3) . . ?
Cl1 C47 H47A 109.6 . . ?
Cl1 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 B2 N3 105.9(4) . . ?
O3 B2 C41 107.7(4) . . ?
O3 B2 C35 106.9(4) . . ?
N3 B2 C41 105.9(4) . . ?
N3 B2 C35 112.1(4) . . ?
C41 B2 C35 117.8(4) . . ?
O2 B1 N2 106.2(4) . . ?
O2 B1 C13 109.0(4) . . ?
O2 B1 C7 105.5(4) . . ?
N2 B1 C13 104.2(4) . . ?
N2 B1 C7 114.1(4) . . ?
C7 B1 C13 117.5(4) . . ?

_olex2_exptl_crystal_mounting_method 
'Coated in Paratone oil and mounted on a Nylon loop'
_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 1.936
_oxdiff_exptl_absorpt_empirical_full_min 0.667
####################################################################### 
# 
# 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_oepgfcpiers_piersabs
_database_code_depnum_ccdc_archive 'CCDC 1969192'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H30 B4 F40 Fe N4'
_chemical_formula_sum            'C68 H30 B4 F40 Fe N4'
_chemical_formula_weight         1762.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         C68H30B4F40Fe1N4
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8703(3)
_cell_length_b                   13.4644(3)
_cell_length_c                   20.3086(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.190(2)
_cell_angle_gamma                90
_cell_volume                     3754.06(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17697
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      75.5450
_cell_measurement_theta_min      3.9040
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.336
_exptl_absorpt_coefficient_mu    2.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30004
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Layering a concentrated dichloromethane solution with hexanes'
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29331
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.718
_diffrn_reflns_theta_min         3.219
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  30.00   1.00   12.00    --  -41.59  38.00  30.00   96
  2  ω    -93.00  -2.00   1.00   12.00    --  -41.59 125.00  30.00   91
  3  ω    -92.00  -6.00   1.00   12.00    --  -41.59 125.00 120.00   86
  4  ω   -107.00 -17.00   1.00   12.00    --  -41.59 -38.00-150.00   90
  5  ω     42.00  88.00   1.00   30.00    --  112.00-111.00  60.00   46
  6  ω     39.00 113.00   1.00   30.00    --  112.00-111.00 -30.00   74
  7  ω     75.00 144.00   1.00   30.00    --  112.00 -77.00 150.00   69
  8  ω     81.00 112.00   1.00   30.00    --  112.00-111.00-180.00   31
  9  ω    101.00 178.00   1.00   30.00    --  112.00 111.00  90.00   77
 10  ω     85.00 174.00   1.00   30.00    --  112.00  61.00-120.00   89
 11  ω     38.00 110.00   1.00   30.00    --  112.00-111.00  30.00   72
 12  ω     37.00  73.00   1.00   30.00    --  112.00-111.00-120.00   36
 13  ω     87.00 113.00   1.00   30.00    --  112.00-111.00-120.00   26
 14  ω     45.00 137.00   1.00   30.00    --  112.00 -61.00  60.00   92
 15  ω    127.00 178.00   1.00   30.00    --  112.00  45.00 150.00   51
 16  ω     90.00 116.00   1.00   30.00    --  112.00  45.00 150.00   26
 17  ω     86.00 175.00   1.00   30.00    --  112.00  45.00-180.00   89
 18  ω     37.00 113.00   1.00   30.00    --  112.00-111.00  90.00   76
 19  ω     84.00 162.00   1.00   30.00    --  112.00  61.00 -90.00   78
 20  ω     85.00 176.00   1.00   30.00    --  112.00  61.00-150.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0956926000
_diffrn_orient_matrix_UB_12      0.0561933000
_diffrn_orient_matrix_UB_13      -0.0039537000
_diffrn_orient_matrix_UB_21      0.0242219000
_diffrn_orient_matrix_UB_22      -0.0730047000
_diffrn_orient_matrix_UB_23      -0.0537316000
_diffrn_orient_matrix_UB_31      -0.0533602000
_diffrn_orient_matrix_UB_32      0.0677807000
_diffrn_orient_matrix_UB_33      -0.0545600000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7417
_reflns_number_total             7750
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.46 (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         1.372
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.038
_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)+(0.1322P)²+9.9981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2083
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C32(H32), C33(H33), C31(H31), C34(H34)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C)
;
_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 1.000000 0.500000 0.00878(17) Uani 1 2 d S T P . .
F16 F 0.79329(14) 0.53686(14) 0.35660(9) 0.0164(4) Uani 1 1 d . . . . .
F5 F 0.59402(13) 0.60832(14) 0.32083(9) 0.0180(4) Uani 1 1 d . . . . .
F1 F 0.77416(14) 0.83645(15) 0.20904(9) 0.0190(4) Uani 1 1 d . . . . .
F10 F 0.68167(14) 0.86962(16) 0.46687(9) 0.0198(4) Uani 1 1 d . . . . .
F15 F 1.01657(14) 0.66279(14) 0.46590(10) 0.0188(4) Uani 1 1 d . . . . .
F6 F 0.46835(13) 0.76015(16) 0.27747(9) 0.0199(4) Uani 1 1 d . . . . .
F20 F 0.96675(14) 0.82199(14) 0.30291(9) 0.0185(4) Uani 1 1 d . . . . .
F17 F 0.86650(16) 0.43519(15) 0.26185(10) 0.0237(4) Uani 1 1 d . . . . .
F14 F 1.04261(16) 0.56036(17) 0.57938(10) 0.0273(5) Uani 1 1 d . . . . .
F18 F 0.99130(16) 0.52534(16) 0.18851(10) 0.0244(4) Uani 1 1 d . . . . .
F2 F 0.77774(17) 0.70681(17) 0.11238(10) 0.0261(5) Uani 1 1 d . . . . .
F11 F 0.67566(14) 0.65821(17) 0.46851(10) 0.0247(4) Uani 1 1 d . . . . .
F19 F 1.03865(16) 0.71921(16) 0.21008(10) 0.0238(4) Uani 1 1 d . . . . .
F4 F 0.60684(16) 0.47592(16) 0.22526(11) 0.0257(5) Uani 1 1 d . . . . .
F3 F 0.69774(17) 0.52312(17) 0.11923(11) 0.0276(5) Uani 1 1 d . . . . .
F7 F 0.31856(14) 0.78451(18) 0.34388(11) 0.0276(5) Uani 1 1 d . . . . .
F8 F 0.34595(15) 0.85568(19) 0.47064(11) 0.0296(5) Uani 1 1 d . . . . .
F9 F 0.52879(16) 0.89761(17) 0.53118(10) 0.0269(5) Uani 1 1 d . . . . .
F13 F 0.8868(2) 0.50085(19) 0.63702(12) 0.0383(7) Uani 1 1 d . . . . .
F12 F 0.70329(19) 0.5506(2) 0.57958(12) 0.0397(6) Uani 1 1 d . . . . .
N1 N 0.73379(18) 0.90368(19) 0.33255(12) 0.0118(5) Uani 1 1 d . . . . .
N2 N 0.86449(17) 0.84651(19) 0.40877(12) 0.0108(5) Uani 1 1 d . . . . .
C1 C 0.8158(2) 0.9171(2) 0.37365(14) 0.0115(5) Uani 1 1 d . . . . .
H1 H 0.840804 0.981204 0.378035 0.014 Uiso 1 1 calc R . . . .
C30 C 0.9486(2) 0.8705(2) 0.45552(14) 0.0110(6) Uani 1 1 d . . . . .
C32 C 1.0497(2) 0.8768(2) 0.55507(15) 0.0142(6) Uani 1 1 d . . . . .
H32 H 1.072685 0.875060 0.600367 0.017 Uiso 1 1 calc R . . . .
C12 C 0.5832(2) 0.8122(2) 0.36919(15) 0.0126(6) Uani 1 1 d . . . . .
C33 C 1.1069(2) 0.8930(2) 0.50368(16) 0.0141(6) Uani 1 1 d . . . . .
H33 H 1.173630 0.904744 0.509573 0.017 Uiso 1 1 calc R . . . .
C13 C 0.4882(2) 0.7916(2) 0.34118(16) 0.0158(6) Uani 1 1 d . . . . .
C18 C 0.8449(2) 0.6701(2) 0.46358(14) 0.0131(6) Uani 1 1 d . . . . .
C31 C 0.9514(2) 0.8636(2) 0.52584(15) 0.0117(5) Uani 1 1 d . . . . .
H31 H 0.898581 0.852523 0.548386 0.014 Uiso 1 1 calc R . . . .
C17 C 0.5924(2) 0.8474(2) 0.43439(16) 0.0158(6) Uani 1 1 d . . . . .
C25 C 0.8561(2) 0.5841(2) 0.32241(15) 0.0129(6) Uani 1 1 d . . . . .
C6 C 0.6760(2) 0.7326(2) 0.26800(14) 0.0128(6) Uani 1 1 d . . . . .
C29 C 0.9412(2) 0.7261(2) 0.29666(14) 0.0131(6) Uani 1 1 d . . . . .
C23 C 0.9370(2) 0.6394(2) 0.49387(16) 0.0154(6) Uani 1 1 d . . . . .
C34 C 1.0453(2) 0.8885(2) 0.44168(15) 0.0122(6) Uani 1 1 d . . . . .
H34 H 1.064349 0.895900 0.399852 0.015 Uiso 1 1 calc R . . . .
C24 C 0.8795(2) 0.6828(2) 0.33685(14) 0.0119(6) Uani 1 1 d . . . . .
C7 C 0.7249(2) 0.7512(2) 0.21393(16) 0.0158(6) Uani 1 1 d . . . . .
C28 C 0.9797(2) 0.6736(2) 0.24755(15) 0.0157(6) Uani 1 1 d . . . . .
C22 C 0.9523(3) 0.5847(3) 0.55202(16) 0.0203(7) Uani 1 1 d . . . . .
C11 C 0.6362(2) 0.6380(2) 0.26843(15) 0.0151(6) Uani 1 1 d . . . . .
C16 C 0.5145(2) 0.8617(2) 0.46885(16) 0.0181(6) Uani 1 1 d . . . . .
C9 C 0.6885(2) 0.5914(3) 0.16600(16) 0.0200(7) Uani 1 1 d . . . . .
C26 C 0.8931(2) 0.5297(2) 0.27401(15) 0.0151(6) Uani 1 1 d . . . . .
C14 C 0.4087(2) 0.8044(3) 0.37434(17) 0.0188(6) Uani 1 1 d . . . . .
C19 C 0.7682(2) 0.6371(3) 0.49452(16) 0.0185(6) Uani 1 1 d . . . . .
C15 C 0.4220(2) 0.8407(3) 0.43857(18) 0.0201(7) Uani 1 1 d . . . . .
C8 C 0.7294(2) 0.6836(3) 0.16311(16) 0.0182(6) Uani 1 1 d . . . . .
C21 C 0.8734(3) 0.5546(3) 0.58112(17) 0.0251(7) Uani 1 1 d . . . . .
C10 C 0.6421(2) 0.5674(3) 0.21962(17) 0.0182(6) Uani 1 1 d . . . . .
C5 C 0.6089(2) 0.9666(3) 0.24129(16) 0.0184(6) Uani 1 1 d . . . . .
H5A H 0.640786 0.940147 0.206160 0.028 Uiso 1 1 calc GR . . . .
H5B H 0.571327 1.023848 0.225373 0.028 Uiso 1 1 calc GR . . . .
H5C H 0.566618 0.917131 0.255619 0.028 Uiso 1 1 calc GR . . . .
C2 C 0.6852(2) 0.9965(2) 0.29966(17) 0.0150(6) Uani 1 1 d . . . . .
C27 C 0.9552(2) 0.5754(2) 0.23617(15) 0.0164(6) Uani 1 1 d . . . . .
C20 C 0.7803(3) 0.5799(3) 0.55180(18) 0.0252(7) Uani 1 1 d . . . . .
C4 C 0.7615(3) 1.0612(3) 0.27222(18) 0.0214(7) Uani 1 1 d . . . . .
H4A H 0.803291 1.091298 0.308492 0.032 Uiso 1 1 calc GR . . . .
H4B H 0.729193 1.112118 0.244196 0.032 Uiso 1 1 calc GR . . . .
H4C H 0.799597 1.020674 0.246813 0.032 Uiso 1 1 calc GR . . . .
C3 C 0.6374(3) 1.0556(3) 0.35055(17) 0.0219(7) Uani 1 1 d . . . . .
H3A H 0.586132 1.016836 0.364880 0.033 Uiso 1 1 calc GR . . . .
H3B H 0.610861 1.116107 0.330577 0.033 Uiso 1 1 calc GR . . . .
H3C H 0.685205 1.070941 0.388171 0.033 Uiso 1 1 calc GR . . . .
B1 B 0.6796(2) 0.8038(3) 0.33245(16) 0.0123(6) Uani 1 1 d . . . . .
B2 B 0.8354(2) 0.7377(3) 0.39665(16) 0.0123(6) Uani 1 1 d . . . . .
H1A H 0.737(3) 0.752(3) 0.3765(17) 0.003(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C30 2.045(3) 3_776 ?
Fe1 C30 2.045(3) . ?
Fe1 C32 2.064(3) 3_776 ?
Fe1 C32 2.064(3) . ?
Fe1 C33 2.060(3) . ?
Fe1 C33 2.060(3) 3_776 ?
Fe1 C31 2.050(3) . ?
Fe1 C31 2.050(3) 3_776 ?
Fe1 C34 2.065(3) 3_776 ?
Fe1 C34 2.065(3) . ?
F16 C25 1.349(4) . ?
F5 C11 1.346(4) . ?
F1 C7 1.347(4) . ?
F10 C17 1.350(4) . ?
F15 C23 1.348(4) . ?
F6 C13 1.352(4) . ?
F20 C29 1.340(4) . ?
F17 C26 1.337(4) . ?
F14 C22 1.337(4) . ?
F18 C27 1.334(4) . ?
F2 C8 1.344(4) . ?
F11 C19 1.346(4) . ?
F19 C28 1.342(4) . ?
F4 C10 1.337(4) . ?
F3 C9 1.341(4) . ?
F7 C14 1.340(4) . ?
F8 C15 1.332(4) . ?
F9 C16 1.343(4) . ?
F13 C21 1.337(4) . ?
F12 C20 1.337(4) . ?
N1 C1 1.324(4) . ?
N1 C2 1.528(4) . ?
N1 B1 1.541(4) . ?
N2 C1 1.316(4) . ?
N2 C30 1.432(4) . ?
N2 B2 1.530(4) . ?
C1 H1 0.9300 . ?
C30 C31 1.426(4) . ?
C30 C34 1.431(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.415(5) . ?
C32 C31 1.418(4) . ?
C12 C13 1.387(4) . ?
C12 C17 1.395(4) . ?
C12 B1 1.626(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.418(4) . ?
C13 C14 1.383(5) . ?
C18 C23 1.399(4) . ?
C18 C19 1.384(5) . ?
C18 B2 1.625(4) . ?
C31 H31 0.9300 . ?
C17 C16 1.383(4) . ?
C25 C24 1.389(4) . ?
C25 C26 1.382(4) . ?
C6 C7 1.393(4) . ?
C6 C11 1.389(5) . ?
C6 B1 1.617(4) . ?
C29 C24 1.393(4) . ?
C29 C28 1.390(4) . ?
C23 C22 1.382(5) . ?
C34 H34 0.9300 . ?
C24 B2 1.614(4) . ?
C7 C8 1.384(5) . ?
C28 C27 1.377(5) . ?
C22 C21 1.377(5) . ?
C11 C10 1.384(5) . ?
C16 C15 1.371(5) . ?
C9 C8 1.370(5) . ?
C9 C10 1.379(5) . ?
C26 C27 1.378(5) . ?
C14 C15 1.380(5) . ?
C19 C20 1.385(5) . ?
C21 C20 1.386(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C2 1.526(4) . ?
C2 C4 1.535(5) . ?
C2 C3 1.528(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
B1 H1A 1.31(4) . ?
B2 H1A 1.39(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
C30 Fe1 C30 180.0(2) 3_776 . ?
C30 Fe1 C32 112.19(12) 3_776 . ?
C30 Fe1 C32 67.81(12) . . ?
C30 Fe1 C32 112.19(12) . 3_776 ?
C30 Fe1 C32 67.81(12) 3_776 3_776 ?
C30 Fe1 C33 67.91(11) 3_776 3_776 ?
C30 Fe1 C33 112.09(11) . 3_776 ?
C30 Fe1 C33 67.91(11) . . ?
C30 Fe1 C33 112.09(12) 3_776 . ?
C30 Fe1 C31 40.75(12) . . ?
C30 Fe1 C31 139.25(12) . 3_776 ?
C30 Fe1 C31 139.25(12) 3_776 . ?
C30 Fe1 C31 40.75(12) 3_776 3_776 ?
C30 Fe1 C34 40.75(12) 3_776 3_776 ?
C30 Fe1 C34 139.25(12) 3_776 . ?
C30 Fe1 C34 40.75(12) . . ?
C30 Fe1 C34 139.25(12) . 3_776 ?
C32 Fe1 C32 180.00(14) 3_776 . ?
C32 Fe1 C34 67.72(12) 3_776 3_776 ?
C32 Fe1 C34 67.72(12) . . ?
C32 Fe1 C34 112.28(12) . 3_776 ?
C32 Fe1 C34 112.28(12) 3_776 . ?
C33 Fe1 C32 139.87(13) 3_776 . ?
C33 Fe1 C32 40.13(13) . . ?
C33 Fe1 C32 40.13(13) 3_776 3_776 ?
C33 Fe1 C32 139.87(13) . 3_776 ?
C33 Fe1 C33 180.00(17) . 3_776 ?
C33 Fe1 C34 139.79(11) . 3_776 ?
C33 Fe1 C34 139.79(11) 3_776 . ?
C33 Fe1 C34 40.21(11) . . ?
C33 Fe1 C34 40.21(11) 3_776 3_776 ?
C31 Fe1 C32 139.67(12) . 3_776 ?
C31 Fe1 C32 40.33(12) . . ?
C31 Fe1 C32 139.67(12) 3_776 . ?
C31 Fe1 C32 40.33(12) 3_776 3_776 ?
C31 Fe1 C33 111.99(12) . 3_776 ?
C31 Fe1 C33 68.01(12) . . ?
C31 Fe1 C33 111.99(12) 3_776 . ?
C31 Fe1 C33 68.01(12) 3_776 3_776 ?
C31 Fe1 C31 180.0 3_776 . ?
C31 Fe1 C34 68.51(12) . . ?
C31 Fe1 C34 111.49(12) . 3_776 ?
C31 Fe1 C34 111.49(12) 3_776 . ?
C31 Fe1 C34 68.51(12) 3_776 3_776 ?
C34 Fe1 C34 180.00(11) 3_776 . ?
C1 N1 C2 116.7(3) . . ?
C1 N1 B1 119.7(2) . . ?
C2 N1 B1 121.9(2) . . ?
C1 N2 C30 120.3(3) . . ?
C1 N2 B2 120.1(2) . . ?
C30 N2 B2 119.6(2) . . ?
N1 C1 H1 117.6 . . ?
N2 C1 N1 124.9(3) . . ?
N2 C1 H1 117.6 . . ?
N2 C30 Fe1 133.2(2) . . ?
C31 C30 Fe1 69.80(16) . . ?
C31 C30 N2 123.6(3) . . ?
C31 C30 C34 108.3(2) . . ?
C34 C30 Fe1 70.35(16) . . ?
C34 C30 N2 127.3(3) . . ?
Fe1 C32 H32 126.7 . . ?
C33 C32 Fe1 69.82(17) . . ?
C33 C32 H32 125.8 . . ?
C33 C32 C31 108.5(3) . . ?
C31 C32 Fe1 69.32(16) . . ?
C31 C32 H32 125.8 . . ?
C13 C12 C17 114.3(3) . . ?
C13 C12 B1 126.4(3) . . ?
C17 C12 B1 119.3(3) . . ?
Fe1 C33 H33 125.8 . . ?
C32 C33 Fe1 70.06(17) . . ?
C32 C33 H33 125.7 . . ?
C32 C33 C34 108.6(3) . . ?
C34 C33 Fe1 70.06(16) . . ?
C34 C33 H33 125.7 . . ?
F6 C13 C12 120.5(3) . . ?
F6 C13 C14 115.9(3) . . ?
C14 C13 C12 123.5(3) . . ?
C23 C18 B2 119.5(3) . . ?
C19 C18 C23 114.7(3) . . ?
C19 C18 B2 125.7(3) . . ?
Fe1 C31 H31 125.5 . . ?
C30 C31 Fe1 69.45(16) . . ?
C30 C31 H31 126.3 . . ?
C32 C31 Fe1 70.34(17) . . ?
C32 C31 C30 107.4(3) . . ?
C32 C31 H31 126.3 . . ?
F10 C17 C12 119.5(3) . . ?
F10 C17 C16 116.8(3) . . ?
C16 C17 C12 123.7(3) . . ?
F16 C25 C24 119.4(3) . . ?
F16 C25 C26 116.6(3) . . ?
C26 C25 C24 124.0(3) . . ?
C7 C6 B1 124.7(3) . . ?
C11 C6 C7 114.1(3) . . ?
C11 C6 B1 120.3(3) . . ?
F20 C29 C24 121.6(3) . . ?
F20 C29 C28 115.8(3) . . ?
C28 C29 C24 122.6(3) . . ?
F15 C23 C18 119.8(3) . . ?
F15 C23 C22 116.7(3) . . ?
C22 C23 C18 123.5(3) . . ?
Fe1 C34 H34 126.5 . . ?
C30 C34 Fe1 68.90(16) . . ?
C30 C34 H34 126.4 . . ?
C33 C34 Fe1 69.72(17) . . ?
C33 C34 C30 107.2(3) . . ?
C33 C34 H34 126.4 . . ?
C25 C24 C29 114.9(3) . . ?
C25 C24 B2 119.7(3) . . ?
C29 C24 B2 125.4(3) . . ?
F1 C7 C6 121.4(3) . . ?
F1 C7 C8 115.4(3) . . ?
C8 C7 C6 123.3(3) . . ?
F19 C28 C29 120.1(3) . . ?
F19 C28 C27 120.0(3) . . ?
C27 C28 C29 119.8(3) . . ?
F14 C22 C23 120.4(3) . . ?
F14 C22 C21 120.3(3) . . ?
C21 C22 C23 119.3(3) . . ?
F5 C11 C6 119.7(3) . . ?
F5 C11 C10 116.1(3) . . ?
C10 C11 C6 124.1(3) . . ?
F9 C16 C17 120.4(3) . . ?
F9 C16 C15 120.0(3) . . ?
C15 C16 C17 119.6(3) . . ?
F3 C9 C8 120.6(3) . . ?
F3 C9 C10 120.1(3) . . ?
C8 C9 C10 119.2(3) . . ?
F17 C26 C25 121.0(3) . . ?
F17 C26 C27 120.0(3) . . ?
C27 C26 C25 119.0(3) . . ?
F7 C14 C13 120.4(3) . . ?
F7 C14 C15 119.8(3) . . ?
C15 C14 C13 119.7(3) . . ?
F11 C19 C18 120.4(3) . . ?
F11 C19 C20 116.2(3) . . ?
C18 C19 C20 123.4(3) . . ?
F8 C15 C16 120.3(3) . . ?
F8 C15 C14 120.5(3) . . ?
C16 C15 C14 119.2(3) . . ?
F2 C8 C7 119.9(3) . . ?
F2 C8 C9 119.9(3) . . ?
C9 C8 C7 120.1(3) . . ?
F13 C21 C22 120.1(3) . . ?
F13 C21 C20 120.4(4) . . ?
C22 C21 C20 119.5(3) . . ?
F4 C10 C11 120.8(3) . . ?
F4 C10 C9 120.1(3) . . ?
C9 C10 C11 119.1(3) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
N1 C2 C4 109.8(3) . . ?
N1 C2 C3 109.7(3) . . ?
C5 C2 N1 109.8(2) . . ?
C5 C2 C4 107.7(3) . . ?
C5 C2 C3 110.1(3) . . ?
C3 C2 C4 109.7(3) . . ?
F18 C27 C28 119.8(3) . . ?
F18 C27 C26 120.5(3) . . ?
