# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_ltb-115-002y_270_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102711'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(C10 H8 N4), 2(B F4)'
_chemical_formula_sum            'C42 H34 B2 F8 Fe N18'
_chemical_formula_weight         1020.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 N18 B2 F8'
_chemical_oxdiff_usercomment     '270 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2090(4)
_cell_length_b                   10.4618(5)
_cell_length_c                   21.8559(10)
_cell_angle_alpha                82.284(4)
_cell_angle_beta                 82.051(4)
_cell_angle_gamma                87.374(3)
_cell_volume                     2290.06(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5737
_cell_measurement_temperature    270.00(17)
_cell_measurement_theta_max      71.7660
_cell_measurement_theta_min      4.2390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -1 -4 0.1316
-4 5 0 0.0945
3 6 5 0.1948
0 0 14 0.0193
6 3 2 0.1652
0 -7 -3 0.0634
1 -7 -2 0.0694
7 0 4 0.0985
0 0 -14 0.0147
-4 -3 8 0.1053

_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.037
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.5200 -0.5875 -4.4293 0.0968 0.4083 0.9077
-3.7357 5.4276 0.3369 0.2311 0.9661 0.1149
3.3335 5.8887 5.0515 0.1208 0.5011 -0.8569
0.0407 -0.1239 13.9084 0.9535 -0.2285 -0.1963
5.8544 3.4383 1.9454 -0.2375 0.0555 -0.9698
0.0876 -6.7392 -3.2888 -0.2058 -0.8628 0.4618
1.4644 -6.5299 -2.3181 -0.2241 -0.9381 0.2643
6.5343 0.2233 4.2253 -0.1103 -0.4551 -0.8836
0.0845 0.1939 -13.8502 -0.9575 0.2289 0.1756
-4.1604 -2.5524 7.8413 0.8029 -0.1928 0.5640

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.186
_diffrn_reflns_theta_min         4.119
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      270.00(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    2.00    --  -42.16  57.00-120.00  101
  2  ω    -92.00  -2.00   1.00    2.00    --  -42.16 125.00 -60.00   90
  3  ω   -108.00 -14.00   1.00    2.00    --  -42.16 -57.00  90.00   94
  4  ω     22.00 115.00   1.00    2.00    --   42.16  38.00   0.00   93
  5  ω     34.00 121.00   1.00   12.00    --  103.72 -45.00-150.00   87
  6  ω     31.00  64.00   1.00   12.00    --  103.72 -61.00  60.00   33
  7  ω     53.00 108.00   1.00   12.00    --  103.72 -94.00  60.00   55
  8  ω     57.00  83.00   1.00   12.00    --  103.72 -94.00 150.00   26
  9  ω    118.00 168.00   1.00   12.00    --  103.72  61.00   0.00   50
 10  ω     38.00 128.00   1.00   12.00    --  103.72 -45.00 -60.00   90
 11  ω     41.00 130.00   1.00   12.00    --  103.72 -45.00  60.00   89
 12  ω     28.00 118.00   1.00   12.00    --  103.72 -77.00-150.00   90
 13  ω     67.00 117.00   1.00   12.00    --  103.72-125.00-120.00   50
 14  ω     71.00 115.00   1.00   12.00    --  103.72-125.00  30.00   44
 15  ω     22.00  49.00   1.00   12.00    --  103.72 -94.00  60.00   27
 16  ω     16.00 172.00   1.00   12.00    --  103.72   0.00   0.00  156
;
_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      -0.0611763000
_diffrn_orient_matrix_UB_12      -0.0037920000
_diffrn_orient_matrix_UB_13      0.0687047000
_diffrn_orient_matrix_UB_21      -0.0645232000
_diffrn_orient_matrix_UB_22      0.1345239000
_diffrn_orient_matrix_UB_23      -0.0150394000
_diffrn_orient_matrix_UB_31      -0.1238054000
_diffrn_orient_matrix_UB_32      -0.0631526000
_diffrn_orient_matrix_UB_33      -0.0143156000
_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                7145
_reflns_number_total             8758
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8758
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.104
_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)+(0.1389P)²+1.0914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2253
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 F5-B2 \\sim F6-B2 \\sim F7-B2 \\sim F8-B2
 with sigma of 0.002
 F8-F5 \\sim F6-F7
 with sigma of 0.002
3. Rigid body (RIGU) restrains
 B1, F4, F1, F3, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B2, F8, F7, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N18, N16, N17, C37, C38, C35, C36, C40, C39, C33, H35, H36, C34, H40, C42,
 C41, H39, H33, N15, H34, H42, H41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 N6(H6), N1(H1), N10(H10), N5(H5), C16(H16), C18(H18), C12(H12), C13(H13),
 C17(H17), C22(H22), C21(H21), C5(H5A), C7(H7), C6(H6A), C33(H33), C29(H29),
 C35(H35), C36(H36), C2(H2), C25(H25), C1(H1A), C30(H30), C34(H34), C23(H23),
 C40(H40), C41(H41), C32(H32), C24(H24), C31(H31), C39(H39), C11(H11),
 C10(H10A), C26(H26), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17554(5) 0.81752(5) 0.25109(2) 0.04723(19) Uani 1 1 d . . . . .
N8 N 0.1407(3) 0.7535(3) 0.16621(13) 0.0470(6) Uani 1 1 d . . . . .
N7 N 0.0206(3) 0.6775(3) 0.27695(13) 0.0510(7) Uani 1 1 d . . . . .
N3 N 0.2403(3) 0.8907(3) 0.32695(13) 0.0538(7) Uani 1 1 d . . . . .
N9 N 0.3145(3) 0.9214(3) 0.17695(14) 0.0565(7) Uani 1 1 d . . . . .
N2 N 0.0517(3) 0.9915(3) 0.26538(15) 0.0567(7) Uani 1 1 d . . . . .
N6 N -0.0554(3) 0.6261(3) 0.32861(15) 0.0597(8) Uani 1 1 d . . . . .
H6 H -0.0510 0.6453 0.3653 0.072 Uiso 1 1 calc R . . . .
N4 N 0.3339(3) 0.6836(3) 0.27905(16) 0.0583(8) Uani 1 1 d . . . . .
N1 N -0.0412(4) 1.0652(4) 0.23815(17) 0.0666(8) Uani 1 1 d . . . . .
H1 H -0.0801 1.0435 0.2088 0.080 Uiso 1 1 calc R . . . .
N10 N 0.4093(3) 1.0085(3) 0.17108(16) 0.0625(8) Uani 1 1 d . . . . .
H10 H 0.4321 1.0427 0.2015 0.075 Uiso 1 1 calc R . . . .
C15 C 0.0501(4) 0.6638(3) 0.16729(16) 0.0490(7) Uani 1 1 d . . . . .
C19 C 0.2136(4) 0.7981(4) 0.11209(15) 0.0514(8) Uani 1 1 d . . . . .
N5 N 0.4059(4) 0.5849(4) 0.2576(2) 0.0757(10) Uani 1 1 d . . . . .
H5 H 0.3896 0.5476 0.2268 0.091 Uiso 1 1 calc R . . . .
C20 C 0.3088(4) 0.8939(4) 0.11951(16) 0.0516(8) Uani 1 1 d . . . . .
C14 C -0.0177(3) 0.6236(3) 0.23008(16) 0.0493(7) Uani 1 1 d . . . . .
N16 N 0.2507(4) 0.7432(4) 0.57913(17) 0.0737(9) Uani 1 1 d . U . . .
N12 N 0.2174(4) 0.2469(4) 0.0307(2) 0.0787(11) Uani 1 1 d . . . . .
N15 N 0.0363(4) 0.6835(4) 0.43541(17) 0.0734(8) Uani 1 1 d . U . . .
N13 N 0.2905(4) 0.2548(4) -0.0190(2) 0.0762(10) Uani 1 1 d . . . . .
C3 C 0.0868(4) 1.0603(4) 0.30791(17) 0.0588(9) Uani 1 1 d . . . . .
C8 C 0.3347(4) 0.8263(4) 0.35599(17) 0.0601(9) Uani 1 1 d . . . . .
N11 N 0.3318(4) 0.4517(4) 0.1658(2) 0.0814(11) Uani 1 1 d . . . . .
C4 C 0.1887(4) 1.0017(4) 0.34485(17) 0.0587(9) Uani 1 1 d . . . . .
N14 N 0.1622(5) 0.0559(5) -0.1530(2) 0.0891(13) Uani 1 1 d . . . . .
C16 C 0.0273(4) 0.6160(4) 0.11372(18) 0.0582(9) Uani 1 1 d . . . . .
H16 H -0.0363 0.5545 0.1151 0.070 Uiso 1 1 calc R . . . .
N17 N 0.2663(5) 0.8580(4) 0.58415(18) 0.0799(10) Uani 1 1 d . U . . .
C18 C 0.1967(4) 0.7537(5) 0.05683(18) 0.0634(10) Uani 1 1 d . . . . .
H18 H 0.2480 0.7845 0.0197 0.076 Uiso 1 1 calc R . . . .
C12 C -0.1388(4) 0.5413(4) 0.3160(2) 0.0661(10) Uani 1 1 d . . . . .
H12 H -0.1997 0.4938 0.3447 0.079 Uiso 1 1 calc R . . . .
C13 C -0.1183(4) 0.5371(4) 0.25291(19) 0.0609(9) Uani 1 1 d . . . . .
H13 H -0.1619 0.4874 0.2303 0.073 Uiso 1 1 calc R . . . .
C37 C 0.1740(5) 0.7273(5) 0.53039(19) 0.0677(8) Uani 1 1 d . U . . .
C9 C 0.3890(4) 0.7131(5) 0.3274(2) 0.0668(10) Uani 1 1 d . . . . .
N18 N 0.4905(5) 0.9125(6) 0.7261(2) 0.0985(12) Uani 1 1 d . U . . .
C17 C 0.1019(4) 0.6625(5) 0.05807(18) 0.0661(10) Uani 1 1 d . . . . .
H17 H 0.0883 0.6323 0.0214 0.079 Uiso 1 1 calc R . . . .
C28 C 0.2434(5) 0.1829(5) -0.0630(2) 0.0720(12) Uani 1 1 d . . . . .
C22 C 0.4635(4) 1.0352(5) 0.1118(2) 0.0727(12) Uani 1 1 d . . . . .
H22 H 0.5314 1.0922 0.0970 0.087 Uiso 1 1 calc R . . . .
C21 C 0.4021(4) 0.9643(5) 0.0769(2) 0.0729(12) Uani 1 1 d . . . . .
H21 H 0.4185 0.9630 0.0341 0.087 Uiso 1 1 calc R . . . .
C27 C 0.2622(5) 0.3187(5) 0.0746(2) 0.0722(11) Uani 1 1 d . . . . .
C5 C 0.2320(5) 1.0540(5) 0.3936(2) 0.0718(12) Uani 1 1 d . . . . .
H5A H 0.1978 1.1325 0.4051 0.086 Uiso 1 1 calc R . . . .
C7 C 0.3797(5) 0.8712(6) 0.4063(2) 0.0759(13) Uani 1 1 d . . . . .
H7 H 0.4437 0.8249 0.4273 0.091 Uiso 1 1 calc R . . . .
C6 C 0.3272(5) 0.9855(5) 0.4242(2) 0.0788(14) Uani 1 1 d . . . . .
H6A H 0.3563 1.0173 0.4576 0.095 Uiso 1 1 calc R . . . .
C33 C 0.0092(5) 0.7864(5) 0.4647(2) 0.0779(10) Uani 1 1 d . U . . .
H33 H -0.0581 0.8433 0.4527 0.093 Uiso 1 1 calc R U . . .
C29 C 0.1704(6) 0.0739(5) -0.0459(3) 0.0830(13) Uani 1 1 d . . . . .
H29 H 0.1470 0.0419 -0.0042 0.100 Uiso 1 1 calc R . . . .
C35 C 0.0762(5) 0.8137(5) 0.5126(2) 0.0765(10) Uani 1 1 d . U . . .
H35 H 0.0556 0.8876 0.5318 0.092 Uiso 1 1 calc R U . . .
C36 C 0.1999(6) 0.6184(5) 0.5023(2) 0.0788(11) Uani 1 1 d . U . . .
H36 H 0.2627 0.5572 0.5151 0.095 Uiso 1 1 calc R U . . .
C2 C 0.0158(5) 1.1770(4) 0.3072(2) 0.0737(12) Uani 1 1 d . . . . .
H2 H 0.0220 1.2419 0.3317 0.088 Uiso 1 1 calc R . . . .
C25 C 0.1967(6) 0.3010(5) 0.1340(3) 0.0815(13) Uani 1 1 d . . . . .
H25 H 0.1276 0.2438 0.1445 0.098 Uiso 1 1 calc R . . . .
C1 C -0.0655(6) 1.1755(5) 0.2622(3) 0.0784(12) Uani 1 1 d . . . . .
H1A H -0.1265 1.2399 0.2507 0.094 Uiso 1 1 calc R . . . .
C38 C 0.3459(6) 0.8719(6) 0.6322(2) 0.0827(10) Uani 1 1 d . U . . .
C30 C 0.2807(6) 0.2268(5) -0.1251(3) 0.0832(13) Uani 1 1 d . . . . .
H30 H 0.3346 0.2974 -0.1377 0.100 Uiso 1 1 calc R . . . .
C34 C 0.1302(5) 0.6015(5) 0.4541(2) 0.0797(11) Uani 1 1 d . U . . .
H34 H 0.1501 0.5290 0.4339 0.096 Uiso 1 1 calc R U . . .
C23 C 0.2349(6) 0.3692(6) 0.1779(3) 0.0867(14) Uani 1 1 d . . . . .
H23 H 0.1900 0.3565 0.2182 0.104 Uiso 1 1 calc R . . . .
C40 C 0.4383(6) 0.7808(6) 0.6518(3) 0.0937(13) Uani 1 1 d . U . . .
H40 H 0.4541 0.7044 0.6343 0.112 Uiso 1 1 calc R U . . .
C41 C 0.4055(6) 0.9988(7) 0.7058(3) 0.0976(13) Uani 1 1 d . U . . .
H41 H 0.3946 1.0743 0.7244 0.117 Uiso 1 1 calc R U . . .
C32 C 0.2329(7) 0.1588(6) -0.1678(3) 0.0942(18) Uani 1 1 d . . . . .
H32 H 0.2530 0.1892 -0.2099 0.113 Uiso 1 1 calc R . . . .
C24 C 0.3920(6) 0.4702(7) 0.1077(3) 0.104(2) Uani 1 1 d . . . . .
H24 H 0.4590 0.5299 0.0980 0.125 Uiso 1 1 calc R . . . .
C31 C 0.1327(6) 0.0130(6) -0.0931(3) 0.0910(16) Uani 1 1 d . . . . .
H31 H 0.0843 -0.0617 -0.0820 0.109 Uiso 1 1 calc R . . . .
C39 C 0.3277(6) 0.9876(7) 0.6577(3) 0.0950(12) Uani 1 1 d . U . . .
H39 H 0.2690 1.0526 0.6443 0.114 Uiso 1 1 calc R U . . .
C11 C 0.5062(6) 0.5520(6) 0.2903(3) 0.0963(18) Uani 1 1 d . . . . .
H11 H 0.5694 0.4865 0.2838 0.116 Uiso 1 1 calc R . . . .
C10 C 0.4988(6) 0.6331(6) 0.3355(3) 0.0985(18) Uani 1 1 d . . . . .
H10A H 0.5557 0.6339 0.3652 0.118 Uiso 1 1 calc R . . . .
C26 C 0.3607(6) 0.4058(7) 0.0608(3) 0.1017(19) Uani 1 1 d . . . . .
H26 H 0.4057 0.4214 0.0206 0.122 Uiso 1 1 calc R . . . .
C42 C 0.5065(7) 0.8081(7) 0.6987(3) 0.1042(15) Uani 1 1 d . U . . .
H42 H 0.5691 0.7470 0.7119 0.125 Uiso 1 1 calc R U . . .
F8 F 0.6713(4) 0.2710(5) 0.0941(2) 0.1450(18) Uani 1 1 d D U . . .
F7 F 0.8695(4) 0.3018(5) 0.1204(3) 0.163(2) Uani 1 1 d D U . . .
B2 B 0.7448(3) 0.3432(3) 0.12040(16) 0.0710(12) Uani 1 1 d D U . . .
F5 F 0.6873(6) 0.3664(9) 0.1760(2) 0.201(3) Uani 1 1 d D U . . .
F6 F 0.7380(7) 0.4593(5) 0.0880(4) 0.212(3) Uani 1 1 d D U . . .
F4 F 0.7387(4) 0.6867(4) 0.53927(18) 0.1124(12) Uani 1 1 d . U . . .
F1 F 0.7081(6) 0.6642(6) 0.4421(2) 0.1510(18) Uani 1 1 d . U . . .
B1 B 0.6579(7) 0.7102(7) 0.4943(4) 0.0943(18) Uani 1 1 d . U . . .
F3 F 0.6197(10) 0.8308(6) 0.4874(4) 0.247(4) Uani 1 1 d . U . . .
F2 F 0.5450(6) 0.6481(10) 0.5143(4) 0.217(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 2.134(3) . ?
Fe1 N7 2.171(3) . ?
Fe1 N3 2.112(3) . ?
Fe1 N9 2.203(3) . ?
Fe1 N2 2.201(3) . ?
Fe1 N4 2.188(3) . ?
N8 C15 1.343(4) . ?
N8 C19 1.346(5) . ?
N7 N6 1.341(4) . ?
N7 C14 1.344(4) . ?
N3 C8 1.334(5) . ?
N3 C4 1.337(5) . ?
N9 N10 1.341(4) . ?
N9 C20 1.335(5) . ?
N2 N1 1.347(5) . ?
N2 C3 1.343(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.337(5) . ?
N4 N5 1.338(5) . ?
N4 C9 1.340(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.331(6) . ?
N10 H10 0.8600 . ?
N10 C22 1.334(6) . ?
C15 C14 1.466(5) . ?
C15 C16 1.385(5) . ?
C19 C20 1.467(5) . ?
C19 C18 1.386(5) . ?
N5 H5 0.8600 . ?
N5 C11 1.335(7) . ?
C20 C21 1.397(5) . ?
C14 C13 1.394(5) . ?
N16 N17 1.241(6) . ?
N16 C37 1.437(6) . ?
N12 N13 1.224(6) . ?
N12 C27 1.428(6) . ?
N15 C33 1.324(7) . ?
N15 C34 1.326(7) . ?
N13 C28 1.441(6) . ?
C3 C4 1.467(6) . ?
C3 C2 1.390(7) . ?
C8 C9 1.464(7) . ?
C8 C7 1.394(5) . ?
N11 C23 1.318(7) . ?
N11 C24 1.326(8) . ?
C4 C5 1.393(5) . ?
N14 C32 1.303(9) . ?
N14 C31 1.325(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(6) . ?
N17 C38 1.439(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.386(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(6) . ?
C13 H13 0.9300 . ?
C37 C35 1.377(7) . ?
C37 C36 1.364(7) . ?
C9 C10 1.385(8) . ?
N18 C41 1.301(9) . ?
N18 C42 1.308(9) . ?
C17 H17 0.9300 . ?
C28 C29 1.372(8) . ?
C28 C30 1.380(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.361(6) . ?
C21 H21 0.9300 . ?
C27 C25 1.369(7) . ?
C27 C26 1.364(7) . ?
C5 H5A 0.9300 . ?
C5 C6 1.375(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.371(8) . ?
C6 H6A 0.9300 . ?
C33 H33 0.9300 . ?
C33 C35 1.394(7) . ?
C29 H29 0.9300 . ?
C29 C31 1.387(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C34 1.383(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.372(8) . ?
C25 H25 0.9300 . ?
C25 C23 1.376(7) . ?
C1 H1A 0.9300 . ?
C38 C40 1.379(9) . ?
C38 C39 1.394(8) . ?
C30 H30 0.9300 . ?
C30 C32 1.398(8) . ?
C34 H34 0.9300 . ?
C23 H23 0.9300 . ?
C40 H40 0.9300 . ?
C40 C42 1.382(7) . ?
C41 H41 0.9300 . ?
C41 C39 1.423(8) . ?
C32 H32 0.9300 . ?
C24 H24 0.9300 . ?
C24 C26 1.380(8) . ?
C31 H31 0.9300 . ?
C39 H39 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.378(9) . ?
C10 H10A 0.9300 . ?
C26 H26 0.9300 . ?
C42 H42 0.9300 . ?
F8 B2 1.323(3) . ?
F7 B2 1.326(3) . ?
B2 F5 1.322(3) . ?
B2 F6 1.326(3) . ?
F4 B1 1.359(7) . ?
F1 B1 1.328(9) . ?
B1 F3 1.299(9) . ?
B1 F2 1.340(10) . ?

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
N8 Fe1 N7 74.21(11) . . ?
N8 Fe1 N9 73.93(11) . . ?
N8 Fe1 N2 108.79(12) . . ?
N8 Fe1 N4 101.71(12) . . ?
N7 Fe1 N9 148.13(11) . . ?
N7 Fe1 N2 97.57(12) . . ?
N7 Fe1 N4 94.83(12) . . ?
N3 Fe1 N8 170.58(11) . . ?
N3 Fe1 N7 114.61(11) . . ?
N3 Fe1 N9 97.17(11) . . ?
N3 Fe1 N2 74.23(13) . . ?
N3 Fe1 N4 74.95(13) . . ?
N2 Fe1 N9 93.20(13) . . ?
N4 Fe1 N9 90.93(13) . . ?
N4 Fe1 N2 149.18(12) . . ?
C15 N8 Fe1 119.8(2) . . ?
C15 N8 C19 119.9(3) . . ?
C19 N8 Fe1 120.2(2) . . ?
N6 N7 Fe1 138.3(2) . . ?
N6 N7 C14 105.6(3) . . ?
C14 N7 Fe1 116.1(2) . . ?
C8 N3 Fe1 119.3(3) . . ?
C8 N3 C4 120.5(3) . . ?
C4 N3 Fe1 120.2(3) . . ?
N10 N9 Fe1 138.7(2) . . ?
C20 N9 Fe1 115.4(2) . . ?
C20 N9 N10 105.9(3) . . ?
N1 N2 Fe1 139.2(3) . . ?
C3 N2 Fe1 114.9(3) . . ?
C3 N2 N1 105.0(3) . . ?
N7 N6 H6 124.2 . . ?
C12 N6 N7 111.6(3) . . ?
C12 N6 H6 124.2 . . ?
N5 N4 Fe1 138.2(3) . . ?
N5 N4 C9 106.6(4) . . ?
C9 N4 Fe1 114.6(3) . . ?
N2 N1 H1 124.1 . . ?
C1 N1 N2 111.8(4) . . ?
C1 N1 H1 124.1 . . ?
N9 N10 H10 124.4 . . ?
C22 N10 N9 111.1(3) . . ?
C22 N10 H10 124.4 . . ?
N8 C15 C14 112.8(3) . . ?
N8 C15 C16 121.9(3) . . ?
C16 C15 C14 125.3(3) . . ?
N8 C19 C20 112.8(3) . . ?
N8 C19 C18 121.2(3) . . ?
C18 C19 C20 126.1(3) . . ?
N4 N5 H5 124.5 . . ?
C11 N5 N4 111.0(4) . . ?
C11 N5 H5 124.5 . . ?
N9 C20 C19 117.7(3) . . ?
N9 C20 C21 110.1(3) . . ?
C21 C20 C19 132.2(4) . . ?
N7 C14 C15 117.0(3) . . ?
N7 C14 C13 110.2(3) . . ?
C13 C14 C15 132.7(3) . . ?
N17 N16 C37 112.9(4) . . ?
N13 N12 C27 112.9(4) . . ?
C33 N15 C34 117.6(4) . . ?
N12 N13 C28 112.2(4) . . ?
N2 C3 C4 116.5(4) . . ?
N2 C3 C2 110.6(4) . . ?
C2 C3 C4 132.9(4) . . ?
N3 C8 C9 113.8(3) . . ?
N3 C8 C7 121.0(4) . . ?
C7 C8 C9 125.1(4) . . ?
C23 N11 C24 117.0(4) . . ?
N3 C4 C3 113.5(3) . . ?
N3 C4 C5 121.4(4) . . ?
C5 C4 C3 125.0(4) . . ?
C32 N14 C31 117.7(5) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.1(3) . . ?
C17 C16 H16 121.0 . . ?
N16 N17 C38 112.1(5) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 C19 118.6(4) . . ?
C17 C18 H18 120.7 . . ?
N6 C12 H12 126.2 . . ?
N6 C12 C13 107.6(3) . . ?
C13 C12 H12 126.2 . . ?
C14 C13 H13 127.5 . . ?
C12 C13 C14 105.0(3) . . ?
C12 C13 H13 127.5 . . ?
C35 C37 N16 123.5(4) . . ?
C36 C37 N16 116.7(5) . . ?
C36 C37 C35 119.9(4) . . ?
N4 C9 C8 117.3(4) . . ?
N4 C9 C10 109.5(4) . . ?
C10 C9 C8 132.8(4) . . ?
C41 N18 C42 116.4(6) . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C29 C28 N13 123.6(5) . . ?
C29 C28 C30 120.4(5) . . ?
C30 C28 N13 116.0(5) . . ?
N10 C22 H22 126.0 . . ?
N10 C22 C21 108.0(4) . . ?
C21 C22 H22 126.0 . . ?
C20 C21 H21 127.5 . . ?
C22 C21 C20 104.9(4) . . ?
C22 C21 H21 127.5 . . ?
C25 C27 N12 116.6(4) . . ?
C26 C27 N12 124.7(5) . . ?
C26 C27 C25 118.6(5) . . ?
C4 C5 H5A 121.1 . . ?
C6 C5 C4 117.7(5) . . ?
C6 C5 H5A 121.1 . . ?
C8 C7 H7 120.9 . . ?
C6 C7 C8 118.2(5) . . ?
C6 C7 H7 120.9 . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6A 119.5 . . ?
N15 C33 H33 118.3 . . ?
N15 C33 C35 123.3(5) . . ?
C35 C33 H33 118.3 . . ?
C28 C29 H29 121.2 . . ?
C28 C29 C31 117.7(5) . . ?
C31 C29 H29 121.2 . . ?
C37 C35 C33 117.5(5) . . ?
C37 C35 H35 121.2 . . ?
C33 C35 H35 121.2 . . ?
C37 C36 H36 120.9 . . ?
C37 C36 C34 118.2(5) . . ?
C34 C36 H36 120.9 . . ?
C3 C2 H2 127.5 . . ?
C1 C2 C3 104.9(4) . . ?
C1 C2 H2 127.5 . . ?
C27 C25 H25 120.6 . . ?
C27 C25 C23 118.9(5) . . ?
C23 C25 H25 120.6 . . ?
N1 C1 C2 107.6(5) . . ?
N1 C1 H1A 126.2 . . ?
C2 C1 H1A 126.2 . . ?
C40 C38 N17 124.0(5) . . ?
C40 C38 C39 120.3(5) . . ?
C39 C38 N17 115.7(6) . . ?
C28 C30 H30 122.0 . . ?
C28 C30 C32 116.1(6) . . ?
C32 C30 H30 122.0 . . ?
N15 C34 C36 123.4(5) . . ?
N15 C34 H34 118.3 . . ?
C36 C34 H34 118.3 . . ?
N11 C23 C25 123.4(5) . . ?
N11 C23 H23 118.3 . . ?
C25 C23 H23 118.3 . . ?
C38 C40 H40 121.5 . . ?
C38 C40 C42 117.0(6) . . ?
C42 C40 H40 121.5 . . ?
N18 C41 H41 117.2 . . ?
N18 C41 C39 125.6(6) . . ?
C39 C41 H41 117.2 . . ?
N14 C32 C30 124.8(6) . . ?
N14 C32 H32 117.6 . . ?
C30 C32 H32 117.6 . . ?
N11 C24 H24 118.2 . . ?
N11 C24 C26 123.5(5) . . ?
C26 C24 H24 118.2 . . ?
N14 C31 C29 123.3(6) . . ?
N14 C31 H31 118.4 . . ?
C29 C31 H31 118.4 . . ?
C38 C39 C41 115.0(7) . . ?
C38 C39 H39 122.5 . . ?
C41 C39 H39 122.5 . . ?
N5 C11 H11 126.4 . . ?
N5 C11 C10 107.3(5) . . ?
C10 C11 H11 126.4 . . ?
C9 C10 H10A 127.2 . . ?
C11 C10 C9 105.6(4) . . ?
C11 C10 H10A 127.2 . . ?
C27 C26 C24 118.5(6) . . ?
C27 C26 H26 120.7 . . ?
C24 C26 H26 120.7 . . ?
N18 C42 C40 125.6(8) . . ?
N18 C42 H42 117.2 . . ?
C40 C42 H42 117.2 . . ?
F8 B2 F7 114.5(4) . . ?
F8 B2 F6 104.5(5) . . ?
F7 B2 F6 110.8(3) . . ?
F5 B2 F8 111.8(3) . . ?
F5 B2 F7 112.9(5) . . ?
F5 B2 F6 101.1(6) . . ?
F1 B1 F4 112.5(6) . . ?
F1 B1 F2 105.7(6) . . ?
F3 B1 F4 110.9(5) . . ?
F3 B1 F1 115.0(8) . . ?
F3 B1 F2 103.4(8) . . ?
F2 B1 F4 108.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 C15 C14 1.6(4) . . . . ?
Fe1 N8 C15 C16 -177.7(3) . . . . ?
Fe1 N8 C19 C20 -2.3(4) . . . . ?
Fe1 N8 C19 C18 177.1(3) . . . . ?
Fe1 N7 N6 C12 179.2(3) . . . . ?
Fe1 N7 C14 C15 0.8(4) . . . . ?
Fe1 N7 C14 C13 -179.3(3) . . . . ?
Fe1 N3 C8 C9 4.0(4) . . . . ?
Fe1 N3 C8 C7 -179.8(3) . . . . ?
Fe1 N3 C4 C3 0.9(4) . . . . ?
Fe1 N3 C4 C5 -178.2(3) . . . . ?
Fe1 N9 N10 C22 179.0(4) . . . . ?
Fe1 N9 C20 C19 -0.7(5) . . . . ?
Fe1 N9 C20 C21 -179.4(3) . . . . ?
Fe1 N2 N1 C1 -168.5(3) . . . . ?
Fe1 N2 C3 C4 -8.4(4) . . . . ?
Fe1 N2 C3 C2 171.4(3) . . . . ?
Fe1 N4 N5 C11 169.6(4) . . . . ?
Fe1 N4 C9 C8 1.8(5) . . . . ?
Fe1 N4 C9 C10 -171.9(4) . . . . ?
N8 C15 C14 N7 -1.6(5) . . . . ?
N8 C15 C14 C13 178.6(4) . . . . ?
N8 C15 C16 C17 0.6(6) . . . . ?
N8 C19 C20 N9 1.9(5) . . . . ?
N8 C19 C20 C21 -179.8(5) . . . . ?
N8 C19 C18 C17 0.6(7) . . . . ?
N7 N6 C12 C13 -0.6(5) . . . . ?
N7 C14 C13 C12 0.0(5) . . . . ?
N3 C8 C9 N4 -3.8(6) . . . . ?
N3 C8 C9 C10 168.1(6) . . . . ?
N3 C8 C7 C6 -1.9(6) . . . . ?
N3 C4 C5 C6 -2.0(6) . . . . ?
N9 N10 C22 C21 0.5(6) . . . . ?
N9 C20 C21 C22 0.0(6) . . . . ?
N2 N1 C1 C2 0.8(6) . . . . ?
N2 C3 C4 N3 5.2(5) . . . . ?
N2 C3 C4 C5 -175.8(4) . . . . ?
N2 C3 C2 C1 0.5(5) . . . . ?
N6 N7 C14 C15 179.8(3) . . . . ?
N6 N7 C14 C13 -0.4(4) . . . . ?
N6 C12 C13 C14 0.4(5) . . . . ?
N4 N5 C11 C10 0.2(7) . . . . ?
N4 C9 C10 C11 -1.0(7) . . . . ?
N1 N2 C3 C4 -179.8(3) . . . . ?
N1 N2 C3 C2 -0.1(4) . . . . ?
N10 N9 C20 C19 179.0(3) . . . . ?
N10 N9 C20 C21 0.3(5) . . . . ?
N10 C22 C21 C20 -0.3(6) . . . . ?
C15 N8 C19 C20 -179.1(3) . . . . ?
C15 N8 C19 C18 0.3(6) . . . . ?
C15 C14 C13 C12 179.8(4) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C19 N8 C15 C14 178.5(3) . . . . ?
C19 N8 C15 C16 -0.9(6) . . . . ?
C19 C20 C21 C22 -178.5(4) . . . . ?
C19 C18 C17 C16 -0.9(7) . . . . ?
N5 N4 C9 C8 174.9(4) . . . . ?
N5 N4 C9 C10 1.2(6) . . . . ?
N5 C11 C10 C9 0.5(8) . . . . ?
C20 N9 N10 C22 -0.5(5) . . . . ?
C20 C19 C18 C17 179.9(4) . . . . ?
C14 N7 N6 C12 0.6(5) . . . . ?
C14 C15 C16 C17 -178.7(4) . . . . ?
N16 N17 C38 C40 25.8(7) . . . . ?
N16 N17 C38 C39 -156.1(5) . . . . ?
N16 C37 C35 C33 -179.8(4) . . . . ?
N16 C37 C36 C34 -178.5(4) . . . . ?
N12 N13 C28 C29 -29.6(7) . . . . ?
N12 N13 C28 C30 153.1(5) . . . . ?
N12 C27 C25 C23 -179.1(5) . . . . ?
N12 C27 C26 C24 178.7(6) . . . . ?
N15 C33 C35 C37 -1.0(7) . . . . ?
N13 N12 C27 C25 -171.3(5) . . . . ?
N13 N12 C27 C26 11.4(8) . . . . ?
N13 C28 C29 C31 -179.2(5) . . . . ?
N13 C28 C30 C32 -178.7(4) . . . . ?
C3 N2 N1 C1 -0.4(5) . . . . ?
C3 C4 C5 C6 179.0(4) . . . . ?
C3 C2 C1 N1 -0.8(5) . . . . ?
C8 N3 C4 C3 179.7(3) . . . . ?
C8 N3 C4 C5 0.6(6) . . . . ?
C8 C9 C10 C11 -173.4(5) . . . . ?
C8 C7 C6 C5 0.3(7) . . . . ?
N11 C24 C26 C27 0.3(11) . . . . ?
C4 N3 C8 C9 -174.8(3) . . . . ?
C4 N3 C8 C7 1.4(6) . . . . ?
C4 C3 C2 C1 -179.8(4) . . . . ?
C4 C5 C6 C7 1.5(7) . . . . ?
C16 C15 C14 N7 177.8(4) . . . . ?
C16 C15 C14 C13 -2.1(7) . . . . ?
N17 N16 C37 C35 -30.6(6) . . . . ?
N17 N16 C37 C36 151.0(5) . . . . ?
N17 C38 C40 C42 -179.7(5) . . . . ?
N17 C38 C39 C41 179.0(4) . . . . ?
C18 C19 C20 N9 -177.5(4) . . . . ?
C18 C19 C20 C21 0.9(8) . . . . ?
C37 N16 N17 C38 -178.6(4) . . . . ?
C37 C36 C34 N15 -2.5(8) . . . . ?
C9 N4 N5 C11 -0.9(6) . . . . ?
C9 C8 C7 C6 173.9(4) . . . . ?
N18 C41 C39 C38 1.1(8) . . . . ?
C28 C29 C31 N14 -0.9(9) . . . . ?
C28 C30 C32 N14 -3.2(8) . . . . ?
C27 N12 N13 C28 -179.5(4) . . . . ?
C27 C25 C23 N11 0.1(9) . . . . ?
C7 C8 C9 N4 -179.8(4) . . . . ?
C7 C8 C9 C10 -7.9(9) . . . . ?
C33 N15 C34 C36 0.1(7) . . . . ?
C29 C28 C30 C32 3.9(7) . . . . ?
C35 C37 C36 C34 3.1(7) . . . . ?
C36 C37 C35 C33 -1.5(7) . . . . ?
C2 C3 C4 N3 -174.5(4) . . . . ?
C2 C3 C4 C5 4.5(7) . . . . ?
C25 C27 C26 C24 1.4(10) . . . . ?
C38 C40 C42 N18 0.3(10) . . . . ?
C30 C28 C29 C31 -2.0(8) . . . . ?
C34 N15 C33 C35 1.7(7) . . . . ?
C23 N11 C24 C26 -1.7(10) . . . . ?
C40 C38 C39 C41 -2.8(7) . . . . ?
C41 N18 C42 C40 -2.0(9) . . . . ?
C32 N14 C31 C29 1.7(9) . . . . ?
C24 N11 C23 C25 1.5(9) . . . . ?
C31 N14 C32 C30 0.5(9) . . . . ?
C39 C38 C40 C42 2.3(8) . . . . ?
C26 C27 C25 C23 -1.6(9) . . . . ?
C42 N18 C41 C39 1.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.092
_oxdiff_exptl_absorpt_empirical_full_min 0.933
####################################################################### 
# 
# 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_ltb-117-002r_c160_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102724'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(F6 P), 2(C10 H8 N4)'
_chemical_formula_sum            'C42 H34 F12 Fe N18 P2'
_chemical_formula_weight         1136.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 N18 P2 F12'
_chemical_oxdiff_usercomment     '160 K'
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8259(4)
_cell_length_b                   10.8645(4)
_cell_length_c                   22.6056(10)
_cell_angle_alpha                101.980(3)
_cell_angle_beta                 91.870(3)
_cell_angle_gamma                91.858(3)
_cell_volume                     2357.51(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8059
_cell_measurement_temperature    159.99(11)
_cell_measurement_theta_max      71.8950
_cell_measurement_theta_min      4.1240
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.199
_exptl_absorpt_coefficient_mu    4.127
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 2 0.0616
1 7 -3 0.2629
1 -1 -14 0.0886
-3 5 -9 0.2278
-1 0 14 0.0424
3 -5 10 0.2120
4 -6 -1 0.2533
-6 -3 0 0.0784
-6 0 -1 0.0627
-6 2 -2 0.1325
6 0 1 0.0558
1 0 -14 0.0795

_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.122
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.3046 -0.0049 1.5549 0.2746 0.7789 0.5639
1.1577 6.8899 -3.1758 0.2420 0.6828 -0.6894
1.1377 -0.5609 -13.9320 0.9416 -0.3326 0.0517
-3.0935 5.3150 -8.7508 0.3461 -0.1236 -0.9300
-0.8336 0.0818 14.2590 -0.9424 0.3330 0.0306
2.7885 -4.9751 10.1542 -0.4532 0.1614 0.8767
3.8062 -5.5787 -1.0542 0.3110 -0.1085 0.9442
-5.7901 -2.6184 -0.1026 -0.3256 -0.9205 -0.2160
-6.2834 -0.4314 -1.3119 -0.2870 -0.8099 -0.5117
-6.1112 1.9343 -2.4485 -0.2143 -0.6030 -0.7684
6.2911 0.3250 1.3668 0.2844 0.8025 0.5246
0.8121 -0.0471 -14.2787 0.9423 -0.3329 -0.0365

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14001
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.000
_diffrn_reflns_theta_min         4.001
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -10.00   1.00    1.00    --  -42.16 -77.00-180.00   98
  2  ω   -116.00 -32.00   1.00    1.00    --  -42.16 -38.00  60.00   84
  3  ω    -92.00  -6.00   1.00    1.00    --  -42.16 125.00 -60.00   86
  4  ω     44.00 109.00   1.00    4.00    --  103.72 -94.00-180.00   65
  5  ω     31.00 113.00   1.00    4.00    --  103.72 -45.00-180.00   82
  6  ω     27.00 132.00   1.00    4.00    --  103.72 -30.00  60.00  105
  7  ω     50.00 118.00   1.00    4.00    --  103.72-125.00   0.00   68
  8  ω     30.00 136.00   1.00    4.00    --  103.72 -77.00   0.00  106
  9  ω     80.00 177.00   1.00    4.00    --  103.72  30.00  90.00   97
 10  ω    125.00 152.00   1.00    4.00    --  103.72 -15.00 -90.00   27
 11  ω     22.00 123.00   1.00    4.00    --  103.72 -15.00 -90.00  101
;
_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      0.0589946000
_diffrn_orient_matrix_UB_12      -0.0036592000
_diffrn_orient_matrix_UB_13      -0.0626233000
_diffrn_orient_matrix_UB_21      0.1163054000
_diffrn_orient_matrix_UB_22      0.0932085000
_diffrn_orient_matrix_UB_23      0.0296195000
_diffrn_orient_matrix_UB_31      0.0874098000
_diffrn_orient_matrix_UB_32      -0.1111060000
_diffrn_orient_matrix_UB_33      0.0078972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8272
_reflns_number_total             8804
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         8804
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.039
_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)+(0.0616P)²+2.1977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N14A-C31A \\sim N14B-C32B
 with sigma of 0.02
 N14A-C32A \\sim N14B-C31B
 with sigma of 0.02
 N11A-C24A \\sim N11B-C23B
 with sigma of 0.02
 N11A-C23A \\sim N11B-C24B
 with sigma of 0.02
 C28A-C29A \\sim C28B-C30B
 with sigma of 0.02
 C28A-C30A \\sim C28B-C29B
 with sigma of 0.02
 C31A-C29A \\sim C32B-C30B
 with sigma of 0.02
 C25A-C23A \\sim C26B-C24B
 with sigma of 0.02
 C25A-C27A \\sim C26B-C27B
 with sigma of 0.02
 C30A-C32A \\sim C29B-C31B
 with sigma of 0.02
 C24A-C26A \\sim C23B-C25B
 with sigma of 0.02
 C27A-C26A \\sim C27B-C25B
 with sigma of 0.02
 N14A-C29A \\sim N14B-C30B
 with sigma of 0.04
 N14A-C30A \\sim N14B-C29B
 with sigma of 0.04
 N11A-C25A \\sim N11B-C26B
 with sigma of 0.04
 N11A-C26A \\sim N11B-C25B
 with sigma of 0.04
 C28A-N13A \\sim C28B-N13B
 with sigma of 0.04
 C28A-C31A \\sim C28B-C32B
 with sigma of 0.04
 C28A-C27A \\sim C28B-C27B
 with sigma of 0.04
 C28A-C32A \\sim C28B-C31B
 with sigma of 0.04
 C28A-N12A \\sim C28B-N12B
 with sigma of 0.04
 N13A-C29A \\sim N13B-C30B
 with sigma of 0.04
 N13A-C25A \\sim N13B-C26B
 with sigma of 0.04
 N13A-C30A \\sim N13B-C29B
 with sigma of 0.04
 N13A-C27A \\sim N13B-C27B
 with sigma of 0.04
 N13A-C26A \\sim N13B-C25B
 with sigma of 0.04
 N13A-N12A \\sim N13B-N12B
 with sigma of 0.04
 C31A-C32A \\sim C32B-C31B
 with sigma of 0.04
 C29A-C30A \\sim C30B-C29B
 with sigma of 0.04
 C29A-N12A \\sim C30B-N12B
 with sigma of 0.04
 C25A-C26A \\sim C26B-C25B
 with sigma of 0.04
 C25A-N12A \\sim C26B-N12B
 with sigma of 0.04
 C30A-N12A \\sim C29B-N12B
 with sigma of 0.04
 C24A-C23A \\sim C23B-C24B
 with sigma of 0.04
 C24A-C27A \\sim C23B-C27B
 with sigma of 0.04
 C23A-C27A \\sim C24B-C27B
 with sigma of 0.04
 C27A-N12A \\sim C27B-N12B
 with sigma of 0.04
 C26A-N12A \\sim C25B-N12B
 with sigma of 0.04
 P1A-F2A \\sim P1A-F6A \\sim P1A-F5A \\sim P1A-F3A
 with sigma of 0.02
 P1A-F1A \\sim P1A-F4A
 with sigma of 0.02
 P1A-F6A \\sim P1B-F5B
 with sigma of 0.02
 P1A-F1A \\sim P1B-F1B
 with sigma of 0.02
 P1A-F3A \\sim P1B-F2B
 with sigma of 0.02
 P1A-F4A \\sim P1B-F4B
 with sigma of 0.02
 P1A-F2A \\sim P1B-F6B
 with sigma of 0.02
 P1A-F5A \\sim P1B-F3B
 with sigma of 0.02
 F6A-F1A \\sim F5B-F1B
 with sigma of 0.04
 F6A-F3A \\sim F5B-F2B
 with sigma of 0.04
 F6A-F4A \\sim F5B-F4B
 with sigma of 0.04
 F6A-F2A \\sim F5B-F6B
 with sigma of 0.04
 F6A-F5A \\sim F5B-F3B
 with sigma of 0.04
 F1A-F3A \\sim F1B-F2B
 with sigma of 0.04
 F1A-F4A \\sim F1B-F4B
 with sigma of 0.04
 F1A-F2A \\sim F1B-F6B
 with sigma of 0.04
 F1A-F5A \\sim F1B-F3B
 with sigma of 0.04
 F3A-F4A \\sim F2B-F4B
 with sigma of 0.04
 F3A-F2A \\sim F2B-F6B
 with sigma of 0.04
 F3A-F5A \\sim F2B-F3B
 with sigma of 0.04
 F4A-F2A \\sim F4B-F6B
 with sigma of 0.04
 F4A-F5A \\sim F4B-F3B
 with sigma of 0.04
 F2A-F5A \\sim F6B-F3B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(N12B) = Uanis(N13B) = Uanis(C27B) = Uanis(C28B) = Uanis(C26B) =
Uanis(C25B) = Uanis(C30B) = Uanis(C29B) = Uanis(C24B) = Uanis(C23B) =
Uanis(C32B) = Uanis(C31B) = Uanis(N11B) = Uanis(N14B) = Uanis(N13A) =
Uanis(N14A) = Uanis(C31A) = Uanis(C32A) = Uanis(C29A) = Uanis(C30A) =
Uanis(C28A) = Uanis(N12A) = Uanis(C27A) = Uanis(C25A) = Uanis(C26A) =
Uanis(C23A) = Uanis(C24A) = Uanis(N11A)
4. Others
 Sof(N12B)=Sof(C28B)=Sof(C30B)=Sof(H30B)=Sof(C32B)=Sof(H32B)=Sof(N14B)=
 Sof(C31B)=Sof(H31B)=Sof(C29B)=Sof(H29B)=Sof(N13B)=Sof(C27B)=Sof(C25B)=
 Sof(H25B)=Sof(C23B)=Sof(H23B)=Sof(N11B)=Sof(C24B)=Sof(H24B)=Sof(C26B)=
 Sof(H26B)=1-FVAR(1)
 Sof(C28A)=Sof(C30A)=Sof(H30A)=Sof(C32A)=Sof(H32A)=Sof(N14A)=Sof(C31A)=
 Sof(H31A)=Sof(C29A)=Sof(H29A)=Sof(N13A)=Sof(C27A)=Sof(C25A)=Sof(H25A)=
 Sof(C23A)=Sof(H23A)=Sof(N11A)=Sof(C24A)=Sof(H24A)=Sof(C26A)=Sof(H26A)=
 Sof(N12A)=FVAR(1)
 Sof(F3B)=Sof(P1B)=Sof(F4B)=Sof(F2B)=Sof(F5B)=Sof(F1B)=Sof(F6B)=1-FVAR(2)
 Sof(P1A)=Sof(F6A)=Sof(F1A)=Sof(F3A)=Sof(F4A)=Sof(F2A)=Sof(F5A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N1(H1), N10(H10), N6(H6), C7(H7), C5(H5A), C18(H18), C13(H13),
 C6(H6A), C16(H16), C17(H17), C39(H39), C40(H40), C35(H35), C42(H42), C10(H10A),
  C12(H12), C21(H21), C41(H41), C2(H2), C34(H34), C11(H11), C33(H33), C36(H36),
 C22(H22), C1(H1A), C30A(H30A), C32A(H32A), C31A(H31A), C29A(H29A), C25A(H25A),
 C23A(H23A), C24A(H24A), C26A(H26A), C30B(H30B), C32B(H32B), C31B(H31B),
 C29B(H29B), C25B(H25B), C23B(H23B), C24B(H24B), C26B(H26B)
5.b Fitted hexagon refined as free rotating group:
 C28A(C30A,C32A,N14A,C31A,C29A), C27A(C25A,C23A,N11A,C24A,C26A), C28B(C30B,
 C32B,N14B,C31B,C29B), C27B(C25B,C23B,N11B,C24B,C26B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26616(3) 0.49645(3) 0.25811(2) 0.01963(10) Uani 1 1 d . . . . .
P1A P 0.7696(8) 0.0612(7) 0.3776(4) 0.0315(12) Uani 0.577(10) 1 d D . P A 1
P2 P 0.28245(8) 0.82128(7) 0.05657(4) 0.04011(18) Uani 1 1 d . . . . .
N8 N 0.34566(19) 0.39591(18) 0.18835(8) 0.0221(4) Uani 1 1 d . . . . .
N9 N 0.4143(2) 0.61234(18) 0.24363(8) 0.0234(4) Uani 1 1 d . . . . .
N4 N 0.3760(2) 0.44256(18) 0.32237(9) 0.0242(4) Uani 1 1 d . . . . .
N3 N 0.19529(19) 0.59992(17) 0.32914(8) 0.0216(4) Uani 1 1 d . . . . .
N7 N 0.1476(2) 0.34021(18) 0.24562(9) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.1282(2) 0.58883(18) 0.22107(9) 0.0243(4) Uani 1 1 d . . . . .
N17 N 0.7044(2) 0.7423(2) 0.47658(10) 0.0313(5) Uani 1 1 d . . . . .
N5 N 0.4713(2) 0.35827(19) 0.32684(9) 0.0280(4) Uani 1 1 d . . . . .
H5 H 0.5079 0.3120 0.2964 0.034 Uiso 1 1 calc R U . . .
F11 F 0.4028(2) 0.91517(18) 0.04560(10) 0.0583(5) Uani 1 1 d . . . . .
C3 C 0.0641(2) 0.6778(2) 0.25986(11) 0.0250(5) Uani 1 1 d . . . . .
N1 N 0.0811(2) 0.5951(2) 0.16563(9) 0.0296(4) Uani 1 1 d . . . . .
H1 H 0.1054 0.5473 0.1327 0.036 Uiso 1 1 calc R U . . .
F8 F 0.1624(2) 0.72720(19) 0.06696(10) 0.0571(5) Uani 1 1 d . . . . .
C4 C 0.1014(2) 0.6852(2) 0.32335(10) 0.0235(5) Uani 1 1 d . . . . .
N10 N 0.4683(2) 0.72621(19) 0.27043(9) 0.0274(4) Uani 1 1 d . . . . .
H10 H 0.4357 0.7745 0.3013 0.033 Uiso 1 1 calc R U . . .
F9 F 0.2653(3) 0.7660(3) -0.01322(10) 0.0935(10) Uani 1 1 d . . . . .
N18 N 0.8742(2) 0.4545(2) 0.35033(10) 0.0345(5) Uani 1 1 d . . . . .
N15 N 0.6480(2) 1.0924(2) 0.64554(11) 0.0358(5) Uani 1 1 d . . . . .
C8 C 0.2448(2) 0.5910(2) 0.38467(10) 0.0235(5) Uani 1 1 d . . . . .
C9 C 0.3465(2) 0.4949(2) 0.37964(10) 0.0250(5) Uani 1 1 d . . . . .
N16 N 0.7764(2) 0.7754(2) 0.52420(10) 0.0343(5) Uani 1 1 d . . . . .
F7 F 0.1755(2) 0.9252(2) 0.05175(15) 0.0818(8) Uani 1 1 d . . . . .
C20 C 0.4945(2) 0.5687(2) 0.19730(10) 0.0260(5) Uani 1 1 d . . . . .
N6 N 0.0454(2) 0.2917(2) 0.27315(9) 0.0274(4) Uani 1 1 d . . . . .
H6 H 0.0032 0.3332 0.3032 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4535(2) 0.4430(2) 0.16320(10) 0.0247(5) Uani 1 1 d . . . . .
F6A F 0.7095(18) 0.1456(14) 0.4364(5) 0.055(4) Uani 0.577(10) 1 d D . P A 1
C14 C 0.1845(2) 0.2451(2) 0.20133(10) 0.0251(5) Uani 1 1 d . . . . .
C15 C 0.2959(2) 0.2776(2) 0.16578(10) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.2006(3) 0.6690(2) 0.43656(11) 0.0276(5) Uani 1 1 d . . . . .
H7 H 0.2353 0.6629 0.4746 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0529(3) 0.7651(2) 0.37378(11) 0.0279(5) Uani 1 1 d . . . . .
H5A H -0.0121 0.8233 0.3695 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5118(3) 0.3726(2) 0.11273(11) 0.0294(5) Uani 1 1 d . . . . .
H18 H 0.5851 0.4056 0.0952 0.035 Uiso 1 1 calc R U . . .
C38 C 0.7598(2) 0.6390(2) 0.43547(11) 0.0288(5) Uani 1 1 d . . . . .
C13 C 0.1057(3) 0.1351(2) 0.20122(11) 0.0315(5) Uani 1 1 d . . . . .
H13 H 0.1114 0.0566 0.1757 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1037(3) 0.7564(2) 0.43064(11) 0.0291(5) Uani 1 1 d . . . . .
H6A H 0.0727 0.8092 0.4649 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3507(3) 0.2029(2) 0.11557(10) 0.0274(5) Uani 1 1 d . . . . .
H16 H 0.3155 0.1216 0.1002 0.033 Uiso 1 1 calc R U . . .
C37 C 0.7275(3) 0.8836(2) 0.56423(12) 0.0313(5) Uani 1 1 d . . . . .
C17 C 0.4587(3) 0.2518(2) 0.08883(11) 0.0296(5) Uani 1 1 d . . . . .
H17 H 0.4960 0.2037 0.0547 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7305(3) 0.6305(2) 0.37454(12) 0.0333(6) Uani 1 1 d . . . . .
H39 H 0.6711 0.6849 0.3613 0.040 Uiso 1 1 calc R U . . .
F12 F 0.2983(3) 0.8826(3) 0.12724(11) 0.0867(8) Uani 1 1 d . . . . .
C40 C 0.8403(3) 0.5502(2) 0.45384(12) 0.0326(5) Uani 1 1 d . . . . .
H40 H 0.8576 0.5517 0.4947 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6514(3) 0.9724(2) 0.54406(12) 0.0332(6) Uani 1 1 d . . . . .
H35 H 0.6266 0.9635 0.5033 0.040 Uiso 1 1 calc R U . . .
C42 C 0.8940(3) 0.4597(3) 0.40962(13) 0.0357(6) Uani 1 1 d . . . . .
H42 H 0.9467 0.3990 0.4217 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4232(3) 0.4426(2) 0.42043(11) 0.0295(5) Uani 1 1 d . . . . .
H10A H 0.4218 0.4619 0.4625 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0180(3) 0.1696(2) 0.24749(12) 0.0325(5) Uani 1 1 d . . . . .
H12 H -0.0486 0.1176 0.2591 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6002(3) 0.6558(3) 0.19511(12) 0.0335(6) Uani 1 1 d . . . . .
H21 H 0.6695 0.6488 0.1677 0.040 Uiso 1 1 calc R U . . .
C41 C 0.7927(3) 0.5381(3) 0.33371(12) 0.0355(6) Uani 1 1 d . . . . .
H41 H 0.7767 0.5343 0.2926 0.043 Uiso 1 1 calc R U . . .
C2 C -0.0235(3) 0.7421(3) 0.22808(12) 0.0342(6) Uani 1 1 d . . . . .
H2 H -0.0788 0.8079 0.2438 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7235(3) 1.0069(3) 0.66370(13) 0.0403(6) Uani 1 1 d . . . . .
H34 H 0.7487 1.0192 0.7046 0.048 Uiso 1 1 calc R U . . .
F1A F 0.8091(9) 0.1862(4) 0.3571(3) 0.081(3) Uani 0.577(10) 1 d D . P A 1
C11 C 0.5015(3) 0.3558(2) 0.38487(12) 0.0318(5) Uani 1 1 d . . . . .
H11 H 0.5642 0.3047 0.3986 0.038 Uiso 1 1 calc R U . . .
F10 F 0.3915(2) 0.7223(2) 0.06372(19) 0.1090(12) Uani 1 1 d . . . . .
C33 C 0.6134(3) 1.0748(3) 0.58660(13) 0.0353(6) Uani 1 1 d . . . . .
H33 H 0.5612 1.1347 0.5736 0.042 Uiso 1 1 calc R U . . .
C36 C 0.7669(3) 0.9003(3) 0.62513(13) 0.0405(6) Uani 1 1 d . . . . .
H36 H 0.8200 0.8424 0.6393 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5798(3) 0.7545(3) 0.24248(12) 0.0338(6) Uani 1 1 d . . . . .
H22 H 0.6339 0.8281 0.2533 0.041 Uiso 1 1 calc R U . . .
C1 C -0.0097(3) 0.6861(3) 0.16828(12) 0.0381(6) Uani 1 1 d . . . . .
H1A H -0.0552 0.7074 0.1353 0.046 Uiso 1 1 calc R U . . .
C28A C 0.6708(17) 1.0066(11) 0.1430(7) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
C30A C 0.7522(15) 1.1133(14) 0.1423(7) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
H30A H 0.8214 1.1096 0.1150 0.045 Uiso 0.118(3) 1 calc R U P B 1
C32A C 0.7301(16) 1.2257(11) 0.1825(7) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
H32A H 0.7846 1.2971 0.1821 0.045 Uiso 0.118(3) 1 calc R U P B 1
N14A N 0.6267(18) 1.2313(11) 0.2234(7) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
C31A C 0.5453(15) 1.1246(14) 0.2240(7) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
H31A H 0.4761 1.1284 0.2514 0.045 Uiso 0.118(3) 1 calc R U P B 1
C29A C 0.5674(16) 1.0122(11) 0.1839(7) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
H29A H 0.5129 0.9408 0.1843 0.045 Uiso 0.118(3) 1 calc R U P B 1
F3A F 0.8349(15) -0.0194(11) 0.3189(5) 0.059(3) Uani 0.577(10) 1 d D . P A 1
N13A N 0.703(2) 0.8906(16) 0.1044(8) 0.0375(2) Uani 0.118(3) 1 d D . P B 1
F4A F 0.7277(8) -0.0642(4) 0.3965(3) 0.076(3) Uani 0.577(10) 1 d D . P A 1
F2A F 0.6292(5) 0.0571(6) 0.3427(2) 0.0671(15) Uani 0.577(10) 1 d D . P A 1
C27A C 0.8140(17) 0.7874(11) 0.0260(7) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
C25A C 0.7258(16) 0.6843(14) 0.0251(7) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
H25A H 0.6577 0.6894 0.0530 0.045 Uiso 0.118(3) 1 calc R U P B 1
C23A C 0.7396(17) 0.5735(12) -0.0175(8) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
H23A H 0.6806 0.5045 -0.0181 0.045 Uiso 0.118(3) 1 calc R U P B 1
N11A N 0.8415(19) 0.5658(12) -0.0592(7) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
C24A C 0.9296(16) 0.6690(14) -0.0583(7) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
H24A H 0.9978 0.6638 -0.0862 0.045 Uiso 0.118(3) 1 calc R U P B 1
C26A C 0.9158(16) 0.7797(11) -0.0157(7) 0.0375(2) Uani 0.118(3) 1 d DG . P B 1
H26A H 0.9748 0.8487 -0.0151 0.045 Uiso 0.118(3) 1 calc R U P B 1
F5A F 0.9097(5) 0.0649(9) 0.4133(3) 0.105(3) Uani 0.577(10) 1 d D . P A 1
N12A N 0.7923(19) 0.9044(16) 0.0660(8) 0.0375(2) Uani 0.118(3) 1 d D . P B 1
N12B N 0.7288(3) 0.8453(3) 0.08629(12) 0.0375(2) Uani 0.882(3) 1 d D . P B 2
C28B C 0.7012(2) 1.03997(18) 0.13691(9) 0.0375(2) Uani 0.882(3) 1 d DG . P B 2
C30B C 0.75733(19) 1.1620(2) 0.15260(9) 0.0375(2) Uani 0.882(3) 1 d DG . P B 2
H30B H 0.8308 1.1856 0.1319 0.045 Uiso 0.882(3) 1 calc R U P B 2
C32B C 0.7037(2) 1.24874(14) 0.19920(10) 0.0375(2) Uani 0.882(3) 1 d DG . P B 2
H32B H 0.7413 1.3304 0.2097 0.045 Uiso 0.882(3) 1 calc R U P B 2
N14B N 0.5939(2) 1.21350(17) 0.23011(9) 0.0375(2) Uani 0.882(3) 1 d DG . P B 2
C31B C 0.5377(2) 1.09149(19) 0.21442(9) 0.0375(2) Uani 0.882(3) 1 d DG . P B 2
H31B H 0.4643 1.0679 0.2351 0.045 Uiso 0.882(3) 1 calc R U P B 2
C29B C 0.5914(2) 1.00473(14) 0.16782(10) 0.0375(2) Uani 0.882(3) 1 d DG . P B 2
H29B H 0.5538 0.9231 0.1573 0.045 Uiso 0.882(3) 1 calc R U P B 2
N13B N 0.7593(3) 0.9570(3) 0.08742(12) 0.0375(2) Uani 0.882(3) 1 d D . P B 2
C27B C 0.7790(2) 0.76002(18) 0.03575(9) 0.0375(2) Uani 0.882(3) 1 d DG . P B 2
C25B C 0.7120(2) 0.6425(2) 0.02060(10) 0.0375(2) Uani 0.882(3) 1 d DG . P B 2
H25B H 0.6399 0.6234 0.0433 0.045 Uiso 0.882(3) 1 calc R U P B 2
C23B C 0.7526(2) 0.55340(15) -0.02841(11) 0.0375(2) Uani 0.882(3) 1 d DG . P B
2
H23B H 0.7077 0.4747 -0.0385 0.045 Uiso 0.882(3) 1 calc R U P B 2
N11B N 0.8603(3) 0.58190(18) -0.06228(10) 0.0375(2) Uani 0.882(3) 1 d DG . P B
2
C24B C 0.9274(2) 0.6995(2) -0.04714(10) 0.0375(2) Uani 0.882(3) 1 d DG . P B 2
H24B H 0.9994 0.7185 -0.0698 0.045 Uiso 0.882(3) 1 calc R U P B 2
C26B C 0.8867(2) 0.78853(15) 0.00188(10) 0.0375(2) Uani 0.882(3) 1 d DG . P B 2
H26B H 0.9316 0.8672 0.0120 0.045 Uiso 0.882(3) 1 calc R U P B 2
F3B F 0.866(2) -0.0167(17) 0.3281(7) 0.058(5) Uani 0.423(10) 1 d D . P A 2
P1B P 0.7853(10) 0.0638(8) 0.3821(5) 0.0244(12) Uani 0.423(10) 1 d D . P A 2
F4B F 0.8510(13) -0.0078(9) 0.4284(3) 0.090(4) Uani 0.423(10) 1 d D . P A 2
F2B F 0.6687(11) -0.0373(12) 0.3707(7) 0.154(8) Uani 0.423(10) 1 d D . P A 2
F5B F 0.9064(9) 0.1626(8) 0.3950(6) 0.118(4) Uani 0.423(10) 1 d D . P A 2
F1B F 0.7246(15) 0.1375(13) 0.3367(3) 0.132(7) Uani 0.423(10) 1 d D . P A 2
F6B F 0.698(2) 0.1398(17) 0.4348(7) 0.046(4) Uani 0.423(10) 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 N8 1.9264(18) . ?
Fe1 N9 1.974(2) . ?
Fe1 N4 1.977(2) . ?
Fe1 N3 1.9239(18) . ?
Fe1 N7 1.992(2) . ?
Fe1 N2 1.977(2) . ?
P1A F6A 1.593(8) . ?
P1A F1A 1.564(7) . ?
P1A F3A 1.595(8) . ?
P1A F4A 1.557(7) . ?
P1A F2A 1.562(7) . ?
P1A F5A 1.568(7) . ?
P2 F11 1.5955(19) . ?
P2 F8 1.5907(19) . ?
P2 F9 1.569(2) . ?
P2 F7 1.585(2) . ?
P2 F12 1.599(2) . ?
P2 F10 1.571(2) . ?
N8 C19 1.354(3) . ?
N8 C15 1.350(3) . ?
N9 N10 1.343(3) . ?
N9 C20 1.347(3) . ?
N4 N5 1.346(3) . ?
N4 C9 1.347(3) . ?
N3 C4 1.351(3) . ?
N3 C8 1.355(3) . ?
N7 N6 1.348(3) . ?
N7 C14 1.349(3) . ?
N2 C3 1.350(3) . ?
N2 N1 1.338(3) . ?
N17 N16 1.250(3) . ?
N17 C38 1.435(3) . ?
N5 H5 0.8600 . ?
N5 C11 1.342(3) . ?
C3 C4 1.455(3) . ?
C3 C2 1.397(4) . ?
N1 H1 0.8600 . ?
N1 C1 1.346(3) . ?
C4 C5 1.390(3) . ?
N10 H10 0.8600 . ?
N10 C22 1.341(3) . ?
N18 C42 1.337(4) . ?
N18 C41 1.332(4) . ?
N15 C34 1.329(4) . ?
N15 C33 1.337(4) . ?
C8 C9 1.458(3) . ?
C8 C7 1.388(3) . ?
C9 C10 1.394(4) . ?
N16 C37 1.434(3) . ?
C20 C19 1.459(3) . ?
C20 C21 1.392(4) . ?
N6 H6 0.8600 . ?
N6 C12 1.348(3) . ?
C19 C18 1.387(3) . ?
C14 C15 1.456(3) . ?
C14 C13 1.403(4) . ?
C15 C16 1.386(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.387(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.388(4) . ?
C38 C39 1.381(4) . ?
C38 C40 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.376(4) . ?
C6 H6A 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.384(4) . ?
C37 C35 1.380(4) . ?
C37 C36 1.391(4) . ?
C17 H17 0.9300 . ?
C39 H39 0.9300 . ?
C39 C41 1.388(4) . ?
C40 H40 0.9300 . ?
C40 C42 1.381(4) . ?
C35 H35 0.9300 . ?
C35 C33 1.382(4) . ?
C42 H42 0.9300 . ?
C10 H10A 0.9300 . ?
C10 C11 1.378(4) . ?
C12 H12 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.374(4) . ?
C41 H41 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.375(4) . ?
C34 H34 0.9300 . ?
C34 C36 1.385(4) . ?
C11 H11 0.9300 . ?
C33 H33 0.9300 . ?
C36 H36 0.9300 . ?
C22 H22 0.9300 . ?
C1 H1A 0.9300 . ?
C28A C30A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A N13A 1.427(16) . ?
C30A H30A 0.9300 . ?
C30A C32A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A N14A 1.3900 . ?
N14A C31A 1.3900 . ?
C31A H31A 0.9300 . ?
C31A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
N13A N12A 1.28(2) . ?
C27A C25A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A N12A 1.426(15) . ?
C25A H25A 0.9300 . ?
C25A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A N11A 1.3900 . ?
N11A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
N12B N13B 1.235(4) . ?
N12B C27B 1.426(3) . ?
C28B C30B 1.3900 . ?
C28B C29B 1.3900 . ?
C28B N13B 1.431(3) . ?
C30B H30B 0.9300 . ?
C30B C32B 1.3900 . ?
C32B H32B 0.9300 . ?
C32B N14B 1.3900 . ?
N14B C31B 1.3900 . ?
C31B H31B 0.9300 . ?
C31B C29B 1.3900 . ?
C29B H29B 0.9300 . ?
C27B C25B 1.3900 . ?
C27B C26B 1.3900 . ?
C25B H25B 0.9300 . ?
C25B C23B 1.3900 . ?
C23B H23B 0.9300 . ?
C23B N11B 1.3900 . ?
N11B C24B 1.3900 . ?
C24B H24B 0.9300 . ?
C24B C26B 1.3900 . ?
C26B H26B 0.9300 . ?
F3B P1B 1.597(10) . ?
P1B F4B 1.562(9) . ?
P1B F2B 1.539(9) . ?
P1B F5B 1.555(9) . ?
P1B F1B 1.543(8) . ?
P1B F6B 1.595(10) . ?