C28 C27 C26 119.7(3) . . ?
F12 C20 C19 120.7(3) . . ?
F12 C20 C21 119.8(3) . . ?
C19 C20 C21 119.5(3) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 B1 C12 111.8(3) . . ?
N1 B1 C6 118.5(3) . . ?
N1 B1 H1A 102.7(16) . . ?
C12 B1 H1A 100.4(16) . . ?
C6 B1 C12 118.7(3) . . ?
C6 B1 H1A 100.4(16) . . ?
N2 B2 C18 114.4(2) . . ?
N2 B2 C24 116.1(3) . . ?
N2 B2 H1A 98.3(15) . . ?
C18 B2 H1A 106.3(15) . . ?
C24 B2 C18 112.3(3) . . ?
C24 B2 H1A 107.7(15) . . ?

_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 0.500 0.500 0.500 361.7 70.6 ?
2 0.500 1.000 1.000 361.7 70.6 ?

_olex2_exptl_crystal_mounting_method 
'Coated in paratone oil an  mounted on a nylon loop'
_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 2.143
_oxdiff_exptl_absorpt_empirical_full_min 0.507
####################################################################### 
# 
# 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_oepg_fctbu9bbncoabs1
_database_code_depnum_ccdc_archive 'CCDC 1969189'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H56 B2 Fe N4 O2'
_chemical_formula_sum            'C38 H56 B2 Fe N4 O2'
_chemical_formula_weight         678.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeN4B2O2C38H56
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.4224(7)
_cell_length_b                   17.0289(11)
_cell_length_c                   12.3767(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.601(8)
_cell_angle_gamma                90
_cell_volume                     2081.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2917
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      75.0830
_cell_measurement_theta_min      4.5560
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56531
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_recrystallization_method 
'From toluene solution at room temperature under CO atmosphere'
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14281
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.562
_diffrn_reflns_theta_min         4.577
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_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  -9.00   1.00   37.50    --  -41.59 -77.00 -60.00  105
  2  ω    -79.00  -7.00   1.00   37.50    --  -41.59 125.00   0.00   72
  3  ω   -113.00 -25.00   1.00   37.50    --  -41.59 -38.00-180.00   88
  4  ω    -31.00  -3.00   1.00   37.50    --   41.59 -57.00 150.00   28
  5  ω     24.00  89.00   1.00   37.50    --   41.59-125.00-180.00   65
  6  ω     43.00  70.00   1.00   70.00    --  112.00-111.00-180.00   27
  7  ω    112.00 178.00   1.00   70.00    --  112.00 111.00  90.00   66
  8  ω     41.00 145.00   1.00   70.00    --  112.00 -77.00 120.00  104
  9  ω     66.00 113.00   1.00   70.00    --  112.00-111.00 120.00   47
 10  ω     37.00  64.00   1.00   70.00    --  112.00-111.00 120.00   27
 11  ω     81.00 139.00   1.00   70.00    --  112.00 -61.00 -30.00   58
 12  ω     39.00 113.00   1.00   70.00    --  112.00-111.00 -60.00   74
 13  ω    105.00 177.00   1.00   70.00    --  112.00 111.00  60.00   72
 14  ω     88.00 113.00   1.00   70.00    --  112.00-111.00-180.00   25
 15  ω     46.00 137.00   1.00   70.00    --  112.00 -45.00 -60.00   91
 16  ω     39.00 135.00   1.00   70.00    --  112.00 -30.00 120.00   96
 17  ω     84.00 176.00   1.00   70.00    --  112.00  30.00 150.00   92
 18  ω     61.00  89.00   1.00   70.00    --  112.00 178.00 -90.00   28
 19  ω    100.00 149.00   1.00   70.00    --  112.00 178.00 -90.00   49
;
_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      0.0333713000
_diffrn_orient_matrix_UB_12      0.0736987000
_diffrn_orient_matrix_UB_13      0.0762170000
_diffrn_orient_matrix_UB_21      -0.1113155000
_diffrn_orient_matrix_UB_22      0.0458192000
_diffrn_orient_matrix_UB_23      -0.0899334000
_diffrn_orient_matrix_UB_31      -0.1040248000
_diffrn_orient_matrix_UB_32      -0.0255618000
_diffrn_orient_matrix_UB_33      0.0578778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2971
_reflns_number_total             4251
_reflns_odcompleteness_completeness 99.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 (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         0.541
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      0.951
_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)+(0.0647P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          'A disordered toluene molecule was SQUEEZED'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C15(H15A,H15B), C13(H13A,H13B), C14(H14A,H14B), C18(H18A,
 H18B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C8(H8), C10(H10), C9(H9)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 1.000000 0.01860(15) Uani 1 2 d S T P . .
O1 O 0.2374(2) 0.24814(12) 0.56976(18) 0.0320(5) Uani 1 1 d . . . . .
N1 N 0.4152(2) 0.29673(13) 0.71731(19) 0.0220(5) Uani 1 1 d . . . . .
N2 N 0.3226(2) 0.38544(13) 0.8055(2) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.3329(2) 0.44381(16) 0.8901(2) 0.0210(5) Uani 1 1 d . . . . .
C11 C 0.3252(3) 0.52636(16) 0.8698(2) 0.0243(6) Uani 1 1 d . . . . .
H11 H 0.321731 0.551124 0.802009 0.029 Uiso 1 1 calc R . . . .
C2 C 0.4305(2) 0.35095(16) 0.7992(2) 0.0217(5) Uani 1 1 d . . . . .
H2 H 0.515520 0.363255 0.849489 0.026 Uiso 1 1 calc R . . . .
C8 C 0.3398(3) 0.43065(16) 1.0051(2) 0.0223(6) Uani 1 1 d . . . . .
H8 H 0.347375 0.382147 1.041137 0.027 Uiso 1 1 calc R . . . .
C10 C 0.3237(3) 0.56388(16) 0.9717(3) 0.0264(6) Uani 1 1 d . . . . .
H10 H 0.317634 0.617690 0.981876 0.032 Uiso 1 1 calc R . . . .
C9 C 0.3332(2) 0.50528(18) 1.0554(2) 0.0251(6) Uani 1 1 d . . . . .
H9 H 0.334749 0.514015 1.129956 0.030 Uiso 1 1 calc R . . . .
C3 C 0.5284(3) 0.25386(18) 0.6931(3) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.2724(3) 0.29167(16) 0.6521(2) 0.0254(6) Uani 1 1 d . . . . .
C12 C 0.0918(3) 0.30007(16) 0.7655(2) 0.0269(6) Uani 1 1 d . . . . .
H12 H 0.147504 0.262495 0.820768 0.032 Uiso 1 1 calc R . . . .
C16 C 0.0919(3) 0.41259(17) 0.6248(2) 0.0258(6) Uani 1 1 d . . . . .
H16 H 0.147860 0.445668 0.592854 0.031 Uiso 1 1 calc R . . . .
C19 C -0.0091(3) 0.25373(17) 0.6680(3) 0.0299(7) Uani 1 1 d . . . . .
H19A H 0.040420 0.213183 0.643019 0.036 Uiso 1 1 calc R . . . .
H19B H -0.073227 0.227723 0.698147 0.036 Uiso 1 1 calc R . . . .
C15 C 0.0193(3) 0.46567(17) 0.6862(3) 0.0281(6) Uani 1 1 d . . . . .
H15A H -0.045002 0.497905 0.629649 0.034 Uiso 1 1 calc R . . . .
H15B H 0.085621 0.500668 0.735971 0.034 Uiso 1 1 calc R . . . .
C13 C 0.0219(3) 0.35557(19) 0.8286(3) 0.0321(7) Uani 1 1 d . . . . .
H13A H -0.040200 0.324892 0.855490 0.039 Uiso 1 1 calc R . . . .
H13B H 0.090373 0.376812 0.894945 0.039 Uiso 1 1 calc R . . . .
C14 C -0.0562(3) 0.42395(19) 0.7572(3) 0.0330(7) Uani 1 1 d . . . . .
H14A H -0.141516 0.404309 0.706365 0.040 Uiso 1 1 calc R . . . .
H14B H -0.076754 0.461910 0.807744 0.040 Uiso 1 1 calc R . . . .
C18 C -0.0067(3) 0.36500(19) 0.5262(2) 0.0310(7) Uani 1 1 d . . . . .
H18A H -0.069107 0.401247 0.475169 0.037 Uiso 1 1 calc R . . . .
H18B H 0.045120 0.339717 0.483274 0.037 Uiso 1 1 calc R . . . .
C17 C -0.0887(3) 0.30218(18) 0.5638(3) 0.0330(7) Uani 1 1 d . . . . .
H17A H -0.127042 0.266602 0.500492 0.040 Uiso 1 1 calc R . . . .
H17B H -0.163399 0.327673 0.580580 0.040 Uiso 1 1 calc R . . . .
C5 C 0.5041(3) 0.16599(18) 0.6967(3) 0.0345(7) Uani 1 1 d . . . . .
H5A H 0.500303 0.151845 0.770709 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.576746 0.138047 0.681876 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.420042 0.152615 0.639884 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.6623(3) 0.27487(19) 0.7831(3) 0.0334(7) Uani 1 1 d . . . . .
H6A H 0.676519 0.330538 0.782475 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.734939 0.248044 0.766753 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.659610 0.259250 0.856934 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.5327(3) 0.2792(2) 0.5764(3) 0.0381(8) Uani 1 1 d . . . . .
H4A H 0.448407 0.266176 0.519555 0.057 Uiso 1 1 calc GR . . . .
H4B H 0.605309 0.252415 0.559766 0.057 Uiso 1 1 calc GR . . . .
H4C H 0.547147 0.334824 0.576277 0.057 Uiso 1 1 calc GR . . . .
B1 B 0.1900(3) 0.34948(19) 0.7108(3) 0.0247(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C7 2.071(2) . ?
Fe1 C7 2.071(2) 3_667 ?
Fe1 C11 2.060(3) 3_667 ?
Fe1 C11 2.060(2) . ?
Fe1 C8 2.062(3) . ?
Fe1 C8 2.062(3) 3_667 ?
Fe1 C10 2.066(3) . ?
Fe1 C10 2.066(3) 3_667 ?
Fe1 C9 2.064(3) . ?
Fe1 C9 2.064(3) 3_667 ?
O1 C1 1.218(3) . ?
N1 C2 1.342(3) . ?
N1 C3 1.497(4) . ?
N1 C1 1.452(3) . ?
N2 C7 1.423(3) . ?
N2 C2 1.293(3) . ?
N2 B1 1.621(3) . ?
C7 C11 1.426(4) . ?
C7 C8 1.419(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.417(4) . ?
C2 H2 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.426(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.419(4) . ?
C9 H9 0.9300 . ?
C3 C5 1.521(4) . ?
C3 C6 1.525(4) . ?
C3 C4 1.521(4) . ?
C1 B1 1.622(4) . ?
C12 H12 0.9800 . ?
C12 C19 1.541(4) . ?
C12 C13 1.548(4) . ?
C12 B1 1.630(4) . ?
C16 H16 0.9800 . ?
C16 C15 1.528(4) . ?
C16 C18 1.550(4) . ?
C16 B1 1.625(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C17 1.533(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.529(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.530(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.532(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
C7 Fe1 C7 180.0 . 3_667 ?
C11 Fe1 C7 139.62(11) 3_667 . ?
C11 Fe1 C7 139.62(11) . 3_667 ?
C11 Fe1 C7 40.38(11) . . ?
C11 Fe1 C7 40.38(11) 3_667 3_667 ?
C11 Fe1 C11 180.00(11) 3_667 . ?
C11 Fe1 C8 68.04(11) 3_667 3_667 ?
C11 Fe1 C8 111.96(11) . 3_667 ?
C11 Fe1 C8 68.04(11) . . ?
C11 Fe1 C8 111.96(11) 3_667 . ?
C11 Fe1 C10 139.83(11) 3_667 . ?
C11 Fe1 C10 139.83(11) . 3_667 ?
C11 Fe1 C10 40.17(11) . . ?
C11 Fe1 C10 40.18(11) 3_667 3_667 ?
C11 Fe1 C9 112.24(11) . 3_667 ?
C11 Fe1 C9 67.76(11) 3_667 3_667 ?
C11 Fe1 C9 67.76(11) . . ?
C11 Fe1 C9 112.24(11) 3_667 . ?
C8 Fe1 C7 139.84(11) 3_667 . ?
C8 Fe1 C7 139.84(11) . 3_667 ?
C8 Fe1 C7 40.16(11) . . ?
C8 Fe1 C7 40.16(11) 3_667 3_667 ?
C8 Fe1 C8 180.0 . 3_667 ?
C8 Fe1 C10 112.20(11) . 3_667 ?
C8 Fe1 C10 67.80(11) 3_667 3_667 ?
C8 Fe1 C10 67.80(11) . . ?
C8 Fe1 C10 112.20(11) 3_667 . ?
C8 Fe1 C9 139.55(11) 3_667 . ?
C8 Fe1 C9 139.55(11) . 3_667 ?
C8 Fe1 C9 40.45(11) 3_667 3_667 ?
C8 Fe1 C9 40.45(11) . . ?
C10 Fe1 C7 67.39(11) . . ?
C10 Fe1 C7 112.60(11) 3_667 . ?
C10 Fe1 C7 67.40(11) 3_667 3_667 ?
C10 Fe1 C7 112.60(11) . 3_667 ?
C10 Fe1 C10 180.00(16) 3_667 . ?
C9 Fe1 C7 67.47(10) . . ?
C9 Fe1 C7 112.53(10) 3_667 . ?
C9 Fe1 C7 112.53(10) . 3_667 ?
C9 Fe1 C7 67.47(10) 3_667 3_667 ?
C9 Fe1 C10 40.18(11) . . ?
C9 Fe1 C10 139.82(11) . 3_667 ?
C9 Fe1 C10 40.18(11) 3_667 3_667 ?
C9 Fe1 C10 139.82(11) 3_667 . ?
C9 Fe1 C9 180.0 3_667 . ?
C2 N1 C3 125.1(2) . . ?
C2 N1 C1 108.3(2) . . ?
C1 N1 C3 126.4(2) . . ?
C7 N2 B1 130.0(2) . . ?
C2 N2 C7 120.0(2) . . ?
C2 N2 B1 110.0(2) . . ?
N2 C7 Fe1 130.99(18) . . ?
N2 C7 C11 124.9(2) . . ?
C11 C7 Fe1 69.41(15) . . ?
C8 C7 Fe1 69.60(14) . . ?
C8 C7 N2 126.5(2) . . ?
C8 C7 C11 108.3(2) . . ?
Fe1 C11 H11 125.1 . . ?
C7 C11 Fe1 70.21(14) . . ?
C7 C11 H11 126.2 . . ?
C10 C11 Fe1 70.16(15) . . ?
C10 C11 C7 107.7(3) . . ?
C10 C11 H11 126.2 . . ?
N1 C2 H2 121.2 . . ?
N2 C2 N1 117.5(2) . . ?
N2 C2 H2 121.2 . . ?
Fe1 C8 H8 125.3 . . ?
C7 C8 Fe1 70.24(15) . . ?
C7 C8 H8 126.2 . . ?
C7 C8 C9 107.6(2) . . ?
C9 C8 Fe1 69.85(14) . . ?
C9 C8 H8 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C11 C10 Fe1 69.67(15) . . ?
C11 C10 H10 125.8 . . ?
C11 C10 C9 108.3(2) . . ?
C9 C10 Fe1 69.82(14) . . ?
C9 C10 H10 125.8 . . ?
Fe1 C9 H9 125.9 . . ?
C8 C9 Fe1 69.70(15) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 Fe1 70.00(15) . . ?
C10 C9 C8 108.0(2) . . ?
C10 C9 H9 126.0 . . ?
N1 C3 C5 108.9(2) . . ?
N1 C3 C6 109.6(2) . . ?
N1 C3 C4 108.4(2) . . ?
C5 C3 C6 109.3(3) . . ?
C5 C3 C4 111.3(3) . . ?
C4 C3 C6 109.3(3) . . ?
O1 C1 N1 118.8(3) . . ?
O1 C1 B1 133.2(2) . . ?
N1 C1 B1 108.1(2) . . ?
C19 C12 H12 108.4 . . ?
C19 C12 C13 113.2(2) . . ?
C19 C12 B1 107.5(2) . . ?
C13 C12 H12 108.4 . . ?
C13 C12 B1 110.7(2) . . ?
B1 C12 H12 108.4 . . ?
C15 C16 H16 108.3 . . ?
C15 C16 C18 113.1(2) . . ?
C15 C16 B1 111.9(2) . . ?
C18 C16 H16 108.3 . . ?
C18 C16 B1 106.9(2) . . ?
B1 C16 H16 108.3 . . ?
C12 C19 H19A 108.3 . . ?
C12 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C17 C19 C12 115.7(2) . . ?
C17 C19 H19A 108.3 . . ?
C17 C19 H19B 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C16 C15 C14 116.0(2) . . ?
H15A C15 H15B 107.4 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 115.0(3) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C15 C14 C13 114.1(2) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C18 H18A 108.6 . . ?
C16 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
C17 C18 C16 114.8(2) . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C17 H17A 108.5 . . ?
C19 C17 H17B 108.5 . . ?
C18 C17 C19 115.3(2) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 B1 C1 95.9(2) . . ?
N2 B1 C12 113.4(2) . . ?
N2 B1 C16 115.9(2) . . ?
C1 B1 C12 111.4(2) . . ?
C1 B1 C16 114.9(3) . . ?
C16 B1 C12 105.4(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 0.000 0.000 0.000 220.3 51.3 ?
2 0.000 0.500 0.000 22.8 0.0 ?
3 0.500 0.500 0.500 220.3 51.3 ?
4 0.500 0.000 0.500 22.8 0.0 ?

_olex2_exptl_crystal_mounting_method 
'Coated in paratone oil mounted on a nylon loop'
_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 1.886
_oxdiff_exptl_absorpt_empirical_full_min 0.682
####################################################################### 
# 
# 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_opegfcpierscoco2_2_numericalabs_rintfilter
_database_code_depnum_ccdc_archive 'CCDC 1969197'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_opegfcpierscoco2_2_numericalabs_rintfilter 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: A function of the thin crystalline sample
;
_vrf_PLAT230_opegfcpierscoco2_2_numericalabs_rintfilter 
;
PROBLEM: Hirshfeld Test Diff for    O2       --C2       .        7.7 s.u.
RESPONSE: Chemical composition is consistent with other characterization data
;
_vrf_PLAT341_opegfcpierscoco2_2_numericalabs_rintfilter 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01577 Ang.
RESPONSE: A function of the thin crystalline sample.
;
# Added during the CSD deposition process: Saturday 30 November 2019 07:12 PM
# end Validation Reply Form

_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H28 B2 F20 Fe N4 O3, C H2 Cl2'
_chemical_formula_sum            'C47 H30 B2 Cl2 F20 Fe N4 O3'
_chemical_formula_weight         1227.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCl2F20B2N4O3C47H30
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.1533(5)
_cell_length_b                   17.1798(9)
_cell_length_c                   26.935(2)
_cell_angle_alpha                90
_cell_angle_beta                 88.897(6)
_cell_angle_gamma                90
_cell_volume                     5160.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5273
_cell_measurement_temperature    100.0(7)
_cell_measurement_theta_max      75.1730
_cell_measurement_theta_min      3.0280
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    4.370
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0481
0 1 0 0.0519
1 0 -1 0.1059
-1 0 1 0.0731
0 0 -1 0.0494
0 0 1 0.0323
1 -2 -1 0.0766
-1 2 1 0.0639

_exptl_crystal_recrystallization_method 
'Slow vapour diffusion of pentane into a dichloromethane solution'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0010 -0.9986 -0.0004 0.0140 -0.0055 0.0883
-0.0010 0.9986 0.0004 -0.0140 0.0055 -0.0883
0.9988 -0.0010 -1.0009 -0.1221 0.0844 0.0249
-0.9988 0.0010 1.0009 0.1221 -0.0844 -0.0249
-0.0010 -0.0001 -1.0005 0.0112 0.0561 0.0018
0.0010 0.0001 1.0005 -0.0112 -0.0561 -0.0018
1.0007 -1.9982 -1.0017 -0.0941 0.0733 0.2014
-1.0007 1.9982 1.0017 0.0941 -0.0733 -0.2014

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35425
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         3.051
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  30.00   1.00   30.00    --  -39.84  57.00  60.00   93
  2  ω    -64.00  29.00   1.00   30.00    --  -39.84  38.00 -30.00   93
  3  ω   -113.00 -20.00   1.00   30.00    --  -39.84 -38.00 150.00   93
  4  ω   -126.00 -34.00   1.00   30.00    --  -39.84 178.00   0.00   92
  5  ω     87.00 129.00   1.00   30.00    --   39.84 178.00  30.00   42
  6  ω     39.00  74.00   1.00   65.00    --  112.00 -45.00 120.00   35
  7  ω     90.00 178.00   1.00   65.00    --  112.00  30.00   0.00   88
  8  ω     95.00 178.00   1.00   65.00    --  112.00  30.00 -60.00   83
  9  ω     77.00 108.00   1.00   65.00    --  112.00 -94.00 -30.00   31
 10  ω     31.00  61.00   1.00   65.00    --  112.00 -94.00 -30.00   30
 11  ω     38.00 111.00   1.00   65.00    --  112.00-111.00 120.00   73
 12  ω     84.00 173.00   1.00   65.00    --  112.00  30.00  60.00   89
 13  ω    100.00 176.00   1.00   65.00    --  112.00 111.00-120.00   76
 14  ω     29.00 108.00   1.00   65.00    --  112.00 -94.00-150.00   79
 15  ω     93.00 138.00   1.00   65.00    --  112.00  45.00-120.00   45
 16  ω     71.00 113.00   1.00   65.00    --  112.00-111.00  60.00   42
 17  ω     88.00 126.00   1.00   65.00    --  112.00 -45.00 120.00   38
 18  ω    150.00 177.00   1.00   65.00    --  112.00  45.00-120.00   27
 19  ω     29.00 109.00   1.00   65.00    --  112.00 -94.00 150.00   80
 20  ω     53.00 131.00   1.00   65.00    --  112.00 -61.00-120.00   78
 21  ω     37.00 110.00   1.00   65.00    --  112.00 -94.00 -90.00   73
 22  ω     44.00  69.00   1.00   65.00    --  112.00 -45.00 -60.00   25
;
_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      -0.1333157000
_diffrn_orient_matrix_UB_12      -0.0141379000
_diffrn_orient_matrix_UB_13      -0.0110582000
_diffrn_orient_matrix_UB_21      0.0282695000
_diffrn_orient_matrix_UB_22      0.0055931000
_diffrn_orient_matrix_UB_23      -0.0560855000
_diffrn_orient_matrix_UB_31      0.0230476000
_diffrn_orient_matrix_UB_32      -0.0883570000
_diffrn_orient_matrix_UB_33      -0.0017840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7135
_reflns_number_total             9460
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (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         1.853
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.143
_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     718
_refine_ls_number_reflns         9460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.1465
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1027P)²+100.1447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3512
_refine_ls_wR_factor_ref         0.3626
_refine_special_details          
'Solvent mask applied for a disordered solvent molecule (dichloromethane/pentane).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C25(H25), C3(H3), C28(H28), C29(H29), C24(H24), C27(H27), C23(H23),
 C22(H22), C26(H26)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_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 0.25861(13) 0.78150(10) 0.69529(7) 0.0322(4) Uani 1 1 d . . . . .
Cl2 Cl 0.3852(3) 0.9983(2) 0.55187(13) 0.0580(8) Uani 1 1 d . . . . .
Cl1 Cl 0.1407(3) 0.9683(2) 0.52077(14) 0.0583(8) Uani 1 1 d . . . . .
F1 F 0.0840(5) 0.7413(4) 0.8922(3) 0.0482(17) Uani 1 1 d . . . . .
F15 F 0.6660(6) 0.6947(4) 0.7072(3) 0.0444(16) Uani 1 1 d . . . . .
F10 F -0.0689(5) 0.6027(4) 0.8986(2) 0.0417(15) Uani 1 1 d . . . . .
F11 F 0.3733(5) 0.5708(4) 0.6093(2) 0.0402(14) Uani 1 1 d . . . . .
F6 F -0.0856(5) 0.7452(4) 0.7486(2) 0.0416(15) Uani 1 1 d . . . . .
F20 F 0.3958(6) 0.7661(4) 0.5268(2) 0.0458(16) Uani 1 1 d . . . . .
F5 F 0.2799(5) 0.5377(4) 0.8050(3) 0.0448(16) Uani 1 1 d . . . . .
F7 F -0.2940(5) 0.8054(4) 0.7787(3) 0.0462(16) Uani 1 1 d . . . . .
F13 F 0.4925(6) 0.4590(4) 0.7581(3) 0.0482(17) Uani 1 1 d . . . . .
F8 F -0.3995(6) 0.7602(5) 0.8656(3) 0.0549(19) Uani 1 1 d . . . . .
F12 F 0.3538(6) 0.4595(4) 0.6773(3) 0.0477(17) Uani 1 1 d . . . . .
F16 F 0.6700(6) 0.5689(4) 0.5723(3) 0.0480(17) Uani 1 1 d . . . . .
F14 F 0.6475(6) 0.5801(4) 0.7733(3) 0.0519(17) Uani 1 1 d . . . . .
F9 F -0.2834(6) 0.6578(4) 0.9253(3) 0.0517(18) Uani 1 1 d . . . . .
F4 F 0.4641(5) 0.5488(5) 0.8661(3) 0.056(2) Uani 1 1 d . . . . .
F19 F 0.3772(6) 0.6989(4) 0.4385(3) 0.0490(17) Uani 1 1 d . . . . .
F3 F 0.4570(6) 0.6532(5) 0.9429(3) 0.059(2) Uani 1 1 d . . . . .
F18 F 0.5113(7) 0.5745(5) 0.4131(3) 0.058(2) Uani 1 1 d . . . . .
F17 F 0.6619(7) 0.5105(5) 0.4808(3) 0.0585(19) Uani 1 1 d . . . . .
O1 O 0.0342(6) 0.5400(4) 0.8031(3) 0.0374(17) Uani 1 1 d . . . . .
O2 O -0.0465(7) 0.4411(4) 0.7637(3) 0.0439(19) Uani 1 1 d . . . . .
F2 F 0.2658(6) 0.7482(5) 0.9542(3) 0.063(2) Uani 1 1 d . . . . .
O3 O 0.7848(7) 0.7076(5) 0.6094(4) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.6745(7) 0.8214(5) 0.6148(3) 0.0301(18) Uani 1 1 d . . . . .
N1 N 0.0172(7) 0.5464(5) 0.7167(3) 0.0312(19) Uani 1 1 d . . . . .
N2 N 0.1114(7) 0.6516(5) 0.7555(3) 0.0334(19) Uani 1 1 d . . . . .
N4 N 0.4811(8) 0.7817(5) 0.6220(3) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.0838(9) 0.6125(6) 0.7168(4) 0.033(2) Uani 1 1 d . . . . .
H1 H 0.111889 0.630942 0.686290 0.039 Uiso 1 1 calc R . . . .
C25 C 0.3215(9) 0.7025(6) 0.7453(4) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.359771 0.655679 0.737970 0.042 Uiso 1 1 calc R . . . .
C38 C 0.4329(9) 0.5169(5) 0.6834(4) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.1966(9) 0.7137(6) 0.7525(4) 0.033(2) Uani 1 1 d . . . . .
C16 C -0.1229(8) 0.6508(6) 0.8666(4) 0.032(2) Uani 1 1 d . . . . .
C15 C -0.0661(8) 0.6694(6) 0.8215(4) 0.033(2) Uani 1 1 d . . . . .
C42 C 0.4612(9) 0.7002(6) 0.5186(4) 0.036(2) Uani 1 1 d . . . . .
C39 C 0.4448(9) 0.5778(6) 0.6495(4) 0.031(2) Uani 1 1 d . . . . .
C35 C 0.5892(8) 0.6364(6) 0.6976(4) 0.033(2) Uani 1 1 d . . . . .
C10 C 0.2728(9) 0.5906(7) 0.8426(5) 0.041(3) Uani 1 1 d . . . . .
C37 C 0.5026(10) 0.5185(6) 0.7256(4) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.5589(9) 0.8393(6) 0.6226(4) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.534464 0.890302 0.628319 0.037 Uiso 1 1 calc R . . . .
C28 C 0.1777(10) 0.8577(6) 0.6473(5) 0.039(3) Uani 1 1 d . . . . .
H28 H 0.120482 0.895304 0.655207 0.046 Uiso 1 1 calc R . . . .
C9 C 0.1688(8) 0.6345(6) 0.8469(4) 0.032(2) Uani 1 1 d . . . . .
C29 C 0.3042(10) 0.8690(7) 0.6469(4) 0.042(3) Uani 1 1 d . . . . .
H29 H 0.345449 0.913934 0.655534 0.050 Uiso 1 1 calc R . . . .
C13 C 0.1742(9) 0.6899(7) 0.8843(4) 0.039(3) Uani 1 1 d . . . . .
C2 C -0.0038(10) 0.5073(8) 0.7632(4) 0.046(3) Uani 1 1 d . . . . .
C24 C 0.3771(9) 0.7756(6) 0.7514(4) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.459205 0.784477 0.748254 0.039 Uiso 1 1 calc R . . . .
C17 C -0.2352(10) 0.6790(7) 0.8814(4) 0.038(3) Uani 1 1 d . . . . .
C46 C 0.5982(9) 0.6037(7) 0.5395(4) 0.039(3) Uani 1 1 d . . . . .
C36 C 0.5817(10) 0.5778(6) 0.7330(4) 0.037(2) Uani 1 1 d . . . . .
C43 C 0.4516(10) 0.6716(8) 0.4719(4) 0.042(3) Uani 1 1 d . . . . .
C20 C -0.1286(9) 0.7223(6) 0.7940(4) 0.032(2) Uani 1 1 d . . . . .
C40 C 0.5257(9) 0.6372(6) 0.6540(4) 0.033(2) Uani 1 1 d . . . . .
C27 C 0.1531(9) 0.7798(7) 0.6335(4) 0.038(3) Uani 1 1 d . . . . .
H27 H 0.077782 0.756918 0.631586 0.046 Uiso 1 1 calc R . . . .
C5 C -0.0320(9) 0.5150(7) 0.6687(4) 0.039(3) Uani 1 1 d . . . . .
C30 C 0.3544(9) 0.7962(7) 0.6304(4) 0.038(3) Uani 1 1 d . . . . .
C23 C 0.2911(9) 0.8333(7) 0.7628(4) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.304961 0.885908 0.768345 0.047 Uiso 1 1 calc R . . . .
C41 C 0.5340(8) 0.6713(7) 0.5543(4) 0.040(3) Uani 1 1 d . . . . .
C19 C -0.2402(9) 0.7526(6) 0.8071(4) 0.035(2) Uani 1 1 d . . . . .
C18 C -0.2914(9) 0.7318(7) 0.8521(4) 0.040(3) Uani 1 1 d . . . . .
C45 C 0.5924(10) 0.5754(7) 0.4930(5) 0.043(3) Uani 1 1 d . . . . .
C22 C 0.1772(9) 0.7936(7) 0.7642(4) 0.040(3) Uani 1 1 d . . . . .
H22 H 0.103371 0.816369 0.771481 0.048 Uiso 1 1 calc R . . . .
C11 C 0.3672(9) 0.5960(8) 0.8732(5) 0.046(3) Uani 1 1 d . . . . .
C26 C 0.2636(9) 0.7436(8) 0.6234(4) 0.039(3) Uani 1 1 d . . . . .
H26 H 0.273799 0.692105 0.613476 0.047 Uiso 1 1 calc R . . . .
C44 C 0.5197(10) 0.6040(8) 0.4579(5) 0.045(3) Uani 1 1 d . . . . .
C14 C 0.2670(10) 0.6970(8) 0.9173(5) 0.048(3) Uani 1 1 d . . . . .
C32 C 0.7257(10) 0.9614(7) 0.6132(5) 0.048(3) Uani 1 1 d . . . . .
H32A H 0.677829 0.966362 0.584092 0.072 Uiso 1 1 calc GR . . . .
H32B H 0.790457 0.998207 0.611490 0.072 Uiso 1 1 calc GR . . . .
H32C H 0.676918 0.971542 0.642206 0.072 Uiso 1 1 calc GR . . . .
C12 C 0.3660(9) 0.6467(8) 0.9108(5) 0.048(3) Uani 1 1 d . . . . .
C7 C 0.0268(10) 0.4339(7) 0.6576(5) 0.045(3) Uani 1 1 d . . . . .
H7A H 0.112073 0.440000 0.653790 0.068 Uiso 1 1 calc GR . . . .
H7B H -0.005111 0.412965 0.627586 0.068 Uiso 1 1 calc GR . . . .
H7C H 0.009568 0.399028 0.684666 0.068 Uiso 1 1 calc GR . . . .
C4 C 0.6854(10) 0.7382(8) 0.6121(4) 0.042(3) Uani 1 1 d . . . . .
C31 C 0.7758(10) 0.8801(7) 0.6159(5) 0.043(3) Uani 1 1 d . . . . .
C6 C -0.0014(12) 0.5687(8) 0.6259(5) 0.053(3) Uani 1 1 d . . . . .
H6A H -0.032852 0.619659 0.632775 0.079 Uiso 1 1 calc GR . . . .
H6B H -0.035929 0.548858 0.596104 0.079 Uiso 1 1 calc GR . . . .
H6C H 0.084177 0.571683 0.621660 0.079 Uiso 1 1 calc GR . . . .
C8 C -0.1685(9) 0.5069(8) 0.6750(6) 0.056(4) Uani 1 1 d . . . . .
H8A H -0.186674 0.472905 0.702368 0.084 Uiso 1 1 calc GR . . . .
H8B H -0.201113 0.485627 0.645160 0.084 Uiso 1 1 calc GR . . . .
H8C H -0.203239 0.557190 0.681278 0.084 Uiso 1 1 calc GR . . . .
C47 C 0.2887(12) 0.9309(8) 0.5237(5) 0.054(3) Uani 1 1 d . . . . .
H47A H 0.287902 0.882776 0.542566 0.065 Uiso 1 1 calc R . . . .
H47B H 0.318230 0.919309 0.490396 0.065 Uiso 1 1 calc R . . . .
C33 C 0.8545(11) 0.8662(8) 0.5686(5) 0.050(3) Uani 1 1 d . . . . .
H33A H 0.886962 0.814470 0.569275 0.076 Uiso 1 1 calc GR . . . .
H33B H 0.918842 0.903311 0.567486 0.076 Uiso 1 1 calc GR . . . .
H33C H 0.806380 0.872230 0.539631 0.076 Uiso 1 1 calc GR . . . .
C34 C 0.8424(11) 0.8689(9) 0.6640(5) 0.057(4) Uani 1 1 d . . . . .
H34A H 0.786706 0.871954 0.691572 0.086 Uiso 1 1 calc GR . . . .
H34B H 0.902014 0.908798 0.667067 0.086 Uiso 1 1 calc GR . . . .
H34C H 0.880533 0.818776 0.663841 0.086 Uiso 1 1 calc GR . . . .
B1 B 0.0607(10) 0.6259(8) 0.8081(5) 0.034(3) Uani 1 1 d . . . . .
B2 B 0.5489(10) 0.7020(7) 0.6110(6) 0.038(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C25 2.046(11) . ?
Fe1 C21 2.041(11) . ?
Fe1 C28 2.061(11) . ?
Fe1 C29 2.047(12) . ?
Fe1 C24 2.029(10) . ?
Fe1 C27 2.056(10) . ?
Fe1 C30 2.047(10) . ?
Fe1 C23 2.063(11) . ?
Fe1 C22 2.060(11) . ?
Fe1 C26 2.043(11) . ?
Cl2 C47 1.763(13) . ?
Cl1 C47 1.774(13) . ?
F1 C13 1.353(12) . ?
F15 C35 1.347(12) . ?
F10 C16 1.344(12) . ?
F11 C39 1.362(12) . ?
F6 C20 1.362(13) . ?
F20 C42 1.362(11) . ?
F5 C10 1.362(14) . ?
F7 C19 1.336(12) . ?
F13 C37 1.349(12) . ?
F8 C18 1.344(12) . ?
F12 C38 1.336(12) . ?
F16 C46 1.344(12) . ?
F14 C36 1.324(13) . ?
F9 C17 1.342(13) . ?
F4 C11 1.361(13) . ?
F19 C43 1.322(13) . ?
F3 C12 1.351(14) . ?
F18 C44 1.314(14) . ?
F17 C45 1.394(13) . ?
O1 C2 1.292(14) . ?
O1 B1 1.512(15) . ?
O2 C2 1.233(16) . ?
F2 C14 1.328(15) . ?
O3 C4 1.228(13) . ?
N3 C3 1.338(12) . ?
N3 C4 1.436(15) . ?
N3 C31 1.515(14) . ?
N1 C1 1.357(13) . ?
N1 C2 1.437(15) . ?
N1 C5 1.513(14) . ?
N2 C1 1.281(14) . ?
N2 C21 1.431(13) . ?
N2 B1 1.580(15) . ?
N4 C3 1.316(13) . ?
N4 C30 1.449(13) . ?
N4 B2 1.588(14) . ?
C1 H1 0.9300 . ?
C25 H25 0.9300 . ?
C25 C21 1.416(13) . ?
C25 C24 1.412(15) . ?
C38 C39 1.393(14) . ?
C38 C37 1.390(16) . ?
C21 C22 1.423(16) . ?
C16 C15 1.397(15) . ?
C16 C17 1.393(14) . ?
C15 C20 1.371(14) . ?
C15 B1 1.633(15) . ?
C42 C43 1.357(17) . ?
C42 C41 1.365(16) . ?
C39 C40 1.370(14) . ?
C35 C36 1.386(15) . ?
C35 C40 1.384(15) . ?
C10 C9 1.386(15) . ?
C10 C11 1.353(17) . ?
C37 C36 1.364(15) . ?
C3 H3 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.424(15) . ?
C28 C27 1.417(16) . ?
C9 C13 1.388(16) . ?
C9 B1 1.617(15) . ?
C29 H29 0.9300 . ?
C29 C30 1.439(17) . ?
C13 C14 1.382(16) . ?
C24 H24 0.9300 . ?
C24 C23 1.409(15) . ?
C17 C18 1.362(16) . ?
C46 C41 1.417(16) . ?
C46 C45 1.346(17) . ?
C43 C44 1.434(18) . ?
C20 C19 1.389(14) . ?
C40 B2 1.624(17) . ?
C27 H27 0.9300 . ?
C27 C26 1.403(15) . ?
C5 C7 1.567(15) . ?
C5 C6 1.510(17) . ?
C5 C8 1.536(14) . ?
C30 C26 1.372(16) . ?
C23 H23 0.9300 . ?
C23 C22 1.442(14) . ?
C41 B2 1.626(19) . ?
C19 C18 1.377(16) . ?
C45 C44 1.349(16) . ?
C22 H22 0.9300 . ?
C11 C12 1.334(19) . ?
C26 H26 0.9300 . ?
C14 C12 1.411(17) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31 1.507(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C4 B2 1.645(16) . ?
C31 C33 1.552(16) . ?
C31 C34 1.520(18) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
C25 Fe1 C28 174.1(4) . . ?
C25 Fe1 C29 145.3(4) . . ?
C25 Fe1 C27 137.1(5) . . ?
C25 Fe1 C30 117.7(4) . . ?
C25 Fe1 C23 68.7(5) . . ?
C25 Fe1 C22 67.9(5) . . ?
C21 Fe1 C25 40.6(4) . . ?
C21 Fe1 C28 133.6(4) . . ?
C21 Fe1 C29 167.3(5) . . ?
C21 Fe1 C27 114.3(4) . . ?
C21 Fe1 C30 151.5(4) . . ?
C21 Fe1 C23 69.1(4) . . ?
C21 Fe1 C22 40.6(4) . . ?
C21 Fe1 C26 122.4(5) . . ?
C28 Fe1 C23 111.5(5) . . ?
C29 Fe1 C28 40.6(4) . . ?
C29 Fe1 C27 68.6(5) . . ?
C29 Fe1 C23 101.5(5) . . ?
C29 Fe1 C22 126.8(5) . . ?
C24 Fe1 C25 40.5(4) . . ?
C24 Fe1 C21 68.0(4) . . ?
C24 Fe1 C28 143.0(4) . . ?
C24 Fe1 C29 110.7(4) . . ?
C24 Fe1 C27 173.1(4) . . ?
C24 Fe1 C30 107.8(4) . . ?
C24 Fe1 C23 40.3(4) . . ?
C24 Fe1 C22 67.5(4) . . ?
C24 Fe1 C26 133.1(4) . . ?
C27 Fe1 C28 40.3(5) . . ?
C27 Fe1 C23 146.4(5) . . ?
C27 Fe1 C22 118.8(4) . . ?
C30 Fe1 C28 67.3(5) . . ?
C30 Fe1 C29 41.1(5) . . ?
C30 Fe1 C27 66.9(4) . . ?
C30 Fe1 C23 127.0(4) . . ?
C30 Fe1 C22 166.1(5) . . ?
C22 Fe1 C28 108.1(5) . . ?
C22 Fe1 C23 40.9(4) . . ?
C26 Fe1 C25 114.2(5) . . ?
C26 Fe1 C28 67.2(5) . . ?
C26 Fe1 C29 68.2(5) . . ?
C26 Fe1 C27 40.0(4) . . ?
C26 Fe1 C30 39.2(4) . . ?
C26 Fe1 C23 166.2(4) . . ?
C26 Fe1 C22 152.8(4) . . ?
C2 O1 B1 124.6(10) . . ?
C3 N3 C4 108.5(8) . . ?
C3 N3 C31 124.1(8) . . ?
C4 N3 C31 126.9(8) . . ?
C1 N1 C2 118.0(10) . . ?
C1 N1 C5 120.5(9) . . ?
C2 N1 C5 121.5(9) . . ?
C1 N2 C21 121.0(9) . . ?
C1 N2 B1 119.8(9) . . ?
C21 N2 B1 119.0(9) . . ?
C3 N4 C30 120.6(9) . . ?
C3 N4 B2 109.8(8) . . ?
C30 N4 B2 129.6(9) . . ?
N1 C1 H1 117.3 . . ?
N2 C1 N1 125.5(10) . . ?
N2 C1 H1 117.3 . . ?
Fe1 C25 H25 126.6 . . ?
C21 C25 Fe1 69.5(6) . . ?
C21 C25 H25 126.4 . . ?
C24 C25 Fe1 69.1(6) . . ?
C24 C25 H25 126.4 . . ?
C24 C25 C21 107.3(9) . . ?
F12 C38 C39 121.9(9) . . ?
F12 C38 C37 119.8(9) . . ?
C37 C38 C39 118.3(9) . . ?
N2 C21 Fe1 133.1(8) . . ?
C25 C21 Fe1 69.9(6) . . ?
C25 C21 N2 123.8(9) . . ?
C25 C21 C22 107.8(9) . . ?
C22 C21 Fe1 70.4(6) . . ?
C22 C21 N2 127.6(9) . . ?
F10 C16 C15 119.8(9) . . ?
F10 C16 C17 116.3(9) . . ?
C17 C16 C15 124.0(10) . . ?
C16 C15 B1 117.6(9) . . ?
C20 C15 C16 113.2(9) . . ?
C20 C15 B1 129.2(10) . . ?
F20 C42 C41 120.9(11) . . ?
C43 C42 F20 113.5(10) . . ?
C43 C42 C41 125.4(10) . . ?
F11 C39 C38 113.9(9) . . ?
F11 C39 C40 122.2(9) . . ?
C40 C39 C38 123.7(10) . . ?
F15 C35 C36 116.1(10) . . ?
F15 C35 C40 119.5(9) . . ?
C40 C35 C36 124.4(10) . . ?
F5 C10 C9 117.5(10) . . ?
C11 C10 F5 117.6(11) . . ?
C11 C10 C9 124.9(12) . . ?
F13 C37 C38 118.3(10) . . ?
F13 C37 C36 121.1(11) . . ?
C36 C37 C38 120.5(10) . . ?
N3 C3 H3 121.4 . . ?
N4 C3 N3 117.3(9) . . ?
N4 C3 H3 121.4 . . ?
Fe1 C28 H28 127.1 . . ?
C29 C28 Fe1 69.2(6) . . ?
C29 C28 H28 125.5 . . ?
C27 C28 Fe1 69.7(6) . . ?
C27 C28 H28 125.5 . . ?
C27 C28 C29 108.9(10) . . ?
C10 C9 C13 112.7(9) . . ?
C10 C9 B1 122.0(10) . . ?
C13 C9 B1 125.0(9) . . ?
Fe1 C29 H29 124.6 . . ?
C28 C29 Fe1 70.2(6) . . ?
C28 C29 H29 127.4 . . ?
C28 C29 C30 105.2(10) . . ?
C30 C29 Fe1 69.4(6) . . ?
C30 C29 H29 127.4 . . ?
F1 C13 C9 121.3(9) . . ?
F1 C13 C14 113.9(11) . . ?
C14 C13 C9 124.8(10) . . ?
O1 C2 N1 118.1(12) . . ?
O2 C2 O1 121.8(11) . . ?
O2 C2 N1 119.8(11) . . ?
Fe1 C24 H24 125.4 . . ?
C25 C24 Fe1 70.4(6) . . ?
C25 C24 H24 124.7 . . ?
C23 C24 Fe1 71.2(6) . . ?
C23 C24 C25 110.6(9) . . ?
C23 C24 H24 124.7 . . ?
F9 C17 C16 120.1(9) . . ?
F9 C17 C18 120.6(9) . . ?
C18 C17 C16 119.2(11) . . ?
F16 C46 C41 118.9(10) . . ?
F16 C46 C45 119.4(10) . . ?
C45 C46 C41 121.7(10) . . ?
F14 C36 C35 121.0(10) . . ?
F14 C36 C37 120.8(10) . . ?
C37 C36 C35 118.2(10) . . ?
F19 C43 C42 124.3(11) . . ?
F19 C43 C44 116.4(11) . . ?
C42 C43 C44 119.1(10) . . ?
F6 C20 C15 120.1(9) . . ?
F6 C20 C19 114.7(9) . . ?
C15 C20 C19 125.0(11) . . ?
C39 C40 C35 114.6(9) . . ?
C39 C40 B2 122.9(10) . . ?
C35 C40 B2 122.4(9) . . ?
Fe1 C27 H27 125.7 . . ?
C28 C27 Fe1 70.0(6) . . ?
C28 C27 H27 126.4 . . ?
C26 C27 Fe1 69.5(6) . . ?
C26 C27 C28 107.2(10) . . ?
C26 C27 H27 126.4 . . ?
N1 C5 C7 108.8(8) . . ?
N1 C5 C8 108.3(10) . . ?
C6 C5 N1 110.8(9) . . ?
C6 C5 C7 108.0(10) . . ?
C6 C5 C8 110.4(10) . . ?
C8 C5 C7 110.5(10) . . ?
N4 C30 Fe1 127.1(8) . . ?
C29 C30 Fe1 69.5(6) . . ?
C29 C30 N4 124.8(10) . . ?
C26 C30 Fe1 70.3(6) . . ?
C26 C30 N4 125.8(11) . . ?
C26 C30 C29 109.4(10) . . ?
Fe1 C23 H23 126.4 . . ?
C24 C23 Fe1 68.6(6) . . ?
C24 C23 H23 127.2 . . ?
C24 C23 C22 105.6(10) . . ?
C22 C23 Fe1 69.4(6) . . ?
C22 C23 H23 127.2 . . ?
C42 C41 C46 113.8(11) . . ?
C42 C41 B2 128.0(10) . . ?
C46 C41 B2 118.1(9) . . ?
F7 C19 C20 121.3(10) . . ?
F7 C19 C18 119.9(9) . . ?
C18 C19 C20 118.7(10) . . ?
F8 C18 C17 120.4(11) . . ?
F8 C18 C19 119.8(10) . . ?
C17 C18 C19 119.6(10) . . ?
C46 C45 F17 118.1(10) . . ?
C46 C45 C44 124.1(11) . . ?
C44 C45 F17 117.7(11) . . ?