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
N8 Fe1 N9 79.10(8) . . ?
N8 Fe1 N4 99.05(8) . . ?
N8 Fe1 N7 79.21(8) . . ?
N8 Fe1 N2 102.40(8) . . ?
N9 Fe1 N4 91.97(8) . . ?
N9 Fe1 N7 158.31(8) . . ?
N9 Fe1 N2 91.69(8) . . ?
N4 Fe1 N7 91.36(8) . . ?
N3 Fe1 N8 177.29(8) . . ?
N3 Fe1 N9 98.72(8) . . ?
N3 Fe1 N4 79.35(8) . . ?
N3 Fe1 N7 102.96(8) . . ?
N3 Fe1 N2 79.21(8) . . ?
N2 Fe1 N4 158.55(8) . . ?
N2 Fe1 N7 92.99(8) . . ?
F6A P1A F3A 177.7(9) . . ?
F1A P1A F6A 87.6(7) . . ?
F1A P1A F3A 90.7(6) . . ?
F1A P1A F5A 91.4(6) . . ?
F4A P1A F6A 93.1(7) . . ?
F4A P1A F1A 178.5(7) . . ?
F4A P1A F3A 88.7(7) . . ?
F4A P1A F2A 89.5(5) . . ?
F4A P1A F5A 90.0(5) . . ?
F2A P1A F6A 90.6(7) . . ?
F2A P1A F1A 89.2(5) . . ?
F2A P1A F3A 90.9(7) . . ?
F2A P1A F5A 179.2(7) . . ?
F5A P1A F6A 88.9(8) . . ?
F5A P1A F3A 89.7(7) . . ?
F11 P2 F12 88.35(12) . . ?
F8 P2 F11 179.56(13) . . ?
F8 P2 F12 92.09(13) . . ?
F9 P2 F11 90.68(12) . . ?
F9 P2 F8 88.88(12) . . ?
F9 P2 F7 90.95(18) . . ?
F9 P2 F12 177.83(19) . . ?
F9 P2 F10 91.2(2) . . ?
F7 P2 F11 89.90(12) . . ?
F7 P2 F8 90.13(12) . . ?
F7 P2 F12 87.11(17) . . ?
F10 P2 F11 88.89(13) . . ?
F10 P2 F8 91.09(13) . . ?
F10 P2 F7 177.55(17) . . ?
F10 P2 F12 90.7(2) . . ?
C19 N8 Fe1 119.85(15) . . ?
C15 N8 Fe1 119.84(16) . . ?
C15 N8 C19 120.29(19) . . ?
N10 N9 Fe1 137.48(16) . . ?
N10 N9 C20 105.91(19) . . ?
C20 N9 Fe1 116.41(16) . . ?
N5 N4 Fe1 138.16(15) . . ?
N5 N4 C9 105.76(19) . . ?
C9 N4 Fe1 115.89(16) . . ?
C4 N3 Fe1 119.89(15) . . ?
C4 N3 C8 120.35(19) . . ?
C8 N3 Fe1 119.68(15) . . ?
N6 N7 Fe1 138.69(15) . . ?
N6 N7 C14 105.52(19) . . ?
C14 N7 Fe1 115.24(16) . . ?
C3 N2 Fe1 115.74(16) . . ?
N1 N2 Fe1 138.11(15) . . ?
N1 N2 C3 106.03(19) . . ?
N16 N17 C38 112.2(2) . . ?
N4 N5 H5 124.4 . . ?
C11 N5 N4 111.2(2) . . ?
C11 N5 H5 124.4 . . ?
N2 C3 C4 114.4(2) . . ?
N2 C3 C2 110.3(2) . . ?
C2 C3 C4 135.2(2) . . ?
N2 N1 H1 124.5 . . ?
N2 N1 C1 110.9(2) . . ?
C1 N1 H1 124.5 . . ?
N3 C4 C3 110.53(19) . . ?
N3 C4 C5 121.2(2) . . ?
C5 C4 C3 128.3(2) . . ?
N9 N10 H10 124.6 . . ?
C22 N10 N9 110.9(2) . . ?
C22 N10 H10 124.6 . . ?
C41 N18 C42 117.5(2) . . ?
C34 N15 C33 117.9(2) . . ?
N3 C8 C9 110.58(19) . . ?
N3 C8 C7 120.9(2) . . ?
C7 C8 C9 128.5(2) . . ?
N4 C9 C8 114.3(2) . . ?
N4 C9 C10 110.4(2) . . ?
C10 C9 C8 135.3(2) . . ?
N17 N16 C37 113.0(2) . . ?
N9 C20 C19 114.0(2) . . ?
N9 C20 C21 110.3(2) . . ?
C21 C20 C19 135.6(2) . . ?
N7 N6 H6 124.4 . . ?
N7 N6 C12 111.2(2) . . ?
C12 N6 H6 124.4 . . ?
N8 C19 C20 110.5(2) . . ?
N8 C19 C18 120.8(2) . . ?
C18 C19 C20 128.6(2) . . ?
N7 C14 C15 114.6(2) . . ?
N7 C14 C13 110.7(2) . . ?
C13 C14 C15 134.7(2) . . ?
N8 C15 C14 110.83(19) . . ?
N8 C15 C16 121.3(2) . . ?
C16 C15 C14 127.9(2) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.8(2) . . ?
C6 C7 H7 120.6 . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 H5A 120.7 . . ?
C19 C18 H18 120.6 . . ?
C19 C18 C17 118.8(2) . . ?
C17 C18 H18 120.6 . . ?
C39 C38 N17 116.9(2) . . ?
C39 C38 C40 119.6(2) . . ?
C40 C38 N17 123.6(2) . . ?
C14 C13 H13 127.8 . . ?
C12 C13 C14 104.4(2) . . ?
C12 C13 H13 127.8 . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6A 119.9 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(2) . . ?
C17 C16 H16 120.7 . . ?
C35 C37 N16 122.7(2) . . ?
C35 C37 C36 120.3(2) . . ?
C36 C37 N16 116.9(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C38 C39 H39 121.1 . . ?
C38 C39 C41 117.8(3) . . ?
C41 C39 H39 121.1 . . ?
C38 C40 H40 121.0 . . ?
C42 C40 C38 117.9(3) . . ?
C42 C40 H40 121.0 . . ?
C37 C35 H35 121.2 . . ?
C37 C35 C33 117.6(3) . . ?
C33 C35 H35 121.2 . . ?
N18 C42 C40 123.5(3) . . ?
N18 C42 H42 118.3 . . ?
C40 C42 H42 118.3 . . ?
C9 C10 H10A 127.5 . . ?
C11 C10 C9 104.9(2) . . ?
C11 C10 H10A 127.5 . . ?
N6 C12 C13 108.2(2) . . ?
N6 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
C20 C21 H21 127.6 . . ?
C22 C21 C20 104.8(2) . . ?
C22 C21 H21 127.6 . . ?
N18 C41 C39 123.5(3) . . ?
N18 C41 H41 118.3 . . ?
C39 C41 H41 118.3 . . ?
C3 C2 H2 127.8 . . ?
C1 C2 C3 104.4(2) . . ?
C1 C2 H2 127.8 . . ?
N15 C34 H34 118.2 . . ?
N15 C34 C36 123.7(3) . . ?
C36 C34 H34 118.2 . . ?
N5 C11 C10 107.7(2) . . ?
N5 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
N15 C33 C35 123.4(3) . . ?
N15 C33 H33 118.3 . . ?
C35 C33 H33 118.3 . . ?
C37 C36 H36 121.4 . . ?
C34 C36 C37 117.1(3) . . ?
C34 C36 H36 121.4 . . ?
N10 C22 C21 108.1(2) . . ?
N10 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
N1 C1 C2 108.3(2) . . ?
N1 C1 H1A 125.9 . . ?
C2 C1 H1A 125.9 . . ?
C30A C28A C29A 120.0 . . ?
C30A C28A N13A 118.5(12) . . ?
C29A C28A N13A 121.3(12) . . ?
C28A C30A H30A 120.0 . . ?
C32A C30A C28A 120.0 . . ?
C32A C30A H30A 120.0 . . ?
C30A C32A H32A 120.0 . . ?
N14A C32A C30A 120.0 . . ?
N14A C32A H32A 120.0 . . ?
C32A N14A C31A 120.0 . . ?
N14A C31A H31A 120.0 . . ?
N14A C31A C29A 120.0 . . ?
C29A C31A H31A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C31A C29A C28A 120.0 . . ?
C31A C29A H29A 120.0 . . ?
N12A N13A C28A 113.0(16) . . ?
C25A C27A C26A 120.0 . . ?
C25A C27A N12A 119.9(11) . . ?
C26A C27A N12A 119.8(11) . . ?
C27A C25A H25A 120.0 . . ?
C27A C25A C23A 120.0 . . ?
C23A C25A H25A 120.0 . . ?
C25A C23A H23A 120.0 . . ?
C25A C23A N11A 120.0 . . ?
N11A C23A H23A 120.0 . . ?
C24A N11A C23A 120.0 . . ?
N11A C24A H24A 120.0 . . ?
C26A C24A N11A 120.0 . . ?
C26A C24A H24A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C24A C26A C27A 120.0 . . ?
C24A C26A H26A 120.0 . . ?
N13A N12A C27A 110.8(16) . . ?
N13B N12B C27B 113.9(3) . . ?
C30B C28B C29B 120.0 . . ?
C30B C28B N13B 116.82(19) . . ?
C29B C28B N13B 123.15(19) . . ?
C28B C30B H30B 120.0 . . ?
C32B C30B C28B 120.0 . . ?
C32B C30B H30B 120.0 . . ?
C30B C32B H32B 120.0 . . ?
N14B C32B C30B 120.0 . . ?
N14B C32B H32B 120.0 . . ?
C32B N14B C31B 120.0 . . ?
N14B C31B H31B 120.0 . . ?
C29B C31B N14B 120.0 . . ?
C29B C31B H31B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C31B C29B C28B 120.0 . . ?
C31B C29B H29B 120.0 . . ?
N12B N13B C28B 112.2(3) . . ?
C25B C27B N12B 115.78(19) . . ?
C25B C27B C26B 120.0 . . ?
C26B C27B N12B 124.21(19) . . ?
C27B C25B H25B 120.0 . . ?
C27B C25B C23B 120.0 . . ?
C23B C25B H25B 120.0 . . ?
C25B C23B H23B 120.0 . . ?
N11B C23B C25B 120.0 . . ?
N11B C23B H23B 120.0 . . ?
C23B N11B C24B 120.0 . . ?
N11B C24B H24B 120.0 . . ?
C26B C24B N11B 120.0 . . ?
C26B C24B H24B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C24B C26B C27B 120.0 . . ?
C24B C26B H26B 120.0 . . ?
F4B P1B F3B 91.3(8) . . ?
F4B P1B F6B 89.4(9) . . ?
F2B P1B F3B 90.0(9) . . ?
F2B P1B F4B 88.1(8) . . ?
F2B P1B F5B 177.7(11) . . ?
F2B P1B F1B 93.8(10) . . ?
F2B P1B F6B 87.1(10) . . ?
F5B P1B F3B 89.5(9) . . ?
F5B P1B F4B 89.7(8) . . ?
F5B P1B F6B 93.4(10) . . ?
F1B P1B F3B 88.5(8) . . ?
F1B P1B F4B 178.1(10) . . ?
F1B P1B F5B 88.4(8) . . ?
F1B P1B F6B 90.8(9) . . ?
F6B P1B F3B 177.0(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 C19 C20 1.8(3) . . . . ?
Fe1 N8 C19 C18 -179.58(18) . . . . ?
Fe1 N8 C15 C14 -0.7(3) . . . . ?
Fe1 N8 C15 C16 179.88(17) . . . . ?
Fe1 N9 N10 C22 174.04(19) . . . . ?
Fe1 N9 C20 C19 2.8(3) . . . . ?
Fe1 N9 C20 C21 -175.50(17) . . . . ?
Fe1 N4 N5 C11 -174.1(2) . . . . ?
Fe1 N4 C9 C8 -4.7(3) . . . . ?
Fe1 N4 C9 C10 175.53(16) . . . . ?
Fe1 N3 C4 C3 3.0(3) . . . . ?
Fe1 N3 C4 C5 -177.05(17) . . . . ?
Fe1 N3 C8 C9 -2.0(3) . . . . ?
Fe1 N3 C8 C7 176.66(17) . . . . ?
Fe1 N7 N6 C12 -170.4(2) . . . . ?
Fe1 N7 C14 C15 -6.4(3) . . . . ?
Fe1 N7 C14 C13 172.58(17) . . . . ?
Fe1 N2 C3 C4 -3.8(3) . . . . ?
Fe1 N2 C3 C2 175.90(18) . . . . ?
Fe1 N2 N1 C1 -174.9(2) . . . . ?
N8 C19 C18 C17 -0.9(4) . . . . ?
N8 C15 C16 C17 0.3(4) . . . . ?
N9 N10 C22 C21 0.3(3) . . . . ?
N9 C20 C19 N8 -2.9(3) . . . . ?
N9 C20 C19 C18 178.6(2) . . . . ?
N9 C20 C21 C22 -0.1(3) . . . . ?
N4 N5 C11 C10 -0.2(3) . . . . ?
N4 C9 C10 C11 0.3(3) . . . . ?
N3 C4 C5 C6 0.4(4) . . . . ?
N3 C8 C9 N4 4.2(3) . . . . ?
N3 C8 C9 C10 -176.1(3) . . . . ?
N3 C8 C7 C6 0.4(3) . . . . ?
N7 N6 C12 C13 0.3(3) . . . . ?
N7 C14 C15 N8 4.6(3) . . . . ?
N7 C14 C15 C16 -176.0(2) . . . . ?
N7 C14 C13 C12 0.7(3) . . . . ?
N2 C3 C4 N3 0.6(3) . . . . ?
N2 C3 C4 C5 -179.3(2) . . . . ?
N2 C3 C2 C1 0.7(3) . . . . ?
N2 N1 C1 C2 -0.3(3) . . . . ?
N17 N16 C37 C35 -26.4(4) . . . . ?
N17 N16 C37 C36 157.3(3) . . . . ?
N17 C38 C39 C41 174.5(2) . . . . ?
N17 C38 C40 C42 -176.3(2) . . . . ?
N5 N4 C9 C8 179.43(19) . . . . ?
N5 N4 C9 C10 -0.4(3) . . . . ?
C3 N2 N1 C1 0.7(3) . . . . ?
C3 C4 C5 C6 -179.6(2) . . . . ?
C3 C2 C1 N1 -0.2(3) . . . . ?
N1 N2 C3 C4 179.5(2) . . . . ?
N1 N2 C3 C2 -0.8(3) . . . . ?
C4 N3 C8 C9 -178.8(2) . . . . ?
C4 N3 C8 C7 -0.1(3) . . . . ?
C4 C3 C2 C1 -179.8(3) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
N10 N9 C20 C19 178.6(2) . . . . ?
N10 N9 C20 C21 0.3(3) . . . . ?
N15 C34 C36 C37 -0.2(5) . . . . ?
C8 N3 C4 C3 179.8(2) . . . . ?
C8 N3 C4 C5 -0.3(3) . . . . ?
C8 C9 C10 C11 -179.5(3) . . . . ?
C8 C7 C6 C5 -0.2(4) . . . . ?
C9 N4 N5 C11 0.3(3) . . . . ?
C9 C8 C7 C6 178.7(2) . . . . ?
C9 C10 C11 N5 0.0(3) . . . . ?
N16 N17 C38 C39 -151.6(2) . . . . ?
N16 N17 C38 C40 28.0(3) . . . . ?
N16 C37 C35 C33 -178.0(2) . . . . ?
N16 C37 C36 C34 178.0(3) . . . . ?
C20 N9 N10 C22 -0.4(3) . . . . ?
C20 C19 C18 C17 177.5(2) . . . . ?
C20 C21 C22 N10 -0.1(3) . . . . ?
N6 N7 C14 C15 -179.53(19) . . . . ?
N6 N7 C14 C13 -0.5(3) . . . . ?
C19 N8 C15 C14 177.5(2) . . . . ?
C19 N8 C15 C16 -2.0(3) . . . . ?
C19 C20 C21 C22 -177.9(3) . . . . ?
C19 C18 C17 C16 -0.7(4) . . . . ?
C14 N7 N6 C12 0.1(3) . . . . ?
C14 C15 C16 C17 -179.0(2) . . . . ?
C14 C13 C12 N6 -0.6(3) . . . . ?
C15 N8 C19 C20 -176.4(2) . . . . ?
C15 N8 C19 C18 2.2(3) . . . . ?
C15 C14 C13 C12 179.4(3) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C7 C8 C9 N4 -174.3(2) . . . . ?
C7 C8 C9 C10 5.5(5) . . . . ?
C38 N17 N16 C37 176.2(2) . . . . ?
C38 C39 C41 N18 2.9(4) . . . . ?
C38 C40 C42 N18 1.1(4) . . . . ?
C13 C14 C15 N8 -174.1(3) . . . . ?
C13 C14 C15 C16 5.3(5) . . . . ?
C37 C35 C33 N15 0.8(4) . . . . ?
C39 C38 C40 C42 3.2(4) . . . . ?
C40 C38 C39 C41 -5.1(4) . . . . ?
C35 C37 C36 C34 1.6(4) . . . . ?
C42 N18 C41 C39 1.3(4) . . . . ?
C21 C20 C19 N8 174.8(3) . . . . ?
C21 C20 C19 C18 -3.7(5) . . . . ?
C41 N18 C42 C40 -3.4(4) . . . . ?
C2 C3 C4 N3 -178.9(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C34 N15 C33 C35 0.5(4) . . . . ?
C33 N15 C34 C36 -0.8(4) . . . . ?
C36 C37 C35 C33 -1.8(4) . . . . ?
C28A C30A C32A N14A 0.0 . . . . ?
C28A N13A N12A C27A -176.1(17) . . . . ?
C30A C28A C29A C31A 0.0 . . . . ?
C30A C28A N13A N12A -11(2) . . . . ?
C30A C32A N14A C31A 0.0 . . . . ?
C32A N14A C31A C29A 0.0 . . . . ?
N14A C31A C29A C28A 0.0 . . . . ?
C29A C28A C30A C32A 0.0 . . . . ?
C29A C28A N13A N12A 174.1(15) . . . . ?
N13A C28A C30A C32A -175.2(18) . . . . ?
N13A C28A C29A C31A 175.1(19) . . . . ?
C27A C25A C23A N11A 0.0 . . . . ?
C25A C27A C26A C24A 0.0 . . . . ?
C25A C27A N12A N13A 11(2) . . . . ?
C25A C23A N11A C24A 0.0 . . . . ?
C23A N11A C24A C26A 0.0 . . . . ?
N11A C24A C26A C27A 0.0 . . . . ?
C26A C27A C25A C23A 0.0 . . . . ?
C26A C27A N12A N13A -174.3(15) . . . . ?
N12A C27A C25A C23A 174.3(19) . . . . ?
N12A C27A C26A C24A -174.4(19) . . . . ?
N12B C27B C25B C23B 179.3(2) . . . . ?
N12B C27B C26B C24B -179.2(3) . . . . ?
C28B C30B C32B N14B 0.0 . . . . ?
C30B C28B C29B C31B 0.0 . . . . ?
C30B C28B N13B N12B 162.8(2) . . . . ?
C30B C32B N14B C31B 0.0 . . . . ?
C32B N14B C31B C29B 0.0 . . . . ?
N14B C31B C29B C28B 0.0 . . . . ?
C29B C28B C30B C32B 0.0 . . . . ?
C29B C28B N13B N12B -18.9(3) . . . . ?
N13B N12B C27B C25B -158.9(2) . . . . ?
N13B N12B C27B C26B 20.4(3) . . . . ?
N13B C28B C30B C32B 178.3(2) . . . . ?
N13B C28B C29B C31B -178.2(2) . . . . ?
C27B N12B N13B C28B 176.9(2) . . . . ?
C27B C25B C23B N11B 0.0 . . . . ?
C25B C27B C26B C24B 0.0 . . . . ?
C25B C23B N11B C24B 0.0 . . . . ?
C23B N11B C24B C26B 0.0 . . . . ?
N11B C24B C26B C27B 0.0 . . . . ?
C26B C27B C25B C23B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.811
####################################################################### 
# 
# 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_ltb-115-002r_270_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102713'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(B F4), 2(C10 H8 N4)'
_chemical_formula_sum            'C42 H34 B2 F8 Fe N18'
_chemical_formula_weight         1020.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 N18 B2 F8'
_chemical_oxdiff_usercomment     '270 K'
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'
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'

_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                   10.1555(2)
_cell_length_b                   18.7976(6)
_cell_length_c                   24.3818(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.376(2)
_cell_angle_gamma                90
_cell_volume                     4592.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4778
_cell_measurement_temperature    269.98(12)
_cell_measurement_theta_max      71.1690
_cell_measurement_theta_min      4.3340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.395
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 16 0.1274
-6 2 8 0.1999
0 12 0 0.0964
-6 -2 0 0.2757
0 0 -16 0.1223
5 -2 -11 0.1771
6 -2 4 0.2556
0 -12 0 0.0948
3 -11 0 0.1466
5 8 0 0.1912
2 12 0 0.1170
0 -12 0 0.0984
-2 -12 0 0.1319
-5 -8 0 0.2205

_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.193
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
0.1639 -0.2402 15.5431 -0.6779 -0.7157 0.1682
-6.0713 1.9496 7.9371 -0.3338 -0.3504 -0.8751
-0.1239 12.1939 -0.1615 -0.7117 0.6747 -0.1959
-6.4205 -2.2215 0.3631 0.2562 -0.2414 -0.9360
-0.0179 0.1918 -15.6062 0.6803 0.7182 -0.1460
5.4846 -1.7212 -10.5321 0.4481 0.4713 0.7597
5.8447 -2.0210 4.4638 -0.2063 -0.2197 0.9535
0.2081 -12.1896 0.1571 0.7098 -0.6729 0.2085
2.7355 -11.0653 0.0107 0.5943 -0.5640 0.5733
4.7613 8.3583 -0.3617 -0.5830 0.5515 0.5966
1.7873 11.7360 -0.2542 -0.7224 0.6844 0.0990
0.4650 -12.1641 0.1435 0.7032 -0.6667 0.2469
-1.9261 -11.6595 0.2603 0.7206 -0.6827 -0.1211
-4.8166 -8.2469 0.3630 0.5775 -0.5464 -0.6066

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.024
_diffrn_reflns_theta_min         3.675
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      269.98(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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    -67.00  31.00   1.00    1.00    --  -42.16  38.00 -30.00   98
  2  ω     16.00  43.00   1.00    1.00    --   42.16 -57.00-180.00   27
  3  ω    -34.00  66.00   1.00    1.00    --   42.16 -77.00  90.00  100
  4  ω     44.00 130.00   1.00    4.00    --  103.72 -45.00  90.00   86
  5  ω     29.00 106.00   1.00    4.00    --  103.72 -94.00  90.00   77
  6  ω     33.00 116.00   1.00    4.00    --  103.72 -30.00-180.00   83
  7  ω     29.00 132.00   1.00    4.00    --  103.72 -30.00 -90.00  103
  8  ω    109.00 135.00   1.00    4.00    --  103.72 114.00-177.00   26
  9  ω    114.00 152.00   1.00    4.00    --  103.72 125.00-120.00   38
 10  ω     61.00 114.00   1.00    4.00    --  103.72-125.00 -90.00   53
;
_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      -0.0219285000
_diffrn_orient_matrix_UB_12      -0.0591715000
_diffrn_orient_matrix_UB_13      -0.0442948000
_diffrn_orient_matrix_UB_21      0.0160351000
_diffrn_orient_matrix_UB_22      0.0548899000
_diffrn_orient_matrix_UB_23      -0.0453661000
_diffrn_orient_matrix_UB_31      0.1512805000
_diffrn_orient_matrix_UB_32      -0.0144074000
_diffrn_orient_matrix_UB_33      0.0090039000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6330
_reflns_number_total             8801
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         8801
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.018
_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)+(0.1174P)²+0.7776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1898
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 F5A-B2 \\sim F5B-B2
 with sigma of 0.02
 F6A-B2 \\sim F6B-B2
 with sigma of 0.02
 F8A-B2 \\sim F8B-B2
 with sigma of 0.02
 B2-F7A \\sim B2-F7B
 with sigma of 0.02
 F1A-B1 \\sim F1B-B1
 with sigma of 0.02
 F4A-B1 \\sim F4B-B1
 with sigma of 0.02
 F2A-B1 \\sim F2B-B1
 with sigma of 0.02
 F3A-B1 \\sim F3B-B1
 with sigma of 0.02
3. Others
 Sof(F5B)=Sof(F6B)=Sof(F8B)=Sof(F7B)=1-FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F8A)=Sof(F7A)=FVAR(1)
 Sof(F2B)=Sof(F1B)=Sof(F4B)=Sof(F3B)=1-FVAR(2)
 Sof(F1A)=Sof(F4A)=Sof(F2A)=Sof(F3A)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N10(H10), N6(H6), N1(H1), C16(H16), C7(H7), C13(H13), C6(H6A),
 C5(H5A), C18(H18), C17(H17), C21(H21), C12(H12), C42(H42), C10(H10A), C41(H41),
  C39(H39), C25(H25), C2(H2), C1(H1A), C11(H11), C26(H26), C40(H40), C22(H22),
 C29(H29), C36(H36), C23(H23), C34(H34), C30(H30), C33(H33), C24(H24), C31(H31),
  C35(H35), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.07225(4) 0.75133(3) 0.34256(2) 0.04476(16) Uani 1 1 d . . . . .
N3 N 0.1915(2) 0.76658(14) 0.42161(10) 0.0463(5) Uani 1 1 d . . . . .
N9 N -0.0880(2) 0.67367(15) 0.34230(10) 0.0510(6) Uani 1 1 d . . . . .
N8 N -0.0400(2) 0.75615(13) 0.26148(10) 0.0460(6) Uani 1 1 d . . . . .
N2 N 0.2277(2) 0.67205(14) 0.34741(10) 0.0508(6) Uani 1 1 d . . . . .
N4 N -0.0205(3) 0.83896(15) 0.38129(10) 0.0534(6) Uani 1 1 d . . . . .
N5 N -0.1193(3) 0.88619(16) 0.36760(12) 0.0612(7) Uani 1 1 d . . . . .
H5 H -0.1783 0.8837 0.3380 0.073 Uiso 1 1 calc R U . . .
N7 N 0.1762(3) 0.82900(15) 0.29662(10) 0.0523(6) Uani 1 1 d . . . . .
F1A F 0.1974(11) 0.4123(8) 0.4312(5) 0.089(3) Uani 0.57(3) 1 d D . P A 1
N10 N -0.1343(3) 0.62850(18) 0.37697(11) 0.0632(7) Uani 1 1 d . . . . .
H10 H -0.0993 0.6227 0.4112 0.076 Uiso 1 1 calc R U . . .
N6 N 0.2787(3) 0.87557(16) 0.30646(12) 0.0597(7) Uani 1 1 d . . . . .
H6 H 0.3373 0.8759 0.3362 0.072 Uiso 1 1 calc R U . . .
N1 N 0.2715(3) 0.62383(17) 0.31435(12) 0.0630(7) Uani 1 1 d . . . . .
H1 H 0.2324 0.6140 0.2812 0.076 Uiso 1 1 calc R U . . .
N18 N 1.1010(3) 0.9013(2) 0.71108(13) 0.0695(8) Uani 1 1 d . . . . .
F5A F 0.6408(12) 0.4309(6) 0.8832(4) 0.106(3) Uani 0.620(17) 1 d D . P B 1
N17 N 0.8082(3) 0.9146(2) 0.56791(13) 0.0701(8) Uani 1 1 d . . . . .
N13 N 0.3784(3) 0.66158(19) 0.63767(13) 0.0703(8) Uani 1 1 d . . . . .
N12 N 0.3449(3) 0.60527(18) 0.61308(12) 0.0669(8) Uani 1 1 d . . . . .
N11 N 0.0342(3) 0.6211(2) 0.47789(13) 0.0764(9) Uani 1 1 d . . . . .
C3 C 0.3153(3) 0.67101(18) 0.39514(13) 0.0510(7) Uani 1 1 d . . . . .
C20 C -0.1700(3) 0.66684(18) 0.29336(12) 0.0505(7) Uani 1 1 d . . . . .
F4A F 0.2830(13) 0.3897(10) 0.5184(4) 0.120(5) Uani 0.57(3) 1 d D . P A 1
C14 C 0.1100(3) 0.84700(18) 0.24626(12) 0.0508(7) Uani 1 1 d . . . . .
C9 C 0.0483(3) 0.86213(17) 0.42986(12) 0.0495(7) Uani 1 1 d . . . . .
C4 C 0.2957(3) 0.72308(18) 0.43757(12) 0.0481(7) Uani 1 1 d . . . . .
C8 C 0.1659(3) 0.82075(17) 0.45390(11) 0.0484(7) Uani 1 1 d . . . . .
N15 N 0.4904(4) 0.8622(2) 0.40027(14) 0.0855(11) Uani 1 1 d . . . . .
C19 C -0.1451(3) 0.71293(17) 0.24782(11) 0.0480(7) Uani 1 1 d . . . . .
C15 C -0.0091(3) 0.80422(17) 0.22511(11) 0.0492(7) Uani 1 1 d . . . . .
N16 N 0.7950(3) 0.8601(2) 0.53952(14) 0.0796(9) Uani 1 1 d . . . . .
C16 C -0.0844(3) 0.8104(2) 0.17258(13) 0.0603(8) Uani 1 1 d . . . . .
H16 H -0.0635 0.8445 0.1477 0.072 Uiso 1 1 calc R U . . .
C7 C 0.2464(3) 0.8339(2) 0.50456(12) 0.0588(8) Uani 1 1 d . . . . .
H7 H 0.2299 0.8724 0.5264 0.071 Uiso 1 1 calc R U . . .
C27 C 0.2362(3) 0.6135(2) 0.56813(14) 0.0614(8) Uani 1 1 d . . . . .
C38 C 0.9125(3) 0.9083(2) 0.61507(14) 0.0598(8) Uani 1 1 d . . . . .
N14 N 0.6875(4) 0.6388(3) 0.77253(16) 0.0985(14) Uani 1 1 d . . . . .
C13 C 0.1701(4) 0.90470(19) 0.22475(14) 0.0628(8) Uani 1 1 d . . . . .
H13 H 0.1433 0.9275 0.1909 0.075 Uiso 1 1 calc R U . . .
C6 C 0.3517(3) 0.7883(2) 0.52174(12) 0.0646(9) Uani 1 1 d . . . . .
H6A H 0.4058 0.7954 0.5559 0.078 Uiso 1 1 calc R U . . .
F6A F 0.4271(7) 0.4358(9) 0.8482(7) 0.152(6) Uani 0.620(17) 1 d D . P B 1
C5 C 0.3771(3) 0.7321(2) 0.48848(13) 0.0577(8) Uani 1 1 d . . . . .
H5A H 0.4474 0.7010 0.5000 0.069 Uiso 1 1 calc R U . . .
C18 C -0.2228(3) 0.7151(2) 0.19550(13) 0.0585(8) Uani 1 1 d . . . . .
H18 H -0.2942 0.6840 0.1860 0.070 Uiso 1 1 calc R U . . .
C17 C -0.1910(4) 0.7649(2) 0.15781(12) 0.0620(9) Uani 1 1 d . . . . .
H17 H -0.2416 0.7678 0.1225 0.074 Uiso 1 1 calc R U . . .
C21 C -0.2688(4) 0.6161(2) 0.29799(15) 0.0680(9) Uani 1 1 d . . . . .
H21 H -0.3377 0.6011 0.2705 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2779(4) 0.9206(2) 0.26455(16) 0.0652(9) Uani 1 1 d . . . . .
H12 H 0.3395 0.9567 0.2625 0.078 Uiso 1 1 calc R U . . .
C42 C 1.1113(4) 0.8617(2) 0.66657(18) 0.0724(10) Uani 1 1 d . . . . .
H42 H 1.1845 0.8315 0.6683 0.087 Uiso 1 1 calc R U . . .
C10 C -0.0081(4) 0.9242(2) 0.44611(16) 0.0669(9) Uani 1 1 d . . . . .
H10A H 0.0203 0.9511 0.4778 0.080 Uiso 1 1 calc R U . . .
C28 C 0.4874(4) 0.6522(2) 0.68234(15) 0.0682(10) Uani 1 1 d . . . . .
C41 C 0.9971(4) 0.9456(2) 0.70690(15) 0.0706(10) Uani 1 1 d . . . . .
H41 H 0.9887 0.9742 0.7372 0.085 Uiso 1 1 calc R U . . .
C39 C 0.9013(4) 0.9510(2) 0.65984(14) 0.0668(9) Uani 1 1 d . . . . .
H39 H 0.8308 0.9829 0.6585 0.080 Uiso 1 1 calc R U . . .
C25 C 0.1396(4) 0.6651(2) 0.56592(16) 0.0711(10) Uani 1 1 d . . . . .
H25 H 0.1412 0.6981 0.5945 0.085 Uiso 1 1 calc R U . . .
F2A F 0.3621(14) 0.3312(9) 0.4450(6) 0.122(5) Uani 0.57(3) 1 d D . P A 1
C37 C 0.6883(4) 0.8646(3) 0.49196(16) 0.0749(11) Uani 1 1 d . . . . .
C2 C 0.4149(4) 0.6214(2) 0.39178(17) 0.0748(11) Uani 1 1 d . . . . .
H2 H 0.4870 0.6099 0.4190 0.090 Uiso 1 1 calc R U . . .
C1 C 0.3835(4) 0.5930(2) 0.33925(18) 0.0781(12) Uani 1 1 d . . . . .
H1A H 0.4318 0.5583 0.3239 0.094 Uiso 1 1 calc R U . . .
C11 C -0.1147(4) 0.9373(2) 0.40533(17) 0.0706(10) Uani 1 1 d . . . . .
H11 H -0.1736 0.9753 0.4043 0.085 Uiso 1 1 calc R U . . .
C26 C 0.2312(4) 0.5652(2) 0.52530(17) 0.0783(11) Uani 1 1 d . . . . .
H26 H 0.2947 0.5295 0.5261 0.094 Uiso 1 1 calc R U . . .
C40 C 1.0197(4) 0.8629(2) 0.61832(16) 0.0685(9) Uani 1 1 d . . . . .
H40 H 1.0301 0.8336 0.5885 0.082 Uiso 1 1 calc R U . . .
C22 C -0.2412(4) 0.5938(2) 0.35173(16) 0.0736(10) Uani 1 1 d . . . . .
H22 H -0.2892 0.5599 0.3681 0.088 Uiso 1 1 calc R U . . .
C29 C 0.4944(4) 0.7009(3) 0.72582(17) 0.0829(13) Uani 1 1 d . . . . .
H29 H 0.4338 0.7381 0.7253 0.099 Uiso 1 1 calc R U . . .
C36 C 0.6711(4) 0.8066(3) 0.45877(17) 0.0806(12) Uani 1 1 d . . . . .
H36 H 0.7257 0.7669 0.4663 0.097 Uiso 1 1 calc R U . . .
C23 C 0.0407(4) 0.6665(3) 0.52037(18) 0.0784(11) Uani 1 1 d . . . . .
H23 H -0.0254 0.7010 0.5190 0.094 Uiso 1 1 calc R U . . .
C34 C 0.5704(5) 0.8082(3) 0.41356(17) 0.0852(13) Uani 1 1 d . . . . .
H34 H 0.5585 0.7681 0.3909 0.102 Uiso 1 1 calc R U . . .
F3A F 0.4052(13) 0.4403(8) 0.4643(6) 0.149(5) Uani 0.57(3) 1 d D . P A 1
C30 C 0.5812(4) 0.6000(3) 0.68277(18) 0.0840(13) Uani 1 1 d . . . . .
H30 H 0.5790 0.5688 0.6531 0.101 Uiso 1 1 calc R U . . .
C33 C 0.5096(5) 0.9186(3) 0.43208(19) 0.0986(15) Uani 1 1 d . . . . .
H33 H 0.4553 0.9580 0.4227 0.118 Uiso 1 1 calc R U . . .
C24 C 0.1278(5) 0.5721(3) 0.48101(16) 0.0831(12) Uani 1 1 d . . . . .
H24 H 0.1243 0.5402 0.4517 0.100 Uiso 1 1 calc R U . . .
C31 C 0.5974(5) 0.6904(4) 0.76988(18) 0.0984(18) Uani 1 1 d . . . . .
H31 H 0.6038 0.7217 0.7997 0.118 Uiso 1 1 calc R U . . .
C35 C 0.6078(5) 0.9227(3) 0.4796(2) 0.0951(14) Uani 1 1 d . . . . .
H35 H 0.6178 0.9633 0.5017 0.114 Uiso 1 1 calc R U . . .
C32 C 0.6797(5) 0.5954(3) 0.7292(2) 0.0971(16) Uani 1 1 d . . . . .
H32 H 0.7439 0.5600 0.7301 0.117 Uiso 1 1 calc R U . . .
B1 B 0.3082(5) 0.3916(3) 0.46569(19) 0.0761(13) Uani 1 1 d D . . . .
F8A F 0.5620(7) 0.3658(6) 0.8109(7) 0.163(6) Uani 0.620(17) 1 d D . P B 1
B2 B 0.5499(4) 0.4277(3) 0.8376(2) 0.0748(13) Uani 1 1 d D . . . .
F7A F 0.5712(14) 0.4830(8) 0.8080(7) 0.221(7) Uani 0.620(17) 1 d D . P B 1
F5B F 0.6491(18) 0.4527(14) 0.8721(9) 0.144(8) Uani 0.380(17) 1 d D . P B 2
F6B F 0.4331(14) 0.4561(14) 0.8377(9) 0.153(10) Uani 0.380(17) 1 d D . P B 2
F8B F 0.524(3) 0.3610(10) 0.8537(11) 0.219(12) Uani 0.380(17) 1 d D . P B 2
F7B F 0.5708(13) 0.4309(19) 0.7875(4) 0.183(11) Uani 0.380(17) 1 d D . P B 2
F2B F 0.286(3) 0.3192(5) 0.4621(6) 0.131(7) Uani 0.43(3) 1 d D . P A 2
F1B F 0.212(2) 0.4252(15) 0.4306(9) 0.143(9) Uani 0.43(3) 1 d D . P A 2
F4B F 0.308(2) 0.4030(14) 0.5195(5) 0.146(8) Uani 0.43(3) 1 d D . P A 2
F3B F 0.4293(12) 0.4103(17) 0.4585(9) 0.169(9) Uani 0.43(3) 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 N3 2.122(2) . ?
Fe1 N9 2.186(3) . ?
Fe1 N8 2.117(2) . ?
Fe1 N2 2.160(3) . ?
Fe1 N4 2.187(3) . ?
Fe1 N7 2.210(3) . ?
N3 C4 1.343(4) . ?
N3 C8 1.338(4) . ?
N9 N10 1.336(4) . ?
N9 C20 1.345(4) . ?
N8 C19 1.340(4) . ?
N8 C15 1.339(4) . ?
N2 N1 1.336(4) . ?
N2 C3 1.344(4) . ?
N4 N5 1.340(4) . ?
N4 C9 1.346(4) . ?
N5 H5 0.8600 . ?
N5 C11 1.325(5) . ?
N7 N6 1.351(4) . ?
N7 C14 1.344(4) . ?
F1A B1 1.347(9) . ?
N10 H10 0.8600 . ?
N10 C22 1.329(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.326(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.331(5) . ?
N18 C42 1.335(5) . ?
N18 C41 1.334(5) . ?
F5A B2 1.325(8) . ?
N17 N16 1.232(5) . ?
N17 C38 1.435(4) . ?
N13 N12 1.237(5) . ?
N13 C28 1.431(5) . ?
N12 C27 1.432(4) . ?
N11 C23 1.336(6) . ?
N11 C24 1.317(6) . ?
C3 C4 1.461(5) . ?
C3 C2 1.388(5) . ?
C20 C19 1.462(5) . ?
C20 C21 1.402(5) . ?
F4A B1 1.350(9) . ?
C14 C15 1.473(4) . ?
C14 C13 1.389(5) . ?
C9 C8 1.465(4) . ?
C9 C10 1.385(5) . ?
C4 C5 1.385(4) . ?
C8 C7 1.388(4) . ?
N15 C34 1.308(7) . ?
N15 C33 1.310(7) . ?
C19 C18 1.387(4) . ?
C15 C16 1.386(4) . ?
N16 C37 1.455(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.382(5) . ?
C27 C25 1.374(6) . ?
C27 C26 1.378(6) . ?
C38 C39 1.374(5) . ?
C38 C40 1.377(5) . ?
N14 C31 1.327(7) . ?
N14 C32 1.327(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.372(5) . ?
C6 H6A 0.9300 . ?
C6 C5 1.381(5) . ?
F6A B2 1.324(9) . ?
C5 H5A 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.387(5) . ?
C17 H17 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.361(5) . ?
C12 H12 0.9300 . ?
C42 H42 0.9300 . ?
C42 C40 1.376(5) . ?
C10 H10A 0.9300 . ?
C10 C11 1.367(5) . ?
C28 C29 1.393(6) . ?
C28 C30 1.366(7) . ?
C41 H41 0.9300 . ?
C41 C39 1.382(5) . ?
C39 H39 0.9300 . ?
C25 H25 0.9300 . ?
C25 C23 1.371(5) . ?
F2A B1 1.391(8) . ?
C37 C36 1.352(6) . ?
C37 C35 1.369(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.377(6) . ?
C1 H1A 0.9300 . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C26 C24 1.384(5) . ?
C40 H40 0.9300 . ?
C22 H22 0.9300 . ?
C29 H29 0.9300 . ?
C29 C31 1.386(7) . ?
C36 H36 0.9300 . ?
C36 C34 1.377(6) . ?
C23 H23 0.9300 . ?
C34 H34 0.9300 . ?
F3A B1 1.349(10) . ?
C30 H30 0.9300 . ?
C30 C32 1.387(6) . ?
C33 H33 0.9300 . ?
C33 C35 1.402(6) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C32 H32 0.9300 . ?
B1 F2B 1.379(11) . ?
B1 F1B 1.344(13) . ?
B1 F4B 1.330(12) . ?
B1 F3B 1.318(13) . ?
F8A B2 1.348(8) . ?
B2 F7A 1.305(9) . ?
B2 F5B 1.290(11) . ?
B2 F6B 1.301(13) . ?
B2 F8B 1.353(12) . ?
B2 F7B 1.275(10) . ?

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
N3 Fe1 N9 114.04(9) . . ?
N3 Fe1 N2 74.89(9) . . ?
N3 Fe1 N4 74.25(9) . . ?
N3 Fe1 N7 97.01(9) . . ?
N9 Fe1 N4 97.55(10) . . ?
N9 Fe1 N7 148.94(9) . . ?
N8 Fe1 N3 169.49(10) . . ?
N8 Fe1 N9 74.84(10) . . ?
N8 Fe1 N2 110.98(9) . . ?
N8 Fe1 N4 99.60(9) . . ?
N8 Fe1 N7 74.18(9) . . ?
N2 Fe1 N9 94.40(10) . . ?
N2 Fe1 N4 149.14(9) . . ?
N2 Fe1 N7 94.49(10) . . ?
N4 Fe1 N7 89.78(11) . . ?
C4 N3 Fe1 119.1(2) . . ?
C8 N3 Fe1 119.99(19) . . ?
C8 N3 C4 120.8(2) . . ?
N10 N9 Fe1 139.56(19) . . ?
N10 N9 C20 105.7(3) . . ?
C20 N9 Fe1 114.8(2) . . ?
C19 N8 Fe1 119.5(2) . . ?
C15 N8 Fe1 119.9(2) . . ?
C15 N8 C19 120.5(2) . . ?
N1 N2 Fe1 138.3(2) . . ?
N1 N2 C3 105.9(2) . . ?
C3 N2 Fe1 115.6(2) . . ?
N5 N4 Fe1 138.5(2) . . ?
N5 N4 C9 105.4(3) . . ?
C9 N4 Fe1 115.2(2) . . ?
N4 N5 H5 124.3 . . ?
C11 N5 N4 111.5(3) . . ?
C11 N5 H5 124.3 . . ?
N6 N7 Fe1 139.1(2) . . ?
C14 N7 Fe1 114.8(2) . . ?
C14 N7 N6 104.8(3) . . ?
N9 N10 H10 124.3 . . ?
C22 N10 N9 111.4(3) . . ?
C22 N10 H10 124.3 . . ?
N7 N6 H6 124.2 . . ?
C12 N6 N7 111.6(3) . . ?
C12 N6 H6 124.2 . . ?
N2 N1 H1 124.3 . . ?
C1 N1 N2 111.4(3) . . ?
C1 N1 H1 124.3 . . ?
C41 N18 C42 116.9(3) . . ?
N16 N17 C38 112.3(3) . . ?
N12 N13 C28 112.4(3) . . ?
N13 N12 C27 113.3(3) . . ?
C24 N11 C23 117.2(3) . . ?
N2 C3 C4 117.1(3) . . ?
N2 C3 C2 110.1(3) . . ?
C2 C3 C4 132.6(3) . . ?
N9 C20 C19 117.3(3) . . ?
N9 C20 C21 109.9(3) . . ?
C21 C20 C19 132.7(3) . . ?
N7 C14 C15 116.3(3) . . ?
N7 C14 C13 110.9(3) . . ?
C13 C14 C15 132.9(3) . . ?
N4 C9 C8 116.9(3) . . ?
N4 C9 C10 110.2(3) . . ?
C10 C9 C8 132.9(3) . . ?
N3 C4 C3 113.2(2) . . ?
N3 C4 C5 120.8(3) . . ?
C5 C4 C3 125.9(3) . . ?
N3 C8 C9 113.1(2) . . ?
N3 C8 C7 121.1(3) . . ?
C7 C8 C9 125.8(3) . . ?
C34 N15 C33 117.1(4) . . ?
N8 C19 C20 113.6(2) . . ?
N8 C19 C18 121.5(3) . . ?
C18 C19 C20 124.9(3) . . ?
N8 C15 C14 113.8(2) . . ?
N8 C15 C16 121.0(3) . . ?
C16 C15 C14 125.2(3) . . ?
N17 N16 C37 113.4(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C8 C7 H7 120.8 . . ?
C6 C7 C8 118.3(3) . . ?
C6 C7 H7 120.8 . . ?
C25 C27 N12 124.2(3) . . ?
C25 C27 C26 119.8(3) . . ?
C26 C27 N12 115.9(4) . . ?
C39 C38 N17 116.3(3) . . ?
C39 C38 C40 118.9(3) . . ?
C40 C38 N17 124.8(3) . . ?
C32 N14 C31 117.3(4) . . ?
C14 C13 H13 127.7 . . ?
C12 C13 C14 104.6(3) . . ?
C12 C13 H13 127.7 . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6A 119.8 . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H5A 120.7 . . ?
C19 C18 H18 121.0 . . ?
C19 C18 C17 118.0(3) . . ?
C17 C18 H18 121.0 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C20 C21 H21 127.8 . . ?
C22 C21 C20 104.4(3) . . ?
C22 C21 H21 127.8 . . ?
N6 C12 C13 108.0(3) . . ?
N6 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
N18 C42 H42 118.2 . . ?
N18 C42 C40 123.7(4) . . ?
C40 C42 H42 118.2 . . ?
C9 C10 H10A 127.5 . . ?
C11 C10 C9 105.0(3) . . ?
C11 C10 H10A 127.5 . . ?
C29 C28 N13 115.8(4) . . ?
C30 C28 N13 123.1(4) . . ?
C30 C28 C29 121.1(4) . . ?
N18 C41 H41 118.3 . . ?
N18 C41 C39 123.4(4) . . ?
C39 C41 H41 118.3 . . ?
C38 C39 C41 118.6(4) . . ?
C38 C39 H39 120.7 . . ?
C41 C39 H39 120.7 . . ?
C27 C25 H25 121.0 . . ?
C23 C25 C27 118.0(4) . . ?
C23 C25 H25 121.0 . . ?
C36 C37 N16 115.9(4) . . ?
C36 C37 C35 119.8(4) . . ?
C35 C37 N16 124.3(4) . . ?
C3 C2 H2 127.6 . . ?
C1 C2 C3 104.8(3) . . ?
C1 C2 H2 127.6 . . ?
N1 C1 C2 107.8(3) . . ?
N1 C1 H1A 126.1 . . ?
C2 C1 H1A 126.1 . . ?
N5 C11 C10 108.0(3) . . ?
N5 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
C27 C26 H26 121.3 . . ?
C27 C26 C24 117.4(4) . . ?
C24 C26 H26 121.3 . . ?
C38 C40 H40 120.7 . . ?
C42 C40 C38 118.5(4) . . ?
C42 C40 H40 120.7 . . ?
N10 C22 C21 108.6(3) . . ?
N10 C22 H22 125.7 . . ?
C21 C22 H22 125.7 . . ?
C28 C29 H29 122.1 . . ?
C31 C29 C28 115.8(5) . . ?
C31 C29 H29 122.1 . . ?
C37 C36 H36 121.0 . . ?
C37 C36 C34 118.0(5) . . ?
C34 C36 H36 121.0 . . ?
N11 C23 C25 123.6(4) . . ?
N11 C23 H23 118.2 . . ?
C25 C23 H23 118.2 . . ?
N15 C34 C36 124.5(5) . . ?
N15 C34 H34 117.8 . . ?
C36 C34 H34 117.8 . . ?
C28 C30 H30 121.3 . . ?
C28 C30 C32 117.4(5) . . ?
C32 C30 H30 121.3 . . ?
N15 C33 H33 118.3 . . ?
N15 C33 C35 123.5(5) . . ?
C35 C33 H33 118.3 . . ?
N11 C24 C26 124.0(4) . . ?
N11 C24 H24 118.0 . . ?
C26 C24 H24 118.0 . . ?
N14 C31 C29 124.7(5) . . ?
N14 C31 H31 117.7 . . ?
C29 C31 H31 117.7 . . ?
C37 C35 C33 117.2(5) . . ?
C37 C35 H35 121.4 . . ?
C33 C35 H35 121.4 . . ?
N14 C32 C30 123.6(6) . . ?
N14 C32 H32 118.2 . . ?
C30 C32 H32 118.2 . . ?
F1A B1 F4A 109.5(9) . . ?
F1A B1 F2A 110.3(7) . . ?
F1A B1 F3A 109.1(11) . . ?
F4A B1 F2A 118.0(12) . . ?
F3A B1 F4A 107.1(9) . . ?
F3A B1 F2A 102.3(8) . . ?
F1B B1 F2B 109.4(13) . . ?
F4B B1 F2B 101.3(12) . . ?
F4B B1 F1B 115.8(15) . . ?
F3B B1 F2B 113.4(11) . . ?
F3B B1 F1B 112.6(15) . . ?
F3B B1 F4B 103.8(12) . . ?
F5A B2 F8A 109.8(9) . . ?
F6A B2 F5A 112.4(10) . . ?
F6A B2 F8A 110.9(8) . . ?
F7A B2 F5A 105.8(9) . . ?
F7A B2 F6A 105.2(9) . . ?
F7A B2 F8A 112.6(9) . . ?
F5B B2 F6B 117.7(17) . . ?
F5B B2 F8B 108.6(14) . . ?
F6B B2 F8B 99.0(16) . . ?
F7B B2 F5B 111.9(14) . . ?
F7B B2 F6B 106.0(14) . . ?
F7B B2 F8B 113.2(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C4 C3 2.3(4) . . . . ?
Fe1 N3 C4 C5 179.0(2) . . . . ?
Fe1 N3 C8 C9 3.0(3) . . . . ?
Fe1 N3 C8 C7 -176.8(2) . . . . ?
Fe1 N9 N10 C22 179.6(3) . . . . ?
Fe1 N9 C20 C19 -2.0(3) . . . . ?
Fe1 N9 C20 C21 -179.8(2) . . . . ?
Fe1 N8 C19 C20 0.8(3) . . . . ?
Fe1 N8 C19 C18 178.9(2) . . . . ?
Fe1 N8 C15 C14 3.5(3) . . . . ?
Fe1 N8 C15 C16 -177.3(2) . . . . ?
Fe1 N2 N1 C1 174.0(3) . . . . ?
Fe1 N2 C3 C4 -0.2(4) . . . . ?
Fe1 N2 C3 C2 -176.0(3) . . . . ?
Fe1 N4 N5 C11 -167.5(3) . . . . ?
Fe1 N4 C9 C8 -7.5(4) . . . . ?
Fe1 N4 C9 C10 170.6(2) . . . . ?
Fe1 N7 N6 C12 -165.7(3) . . . . ?
Fe1 N7 C14 C15 -10.1(3) . . . . ?
Fe1 N7 C14 C13 169.3(2) . . . . ?
N3 C4 C5 C6 -2.2(5) . . . . ?
N3 C8 C7 C6 -2.0(5) . . . . ?
N9 N10 C22 C21 0.0(5) . . . . ?
N9 C20 C19 N8 0.8(4) . . . . ?
N9 C20 C19 C18 -177.2(3) . . . . ?
N9 C20 C21 C22 0.2(4) . . . . ?
N8 C19 C18 C17 -1.8(5) . . . . ?
N8 C15 C16 C17 -1.2(5) . . . . ?
N2 N1 C1 C2 0.8(5) . . . . ?
N2 C3 C4 N3 -1.3(4) . . . . ?
N2 C3 C4 C5 -177.7(3) . . . . ?
N2 C3 C2 C1 0.5(5) . . . . ?
N4 N5 C11 C10 0.2(5) . . . . ?
N4 C9 C8 N3 3.2(4) . . . . ?
N4 C9 C8 C7 -177.0(3) . . . . ?
N4 C9 C10 C11 0.4(4) . . . . ?
N5 N4 C9 C8 -178.3(3) . . . . ?
N5 N4 C9 C10 -0.2(4) . . . . ?
N7 N6 C12 C13 0.5(4) . . . . ?
N7 C14 C15 N8 4.7(4) . . . . ?
N7 C14 C15 C16 -174.5(3) . . . . ?
N7 C14 C13 C12 0.6(4) . . . . ?
N10 N9 C20 C19 177.6(3) . . . . ?
N10 N9 C20 C21 -0.2(4) . . . . ?
N6 N7 C14 C15 -179.7(3) . . . . ?
N6 N7 C14 C13 -0.3(3) . . . . ?
N1 N2 C3 C4 175.7(3) . . . . ?
N1 N2 C3 C2 0.0(4) . . . . ?
N18 C42 C40 C38 1.2(6) . . . . ?
N18 C41 C39 C38 0.6(6) . . . . ?
N17 N16 C37 C36 178.8(4) . . . . ?
N17 N16 C37 C35 -1.0(6) . . . . ?
N17 C38 C39 C41 178.2(3) . . . . ?
N17 C38 C40 C42 -179.0(4) . . . . ?
N13 N12 C27 C25 -28.2(5) . . . . ?
N13 N12 C27 C26 152.3(4) . . . . ?
N13 C28 C29 C31 178.0(3) . . . . ?
N13 C28 C30 C32 -178.3(4) . . . . ?
N12 N13 C28 C29 -152.9(3) . . . . ?
N12 N13 C28 C30 28.3(5) . . . . ?
N12 C27 C25 C23 -179.7(4) . . . . ?
N12 C27 C26 C24 -179.5(4) . . . . ?
C3 N2 N1 C1 -0.5(4) . . . . ?
C3 C4 C5 C6 174.0(3) . . . . ?
C3 C2 C1 N1 -0.8(5) . . . . ?
C20 N9 N10 C22 0.1(4) . . . . ?
C20 C19 C18 C17 176.0(3) . . . . ?
C20 C21 C22 N10 -0.1(5) . . . . ?
C14 N7 N6 C12 -0.1(4) . . . . ?
C14 C15 C16 C17 177.8(3) . . . . ?
C14 C13 C12 N6 -0.7(4) . . . . ?
C9 N4 N5 C11 0.0(4) . . . . ?
C9 C8 C7 C6 178.3(3) . . . . ?
C9 C10 C11 N5 -0.4(4) . . . . ?
C4 N3 C8 C9 -179.8(3) . . . . ?
C4 N3 C8 C7 0.4(5) . . . . ?
C4 C3 C2 C1 -174.4(4) . . . . ?
C8 N3 C4 C3 -174.9(3) . . . . ?
C8 N3 C4 C5 1.7(5) . . . . ?
C8 C9 C10 C11 178.1(4) . . . . ?
C8 C7 C6 C5 1.4(5) . . . . ?
N15 C33 C35 C37 1.3(8) . . . . ?
C19 N8 C15 C14 -179.4(3) . . . . ?
C19 N8 C15 C16 -0.2(4) . . . . ?
C19 C20 C21 C22 -177.2(4) . . . . ?
C19 C18 C17 C16 0.3(5) . . . . ?
C15 N8 C19 C20 -176.3(3) . . . . ?
C15 N8 C19 C18 1.7(4) . . . . ?
C15 C14 C13 C12 179.8(3) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
N16 N17 C38 C39 -154.5(4) . . . . ?
N16 N17 C38 C40 25.0(5) . . . . ?
N16 C37 C36 C34 179.3(4) . . . . ?
N16 C37 C35 C33 179.9(4) . . . . ?
C7 C6 C5 C4 0.6(5) . . . . ?
C27 C25 C23 N11 -0.8(6) . . . . ?
C27 C26 C24 N11 -0.9(7) . . . . ?
C38 N17 N16 C37 179.0(3) . . . . ?
C13 C14 C15 N8 -174.5(3) . . . . ?
C13 C14 C15 C16 6.3(6) . . . . ?
C21 C20 C19 N8 178.0(3) . . . . ?
C21 C20 C19 C18 0.0(6) . . . . ?
C42 N18 C41 C39 1.0(6) . . . . ?
C10 C9 C8 N3 -174.4(4) . . . . ?
C10 C9 C8 C7 5.4(6) . . . . ?
C28 N13 N12 C27 -179.9(3) . . . . ?
C28 C29 C31 N14 0.8(6) . . . . ?
C28 C30 C32 N14 -0.3(7) . . . . ?
C41 N18 C42 C40 -1.9(6) . . . . ?
C39 C38 C40 C42 0.5(5) . . . . ?
C25 C27 C26 C24 0.9(6) . . . . ?
C37 C36 C34 N15 0.4(7) . . . . ?
C2 C3 C4 N3 173.2(4) . . . . ?
C2 C3 C4 C5 -3.2(6) . . . . ?
C26 C27 C25 C23 -0.1(6) . . . . ?
C40 C38 C39 C41 -1.3(6) . . . . ?
C29 C28 C30 C32 2.9(6) . . . . ?
C36 C37 C35 C33 0.1(7) . . . . ?
C23 N11 C24 C26 0.0(7) . . . . ?
C34 N15 C33 C35 -1.8(8) . . . . ?
C30 C28 C29 C31 -3.1(6) . . . . ?
C33 N15 C34 C36 1.0(7) . . . . ?
C24 N11 C23 C25 0.9(6) . . . . ?
C31 N14 C32 C30 -1.9(7) . . . . ?
C35 C37 C36 C34 -0.9(6) . . . . ?
C32 N14 C31 C29 1.6(7) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.890
# start Validation Reply Form
_vrf_PLAT094_ltb-115-002r_270_red_ref 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.67 Report
RESPONSE: This peak is a result of minor non-merohedral twinning as
evidenced by a slight splitting of the diffraction peaks. The residual Q peak is
not in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
####################################################################### 
# 
# 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_ltb-117-002r_c265_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102722'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(F6 P), 2(C10 H8 N4)'
_chemical_formula_sum            'C42 H34 F12 Fe N18 P2'
_chemical_formula_weight         1136.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 N18 P2 F12'
_chemical_oxdiff_usercomment     '265 K'
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9994(4)
_cell_length_b                   11.0389(4)
_cell_length_c                   22.5035(9)
_cell_angle_alpha                102.939(3)
_cell_angle_beta                 90.267(3)
_cell_angle_gamma                90.662(3)
_cell_volume                     2420.69(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6055
_cell_measurement_temperature    264.98(18)
_cell_measurement_theta_max      71.4790
_cell_measurement_theta_min      4.0030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.019
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 1 0.0598
0 7 -4 0.2773
0 0 -14 0.0551
0 0 14 0.0605
3 -5 10 0.2142
4 -6 -2 0.2370
-3 5 -9 0.2272
-6 0 -1 0.0664
-6 -2 0 0.0788
-6 -3 0 0.0823
-6 2 -3 0.1515
4 -5 4 0.2238

_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.117
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.4482 0.2127 1.3164 0.2776 0.7873 0.5505
-0.0239 7.1441 -4.3556 0.1922 0.5415 -0.8184
0.4262 -0.1093 -14.1609 0.9402 -0.3323 -0.0748
-0.4483 0.1435 14.1411 -0.9406 0.3324 0.0690
3.0794 -5.0524 9.8620 -0.4005 0.1428 0.9051
3.6907 -5.5385 -1.7848 0.3924 -0.1374 0.9095
-3.1846 5.1920 -9.3274 0.3583 -0.1279 -0.9248
-6.4394 -0.4345 -1.1605 -0.2844 -0.8027 -0.5242
-6.1071 -2.2835 0.0313 -0.3199 -0.9041 -0.2834
-5.9779 -2.6672 0.2919 -0.3247 -0.9179 -0.2281
-6.1124 2.3130 -2.7500 -0.1970 -0.5540 -0.8089
4.2441 -5.3954 4.2370 0.0330 0.0964 0.9948

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14363
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.000
_diffrn_reflns_theta_min         4.031
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      264.98(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -23.00   1.00    1.50    --  -42.16 -38.00 -90.00   93
  2  ω   -118.00 -17.00   1.00    1.50    --  -42.16 -77.00  30.00  101
  3  ω      2.00  83.00   1.00    1.50    --   42.16 -99.00 150.00   81
  4  ω    108.00 177.00   1.00    6.00    --  103.72 125.00 -90.00   69
  5  ω     33.00 109.00   1.00    6.00    --  103.72 -94.00-150.00   76
  6  ω     37.00 125.00   1.00    6.00    --  103.72 -30.00 -60.00   88
  7  ω     68.00 125.00   1.00    6.00    --  103.72  15.00 150.00   57
  8  ω     44.00 117.00   1.00    6.00    --  103.72-125.00 150.00   73
  9  ω     31.00 133.00   1.00    6.00    --  103.72 -77.00 -60.00  102
 10  ω     80.00 175.00   1.00    6.00    --  103.72  45.00 -30.00   95
 11  ω     41.00 131.00   1.00    6.00    --  103.72 -30.00 150.00   90
;
_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      0.0566418000
_diffrn_orient_matrix_UB_12      -0.0122893000
_diffrn_orient_matrix_UB_13      -0.0645952000
_diffrn_orient_matrix_UB_21      0.1137181000
_diffrn_orient_matrix_UB_22      0.0921429000
_diffrn_orient_matrix_UB_23      0.0261772000
_diffrn_orient_matrix_UB_31      0.0871811000
_diffrn_orient_matrix_UB_32      -0.1089336000
_diffrn_orient_matrix_UB_33      0.0087456000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7861
_reflns_number_total             9056
_reflns_odcompleteness_completeness 98.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9056
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.037
_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)+(0.0834P)²+0.9399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N14A-C31A \\sim N14B-C32B
 with sigma of 0.02
 N14A-C32A \\sim N14B-C31B
 with sigma of 0.02
 N11A-C24A \\sim N11B-C23B
 with sigma of 0.02
 N11A-C23A \\sim N11B-C24B
 with sigma of 0.02
 C28A-C29A \\sim C28B-C30B
 with sigma of 0.02
 C28A-C30A \\sim C28B-C29B
 with sigma of 0.02
 C31A-C29A \\sim C32B-C30B
 with sigma of 0.02
 C25A-C23A \\sim C26B-C24B
 with sigma of 0.02
 C25A-C27A \\sim C26B-C27B
 with sigma of 0.02
 C30A-C32A \\sim C29B-C31B
 with sigma of 0.02
 C24A-C26A \\sim C23B-C25B
 with sigma of 0.02
 C27A-C26A \\sim C27B-C25B
 with sigma of 0.02
 N14A-C29A \\sim N14B-C30B
 with sigma of 0.04
 N14A-C30A \\sim N14B-C29B
 with sigma of 0.04
 N11A-C25A \\sim N11B-C26B
 with sigma of 0.04
 N11A-C26A \\sim N11B-C25B
 with sigma of 0.04
 C28A-N13A \\sim C28B-N13B
 with sigma of 0.04
 C28A-C31A \\sim C28B-C32B
 with sigma of 0.04
 C28A-C27A \\sim C28B-C27B
 with sigma of 0.04
 C28A-C32A \\sim C28B-C31B
 with sigma of 0.04
 C28A-N12A \\sim C28B-N12B
 with sigma of 0.04
 N13A-C29A \\sim N13B-C30B
 with sigma of 0.04
 N13A-C25A \\sim N13B-C26B
 with sigma of 0.04
 N13A-C30A \\sim N13B-C29B
 with sigma of 0.04
 N13A-C27A \\sim N13B-C27B
 with sigma of 0.04
 N13A-C26A \\sim N13B-C25B
 with sigma of 0.04
 N13A-N12A \\sim N13B-N12B
 with sigma of 0.04
 C31A-C32A \\sim C32B-C31B
 with sigma of 0.04
 C29A-C30A \\sim C30B-C29B
 with sigma of 0.04
 C29A-N12A \\sim C30B-N12B
 with sigma of 0.04
 C25A-C26A \\sim C26B-C25B
 with sigma of 0.04
 C25A-N12A \\sim C26B-N12B
 with sigma of 0.04
 C30A-N12A \\sim C29B-N12B
 with sigma of 0.04
 C24A-C23A \\sim C23B-C24B
 with sigma of 0.04
 C24A-C27A \\sim C23B-C27B
 with sigma of 0.04
 C23A-C27A \\sim C24B-C27B
 with sigma of 0.04
 C27A-N12A \\sim C27B-N12B
 with sigma of 0.04
 C26A-N12A \\sim C25B-N12B
 with sigma of 0.04
 P1A-F2A \\sim P1A-F6A \\sim P1A-F5A \\sim P1A-F3A
 with sigma of 0.02
 P1A-F1A \\sim P1A-F4A
 with sigma of 0.02
 P1A-F6A \\sim P1B-F5B
 with sigma of 0.02
 P1A-F1A \\sim P1B-F1B
 with sigma of 0.02
 P1A-F3A \\sim P1B-F2B
 with sigma of 0.02
 P1A-F4A \\sim P1B-F4B
 with sigma of 0.02
 P1A-F2A \\sim P1B-F6B
 with sigma of 0.02
 P1A-F5A \\sim P1B-F3B
 with sigma of 0.02
 F6A-F1A \\sim F5B-F1B
 with sigma of 0.04
 F6A-F3A \\sim F5B-F2B
 with sigma of 0.04
 F6A-F4A \\sim F5B-F4B
 with sigma of 0.04
 F6A-F2A \\sim F5B-F6B
 with sigma of 0.04
 F6A-F5A \\sim F5B-F3B
 with sigma of 0.04
 F1A-F3A \\sim F1B-F2B
 with sigma of 0.04
 F1A-F4A \\sim F1B-F4B
 with sigma of 0.04
 F1A-F2A \\sim F1B-F6B
 with sigma of 0.04
 F1A-F5A \\sim F1B-F3B
 with sigma of 0.04
 F3A-F4A \\sim F2B-F4B
 with sigma of 0.04
 F3A-F2A \\sim F2B-F6B
 with sigma of 0.04
 F3A-F5A \\sim F2B-F3B
 with sigma of 0.04
 F4A-F2A \\sim F4B-F6B
 with sigma of 0.04
 F4A-F5A \\sim F4B-F3B
 with sigma of 0.04
 F2A-F5A \\sim F6B-F3B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(N12B) = Uanis(N13B) = Uanis(C27B) = Uanis(C28B) = Uanis(C26B) =
Uanis(C25B) = Uanis(C30B) = Uanis(C29B) = Uanis(C24B) = Uanis(C23B) =
Uanis(C32B) = Uanis(C31B) = Uanis(N11B) = Uanis(N14B) = Uanis(N13A) =
Uanis(N14A) = Uanis(C31A) = Uanis(C32A) = Uanis(C29A) = Uanis(C30A) =
Uanis(C28A) = Uanis(N12A) = Uanis(C27A) = Uanis(C25A) = Uanis(C26A) =
Uanis(C23A) = Uanis(C24A) = Uanis(N11A)
4. Others
 Sof(N12B)=Sof(C28B)=Sof(C30B)=Sof(H30B)=Sof(C32B)=Sof(H32B)=Sof(N14B)=
 Sof(C31B)=Sof(H31B)=Sof(C29B)=Sof(H29B)=Sof(N13B)=Sof(C27B)=Sof(C25B)=
 Sof(H25B)=Sof(C23B)=Sof(H23B)=Sof(N11B)=Sof(C24B)=Sof(H24B)=Sof(C26B)=
 Sof(H26B)=1-FVAR(1)
 Sof(C28A)=Sof(C30A)=Sof(H30A)=Sof(C32A)=Sof(H32A)=Sof(N14A)=Sof(C31A)=
 Sof(H31A)=Sof(C29A)=Sof(H29A)=Sof(N13A)=Sof(C27A)=Sof(C25A)=Sof(H25A)=
 Sof(C23A)=Sof(H23A)=Sof(N11A)=Sof(C24A)=Sof(H24A)=Sof(C26A)=Sof(H26A)=
 Sof(N12A)=FVAR(1)
 Sof(F3B)=Sof(P1B)=Sof(F4B)=Sof(F2B)=Sof(F5B)=Sof(F1B)=Sof(F6B)=1-FVAR(2)
 Sof(P1A)=Sof(F6A)=Sof(F1A)=Sof(F3A)=Sof(F4A)=Sof(F2A)=Sof(F5A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N1(H1), N10(H10), N6(H6), C7(H7), C5(H5A), C18(H18), C13(H13),
 C6(H6A), C16(H16), C17(H17), C39(H39), C40(H40), C35(H35), C42(H42), C10(H10A),
  C12(H12), C21(H21), C41(H41), C2(H2), C34(H34), C11(H11), C33(H33), C36(H36),
 C22(H22), C1(H1A), C30A(H30A), C32A(H32A), C31A(H31A), C29A(H29A), C25A(H25A),
 C23A(H23A), C24A(H24A), C26A(H26A), C30B(H30B), C32B(H32B), C31B(H31B),
 C29B(H29B), C25B(H25B), C23B(H23B), C24B(H24B), C26B(H26B)
5.b Fitted hexagon refined as free rotating group:
 C28A(C30A,C32A,N14A,C31A,C29A), C27A(C25A,C23A,N11A,C24A,C26A), C28B(C30B,
 C32B,N14B,C31B,C29B), C27B(C25B,C23B,N11B,C24B,C26B)
;
_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 0.25752(4) 0.49660(3) 0.25599(2) 0.04176(13) Uani 1 1 d . . . . .
P1A P 0.7535(7) 0.0691(6) 0.3741(3) 0.0611(12) Uani 0.576(9) 1 d D . P A 1
P2 P 0.27898(11) 0.80672(10) 0.06082(5) 0.0816(3) Uani 1 1 d . . . . .
N8 N 0.3450(2) 0.3859(2) 0.18361(9) 0.0459(5) Uani 1 1 d . . . . .
N9 N 0.4133(2) 0.6065(2) 0.23646(11) 0.0529(5) Uani 1 1 d . . . . .
N4 N 0.3689(2) 0.4486(2) 0.32550(11) 0.0515(5) Uani 1 1 d . . . . .
N3 N 0.1867(2) 0.6100(2) 0.33228(9) 0.0444(5) Uani 1 1 d . . . . .
N7 N 0.1414(2) 0.3347(2) 0.24156(11) 0.0551(6) Uani 1 1 d . . . . .
N2 N 0.1121(3) 0.5955(2) 0.22299(10) 0.0564(6) Uani 1 1 d . . . . .
N17 N 0.7089(3) 0.7487(2) 0.47856(14) 0.0643(7) Uani 1 1 d . . . . .
N5 N 0.4639(3) 0.3672(3) 0.33138(14) 0.0665(7) Uani 1 1 d . . . . .
H5 H 0.5019 0.3179 0.3014 0.080 Uiso 1 1 calc R U . . .
F11 F 0.3973(3) 0.8977(3) 0.05184(13) 0.1166(10) Uani 1 1 d . . . . .
C3 C 0.0554(3) 0.6874(3) 0.26416(13) 0.0515(6) Uani 1 1 d . . . . .
N1 N 0.0634(4) 0.6046(3) 0.16879(12) 0.0759(8) Uani 1 1 d . . . . .
H1 H 0.0843 0.5564 0.1346 0.091 Uiso 1 1 calc R U . . .
F8 F 0.1580(3) 0.7173(3) 0.06752(15) 0.1179(10) Uani 1 1 d . . . . .
C4 C 0.0953(3) 0.6953(2) 0.32766(12) 0.0475(6) Uani 1 1 d . . . . .
N10 N 0.4711(3) 0.7169(2) 0.26178(14) 0.0687(7) Uani 1 1 d . . . . .
H10 H 0.4390 0.7701 0.2921 0.082 Uiso 1 1 calc R U . . .
F9 F 0.2593(3) 0.7649(3) -0.00993(13) 0.1406(14) Uani 1 1 d . . . . .
N18 N 0.8731(3) 0.4555(3) 0.34865(15) 0.0739(8) Uani 1 1 d . . . . .
N15 N 0.6468(3) 1.0968(3) 0.65099(16) 0.0776(9) Uani 1 1 d . . . . .
C8 C 0.2361(3) 0.6037(3) 0.38732(12) 0.0482(6) Uani 1 1 d . . . . .
C9 C 0.3375(3) 0.5077(3) 0.38233(12) 0.0512(6) Uani 1 1 d . . . . .
N16 N 0.7759(3) 0.7790(3) 0.52628(14) 0.0695(7) Uani 1 1 d . . . . .
F7 F 0.1750(3) 0.9142(3) 0.06295(17) 0.1282(11) Uani 1 1 d . . . . .
C20 C 0.4931(3) 0.5528(3) 0.19071(13) 0.0540(6) Uani 1 1 d . . . . .
N6 N 0.0392(3) 0.2867(3) 0.26787(13) 0.0688(7) Uani 1 1 d . . . . .
H6 H -0.0070 0.3279 0.2976 0.083 Uiso 1 1 calc R U . . .
C19 C 0.4518(3) 0.4283(3) 0.15775(12) 0.0502(6) Uani 1 1 d . . . . .
F6A F 0.6993(12) 0.1428(11) 0.4361(3) 0.157(5) Uani 0.576(9) 1 d D . P A 1
C14 C 0.1840(3) 0.2408(3) 0.19714(12) 0.0506(6) Uani 1 1 d . . . . .
C15 C 0.2968(3) 0.2707(2) 0.16150(12) 0.0475(6) Uani 1 1 d . . . . .
C7 C 0.1933(3) 0.6843(3) 0.44011(13) 0.0580(7) Uani 1 1 d . . . . .
H7 H 0.2278 0.6795 0.4780 0.070 Uiso 1 1 calc R U . . .
C5 C 0.0479(3) 0.7786(3) 0.37887(14) 0.0563(7) Uani 1 1 d . . . . .
H5A H -0.0159 0.8373 0.3753 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5117(3) 0.3549(3) 0.10693(13) 0.0609(7) Uani 1 1 d . . . . .
H18 H 0.5848 0.3847 0.0889 0.073 Uiso 1 1 calc R U . . .
C38 C 0.7633(3) 0.6441(3) 0.43647(16) 0.0605(7) Uani 1 1 d . . . . .
C13 C 0.1104(3) 0.1326(3) 0.19598(16) 0.0666(8) Uani 1 1 d . . . . .
H13 H 0.1209 0.0550 0.1701 0.080 Uiso 1 1 calc R U . . .
C6 C 0.0988(3) 0.7713(3) 0.43544(13) 0.0605(7) Uani 1 1 d . . . . .
H6A H 0.0688 0.8257 0.4704 0.073 Uiso 1 1 calc R U . . .
C16 C 0.3528(3) 0.1933(3) 0.11101(13) 0.0551(7) Uani 1 1 d . . . . .
H16 H 0.3184 0.1137 0.0958 0.066 Uiso 1 1 calc R U . . .
C37 C 0.7266(3) 0.8877(3) 0.56727(16) 0.0640(8) Uani 1 1 d . . . . .
C17 C 0.4612(3) 0.2371(3) 0.08370(13) 0.0617(7) Uani 1 1 d . . . . .
H17 H 0.5001 0.1870 0.0496 0.074 Uiso 1 1 calc R U . . .
C39 C 0.7335(4) 0.6333(3) 0.37580(17) 0.0708(8) Uani 1 1 d . . . . .
H39 H 0.6751 0.6880 0.3634 0.085 Uiso 1 1 calc R U . . .
F12 F 0.2961(4) 0.8558(5) 0.13130(15) 0.1700(18) Uani 1 1 d . . . . .
C40 C 0.8428(4) 0.5565(3) 0.45349(18) 0.0703(8) Uani 1 1 d . . . . .
H40 H 0.8612 0.5597 0.4944 0.084 Uiso 1 1 calc R U . . .
C35 C 0.6482(3) 0.9739(3) 0.54905(18) 0.0698(8) Uani 1 1 d . . . . .
H35 H 0.6212 0.9631 0.5086 0.084 Uiso 1 1 calc R U . . .
C42 C 0.8946(4) 0.4634(3) 0.4079(2) 0.0761(10) Uani 1 1 d . . . . .
H42 H 0.9471 0.4032 0.4193 0.091 Uiso 1 1 calc R U . . .
C10 C 0.4130(3) 0.4621(4) 0.42408(17) 0.0715(9) Uani 1 1 d . . . . .
H10A H 0.4106 0.4871 0.4664 0.086 Uiso 1 1 calc R U . . .
C12 C 0.0186(4) 0.1664(4) 0.24185(18) 0.0769(10) Uani 1 1 d . . . . .
H12 H -0.0464 0.1147 0.2529 0.092 Uiso 1 1 calc R U . . .
C21 C 0.6029(4) 0.6306(4) 0.18773(18) 0.0780(10) Uani 1 1 d . . . . .
H21 H 0.6733 0.6157 0.1603 0.094 Uiso 1 1 calc R U . . .
C41 C 0.7928(4) 0.5389(3) 0.33372(18) 0.0750(9) Uani 1 1 d . . . . .
H41 H 0.7753 0.5336 0.2926 0.090 Uiso 1 1 calc R U . . .
C2 C -0.0298(4) 0.7549(4) 0.23504(18) 0.0753(9) Uani 1 1 d . . . . .
H2 H -0.0808 0.8232 0.2528 0.090 Uiso 1 1 calc R U . . .
C34 C 0.7248(4) 1.0134(4) 0.6673(2) 0.0849(11) Uani 1 1 d . . . . .
H34 H 0.7523 1.0275 0.7078 0.102 Uiso 1 1 calc R U . . .
F1A F 0.7807(10) 0.1946(6) 0.3557(5) 0.151(4) Uani 0.576(9) 1 d D . P A 1
C11 C 0.4915(4) 0.3732(4) 0.3901(2) 0.0800(10) Uani 1 1 d . . . . .
H11 H 0.5534 0.3251 0.4051 0.096 Uiso 1 1 calc R U . . .
F10 F 0.3833(4) 0.7028(3) 0.0566(3) 0.184(2) Uani 1 1 d . . . . .
C33 C 0.6101(4) 1.0772(3) 0.5923(2) 0.0772(10) Uani 1 1 d . . . . .
H33 H 0.5566 1.1356 0.5800 0.093 Uiso 1 1 calc R U . . .
C36 C 0.7677(4) 0.9069(4) 0.62769(19) 0.0810(10) Uani 1 1 d . . . . .
H36 H 0.8220 0.8503 0.6410 0.097 Uiso 1 1 calc R U . . .
C22 C 0.5849(4) 0.7328(4) 0.2336(2) 0.0813(11) Uani 1 1 d . . . . .
H22 H 0.6419 0.8016 0.2435 0.098 Uiso 1 1 calc R U . . .
C1 C -0.0222(4) 0.6989(5) 0.17491(19) 0.0891(12) Uani 1 1 d . . . . .
H1A H -0.0685 0.7221 0.1434 0.107 Uiso 1 1 calc R U . . .
C28A C 0.6734(7) 1.0091(4) 0.1444(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
C30A C 0.7419(6) 1.1210(6) 0.1487(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
H30A H 0.8140 1.1254 0.1233 0.100 Uiso 0.500(5) 1 calc R U P B 1
C32A C 0.7028(7) 1.2264(4) 0.1911(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
H32A H 0.7487 1.3013 0.1940 0.100 Uiso 0.500(5) 1 calc R U P B 1
N14A N 0.5950(8) 1.2198(5) 0.2291(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
C31A C 0.5265(6) 1.1079(6) 0.2247(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
H31A H 0.4544 1.1035 0.2502 0.100 Uiso 0.500(5) 1 calc R U P B 1
C29A C 0.5656(7) 1.0025(4) 0.1824(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
H29A H 0.5197 0.9276 0.1795 0.100 Uiso 0.500(5) 1 calc R U P B 1
F3A F 0.8063(12) -0.0006(8) 0.3110(4) 0.167(5) Uani 0.576(9) 1 d D . P A 1
N13A N 0.7103(8) 0.8949(7) 0.1051(3) 0.0833(4) Uani 0.500(5) 1 d D . P B 1
F4A F 0.7239(10) -0.0590(6) 0.3890(5) 0.124(3) Uani 0.576(9) 1 d D . P A 1
F2A F 0.6100(5) 0.0708(8) 0.3482(3) 0.117(2) Uani 0.576(9) 1 d D . P A 1
C27A C 0.8193(7) 0.7949(5) 0.0241(2) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
C25A C 0.7477(6) 0.6853(6) 0.0220(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
H25A H 0.6808 0.6828 0.0503 0.100 Uiso 0.500(5) 1 calc R U P B 1
C23A C 0.7761(8) 0.5795(5) -0.0224(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
H23A H 0.7282 0.5062 -0.0238 0.100 Uiso 0.500(5) 1 calc R U P B 1
N11A N 0.8761(8) 0.5833(6) -0.0647(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
C24A C 0.9476(7) 0.6929(7) -0.0626(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
H24A H 1.0145 0.6954 -0.0909 0.100 Uiso 0.500(5) 1 calc R U P B 1
C26A C 0.9193(6) 0.7987(5) -0.0182(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 1
H26A H 0.9672 0.8720 -0.0167 0.100 Uiso 0.500(5) 1 calc R U P B 1
F5A F 0.8961(6) 0.0728(11) 0.4023(5) 0.183(5) Uani 0.576(9) 1 d D . P A 1
N12A N 0.7910(8) 0.9078(7) 0.0657(3) 0.0833(4) Uani 0.500(5) 1 d D . P B 1
N12B N 0.7301(8) 0.8451(7) 0.0838(3) 0.0833(4) Uani 0.500(5) 1 d D . P B 2
C28B C 0.6973(7) 1.0342(5) 0.1384(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
C30B C 0.7513(6) 1.1532(6) 0.1574(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
H30B H 0.8273 1.1760 0.1387 0.100 Uiso 0.500(5) 1 calc R U P B 2
C32B C 0.6917(7) 1.2382(4) 0.2045(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
H32B H 0.7279 1.3179 0.2173 0.100 Uiso 0.500(5) 1 calc R U P B 2
N14B N 0.5782(7) 1.2042(5) 0.2326(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
C31B C 0.5242(6) 1.0851(6) 0.2135(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
H31B H 0.4482 1.0623 0.2323 0.100 Uiso 0.500(5) 1 calc R U P B 2
C29B C 0.5837(7) 1.0001(4) 0.1664(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
H29B H 0.5476 0.9205 0.1537 0.100 Uiso 0.500(5) 1 calc R U P B 2
N13B N 0.7599(8) 0.9534(7) 0.0869(3) 0.0833(4) Uani 0.500(5) 1 d D . P B 2
C27B C 0.7868(7) 0.7620(5) 0.0329(2) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
C25B C 0.7178(6) 0.6496(6) 0.0148(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
H25B H 0.6413 0.6345 0.0355 0.100 Uiso 0.500(5) 1 calc R U P B 2
C23B C 0.7632(8) 0.5598(5) -0.0343(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
H23B H 0.7170 0.4846 -0.0464 0.100 Uiso 0.500(5) 1 calc R U P B 2
N11B N 0.8775(8) 0.5824(6) -0.0652(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
C24B C 0.9465(6) 0.6947(7) -0.0470(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
H24B H 1.0230 0.7098 -0.0677 0.100 Uiso 0.500(5) 1 calc R U P B 2
C26B C 0.9011(6) 0.7846(5) 0.0020(3) 0.0833(4) Uani 0.500(5) 1 d DG . P B 2
H26B H 0.9473 0.8597 0.0142 0.100 Uiso 0.500(5) 1 calc R U P B 2
F3B F 0.8895(11) 0.0120(11) 0.3349(5) 0.118(4) Uani 0.424(9) 1 d D . P A 2
P1B P 0.7780(9) 0.0720(8) 0.3806(3) 0.0553(14) Uani 0.424(9) 1 d D . P A 2
F4B F 0.8228(14) -0.0067(10) 0.4263(4) 0.120(4) Uani 0.424(9) 1 d D . P A 2
F2B F 0.6778(16) -0.0312(14) 0.3501(7) 0.211(8) Uani 0.424(9) 1 d D . P A 2
F5B F 0.8784(11) 0.1733(10) 0.4127(4) 0.138(4) Uani 0.424(9) 1 d D . P A 2
F1B F 0.7388(15) 0.1557(13) 0.3369(5) 0.163(7) Uani 0.424(9) 1 d D . P A 2
F6B F 0.6691(11) 0.1325(10) 0.4283(5) 0.109(4) Uani 0.424(9) 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 N8 2.015(2) . ?
Fe1 N9 2.071(2) . ?
Fe1 N4 2.083(2) . ?
Fe1 N3 2.022(2) . ?
Fe1 N7 2.083(3) . ?
Fe1 N2 2.061(3) . ?
P1A F6A 1.553(8) . ?
P1A F1A 1.552(8) . ?
P1A F3A 1.553(8) . ?
P1A F4A 1.550(7) . ?
P1A F2A 1.548(8) . ?
P1A F5A 1.555(7) . ?
P2 F11 1.586(3) . ?
P2 F8 1.581(3) . ?
P2 F9 1.566(3) . ?
P2 F7 1.580(3) . ?
P2 F12 1.565(4) . ?
P2 F10 1.547(4) . ?
N8 C19 1.347(4) . ?
N8 C15 1.341(4) . ?
N9 N10 1.347(3) . ?
N9 C20 1.339(4) . ?
N4 N5 1.340(3) . ?
N4 C9 1.340(4) . ?
N3 C4 1.340(3) . ?
N3 C8 1.348(3) . ?
N7 N6 1.345(4) . ?
N7 C14 1.343(3) . ?
N2 C3 1.344(4) . ?
N2 N1 1.336(4) . ?
N17 N16 1.241(4) . ?
N17 C38 1.434(4) . ?
N5 H5 0.8600 . ?
N5 C11 1.336(5) . ?
C3 C4 1.465(4) . ?
C3 C2 1.392(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.338(5) . ?
C4 C5 1.393(4) . ?
N10 H10 0.8600 . ?
N10 C22 1.334(5) . ?
N18 C42 1.334(5) . ?
N18 C41 1.326(5) . ?
N15 C34 1.325(5) . ?
N15 C33 1.339(5) . ?
C8 C9 1.461(4) . ?
C8 C7 1.388(4) . ?
C9 C10 1.386(4) . ?
N16 C37 1.434(4) . ?
C20 C19 1.462(4) . ?
C20 C21 1.396(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.339(5) . ?
C19 C18 1.388(4) . ?
C14 C15 1.464(4) . ?
C14 C13 1.390(4) . ?
C15 C16 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(5) . ?
C5 H5A 0.9300 . ?
C5 C6 1.388(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.377(5) . ?
C38 C39 1.375(5) . ?
C38 C40 1.376(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.376(5) . ?
C6 H6A 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.384(5) . ?
C37 C35 1.370(5) . ?
C37 C36 1.388(5) . ?
C17 H17 0.9300 . ?
C39 H39 0.9300 . ?
C39 C41 1.382(5) . ?
C40 H40 0.9300 . ?
C40 C42 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C33 1.381(5) . ?
C42 H42 0.9300 . ?
C10 H10A 0.9300 . ?
C10 C11 1.361(6) . ?
C12 H12 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.362(6) . ?
C41 H41 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.359(6) . ?
C34 H34 0.9300 . ?
C34 C36 1.381(5) . ?
C11 H11 0.9300 . ?
C33 H33 0.9300 . ?
C36 H36 0.9300 . ?
C22 H22 0.9300 . ?
C1 H1A 0.9300 . ?
C28A C30A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A N13A 1.422(8) . ?
C30A H30A 0.9300 . ?
C30A C32A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A N14A 1.3900 . ?
N14A C31A 1.3900 . ?
C31A H31A 0.9300 . ?
C31A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
N13A N12A 1.232(11) . ?
C27A C25A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A N12A 1.412(8) . ?
C25A H25A 0.9300 . ?
C25A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A N11A 1.3900 . ?
N11A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
N12B N13B 1.216(11) . ?
N12B C27B 1.422(8) . ?
C28B C30B 1.3900 . ?
C28B C29B 1.3900 . ?
C28B N13B 1.444(8) . ?
C30B H30B 0.9300 . ?
C30B C32B 1.3900 . ?
C32B H32B 0.9300 . ?
C32B N14B 1.3900 . ?
N14B C31B 1.3900 . ?
C31B H31B 0.9300 . ?
C31B C29B 1.3900 . ?
C29B H29B 0.9300 . ?
C27B C25B 1.3900 . ?
C27B C26B 1.3900 . ?
C25B H25B 0.9300 . ?
C25B C23B 1.3900 . ?
C23B H23B 0.9300 . ?
C23B N11B 1.3900 . ?
N11B C24B 1.3900 . ?
C24B H24B 0.9300 . ?
C24B C26B 1.3900 . ?
C26B H26B 0.9300 . ?
F3B P1B 1.568(9) . ?
P1B F4B 1.555(9) . ?
P1B F2B 1.545(9) . ?
P1B F5B 1.546(9) . ?
P1B F1B 1.545(9) . ?
P1B F6B 1.579(8) . ?