Fe1 C22 H22 127.3 . . ?
C21 C22 Fe1 69.0(6) . . ?
C21 C22 C23 108.7(9) . . ?
C21 C22 H22 125.6 . . ?
C23 C22 Fe1 69.6(6) . . ?
C23 C22 H22 125.6 . . ?
C10 C11 F4 119.9(12) . . ?
C12 C11 F4 119.5(11) . . ?
C12 C11 C10 120.6(11) . . ?
Fe1 C26 H26 125.2 . . ?
C27 C26 Fe1 70.5(6) . . ?
C27 C26 H26 125.4 . . ?
C30 C26 Fe1 70.5(6) . . ?
C30 C26 C27 109.2(11) . . ?
C30 C26 H26 125.4 . . ?
F18 C44 C43 120.4(10) . . ?
F18 C44 C45 123.9(11) . . ?
C45 C44 C43 115.6(11) . . ?
F2 C14 C13 122.9(11) . . ?
F2 C14 C12 119.7(11) . . ?
C13 C14 C12 117.4(12) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
F3 C12 C14 117.8(12) . . ?
C11 C12 F3 122.8(11) . . ?
C11 C12 C14 119.4(11) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C4 N3 120.3(11) . . ?
O3 C4 B2 132.2(12) . . ?
N3 C4 B2 107.4(9) . . ?
N3 C31 C33 107.0(10) . . ?
N3 C31 C34 108.0(9) . . ?
C32 C31 N3 109.8(8) . . ?
C32 C31 C33 107.9(10) . . ?
C32 C31 C34 110.3(11) . . ?
C34 C31 C33 113.8(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Cl2 C47 Cl1 110.9(7) . . ?
Cl2 C47 H47A 109.5 . . ?
Cl2 C47 H47B 109.5 . . ?
Cl1 C47 H47A 109.5 . . ?
Cl1 C47 H47B 109.5 . . ?
H47A C47 H47B 108.0 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 B1 N2 105.0(9) . . ?
O1 B1 C15 107.2(8) . . ?
O1 B1 C9 107.2(9) . . ?
N2 B1 C15 111.3(9) . . ?
N2 B1 C9 107.2(8) . . ?
C9 B1 C15 118.0(9) . . ?
N4 B2 C40 112.8(9) . . ?
N4 B2 C41 113.5(10) . . ?
N4 B2 C4 96.2(8) . . ?
C40 B2 C41 115.4(9) . . ?
C40 B2 C4 112.4(9) . . ?
C41 B2 C4 104.6(9) . . ?

_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 0.500 0.500 262.0 49.6 ?
2 -0.107 0.349 -0.008 10.3 0.8 ?
3 0.107 0.651 0.008 10.3 0.8 ?
4 0.500 1.000 0.000 262.0 49.6 ?
5 0.393 0.151 0.492 10.3 0.8 ?
6 0.607 0.849 0.508 10.3 0.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'Coated in paratone oil. Mounted on a nylon loop'
_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 3.118
_oxdiff_exptl_absorpt_empirical_full_min 0.411
####################################################################### 
# 
# 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_opegpierscntbuabs
_database_code_depnum_ccdc_archive 'CCDC 1969195'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H46 B2 F20 Fe N6'
_chemical_formula_sum            'C54 H46 B2 F20 Fe N6'
_chemical_formula_weight         1236.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H46B2F20B2Fe1N6
_chemical_oxdiff_usercomment     'prism yellow'
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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.77070(10)
_cell_length_b                   11.77070(10)
_cell_length_c                   38.8441(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5381.83(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21978
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.7360
_cell_measurement_theta_min      3.8560
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    3.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_recrystallization_method 
'Slow evaporation of dichloromethane solution'
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34806
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.765
_diffrn_reflns_theta_min         3.924
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  15.00   1.00   12.50    --  -41.59  38.00 150.00   77
  2  ω    -66.00  32.00   1.00   12.50    --  -41.59  38.00  30.00   98
  3  ω    -93.00  -5.00   1.00   12.50    --  -41.59 125.00 120.00   88
  4  ω   -107.00 -17.00   1.00   12.50    --  -41.59 -38.00-150.00   90
  5  ω     45.00  92.00   1.00   12.50    --   41.59-125.00  60.00   47
  6  ω     46.00 111.00   1.00   35.00    --  112.00-111.00 150.00   65
  7  ω     36.00 140.00   1.00   35.00    --  112.00 -30.00-150.00  104
  8  ω    106.00 138.00   1.00   35.00    --  112.00 -45.00 -30.00   32
  9  ω     54.00 139.00   1.00   35.00    --  112.00 -61.00-120.00   85
 10  ω     39.00 113.00   1.00   35.00    --  112.00-111.00 -90.00   74
 11  ω     42.00 109.00   1.00   35.00    --  112.00 -94.00 150.00   67
 12  ω     59.00 177.00   1.00   35.00    --  112.00  15.00  90.00  118
 13  ω     41.00 125.00   1.00   35.00    --  112.00 -45.00 120.00   84
 14  ω     45.00  76.00   1.00   35.00    --  112.00-111.00  90.00   31
 15  ω     88.00 113.00   1.00   35.00    --  112.00-111.00  90.00   25
 16  ω     39.00  64.00   1.00   35.00    --  112.00 -45.00 -30.00   25
;
_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      -0.0605956000
_diffrn_orient_matrix_UB_12      0.1141393000
_diffrn_orient_matrix_UB_13      0.0062575000
_diffrn_orient_matrix_UB_21      -0.0840571000
_diffrn_orient_matrix_UB_22      -0.0593093000
_diffrn_orient_matrix_UB_23      0.0245220000
_diffrn_orient_matrix_UB_31      0.0798700000
_diffrn_orient_matrix_UB_32      0.0241988000
_diffrn_orient_matrix_UB_33      0.0305535000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5426
_reflns_number_total             5566
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (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         0.309
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0091(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.045
_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)+(0.0704P)²+0.4029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C25(H25), C24(H24), C27(H27), C26(H26)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C),
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_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 0.19753(3) 1.19753(3) 0.500000 0.02246(13) Uani 1 2 d S T P . .
F6 F 0.64920(12) 0.86127(13) 0.49427(4) 0.0290(3) Uani 1 1 d . . . . .
F1 F 0.31797(12) 0.63774(12) 0.50662(3) 0.0291(3) Uani 1 1 d . . . . .
F10 F 0.41402(12) 1.03311(12) 0.57892(4) 0.0291(3) Uani 1 1 d . . . . .
F5 F 0.48824(13) 0.96586(13) 0.45797(4) 0.0305(3) Uani 1 1 d . . . . .
F9 F 0.59365(14) 1.14465(12) 0.60311(4) 0.0335(3) Uani 1 1 d . . . . .
F2 F 0.30942(13) 0.54463(13) 0.44520(4) 0.0335(3) Uani 1 1 d . . . . .
F3 F 0.37350(14) 0.66635(15) 0.38780(4) 0.0389(4) Uani 1 1 d . . . . .
F8 F 0.80210(14) 1.11658(14) 0.57374(4) 0.0395(4) Uani 1 1 d . . . . .
F7 F 0.82502(13) 0.97686(16) 0.51873(4) 0.0382(4) Uani 1 1 d . . . . .
F4 F 0.46956(14) 0.87369(17) 0.39617(4) 0.0398(4) Uani 1 1 d . . . . .
N2 N 0.30146(17) 0.96136(16) 0.51952(5) 0.0224(4) Uani 1 1 d . . . . .
N1 N 0.23398(16) 0.83812(16) 0.55842(5) 0.0229(4) Uani 1 1 d . . . . .
N3 N 0.38450(18) 0.73035(16) 0.57796(5) 0.0252(4) Uani 1 1 d . . . . .
C17 C 0.52003(19) 0.94375(19) 0.53456(6) 0.0224(4) Uani 1 1 d . . . . .
C11 C 0.40666(18) 0.8074(2) 0.48613(6) 0.0230(4) Uani 1 1 d . . . . .
C18 C 0.6291(2) 0.9327(2) 0.52076(6) 0.0250(4) Uani 1 1 d . . . . .
C20 C 0.7110(2) 1.0621(2) 0.56117(7) 0.0300(5) Uani 1 1 d . . . . .
C1 C 0.21585(19) 0.92693(19) 0.53830(6) 0.0231(4) Uani 1 1 d . . . . .
H1 H 0.145665 0.963133 0.537535 0.028 Uiso 1 1 calc R . . . .
C2 C 0.35296(19) 0.80091(18) 0.55547(5) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.35991(19) 0.7005(2) 0.48042(6) 0.0239(4) Uani 1 1 d . . . . .
C13 C 0.3507(2) 0.6504(2) 0.44818(6) 0.0276(5) Uani 1 1 d . . . . .
C25 C 0.2211(2) 1.1543(2) 0.44936(6) 0.0312(5) Uani 1 1 d . . . . .
H25 H 0.177427 1.178866 0.430849 0.037 Uiso 1 1 calc R . . . .
C23 C 0.28737(19) 1.04980(19) 0.49513(6) 0.0242(4) Uani 1 1 d . . . . .
C15 C 0.4328(2) 0.8156(2) 0.42366(6) 0.0297(5) Uani 1 1 d . . . . .
C22 C 0.5137(2) 1.01741(19) 0.56247(6) 0.0238(4) Uani 1 1 d . . . . .
C24 C 0.2012(2) 1.0552(2) 0.46932(6) 0.0269(5) Uani 1 1 d . . . . .
H24 H 0.142570 1.003189 0.466151 0.032 Uiso 1 1 calc R . . . .
C16 C 0.44205(19) 0.8617(2) 0.45621(6) 0.0261(5) Uani 1 1 d . . . . .
C21 C 0.6058(2) 1.07577(19) 0.57599(6) 0.0272(5) Uani 1 1 d . . . . .
C27 C 0.3607(2) 1.1454(2) 0.49109(7) 0.0293(5) Uani 1 1 d . . . . .
H27 H 0.423718 1.162786 0.504553 0.035 Uiso 1 1 calc R . . . .
C3 C 0.1461(2) 0.7878(2) 0.58216(6) 0.0284(5) Uani 1 1 d . . . . .
C10 C 0.5560(2) 0.6482(2) 0.54725(7) 0.0320(5) Uani 1 1 d . . . . .
H10A H 0.510815 0.594225 0.534788 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.629418 0.616094 0.551911 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.564817 0.715921 0.533731 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.3849(2) 0.7100(2) 0.41944(6) 0.0298(5) Uani 1 1 d . . . . .
C7 C 0.4971(2) 0.6776(2) 0.58128(6) 0.0298(5) Uani 1 1 d . . . . .
C5 C 0.1812(2) 0.8106(2) 0.61954(6) 0.0332(5) Uani 1 1 d . . . . .
H5A H 0.251053 0.771742 0.624395 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.122882 0.783570 0.634762 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.191485 0.890754 0.622857 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.7225(2) 0.9898(2) 0.53317(6) 0.0288(5) Uani 1 1 d . . . . .
C26 C 0.3194(2) 1.2094(2) 0.46257(7) 0.0345(6) Uani 1 1 d . . . . .
H26 H 0.351329 1.275946 0.454026 0.041 Uiso 1 1 calc R . . . .
C4 C 0.0311(2) 0.8431(3) 0.57522(7) 0.0361(6) Uani 1 1 d . . . . .
H4A H 0.035350 0.922687 0.580401 0.054 Uiso 1 1 calc GR . . . .
H4B H -0.025641 0.808123 0.589457 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.011355 0.833108 0.551434 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.1372(3) 0.6605(2) 0.57508(8) 0.0407(6) Uani 1 1 d . . . . .
H6A H 0.114056 0.648613 0.551657 0.061 Uiso 1 1 calc GR . . . .
H6B H 0.082160 0.627428 0.590311 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.209811 0.625445 0.578814 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.5716(3) 0.7543(3) 0.60345(7) 0.0396(6) Uani 1 1 d . . . . .
H9A H 0.591209 0.821320 0.590673 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.639572 0.714389 0.609754 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.530806 0.775551 0.623861 0.059 Uiso 1 1 calc GR . . . .
B1 B 0.4051(2) 0.8755(2) 0.52303(6) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.4745(3) 0.5680(2) 0.60127(8) 0.0447(7) Uani 1 1 d . . . . .
H8A H 0.433500 0.585387 0.621975 0.067 Uiso 1 1 calc GR . . . .
H8B H 0.545478 0.532669 0.607069 0.067 Uiso 1 1 calc GR . . . .
H8C H 0.430362 0.517190 0.587322 0.067 Uiso 1 1 calc GR . . . .


_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 C25 2.051(2) 7_466 ?
Fe1 C25 2.051(2) . ?
Fe1 C23 2.044(2) . ?
Fe1 C23 2.044(2) 7_466 ?
Fe1 C24 2.057(2) 7_466 ?
Fe1 C24 2.057(2) . ?
Fe1 C27 2.046(2) . ?
Fe1 C27 2.046(2) 7_466 ?
Fe1 C26 2.047(3) 7_466 ?
Fe1 C26 2.047(3) . ?
F6 C18 1.350(3) . ?
F1 C12 1.351(3) . ?
F10 C22 1.349(3) . ?
F5 C16 1.343(3) . ?
F9 C21 1.337(3) . ?
F2 C13 1.341(3) . ?
F3 C14 1.339(3) . ?
F8 C20 1.341(3) . ?
F7 C19 1.339(3) . ?
F4 C15 1.340(3) . ?
N2 C1 1.308(3) . ?
N2 C23 1.417(3) . ?
N2 B1 1.590(3) . ?
N1 C1 1.323(3) . ?
N1 C2 1.472(3) . ?
N1 C3 1.507(3) . ?
N3 C2 1.261(3) . ?
N3 C7 1.470(3) . ?
C17 C18 1.397(3) . ?
C17 C22 1.390(3) . ?
C17 B1 1.635(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.390(3) . ?
C11 B1 1.643(3) . ?
C18 C19 1.376(4) . ?
C20 C21 1.376(4) . ?
C20 C19 1.387(4) . ?
C1 H1 0.9300 . ?
C2 B1 1.654(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.378(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.420(4) . ?
C25 C26 1.422(4) . ?
C23 C24 1.428(3) . ?
C23 C27 1.427(3) . ?
C15 C16 1.380(3) . ?
C15 C14 1.375(4) . ?
C22 C21 1.386(3) . ?
C24 H24 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.425(3) . ?
C3 C5 1.533(3) . ?
C3 C4 1.526(4) . ?
C3 C6 1.527(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C7 1.532(3) . ?
C7 C9 1.525(4) . ?
C7 C8 1.529(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C26 H26 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
C25 Fe1 C25 170.83(17) . 7_466 ?
C25 Fe1 C24 132.16(11) . 7_466 ?
C25 Fe1 C24 40.45(10) . . ?
C25 Fe1 C24 132.16(11) 7_466 . ?
C25 Fe1 C24 40.46(10) 7_466 7_466 ?
C23 Fe1 C25 68.29(9) . . ?
C23 Fe1 C25 109.40(9) 7_466 . ?
C23 Fe1 C25 68.29(9) 7_466 7_466 ?
C23 Fe1 C25 109.41(9) . 7_466 ?
C23 Fe1 C23 152.74(14) . 7_466 ?
C23 Fe1 C24 119.52(9) . 7_466 ?
C23 Fe1 C24 40.76(10) 7_466 7_466 ?
C23 Fe1 C24 119.52(10) 7_466 . ?
C23 Fe1 C24 40.76(10) . . ?
C23 Fe1 C27 40.85(10) . . ?
C23 Fe1 C27 165.80(10) 7_466 . ?
C23 Fe1 C27 165.80(10) . 7_466 ?
C23 Fe1 C27 40.85(10) 7_466 7_466 ?
C23 Fe1 C26 128.79(10) 7_466 . ?
C23 Fe1 C26 128.79(10) . 7_466 ?
C23 Fe1 C26 68.27(10) . . ?
C23 Fe1 C26 68.27(10) 7_466 7_466 ?
C24 Fe1 C24 111.69(14) 7_466 . ?
C27 Fe1 C25 68.67(10) . . ?
C27 Fe1 C25 115.85(10) 7_466 . ?
C27 Fe1 C25 115.85(10) . 7_466 ?
C27 Fe1 C25 68.67(10) 7_466 7_466 ?
C27 Fe1 C24 68.80(10) . . ?
C27 Fe1 C24 150.37(9) 7_466 . ?
C27 Fe1 C24 68.80(10) 7_466 7_466 ?
C27 Fe1 C24 150.37(9) . 7_466 ?
C27 Fe1 C27 126.25(15) . 7_466 ?
C27 Fe1 C26 105.43(11) 7_466 . ?
C27 Fe1 C26 105.43(11) . 7_466 ?
C27 Fe1 C26 40.75(10) . . ?
C27 Fe1 C26 40.75(10) 7_466 7_466 ?
C26 Fe1 C25 147.78(12) 7_466 . ?
C26 Fe1 C25 40.62(12) . . ?
C26 Fe1 C25 40.62(12) 7_466 7_466 ?
C26 Fe1 C25 147.78(12) . 7_466 ?
C26 Fe1 C24 168.81(10) . 7_466 ?
C26 Fe1 C24 168.81(10) 7_466 . ?
C26 Fe1 C24 68.26(11) 7_466 7_466 ?
C26 Fe1 C24 68.25(11) . . ?
C26 Fe1 C26 114.13(18) 7_466 . ?
C1 N2 C23 120.7(2) . . ?
C1 N2 B1 110.27(18) . . ?
C23 N2 B1 127.87(18) . . ?
C1 N1 C2 110.04(18) . . ?
C1 N1 C3 124.2(2) . . ?
C2 N1 C3 125.71(19) . . ?
C2 N3 C7 127.2(2) . . ?
C18 C17 B1 127.5(2) . . ?
C22 C17 C18 114.0(2) . . ?
C22 C17 B1 118.4(2) . . ?
C12 C11 B1 125.2(2) . . ?
C16 C11 C12 113.7(2) . . ?
C16 C11 B1 120.5(2) . . ?
F6 C18 C17 120.8(2) . . ?
F6 C18 C19 115.5(2) . . ?
C19 C18 C17 123.7(2) . . ?
F8 C20 C21 120.8(2) . . ?
F8 C20 C19 120.1(2) . . ?
C21 C20 C19 119.2(2) . . ?
N2 C1 N1 116.7(2) . . ?
N2 C1 H1 121.6 . . ?
N1 C1 H1 121.6 . . ?
N1 C2 B1 104.75(17) . . ?
N3 C2 N1 114.97(19) . . ?
N3 C2 B1 140.2(2) . . ?
F1 C12 C11 121.29(19) . . ?
F1 C12 C13 114.7(2) . . ?
C13 C12 C11 124.0(2) . . ?
F2 C13 C12 120.0(2) . . ?
F2 C13 C14 120.5(2) . . ?
C14 C13 C12 119.4(2) . . ?
Fe1 C25 H25 126.1 . . ?
C24 C25 Fe1 70.00(13) . . ?
C24 C25 H25 125.9 . . ?
C24 C25 C26 108.2(2) . . ?
C26 C25 Fe1 69.56(15) . . ?
C26 C25 H25 125.9 . . ?
N2 C23 Fe1 128.59(16) . . ?
N2 C23 C24 125.8(2) . . ?
N2 C23 C27 125.6(2) . . ?
C24 C23 Fe1 70.10(13) . . ?
C27 C23 Fe1 69.65(13) . . ?
C27 C23 C24 108.5(2) . . ?
F4 C15 C16 120.3(2) . . ?
F4 C15 C14 119.9(2) . . ?
C14 C15 C16 119.8(2) . . ?
F10 C22 C17 120.1(2) . . ?
F10 C22 C21 115.6(2) . . ?
C21 C22 C17 124.2(2) . . ?
Fe1 C24 H24 126.7 . . ?
C25 C24 Fe1 69.55(14) . . ?
C25 C24 C23 107.6(2) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 Fe1 69.14(13) . . ?
C23 C24 H24 126.2 . . ?
F5 C16 C11 119.9(2) . . ?
F5 C16 C15 116.0(2) . . ?
C15 C16 C11 124.1(2) . . ?
F9 C21 C20 119.8(2) . . ?
F9 C21 C22 121.0(2) . . ?
C20 C21 C22 119.2(2) . . ?
Fe1 C27 H27 126.0 . . ?
C23 C27 Fe1 69.50(13) . . ?
C23 C27 H27 126.4 . . ?
C26 C27 Fe1 69.68(14) . . ?
C26 C27 C23 107.2(2) . . ?
C26 C27 H27 126.4 . . ?
N1 C3 C5 109.0(2) . . ?
N1 C3 C4 109.46(19) . . ?
N1 C3 C6 108.8(2) . . ?
C4 C3 C5 109.4(2) . . ?
C4 C3 C6 109.0(2) . . ?
C6 C3 C5 111.2(2) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
F3 C14 C13 121.3(2) . . ?
F3 C14 C15 119.8(2) . . ?
C15 C14 C13 118.9(2) . . ?
N3 C7 C10 115.3(2) . . ?
N3 C7 C9 108.5(2) . . ?
N3 C7 C8 104.1(2) . . ?
C9 C7 C10 111.1(2) . . ?
C9 C7 C8 108.2(2) . . ?
C8 C7 C10 109.1(2) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F7 C19 C18 121.2(2) . . ?
F7 C19 C20 119.1(2) . . ?
C18 C19 C20 119.7(2) . . ?
Fe1 C26 H26 126.4 . . ?
C25 C26 Fe1 69.82(14) . . ?
C25 C26 C27 108.5(2) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 Fe1 69.57(14) . . ?
C27 C26 H26 125.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 B1 C17 110.24(18) . . ?
N2 B1 C11 104.11(17) . . ?
N2 B1 C2 96.77(17) . . ?
C17 B1 C11 118.02(18) . . ?
C17 B1 C2 111.03(18) . . ?