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
N8 Fe1 N9 76.95(9) . . ?
N8 Fe1 N4 99.15(9) . . ?
N8 Fe1 N3 174.69(9) . . ?
N8 Fe1 N7 76.90(9) . . ?
N8 Fe1 N2 107.41(9) . . ?
N9 Fe1 N4 91.17(10) . . ?
N9 Fe1 N7 153.85(9) . . ?
N3 Fe1 N9 99.75(9) . . ?
N3 Fe1 N4 76.63(9) . . ?
N3 Fe1 N7 106.34(9) . . ?
N3 Fe1 N2 76.82(9) . . ?
N7 Fe1 N4 93.16(10) . . ?
N2 Fe1 N9 94.07(10) . . ?
N2 Fe1 N4 153.44(9) . . ?
N2 Fe1 N7 93.49(10) . . ?
F6A P1A F3A 177.9(8) . . ?
F6A P1A F5A 90.1(7) . . ?
F1A P1A F6A 88.9(7) . . ?
F1A P1A F3A 89.3(6) . . ?
F1A P1A F5A 90.8(7) . . ?
F3A P1A F5A 90.9(6) . . ?
F4A P1A F6A 93.4(7) . . ?
F4A P1A F1A 177.1(7) . . ?
F4A P1A F3A 88.4(6) . . ?
F4A P1A F5A 91.1(6) . . ?
F2A P1A F6A 87.5(5) . . ?
F2A P1A F1A 88.1(5) . . ?
F2A P1A F3A 91.5(6) . . ?
F2A P1A F4A 90.1(5) . . ?
F2A P1A F5A 177.4(7) . . ?
F8 P2 F11 177.7(2) . . ?
F9 P2 F11 90.49(16) . . ?
F9 P2 F8 87.67(17) . . ?
F9 P2 F7 90.0(2) . . ?
F7 P2 F11 90.21(18) . . ?
F7 P2 F8 88.43(17) . . ?
F12 P2 F11 88.26(19) . . ?
F12 P2 F8 93.5(2) . . ?
F12 P2 F9 176.9(3) . . ?
F12 P2 F7 87.1(2) . . ?
F10 P2 F11 88.27(19) . . ?
F10 P2 F8 93.04(19) . . ?
F10 P2 F9 88.4(3) . . ?
F10 P2 F7 177.8(3) . . ?
F10 P2 F12 94.4(3) . . ?
C19 N8 Fe1 119.63(18) . . ?
C15 N8 Fe1 119.90(18) . . ?
C15 N8 C19 120.5(2) . . ?
N10 N9 Fe1 137.6(2) . . ?
C20 N9 Fe1 115.82(18) . . ?
C20 N9 N10 106.0(3) . . ?
N5 N4 Fe1 138.2(2) . . ?
C9 N4 Fe1 115.76(18) . . ?
C9 N4 N5 105.9(2) . . ?
C4 N3 Fe1 119.72(17) . . ?
C4 N3 C8 120.3(2) . . ?
C8 N3 Fe1 119.94(18) . . ?
N6 N7 Fe1 139.0(2) . . ?
C14 N7 Fe1 115.35(19) . . ?
C14 N7 N6 105.2(3) . . ?
C3 N2 Fe1 116.00(18) . . ?
N1 N2 Fe1 137.7(2) . . ?
N1 N2 C3 105.9(3) . . ?
N16 N17 C38 112.6(3) . . ?
N4 N5 H5 124.6 . . ?
C11 N5 N4 110.9(3) . . ?
C11 N5 H5 124.6 . . ?
N2 C3 C4 115.3(2) . . ?
N2 C3 C2 110.1(3) . . ?
C2 C3 C4 134.6(3) . . ?
N2 N1 H1 124.6 . . ?
N2 N1 C1 110.9(3) . . ?
C1 N1 H1 124.6 . . ?
N3 C4 C3 111.7(2) . . ?
N3 C4 C5 121.6(3) . . ?
C5 C4 C3 126.7(3) . . ?
N9 N10 H10 124.5 . . ?
C22 N10 N9 110.9(3) . . ?
C22 N10 H10 124.5 . . ?
C41 N18 C42 117.1(3) . . ?
C34 N15 C33 117.6(3) . . ?
N3 C8 C9 111.8(2) . . ?
N3 C8 C7 121.0(3) . . ?
C7 C8 C9 127.2(3) . . ?
N4 C9 C8 115.8(2) . . ?
N4 C9 C10 109.9(3) . . ?
C10 C9 C8 134.3(3) . . ?
N17 N16 C37 113.0(3) . . ?
N9 C20 C19 115.5(2) . . ?
N9 C20 C21 109.7(3) . . ?
C21 C20 C19 134.7(3) . . ?
N7 N6 H6 124.3 . . ?
C12 N6 N7 111.3(3) . . ?
C12 N6 H6 124.3 . . ?
N8 C19 C20 111.8(2) . . ?
N8 C19 C18 120.7(3) . . ?
C18 C19 C20 127.5(3) . . ?
N7 C14 C15 115.5(2) . . ?
N7 C14 C13 111.1(3) . . ?
C13 C14 C15 133.4(3) . . ?
N8 C15 C14 112.1(2) . . ?
N8 C15 C16 121.3(3) . . ?
C16 C15 C14 126.6(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C4 C5 H5A 121.1 . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 H5A 121.1 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 H18 120.5 . . ?
C39 C38 N17 116.8(3) . . ?
C39 C38 C40 119.3(3) . . ?
C40 C38 N17 123.9(3) . . ?
C14 C13 H13 127.8 . . ?
C12 C13 C14 104.4(3) . . ?
C12 C13 H13 127.8 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 H16 120.8 . . ?
C35 C37 N16 123.4(3) . . ?
C35 C37 C36 119.8(3) . . ?
C36 C37 N16 116.7(3) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C38 C39 H39 120.9 . . ?
C38 C39 C41 118.2(4) . . ?
C41 C39 H39 120.9 . . ?
C38 C40 H40 121.0 . . ?
C38 C40 C42 118.1(4) . . ?
C42 C40 H40 121.0 . . ?
C37 C35 H35 120.8 . . ?
C37 C35 C33 118.4(4) . . ?
C33 C35 H35 120.8 . . ?
N18 C42 C40 123.5(4) . . ?
N18 C42 H42 118.3 . . ?
C40 C42 H42 118.3 . . ?
C9 C10 H10A 127.3 . . ?
C11 C10 C9 105.4(3) . . ?
C11 C10 H10A 127.3 . . ?
N6 C12 C13 108.0(3) . . ?
N6 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
C20 C21 H21 127.4 . . ?
C22 C21 C20 105.3(3) . . ?
C22 C21 H21 127.4 . . ?
N18 C41 C39 123.8(4) . . ?
N18 C41 H41 118.1 . . ?
C39 C41 H41 118.1 . . ?
C3 C2 H2 127.6 . . ?
C1 C2 C3 104.8(3) . . ?
C1 C2 H2 127.6 . . ?
N15 C34 H34 118.0 . . ?
N15 C34 C36 123.9(4) . . ?
C36 C34 H34 118.0 . . ?
N5 C11 C10 107.9(3) . . ?
N5 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
N15 C33 C35 122.9(4) . . ?
N15 C33 H33 118.5 . . ?
C35 C33 H33 118.5 . . ?
C37 C36 H36 121.3 . . ?
C34 C36 C37 117.3(4) . . ?
C34 C36 H36 121.3 . . ?
N10 C22 C21 108.0(3) . . ?
N10 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
N1 C1 C2 108.4(3) . . ?
N1 C1 H1A 125.8 . . ?
C2 C1 H1A 125.8 . . ?
C30A C28A C29A 120.0 . . ?
C30A C28A N13A 124.2(5) . . ?
C29A C28A N13A 115.7(5) . . ?
C28A C30A H30A 120.0 . . ?
C28A C30A C32A 120.0 . . ?
C32A C30A H30A 120.0 . . ?
C30A C32A H32A 120.0 . . ?
N14A C32A C30A 120.0 . . ?
N14A C32A H32A 120.0 . . ?
C32A N14A C31A 120.0 . . ?
N14A C31A H31A 120.0 . . ?
N14A C31A C29A 120.0 . . ?
C29A C31A H31A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C31A C29A C28A 120.0 . . ?
C31A C29A H29A 120.0 . . ?
N12A N13A C28A 113.4(8) . . ?
C25A C27A C26A 120.0 . . ?
C25A C27A N12A 123.1(5) . . ?
C26A C27A N12A 116.8(5) . . ?
C27A C25A H25A 120.0 . . ?
C23A C25A C27A 120.0 . . ?
C23A C25A H25A 120.0 . . ?
C25A C23A H23A 120.0 . . ?
N11A C23A C25A 120.0 . . ?
N11A C23A H23A 120.0 . . ?
C23A N11A C24A 120.0 . . ?
N11A C24A H24A 120.0 . . ?
N11A C24A C26A 120.0 . . ?
C26A C24A H24A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C24A C26A C27A 120.0 . . ?
C24A C26A H26A 120.0 . . ?
N13A N12A C27A 112.9(8) . . ?
N13B N12B C27B 113.5(8) . . ?
C30B C28B C29B 120.0 . . ?
C30B C28B N13B 116.8(5) . . ?
C29B C28B N13B 123.1(5) . . ?
C28B C30B H30B 120.0 . . ?
C28B C30B C32B 120.0 . . ?
C32B C30B H30B 120.0 . . ?
C30B C32B H32B 120.0 . . ?
N14B C32B C30B 120.0 . . ?
N14B C32B H32B 120.0 . . ?
C32B N14B C31B 120.0 . . ?
N14B C31B H31B 120.0 . . ?
C29B C31B N14B 120.0 . . ?
C29B C31B H31B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C31B C29B C28B 120.0 . . ?
C31B C29B H29B 120.0 . . ?
N12B N13B C28B 111.4(8) . . ?
C25B C27B N12B 114.2(5) . . ?
C25B C27B C26B 120.0 . . ?
C26B C27B N12B 125.8(5) . . ?
C27B C25B H25B 120.0 . . ?
C27B C25B C23B 120.0 . . ?
C23B C25B H25B 120.0 . . ?
C25B C23B H23B 120.0 . . ?
N11B C23B C25B 120.0 . . ?
N11B C23B H23B 120.0 . . ?
C23B N11B C24B 120.0 . . ?
N11B C24B H24B 120.0 . . ?
N11B C24B C26B 120.0 . . ?
C26B C24B H24B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C24B C26B C27B 120.0 . . ?
C24B C26B H26B 120.0 . . ?
F3B P1B F6B 178.1(9) . . ?
F4B P1B F3B 90.4(6) . . ?
F4B P1B F6B 88.1(6) . . ?
F2B P1B F3B 90.4(8) . . ?
F2B P1B F4B 90.8(8) . . ?
F2B P1B F5B 178.2(10) . . ?
F2B P1B F1B 92.3(10) . . ?
F2B P1B F6B 90.9(8) . . ?
F5B P1B F3B 90.1(7) . . ?
F5B P1B F4B 87.5(7) . . ?
F5B P1B F6B 88.6(7) . . ?
F1B P1B F3B 89.6(7) . . ?
F1B P1B F4B 176.9(10) . . ?
F1B P1B F5B 89.4(8) . . ?
F1B P1B F6B 91.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 C19 C20 3.3(3) . . . . ?
Fe1 N8 C19 C18 -178.4(2) . . . . ?
Fe1 N8 C15 C14 -2.1(3) . . . . ?
Fe1 N8 C15 C16 178.6(2) . . . . ?
Fe1 N9 N10 C22 169.6(3) . . . . ?
Fe1 N9 C20 C19 5.2(3) . . . . ?
Fe1 N9 C20 C21 -172.2(2) . . . . ?
Fe1 N4 N5 C11 -175.2(3) . . . . ?
Fe1 N4 C9 C8 -4.1(3) . . . . ?
Fe1 N4 C9 C10 176.5(2) . . . . ?
Fe1 N3 C4 C3 2.7(3) . . . . ?
Fe1 N3 C4 C5 -177.3(2) . . . . ?
Fe1 N3 C8 C9 -1.2(3) . . . . ?
Fe1 N3 C8 C7 177.2(2) . . . . ?
Fe1 N7 N6 C12 -170.5(3) . . . . ?
Fe1 N7 C14 C15 -6.2(3) . . . . ?
Fe1 N7 C14 C13 172.6(2) . . . . ?
Fe1 N2 C3 C4 -6.2(3) . . . . ?
Fe1 N2 C3 C2 173.6(2) . . . . ?
Fe1 N2 N1 C1 -171.7(3) . . . . ?
N8 C19 C18 C17 -0.7(5) . . . . ?
N8 C15 C16 C17 0.4(4) . . . . ?
N9 N10 C22 C21 0.6(4) . . . . ?
N9 C20 C19 N8 -5.5(4) . . . . ?
N9 C20 C19 C18 176.4(3) . . . . ?
N9 C20 C21 C22 -0.1(4) . . . . ?
N4 N5 C11 C10 -0.6(4) . . . . ?
N4 C9 C10 C11 0.1(4) . . . . ?
N3 C4 C5 C6 0.3(4) . . . . ?
N3 C8 C9 N4 3.5(4) . . . . ?
N3 C8 C9 C10 -177.3(3) . . . . ?
N3 C8 C7 C6 0.1(4) . . . . ?
N7 N6 C12 C13 -0.3(4) . . . . ?
N7 C14 C15 N8 5.4(3) . . . . ?
N7 C14 C15 C16 -175.3(3) . . . . ?
N7 C14 C13 C12 0.9(4) . . . . ?
N2 C3 C4 N3 2.4(4) . . . . ?
N2 C3 C4 C5 -177.5(3) . . . . ?
N2 C3 C2 C1 0.3(4) . . . . ?
N2 N1 C1 C2 0.5(5) . . . . ?
N17 N16 C37 C35 -22.0(5) . . . . ?
N17 N16 C37 C36 161.2(3) . . . . ?
N17 C38 C39 C41 175.1(3) . . . . ?
N17 C38 C40 C42 -176.7(3) . . . . ?
N5 N4 C9 C8 179.0(2) . . . . ?
N5 N4 C9 C10 -0.4(3) . . . . ?
C3 N2 N1 C1 -0.3(4) . . . . ?
C3 C4 C5 C6 -179.8(3) . . . . ?
C3 C2 C1 N1 -0.5(5) . . . . ?
N1 N2 C3 C4 -179.8(2) . . . . ?
N1 N2 C3 C2 0.0(4) . . . . ?
C4 N3 C8 C9 -178.0(2) . . . . ?
C4 N3 C8 C7 0.4(4) . . . . ?
C4 C3 C2 C1 -179.9(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
N10 N9 C20 C19 177.9(2) . . . . ?
N10 N9 C20 C21 0.4(4) . . . . ?
N15 C34 C36 C37 0.4(7) . . . . ?
C8 N3 C4 C3 179.5(2) . . . . ?
C8 N3 C4 C5 -0.5(4) . . . . ?
C8 C9 C10 C11 -179.2(3) . . . . ?
C8 C7 C6 C5 -0.3(5) . . . . ?
C9 N4 N5 C11 0.6(4) . . . . ?
C9 C8 C7 C6 178.2(3) . . . . ?
C9 C10 C11 N5 0.3(4) . . . . ?
N16 N17 C38 C39 -154.7(3) . . . . ?
N16 N17 C38 C40 24.9(4) . . . . ?
N16 C37 C35 C33 -177.9(3) . . . . ?
N16 C37 C36 C34 177.8(4) . . . . ?
C20 N9 N10 C22 -0.6(4) . . . . ?
C20 C19 C18 C17 177.2(3) . . . . ?
C20 C21 C22 N10 -0.3(4) . . . . ?
N6 N7 C14 C15 -179.9(2) . . . . ?
N6 N7 C14 C13 -1.1(3) . . . . ?
C19 N8 C15 C14 177.9(2) . . . . ?
C19 N8 C15 C16 -1.4(4) . . . . ?
C19 C20 C21 C22 -176.8(3) . . . . ?
C19 C18 C17 C16 -0.3(5) . . . . ?
C14 N7 N6 C12 0.9(4) . . . . ?
C14 C15 C16 C17 -178.9(3) . . . . ?
C14 C13 C12 N6 -0.3(4) . . . . ?
C15 N8 C19 C20 -176.7(2) . . . . ?
C15 N8 C19 C18 1.6(4) . . . . ?
C15 C14 C13 C12 179.4(3) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C7 C8 C9 N4 -174.8(3) . . . . ?
C7 C8 C9 C10 4.5(6) . . . . ?
C38 N17 N16 C37 176.7(3) . . . . ?
C38 C39 C41 N18 2.4(6) . . . . ?
C38 C40 C42 N18 1.1(6) . . . . ?
C13 C14 C15 N8 -173.0(3) . . . . ?
C13 C14 C15 C16 6.3(5) . . . . ?
C37 C35 C33 N15 0.2(6) . . . . ?
C39 C38 C40 C42 2.8(5) . . . . ?
C40 C38 C39 C41 -4.5(5) . . . . ?
C35 C37 C36 C34 0.9(6) . . . . ?
C42 N18 C41 C39 1.3(6) . . . . ?
C21 C20 C19 N8 171.1(3) . . . . ?
C21 C20 C19 C18 -7.0(6) . . . . ?
C41 N18 C42 C40 -3.1(6) . . . . ?
C2 C3 C4 N3 -177.4(3) . . . . ?
C2 C3 C4 C5 2.7(6) . . . . ?
C34 N15 C33 C35 1.1(6) . . . . ?
C33 N15 C34 C36 -1.4(6) . . . . ?
C36 C37 C35 C33 -1.3(5) . . . . ?
C28A C30A C32A N14A 0.0 . . . . ?
C28A N13A N12A C27A -175.5(6) . . . . ?
C30A C28A C29A C31A 0.0 . . . . ?
C30A C28A N13A N12A -14.7(9) . . . . ?
C30A C32A N14A C31A 0.0 . . . . ?
C32A N14A C31A C29A 0.0 . . . . ?
N14A C31A C29A C28A 0.0 . . . . ?
C29A C28A C30A C32A 0.0 . . . . ?
C29A C28A N13A N12A 169.0(6) . . . . ?
N13A C28A C30A C32A -176.2(8) . . . . ?
N13A C28A C29A C31A 176.5(7) . . . . ?
C27A C25A C23A N11A 0.0 . . . . ?
C25A C27A C26A C24A 0.0 . . . . ?
C25A C27A N12A N13A 9.8(9) . . . . ?
C25A C23A N11A C24A 0.0 . . . . ?
C23A N11A C24A C26A 0.0 . . . . ?
N11A C24A C26A C27A 0.0 . . . . ?
C26A C27A C25A C23A 0.0 . . . . ?
C26A C27A N12A N13A -173.8(5) . . . . ?
N12A C27A C25A C23A 176.3(7) . . . . ?
N12A C27A C26A C24A -176.5(6) . . . . ?
N12B C27B C25B C23B -179.7(6) . . . . ?
N12B C27B C26B C24B 179.6(7) . . . . ?
C28B C30B C32B N14B 0.0 . . . . ?
C30B C28B C29B C31B 0.0 . . . . ?
C30B C28B N13B N12B 162.2(6) . . . . ?
C30B C32B N14B C31B 0.0 . . . . ?
C32B N14B C31B C29B 0.0 . . . . ?
N14B C31B C29B C28B 0.0 . . . . ?
C29B C28B C30B C32B 0.0 . . . . ?
C29B C28B N13B N12B -21.4(9) . . . . ?
N13B N12B C27B C25B -156.7(6) . . . . ?
N13B N12B C27B C26B 23.6(9) . . . . ?
N13B C28B C30B C32B 176.6(7) . . . . ?
N13B C28B C29B C31B -176.3(8) . . . . ?
C27B N12B N13B C28B 178.5(6) . . . . ?
C27B C25B C23B N11B 0.0 . . . . ?
C25B C27B C26B C24B 0.0 . . . . ?
C25B C23B N11B C24B 0.0 . . . . ?
C23B N11B C24B C26B 0.0 . . . . ?
N11B C24B C26B C27B 0.0 . . . . ?
C26B C27B C25B C23B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# 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_ltb-63-002_redmi_refprac
_database_code_depnum_ccdc_archive 'CCDC 2102715'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(B F4), 2(C12 H12 N2)'
_chemical_formula_sum            'C46 H42 B2 F8 Fe N14'
_chemical_formula_weight         1020.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C34 H40 N14 B2 F8'
_chemical_oxdiff_usercomment     '150 K'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   22.0537(2)
_cell_length_b                   9.57810(10)
_cell_length_c                   22.3969(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.8910(10)
_cell_angle_gamma                90
_cell_volume                     4674.11(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12667
_cell_measurement_temperature    149(1)
_cell_measurement_theta_max      72.9710
_cell_measurement_theta_min      3.9750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.308
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -3 -7 0.0962
6 4 -10 0.0325
9 1 10 0.0995
-5 -4 10 0.0317
-10 -4 8 0.0379
8 -5 -5 0.0248
10 4 -8 0.0519
-8 5 5 0.0566

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.065
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
-9.9855 -2.5686 -6.8367 -0.5958 -0.6298 0.4985
5.5711 4.2384 -9.7782 -0.2241 -0.2345 -0.9459
8.5404 1.3973 9.7215 0.6682 0.7056 -0.2360
-5.4846 -4.2212 9.8618 0.2303 0.2410 0.9428
-10.0064 -3.6280 7.5169 -0.1480 0.1422 0.9787
7.9751 -4.9152 -4.9005 0.7151 -0.6773 0.1729
10.0976 3.5672 -7.5723 0.1566 -0.1503 -0.9762
-8.1991 4.8259 5.0699 -0.7178 0.6799 -0.1500

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25568
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.144
_diffrn_reflns_theta_min         3.996
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    5.00    --  -42.16  57.00-150.00  101
  2  ω   -116.00 -18.00   1.00    5.00    --  -42.16 -38.00 -60.00   98
  3  ω   -115.00 -14.00   1.00    5.00    --  -42.16 -57.00  60.00  101
  4  ω      1.00  83.00   1.00    5.00    --   42.16 -99.00 -60.00   82
  5  ω     77.00 178.00   1.00   20.00    --  105.91  61.00 -60.00  101
  6  ω     33.00 118.00   1.00   20.00    --  105.91-125.00-120.00   85
  7  ω     23.00 109.00   1.00   20.00    --  105.91 -94.00 -90.00   86
  8  ω     77.00 178.00   1.00   20.00    --  105.91  61.00-120.00  101
  9  ω     34.00 135.00   1.00   20.00    --  105.91 -61.00 -60.00  101
 10  ω     73.00 178.00   1.00   20.00    --  105.91  77.00 -90.00  105
 11  ω     23.00 109.00   1.00   20.00    --  105.91 -94.00  90.00   86
 12  ω     33.00 118.00   1.00   20.00    --  105.91-125.00  60.00   85
 13  ω     34.00 135.00   1.00   20.00    --  105.91 -61.00  90.00  101
 14  ω     94.00 178.00   1.00   20.00    --  105.91 125.00-180.00   84
 15  ω     34.00 135.00   1.00   20.00    --  105.91 -61.00-180.00  101
 16  ω     53.00 178.00   1.00   20.00    --  105.91  15.00  30.00  125
 17  ω   -118.00 -10.00   1.00    5.00    --  -42.16 -77.00 -90.00  108
 18  ω   -115.00 -14.00   1.00    5.00    --  -42.16 -57.00-180.00  101
 19  ω      1.00  75.00   1.00    5.00    --   42.16 -99.00  30.00   74
;
_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      0.0606732000
_diffrn_orient_matrix_UB_12      -0.0728679000
_diffrn_orient_matrix_UB_13      0.0259023000
_diffrn_orient_matrix_UB_21      0.0014416000
_diffrn_orient_matrix_UB_22      0.0805817000
_diffrn_orient_matrix_UB_23      0.0597328000
_diffrn_orient_matrix_UB_31      -0.0362817000
_diffrn_orient_matrix_UB_32      -0.1186239000
_diffrn_orient_matrix_UB_33      0.0246490000
_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                4504
_reflns_number_total             4647
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.115
_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)+(0.0460P)²+3.9802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C19-C18A \\sim C19-C18B
 with sigma of 0.02
 C16-C17A \\sim C16-C17B
 with sigma of 0.02
 C18A-C17A \\sim C18B-C17B
 with sigma of 0.02
 C19-C17A \\sim C19-C17B
 with sigma of 0.04
 C16-C18A \\sim C16-C18B
 with sigma of 0.04
 F2-F1 \\sim F3A-F4A \\sim F4B-F3B
 with sigma of 0.04
 B1-F2 \\sim B1-F1 \\sim B1-F3A \\sim B1-F4A \\sim B1-F4B \\sim B1-F3B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F3A, F4A, B1, F2, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4B, F3B, B1, F2, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, N7, C22, C23, H22, C20, C21, H23, C19, H20, H21, C18A, C18B, H18A, H18B,
 C17A, C17B, H18C, H18D, H17A, H17B, H17C, H17D, C14, C15, C12, H14, C13, H15,
 N6, H12, H13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, N7, C22, C23, H22, C20, C21, H23, C19, H20, H21, C18A, C18B, H18A, H18B,
 C17A, C17B, H18C, H18D, C16, H17A, H17B, H17C, H17D, C14, C12, H14, C13, H15,
 N6, H12, H13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18C)=Sof(H18D)=1-FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=FVAR(1)
 Sof(F4B)=Sof(F3B)=1-FVAR(2)
 Sof(F3A)=Sof(F4A)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C18A(H18A,H18B), C17A(H17A,H17B), C17B(H17C,H17D), C18B(H18C,H18D)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C5(H5A), C7(H7), C6(H6), C11(H11), C22(H22), C10(H10), C2(H2),
 C1(H1A), C20(H20), C21(H21), C23(H23), C12(H12), C13(H13), C14(H14), C15(H15)
;
_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 0.2500 0.63389(4) 0.5000 0.02263(10) Uani 1 2 d S T P . .
F2 F 0.95494(5) 0.66792(12) 0.88093(5) 0.0401(3) Uani 1 1 d D U . . .
F1 F 0.88811(5) 0.52343(15) 0.82524(6) 0.0578(4) Uani 1 1 d D U . . .
N3 N 0.18394(6) 0.62206(14) 0.41934(6) 0.0238(3) Uani 1 1 d . . . . .
N2 N 0.28361(6) 0.46818(15) 0.44203(6) 0.0271(3) Uani 1 1 d . . . . .
N4 N 0.17965(6) 0.79516(14) 0.50914(6) 0.0270(3) Uani 1 1 d . . . . .
F3A F 0.9869(2) 0.5030(6) 0.8212(4) 0.0605(12) Uani 0.72(2) 1 d D U P A 1
N5 N 0.16734(6) 0.89528(16) 0.54785(6) 0.0327(3) Uani 1 1 d . . . . .
H5 H 0.1903 0.9140 0.5815 0.039 Uiso 1 1 calc R U . . .
N1 N 0.32865(6) 0.37197(16) 0.44330(7) 0.0330(3) Uani 1 1 d . . . . .
F4A F 0.9403(5) 0.6942(4) 0.78007(18) 0.0653(13) Uani 0.72(2) 1 d D U P A 1
N7 N 0.74303(7) 0.45850(17) 0.85402(7) 0.0387(3) Uani 1 1 d . U . . .
N6 N 0.42795(7) 0.32382(18) 0.53298(7) 0.0402(3) Uani 1 1 d . U . . .
C4 C 0.19158(7) 0.53168(17) 0.37518(7) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.24649(7) 0.44468(18) 0.38937(7) 0.0279(3) Uani 1 1 d . . . . .
C9 C 0.13247(7) 0.80041(17) 0.46299(7) 0.0266(3) Uani 1 1 d . . . . .
C8 C 0.13399(7) 0.70442(17) 0.41265(7) 0.0260(3) Uani 1 1 d . . . . .
C5 C 0.14974(8) 0.5214(2) 0.32235(7) 0.0335(4) Uani 1 1 d . . . . .
H5A H 0.1563 0.4598 0.2919 0.040 Uiso 1 1 calc R U . . .
C7 C 0.08941(7) 0.69759(19) 0.36161(7) 0.0323(4) Uani 1 1 d . . . . .
H7 H 0.0547 0.7539 0.3581 0.039 Uiso 1 1 calc R U . . .
C6 C 0.09781(8) 0.6051(2) 0.31605(8) 0.0354(4) Uani 1 1 d . . . . .
H6 H 0.0687 0.5992 0.2813 0.043 Uiso 1 1 calc R U . . .
C11 C 0.11468(8) 0.9622(2) 0.52731(8) 0.0367(4) Uani 1 1 d . . . . .
H11 H 0.0975 1.0347 0.5467 0.044 Uiso 1 1 calc R U . . .
C22 C 0.75119(8) 0.4180(2) 0.79920(9) 0.0401(4) Uani 1 1 d . U . . .
H22 H 0.7897 0.3856 0.7939 0.048 Uiso 1 1 calc R U . . .
C10 C 0.09068(7) 0.90449(19) 0.47253(8) 0.0334(4) Uani 1 1 d . . . . .
H10 H 0.0547 0.9292 0.4474 0.040 Uiso 1 1 calc R U . . .
C2 C 0.26780(9) 0.3344(2) 0.35788(8) 0.0393(4) Uani 1 1 d . . . . .
H2 H 0.2502 0.2980 0.3207 0.047 Uiso 1 1 calc R U . . .
C19 C 0.64703(8) 0.46917(18) 0.75622(8) 0.0350(3) Uani 1 1 d D U . . .
C1 C 0.32047(9) 0.2914(2) 0.39388(8) 0.0405(4) Uani 1 1 d . . . . .
H1A H 0.3460 0.2190 0.3855 0.049 Uiso 1 1 calc R U . . .
C20 C 0.70519(8) 0.4214(2) 0.74941(9) 0.0409(4) Uani 1 1 d . U . . .
H20 H 0.7131 0.3920 0.7118 0.049 Uiso 1 1 calc R U . . .
C21 C 0.63909(8) 0.5148(2) 0.81304(9) 0.0415(4) Uani 1 1 d . U . . .
H21 H 0.6014 0.5499 0.8196 0.050 Uiso 1 1 calc R U . . .
C23 C 0.68771(9) 0.5077(2) 0.85995(9) 0.0448(4) Uani 1 1 d . U . . .
H23 H 0.6815 0.5391 0.8978 0.054 Uiso 1 1 calc R U . . .
C12 C 0.48445(9) 0.3391(2) 0.51991(10) 0.0470(5) Uani 1 1 d . U . . .
H12 H 0.4892 0.3479 0.4795 0.056 Uiso 1 1 calc R U . . .
C13 C 0.42324(10) 0.3061(2) 0.59077(10) 0.0497(5) Uani 1 1 d . U . . .
H13 H 0.3844 0.2916 0.6010 0.060 Uiso 1 1 calc R U . . .
C16 C 0.53103(10) 0.3292(2) 0.62315(10) 0.0472(4) Uani 1 1 d D U . . .
B1 B 0.94074(8) 0.5997(2) 0.82547(8) 0.0298(4) Uani 1 1 d D U . . .
C14 C 0.53647(10) 0.3427(2) 0.56339(10) 0.0515(5) Uani 1 1 d . U . . .
H14 H 0.5750 0.3543 0.5520 0.062 Uiso 1 1 calc R U . . .
C18A C 0.5912(2) 0.4672(6) 0.7081(2) 0.0360(11) Uani 0.635(12) 1 d D U P B 1
H18A H 0.5896 0.5528 0.6848 0.043 Uiso 0.635(12) 1 calc R U P B 1
H18B H 0.5545 0.4627 0.7270 0.043 Uiso 0.635(12) 1 calc R U P B 1
C15 C 0.47329(11) 0.3078(3) 0.63699(10) 0.0550(5) Uani 1 1 d . U . . .
H15 H 0.4676 0.2946 0.6769 0.066 Uiso 1 1 calc R U . . .
C17A C 0.5929(2) 0.3420(5) 0.6662(2) 0.0412(10) Uani 0.635(12) 1 d D U P B 1
H17A H 0.6005 0.2574 0.6900 0.049 Uiso 0.635(12) 1 calc R U P B 1
H17B H 0.6260 0.3535 0.6427 0.049 Uiso 0.635(12) 1 calc R U P B 1
C17B C 0.5731(5) 0.3238(7) 0.6838(4) 0.0456(15) Uani 0.365(12) 1 d D U P B 2
H17C H 0.6057 0.2566 0.6822 0.055 Uiso 0.365(12) 1 calc R U P B 2
H17D H 0.5501 0.2957 0.7153 0.055 Uiso 0.365(12) 1 calc R U P B 2
C18B C 0.6001(5) 0.4690(10) 0.6971(5) 0.0373(16) Uani 0.365(12) 1 d D U P B 2
H18C H 0.5674 0.5344 0.7009 0.045 Uiso 0.365(12) 1 calc R U P B 2
H18D H 0.6203 0.4992 0.6638 0.045 Uiso 0.365(12) 1 calc R U P B 2
H1 H 0.3591(11) 0.365(2) 0.4749(11) 0.047(6) Uiso 1 1 d . . . . .
F4B F 0.9115(12) 0.6959(10) 0.7825(6) 0.062(3) Uani 0.28(2) 1 d D U P A 2
F3B F 0.9885(5) 0.541(2) 0.8051(8) 0.060(4) Uani 0.28(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.1415(12) . ?
Fe1 N3 2.1415(12) 2_556 ?
Fe1 N2 2.2476(13) 2_556 ?
Fe1 N2 2.2476(13) . ?
Fe1 N4 2.2211(13) 2_556 ?
Fe1 N4 2.2211(13) . ?
F2 B1 1.395(2) . ?
F1 B1 1.371(2) . ?
N3 C4 1.344(2) . ?
N3 C8 1.344(2) . ?
N2 N1 1.3520(19) . ?
N2 C3 1.347(2) . ?
N4 N5 1.3481(19) . ?
N4 C9 1.3495(19) . ?
F3A B1 1.391(4) . ?
N5 H5 0.8600 . ?
N5 C11 1.344(2) . ?
N1 C1 1.339(2) . ?
N1 H1 0.90(3) . ?
F4A B1 1.360(4) . ?
N7 C22 1.326(3) . ?
N7 C23 1.334(3) . ?
N6 C12 1.331(3) . ?
N6 C13 1.325(3) . ?
C4 C3 1.464(2) . ?
C4 C5 1.387(2) . ?
C3 C2 1.392(2) . ?
C9 C8 1.459(2) . ?
C9 C10 1.396(2) . ?
C8 C7 1.389(2) . ?
C5 H5A 0.9300 . ?
C5 C6 1.387(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(2) . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.375(2) . ?
C22 H22 0.9300 . ?
C22 C20 1.387(2) . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.371(3) . ?
C19 C20 1.392(3) . ?
C19 C21 1.382(3) . ?
C19 C18A 1.505(5) . ?
C19 C18B 1.549(8) . ?
C1 H1A 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C23 1.382(3) . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C12 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C13 C15 1.392(3) . ?
C16 C14 1.368(3) . ?
C16 C15 1.372(3) . ?
C16 C17A 1.548(4) . ?
C16 C17B 1.523(6) . ?
B1 F4B 1.414(8) . ?
B1 F3B 1.334(9) . ?
C14 H14 0.9300 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A C17A 1.527(6) . ?
C15 H15 0.9300 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C17B C18B 1.524(11) . ?
C18B H18C 0.9700 . ?
C18B H18D 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
N3 Fe1 N3 173.94(7) . 2_556 ?
N3 Fe1 N2 73.59(5) 2_556 2_556 ?
N3 Fe1 N2 102.00(5) 2_556 . ?
N3 Fe1 N2 101.99(5) . 2_556 ?
N3 Fe1 N2 73.59(5) . . ?
N3 Fe1 N4 110.66(5) . 2_556 ?
N3 Fe1 N4 73.78(5) 2_556 2_556 ?
N3 Fe1 N4 73.78(5) . . ?
N3 Fe1 N4 110.66(5) 2_556 . ?
N2 Fe1 N2 90.15(7) . 2_556 ?
N4 Fe1 N2 98.07(5) 2_556 . ?
N4 Fe1 N2 147.33(5) 2_556 2_556 ?
N4 Fe1 N2 98.07(5) . 2_556 ?
N4 Fe1 N2 147.33(5) . . ?
N4 Fe1 N4 91.87(7) 2_556 . ?
C4 N3 Fe1 120.55(10) . . ?
C4 N3 C8 119.32(13) . . ?
C8 N3 Fe1 120.13(10) . . ?
N1 N2 Fe1 140.90(10) . . ?
C3 N2 Fe1 114.44(10) . . ?
C3 N2 N1 104.46(13) . . ?
N5 N4 Fe1 140.08(10) . . ?
N5 N4 C9 104.96(12) . . ?
C9 N4 Fe1 114.96(10) . . ?
N4 N5 H5 124.2 . . ?
C11 N5 N4 111.62(13) . . ?
C11 N5 H5 124.2 . . ?
N2 N1 H1 121.6(15) . . ?
C1 N1 N2 111.78(14) . . ?
C1 N1 H1 126.6(15) . . ?
C22 N7 C23 116.92(16) . . ?
C13 N6 C12 116.50(17) . . ?
N3 C4 C3 113.61(13) . . ?
N3 C4 C5 122.07(14) . . ?
C5 C4 C3 124.30(14) . . ?
N2 C3 C4 117.74(14) . . ?
N2 C3 C2 111.32(14) . . ?
C2 C3 C4 130.91(15) . . ?
N4 C9 C8 117.48(13) . . ?
N4 C9 C10 110.99(14) . . ?
C10 C9 C8 131.49(14) . . ?
N3 C8 C9 113.57(13) . . ?
N3 C8 C7 121.84(14) . . ?
C7 C8 C9 124.58(14) . . ?
C4 C5 H5A 120.8 . . ?
C4 C5 C6 118.38(15) . . ?
C6 C5 H5A 120.8 . . ?
C8 C7 H7 120.7 . . ?
C6 C7 C8 118.55(15) . . ?
C6 C7 H7 120.7 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.82(15) . . ?
C7 C6 H6 120.1 . . ?
N5 C11 H11 126.1 . . ?
N5 C11 C10 107.87(15) . . ?
C10 C11 H11 126.1 . . ?
N7 C22 H22 118.3 . . ?
N7 C22 C20 123.40(18) . . ?
C20 C22 H22 118.3 . . ?
C9 C10 H10 127.7 . . ?
C11 C10 C9 104.56(14) . . ?
C11 C10 H10 127.7 . . ?
C3 C2 H2 127.7 . . ?
C1 C2 C3 104.58(16) . . ?
C1 C2 H2 127.7 . . ?
C20 C19 C18A 125.7(3) . . ?
C20 C19 C18B 114.3(5) . . ?
C21 C19 C20 117.05(16) . . ?
C21 C19 C18A 117.2(3) . . ?
C21 C19 C18B 128.6(5) . . ?
N1 C1 C2 107.85(15) . . ?
N1 C1 H1A 126.1 . . ?
C2 C1 H1A 126.1 . . ?
C22 C20 C19 119.43(19) . . ?
C22 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C19 C21 H21 120.3 . . ?
C19 C21 C23 119.39(18) . . ?
C23 C21 H21 120.3 . . ?
N7 C23 C21 123.8(2) . . ?
N7 C23 H23 118.1 . . ?
C21 C23 H23 118.1 . . ?
N6 C12 H12 118.3 . . ?
N6 C12 C14 123.3(2) . . ?
C14 C12 H12 118.3 . . ?
N6 C13 H13 118.2 . . ?
N6 C13 C15 123.5(2) . . ?
C15 C13 H13 118.2 . . ?
C14 C16 C15 117.38(19) . . ?
C14 C16 C17A 113.5(3) . . ?
C14 C16 C17B 137.9(6) . . ?
C15 C16 C17A 129.1(3) . . ?
C15 C16 C17B 104.6(5) . . ?
F2 B1 F4B 108.5(5) . . ?
F1 B1 F2 109.04(14) . . ?
F1 B1 F3A 105.9(3) . . ?
F1 B1 F4B 92.8(10) . . ?
F3A B1 F2 107.9(3) . . ?
F4A B1 F2 109.2(2) . . ?
F4A B1 F1 116.3(5) . . ?
F4A B1 F3A 108.2(3) . . ?
F3B B1 F2 114.9(6) . . ?
F3B B1 F1 119.2(8) . . ?
F3B B1 F4B 109.9(6) . . ?
C12 C14 H14 120.1 . . ?
C16 C14 C12 119.8(2) . . ?
C16 C14 H14 120.1 . . ?
C19 C18A H18A 109.5 . . ?
C19 C18A H18B 109.5 . . ?
C19 C18A C17A 110.8(4) . . ?
H18A C18A H18B 108.1 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C13 C15 H15 120.3 . . ?
C16 C15 C13 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C16 C17A H17A 109.6 . . ?
C16 C17A H17B 109.6 . . ?
C18A C17A C16 110.1(3) . . ?
C18A C17A H17A 109.6 . . ?
C18A C17A H17B 109.6 . . ?
H17A C17A H17B 108.2 . . ?
C16 C17B H17C 110.1 . . ?
C16 C17B H17D 110.1 . . ?
C16 C17B C18B 108.1(6) . . ?
H17C C17B H17D 108.4 . . ?
C18B C17B H17C 110.1 . . ?
C18B C17B H17D 110.1 . . ?
C19 C18B H18C 109.4 . . ?
C19 C18B H18D 109.4 . . ?
C17B C18B C19 111.0(7) . . ?
C17B C18B H18C 109.4 . . ?
C17B C18B H18D 109.4 . . ?
H18C C18B H18D 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C4 C3 1.76(19) . . . . ?
Fe1 N3 C4 C5 -179.95(13) . . . . ?
Fe1 N3 C8 C9 2.46(18) . . . . ?
Fe1 N3 C8 C7 -178.51(13) . . . . ?
Fe1 N2 N1 C1 174.12(14) . . . . ?
Fe1 N2 C3 C4 2.65(19) . . . . ?
Fe1 N2 C3 C2 -175.71(13) . . . . ?
Fe1 N4 N5 C11 -179.79(14) . . . . ?
Fe1 N4 C9 C8 -1.72(19) . . . . ?
Fe1 N4 C9 C10 -179.95(12) . . . . ?
N3 C4 C3 N2 -2.9(2) . . . . ?
N3 C4 C3 C2 175.07(19) . . . . ?
N3 C4 C5 C6 -1.6(3) . . . . ?
N3 C8 C7 C6 -1.4(3) . . . . ?
N2 N1 C1 C2 -0.2(2) . . . . ?
N2 C3 C2 C1 -0.3(2) . . . . ?
N4 N5 C11 C10 0.0(2) . . . . ?
N4 C9 C8 N3 -0.4(2) . . . . ?
N4 C9 C8 C7 -179.37(16) . . . . ?
N4 C9 C10 C11 -0.3(2) . . . . ?
N5 N4 C9 C8 178.59(14) . . . . ?
N5 N4 C9 C10 0.36(19) . . . . ?
N5 C11 C10 C9 0.2(2) . . . . ?
N1 N2 C3 C4 178.61(14) . . . . ?
N1 N2 C3 C2 0.2(2) . . . . ?
N7 C22 C20 C19 -0.1(3) . . . . ?
N6 C12 C14 C16 0.5(4) . . . . ?
N6 C13 C15 C16 0.1(4) . . . . ?
C4 N3 C8 C9 -178.14(14) . . . . ?
C4 N3 C8 C7 0.9(2) . . . . ?
C4 C3 C2 C1 -178.43(18) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C3 N2 N1 C1 0.0(2) . . . . ?
C3 C4 C5 C6 176.53(17) . . . . ?
C3 C2 C1 N1 0.3(2) . . . . ?
C9 N4 N5 C11 -0.24(19) . . . . ?
C9 C8 C7 C6 177.49(17) . . . . ?
C8 N3 C4 C3 -177.64(14) . . . . ?
C8 N3 C4 C5 0.7(2) . . . . ?
C8 C9 C10 C11 -178.25(18) . . . . ?
C8 C7 C6 C5 0.5(3) . . . . ?
C5 C4 C3 N2 178.83(16) . . . . ?
C5 C4 C3 C2 -3.2(3) . . . . ?
C22 N7 C23 C21 1.8(3) . . . . ?
C10 C9 C8 N3 177.43(18) . . . . ?
C10 C9 C8 C7 -1.6(3) . . . . ?
C19 C21 C23 N7 -0.1(3) . . . . ?
C19 C18A C17A C16 171.6(3) . . . . ?
C20 C19 C21 C23 -1.7(3) . . . . ?
C20 C19 C18A C17A 32.2(7) . . . . ?
C20 C19 C18B C17B 81.2(11) . . . . ?
C21 C19 C20 C22 1.8(3) . . . . ?
C21 C19 C18A C17A -143.8(5) . . . . ?
C21 C19 C18B C17B -101.4(10) . . . . ?
C23 N7 C22 C20 -1.6(3) . . . . ?
C12 N6 C13 C15 2.4(3) . . . . ?
C13 N6 C12 C14 -2.6(3) . . . . ?
C16 C17B C18B C19 -176.1(5) . . . . ?
C14 C16 C15 C13 -2.3(3) . . . . ?
C14 C16 C17A C18A 118.0(5) . . . . ?
C14 C16 C17B C18B 70.2(12) . . . . ?
C18A C19 C20 C22 -174.2(3) . . . . ?
C18A C19 C21 C23 174.7(3) . . . . ?
C18A C19 C18B C17B -75(3) . . . . ?
C15 C16 C14 C12 2.1(3) . . . . ?
C15 C16 C17A C18A -61.4(7) . . . . ?
C15 C16 C17B C18B -113.2(10) . . . . ?
C17A C16 C14 C12 -177.4(3) . . . . ?
C17A C16 C15 C13 177.0(3) . . . . ?
C17A C16 C17B C18B 60.9(8) . . . . ?
C17B C16 C14 C12 178.4(4) . . . . ?
C17B C16 C15 C13 -179.8(3) . . . . ?
C17B C16 C17A C18A -68.8(8) . . . . ?
C18B C19 C20 C22 179.5(5) . . . . ?
C18B C19 C21 C23 -178.9(5) . . . . ?
C18B C19 C18A C17A 60(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.817
####################################################################### 
# 
# 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_ltb-106-002b_350_redmp_ref2
_database_code_depnum_ccdc_archive 'CCDC 2102716'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(B F4), 2(C10 H8 N2)'
_chemical_formula_sum            'C42 H34 B2 F8 Fe N14'
_chemical_formula_weight         964.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 B2 F8 N14'
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                   10.2889(5)
_cell_length_b                   18.9461(11)
_cell_length_c                   22.8834(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.792(4)
_cell_angle_gamma                90
_cell_volume                     4438.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6291
_cell_measurement_temperature    349.98(18)
_cell_measurement_theta_max      71.5480
_cell_measurement_theta_min      4.5270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.451
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -14 0.0363
4 9 2 0.1608
3 0 -14 0.0853
0 -5 -13 0.0795
5 -8 4 0.1688
0 5 14 0.2293
-5 -8 5 0.1339
0 3 14 0.2236
1 0 14 0.2143
-5 9 -1 0.1778
1 0 -1 0.1324
0 1 0 0.1315
0 -1 0 0.1814
2 0 1 0.1139

_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.259
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
-0.4127 -1.8859 -14.4885 -0.2502 0.0587 0.9664
4.1331 9.2638 2.3187 -0.2145 -0.8980 -0.3841
2.6438 -0.4434 -14.1610 -0.0917 -0.3890 0.9166
0.0623 -5.3179 -13.3465 0.0363 0.1455 0.9887
4.5401 -7.8793 4.2640 0.9717 -0.2326 -0.0415
-0.2590 4.9671 13.5736 -0.0241 -0.1048 -0.9942
-4.8514 -7.9274 4.5646 0.2319 0.9686 -0.0900
-0.3582 3.3220 14.2951 0.0913 -0.0206 -0.9956
1.2286 0.2844 14.2510 0.4133 -0.0978 -0.9053
-4.6433 8.6783 -1.0124 -0.9555 0.2289 -0.1863
1.0008 0.0020 -0.9937 0.0565 -0.1326 0.0661
0.0007 1.0001 -0.0030 -0.0647 -0.0414 -0.0269
-0.0007 -1.0001 0.0030 0.0647 0.0414 0.0269
1.9996 0.0001 1.0094 0.1833 -0.2500 -0.0573

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32038
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.107
_diffrn_reflns_theta_min         3.883
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      349.98(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -50.00   1.00    2.00    --  -42.28 125.00  30.00   42
  2  ω    -63.00  29.00   1.00    2.00    --  -42.28  57.00 -30.00   92
  3  ω   -110.00 -16.00   1.00    2.00    --  -42.28 -57.00-180.00   94
  4  ω    -67.00  32.00   1.00    2.00    --  -42.28  38.00 120.00   99
  5  ω     24.00  50.00   1.00    2.00    --   42.28 -99.00 120.00   26
  6  ω     76.00 170.00   1.00   12.00    --  103.72  30.00 120.00   94
  7  ω     54.00 119.00   1.00   12.00    --  103.72  15.00-120.00   65
  8  ω     75.00 102.00   1.00   12.00    --  103.72  61.00-180.00   27
  9  ω     78.00 118.00   1.00   12.00    --  103.72-125.00 -30.00   40
 10  ω     34.00  84.00   1.00   12.00    --  103.72 -61.00  90.00   50
 11  ω     28.00 123.00   1.00   12.00    --  103.72 -30.00 -60.00   95
 12  ω     39.00 135.00   1.00   12.00    --  103.72 -77.00-180.00   96
 13  ω    126.00 166.00   1.00   12.00    --  103.72  15.00-120.00   40
 14  ω     90.00 116.00   1.00   12.00    --  103.72-125.00 120.00   26
 15  ω     28.00 134.00   1.00   12.00    --  103.72 -77.00 -30.00  106
 16  ω     27.00 125.00   1.00   12.00    --  103.72 -30.00-180.00   98
 17  ω     34.00 117.00   1.00   12.00    --  103.72-125.00-180.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0798523000
_diffrn_orient_matrix_UB_12      -0.0646432000
_diffrn_orient_matrix_UB_13      0.0234065000
_diffrn_orient_matrix_UB_21      -0.1275305000
_diffrn_orient_matrix_UB_22      -0.0412809000
_diffrn_orient_matrix_UB_23      0.0049550000
_diffrn_orient_matrix_UB_31      0.0032798000
_diffrn_orient_matrix_UB_32      -0.0270891000
_diffrn_orient_matrix_UB_33      -0.0632700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5792
_reflns_number_total             8629
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.725
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1138
_refine_ls_restrained_S_all      1.204
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3034
_refine_ls_wR_factor_ref         0.3377
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N1(H1), N10(H10), C7(H7), C16(H16), C5(H5a), C18(H18),
 C10(H10a), C6(H6a), C17(H17), C25(H25), C11(H11), C26(H26), C13(H13), C12(H12),
  C2(H2), C36(H36), C40(H40), C42(H42), C30(H30), C29(H29), C35(H35), C32(H32),
 C23(H23), C24(H24), C31(H31), C1(H1a), C21(H21), C33(H33), C34(H34), C22(H22),
 C41(H41), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26682(6) 0.72107(4) 0.66673(3) 0.0601(3) Uani 1 1 d . . . . .
F6 F 0.2018(4) 0.5631(2) 0.38118(18) 0.1037(12) Uani 1 1 d . . . . .
F5 F 0.2487(6) 0.5511(3) 0.2879(2) 0.1246(16) Uani 1 1 d . . . . .
N4 N 0.1455(4) 0.6437(3) 0.62729(19) 0.0714(10) Uani 1 1 d . . . . .
N8 N 0.2101(4) 0.7182(2) 0.74833(17) 0.0644(9) Uani 1 1 d . . . . .
N3 N 0.3249(4) 0.7145(2) 0.58556(16) 0.0615(9) Uani 1 1 d . . . . .
F8 F 0.2479(5) 0.6568(3) 0.3290(2) 0.1287(19) Uani 1 1 d . . . . .
N7 N 0.3929(4) 0.6463(3) 0.7092(2) 0.0738(11) Uani 1 1 d . . . . .
N9 N 0.1192(5) 0.7966(3) 0.66274(19) 0.0771(11) Uani 1 1 d . . . . .
N2 N 0.4117(5) 0.7967(3) 0.6677(2) 0.0775(12) Uani 1 1 d . . . . .
N5 N 0.0504(5) 0.5993(3) 0.6411(3) 0.0858(13) Uani 1 1 d . . . . .
H5 H 0.0184 0.5987 0.6744 0.103 Uiso 1 1 calc R U . . .
F7 F 0.4025(4) 0.5801(4) 0.3577(3) 0.1396(19) Uani 1 1 d . . . . .
C9 C 0.1677(5) 0.6263(3) 0.5718(2) 0.0656(11) Uani 1 1 d . . . . .
C15 C 0.2672(5) 0.6732(3) 0.7883(2) 0.0701(12) Uani 1 1 d . . . . .
N6 N 0.4881(5) 0.6016(3) 0.6966(3) 0.0929(15) Uani 1 1 d . . . . .
H6 H 0.5221 0.6007 0.6638 0.111 Uiso 1 1 calc R U . . .
C4 C 0.4204(5) 0.7572(3) 0.5701(2) 0.0665(11) Uani 1 1 d . . . . .
N1 N 0.4747(6) 0.8419(4) 0.7059(2) 0.0994(18) Uani 1 1 d . . . . .
H1 H 0.4551 0.8493 0.7410 0.119 Uiso 1 1 calc R U . . .
C8 C 0.2670(5) 0.6677(3) 0.5469(2) 0.0662(11) Uani 1 1 d . . . . .
F3 F 0.7802(9) 0.9400(3) 0.5442(2) 0.170(3) Uani 1 1 d . . . . .
N10 N 0.0581(6) 0.8417(4) 0.6244(3) 0.1021(17) Uani 1 1 d . . . . .
H10 H 0.0760 0.8467 0.5887 0.122 Uiso 1 1 calc R U . . .
C3 C 0.4717(5) 0.8022(3) 0.6182(2) 0.0741(12) Uani 1 1 d . . . . .
C20 C 0.0634(5) 0.8053(3) 0.7129(2) 0.0770(13) Uani 1 1 d . . . . .
C14 C 0.3680(5) 0.6308(3) 0.7643(2) 0.0729(12) Uani 1 1 d . . . . .
C19 C 0.1141(5) 0.7615(3) 0.7622(2) 0.0670(11) Uani 1 1 d . . . . .
C7 C 0.3052(6) 0.6613(3) 0.4909(2) 0.0806(15) Uani 1 1 d . . . . .
H7 H 0.2673 0.6279 0.4647 0.097 Uiso 1 1 calc R U . . .
F4 F 0.8223(7) 0.9360(3) 0.4507(3) 0.162(2) Uani 1 1 d . . . . .
N12 N 0.6346(7) 0.6119(4) 0.5942(3) 0.116(2) Uani 1 1 d . . . . .
C16 C 0.2307(6) 0.6703(4) 0.8449(3) 0.0876(17) Uani 1 1 d . . . . .
H16 H 0.2703 0.6388 0.8724 0.105 Uiso 1 1 calc R U . . .
C5 C 0.4604(6) 0.7546(3) 0.5142(2) 0.0769(13) Uani 1 1 d . . . . .
H5A H 0.5253 0.7847 0.5035 0.092 Uiso 1 1 calc R U . . .
N13 N 0.1458(7) 0.8590(4) 0.5132(3) 0.1053(18) Uani 1 1 d . . . . .
C27 C 0.7879(6) 0.6187(4) 0.4280(3) 0.0852(16) Uani 1 1 d . . . . .
C18 C 0.0749(6) 0.7612(4) 0.8184(2) 0.0809(15) Uani 1 1 d . . . . .
H18 H 0.0094 0.7915 0.8283 0.097 Uiso 1 1 calc R U . . .
C10 C 0.0852(6) 0.5720(3) 0.5515(3) 0.0879(16) Uani 1 1 d . . . . .
H10A H 0.0809 0.5506 0.5148 0.106 Uiso 1 1 calc R U . . .
C28 C 0.7373(6) 0.6160(4) 0.4862(3) 0.0859(16) Uani 1 1 d . . . . .
F1 F 0.7724(9) 0.8388(3) 0.4951(4) 0.182(3) Uani 1 1 d . . . . .
N11 N 0.8801(7) 0.6291(4) 0.3174(3) 0.118(2) Uani 1 1 d . . . . .
N14 N 0.4247(9) 0.8893(5) 0.2457(4) 0.137(3) Uani 1 1 d . . . . .
C37 C 0.2524(6) 0.8745(4) 0.4071(3) 0.0900(17) Uani 1 1 d . . . . .
C6 C 0.4020(7) 0.7066(4) 0.4747(2) 0.0863(17) Uani 1 1 d . . . . .
H6A H 0.4275 0.7044 0.4369 0.104 Uiso 1 1 calc R U . . .
C17 C 0.1339(7) 0.7156(4) 0.8592(2) 0.0889(18) Uani 1 1 d . . . . .
H17 H 0.1085 0.7152 0.8971 0.107 Uiso 1 1 calc R U . . .
C25 C 0.9016(7) 0.6562(5) 0.4192(4) 0.103(2) Uani 1 1 d . . . . .
H25 H 0.9493 0.6789 0.4504 0.124 Uiso 1 1 calc R U . . .
C11 C 0.0121(6) 0.5560(4) 0.5957(4) 0.098(2) Uani 1 1 d . . . . .
H11 H -0.0525 0.5216 0.5950 0.118 Uiso 1 1 calc R U . . .
B2 B 0.2743(7) 0.5880(4) 0.3379(3) 0.0763(16) Uani 1 1 d . . . . .
C38 C 0.3104(7) 0.8810(4) 0.3497(3) 0.0947(19) Uani 1 1 d . . . . .
C26 C 0.7258(7) 0.5855(5) 0.3797(3) 0.103(2) Uani 1 1 d . . . . .
H26 H 0.6511 0.5589 0.3832 0.124 Uiso 1 1 calc R U . . .
C13 C 0.4466(7) 0.5748(4) 0.7855(3) 0.0970(18) Uani 1 1 d . . . . .
H13 H 0.4471 0.5527 0.8218 0.116 Uiso 1 1 calc R U . . .
C12 C 0.5224(7) 0.5591(4) 0.7419(4) 0.107(2) Uani 1 1 d . . . . .
H12 H 0.5870 0.5247 0.7435 0.129 Uiso 1 1 calc R U . . .
C2 C 0.5734(7) 0.8513(4) 0.6261(4) 0.103(2) Uani 1 1 d . . . . .
H2 H 0.6294 0.8654 0.5988 0.124 Uiso 1 1 calc R U . . .
C36 C 0.1355(8) 0.8392(5) 0.4107(4) 0.112(2) Uani 1 1 d . . . . .
H36 H 0.0890 0.8211 0.3771 0.135 Uiso 1 1 calc R U . . .
C40 C 0.2777(8) 0.8339(5) 0.3050(4) 0.113(2) Uani 1 1 d . . . . .
H40 H 0.2162 0.7986 0.3086 0.135 Uiso 1 1 calc R U . . .
C42 C 0.3398(10) 0.8411(6) 0.2543(4) 0.121(3) Uani 1 1 d . . . . .
H42 H 0.3188 0.8087 0.2243 0.145 Uiso 1 1 calc R U . . .
F2 F 0.6274(7) 0.9154(6) 0.4752(4) 0.210(4) Uani 1 1 d . . . . .
C30 C 0.6671(7) 0.5587(4) 0.5028(3) 0.100(2) Uani 1 1 d . . . . .
H30 H 0.6526 0.5199 0.4780 0.120 Uiso 1 1 calc R U . . .
C29 C 0.7608(7) 0.6693(4) 0.5269(4) 0.105(2) Uani 1 1 d . . . . .
H29 H 0.8126 0.7075 0.5187 0.126 Uiso 1 1 calc R U . . .
C35 C 0.3082(8) 0.9065(4) 0.4566(4) 0.107(2) Uani 1 1 d . . . . .
H35 H 0.3826 0.9342 0.4557 0.128 Uiso 1 1 calc R U . . .
C32 C 0.6191(8) 0.5598(5) 0.5566(4) 0.110(2) Uani 1 1 d . . . . .
H32 H 0.5720 0.5207 0.5671 0.133 Uiso 1 1 calc R U . . .
C23 C 0.9413(8) 0.6591(5) 0.3641(4) 0.116(3) Uani 1 1 d . . . . .
H23 H 1.0172 0.6841 0.3592 0.139 Uiso 1 1 calc R U . . .
C24 C 0.7748(9) 0.5918(6) 0.3255(4) 0.118(3) Uani 1 1 d . . . . .
H24 H 0.7315 0.5686 0.2934 0.141 Uiso 1 1 calc R U . . .
C31 C 0.7072(9) 0.6658(5) 0.5800(4) 0.121(3) Uani 1 1 d . . . . .
H31 H 0.7228 0.7027 0.6067 0.145 Uiso 1 1 calc R U . . .
C1 C 0.5722(9) 0.8737(5) 0.6816(4) 0.118(3) Uani 1 1 d . . . . .
H1A H 0.6300 0.9062 0.7004 0.142 Uiso 1 1 calc R U . . .
C21 C -0.0338(8) 0.8558(5) 0.7054(4) 0.110(2) Uani 1 1 d . . . . .
H21 H -0.0875 0.8715 0.7330 0.133 Uiso 1 1 calc R U . . .
C33 C 0.2513(10) 0.8967(5) 0.5086(4) 0.115(2) Uani 1 1 d . . . . .
H33 H 0.2906 0.9183 0.5424 0.138 Uiso 1 1 calc R U . . .
C34 C 0.0890(10) 0.8315(6) 0.4648(4) 0.127(3) Uani 1 1 d . . . . .
H34 H 0.0132 0.8053 0.4670 0.152 Uiso 1 1 calc R U . . .
C22 C -0.0332(9) 0.8775(5) 0.6481(4) 0.122(3) Uani 1 1 d . . . . .
H22 H -0.0878 0.9114 0.6294 0.147 Uiso 1 1 calc R U . . .
C41 C 0.4532(12) 0.9355(6) 0.2886(5) 0.152(4) Uani 1 1 d . . . . .
H41 H 0.5117 0.9716 0.2831 0.182 Uiso 1 1 calc R U . . .
B1 B 0.7505(9) 0.9088(5) 0.4916(4) 0.099(2) Uani 1 1 d . . . . .
C39 C 0.3991(11) 0.9317(5) 0.3413(5) 0.135(3) Uani 1 1 d . . . . .
H39 H 0.4236 0.9640 0.3710 0.162 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.073(5) . ?
Fe1 N8 2.012(4) . ?
Fe1 N3 2.012(4) . ?
Fe1 N7 2.093(5) . ?
Fe1 N9 2.082(5) . ?
Fe1 N2 2.066(5) . ?
F6 B2 1.382(7) . ?
F5 B2 1.344(8) . ?
N4 N5 1.351(6) . ?
N4 C9 1.354(6) . ?
N8 C15 1.342(7) . ?
N8 C19 1.347(6) . ?
N3 C4 1.347(6) . ?
N3 C8 1.349(6) . ?
F8 B2 1.345(9) . ?
N7 N6 1.347(7) . ?
N7 C14 1.345(7) . ?
N9 N10 1.335(7) . ?
N9 C20 1.344(7) . ?
N2 N1 1.342(7) . ?
N2 C3 1.347(7) . ?
N5 H5 0.8600 . ?
N5 C11 1.350(9) . ?
F7 B2 1.359(8) . ?
C9 C8 1.449(7) . ?
C9 C10 1.384(8) . ?
C15 C14 1.461(7) . ?
C15 C16 1.385(7) . ?
N6 H6 0.8600 . ?
N6 C12 1.332(10) . ?
C4 C3 1.450(7) . ?
C4 C5 1.382(7) . ?
N1 H1 0.8600 . ?
N1 C1 1.338(11) . ?
C8 C7 1.383(7) . ?
F3 B1 1.348(10) . ?
N10 H10 0.8600 . ?
N10 C22 1.320(11) . ?
C3 C2 1.399(9) . ?
C20 C19 1.454(8) . ?
C20 C21 1.381(10) . ?
C14 C13 1.390(9) . ?
C19 C18 1.386(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.392(9) . ?
F4 B1 1.351(10) . ?
N12 C32 1.308(11) . ?
N12 C31 1.325(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(9) . ?
C5 H5A 0.9300 . ?
C5 C6 1.376(9) . ?
N13 C33 1.313(12) . ?
N13 C34 1.307(12) . ?
C27 C28 1.480(9) . ?
C27 C25 1.401(9) . ?
C27 C26 1.371(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.368(9) . ?
C10 H10A 0.9300 . ?
C10 C11 1.355(10) . ?
C28 C30 1.378(10) . ?
C28 C29 1.378(11) . ?
F1 B1 1.346(11) . ?
N11 C23 1.312(12) . ?
N11 C24 1.322(12) . ?
N14 C42 1.294(14) . ?
N14 C41 1.326(15) . ?
C37 C38 1.501(9) . ?
C37 C36 1.385(11) . ?
C37 C35 1.361(11) . ?
C6 H6A 0.9300 . ?
C17 H17 0.9300 . ?
C25 H25 0.9300 . ?
C25 C23 1.365(11) . ?
C11 H11 0.9300 . ?
C38 C40 1.373(12) . ?
C38 C39 1.351(12) . ?
C26 H26 0.9300 . ?
C26 C24 1.390(11) . ?
C13 H13 0.9300 . ?
C13 C12 1.359(11) . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.342(11) . ?
C36 H36 0.9300 . ?
C36 C34 1.379(12) . ?
C40 H40 0.9300 . ?
C40 C42 1.387(12) . ?
C42 H42 0.9300 . ?
F2 B1 1.290(12) . ?
C30 H30 0.9300 . ?
C30 C32 1.372(10) . ?
C29 H29 0.9300 . ?
C29 C31 1.386(11) . ?
C35 H35 0.9300 . ?
C35 C33 1.391(11) . ?
C32 H32 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C1 H1A 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.375(12) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C22 H22 0.9300 . ?
C41 H41 0.9300 . ?
C41 C39 1.378(13) . ?
C39 H39 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
N4 Fe1 N7 92.4(2) . . ?
N4 Fe1 N9 93.59(19) . . ?
N8 Fe1 N4 99.60(16) . . ?
N8 Fe1 N7 77.00(16) . . ?
N8 Fe1 N9 77.34(17) . . ?
N8 Fe1 N2 106.57(16) . . ?
N3 Fe1 N4 77.08(15) . . ?
N3 Fe1 N8 174.91(19) . . ?
N3 Fe1 N7 99.15(16) . . ?
N3 Fe1 N9 106.57(17) . . ?
N3 Fe1 N2 76.77(16) . . ?
N9 Fe1 N7 154.28(16) . . ?
N2 Fe1 N4 153.82(16) . . ?
N2 Fe1 N7 93.0(2) . . ?
N2 Fe1 N9 92.6(2) . . ?
N5 N4 Fe1 139.2(4) . . ?
N5 N4 C9 105.2(4) . . ?
C9 N4 Fe1 115.4(3) . . ?
C15 N8 Fe1 120.1(3) . . ?
C15 N8 C19 120.5(4) . . ?
C19 N8 Fe1 119.4(3) . . ?
C4 N3 Fe1 119.9(3) . . ?
C4 N3 C8 120.5(4) . . ?
C8 N3 Fe1 119.6(3) . . ?
N6 N7 Fe1 139.1(4) . . ?
C14 N7 Fe1 114.6(3) . . ?
C14 N7 N6 105.9(5) . . ?
N10 N9 Fe1 139.6(4) . . ?
N10 N9 C20 105.6(5) . . ?
C20 N9 Fe1 114.8(4) . . ?
N1 N2 Fe1 138.5(4) . . ?
N1 N2 C3 105.4(5) . . ?
C3 N2 Fe1 115.8(4) . . ?
N4 N5 H5 124.4 . . ?
C11 N5 N4 111.1(5) . . ?
C11 N5 H5 124.4 . . ?
N4 C9 C8 115.5(4) . . ?
N4 C9 C10 109.9(5) . . ?
C10 C9 C8 134.7(5) . . ?
N8 C15 C14 111.8(4) . . ?
N8 C15 C16 121.3(5) . . ?
C16 C15 C14 126.8(5) . . ?
N7 N6 H6 124.6 . . ?
C12 N6 N7 110.8(5) . . ?
C12 N6 H6 124.6 . . ?
N3 C4 C3 111.8(4) . . ?
N3 C4 C5 121.0(5) . . ?
C5 C4 C3 127.1(5) . . ?
N2 N1 H1 124.7 . . ?
C1 N1 N2 110.5(5) . . ?
C1 N1 H1 124.7 . . ?
N3 C8 C9 112.3(4) . . ?
N3 C8 C7 121.1(5) . . ?
C7 C8 C9 126.5(5) . . ?
N9 N10 H10 124.3 . . ?
C22 N10 N9 111.5(6) . . ?
C22 N10 H10 124.3 . . ?
N2 C3 C4 115.5(5) . . ?
N2 C3 C2 110.1(5) . . ?
C2 C3 C4 134.4(6) . . ?
N9 C20 C19 116.3(5) . . ?
N9 C20 C21 110.2(6) . . ?
C21 C20 C19 133.5(6) . . ?
N7 C14 C15 116.2(5) . . ?
N7 C14 C13 109.5(5) . . ?
C13 C14 C15 134.3(5) . . ?
N8 C19 C20 112.2(4) . . ?
N8 C19 C18 120.4(5) . . ?
C18 C19 C20 127.4(5) . . ?
C8 C7 H7 121.0 . . ?
C8 C7 C6 118.0(5) . . ?
C6 C7 H7 121.0 . . ?
C32 N12 C31 117.1(7) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(6) . . ?
C17 C16 H16 121.0 . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 C4 118.6(5) . . ?
C6 C5 H5A 120.7 . . ?
C34 N13 C33 117.0(7) . . ?
C25 C27 C28 121.4(7) . . ?
C26 C27 C28 122.2(6) . . ?
C26 C27 C25 116.4(6) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(5) . . ?
C17 C18 H18 120.5 . . ?
C9 C10 H10A 126.8 . . ?
C11 C10 C9 106.5(6) . . ?
C11 C10 H10A 126.8 . . ?
C30 C28 C27 121.1(7) . . ?
C29 C28 C27 122.0(6) . . ?
C29 C28 C30 116.9(7) . . ?
C23 N11 C24 116.8(7) . . ?
C42 N14 C41 117.1(8) . . ?
C36 C37 C38 121.1(7) . . ?
C35 C37 C38 121.3(7) . . ?
C35 C37 C36 117.4(7) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 H6A 119.7 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C27 C25 H25 120.5 . . ?
C23 C25 C27 119.0(8) . . ?
C23 C25 H25 120.5 . . ?
N5 C11 C10 107.3(5) . . ?
N5 C11 H11 126.3 . . ?
C10 C11 H11 126.3 . . ?
F5 B2 F6 111.1(6) . . ?
F5 B2 F8 110.8(6) . . ?
F5 B2 F7 109.1(6) . . ?
F8 B2 F6 108.9(6) . . ?
F8 B2 F7 109.4(6) . . ?
F7 B2 F6 107.4(5) . . ?
C40 C38 C37 120.5(7) . . ?
C39 C38 C37 121.1(8) . . ?
C39 C38 C40 118.3(8) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C24 120.0(7) . . ?
C24 C26 H26 120.0 . . ?
C14 C13 H13 127.2 . . ?
C12 C13 C14 105.5(7) . . ?
C12 C13 H13 127.2 . . ?
N6 C12 C13 108.2(6) . . ?
N6 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
C3 C2 H2 127.6 . . ?
C1 C2 C3 104.7(7) . . ?
C1 C2 H2 127.6 . . ?
C37 C36 H36 120.4 . . ?
C34 C36 C37 119.2(8) . . ?
C34 C36 H36 120.4 . . ?
C38 C40 H40 121.3 . . ?
C38 C40 C42 117.4(9) . . ?
C42 C40 H40 121.3 . . ?
N14 C42 C40 124.9(11) . . ?
N14 C42 H42 117.5 . . ?
C40 C42 H42 117.5 . . ?
C28 C30 H30 120.6 . . ?
C32 C30 C28 118.7(8) . . ?
C32 C30 H30 120.6 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C31 120.0(8) . . ?
C31 C29 H29 120.0 . . ?
C37 C35 H35 120.8 . . ?
C37 C35 C33 118.3(8) . . ?
C33 C35 H35 120.8 . . ?
N12 C32 C30 124.8(8) . . ?
N12 C32 H32 117.6 . . ?
C30 C32 H32 117.6 . . ?
N11 C23 C25 124.8(7) . . ?
N11 C23 H23 117.6 . . ?
C25 C23 H23 117.6 . . ?
N11 C24 C26 123.0(9) . . ?
N11 C24 H24 118.5 . . ?
C26 C24 H24 118.5 . . ?
N12 C31 C29 122.3(9) . . ?
N12 C31 H31 118.9 . . ?
C29 C31 H31 118.9 . . ?
N1 C1 C2 109.2(6) . . ?
N1 C1 H1A 125.4 . . ?
C2 C1 H1A 125.4 . . ?
C20 C21 H21 127.7 . . ?
C22 C21 C20 104.6(7) . . ?
C22 C21 H21 127.7 . . ?
N13 C33 C35 124.3(9) . . ?
N13 C33 H33 117.9 . . ?
C35 C33 H33 117.9 . . ?
N13 C34 C36 123.4(8) . . ?
N13 C34 H34 118.3 . . ?
C36 C34 H34 118.3 . . ?
N10 C22 C21 108.1(7) . . ?
N10 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
N14 C41 H41 118.8 . . ?
N14 C41 C39 122.4(10) . . ?
C39 C41 H41 118.8 . . ?
F3 B1 F4 111.1(8) . . ?
F1 B1 F3 110.9(8) . . ?
F1 B1 F4 108.5(8) . . ?
F2 B1 F3 110.2(9) . . ?
F2 B1 F4 110.5(8) . . ?
F2 B1 F1 105.4(9) . . ?
C38 C39 C41 120.0(10) . . ?
C38 C39 H39 120.0 . . ?
C41 C39 H39 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 N5 C11 -175.9(5) . . . . ?
Fe1 N4 C9 C8 -3.9(6) . . . . ?
Fe1 N4 C9 C10 177.0(4) . . . . ?
Fe1 N8 C15 C14 0.0(6) . . . . ?
Fe1 N8 C15 C16 179.6(5) . . . . ?
Fe1 N8 C19 C20 0.6(6) . . . . ?
Fe1 N8 C19 C18 -179.0(4) . . . . ?
Fe1 N3 C4 C3 1.9(6) . . . . ?
Fe1 N3 C4 C5 -178.8(4) . . . . ?
Fe1 N3 C8 C9 -0.9(6) . . . . ?
Fe1 N3 C8 C7 -179.5(4) . . . . ?
Fe1 N7 N6 C12 -171.7(5) . . . . ?
Fe1 N7 C14 C15 -6.3(6) . . . . ?
Fe1 N7 C14 C13 172.7(4) . . . . ?
Fe1 N9 N10 C22 179.3(6) . . . . ?
Fe1 N9 C20 C19 0.4(7) . . . . ?
Fe1 N9 C20 C21 -179.3(5) . . . . ?
Fe1 N2 N1 C1 173.3(6) . . . . ?
Fe1 N2 C3 C4 3.6(7) . . . . ?
Fe1 N2 C3 C2 -175.7(5) . . . . ?
N4 N5 C11 C10 0.7(8) . . . . ?
N4 C9 C8 N3 3.1(7) . . . . ?
N4 C9 C8 C7 -178.4(6) . . . . ?
N4 C9 C10 C11 -0.2(7) . . . . ?
N8 C15 C14 N7 4.2(7) . . . . ?
N8 C15 C14 C13 -174.5(7) . . . . ?
N8 C15 C16 C17 -0.3(10) . . . . ?
N8 C19 C18 C17 -0.8(9) . . . . ?
N3 C4 C3 N2 -3.5(7) . . . . ?
N3 C4 C3 C2 175.6(7) . . . . ?
N3 C4 C5 C6 -1.1(9) . . . . ?
N3 C8 C7 C6 -2.3(9) . . . . ?
N7 N6 C12 C13 1.2(9) . . . . ?
N7 C14 C13 C12 2.1(8) . . . . ?
N9 N10 C22 C21 0.2(11) . . . . ?
N9 C20 C19 N8 -0.6(7) . . . . ?
N9 C20 C19 C18 179.0(6) . . . . ?
N9 C20 C21 C22 -0.3(9) . . . . ?
N2 N1 C1 C2 1.6(10) . . . . ?
N2 C3 C2 C1 0.8(9) . . . . ?
N5 N4 C9 C8 179.7(5) . . . . ?
N5 N4 C9 C10 0.7(6) . . . . ?
C9 N4 N5 C11 -0.9(7) . . . . ?
C9 C8 C7 C6 179.3(6) . . . . ?
C9 C10 C11 N5 -0.3(8) . . . . ?
C15 N8 C19 C20 -179.0(5) . . . . ?
C15 N8 C19 C18 1.4(8) . . . . ?
C15 C14 C13 C12 -179.2(7) . . . . ?
C15 C16 C17 C18 0.9(11) . . . . ?
N6 N7 C14 C15 179.6(5) . . . . ?
N6 N7 C14 C13 -1.4(7) . . . . ?
C4 N3 C8 C9 179.5(5) . . . . ?
C4 N3 C8 C7 1.0(8) . . . . ?
C4 C3 C2 C1 -178.4(7) . . . . ?
C4 C5 C6 C7 -0.3(10) . . . . ?
N1 N2 C3 C4 179.5(5) . . . . ?
N1 N2 C3 C2 0.2(7) . . . . ?
C8 N3 C4 C3 -178.6(5) . . . . ?
C8 N3 C4 C5 0.8(8) . . . . ?
C8 C9 C10 C11 -179.0(6) . . . . ?
C8 C7 C6 C5 2.0(10) . . . . ?
N10 N9 C20 C19 -179.8(5) . . . . ?
N10 N9 C20 C21 0.5(8) . . . . ?
C3 N2 N1 C1 -1.0(8) . . . . ?
C3 C4 C5 C6 178.2(6) . . . . ?
C3 C2 C1 N1 -1.4(10) . . . . ?
C20 N9 N10 C22 -0.4(9) . . . . ?
C20 C19 C18 C17 179.6(6) . . . . ?
C20 C21 C22 N10 0.1(11) . . . . ?
C14 N7 N6 C12 0.1(7) . . . . ?
C14 C15 C16 C17 179.2(6) . . . . ?
C14 C13 C12 N6 -2.0(9) . . . . ?
C19 N8 C15 C14 179.6(5) . . . . ?
C19 N8 C15 C16 -0.8(8) . . . . ?
C19 C20 C21 C22 -180.0(8) . . . . ?
C19 C18 C17 C16 -0.3(10) . . . . ?
C16 C15 C14 N7 -175.4(6) . . . . ?
C16 C15 C14 C13 5.9(11) . . . . ?
C5 C4 C3 N2 177.1(6) . . . . ?
C5 C4 C3 C2 -3.7(12) . . . . ?
C27 C28 C30 C32 -178.0(6) . . . . ?
C27 C28 C29 C31 177.5(7) . . . . ?
C27 C25 C23 N11 0.3(13) . . . . ?
C27 C26 C24 N11 -0.4(13) . . . . ?
C10 C9 C8 N3 -178.1(6) . . . . ?
C10 C9 C8 C7 0.4(10) . . . . ?
C28 C27 C25 C23 -177.6(7) . . . . ?
C28 C27 C26 C24 177.7(6) . . . . ?
C28 C30 C32 N12 0.1(13) . . . . ?
C28 C29 C31 N12 1.1(13) . . . . ?
N14 C41 C39 C38 -2.2(18) . . . . ?
C37 C38 C40 C42 -176.9(7) . . . . ?
C37 C38 C39 C41 178.4(9) . . . . ?
C37 C36 C34 N13 3.8(16) . . . . ?
C37 C35 C33 N13 -0.7(13) . . . . ?
C25 C27 C28 C30 -150.9(7) . . . . ?
C25 C27 C28 C29 27.3(9) . . . . ?
C25 C27 C26 C24 -1.5(11) . . . . ?
C38 C37 C36 C34 176.8(8) . . . . ?
C38 C37 C35 C33 -178.3(7) . . . . ?
C38 C40 C42 N14 -1.0(13) . . . . ?
C26 C27 C28 C30 29.9(9) . . . . ?
C26 C27 C28 C29 -151.9(7) . . . . ?
C26 C27 C25 C23 1.6(11) . . . . ?
C36 C37 C38 C40 -22.7(10) . . . . ?
C36 C37 C38 C39 159.5(9) . . . . ?
C36 C37 C35 C33 5.6(11) . . . . ?
C40 C38 C39 C41 0.6(14) . . . . ?
C42 N14 C41 C39 2.1(16) . . . . ?
C30 C28 C29 C31 -4.2(11) . . . . ?
C29 C28 C30 C32 3.7(10) . . . . ?
C35 C37 C38 C40 161.3(7) . . . . ?
C35 C37 C38 C39 -16.5(11) . . . . ?
C35 C37 C36 C34 -7.1(13) . . . . ?
C32 N12 C31 C29 2.6(13) . . . . ?
C23 N11 C24 C26 2.3(13) . . . . ?
C24 N11 C23 C25 -2.2(14) . . . . ?
C31 N12 C32 C30 -3.2(13) . . . . ?
C21 C20 C19 N8 179.0(8) . . . . ?
C21 C20 C19 C18 -1.4(12) . . . . ?
C33 N13 C34 C36 1.2(15) . . . . ?
C34 N13 C33 C35 -2.8(13) . . . . ?
C41 N14 C42 C40 -0.5(15) . . . . ?
C39 C38 C40 C42 0.9(12) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.417
_oxdiff_exptl_absorpt_empirical_full_min 0.749
_vrf_PLAT082_ltb-106-002b_350_redmp_ref2 
;
PROBLEM: High R1 Value ..................................       0.11 Report
RESPONSE: This is a high temperature data set which resulted in a lower quality
diffraction pattern. The twinning in the crystal also resulted in residual density
peaks which could not be modelled as they were not in chemically reasonable
 positions.
;
_vrf_PLAT084_ltb-106-002b_350_redmp_ref2 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.34 Report
RESPONSE:  This is a high temperature data set which resulted in a lower quality
diffraction pattern. The twinning in the crystal also resulted in residual density
peaks which could not be modelled as they were not in chemically reasonable
 positions.
;
# start Validation Reply Form
_vrf_PLAT094_ltb-106-002b_350_redmp_ref2 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       7.74 Report
RESPONSE: This peak is a result of minor non-merohedral twinning as
evidenced by a slight splitting of the diffraction peaks. The residual Q peak is
not in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
_vrf_PLAT097_ltb-106-002b_350_redmp_ref2 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.72 eA-3  
RESPONSE: This peak is a result of minor non-merohedral twinning as
evidenced by a slight splitting of the diffraction peaks. The residual Q peak is
not in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
_vrf_PLAT971_ltb-106-002b_350_redmp_ref2 
;
PROBLEM: Check Calcd Resid. Dens.  1.34A   From F1              2.79 eA-3  
RESPONSE: This peak is a result of minor non-merohedral twinning as
evidenced by a slight splitting of the diffraction peaks. The residual Q peak is
not in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
####################################################################### 
# 
# 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_ltb-115-002y_110_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102714'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(B F4), 2(C10 H8 N4)'
_chemical_formula_sum            'C42 H34 B2 F8 Fe N18'
_chemical_formula_weight         1020.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 N18 B2 F8'
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'
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'

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

_cell_length_a                   9.8200(4)
_cell_length_b                   10.0724(4)
_cell_length_c                   22.5535(12)
_cell_angle_alpha                92.684(4)
_cell_angle_beta                 100.135(4)
_cell_angle_gamma                94.567(3)
_cell_volume                     2184.79(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5067
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      71.8250
_cell_measurement_theta_min      4.3630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 5 -2 0.0828
0 0 -14 0.0375
0 0 14 0.0037
5 -3 -9 0.1123
-5 3 6 0.1656
-1 -6 2 0.0631
-5 -4 1 0.1071
-6 1 0 0.1158
3 -6 2 0.0996
6 0 0 0.1108

_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.051
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
3.5658 5.1099 -1.9441 0.2309 0.9653 0.1216
0.1956 -0.1938 -14.4262 0.9570 -0.2293 -0.1775
0.1296 -0.0073 14.3278 -0.9456 0.2260 0.2339
4.8581 -2.9936 -8.9470 0.6654 -0.1601 0.7291
-5.4289 3.3246 5.8464 -0.4690 0.1133 -0.8759
-0.5906 -6.4134 2.4463 -0.2157 -0.8995 0.3799
-4.8328 -3.8268 1.4525 -0.2142 -0.8966 -0.3875
-6.2562 0.5843 -0.2329 -0.1008 -0.4249 -0.8996
2.8774 -5.9254 2.2656 -0.1339 -0.5561 0.8202
6.2502 -0.0238 0.0190 0.1185 0.4989 0.8585

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15714
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.966
_diffrn_reflns_theta_min         3.990
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_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    -70.00  31.00   1.00    2.00    --  -42.28  57.00 -90.00  101
  2  ω    -92.00  -2.00   1.00    2.00    --  -42.28 125.00  30.00   90
  3  ω    -62.00  31.00   1.00    2.00    --  -42.28  57.00 150.00   93
  4  ω    -71.00  34.00   1.00    2.00    --  -42.28  77.00   0.00  105
  5  ω     88.00 126.00   1.00    8.00    --  103.72 -30.00 120.00   38
  6  ω     37.00  70.00   1.00    8.00    --  103.72 -94.00  90.00   33
  7  ω    100.00 130.00   1.00    8.00    --  103.72 -30.00 -30.00   30
  8  ω     90.00 115.00   1.00    8.00    --  103.72-125.00-180.00   25
  9  ω     36.00  63.00   1.00    8.00    --  103.72 -30.00 120.00   27
 10  ω     60.00 114.00   1.00    8.00    --  103.72-125.00 -30.00   54
 11  ω     94.00 134.00   1.00    8.00    --  103.72 125.00 120.00   40
 12  ω     79.00 176.00   1.00    8.00    --  103.72  45.00 -60.00   97
 13  ω     92.00 117.00   1.00    8.00    --  103.72-125.00 -60.00   25
 14  ω     90.00 177.00   1.00    8.00    --  103.72  45.00-150.00   87
 15  ω     34.00  68.00   1.00    8.00    --  103.72-125.00 -60.00   34
 16  ω     43.00 109.00   1.00    8.00    --  103.72 -94.00  30.00   66
 17  ω     97.00 122.00   1.00    8.00    --  103.72 125.00-120.00   25
 18  ω    117.00 172.00   1.00    8.00    --  103.72 125.00  90.00   55
 19  ω     28.00  77.00   1.00    8.00    --  103.72 -30.00 -30.00   49
 20  ω     28.00 135.00   1.00    8.00    --  103.72 -77.00 120.00  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      0.0191905000
_diffrn_orient_matrix_UB_12      0.0066215000
_diffrn_orient_matrix_UB_13      -0.0661688000
_diffrn_orient_matrix_UB_21      0.0803049000
_diffrn_orient_matrix_UB_22      0.1386301000
_diffrn_orient_matrix_UB_23      0.0151192000
_diffrn_orient_matrix_UB_31      0.1370591000
_diffrn_orient_matrix_UB_32      -0.0661163000
_diffrn_orient_matrix_UB_33      0.0150533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7005
_reflns_number_total             8279
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8279
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0693
_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)+(0.1104P)²+2.1312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1936
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 F6-B2 \\sim F7-B2 \\sim F8-B2 \\sim F5-B2
 with sigma of 0.002
 F6-F7 \\sim F8-F5
 with sigma of 0.002
3. Rigid body (RIGU) restrains
 F6, F8, B2, F7, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N10(H10), N5(H5), N6(H6), C18(H18), C30(H30), C2(H2), C16(H16),
 C29(H29), C31(H31), C13(H13), C1(H1a), C7(H7), C22(H22), C32(H32), C17(H17),
 C6(H6a), C21(H21), C5(H5a), C35(H35), C39(H39), C42(H42), C10(H10a), C40(H40),
 C11(H11), C41(H41), C25(H25), C12(H12), C23(H23), C36(H36), C33(H33), C24(H24),
  C34(H34), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.51068(5) 0.77499(5) 0.75174(2) 0.02596(16) Uani 1 1 d . . . . .
F4 F 0.9475(3) 0.8421(3) 0.49841(13) 0.0580(7) Uani 1 1 d . . . . .
F1 F 0.7368(3) 0.7341(3) 0.46079(13) 0.0543(7) Uani 1 1 d . . . . .
F2 F 0.8537(3) 0.6832(3) 0.55191(13) 0.0604(7) Uani 1 1 d . . . . .
F3 F 0.9290(3) 0.6239(3) 0.46525(16) 0.0634(8) Uani 1 1 d . . . . .
N8 N 0.6129(3) 0.7186(3) 0.82723(13) 0.0276(6) Uani 1 1 d . . . . .
N4 N 0.3439(3) 0.6422(3) 0.73162(14) 0.0314(6) Uani 1 1 d . . . . .
N2 N 0.6359(3) 0.9366(3) 0.74240(14) 0.0309(6) Uani 1 1 d . . . . .
N1 N 0.7560(3) 0.9995(3) 0.77161(15) 0.0339(7) Uani 1 1 d . . . . .
H1 H 0.8104 0.9675 0.8005 0.041 Uiso 1 1 calc R U . . .
N10 N 0.3341(3) 0.9677(3) 0.81240(15) 0.0342(7) Uani 1 1 d . . . . .
H10 H 0.2817 0.9908 0.7806 0.041 Uiso 1 1 calc R U . . .
N7 N 0.6319(3) 0.6469(3) 0.72127(14) 0.0318(6) Uani 1 1 d . . . . .
N9 N 0.4294(3) 0.8779(3) 0.81262(14) 0.0307(6) Uani 1 1 d . . . . .
N3 N 0.4068(3) 0.8477(3) 0.68028(14) 0.0297(6) Uani 1 1 d . . . . .
N14 N 0.4399(3) 0.4005(3) 0.84489(17) 0.0383(7) Uani 1 1 d . . . . .
N5 N 0.2903(3) 0.5348(3) 0.75533(16) 0.0358(7) Uani 1 1 d . . . . .
H5 H 0.3288 0.5011 0.7877 0.043 Uiso 1 1 calc R U . . .
N13 N 0.7171(3) 0.2176(3) 0.97200(16) 0.0361(7) Uani 1 1 d . . . . .
N17 N 0.1958(3) 0.7645(3) 0.42277(15) 0.0368(7) Uani 1 1 d . . . . .
N18 N 0.4985(3) 0.6606(4) 0.56364(15) 0.0410(8) Uani 1 1 d . . . . .
N6 N 0.6585(3) 0.6009(3) 0.66823(15) 0.0377(7) Uani 1 1 d . . . . .
H6 H 0.6186 0.6238 0.6336 0.045 Uiso 1 1 calc R U . . .
N12 N 0.7515(3) 0.2836(4) 1.02108(17) 0.0417(8) Uani 1 1 d . . . . .
N16 N 0.1847(4) 0.8882(3) 0.42222(16) 0.0401(7) Uani 1 1 d . . . . .
N11 N 1.0424(4) 0.1242(4) 1.15175(17) 0.0451(8) Uani 1 1 d . . . . .
C3 C 0.5816(4) 1.0201(4) 0.70127(16) 0.0311(7) Uani 1 1 d . . . . .
C15 C 0.7068(3) 0.6269(3) 0.82633(17) 0.0303(7) Uani 1 1 d . . . . .
C20 C 0.4885(4) 0.8703(4) 0.87052(17) 0.0321(7) Uani 1 1 d . . . . .
C14 C 0.7159(4) 0.5872(3) 0.76469(17) 0.0312(7) Uani 1 1 d . . . . .
C19 C 0.5944(4) 0.7759(3) 0.88040(16) 0.0300(7) Uani 1 1 d . . . . .
C9 C 0.2526(4) 0.6629(4) 0.68194(17) 0.0320(7) Uani 1 1 d . . . . .
N15 N -0.1241(4) 0.9949(4) 0.28454(17) 0.0513(10) Uani 1 1 d . . . . .
C4 C 0.4502(4) 0.9685(4) 0.66328(17) 0.0315(7) Uani 1 1 d . . . . .
C8 C 0.2860(4) 0.7823(4) 0.65161(17) 0.0316(7) Uani 1 1 d . . . . .
C28 C 0.6197(4) 0.2802(4) 0.92979(18) 0.0337(8) Uani 1 1 d . . . . .
C18 C 0.6701(4) 0.7425(4) 0.93439(18) 0.0359(8) Uani 1 1 d . . . . .
H18 H 0.6591 0.7846 0.9706 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6189(4) 0.2536(4) 0.86949(19) 0.0371(8) Uani 1 1 d . . . . .
H30 H 0.6774 0.1945 0.8567 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6701(4) 1.1377(4) 0.70498(19) 0.0379(8) Uani 1 1 d . . . . .
H2 H 0.6572 1.2118 0.6822 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7819(4) 0.5865(4) 0.87923(18) 0.0347(8) Uani 1 1 d . . . . .
H16 H 0.8437 0.5215 0.8781 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5254(4) 0.3628(4) 0.9478(2) 0.0382(8) Uani 1 1 d . . . . .
H29 H 0.5219 0.3794 0.9884 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4374(4) 0.4192(4) 0.9033(2) 0.0397(9) Uani 1 1 d . . . . .
H31 H 0.3728 0.4731 0.9148 0.048 Uiso 1 1 calc R U . . .
C38 C 0.3028(4) 0.7316(4) 0.46994(18) 0.0349(8) Uani 1 1 d . . . . .
C13 C 0.7965(4) 0.5018(4) 0.7373(2) 0.0402(9) Uani 1 1 d . . . . .
H13 H 0.8625 0.4487 0.7562 0.048 Uiso 1 1 calc R U . . .
C1 C 0.7802(4) 1.1192(4) 0.74985(19) 0.0388(8) Uani 1 1 d . . . . .
H1A H 0.8580 1.1792 0.7628 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2071(4) 0.8344(4) 0.60217(17) 0.0365(8) Uani 1 1 d . . . . .
H7 H 0.1265 0.7869 0.5813 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3327(4) 1.0156(4) 0.86842(19) 0.0386(8) Uani 1 1 d . . . . .
H22 H 0.2756 1.0785 0.8792 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5288(4) 0.3170(4) 0.8283(2) 0.0386(8) Uani 1 1 d . . . . .
H32 H 0.5296 0.3012 0.7874 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7634(4) 0.6448(4) 0.93395(18) 0.0375(8) Uani 1 1 d . . . . .
H17 H 0.8127 0.6189 0.9700 0.045 Uiso 1 1 calc R U . . .
C37 C 0.0748(4) 0.9191(4) 0.37594(18) 0.0393(9) Uani 1 1 d . . . . .
C6 C 0.2509(4) 0.9584(4) 0.58457(17) 0.0381(9) Uani 1 1 d . . . . .
H6A H 0.1990 0.9950 0.5518 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4295(4) 0.9565(4) 0.90741(19) 0.0393(9) Uani 1 1 d . . . . .
H21 H 0.4513 0.9704 0.9492 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3725(4) 1.0281(4) 0.61593(17) 0.0361(8) Uani 1 1 d . . . . .
H5A H 0.4010 1.1127 0.6054 0.043 Uiso 1 1 calc R U . . .
C35 C -0.0376(4) 0.8310(5) 0.3529(2) 0.0449(10) Uani 1 1 d . . . . .
H35 H -0.0486 0.7468 0.3676 0.054 Uiso 1 1 calc R U . . .
C39 C 0.2813(4) 0.6120(4) 0.49554(19) 0.0394(9) Uani 1 1 d . . . . .
H39 H 0.2025 0.5540 0.4813 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5191(4) 0.7726(4) 0.5364(2) 0.0430(9) Uani 1 1 d . . . . .
H42 H 0.6018 0.8259 0.5494 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1399(4) 0.5664(4) 0.6737(2) 0.0431(9) Uani 1 1 d . . . . .
H10A H 0.0629 0.5577 0.6428 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8512(4) 0.2246(4) 1.0640(2) 0.0416(9) Uani 1 1 d . . . . .
C40 C 0.4244(4) 0.8140(4) 0.4898(2) 0.0403(9) Uani 1 1 d . . . . .
H40 H 0.4412 0.8941 0.4724 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1680(4) 0.4871(4) 0.7215(2) 0.0443(9) Uani 1 1 d . . . . .
H11 H 0.1121 0.4132 0.7291 0.053 Uiso 1 1 calc R U . . .
C41 C 0.3806(4) 0.5809(4) 0.54309(18) 0.0391(8) Uani 1 1 d . . . . .
H41 H 0.3658 0.5019 0.5617 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8743(4) 0.2789(4) 1.1221(2) 0.0419(9) Uani 1 1 d . . . . .
H25 H 0.8263 0.3496 1.1327 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7558(4) 0.5144(4) 0.6766(2) 0.0435(9) Uani 1 1 d . . . . .
H12 H 0.7903 0.4699 0.6461 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9708(4) 0.2257(4) 1.1644(2) 0.0429(9) Uani 1 1 d . . . . .
H23 H 0.9867 0.2626 1.2038 0.051 Uiso 1 1 calc R U . . .
C36 C 0.0866(5) 1.0484(4) 0.3553(2) 0.0460(10) Uani 1 1 d . . . . .
H36 H 0.1606 1.1101 0.3719 0.055 Uiso 1 1 calc R U . . .
C33 C -0.1350(5) 0.8729(5) 0.3062(2) 0.0512(11) Uani 1 1 d . . . . .
H33 H -0.2109 0.8137 0.2892 0.061 Uiso 1 1 calc R U . . .
C24 C 1.0173(5) 0.0723(6) 1.0953(2) 0.0615(14) Uani 1 1 d . . . . .
H24 H 1.0654 0.0005 1.0860 0.074 Uiso 1 1 calc R U . . .
C34 C -0.0148(5) 1.0796(5) 0.3100(2) 0.0494(10) Uani 1 1 d . . . . .
H34 H -0.0079 1.1647 0.2960 0.059 Uiso 1 1 calc R U . . .
C26 C 0.9234(5) 0.1191(6) 1.0496(2) 0.0638(15) Uani 1 1 d . . . . .
H26 H 0.9094 0.0807 1.0104 0.077 Uiso 1 1 calc R U . . .
B1 B 0.8667(5) 0.7218(5) 0.4943(2) 0.0418(10) Uani 1 1 d . . . . .
F8 F 0.1643(3) 0.2475(3) 0.92127(12) 0.0602(7) Uani 1 1 d D U . . .
F7 F -0.0640(3) 0.2538(4) 0.88199(19) 0.0904(12) Uani 1 1 d D U . . .
F5 F 0.0910(5) 0.2494(7) 0.82341(17) 0.136(2) Uani 1 1 d D U . . .
B2 B 0.0685(2) 0.2914(3) 0.87817(15) 0.0511(12) Uani 1 1 d D U . . .
F6 F 0.0883(5) 0.4250(4) 0.8790(4) 0.203(4) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 1.952(3) . ?
Fe1 N4 2.002(3) . ?
Fe1 N2 2.003(3) . ?
Fe1 N7 2.001(3) . ?
Fe1 N9 1.995(3) . ?
Fe1 N3 1.955(3) . ?
F4 B1 1.385(6) . ?
F1 B1 1.382(5) . ?
F2 B1 1.397(6) . ?
F3 B1 1.397(6) . ?
N8 C15 1.358(5) . ?
N8 C19 1.354(5) . ?
N4 N5 1.340(4) . ?
N4 C9 1.342(5) . ?
N2 N1 1.340(4) . ?
N2 C3 1.350(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.342(5) . ?
N10 H10 0.8600 . ?
N10 N9 1.352(4) . ?
N10 C22 1.334(5) . ?
N7 N6 1.338(4) . ?
N7 C14 1.361(5) . ?
N9 C20 1.341(5) . ?
N3 C4 1.352(5) . ?
N3 C8 1.351(5) . ?
N14 C31 1.326(6) . ?
N14 C32 1.346(5) . ?
N5 H5 0.8600 . ?
N5 C11 1.344(5) . ?
N13 N12 1.243(5) . ?
N13 C28 1.432(5) . ?
N17 N16 1.260(5) . ?
N17 C38 1.429(5) . ?
N18 C42 1.328(6) . ?
N18 C41 1.352(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.339(6) . ?
N12 C27 1.435(5) . ?
N16 C37 1.428(5) . ?
N11 C23 1.333(6) . ?
N11 C24 1.327(6) . ?
C3 C4 1.460(5) . ?
C3 C2 1.402(6) . ?
C15 C14 1.449(5) . ?
C15 C16 1.384(5) . ?
C20 C19 1.460(5) . ?
C20 C21 1.401(5) . ?
C14 C13 1.406(5) . ?
C19 C18 1.381(5) . ?
C9 C8 1.454(5) . ?
C9 C10 1.394(6) . ?
N15 C33 1.347(7) . ?
N15 C34 1.342(7) . ?
C4 C5 1.389(5) . ?
C8 C7 1.391(5) . ?
C28 C30 1.372(6) . ?
C28 C29 1.392(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.398(6) . ?
C30 H30 0.9300 . ?
C30 C32 1.382(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.376(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(6) . ?
C29 H29 0.9300 . ?
C29 C31 1.381(6) . ?
C31 H31 0.9300 . ?
C38 C39 1.377(6) . ?
C38 C40 1.391(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.374(6) . ?
C1 H1A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.386(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.370(6) . ?
C32 H32 0.9300 . ?
C17 H17 0.9300 . ?
C37 C35 1.370(6) . ?
C37 C36 1.406(6) . ?
C6 H6A 0.9300 . ?
C6 C5 1.394(6) . ?
C21 H21 0.9300 . ?
C5 H5A 0.9300 . ?
C35 H35 0.9300 . ?
C35 C33 1.398(6) . ?
C39 H39 0.9300 . ?
C39 C41 1.383(6) . ?
C42 H42 0.9300 . ?
C42 C40 1.378(6) . ?
C10 H10A 0.9300 . ?
C10 C11 1.373(6) . ?
C27 C25 1.370(6) . ?
C27 C26 1.381(7) . ?
C40 H40 0.9300 . ?
C11 H11 0.9300 . ?
C41 H41 0.9300 . ?
C25 H25 0.9300 . ?
C25 C23 1.381(6) . ?
C12 H12 0.9300 . ?
C23 H23 0.9300 . ?
C36 H36 0.9300 . ?
C36 C34 1.361(7) . ?
C33 H33 0.9300 . ?
C24 H24 0.9300 . ?
C24 C26 1.385(7) . ?
C34 H34 0.9300 . ?
C26 H26 0.9300 . ?
F8 B2 1.345(2) . ?
F7 B2 1.345(2) . ?
F5 B2 1.348(2) . ?
B2 F6 1.343(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe1 N4 104.19(12) . . ?
N8 Fe1 N2 98.70(12) . . ?
N8 Fe1 N7 78.72(12) . . ?
N8 Fe1 N9 78.45(12) . . ?
N8 Fe1 N3 174.53(12) . . ?
N4 Fe1 N2 157.06(13) . . ?
N7 Fe1 N4 91.81(12) . . ?
N7 Fe1 N2 94.11(12) . . ?
N9 Fe1 N4 93.05(13) . . ?
N9 Fe1 N2 90.03(13) . . ?
N9 Fe1 N7 157.16(13) . . ?
N3 Fe1 N4 78.53(13) . . ?
N3 Fe1 N2 78.53(13) . . ?
N3 Fe1 N7 106.09(12) . . ?
N3 Fe1 N9 96.75(12) . . ?
C15 N8 Fe1 120.2(2) . . ?
C19 N8 Fe1 119.6(2) . . ?
C19 N8 C15 120.1(3) . . ?
N5 N4 Fe1 137.9(2) . . ?
N5 N4 C9 106.2(3) . . ?
C9 N4 Fe1 115.8(2) . . ?
N1 N2 Fe1 137.7(3) . . ?
N1 N2 C3 106.1(3) . . ?
C3 N2 Fe1 115.3(2) . . ?
N2 N1 H1 124.4 . . ?
N2 N1 C1 111.1(3) . . ?
C1 N1 H1 124.4 . . ?
N9 N10 H10 124.7 . . ?
C22 N10 H10 124.7 . . ?
C22 N10 N9 110.6(3) . . ?
N6 N7 Fe1 138.2(3) . . ?
N6 N7 C14 106.5(3) . . ?
C14 N7 Fe1 115.3(2) . . ?
N10 N9 Fe1 137.2(3) . . ?
C20 N9 Fe1 116.2(2) . . ?
C20 N9 N10 106.2(3) . . ?
C4 N3 Fe1 119.6(2) . . ?
C8 N3 Fe1 119.6(3) . . ?
C8 N3 C4 120.5(3) . . ?
C31 N14 C32 117.9(3) . . ?
N4 N5 H5 124.7 . . ?
N4 N5 C11 110.7(3) . . ?
C11 N5 H5 124.7 . . ?
N12 N13 C28 112.6(3) . . ?
N16 N17 C38 112.5(3) . . ?
C42 N18 C41 118.1(4) . . ?
N7 N6 H6 124.7 . . ?
N7 N6 C12 110.6(3) . . ?
C12 N6 H6 124.7 . . ?
N13 N12 C27 113.9(3) . . ?
N17 N16 C37 111.8(3) . . ?
C24 N11 C23 117.3(4) . . ?
N2 C3 C4 114.9(3) . . ?
N2 C3 C2 109.9(3) . . ?
C2 C3 C4 135.1(3) . . ?
N8 C15 C14 110.3(3) . . ?
N8 C15 C16 121.3(3) . . ?
C16 C15 C14 128.4(3) . . ?
N9 C20 C19 114.6(3) . . ?
N9 C20 C21 109.9(3) . . ?
C21 C20 C19 135.5(4) . . ?
N7 C14 C15 115.5(3) . . ?
N7 C14 C13 109.4(3) . . ?
C13 C14 C15 135.0(4) . . ?
N8 C19 C20 110.6(3) . . ?
N8 C19 C18 120.9(3) . . ?
C18 C19 C20 128.4(3) . . ?
N4 C9 C8 115.1(3) . . ?
N4 C9 C10 110.3(3) . . ?
C10 C9 C8 134.4(4) . . ?
C34 N15 C33 117.6(4) . . ?
N3 C4 C3 110.6(3) . . ?
N3 C4 C5 121.1(3) . . ?
C5 C4 C3 128.4(4) . . ?
N3 C8 C9 110.8(3) . . ?
N3 C8 C7 120.8(4) . . ?
C7 C8 C9 128.2(3) . . ?
C30 C28 N13 117.6(3) . . ?
C30 C28 C29 119.8(4) . . ?
C29 C28 N13 122.5(4) . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C17 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C28 C30 H30 120.9 . . ?
C28 C30 C32 118.2(4) . . ?
C32 C30 H30 120.9 . . ?
C3 C2 H2 127.7 . . ?
C1 C2 C3 104.7(3) . . ?
C1 C2 H2 127.7 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C28 C29 H29 121.2 . . ?
C31 C29 C28 117.6(4) . . ?
C31 C29 H29 121.2 . . ?
N14 C31 C29 123.5(4) . . ?
N14 C31 H31 118.3 . . ?
C29 C31 H31 118.3 . . ?
C39 C38 N17 116.8(3) . . ?
C39 C38 C40 120.3(4) . . ?
C40 C38 N17 122.8(4) . . ?
C14 C13 H13 127.8 . . ?
C12 C13 C14 104.4(4) . . ?
C12 C13 H13 127.8 . . ?
N1 C1 C2 108.1(3) . . ?
N1 C1 H1A 125.9 . . ?
C2 C1 H1A 125.9 . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
N10 C22 H22 125.7 . . ?
N10 C22 C21 108.5(3) . . ?
C21 C22 H22 125.7 . . ?
N14 C32 C30 122.8(4) . . ?
N14 C32 H32 118.6 . . ?
C30 C32 H32 118.6 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.3 . . ?
C35 C37 N16 123.2(4) . . ?
C35 C37 C36 120.8(4) . . ?
C36 C37 N16 116.0(4) . . ?
C7 C6 H6A 120.0 . . ?
C7 C6 C5 120.1(3) . . ?
C5 C6 H6A 120.0 . . ?
C20 C21 H21 127.6 . . ?
C22 C21 C20 104.8(3) . . ?
C22 C21 H21 127.6 . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
C37 C35 H35 121.4 . . ?
C37 C35 C33 117.1(4) . . ?
C33 C35 H35 121.4 . . ?
C38 C39 H39 121.1 . . ?
C38 C39 C41 117.8(4) . . ?
C41 C39 H39 121.1 . . ?
N18 C42 H42 118.3 . . ?
N18 C42 C40 123.4(4) . . ?
C40 C42 H42 118.3 . . ?
C9 C10 H10A 127.7 . . ?
C11 C10 C9 104.6(4) . . ?
C11 C10 H10A 127.7 . . ?
C25 C27 N12 116.6(4) . . ?
C25 C27 C26 119.6(4) . . ?
C26 C27 N12 123.8(4) . . ?
C38 C40 H40 121.2 . . ?
C42 C40 C38 117.6(4) . . ?
C42 C40 H40 121.2 . . ?
N5 C11 C10 108.1(4) . . ?
N5 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
N18 C41 C39 122.7(4) . . ?
N18 C41 H41 118.6 . . ?
C39 C41 H41 118.6 . . ?
C27 C25 H25 120.9 . . ?
C27 C25 C23 118.2(4) . . ?
C23 C25 H25 120.9 . . ?
N6 C12 C13 109.1(4) . . ?
N6 C12 H12 125.5 . . ?
C13 C12 H12 125.5 . . ?
N11 C23 C25 123.5(4) . . ?
N11 C23 H23 118.2 . . ?
C25 C23 H23 118.2 . . ?
C37 C36 H36 121.3 . . ?
C34 C36 C37 117.3(4) . . ?
C34 C36 H36 121.3 . . ?
N15 C33 C35 123.1(5) . . ?
N15 C33 H33 118.5 . . ?
C35 C33 H33 118.5 . . ?
N11 C24 H24 118.2 . . ?
N11 C24 C26 123.6(5) . . ?
C26 C24 H24 118.2 . . ?
N15 C34 C36 124.0(5) . . ?
N15 C34 H34 118.0 . . ?
C36 C34 H34 118.0 . . ?
C27 C26 C24 117.8(5) . . ?
C27 C26 H26 121.1 . . ?
C24 C26 H26 121.1 . . ?
F4 B1 F2 110.2(4) . . ?
F4 B1 F3 109.5(4) . . ?
F1 B1 F4 109.7(4) . . ?
F1 B1 F2 109.7(4) . . ?
F1 B1 F3 108.4(4) . . ?
F3 B1 F2 109.3(4) . . ?
F8 B2 F5 109.5(2) . . ?
F7 B2 F8 114.9(3) . . ?
F7 B2 F5 108.6(3) . . ?
F6 B2 F8 108.9(4) . . ?
F6 B2 F7 110.1(2) . . ?
F6 B2 F5 104.3(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 C15 C14 1.2(4) . . . . ?
Fe1 N8 C15 C16 179.1(3) . . . . ?
Fe1 N8 C19 C20 3.3(4) . . . . ?
Fe1 N8 C19 C18 -176.9(3) . . . . ?
Fe1 N4 N5 C11 177.6(3) . . . . ?
Fe1 N4 C9 C8 -2.4(4) . . . . ?
Fe1 N4 C9 C10 -178.4(3) . . . . ?
Fe1 N2 N1 C1 -169.3(3) . . . . ?
Fe1 N2 C3 C4 -9.8(4) . . . . ?
Fe1 N2 C3 C2 171.5(2) . . . . ?
Fe1 N7 N6 C12 178.8(3) . . . . ?
Fe1 N7 C14 C15 -1.0(4) . . . . ?
Fe1 N7 C14 C13 -179.1(2) . . . . ?
Fe1 N9 C20 C19 -6.2(4) . . . . ?
Fe1 N9 C20 C21 174.7(3) . . . . ?
Fe1 N3 C4 C3 5.0(4) . . . . ?
Fe1 N3 C4 C5 -174.4(3) . . . . ?
Fe1 N3 C8 C9 0.9(4) . . . . ?
Fe1 N3 C8 C7 177.3(3) . . . . ?
N8 C15 C14 N7 -0.1(4) . . . . ?
N8 C15 C14 C13 177.4(4) . . . . ?
N8 C15 C16 C17 -2.2(5) . . . . ?
N8 C19 C18 C17 -2.2(5) . . . . ?
N4 N5 C11 C10 -0.1(5) . . . . ?
N4 C9 C8 N3 1.0(4) . . . . ?
N4 C9 C8 C7 -175.0(3) . . . . ?
N4 C9 C10 C11 0.5(5) . . . . ?
N2 N1 C1 C2 1.2(4) . . . . ?
N2 C3 C4 N3 3.3(4) . . . . ?
N2 C3 C4 C5 -177.3(4) . . . . ?
N2 C3 C2 C1 0.7(4) . . . . ?
N1 N2 C3 C4 178.8(3) . . . . ?
N1 N2 C3 C2 0.0(4) . . . . ?
N10 N9 C20 C19 179.2(3) . . . . ?
N10 N9 C20 C21 0.1(4) . . . . ?
N10 C22 C21 C20 0.1(4) . . . . ?
N7 N6 C12 C13 -0.2(5) . . . . ?
N7 C14 C13 C12 0.0(4) . . . . ?
N9 N10 C22 C21 0.0(4) . . . . ?
N9 C20 C19 N8 2.0(4) . . . . ?
N9 C20 C19 C18 -177.7(4) . . . . ?
N9 C20 C21 C22 -0.1(4) . . . . ?
N3 C4 C5 C6 -2.4(5) . . . . ?
N3 C8 C7 C6 -3.3(5) . . . . ?
N5 N4 C9 C8 175.4(3) . . . . ?
N5 N4 C9 C10 -0.6(4) . . . . ?
N13 N12 C27 C25 -168.5(4) . . . . ?
N13 N12 C27 C26 11.9(7) . . . . ?
N13 C28 C30 C32 -177.7(3) . . . . ?
N13 C28 C29 C31 179.2(3) . . . . ?
N17 N16 C37 C35 25.4(5) . . . . ?
N17 N16 C37 C36 -155.6(4) . . . . ?
N17 C38 C39 C41 -177.1(3) . . . . ?
N17 C38 C40 C42 178.9(4) . . . . ?
N18 C42 C40 C38 -1.5(6) . . . . ?
N6 N7 C14 C15 178.0(3) . . . . ?
N6 N7 C14 C13 -0.1(4) . . . . ?
N12 N13 C28 C30 152.4(4) . . . . ?
N12 N13 C28 C29 -29.2(5) . . . . ?
N12 C27 C25 C23 -179.2(4) . . . . ?
N12 C27 C26 C24 179.6(5) . . . . ?
N16 N17 C38 C39 146.9(4) . . . . ?
N16 N17 C38 C40 -33.4(5) . . . . ?
N16 C37 C35 C33 -177.8(4) . . . . ?
N16 C37 C36 C34 178.3(4) . . . . ?
N11 C24 C26 C27 -0.8(10) . . . . ?
C3 N2 N1 C1 -0.7(4) . . . . ?
C3 C4 C5 C6 178.3(4) . . . . ?
C3 C2 C1 N1 -1.1(4) . . . . ?
C15 N8 C19 C20 -179.8(3) . . . . ?
C15 N8 C19 C18 0.0(5) . . . . ?
C15 C14 C13 C12 -177.6(4) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C20 C19 C18 C17 177.5(4) . . . . ?
C14 N7 N6 C12 0.1(4) . . . . ?
C14 C15 C16 C17 175.4(3) . . . . ?
C14 C13 C12 N6 0.1(5) . . . . ?
C19 N8 C15 C14 -175.7(3) . . . . ?
C19 N8 C15 C16 2.3(5) . . . . ?
C19 C20 C21 C22 -178.9(4) . . . . ?
C19 C18 C17 C16 2.3(6) . . . . ?
C9 N4 N5 C11 0.4(4) . . . . ?
C9 C8 C7 C6 172.4(4) . . . . ?
C9 C10 C11 N5 -0.2(5) . . . . ?
C4 N3 C8 C9 -173.2(3) . . . . ?
C4 N3 C8 C7 3.2(5) . . . . ?
C4 C3 C2 C1 -177.7(4) . . . . ?
C8 N3 C4 C3 179.1(3) . . . . ?
C8 N3 C4 C5 -0.3(5) . . . . ?
C8 C9 C10 C11 -174.4(4) . . . . ?
C8 C7 C6 C5 0.5(6) . . . . ?
C28 N13 N12 C27 -178.9(3) . . . . ?
C28 C30 C32 N14 -1.7(6) . . . . ?
C28 C29 C31 N14 -1.2(6) . . . . ?
C30 C28 C29 C31 -2.4(5) . . . . ?
C2 C3 C4 N3 -178.4(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C16 C15 C14 N7 -177.9(3) . . . . ?
C16 C15 C14 C13 -0.4(7) . . . . ?
C29 C28 C30 C32 3.8(6) . . . . ?
C31 N14 C32 C30 -1.8(6) . . . . ?
C38 N17 N16 C37 -178.4(3) . . . . ?
C38 C39 C41 N18 -2.2(6) . . . . ?
C7 C6 C5 C4 2.3(6) . . . . ?
C22 N10 N9 Fe1 -172.9(3) . . . . ?
C22 N10 N9 C20 0.0(4) . . . . ?
C32 N14 C31 C29 3.3(6) . . . . ?
C37 C35 C33 N15 -1.5(6) . . . . ?
C37 C36 C34 N15 0.2(7) . . . . ?
C21 C20 C19 N8 -179.2(4) . . . . ?
C21 C20 C19 C18 1.1(7) . . . . ?
C35 C37 C36 C34 -2.6(6) . . . . ?
C39 C38 C40 C42 -1.4(6) . . . . ?
C42 N18 C41 C39 -0.6(6) . . . . ?
C10 C9 C8 N3 175.7(4) . . . . ?
C10 C9 C8 C7 -0.3(7) . . . . ?
C27 C25 C23 N11 -0.1(6) . . . . ?
C40 C38 C39 C41 3.2(6) . . . . ?
C41 N18 C42 C40 2.5(6) . . . . ?
C25 C27 C26 C24 0.1(8) . . . . ?
C23 N11 C24 C26 1.0(8) . . . . ?
C36 C37 C35 C33 3.2(6) . . . . ?
C33 N15 C34 C36 1.5(6) . . . . ?
C24 N11 C23 C25 -0.5(7) . . . . ?
C34 N15 C33 C35 -0.8(6) . . . . ?
C26 C27 C25 C23 0.4(7) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.825
# start Validation Reply Form
_vrf_PLAT971_ltb-115-002y_110_red_ref 
;
PROBLEM: Check Calcd Resid. Dens.  1.31A   From C36             1.57 eA-3  
RESPONSE: This peak is a result of minor non-merohedral twinning as evidenced
by a slight splitting of the diffraction peaks. The residual Q peak is not
in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
####################################################################### 
# 
# 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_ltb-106-003a_rt_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102718'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(B F4), 2(C12 H10 N2)'
_chemical_formula_sum            'C46 H38 B2 F8 Fe N14'
_chemical_formula_weight         1016.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C46 H38 B2 F8 N14'
_chemical_oxdiff_usercomment     RT
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                   10.4294(5)
_cell_length_b                   18.5284(11)
_cell_length_c                   24.7378(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.669(4)
_cell_angle_gamma                90
_cell_volume                     4712.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.0110
_cell_measurement_theta_min      4.2700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 15 0.0521
1 -12 -2 0.0242
-2 0 -15 0.0328
-5 1 12 0.0153
-4 -5 -11 0.0420
7 2 -2 0.0252
5 -1 -12 0.0210
1 -4 -15 0.0248
-1 10 -8 0.0258
-1 12 3 0.0299
2 -8 11 0.0452

_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.037
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.5702 -0.4849 14.7593 0.3344 0.2314 0.9136
0.5903 -11.8926 -2.1120 0.7336 0.5043 -0.4556
-1.5388 -0.0434 -14.8030 -0.3008 -0.2083 -0.9307
-5.2771 0.8296 11.9700 0.5033 -0.7300 0.4624
-3.5430 -4.5797 -10.6593 0.2130 -0.3118 -0.9260
6.6281 2.4507 -2.3224 -0.5472 0.7956 0.2599
5.4561 -0.6228 -11.5213 -0.5147 0.7466 -0.4215
1.1140 -3.6827 -15.2934 -0.1916 0.2759 -0.9419
-1.4633 9.9930 -7.5128 -0.8069 -0.5557 -0.2004
-0.5248 11.8370 2.7044 -0.7178 -0.4934 0.4912
1.6543 -7.7198 10.8336 0.7265 0.5007 0.4706

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25171
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.946
_diffrn_reflns_theta_min         3.625
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -2.00   1.00   10.00    --  -42.16 125.00 120.00   90
  2  ω   -116.00 -18.00   1.00   10.00    --  -42.16 -38.00 -60.00   98
  3  ω    -92.00  -2.00   1.00   10.00    --  -42.16 125.00  90.00   90
  4  ω     31.00 118.00   1.00   40.00    --  103.72-125.00 -90.00   87
  5  ω     31.00 118.00   1.00   40.00    --  103.72-125.00  30.00   87
  6  ω     78.00 177.00   1.00   40.00    --  103.72  45.00 -30.00   99
  7  ω    100.00 175.00   1.00   40.00    --  103.72 125.00-180.00   75
  8  ω     94.00 120.00   1.00   40.00    --  103.72 125.00-120.00   26
  9  ω    144.00 171.00   1.00   40.00    --  103.72 125.00-120.00   27
 10  ω     21.00  81.00   1.00   40.00    --  103.72 -94.00 -60.00   60
 11  ω     21.00  54.00   1.00   40.00    --  103.72 -94.00-150.00   33
 12  ω     36.00 129.00   1.00   40.00    --  103.72 -30.00  30.00   93
;
_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      -0.0482404000
_diffrn_orient_matrix_UB_12      -0.0686121000
_diffrn_orient_matrix_UB_13      0.0255349000
_diffrn_orient_matrix_UB_21      0.1333984000
_diffrn_orient_matrix_UB_22      -0.0358405000
_diffrn_orient_matrix_UB_23      0.0003086000
_diffrn_orient_matrix_UB_31      0.0482049000
_diffrn_orient_matrix_UB_32      0.0304392000
_diffrn_orient_matrix_UB_33      0.0577704000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5430
_reflns_number_total             9068
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9068
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+1.0318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1710
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 F1-F4A \\sim F1-F2A \\sim F1-F3A \\sim F4A-F2A \\sim F4A-F3A \\sim F2A-F3A
 with sigma of 0.04
 B1-F1 \\sim B1-F4A \\sim B1-F2A \\sim B1-F3A
 with sigma of 0.02
 C40B-C39 \\sim C40A-C39 \\sim C41A-C42 \\sim C41B-C42
 with sigma of 0.02
 F2B-F4B \\sim F2B-F3B \\sim F3A-F2A \\sim F2A-F4A
 with sigma of 0.04
 B1-F2B \\sim B1-F4B \\sim B1-F3A \\sim B1-F2A \\sim B1-F1 \\sim B1-F4A \\sim
B1-F3B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40A) = Uanis(C40B)
Uanis(C41A) = Uanis(C41B)
Uanis(F3A) = Uanis(F2B)
Uanis(F2A) = Uanis(F4B)
Uanis(F4A) = Uanis(F3B)
4. Rigid body (RIGU) restrains
 B1, F1, F2B, F4B, F3A, F2A, F4A, F3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=1-FVAR(1)
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=FVAR(1)
 Sof(F2B)=Sof(F4B)=Sof(F3B)=1-FVAR(2)
 Sof(F4A)=Sof(F2A)=Sof(F3A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), N5(H5), N10(H10), C12(H12), C29(H29), C2(H2), C1(H1A),
 C31(H31), C7(H7), C18(H18), C11(H11), C21(H21), C10(H10A), C5(H5A), C32(H32),
 C28(H28), C24(H24), C16(H16), C17(H17), C26(H26), C25(H25), C13(H13), C22(H22),
  C6(H6A), C23(H23), C34(H34), C33(H33), C46(H46), C38(H38), C36(H36), C35(H35),
  C37(H37), C44(H44), C45(H45), C43(H43), C40A(H40A), C41A(H41A), C40B(H40B),
 C41B(H41B)
;
_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 0.41937(5) 0.69946(3) 0.68905(2) 0.04907(17) Uani 1 1 d . . . . .
F7 F 0.1404(3) 0.59423(17) 0.38791(11) 0.0911(8) Uani 1 1 d . . . . .
N2 N 0.2690(3) 0.78122(17) 0.68117(11) 0.0540(8) Uani 1 1 d . . . . .
N3 N 0.3157(3) 0.69032(16) 0.60711(10) 0.0476(7) Uani 1 1 d . . . . .
N7 N 0.5785(3) 0.77588(18) 0.69130(12) 0.0558(8) Uani 1 1 d . . . . .
N9 N 0.3153(3) 0.62147(18) 0.73314(11) 0.0559(8) Uani 1 1 d . . . . .
N4 N 0.5159(3) 0.61377(18) 0.64972(11) 0.0552(8) Uani 1 1 d . . . . .
N1 N 0.2217(3) 0.82918(19) 0.71365(12) 0.0618(9) Uani 1 1 d . . . . .
H1 H 0.2571 0.8384 0.7469 0.074 Uiso 1 1 calc R U . . .
N8 N 0.5298(3) 0.69117(17) 0.76935(11) 0.0520(7) Uani 1 1 d . . . . .
N6 N 0.6289(3) 0.8192(2) 0.65628(13) 0.0643(9) Uani 1 1 d . . . . .
H6 H 0.5914 0.8287 0.6234 0.077 Uiso 1 1 calc R U . . .
N5 N 0.6199(3) 0.57022(18) 0.66183(13) 0.0590(8) Uani 1 1 d . . . . .
H5 H 0.6686 0.5682 0.6935 0.071 Uiso 1 1 calc R U . . .
N10 N 0.2147(3) 0.57538(19) 0.72181(13) 0.0642(9) Uani 1 1 d . . . . .
H10 H 0.1599 0.5755 0.6917 0.077 Uiso 1 1 calc R U . . .
F1 F 0.7187(4) 0.9175(2) 0.47909(14) 0.1356(15) Uani 1 1 d D U . . .
C9 C 0.4673(4) 0.6005(2) 0.59692(13) 0.0527(9) Uani 1 1 d . . . . .
C3 C 0.1852(3) 0.7823(2) 0.63362(14) 0.0515(9) Uani 1 1 d . . . . .
N11 N 1.0219(4) 0.9001(2) 1.12865(15) 0.0777(11) Uani 1 1 d . . . . .
C8 C 0.3521(4) 0.6414(2) 0.57250(13) 0.0521(9) Uani 1 1 d . . . . .
N13 N 0.4583(4) 0.8505(2) 0.56144(16) 0.0780(11) Uani 1 1 d . . . . .
N12 N 0.4057(4) 0.8609(2) 0.80661(15) 0.0781(11) Uani 1 1 d . . . . .
N14 N -0.2132(5) 0.9249(3) 0.26308(16) 0.0845(12) Uani 1 1 d . . . . .
F8 F 0.0722(4) 0.6827(2) 0.32721(19) 0.1372(15) Uani 1 1 d . . . . .
C20 C 0.3757(4) 0.6037(2) 0.78351(14) 0.0580(10) Uani 1 1 d . . . . .
C14 C 0.6659(3) 0.7761(2) 0.73793(15) 0.0565(9) Uani 1 1 d . . . . .
C15 C 0.6366(4) 0.7323(2) 0.78277(14) 0.0555(9) Uani 1 1 d . . . . .
C4 C 0.2131(3) 0.7334(2) 0.59092(13) 0.0518(9) Uani 1 1 d . . . . .
C30 C 0.6027(4) 0.8849(2) 0.89653(15) 0.0600(10) Uani 1 1 d . . . . .
C19 C 0.4922(4) 0.6448(2) 0.80588(14) 0.0556(9) Uani 1 1 d . . . . .
C12 C 0.7453(4) 0.8457(3) 0.67955(18) 0.0741(12) Uani 1 1 d . . . . .
H12 H 0.7980 0.8764 0.6631 0.089 Uiso 1 1 calc R U . . .
C29 C 0.7073(4) 0.8978(3) 0.94331(16) 0.0684(11) Uani 1 1 d . . . . .
H29 H 0.7648 0.9351 0.9396 0.082 Uiso 1 1 calc R U . . .
C2 C 0.0859(4) 0.8322(2) 0.63621(17) 0.0661(11) Uani 1 1 d . . . . .
H2 H 0.0163 0.8436 0.6088 0.079 Uiso 1 1 calc R U . . .
C1 C 0.1136(4) 0.8607(3) 0.68804(18) 0.0703(12) Uani 1 1 d . . . . .
H1A H 0.0655 0.8957 0.7027 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6084(4) 0.9145(3) 0.84611(17) 0.0724(12) Uani 1 1 d . . . . .
H31 H 0.6784 0.9434 0.8413 0.087 Uiso 1 1 calc R U . . .
C27 C 0.8303(4) 0.8765(3) 1.03664(17) 0.0660(11) Uani 1 1 d . . . . .
C7 C 0.2838(4) 0.6333(2) 0.51995(14) 0.0641(11) Uani 1 1 d . . . . .
H7 H 0.3095 0.5992 0.4963 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5631(4) 0.6402(3) 0.85867(15) 0.0702(12) Uani 1 1 d . . . . .
H18 H 0.5378 0.6085 0.8840 0.084 Uiso 1 1 calc R U . . .
F5 F 0.0517(6) 0.5709(3) 0.30264(15) 0.176(2) Uani 1 1 d . . . . .
C11 C 0.6386(4) 0.5306(2) 0.61910(17) 0.0657(11) Uani 1 1 d . . . . .
H11 H 0.7048 0.4972 0.6182 0.079 Uiso 1 1 calc R U . . .
C21 C 0.3133(5) 0.5464(3) 0.80368(17) 0.0740(12) Uani 1 1 d . . . . .
H21 H 0.3362 0.5240 0.8376 0.089 Uiso 1 1 calc R U . . .
C10 C 0.5419(4) 0.5482(2) 0.57654(16) 0.0643(11) Uani 1 1 d . . . . .
H10A H 0.5290 0.5291 0.5413 0.077 Uiso 1 1 calc R U . . .
C5 C 0.1399(4) 0.7281(2) 0.53828(14) 0.0619(10) Uani 1 1 d . . . . .
H5A H 0.0689 0.7581 0.5273 0.074 Uiso 1 1 calc R U . . .
C32 C 0.4952(4) 0.8435(3) 0.90141(18) 0.0709(12) Uani 1 1 d . . . . .
H32 H 0.4868 0.8229 0.9349 0.085 Uiso 1 1 calc R U . . .
C28 C 0.7277(4) 0.8625(3) 0.98937(18) 0.0709(11) Uani 1 1 d . . . . .
H28 H 0.6715 0.8244 0.9927 0.085 Uiso 1 1 calc R U . . .
F6 F -0.0689(3) 0.6109(3) 0.3578(2) 0.194(3) Uani 1 1 d . . . . .
C24 C 0.9461(5) 0.8417(3) 1.12435(18) 0.0776(13) Uani 1 1 d . . . . .
H24 H 0.9590 0.8083 1.1528 0.093 Uiso 1 1 calc R U . . .
C16 C 0.7093(4) 0.7300(3) 0.83543(15) 0.0667(12) Uani 1 1 d . . . . .
H16 H 0.7818 0.7595 0.8450 0.080 Uiso 1 1 calc R U . . .
C17 C 0.6712(5) 0.6832(3) 0.87297(16) 0.0740(13) Uani 1 1 d . . . . .
H17 H 0.7189 0.6805 0.9082 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8499(5) 0.8281(3) 1.08033(18) 0.0729(12) Uani 1 1 d . . . . .
H26 H 0.7984 0.7870 1.0798 0.087 Uiso 1 1 calc R U . . .
C25 C 0.9062(4) 0.9377(3) 1.04148(18) 0.0761(12) Uani 1 1 d . . . . .
H25 H 0.8942 0.9725 1.0140 0.091 Uiso 1 1 calc R U . . .
F4A F 0.9217(6) 0.9200(4) 0.5164(3) 0.1398(19) Uani 0.700(5) 1 d D U P A 1
C13 C 0.7716(4) 0.8192(3) 0.73174(18) 0.0762(13) Uani 1 1 d . . . . .
H13 H 0.8452 0.8281 0.7578 0.091 Uiso 1 1 calc R U . . .
C22 C 0.2103(5) 0.5292(3) 0.76329(18) 0.0736(12) Uani 1 1 d . . . . .
H22 H 0.1495 0.4928 0.7645 0.088 Uiso 1 1 calc R U . . .
C6 C 0.1759(4) 0.6768(3) 0.50310(14) 0.0696(12) Uani 1 1 d . . . . .
H6A H 0.1279 0.6715 0.4681 0.084 Uiso 1 1 calc R U . . .
C23 C 1.0006(5) 0.9469(3) 1.08762(19) 0.0824(14) Uani 1 1 d . . . . .
H23 H 1.0518 0.9883 1.0899 0.099 Uiso 1 1 calc R U . . .
C34 C 0.4000(4) 0.8328(3) 0.8557(2) 0.0755(12) Uani 1 1 d . . . . .
H34 H 0.3284 0.8046 0.8596 0.091 Uiso 1 1 calc R U . . .
C39 C 0.2640(5) 0.8741(3) 0.4717(2) 0.0883(16) Uani 1 1 d D . . . .
C33 C 0.5097(5) 0.9011(3) 0.80242(17) 0.0759(13) Uani 1 1 d . . . . .
H33 H 0.5163 0.9210 0.7685 0.091 Uiso 1 1 calc R U . . .
C46 C -0.1216(6) 0.8755(4) 0.2618(2) 0.0960(18) Uani 1 1 d . . . . .
H46 H -0.1252 0.8482 0.2300 0.115 Uiso 1 1 calc R U . . .
C38 C 0.3649(6) 0.8287(4) 0.4691(2) 0.0988(18) Uani 1 1 d . . . . .
H38 H 0.3700 0.8044 0.4366 0.119 Uiso 1 1 calc R U . . .
C36 C 0.4588(5) 0.8186(3) 0.5138(2) 0.0910(16) Uani 1 1 d . . . . .
H36 H 0.5271 0.7875 0.5106 0.109 Uiso 1 1 calc R U . . .
C42 C -0.0123(6) 0.9016(4) 0.3522(3) 0.116(3) Uani 1 1 d D . . . .
C35 C 0.3610(5) 0.8954(3) 0.5639(2) 0.0873(14) Uani 1 1 d . . . . .
H35 H 0.3586 0.9190 0.5969 0.105 Uiso 1 1 calc R U . . .
B2 B 0.0476(5) 0.6161(3) 0.3456(2) 0.0713(14) Uani 1 1 d . . . . .
C37 C 0.2630(6) 0.9091(3) 0.5205(3) 0.0963(17) Uani 1 1 d . . . . .
H37 H 0.1971 0.9416 0.5242 0.116 Uiso 1 1 calc R U . . .
C44 C -0.0219(6) 0.8619(4) 0.3045(3) 0.110(2) Uani 1 1 d . . . . .
H44 H 0.0390 0.8262 0.3012 0.132 Uiso 1 1 calc R U . . .
F2A F 0.7789(7) 0.9182(4) 0.5689(2) 0.145(2) Uani 0.700(5) 1 d D U P A 1
C45 C -0.2047(7) 0.9623(3) 0.3088(2) 0.108(2) Uani 1 1 d . . . . .
H45 H -0.2673 0.9972 0.3115 0.129 Uiso 1 1 calc R U . . .
C43 C -0.1065(8) 0.9517(4) 0.3529(2) 0.124(3) Uani 1 1 d . . . . .
H43 H -0.1050 0.9799 0.3841 0.149 Uiso 1 1 calc R U . . .
C40A C 0.1717(10) 0.8696(6) 0.4163(3) 0.071(2) Uani 0.519(6) 1 d D . P B 1
H40A H 0.1891 0.8382 0.3891 0.085 Uiso 0.519(6) 1 calc R U P B 1
F3A F 0.7905(8) 0.8196(3) 0.5208(3) 0.157(2) Uani 0.700(5) 1 d D U P A 1
C41A C 0.0716(10) 0.9095(5) 0.4083(3) 0.0722(19) Uani 0.519(6) 1 d D . P B 1
H41A H 0.0511 0.9412 0.4348 0.087 Uiso 0.519(6) 1 calc R U P B 1
B1 B 0.8060(6) 0.8900(4) 0.5202(2) 0.0998(18) Uani 1 1 d D U . . .
C40B C 0.1442(10) 0.9034(6) 0.4360(4) 0.071(2) Uani 0.481(6) 1 d D . P B 2
H40B H 0.0978 0.9424 0.4464 0.085 Uiso 0.481(6) 1 calc R U P B 2
C41B C 0.1099(10) 0.8692(6) 0.3886(4) 0.0722(19) Uani 0.481(6) 1 d D . P B 2
H41B H 0.1549 0.8297 0.3782 0.087 Uiso 0.481(6) 1 calc R U P B 2
F2B F 0.7643(17) 0.8496(8) 0.5596(6) 0.157(2) Uani 0.300(5) 1 d D U P A 2
F4B F 0.9109(16) 0.9279(10) 0.5434(6) 0.145(2) Uani 0.300(5) 1 d D U P A 2
F3B F 0.8749(14) 0.8317(8) 0.4969(6) 0.1398(19) Uani 0.300(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.166(3) . ?
Fe1 N3 2.138(2) . ?
Fe1 N7 2.175(3) . ?
Fe1 N9 2.203(3) . ?
Fe1 N4 2.193(3) . ?
Fe1 N8 2.128(3) . ?
F7 B2 1.362(5) . ?
N2 N1 1.346(4) . ?
N2 C3 1.343(4) . ?
N3 C8 1.345(5) . ?
N3 C4 1.341(5) . ?
N7 N6 1.351(5) . ?
N7 C14 1.345(4) . ?
N9 N10 1.345(5) . ?
N9 C20 1.340(4) . ?
N4 N5 1.345(4) . ?
N4 C9 1.342(4) . ?
N1 H1 0.8600 . ?
N1 C1 1.332(5) . ?
N8 C15 1.344(5) . ?
N8 C19 1.352(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.346(5) . ?
N5 H5 0.8600 . ?
N5 C11 1.328(5) . ?
N10 H10 0.8600 . ?
N10 C22 1.343(6) . ?
F1 B1 1.346(6) . ?
C9 C8 1.462(5) . ?
C9 C10 1.389(6) . ?
C3 C4 1.457(5) . ?
C3 C2 1.398(6) . ?
N11 C24 1.333(7) . ?
N11 C23 1.326(6) . ?
C8 C7 1.382(5) . ?
N13 C36 1.319(7) . ?
N13 C35 1.321(6) . ?
N12 C34 1.332(6) . ?
N12 C33 1.334(6) . ?
N14 C46 1.327(7) . ?
N14 C45 1.317(7) . ?
F8 B2 1.356(7) . ?
C20 C19 1.462(6) . ?
C20 C21 1.382(6) . ?
C14 C15 1.448(6) . ?
C14 C13 1.390(6) . ?
C15 C16 1.394(5) . ?
C4 C5 1.398(5) . ?
C30 C29 1.470(5) . ?
C30 C31 1.372(6) . ?
C30 C32 1.381(6) . ?
C19 C18 1.391(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.300(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.372(6) . ?
C1 H1A 0.9300 . ?
C31 H31 0.9300 . ?
C31 C33 1.384(6) . ?
C27 C28 1.469(5) . ?
C27 C26 1.392(6) . ?
C27 C25 1.377(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.391(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.377(7) . ?
F5 B2 1.359(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.369(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(6) . ?
C10 H10A 0.9300 . ?
C5 H5A 0.9300 . ?
C5 C6 1.382(6) . ?
C32 H32 0.9300 . ?
C32 C34 1.387(6) . ?
C28 H28 0.9300 . ?
F6 B2 1.303(7) . ?
C24 H24 0.9300 . ?
C24 C26 1.375(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(7) . ?
C17 H17 0.9300 . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C25 C23 1.387(6) . ?
F4A B1 1.347(8) . ?
C13 H13 0.9300 . ?
C22 H22 0.9300 . ?
C6 H6A 0.9300 . ?
C23 H23 0.9300 . ?
C34 H34 0.9300 . ?
C39 C38 1.358(8) . ?
C39 C37 1.372(8) . ?
C39 C40A 1.540(9) . ?
C39 C40B 1.505(10) . ?
C33 H33 0.9300 . ?
C46 H46 0.9300 . ?
C46 C44 1.375(8) . ?
C38 H38 0.9300 . ?
C38 C36 1.362(7) . ?
C36 H36 0.9300 . ?
C42 C44 1.380(10) . ?
C42 C43 1.353(10) . ?
C42 C41A 1.519(9) . ?
C42 C41B 1.552(10) . ?
C35 H35 0.9300 . ?
C35 C37 1.376(7) . ?
C37 H37 0.9300 . ?
C44 H44 0.9300 . ?
F2A B1 1.385(8) . ?
C45 H45 0.9300 . ?
C45 C43 1.377(8) . ?
C43 H43 0.9300 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.267(16) . ?
F3A B1 1.315(8) . ?
C41A H41A 0.9300 . ?
B1 F2B 1.356(11) . ?
B1 F4B 1.345(12) . ?
B1 F3B 1.467(12) . ?
C40B H40B 0.9300 . ?
C40B C41B 1.328(16) . ?
C41B H41B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N7 94.88(12) . . ?
N2 Fe1 N9 95.38(12) . . ?
N2 Fe1 N4 147.78(10) . . ?
N3 Fe1 N2 74.14(11) . . ?
N3 Fe1 N7 109.77(11) . . ?
N3 Fe1 N9 101.80(11) . . ?
N3 Fe1 N4 73.68(11) . . ?
N7 Fe1 N9 148.37(11) . . ?
N7 Fe1 N4 94.44(13) . . ?
N4 Fe1 N9 92.62(13) . . ?
N8 Fe1 N2 113.88(11) . . ?
N8 Fe1 N3 171.01(12) . . ?
N8 Fe1 N7 74.46(12) . . ?
N8 Fe1 N9 74.03(12) . . ?
N8 Fe1 N4 98.34(11) . . ?
N1 N2 Fe1 137.8(2) . . ?
C3 N2 Fe1 116.4(2) . . ?
C3 N2 N1 105.3(3) . . ?
C8 N3 Fe1 120.3(2) . . ?
C4 N3 Fe1 119.2(2) . . ?
C4 N3 C8 120.5(3) . . ?
N6 N7 Fe1 138.4(2) . . ?
C14 N7 Fe1 115.4(3) . . ?
C14 N7 N6 105.5(3) . . ?
N10 N9 Fe1 138.2(2) . . ?
C20 N9 Fe1 115.4(3) . . ?
C20 N9 N10 105.4(3) . . ?
N5 N4 Fe1 138.5(2) . . ?
C9 N4 Fe1 116.0(3) . . ?
C9 N4 N5 105.4(3) . . ?
N2 N1 H1 124.1 . . ?
C1 N1 N2 111.8(3) . . ?
C1 N1 H1 124.1 . . ?
C15 N8 Fe1 119.1(3) . . ?
C15 N8 C19 121.1(3) . . ?
C19 N8 Fe1 119.8(2) . . ?
N7 N6 H6 124.4 . . ?
C12 N6 N7 111.3(3) . . ?
C12 N6 H6 124.4 . . ?
N4 N5 H5 124.0 . . ?
C11 N5 N4 112.0(3) . . ?
C11 N5 H5 124.0 . . ?
N9 N10 H10 124.1 . . ?
C22 N10 N9 111.8(3) . . ?
C22 N10 H10 124.1 . . ?
N4 C9 C8 117.2(3) . . ?
N4 C9 C10 109.7(3) . . ?
C10 C9 C8 133.1(3) . . ?
N2 C3 C4 116.5(3) . . ?
N2 C3 C2 110.3(3) . . ?
C2 C3 C4 133.2(3) . . ?
C23 N11 C24 116.7(4) . . ?
N3 C8 C9 112.8(3) . . ?
N3 C8 C7 121.1(4) . . ?
C7 C8 C9 126.1(4) . . ?
C36 N13 C35 116.2(4) . . ?
C34 N12 C33 116.7(4) . . ?
C45 N14 C46 116.0(5) . . ?
N9 C20 C19 117.0(4) . . ?
N9 C20 C21 110.4(4) . . ?
C21 C20 C19 132.5(3) . . ?
N7 C14 C15 117.1(3) . . ?
N7 C14 C13 110.1(4) . . ?
C13 C14 C15 132.8(3) . . ?
N8 C15 C14 113.7(3) . . ?
N8 C15 C16 120.8(4) . . ?
C16 C15 C14 125.5(4) . . ?
N3 C4 C3 113.6(3) . . ?
N3 C4 C5 121.3(4) . . ?
C5 C4 C3 125.1(4) . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 C32 117.4(4) . . ?
C32 C30 C29 121.8(4) . . ?
N8 C19 C20 113.2(3) . . ?
N8 C19 C18 119.8(4) . . ?
C18 C19 C20 127.0(4) . . ?
N6 C12 H12 126.4 . . ?
N6 C12 C13 107.3(4) . . ?
C13 C12 H12 126.4 . . ?
C30 C29 H29 116.6 . . ?
C28 C29 C30 126.8(5) . . ?
C28 C29 H29 116.6 . . ?
C3 C2 H2 127.6 . . ?
C1 C2 C3 104.9(3) . . ?
C1 C2 H2 127.6 . . ?
N1 C1 C2 107.7(4) . . ?
N1 C1 H1A 126.1 . . ?
C2 C1 H1A 126.1 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C33 119.9(5) . . ?
C33 C31 H31 120.1 . . ?
C26 C27 C28 119.8(4) . . ?
C25 C27 C28 123.1(4) . . ?
C25 C27 C26 117.1(4) . . ?
C8 C7 H7 120.6 . . ?
C8 C7 C6 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.3 . . ?
N5 C11 H11 126.5 . . ?
N5 C11 C10 107.1(4) . . ?
C10 C11 H11 126.5 . . ?
C20 C21 H21 127.1 . . ?
C22 C21 C20 105.8(4) . . ?
C22 C21 H21 127.1 . . ?
C9 C10 H10A 127.1 . . ?
C11 C10 C9 105.8(3) . . ?
C11 C10 H10A 127.1 . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 H5A 120.9 . . ?
C30 C32 H32 120.4 . . ?
C30 C32 C34 119.2(4) . . ?
C34 C32 H32 120.4 . . ?
C29 C28 C27 126.8(5) . . ?
C29 C28 H28 116.6 . . ?
C27 C28 H28 116.6 . . ?
N11 C24 H24 118.1 . . ?
N11 C24 C26 123.8(5) . . ?
C26 C24 H24 118.1 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(4) . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C27 C26 H26 120.4 . . ?
C24 C26 C27 119.3(5) . . ?
C24 C26 H26 120.4 . . ?
C27 C25 H25 120.3 . . ?
C27 C25 C23 119.5(5) . . ?
C23 C25 H25 120.3 . . ?
C14 C13 H13 127.1 . . ?
C12 C13 C14 105.9(4) . . ?
C12 C13 H13 127.1 . . ?
N10 C22 C21 106.6(4) . . ?
N10 C22 H22 126.7 . . ?
C21 C22 H22 126.7 . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6A 119.9 . . ?
N11 C23 C25 123.6(5) . . ?
N11 C23 H23 118.2 . . ?
C25 C23 H23 118.2 . . ?
N12 C34 C32 123.5(5) . . ?
N12 C34 H34 118.2 . . ?
C32 C34 H34 118.2 . . ?
C38 C39 C37 117.1(5) . . ?
C38 C39 C40A 107.3(7) . . ?
C38 C39 C40B 140.3(7) . . ?
C37 C39 C40A 135.5(7) . . ?
C37 C39 C40B 102.6(7) . . ?
N12 C33 C31 123.2(5) . . ?
N12 C33 H33 118.4 . . ?
C31 C33 H33 118.4 . . ?
N14 C46 H46 117.9 . . ?
N14 C46 C44 124.2(6) . . ?
C44 C46 H46 117.9 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C36 120.2(5) . . ?
C36 C38 H38 119.9 . . ?
N13 C36 C38 123.7(5) . . ?
N13 C36 H36 118.2 . . ?
C38 C36 H36 118.2 . . ?
C44 C42 C41A 141.3(8) . . ?
C44 C42 C41B 103.0(8) . . ?
C43 C42 C44 115.3(5) . . ?
C43 C42 C41A 103.4(8) . . ?
C43 C42 C41B 141.7(8) . . ?
N13 C35 H35 118.1 . . ?
N13 C35 C37 123.8(5) . . ?
C37 C35 H35 118.1 . . ?
F8 B2 F7 112.2(4) . . ?
F8 B2 F5 105.4(5) . . ?
F5 B2 F7 107.8(5) . . ?
F6 B2 F7 111.7(5) . . ?
F6 B2 F8 112.4(5) . . ?
F6 B2 F5 106.8(6) . . ?
C39 C37 C35 119.0(5) . . ?
C39 C37 H37 120.5 . . ?
C35 C37 H37 120.5 . . ?
C46 C44 C42 119.7(7) . . ?
C46 C44 H44 120.1 . . ?
C42 C44 H44 120.1 . . ?
N14 C45 H45 118.7 . . ?
N14 C45 C43 122.6(7) . . ?
C43 C45 H45 118.7 . . ?
C42 C43 C45 122.2(7) . . ?
C42 C43 H43 118.9 . . ?
C45 C43 H43 118.9 . . ?
C39 C40A H40A 120.6 . . ?
C41A C40A C39 118.8(9) . . ?
C41A C40A H40A 120.6 . . ?
C42 C41A H41A 122.6 . . ?
C40A C41A C42 114.8(9) . . ?
C40A C41A H41A 122.6 . . ?
F1 B1 F4A 107.0(6) . . ?
F1 B1 F2A 107.6(6) . . ?
F1 B1 F2B 119.5(9) . . ?
F1 B1 F3B 107.2(7) . . ?
F4A B1 F2A 102.8(6) . . ?
F3A B1 F1 108.4(5) . . ?
F3A B1 F4A 121.7(8) . . ?
F3A B1 F2A 108.7(6) . . ?
F2B B1 F3B 96.5(9) . . ?
F4B B1 F1 121.5(9) . . ?
F4B B1 F2B 108.6(10) . . ?
F4B B1 F3B 97.8(12) . . ?
C39 C40B H40B 122.6 . . ?
C41B C40B C39 114.9(10) . . ?
C41B C40B H40B 122.6 . . ?
C42 C41B H41B 123.2 . . ?
C40B C41B C42 113.7(9) . . ?
C40B C41B H41B 123.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 N1 C1 -171.4(3) . . . . ?
Fe1 N2 C3 C4 -6.2(4) . . . . ?
Fe1 N2 C3 C2 173.8(3) . . . . ?
Fe1 N3 C8 C9 -1.9(4) . . . . ?
Fe1 N3 C8 C7 178.0(3) . . . . ?
Fe1 N3 C4 C3 -0.4(4) . . . . ?
Fe1 N3 C4 C5 -178.1(3) . . . . ?
Fe1 N7 N6 C12 -168.8(3) . . . . ?
Fe1 N7 C14 C15 -6.8(4) . . . . ?
Fe1 N7 C14 C13 171.6(3) . . . . ?
Fe1 N9 N10 C22 166.8(3) . . . . ?
Fe1 N9 C20 C19 8.2(5) . . . . ?
Fe1 N9 C20 C21 -170.2(3) . . . . ?
Fe1 N4 N5 C11 -175.0(3) . . . . ?
Fe1 N4 C9 C8 -3.2(5) . . . . ?
Fe1 N4 C9 C10 176.6(3) . . . . ?
Fe1 N8 C15 C14 -2.6(4) . . . . ?
Fe1 N8 C15 C16 178.0(3) . . . . ?
Fe1 N8 C19 C20 1.0(4) . . . . ?
Fe1 N8 C19 C18 -178.9(3) . . . . ?
N2 N1 C1 C2 0.7(5) . . . . ?
N2 C3 C4 N3 4.3(5) . . . . ?
N2 C3 C4 C5 -178.1(4) . . . . ?
N2 C3 C2 C1 -0.6(5) . . . . ?
N3 C8 C7 C6 0.1(6) . . . . ?
N3 C4 C5 C6 0.1(6) . . . . ?
N7 N6 C12 C13 -0.4(5) . . . . ?
N7 C14 C15 N8 6.2(5) . . . . ?
N7 C14 C15 C16 -174.5(4) . . . . ?
N7 C14 C13 C12 0.4(5) . . . . ?
N9 N10 C22 C21 0.1(5) . . . . ?
N9 C20 C19 N8 -6.2(5) . . . . ?
N9 C20 C19 C18 173.7(4) . . . . ?
N9 C20 C21 C22 -0.1(5) . . . . ?
N4 N5 C11 C10 -0.4(5) . . . . ?
N4 C9 C8 N3 3.3(5) . . . . ?
N4 C9 C8 C7 -176.6(4) . . . . ?
N4 C9 C10 C11 -0.4(5) . . . . ?
N1 N2 C3 C4 -179.0(3) . . . . ?
N1 N2 C3 C2 1.0(4) . . . . ?
N8 C15 C16 C17 1.8(6) . . . . ?
N8 C19 C18 C17 -0.1(6) . . . . ?
N6 N7 C14 C15 -179.0(3) . . . . ?
N6 N7 C14 C13 -0.6(5) . . . . ?
N6 C12 C13 C14 0.0(6) . . . . ?
N5 N4 C9 C8 -179.7(3) . . . . ?
N5 N4 C9 C10 0.1(4) . . . . ?
N5 C11 C10 C9 0.5(5) . . . . ?
N10 N9 C20 C19 178.6(3) . . . . ?
N10 N9 C20 C21 0.2(5) . . . . ?
C9 N4 N5 C11 0.2(5) . . . . ?
C9 C8 C7 C6 -180.0(4) . . . . ?
C3 N2 N1 C1 -1.0(5) . . . . ?
C3 C4 C5 C6 -177.4(4) . . . . ?
C3 C2 C1 N1 0.0(5) . . . . ?
N11 C24 C26 C27 1.4(7) . . . . ?
C8 N3 C4 C3 178.9(3) . . . . ?
C8 N3 C4 C5 1.2(6) . . . . ?
C8 C9 C10 C11 179.4(4) . . . . ?
C8 C7 C6 C5 1.1(7) . . . . ?
N13 C35 C37 C39 0.8(9) . . . . ?
N14 C46 C44 C42 -0.6(9) . . . . ?
N14 C45 C43 C42 -0.4(11) . . . . ?
C20 N9 N10 C22 -0.2(5) . . . . ?
C20 C19 C18 C17 180.0(4) . . . . ?
C20 C21 C22 N10 0.0(6) . . . . ?
C14 N7 N6 C12 0.6(5) . . . . ?
C14 C15 C16 C17 -177.4(4) . . . . ?
C15 N8 C19 C20 -178.7(3) . . . . ?
C15 N8 C19 C18 1.3(6) . . . . ?
C15 C14 C13 C12 178.4(4) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C4 N3 C8 C9 178.8(3) . . . . ?
C4 N3 C8 C7 -1.3(6) . . . . ?
C4 C3 C2 C1 179.4(4) . . . . ?
C4 C5 C6 C7 -1.2(7) . . . . ?
C30 C29 C28 C27 -178.4(4) . . . . ?
C30 C31 C33 N12 1.0(7) . . . . ?
C30 C32 C34 N12 -0.3(7) . . . . ?
C19 N8 C15 C14 177.1(3) . . . . ?
C19 N8 C15 C16 -2.2(6) . . . . ?
C19 C20 C21 C22 -178.2(4) . . . . ?
C19 C18 C17 C16 -0.2(7) . . . . ?
C29 C30 C31 C33 179.3(4) . . . . ?
C29 C30 C32 C34 -179.6(4) . . . . ?
C2 C3 C4 N3 -175.6(4) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C31 C30 C29 C28 -165.1(5) . . . . ?
C31 C30 C32 C34 0.8(7) . . . . ?
C27 C25 C23 N11 -0.9(8) . . . . ?
C21 C20 C19 N8 171.8(4) . . . . ?
C21 C20 C19 C18 -8.2(8) . . . . ?
C10 C9 C8 N3 -176.4(4) . . . . ?
C10 C9 C8 C7 3.7(7) . . . . ?
C32 C30 C29 C28 15.3(7) . . . . ?
C32 C30 C31 C33 -1.1(7) . . . . ?
C28 C27 C26 C24 -180.0(4) . . . . ?
C28 C27 C25 C23 179.7(4) . . . . ?
C24 N11 C23 C25 -0.7(7) . . . . ?
C26 C27 C28 C29 -171.8(5) . . . . ?
C26 C27 C25 C23 2.7(7) . . . . ?
C25 C27 C28 C29 11.3(8) . . . . ?
C25 C27 C26 C24 -2.9(7) . . . . ?
C13 C14 C15 N8 -171.7(4) . . . . ?
C13 C14 C15 C16 7.6(7) . . . . ?
C23 N11 C24 C26 0.4(7) . . . . ?
C34 N12 C33 C31 -0.4(7) . . . . ?
C39 C38 C36 N13 0.5(10) . . . . ?
C39 C40A C41A C42 179.5(7) . . . . ?
C39 C40B C41B C42 -178.9(7) . . . . ?
C33 N12 C34 C32 0.0(7) . . . . ?
C46 N14 C45 C43 0.5(9) . . . . ?
C38 C39 C37 C35 -1.6(9) . . . . ?
C38 C39 C40A C41A -177.6(8) . . . . ?
C38 C39 C40B C41B 13.0(16) . . . . ?
C36 N13 C35 C37 0.6(8) . . . . ?
C35 N13 C36 C38 -1.3(9) . . . . ?
C37 C39 C38 C36 1.0(9) . . . . ?
C37 C39 C40A C41A 5.7(14) . . . . ?
C37 C39 C40B C41B -169.4(9) . . . . ?
C44 C42 C43 C45 -0.2(10) . . . . ?
C44 C42 C41A C40A 3.7(15) . . . . ?
C44 C42 C41B C40B 175.2(8) . . . . ?
C45 N14 C46 C44 0.0(8) . . . . ?
C43 C42 C44 C46 0.7(9) . . . . ?
C43 C42 C41A C40A -176.7(8) . . . . ?
C43 C42 C41B C40B -6.4(16) . . . . ?
C40A C39 C38 C36 -176.4(6) . . . . ?
C40A C39 C37 C35 174.9(7) . . . . ?
C40A C39 C40B C41B 3.9(9) . . . . ?
C41A C42 C44 C46 -179.8(8) . . . . ?
C41A C42 C43 C45 -179.9(6) . . . . ?
C41A C42 C41B C40B -4.2(8) . . . . ?
C40B C39 C38 C36 178.4(9) . . . . ?
C40B C39 C37 C35 -179.9(6) . . . . ?
C40B C39 C40A C41A -3.7(9) . . . . ?
C41B C42 C44 C46 179.6(6) . . . . ?
C41B C42 C43 C45 -178.5(9) . . . . ?
C41B C42 C41A C40A 4.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.893
####################################################################### 
# 
# 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_ltb-106-002b_330_reduap_ref
_database_code_depnum_ccdc_archive 'CCDC 2102719'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(B F4), 2(C10 H8 N2)'
_chemical_formula_sum            'C42 H34 B2 F8 Fe N14'
_chemical_formula_weight         964.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 B2 F8 N14'
_chemical_oxdiff_usercomment     '330 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2254(4)
_cell_length_b                   10.1492(6)
_cell_length_c                   21.6116(6)
_cell_angle_alpha                96.133(3)
_cell_angle_beta                 94.628(3)
_cell_angle_gamma                93.979(4)
_cell_volume                     2215.84(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6419
_cell_measurement_temperature    330.00(15)
_cell_measurement_theta_max      71.4770
_cell_measurement_theta_min      4.0940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.456
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -5 1 0.1371
4 5 -3 0.1927
-4 4 -7 0.1664
0 0 -14 0.1925
-4 -5 1 0.1570
0 0 14 0.0524
0 1 -14 0.1879