C11 B1 C2 114.19(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 
'Coated in paratone oil, mounted on a nylon loop'
_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 1.681
_oxdiff_exptl_absorpt_empirical_full_min 0.488
####################################################################### 
# 
# 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_fcada9bbn-fullpt75
_database_code_depnum_ccdc_archive 'CCDC 1969198'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H67 B2 Fe N4'
_chemical_formula_sum            'C48 H67 B2 Fe N4'
_chemical_formula_weight         777.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H28N8Fe
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'

_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                   6.8547(6)
_cell_length_b                   16.8578(13)
_cell_length_c                   18.2501(9)
_cell_angle_alpha                103.457(5)
_cell_angle_beta                 91.662(5)
_cell_angle_gamma                90.120(7)
_cell_volume                     2050.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      74.6610
_cell_measurement_theta_min      3.2000
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    3.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60704
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             838
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0269
0 0 1 0.0269
0 -1 0 0.0787
0 1 0 0.0787
-2 1 1 0.0266
2 -1 -1 0.0266

_exptl_crystal_recrystallization_method 
'Crystallized from toluene solution at room temperature'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.053
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 0.0004 -0.9998 -0.0023 -0.0218 -0.0840
0.0001 -0.0004 0.9998 0.0023 0.0218 0.0840
0.0003 -1.0008 0.0008 -0.0733 0.0487 -0.0331
-0.0003 1.0008 -0.0008 0.0733 -0.0487 0.0331
-1.9990 1.0061 1.0034 0.3474 0.3139 0.0076
1.9990 -1.0061 -1.0034 -0.3474 -0.3139 -0.0076

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13182
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.481
_diffrn_reflns_theta_min         2.695
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  26.00   1.00   11.00    --  -42.67  57.00 -30.00   93
  2  ω     47.00 133.00   1.00   38.50    --  111.00 -61.00-150.00   86
  3  ω   -111.00 -18.00   1.00   11.00    --  -42.67 -57.00-180.00   93
  4  ω     87.00 114.00   1.00   38.50    --  111.00  77.00 -30.00   27
  5  ω    -25.00  74.00   1.00   11.00    --   42.67 -77.00  60.00   99
  6  ω     93.00 178.00   1.00   38.50    --  111.00  30.00 -60.00   85
  7  ω     40.00  74.00   1.00   38.50    --  111.00-125.00 -90.00   34
  8  ω     39.00 110.00   1.00   38.50    --  111.00-125.00  60.00   71
  9  ω     77.00 117.00   1.00   38.50    --  111.00-125.00 -90.00   40
 10  ω    127.00 178.00   1.00   38.50    --  111.00  77.00 -30.00   51
 11  ω     45.00 138.00   1.00   38.50    --  111.00 -61.00   0.00   93
 12  ω     40.00 117.00   1.00   38.50    --  111.00-125.00-150.00   77
 13  ω    114.00 140.00   1.00   38.50    --  111.00 125.00-150.00   26
 14  ω    150.00 175.00   1.00   38.50    --  111.00 125.00-150.00   25
 15  ω     68.00 175.00   1.00   38.50    --  111.00  15.00  60.00  107
;
_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      -0.1357311000
_diffrn_orient_matrix_UB_12      0.0732323000
_diffrn_orient_matrix_UB_13      0.0023671000
_diffrn_orient_matrix_UB_21      -0.1706085000
_diffrn_orient_matrix_UB_22      -0.0486877000
_diffrn_orient_matrix_UB_23      0.0217479000
_diffrn_orient_matrix_UB_31      0.0550338000
_diffrn_orient_matrix_UB_32      0.0331285000
_diffrn_orient_matrix_UB_33      0.0840352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6044
_reflns_number_total             8117
_reflns_odcompleteness_completeness 96.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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         1.014
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8117
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0822
_refine_ls_restrained_S_all      1.051
_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)+(0.1327P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2368
_refine_special_details          
'Disorder in one of the adamantyl side arms ws modeled using SADI and ISOR restrains for a significant improvement of the refinement models. The formamidine hydrogen of this arm was not added since it is disordered and difficult to locate. This hydrogen is present abd could be an ambguosly assigned in the other identical side arm.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C46-C47 \\sim C35-C40
 with sigma of 0.02
 C46-C41 \\sim C35-C32
 with sigma of 0.02
 C46-C45 \\sim C35-C36
 with sigma of 0.02
 C49-C44 \\sim C38-C37
 with sigma of 0.02
 C49-C48 \\sim C38-C39
 with sigma of 0.02
 C50-C42 \\sim C31-C34
 with sigma of 0.02
 C50-C43 \\sim C31-C33
 with sigma of 0.02
 C50-C41 \\sim C31-C32
 with sigma of 0.02
 C50-N4 \\sim C31-N1A
 with sigma of 0.02
 C30-N4 \\sim C30-N1A
 with sigma of 0.02
 C44-C43 \\sim C37-C33
 with sigma of 0.02
 C44-C45 \\sim C37-C36
 with sigma of 0.02
 C48-C42 \\sim C39-C34
 with sigma of 0.02
 C48-C47 \\sim C39-C40
 with sigma of 0.02
 C46-C50 \\sim C35-C31
 with sigma of 0.04
 C46-C44 \\sim C35-C37
 with sigma of 0.04
 C46-C48 \\sim C35-C39
 with sigma of 0.04
 C49-C42 \\sim C38-C34
 with sigma of 0.04
 C49-C47 \\sim C38-C40
 with sigma of 0.04
 C49-C43 \\sim C38-C33
 with sigma of 0.04
 C49-C45 \\sim C38-C36
 with sigma of 0.04
 C50-C30 \\sim C31-C30
 with sigma of 0.04
 C50-C44 \\sim C31-C37
 with sigma of 0.04
 C50-C48 \\sim C31-C39
 with sigma of 0.04
 C44-C48 \\sim C37-C39
 with sigma of 0.04
 C42-C47 \\sim C34-C40
 with sigma of 0.04
 C42-C43 \\sim C34-C33
 with sigma of 0.04
 C42-C41 \\sim C34-C32
 with sigma of 0.04
 C42-N4 \\sim C34-N1A
 with sigma of 0.04
 C47-C41 \\sim C40-C32
 with sigma of 0.04
 C47-C45 \\sim C40-C36
 with sigma of 0.04
 C43-C41 \\sim C33-C32
 with sigma of 0.04
 C43-C45 \\sim C33-C36
 with sigma of 0.04
 C43-N4 \\sim C33-N1A
 with sigma of 0.04
 C41-C45 \\sim C32-C36
 with sigma of 0.04
 C41-N4 \\sim C32-N1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(C37)=Sof(H37)=Sof(C31)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(N1A)=1-FVAR(1)
 Sof(C46)=Sof(H46)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(C44)=Sof(H44)=
 Sof(C48)=Sof(H48)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(N4)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C55(H55), C17(H17), C21(H21), C46(H46), C11(H11), C51(H51), C15(H15),
 C13(H13), C44(H44), C48(H48), C35(H35), C39(H39), C37(H37)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C8(H8A,H8B), C23(H23A,H23B), C14(H14A,H14B), C58(H58A,H58B),
 C57(H57A,H57B), C20(H20A,H20B), C56(H56A,H56B), C9(H9A,H9B), C54(H54A,H54B),
 C10(H10A,H10B), C49(H49A,H49B), C53(H53A,H53B), C18(H18A,H18B), C22(H22A,H22B),
  C19(H19A,H19B), C52(H52A,H52B), C12(H12A,H12B), C16(H16A,H16B), C42(H42A,
 H42B), C47(H47A,H47B), C43(H43A,H43B), C41(H41A,H41B), C45(H45A,H45B),
 C32(H32A,H32B), C36(H36A,H36B), C40(H40A,H40B), C38(H38A,H38B), C34(H34A,H34B),
  C33(H33A,H33B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C3(H3), C26(H26), C5(H5), C27(H27), C29(H29), C4(H4), C28(H28)
;
_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 0.29409(9) 0.62790(4) 0.64015(3) 0.0287(2) Uani 1 1 d . . . . .
N2 N 0.2337(5) 0.6801(2) 0.83997(17) 0.0286(7) Uani 1 1 d . . . . .
N1 N 0.4271(5) 0.56594(19) 0.78717(16) 0.0242(6) Uani 1 1 d . . . . .
N3 N 0.1128(5) 0.7715(2) 0.57124(19) 0.0329(7) Uani 1 1 d . . . . .
C1 C 0.4708(5) 0.5950(2) 0.7216(2) 0.0270(7) Uani 1 1 d . . . . .
C2 C 0.5143(5) 0.6767(3) 0.7171(2) 0.0314(8) Uani 1 1 d . . . . .
H2 H 0.506340 0.723261 0.755955 0.038 Uiso 1 1 calc R . . . .
C6 C 0.3035(5) 0.6113(2) 0.84177(19) 0.0250(7) Uani 1 1 d . . . . .
H6 H 0.271088 0.588915 0.881878 0.030 Uiso 1 1 calc R . . . .
C3 C 0.5726(5) 0.6735(3) 0.6417(3) 0.0370(10) Uani 1 1 d . . . . .
H3 H 0.611576 0.717961 0.623487 0.044 Uiso 1 1 calc R . . . .
C26 C 0.1072(6) 0.6184(3) 0.5485(2) 0.0340(9) Uani 1 1 d . . . . .
H26 H 0.143228 0.605231 0.498421 0.041 Uiso 1 1 calc R . . . .
C25 C 0.0934(5) 0.6979(3) 0.5954(2) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.4961(6) 0.5421(3) 0.6481(2) 0.0318(8) Uani 1 1 d . . . . .
H5 H 0.474094 0.486026 0.634654 0.038 Uiso 1 1 calc R . . . .
C7 C 0.1103(6) 0.7224(2) 0.9014(2) 0.0303(8) Uani 1 1 d . . . . .
C24 C 0.8837(6) 0.4652(3) 0.8115(2) 0.0348(9) Uani 1 1 d . . . . .
H24A H 0.991577 0.434747 0.785690 0.042 Uiso 1 1 calc R . . . .
H24B H 0.920435 0.522431 0.823471 0.042 Uiso 1 1 calc R . . . .
C8 C 0.0704(6) 0.6781(3) 0.9652(2) 0.0338(9) Uani 1 1 d . . . . .
H8A H 0.006909 0.625953 0.944004 0.041 Uiso 1 1 calc R . . . .
H8B H 0.192987 0.667814 0.989109 0.041 Uiso 1 1 calc R . . . .
C27 C 0.0551(7) 0.5621(3) 0.5931(3) 0.0444(11) Uani 1 1 d . . . . .
H27 H 0.048542 0.505606 0.576326 0.053 Uiso 1 1 calc R . . . .
C29 C 0.0406(6) 0.6908(3) 0.6692(2) 0.0385(10) Uani 1 1 d . . . . .
H29 H 0.025698 0.733701 0.711027 0.046 Uiso 1 1 calc R . . . .
C55 C -0.1704(6) 0.7282(3) 0.4670(2) 0.0313(8) Uani 1 1 d . . . . .
H55 H -0.181793 0.681274 0.489749 0.038 Uiso 1 1 calc R . . . .
C17 C 0.7037(6) 0.4530(2) 0.7568(2) 0.0289(8) Uani 1 1 d . . . . .
H17 H 0.729453 0.479522 0.715587 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5612(6) 0.5917(3) 0.5996(2) 0.0383(10) Uani 1 1 d . . . . .
H4 H 0.590898 0.573301 0.549083 0.046 Uiso 1 1 calc R . . . .
C23 C 0.8560(7) 0.4389(3) 0.8857(2) 0.0425(11) Uani 1 1 d . . . . .
H23A H 0.860102 0.379825 0.875772 0.051 Uiso 1 1 calc R . . . .
H23B H 0.963872 0.460233 0.920333 0.051 Uiso 1 1 calc R . . . .
C28 C 0.0154(6) 0.6071(4) 0.6669(3) 0.0493(13) Uani 1 1 d . . . . .
H28 H -0.020903 0.585249 0.706832 0.059 Uiso 1 1 calc R . . . .
C14 C 0.0392(8) 0.8122(3) 1.0584(2) 0.0446(11) Uani 1 1 d . . . . .
H14A H 0.162595 0.803384 1.082542 0.054 Uiso 1 1 calc R . . . .
H14B H -0.042649 0.844725 1.096241 0.054 Uiso 1 1 calc R . . . .
C58 C -0.1658(8) 0.9118(3) 0.4882(3) 0.0489(12) Uani 1 1 d . . . . .
H58A H -0.169672 0.934760 0.542033 0.059 Uiso 1 1 calc R . . . .
H58B H -0.159917 0.956728 0.463440 0.059 Uiso 1 1 calc R . . . .
C57 C -0.3534(7) 0.8636(3) 0.4627(3) 0.0440(11) Uani 1 1 d . . . . .
H57A H -0.370831 0.856487 0.408569 0.053 Uiso 1 1 calc R . . . .
H57B H -0.462404 0.895301 0.486202 0.053 Uiso 1 1 calc R . . . .
C21 C 0.4818(6) 0.4540(3) 0.8692(2) 0.0363(9) Uani 1 1 d . . . . .
H21 H 0.369189 0.480516 0.896246 0.044 Uiso 1 1 calc R . . . .
C46 C 0.687(3) 0.9778(11) 0.7921(10) 0.050(6) Uani 0.572(6) 1 d D . P A 1
H46 H 0.814232 0.961547 0.809425 0.060 Uiso 0.572(6) 1 calc R . P A 1
C11 C -0.2209(8) 0.7892(4) 0.9238(2) 0.0505(14) Uani 1 1 d . . . . .
H11 H -0.345753 0.797898 0.899435 0.061 Uiso 1 1 calc R . . . .
C20 C 0.4299(7) 0.3632(3) 0.8346(3) 0.0470(11) Uani 1 1 d . . . . .
H20A H 0.418462 0.335644 0.875406 0.056 Uiso 1 1 calc R . . . .
H20B H 0.302840 0.360692 0.809299 0.056 Uiso 1 1 calc R . . . .
C56 C -0.3589(6) 0.7798(3) 0.4813(2) 0.0381(10) Uani 1 1 d . . . . .
H56A H -0.465221 0.748425 0.451906 0.046 Uiso 1 1 calc R . . . .
H56B H -0.389421 0.787379 0.534013 0.046 Uiso 1 1 calc R . . . .
C9 C 0.2049(7) 0.8054(3) 0.9369(3) 0.0402(10) Uani 1 1 d . . . . .
H9A H 0.228900 0.834194 0.897833 0.048 Uiso 1 1 calc R . . . .
H9B H 0.329575 0.797049 0.960427 0.048 Uiso 1 1 calc R . . . .
C54 C -0.1228(7) 0.6979(3) 0.3831(2) 0.0441(11) Uani 1 1 d . . . . .
H54A H -0.011629 0.661765 0.379138 0.053 Uiso 1 1 calc R . . . .
H54B H -0.233036 0.666319 0.356936 0.053 Uiso 1 1 calc R . . . .
C51 C 0.0230(7) 0.8606(3) 0.4714(4) 0.0493(12) Uani 1 1 d . . . . .
H51 H 0.134455 0.893863 0.496007 0.059 Uiso 1 1 calc R . . . .
C10 C -0.0885(7) 0.7373(3) 0.8657(2) 0.0416(11) Uani 1 1 d . . . . .
H10A H -0.068120 0.764666 0.825247 0.050 Uiso 1 1 calc R . . . .
H10B H -0.152015 0.685265 0.844063 0.050 Uiso 1 1 calc R . . . .
C49 C 0.396(3) 1.1007(10) 0.7921(9) 0.040(4) Uani 0.572(6) 1 d D . P A 1
H49A H 0.271542 1.120229 0.776772 0.048 Uiso 0.572(6) 1 calc R . P A 1
H49B H 0.463136 1.146122 0.825862 0.048 Uiso 0.572(6) 1 calc R . P A 1
C53 C -0.0771(8) 0.7661(4) 0.3439(3) 0.0575(16) Uani 1 1 d . . . . .
H53A H -0.023052 0.742396 0.295195 0.069 Uiso 1 1 calc R . . . .
H53B H -0.197860 0.792801 0.335020 0.069 Uiso 1 1 calc R . . . .
C18 C 0.6484(7) 0.3636(3) 0.7231(3) 0.0447(11) Uani 1 1 d . . . . .
H18A H 0.548117 0.361826 0.684117 0.054 Uiso 1 1 calc R . . . .
H18B H 0.761895 0.336010 0.699009 0.054 Uiso 1 1 calc R . . . .
C22 C 0.6635(7) 0.4680(3) 0.9237(2) 0.0426(11) Uani 1 1 d . . . . .
H22A H 0.675279 0.525827 0.947012 0.051 Uiso 1 1 calc R . . . .
H22B H 0.642914 0.439741 0.963512 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5748(8) 0.3161(3) 0.7785(4) 0.0521(13) Uani 1 1 d . . . . .
H19A H 0.685789 0.301107 0.806412 0.063 Uiso 1 1 calc R . . . .
H19B H 0.512491 0.266176 0.750298 0.063 Uiso 1 1 calc R . . . .
C52 C 0.0644(8) 0.8295(4) 0.3880(4) 0.0642(18) Uani 1 1 d . . . . .
H52A H 0.064748 0.875666 0.364755 0.077 Uiso 1 1 calc R . . . .
H52B H 0.194317 0.806527 0.383908 0.077 Uiso 1 1 calc R . . . .
C15 C 0.0745(8) 0.8573(3) 0.9962(3) 0.0452(11) Uani 1 1 d . . . . .
H15 H 0.138777 0.909882 1.017950 0.054 Uiso 1 1 calc R . . . .
C13 C -0.0603(7) 0.7303(3) 1.0241(2) 0.0389(10) Uani 1 1 d . . . . .
H13 H -0.083875 0.701713 1.064057 0.047 Uiso 1 1 calc R . . . .
C50 C 0.3860(19) 0.9268(6) 0.7129(5) 0.035(2) Uani 0.572(6) 1 d D . P A 1
C12 C -0.2561(7) 0.7450(4) 0.9864(3) 0.0480(12) Uani 1 1 d . . . . .
H12A H -0.321270 0.693186 0.965545 0.058 Uiso 1 1 calc R . . . .
H12B H -0.339630 0.777550 1.023648 0.058 Uiso 1 1 calc R . . . .
C16 C -0.1212(9) 0.8716(3) 0.9574(3) 0.0553(15) Uani 1 1 d . . . . .
H16A H -0.205031 0.905178 0.993807 0.066 Uiso 1 1 calc R . . . .
H16B H -0.098026 0.899867 0.917805 0.066 Uiso 1 1 calc R . . . .
C30 C 0.2269(7) 0.8342(4) 0.6179(3) 0.066(2) Uani 1 1 d D . . . .
B1 B 0.5260(6) 0.4967(3) 0.8024(2) 0.0252(8) Uani 1 1 d . . . . .
B2 B 0.0002(7) 0.7852(3) 0.5081(3) 0.0334(10) Uani 1 1 d . . . . .
C44 C 0.3600(14) 1.0332(5) 0.8335(4) 0.0322(18) Uani 0.572(6) 1 d D . P A 1
H44 H 0.278920 1.053826 0.877061 0.039 Uiso 0.572(6) 1 calc R . P A 1
C48 C 0.5160(14) 1.0699(5) 0.7237(4) 0.0360(19) Uani 0.572(6) 1 d D . P A 1
H48 H 0.534640 1.113409 0.697060 0.043 Uiso 0.572(6) 1 calc R . P A 1
C42 C 0.4138(11) 0.9972(5) 0.6716(4) 0.0374(18) Uani 0.572(6) 1 d D . P A 1
H42A H 0.490779 0.977974 0.627286 0.045 Uiso 0.572(6) 1 calc R . P A 1
H42B H 0.287512 1.013735 0.655232 0.045 Uiso 0.572(6) 1 calc R . P A 1
C47 C 0.7151(12) 1.0431(6) 0.7503(5) 0.0356(18) Uani 0.572(6) 1 d D . P A 1
H47A H 0.795241 1.022758 0.707125 0.043 Uiso 0.572(6) 1 calc R . P A 1
H47B H 0.781961 1.089438 0.782902 0.043 Uiso 0.572(6) 1 calc R . P A 1
C43 C 0.2583(11) 0.9612(5) 0.7803(4) 0.0388(19) Uani 0.572(6) 1 d D . P A 1
H43A H 0.134392 0.978491 0.762569 0.047 Uiso 0.572(6) 1 calc R . P A 1
H43B H 0.232544 0.918970 0.807007 0.047 Uiso 0.572(6) 1 calc R . P A 1
C41 C 0.5865(12) 0.9040(5) 0.7396(5) 0.044(2) Uani 0.572(6) 1 d D . P A 1
H41A H 0.666591 0.883874 0.696354 0.053 Uiso 0.572(6) 1 calc R . P A 1
H41B H 0.572306 0.860651 0.766013 0.053 Uiso 0.572(6) 1 calc R . P A 1
C45 C 0.5577(14) 1.0071(6) 0.8599(5) 0.041(2) Uani 0.572(6) 1 d D . P A 1
H45A H 0.539759 0.963557 0.885735 0.050 Uiso 0.572(6) 1 calc R . P A 1
H45B H 0.620321 1.052808 0.895067 0.050 Uiso 0.572(6) 1 calc R . P A 1
N4 N 0.2997(10) 0.8475(4) 0.6713(4) 0.0379(16) Uani 0.572(6) 1 d D . P A 1
C32 C 0.3669(14) 0.9159(6) 0.7744(5) 0.032(2) Uani 0.428(6) 1 d D . P A 2
H32A H 0.242605 0.916037 0.798528 0.039 Uiso 0.428(6) 1 calc R . P A 2
H32B H 0.411499 0.859944 0.760208 0.039 Uiso 0.428(6) 1 calc R . P A 2
C35 C 0.5166(16) 0.9679(7) 0.8301(6) 0.036(2) Uani 0.428(6) 1 d D . P A 2
H35 H 0.533703 0.945350 0.874693 0.043 Uiso 0.428(6) 1 calc R . P A 2
C36 C 0.4387(19) 1.0549(7) 0.8533(6) 0.035(3) Uani 0.428(6) 1 d D . P A 2
H36A H 0.314676 1.054439 0.877423 0.042 Uiso 0.428(6) 1 calc R . P A 2
H36B H 0.529598 1.088571 0.889175 0.042 Uiso 0.428(6) 1 calc R . P A 2
C40 C 0.708(3) 0.9681(13) 0.7924(9) 0.027(5) Uani 0.428(6) 1 d D . P A 2
H40A H 0.755929 0.912714 0.777882 0.033 Uiso 0.428(6) 1 calc R . P A 2
H40B H 0.802430 1.000275 0.827681 0.033 Uiso 0.428(6) 1 calc R . P A 2
C39 C 0.6871(14) 1.0034(7) 0.7223(6) 0.034(2) Uani 0.428(6) 1 d D . P A 2
H39 H 0.813728 1.004313 0.698883 0.041 Uiso 0.428(6) 1 calc R . P A 2
C38 C 0.6063(18) 1.0881(7) 0.7450(6) 0.037(2) Uani 0.428(6) 1 d D . P A 2
H38A H 0.588064 1.109696 0.700482 0.044 Uiso 0.428(6) 1 calc R . P A 2
H38B H 0.700162 1.122916 0.778548 0.044 Uiso 0.428(6) 1 calc R . P A 2
C37 C 0.412(3) 1.0905(12) 0.7844(10) 0.043(7) Uani 0.428(6) 1 d D U P A 2
H37 H 0.365335 1.146685 0.799209 0.052 Uiso 0.428(6) 1 calc R . P A 2
C31 C 0.3406(14) 0.9501(7) 0.7032(6) 0.024(3) Uani 0.428(6) 1 d D . P A 2
C34 C 0.5399(13) 0.9500(6) 0.6667(5) 0.033(2) Uani 0.428(6) 1 d D . P A 2
H34A H 0.525805 0.970879 0.621590 0.040 Uiso 0.428(6) 1 calc R . P A 2
H34B H 0.587764 0.894656 0.652243 0.040 Uiso 0.428(6) 1 calc R . P A 2
C33 C 0.2671(13) 1.0374(6) 0.7281(5) 0.033(2) Uani 0.428(6) 1 d D . P A 2
H33A H 0.141677 1.037129 0.751313 0.040 Uiso 0.428(6) 1 calc R . P A 2
H33B H 0.249149 1.060441 0.684356 0.040 Uiso 0.428(6) 1 calc R . P A 2
N1A N 0.1960(9) 0.8988(4) 0.6494(3) 0.0185(15) Uani 0.428(6) 1 d D . 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 C1 2.066(3) . ?
Fe1 C2 2.065(4) . ?
Fe1 C3 2.053(4) . ?
Fe1 C26 2.053(4) . ?
Fe1 C25 2.084(4) . ?
Fe1 C5 2.031(4) . ?
Fe1 C27 2.030(4) . ?
Fe1 C29 2.055(4) . ?
Fe1 C4 2.036(4) . ?
Fe1 C28 2.035(4) . ?
N2 C6 1.263(5) . ?
N2 C7 1.472(5) . ?
N1 C1 1.434(5) . ?
N1 C6 1.412(4) . ?
N1 B1 1.429(5) . ?
N3 C25 1.418(6) . ?
N3 C30 1.411(6) . ?
N3 B2 1.431(6) . ?
C1 C2 1.430(6) . ?
C1 C5 1.444(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.433(6) . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.415(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.416(6) . ?
C26 C27 1.438(6) . ?
C25 C29 1.436(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.430(6) . ?
C7 C8 1.554(5) . ?
C7 C9 1.532(6) . ?
C7 C10 1.540(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C17 1.548(5) . ?
C24 C23 1.536(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C13 1.534(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.417(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.412(8) . ?
C55 H55 0.9800 . ?
C55 C56 1.553(6) . ?
C55 C54 1.541(6) . ?
C55 B2 1.569(6) . ?
C17 H17 0.9800 . ?
C17 C18 1.531(6) . ?
C17 B1 1.579(5) . ?
C4 H4 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.536(6) . ?
C28 H28 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.531(7) . ?
C14 C13 1.526(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C57 1.521(7) . ?
C58 C51 1.555(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C56 1.530(7) . ?
C21 H21 0.9800 . ?
C21 C20 1.550(7) . ?
C21 C22 1.554(7) . ?
C21 B1 1.589(6) . ?
C46 H46 0.9800 . ?
C46 C47 1.49(2) . ?
C46 C41 1.532(18) . ?
C46 C45 1.530(18) . ?
C11 H11 0.9800 . ?
C11 C10 1.531(6) . ?