_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.246
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
4.9938 -4.6552 1.0201 0.2327 0.9724 -0.0158
4.3833 4.6129 -2.8761 -0.9642 0.2309 -0.1305
-4.2782 4.2241 -6.8359 -0.2130 -0.8872 -0.4094
0.4201 -0.2967 -13.8608 0.0498 -0.0133 -0.9987
-4.3430 -4.6605 1.2562 0.9725 -0.2327 0.0136
-0.3856 0.3334 13.8463 -0.0575 0.0151 0.9982
-0.1484 0.6686 -13.9527 -0.0358 -0.1538 -0.9875

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16626
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.062
_diffrn_reflns_theta_min         4.131
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      330.00(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -6.00   1.00    1.50    --  -42.16 125.00  90.00   86
  2  ω   -112.00 -18.00   1.00    1.50    --  -42.16 -57.00-120.00   94
  3  ω    -64.00  29.00   1.00    1.50    --  -42.16  57.00  30.00   93
  4  ω    -57.00  31.00   1.00    1.50    --  -42.16  38.00-180.00   88
  5  ω     29.00  95.00   1.00    6.00    --  103.72 -94.00 150.00   66
  6  ω     41.00 107.00   1.00    6.00    --  103.72 -94.00  60.00   66
  7  ω    118.00 164.00   1.00    6.00    --  103.72  45.00 -30.00   46
  8  ω     32.00 117.00   1.00    6.00    --  103.72-125.00  30.00   85
  9  ω     75.00 172.00   1.00    6.00    --  103.72  61.00-150.00   97
 10  ω     78.00 104.00   1.00    6.00    --  103.72  61.00-180.00   26
 11  ω    119.00 168.00   1.00    6.00    --  103.72  61.00-180.00   49
 12  ω     71.00 171.00   1.00    6.00    --  103.72  77.00  90.00  100
 13  ω    121.00 173.00   1.00    6.00    --  103.72 125.00  60.00   52
 14  ω     78.00 104.00   1.00    6.00    --  103.72  30.00 -60.00   26
 15  ω    142.00 171.00   1.00    6.00    --  103.72  30.00 -60.00   29
 16  ω     95.00 156.00   1.00    6.00    --  103.72 125.00  30.00   61
 17  ω     33.00 118.00   1.00    6.00    --  103.72-125.00 -90.00   85
 18  ω     31.00  75.00   1.00    6.00    --  103.72 -77.00   0.00   44
;
_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      -0.0792272056
_diffrn_orient_matrix_UB_12      -0.1356625162
_diffrn_orient_matrix_UB_13      -0.0030924640
_diffrn_orient_matrix_UB_21      0.1292717899
_diffrn_orient_matrix_UB_22      -0.0688203433
_diffrn_orient_matrix_UB_23      0.0063487711
_diffrn_orient_matrix_UB_31      -0.0013440592
_diffrn_orient_matrix_UB_32      0.0176424627
_diffrn_orient_matrix_UB_33      0.0716315980
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6971
_reflns_number_total             8476
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.056
_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)+(0.1202P)²+0.5191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2128
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N1(H1), N10(H10), C18(H18), C17(H17), C16(H16), C7(H7),
 C10(H10A), C13(H13), C5(H5A), C11(H11), C6(H6A), C12(H12), C2(H2), C29(H29),
 C36(H36), C26(H26), C31(H31), C30(H30), C35(H35), C39(H39), C21(H21), C1(H1A),
 C32(H32), C41(H41), C25(H25), C24(H24), C40(H40), C22(H22), C34(H34), C33(H33),
  C23(H23), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23500(5) 0.18159(5) 0.75754(2) 0.05304(18) Uani 1 1 d . . . . .
F5 F 0.6973(3) 0.7711(3) 0.90934(13) 0.0972(8) Uani 1 1 d . . . . .
N3 N 0.1823(3) 0.2592(3) 0.84026(12) 0.0548(6) Uani 1 1 d . . . . .
N8 N 0.2924(3) 0.0919(3) 0.67853(12) 0.0565(6) Uani 1 1 d . . . . .
N4 N 0.3545(3) 0.0940(3) 0.82074(14) 0.0644(7) Uani 1 1 d . . . . .
N7 N 0.1047(3) 0.0144(3) 0.73927(15) 0.0668(8) Uani 1 1 d . . . . .
N2 N 0.0973(3) 0.3078(3) 0.73240(13) 0.0658(7) Uani 1 1 d . . . . .
F8 F 0.7362(4) 0.7019(4) 0.81164(14) 0.1244(12) Uani 1 1 d . . . . .
F7 F 0.7361(4) 0.5593(3) 0.8828(2) 0.1292(13) Uani 1 1 d . . . . .
N9 N 0.3875(3) 0.3095(3) 0.73904(16) 0.0686(8) Uani 1 1 d . . . . .
N5 N 0.4474(4) 0.0070(4) 0.82030(19) 0.0776(9) Uani 1 1 d . . . . .
H5 H 0.4783 -0.0280 0.7871 0.093 Uiso 1 1 calc R U . . .
N6 N 0.0062(4) -0.0454(4) 0.7664(2) 0.0857(11) Uani 1 1 d . . . . .
H6 H -0.0276 -0.0118 0.7991 0.103 Uiso 1 1 calc R U . . .
N1 N 0.0390(4) 0.3462(5) 0.67994(17) 0.0880(11) Uani 1 1 d . . . . .
H1 H 0.0567 0.3187 0.6427 0.106 Uiso 1 1 calc R U . . .
N10 N 0.4547(4) 0.4223(4) 0.7652(2) 0.0920(12) Uani 1 1 d . . . . .
H10 H 0.4358 0.4677 0.7988 0.110 Uiso 1 1 calc R U . . .
C15 C 0.2314(4) -0.0261(4) 0.65269(16) 0.0629(8) Uani 1 1 d . . . . .
F6 F 0.8986(3) 0.7168(4) 0.8876(2) 0.1351(14) Uani 1 1 d . . . . .
N12 N 0.8689(5) 0.7264(5) 0.43586(18) 0.0927(12) Uani 1 1 d . . . . .
C4 C 0.0915(4) 0.3490(4) 0.84226(16) 0.0586(8) Uani 1 1 d . . . . .
C9 C 0.3349(4) 0.1252(4) 0.88125(16) 0.0616(8) Uani 1 1 d . . . . .
C3 C 0.0421(4) 0.3734(4) 0.77983(17) 0.0645(8) Uani 1 1 d . . . . .
C20 C 0.4483(4) 0.2721(4) 0.68789(18) 0.0669(9) Uani 1 1 d . . . . .
C8 C 0.2381(4) 0.2219(4) 0.89360(15) 0.0588(8) Uani 1 1 d . . . . .
C14 C 0.1273(4) -0.0707(4) 0.68992(18) 0.0669(9) Uani 1 1 d . . . . .
C19 C 0.3929(4) 0.1478(4) 0.65153(16) 0.0612(8) Uani 1 1 d . . . . .
N13 N 0.8685(5) 0.0847(5) 0.8635(3) 0.1071(15) Uani 1 1 d . . . . .
N11 N 0.5786(6) 0.9193(6) 0.7147(2) 0.1149(18) Uani 1 1 d . . . . .
N14 N 0.6335(5) 0.4113(5) 1.1334(3) 0.1069(15) Uani 1 1 d . . . . .
C18 C 0.4326(4) 0.0907(5) 0.59609(18) 0.0733(10) Uani 1 1 d . . . . .
H18 H 0.5008 0.1313 0.5772 0.088 Uiso 1 1 calc R U . . .
F3 F 0.7545(6) 0.2428(4) 0.5599(2) 0.1595(18) Uani 1 1 d . . . . .
C17 C 0.3683(5) -0.0282(5) 0.56936(19) 0.0816(12) Uani 1 1 d . . . . .
H17 H 0.3930 -0.0680 0.5318 0.098 Uiso 1 1 calc R U . . .
C28 C 0.7592(5) 0.7967(5) 0.5476(2) 0.0788(11) Uani 1 1 d . . . . .
C38 C 0.7186(4) 0.2734(4) 1.0267(2) 0.0787(11) Uani 1 1 d . . . . .
C16 C 0.2687(5) -0.0882(5) 0.59740(19) 0.0781(11) Uani 1 1 d . . . . .
H16 H 0.2268 -0.1693 0.5797 0.094 Uiso 1 1 calc R U . . .
F1 F 0.7523(6) 0.4624(4) 0.57670(17) 0.1543(19) Uani 1 1 d . . . . .
C37 C 0.7672(4) 0.2051(4) 0.9701(3) 0.0814(12) Uani 1 1 d . . . . .
C7 C 0.2035(5) 0.2745(5) 0.95086(17) 0.0727(10) Uani 1 1 d . . . . .
H7 H 0.2420 0.2481 0.9876 0.087 Uiso 1 1 calc R U . . .
C10 C 0.4157(4) 0.0555(5) 0.9189(2) 0.0793(11) Uani 1 1 d . . . . .
H10A H 0.4212 0.0579 0.9621 0.095 Uiso 1 1 calc R U . . .
C13 C 0.0429(6) -0.1846(5) 0.6868(3) 0.0918(14) Uani 1 1 d . . . . .
H13 H 0.0383 -0.2593 0.6575 0.110 Uiso 1 1 calc R U . . .
C27 C 0.6990(5) 0.8379(5) 0.6063(2) 0.0829(12) Uani 1 1 d . . . . .
C5 C 0.0544(4) 0.4051(4) 0.89876(18) 0.0702(10) Uani 1 1 d . . . . .
H5A H -0.0079 0.4676 0.8999 0.084 Uiso 1 1 calc R U . . .
C11 C 0.4855(5) -0.0179(5) 0.8776(3) 0.0895(14) Uani 1 1 d . . . . .
H11 H 0.5487 -0.0753 0.8881 0.107 Uiso 1 1 calc R U . . .
C6 C 0.1106(5) 0.3670(5) 0.95275(18) 0.0769(11) Uani 1 1 d . . . . .
H6A H 0.0863 0.4036 0.9910 0.092 Uiso 1 1 calc R U . . .
C12 C -0.0313(6) -0.1641(6) 0.7353(3) 0.1008(16) Uani 1 1 d . . . . .
H12 H -0.0978 -0.2232 0.7453 0.121 Uiso 1 1 calc R U . . .
C2 C -0.0513(5) 0.4546(5) 0.7570(2) 0.0905(14) Uani 1 1 d . . . . .
H2 H -0.1026 0.5107 0.7798 0.109 Uiso 1 1 calc R U . . .
C29 C 0.6970(5) 0.6987(5) 0.5033(2) 0.0874(13) Uani 1 1 d . . . . .
H29 H 0.6175 0.6545 0.5100 0.105 Uiso 1 1 calc R U . . .
C36 C 0.8377(5) 0.0946(5) 0.9725(3) 0.0947(14) Uani 1 1 d . . . . .
H36 H 0.8532 0.0583 1.0099 0.114 Uiso 1 1 calc R U . . .
C26 C 0.7283(6) 0.9645(6) 0.6380(3) 0.0978(15) Uani 1 1 d . . . . .
H26 H 0.7890 1.0248 0.6241 0.117 Uiso 1 1 calc R U . . .
C31 C 0.7571(6) 0.6684(6) 0.4488(2) 0.0939(14) Uani 1 1 d . . . . .
H31 H 0.7151 0.6024 0.4193 0.113 Uiso 1 1 calc R U . . .
C30 C 0.8794(6) 0.8536(6) 0.5346(3) 0.0954(14) Uani 1 1 d . . . . .
H30 H 0.9265 0.9172 0.5637 0.114 Uiso 1 1 calc R U . . .
F4 F 0.6216(6) 0.3451(8) 0.5057(4) 0.258(4) Uani 1 1 d . . . . .
C35 C 0.7453(5) 0.2511(5) 0.9123(3) 0.0974(16) Uani 1 1 d . . . . .
H35 H 0.6958 0.3236 0.9080 0.117 Uiso 1 1 calc R U . . .
C39 C 0.6054(5) 0.3412(6) 1.0238(3) 0.0964(15) Uani 1 1 d . . . . .
H39 H 0.5556 0.3421 0.9860 0.116 Uiso 1 1 calc R U . . .
C21 C 0.5544(6) 0.3607(6) 0.6823(3) 0.1002(16) Uani 1 1 d . . . . .
H21 H 0.6128 0.3572 0.6515 0.120 Uiso 1 1 calc R U . . .
C1 C -0.0498(6) 0.4325(6) 0.6934(3) 0.1017(17) Uani 1 1 d . . . . .
H1A H -0.1022 0.4713 0.6643 0.122 Uiso 1 1 calc R U . . .
C32 C 0.9287(6) 0.8170(7) 0.4795(3) 0.1006(16) Uani 1 1 d . . . . .
H32 H 1.0092 0.8578 0.4719 0.121 Uiso 1 1 calc R U . . .
C41 C 0.5678(6) 0.4071(6) 1.0778(4) 0.1079(18) Uani 1 1 d . . . . .
H41 H 0.4913 0.4514 1.0750 0.130 Uiso 1 1 calc R U . . .
C25 C 0.6100(7) 0.7533(6) 0.6303(3) 0.1060(18) Uani 1 1 d . . . . .
H25 H 0.5886 0.6673 0.6110 0.127 Uiso 1 1 calc R U . . .
C24 C 0.6646(7) 0.9976(7) 0.6906(3) 0.1116(19) Uani 1 1 d . . . . .
H24 H 0.6839 1.0830 0.7110 0.134 Uiso 1 1 calc R U . . .
C40 C 0.7851(5) 0.2731(5) 1.0848(3) 0.0984(16) Uani 1 1 d . . . . .
H40 H 0.8603 0.2273 1.0894 0.118 Uiso 1 1 calc R U . . .
C22 C 0.5541(7) 0.4550(6) 0.7328(3) 0.1123(19) Uani 1 1 d . . . . .
H22 H 0.6137 0.5293 0.7426 0.135 Uiso 1 1 calc R U . . .
C34 C 0.8847(6) 0.0389(6) 0.9187(4) 0.1074(18) Uani 1 1 d . . . . .
H34 H 0.9311 -0.0362 0.9211 0.129 Uiso 1 1 calc R U . . .
C33 C 0.7974(7) 0.1888(6) 0.8616(3) 0.1095(19) Uani 1 1 d . . . . .
H33 H 0.7819 0.2217 0.8233 0.131 Uiso 1 1 calc R U . . .
C23 C 0.5531(7) 0.7986(7) 0.6837(3) 0.120(2) Uani 1 1 d . . . . .
H23 H 0.4926 0.7405 0.6991 0.144 Uiso 1 1 calc R U . . .
C42 C 0.7378(6) 0.3424(6) 1.1366(3) 0.1108(19) Uani 1 1 d . . . . .
H42 H 0.7826 0.3399 1.1756 0.133 Uiso 1 1 calc R U . . .
B2 B 0.7667(5) 0.6867(5) 0.8725(2) 0.0708(11) Uani 1 1 d . . . . .
B1 B 0.7362(6) 0.3564(6) 0.5347(3) 0.0852(14) Uani 1 1 d . . . . .
F2 F 0.8174(7) 0.3661(5) 0.4890(3) 0.193(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 N3 2.005(3) . ?
Fe1 N8 1.998(3) . ?
Fe1 N4 2.071(3) . ?
Fe1 N7 2.066(4) . ?
Fe1 N2 2.048(3) . ?
Fe1 N9 2.052(4) . ?
F5 B2 1.379(5) . ?
N3 C4 1.345(4) . ?
N3 C8 1.347(4) . ?
N8 C15 1.353(5) . ?
N8 C19 1.344(5) . ?
N4 N5 1.341(4) . ?
N4 C9 1.347(5) . ?
N7 N6 1.347(5) . ?
N7 C14 1.345(5) . ?
N2 N1 1.345(5) . ?
N2 C3 1.346(5) . ?
F8 B2 1.354(6) . ?
F7 B2 1.355(6) . ?
N9 N10 1.339(5) . ?
N9 C20 1.344(5) . ?
N5 H5 0.8600 . ?
N5 C11 1.323(6) . ?
N6 H6 0.8600 . ?
N6 C12 1.331(7) . ?
N1 H1 0.8600 . ?
N1 C1 1.332(7) . ?
N10 H10 0.8600 . ?
N10 C22 1.324(8) . ?
C15 C14 1.461(6) . ?
C15 C16 1.384(5) . ?
F6 B2 1.367(6) . ?
N12 C31 1.314(7) . ?
N12 C32 1.323(7) . ?
C4 C3 1.454(5) . ?
C4 C5 1.384(5) . ?
C9 C8 1.461(5) . ?
C9 C10 1.393(5) . ?
C3 C2 1.398(6) . ?
C20 C19 1.465(6) . ?
C20 C21 1.382(7) . ?
C8 C7 1.377(5) . ?
C14 C13 1.387(6) . ?
C19 C18 1.378(5) . ?
N13 C34 1.328(8) . ?
N13 C33 1.326(8) . ?
N11 C24 1.319(9) . ?
N11 C23 1.329(9) . ?
N14 C41 1.324(8) . ?
N14 C42 1.316(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.379(7) . ?
F3 B1 1.345(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.366(7) . ?
C28 C27 1.488(7) . ?
C28 C29 1.386(7) . ?
C28 C30 1.384(7) . ?
C38 C37 1.481(7) . ?
C38 C39 1.387(7) . ?
C38 C40 1.378(8) . ?
C16 H16 0.9300 . ?
F1 B1 1.323(7) . ?
C37 C36 1.378(7) . ?
C37 C35 1.386(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.382(6) . ?
C10 H10A 0.9300 . ?
C10 C11 1.377(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.349(8) . ?
C27 C26 1.391(8) . ?
C27 C25 1.377(8) . ?
C5 H5A 0.9300 . ?
C5 C6 1.364(6) . ?
C11 H11 0.9300 . ?
C6 H6A 0.9300 . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.371(8) . ?
C29 H29 0.9300 . ?
C29 C31 1.387(8) . ?
C36 H36 0.9300 . ?
C36 C34 1.376(8) . ?
C26 H26 0.9300 . ?
C26 C24 1.378(8) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C30 C32 1.356(8) . ?
F4 B1 1.275(8) . ?
C35 H35 0.9300 . ?
C35 C33 1.371(8) . ?
C39 H39 0.9300 . ?
C39 C41 1.377(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(9) . ?
C1 H1A 0.9300 . ?
C32 H32 0.9300 . ?
C41 H41 0.9300 . ?
C25 H25 0.9300 . ?
C25 C23 1.384(8) . ?
C24 H24 0.9300 . ?
C40 H40 0.9300 . ?
C40 C42 1.396(8) . ?
C22 H22 0.9300 . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C23 H23 0.9300 . ?
C42 H42 0.9300 . ?
B1 F2 1.348(8) . ?

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
N3 Fe1 N4 77.19(11) . . ?
N3 Fe1 N7 100.89(12) . . ?
N3 Fe1 N2 77.30(12) . . ?
N3 Fe1 N9 104.44(13) . . ?
N8 Fe1 N3 175.37(11) . . ?
N8 Fe1 N4 98.58(12) . . ?
N8 Fe1 N7 77.28(12) . . ?
N8 Fe1 N2 106.97(12) . . ?
N8 Fe1 N9 77.42(12) . . ?
N7 Fe1 N4 92.70(14) . . ?
N2 Fe1 N4 154.43(12) . . ?
N2 Fe1 N7 93.77(13) . . ?
N2 Fe1 N9 92.37(13) . . ?
N9 Fe1 N4 92.27(14) . . ?
N9 Fe1 N7 154.66(13) . . ?
C4 N3 Fe1 119.8(2) . . ?
C4 N3 C8 120.2(3) . . ?
C8 N3 Fe1 120.1(2) . . ?
C15 N8 Fe1 120.1(2) . . ?
C19 N8 Fe1 119.9(2) . . ?
C19 N8 C15 120.0(3) . . ?
N5 N4 Fe1 138.8(3) . . ?
N5 N4 C9 105.9(3) . . ?
C9 N4 Fe1 115.3(2) . . ?
N6 N7 Fe1 138.3(3) . . ?
C14 N7 Fe1 115.3(3) . . ?
C14 N7 N6 106.0(4) . . ?
N1 N2 Fe1 138.6(3) . . ?
N1 N2 C3 105.7(3) . . ?
C3 N2 Fe1 115.7(2) . . ?
N10 N9 Fe1 138.8(3) . . ?
N10 N9 C20 105.3(4) . . ?
C20 N9 Fe1 115.8(3) . . ?
N4 N5 H5 124.4 . . ?
C11 N5 N4 111.3(4) . . ?
C11 N5 H5 124.4 . . ?
N7 N6 H6 124.9 . . ?
C12 N6 N7 110.2(4) . . ?
C12 N6 H6 124.9 . . ?
N2 N1 H1 124.6 . . ?
C1 N1 N2 110.9(4) . . ?
C1 N1 H1 124.6 . . ?
N9 N10 H10 124.4 . . ?
C22 N10 N9 111.3(4) . . ?
C22 N10 H10 124.4 . . ?
N8 C15 C14 111.3(3) . . ?
N8 C15 C16 120.7(4) . . ?
C16 C15 C14 128.1(4) . . ?
C31 N12 C32 116.4(5) . . ?
N3 C4 C3 111.4(3) . . ?
N3 C4 C5 120.9(3) . . ?
C5 C4 C3 127.7(3) . . ?
N4 C9 C8 115.8(3) . . ?
N4 C9 C10 110.0(4) . . ?
C10 C9 C8 134.2(4) . . ?
N2 C3 C4 115.8(3) . . ?
N2 C3 C2 110.5(4) . . ?
C2 C3 C4 133.7(4) . . ?
N9 C20 C19 115.4(4) . . ?
N9 C20 C21 110.8(4) . . ?
C21 C20 C19 133.8(4) . . ?
N3 C8 C9 111.6(3) . . ?
N3 C8 C7 120.9(3) . . ?
C7 C8 C9 127.5(3) . . ?
N7 C14 C15 115.8(4) . . ?
N7 C14 C13 109.6(4) . . ?
C13 C14 C15 134.6(4) . . ?
N8 C19 C20 111.5(3) . . ?
N8 C19 C18 121.5(4) . . ?
C18 C19 C20 127.1(4) . . ?
C33 N13 C34 115.6(5) . . ?
C24 N11 C23 115.0(5) . . ?
C42 N14 C41 116.6(5) . . ?
C19 C18 H18 120.9 . . ?
C19 C18 C17 118.2(4) . . ?
C17 C18 H18 120.9 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17 119.6 . . ?
C29 C28 C27 121.2(5) . . ?
C30 C28 C27 122.0(5) . . ?
C30 C28 C29 116.8(5) . . ?
C39 C38 C37 121.8(5) . . ?
C40 C38 C37 121.1(4) . . ?
C40 C38 C39 117.1(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C36 C37 C38 121.6(5) . . ?
C36 C37 C35 117.2(5) . . ?
C35 C37 C38 121.2(4) . . ?
C8 C7 H7 120.6 . . ?
C8 C7 C6 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
C9 C10 H10A 127.8 . . ?
C11 C10 C9 104.5(4) . . ?
C11 C10 H10A 127.8 . . ?
C14 C13 H13 127.3 . . ?
C12 C13 C14 105.4(5) . . ?
C12 C13 H13 127.3 . . ?
C26 C27 C28 121.0(5) . . ?
C25 C27 C28 121.2(5) . . ?
C25 C27 C26 117.8(5) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5A 120.5 . . ?
N5 C11 C10 108.4(4) . . ?
N5 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6A 119.8 . . ?
N6 C12 C13 108.9(5) . . ?
N6 C12 H12 125.5 . . ?
C13 C12 H12 125.5 . . ?
C3 C2 H2 128.0 . . ?
C1 C2 C3 104.1(5) . . ?
C1 C2 H2 128.0 . . ?
C28 C29 H29 121.0 . . ?
C28 C29 C31 118.0(5) . . ?
C31 C29 H29 121.0 . . ?
C37 C36 H36 120.6 . . ?
C34 C36 C37 118.8(6) . . ?
C34 C36 H36 120.6 . . ?
C27 C26 H26 121.1 . . ?
C24 C26 C27 117.7(6) . . ?
C24 C26 H26 121.1 . . ?
N12 C31 C29 124.7(5) . . ?
N12 C31 H31 117.6 . . ?
C29 C31 H31 117.6 . . ?
C28 C30 H30 119.9 . . ?
C32 C30 C28 120.2(6) . . ?
C32 C30 H30 119.9 . . ?
C37 C35 H35 120.3 . . ?
C33 C35 C37 119.3(5) . . ?
C33 C35 H35 120.3 . . ?
C38 C39 H39 120.4 . . ?
C41 C39 C38 119.1(6) . . ?
C41 C39 H39 120.4 . . ?
C20 C21 H21 127.9 . . ?
C22 C21 C20 104.2(5) . . ?
C22 C21 H21 127.9 . . ?
N1 C1 C2 108.9(4) . . ?
N1 C1 H1A 125.6 . . ?
C2 C1 H1A 125.6 . . ?
N12 C32 C30 123.8(6) . . ?
N12 C32 H32 118.1 . . ?
C30 C32 H32 118.1 . . ?
N14 C41 C39 124.2(5) . . ?
N14 C41 H41 117.9 . . ?
C39 C41 H41 117.9 . . ?
C27 C25 H25 120.6 . . ?
C27 C25 C23 118.8(6) . . ?
C23 C25 H25 120.6 . . ?
N11 C24 C26 126.0(7) . . ?
N11 C24 H24 117.0 . . ?
C26 C24 H24 117.0 . . ?
C38 C40 H40 120.5 . . ?
C38 C40 C42 119.0(5) . . ?
C42 C40 H40 120.5 . . ?
N10 C22 C21 108.4(5) . . ?
N10 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
N13 C34 C36 124.8(6) . . ?
N13 C34 H34 117.6 . . ?
C36 C34 H34 117.6 . . ?
N13 C33 C35 124.3(6) . . ?
N13 C33 H33 117.9 . . ?
C35 C33 H33 117.9 . . ?
N11 C23 C25 124.7(7) . . ?
N11 C23 H23 117.7 . . ?
C25 C23 H23 117.7 . . ?
N14 C42 C40 123.8(6) . . ?
N14 C42 H42 118.1 . . ?
C40 C42 H42 118.1 . . ?
F8 B2 F5 109.3(4) . . ?
F8 B2 F7 110.2(4) . . ?
F8 B2 F6 109.6(5) . . ?
F7 B2 F5 109.7(4) . . ?
F7 B2 F6 108.7(4) . . ?
F6 B2 F5 109.3(4) . . ?
F3 B1 F2 108.6(6) . . ?
F1 B1 F3 112.7(5) . . ?
F1 B1 F2 111.7(6) . . ?
F4 B1 F3 108.0(7) . . ?
F4 B1 F1 111.5(6) . . ?
F4 B1 F2 103.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C4 C3 1.4(4) . . . . ?
Fe1 N3 C4 C5 -179.3(3) . . . . ?
Fe1 N3 C8 C9 0.4(4) . . . . ?
Fe1 N3 C8 C7 179.8(3) . . . . ?
Fe1 N8 C15 C14 -0.3(4) . . . . ?
Fe1 N8 C15 C16 178.9(3) . . . . ?
Fe1 N8 C19 C20 1.2(4) . . . . ?
Fe1 N8 C19 C18 -178.1(3) . . . . ?
Fe1 N4 N5 C11 -176.2(4) . . . . ?
Fe1 N4 C9 C8 -3.5(4) . . . . ?
Fe1 N4 C9 C10 176.9(3) . . . . ?
Fe1 N7 N6 C12 -171.6(4) . . . . ?
Fe1 N7 C14 C15 -6.2(4) . . . . ?
Fe1 N7 C14 C13 173.5(3) . . . . ?
Fe1 N2 N1 C1 178.1(4) . . . . ?
Fe1 N2 C3 C4 2.2(5) . . . . ?
Fe1 N2 C3 C2 -179.1(3) . . . . ?
Fe1 N9 N10 C22 174.8(4) . . . . ?
Fe1 N9 C20 C19 2.4(5) . . . . ?
Fe1 N9 C20 C21 -176.0(3) . . . . ?
N3 C4 C3 N2 -2.3(5) . . . . ?
N3 C4 C3 C2 179.4(5) . . . . ?
N3 C4 C5 C6 -0.6(6) . . . . ?
N3 C8 C7 C6 -0.3(6) . . . . ?
N8 C15 C14 N7 4.3(5) . . . . ?
N8 C15 C14 C13 -175.4(5) . . . . ?
N8 C15 C16 C17 0.0(7) . . . . ?
N8 C19 C18 C17 -1.6(6) . . . . ?
N4 N5 C11 C10 -0.1(6) . . . . ?
N4 C9 C8 N3 2.1(5) . . . . ?
N4 C9 C8 C7 -177.3(4) . . . . ?
N4 C9 C10 C11 0.6(5) . . . . ?
N7 N6 C12 C13 0.1(7) . . . . ?
N7 C14 C13 C12 0.6(6) . . . . ?
N2 N1 C1 C2 0.6(7) . . . . ?
N2 C3 C2 C1 0.8(6) . . . . ?
N9 N10 C22 C21 0.1(8) . . . . ?
N9 C20 C19 N8 -2.3(5) . . . . ?
N9 C20 C19 C18 176.9(4) . . . . ?
N9 C20 C21 C22 -0.5(6) . . . . ?
N5 N4 C9 C8 178.9(3) . . . . ?
N5 N4 C9 C10 -0.7(5) . . . . ?
N6 N7 C14 C15 179.8(3) . . . . ?
N6 N7 C14 C13 -0.5(5) . . . . ?
N1 N2 C3 C4 -179.1(4) . . . . ?
N1 N2 C3 C2 -0.4(5) . . . . ?
N10 N9 C20 C19 178.9(4) . . . . ?
N10 N9 C20 C21 0.6(5) . . . . ?
C15 N8 C19 C20 -177.8(3) . . . . ?
C15 N8 C19 C18 2.9(5) . . . . ?
C15 C14 C13 C12 -179.8(5) . . . . ?
C4 N3 C8 C9 -179.3(3) . . . . ?
C4 N3 C8 C7 0.1(6) . . . . ?
C4 C3 C2 C1 179.1(5) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C9 N4 N5 C11 0.5(5) . . . . ?
C9 C8 C7 C6 179.0(4) . . . . ?
C9 C10 C11 N5 -0.3(6) . . . . ?
C3 N2 N1 C1 -0.1(6) . . . . ?
C3 C4 C5 C6 178.6(4) . . . . ?
C3 C2 C1 N1 -0.8(7) . . . . ?
C20 N9 N10 C22 -0.4(6) . . . . ?
C20 C19 C18 C17 179.3(4) . . . . ?
C20 C21 C22 N10 0.2(7) . . . . ?
C8 N3 C4 C3 -178.9(3) . . . . ?
C8 N3 C4 C5 0.4(6) . . . . ?
C8 C9 C10 C11 -178.8(5) . . . . ?
C8 C7 C6 C5 0.1(7) . . . . ?
C14 N7 N6 C12 0.2(5) . . . . ?
C14 C15 C16 C17 179.0(4) . . . . ?
C14 C13 C12 N6 -0.4(7) . . . . ?
C19 N8 C15 C14 178.7(3) . . . . ?
C19 N8 C15 C16 -2.1(6) . . . . ?
C19 C20 C21 C22 -178.4(5) . . . . ?
C19 C18 C17 C16 -0.5(7) . . . . ?
C18 C17 C16 C15 1.3(7) . . . . ?
C28 C27 C26 C24 177.3(5) . . . . ?
C28 C27 C25 C23 -177.4(5) . . . . ?
C28 C29 C31 N12 -0.2(8) . . . . ?
C28 C30 C32 N12 -0.8(9) . . . . ?
C38 C37 C36 C34 -177.4(5) . . . . ?
C38 C37 C35 C33 176.9(5) . . . . ?
C38 C39 C41 N14 0.5(9) . . . . ?
C38 C40 C42 N14 -1.3(9) . . . . ?
C16 C15 C14 N7 -174.8(4) . . . . ?
C16 C15 C14 C13 5.6(8) . . . . ?
C37 C38 C39 C41 -177.6(5) . . . . ?
C37 C38 C40 C42 178.0(5) . . . . ?
C37 C36 C34 N13 0.7(9) . . . . ?
C37 C35 C33 N13 0.4(9) . . . . ?
C10 C9 C8 N3 -178.5(5) . . . . ?
C10 C9 C8 C7 2.2(8) . . . . ?
C27 C28 C29 C31 178.0(4) . . . . ?
C27 C28 C30 C32 -177.5(5) . . . . ?
C27 C26 C24 N11 1.0(9) . . . . ?
C27 C25 C23 N11 -0.6(11) . . . . ?
C5 C4 C3 N2 178.5(4) . . . . ?
C5 C4 C3 C2 0.2(8) . . . . ?
C29 C28 C27 C26 -154.0(5) . . . . ?
C29 C28 C27 C25 24.4(7) . . . . ?
C29 C28 C30 C32 2.7(8) . . . . ?
C36 C37 C35 C33 -2.2(8) . . . . ?
C26 C27 C25 C23 1.0(8) . . . . ?
C31 N12 C32 C30 -1.7(9) . . . . ?
C30 C28 C27 C26 26.2(7) . . . . ?
C30 C28 C27 C25 -155.4(5) . . . . ?
C30 C28 C29 C31 -2.2(7) . . . . ?
C35 C37 C36 C34 1.7(8) . . . . ?
C39 C38 C37 C36 -150.8(5) . . . . ?
C39 C38 C37 C35 30.2(7) . . . . ?
C39 C38 C40 C42 -1.5(8) . . . . ?
C21 C20 C19 N8 175.6(5) . . . . ?
C21 C20 C19 C18 -5.2(8) . . . . ?
C32 N12 C31 C29 2.2(8) . . . . ?
C41 N14 C42 C40 3.6(9) . . . . ?
C25 C27 C26 C24 -1.2(8) . . . . ?
C24 N11 C23 C25 0.4(10) . . . . ?
C40 C38 C37 C36 29.7(7) . . . . ?
C40 C38 C37 C35 -149.3(5) . . . . ?
C40 C38 C39 C41 1.9(8) . . . . ?
C34 N13 C33 C35 1.9(9) . . . . ?
C33 N13 C34 C36 -2.5(9) . . . . ?
C23 N11 C24 C26 -0.6(9) . . . . ?
C42 N14 C41 C39 -3.2(9) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.466
_oxdiff_exptl_absorpt_empirical_full_min 0.739
# start Validation Reply Form
_vrf_PLAT094_ltb-106-002b_330_reduap_ref 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.02 Report
RESPONSE: This peak is a result of minor non-merohedral twinning as
evidenced by a slight splitting of the diffraction peaks. The residual Q peak is
not in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
_vrf_PLAT155_ltb-106-002b_330_reduap_ref 
;
PROBLEM: The Triclinic Unitcell is NOT Reduced ..........     Please Do !  
RESPONSE: The triclinic unit cell was transformed to a non-standard setting
for comparison with the same structure at different temperatures.
;
####################################################################### 
# 
# 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_ltb-117-002r_365h_reduap_ref
_database_code_depnum_ccdc_archive 'CCDC 2102721'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(F6 P1), 2(C10 H8 N4)'
_chemical_formula_sum            'C42 H34 F12 Fe N18 P2'
_chemical_formula_weight         1136.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 N18 P2 F12'
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1721(5)
_cell_length_b                   11.3235(3)
_cell_length_c                   22.3862(7)
_cell_angle_alpha                104.374(3)
_cell_angle_beta                 88.492(3)
_cell_angle_gamma                88.975(3)
_cell_volume                     2496.15(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6961
_cell_measurement_temperature    365.0(3)
_cell_measurement_theta_max      71.6420
_cell_measurement_theta_min      4.0190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.898
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            'orangish yellow'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 6 -11 0.1353
-4 -5 -4 0.1313
-5 4 -6 0.1354
4 6 3 0.1765
0 -5 12 0.1135
1 -6 12 0.1137
-3 6 -5 0.2166
-4 2 8 0.2009
6 0 6 0.0460
0 7 -1 0.2408
3 1 -13 0.1164
-3 -2 13 0.1335
-6 0 -6 0.0518

_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.105
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
-0.9021 5.8109 -11.2696 0.5187 -0.3161 0.7944
-3.9825 -5.0810 -3.6225 0.5027 0.8225 -0.2661
-5.4070 3.5185 -6.2214 0.2753 0.4475 0.8509
3.5240 5.5622 3.0721 -0.4865 -0.7963 0.3595
0.4175 -5.4683 12.0574 -0.5905 0.3622 -0.7212
0.6080 -5.6165 11.7566 -0.5623 0.3450 -0.7516
-3.1796 6.3460 -4.5559 0.0203 -0.0137 0.9997
-4.1255 2.4645 8.3522 -0.7054 0.4309 0.5628
5.9705 0.0771 6.3741 -0.4589 -0.7487 -0.4785
-0.0228 7.2195 -0.9275 -0.2806 -0.4609 0.8419
2.9328 1.0139 -12.7719 0.8520 -0.5213 -0.0481
-2.6833 -1.5023 13.1095 -0.8526 0.5217 -0.0292
-5.9865 0.3525 -6.4450 0.4433 0.7231 0.5298

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21239
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.080
_diffrn_reflns_theta_min         4.031
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      365.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_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    -67.00  32.00   1.00    3.00    --  -42.28  38.00-180.00   99
  2  ω   -130.00  46.00   1.00    3.00    --  -42.28   0.00 150.00  176
  3  ω     23.00  98.00   1.00    3.00    --   42.28-125.00 -60.00   75
  4  ω     23.00  98.00   1.00    3.00    --   42.28-125.00  60.00   75
  5  ω     27.00 132.00   1.00   12.00    --  103.72 -30.00 -60.00  105
  6  ω     31.00 118.00   1.00   12.00    --  103.72-125.00 120.00   87
  7  ω     22.00 156.00   1.00   12.00    --  103.72 -15.00 120.00  134
  8  ω     31.00 118.00   1.00   12.00    --  103.72-125.00 -30.00   87
  9  ω     31.00 133.00   1.00   12.00    --  103.72 -61.00-180.00  102
 10  ω     94.00 162.00   1.00   12.00    --  103.72 125.00 -60.00   68
 11  ω     78.00 124.00   1.00   12.00    --  103.72 -45.00  60.00   46
 12  ω     84.00 114.00   1.00   12.00    --  103.72-125.00-120.00   30
 13  ω     32.00 101.00   1.00   12.00    --  103.72 -77.00 120.00   69
 14  ω     78.00 175.00   1.00   12.00    --  103.72  45.00 120.00   97
 15  ω     31.00 126.00   1.00   12.00    --  103.72 -77.00 -60.00   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      -0.0007678453
_diffrn_orient_matrix_UB_12      -0.0479442482
_diffrn_orient_matrix_UB_13      -0.0706906399
_diffrn_orient_matrix_UB_21      -0.1307213459
_diffrn_orient_matrix_UB_22      -0.0635188532
_diffrn_orient_matrix_UB_23      0.0057594974
_diffrn_orient_matrix_UB_31      -0.0766737886
_diffrn_orient_matrix_UB_32      0.1157778668
_diffrn_orient_matrix_UB_33      -0.0046506603
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7194
_reflns_number_total             9565
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         9565
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.104
_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)+(0.0974P)²+0.3989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1778
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N14A-C31A \\sim N14B-C32B
 with sigma of 0.02
 N14A-C32A \\sim N14B-C31B
 with sigma of 0.02
 N11A-C24A \\sim N11B-C23B
 with sigma of 0.02
 N11A-C23A \\sim N11B-C24B
 with sigma of 0.02
 C28A-C29A \\sim C28B-C30B
 with sigma of 0.02
 C28A-C30A \\sim C28B-C29B
 with sigma of 0.02
 C31A-C29A \\sim C32B-C30B
 with sigma of 0.02
 C25A-C23A \\sim C26B-C24B
 with sigma of 0.02
 C25A-C27A \\sim C26B-C27B
 with sigma of 0.02
 C30A-C32A \\sim C29B-C31B
 with sigma of 0.02
 C24A-C26A \\sim C23B-C25B
 with sigma of 0.02
 C27A-C26A \\sim C27B-C25B
 with sigma of 0.02
 N14A-C29A \\sim N14B-C30B
 with sigma of 0.04
 N14A-C30A \\sim N14B-C29B
 with sigma of 0.04
 N11A-C25A \\sim N11B-C26B
 with sigma of 0.04
 N11A-C26A \\sim N11B-C25B
 with sigma of 0.04
 C28A-N13A \\sim C28B-N13B
 with sigma of 0.04
 C28A-C31A \\sim C28B-C32B
 with sigma of 0.04
 C28A-C27A \\sim C28B-C27B
 with sigma of 0.04
 C28A-C32A \\sim C28B-C31B
 with sigma of 0.04
 C28A-N12A \\sim C28B-N12B
 with sigma of 0.04
 N13A-C29A \\sim N13B-C30B
 with sigma of 0.04
 N13A-C25A \\sim N13B-C26B
 with sigma of 0.04
 N13A-C30A \\sim N13B-C29B
 with sigma of 0.04
 N13A-C27A \\sim N13B-C27B
 with sigma of 0.04
 N13A-C26A \\sim N13B-C25B
 with sigma of 0.04
 N13A-N12A \\sim N13B-N12B
 with sigma of 0.04
 C31A-C32A \\sim C32B-C31B
 with sigma of 0.04
 C29A-C30A \\sim C30B-C29B
 with sigma of 0.04
 C29A-N12A \\sim C30B-N12B
 with sigma of 0.04
 C25A-C26A \\sim C26B-C25B
 with sigma of 0.04
 C25A-N12A \\sim C26B-N12B
 with sigma of 0.04
 C30A-N12A \\sim C29B-N12B
 with sigma of 0.04
 C24A-C23A \\sim C23B-C24B
 with sigma of 0.04
 C24A-C27A \\sim C23B-C27B
 with sigma of 0.04
 C23A-C27A \\sim C24B-C27B
 with sigma of 0.04
 C27A-N12A \\sim C27B-N12B
 with sigma of 0.04
 C26A-N12A \\sim C25B-N12B
 with sigma of 0.04
 P1A-F2A \\sim P1A-F6A \\sim P1A-F5A \\sim P1A-F3A
 with sigma of 0.02
 P1A-F1A \\sim P1A-F4A
 with sigma of 0.02
 P1A-F6A \\sim P1B-F5B
 with sigma of 0.02
 P1A-F1A \\sim P1B-F1B
 with sigma of 0.02
 P1A-F3A \\sim P1B-F2B
 with sigma of 0.02
 P1A-F4A \\sim P1B-F4B
 with sigma of 0.02
 P1A-F2A \\sim P1B-F6B
 with sigma of 0.02
 P1A-F5A \\sim P1B-F3B
 with sigma of 0.02
 F6A-F1A \\sim F5B-F1B
 with sigma of 0.04
 F6A-F3A \\sim F5B-F2B
 with sigma of 0.04
 F6A-F4A \\sim F5B-F4B
 with sigma of 0.04
 F6A-F2A \\sim F5B-F6B
 with sigma of 0.04
 F6A-F5A \\sim F5B-F3B
 with sigma of 0.04
 F1A-F3A \\sim F1B-F2B
 with sigma of 0.04
 F1A-F4A \\sim F1B-F4B
 with sigma of 0.04
 F1A-F2A \\sim F1B-F6B
 with sigma of 0.04
 F1A-F5A \\sim F1B-F3B
 with sigma of 0.04
 F3A-F4A \\sim F2B-F4B
 with sigma of 0.04
 F3A-F2A \\sim F2B-F6B
 with sigma of 0.04
 F3A-F5A \\sim F2B-F3B
 with sigma of 0.04
 F4A-F2A \\sim F4B-F6B
 with sigma of 0.04
 F4A-F5A \\sim F4B-F3B
 with sigma of 0.04
 F2A-F5A \\sim F6B-F3B
 with sigma of 0.04
 P2-F9 \\sim P2-F9A
 with sigma of 0.02
 P2-F7 \\sim P2-F7A
 with sigma of 0.02
 P2-F12 \\sim P2-F12A
 with sigma of 0.02
 P2-F10 \\sim P2-F10A
 with sigma of 0.02
 P2-F11 \\sim P2-F11A
 with sigma of 0.02
 P2-F8 \\sim P2-F8A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N12B) = Uanis(N13B) = Uanis(C27B) = Uanis(C28B) = Uanis(C26B) =
Uanis(C25B) = Uanis(C30B) = Uanis(C29B) = Uanis(C24B) = Uanis(C23B) =
Uanis(C32B) = Uanis(C31B) = Uanis(N11B) = Uanis(N14B) = Uanis(N13A) =
Uanis(N14A) = Uanis(C31A) = Uanis(C32A) = Uanis(C29A) = Uanis(C30A) =
Uanis(C28A) = Uanis(N12A) = Uanis(C27A) = Uanis(C25A) = Uanis(C26A) =
Uanis(C23A) = Uanis(C24A) = Uanis(N11A)
4. Rigid body (RIGU) restrains
 P2, F7A, F9A, F8A, F12A, F11A, F10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F10, F12, F8, F11, F7, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F11, F8, F9, F7, F12, F10, F10A, F8A, F9A, F11A, F7A, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N12B)=Sof(C28B)=Sof(C30B)=Sof(H30B)=Sof(C32B)=Sof(H32B)=Sof(N14B)=
 Sof(C31B)=Sof(H31B)=Sof(C29B)=Sof(H29B)=Sof(N13B)=Sof(C27B)=Sof(C25B)=
 Sof(H25B)=Sof(C23B)=Sof(H23B)=Sof(N11B)=Sof(C24B)=Sof(H24B)=Sof(C26B)=
 Sof(H26B)=1-FVAR(1)
 Sof(C28A)=Sof(C30A)=Sof(H30A)=Sof(C32A)=Sof(H32A)=Sof(N14A)=Sof(C31A)=
 Sof(H31A)=Sof(C29A)=Sof(H29A)=Sof(N13A)=Sof(C27A)=Sof(C25A)=Sof(H25A)=
 Sof(C23A)=Sof(H23A)=Sof(N11A)=Sof(C24A)=Sof(H24A)=Sof(C26A)=Sof(H26A)=
 Sof(N12A)=FVAR(1)
 Sof(F3B)=Sof(P1B)=Sof(F4B)=Sof(F2B)=Sof(F5B)=Sof(F1B)=Sof(F6B)=1-FVAR(2)
 Sof(P1A)=Sof(F6A)=Sof(F1A)=Sof(F3A)=Sof(F4A)=Sof(F2A)=Sof(F5A)=FVAR(2)
 Sof(F10A)=Sof(F8A)=Sof(F9A)=Sof(F11A)=Sof(F7A)=Sof(F12A)=1-FVAR(3)
 Sof(F11)=Sof(F8)=Sof(F9)=Sof(F7)=Sof(F12)=Sof(F10)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N1(H1), N10(H10), N6(H6), C7(H7), C5(H5a), C18(H18), C13(H13),
 C6(H6a), C16(H16), C17(H17), C39(H39), C40(H40), C35(H35), C42(H42), C10(H10a),
  C12(H12), C21(H21), C41(H41), C2(H2), C34(H34), C11(H11), C33(H33), C36(H36),
 C22(H22), C1(H1a), C30A(H30A), C32A(H32A), C31A(H31A), C29A(H29A), C25A(H25A),
 C23A(H23A), C24A(H24A), C26A(H26A), C30B(H30B), C32B(H32B), C31B(H31B),
 C29B(H29B), C25B(H25B), C23B(H23B), C24B(H24B), C26B(H26B)
6.b Fitted hexagon refined as free rotating group:
 C28A(C30A,C32A,N14A,C31A,C29A), C27A(C25A,C23A,N11A,C24A,C26A), C28B(C30B,
 C32B,N14B,C31B,C29B), C27B(C25B,C23B,N11B,C24B,C26B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24228(4) 0.49399(4) 0.25303(2) 0.06758(16) Uani 1 1 d . . . . .
P1A P 0.7394(6) 0.0776(5) 0.3743(3) 0.0899(13) Uani 0.589(10) 1 d D . P A 1
P2 P 0.28021(14) 0.78965(10) 0.07278(6) 0.1175(4) Uani 1 1 d D U . . .
N8 N 0.3380(2) 0.3718(2) 0.17703(10) 0.0702(6) Uani 1 1 d . . . . .
N9 N 0.4066(3) 0.5942(2) 0.22655(12) 0.0805(7) Uani 1 1 d . . . . .
N4 N 0.3577(3) 0.4541(2) 0.32812(11) 0.0777(6) Uani 1 1 d . . . . .
N3 N 0.1746(2) 0.6207(2) 0.33510(10) 0.0671(5) Uani 1 1 d . . . . .
N7 N 0.1284(3) 0.3269(2) 0.23685(12) 0.0773(6) Uani 1 1 d . . . . .
N2 N 0.0862(3) 0.6000(2) 0.22539(11) 0.0733(6) Uani 1 1 d . . . . .
N17 N 0.7150(4) 0.7590(3) 0.48284(19) 0.1111(11) Uani 1 1 d . . . . .
N5 N 0.4544(3) 0.3771(3) 0.33567(14) 0.0925(8) Uani 1 1 d . . . . .
H5 H 0.4917 0.3224 0.3061 0.111 Uiso 1 1 calc R U . . .
F11 F 0.3941(7) 0.8769(6) 0.0593(3) 0.146(2) Uani 0.601(7) 1 d D U P B 1
C3 C 0.0373(3) 0.6944(3) 0.26936(14) 0.0717(7) Uani 1 1 d . . . . .
N1 N 0.0308(3) 0.6083(3) 0.17316(12) 0.0868(7) Uani 1 1 d . . . . .
H1 H 0.0450 0.5575 0.1379 0.104 Uiso 1 1 calc R U . . .
F8 F 0.1560(6) 0.7109(6) 0.0741(3) 0.152(2) Uani 0.601(7) 1 d D U P B 1
C4 C 0.0829(3) 0.7048(2) 0.33155(13) 0.0694(7) Uani 1 1 d . . . . .
N10 N 0.4671(3) 0.7003(3) 0.24848(15) 0.0948(8) Uani 1 1 d . . . . .
H10 H 0.4365 0.7583 0.2784 0.114 Uiso 1 1 calc R U . . .
F9 F 0.2586(7) 0.7522(8) -0.0018(3) 0.154(3) Uani 0.601(7) 1 d D U P B 1
N18 N 0.8677(4) 0.4574(3) 0.3485(2) 0.1190(12) Uani 1 1 d . . . . .
N15 N 0.6484(4) 1.1043(3) 0.6602(2) 0.1174(12) Uani 1 1 d . . . . .
C8 C 0.2267(3) 0.6187(3) 0.38929(13) 0.0737(7) Uani 1 1 d . . . . .
C9 C 0.3278(3) 0.5237(3) 0.38441(13) 0.0778(8) Uani 1 1 d . . . . .
N16 N 0.7749(4) 0.7849(3) 0.5311(2) 0.1146(11) Uani 1 1 d . . . . .
F7 F 0.1756(7) 0.8999(5) 0.0711(3) 0.154(2) Uani 0.601(7) 1 d D U P B 1
C20 C 0.4855(3) 0.5307(3) 0.18070(15) 0.0819(8) Uani 1 1 d . . . . .
N6 N 0.0286(3) 0.2802(3) 0.26253(14) 0.0899(8) Uani 1 1 d . . . . .
H6 H -0.0209 0.3212 0.2925 0.108 Uiso 1 1 calc R U . . .
C19 C 0.4437(3) 0.4078(3) 0.14980(14) 0.0794(8) Uani 1 1 d . . . . .
F6A F 0.6784(11) 0.1186(13) 0.4409(4) 0.197(5) Uani 0.589(10) 1 d D . P A 1
C14 C 0.1786(3) 0.2344(3) 0.19220(14) 0.0759(8) Uani 1 1 d . . . . .
C15 C 0.2917(3) 0.2598(3) 0.15617(13) 0.0752(8) Uani 1 1 d . . . . .
C7 C 0.1860(4) 0.7028(3) 0.44331(15) 0.0893(9) Uani 1 1 d . . . . .
H7 H 0.2211 0.7003 0.4809 0.107 Uiso 1 1 calc R U . . .
C5 C 0.0393(3) 0.7927(3) 0.38420(15) 0.0843(9) Uani 1 1 d . . . . .
H5A H -0.0239 0.8515 0.3817 0.101 Uiso 1 1 calc R U . . .
C18 C 0.5038(4) 0.3308(4) 0.09833(16) 0.0978(11) Uani 1 1 d . . . . .
H18 H 0.5761 0.3565 0.0791 0.117 Uiso 1 1 calc R U . . .
C38 C 0.7669(4) 0.6518(3) 0.4391(2) 0.1006(11) Uani 1 1 d . . . . .
C13 C 0.1109(4) 0.1293(3) 0.19031(18) 0.0979(11) Uani 1 1 d . . . . .
H13 H 0.1269 0.0527 0.1638 0.117 Uiso 1 1 calc R U . . .
C6 C 0.0924(4) 0.7900(3) 0.43984(16) 0.0955(11) Uani 1 1 d . . . . .
H6A H 0.0647 0.8478 0.4754 0.115 Uiso 1 1 calc R U . . .
C16 C 0.3503(4) 0.1794(3) 0.10453(15) 0.0920(10) Uani 1 1 d . . . . .
H16 H 0.3180 0.1016 0.0897 0.110 Uiso 1 1 calc R U . . .
C37 C 0.7274(4) 0.8949(4) 0.5727(2) 0.1034(12) Uani 1 1 d . . . . .
C17 C 0.4570(4) 0.2178(4) 0.07602(16) 0.1036(12) Uani 1 1 d . . . . .
H17 H 0.4972 0.1658 0.0413 0.124 Uiso 1 1 calc R U . . .
C39 C 0.7365(5) 0.6392(4) 0.3788(2) 0.1195(14) Uani 1 1 d . . . . .
H39 H 0.6811 0.6955 0.3673 0.143 Uiso 1 1 calc R U . . .
F12 F 0.2948(17) 0.8369(11) 0.1433(4) 0.207(5) Uani 0.601(7) 1 d D U P B 1
C40 C 0.8442(5) 0.5653(4) 0.4544(2) 0.1200(14) Uani 1 1 d . . . . .
H40 H 0.8648 0.5702 0.4951 0.144 Uiso 1 1 calc R U . . .
C35 C 0.6470(4) 0.9800(4) 0.5571(2) 0.1130(13) Uani 1 1 d . . . . .
H35 H 0.6178 0.9684 0.5171 0.136 Uiso 1 1 calc R U . . .
C42 C 0.8912(6) 0.4694(4) 0.4066(3) 0.1293(16) Uani 1 1 d . . . . .
H42 H 0.9433 0.4094 0.4168 0.155 Uiso 1 1 calc R U . . .
C10 C 0.4054(4) 0.4886(4) 0.42739(17) 0.1090(13) Uani 1 1 d . . . . .
H10A H 0.4035 0.5214 0.4698 0.131 Uiso 1 1 calc R U . . .
C12 C 0.0150(4) 0.1618(3) 0.2359(2) 0.1042(11) Uani 1 1 d . . . . .
H12 H -0.0477 0.1110 0.2463 0.125 Uiso 1 1 calc R U . . .
C21 C 0.5957(4) 0.5962(4) 0.1740(2) 0.1107(13) Uani 1 1 d . . . . .
H21 H 0.6655 0.5723 0.1456 0.133 Uiso 1 1 calc R U . . .
C41 C 0.7900(6) 0.5413(4) 0.3355(2) 0.1260(16) Uani 1 1 d . . . . .
H41 H 0.7701 0.5337 0.2944 0.151 Uiso 1 1 calc R U . . .
C2 C -0.0479(4) 0.7634(3) 0.24424(17) 0.0926(10) Uani 1 1 d . . . . .
H2 H -0.0943 0.8339 0.2647 0.111 Uiso 1 1 calc R U . . .
C34 C 0.7265(6) 1.0221(4) 0.6741(3) 0.1286(16) Uani 1 1 d . . . . .
H34 H 0.7546 1.0365 0.7144 0.154 Uiso 1 1 calc R U . . .
F1A F 0.7656(9) 0.2069(6) 0.3718(9) 0.259(8) Uani 0.589(10) 1 d D . P A 1
C11 C 0.4851(5) 0.3958(4) 0.39416(19) 0.1144(14) Uani 1 1 d . . . . .
H11 H 0.5493 0.3535 0.4099 0.137 Uiso 1 1 calc R U . . .
F10 F 0.3781(9) 0.6845(7) 0.0630(6) 0.213(4) Uani 0.601(7) 1 d D U P B 1
C33 C 0.6103(5) 1.0835(4) 0.6020(3) 0.1226(15) Uani 1 1 d . . . . .
H33 H 0.5563 1.1415 0.5912 0.147 Uiso 1 1 calc R U . . .
C36 C 0.7698(6) 0.9153(4) 0.6326(3) 0.1266(16) Uani 1 1 d . . . . .
H36 H 0.8251 0.8596 0.6445 0.152 Uiso 1 1 calc R U . . .
C22 C 0.5799(4) 0.7040(4) 0.2180(3) 0.1160(14) Uani 1 1 d . . . . .
H22 H 0.6379 0.7682 0.2253 0.139 Uiso 1 1 calc R U . . .
C1 C -0.0499(4) 0.7066(4) 0.18307(18) 0.0991(11) Uani 1 1 d . . . . .
H1A H -0.0985 0.7314 0.1535 0.119 Uiso 1 1 calc R U . . .
C28A C 0.6768(6) 1.0135(4) 0.1432(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
C30A C 0.7357(5) 1.1251(5) 0.1477(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
H30A H 0.8066 1.1308 0.1216 0.135 Uiso 0.624(6) 1 calc R U P C 1
C32A C 0.6885(6) 1.2281(4) 0.1912(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
H32A H 0.7279 1.3028 0.1942 0.135 Uiso 0.624(6) 1 calc R U P C 1
N14A N 0.5825(6) 1.2196(4) 0.2302(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
C31A C 0.5236(5) 1.1081(5) 0.2257(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
H31A H 0.4527 1.1024 0.2519 0.135 Uiso 0.624(6) 1 calc R U P C 1
C29A C 0.5708(6) 1.0050(4) 0.1822(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
H29A H 0.5314 0.9303 0.1792 0.135 Uiso 0.624(6) 1 calc R U P C 1
F3A F 0.7905(13) 0.0310(9) 0.3075(4) 0.205(4) Uani 0.589(10) 1 d D . P A 1
N13A N 0.7212(7) 0.8968(6) 0.1045(3) 0.1123(5) Uani 0.624(6) 1 d D . P C 1
F4A F 0.7123(9) -0.0557(6) 0.3736(6) 0.171(4) Uani 0.589(10) 1 d D . P A 1
F2A F 0.5975(5) 0.0965(6) 0.3540(3) 0.132(2) Uani 0.589(10) 1 d D . P A 1
C27A C 0.8350(6) 0.7939(4) 0.0226(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
C25A C 0.7737(5) 0.6840(5) 0.0198(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
H25A H 0.7065 0.6798 0.0481 0.135 Uiso 0.624(6) 1 calc R U P C 1
C23A C 0.8130(6) 0.5803(4) -0.0254(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
H23A H 0.7720 0.5068 -0.0273 0.135 Uiso 0.624(6) 1 calc R U P C 1
N11A N 0.9135(6) 0.5867(4) -0.0677(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
C24A C 0.9747(5) 0.6966(5) -0.0649(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
H24A H 1.0419 0.7008 -0.0932 0.135 Uiso 0.624(6) 1 calc R U P C 1
C26A C 0.9354(5) 0.8002(4) -0.0197(2) 0.1123(5) Uani 0.624(6) 1 d DG . P C 1
H26A H 0.9764 0.8738 -0.0178 0.135 Uiso 0.624(6) 1 calc R U P C 1
F5A F 0.8772(7) 0.0691(10) 0.4003(7) 0.222(5) Uani 0.589(10) 1 d D . P A 1
N12A N 0.7979(7) 0.9080(6) 0.0648(3) 0.1123(5) Uani 0.624(6) 1 d D . P C 1
N12B N 0.7406(11) 0.8490(9) 0.0828(4) 0.1123(5) Uani 0.376(6) 1 d D . P C 2
C28B C 0.6960(10) 1.0273(7) 0.1402(4) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
C30B C 0.7484(8) 1.1419(8) 0.1623(4) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
H30B H 0.8278 1.1610 0.1457 0.135 Uiso 0.376(6) 1 calc R U P C 2
C32B C 0.6823(10) 1.2280(6) 0.2090(4) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
H32B H 0.7174 1.3047 0.2238 0.135 Uiso 0.376(6) 1 calc R U P C 2
N14B N 0.5637(10) 1.1996(7) 0.2337(4) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
C31B C 0.5113(9) 1.0850(8) 0.2117(4) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
H31B H 0.4319 1.0660 0.2282 0.135 Uiso 0.376(6) 1 calc R U P C 2
C29B C 0.5774(10) 0.9989(6) 0.1649(4) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
H29B H 0.5423 0.9222 0.1502 0.135 Uiso 0.376(6) 1 calc R U P C 2
N13B N 0.7627(11) 0.9558(9) 0.0848(4) 0.1123(5) Uani 0.376(6) 1 d D . P C 2
C27B C 0.8030(9) 0.7705(7) 0.0302(3) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
C25B C 0.7295(8) 0.6669(8) 0.0090(4) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
H25B H 0.6476 0.6605 0.0272 0.135 Uiso 0.376(6) 1 calc R U P C 2
C23B C 0.7784(10) 0.5731(6) -0.0394(4) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
H23B H 0.7291 0.5038 -0.0536 0.135 Uiso 0.376(6) 1 calc R U P C 2
N11B N 0.9007(10) 0.5827(7) -0.0667(3) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
C24B C 0.9743(8) 0.6862(8) -0.0455(4) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
H24B H 1.0562 0.6927 -0.0638 0.135 Uiso 0.376(6) 1 calc R U P C 2
C26B C 0.9254(9) 0.7801(7) 0.0029(4) 0.1123(5) Uani 0.376(6) 1 d DG . P C 2
H26B H 0.9746 0.8494 0.0170 0.135 Uiso 0.376(6) 1 calc R U P C 2
F3B F 0.8799(14) 0.0241(8) 0.3356(6) 0.157(4) Uani 0.411(10) 1 d D . P A 2
P1B P 0.7610(10) 0.0900(8) 0.3780(4) 0.107(3) Uani 0.411(10) 1 d D . P A 2
F4B F 0.784(2) 0.0078(14) 0.4213(6) 0.200(8) Uani 0.411(10) 1 d D . P A 2
F2B F 0.668(2) -0.0027(19) 0.3385(7) 0.288(13) Uani 0.411(10) 1 d D . P A 2
F5B F 0.8565(14) 0.1826(12) 0.4126(4) 0.187(5) Uani 0.411(10) 1 d D . P A 2
F1B F 0.7361(17) 0.1695(13) 0.3347(5) 0.198(7) Uani 0.411(10) 1 d D . P A 2
F6B F 0.6557(17) 0.1571(19) 0.4240(7) 0.231(10) Uani 0.411(10) 1 d D . P A 2
F10A F 0.2780(11) 0.6828(7) 0.1108(4) 0.149(3) Uani 0.399(7) 1 d D U P B 2
F8A F 0.1360(9) 0.8111(15) 0.0928(4) 0.170(4) Uani 0.399(7) 1 d D U P B 2
F9A F 0.2643(15) 0.6917(8) 0.0130(4) 0.150(4) Uani 0.399(7) 1 d D U P B 2
F11A F 0.4357(9) 0.7610(13) 0.0671(5) 0.174(4) Uani 0.399(7) 1 d D U P B 2
F7A F 0.2880(18) 0.8895(9) 0.0421(6) 0.188(4) Uani 0.399(7) 1 d D U P B 2
F12A F 0.3001(18) 0.8851(11) 0.1371(5) 0.152(4) Uani 0.399(7) 1 d D U P B 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 N8 2.110(2) . ?
Fe1 N9 2.187(3) . ?
Fe1 N4 2.207(2) . ?
Fe1 N3 2.121(2) . ?
Fe1 N7 2.194(3) . ?
Fe1 N2 2.167(2) . ?
P1A F6A 1.556(8) . ?
P1A F1A 1.507(7) . ?
P1A F3A 1.530(8) . ?
P1A F4A 1.536(7) . ?
P1A F2A 1.552(7) . ?
P1A F5A 1.542(7) . ?
P2 F11 1.606(5) . ?
P2 F8 1.564(5) . ?
P2 F9 1.638(7) . ?
P2 F7 1.634(6) . ?
P2 F12 1.549(9) . ?
P2 F10 1.508(7) . ?
P2 F10A 1.643(7) . ?
P2 F8A 1.520(9) . ?
P2 F9A 1.525(9) . ?
P2 F11A 1.604(9) . ?
P2 F7A 1.463(9) . ?
P2 F12A 1.592(10) . ?
N8 C19 1.341(4) . ?
N8 C15 1.337(4) . ?
N9 N10 1.346(4) . ?
N9 C20 1.336(4) . ?
N4 N5 1.344(4) . ?
N4 C9 1.334(4) . ?
N3 C4 1.339(4) . ?
N3 C8 1.342(4) . ?
N7 N6 1.334(4) . ?
N7 C14 1.338(4) . ?
N2 C3 1.339(3) . ?
N2 N1 1.335(4) . ?
N17 N16 1.227(5) . ?
N17 C38 1.439(5) . ?
N5 H5 0.8600 . ?
N5 C11 1.320(5) . ?
C3 C4 1.457(4) . ?
C3 C2 1.377(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.340(4) . ?
C4 C5 1.397(4) . ?
N10 H10 0.8600 . ?
N10 C22 1.326(5) . ?
N18 C42 1.301(7) . ?
N18 C41 1.318(6) . ?
N15 C34 1.313(6) . ?
N15 C33 1.335(7) . ?
C8 C9 1.458(4) . ?
C8 C7 1.389(4) . ?
C9 C10 1.387(5) . ?
N16 C37 1.424(5) . ?
C20 C19 1.467(5) . ?
C20 C21 1.380(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.336(5) . ?
C19 C18 1.381(4) . ?
C14 C15 1.461(5) . ?
C14 C13 1.377(5) . ?
C15 C16 1.393(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.377(5) . ?
C5 H5A 0.9300 . ?
C5 C6 1.378(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.353(6) . ?
C38 C39 1.367(7) . ?
C38 C40 1.359(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.370(5) . ?
C6 H6A 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.376(6) . ?
C37 C35 1.369(6) . ?
C37 C36 1.386(7) . ?
C17 H17 0.9300 . ?
C39 H39 0.9300 . ?
C39 C41 1.371(6) . ?
C40 H40 0.9300 . ?
C40 C42 1.390(6) . ?
C35 H35 0.9300 . ?
C35 C33 1.380(6) . ?
C42 H42 0.9300 . ?
C10 H10A 0.9300 . ?
C10 C11 1.365(5) . ?
C12 H12 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.369(6) . ?
C41 H41 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.362(5) . ?
C34 H34 0.9300 . ?
C34 C36 1.385(6) . ?
C11 H11 0.9300 . ?
C33 H33 0.9300 . ?
C36 H36 0.9300 . ?
C22 H22 0.9300 . ?
C1 H1A 0.9300 . ?
C28A C30A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A N13A 1.446(7) . ?
C30A H30A 0.9300 . ?
C30A C32A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A N14A 1.3900 . ?
N14A C31A 1.3900 . ?
C31A H31A 0.9300 . ?
C31A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
N13A N12A 1.199(10) . ?
C27A C25A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A N12A 1.435(6) . ?
C25A H25A 0.9300 . ?
C25A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A N11A 1.3900 . ?
N11A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
N12B N13B 1.224(15) . ?
N12B C27B 1.415(11) . ?
C28B C30B 1.3900 . ?
C28B C29B 1.3900 . ?
C28B N13B 1.447(11) . ?
C30B H30B 0.9300 . ?
C30B C32B 1.3900 . ?
C32B H32B 0.9300 . ?
C32B N14B 1.3900 . ?
N14B C31B 1.3900 . ?
C31B H31B 0.9300 . ?
C31B C29B 1.3900 . ?
C29B H29B 0.9300 . ?
C27B C25B 1.3900 . ?
C27B C26B 1.3900 . ?
C25B H25B 0.9300 . ?
C25B C23B 1.3900 . ?
C23B H23B 0.9300 . ?
C23B N11B 1.3900 . ?
N11B C24B 1.3900 . ?
C24B H24B 0.9300 . ?
C24B C26B 1.3900 . ?
C26B H26B 0.9300 . ?
F3B P1B 1.573(9) . ?
P1B F4B 1.521(9) . ?
P1B F2B 1.549(10) . ?
P1B F5B 1.521(10) . ?
P1B F1B 1.502(9) . ?
P1B F6B 1.520(10) . ?

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
N8 Fe1 N9 74.54(10) . . ?
N8 Fe1 N4 99.29(9) . . ?
N8 Fe1 N3 171.38(9) . . ?
N8 Fe1 N7 74.72(10) . . ?
N8 Fe1 N2 112.41(9) . . ?
N9 Fe1 N4 90.25(11) . . ?
N9 Fe1 N7 149.25(9) . . ?
N3 Fe1 N9 99.91(9) . . ?
N3 Fe1 N4 73.87(9) . . ?
N3 Fe1 N7 110.71(9) . . ?
N3 Fe1 N2 74.47(9) . . ?
N7 Fe1 N4 95.43(10) . . ?
N2 Fe1 N9 96.94(10) . . ?
N2 Fe1 N4 148.28(9) . . ?
N2 Fe1 N7 93.94(10) . . ?
F1A P1A F6A 92.6(9) . . ?
F1A P1A F3A 90.4(8) . . ?
F1A P1A F4A 177.4(10) . . ?
F1A P1A F2A 87.9(5) . . ?
F1A P1A F5A 89.4(7) . . ?
F3A P1A F6A 175.6(8) . . ?
F3A P1A F4A 87.3(6) . . ?
F3A P1A F2A 92.4(6) . . ?
F3A P1A F5A 92.7(7) . . ?
F4A P1A F6A 89.6(7) . . ?
F4A P1A F2A 91.1(5) . . ?
F4A P1A F5A 91.8(6) . . ?
F2A P1A F6A 84.6(5) . . ?
F5A P1A F6A 90.5(7) . . ?
F5A P1A F2A 174.2(6) . . ?
F11 P2 F9 86.8(3) . . ?
F11 P2 F7 87.2(4) . . ?
F8 P2 F11 168.2(4) . . ?
F8 P2 F9 83.1(4) . . ?
F8 P2 F7 85.5(3) . . ?
F7 P2 F9 82.9(4) . . ?
F12 P2 F11 91.4(6) . . ?
F12 P2 F8 98.0(6) . . ?
F12 P2 F9 174.6(6) . . ?
F12 P2 F7 91.9(6) . . ?
F10 P2 F11 90.3(4) . . ?
F10 P2 F8 95.4(4) . . ?
F10 P2 F9 87.9(5) . . ?
F10 P2 F7 170.6(6) . . ?
F10 P2 F12 97.2(7) . . ?
F8A P2 F10A 85.4(6) . . ?
F8A P2 F9A 98.6(7) . . ?
F8A P2 F11A 166.7(6) . . ?
F8A P2 F12A 82.3(8) . . ?
F9A P2 F10A 89.1(5) . . ?
F9A P2 F11A 89.0(7) . . ?
F9A P2 F12A 176.3(7) . . ?
F11A P2 F10A 83.9(6) . . ?
F7A P2 F10A 176.1(7) . . ?
F7A P2 F8A 96.1(8) . . ?
F7A P2 F9A 94.3(6) . . ?
F7A P2 F11A 94.2(8) . . ?
F7A P2 F12A 89.1(7) . . ?
F12A P2 F10A 87.4(6) . . ?
F12A P2 F11A 89.4(8) . . ?
C19 N8 Fe1 119.6(2) . . ?
C15 N8 Fe1 119.6(2) . . ?
C15 N8 C19 120.8(2) . . ?
N10 N9 Fe1 138.3(2) . . ?
C20 N9 Fe1 115.4(2) . . ?
C20 N9 N10 105.4(3) . . ?
N5 N4 Fe1 139.0(2) . . ?
C9 N4 Fe1 115.37(19) . . ?
C9 N4 N5 105.7(3) . . ?
C4 N3 Fe1 119.01(19) . . ?
C4 N3 C8 120.8(2) . . ?
C8 N3 Fe1 120.11(18) . . ?
N6 N7 Fe1 139.6(2) . . ?
N6 N7 C14 105.3(3) . . ?
C14 N7 Fe1 114.5(2) . . ?
C3 N2 Fe1 115.8(2) . . ?
N1 N2 Fe1 137.64(19) . . ?
N1 N2 C3 106.0(2) . . ?
N16 N17 C38 113.6(4) . . ?
N4 N5 H5 124.2 . . ?
C11 N5 N4 111.5(3) . . ?
C11 N5 H5 124.2 . . ?
N2 C3 C4 116.4(2) . . ?
N2 C3 C2 110.1(3) . . ?
C2 C3 C4 133.5(3) . . ?
N2 N1 H1 124.6 . . ?
N2 N1 C1 110.8(3) . . ?
C1 N1 H1 124.6 . . ?
N3 C4 C3 113.8(2) . . ?
N3 C4 C5 120.8(3) . . ?
C5 C4 C3 125.4(3) . . ?
N9 N10 H10 124.4 . . ?
C22 N10 N9 111.3(3) . . ?
C22 N10 H10 124.4 . . ?
C42 N18 C41 116.4(4) . . ?
C34 N15 C33 117.2(4) . . ?
N3 C8 C9 113.5(2) . . ?
N3 C8 C7 121.0(3) . . ?
C7 C8 C9 125.5(3) . . ?
N4 C9 C8 117.1(3) . . ?
N4 C9 C10 109.8(3) . . ?
C10 C9 C8 133.1(3) . . ?
N17 N16 C37 113.1(4) . . ?
N9 C20 C19 116.5(3) . . ?
N9 C20 C21 110.5(3) . . ?
C21 C20 C19 133.0(3) . . ?
N7 N6 H6 124.1 . . ?
N7 N6 C12 111.7(3) . . ?
C12 N6 H6 124.1 . . ?
N8 C19 C20 113.5(3) . . ?
N8 C19 C18 120.3(3) . . ?
C18 C19 C20 126.1(3) . . ?
N7 C14 C15 117.2(3) . . ?
N7 C14 C13 110.7(3) . . ?
C13 C14 C15 132.1(3) . . ?
N8 C15 C14 113.6(2) . . ?
N8 C15 C16 120.5(3) . . ?
C16 C15 C14 125.9(3) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 H7 120.8 . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5A 120.9 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.7(4) . . ?
C17 C18 H18 120.1 . . ?
C39 C38 N17 116.8(4) . . ?
C40 C38 N17 123.9(4) . . ?
C40 C38 C39 119.2(4) . . ?
C14 C13 H13 127.4 . . ?
C12 C13 C14 105.2(3) . . ?
C12 C13 H13 127.4 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 H16 120.8 . . ?
C35 C37 N16 124.8(5) . . ?
C35 C37 C36 119.3(4) . . ?
C36 C37 N16 115.9(4) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C38 C39 H39 120.9 . . ?
C38 C39 C41 118.2(5) . . ?
C41 C39 H39 120.9 . . ?
C38 C40 H40 121.4 . . ?
C38 C40 C42 117.3(5) . . ?
C42 C40 H40 121.4 . . ?
C37 C35 H35 120.7 . . ?
C37 C35 C33 118.5(5) . . ?
C33 C35 H35 120.7 . . ?
N18 C42 C40 124.7(5) . . ?
N18 C42 H42 117.6 . . ?
C40 C42 H42 117.6 . . ?
C9 C10 H10A 127.3 . . ?
C11 C10 C9 105.4(3) . . ?
C11 C10 H10A 127.3 . . ?
N6 C12 C13 107.1(4) . . ?
N6 C12 H12 126.4 . . ?
C13 C12 H12 126.4 . . ?
C20 C21 H21 127.4 . . ?
C22 C21 C20 105.1(4) . . ?
C22 C21 H21 127.4 . . ?
N18 C41 C39 124.0(5) . . ?
N18 C41 H41 118.0 . . ?
C39 C41 H41 118.0 . . ?
C3 C2 H2 127.2 . . ?
C1 C2 C3 105.6(3) . . ?
C1 C2 H2 127.2 . . ?
N15 C34 H34 117.8 . . ?
N15 C34 C36 124.4(5) . . ?
C36 C34 H34 117.8 . . ?
N5 C11 C10 107.6(3) . . ?
N5 C11 H11 126.2 . . ?
C10 C11 H11 126.2 . . ?
N15 C33 C35 123.2(5) . . ?
N15 C33 H33 118.4 . . ?
C35 C33 H33 118.4 . . ?
C37 C36 H36 121.3 . . ?
C34 C36 C37 117.3(5) . . ?
C34 C36 H36 121.3 . . ?
N10 C22 C21 107.7(4) . . ?
N10 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
N1 C1 C2 107.6(3) . . ?
N1 C1 H1A 126.2 . . ?
C2 C1 H1A 126.2 . . ?
C30A C28A C29A 120.0 . . ?
C30A C28A N13A 126.6(5) . . ?
C29A C28A N13A 113.2(5) . . ?
C28A C30A H30A 120.0 . . ?
C28A C30A C32A 120.0 . . ?
C32A C30A H30A 120.0 . . ?
C30A C32A H32A 120.0 . . ?
N14A C32A C30A 120.0 . . ?
N14A C32A H32A 120.0 . . ?
C32A N14A C31A 120.0 . . ?
N14A C31A H31A 120.0 . . ?
N14A C31A C29A 120.0 . . ?
C29A C31A H31A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C31A C29A C28A 120.0 . . ?
C31A C29A H29A 120.0 . . ?
N12A N13A C28A 111.8(7) . . ?
C25A C27A C26A 120.0 . . ?
C25A C27A N12A 124.9(4) . . ?
C26A C27A N12A 115.0(4) . . ?
C27A C25A H25A 120.0 . . ?
C23A C25A C27A 120.0 . . ?
C23A C25A H25A 120.0 . . ?
C25A C23A H23A 120.0 . . ?
C25A C23A N11A 120.0 . . ?
N11A C23A H23A 120.0 . . ?
C23A N11A C24A 120.0 . . ?
N11A C24A H24A 120.0 . . ?
N11A C24A C26A 120.0 . . ?
C26A C24A H24A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C24A C26A C27A 120.0 . . ?
C24A C26A H26A 120.0 . . ?
N13A N12A C27A 112.9(7) . . ?
N13B N12B C27B 110.9(11) . . ?
C30B C28B C29B 120.0 . . ?
C30B C28B N13B 113.6(7) . . ?
C29B C28B N13B 125.5(7) . . ?
C28B C30B H30B 120.0 . . ?
C32B C30B C28B 120.0 . . ?
C32B C30B H30B 120.0 . . ?
C30B C32B H32B 120.0 . . ?
C30B C32B N14B 120.0 . . ?
N14B C32B H32B 120.0 . . ?
C31B N14B C32B 120.0 . . ?
N14B C31B H31B 120.0 . . ?
N14B C31B C29B 120.0 . . ?
C29B C31B H31B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C31B C29B C28B 120.0 . . ?
C31B C29B H29B 120.0 . . ?
N12B N13B C28B 106.3(11) . . ?
C25B C27B N12B 110.6(7) . . ?
C25B C27B C26B 120.0 . . ?
C26B C27B N12B 129.2(7) . . ?
C27B C25B H25B 120.0 . . ?
C27B C25B C23B 120.0 . . ?
C23B C25B H25B 120.0 . . ?
C25B C23B H23B 120.0 . . ?
N11B C23B C25B 120.0 . . ?
N11B C23B H23B 120.0 . . ?
C24B N11B C23B 120.0 . . ?
N11B C24B H24B 120.0 . . ?
N11B C24B C26B 120.0 . . ?
C26B C24B H24B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C24B C26B C27B 120.0 . . ?
C24B C26B H26B 120.0 . . ?
F4B P1B F3B 89.4(7) . . ?
F4B P1B F2B 91.8(10) . . ?
F2B P1B F3B 88.8(10) . . ?
F5B P1B F3B 88.6(8) . . ?
F5B P1B F4B 91.3(10) . . ?
F5B P1B F2B 175.9(9) . . ?
F1B P1B F3B 90.6(8) . . ?
F1B P1B F4B 178.9(13) . . ?
F1B P1B F2B 87.1(11) . . ?
F1B P1B F5B 89.8(8) . . ?
F1B P1B F6B 92.3(9) . . ?
F6B P1B F3B 174.4(11) . . ?
F6B P1B F4B 87.7(8) . . ?
F6B P1B F2B 96.1(12) . . ?
F6B P1B F5B 86.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 C19 C20 4.0(4) . . . . ?
Fe1 N8 C19 C18 -177.1(3) . . . . ?
Fe1 N8 C15 C14 -2.4(3) . . . . ?
Fe1 N8 C15 C16 177.4(2) . . . . ?
Fe1 N9 N10 C22 168.1(3) . . . . ?
Fe1 N9 C20 C19 6.7(4) . . . . ?
Fe1 N9 C20 C21 -171.1(3) . . . . ?
Fe1 N4 N5 C11 -179.6(3) . . . . ?
Fe1 N4 C9 C8 -1.8(4) . . . . ?
Fe1 N4 C9 C10 179.1(3) . . . . ?
Fe1 N3 C4 C3 2.1(3) . . . . ?
Fe1 N3 C4 C5 -177.6(2) . . . . ?
Fe1 N3 C8 C9 -0.6(4) . . . . ?
Fe1 N3 C8 C7 178.4(3) . . . . ?
Fe1 N7 N6 C12 -169.8(3) . . . . ?
Fe1 N7 C14 C15 -6.5(3) . . . . ?
Fe1 N7 C14 C13 172.5(2) . . . . ?
Fe1 N2 C3 C4 -7.5(4) . . . . ?
Fe1 N2 C3 C2 172.0(2) . . . . ?
Fe1 N2 N1 C1 -169.6(3) . . . . ?
N8 C19 C18 C17 -1.2(6) . . . . ?
N8 C15 C16 C17 0.5(5) . . . . ?
N9 N10 C22 C21 0.0(5) . . . . ?
N9 C20 C19 N8 -7.0(4) . . . . ?
N9 C20 C19 C18 174.2(3) . . . . ?
N9 C20 C21 C22 -0.3(5) . . . . ?
N4 N5 C11 C10 0.4(6) . . . . ?
N4 C9 C10 C11 1.0(5) . . . . ?
N3 C4 C5 C6 -0.4(5) . . . . ?
N3 C8 C9 N4 1.6(4) . . . . ?
N3 C8 C9 C10 -179.6(4) . . . . ?
N3 C8 C7 C6 -1.2(5) . . . . ?
N7 N6 C12 C13 -0.1(5) . . . . ?
N7 C14 C15 N8 5.9(4) . . . . ?
N7 C14 C15 C16 -173.9(3) . . . . ?
N7 C14 C13 C12 0.6(4) . . . . ?
N2 C3 C4 N3 3.7(4) . . . . ?
N2 C3 C4 C5 -176.7(3) . . . . ?
N2 C3 C2 C1 0.5(4) . . . . ?
N2 N1 C1 C2 -0.7(5) . . . . ?
N17 N16 C37 C35 -15.1(6) . . . . ?
N17 N16 C37 C36 166.2(4) . . . . ?
N17 C38 C39 C41 176.7(4) . . . . ?
N17 C38 C40 C42 -177.4(4) . . . . ?
N5 N4 C9 C8 178.3(3) . . . . ?
N5 N4 C9 C10 -0.8(4) . . . . ?
C3 N2 N1 C1 1.0(4) . . . . ?
C3 C4 C5 C6 180.0(3) . . . . ?
C3 C2 C1 N1 0.1(5) . . . . ?
N1 N2 C3 C4 179.6(3) . . . . ?
N1 N2 C3 C2 -0.9(4) . . . . ?
C4 N3 C8 C9 -178.2(3) . . . . ?
C4 N3 C8 C7 0.8(5) . . . . ?
C4 C3 C2 C1 179.9(4) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
N10 N9 C20 C19 178.1(3) . . . . ?
N10 N9 C20 C21 0.3(4) . . . . ?
N15 C34 C36 C37 0.1(8) . . . . ?
C8 N3 C4 C3 179.7(3) . . . . ?
C8 N3 C4 C5 0.0(5) . . . . ?
C8 C9 C10 C11 -177.9(4) . . . . ?
C8 C7 C6 C5 0.8(6) . . . . ?
C9 N4 N5 C11 0.2(5) . . . . ?
C9 C8 C7 C6 177.7(4) . . . . ?
C9 C10 C11 N5 -0.8(6) . . . . ?
N16 N17 C38 C39 -159.2(4) . . . . ?
N16 N17 C38 C40 19.9(6) . . . . ?
N16 C37 C35 C33 -179.0(4) . . . . ?
N16 C37 C36 C34 179.3(4) . . . . ?
C20 N9 N10 C22 -0.2(4) . . . . ?
C20 C19 C18 C17 177.6(4) . . . . ?
C20 C21 C22 N10 0.2(5) . . . . ?
N6 N7 C14 C15 -179.5(3) . . . . ?
N6 N7 C14 C13 -0.6(4) . . . . ?
C19 N8 C15 C14 178.3(3) . . . . ?
C19 N8 C15 C16 -1.9(4) . . . . ?
C19 C20 C21 C22 -177.6(4) . . . . ?
C19 C18 C17 C16 -0.2(6) . . . . ?
C14 N7 N6 C12 0.4(4) . . . . ?
C14 C15 C16 C17 -179.7(3) . . . . ?
C14 C13 C12 N6 -0.3(5) . . . . ?
C15 N8 C19 C20 -176.7(3) . . . . ?
C15 N8 C19 C18 2.2(5) . . . . ?
C15 C14 C13 C12 179.3(4) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C7 C8 C9 N4 -177.4(3) . . . . ?
C7 C8 C9 C10 1.4(7) . . . . ?
C38 N17 N16 C37 176.7(3) . . . . ?
C38 C39 C41 N18 0.9(8) . . . . ?
C38 C40 C42 N18 0.8(8) . . . . ?
C13 C14 C15 N8 -172.7(4) . . . . ?
C13 C14 C15 C16 7.5(6) . . . . ?
C37 C35 C33 N15 -0.6(7) . . . . ?
C39 C38 C40 C42 1.7(7) . . . . ?
C40 C38 C39 C41 -2.5(7) . . . . ?
C35 C37 C36 C34 0.6(7) . . . . ?
C42 N18 C41 C39 1.4(8) . . . . ?
C21 C20 C19 N8 170.1(4) . . . . ?
C21 C20 C19 C18 -8.7(6) . . . . ?
C41 N18 C42 C40 -2.3(8) . . . . ?
C2 C3 C4 N3 -175.7(4) . . . . ?
C2 C3 C4 C5 3.9(6) . . . . ?
C34 N15 C33 C35 1.2(7) . . . . ?
C33 N15 C34 C36 -1.0(8) . . . . ?
C36 C37 C35 C33 -0.4(7) . . . . ?
C28A C30A C32A N14A 0.0 . . . . ?
C28A N13A N12A C27A -175.0(5) . . . . ?
C30A C28A C29A C31A 0.0 . . . . ?
C30A C28A N13A N12A -16.7(8) . . . . ?
C30A C32A N14A C31A 0.0 . . . . ?
C32A N14A C31A C29A 0.0 . . . . ?
N14A C31A C29A C28A 0.0 . . . . ?
C29A C28A C30A C32A 0.0 . . . . ?
C29A C28A N13A N12A 168.9(5) . . . . ?
N13A C28A C30A C32A -174.0(7) . . . . ?
N13A C28A C29A C31A 174.8(6) . . . . ?
C27A C25A C23A N11A 0.0 . . . . ?
C25A C27A C26A C24A 0.0 . . . . ?
C25A C27A N12A N13A 11.0(8) . . . . ?
C25A C23A N11A C24A 0.0 . . . . ?
C23A N11A C24A C26A 0.0 . . . . ?
N11A C24A C26A C27A 0.0 . . . . ?
C26A C27A C25A C23A 0.0 . . . . ?
C26A C27A N12A N13A -172.6(5) . . . . ?
N12A C27A C25A C23A 176.3(6) . . . . ?
N12A C27A C26A C24A -176.6(5) . . . . ?
N12B C27B C25B C23B -174.9(8) . . . . ?
N12B C27B C26B C24B 173.8(10) . . . . ?
C28B C30B C32B N14B 0.0 . . . . ?
C30B C28B C29B C31B 0.0 . . . . ?
C30B C28B N13B N12B 157.0(8) . . . . ?
C30B C32B N14B C31B 0.0 . . . . ?
C32B N14B C31B C29B 0.0 . . . . ?
N14B C31B C29B C28B 0.0 . . . . ?
C29B C28B C30B C32B 0.0 . . . . ?
C29B C28B N13B N12B -34.0(13) . . . . ?
N13B N12B C27B C25B -148.1(9) . . . . ?
N13B N12B C27B C26B 37.7(13) . . . . ?
N13B C28B C30B C32B 169.6(10) . . . . ?
N13B C28B C29B C31B -168.3(11) . . . . ?
C27B N12B N13B C28B -179.4(9) . . . . ?
C27B C25B C23B N11B 0.0 . . . . ?
C25B C27B C26B C24B 0.0 . . . . ?
C25B C23B N11B C24B 0.0 . . . . ?
C23B N11B C24B C26B 0.0 . . . . ?
N11B C24B C26B C27B 0.0 . . . . ?
C26B C27B C25B C23B 0.0 . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.876
# start Validation Reply Form
_vrf_PLAT155_ltb-117-002r_365h_reduap_ref 
;
PROBLEM: The Triclinic Unitcell is NOT Reduced ..........     Please Do !  
RESPONSE: A non-standard setting of the triclinic unit cell was used for
comparison with the same structure at different temperatures.
;
####################################################################### 
# 
# 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_ltb-115-002y_160_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102712'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(C10 H8 N4), 2(B F4)'
_chemical_formula_sum            'C42 H34 B2 F8 Fe N18'
_chemical_formula_weight         1020.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 N18 B2 F8'
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'
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'

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

_cell_length_a                   9.9373(5)
_cell_length_b                   10.2410(4)
_cell_length_c                   22.3677(14)
_cell_angle_alpha                81.920(4)
_cell_angle_beta                 80.061(5)
_cell_angle_gamma                85.898(4)
_cell_volume                     2217.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5066
_cell_measurement_temperature    159.98(11)
_cell_measurement_theta_max      71.1510
_cell_measurement_theta_min      4.0200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            'reddish orange'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 0 0.0811
6 0 5 0.1195
0 0 14 0.0313
0 0 -14 0.0046
-4 -3 7 0.0978
-5 -3 -7 0.1196
5 3 -1 0.1651
0 -7 -3 0.0609
2 -6 -2 0.0765
6 -1 4 0.1154
-6 0 -5 0.1085

_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.038
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
-3.7069 5.1522 -0.1138 0.2305 0.9636 0.1354
6.3351 0.1626 4.9641 -0.1135 -0.4778 -0.8711
0.0086 -0.1131 14.1482 0.9506 -0.2278 -0.2108
0.1296 0.1935 -14.0685 -0.9554 0.2284 0.1874
-4.2146 -2.6476 7.2045 0.7929 -0.1905 0.5789
-5.4452 -3.2858 -7.3696 -0.0969 0.0220 0.9951
5.4298 3.3473 -1.4053 -0.4919 0.1188 -0.8625
0.2282 -6.5696 -3.3185 -0.2097 -0.8744 0.4376
2.1007 -6.1060 -1.6301 -0.2302 -0.9614 0.1505
6.2031 -1.0303 4.2280 -0.1483 -0.6229 -0.7681
-6.3369 -0.3561 -5.0684 0.1075 0.4527 0.8851

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16372
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.958
_diffrn_reflns_theta_min         4.048
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    2.00    --  -42.28  57.00 -90.00  101
  2  ω    -92.00  -2.00   1.00    2.00    --  -42.28 125.00  30.00   90
  3  ω    -62.00  31.00   1.00    2.00    --  -42.28  57.00 150.00   93
  4  ω    -71.00  34.00   1.00    2.00    --  -42.28  77.00   0.00  105
  5  ω     88.00 126.00   1.00    8.00    --  103.72 -30.00 120.00   38
  6  ω     37.00  70.00   1.00    8.00    --  103.72 -94.00  90.00   33
  7  ω    100.00 130.00   1.00    8.00    --  103.72 -30.00 -30.00   30
  8  ω     90.00 115.00   1.00    8.00    --  103.72-125.00-180.00   25
  9  ω     36.00  63.00   1.00    8.00    --  103.72 -30.00 120.00   27
 10  ω     60.00 114.00   1.00    8.00    --  103.72-125.00 -30.00   54
 11  ω     94.00 134.00   1.00    8.00    --  103.72 125.00 120.00   40
 12  ω     79.00 176.00   1.00    8.00    --  103.72  45.00 -60.00   97
 13  ω     92.00 117.00   1.00    8.00    --  103.72-125.00 -60.00   25
 14  ω     90.00 177.00   1.00    8.00    --  103.72  45.00-150.00   87
 15  ω     34.00  68.00   1.00    8.00    --  103.72-125.00 -60.00   34
 16  ω     43.00 109.00   1.00    8.00    --  103.72 -94.00  30.00   66
 17  ω     97.00 122.00   1.00    8.00    --  103.72 125.00-120.00   25
 18  ω    117.00 172.00   1.00    8.00    --  103.72 125.00  90.00   55
 19  ω     28.00  77.00   1.00    8.00    --  103.72 -30.00 -30.00   49
 20  ω     28.00 135.00   1.00    8.00    --  103.72 -77.00 120.00  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      -0.0704500000
_diffrn_orient_matrix_UB_12      -0.0044698000
_diffrn_orient_matrix_UB_13      0.0671967000
_diffrn_orient_matrix_UB_21      -0.0672559000
_diffrn_orient_matrix_UB_22      0.1383083000
_diffrn_orient_matrix_UB_23      -0.0149533000
_diffrn_orient_matrix_UB_31      -0.1238682000
_diffrn_orient_matrix_UB_32      -0.0631731000
_diffrn_orient_matrix_UB_33      -0.0153316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7085
_reflns_number_total             8454
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8454
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.095
_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)+(0.1147P)²+1.6270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1968
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 F5-B2 \\sim F6-B2 \\sim F7-B2 \\sim F8-B2
 with sigma of 0.002
 F8-F5 \\sim F6-F7
 with sigma of 0.002
3. Rigid body (RIGU) restrains
 B1, F4, F1, F3, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B2, F8, F7, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N18, N16, N17, C37, C38, C35, C36, C40, C39, C33, H35, H36, C34, H40, C42,
 C41, H39, H33, N15, H34, H42, H41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 N6(H6), N1(H1), N10(H10), N5(H5), C16(H16), C18(H18), C12(H12), C13(H13),
 C17(H17), C22(H22), C21(H21), C5(H5a), C7(H7), C6(H6a), C33(H33), C29(H29),
 C35(H35), C36(H36), C2(H2), C25(H25), C1(H1a), C30(H30), C34(H34), C23(H23),
 C40(H40), C41(H41), C32(H32), C24(H24), C31(H31), C39(H39), C11(H11),
 C10(H10a), C26(H26), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.18838(5) 0.81437(5) 0.24965(2) 0.03512(16) Uani 1 1 d . . . . .
N8 N 0.1543(3) 0.7603(3) 0.16984(14) 0.0413(6) Uani 1 1 d . . . . .
N7 N 0.0373(3) 0.6791(3) 0.27754(14) 0.0520(8) Uani 1 1 d . . . . .
N3 N 0.2383(3) 0.8822(3) 0.32291(12) 0.0373(6) Uani 1 1 d . . . . .
N9 N 0.3281(3) 0.9194(3) 0.18369(15) 0.0461(7) Uani 1 1 d . . . . .
N2 N 0.0584(3) 0.9830(3) 0.25961(14) 0.0450(7) Uani 1 1 d . . . . .
N6 N -0.0382(4) 0.6261(4) 0.33014(18) 0.0696(11) Uani 1 1 d . . . . .
H6 H -0.0318 0.6443 0.3659 0.084 Uiso 1 1 calc R U . . .
N4 N 0.3400(3) 0.6791(3) 0.27472(15) 0.0441(7) Uani 1 1 d . . . . .
N1 N -0.0367(4) 1.0525(3) 0.23061(17) 0.0544(8) Uani 1 1 d . . . . .
H1 H -0.0700 1.0268 0.2014 0.065 Uiso 1 1 calc R U . . .
N10 N 0.4238(3) 1.0084(3) 0.18156(19) 0.0570(9) Uani 1 1 d . . . . .
H10 H 0.4472 1.0339 0.2132 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0618(4) 0.6692(3) 0.17034(17) 0.0436(8) Uani 1 1 d . . . . .
C19 C 0.2282(4) 0.8114(4) 0.11629(16) 0.0449(8) Uani 1 1 d . . . . .
N5 N 0.4146(3) 0.5770(3) 0.25229(18) 0.0558(8) Uani 1 1 d . . . . .
H5 H 0.4020 0.5438 0.2206 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3234(4) 0.9062(4) 0.12522(17) 0.0470(8) Uani 1 1 d . . . . .
C14 C -0.0056(4) 0.6256(4) 0.23277(18) 0.0471(8) Uani 1 1 d . . . . .
N16 N 0.2449(3) 0.7475(3) 0.57676(17) 0.0557(7) Uani 1 1 d . U . . .
N12 N 0.2189(3) 0.2507(3) 0.03049(17) 0.0521(8) Uani 1 1 d . . . . .
N15 N 0.0451(3) 0.6729(4) 0.43557(17) 0.0591(7) Uani 1 1 d . U . . .
N13 N 0.2972(3) 0.2571(3) -0.01937(16) 0.0493(7) Uani 1 1 d . . . . .
C3 C 0.0825(4) 1.0559(3) 0.30140(16) 0.0417(7) Uani 1 1 d . . . . .
C8 C 0.3346(4) 0.8158(4) 0.35244(16) 0.0415(7) Uani 1 1 d . . . . .
N11 N 0.3404(3) 0.4530(4) 0.1617(2) 0.0617(10) Uani 1 1 d . . . . .
C4 C 0.1831(4) 0.9986(3) 0.33919(16) 0.0403(7) Uani 1 1 d . . . . .
N14 N 0.1632(4) 0.0648(4) -0.14994(19) 0.0633(10) Uani 1 1 d . . . . .
C16 C 0.0393(4) 0.6275(4) 0.11704(19) 0.0520(9) Uani 1 1 d . . . . .
H16 H -0.0253 0.5655 0.1181 0.062 Uiso 1 1 calc R U . . .
N17 N 0.2573(4) 0.8678(4) 0.57852(19) 0.0620(8) Uani 1 1 d . U . . .
C18 C 0.2107(4) 0.7719(4) 0.06117(18) 0.0537(9) Uani 1 1 d . . . . .
H18 H 0.2625 0.8069 0.0245 0.064 Uiso 1 1 calc R U . . .
C12 C -0.1256(5) 0.5402(6) 0.3190(3) 0.0793(16) Uani 1 1 d . . . . .
H12 H -0.1868 0.4913 0.3483 0.095 Uiso 1 1 calc R U . . .
C13 C -0.1082(5) 0.5380(4) 0.2575(2) 0.0651(12) Uani 1 1 d . . . . .
H13 H -0.1547 0.4887 0.2365 0.078 Uiso 1 1 calc R U . . .
C37 C 0.1729(4) 0.7259(4) 0.5290(2) 0.0526(7) Uani 1 1 d . U . . .
C9 C 0.3927(4) 0.7009(4) 0.32366(17) 0.0439(8) Uani 1 1 d . . . . .
N18 N 0.4609(5) 0.9447(5) 0.7179(2) 0.0837(11) Uani 1 1 d . U . . .
C17 C 0.1145(4) 0.6793(5) 0.06203(19) 0.0575(10) Uani 1 1 d . . . . .
H17 H 0.1008 0.6522 0.0256 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2494(4) 0.1873(4) -0.06190(19) 0.0473(8) Uani 1 1 d . . . . .
C22 C 0.4768(4) 1.0510(5) 0.1240(3) 0.0696(14) Uani 1 1 d . . . . .
H22 H 0.5441 1.1122 0.1116 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4162(4) 0.9902(5) 0.0864(2) 0.0652(13) Uani 1 1 d . . . . .
H21 H 0.4326 1.0017 0.0439 0.078 Uiso 1 1 calc R U . . .
C27 C 0.2640(4) 0.3215(4) 0.0741(2) 0.0502(9) Uani 1 1 d . . . . .
C5 C 0.2225(4) 1.0523(4) 0.38707(17) 0.0491(9) Uani 1 1 d . . . . .
H5A H 0.1861 1.1340 0.3973 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3743(4) 0.8611(4) 0.40196(17) 0.0507(9) Uani 1 1 d . . . . .
H7 H 0.4377 0.8125 0.4233 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3174(4) 0.9806(4) 0.41900(17) 0.0524(9) Uani 1 1 d . . . . .
H6A H 0.3429 1.0129 0.4520 0.063 Uiso 1 1 calc R U . . .
C33 C 0.0086(4) 0.7799(5) 0.4630(2) 0.0620(9) Uani 1 1 d . U . . .
H33 H -0.0613 0.8363 0.4501 0.074 Uiso 1 1 calc R U . . .
C29 C 0.1712(4) 0.0779(4) -0.0448(2) 0.0536(9) Uani 1 1 d . . . . .
H29 H 0.1458 0.0450 -0.0038 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0699(4) 0.8115(4) 0.5101(2) 0.0607(9) Uani 1 1 d . U . . .
H35 H 0.0427 0.8875 0.5283 0.073 Uiso 1 1 calc R U . . .
C36 C 0.2085(4) 0.6119(4) 0.5027(2) 0.0554(8) Uani 1 1 d . U . . .
H36 H 0.2740 0.5510 0.5165 0.066 Uiso 1 1 calc R U . . .
C2 C 0.0031(4) 1.1736(4) 0.29870(19) 0.0524(9) Uani 1 1 d . . . . .
H2 H 0.0015 1.2416 0.3224 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2032(4) 0.2966(4) 0.1336(2) 0.0558(10) Uani 1 1 d . . . . .
H25 H 0.1351 0.2360 0.1454 0.067 Uiso 1 1 calc R U . . .
C1 C -0.0728(5) 1.1670(4) 0.2529(2) 0.0607(11) Uani 1 1 d . . . . .
H1A H -0.1372 1.2304 0.2400 0.073 Uiso 1 1 calc R U . . .
C38 C 0.3318(5) 0.8892(5) 0.6253(2) 0.0666(9) Uani 1 1 d . U . . .
C30 C 0.2884(5) 0.2332(4) -0.1234(2) 0.0580(10) Uani 1 1 d . . . . .
H30 H 0.3449 0.3039 -0.1358 0.070 Uiso 1 1 calc R U . . .
C34 C 0.1438(4) 0.5912(5) 0.4554(2) 0.0588(9) Uani 1 1 d . U . . .
H34 H 0.1702 0.5164 0.4362 0.071 Uiso 1 1 calc R U . . .
C23 C 0.2453(4) 0.3638(4) 0.1763(2) 0.0575(10) Uani 1 1 d . . . . .
H23 H 0.2051 0.3456 0.2172 0.069 Uiso 1 1 calc R U . . .
C40 C 0.4240(5) 0.7970(5) 0.6480(2) 0.0699(10) Uani 1 1 d . U . . .
H40 H 0.4436 0.7166 0.6327 0.084 Uiso 1 1 calc R U . . .
C41 C 0.3737(6) 1.0331(6) 0.6921(3) 0.0868(12) Uani 1 1 d . U . . .
H41 H 0.3582 1.1146 0.7065 0.104 Uiso 1 1 calc R U . . .
C32 C 0.2405(5) 0.1702(4) -0.1654(2) 0.0639(11) Uani 1 1 d . . . . .
H32 H 0.2629 0.2024 -0.2067 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3964(5) 0.4772(6) 0.1031(3) 0.0791(16) Uani 1 1 d . . . . .
H24 H 0.4632 0.5393 0.0922 0.095 Uiso 1 1 calc R U . . .
C31 C 0.1319(5) 0.0187(4) -0.0906(2) 0.0624(11) Uani 1 1 d . . . . .
H31 H 0.0814 -0.0565 -0.0795 0.075 Uiso 1 1 calc R U . . .
C39 C 0.3075(5) 1.0116(5) 0.6468(3) 0.0768(11) Uani 1 1 d . U . . .
H39 H 0.2480 1.0758 0.6306 0.092 Uiso 1 1 calc R U . . .
C11 C 0.5113(5) 0.5342(5) 0.2861(3) 0.0708(13) Uani 1 1 d . . . . .
H11 H 0.5748 0.4645 0.2792 0.085 Uiso 1 1 calc R U . . .
C10 C 0.5010(5) 0.6106(5) 0.3328(2) 0.0661(12) Uani 1 1 d . . . . .
H10A H 0.5544 0.6035 0.3635 0.079 Uiso 1 1 calc R U . . .
C26 C 0.3613(5) 0.4156(6) 0.0576(3) 0.0779(15) Uani 1 1 d . . . . .
H26 H 0.4017 0.4367 0.0170 0.093 Uiso 1 1 calc R U . . .
C42 C 0.4870(6) 0.8289(6) 0.6949(3) 0.0813(12) Uani 1 1 d . U . . .
H42 H 0.5496 0.7678 0.7109 0.098 Uiso 1 1 calc R U . . .
F8 F 0.6868(4) 0.2877(4) 0.08478(18) 0.1103(13) Uani 1 1 d D U . . .
F7 F 0.8836(3) 0.2998(4) 0.1183(2) 0.1107(13) Uani 1 1 d D U . . .
B2 B 0.7565(2) 0.3488(3) 0.11724(15) 0.0532(10) Uani 1 1 d D U . . .
F5 F 0.6897(5) 0.3579(9) 0.1732(2) 0.209(3) Uani 1 1 d D U . . .
F6 F 0.7542(6) 0.4727(4) 0.0901(3) 0.188(3) Uani 1 1 d D U . . .
F4 F 0.7317(3) 0.7109(3) 0.53910(13) 0.0715(7) Uani 1 1 d . U . . .
F1 F 0.6979(4) 0.6882(3) 0.44431(15) 0.0927(10) Uani 1 1 d . U . . .
B1 B 0.6364(6) 0.7160(5) 0.5017(3) 0.0624(12) Uani 1 1 d . U . . .
F3 F 0.5690(4) 0.8384(3) 0.49848(17) 0.1049(13) Uani 1 1 d . U . . .
F2 F 0.5420(3) 0.6226(4) 0.5268(2) 0.1166(14) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 2.030(3) . ?
Fe1 N7 2.072(4) . ?
Fe1 N3 2.016(3) . ?
Fe1 N9 2.079(3) . ?
Fe1 N2 2.096(3) . ?
Fe1 N4 2.068(3) . ?
N8 C15 1.353(5) . ?
N8 C19 1.350(5) . ?
N7 N6 1.347(5) . ?
N7 C14 1.349(5) . ?
N3 C8 1.346(5) . ?
N3 C4 1.346(5) . ?
N9 N10 1.355(4) . ?
N9 C20 1.343(5) . ?
N2 N1 1.343(4) . ?
N2 C3 1.337(4) . ?
N6 H6 0.8600 . ?
N6 C12 1.355(7) . ?
N4 N5 1.343(4) . ?
N4 C9 1.344(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.340(6) . ?
N10 H10 0.8600 . ?
N10 C22 1.329(6) . ?
C15 C14 1.464(5) . ?
C15 C16 1.380(5) . ?
C19 C20 1.459(6) . ?
C19 C18 1.392(5) . ?
N5 H5 0.8600 . ?
N5 C11 1.336(6) . ?
C20 C21 1.404(6) . ?
C14 C13 1.396(6) . ?
N16 N17 1.255(5) . ?
N16 C37 1.433(6) . ?
N12 N13 1.242(5) . ?
N12 C27 1.440(5) . ?
N15 C33 1.329(6) . ?
N15 C34 1.336(6) . ?
N13 C28 1.427(5) . ?
C3 C4 1.458(5) . ?
C3 C2 1.393(5) . ?
C8 C9 1.456(5) . ?
C8 C7 1.385(5) . ?
N11 C23 1.329(6) . ?
N11 C24 1.329(7) . ?
C4 C5 1.395(5) . ?
N14 C32 1.340(6) . ?
N14 C31 1.336(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(6) . ?
N17 C38 1.430(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.390(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(8) . ?
C13 H13 0.9300 . ?
C37 C35 1.382(6) . ?
C37 C36 1.377(6) . ?
C9 C10 1.391(6) . ?
N18 C41 1.348(8) . ?
N18 C42 1.349(8) . ?
C17 H17 0.9300 . ?
C28 C29 1.381(6) . ?
C28 C30 1.387(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.353(7) . ?
C21 H21 0.9300 . ?
C27 C25 1.360(6) . ?
C27 C26 1.382(6) . ?
C5 H5A 0.9300 . ?
C5 C6 1.387(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(6) . ?
C6 H6A 0.9300 . ?
C33 H33 0.9300 . ?
C33 C35 1.390(7) . ?
C29 H29 0.9300 . ?
C29 C31 1.384(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C34 1.377(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.384(6) . ?
C25 H25 0.9300 . ?
C25 C23 1.388(6) . ?
C1 H1A 0.9300 . ?
C38 C40 1.375(8) . ?
C38 C39 1.396(7) . ?
C30 H30 0.9300 . ?
C30 C32 1.377(6) . ?
C34 H34 0.9300 . ?
C23 H23 0.9300 . ?
C40 H40 0.9300 . ?
C40 C42 1.397(7) . ?
C41 H41 0.9300 . ?
C41 C39 1.349(8) . ?
C32 H32 0.9300 . ?
C24 H24 0.9300 . ?
C24 C26 1.374(7) . ?
C31 H31 0.9300 . ?
C39 H39 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.377(7) . ?
C10 H10A 0.9300 . ?
C26 H26 0.9300 . ?
C42 H42 0.9300 . ?
F8 B2 1.327(2) . ?
F7 B2 1.329(2) . ?
B2 F5 1.324(2) . ?
B2 F6 1.328(2) . ?
F4 B1 1.362(5) . ?
F1 B1 1.381(7) . ?
B1 F3 1.376(6) . ?
B1 F2 1.381(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe1 N7 76.53(12) . . ?
N8 Fe1 N9 76.42(12) . . ?
N8 Fe1 N2 103.22(11) . . ?
N8 Fe1 N4 103.26(11) . . ?
N7 Fe1 N9 152.89(13) . . ?
N7 Fe1 N2 96.08(12) . . ?
N3 Fe1 N8 173.32(12) . . ?
N3 Fe1 N7 110.14(12) . . ?
N3 Fe1 N9 96.91(12) . . ?
N3 Fe1 N2 76.39(11) . . ?
N3 Fe1 N4 76.97(12) . . ?
N9 Fe1 N2 91.78(12) . . ?
N4 Fe1 N7 92.78(12) . . ?
N4 Fe1 N9 91.65(12) . . ?
N4 Fe1 N2 153.37(12) . . ?
C15 N8 Fe1 120.2(2) . . ?
C19 N8 Fe1 119.8(3) . . ?
C19 N8 C15 119.9(3) . . ?
N6 N7 Fe1 138.2(3) . . ?
N6 N7 C14 105.5(4) . . ?
C14 N7 Fe1 116.2(3) . . ?
C8 N3 Fe1 119.7(2) . . ?
C4 N3 Fe1 119.9(2) . . ?
C4 N3 C8 120.2(3) . . ?
N10 N9 Fe1 137.8(3) . . ?
C20 N9 Fe1 116.2(2) . . ?
C20 N9 N10 105.9(3) . . ?
N1 N2 Fe1 138.1(3) . . ?
C3 N2 Fe1 115.3(2) . . ?
C3 N2 N1 106.0(3) . . ?
N7 N6 H6 124.6 . . ?
N7 N6 C12 110.7(4) . . ?
C12 N6 H6 124.6 . . ?
N5 N4 Fe1 137.7(3) . . ?
N5 N4 C9 106.2(3) . . ?
C9 N4 Fe1 115.7(2) . . ?
N2 N1 H1 124.3 . . ?
C1 N1 N2 111.3(3) . . ?
C1 N1 H1 124.3 . . ?
N9 N10 H10 124.6 . . ?
C22 N10 N9 110.8(4) . . ?
C22 N10 H10 124.6 . . ?
N8 C15 C14 111.2(3) . . ?
N8 C15 C16 121.6(4) . . ?
C16 C15 C14 127.2(4) . . ?
N8 C19 C20 111.8(3) . . ?
N8 C19 C18 121.0(4) . . ?
C18 C19 C20 127.2(4) . . ?
N4 N5 H5 124.7 . . ?
C11 N5 N4 110.6(4) . . ?
C11 N5 H5 124.7 . . ?
N9 C20 C19 115.6(3) . . ?
N9 C20 C21 109.2(4) . . ?
C21 C20 C19 135.2(4) . . ?
N7 C14 C15 115.8(3) . . ?
N7 C14 C13 110.5(4) . . ?
C13 C14 C15 133.7(4) . . ?
N17 N16 C37 112.3(4) . . ?
N13 N12 C27 113.4(3) . . ?
C33 N15 C34 117.8(4) . . ?
N12 N13 C28 112.2(3) . . ?
N2 C3 C4 115.6(3) . . ?
N2 C3 C2 110.6(3) . . ?
C2 C3 C4 133.8(3) . . ?
N3 C8 C9 111.9(3) . . ?
N3 C8 C7 121.4(3) . . ?
C7 C8 C9 126.6(3) . . ?
C24 N11 C23 117.3(4) . . ?
N3 C4 C3 112.1(3) . . ?
N3 C4 C5 121.2(3) . . ?
C5 C4 C3 126.7(3) . . ?
C31 N14 C32 117.9(4) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(4) . . ?
C17 C16 H16 120.6 . . ?
N16 N17 C38 112.2(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.8(4) . . ?
C17 C18 H18 120.6 . . ?
N6 C12 H12 125.9 . . ?
N6 C12 C13 108.2(4) . . ?
C13 C12 H12 125.9 . . ?
C14 C13 H13 127.4 . . ?
C12 C13 C14 105.1(5) . . ?
C12 C13 H13 127.4 . . ?
C35 C37 N16 123.2(4) . . ?
C36 C37 N16 116.7(4) . . ?
C36 C37 C35 120.1(4) . . ?
N4 C9 C8 115.8(3) . . ?
N4 C9 C10 110.3(4) . . ?
C10 C9 C8 133.7(4) . . ?
C41 N18 C42 117.1(5) . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C29 C28 N13 123.6(4) . . ?
C29 C28 C30 120.0(4) . . ?
C30 C28 N13 116.3(4) . . ?
N10 C22 H22 125.8 . . ?
N10 C22 C21 108.5(4) . . ?
C21 C22 H22 125.8 . . ?
C20 C21 H21 127.2 . . ?
C22 C21 C20 105.5(4) . . ?
C22 C21 H21 127.2 . . ?
C25 C27 N12 117.5(3) . . ?
C25 C27 C26 119.5(4) . . ?
C26 C27 N12 122.9(4) . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 H5A 120.9 . . ?
C8 C7 H7 120.8 . . ?
C8 C7 C6 118.5(4) . . ?
C6 C7 H7 120.8 . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6A 119.8 . . ?
N15 C33 H33 118.4 . . ?
N15 C33 C35 123.1(4) . . ?
C35 C33 H33 118.4 . . ?
C28 C29 H29 121.0 . . ?
C28 C29 C31 118.0(4) . . ?
C31 C29 H29 121.0 . . ?
C37 C35 C33 117.6(4) . . ?
C37 C35 H35 121.2 . . ?
C33 C35 H35 121.2 . . ?
C37 C36 H36 121.1 . . ?
C34 C36 C37 117.7(4) . . ?
C34 C36 H36 121.1 . . ?
C3 C2 H2 127.7 . . ?
C1 C2 C3 104.7(4) . . ?
C1 C2 H2 127.7 . . ?
C27 C25 H25 120.8 . . ?
C27 C25 C23 118.4(4) . . ?
C23 C25 H25 120.8 . . ?
N1 C1 C2 107.4(4) . . ?
N1 C1 H1A 126.3 . . ?
C2 C1 H1A 126.3 . . ?
C40 C38 N17 123.1(5) . . ?
C40 C38 C39 120.7(5) . . ?
C39 C38 N17 116.1(5) . . ?
C28 C30 H30 121.2 . . ?
C32 C30 C28 117.6(4) . . ?
C32 C30 H30 121.2 . . ?
N15 C34 C36 123.5(4) . . ?
N15 C34 H34 118.2 . . ?
C36 C34 H34 118.2 . . ?
N11 C23 C25 123.1(5) . . ?
N11 C23 H23 118.4 . . ?
C25 C23 H23 118.4 . . ?
C38 C40 H40 121.3 . . ?
C38 C40 C42 117.3(5) . . ?
C42 C40 H40 121.3 . . ?
N18 C41 H41 117.7 . . ?
N18 C41 C39 124.6(6) . . ?
C39 C41 H41 117.7 . . ?
N14 C32 C30 123.4(5) . . ?
N14 C32 H32 118.3 . . ?
C30 C32 H32 118.3 . . ?
N11 C24 H24 118.1 . . ?
N11 C24 C26 123.7(4) . . ?
C26 C24 H24 118.1 . . ?
N14 C31 C29 122.9(4) . . ?
N14 C31 H31 118.6 . . ?
C29 C31 H31 118.6 . . ?
C38 C39 H39 121.3 . . ?
C41 C39 C38 117.4(6) . . ?
C41 C39 H39 121.3 . . ?
N5 C11 H11 125.7 . . ?
N5 C11 C10 108.5(4) . . ?
C10 C11 H11 125.7 . . ?
C9 C10 H10A 127.8 . . ?
C11 C10 C9 104.4(4) . . ?
C11 C10 H10A 127.8 . . ?
C27 C26 H26 121.0 . . ?
C24 C26 C27 117.9(5) . . ?
C24 C26 H26 121.0 . . ?
N18 C42 C40 122.8(6) . . ?
N18 C42 H42 118.6 . . ?
C40 C42 H42 118.6 . . ?
F8 B2 F7 114.2(3) . . ?
F8 B2 F6 103.1(4) . . ?
F5 B2 F8 112.4(3) . . ?
F5 B2 F7 111.3(4) . . ?
F5 B2 F6 103.4(6) . . ?
F6 B2 F7 111.6(3) . . ?
F4 B1 F1 110.1(4) . . ?
F4 B1 F3 109.7(4) . . ?
F4 B1 F2 108.3(5) . . ?
F3 B1 F1 111.2(5) . . ?
F3 B1 F2 108.2(5) . . ?
F2 B1 F1 109.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 C15 C14 1.9(4) . . . . ?
Fe1 N8 C15 C16 -178.0(3) . . . . ?
Fe1 N8 C19 C20 -1.9(4) . . . . ?
Fe1 N8 C19 C18 177.4(3) . . . . ?
Fe1 N7 N6 C12 179.2(3) . . . . ?
Fe1 N7 C14 C15 0.7(4) . . . . ?
Fe1 N7 C14 C13 -179.2(3) . . . . ?
Fe1 N3 C8 C9 1.7(4) . . . . ?
Fe1 N3 C8 C7 178.3(3) . . . . ?
Fe1 N3 C4 C3 4.3(4) . . . . ?
Fe1 N3 C4 C5 -175.7(3) . . . . ?
Fe1 N9 N10 C22 -174.9(3) . . . . ?
Fe1 N9 C20 C19 -4.8(4) . . . . ?
Fe1 N9 C20 C21 175.6(2) . . . . ?
Fe1 N2 N1 C1 -170.1(3) . . . . ?
Fe1 N2 C3 C4 -7.7(4) . . . . ?
Fe1 N2 C3 C2 172.2(3) . . . . ?
Fe1 N4 N5 C11 172.8(3) . . . . ?
Fe1 N4 C9 C8 0.6(4) . . . . ?
Fe1 N4 C9 C10 -174.9(3) . . . . ?
N8 C15 C14 N7 -1.6(4) . . . . ?
N8 C15 C14 C13 178.2(4) . . . . ?
N8 C15 C16 C17 0.7(5) . . . . ?
N8 C19 C20 N9 4.3(4) . . . . ?
N8 C19 C20 C21 -176.2(4) . . . . ?
N8 C19 C18 C17 0.5(5) . . . . ?
N7 N6 C12 C13 -0.7(5) . . . . ?
N7 C14 C13 C12 -0.2(5) . . . . ?
N3 C8 C9 N4 -1.4(5) . . . . ?
N3 C8 C9 C10 172.8(4) . . . . ?
N3 C8 C7 C6 -3.1(5) . . . . ?
N3 C4 C5 C6 -2.0(5) . . . . ?
N9 N10 C22 C21 0.0(5) . . . . ?
N9 C20 C21 C22 1.1(5) . . . . ?
N2 N1 C1 C2 0.5(5) . . . . ?
N2 C3 C4 N3 2.5(4) . . . . ?
N2 C3 C4 C5 -177.6(3) . . . . ?
N2 C3 C2 C1 0.8(5) . . . . ?
N6 N7 C14 C15 179.6(3) . . . . ?
N6 N7 C14 C13 -0.3(4) . . . . ?
N6 C12 C13 C14 0.6(5) . . . . ?
N4 N5 C11 C10 -0.1(5) . . . . ?
N4 C9 C10 C11 0.6(5) . . . . ?
N1 N2 C3 C4 179.6(3) . . . . ?
N1 N2 C3 C2 -0.5(4) . . . . ?
N10 N9 C20 C19 178.6(3) . . . . ?
N10 N9 C20 C21 -1.0(4) . . . . ?
N10 C22 C21 C20 -0.7(5) . . . . ?
C15 N8 C19 C20 -179.2(3) . . . . ?
C15 N8 C19 C18 0.1(5) . . . . ?
C15 C14 C13 C12 180.0(4) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C19 N8 C15 C14 179.2(3) . . . . ?
C19 N8 C15 C16 -0.7(5) . . . . ?
C19 C20 C21 C22 -178.5(4) . . . . ?
C19 C18 C17 C16 -0.5(6) . . . . ?
N5 N4 C9 C8 174.9(3) . . . . ?
N5 N4 C9 C10 -0.7(4) . . . . ?
N5 C11 C10 C9 -0.3(5) . . . . ?
C20 N9 N10 C22 0.6(4) . . . . ?
C20 C19 C18 C17 179.7(4) . . . . ?
C14 N7 N6 C12 0.6(4) . . . . ?
C14 C15 C16 C17 -179.2(3) . . . . ?
N16 N17 C38 C40 24.5(6) . . . . ?
N16 N17 C38 C39 -156.2(4) . . . . ?
N16 C37 C35 C33 179.6(4) . . . . ?
N16 C37 C36 C34 -177.9(4) . . . . ?
N12 N13 C28 C29 -29.7(5) . . . . ?
N12 N13 C28 C30 151.9(3) . . . . ?
N12 C27 C25 C23 -180.0(4) . . . . ?
N12 C27 C26 C24 179.9(5) . . . . ?
N15 C33 C35 C37 -0.5(6) . . . . ?
N13 N12 C27 C25 -165.6(4) . . . . ?
N13 N12 C27 C26 17.0(6) . . . . ?
N13 C28 C29 C31 -179.7(3) . . . . ?
N13 C28 C30 C32 -178.2(3) . . . . ?
C3 N2 N1 C1 0.0(5) . . . . ?
C3 C4 C5 C6 178.1(3) . . . . ?
C3 C2 C1 N1 -0.8(5) . . . . ?
C8 N3 C4 C3 179.2(3) . . . . ?
C8 N3 C4 C5 -0.7(5) . . . . ?
C8 C9 C10 C11 -173.8(4) . . . . ?
C8 C7 C6 C5 0.2(6) . . . . ?
N11 C24 C26 C27 -1.3(9) . . . . ?
C4 N3 C8 C9 -173.3(3) . . . . ?
C4 N3 C8 C7 3.3(5) . . . . ?
C4 C3 C2 C1 -179.3(4) . . . . ?
C4 C5 C6 C7 2.2(6) . . . . ?
C16 C15 C14 N7 178.3(3) . . . . ?
C16 C15 C14 C13 -1.9(7) . . . . ?
N17 N16 C37 C35 -32.7(5) . . . . ?
N17 N16 C37 C36 148.9(4) . . . . ?
N17 C38 C40 C42 -178.2(4) . . . . ?
N17 C38 C39 C41 178.3(4) . . . . ?
C18 C19 C20 N9 -174.9(3) . . . . ?
C18 C19 C20 C21 4.6(7) . . . . ?
C37 N16 N17 C38 -178.7(3) . . . . ?
C37 C36 C34 N15 -2.8(6) . . . . ?
C9 N4 N5 C11 0.5(4) . . . . ?
C9 C8 C7 C6 173.0(4) . . . . ?
N18 C41 C39 C38 -0.3(8) . . . . ?
C28 C29 C31 N14 -1.8(6) . . . . ?
C28 C30 C32 N14 -2.6(6) . . . . ?
C27 N12 N13 C28 -179.4(3) . . . . ?
C27 C25 C23 N11 1.3(6) . . . . ?
C7 C8 C9 N4 -177.8(3) . . . . ?
C7 C8 C9 C10 -3.6(7) . . . . ?
C33 N15 C34 C36 0.4(6) . . . . ?
C29 C28 C30 C32 3.3(6) . . . . ?
C35 C37 C36 C34 3.6(6) . . . . ?
C36 C37 C35 C33 -2.0(6) . . . . ?
C2 C3 C4 N3 -177.3(4) . . . . ?
C2 C3 C4 C5 2.6(7) . . . . ?
C25 C27 C26 C24 2.4(8) . . . . ?
C38 C40 C42 N18 -0.1(8) . . . . ?
C30 C28 C29 C31 -1.3(6) . . . . ?
C34 N15 C33 C35 1.3(6) . . . . ?
C23 N11 C24 C26 0.1(8) . . . . ?
C40 C38 C39 C41 -2.5(7) . . . . ?
C41 N18 C42 C40 -2.5(8) . . . . ?
C32 N14 C31 C29 2.6(6) . . . . ?
C24 N11 C23 C25 -0.1(7) . . . . ?
C31 N14 C32 C30 -0.3(6) . . . . ?
C39 C38 C40 C42 2.6(7) . . . . ?
C26 C27 C25 C23 -2.4(6) . . . . ?
C42 N18 C41 C39 2.8(8) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.864
# start Validation Reply Form
_vrf_PLAT094_ltb-115-002y_160_red_ref 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.27 Report
RESPONSE: This peak is a result of minor non-merohedral twinning as
evidenced by a slight splitting of the diffraction peaks. The residual Q peak is
not in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
####################################################################### 
# 
# 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_ltb-07-006-full-redprac-refprac
_database_code_depnum_ccdc_archive 'CCDC 2102720'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C11 H9 Fe0.5 N5), 2(B F4), C2 H6 O'
_chemical_formula_sum            'C24 H24 B2 F8 Fe N10 O'
_chemical_formula_weight         698.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C26 H24 N10 B2 F8 O'
_chemical_oxdiff_usercomment     'EtOH/Tol vap diffl 150 K'
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                   20.4712(2)
_cell_length_b                   17.30860(10)
_cell_length_c                   18.6657(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.2860(10)
_cell_angle_gamma                90
_cell_volume                     6075.04(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10481
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.8190
_cell_measurement_theta_min      3.7010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.777
_exptl_absorpt_correction_T_max  0.53621
_exptl_absorpt_correction_T_min  0.49768
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -11 0.1124
2 11 -4 0.0725
12 -1 -1 0.0745
-4 -11 3 0.0704
0 11 0 0.0796
11 -4 -10 0.1164
-11 0 10 0.1172
5 10 -6 0.0818
5 7 -10 0.0975
-5 -2 12 0.1094
3 9 5 0.1105
4 1 9 0.1082
10 -1 3 0.0812
4 11 -3 0.0758
-11 0 -3 0.0813
12 -1 -1 0.0742
-12 1 1 0.0764
13 -1 -4 0.0890
-2 11 -1 0.0799
-13 -2 5 0.0956
2 -11 -2 0.1007
8 2 -11 0.1113
4 -3 -12 0.1236

_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.146
_exptl_crystal_size_rad          0.099
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0595 0.4801 -11.4699 -0.9562 -0.1782 0.2320
1.5368 10.6777 -3.7796 -0.0827 -0.1770 0.9807
12.4467 -0.7857 -0.6836 0.1289 0.9831 0.1301
-3.5031 -10.6770 3.1231 -0.0057 0.0074 -1.0000
0.1394 11.2369 -0.0039 0.2295 -0.2156 0.9491
10.5068 -3.5037 -9.6422 -0.7258 0.6878 0.0093
-11.0817 -0.1344 10.1277 0.6844 -0.6492 -0.3320
5.3216 9.5547 -5.7235 -0.2102 0.1015 0.9724
5.4324 6.5529 -9.7748 -0.6165 0.0817 0.7831
-5.2935 -1.7804 11.9658 0.9032 -0.1188 -0.4124
2.5141 9.2215 5.0972 0.6648 0.1246 0.7366
3.6939 0.9297 9.3232 0.8784 0.4778 -0.0094
10.1671 -1.2957 3.3821 0.4299 0.9028 -0.0092
3.7127 10.6290 -3.1828 0.0031 0.0088 1.0000
-10.6205 -0.3717 -2.8464 -0.4251 -0.8932 -0.1463
12.3201 -1.3751 -0.5149 0.1294 0.9887 0.0759
-12.4286 0.8884 0.6577 -0.1288 -0.9843 -0.1208
13.2103 -1.0753 -4.3680 -0.1803 0.9682 0.1735
-2.4319 10.8537 -1.1637 0.0803 -0.4363 0.8962
-13.1212 -1.7314 4.8556 0.1667 -0.8939 -0.4162
2.1521 -11.0123 -2.0592 -0.3644 0.3465 -0.8644
8.4953 1.7020 -11.4522 -0.8084 0.3843 0.4457
4.1369 -2.9573 -11.6560 -0.9915 0.1298 -0.0089