C11 C12 1.528(7) . ?
C11 C16 1.532(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.533(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C15 1.534(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.527(7) . ?
C51 H51 0.9800 . ?
C51 C52 1.524(9) . ?
C51 B2 1.579(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C44 1.529(15) . ?
C49 C48 1.506(16) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.510(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.524(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.545(7) . ?
C13 H13 0.9800 . ?
C13 C12 1.537(6) . ?
C50 C42 1.561(11) . ?
C50 C43 1.532(12) . ?
C50 C41 1.525(15) . ?
C50 N4 1.488(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C30 N4 1.058(8) . ?
C30 N1A 1.130(8) . ?
C44 H44 0.9800 . ?
C44 C43 1.520(12) . ?
C44 C45 1.525(12) . ?
C48 H48 0.9800 . ?
C48 C42 1.521(11) . ?
C48 C47 1.539(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C35 1.541(14) . ?
C32 C31 1.547(16) . ?
C35 H35 0.9800 . ?
C35 C36 1.530(15) . ?
C35 C40 1.50(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.520(18) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.535(16) . ?
C39 H39 0.9800 . ?
C39 C38 1.503(15) . ?
C39 C34 1.539(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.53(2) . ?
C37 H37 0.9800 . ?
C37 C33 1.535(17) . ?
C31 C34 1.537(13) . ?
C31 C33 1.527(13) . ?
C31 N1A 1.497(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C25 157.12(16) . . ?
C2 Fe1 C1 40.50(16) . . ?
C2 Fe1 C25 123.80(17) . . ?
C3 Fe1 C1 68.06(15) . . ?
C3 Fe1 C2 40.71(17) . . ?
C3 Fe1 C25 111.41(17) . . ?
C3 Fe1 C29 128.3(2) . . ?
C26 Fe1 C1 160.50(18) . . ?
C26 Fe1 C2 157.44(17) . . ?
C26 Fe1 C3 121.79(17) . . ?
C26 Fe1 C25 40.03(18) . . ?
C26 Fe1 C29 68.58(17) . . ?
C5 Fe1 C1 41.26(15) . . ?
C5 Fe1 C2 69.22(17) . . ?
C5 Fe1 C3 68.71(18) . . ?
C5 Fe1 C26 123.03(18) . . ?
C5 Fe1 C25 161.48(16) . . ?
C5 Fe1 C29 153.73(18) . . ?
C5 Fe1 C4 41.18(17) . . ?
C5 Fe1 C28 117.5(2) . . ?
C27 Fe1 C1 122.80(18) . . ?
C27 Fe1 C2 160.66(17) . . ?
C27 Fe1 C3 155.4(2) . . ?
C27 Fe1 C26 41.24(18) . . ?
C27 Fe1 C25 67.79(19) . . ?
C27 Fe1 C5 104.0(2) . . ?
C27 Fe1 C29 68.3(2) . . ?
C27 Fe1 C4 118.7(2) . . ?
C27 Fe1 C28 40.8(2) . . ?
C29 Fe1 C1 120.46(15) . . ?
C29 Fe1 C2 109.38(18) . . ?
C29 Fe1 C25 40.59(16) . . ?
C4 Fe1 C1 68.78(15) . . ?
C4 Fe1 C2 68.81(18) . . ?
C4 Fe1 C3 40.5(2) . . ?
C4 Fe1 C26 106.89(17) . . ?
C4 Fe1 C25 126.77(17) . . ?
C4 Fe1 C29 164.6(2) . . ?
C28 Fe1 C1 105.83(16) . . ?
C28 Fe1 C2 124.92(18) . . ?
C28 Fe1 C3 163.6(2) . . ?
C28 Fe1 C26 69.06(17) . . ?
C28 Fe1 C25 67.94(18) . . ?
C28 Fe1 C29 40.4(2) . . ?
C28 Fe1 C4 153.3(2) . . ?
C6 N2 C7 119.5(3) . . ?
C6 N1 C1 119.9(3) . . ?
C6 N1 B1 119.2(3) . . ?
B1 N1 C1 120.4(3) . . ?
C25 N3 B2 121.0(3) . . ?
C30 N3 C25 117.0(4) . . ?
C30 N3 B2 121.5(5) . . ?
N1 C1 Fe1 132.1(3) . . ?
N1 C1 C5 123.5(4) . . ?
C2 C1 Fe1 69.7(2) . . ?
C2 C1 N1 128.1(4) . . ?
C2 C1 C5 108.1(3) . . ?
C5 C1 Fe1 68.1(2) . . ?
Fe1 C2 H2 126.2 . . ?
C1 C2 Fe1 69.8(2) . . ?
C1 C2 H2 126.4 . . ?
C1 C2 C3 107.3(4) . . ?
C3 C2 Fe1 69.2(2) . . ?
C3 C2 H2 126.4 . . ?
N2 C6 N1 124.6(3) . . ?
N2 C6 H6 117.7 . . ?
N1 C6 H6 117.7 . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 70.1(2) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 Fe1 69.1(2) . . ?
C4 C3 C2 108.9(4) . . ?
C4 C3 H3 125.5 . . ?
Fe1 C26 H26 125.4 . . ?
C25 C26 Fe1 71.2(2) . . ?
C25 C26 H26 126.5 . . ?
C25 C26 C27 107.0(4) . . ?
C27 C26 Fe1 68.5(2) . . ?
C27 C26 H26 126.5 . . ?
N3 C25 Fe1 132.3(3) . . ?
N3 C25 C29 126.1(4) . . ?
C26 C25 Fe1 68.8(2) . . ?
C26 C25 N3 125.3(3) . . ?
C26 C25 C29 108.4(4) . . ?
C29 C25 Fe1 68.6(2) . . ?
Fe1 C5 H5 125.1 . . ?
C1 C5 Fe1 70.6(2) . . ?
C1 C5 H5 126.3 . . ?
C4 C5 Fe1 69.6(2) . . ?
C4 C5 C1 107.4(4) . . ?
C4 C5 H5 126.3 . . ?
N2 C7 C8 117.1(3) . . ?
N2 C7 C9 108.1(3) . . ?
N2 C7 C10 107.3(3) . . ?
C9 C7 C8 108.3(3) . . ?
C9 C7 C10 108.3(4) . . ?
C10 C7 C8 107.4(4) . . ?
H24A C24 H24B 107.5 . . ?
C17 C24 H24A 108.4 . . ?
C17 C24 H24B 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C23 C24 C17 115.5(4) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C13 C8 C7 110.2(3) . . ?
C13 C8 H8A 109.6 . . ?
C13 C8 H8B 109.6 . . ?
Fe1 C27 H27 125.8 . . ?
C26 C27 Fe1 70.2(2) . . ?
C26 C27 H27 125.8 . . ?
C28 C27 Fe1 69.8(2) . . ?
C28 C27 C26 108.5(5) . . ?
C28 C27 H27 125.8 . . ?
Fe1 C29 H29 125.7 . . ?
C25 C29 Fe1 70.8(2) . . ?
C25 C29 H29 126.1 . . ?
C28 C29 Fe1 69.0(3) . . ?
C28 C29 C25 107.8(4) . . ?
C28 C29 H29 126.1 . . ?
C56 C55 H55 109.2 . . ?
C56 C55 B2 106.0(4) . . ?
C54 C55 H55 109.2 . . ?
C54 C55 C56 114.3(3) . . ?
C54 C55 B2 108.9(4) . . ?
B2 C55 H55 109.2 . . ?
C24 C17 H17 108.8 . . ?
C24 C17 B1 107.3(3) . . ?
C18 C17 C24 114.3(4) . . ?
C18 C17 H17 108.8 . . ?
C18 C17 B1 108.8(3) . . ?
B1 C17 H17 108.8 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 70.4(2) . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 Fe1 69.2(2) . . ?
C5 C4 H4 125.9 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C22 C23 C24 113.6(3) . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
Fe1 C28 H28 125.7 . . ?
C27 C28 Fe1 69.4(3) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 Fe1 70.6(2) . . ?
C29 C28 C27 108.2(4) . . ?
C29 C28 H28 125.9 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C13 C14 C15 109.4(4) . . ?
H58A C58 H58B 107.6 . . ?
C57 C58 H58A 108.7 . . ?
C57 C58 H58B 108.7 . . ?
C57 C58 C51 114.2(4) . . ?
C51 C58 H58A 108.7 . . ?
C51 C58 H58B 108.7 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C58 C57 C56 114.3(4) . . ?
H57A C57 H57B 107.6 . . ?
C56 C57 H57A 108.7 . . ?
C56 C57 H57B 108.7 . . ?
C20 C21 H21 108.8 . . ?
C20 C21 C22 114.7(4) . . ?
C20 C21 B1 108.3(4) . . ?
C22 C21 H21 108.8 . . ?
C22 C21 B1 107.3(4) . . ?
B1 C21 H21 108.8 . . ?
C47 C46 H46 109.5 . . ?
C47 C46 C41 109.3(13) . . ?
C47 C46 C45 111.1(12) . . ?
C41 C46 H46 109.5 . . ?
C45 C46 H46 109.5 . . ?
C45 C46 C41 108.0(13) . . ?
C10 C11 H11 109.6 . . ?
C10 C11 C16 109.3(5) . . ?
C12 C11 H11 109.6 . . ?
C12 C11 C10 109.1(4) . . ?
C12 C11 C16 109.4(4) . . ?
C16 C11 H11 109.6 . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C19 C20 C21 115.8(4) . . ?
C19 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
C55 C56 H56A 108.1 . . ?
C55 C56 H56B 108.1 . . ?
C57 C56 C55 116.6(4) . . ?
C57 C56 H56A 108.1 . . ?
C57 C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.3 . . ?
C7 C9 C15 111.5(4) . . ?
H9A C9 H9B 108.0 . . ?
C15 C9 H9A 109.3 . . ?
C15 C9 H9B 109.3 . . ?
C55 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C53 C54 C55 113.9(4) . . ?
C53 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
C58 C51 H51 108.7 . . ?
C58 C51 B2 106.7(4) . . ?
C52 C51 C58 115.1(5) . . ?
C52 C51 H51 108.7 . . ?
C52 C51 B2 108.8(4) . . ?
B2 C51 H51 108.7 . . ?
C7 C10 H10A 109.3 . . ?
C7 C10 H10B 109.3 . . ?
C11 C10 C7 111.5(3) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
H49A C49 H49B 108.1 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 C44 110.8(11) . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C52 C53 C54 113.7(4) . . ?
C52 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
C17 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C17 115.8(4) . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C23 C22 C21 114.1(4) . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 C20 114.0(4) . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C51 C52 H52A 108.3 . . ?
C51 C52 H52B 108.3 . . ?
C53 C52 C51 115.7(4) . . ?
C53 C52 H52A 108.3 . . ?
C53 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C14 C15 C9 109.2(4) . . ?
C14 C15 H15 109.6 . . ?
C14 C15 C16 110.1(5) . . ?
C9 C15 H15 109.6 . . ?
C9 C15 C16 108.6(4) . . ?
C16 C15 H15 109.6 . . ?
C8 C13 H13 109.3 . . ?
C8 C13 C12 109.5(4) . . ?
C14 C13 C8 110.0(4) . . ?
C14 C13 H13 109.3 . . ?
C14 C13 C12 109.4(4) . . ?
C12 C13 H13 109.3 . . ?
C43 C50 C42 106.3(8) . . ?
C41 C50 C42 108.1(7) . . ?
C41 C50 C43 110.6(7) . . ?
N4 C50 C42 120.0(7) . . ?
N4 C50 C43 108.0(7) . . ?
N4 C50 C41 103.8(9) . . ?
C11 C12 C13 109.8(4) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C11 C16 C15 109.3(4) . . ?
C11 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N4 C30 N3 139.5(8) . . ?
N1A C30 N3 134.0(5) . . ?
N1 B1 C17 124.8(3) . . ?
N1 B1 C21 125.8(3) . . ?
C17 B1 C21 109.4(3) . . ?
N3 B2 C55 124.5(4) . . ?
N3 B2 C51 125.6(4) . . ?
C55 B2 C51 109.9(4) . . ?
C49 C44 H44 109.8 . . ?
C43 C44 C49 109.7(10) . . ?
C43 C44 H44 109.8 . . ?
C43 C44 C45 110.0(7) . . ?
C45 C44 C49 107.9(11) . . ?
C45 C44 H44 109.8 . . ?
C49 C48 H48 109.9 . . ?
C49 C48 C42 109.8(9) . . ?
C49 C48 C47 108.2(9) . . ?
C42 C48 H48 109.9 . . ?
C42 C48 C47 109.3(7) . . ?
C47 C48 H48 109.9 . . ?
C50 C42 H42A 109.6 . . ?
C50 C42 H42B 109.6 . . ?
C48 C42 C50 110.5(6) . . ?
C48 C42 H42A 109.6 . . ?
C48 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C46 C47 C48 110.0(10) . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C50 C43 H43A 109.6 . . ?
C50 C43 H43B 109.6 . . ?
C44 C43 C50 110.3(6) . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C46 C41 H41A 109.5 . . ?
C46 C41 H41B 109.5 . . ?
C50 C41 C46 110.8(9) . . ?
C50 C41 H41A 109.5 . . ?
C50 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C44 C45 C46 109.8(9) . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C30 N4 C50 127.6(8) . . ?
H32A C32 H32B 108.1 . . ?
C35 C32 H32A 109.6 . . ?
C35 C32 H32B 109.6 . . ?
C35 C32 C31 110.3(8) . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C32 C35 H35 109.7 . . ?
C36 C35 C32 108.2(9) . . ?
C36 C35 H35 109.7 . . ?
C40 C35 C32 109.4(12) . . ?
C40 C35 H35 109.7 . . ?
C40 C35 C36 110.0(13) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 110.1(11) . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C40 H40A 109.4 . . ?
C35 C40 H40B 109.4 . . ?
C35 C40 C39 111.3(13) . . ?
H40A C40 H40B 108.0 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C40 C39 H39 110.5 . . ?
C40 C39 C34 108.2(11) . . ?
C38 C39 C40 108.9(11) . . ?
C38 C39 H39 110.5 . . ?
C38 C39 C34 108.2(9) . . ?
C34 C39 H39 110.5 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C39 C38 C37 112.6(12) . . ?
H38A C38 H38B 107.8 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C36 C37 C38 109.4(13) . . ?
C36 C37 H37 110.3 . . ?
C36 C37 C33 109.4(14) . . ?
C38 C37 H37 110.3 . . ?
C38 C37 C33 107.0(14) . . ?
C33 C37 H37 110.3 . . ?
C34 C31 C32 108.5(8) . . ?
C33 C31 C32 107.7(8) . . ?
C33 C31 C34 109.8(9) . . ?
N1A C31 C32 109.8(9) . . ?
N1A C31 C34 110.7(8) . . ?
N1A C31 C33 110.3(8) . . ?
C39 C34 H34A 109.6 . . ?
C39 C34 H34B 109.6 . . ?
C31 C34 C39 110.3(7) . . ?
C31 C34 H34A 109.6 . . ?
C31 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C37 C33 H33A 109.5 . . ?
C37 C33 H33B 109.5 . . ?
C31 C33 C37 110.9(10) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C30 N1A C31 122.9(7) . . ?

_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 2.266
_oxdiff_exptl_absorpt_empirical_full_min 0.626
####################################################################### 
# 
# 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_opeghfctbupiersabs
_database_code_depnum_ccdc_archive 'CCDC 1969199'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2021-08-15 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2020-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H28 B2 F20 Fe N4'
_chemical_formula_sum            'C44 H28 B2 F20 Fe N4'
_chemical_formula_weight         1070.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         Fe1B2F20C44N4H28
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      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                   15.9613(10)
_cell_length_b                   17.7424(9)
_cell_length_c                   16.4606(12)
_cell_angle_alpha                90
_cell_angle_beta                 113.055(8)
_cell_angle_gamma                90
_cell_volume                     4289.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6677
_cell_measurement_temperature    100.03(10)
_cell_measurement_theta_max      74.6010
_cell_measurement_theta_min      3.2400
_shelx_estimated_absorpt_T_max   0.632
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    3.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35539
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2144
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Layering hexanes over a toluene solution of the compound'
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.127
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18722
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.705
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  35.00   1.00   15.00    --  -41.59  77.00-150.00  106
  2  ω   -114.00 -13.00   1.00   15.00    --  -41.59 -57.00  30.00  101
  3  ω     88.00 119.00   1.00   37.50    --  112.00  77.00 120.00   31
  4  ω     79.00 151.00   1.00   37.50    --  112.00 178.00 -30.00   72
  5  ω     43.00 145.00   1.00   37.50    --  112.00 -77.00  30.00  102
  6  ω     98.00 178.00   1.00   37.50    --  112.00  45.00  60.00   80
  7  ω     88.00 178.00   1.00   37.50    --  112.00  77.00 150.00   90
  8  ω    135.00 170.00   1.00   37.50    --  112.00  77.00 120.00   35
  9  ω     91.00 141.00   1.00   37.50    --  112.00  61.00-150.00   50
 10  ω    153.00 178.00   1.00   37.50    --  112.00  61.00-150.00   25
 11  ω     32.00 106.00   1.00   37.50    --  112.00 -94.00 -90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1015485000
_diffrn_orient_matrix_UB_12      0.0051482000
_diffrn_orient_matrix_UB_13      -0.0617624000
_diffrn_orient_matrix_UB_21      0.0132995000
_diffrn_orient_matrix_UB_22      0.0829477000
_diffrn_orient_matrix_UB_23      -0.0199933000
_diffrn_orient_matrix_UB_31      0.0229170000
_diffrn_orient_matrix_UB_32      -0.0250503000
_diffrn_orient_matrix_UB_33      -0.0784247000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7731
_reflns_number_total             8725
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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         3.447
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         8725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1913P)²+3.3615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C22(H22), C28(H28), C21(H21), C19(H19), C23(H23), C24(H24), C26(H26),
 C20(H20), C25(H25)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C4(H4A,H4B,H4C),
 C31(H31A,H31B,H31C), C3(H3A,H3B,H3C)
;
_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 0.60845(3) 0.62999(3) 0.55017(3) 0.02371(19) Uani 1 1 d . . . . .
F5AA F 0.90550(15) 0.64455(15) 0.79120(14) 0.0358(5) Uani 1 1 d . . . . .
F10 F 0.31968(14) 0.66151(15) 0.31114(13) 0.0336(5) Uani 1 1 d . . . . .
F5 F 0.29129(15) 0.55853(12) 0.53574(13) 0.0332(5) Uani 1 1 d . . . . .
F6AA F 0.91732(17) 0.53903(13) 0.57966(14) 0.0382(5) Uani 1 1 d . . . . .
F1 F 0.44009(17) 0.78559(14) 0.66633(15) 0.0403(5) Uani 1 1 d . . . . .
F0AA F 1.06346(15) 0.67970(14) 0.60306(15) 0.0361(5) Uani 1 1 d . . . . .
F4 F 0.34038(15) 0.49896(13) 0.69466(14) 0.0350(5) Uani 1 1 d . . . . .
F6 F 0.16009(16) 0.68554(16) 0.49897(16) 0.0418(6) Uani 1 1 d . . . . .
F4AA F 1.05608(16) 0.59200(15) 0.91490(14) 0.0393(5) Uani 1 1 d . . . . .
F3 F 0.43464(15) 0.58053(14) 0.84162(13) 0.0364(5) Uani 1 1 d . . . . .
F2 F 0.47997(18) 0.72614(15) 0.82417(15) 0.0439(6) Uani 1 1 d . . . . .
F2AA F 1.21503(16) 0.62714(15) 0.73010(19) 0.0435(6) Uani 1 1 d . . . . .
F8AA F 0.81674(18) 0.55350(16) 0.27265(15) 0.0457(6) Uani 1 1 d . . . . .
F9 F 0.17857(18) 0.59169(15) 0.19318(15) 0.0434(6) Uani 1 1 d . . . . .
F1AA F 0.79612(18) 0.76702(15) 0.42942(15) 0.0449(6) Uani 1 1 d . . . . .
F3AA F 1.21274(15) 0.58062(15) 0.88673(16) 0.0418(6) Uani 1 1 d . . . . .
F7AA F 0.88721(19) 0.47370(15) 0.42581(18) 0.0464(6) Uani 1 1 d . . . . .
F7 F 0.01710(16) 0.61676(16) 0.3779(2) 0.0504(7) Uani 1 1 d . . . . .
F9AA F 0.77153(19) 0.70069(17) 0.27694(14) 0.0487(7) Uani 1 1 d . . . . .
F8 F 0.02559(16) 0.56607(16) 0.22464(19) 0.0499(7) Uani 1 1 d . . . . .
N2 N 0.79993(18) 0.70824(17) 0.63076(17) 0.0237(6) Uani 1 1 d . . . . .
N3 N 0.42422(18) 0.72205(17) 0.47406(17) 0.0236(6) Uani 1 1 d . . . . .
N4 N 0.3378(2) 0.80270(17) 0.48790(19) 0.0278(6) Uani 1 1 d . . . . .
N1 N 0.8842(2) 0.78827(18) 0.61119(19) 0.0290(6) Uani 1 1 d . . . . .
C27 C 0.4897(2) 0.67727(19) 0.4609(2) 0.0225(6) Uani 1 1 d . . . . .
C1 C 0.8119(2) 0.7824(2) 0.6301(2) 0.0278(7) Uani 1 1 d . . . . .
H1 H 0.777433 0.820648 0.640396 0.033 Uiso 1 1 calc R . . . .
C39 C 0.2492(2) 0.6753(2) 0.4142(2) 0.0253(7) Uani 1 1 d . . . . .
C22 C 0.6593(2) 0.6916(2) 0.6644(2) 0.0285(7) Uani 1 1 d . . . . .
H22 H 0.645380 0.741593 0.670555 0.034 Uiso 1 1 calc R . . . .
C28 C 0.4122(2) 0.7960(2) 0.4713(2) 0.0261(7) Uani 1 1 d . . . . .
H28 H 0.447049 0.833638 0.460526 0.031 Uiso 1 1 calc R . . . .
C11 C 0.9796(2) 0.6411(2) 0.7706(2) 0.0263(7) Uani 1 1 d . . . . .
C35 C 0.4341(2) 0.6857(2) 0.7531(2) 0.0296(7) Uani 1 1 d . . . . .
C21 C 0.6115(3) 0.6266(2) 0.6750(2) 0.0329(9) Uani 1 1 d . . . . .
H21 H 0.561036 0.627075 0.689893 0.039 Uiso 1 1 calc R . . . .
C18 C 0.7325(2) 0.66518(19) 0.64258(19) 0.0224(6) Uani 1 1 d . . . . .
C6 C 0.9763(2) 0.66414(19) 0.6894(2) 0.0235(6) Uani 1 1 d . . . . .
C10 C 1.0572(2) 0.6132(2) 0.8367(2) 0.0281(7) Uani 1 1 d . . . . .
C12 C 0.8650(2) 0.6584(2) 0.5136(2) 0.0259(7) Uani 1 1 d . . . . .
C14 C 0.8677(3) 0.5462(2) 0.4279(3) 0.0315(7) Uani 1 1 d . . . . .
C19 C 0.7287(2) 0.5848(2) 0.6381(2) 0.0251(7) Uani 1 1 d . . . . .
H19 H 0.767889 0.553492 0.624213 0.030 Uiso 1 1 calc R . . . .
C23 C 0.5666(2) 0.7008(2) 0.4436(2) 0.0296(7) Uani 1 1 d . . . . .
H23 H 0.586609 0.750068 0.443758 0.035 Uiso 1 1 calc R . . . .
C24 C 0.6069(3) 0.6343(3) 0.4258(2) 0.0349(9) Uani 1 1 d . . . . .
H24 H 0.657697 0.632581 0.411403 0.042 Uiso 1 1 calc R . . . .
C44 C 0.2477(2) 0.6506(2) 0.3336(2) 0.0264(7) Uani 1 1 d . . . . .
C33 C 0.3595(2) 0.6773(2) 0.5913(2) 0.0256(7) Uani 1 1 d . . . . .
C15 C 0.8307(3) 0.5870(2) 0.3493(2) 0.0328(8) Uani 1 1 d . . . . .
C38 C 0.3380(2) 0.6034(2) 0.6047(2) 0.0261(7) Uani 1 1 d . . . . .