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.970
_diffrn_reflns_theta_min         3.471
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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    -92.00  -2.00   1.00    3.00    --  -42.16 125.00 150.00   90
  2  ω   -115.00 -14.00   1.00    3.00    --  -42.16 -57.00 150.00  101
  3  ω   -116.00 -18.00   1.00    3.00    --  -42.16 -38.00-120.00   98
  4  ω     21.00 109.00   1.00   12.00    --  103.72 -94.00 -30.00   88
  5  ω     78.00 177.00   1.00   12.00    --  103.72  45.00-150.00   99
  6  ω     28.00 136.00   1.00   12.00    --  103.72 -77.00 120.00  108
  7  ω     31.00 130.00   1.00   12.00    --  103.72 -45.00  90.00   99
  8  ω     75.00 178.00   1.00   12.00    --  103.72  30.00 -90.00  103
  9  ω     31.00 133.00   1.00   12.00    --  103.72 -61.00-120.00  102
 10  ω   -115.00 -76.00   1.00    3.00    --  -42.16 -57.00  30.00   39
;
_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      0.0163434000
_diffrn_orient_matrix_UB_12      0.0202499000
_diffrn_orient_matrix_UB_13      0.0857264000
_diffrn_orient_matrix_UB_21      0.0789189000
_diffrn_orient_matrix_UB_22      -0.0201570000
_diffrn_orient_matrix_UB_23      0.0219858000
_diffrn_orient_matrix_UB_31      0.0149286000
_diffrn_orient_matrix_UB_32      0.0842750000
_diffrn_orient_matrix_UB_33      -0.0153231000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5544
_reflns_number_total             5876
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5876
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.088
_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)+(0.0477P)²+4.9266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F8A-F6A \\sim F5B-F8B
 with sigma of 0.04
 F7A-B2A \\sim F7B-B2B
 with sigma of 0.02
 F8A-B2A \\sim F5B-B2B
 with sigma of 0.02
 B2A-F5A \\sim B2B-F6B
 with sigma of 0.02
 B2A-F6A \\sim B2B-F8B
 with sigma of 0.02
 F8A-F5A \\sim F5B-F6B
 with sigma of 0.04
 F5A-F6A \\sim F6B-F8B
 with sigma of 0.04
 F7A-F8A \\sim F7B-F5B
 with sigma of 0.04
 F7A-F5A \\sim F7B-F6B
 with sigma of 0.04
 F7A-F6A \\sim F7B-F8B
 with sigma of 0.04
 B2B-F7B \\sim B2B-F5B \\sim B2B-F6B \\sim B2B-F8B
 with sigma of 0.02
 F7A-F8A \\sim F7A-F5A \\sim F7A-F6A \\sim F8A-F5A \\sim F8A-F6A \\sim F5A-F6A
 with sigma of 0.04
 B2A-F7A \\sim B2A-F8A \\sim B2A-F5A \\sim B2A-F6A
 with sigma of 0.02
 F7B-F5B \\sim F7B-F8B \\sim F5B-F8B \\sim F6B-F8B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 B2B, F7B, F5B, F6B, F8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B2A, F7A, F8A, F5A, F6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(B2B)=Sof(F7B)=Sof(F5B)=Sof(F6B)=Sof(F8B)=1-FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(B2A)=Sof(F5A)=Sof(F6A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
5.b Aromatic/amide H refined with riding coordinates:
 N10(H10), N5(H5), N6(H6), N1(H1), C21(H21), C22(H22), C18(H18), C12(H12),
 C16(H16), C2(H2), C10(H10A), C13(H13), C1(H1A), C11(H11), C5(H5A), C7(H7),
 C17(H17), C6(H6A)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1B)
;
_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
Fe2 Fe 0.5000 0.26540(2) 0.7500 0.02038(9) Uani 1 2 d S T P . .
Fe1 Fe 0.0000 0.26090(2) 0.7500 0.02055(9) Uani 1 2 d S T P . .
F2 F 0.34302(5) 0.11309(6) 1.02736(6) 0.0389(2) Uani 1 1 d . . . . .
F1 F 0.38630(6) 0.00519(7) 0.99295(7) 0.0453(3) Uani 1 1 d . . . . .
F3 F 0.28711(7) 0.06294(7) 0.90579(6) 0.0514(3) Uani 1 1 d . . . . .
F4 F 0.28255(6) -0.00096(7) 1.00920(7) 0.0464(3) Uani 1 1 d . . . . .
O1 O 0.62086(7) 0.15398(8) 0.98159(7) 0.0390(3) Uani 1 1 d . . . . .
H1B H 0.6240 0.1090 0.9963 0.058 Uiso 1 1 calc R U . . .
N9 N 0.56965(7) 0.34446(7) 0.80756(7) 0.0236(3) Uani 1 1 d . . . . .
N3 N 0.11287(7) 0.27549(8) 0.80067(7) 0.0244(3) Uani 1 1 d . . . . .
N8 N 0.49029(7) 0.26358(7) 0.84820(7) 0.0235(3) Uani 1 1 d . . . . .
N4 N 0.02407(7) 0.35258(8) 0.68249(7) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.04103(7) 0.17294(8) 0.83998(7) 0.0263(3) Uani 1 1 d . . . . .
N7 N 0.42421(7) 0.18787(8) 0.72814(7) 0.0272(3) Uani 1 1 d . . . . .
N10 N 0.61422(7) 0.39382(8) 0.79434(8) 0.0272(3) Uani 1 1 d . . . . .
H10 H 0.6180 0.3988 0.7503 0.033 Uiso 1 1 calc R U . . .
N5 N -0.01098(7) 0.40289(8) 0.62520(8) 0.0301(3) Uani 1 1 d . . . . .
H5 H -0.0561 0.4017 0.5982 0.036 Uiso 1 1 calc R U . . .
N6 N 0.38141(8) 0.14620(8) 0.66689(8) 0.0324(3) Uani 1 1 d . . . . .
H6 H 0.3851 0.1440 0.6226 0.039 Uiso 1 1 calc R U . . .
N1 N 0.01554(8) 0.11617(8) 0.87137(8) 0.0320(3) Uani 1 1 d . . . . .
H1 H -0.0285 0.1031 0.8546 0.038 Uiso 1 1 calc R U . . .
C15 C 0.44183(8) 0.21599(9) 0.85776(9) 0.0271(3) Uani 1 1 d . . . . .
C14 C 0.40138(8) 0.17482(9) 0.78561(9) 0.0282(3) Uani 1 1 d . . . . .
C20 C 0.57993(8) 0.35492(9) 0.88286(9) 0.0250(3) Uani 1 1 d . . . . .
C19 C 0.53318(8) 0.30815(9) 0.90761(9) 0.0250(3) Uani 1 1 d . . . . .
C4 C 0.15323(9) 0.23045(10) 0.86051(9) 0.0278(3) Uani 1 1 d . . . . .
C3 C 0.11152(8) 0.17369(10) 0.88240(9) 0.0282(3) Uani 1 1 d . . . . .
C8 C 0.14327(8) 0.33151(10) 0.77444(9) 0.0276(3) Uani 1 1 d . . . . .
C21 C 0.63228(9) 0.41076(10) 0.91739(10) 0.0310(3) Uani 1 1 d . . . . .
H21 H 0.6497 0.4280 0.9687 0.037 Uiso 1 1 calc R U . . .
C9 C 0.09238(8) 0.37527(9) 0.70940(9) 0.0273(3) Uani 1 1 d . . . . .
C22 C 0.65238(9) 0.43458(10) 0.85892(10) 0.0332(4) Uani 1 1 d . . . . .
H22 H 0.6862 0.4721 0.8631 0.040 Uiso 1 1 calc R U . . .
C18 C 0.52903(10) 0.30618(10) 0.97988(9) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.5582 0.3374 1.0205 0.038 Uiso 1 1 calc R U . . .
C12 C 0.33196(10) 0.10823(11) 0.68403(11) 0.0400(4) Uani 1 1 d . . . . .
H12 H 0.2966 0.0762 0.6504 0.048 Uiso 1 1 calc R U . . .
C16 C 0.43607(10) 0.21086(10) 0.92902(10) 0.0332(4) Uani 1 1 d . . . . .
H16 H 0.4033 0.1775 0.9358 0.040 Uiso 1 1 calc R U . . .
C2 C 0.13043(10) 0.11763(11) 0.94143(11) 0.0377(4) Uani 1 1 d . . . . .
H2 H 0.1756 0.1067 0.9786 0.045 Uiso 1 1 calc R U . . .
C10 C 0.10042(10) 0.43947(11) 0.66824(11) 0.0375(4) Uani 1 1 d . . . . .
H10A H 0.1422 0.4656 0.6753 0.045 Uiso 1 1 calc R U . . .
C13 C 0.34272(10) 0.12495(11) 0.75966(11) 0.0371(4) Uani 1 1 d . . . . .
H13 H 0.3168 0.1071 0.7875 0.045 Uiso 1 1 calc R U . . .
C1 C 0.06758(11) 0.08269(11) 0.93208(11) 0.0394(4) Uani 1 1 d . . . . .
H1A H 0.0619 0.0427 0.9625 0.047 Uiso 1 1 calc R U . . .
C11 C 0.03324(10) 0.45525(11) 0.61529(11) 0.0388(4) Uani 1 1 d . . . . .
H11 H 0.0204 0.4951 0.5789 0.047 Uiso 1 1 calc R U . . .
C5 C 0.22647(9) 0.23960(11) 0.89571(10) 0.0368(4) Uani 1 1 d . . . . .
H5A H 0.2540 0.2075 0.9364 0.044 Uiso 1 1 calc R U . . .
C7 C 0.21607(9) 0.34456(11) 0.80791(10) 0.0371(4) Uani 1 1 d . . . . .
H7 H 0.2364 0.3839 0.7897 0.045 Uiso 1 1 calc R U . . .
C17 C 0.48018(11) 0.25650(10) 0.99010(10) 0.0357(4) Uani 1 1 d . . . . .
H17 H 0.4770 0.2538 1.0384 0.043 Uiso 1 1 calc R U . . .
C6 C 0.25760(9) 0.29772(13) 0.86887(11) 0.0410(4) Uani 1 1 d . . . . .
H6A H 0.3065 0.3052 0.8919 0.049 Uiso 1 1 calc R U . . .
C24 C 0.68699(11) 0.19257(13) 1.02230(12) 0.0458(5) Uani 1 1 d . . . . .
H24A H 0.6854 0.2429 0.9988 0.055 Uiso 1 1 calc R U . . .
H24B H 0.7248 0.1631 1.0163 0.055 Uiso 1 1 calc R U . . .
B1 B 0.32357(10) 0.04469(11) 0.98328(11) 0.0303(4) Uani 1 1 d . . . . .
C23 C 0.70393(14) 0.20290(17) 1.10723(14) 0.0655(7) Uani 1 1 d . . . . .
H23A H 0.6656 0.2298 1.1137 0.098 Uiso 1 1 calc R U . . .
H23B H 0.7469 0.2324 1.1306 0.098 Uiso 1 1 calc R U . . .
H23C H 0.7102 0.1532 1.1319 0.098 Uiso 1 1 calc R U . . .
F7A F 0.29418(14) 0.49600(15) 0.77707(14) 0.0543(8) Uani 0.516(4) 1 d D U P A 1
F8A F 0.3304(2) 0.5130(3) 0.90384(16) 0.0896(16) Uani 0.516(4) 1 d D U P A 1
B2A B 0.3519(4) 0.5120(4) 0.8446(4) 0.0418(17) Uani 0.516(4) 1 d D U P A 1
F5A F 0.4028(2) 0.4572(3) 0.8559(2) 0.0774(13) Uani 0.516(4) 1 d D U P A 1
F6A F 0.37421(18) 0.5851(2) 0.8355(3) 0.0955(14) Uani 0.516(4) 1 d D U P A 1
B2B B 0.3679(5) 0.5027(5) 0.8569(5) 0.056(2) Uani 0.484(4) 1 d D U P A 2
F7B F 0.3016(4) 0.5115(3) 0.8553(7) 0.170(4) Uani 0.484(4) 1 d D U P A 2
F5B F 0.37542(18) 0.42435(17) 0.8467(2) 0.0438(8) Uani 0.484(4) 1 d D U P A 2
F6B F 0.38048(15) 0.54719(19) 0.80035(16) 0.0523(8) Uani 0.484(4) 1 d D U P A 2
F8B F 0.4171(3) 0.5259(2) 0.9264(2) 0.123(2) Uani 0.484(4) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N9 1.9619(13) . ?
Fe2 N9 1.9618(13) 2_656 ?
Fe2 N8 1.9205(13) 2_656 ?
Fe2 N8 1.9205(13) . ?
Fe2 N7 1.9683(14) 2_656 ?
Fe2 N7 1.9682(14) . ?
Fe1 N3 2.1375(13) 2_556 ?
Fe1 N3 2.1376(13) . ?
Fe1 N4 2.2000(13) 2_556 ?
Fe1 N4 2.2000(13) . ?
Fe1 N2 2.1746(13) 2_556 ?
Fe1 N2 2.1746(13) . ?
F2 B1 1.407(2) . ?
F1 B1 1.402(2) . ?
F3 B1 1.377(2) . ?
F4 B1 1.373(2) . ?
O1 H1B 0.8200 . ?
O1 C24 1.429(2) . ?
N9 N10 1.3421(18) . ?
N9 C20 1.3485(19) . ?
N3 C4 1.345(2) . ?
N3 C8 1.345(2) . ?
N8 C15 1.355(2) . ?
N8 C19 1.351(2) . ?
N4 N5 1.3454(18) . ?
N4 C9 1.344(2) . ?
N2 N1 1.3502(19) . ?
N2 C3 1.344(2) . ?
N7 N6 1.3426(19) . ?
N7 C14 1.348(2) . ?
N10 H10 0.8600 . ?
N10 C22 1.348(2) . ?
N5 H5 0.8600 . ?
N5 C11 1.344(2) . ?
N6 H6 0.8600 . ?
N6 C12 1.347(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.342(2) . ?
C15 C14 1.458(2) . ?
C15 C16 1.384(2) . ?
C14 C13 1.401(2) . ?
C20 C19 1.461(2) . ?
C20 C21 1.397(2) . ?
C19 C18 1.385(2) . ?
C4 C3 1.462(2) . ?
C4 C5 1.388(2) . ?
C3 C2 1.403(2) . ?
C8 C9 1.460(2) . ?
C8 C7 1.388(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(2) . ?
C9 C10 1.397(2) . ?
C22 H22 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.388(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.369(3) . ?
C10 H10A 0.9300 . ?
C10 C11 1.367(3) . ?
C13 H13 0.9300 . ?
C1 H1A 0.9300 . ?
C11 H11 0.9300 . ?
C5 H5A 0.9300 . ?
C5 C6 1.386(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.382(3) . ?
C17 H17 0.9300 . ?
C6 H6A 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.494(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
F7A B2A 1.373(7) . ?
F8A B2A 1.342(8) . ?
B2A F5A 1.363(8) . ?
B2A F6A 1.376(8) . ?
B2B F7B 1.354(9) . ?
B2B F5B 1.387(9) . ?
B2B F6B 1.411(8) . ?
B2B F8B 1.351(9) . ?

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
N9 Fe2 N9 91.54(8) 2_656 . ?
N9 Fe2 N7 91.11(5) 2_656 . ?
N9 Fe2 N7 158.72(5) 2_656 2_656 ?
N9 Fe2 N7 158.72(5) . . ?
N9 Fe2 N7 91.11(5) . 2_656 ?
N8 Fe2 N9 79.38(5) . . ?
N8 Fe2 N9 101.95(5) . 2_656 ?
N8 Fe2 N9 101.95(5) 2_656 . ?
N8 Fe2 N9 79.38(5) 2_656 2_656 ?
N8 Fe2 N8 178.13(8) 2_656 . ?
N8 Fe2 N7 79.41(5) 2_656 2_656 ?
N8 Fe2 N7 99.29(5) 2_656 . ?
N8 Fe2 N7 99.29(5) . 2_656 ?
N8 Fe2 N7 79.41(5) . . ?
N7 Fe2 N7 94.03(8) . 2_656 ?
N3 Fe1 N3 166.43(7) 2_556 . ?
N3 Fe1 N4 96.26(5) . 2_556 ?
N3 Fe1 N4 73.77(5) 2_556 2_556 ?
N3 Fe1 N4 96.26(5) 2_556 . ?
N3 Fe1 N4 73.77(5) . . ?
N3 Fe1 N2 73.81(5) 2_556 2_556 ?
N3 Fe1 N2 73.81(5) . . ?
N3 Fe1 N2 116.38(5) . 2_556 ?
N3 Fe1 N2 116.38(5) 2_556 . ?
N4 Fe1 N4 87.68(7) . 2_556 ?
N2 Fe1 N4 147.33(5) . . ?
N2 Fe1 N4 99.68(5) 2_556 . ?
N2 Fe1 N4 99.68(5) . 2_556 ?
N2 Fe1 N4 147.33(5) 2_556 2_556 ?
N2 Fe1 N2 91.13(7) 2_556 . ?
C24 O1 H1B 109.5 . . ?
N10 N9 Fe2 137.99(10) . . ?
N10 N9 C20 105.60(12) . . ?
C20 N9 Fe2 116.40(10) . . ?
C4 N3 Fe1 120.05(11) . . ?
C4 N3 C8 119.97(13) . . ?
C8 N3 Fe1 119.94(10) . . ?
C15 N8 Fe2 119.55(11) . . ?
C19 N8 Fe2 119.68(11) . . ?
C19 N8 C15 120.74(13) . . ?
N5 N4 Fe1 138.79(10) . . ?
C9 N4 Fe1 115.61(10) . . ?
C9 N4 N5 104.90(13) . . ?
N1 N2 Fe1 138.35(11) . . ?
C3 N2 Fe1 116.43(10) . . ?
C3 N2 N1 105.10(13) . . ?
N6 N7 Fe2 137.59(11) . . ?
N6 N7 C14 105.83(13) . . ?
C14 N7 Fe2 116.24(11) . . ?
N9 N10 H10 124.3 . . ?
N9 N10 C22 111.37(13) . . ?
C22 N10 H10 124.3 . . ?
N4 N5 H5 124.2 . . ?
C11 N5 N4 111.66(13) . . ?
C11 N5 H5 124.2 . . ?
N7 N6 H6 124.5 . . ?
N7 N6 C12 111.01(14) . . ?
C12 N6 H6 124.5 . . ?
N2 N1 H1 124.2 . . ?
C1 N1 N2 111.52(15) . . ?
C1 N1 H1 124.2 . . ?
N8 C15 C14 110.71(13) . . ?
N8 C15 C16 120.71(15) . . ?
C16 C15 C14 128.57(15) . . ?
N7 C14 C15 113.85(14) . . ?
N7 C14 C13 110.34(15) . . ?
C13 C14 C15 135.80(15) . . ?
N9 C20 C19 113.79(13) . . ?
N9 C20 C21 110.42(14) . . ?
C21 C20 C19 135.75(14) . . ?
N8 C19 C20 110.56(13) . . ?
N8 C19 C18 121.00(15) . . ?
C18 C19 C20 128.44(15) . . ?
N3 C4 C3 112.75(14) . . ?
N3 C4 C5 121.40(16) . . ?
C5 C4 C3 125.84(15) . . ?
N2 C3 C4 116.85(14) . . ?
N2 C3 C2 110.77(15) . . ?
C2 C3 C4 132.38(16) . . ?
N3 C8 C9 113.32(13) . . ?
N3 C8 C7 121.51(15) . . ?
C7 C8 C9 125.17(15) . . ?
C20 C21 H21 127.5 . . ?
C22 C21 C20 104.90(14) . . ?
C22 C21 H21 127.5 . . ?
N4 C9 C8 117.01(14) . . ?
N4 C9 C10 110.99(14) . . ?
C10 C9 C8 132.00(15) . . ?
N10 C22 C21 107.69(15) . . ?
N10 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
C19 C18 H18 120.9 . . ?
C19 C18 C17 118.29(16) . . ?
C17 C18 H18 120.9 . . ?
N6 C12 H12 125.9 . . ?
N6 C12 C13 108.16(16) . . ?
C13 C12 H12 125.9 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.57(16) . . ?
C17 C16 H16 120.7 . . ?
C3 C2 H2 127.7 . . ?
C1 C2 C3 104.59(16) . . ?
C1 C2 H2 127.7 . . ?
C9 C10 H10A 127.7 . . ?
C11 C10 C9 104.65(15) . . ?
C11 C10 H10A 127.7 . . ?
C14 C13 H13 127.7 . . ?
C12 C13 C14 104.65(16) . . ?
C12 C13 H13 127.7 . . ?
N1 C1 C2 108.02(15) . . ?
N1 C1 H1A 126.0 . . ?
C2 C1 H1A 126.0 . . ?
N5 C11 C10 107.79(15) . . ?
N5 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 C4 118.48(16) . . ?
C6 C5 H5A 120.8 . . ?
C8 C7 H7 120.8 . . ?
C6 C7 C8 118.48(17) . . ?
C6 C7 H7 120.8 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.66(15) . . ?
C16 C17 H17 119.7 . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 C5 120.14(16) . . ?
C7 C6 H6A 119.9 . . ?
O1 C24 H24A 108.9 . . ?
O1 C24 H24B 108.9 . . ?
O1 C24 C23 113.20(18) . . ?
H24A C24 H24B 107.8 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
F1 B1 F2 107.58(14) . . ?
F3 B1 F2 109.39(15) . . ?
F3 B1 F1 109.61(15) . . ?
F4 B1 F2 110.46(15) . . ?
F4 B1 F1 109.31(15) . . ?
F4 B1 F3 110.44(14) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F7A B2A F6A 106.2(6) . . ?
F8A B2A F7A 108.4(6) . . ?
F8A B2A F5A 111.1(6) . . ?
F8A B2A F6A 108.8(6) . . ?
F5A B2A F7A 109.2(5) . . ?
F5A B2A F6A 112.9(6) . . ?
F7B B2B F5B 105.8(6) . . ?
F7B B2B F6B 113.5(8) . . ?
F5B B2B F6B 111.5(6) . . ?
F8B B2B F7B 110.4(8) . . ?
F8B B2B F5B 110.0(7) . . ?
F8B B2B F6B 105.6(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N9 N10 C22 -178.14(13) . . . . ?
Fe2 N9 C20 C19 -3.81(17) . . . . ?
Fe2 N9 C20 C21 178.04(11) . . . . ?
Fe2 N8 C15 C14 -2.62(17) . . . . ?
Fe2 N8 C15 C16 176.92(12) . . . . ?
Fe2 N8 C19 C20 2.62(17) . . . . ?
Fe2 N8 C19 C18 -177.87(12) . . . . ?
Fe2 N7 N6 C12 -171.93(14) . . . . ?
Fe2 N7 C14 C15 -5.30(18) . . . . ?
Fe2 N7 C14 C13 173.72(12) . . . . ?
Fe1 N3 C4 C3 1.19(18) . . . . ?
Fe1 N3 C4 C5 -178.62(13) . . . . ?
Fe1 N3 C8 C9 -2.24(18) . . . . ?
Fe1 N3 C8 C7 177.52(13) . . . . ?
Fe1 N4 N5 C11 169.92(13) . . . . ?
Fe1 N4 C9 C8 6.21(18) . . . . ?
Fe1 N4 C9 C10 -172.96(12) . . . . ?
Fe1 N2 N1 C1 -174.92(13) . . . . ?
Fe1 N2 C3 C4 -3.43(18) . . . . ?
Fe1 N2 C3 C2 176.14(11) . . . . ?
N9 N10 C22 C21 0.28(19) . . . . ?
N9 C20 C19 N8 0.85(18) . . . . ?
N9 C20 C19 C18 -178.62(15) . . . . ?
N9 C20 C21 C22 0.98(19) . . . . ?
N3 C4 C3 N2 1.5(2) . . . . ?
N3 C4 C3 C2 -177.94(18) . . . . ?
N3 C4 C5 C6 1.3(3) . . . . ?
N3 C8 C9 N4 -2.8(2) . . . . ?
N3 C8 C9 C10 176.19(18) . . . . ?
N3 C8 C7 C6 0.9(3) . . . . ?
N8 C15 C14 N7 5.00(19) . . . . ?
N8 C15 C14 C13 -173.67(19) . . . . ?
N8 C15 C16 C17 1.1(2) . . . . ?
N8 C19 C18 C17 0.8(2) . . . . ?
N4 N5 C11 C10 -0.2(2) . . . . ?
N4 C9 C10 C11 0.6(2) . . . . ?
N2 N1 C1 C2 -0.6(2) . . . . ?
N2 C3 C2 C1 0.3(2) . . . . ?
N7 N6 C12 C13 -0.4(2) . . . . ?
N7 C14 C13 C12 0.5(2) . . . . ?
N10 N9 C20 C19 177.33(12) . . . . ?
N10 N9 C20 C21 -0.82(17) . . . . ?
N5 N4 C9 C8 178.44(14) . . . . ?
N5 N4 C9 C10 -0.73(19) . . . . ?
N6 N7 C14 C15 -179.80(13) . . . . ?
N6 N7 C14 C13 -0.78(18) . . . . ?
N6 C12 C13 C14 -0.1(2) . . . . ?
N1 N2 C3 C4 179.75(14) . . . . ?
N1 N2 C3 C2 -0.68(18) . . . . ?
C15 N8 C19 C20 -179.25(13) . . . . ?
C15 N8 C19 C18 0.3(2) . . . . ?
C15 C14 C13 C12 179.24(19) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C14 N7 N6 C12 0.75(19) . . . . ?
C14 C15 C16 C17 -179.46(16) . . . . ?
C20 N9 N10 C22 0.33(17) . . . . ?
C20 C19 C18 C17 -179.81(16) . . . . ?
C20 C21 C22 N10 -0.75(19) . . . . ?
C19 N8 C15 C14 179.24(13) . . . . ?
C19 N8 C15 C16 -1.2(2) . . . . ?
C19 C20 C21 C22 -176.59(17) . . . . ?
C19 C18 C17 C16 -0.9(3) . . . . ?
C4 N3 C8 C9 -179.96(14) . . . . ?
C4 N3 C8 C7 -0.2(2) . . . . ?
C4 C3 C2 C1 179.82(18) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C3 N2 N1 C1 0.79(18) . . . . ?
C3 C4 C5 C6 -178.49(17) . . . . ?
C3 C2 C1 N1 0.2(2) . . . . ?
C8 N3 C4 C3 178.91(14) . . . . ?
C8 N3 C4 C5 -0.9(2) . . . . ?
C8 C9 C10 C11 -178.39(18) . . . . ?
C8 C7 C6 C5 -0.4(3) . . . . ?
C21 C20 C19 N8 178.36(17) . . . . ?
C21 C20 C19 C18 -1.1(3) . . . . ?
C9 N4 N5 C11 0.58(19) . . . . ?
C9 C8 C7 C6 -179.40(17) . . . . ?
C9 C10 C11 N5 -0.2(2) . . . . ?
C16 C15 C14 N7 -174.50(16) . . . . ?
C16 C15 C14 C13 6.8(3) . . . . ?
C5 C4 C3 N2 -178.68(16) . . . . ?
C5 C4 C3 C2 1.9(3) . . . . ?
C7 C8 C9 N4 177.49(16) . . . . ?
C7 C8 C9 C10 -3.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.231
_oxdiff_exptl_absorpt_empirical_full_min 0.853
####################################################################### 
# 
# 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_ltb-117-002y_250_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102727'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(C10 H8 N4), 2(F6 P)'
_chemical_formula_sum            'C42 H34 F12 Fe N18 P2'
_chemical_formula_weight         1136.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 P2 F12 N18'
_chemical_oxdiff_usercomment     '250 K'
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'
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'
P P 0.2955 0.4335 '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                   12.4569(2)
_cell_length_b                   16.5431(3)
_cell_length_c                   23.9335(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.279(2)
_cell_angle_gamma                90
_cell_volume                     4880.71(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6540
_cell_measurement_temperature    249.99(11)
_cell_measurement_theta_max      71.7170
_cell_measurement_theta_min      4.2430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -6 -7 0.0788
6 5 7 0.0631
-6 5 8 0.1459
-6 -5 -6 0.0785
5 1 -14 0.1283
-3 9 -3 0.0726
-5 0 14 0.1571
3 -9 4 0.0741
0 -7 -11 0.1245
4 -7 -11 0.1296
7 4 4 0.0731
-7 4 7 0.1429
-3 -4 14 0.1594
-2 9 -7 0.0884
-3 9 -4 0.0709

_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.142
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
-5.0499 -5.6706 -7.4510 0.9865 -0.1293 0.1004
5.6066 5.2028 6.6506 -0.9915 0.1298 -0.0089
-6.3479 4.8070 8.3446 0.1070 -0.0128 -0.9942
-5.8039 -5.0154 -6.3349 0.9912 -0.1297 -0.0256
4.6300 0.7264 -13.8386 0.0814 0.6274 0.7744
-3.1468 9.4189 -3.4597 0.1064 0.8082 -0.5793
-4.7281 -0.4548 13.7595 -0.0784 -0.6050 -0.7924
3.0789 -9.4193 3.6493 -0.1074 -0.8161 0.5679
0.4421 -7.4592 -11.1533 0.6689 -0.0885 0.7380
4.0310 -6.5847 -10.5405 0.2674 -0.0362 0.9629
6.9765 3.5557 3.9450 -0.9567 0.1249 0.2629
-6.9707 3.9843 7.2427 0.2403 -0.0303 -0.9702
-2.8850 -4.3763 13.7155 -0.1147 -0.8796 -0.4616
-1.6449 9.0606 -7.1778 0.1231 0.9377 -0.3249
-2.8525 9.4078 -4.2650 0.1106 0.8409 -0.5298

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20354
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.905
_diffrn_reflns_theta_min         3.733
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_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  19.00   1.00    1.00    --  -42.16  57.00 -90.00   82
  2  ω    -70.00  30.00   1.00    1.00    --  -42.16  57.00  30.00  100
  3  ω     34.00  85.00   1.00    1.00    --   42.16-125.00-180.00   51
  4  ω     37.00  84.00   1.00    4.00    --  103.72-125.00   0.00   47
  5  ω     79.00 175.00   1.00    4.00    --  103.72  45.00-180.00   96
  6  ω    133.00 166.00   1.00    4.00    --  103.72 125.00 -60.00   33
  7  ω     71.00 126.00   1.00    4.00    --  103.72  15.00 120.00   55
  8  ω     89.00 165.00   1.00    4.00    --  103.72  45.00 120.00   76
  9  ω     67.00 113.00   1.00    4.00    --  103.72 -30.00 150.00   46
 10  ω     32.00 125.00   1.00    4.00    --  103.72 -61.00  30.00   93
;
_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      -0.0963747000
_diffrn_orient_matrix_UB_12      -0.0355938000
_diffrn_orient_matrix_UB_13      -0.0399929000
_diffrn_orient_matrix_UB_21      0.0038301000
_diffrn_orient_matrix_UB_22      0.0722918000
_diffrn_orient_matrix_UB_23      -0.0402624000
_diffrn_orient_matrix_UB_31      0.0794571000
_diffrn_orient_matrix_UB_32      -0.0466461000
_diffrn_orient_matrix_UB_33      -0.0318254000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7656
_reflns_number_total             9365
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9365
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.084
_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)+(0.0913P)²+2.9870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 P2-F9A \\sim P2-F11A \\sim P2-F8A \\sim P2-F12A
 with sigma of 0.002
 F9A-F11A \\sim F12A-F8A
 with sigma of 0.002
 P2-F10A \\sim P2-F10B
 with sigma of 0.02
 P2-F9A \\sim P2-F8B
 with sigma of 0.02
 P2-F7A \\sim P2-F7B
 with sigma of 0.02
 P2-F12A \\sim P2-F11B
 with sigma of 0.02
 P2-F11A \\sim P2-F9B
 with sigma of 0.02
 P2-F8A \\sim P2-F12B
 with sigma of 0.02
 F11A-F12A \\sim F9A-F8A
 with sigma of 0.002
 F11B-F10B \\sim F7B-F8B
 with sigma of 0.002
 P2-F11B \\sim P2-F10B \\sim P2-F8B \\sim P2-F7B
 with sigma of 0.002
 P2-F9B \\sim P2-F12B
 with sigma of 0.002
 P2-F10A \\sim P2-F7A
 with sigma of 0.02
 P2-F11A \\sim P2-F9A \\sim P2-F8A \\sim P2-F12A
 with sigma of 0.002
3. Restrained planarity
 F11A, F9A, F8A, F12A
 with sigma of 0.001
 F11B, F10B, F7B, F8B
 with sigma of 0.001
 F11B, F7B, F8B, F10B, P2
 with sigma of 0.001
 F11A, F9A, F8A, F12A, P2
 with sigma of 0.001
 F11B, F9B, F8B, F12B, P2
 with sigma of 0.001
4. Rigid body (RIGU) restrains
 P2, F9B, F12B, F8A, F9A, F12A, F11A, F11B, F10B, F7B, F8B, F10A, F7A
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
 C38, C39
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
5. Others
 Sof(F9B)=Sof(F12B)=Sof(F11B)=Sof(F8B)=Sof(F10B)=Sof(F7B)=1-FVAR(1)
 Sof(F10A)=Sof(F9A)=Sof(F7A)=Sof(F12A)=Sof(F8A)=Sof(F11A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N10(H10), N6(H6), N5(H5), C5(H5A), C16(H16), C18(H18), C35(H35),
 C7(H7), C2(H2), C1(H1A), C22(H22), C21(H21), C6(H6A), C11(H11), C33(H33),
 C31(H31), C17(H17), C10(H10A), C36(H36), C29(H29), C32(H32), C13(H13),
 C26(H26), C30(H30), C39(H39), C25(H25), C41(H41), C34(H34), C12(H12), C23(H23),
  C24(H24), C42(H42), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.49916(3) 0.19040(3) 0.62119(2) 0.03284(13) Uani 1 1 d . . . . .
N3 N 0.43266(19) 0.17959(15) 0.69860(10) 0.0361(5) Uani 1 1 d . . . . .
N2 N 0.36170(19) 0.10526(15) 0.60460(10) 0.0365(5) Uani 1 1 d . . . . .
N8 N 0.58615(18) 0.20603(15) 0.55110(10) 0.0351(5) Uani 1 1 d . . . . .
N7 N 0.6448(2) 0.11134(15) 0.63784(10) 0.0387(5) Uani 1 1 d . . . . .
N9 N 0.40253(19) 0.27186(15) 0.56275(10) 0.0377(5) Uani 1 1 d . . . . .
N1 N 0.3055(2) 0.06641(17) 0.56037(11) 0.0433(6) Uani 1 1 d . . . . .
H1 H 0.3234 0.0658 0.5270 0.052 Uiso 1 1 calc R U . . .
N4 N 0.5873(2) 0.27800(15) 0.67970(10) 0.0388(5) Uani 1 1 d . . . . .
N10 N 0.3063(2) 0.30962(17) 0.55863(11) 0.0459(6) Uani 1 1 d . . . . .
H10 H 0.2617 0.3047 0.5827 0.055 Uiso 1 1 calc R U . . .
N6 N 0.6964(2) 0.06472(18) 0.67931(12) 0.0497(6) Uani 1 1 d . . . . .
H6 H 0.6704 0.0522 0.7096 0.060 Uiso 1 1 calc R U . . .
N5 N 0.6730(2) 0.32734(17) 0.68122(11) 0.0457(6) Uani 1 1 d . . . . .
H5 H 0.7044 0.3388 0.6525 0.055 Uiso 1 1 calc R U . . .
N15 N 0.6151(2) 0.90611(19) 0.54502(12) 0.0516(7) Uani 1 1 d . . . . .
C15 C 0.6791(2) 0.16532(19) 0.54918(12) 0.0378(6) Uani 1 1 d . . . . .
N14 N -0.1189(3) 0.5411(2) 0.71442(12) 0.0583(8) Uani 1 1 d . . . . .
N13 N -0.0052(3) 0.5807(2) 0.55931(13) 0.0560(7) Uani 1 1 d . . . . .
C3 C 0.3074(2) 0.09123(18) 0.64805(12) 0.0379(6) Uani 1 1 d . . . . .
C4 C 0.3462(2) 0.13209(19) 0.70132(12) 0.0379(6) Uani 1 1 d . . . . .
C20 C 0.4458(2) 0.29544(18) 0.51714(12) 0.0386(6) Uani 1 1 d . . . . .
N11 N 0.2315(3) 0.6246(2) 0.41537(13) 0.0581(8) Uani 1 1 d . . . . .
C8 C 0.4735(2) 0.22417(19) 0.74336(12) 0.0381(6) Uani 1 1 d . . . . .
C14 C 0.7125(2) 0.11536(19) 0.59892(13) 0.0403(6) Uani 1 1 d . . . . .
N12 N 0.0929(3) 0.5698(2) 0.56137(13) 0.0593(8) Uani 1 1 d . . . . .
C19 C 0.5481(2) 0.25677(18) 0.50907(12) 0.0370(6) Uani 1 1 d . . . . .
N16 N 0.5087(3) 0.8272(2) 0.69434(13) 0.0595(8) Uani 1 1 d . . . . .
N18 N 0.3076(3) 0.7899(2) 0.85129(15) 0.0673(9) Uani 1 1 d . . . . .
C9 C 0.5649(2) 0.27570(19) 0.73289(12) 0.0393(6) Uani 1 1 d . . . . .
C5 C 0.2981(3) 0.1268(2) 0.74985(13) 0.0471(7) Uani 1 1 d . . . . .
H5A H 0.2386 0.0933 0.7513 0.057 Uiso 1 1 calc R U . . .
N17 N 0.4135(3) 0.8386(2) 0.69555(14) 0.0666(9) Uani 1 1 d . . . . .
C16 C 0.7367(3) 0.1743(2) 0.50407(14) 0.0495(8) Uani 1 1 d . . . . .
H16 H 0.8013 0.1464 0.5032 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6016(3) 0.2679(2) 0.46253(13) 0.0463(7) Uani 1 1 d . . . . .
H18 H 0.5743 0.3030 0.4336 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6252(3) 0.8150(2) 0.62261(16) 0.0535(8) Uani 1 1 d . . . . .
H35 H 0.6588 0.7708 0.6418 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4297(3) 0.2226(2) 0.79339(13) 0.0484(7) Uani 1 1 d . . . . .
H7 H 0.4589 0.2539 0.8241 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2165(3) 0.0428(2) 0.63109(14) 0.0489(7) Uani 1 1 d . . . . .
H2 H 0.1660 0.0241 0.6531 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5411(3) 0.8551(2) 0.64264(13) 0.0487(7) Uani 1 1 d . . . . .
C1 C 0.2183(3) 0.0289(2) 0.57475(15) 0.0520(8) Uani 1 1 d . . . . .
H1A H 0.1680 -0.0012 0.5508 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2887(3) 0.3556(2) 0.51261(15) 0.0551(9) Uani 1 1 d . . . . .
H22 H 0.2273 0.3868 0.5014 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3766(3) 0.3491(2) 0.48481(14) 0.0511(8) Uani 1 1 d . . . . .
H21 H 0.3878 0.3749 0.4516 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3410(3) 0.1728(2) 0.79628(13) 0.0521(8) Uani 1 1 d . . . . .
H6A H 0.3102 0.1703 0.8294 0.063 Uiso 1 1 calc R U . . .
C27 C 0.1330(3) 0.5894(2) 0.50917(15) 0.0539(8) Uani 1 1 d . . . . .
C11 C 0.7033(3) 0.3564(2) 0.73314(15) 0.0571(9) Uani 1 1 d . . . . .
H11 H 0.7600 0.3923 0.7438 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6577(3) 0.8423(2) 0.57333(15) 0.0529(8) Uani 1 1 d . . . . .
H33 H 0.7126 0.8144 0.5591 0.063 Uiso 1 1 calc R U . . .
C28 C -0.0405(3) 0.5634(2) 0.61298(14) 0.0519(8) Uani 1 1 d . . . . .
C31 C -0.0306(4) 0.5035(3) 0.70328(17) 0.0643(10) Uani 1 1 d . . . . .
H31 H 0.0053 0.4696 0.7309 0.077 Uiso 1 1 calc R U . . .
C17 C 0.6964(3) 0.2254(2) 0.46051(14) 0.0532(8) Uani 1 1 d . . . . .
H17 H 0.7332 0.2312 0.4296 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6363(3) 0.3240(2) 0.76807(15) 0.0546(8) Uani 1 1 d . . . . .
H10A H 0.6384 0.3325 0.8066 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4965(3) 0.9220(3) 0.61403(15) 0.0616(10) Uani 1 1 d . . . . .
H36 H 0.4407 0.9507 0.6269 0.074 Uiso 1 1 calc R U . . .
C29 C 0.0117(3) 0.5115(2) 0.65321(17) 0.0617(9) Uani 1 1 d . . . . .
H29 H 0.0731 0.4830 0.6469 0.074 Uiso 1 1 calc R U . . .
C32 C -0.1692(3) 0.5893(3) 0.67451(16) 0.0639(10) Uani 1 1 d . . . . .
H32 H -0.2319 0.6157 0.6814 0.077 Uiso 1 1 calc R U . . .
C13 C 0.8065(3) 0.0707(2) 0.61607(16) 0.0573(9) Uani 1 1 d . . . . .
H13 H 0.8652 0.0633 0.5966 0.069 Uiso 1 1 calc R U . . .
C26 C 0.0792(3) 0.6359(3) 0.46643(16) 0.0616(9) Uani 1 1 d . . . . .
H26 H 0.0099 0.6558 0.4681 0.074 Uiso 1 1 calc R U . . .
C30 C -0.1331(3) 0.6021(3) 0.62360(15) 0.0599(9) Uani 1 1 d . . . . .
H30 H -0.1706 0.6364 0.5968 0.072 Uiso 1 1 calc R U . . .
C38 C 0.3796(3) 0.8173(3) 0.74946(17) 0.0620(10) Uani 1 1 d . U . . .
C39 C 0.4327(3) 0.7624(3) 0.78676(18) 0.0652(10) Uani 1 1 d . U . . .
H39 H 0.4930 0.7343 0.7783 0.078 Uiso 1 1 calc R U . . .
C25 C 0.2359(3) 0.5618(2) 0.50538(17) 0.0610(9) Uani 1 1 d . . . . .
H25 H 0.2744 0.5316 0.5344 0.073 Uiso 1 1 calc R U . . .
C41 C 0.3925(3) 0.7501(3) 0.83851(18) 0.0677(11) Uani 1 1 d . . . . .
H41 H 0.4270 0.7129 0.8642 0.081 Uiso 1 1 calc R U . . .
C34 C 0.5366(3) 0.9452(3) 0.56597(16) 0.0614(10) Uani 1 1 d . . . . .
H34 H 0.5071 0.9909 0.5470 0.074 Uiso 1 1 calc R U . . .
C12 C 0.7935(3) 0.0402(3) 0.66757(17) 0.0619(10) Uani 1 1 d . . . . .
H12 H 0.8430 0.0082 0.6905 0.074 Uiso 1 1 calc R U . . .
C23 C 0.2805(3) 0.5800(2) 0.45744(17) 0.0601(9) Uani 1 1 d . . . . .
H23 H 0.3491 0.5597 0.4544 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1328(3) 0.6520(3) 0.42049(17) 0.0639(10) Uani 1 1 d . . . . .
H24 H 0.0975 0.6839 0.3915 0.077 Uiso 1 1 calc R U . . .
C42 C 0.2580(4) 0.8410(3) 0.81326(19) 0.0729(12) Uani 1 1 d . . . . .
H42 H 0.1975 0.8685 0.8221 0.088 Uiso 1 1 calc R U . . .
C40 C 0.2904(4) 0.8559(3) 0.7614(2) 0.0746(12) Uani 1 1 d . . . . .
H40 H 0.2520 0.8912 0.7357 0.090 Uiso 1 1 calc R U . . .
P1 P 0.03314(6) 0.15566(6) 0.44920(4) 0.0499(2) Uani 1 1 d . . . . .
F4 F 0.0910(2) 0.2003(2) 0.40347(13) 0.1007(11) Uani 1 1 d . . . . .
F1 F -0.0244(2) 0.1077(2) 0.49333(16) 0.1151(13) Uani 1 1 d . . . . .
F2 F 0.1045(3) 0.2026(2) 0.49673(15) 0.1223(12) Uani 1 1 d . . . . .
F3 F 0.1246(2) 0.08887(18) 0.45555(14) 0.0931(9) Uani 1 1 d . . . . .
F6 F -0.0572(2) 0.2229(2) 0.44118(17) 0.1127(12) Uani 1 1 d . . . . .
F5 F -0.0362(4) 0.1073(3) 0.40085(19) 0.1561(18) Uani 1 1 d . . . . .
P2 P 0.47365(9) 0.55001(8) 0.66998(5) 0.0781(3) Uani 1 1 d D U . . .
F10A F 0.4883(8) 0.5551(5) 0.6067(3) 0.131(3) Uani 0.581(9) 1 d D U P A 1
F9A F 0.5934(3) 0.5385(6) 0.69349(16) 0.162(4) Uani 0.581(9) 1 d D U P A 1
F7A F 0.4456(7) 0.5405(7) 0.7310(3) 0.151(4) Uani 0.581(9) 1 d D U P A 1
F12A F 0.3537(3) 0.5609(6) 0.64641(16) 0.198(6) Uani 0.581(9) 1 d D U P A 1
F8A F 0.4824(6) 0.6418(2) 0.67525(16) 0.307(9) Uani 0.581(9) 1 d D U P A 1
F11A F 0.4647(6) 0.4578(2) 0.66466(16) 0.168(4) Uani 0.581(9) 1 d D U P A 1
F9B F 0.5685(8) 0.4895(6) 0.6767(3) 0.166(6) Uani 0.419(9) 1 d D U P A 2
F12B F 0.3929(6) 0.6209(4) 0.6591(2) 0.110(4) Uani 0.419(9) 1 d D U P A 2
F11B F 0.3985(3) 0.4898(3) 0.6937(2) 0.239(9) Uani 0.419(9) 1 d D U P A 2
F8B F 0.5490(3) 0.6104(3) 0.6462(2) 0.140(5) Uani 0.419(9) 1 d D U P A 2
F10B F 0.4467(5) 0.5095(4) 0.6121(2) 0.251(10) Uani 0.419(9) 1 d D U P A 2
F7B F 0.5009(5) 0.5908(4) 0.7278(2) 0.192(7) Uani 0.419(9) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.143(2) . ?
Fe1 N2 2.209(2) . ?
Fe1 N8 2.140(2) . ?
Fe1 N7 2.225(2) . ?
Fe1 N9 2.176(2) . ?
Fe1 N4 2.196(3) . ?
N3 C4 1.342(4) . ?
N3 C8 1.339(4) . ?
N2 N1 1.346(3) . ?
N2 C3 1.340(4) . ?
N8 C15 1.346(4) . ?
N8 C19 1.343(4) . ?
N7 N6 1.345(4) . ?
N7 C14 1.345(4) . ?
N9 N10 1.342(3) . ?
N9 C20 1.343(4) . ?
N1 H1 0.8600 . ?
N1 C1 1.338(4) . ?
N4 N5 1.340(4) . ?
N4 C9 1.342(4) . ?
N10 H10 0.8600 . ?
N10 C22 1.331(4) . ?
N6 H6 0.8600 . ?
N6 C12 1.343(5) . ?
N5 H5 0.8600 . ?
N5 C11 1.335(4) . ?
N15 C33 1.323(5) . ?
N15 C34 1.329(5) . ?
C15 C14 1.460(4) . ?
C15 C16 1.387(4) . ?
N14 C31 1.324(5) . ?
N14 C32 1.330(5) . ?
N13 N12 1.229(4) . ?
N13 C28 1.445(4) . ?
C3 C4 1.462(4) . ?
C3 C2 1.399(4) . ?
C4 C5 1.384(4) . ?
C20 C19 1.463(4) . ?
C20 C21 1.392(4) . ?
N11 C23 1.325(5) . ?
N11 C24 1.332(5) . ?
C8 C9 1.472(4) . ?
C8 C7 1.386(4) . ?
C14 C13 1.395(5) . ?
N12 C27 1.447(4) . ?
C19 C18 1.390(4) . ?
N16 N17 1.206(5) . ?
N16 C37 1.432(4) . ?
N18 C41 1.318(6) . ?
N18 C42 1.328(6) . ?
C9 C10 1.387(5) . ?
C5 H5A 0.9300 . ?
C5 C6 1.389(5) . ?
N17 C38 1.457(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(5) . ?
C35 H35 0.9300 . ?
C35 C37 1.383(5) . ?
C35 C33 1.377(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.387(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.371(5) . ?
C37 C36 1.376(5) . ?
C1 H1A 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.365(5) . ?
C21 H21 0.9300 . ?
C6 H6A 0.9300 . ?
C27 C26 1.375(6) . ?
C27 C25 1.376(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.372(5) . ?
C33 H33 0.9300 . ?
C28 C29 1.380(6) . ?
C28 C30 1.375(5) . ?
C31 H31 0.9300 . ?
C31 C29 1.383(5) . ?
C17 H17 0.9300 . ?
C10 H10A 0.9300 . ?
C36 H36 0.9300 . ?
C36 C34 1.373(5) . ?
C29 H29 0.9300 . ?
C32 H32 0.9300 . ?
C32 C30 1.375(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.363(5) . ?
C26 H26 0.9300 . ?
C26 C24 1.392(5) . ?
C30 H30 0.9300 . ?
C38 C39 1.374(6) . ?
C38 C40 1.347(6) . ?
C39 H39 0.9300 . ?
C39 C41 1.416(6) . ?
C25 H25 0.9300 . ?
C25 C23 1.378(5) . ?
C41 H41 0.9300 . ?
C34 H34 0.9300 . ?
C12 H12 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C42 H42 0.9300 . ?
C42 C40 1.380(6) . ?
C40 H40 0.9300 . ?
P1 F4 1.578(3) . ?
P1 F1 1.574(3) . ?
P1 F2 1.548(3) . ?
P1 F3 1.579(3) . ?
P1 F6 1.574(3) . ?
P1 F5 1.562(4) . ?
P2 F10A 1.554(6) . ?
P2 F9A 1.529(4) . ?
P2 F7A 1.558(6) . ?
P2 F12A 1.530(4) . ?
P2 F8A 1.527(4) . ?
P2 F11A 1.534(4) . ?
P2 F9B 1.539(6) . ?
P2 F12B 1.542(6) . ?
P2 F11B 1.531(4) . ?
P2 F8B 1.536(4) . ?
P2 F10B 1.533(4) . ?
P2 F7B 1.534(4) . ?

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
N3 Fe1 N2 73.50(9) . . ?
N3 Fe1 N7 101.70(9) . . ?
N3 Fe1 N9 111.12(9) . . ?
N3 Fe1 N4 73.96(9) . . ?
N2 Fe1 N7 104.37(10) . . ?
N8 Fe1 N3 172.00(9) . . ?
N8 Fe1 N2 113.78(9) . . ?
N8 Fe1 N7 73.72(9) . . ?
N8 Fe1 N9 73.57(9) . . ?
N8 Fe1 N4 99.04(9) . . ?
N9 Fe1 N2 86.36(9) . . ?
N9 Fe1 N7 147.17(9) . . ?
N9 Fe1 N4 100.40(10) . . ?
N4 Fe1 N2 147.01(9) . . ?
N4 Fe1 N7 87.36(9) . . ?
C4 N3 Fe1 120.23(19) . . ?
C8 N3 Fe1 119.73(19) . . ?
C8 N3 C4 119.9(2) . . ?
N1 N2 Fe1 138.44(18) . . ?
C3 N2 Fe1 115.85(19) . . ?
C3 N2 N1 105.3(2) . . ?
C15 N8 Fe1 120.11(19) . . ?
C19 N8 Fe1 119.90(18) . . ?
C19 N8 C15 120.0(2) . . ?
N6 N7 Fe1 139.44(19) . . ?
N6 N7 C14 105.0(2) . . ?
C14 N7 Fe1 115.03(19) . . ?
N10 N9 Fe1 137.79(19) . . ?
N10 N9 C20 105.3(2) . . ?
C20 N9 Fe1 116.90(19) . . ?
N2 N1 H1 124.2 . . ?
C1 N1 N2 111.7(3) . . ?
C1 N1 H1 124.2 . . ?
N5 N4 Fe1 137.92(19) . . ?
N5 N4 C9 105.4(2) . . ?
C9 N4 Fe1 115.7(2) . . ?
N9 N10 H10 124.3 . . ?
C22 N10 N9 111.4(3) . . ?
C22 N10 H10 124.3 . . ?
N7 N6 H6 124.2 . . ?
C12 N6 N7 111.6(3) . . ?
C12 N6 H6 124.2 . . ?
N4 N5 H5 124.4 . . ?
C11 N5 N4 111.2(3) . . ?
C11 N5 H5 124.4 . . ?
C33 N15 C34 117.2(3) . . ?
N8 C15 C14 113.6(2) . . ?
N8 C15 C16 121.1(3) . . ?
C16 C15 C14 125.2(3) . . ?
C31 N14 C32 117.1(3) . . ?
N12 N13 C28 111.3(3) . . ?
N2 C3 C4 117.1(3) . . ?
N2 C3 C2 110.6(3) . . ?
C2 C3 C4 132.1(3) . . ?
N3 C4 C3 113.3(2) . . ?
N3 C4 C5 121.7(3) . . ?
C5 C4 C3 125.0(3) . . ?
N9 C20 C19 116.1(3) . . ?
N9 C20 C21 110.4(3) . . ?
C21 C20 C19 133.4(3) . . ?
C23 N11 C24 116.7(3) . . ?
N3 C8 C9 113.4(2) . . ?
N3 C8 C7 121.9(3) . . ?
C7 C8 C9 124.6(3) . . ?
N7 C14 C15 117.4(3) . . ?
N7 C14 C13 110.7(3) . . ?
C13 C14 C15 131.9(3) . . ?
N13 N12 C27 113.4(3) . . ?
N8 C19 C20 113.3(2) . . ?
N8 C19 C18 121.6(3) . . ?
C18 C19 C20 125.1(3) . . ?
N17 N16 C37 111.8(3) . . ?
C41 N18 C42 117.9(4) . . ?
N4 C9 C8 116.7(3) . . ?
N4 C9 C10 110.9(3) . . ?
C10 C9 C8 132.4(3) . . ?
C4 C5 H5A 120.9 . . ?
C4 C5 C6 118.3(3) . . ?
C6 C5 H5A 120.9 . . ?
N16 N17 C38 113.3(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 120.6 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.1(3) . . ?
C17 C18 H18 120.9 . . ?
C37 C35 H35 121.0 . . ?
C33 C35 H35 121.0 . . ?
C33 C35 C37 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
C8 C7 C6 118.0(3) . . ?
C6 C7 H7 121.0 . . ?
C3 C2 H2 127.6 . . ?
C1 C2 C3 104.7(3) . . ?
C1 C2 H2 127.6 . . ?
C35 C37 N16 117.8(3) . . ?
C36 C37 N16 123.1(3) . . ?
C36 C37 C35 119.0(3) . . ?
N1 C1 C2 107.7(3) . . ?
N1 C1 H1A 126.1 . . ?
C2 C1 H1A 126.1 . . ?
N10 C22 H22 126.0 . . ?
N10 C22 C21 108.1(3) . . ?
C21 C22 H22 126.0 . . ?
C20 C21 H21 127.6 . . ?
C22 C21 C20 104.8(3) . . ?
C22 C21 H21 127.6 . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6A 119.9 . . ?
C26 C27 N12 125.1(4) . . ?
C26 C27 C25 119.7(3) . . ?
C25 C27 N12 115.1(3) . . ?
N5 C11 H11 125.9 . . ?
N5 C11 C10 108.1(3) . . ?
C10 C11 H11 125.9 . . ?
N15 C33 C35 123.7(3) . . ?
N15 C33 H33 118.1 . . ?
C35 C33 H33 118.1 . . ?
C29 C28 N13 124.7(3) . . ?
C30 C28 N13 116.3(3) . . ?
C30 C28 C29 119.0(3) . . ?
N14 C31 H31 117.9 . . ?
N14 C31 C29 124.1(4) . . ?
C29 C31 H31 117.9 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C9 C10 H10A 127.8 . . ?
C11 C10 C9 104.4(3) . . ?
C11 C10 H10A 127.8 . . ?
C37 C36 H36 120.9 . . ?
C34 C36 C37 118.2(3) . . ?
C34 C36 H36 120.9 . . ?
C28 C29 C31 117.6(4) . . ?
C28 C29 H29 121.2 . . ?
C31 C29 H29 121.2 . . ?
N14 C32 H32 118.3 . . ?
N14 C32 C30 123.3(4) . . ?
C30 C32 H32 118.3 . . ?
C14 C13 H13 127.5 . . ?
C12 C13 C14 104.9(3) . . ?
C12 C13 H13 127.5 . . ?
C27 C26 H26 121.4 . . ?
C27 C26 C24 117.2(4) . . ?
C24 C26 H26 121.4 . . ?
C28 C30 H30 120.6 . . ?
C32 C30 C28 118.8(4) . . ?
C32 C30 H30 120.6 . . ?
C39 C38 N17 124.1(4) . . ?
C40 C38 N17 115.3(4) . . ?
C40 C38 C39 120.6(4) . . ?
C38 C39 H39 121.1 . . ?
C38 C39 C41 117.7(4) . . ?
C41 C39 H39 121.1 . . ?
C27 C25 H25 120.9 . . ?
C27 C25 C23 118.3(4) . . ?
C23 C25 H25 120.9 . . ?
N18 C41 C39 121.9(4) . . ?
N18 C41 H41 119.1 . . ?
C39 C41 H41 119.1 . . ?
N15 C34 C36 123.8(4) . . ?
N15 C34 H34 118.1 . . ?
C36 C34 H34 118.1 . . ?
N6 C12 C13 107.8(3) . . ?
N6 C12 H12 126.1 . . ?
C13 C12 H12 126.1 . . ?
N11 C23 C25 123.9(4) . . ?
N11 C23 H23 118.1 . . ?
C25 C23 H23 118.1 . . ?
N11 C24 C26 124.2(4) . . ?
N11 C24 H24 117.9 . . ?
C26 C24 H24 117.9 . . ?
N18 C42 H42 117.9 . . ?
N18 C42 C40 124.2(4) . . ?
C40 C42 H42 117.9 . . ?
C38 C40 C42 117.6(5) . . ?
C38 C40 H40 121.2 . . ?
C42 C40 H40 121.2 . . ?
F4 P1 F3 89.92(16) . . ?
F1 P1 F4 177.5(2) . . ?
F1 P1 F3 88.54(16) . . ?
F2 P1 F4 90.2(2) . . ?
F2 P1 F1 91.7(2) . . ?
F2 P1 F3 87.2(2) . . ?
F2 P1 F6 93.4(2) . . ?
F2 P1 F5 178.6(3) . . ?
F6 P1 F4 88.57(17) . . ?
F6 P1 F1 92.95(17) . . ?
F6 P1 F3 178.37(18) . . ?
F5 P1 F4 89.2(2) . . ?
F5 P1 F1 88.9(3) . . ?
F5 P1 F3 91.6(2) . . ?
F5 P1 F6 87.8(3) . . ?
F10A P2 F7A 173.3(5) . . ?
F9A P2 F10A 96.9(4) . . ?
F9A P2 F7A 88.9(4) . . ?
F9A P2 F12A 179.60(11) . . ?
F9A P2 F11A 87.9(4) . . ?
F12A P2 F10A 83.1(4) . . ?
F12A P2 F7A 91.1(4) . . ?
F12A P2 F11A 91.7(4) . . ?
F8A P2 F10A 90.6(3) . . ?
F8A P2 F9A 92.2(5) . . ?
F8A P2 F7A 92.6(4) . . ?
F8A P2 F12A 88.2(5) . . ?
F8A P2 F11A 179.94(14) . . ?
F11A P2 F10A 89.4(3) . . ?
F11A P2 F7A 87.4(4) . . ?
F9B P2 F12B 169.8(5) . . ?
F11B P2 F9B 92.2(5) . . ?
F11B P2 F12B 98.0(4) . . ?
F11B P2 F8B 179.99(3) . . ?
F11B P2 F10B 89.1(3) . . ?
F11B P2 F7B 91.1(3) . . ?
F8B P2 F9B 87.8(5) . . ?
F8B P2 F12B 82.0(4) . . ?
F10B P2 F9B 82.8(3) . . ?
F10B P2 F12B 97.3(3) . . ?
F10B P2 F8B 90.9(3) . . ?
F10B P2 F7B 179.78(17) . . ?
F7B P2 F9B 97.2(3) . . ?
F7B P2 F12B 82.7(3) . . ?
F7B P2 F8B 88.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C4 C3 0.5(3) . . . . ?
Fe1 N3 C4 C5 -176.8(2) . . . . ?
Fe1 N3 C8 C9 -1.4(3) . . . . ?
Fe1 N3 C8 C7 176.5(2) . . . . ?
Fe1 N2 N1 C1 -171.9(2) . . . . ?
Fe1 N2 C3 C4 -1.2(3) . . . . ?
Fe1 N2 C3 C2 174.4(2) . . . . ?
Fe1 N8 C15 C14 -2.3(3) . . . . ?
Fe1 N8 C15 C16 179.8(2) . . . . ?
Fe1 N8 C19 C20 -1.0(3) . . . . ?
Fe1 N8 C19 C18 -179.3(2) . . . . ?
Fe1 N7 N6 C12 -170.3(3) . . . . ?
Fe1 N7 C14 C15 -4.5(4) . . . . ?
Fe1 N7 C14 C13 173.6(2) . . . . ?
Fe1 N9 N10 C22 178.3(3) . . . . ?
Fe1 N9 C20 C19 6.2(3) . . . . ?
Fe1 N9 C20 C21 -178.1(2) . . . . ?
Fe1 N4 N5 C11 -167.9(3) . . . . ?
Fe1 N4 C9 C8 -8.9(3) . . . . ?
Fe1 N4 C9 C10 170.6(2) . . . . ?
N3 C4 C5 C6 0.6(5) . . . . ?
N3 C8 C9 N4 6.8(4) . . . . ?
N3 C8 C9 C10 -172.6(3) . . . . ?
N3 C8 C7 C6 0.1(5) . . . . ?
N2 N1 C1 C2 -0.4(4) . . . . ?
N2 C3 C4 N3 0.5(4) . . . . ?
N2 C3 C4 C5 177.8(3) . . . . ?
N2 C3 C2 C1 -0.5(4) . . . . ?
N8 C15 C14 N7 4.5(4) . . . . ?
N8 C15 C14 C13 -173.1(4) . . . . ?
N8 C15 C16 C17 -0.6(5) . . . . ?
N8 C19 C18 C17 -0.3(5) . . . . ?
N7 N6 C12 C13 -0.8(5) . . . . ?
N7 C14 C13 C12 -0.8(4) . . . . ?
N9 N10 C22 C21 -0.4(4) . . . . ?
N9 C20 C19 N8 -3.5(4) . . . . ?
N9 C20 C19 C18 174.8(3) . . . . ?
N9 C20 C21 C22 -1.1(4) . . . . ?
N1 N2 C3 C4 -175.3(3) . . . . ?
N1 N2 C3 C2 0.3(3) . . . . ?
N4 N5 C11 C10 1.1(4) . . . . ?
N4 C9 C10 C11 0.4(4) . . . . ?
N10 N9 C20 C19 -174.9(3) . . . . ?
N10 N9 C20 C21 0.8(4) . . . . ?
N10 C22 C21 C20 0.9(4) . . . . ?
N6 N7 C14 C15 -177.7(3) . . . . ?
N6 N7 C14 C13 0.3(4) . . . . ?
N5 N4 C9 C8 -179.3(3) . . . . ?
N5 N4 C9 C10 0.3(4) . . . . ?
N5 C11 C10 C9 -0.9(4) . . . . ?
C15 N8 C19 C20 179.3(3) . . . . ?
C15 N8 C19 C18 1.0(4) . . . . ?
C15 C14 C13 C12 176.9(4) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
N14 C31 C29 C28 1.4(7) . . . . ?
N14 C32 C30 C28 0.1(6) . . . . ?
N13 N12 C27 C26 17.5(5) . . . . ?
N13 N12 C27 C25 -166.3(3) . . . . ?
N13 C28 C29 C31 177.9(4) . . . . ?
N13 C28 C30 C32 -178.6(3) . . . . ?
C3 N2 N1 C1 0.0(4) . . . . ?
C3 C4 C5 C6 -176.5(3) . . . . ?
C3 C2 C1 N1 0.5(4) . . . . ?
C4 N3 C8 C9 -177.4(3) . . . . ?
C4 N3 C8 C7 0.6(4) . . . . ?
C4 C3 C2 C1 174.2(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C20 N9 N10 C22 -0.3(4) . . . . ?
C20 C19 C18 C17 -178.4(3) . . . . ?
C8 N3 C4 C3 176.5(3) . . . . ?
C8 N3 C4 C5 -0.9(4) . . . . ?
C8 C9 C10 C11 179.8(3) . . . . ?
C8 C7 C6 C5 -0.4(5) . . . . ?
C14 N7 N6 C12 0.3(4) . . . . ?
C14 C15 C16 C17 -178.3(3) . . . . ?
C14 C13 C12 N6 1.0(5) . . . . ?
N12 N13 C28 C29 -25.3(5) . . . . ?
N12 N13 C28 C30 154.7(3) . . . . ?
N12 C27 C26 C24 176.6(4) . . . . ?
N12 C27 C25 C23 -178.3(3) . . . . ?
C19 N8 C15 C14 177.5(3) . . . . ?
C19 N8 C15 C16 -0.5(4) . . . . ?
C19 C20 C21 C22 173.6(3) . . . . ?
C19 C18 C17 C16 -0.8(5) . . . . ?
N16 N17 C38 C39 -24.5(6) . . . . ?
N16 N17 C38 C40 155.3(4) . . . . ?
N16 C37 C36 C34 177.5(4) . . . . ?
N18 C42 C40 C38 -1.6(7) . . . . ?
C9 N4 N5 C11 -0.9(4) . . . . ?
C9 C8 C7 C6 177.8(3) . . . . ?
N17 N16 C37 C35 -149.4(4) . . . . ?
N17 N16 C37 C36 34.1(5) . . . . ?
N17 C38 C39 C41 177.7(4) . . . . ?
N17 C38 C40 C42 -176.8(4) . . . . ?
C16 C15 C14 N7 -177.7(3) . . . . ?
C16 C15 C14 C13 4.7(6) . . . . ?
C35 C37 C36 C34 1.1(6) . . . . ?
C7 C8 C9 N4 -171.0(3) . . . . ?
C7 C8 C9 C10 9.6(6) . . . . ?
C2 C3 C4 N3 -173.9(3) . . . . ?
C2 C3 C4 C5 3.3(5) . . . . ?
C37 N16 N17 C38 -175.0(3) . . . . ?
C37 C35 C33 N15 2.0(5) . . . . ?
C37 C36 C34 N15 1.0(7) . . . . ?
C21 C20 C19 N8 -177.9(3) . . . . ?
C21 C20 C19 C18 0.3(6) . . . . ?
C27 C26 C24 N11 0.7(7) . . . . ?
C27 C25 C23 N11 2.1(6) . . . . ?
C33 N15 C34 C36 -1.5(6) . . . . ?
C33 C35 C37 N16 -179.1(3) . . . . ?
C33 C35 C37 C36 -2.5(5) . . . . ?
C28 N13 N12 C27 -177.8(3) . . . . ?
C31 N14 C32 C30 -0.8(6) . . . . ?
C29 C28 C30 C32 1.4(6) . . . . ?
C32 N14 C31 C29 0.0(6) . . . . ?
C26 C27 C25 C23 -2.0(6) . . . . ?
C30 C28 C29 C31 -2.1(6) . . . . ?
C38 C39 C41 N18 -0.5(6) . . . . ?
C39 C38 C40 C42 3.0(7) . . . . ?
C25 C27 C26 C24 0.7(6) . . . . ?
C41 N18 C42 C40 -0.8(7) . . . . ?
C34 N15 C33 C35 0.0(5) . . . . ?
C23 N11 C24 C26 -0.6(6) . . . . ?
C24 N11 C23 C25 -0.8(6) . . . . ?
C42 N18 C41 C39 1.8(6) . . . . ?
C40 C38 C39 C41 -2.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.881
####################################################################### 
# 
# 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_ltb-97-002r_298_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102725'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(F6 P), 2(C10 H8 N2)'
_chemical_formula_sum            'C42 H34 F12 Fe N14 P2'
_chemical_formula_weight         1080.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 P2 F12 N14'
_chemical_oxdiff_usercomment     '298 K Red crystal'
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.9529(3)
_cell_length_b                   14.8247(3)
_cell_length_c                   21.0093(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.4899(17)
_cell_angle_gamma                90
_cell_volume                     4635.81(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6715
_cell_measurement_temperature    298.00(13)
_cell_measurement_theta_max      71.8650
_cell_measurement_theta_min      4.2000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.138
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 8 -4 0.1162
0 8 -8 0.1215
8 2 -8 0.1158
-9 3 3 0.1466
7 3 7 0.0387
7 3 8 0.0392
9 -3 -4 0.1497
-9 -1 7 0.1348
2 -8 6 0.1131
3 -8 5 0.1071
-9 -1 -3 0.1084
-6 -4 -9 0.0849

_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.134
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
-4.5131 7.9325 -3.7804 -0.2621 -0.7447 0.6138
0.4107 7.9836 -7.6125 -0.3315 -0.9387 0.0949
7.9486 2.2657 -8.1816 -0.2011 -0.5656 -0.7998
-9.2025 2.6344 3.4623 0.0667 -0.0248 0.9975
6.9680 3.1411 7.4041 -0.8524 0.3017 -0.4271
6.7620 3.2859 7.6492 -0.8643 0.3059 -0.3993
8.9476 -3.0328 -4.2866 0.0088 -0.0019 -1.0000
-8.6299 -0.6926 7.3066 0.1446 0.4120 0.8996
2.1191 -8.2921 5.9337 0.3102 0.8768 -0.3676
3.4379 -8.1850 4.8159 0.2880 0.8136 -0.5050
-9.2705 -0.5425 -2.7050 0.5644 -0.1983 0.8014
-5.5676 -4.0054 -8.8214 0.9140 -0.3226 0.2459