C13 C 0.8829(2) 0.5826(2) 0.5062(2) 0.0283(7) Uani 1 1 d . . . . .
C37 C 0.3634(2) 0.5704(2) 0.6869(2) 0.0250(7) Uani 1 1 d . . . . .
C34 C 0.4096(2) 0.7156(2) 0.6691(2) 0.0285(7) Uani 1 1 d . . . . .
C26 C 0.4837(2) 0.5975(2) 0.4560(2) 0.0256(7) Uani 1 1 d . . . . .
H26 H 0.440383 0.567809 0.465465 0.031 Uiso 1 1 calc R . . . .
C36 C 0.4109(2) 0.6117(2) 0.7620(2) 0.0271(7) Uani 1 1 d . . . . .
C40 C 0.1674(2) 0.6627(2) 0.4244(3) 0.0320(8) Uani 1 1 d . . . . .
C9 C 1.1370(2) 0.6075(2) 0.8233(3) 0.0319(8) Uani 1 1 d . . . . .
C17 C 0.8244(2) 0.6951(2) 0.4328(2) 0.0301(7) Uani 1 1 d . . . . .
C20 C 0.6539(2) 0.5611(2) 0.6588(2) 0.0314(8) Uani 1 1 d . . . . .
H20 H 0.636114 0.511516 0.661341 0.038 Uiso 1 1 calc R . . . .
C8 C 1.1376(2) 0.6307(2) 0.7435(3) 0.0315(8) Uani 1 1 d . . . . .
C43 C 0.1744(3) 0.6144(2) 0.2700(2) 0.0322(8) Uani 1 1 d . . . . .
C16 C 0.8084(2) 0.6614(3) 0.3521(2) 0.0342(8) Uani 1 1 d . . . . .
C41 C 0.0925(2) 0.6269(2) 0.3624(3) 0.0369(10) Uani 1 1 d . . . . .
C25 C 0.5562(3) 0.5715(2) 0.4338(2) 0.0334(8) Uani 1 1 d . . . . .
H25 H 0.568382 0.521389 0.425851 0.040 Uiso 1 1 calc R . . . .
C7 C 1.0586(2) 0.6581(2) 0.6793(2) 0.0288(7) Uani 1 1 d . . . . .
C42 C 0.0959(2) 0.6017(2) 0.2853(3) 0.0357(9) Uani 1 1 d . . . . .
C29 C 0.2839(3) 0.8703(2) 0.4836(3) 0.0374(9) Uani 1 1 d . . . . .
C2 C 0.9399(3) 0.8558(2) 0.6167(3) 0.0378(9) Uani 1 1 d . . . . .
B1 B 0.8873(3) 0.6978(2) 0.6085(2) 0.0244(7) Uani 1 1 d . . . . .
B2 B 0.3349(3) 0.7127(2) 0.4933(2) 0.0252(7) Uani 1 1 d . . . . .
C5 C 1.0251(5) 0.8521(3) 0.6999(4) 0.077(2) Uani 1 1 d . . . . .
H5A H 1.008765 0.847767 0.750017 0.115 Uiso 1 1 calc GR . . . .
H5B H 1.060184 0.897133 0.705244 0.115 Uiso 1 1 calc GR . . . .
H5C H 1.060526 0.809072 0.697576 0.115 Uiso 1 1 calc GR . . . .
C32 C 0.2604(5) 0.8727(4) 0.5641(4) 0.0707(19) Uani 1 1 d . . . . .
H32A H 0.226360 0.828479 0.565393 0.106 Uiso 1 1 calc GR . . . .
H32B H 0.224510 0.916774 0.561512 0.106 Uiso 1 1 calc GR . . . .
H32C H 0.315421 0.874501 0.616401 0.106 Uiso 1 1 calc GR . . . .
C30 C 0.1981(5) 0.8667(3) 0.4012(4) 0.082(3) Uani 1 1 d . . . . .
H30A H 0.213102 0.854704 0.351652 0.122 Uiso 1 1 calc GR . . . .
H30B H 0.167781 0.914641 0.391551 0.122 Uiso 1 1 calc GR . . . .
H30C H 0.158599 0.828543 0.407835 0.122 Uiso 1 1 calc GR . . . .
C4 C 0.9663(5) 0.8560(4) 0.5370(4) 0.0656(16) Uani 1 1 d . . . . .
H4A H 0.997087 0.809812 0.535681 0.098 Uiso 1 1 calc GR . . . .
H4B H 1.006030 0.897831 0.541451 0.098 Uiso 1 1 calc GR . . . .
H4C H 0.912487 0.860507 0.483885 0.098 Uiso 1 1 calc GR . . . .
C31 C 0.3401(5) 0.9396(3) 0.4836(5) 0.0739(18) Uani 1 1 d . . . . .
H31A H 0.395142 0.939671 0.536021 0.111 Uiso 1 1 calc GR . . . .
H31B H 0.305656 0.984212 0.482272 0.111 Uiso 1 1 calc GR . . . .
H31C H 0.355110 0.938480 0.432542 0.111 Uiso 1 1 calc GR . . . .
C3 C 0.8827(5) 0.9245(3) 0.6129(5) 0.0700(17) Uani 1 1 d . . . . .
H3A H 0.827946 0.922692 0.560322 0.105 Uiso 1 1 calc GR . . . .
H3B H 0.916449 0.969081 0.612226 0.105 Uiso 1 1 calc GR . . . .
H3C H 0.867368 0.925275 0.663753 0.105 Uiso 1 1 calc GR . . . .


_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 C27 2.067(3) . ?
Fe1 C22 2.047(3) . ?
Fe1 C21 2.036(4) . ?
Fe1 C18 2.065(3) . ?
Fe1 C19 2.060(3) . ?
Fe1 C23 2.046(4) . ?
Fe1 C24 2.039(4) . ?
Fe1 C26 2.069(3) . ?
Fe1 C20 2.050(4) . ?
Fe1 C25 2.047(4) . ?
F5AA C11 1.354(4) . ?
F10 C44 1.351(4) . ?
F5 C38 1.348(4) . ?
F6AA C13 1.357(4) . ?
F1 C34 1.342(4) . ?
F0AA C7 1.343(4) . ?
F4 C37 1.341(4) . ?
F6 C40 1.340(5) . ?
F4AA C10 1.347(4) . ?
F3 C36 1.333(4) . ?
F2 C35 1.322(4) . ?
F2AA C8 1.339(4) . ?
F8AA C15 1.332(4) . ?
F9 C43 1.354(5) . ?
F1AA C17 1.348(5) . ?
F3AA C9 1.339(4) . ?
F7AA C14 1.327(5) . ?
F7 C41 1.336(4) . ?
F9AA C16 1.339(5) . ?
F8 C42 1.334(4) . ?
N2 C1 1.330(5) . ?
N2 C18 1.395(5) . ?
N2 B1 1.585(4) . ?
N3 C27 1.396(4) . ?
N3 C28 1.325(5) . ?
N3 B2 1.586(4) . ?
N4 C28 1.323(5) . ?
N4 C29 1.462(5) . ?
N4 B2 1.601(5) . ?
N1 C1 1.311(5) . ?
N1 C2 1.474(5) . ?
N1 B1 1.606(5) . ?
C27 C23 1.427(4) . ?
C27 C26 1.419(5) . ?
C1 H1 0.9300 . ?
C39 C44 1.389(5) . ?
C39 C40 1.397(5) . ?
C39 B2 1.617(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.431(6) . ?
C22 C18 1.428(4) . ?
C28 H28 0.9300 . ?
C11 C6 1.378(5) . ?
C11 C10 1.381(5) . ?
C35 C34 1.388(5) . ?
C35 C36 1.386(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.421(6) . ?
C18 C19 1.428(5) . ?
C6 C7 1.391(5) . ?
C6 B1 1.634(5) . ?
C10 C9 1.379(5) . ?
C12 C13 1.391(5) . ?
C12 C17 1.392(5) . ?
C12 B1 1.619(5) . ?
C14 C15 1.396(6) . ?
C14 C13 1.375(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.426(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.429(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.412(6) . ?
C44 C43 1.385(5) . ?
C33 C38 1.393(5) . ?
C33 C34 1.392(5) . ?
C33 B2 1.630(5) . ?
C15 C16 1.373(6) . ?
C38 C37 1.381(5) . ?
C37 C36 1.381(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.420(5) . ?
C40 C41 1.386(6) . ?
C9 C8 1.379(6) . ?
C17 C16 1.384(5) . ?
C20 H20 0.9300 . ?
C8 C7 1.378(6) . ?
C43 C42 1.390(6) . ?
C41 C42 1.366(7) . ?
C25 H25 0.9300 . ?
C29 C32 1.511(7) . ?
C29 C30 1.505(7) . ?
C29 C31 1.522(8) . ?
C2 C5 1.507(6) . ?
C2 C4 1.526(7) . ?
C2 C3 1.510(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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
C27 Fe1 C26 40.11(14) . . ?
C22 Fe1 C27 111.07(14) . . ?
C22 Fe1 C18 40.65(12) . . ?
C22 Fe1 C19 68.74(14) . . ?
C22 Fe1 C26 139.09(13) . . ?
C22 Fe1 C20 68.88(16) . . ?
C22 Fe1 C25 178.20(16) . . ?
C21 Fe1 C27 112.46(14) . . ?
C21 Fe1 C22 41.02(16) . . ?
C21 Fe1 C18 68.20(14) . . ?
C21 Fe1 C19 68.39(14) . . ?
C21 Fe1 C23 138.96(16) . . ?
C21 Fe1 C24 179.25(17) . . ?
C21 Fe1 C26 112.55(15) . . ?
C21 Fe1 C20 40.70(16) . . ?
C21 Fe1 C25 140.26(17) . . ?
C18 Fe1 C27 138.46(14) . . ?
C18 Fe1 C26 178.48(14) . . ?
C19 Fe1 C27 178.56(13) . . ?
C19 Fe1 C18 40.52(14) . . ?
C19 Fe1 C26 140.90(15) . . ?
C23 Fe1 C27 40.60(13) . . ?
C23 Fe1 C22 109.80(17) . . ?
C23 Fe1 C18 110.06(14) . . ?
C23 Fe1 C19 138.00(14) . . ?
C23 Fe1 C26 68.48(14) . . ?
C23 Fe1 C20 178.22(15) . . ?
C23 Fe1 C25 68.42(17) . . ?
C24 Fe1 C27 67.92(14) . . ?
C24 Fe1 C22 138.30(17) . . ?
C24 Fe1 C18 111.07(14) . . ?
C24 Fe1 C19 111.21(14) . . ?
C24 Fe1 C23 40.93(16) . . ?
C24 Fe1 C26 68.17(14) . . ?
C24 Fe1 C20 139.37(16) . . ?
C24 Fe1 C25 40.44(17) . . ?
C20 Fe1 C27 140.78(14) . . ?
C20 Fe1 C18 68.16(14) . . ?
C20 Fe1 C19 40.60(14) . . ?
C20 Fe1 C26 113.30(15) . . ?
C25 Fe1 C27 67.47(14) . . ?
C25 Fe1 C18 139.82(14) . . ?
C25 Fe1 C19 112.70(15) . . ?
C25 Fe1 C26 40.37(14) . . ?
C25 Fe1 C20 112.91(18) . . ?
C1 N2 C18 131.6(3) . . ?
C1 N2 B1 88.4(3) . . ?
C18 N2 B1 139.9(3) . . ?
C27 N3 B2 139.3(3) . . ?
C28 N3 C27 131.8(3) . . ?
C28 N3 B2 88.9(3) . . ?
C28 N4 C29 128.5(3) . . ?
C28 N4 B2 88.3(3) . . ?
C29 N4 B2 142.4(3) . . ?
C1 N1 C2 128.1(3) . . ?
C1 N1 B1 88.1(3) . . ?
C2 N1 B1 142.1(3) . . ?
N3 C27 Fe1 130.9(2) . . ?
N3 C27 C23 128.3(3) . . ?
N3 C27 C26 122.6(3) . . ?
C23 C27 Fe1 68.93(19) . . ?
C26 C27 Fe1 70.05(18) . . ?
C26 C27 C23 108.9(3) . . ?
N2 C1 H1 128.6 . . ?
N1 C1 N2 102.9(3) . . ?
N1 C1 H1 128.6 . . ?
C44 C39 C40 113.5(3) . . ?
C44 C39 B2 126.2(3) . . ?
C40 C39 B2 120.3(3) . . ?
Fe1 C22 H22 125.7 . . ?
C21 C22 Fe1 69.1(2) . . ?
C21 C22 H22 126.5 . . ?
C18 C22 Fe1 70.33(18) . . ?
C18 C22 H22 126.5 . . ?
C18 C22 C21 107.1(3) . . ?
N3 C28 H28 128.9 . . ?
N4 C28 N3 102.2(3) . . ?
N4 C28 H28 128.9 . . ?
F5AA C11 C6 121.6(3) . . ?
F5AA C11 C10 114.8(3) . . ?
C6 C11 C10 123.5(3) . . ?
F2 C35 C34 121.1(4) . . ?
F2 C35 C36 119.9(3) . . ?
C34 C35 C36 119.0(3) . . ?
Fe1 C21 H21 125.8 . . ?
C22 C21 Fe1 69.92(19) . . ?
C22 C21 H21 125.6 . . ?
C20 C21 Fe1 70.2(2) . . ?
C20 C21 C22 108.7(3) . . ?
C20 C21 H21 125.6 . . ?
N2 C18 Fe1 129.2(2) . . ?
N2 C18 C22 127.4(3) . . ?
N2 C18 C19 124.0(3) . . ?
C22 C18 Fe1 69.02(18) . . ?
C19 C18 Fe1 69.57(18) . . ?
C19 C18 C22 108.5(3) . . ?
C11 C6 C7 114.4(3) . . ?
C11 C6 B1 126.1(3) . . ?
C7 C6 B1 119.5(3) . . ?
F4AA C10 C11 120.7(3) . . ?
F4AA C10 C9 119.4(3) . . ?
C9 C10 C11 119.9(3) . . ?
C13 C12 C17 113.7(3) . . ?
C13 C12 B1 121.9(3) . . ?
C17 C12 B1 124.4(3) . . ?
F7AA C14 C15 119.8(3) . . ?
F7AA C14 C13 121.5(4) . . ?
C13 C14 C15 118.7(4) . . ?
Fe1 C19 H19 126.2 . . ?
C18 C19 Fe1 69.91(17) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 Fe1 69.32(19) . . ?
C20 C19 C18 107.8(3) . . ?
C20 C19 H19 126.1 . . ?
Fe1 C23 H23 125.3 . . ?
C27 C23 Fe1 70.47(19) . . ?
C27 C23 H23 126.6 . . ?
C27 C23 C24 106.9(3) . . ?
C24 C23 Fe1 69.3(2) . . ?
C24 C23 H23 126.6 . . ?
Fe1 C24 H24 125.8 . . ?
C23 C24 Fe1 69.8(2) . . ?
C23 C24 H24 125.9 . . ?
C25 C24 Fe1 70.1(2) . . ?
C25 C24 C23 108.2(3) . . ?
C25 C24 H24 125.9 . . ?
F10 C44 C39 121.2(3) . . ?
F10 C44 C43 114.7(3) . . ?
C43 C44 C39 124.1(3) . . ?
C38 C33 B2 122.7(3) . . ?
C34 C33 C38 113.7(3) . . ?
C34 C33 B2 123.4(3) . . ?
F8AA C15 C14 120.0(4) . . ?
F8AA C15 C16 120.8(4) . . ?
C16 C15 C14 119.2(3) . . ?
F5 C38 C33 120.8(3) . . ?
F5 C38 C37 115.3(3) . . ?
C37 C38 C33 123.9(3) . . ?
F6AA C13 C12 119.8(3) . . ?
F6AA C13 C14 115.4(3) . . ?
C14 C13 C12 124.7(3) . . ?
F4 C37 C38 120.5(3) . . ?
F4 C37 C36 119.4(3) . . ?
C36 C37 C38 120.0(3) . . ?
F1 C34 C35 115.0(3) . . ?
F1 C34 C33 120.4(3) . . ?
C35 C34 C33 124.5(3) . . ?
Fe1 C26 H26 126.3 . . ?
C27 C26 Fe1 69.84(17) . . ?
C27 C26 H26 126.4 . . ?
C27 C26 C25 107.2(3) . . ?
C25 C26 Fe1 68.98(19) . . ?
C25 C26 H26 126.4 . . ?
F3 C36 C35 120.8(3) . . ?
F3 C36 C37 120.3(3) . . ?
C37 C36 C35 118.9(3) . . ?
F6 C40 C39 118.9(4) . . ?
F6 C40 C41 116.9(3) . . ?
C41 C40 C39 124.2(4) . . ?
F3AA C9 C10 120.6(4) . . ?
F3AA C9 C8 120.5(3) . . ?
C10 C9 C8 118.9(3) . . ?
F1AA C17 C12 120.3(3) . . ?
F1AA C17 C16 115.9(3) . . ?
C16 C17 C12 123.9(4) . . ?
Fe1 C20 H20 126.3 . . ?
C21 C20 Fe1 69.1(2) . . ?
C21 C20 C19 107.9(3) . . ?
C21 C20 H20 126.0 . . ?
C19 C20 Fe1 70.1(2) . . ?
C19 C20 H20 126.0 . . ?
F2AA C8 C9 119.6(4) . . ?
F2AA C8 C7 121.1(4) . . ?
C7 C8 C9 119.3(3) . . ?
F9 C43 C44 120.5(3) . . ?
F9 C43 C42 119.9(3) . . ?
C44 C43 C42 119.6(4) . . ?
F9AA C16 C15 119.6(3) . . ?
F9AA C16 C17 120.7(4) . . ?
C15 C16 C17 119.6(3) . . ?
F7 C41 C40 120.2(4) . . ?
F7 C41 C42 120.0(4) . . ?
C42 C41 C40 119.8(3) . . ?
Fe1 C25 H25 125.8 . . ?
C24 C25 Fe1 69.5(2) . . ?
C24 C25 C26 108.8(3) . . ?
C24 C25 H25 125.6 . . ?
C26 C25 Fe1 70.66(19) . . ?
C26 C25 H25 125.6 . . ?
F0AA C7 C6 119.5(3) . . ?
F0AA C7 C8 116.6(3) . . ?
C8 C7 C6 124.0(3) . . ?
F8 C42 C43 119.6(4) . . ?
F8 C42 C41 121.6(4) . . ?
C41 C42 C43 118.8(3) . . ?
N4 C29 C32 109.0(4) . . ?
N4 C29 C30 108.6(3) . . ?
N4 C29 C31 109.0(4) . . ?
C32 C29 C31 109.0(5) . . ?
C30 C29 C32 109.9(6) . . ?
C30 C29 C31 111.3(5) . . ?
N1 C2 C5 109.2(4) . . ?
N1 C2 C4 108.3(4) . . ?
N1 C2 C3 108.2(4) . . ?
C5 C2 C4 109.1(5) . . ?
C5 C2 C3 112.8(5) . . ?
C3 C2 C4 109.2(5) . . ?
N2 B1 N1 80.7(2) . . ?
N2 B1 C6 114.7(3) . . ?
N2 B1 C12 113.1(3) . . ?
N1 B1 C6 111.7(3) . . ?
N1 B1 C12 117.4(3) . . ?
C12 B1 C6 114.9(3) . . ?
N3 B2 N4 80.6(2) . . ?
N3 B2 C39 115.2(3) . . ?
N3 B2 C33 110.6(3) . . ?
N4 B2 C39 113.5(3) . . ?
N4 B2 C33 116.0(3) . . ?
C39 B2 C33 116.0(3) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 
'Scraped from the bottom of the vial, coated in paratone and mounted on a nylon loop'
_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 2.954
_oxdiff_exptl_absorpt_empirical_full_min 0.524
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_oepgfctbupierscabs
_database_code_depnum_ccdc_archive 'CCDC 1969190'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2019-11-30 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H28 B2 F20 Fe N4'
_chemical_formula_sum            'C44 H28 B2 F20 Fe N4'
_chemical_formula_weight         1070.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H28B2N4Fe1F20
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'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.5459(3)
_cell_length_b                   9.2430(2)
_cell_length_c                   32.1160(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4317.92(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21674
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.3810
_cell_measurement_theta_min      2.1820
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64417
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_recrystallization_method 
'From toluene/pentane mixture at room temperature'
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.079
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            59708
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.941
_diffrn_reflns_theta_min         2.293
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  15.00   0.50   50.00    --  -20.00 -60.00   0.00  250
  2  ω   -110.00  15.00   0.50   50.00    --  -20.00 -60.00 120.00  250
  3  ω   -110.00  15.00   0.50   50.00    --  -20.00 -60.00 240.00  250
  4  ω   -110.00  10.00   0.50   50.00    --  -20.00   0.00   0.00  240
  5  ω    -50.00  10.00   0.50   50.00    --  -20.00  60.00   0.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261480000
_diffrn_orient_matrix_UB_12      0.0642097000
_diffrn_orient_matrix_UB_13      -0.0024031000
_diffrn_orient_matrix_UB_21      0.0242687000
_diffrn_orient_matrix_UB_22      0.0321420000
_diffrn_orient_matrix_UB_23      0.0168001000
_diffrn_orient_matrix_UB_31      0.0332377000
_diffrn_orient_matrix_UB_32      0.0270392000
_diffrn_orient_matrix_UB_33      -0.0141417000
_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         0.900
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                10238
_reflns_number_total             12625
_reflns_odcompleteness_completeness 99.94
_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         0.357
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 4090 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         12625
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.032
_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)+(0.0440P)²+1.4817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0998
_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:
 C23(H23), C20(H20), C26(H26), C24(H24), C19(H19), C25(H25), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C31(H31A,H31B,H31C), C3(H3A,H3B,H3C), C30(H30A,H30B,H30C),
 C5(H5A,H5B,H5C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.41739(3) 0.21160(4) 0.49806(2) 0.01934(9) Uani 1 1 d . . . . .
F1 F 0.16997(15) 0.3553(2) 0.59510(7) 0.0327(5) Uani 1 1 d . . . . .
F16 F 0.47285(14) 0.6964(2) 0.33627(7) 0.0327(5) Uani 1 1 d . . . . .
F6 F 0.36431(15) 0.6402(2) 0.56198(7) 0.0321(5) Uani 1 1 d . . . . .
F18 F 0.79219(16) 0.7430(3) 0.32952(8) 0.0414(6) Uani 1 1 d . . . . .
F20 F 0.66654(15) 0.3467(2) 0.39952(7) 0.0333(5) Uani 1 1 d . . . . .
F11 F 0.27157(15) 0.3689(3) 0.35382(7) 0.0407(6) Uani 1 1 d . . . . .
F10 F 0.56662(15) 0.3619(3) 0.64596(7) 0.0401(6) Uani 1 1 d . . . . .
F5 F 0.36988(15) 0.6667(3) 0.66975(7) 0.0344(5) Uani 1 1 d . . . . .
F2 F 0.02813(15) 0.5157(3) 0.61830(7) 0.0379(6) Uani 1 1 d . . . . .
F17 F 0.62066(17) 0.8429(2) 0.31147(7) 0.0364(5) Uani 1 1 d . . . . .
F8 F 0.68217(19) 0.7111(3) 0.55470(10) 0.0545(8) Uani 1 1 d . . . . .
F4 F 0.22575(17) 0.8186(2) 0.69542(8) 0.0406(6) Uani 1 1 d . . . . .
F12 F 0.12873(17) 0.5017(4) 0.38786(9) 0.0530(8) Uani 1 1 d . . . . .
F3 F 0.05178(17) 0.7433(3) 0.67127(8) 0.0390(6) Uani 1 1 d . . . . .
F15 F 0.47188(16) 0.6511(3) 0.43778(7) 0.0339(5) Uani 1 1 d . . . . .
F19 F 0.81196(15) 0.5006(3) 0.37678(8) 0.0428(6) Uani 1 1 d . . . . .
F14 F 0.3266(2) 0.7759(3) 0.47299(9) 0.0517(7) Uani 1 1 d . . . . .
F7 F 0.5081(2) 0.7735(3) 0.52840(9) 0.0490(7) Uani 1 1 d . . . . .
F13 F 0.1526(2) 0.7048(3) 0.44790(10) 0.0593(9) Uani 1 1 d . . . . .
F9 F 0.70762(16) 0.5068(3) 0.61459(9) 0.0502(7) Uani 1 1 d . . . . .
N2 N 0.3493(2) 0.2703(3) 0.58984(8) 0.0211(6) Uani 1 1 d . . . . .
N3 N 0.4867(2) 0.2773(3) 0.40670(9) 0.0225(6) Uani 1 1 d . . . . .
N1 N 0.3830(2) 0.2738(3) 0.65225(9) 0.0241(6) Uani 1 1 d . . . . .
C27 C 0.5052(2) 0.2387(4) 0.44809(10) 0.0218(6) Uani 1 1 d . . . . .
N4 N 0.4552(2) 0.2913(3) 0.34419(9) 0.0259(6) Uani 1 1 d . . . . .
C12 C 0.4570(2) 0.4929(4) 0.60511(11) 0.0231(7) Uani 1 1 d . . . . .
C6 C 0.2781(2) 0.5009(4) 0.63152(10) 0.0218(7) Uani 1 1 d . . . . .
C44 C 0.6507(3) 0.4686(4) 0.37783(11) 0.0249(7) Uani 1 1 d . . . . .
C39 C 0.5610(2) 0.5116(4) 0.36843(10) 0.0230(7) Uani 1 1 d . . . . .
C23 C 0.5269(2) 0.3396(4) 0.48021(11) 0.0223(7) Uani 1 1 d . . . . .
H23 H 0.526695 0.442005 0.477718 0.027 Uiso 1 1 calc R . . . .
C8 C 0.2122(3) 0.7043(4) 0.67066(12) 0.0287(8) Uani 1 1 d . . . . .
C1 C 0.3640(2) 0.1833(4) 0.62179(11) 0.0225(7) Uani 1 1 d . . . . .
C40 C 0.5556(2) 0.6409(4) 0.34656(10) 0.0245(7) Uani 1 1 d . . . . .
C20 C 0.2934(2) 0.1110(4) 0.48863(10) 0.0256(7) Uani 1 1 d . . . . .
H20 H 0.281134 0.034662 0.469628 0.031 Uiso 1 1 calc R . . . .
C10 C 0.1131(3) 0.5499(4) 0.63209(11) 0.0285(8) Uani 1 1 d . . . . .
C11 C 0.1879(2) 0.4692(4) 0.61972(11) 0.0248(7) Uani 1 1 d . . . . .
C9 C 0.1247(3) 0.6659(4) 0.65838(12) 0.0280(8) Uani 1 1 d . . . . .
C26 C 0.5122(2) 0.0964(4) 0.46434(10) 0.0243(7) Uani 1 1 d . . . . .
H26 H 0.500442 0.008986 0.449745 0.029 Uiso 1 1 calc R . . . .
C13 C 0.4485(3) 0.6003(4) 0.57543(12) 0.0273(7) Uani 1 1 d . . . . .
C37 C 0.2144(3) 0.5370(5) 0.40090(13) 0.0377(10) Uani 1 1 d . . . . .
C15 C 0.6100(3) 0.6400(5) 0.57068(13) 0.0369(10) Uani 1 1 d . . . . .
C33 C 0.3805(2) 0.5022(4) 0.39404(11) 0.0262(7) Uani 1 1 d . . . . .
C43 C 0.7275(2) 0.5462(4) 0.36587(12) 0.0290(8) Uani 1 1 d . . . . .
C38 C 0.2898(3) 0.4687(5) 0.38261(12) 0.0319(9) Uani 1 1 d . . . . .
C18 C 0.3299(2) 0.2365(4) 0.54823(10) 0.0205(6) Uani 1 1 d . . . . .
C42 C 0.7180(3) 0.6699(4) 0.34256(11) 0.0289(8) Uani 1 1 d . . . . .
C7 C 0.2860(2) 0.6222(4) 0.65681(11) 0.0248(7) Uani 1 1 d . . . . .
C34 C 0.3875(3) 0.6079(4) 0.42450(12) 0.0289(8) Uani 1 1 d . . . . .
C17 C 0.5470(3) 0.4642(4) 0.61698(12) 0.0290(8) Uani 1 1 d . . . . .
C24 C 0.5491(3) 0.2587(4) 0.51691(11) 0.0261(7) Uani 1 1 d . . . . .
H24 H 0.566358 0.297729 0.543129 0.031 Uiso 1 1 calc R . . . .
C19 C 0.3226(2) 0.0937(4) 0.53090(11) 0.0239(7) Uani 1 1 d . . . . .
H19 H 0.334787 0.004991 0.544789 0.029 Uiso 1 1 calc R . . . .
C35 C 0.3137(3) 0.6760(5) 0.44350(13) 0.0365(9) Uani 1 1 d . . . . .
C28 C 0.4735(2) 0.1960(4) 0.37348(11) 0.0252(7) Uani 1 1 d . . . . .
C25 C 0.5405(3) 0.1095(4) 0.50700(11) 0.0283(8) Uani 1 1 d . . . . .
H25 H 0.551619 0.031304 0.525527 0.034 Uiso 1 1 calc R . . . .
C41 C 0.6306(3) 0.7195(4) 0.33328(11) 0.0282(8) Uani 1 1 d . . . . .
C14 C 0.5219(3) 0.6726(4) 0.55769(13) 0.0351(9) Uani 1 1 d . . . . .
B1 B 0.3672(3) 0.4034(4) 0.62030(12) 0.0215(7) Uani 1 1 d . . . . .
C16 C 0.6222(3) 0.5361(5) 0.60073(13) 0.0359(9) Uani 1 1 d . . . . .
C29 C 0.4572(3) 0.2698(5) 0.29844(11) 0.0331(9) Uani 1 1 d . . . . .
C36 C 0.2257(3) 0.6379(5) 0.43100(14) 0.0408(11) Uani 1 1 d . . . . .
C2 C 0.3792(3) 0.2407(4) 0.69744(10) 0.0283(8) Uani 1 1 d . . . . .
C4 C 0.4226(4) 0.3657(6) 0.72102(13) 0.0494(13) Uani 1 1 d . . . . .
H4A H 0.486970 0.376311 0.712469 0.074 Uiso 1 1 calc GR . . . .
H4B H 0.419848 0.346330 0.750996 0.074 Uiso 1 1 calc GR . . . .
H4C H 0.389158 0.455157 0.714818 0.074 Uiso 1 1 calc GR . . . .
C21 C 0.2858(2) 0.2611(4) 0.47975(11) 0.0256(7) Uani 1 1 d . . . . .
H21 H 0.268706 0.302352 0.453784 0.031 Uiso 1 1 calc R . . . .
C31 C 0.5575(3) 0.2553(6) 0.28408(13) 0.0434(11) Uani 1 1 d . . . . .
H31A H 0.590449 0.345558 0.289834 0.065 Uiso 1 1 calc GR . . . .
H31B H 0.559094 0.235386 0.254113 0.065 Uiso 1 1 calc GR . . . .
H31C H 0.587000 0.175545 0.299131 0.065 Uiso 1 1 calc GR . . . .
B2 B 0.4704(3) 0.4162(5) 0.37851(13) 0.0240(8) Uani 1 1 d . . . . .
C3 C 0.2790(3) 0.2225(6) 0.71047(13) 0.0495(12) Uani 1 1 d . . . . .
H3A H 0.245884 0.313325 0.705769 0.074 Uiso 1 1 calc GR . . . .
H3B H 0.276173 0.197115 0.740066 0.074 Uiso 1 1 calc GR . . . .
H3C H 0.250725 0.145310 0.693937 0.074 Uiso 1 1 calc GR . . . .
C30 C 0.4036(4) 0.1320(6) 0.28782(13) 0.0475(12) Uani 1 1 d . . . . .
H30A H 0.430175 0.049829 0.302894 0.071 Uiso 1 1 calc GR . . . .
H30B H 0.407147 0.113947 0.257797 0.071 Uiso 1 1 calc GR . . . .
H30C H 0.339109 0.143976 0.295990 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.3085(2) 0.3390(4) 0.51675(10) 0.0218(7) Uani 1 1 d . . . . .
H22 H 0.309107 0.441273 0.519770 0.026 Uiso 1 1 calc R . . . .
C5 C 0.4313(4) 0.1008(6) 0.70569(14) 0.0528(14) Uani 1 1 d . . . . .
H5A H 0.400884 0.020841 0.691114 0.079 Uiso 1 1 calc GR . . . .
H5B H 0.431870 0.081112 0.735670 0.079 Uiso 1 1 calc GR . . . .
H5C H 0.494546 0.110335 0.695589 0.079 Uiso 1 1 calc GR . . . .
C32 C 0.4123(3) 0.4003(6) 0.27834(13) 0.0422(11) Uani 1 1 d . . . . .
H32A H 0.347729 0.405544 0.286842 0.063 Uiso 1 1 calc GR . . . .
H32B H 0.415999 0.391373 0.247980 0.063 Uiso 1 1 calc GR . . . .
H32C H 0.444334 0.488386 0.287207 0.063 Uiso 1 1 calc GR . . . .
H1 H 0.358(3) 0.077(5) 0.6210(14) 0.036(12) Uiso 1 1 d . . . . .
H28 H 0.470(2) 0.085(4) 0.3708(11) 0.013(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C27 2.066(3) . ?
Fe1 C23 2.065(3) . ?
Fe1 C20 2.051(3) . ?
Fe1 C26 2.051(3) . ?
Fe1 C18 2.066(3) . ?
Fe1 C24 2.055(4) . ?
Fe1 C19 2.049(3) . ?
Fe1 C25 2.044(4) . ?
Fe1 C21 2.054(4) . ?
Fe1 C22 2.063(3) . ?
F1 C11 1.343(4) . ?
F16 C40 1.349(4) . ?
F6 C13 1.350(4) . ?
F18 C42 1.340(4) . ?
F20 C44 1.345(4) . ?
F11 C38 1.333(5) . ?
F10 C17 1.357(5) . ?
F5 C7 1.353(4) . ?
F2 C10 1.350(4) . ?
F17 C41 1.346(4) . ?
F8 C15 1.341(5) . ?
F4 C8 1.337(4) . ?
F12 C37 1.354(5) . ?
F3 C9 1.344(4) . ?
F15 C34 1.359(5) . ?
F19 C43 1.345(4) . ?
F14 C35 1.336(5) . ?
F7 C14 1.340(5) . ?
F13 C36 1.344(5) . ?
F9 C16 1.347(5) . ?
N2 C1 1.321(4) . ?
N2 C18 1.401(4) . ?
N2 B1 1.593(5) . ?
N3 C27 1.403(4) . ?
N3 C28 1.319(5) . ?
N3 B2 1.588(5) . ?
N1 C1 1.316(5) . ?
N1 B1 1.595(5) . ?
N1 C2 1.484(4) . ?
C27 C23 1.426(5) . ?
C27 C26 1.418(5) . ?
N4 C28 1.316(5) . ?
N4 C29 1.483(4) . ?
N4 B2 1.611(5) . ?
C12 C13 1.382(5) . ?
C12 C17 1.390(5) . ?
C12 B1 1.621(5) . ?
C6 C11 1.396(5) . ?
C6 C7 1.389(5) . ?
C6 B1 1.619(5) . ?
C44 C39 1.396(5) . ?
C44 C43 1.382(5) . ?
C39 C40 1.389(5) . ?
C39 B2 1.619(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.433(5) . ?
C8 C9 1.379(6) . ?
C8 C7 1.388(5) . ?
C1 B1 2.036(5) . ?
C1 H1 0.99(4) . ?
C40 C41 1.379(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.431(5) . ?
C20 C21 1.421(5) . ?
C10 C11 1.378(5) . ?
C10 C9 1.375(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.435(5) . ?
C13 C14 1.382(5) . ?
C37 C38 1.395(6) . ?
C37 C36 1.353(7) . ?
C15 C14 1.381(6) . ?
C15 C16 1.373(6) . ?
C33 C38 1.405(5) . ?
C33 C34 1.386(6) . ?
C33 B2 1.609(6) . ?
C43 C42 1.373(6) . ?
C18 C19 1.437(5) . ?
C18 C22 1.420(5) . ?
C42 C41 1.383(6) . ?
C34 C35 1.387(6) . ?
C17 C16 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.421(5) . ?
C19 H19 0.9500 . ?
C35 C36 1.387(6) . ?
C28 B2 2.042(6) . ?
C28 H28 1.03(4) . ?
C25 H25 0.9500 . ?
C29 C31 1.537(6) . ?
C29 C30 1.532(6) . ?
C29 C32 1.516(6) . ?
C2 C4 1.519(6) . ?
C2 C3 1.525(6) . ?
C2 C5 1.522(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.428(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 H22 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Fe1 C27 40.38(14) . . ?
C23 Fe1 C18 128.87(14) . . ?
C20 Fe1 C27 118.92(14) . . ?
C20 Fe1 C23 153.72(14) . . ?
C20 Fe1 C26 106.14(15) . . ?
C20 Fe1 C18 67.94(13) . . ?
C20 Fe1 C24 163.47(15) . . ?
C20 Fe1 C21 40.49(14) . . ?
C20 Fe1 C22 68.08(14) . . ?
C26 Fe1 C27 40.29(14) . . ?
C26 Fe1 C23 68.41(15) . . ?
C26 Fe1 C18 152.09(14) . . ?
C26 Fe1 C24 68.82(15) . . ?
C26 Fe1 C21 126.23(15) . . ?
C26 Fe1 C22 165.02(14) . . ?
C18 Fe1 C27 166.63(11) . . ?
C24 Fe1 C27 68.11(14) . . ?
C24 Fe1 C23 40.69(13) . . ?
C24 Fe1 C18 108.69(14) . . ?
C24 Fe1 C22 120.59(14) . . ?
C19 Fe1 C27 151.63(14) . . ?
C19 Fe1 C23 165.06(14) . . ?
C19 Fe1 C20 40.86(14) . . ?
C19 Fe1 C26 116.62(12) . . ?
C19 Fe1 C18 40.87(13) . . ?
C19 Fe1 C24 126.00(15) . . ?
C19 Fe1 C21 68.84(15) . . ?
C19 Fe1 C22 68.74(14) . . ?
C25 Fe1 C27 67.89(14) . . ?
C25 Fe1 C23 68.16(15) . . ?
C25 Fe1 C20 125.55(13) . . ?
C25 Fe1 C26 41.03(14) . . ?
C25 Fe1 C18 118.78(14) . . ?
C25 Fe1 C24 40.56(15) . . ?
C25 Fe1 C19 105.75(15) . . ?
C25 Fe1 C21 163.59(15) . . ?
C25 Fe1 C22 153.53(14) . . ?
C21 Fe1 C27 109.06(14) . . ?
C21 Fe1 C23 120.76(14) . . ?
C21 Fe1 C18 67.96(14) . . ?
C21 Fe1 C24 154.89(13) . . ?
C21 Fe1 C22 40.60(13) . . ?
C22 Fe1 C27 129.15(14) . . ?
C22 Fe1 C23 110.23(12) . . ?
C22 Fe1 C18 40.24(13) . . ?
C1 N2 C18 129.6(3) . . ?
C1 N2 B1 88.1(3) . . ?
C18 N2 B1 142.2(3) . . ?
C27 N3 B2 140.8(3) . . ?
C28 N3 C27 130.5(3) . . ?
C28 N3 B2 88.7(3) . . ?
C1 N1 B1 88.2(3) . . ?
C1 N1 C2 126.0(3) . . ?
C2 N1 B1 141.1(3) . . ?
N3 C27 Fe1 130.4(2) . . ?
N3 C27 C23 124.1(3) . . ?
N3 C27 C26 126.8(3) . . ?
C23 C27 Fe1 69.78(19) . . ?
C26 C27 Fe1 69.30(19) . . ?
C26 C27 C23 108.9(3) . . ?
C28 N4 C29 127.9(3) . . ?
C28 N4 B2 87.9(3) . . ?
C29 N4 B2 140.5(3) . . ?
C13 C12 C17 114.2(3) . . ?
C13 C12 B1 120.1(3) . . ?
C17 C12 B1 125.4(3) . . ?
C11 C6 B1 125.1(3) . . ?
C7 C6 C11 113.9(3) . . ?
C7 C6 B1 120.9(3) . . ?
F20 C44 C39 120.7(3) . . ?
F20 C44 C43 116.1(3) . . ?
C43 C44 C39 123.2(3) . . ?
C44 C39 B2 124.2(3) . . ?
C40 C39 C44 114.1(3) . . ?
C40 C39 B2 121.5(3) . . ?
Fe1 C23 H23 126.3 . . ?
C27 C23 Fe1 69.84(19) . . ?
C27 C23 H23 126.2 . . ?
C27 C23 C24 107.7(3) . . ?
C24 C23 Fe1 69.3(2) . . ?
C24 C23 H23 126.2 . . ?
F4 C8 C9 120.6(3) . . ?
F4 C8 C7 120.5(3) . . ?
C9 C8 C7 118.8(3) . . ?
N2 C1 B1 51.5(2) . . ?
N2 C1 H1 125(3) . . ?
N1 C1 N2 103.0(3) . . ?
N1 C1 B1 51.5(2) . . ?
N1 C1 H1 132(3) . . ?
B1 C1 H1 175(3) . . ?
F16 C40 C39 120.2(3) . . ?
F16 C40 C41 115.5(3) . . ?
C41 C40 C39 124.4(3) . . ?
Fe1 C20 H20 126.7 . . ?
C19 C20 Fe1 69.5(2) . . ?
C19 C20 H20 125.6 . . ?
C21 C20 Fe1 69.8(2) . . ?
C21 C20 H20 125.6 . . ?
C21 C20 C19 108.8(3) . . ?
F2 C10 C11 120.1(3) . . ?
F2 C10 C9 119.8(3) . . ?
C9 C10 C11 120.1(3) . . ?
F1 C11 C6 120.4(3) . . ?
F1 C11 C10 116.2(3) . . ?
C10 C11 C6 123.4(3) . . ?
F3 C9 C8 120.2(4) . . ?
F3 C9 C10 120.4(4) . . ?
C10 C9 C8 119.3(3) . . ?
Fe1 C26 H26 125.5 . . ?
C27 C26 Fe1 70.41(19) . . ?
C27 C26 H26 126.5 . . ?
C27 C26 C25 107.1(3) . . ?
C25 C26 Fe1 69.22(19) . . ?
C25 C26 H26 126.5 . . ?
F6 C13 C12 119.9(3) . . ?
F6 C13 C14 115.9(4) . . ?
C14 C13 C12 124.2(4) . . ?
F12 C37 C38 119.0(4) . . ?
C36 C37 F12 119.9(4) . . ?
C36 C37 C38 121.2(4) . . ?
F8 C15 C14 120.3(4) . . ?
F8 C15 C16 120.7(4) . . ?
C16 C15 C14 119.0(4) . . ?
C38 C33 B2 125.0(4) . . ?
C34 C33 C38 114.1(4) . . ?
C34 C33 B2 120.5(3) . . ?
F19 C43 C44 120.2(4) . . ?
F19 C43 C42 119.7(3) . . ?
C42 C43 C44 120.1(3) . . ?
F11 C38 C37 116.7(3) . . ?
F11 C38 C33 121.4(4) . . ?
C37 C38 C33 121.9(4) . . ?
N2 C18 Fe1 130.2(2) . . ?
N2 C18 C19 126.1(3) . . ?
N2 C18 C22 125.1(3) . . ?
C19 C18 Fe1 68.96(19) . . ?
C22 C18 Fe1 69.79(19) . . ?
C22 C18 C19 108.7(3) . . ?
F18 C42 C43 120.6(4) . . ?
F18 C42 C41 120.4(4) . . ?
C43 C42 C41 119.1(3) . . ?
F5 C7 C6 120.0(3) . . ?
F5 C7 C8 115.7(3) . . ?
C8 C7 C6 124.3(3) . . ?
F15 C34 C33 119.7(3) . . ?
F15 C34 C35 115.3(4) . . ?
C33 C34 C35 125.0(4) . . ?
F10 C17 C12 121.3(3) . . ?
F10 C17 C16 115.3(3) . . ?
C16 C17 C12 123.4(4) . . ?
Fe1 C24 H24 126.0 . . ?
C23 C24 Fe1 70.0(2) . . ?
C23 C24 H24 126.2 . . ?
C25 C24 Fe1 69.3(2) . . ?
C25 C24 C23 107.6(3) . . ?
C25 C24 H24 126.2 . . ?
Fe1 C19 H19 125.1 . . ?
C20 C19 Fe1 69.6(2) . . ?
C20 C19 C18 106.7(3) . . ?
C20 C19 H19 126.7 . . ?
C18 C19 Fe1 70.17(19) . . ?
C18 C19 H19 126.7 . . ?
F14 C35 C34 121.1(4) . . ?
F14 C35 C36 120.7(4) . . ?
C34 C35 C36 118.2(4) . . ?
N3 C28 B2 51.1(2) . . ?
N3 C28 H28 130(2) . . ?
N4 C28 N3 103.1(3) . . ?
N4 C28 B2 52.1(2) . . ?
N4 C28 H28 126.6(19) . . ?
B2 C28 H28 176(2) . . ?
Fe1 C25 H25 126.0 . . ?
C26 C25 Fe1 69.8(2) . . ?
C26 C25 H25 125.7 . . ?
C24 C25 Fe1 70.1(2) . . ?
C24 C25 C26 108.7(3) . . ?
C24 C25 H25 125.7 . . ?
F17 C41 C40 121.5(3) . . ?
F17 C41 C42 119.4(3) . . ?
C40 C41 C42 119.1(3) . . ?
F7 C14 C13 120.7(4) . . ?
F7 C14 C15 120.2(4) . . ?
C15 C14 C13 119.1(4) . . ?
N2 B1 N1 80.7(2) . . ?
N2 B1 C12 109.9(3) . . ?
N2 B1 C6 115.9(3) . . ?
N2 B1 C1 40.45(17) . . ?
N1 B1 C12 117.4(3) . . ?
N1 B1 C6 113.0(3) . . ?
N1 B1 C1 40.26(17) . . ?
C12 B1 C1 122.4(3) . . ?
C6 B1 C12 115.3(3) . . ?
C6 B1 C1 122.2(3) . . ?
F9 C16 C15 119.5(4) . . ?
F9 C16 C17 120.6(4) . . ?
C15 C16 C17 120.0(4) . . ?
N4 C29 C31 109.1(3) . . ?
N4 C29 C30 108.8(3) . . ?
N4 C29 C32 107.9(3) . . ?
C30 C29 C31 110.1(4) . . ?
C32 C29 C31 110.5(3) . . ?
C32 C29 C30 110.4(4) . . ?
F13 C36 C37 120.6(4) . . ?
F13 C36 C35 119.7(4) . . ?
C37 C36 C35 119.6(4) . . ?
N1 C2 C4 108.4(3) . . ?
N1 C2 C3 109.1(3) . . ?
N1 C2 C5 109.1(3) . . ?
C4 C2 C3 110.2(4) . . ?
C4 C2 C5 110.6(4) . . ?
C5 C2 C3 109.5(4) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Fe1 C21 H21 125.8 . . ?
C20 C21 Fe1 69.7(2) . . ?
C20 C21 H21 126.0 . . ?
C20 C21 C22 107.9(3) . . ?
C22 C21 Fe1 70.06(19) . . ?
C22 C21 H21 126.0 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 B2 N4 80.3(2) . . ?
N3 B2 C39 115.6(3) . . ?
N3 B2 C33 110.1(3) . . ?
N3 B2 C28 40.22(18) . . ?
N4 B2 C39 111.4(3) . . ?
N4 B2 C28 40.09(18) . . ?
C39 B2 C28 120.6(3) . . ?
C33 B2 N4 117.0(3) . . ?
C33 B2 C39 117.0(3) . . ?
C33 B2 C28 122.4(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Fe1 C22 H22 126.2 . . ?
C18 C22 Fe1 69.98(19) . . ?
C18 C22 C21 107.9(3) . . ?
C18 C22 H22 126.1 . . ?
C21 C22 Fe1 69.3(2) . . ?
C21 C22 H22 126.1 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 
'Coated in paratone oil and mounted on a nylon loop'
_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 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.718