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17455
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.043
_diffrn_reflns_theta_min         4.209
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  -2.00   1.00    1.00    --  -42.16 125.00-180.00   25
  2  ω    -87.00 -59.00   1.00    1.00    --  -42.16 125.00-180.00   28
  3  ω   -115.00 -19.00   1.00    1.00    --  -42.16 -38.00  60.00   96
  4  ω   -116.00 -18.00   1.00    1.00    --  -42.16 -38.00 150.00   98
  5  ω      2.00  80.00   1.00    1.00    --   42.16 -99.00  30.00   78
  6  ω     29.00  56.00   1.00    1.00    --   42.16-125.00 -30.00   27
  7  ω      3.00  46.00   1.00    1.00    --   42.16 -99.00 -60.00   43
  8  ω     31.00  82.00   1.00    4.00    --  103.72 -61.00  90.00   51
  9  ω     33.00  58.00   1.00    4.00    --  103.72-125.00 -90.00   25
 10  ω     64.00 107.00   1.00    4.00    --  103.72 -94.00  90.00   43
 11  ω     94.00 127.00   1.00    4.00    --  103.72 125.00  30.00   33
 12  ω     75.00 118.00   1.00    4.00    --  103.72-125.00 -90.00   43
 13  ω     39.00  66.00   1.00    4.00    --  103.72 -45.00 -60.00   27
 14  ω     37.00 118.00   1.00    4.00    --  103.72-125.00  60.00   81
 15  ω     75.00 137.00   1.00    4.00    --  103.72  61.00  90.00   62
 16  ω     97.00 166.00   1.00    4.00    --  103.72 125.00-180.00   69
 17  ω    119.00 177.00   1.00    4.00    --  103.72 125.00 -60.00   58
 18  ω     44.00 116.00   1.00    4.00    --  103.72 -30.00-150.00   72
 19  ω    107.00 133.00   1.00    4.00    --  103.72 -61.00  90.00   26
 20  ω     30.00 117.00   1.00    4.00    --  103.72 -77.00-120.00   87
 21  ω     51.00 178.00   1.00    4.00    --  103.72  15.00-150.00  127
;
_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      -0.0445973000
_diffrn_orient_matrix_UB_12      -0.0775932000
_diffrn_orient_matrix_UB_13      -0.0402356000
_diffrn_orient_matrix_UB_21      0.0075887000
_diffrn_orient_matrix_UB_22      -0.0611760000
_diffrn_orient_matrix_UB_23      0.0595574000
_diffrn_orient_matrix_UB_31      -0.0930664000
_diffrn_orient_matrix_UB_32      0.0321731000
_diffrn_orient_matrix_UB_33      0.0162513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4072
_reflns_number_total             4687
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.069
_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     361
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.139
_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)+(0.1351P)²+2.5431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.1981
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid body (RIGU) restrains
 P2, F6, F5, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F3, F2, F1, F4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N8(H8), C5(H5), C6(H6), C13(H13), C2(H2), C1(H1A), C11(H11),
 C8(H8A), C12(H12), C16(H16), C17(H17), C7(H7), C19(H19), C22(H22), C18(H18),
 C23(H23), C26(H26), C27(H27), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.75911(4) 0.5000 0.25370(3) 0.0478(2) Uani 1 2 d S T P . .
P1 P 0.25307(10) 0.5000 0.12275(7) 0.0847(5) Uani 1 2 d S TU P . .
P2 P 0.5000 0.21975(10) 0.5000 0.0918(6) Uani 1 2 d S TU P . .
N3 N 0.6837(2) 0.5000 0.32220(14) 0.0471(7) Uani 1 2 d S T P . .
F6 F 0.5000 0.1139(2) 0.5000 0.0971(11) Uani 1 2 d S TU P . .
N6 N 0.8345(2) 0.5000 0.18557(16) 0.0520(8) Uani 1 2 d S T P . .
N2 N 0.74340(17) 0.63130(19) 0.26529(12) 0.0560(6) Uani 1 1 d . . . . .
F5 F 0.4231(2) 0.21986(18) 0.54705(16) 0.1174(12) Uani 1 1 d . U . . .
N7 N 0.8783(2) 0.5000 0.30276(16) 0.0568(8) Uani 1 2 d S T P . .
N5 N 0.6677(2) 0.5000 0.17995(16) 0.0567(8) Uani 1 2 d S T P . .
N1 N 0.76280(19) 0.7084(2) 0.23631(13) 0.0632(7) Uani 1 1 d . . . . .
H1 H 0.7967 0.7121 0.2056 0.076 Uiso 1 1 calc R U . . .
F7 F 0.5000 0.3278(2) 0.5000 0.144(2) Uani 1 2 d S TU P . .
N4 N 0.5776(3) 0.5000 0.16904(18) 0.0679(11) Uani 1 2 d S T P . .
H4 H 0.5415 0.5000 0.1985 0.081 Uiso 1 2 calc R U P . .
C4 C 0.65678(19) 0.5785(2) 0.34564(13) 0.0509(6) Uani 1 1 d . . . . .
N8 N 0.9132(3) 0.5000 0.36440(18) 0.0693(11) Uani 1 2 d S T P . .
H8 H 0.8818 0.5000 0.3966 0.083 Uiso 1 2 calc R U P . .
C14 C 0.9242(3) 0.5000 0.1989(2) 0.0556(9) Uani 1 2 d S T P . .
C3 C 0.6897(2) 0.6547(2) 0.31051(14) 0.0551(7) Uani 1 1 d . . . . .
C15 C 0.9491(3) 0.5000 0.2680(2) 0.0586(10) Uani 1 2 d S T P . .
F8 F 0.5745(3) 0.2191(3) 0.55967(19) 0.1370(12) Uani 1 1 d . U . . .
C10 C 0.7965(3) 0.5000 0.12431(19) 0.0602(11) Uani 1 2 d S T P . .
C9 C 0.6990(3) 0.5000 0.1218(2) 0.0636(11) Uani 1 2 d S T P . .
C5 C 0.6034(2) 0.5807(2) 0.39607(14) 0.0579(7) Uani 1 1 d . . . . .
H5 H 0.5855 0.6352 0.4126 0.069 Uiso 1 1 calc R U . . .
N9 N 0.8040(3) 0.5000 0.4700(2) 0.0914(17) Uani 1 2 d S T P . .
N10 N 0.5391(3) 0.5000 0.7334(2) 0.0919(18) Uani 1 2 d S T P . .
N11 N 0.6178(3) 0.2268(3) 0.86144(18) 0.0900(11) Uani 1 1 d . . . . .
C28 C 0.5249(3) 0.2386(2) 0.97091(17) 0.0696(9) Uani 1 1 d . . . . .
C6 C 0.5778(3) 0.5000 0.4210(2) 0.0598(11) Uani 1 2 d S T P . .
H6 H 0.5427 0.5000 0.4552 0.072 Uiso 1 2 calc R U P . .
F1 F 0.2119(4) 0.5000 0.1894(2) 0.1465(19) Uani 1 2 d S TU P . .
C13 C 0.9807(3) 0.5000 0.1502(2) 0.0659(12) Uani 1 2 d S T P . .
H13 H 1.0428 0.5000 0.1596 0.079 Uiso 1 2 calc R U P . .
C20 C 0.7063(3) 0.5000 0.5774(2) 0.0693(14) Uani 1 2 d S T P . .
C21 C 0.6498(3) 0.5000 0.6327(2) 0.0732(15) Uani 1 2 d S T P . .
C2 C 0.6747(3) 0.7473(3) 0.30964(18) 0.0692(9) Uani 1 1 d . . . . .
H2 H 0.6401 0.7803 0.3358 0.083 Uiso 1 1 calc R U . . .
C1 C 0.7224(3) 0.7795(3) 0.26154(18) 0.0719(9) Uani 1 1 d . . . . .
H1A H 0.7261 0.8393 0.2488 0.086 Uiso 1 1 calc R U . . .
C11 C 0.8517(4) 0.5000 0.0743(2) 0.0730(14) Uani 1 2 d S T P . .
H11 H 0.8265 0.5000 0.0321 0.088 Uiso 1 2 calc R U P . .
C8 C 0.6279(4) 0.5000 0.0744(2) 0.0831(16) Uani 1 2 d S T P . .
H8A H 0.6308 0.5000 0.0304 0.100 Uiso 1 2 calc R U P . .
C12 C 0.9430(4) 0.5000 0.0878(2) 0.0712(13) Uani 1 2 d S T P . .
H12 H 0.9798 0.5000 0.0546 0.085 Uiso 1 2 calc R U P . .
C16 C 1.0290(3) 0.5000 0.3077(3) 0.0753(14) Uani 1 2 d S T P . .
H16 H 1.0873 0.5000 0.2957 0.090 Uiso 1 2 calc R U P . .
F4 F 0.3240(3) 0.4286(4) 0.1527(2) 0.1742(19) Uani 1 1 d . U . . .
C17 C 1.0027(4) 0.5000 0.3688(3) 0.0865(18) Uani 1 2 d S T P . .
H17 H 1.0407 0.5000 0.4065 0.104 Uiso 1 2 calc R U P . .
C7 C 0.5516(4) 0.5000 0.1068(2) 0.0852(17) Uani 1 2 d S T P . .
H7 H 0.4926 0.5000 0.0883 0.102 Uiso 1 2 calc R U P . .
C19 C 0.7309(3) 0.4201(4) 0.54956(19) 0.0924(14) Uani 1 1 d . . . . .
H19 H 0.7150 0.3648 0.5660 0.111 Uiso 1 1 calc R U . . .
C22 C 0.6213(3) 0.4206(4) 0.65898(19) 0.0871(13) Uani 1 1 d . . . . .
H22 H 0.6386 0.3653 0.6432 0.105 Uiso 1 1 calc R U . . .
C18 C 0.7798(3) 0.4242(4) 0.4967(2) 0.0958(15) Uani 1 1 d . . . . .
H18 H 0.7966 0.3701 0.4789 0.115 Uiso 1 1 calc R U . . .
C23 C 0.5670(3) 0.4238(4) 0.7088(2) 0.0975(16) Uani 1 1 d . . . . .
H23 H 0.5492 0.3695 0.7259 0.117 Uiso 1 1 calc R U . . .
C26 C 0.4810(4) 0.2403(4) 0.9097(2) 0.0950(14) Uani 1 1 d . . . . .
H26 H 0.4187 0.2453 0.9040 0.114 Uiso 1 1 calc R U . . .
F2 F 0.1804(3) 0.4343(5) 0.0990(3) 0.237(3) Uani 1 1 d . U . . .
C27 C 0.6165(3) 0.2277(5) 0.9751(3) 0.120(2) Uani 1 1 d . . . . .
H27 H 0.6498 0.2242 1.0148 0.144 Uiso 1 1 calc R U . . .
C24 C 0.5299(4) 0.2345(4) 0.8571(2) 0.1017(15) Uani 1 1 d . . . . .
H24 H 0.4989 0.2360 0.8166 0.122 Uiso 1 1 calc R U . . .
C25 C 0.6585(4) 0.2222(5) 0.9194(3) 0.124(2) Uani 1 1 d . . . . .
H25 H 0.7205 0.2145 0.9233 0.149 Uiso 1 1 calc R U . . .
F3 F 0.2938(4) 0.5000 0.0616(3) 0.263(5) Uani 1 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.911(3) . ?
Fe1 N6 1.905(3) . ?
Fe1 N2 1.978(3) 6_565 ?
Fe1 N2 1.978(3) . ?
Fe1 N7 1.971(4) . ?
Fe1 N5 1.966(4) . ?
P1 F1 1.584(5) . ?
P1 F4 1.585(4) . ?
P1 F4 1.585(4) 6_565 ?
P1 F2 1.509(4) 6_565 ?
P1 F2 1.509(4) . ?
P1 F3 1.473(5) . ?
P2 F6 1.569(4) . ?
P2 F5 1.586(2) 2_656 ?
P2 F5 1.586(2) . ?
P2 F7 1.602(4) . ?
P2 F8 1.595(4) . ?
P2 F8 1.595(4) 2_656 ?
N3 C4 1.341(3) . ?
N3 C4 1.341(3) 6_565 ?
N6 C14 1.344(6) . ?
N6 C10 1.356(6) . ?
N2 N1 1.340(4) . ?
N2 C3 1.347(4) . ?
N7 N8 1.349(5) . ?
N7 C15 1.343(5) . ?
N5 N4 1.344(5) . ?
N5 C9 1.350(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.348(5) . ?
N4 H4 0.8600 . ?
N4 C7 1.328(7) . ?
C4 C3 1.460(4) . ?
C4 C5 1.386(4) . ?
N8 H8 0.8600 . ?
N8 C17 1.332(7) . ?
C14 C15 1.463(6) . ?
C14 C13 1.388(5) . ?
C3 C2 1.391(5) . ?
C15 C16 1.390(7) . ?
C10 C9 1.454(7) . ?
C10 C11 1.396(6) . ?
C9 C8 1.386(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(4) . ?
N9 C18 1.322(6) 6_565 ?
N9 C18 1.322(6) . ?
N10 C23 1.327(6) 6_565 ?
N10 C23 1.327(6) . ?
N11 C24 1.314(7) . ?
N11 C25 1.309(7) . ?
C28 C28 1.491(6) 2_657 ?
C28 C26 1.387(6) . ?
C28 C27 1.374(6) . ?
C6 C5 1.375(4) 6_565 ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.377(7) . ?
C20 C21 1.501(6) . ?
C20 C19 1.386(6) . ?
C20 C19 1.386(6) 6_565 ?
C21 C22 1.385(5) . ?
C21 C22 1.385(5) 6_565 ?
C2 H2 0.9300 . ?
C2 C1 1.376(5) . ?
C1 H1A 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.367(8) . ?
C8 H8A 0.9300 . ?
C8 C7 1.382(8) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.378(7) . ?
C17 H17 0.9300 . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.388(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(5) . ?
C18 H18 0.9300 . ?
C23 H23 0.9300 . ?
C26 H26 0.9300 . ?
C26 C24 1.385(6) . ?
C27 H27 0.9300 . ?
C27 C25 1.383(6) . ?
C24 H24 0.9300 . ?
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
N3 Fe1 N2 79.74(7) . 6_565 ?
N3 Fe1 N2 79.74(7) . . ?
N3 Fe1 N7 100.08(13) . . ?
N3 Fe1 N5 100.23(14) . . ?
N6 Fe1 N3 179.86(15) . . ?
N6 Fe1 N2 100.27(7) . . ?
N6 Fe1 N2 100.27(7) . 6_565 ?
N6 Fe1 N7 79.78(14) . . ?
N6 Fe1 N5 79.91(15) . . ?
N2 Fe1 N2 159.38(14) . 6_565 ?
N7 Fe1 N2 92.73(8) . 6_565 ?
N7 Fe1 N2 92.73(8) . . ?
N5 Fe1 N2 90.87(8) . 6_565 ?
N5 Fe1 N2 90.87(8) . . ?
N5 Fe1 N7 159.69(14) . . ?
F1 P1 F4 87.2(3) . 6_565 ?
F1 P1 F4 87.2(3) . . ?
F4 P1 F4 83.8(4) . 6_565 ?
F2 P1 F1 87.9(3) . . ?
F2 P1 F1 88.0(3) 6_565 . ?
F2 P1 F4 174.8(3) . 6_565 ?
F2 P1 F4 174.8(3) 6_565 . ?
F2 P1 F4 97.7(4) 6_565 6_565 ?
F2 P1 F4 97.7(4) . . ?
F2 P1 F2 80.4(6) . 6_565 ?
F3 P1 F1 178.5(4) . . ?
F3 P1 F4 91.7(3) . . ?
F3 P1 F4 91.7(3) . 6_565 ?
F3 P1 F2 93.2(3) . . ?
F3 P1 F2 93.2(3) . 6_565 ?
F6 P2 F5 90.06(11) . . ?
F6 P2 F5 90.06(11) . 2_656 ?
F6 P2 F7 180.0 . . ?
F6 P2 F8 89.68(15) . 2_656 ?
F6 P2 F8 89.68(15) . . ?
F5 P2 F5 179.9(2) 2_656 . ?
F5 P2 F7 89.94(11) 2_656 . ?
F5 P2 F7 89.94(11) . . ?
F5 P2 F8 90.2(2) 2_656 2_656 ?
F5 P2 F8 90.2(2) . . ?
F5 P2 F8 89.8(2) 2_656 . ?
F5 P2 F8 89.8(2) . 2_656 ?
F8 P2 F7 90.32(15) 2_656 . ?
F8 P2 F7 90.32(15) . . ?
F8 P2 F8 179.4(3) 2_656 . ?
C4 N3 Fe1 119.75(16) 6_565 . ?
C4 N3 Fe1 119.75(16) . . ?
C4 N3 C4 120.5(3) . 6_565 ?
C14 N6 Fe1 119.6(3) . . ?
C14 N6 C10 121.1(4) . . ?
C10 N6 Fe1 119.3(3) . . ?
N1 N2 Fe1 138.6(2) . . ?
N1 N2 C3 105.7(3) . . ?
C3 N2 Fe1 115.2(2) . . ?
N8 N7 Fe1 138.5(3) . . ?
C15 N7 Fe1 115.9(3) . . ?
C15 N7 N8 105.6(4) . . ?
N4 N5 Fe1 138.1(3) . . ?
N4 N5 C9 106.0(4) . . ?
C9 N5 Fe1 115.9(3) . . ?
N2 N1 H1 124.3 . . ?
N2 N1 C1 111.3(3) . . ?
C1 N1 H1 124.3 . . ?
N5 N4 H4 124.4 . . ?
C7 N4 N5 111.2(4) . . ?
C7 N4 H4 124.4 . . ?
N3 C4 C3 111.0(2) . . ?
N3 C4 C5 121.1(3) . . ?
C5 C4 C3 127.9(3) . . ?
N7 N8 H8 124.4 . . ?
C17 N8 N7 111.1(4) . . ?
C17 N8 H8 124.4 . . ?
N6 C14 C15 111.2(3) . . ?
N6 C14 C13 120.8(4) . . ?
C13 C14 C15 128.0(4) . . ?
N2 C3 C4 114.2(3) . . ?
N2 C3 C2 110.5(3) . . ?
C2 C3 C4 135.1(3) . . ?
N7 C15 C14 113.6(4) . . ?
N7 C15 C16 110.5(4) . . ?
C16 C15 C14 135.9(4) . . ?
N6 C10 C9 111.2(3) . . ?
N6 C10 C11 119.3(4) . . ?
C11 C10 C9 129.5(4) . . ?
N5 C9 C10 113.7(4) . . ?
N5 C9 C8 109.9(4) . . ?
C8 C9 C10 136.4(4) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 H5 120.9 . . ?
C18 N9 C18 116.5(5) . 6_565 ?
C23 N10 C23 116.8(5) . 6_565 ?
C25 N11 C24 116.2(4) . . ?
C26 C28 C28 122.1(5) . 2_657 ?
C27 C28 C28 121.4(5) . 2_657 ?
C27 C28 C26 116.2(4) . . ?
C5 C6 C5 120.9(4) 6_565 . ?
C5 C6 H6 119.6 . . ?
C5 C6 H6 119.6 6_565 . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.6(5) . . ?
C12 C13 H13 120.7 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 C21 121.2(2) 6_565 . ?
C19 C20 C19 117.4(5) 6_565 . ?
C22 C21 C20 121.7(3) 6_565 . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 C22 116.5(5) . 6_565 ?
C3 C2 H2 127.5 . . ?
C1 C2 C3 104.9(3) . . ?
C1 C2 H2 127.5 . . ?
N1 C1 C2 107.5(3) . . ?
N1 C1 H1A 126.3 . . ?
C2 C1 H1A 126.3 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C9 C8 H8A 127.5 . . ?
C7 C8 C9 105.0(4) . . ?
C7 C8 H8A 127.5 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C15 C16 H16 127.7 . . ?
C17 C16 C15 104.7(4) . . ?
C17 C16 H16 127.7 . . ?
N8 C17 C16 108.0(5) . . ?
N8 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
N4 C7 C8 107.9(5) . . ?
N4 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C18 118.8(5) . . ?
C18 C19 H19 120.6 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
N9 C18 C19 124.3(5) . . ?
N9 C18 H18 117.9 . . ?
C19 C18 H18 117.9 . . ?
N10 C23 C22 123.5(5) . . ?
N10 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
C28 C26 H26 120.0 . . ?
C24 C26 C28 119.9(5) . . ?
C24 C26 H26 120.0 . . ?
C28 C27 H27 120.5 . . ?
C28 C27 C25 118.9(5) . . ?
C25 C27 H27 120.5 . . ?
N11 C24 C26 123.5(5) . . ?
N11 C24 H24 118.3 . . ?
C26 C24 H24 118.3 . . ?
N11 C25 C27 125.2(5) . . ?
N11 C25 H25 117.4 . . ?
C27 C25 H25 117.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C4 C3 2.2(4) . . . . ?
Fe1 N3 C4 C5 -178.8(2) . . . . ?
Fe1 N6 C14 C15 0.000(0) . . . . ?
Fe1 N6 C14 C13 180.000(0) . . . . ?
Fe1 N6 C10 C9 0.000(0) . . . . ?
Fe1 N6 C10 C11 180.000(0) . . . . ?
Fe1 N2 N1 C1 170.5(3) . . . . ?
Fe1 N2 C3 C4 3.5(3) . . . . ?
Fe1 N2 C3 C2 -173.0(2) . . . . ?
Fe1 N7 N8 C17 180.000(1) . . . . ?
Fe1 N7 C15 C14 0.000(1) . . . . ?
Fe1 N7 C15 C16 180.000(1) . . . . ?
Fe1 N5 N4 C7 180.000(0) . . . . ?
Fe1 N5 C9 C10 0.000(0) . . . . ?
Fe1 N5 C9 C8 180.000(0) . . . . ?
N3 C4 C3 N2 -3.6(4) . . . . ?
N3 C4 C3 C2 171.7(4) . . . . ?
N3 C4 C5 C6 -0.8(5) . . . . ?
N6 C14 C15 N7 0.000(1) . . . . ?
N6 C14 C15 C16 180.000(1) . . . . ?
N6 C14 C13 C12 0.000(1) . . . . ?
N6 C10 C9 N5 0.000(0) . . . . ?
N6 C10 C9 C8 180.000(0) . . . . ?
N6 C10 C11 C12 0.000(0) . . . . ?
N2 N1 C1 C2 0.4(4) . . . . ?
N2 C3 C2 C1 -0.2(4) . . . . ?
N7 N8 C17 C16 0.000(1) . . . . ?
N7 C15 C16 C17 0.000(1) . . . . ?
N5 N4 C7 C8 0.000(0) . . . . ?
N5 C9 C8 C7 0.000(0) . . . . ?
N1 N2 C3 C4 176.9(3) . . . . ?
N1 N2 C3 C2 0.4(4) . . . . ?
N4 N5 C9 C10 180.000(0) . . . . ?
N4 N5 C9 C8 0.000(0) . . . . ?
C4 N3 C4 C3 -176.5(2) 6_565 . . . ?
C4 N3 C4 C5 2.5(6) 6_565 . . . ?
C4 C3 C2 C1 -175.6(4) . . . . ?
C4 C5 C6 C5 -0.8(6) . . . 6_565 ?
N8 N7 C15 C14 180.000(0) . . . . ?
N8 N7 C15 C16 0.000(1) . . . . ?
C14 N6 C10 C9 180.000(0) . . . . ?
C14 N6 C10 C11 0.000(0) . . . . ?
C14 C15 C16 C17 180.000(1) . . . . ?
C14 C13 C12 C11 0.000(0) . . . . ?
C3 N2 N1 C1 -0.5(4) . . . . ?
C3 C4 C5 C6 178.0(3) . . . . ?
C3 C2 C1 N1 -0.1(4) . . . . ?
C15 N7 N8 C17 0.000(1) . . . . ?
C15 C14 C13 C12 180.000(0) . . . . ?
C15 C16 C17 N8 0.000(1) . . . . ?
C10 N6 C14 C15 180.000(0) . . . . ?
C10 N6 C14 C13 0.000(1) . . . . ?
C10 C9 C8 C7 180.000(0) . . . . ?
C10 C11 C12 C13 0.000(0) . . . . ?
C9 N5 N4 C7 0.000(0) . . . . ?
C9 C10 C11 C12 180.000(0) . . . . ?
C9 C8 C7 N4 0.000(0) . . . . ?
C5 C4 C3 N2 177.5(3) . . . . ?
C5 C4 C3 C2 -7.2(6) . . . . ?
C28 C28 C26 C24 -175.9(4) 2_657 . . . ?
C28 C28 C27 C25 175.7(5) 2_657 . . . ?
C28 C26 C24 N11 0.3(9) . . . . ?
C28 C27 C25 N11 0.3(11) . . . . ?
C13 C14 C15 N7 180.000(0) . . . . ?
C13 C14 C15 C16 0.000(1) . . . . ?
C20 C21 C22 C23 -178.0(4) . . . . ?
C20 C19 C18 N9 -0.9(7) . . . . ?
C21 C20 C19 C18 177.2(4) . . . . ?
C21 C22 C23 N10 0.5(7) . . . . ?
C11 C10 C9 N5 180.000(0) . . . . ?
C11 C10 C9 C8 0.000(0) . . . . ?
C19 C20 C21 C22 -1.1(7) 6_565 . . 6_565 ?
C19 C20 C21 C22 1.1(7) . . . . ?
C19 C20 C21 C22 177.0(4) 6_565 . . . ?
C19 C20 C21 C22 -177.0(4) . . . 6_565 ?
C19 C20 C19 C18 1.2(8) 6_565 . . . ?
C22 C21 C22 C23 0.1(7) 6_565 . . . ?
C18 N9 C18 C19 0.5(8) 6_565 . . . ?
C23 N10 C23 C22 -1.2(8) 6_565 . . . ?
C26 C28 C27 C25 2.0(9) . . . . ?
C27 C28 C26 C24 -2.3(8) . . . . ?
C24 N11 C25 C27 -2.3(10) . . . . ?
C25 N11 C24 C26 2.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.229
_oxdiff_exptl_absorpt_empirical_full_min 0.872
####################################################################### 
# 
# 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_ltb-100-002y_130_red1_ref
_database_code_depnum_ccdc_archive 'CCDC 2102728'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(F6 P), 2(C12 H10 N2)'
_chemical_formula_sum            'C46 H38 F12 Fe N14 P2'
_chemical_formula_weight         1132.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C46 H38 P2 F12 N14'
_chemical_oxdiff_usercomment     '130 K'
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8578(5)
_cell_length_b                   10.9457(6)
_cell_length_c                   22.5606(12)
_cell_angle_alpha                100.301(4)
_cell_angle_beta                 91.468(4)
_cell_angle_gamma                93.516(4)
_cell_volume                     2388.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5505
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      71.8230
_cell_measurement_theta_min      3.9550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.045
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 2 9 0.0912
-1 6 -9 0.0761
2 4 9 0.1399
6 -1 -6 0.1321
6 2 2 0.0824
1 -4 -10 0.1315
-2 -5 -8 0.1357
-2 0 -13 0.1207
2 -3 13 0.1223
0 7 -2 0.0738
2 2 12 0.1523
0 -7 1 0.1384
-6 -1 2 0.1450
4 5 -4 0.0623
3 2 -13 0.1302
-2 -1 14 0.1239
-4 4 5 0.0879
6 -3 -1 0.1507
2 -6 -2 0.1474

_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.221
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
-4.6467 2.1675 8.7393 0.9106 0.0728 0.4067
-1.1530 6.0884 -9.3650 0.0790 -0.9932 0.0857
1.8391 4.1471 9.0189 0.0170 0.0001 0.9999
5.7678 -0.8821 -6.3109 -0.9933 -0.0788 -0.0840
5.7481 2.3337 1.7136 -0.7478 -0.0602 0.6611
0.8143 -3.9657 -10.4595 -0.4297 -0.0330 -0.9024
-1.8076 -4.6272 -8.0080 -0.0085 0.0885 -0.9960
-2.3385 0.2627 -13.3023 0.0473 -0.6111 -0.7901
2.0854 -3.1290 13.1793 -0.0703 0.8791 0.4714
0.1481 7.0792 -2.4990 0.0633 -0.7852 0.6160
2.2952 1.5725 12.1940 -0.0294 0.3873 0.9215
-0.4204 -6.9967 0.9255 -0.0573 0.7080 -0.7039
-6.2333 -1.1475 1.5872 0.9152 0.0732 -0.3963
4.0151 5.1928 -3.8627 -0.5645 -0.5948 0.5723
2.9060 2.2550 -12.9075 -0.6638 -0.7009 -0.2612
-2.3880 -1.3931 13.6999 0.6235 0.6586 0.4212
-4.4980 4.3651 4.8289 0.8455 -0.2981 0.4429
6.0263 -2.7172 -0.7174 -0.9425 0.3330 0.0273
2.0815 -6.4550 -2.3563 -0.4820 0.5620 -0.6722

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17689
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.052
_diffrn_reflns_theta_min         3.986
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -2.00   1.00    1.50    --  -41.91 125.00-180.00   90
  2  ω    -92.00  -2.00   1.00    1.50    --  -41.91 125.00 -90.00   90
  3  ω   -108.00 -29.00   1.00    1.50    --  -41.91 -38.00 120.00   79
  4  ω   -115.00 -17.00   1.00    1.50    --  -41.91 -38.00  30.00   98
  5  ω     58.00  98.00   1.00    1.50    --   41.91-125.00   0.00   40
  6  ω     40.00 123.00   1.00    6.00    --  103.72 -61.00   0.00   83
  7  ω     78.00 167.00   1.00    6.00    --  103.72  45.00   0.00   89
  8  ω     78.00 108.00   1.00    6.00    --  103.72 -94.00  30.00   30
  9  ω    140.00 166.00   1.00    6.00    --  103.72  45.00-180.00   26
 10  ω     28.00  77.00   1.00    6.00    --  103.72 -77.00 -30.00   49
 11  ω     27.00 132.00   1.00    6.00    --  103.72 -30.00-180.00  105
 12  ω     92.00 117.00   1.00    6.00    --  103.72-125.00 -30.00   25
 13  ω     41.00 103.00   1.00    6.00    --  103.72-125.00-180.00   62
 14  ω     29.00 136.00   1.00    6.00    --  103.72 -77.00-180.00  107
 15  ω     35.00  62.00   1.00    6.00    --  103.72 -94.00  30.00   27
 16  ω     36.00  63.00   1.00    6.00    --  103.72-125.00-150.00   27
 17  ω     91.00 118.00   1.00    6.00    --  103.72-125.00-150.00   27
 18  ω     84.00 118.00   1.00    6.00    --  103.72-125.00  30.00   34
 19  ω     22.00 155.00   1.00    6.00    --  103.72 -15.00   0.00  133
;
_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      -0.1448020000
_diffrn_orient_matrix_UB_12      0.0198382000
_diffrn_orient_matrix_UB_13      0.0222892000
_diffrn_orient_matrix_UB_21      0.0165385000
_diffrn_orient_matrix_UB_22      -0.0967436000
_diffrn_orient_matrix_UB_23      0.0411208000
_diffrn_orient_matrix_UB_31      0.0575138000
_diffrn_orient_matrix_UB_32      0.1039383000
_diffrn_orient_matrix_UB_33      0.0513410000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7539
_reflns_number_total             9136
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.440
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9136
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0693
_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)+(0.1178P)²+0.3475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1905
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N11A-C23A \\sim N11B-C24B
 with sigma of 0.02
 N11A-C24A \\sim N11B-C23B
 with sigma of 0.02
 N12A-C33A \\sim N12B-C34B
 with sigma of 0.02
 N12A-C34A \\sim N12B-C33B
 with sigma of 0.02
 C27A-C25A \\sim C27B-C26B
 with sigma of 0.02
 C27A-C26A \\sim C27B-C25B
 with sigma of 0.02
 C27A-C28A \\sim C27B-C28B
 with sigma of 0.02
 C23A-C25A \\sim C24B-C26B
 with sigma of 0.02
 C33A-C31A \\sim C34B-C32B
 with sigma of 0.02
 C34A-C32A \\sim C33B-C31B
 with sigma of 0.02
 C32A-C30A \\sim C31B-C30B
 with sigma of 0.02
 C24A-C26A \\sim C23B-C25B
 with sigma of 0.02
 C30A-C31A \\sim C30B-C32B
 with sigma of 0.02
 C30A-C29A \\sim C30B-C29B
 with sigma of 0.02
 C28A-C29A \\sim C28B-C29B
 with sigma of 0.02
 N11A-C25A \\sim N11B-C26B
 with sigma of 0.04
 N11A-C26A \\sim N11B-C25B
 with sigma of 0.04
 N12A-C32A \\sim N12B-C31B
 with sigma of 0.04
 N12A-C31A \\sim N12B-C32B
 with sigma of 0.04
 C27A-C23A \\sim C27B-C24B
 with sigma of 0.04
 C27A-C24A \\sim C27B-C23B
 with sigma of 0.04
 C27A-C29A \\sim C27B-C29B
 with sigma of 0.04
 C23A-C24A \\sim C24B-C23B
 with sigma of 0.04
 C25A-C26A \\sim C26B-C25B
 with sigma of 0.04
 C25A-C28A \\sim C26B-C28B
 with sigma of 0.04
 C33A-C34A \\sim C34B-C33B
 with sigma of 0.04
 C33A-C30A \\sim C34B-C30B
 with sigma of 0.04
 C34A-C30A \\sim C33B-C30B
 with sigma of 0.04
 C32A-C31A \\sim C31B-C32B
 with sigma of 0.04
 C32A-C29A \\sim C31B-C29B
 with sigma of 0.04
 C30A-C28A \\sim C30B-C28B
 with sigma of 0.04
 C26A-C28A \\sim C25B-C28B
 with sigma of 0.04
 C31A-C29A \\sim C32B-C29B
 with sigma of 0.04
 N11B-C23B \\sim N11B-C24B
 with sigma of 0.02
 C33B-C31B \\sim C34B-C32B
 with sigma of 0.02
 C27B-C25B \\sim C27B-C26B
 with sigma of 0.02
 C30B-C32B \\sim C31B-C30B
 with sigma of 0.02
 N12B-C33B \\sim N12B-C34B
 with sigma of 0.02
 C25B-C23B \\sim C26B-C24B
 with sigma of 0.02
3. Restrained planarity
 C26B, C27B, C25B, C23B, N11B, C24B
 with sigma of 0.1
 C27B, C25B, C23B, N11B, C24B, C26B
 with sigma of 0.001
 C34B, N12B, C33B, C31B, C30B, C32B
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C28A) = Uanis(N11A) = Uanis(C23A) = Uanis(C24A) = Uanis(C25A) =
Uanis(C26A) = Uanis(C27A) = Uanis(C29A) = Uanis(C30A) = Uanis(C32A) =
Uanis(C31A) = Uanis(C34A) = Uanis(C33A) = Uanis(N12A) = Uanis(C28B) =
Uanis(C26B) = Uanis(C25B) = Uanis(C27B) = Uanis(C24B) = Uanis(C23B) =
Uanis(C29B) = Uanis(N11B) = Uanis(C30B) = Uanis(C31B) = Uanis(C32B) =
Uanis(C33B) = Uanis(C34B) = Uanis(N12B)
5. Others
 Sof(C29B)=Sof(H29B)=Sof(N11B)=Sof(C24B)=Sof(H24B)=Sof(C23B)=Sof(H23B)=
 Sof(C26B)=Sof(H26B)=Sof(C25B)=Sof(H25B)=Sof(C27B)=Sof(C28B)=Sof(H28B)=
 Sof(C30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=
 Sof(C34B)=Sof(H34B)=Sof(N12B)=1-FVAR(1)
 Sof(N11A)=Sof(N12A)=Sof(C27A)=Sof(C23A)=Sof(H23A)=Sof(C25A)=Sof(H25A)=
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C32A)=Sof(H32A)=Sof(C24A)=
 Sof(H24A)=Sof(C30A)=Sof(C26A)=Sof(H26A)=Sof(C31A)=Sof(H31A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N10(H10), N5(H5), N6(H6), N1(H1), C7(H7), C16(H16), C6(H6a), C2(H2), C22(H22),
  C12(H12), C43(H43), C13(H13), C18(H18), C41(H41), C21(H21), C1(H1a),
 C10(H10a), C40(H40), C5(H5a), C45(H45), C46(H46), C17(H17), C44(H44), C38(H38),
  C36(H36), C37(H37), C23A(H23A), C11(H11), C25A(H25A), C33A(H33A), C34A(H34A),
 C32A(H32A), C24A(H24A), C35(H35), C26A(H26A), C31A(H31A), C28A(H28A),
 C29A(H29A), C29B(H29B), C24B(H24B), C23B(H23B), C26B(H26B), C25B(H25B),
 C28B(H28B), C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.28488(5) 0.50628(4) 0.25763(2) 0.02680(16) Uani 1 1 d . . . . .
P2 P 0.19565(9) 0.93594(8) 0.61766(4) 0.0343(2) Uani 1 1 d . . . . .
P1 P 0.26525(10) 0.84548(9) 0.05184(5) 0.0416(2) Uani 1 1 d . . . . .
F5 F 0.1512(3) 0.7438(2) 0.06291(12) 0.0529(6) Uani 1 1 d . . . . .
F12 F 0.2738(3) 0.8519(3) 0.56626(11) 0.0578(7) Uani 1 1 d . . . . .
F2 F 0.3806(3) 0.9463(2) 0.03998(14) 0.0622(7) Uani 1 1 d . . . . .
N8 N 0.3638(3) 0.4098(2) 0.18829(12) 0.0288(6) Uani 1 1 d . . . . .
F9 F 0.1171(3) 1.0208(2) 0.66943(11) 0.0557(6) Uani 1 1 d . . . . .
N7 N 0.1616(3) 0.3503(2) 0.24573(12) 0.0308(6) Uani 1 1 d . . . . .
N10 N 0.4926(3) 0.7351(3) 0.26902(13) 0.0328(6) Uani 1 1 d . . . . .
H10 H 0.4597 0.7824 0.2991 0.039 Uiso 1 1 calc R U . . .
N5 N 0.4868(3) 0.3641(3) 0.32344(13) 0.0331(6) Uani 1 1 d . . . . .
H5 H 0.5231 0.3224 0.2926 0.040 Uiso 1 1 calc R U . . .
N9 N 0.4366(3) 0.6228(2) 0.24284(12) 0.0284(5) Uani 1 1 d . . . . .
N4 N 0.3938(3) 0.4470(2) 0.32035(12) 0.0294(6) Uani 1 1 d . . . . .
N3 N 0.2161(3) 0.6023(2) 0.32962(12) 0.0288(6) Uani 1 1 d . . . . .
F11 F 0.1181(3) 0.9943(3) 0.56743(12) 0.0635(7) Uani 1 1 d . . . . .
F3 F 0.2439(3) 0.7974(3) -0.01838(13) 0.0727(9) Uani 1 1 d . . . . .
N6 N 0.0591(3) 0.3012(3) 0.27334(12) 0.0318(6) Uani 1 1 d . . . . .
H6 H 0.0179 0.3407 0.3033 0.038 Uiso 1 1 calc R U . . .
N11A N 0.8425(5) 0.5567(4) -0.0653(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
F1 F 0.1528(3) 0.9441(3) 0.04958(18) 0.0762(9) Uani 1 1 d . . . . .
N2 N 0.1485(3) 0.6017(2) 0.22228(12) 0.0300(6) Uani 1 1 d . . . . .
F4 F 0.3795(3) 0.7507(3) 0.05508(19) 0.0790(10) Uani 1 1 d . . . . .
N14 N 0.8884(3) 0.4528(3) 0.34892(14) 0.0376(7) Uani 1 1 d . . . . .
N1 N 0.1004(3) 0.6133(3) 0.16766(12) 0.0335(6) Uani 1 1 d . . . . .
H1 H 0.1229 0.5692 0.1344 0.040 Uiso 1 1 calc R U . . .
N13 N 0.6321(3) 1.0936(3) 0.65086(15) 0.0385(7) Uani 1 1 d . . . . .
F6 F 0.2850(4) 0.8979(4) 0.12224(14) 0.0822(10) Uani 1 1 d . . . . .
N12A N 0.6018(4) 1.2209(4) 0.22839(18) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
F10 F 0.3117(3) 1.0443(3) 0.62197(16) 0.0757(9) Uani 1 1 d . . . . .
C15 C 0.3101(4) 0.2932(3) 0.16638(15) 0.0316(7) Uani 1 1 d . . . . .
C14 C 0.1976(4) 0.2589(3) 0.20144(15) 0.0310(7) Uani 1 1 d . . . . .
C20 C 0.5182(3) 0.5798(3) 0.19797(14) 0.0306(7) Uani 1 1 d . . . . .
C42 C 0.7786(4) 0.6423(3) 0.43143(16) 0.0334(7) Uani 1 1 d . . . . .
C4 C 0.1250(3) 0.6866(3) 0.32501(15) 0.0299(6) Uani 1 1 d . . . . .
F8 F 0.2691(4) 0.8768(3) 0.66734(13) 0.0827(11) Uani 1 1 d . . . . .
C9 C 0.3646(4) 0.4927(3) 0.37789(15) 0.0316(7) Uani 1 1 d . . . . .
F7 F 0.0739(4) 0.8312(3) 0.61241(17) 0.0762(9) Uani 1 1 d . . . . .
C19 C 0.4741(4) 0.4560(3) 0.16419(15) 0.0321(7) Uani 1 1 d . . . . .
C7 C 0.2228(4) 0.6595(3) 0.43680(15) 0.0329(7) Uani 1 1 d . . . . .
H7 H 0.2565 0.6495 0.4744 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0871(3) 0.6855(3) 0.26214(15) 0.0313(7) Uani 1 1 d . . . . .
C16 C 0.3656(4) 0.2202(3) 0.11703(15) 0.0340(7) Uani 1 1 d . . . . .
H16 H 0.3284 0.1402 0.1019 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1277(4) 0.7466(3) 0.43192(15) 0.0341(7) Uani 1 1 d . . . . .
H6A H 0.0977 0.7954 0.4666 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2663(3) 0.5876(3) 0.38430(14) 0.0299(6) Uani 1 1 d . . . . .
C2 C -0.0001(4) 0.7522(3) 0.23203(16) 0.0366(7) Uani 1 1 d . . . . .
H2 H -0.0540 0.8153 0.2488 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6064(4) 0.7631(3) 0.24199(16) 0.0366(7) Uani 1 1 d . . . . .
H22 H 0.6619 0.8361 0.2524 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0292(4) 0.1809(3) 0.24778(16) 0.0354(7) Uani 1 1 d . . . . .
H12 H -0.0388 0.1281 0.2592 0.043 Uiso 1 1 calc R U . . .
C43 C 0.8497(4) 0.5497(3) 0.45062(16) 0.0362(7) Uani 1 1 d . . . . .
H43 H 0.8624 0.5492 0.4916 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1167(4) 0.1503(3) 0.20194(15) 0.0346(7) Uani 1 1 d . . . . .
H13 H 0.1211 0.0736 0.1767 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5350(4) 0.3874(3) 0.11514(15) 0.0351(7) Uani 1 1 d . . . . .
H18 H 0.6121 0.4196 0.0989 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7225(4) 0.8919(3) 0.57085(16) 0.0348(7) Uani 1 1 d . . . . .
C41 C 0.7303(4) 0.7487(3) 0.47244(17) 0.0363(7) Uani 1 1 d . . . . .
H41 H 0.6679 0.7961 0.4568 0.044 Uiso 1 1 calc R U . . .
C21 C 0.6277(4) 0.6653(3) 0.19604(16) 0.0368(7) Uani 1 1 d . . . . .
H21 H 0.6991 0.6582 0.1697 0.044 Uiso 1 1 calc R U . . .
C1 C 0.0121(4) 0.7032(3) 0.17175(16) 0.0363(7) Uani 1 1 d . . . . .
H1A H -0.0329 0.7279 0.1396 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4398(4) 0.4358(3) 0.41736(16) 0.0350(7) Uani 1 1 d . . . . .
H10A H 0.4385 0.4497 0.4592 0.042 Uiso 1 1 calc R U . . .
C40 C 0.7688(4) 0.7831(3) 0.53023(16) 0.0372(8) Uani 1 1 d . . . . .
H40 H 0.8296 0.7347 0.5462 0.045 Uiso 1 1 calc R U . . .
C5 C 0.0776(4) 0.7610(3) 0.37607(16) 0.0338(7) Uani 1 1 d . . . . .
H5A H 0.0140 0.8188 0.3725 0.041 Uiso 1 1 calc R U . . .
C45 C 0.9016(4) 0.4582(3) 0.40836(17) 0.0392(8) Uani 1 1 d . . . . .
H45 H 0.9483 0.3969 0.4222 0.047 Uiso 1 1 calc R U . . .
C27A C 0.7630(5) 0.7426(4) 0.0273(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
C46 C 0.8144(4) 0.5389(3) 0.33054(16) 0.0376(8) Uani 1 1 d . . . . .
H46 H 0.8006 0.5354 0.2893 0.045 Uiso 1 1 calc R U . . .
C17 C 0.4769(4) 0.2691(3) 0.09116(15) 0.0363(8) Uani 1 1 d . . . . .
H17 H 0.5134 0.2228 0.0574 0.044 Uiso 1 1 calc R U . . .
C44 C 0.7573(4) 0.6326(3) 0.36949(16) 0.0362(7) Uani 1 1 d . . . . .
H44 H 0.7051 0.6887 0.3544 0.043 Uiso 1 1 calc R U . . .
C38 C 0.6507(4) 0.9815(3) 0.55014(17) 0.0370(7) Uani 1 1 d . . . . .
H38 H 0.6333 0.9767 0.5091 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6050(4) 1.0786(3) 0.59153(17) 0.0379(8) Uani 1 1 d . . . . .
H36 H 0.5529 1.1360 0.5773 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7511(4) 0.9079(4) 0.63244(18) 0.0428(8) Uani 1 1 d . . . . .
H37 H 0.8006 0.8505 0.6481 0.051 Uiso 1 1 calc R U . . .
C23A C 0.9124(5) 0.6682(4) -0.0512(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
H23A H 0.9889 0.6828 -0.0729 0.047 Uiso 0.814(4) 1 calc R U P A 1
C11 C 0.5163(4) 0.3544(3) 0.38060(16) 0.0364(7) Uani 1 1 d . . . . .
H11 H 0.5774 0.3021 0.3932 0.044 Uiso 1 1 calc R U . . .
C25A C 0.8760(5) 0.7627(4) -0.0057(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
H25A H 0.9270 0.8385 0.0024 0.047 Uiso 0.814(4) 1 calc R U P A 1
C33A C 0.7134(5) 1.2484(4) 0.2000(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
H33A H 0.7560 1.3278 0.2106 0.047 Uiso 0.814(4) 1 calc R U P A 1
C34A C 0.5402(5) 1.1068(4) 0.2130(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
H34A H 0.4621 1.0863 0.2324 0.047 Uiso 0.814(4) 1 calc R U P A 1
C32A C 0.5908(5) 1.0185(4) 0.1686(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
H32A H 0.5454 0.9402 0.1587 0.047 Uiso 0.814(4) 1 calc R U P A 1
C24A C 0.7357(5) 0.5365(5) -0.0326(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
H24A H 0.6876 0.4592 -0.0412 0.047 Uiso 0.814(4) 1 calc R U P A 1
C30A C 0.7073(5) 1.0442(4) 0.1387(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
C35 C 0.7054(4) 1.0098(4) 0.67052(17) 0.0414(8) Uani 1 1 d . . . . .
H35 H 0.7270 1.0200 0.7116 0.050 Uiso 1 1 calc R U . . .
C26A C 0.6928(5) 0.6256(4) 0.0137(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
H26A H 0.6178 0.6075 0.0356 0.047 Uiso 0.814(4) 1 calc R U P A 1
C31A C 0.7697(5) 1.1630(4) 0.1547(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
H31A H 0.8476 1.1858 0.1358 0.047 Uiso 0.814(4) 1 calc R U P A 1
C28A C 0.7100(5) 0.8361(4) 0.0738(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
H28A H 0.6312 0.8132 0.0921 0.047 Uiso 0.814(4) 1 calc R U P A 1
C29A C 0.7655(5) 0.9525(4) 0.0926(2) 0.0394(3) Uani 0.814(4) 1 d D . P A 1
H29A H 0.8453 0.9761 0.0752 0.047 Uiso 0.814(4) 1 calc R U P A 1
C29B C 0.6795(19) 0.8983(16) 0.0974(8) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
H29B H 0.6080 0.8374 0.0904 0.047 Uiso 0.186(4) 1 calc R U P A 2
N11B N 0.8473(15) 0.5470(15) -0.0635(7) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
C24B C 0.7520(16) 0.5451(16) -0.0226(6) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
H24B H 0.6992 0.4715 -0.0232 0.047 Uiso 0.186(4) 1 calc R U P A 2
C23B C 0.9241(10) 0.6498(11) -0.0641(4) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
H23B H 0.9903 0.6506 -0.0927 0.047 Uiso 0.186(4) 1 calc R U P A 2
C26B C 0.7278(14) 0.6491(13) 0.0211(6) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
H26B H 0.6606 0.6451 0.0490 0.047 Uiso 0.186(4) 1 calc R U P A 2
C25B C 0.9066(7) 0.7577(9) -0.0221(3) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
H25B H 0.9614 0.8295 -0.0230 0.047 Uiso 0.186(4) 1 calc R U P A 2
C27B C 0.8079(9) 0.7589(10) 0.0212(4) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
C28B C 0.7913(19) 0.8757(15) 0.0646(8) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
H28B H 0.8623 0.9371 0.0697 0.047 Uiso 0.186(4) 1 calc R U P A 2
C30B C 0.6593(15) 1.0091(13) 0.1428(6) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
C31B C 0.7421(16) 1.1172(13) 0.1496(6) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
H31B H 0.8162 1.1176 0.1249 0.047 Uiso 0.186(4) 1 calc R U P A 2
C32B C 0.5503(16) 1.0142(13) 0.1810(5) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
H32B H 0.4876 0.9470 0.1805 0.047 Uiso 0.186(4) 1 calc R U P A 2
C33B C 0.7238(11) 1.2258(11) 0.1905(4) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
H33B H 0.7853 1.2942 0.1917 0.047 Uiso 0.186(4) 1 calc R U P A 2
C34B C 0.5419(11) 1.1292(10) 0.2206(4) 0.0394(3) Uani 0.186(4) 1 d D . P A 2
H34B H 0.4688 1.1319 0.2459 0.047 Uiso 0.186(4) 1 calc R U P A 2
N12B N 0.6216(8) 1.2348(9) 0.2276(3) 0.0394(3) Uani 0.186(4) 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 N8 1.934(3) . ?
Fe1 N7 2.007(3) . ?
Fe1 N9 1.980(3) . ?
Fe1 N4 1.978(3) . ?
Fe1 N3 1.933(3) . ?
Fe1 N2 1.987(3) . ?
P2 F12 1.593(2) . ?
P2 F9 1.604(2) . ?
P2 F11 1.597(3) . ?
P2 F10 1.585(3) . ?
P2 F8 1.573(3) . ?
P2 F7 1.596(3) . ?
P1 F5 1.589(3) . ?
P1 F2 1.597(3) . ?
P1 F3 1.582(3) . ?
P1 F1 1.600(3) . ?
P1 F4 1.587(3) . ?
P1 F6 1.592(3) . ?
N8 C15 1.353(4) . ?
N8 C19 1.339(5) . ?
N7 N6 1.335(4) . ?
N7 C14 1.353(4) . ?
N10 H10 0.8600 . ?
N10 N9 1.343(4) . ?
N10 C22 1.336(5) . ?
N5 H5 0.8600 . ?
N5 N4 1.338(4) . ?
N5 C11 1.339(5) . ?
N9 C20 1.346(4) . ?
N4 C9 1.350(4) . ?
N3 C4 1.341(4) . ?
N3 C8 1.357(4) . ?
N6 H6 0.8600 . ?
N6 C12 1.351(4) . ?
N11A C23A 1.346(6) . ?
N11A C24A 1.331(6) . ?
N2 N1 1.339(4) . ?
N2 C3 1.348(4) . ?
N14 C45 1.334(5) . ?
N14 C46 1.342(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.345(4) . ?
N13 C36 1.337(5) . ?
N13 C35 1.331(5) . ?
N12A C33A 1.333(6) . ?
N12A C34A 1.338(6) . ?
C15 C14 1.448(5) . ?
C15 C16 1.395(4) . ?
C14 C13 1.392(5) . ?
C20 C19 1.466(5) . ?
C20 C21 1.391(5) . ?
C42 C43 1.391(5) . ?
C42 C41 1.465(5) . ?
C42 C44 1.392(5) . ?
C4 C3 1.456(5) . ?
C4 C5 1.395(4) . ?
C9 C8 1.455(5) . ?
C9 C10 1.397(5) . ?
C19 C18 1.393(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.393(5) . ?
C7 C8 1.393(4) . ?
C3 C2 1.399(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C6 H6A 0.9300 . ?
C6 C5 1.380(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.381(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.380(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(5) . ?
C43 H43 0.9300 . ?
C43 C45 1.385(5) . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.393(5) . ?
C39 C40 1.472(5) . ?
C39 C38 1.382(5) . ?
C39 C37 1.389(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.329(5) . ?
C21 H21 0.9300 . ?
C1 H1A 0.9300 . ?
C10 H10A 0.9300 . ?
C10 C11 1.378(5) . ?
C40 H40 0.9300 . ?
C5 H5A 0.9300 . ?
C45 H45 0.9300 . ?
C27A C25A 1.383(7) . ?
C27A C26A 1.397(6) . ?
C27A C28A 1.460(6) . ?
C46 H46 0.9300 . ?
C46 C44 1.383(5) . ?
C17 H17 0.9300 . ?
C44 H44 0.9300 . ?
C38 H38 0.9300 . ?
C38 C36 1.390(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C35 1.387(5) . ?
C23A H23A 0.9300 . ?
C23A C25A 1.392(6) . ?
C11 H11 0.9300 . ?
C25A H25A 0.9300 . ?
C33A H33A 0.9300 . ?
C33A C31A 1.406(6) . ?
C34A H34A 0.9300 . ?
C34A C32A 1.387(6) . ?
C32A H32A 0.9300 . ?
C32A C30A 1.386(7) . ?
C24A H24A 0.9300 . ?
C24A C26A 1.389(6) . ?
C30A C31A 1.386(6) . ?
C30A C29A 1.466(6) . ?
C35 H35 0.9300 . ?
C26A H26A 0.9300 . ?
C31A H31A 0.9300 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.347(6) . ?
C29A H29A 0.9300 . ?
C29B H29B 0.9300 . ?
C29B C28B 1.354(17) . ?
C29B C30B 1.468(14) . ?
N11B C24B 1.335(14) . ?
N11B C23B 1.320(14) . ?
C24B H24B 0.9300 . ?
C24B C26B 1.403(14) . ?
C23B H23B 0.9300 . ?
C23B C25B 1.398(11) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.396(13) . ?
C25B H25B 0.9300 . ?
C25B C27B 1.395(10) . ?
C27B C28B 1.486(14) . ?
C28B H28B 0.9300 . ?
C30B C31B 1.378(14) . ?
C30B C32B 1.391(14) . ?
C31B H31B 0.9300 . ?
C31B C33B 1.393(13) . ?
C32B H32B 0.9300 . ?
C32B C34B 1.416(13) . ?
C33B H33B 0.9300 . ?
C33B N12B 1.324(11) . ?
C34B H34B 0.9300 . ?
C34B N12B 1.339(11) . ?

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
N8 Fe1 N7 79.47(12) . . ?
N8 Fe1 N9 78.94(11) . . ?
N8 Fe1 N4 97.40(11) . . ?
N8 Fe1 N2 104.08(11) . . ?
N9 Fe1 N7 158.41(11) . . ?
N9 Fe1 N2 92.03(12) . . ?
N4 Fe1 N7 90.86(11) . . ?
N4 Fe1 N9 91.82(12) . . ?
N4 Fe1 N2 158.52(11) . . ?
N3 Fe1 N8 176.56(12) . . ?
N3 Fe1 N7 102.02(12) . . ?
N3 Fe1 N9 99.53(11) . . ?
N3 Fe1 N4 79.52(11) . . ?
N3 Fe1 N2 79.00(11) . . ?
N2 Fe1 N7 93.27(12) . . ?
F12 P2 F9 179.91(19) . . ?
F12 P2 F11 89.78(14) . . ?
F12 P2 F7 90.83(17) . . ?
F11 P2 F9 90.22(14) . . ?
F10 P2 F12 90.46(17) . . ?
F10 P2 F9 89.45(16) . . ?
F10 P2 F11 88.90(19) . . ?
F10 P2 F7 177.3(2) . . ?
F8 P2 F12 90.58(15) . . ?
F8 P2 F9 89.42(15) . . ?
F8 P2 F11 178.8(2) . . ?
F8 P2 F10 92.3(2) . . ?
F8 P2 F7 90.1(2) . . ?
F7 P2 F9 89.27(16) . . ?
F7 P2 F11 88.74(19) . . ?
F5 P1 F2 179.22(16) . . ?
F5 P1 F1 90.48(15) . . ?
F5 P1 F6 91.66(17) . . ?
F2 P1 F1 90.01(16) . . ?
F3 P1 F5 89.07(15) . . ?
F3 P1 F2 90.32(16) . . ?
F3 P1 F1 90.4(2) . . ?
F3 P1 F4 90.6(2) . . ?
F3 P1 F6 178.2(2) . . ?
F4 P1 F5 90.73(15) . . ?
F4 P1 F2 88.79(16) . . ?
F4 P1 F1 178.43(18) . . ?
F4 P1 F6 91.1(2) . . ?
F6 P1 F2 88.97(17) . . ?
F6 P1 F1 87.9(2) . . ?
C15 N8 Fe1 119.2(2) . . ?
C19 N8 Fe1 120.2(2) . . ?
C19 N8 C15 120.6(3) . . ?
N6 N7 Fe1 138.6(2) . . ?
N6 N7 C14 106.4(3) . . ?
C14 N7 Fe1 114.5(2) . . ?
N9 N10 H10 124.6 . . ?
C22 N10 H10 124.6 . . ?
C22 N10 N9 110.7(3) . . ?
N4 N5 H5 124.3 . . ?
N4 N5 C11 111.4(3) . . ?
C11 N5 H5 124.3 . . ?
N10 N9 Fe1 137.5(2) . . ?
N10 N9 C20 106.1(3) . . ?
C20 N9 Fe1 116.0(2) . . ?
N5 N4 Fe1 138.1(2) . . ?
N5 N4 C9 106.0(3) . . ?
C9 N4 Fe1 115.7(2) . . ?
C4 N3 Fe1 119.9(2) . . ?
C4 N3 C8 120.9(3) . . ?
C8 N3 Fe1 119.1(2) . . ?
N7 N6 H6 124.7 . . ?
N7 N6 C12 110.7(3) . . ?
C12 N6 H6 124.7 . . ?
C24A N11A C23A 117.5(5) . . ?
N1 N2 Fe1 138.4(2) . . ?
N1 N2 C3 106.0(3) . . ?
C3 N2 Fe1 115.4(2) . . ?
C45 N14 C46 116.4(3) . . ?
N2 N1 H1 124.5 . . ?
N2 N1 C1 111.1(3) . . ?
C1 N1 H1 124.5 . . ?
C35 N13 C36 117.6(3) . . ?
C33A N12A C34A 118.4(4) . . ?
N8 C15 C14 111.6(3) . . ?
N8 C15 C16 120.8(3) . . ?
C16 C15 C14 127.6(3) . . ?
N7 C14 C15 115.0(3) . . ?
N7 C14 C13 109.9(3) . . ?
C13 C14 C15 135.0(3) . . ?
N9 C20 C19 114.2(3) . . ?
N9 C20 C21 110.4(3) . . ?
C21 C20 C19 135.4(3) . . ?
C43 C42 C41 123.6(3) . . ?
C43 C42 C44 116.7(3) . . ?
C44 C42 C41 119.7(3) . . ?
N3 C4 C3 110.8(3) . . ?
N3 C4 C5 121.3(3) . . ?
C5 C4 C3 127.9(3) . . ?
N4 C9 C8 114.5(3) . . ?
N4 C9 C10 110.0(3) . . ?
C10 C9 C8 135.6(3) . . ?
N8 C19 C20 110.5(3) . . ?
N8 C19 C18 121.4(3) . . ?
C18 C19 C20 128.0(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C8 C7 C6 118.7(3) . . ?
N2 C3 C4 114.6(3) . . ?
N2 C3 C2 110.4(3) . . ?
C2 C3 C4 135.0(3) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6A 119.8 . . ?
N3 C8 C9 110.9(3) . . ?
N3 C8 C7 120.3(3) . . ?
C7 C8 C9 128.8(3) . . ?
C3 C2 H2 127.8 . . ?
C1 C2 C3 104.4(3) . . ?
C1 C2 H2 127.8 . . ?
N10 C22 H22 125.8 . . ?
N10 C22 C21 108.4(3) . . ?
C21 C22 H22 125.8 . . ?
N6 C12 H12 126.0 . . ?
N6 C12 C13 108.0(3) . . ?
C13 C12 H12 126.0 . . ?
C42 C43 H43 120.2 . . ?
C45 C43 C42 119.6(3) . . ?
C45 C43 H43 120.2 . . ?
C14 C13 H13 127.5 . . ?
C12 C13 C14 105.0(3) . . ?
C12 C13 H13 127.5 . . ?
C19 C18 H18 121.0 . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 H18 121.0 . . ?
C38 C39 C40 122.5(3) . . ?
C38 C39 C37 117.6(3) . . ?
C37 C39 C40 120.0(3) . . ?
C42 C41 H41 117.4 . . ?
C40 C41 C42 125.1(3) . . ?
C40 C41 H41 117.4 . . ?
C20 C21 H21 127.8 . . ?
C22 C21 C20 104.4(3) . . ?
C22 C21 H21 127.8 . . ?
N1 C1 C2 108.1(3) . . ?
N1 C1 H1A 126.0 . . ?
C2 C1 H1A 126.0 . . ?
C9 C10 H10A 127.6 . . ?
C11 C10 C9 104.8(3) . . ?
C11 C10 H10A 127.6 . . ?
C39 C40 H40 117.6 . . ?
C41 C40 C39 124.9(3) . . ?
C41 C40 H40 117.6 . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5A 120.8 . . ?
N14 C45 C43 123.8(3) . . ?
N14 C45 H45 118.1 . . ?
C43 C45 H45 118.1 . . ?
C25A C27A C26A 117.4(4) . . ?
C25A C27A C28A 124.6(4) . . ?
C26A C27A C28A 118.0(4) . . ?
N14 C46 H46 118.2 . . ?
N14 C46 C44 123.7(3) . . ?
C44 C46 H46 118.2 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C42 C44 H44 120.2 . . ?
C46 C44 C42 119.7(3) . . ?
C46 C44 H44 120.2 . . ?
C39 C38 H38 120.4 . . ?
C39 C38 C36 119.1(4) . . ?
C36 C38 H38 120.4 . . ?
N13 C36 C38 123.2(4) . . ?
N13 C36 H36 118.4 . . ?
C38 C36 H36 118.4 . . ?
C39 C37 H37 120.2 . . ?
C35 C37 C39 119.6(4) . . ?
C35 C37 H37 120.2 . . ?
N11A C23A H23A 118.4 . . ?
N11A C23A C25A 123.2(5) . . ?
C25A C23A H23A 118.4 . . ?
N5 C11 C10 107.8(3) . . ?
N5 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
C27A C25A C23A 119.3(4) . . ?
C27A C25A H25A 120.4 . . ?
C23A C25A H25A 120.4 . . ?
N12A C33A H33A 118.4 . . ?
N12A C33A C31A 123.1(4) . . ?
C31A C33A H33A 118.4 . . ?
N12A C34A H34A 119.4 . . ?
N12A C34A C32A 121.1(5) . . ?
C32A C34A H34A 119.4 . . ?
C34A C32A H32A 119.2 . . ?
C30A C32A C34A 121.6(5) . . ?
C30A C32A H32A 119.2 . . ?
N11A C24A H24A 118.5 . . ?
N11A C24A C26A 122.9(5) . . ?
C26A C24A H24A 118.5 . . ?
C32A C30A C29A 123.2(4) . . ?
C31A C30A C32A 116.8(4) . . ?
C31A C30A C29A 120.0(5) . . ?
N13 C35 C37 122.8(4) . . ?
N13 C35 H35 118.6 . . ?
C37 C35 H35 118.6 . . ?
C27A C26A H26A 120.2 . . ?
C24A C26A C27A 119.7(5) . . ?
C24A C26A H26A 120.2 . . ?
C33A C31A H31A 120.5 . . ?
C30A C31A C33A 118.9(5) . . ?
C30A C31A H31A 120.5 . . ?
C27A C28A H28A 117.2 . . ?
C29A C28A C27A 125.5(5) . . ?
C29A C28A H28A 117.2 . . ?
C30A C29A H29A 118.2 . . ?
C28A C29A C30A 123.7(5) . . ?
C28A C29A H29A 118.2 . . ?
C28B C29B H29B 116.6 . . ?
C28B C29B C30B 126.7(15) . . ?
C30B C29B H29B 116.6 . . ?
C23B N11B C24B 120.1(16) . . ?
N11B C24B H24B 118.5 . . ?
N11B C24B C26B 123.0(16) . . ?
C26B C24B H24B 118.5 . . ?
N11B C23B H23B 119.8 . . ?
N11B C23B C25B 120.5(11) . . ?
C25B C23B H23B 119.8 . . ?
C24B C26B H26B 121.1 . . ?
C27B C26B C24B 117.8(13) . . ?
C27B C26B H26B 121.1 . . ?
C23B C25B H25B 119.6 . . ?
C27B C25B C23B 120.8(9) . . ?
C27B C25B H25B 119.6 . . ?
C26B C27B C28B 123.0(11) . . ?
C25B C27B C26B 117.8(10) . . ?
C25B C27B C28B 119.2(10) . . ?
C29B C28B C27B 124.1(15) . . ?
C29B C28B H28B 117.9 . . ?
C27B C28B H28B 117.9 . . ?
C31B C30B C29B 123.3(13) . . ?
C31B C30B C32B 114.7(12) . . ?
C32B C30B C29B 121.9(13) . . ?
C30B C31B H31B 117.4 . . ?
C30B C31B C33B 125.3(13) . . ?
C33B C31B H31B 117.4 . . ?
C30B C32B H32B 122.5 . . ?
C30B C32B C34B 115.1(12) . . ?
C34B C32B H32B 122.5 . . ?
C31B C33B H33B 119.0 . . ?
N12B C33B C31B 122.1(11) . . ?
N12B C33B H33B 119.0 . . ?
C32B C34B H34B 114.6 . . ?
N12B C34B C32B 130.8(11) . . ?
N12B C34B H34B 114.6 . . ?
C33B N12B C34B 112.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 C15 C14 -0.9(4) . . . . ?
Fe1 N8 C15 C16 -179.0(2) . . . . ?
Fe1 N8 C19 C20 0.7(4) . . . . ?
Fe1 N8 C19 C18 178.5(3) . . . . ?
Fe1 N7 N6 C12 -170.5(3) . . . . ?
Fe1 N7 C14 C15 -5.8(4) . . . . ?
Fe1 N7 C14 C13 172.5(2) . . . . ?
Fe1 N9 C20 C19 4.6(4) . . . . ?
Fe1 N9 C20 C21 -174.2(2) . . . . ?
Fe1 N4 C9 C8 -5.7(4) . . . . ?
Fe1 N4 C9 C10 174.9(2) . . . . ?
Fe1 N3 C4 C3 3.0(4) . . . . ?
Fe1 N3 C4 C5 -177.3(2) . . . . ?
Fe1 N3 C8 C9 -2.4(4) . . . . ?
Fe1 N3 C8 C7 177.3(2) . . . . ?
Fe1 N2 N1 C1 -175.1(3) . . . . ?
Fe1 N2 C3 C4 -3.6(4) . . . . ?
Fe1 N2 C3 C2 176.3(2) . . . . ?
N8 C15 C14 N7 4.4(4) . . . . ?
N8 C15 C14 C13 -173.4(4) . . . . ?
N8 C15 C16 C17 0.3(5) . . . . ?
N8 C19 C18 C17 0.7(5) . . . . ?
N7 N6 C12 C13 0.5(4) . . . . ?
N7 C14 C13 C12 1.0(4) . . . . ?
N10 N9 C20 C19 179.3(3) . . . . ?
N10 N9 C20 C21 0.5(4) . . . . ?
N10 C22 C21 C20 0.6(4) . . . . ?
N5 N4 C9 C8 178.7(3) . . . . ?
N5 N4 C9 C10 -0.8(4) . . . . ?
N9 N10 C22 C21 -0.3(4) . . . . ?
N9 C20 C19 N8 -3.4(4) . . . . ?
N9 C20 C19 C18 179.0(3) . . . . ?
N9 C20 C21 C22 -0.6(4) . . . . ?
N4 N5 C11 C10 -0.5(4) . . . . ?
N4 C9 C8 N3 5.2(4) . . . . ?
N4 C9 C8 C7 -174.5(3) . . . . ?
N4 C9 C10 C11 0.4(4) . . . . ?
N3 C4 C3 N2 0.5(4) . . . . ?
N3 C4 C3 C2 -179.5(4) . . . . ?
N3 C4 C5 C6 0.5(5) . . . . ?
N6 N7 C14 C15 -179.0(3) . . . . ?
N6 N7 C14 C13 -0.7(4) . . . . ?
N6 C12 C13 C14 -0.9(4) . . . . ?
N11A C23A C25A C27A 0.3(7) . . . . ?
N11A C24A C26A C27A 0.3(7) . . . . ?
N2 N1 C1 C2 -0.8(4) . . . . ?
N2 C3 C2 C1 0.3(4) . . . . ?
N14 C46 C44 C42 1.5(6) . . . . ?
N1 N2 C3 C4 179.3(3) . . . . ?
N1 N2 C3 C2 -0.7(4) . . . . ?
N12A C33A C31A C30A -0.2(7) . . . . ?
N12A C34A C32A C30A 0.5(7) . . . . ?
C15 N8 C19 C20 -176.2(3) . . . . ?
C15 N8 C19 C18 1.6(5) . . . . ?
C15 C14 C13 C12 178.8(4) . . . . ?
C15 C16 C17 C18 2.1(5) . . . . ?
C14 N7 N6 C12 0.1(4) . . . . ?
C14 C15 C16 C17 -177.5(3) . . . . ?
C20 C19 C18 C17 178.1(3) . . . . ?
C42 C43 C45 N14 0.4(6) . . . . ?
C42 C41 C40 C39 178.4(4) . . . . ?
C4 N3 C8 C9 -179.1(3) . . . . ?
C4 N3 C8 C7 0.6(5) . . . . ?
C4 C3 C2 C1 -179.7(4) . . . . ?
C9 C10 C11 N5 0.1(4) . . . . ?
C19 N8 C15 C14 176.0(3) . . . . ?
C19 N8 C15 C16 -2.1(5) . . . . ?
C19 C20 C21 C22 -179.1(4) . . . . ?
C19 C18 C17 C16 -2.6(5) . . . . ?
C7 C6 C5 C4 -0.2(5) . . . . ?
C3 N2 N1 C1 1.0(4) . . . . ?
C3 C4 C5 C6 -180.0(3) . . . . ?
C3 C2 C1 N1 0.3(4) . . . . ?
C16 C15 C14 N7 -177.6(3) . . . . ?
C16 C15 C14 C13 4.6(6) . . . . ?
C6 C7 C8 N3 -0.3(5) . . . . ?
C6 C7 C8 C9 179.4(3) . . . . ?
C8 N3 C4 C3 179.7(3) . . . . ?
C8 N3 C4 C5 -0.7(5) . . . . ?
C8 C9 C10 C11 -178.8(4) . . . . ?
C8 C7 C6 C5 0.1(5) . . . . ?
C22 N10 N9 Fe1 172.8(3) . . . . ?
C22 N10 N9 C20 -0.1(4) . . . . ?
C43 C42 C41 C40 13.3(6) . . . . ?
C43 C42 C44 C46 -4.4(5) . . . . ?
C39 C38 C36 N13 3.2(6) . . . . ?
C39 C37 C35 N13 1.3(6) . . . . ?
C41 C42 C43 C45 -174.5(4) . . . . ?
C41 C42 C44 C46 173.7(3) . . . . ?
C21 C20 C19 N8 175.0(4) . . . . ?
C21 C20 C19 C18 -2.6(6) . . . . ?
C10 C9 C8 N3 -175.6(4) . . . . ?
C10 C9 C8 C7 4.7(7) . . . . ?
C40 C39 C38 C36 177.1(4) . . . . ?
C40 C39 C37 C35 -179.1(4) . . . . ?
C5 C4 C3 N2 -179.1(3) . . . . ?
C5 C4 C3 C2 1.0(7) . . . . ?
C45 N14 C46 C44 2.4(5) . . . . ?
C27A C28A C29A C30A 178.8(4) . . . . ?
C46 N14 C45 C43 -3.4(6) . . . . ?
C44 C42 C43 C45 3.5(5) . . . . ?
C44 C42 C41 C40 -164.7(4) . . . . ?
C38 C39 C40 C41 -10.9(6) . . . . ?
C38 C39 C37 C35 1.2(6) . . . . ?
C36 N13 C35 C37 -1.5(6) . . . . ?
C37 C39 C40 C41 169.4(4) . . . . ?
C37 C39 C38 C36 -3.2(6) . . . . ?
C23A N11A C24A C26A 1.5(7) . . . . ?
C11 N5 N4 Fe1 -173.4(3) . . . . ?
C11 N5 N4 C9 0.8(4) . . . . ?
C25A C27A C26A C24A -1.8(7) . . . . ?
C25A C27A C28A C29A -2.4(8) . . . . ?
C33A N12A C34A C32A 0.1(7) . . . . ?
C34A N12A C33A C31A -0.3(7) . . . . ?
C34A C32A C30A C31A -0.9(7) . . . . ?
C34A C32A C30A C29A 178.6(4) . . . . ?
C32A C30A C31A C33A 0.8(7) . . . . ?
C32A C30A C29A C28A 1.6(7) . . . . ?
C24A N11A C23A C25A -1.8(7) . . . . ?
C35 N13 C36 C38 -0.7(6) . . . . ?
C26A C27A C25A C23A 1.5(7) . . . . ?
C26A C27A C28A C29A 179.6(5) . . . . ?
C31A C30A C29A C28A -178.9(4) . . . . ?
C28A C27A C25A C23A -176.6(4) . . . . ?
C28A C27A C26A C24A 176.4(4) . . . . ?
C29A C30A C31A C33A -178.7(4) . . . . ?
C29B C30B C31B C33B 177.5(14) . . . . ?
C29B C30B C32B C34B -177.5(13) . . . . ?
N11B C24B C26B C27B 0.00(9) . . . . ?
N11B C23B C25B C27B 0.00(3) . . . . ?
C24B N11B C23B C25B 0.00(7) . . . . ?
C24B C26B C27B C25B 0.00(6) . . . . ?
C24B C26B C27B C28B 179.3(12) . . . . ?
C23B N11B C24B C26B 0.00(9) . . . . ?
C23B C25B C27B C26B 0.00(3) . . . . ?
C23B C25B C27B C28B -179.3(11) . . . . ?
C26B C27B C28B C29B -17(2) . . . . ?
C25B C27B C28B C29B 161.9(16) . . . . ?
C28B C29B C30B C31B 14(3) . . . . ?
C28B C29B C30B C32B -169.0(17) . . . . ?
C30B C29B C28B C27B 177.1(15) . . . . ?
C30B C31B C33B N12B 0.00(7) . . . . ?
C30B C32B C34B N12B 0.00(7) . . . . ?
C31B C30B C32B C34B 0.00(8) . . . . ?
C31B C33B N12B C34B 0.00(3) . . . . ?
C32B C30B C31B C33B 0.00(9) . . . . ?
C32B C34B N12B C33B 0.00(3) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.731
# start Validation Reply Form
_vrf_PLAT094_ltb-100-002y_130_red1_ref 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.77 Report
RESPONSE: This peak is a result of non-merohedral twinning as
evidenced by a splitting of the diffraction peaks. The structure also underwent
a phase transition, which caused deterioration of the diffraction pattern
quality and twinning as mentioned. The residual Q peak is not in a
chemically sensible position to represent an unidentified atom in the
structure.
;
####################################################################### 
# 
# 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_ltb-115-002r_80_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102723'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(C10 H8 N4), 2(B F4)'
_chemical_formula_sum            'C42 H34 B2 F8 Fe N18'
_chemical_formula_weight         1020.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 N18 B2 F8'
_chemical_oxdiff_usercomment     '80  K'
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'
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'

_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                   9.9764(2)
_cell_length_b                   18.0458(3)
_cell_length_c                   24.6253(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.592(2)
_cell_angle_gamma                90
_cell_volume                     4394.48(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6910
_cell_measurement_temperature    80.0(6)
_cell_measurement_theta_max      71.8030
_cell_measurement_theta_min      4.4500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.548
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -4 0.1439
0 8 -11 0.1177
0 -9 -10 0.0346
6 -5 2 0.1504
1 8 11 0.0830
-4 9 5 0.1589
-5 1 -7 0.2544
0 -8 11 0.0826
-3 -7 11 0.1128
-6 -3 7 0.1716

_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.133
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.4455 -0.3179 -3.6050 -0.0689 -0.5361 0.8414
-0.1570 8.2562 -11.1890 -0.1116 -0.8461 -0.5211
0.1087 -8.7973 -10.4780 -0.9842 0.1287 0.1217
5.5115 -5.4554 2.0130 -0.0857 0.0125 0.9962
0.5232 8.3265 10.8886 0.9915 -0.1298 -0.0094
-3.7010 9.1196 5.2477 0.6742 -0.0892 -0.7331
-5.3986 1.3508 -6.8012 -0.3674 0.0469 -0.9289
0.4916 -8.2713 11.0000 0.1080 0.8182 0.5647
-3.1319 -6.8624 11.3447 0.1298 0.9914 0.0171
-5.8922 -2.7140 7.4032 0.1042 0.8030 -0.5868

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18282
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.443
_diffrn_reflns_theta_min         3.622
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      80.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -18.00   1.00    1.00    --  -42.16 -38.00-180.00   28
  2  ω    -64.00 -20.00   1.00    1.00    --  -42.16 -38.00   0.00   44
  3  ω   -122.00  -2.00   1.00    1.00    --  -42.16 -19.00 -90.00  120
  4  ω     48.00  89.00   1.00    1.00    --   42.16-125.00  30.00   41
  5  ω     24.00  81.00   1.00    4.00    --  103.72 -94.00-120.00   57
  6  ω    124.00 163.00   1.00    4.00    --  103.72  61.00-180.00   39
  7  ω     64.00 113.00   1.00    4.00    --  103.72 -61.00 -90.00   49
  8  ω    140.00 172.00   1.00    4.00    --  103.72 125.00 -60.00   32
  9  ω     94.00 120.00   1.00    4.00    --  103.72 125.00 -60.00   26
 10  ω     35.00 128.00   1.00    4.00    --  103.72 -30.00  90.00   93
 11  ω    123.00 177.00   1.00    4.00    --  103.72 125.00  60.00   54
 12  ω     35.00 136.00   1.00    4.00    --  103.72 -77.00  30.00  101
;
_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      0.0194644000
_diffrn_orient_matrix_UB_12      0.0535235000
_diffrn_orient_matrix_UB_13      0.0491933000
_diffrn_orient_matrix_UB_21      -0.0665742000
_diffrn_orient_matrix_UB_22      -0.0567560000
_diffrn_orient_matrix_UB_23      0.0346774000
_diffrn_orient_matrix_UB_31      0.1394431000
_diffrn_orient_matrix_UB_32      -0.0347290000
_diffrn_orient_matrix_UB_33      0.0189941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7143
_reflns_number_total             8412
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.824
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.026
_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)+(0.0850P)²+3.3615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 F2A-B1A \\sim F2B-B1B
 with sigma of 0.02
 F1-B1A \\sim F1-B1B
 with sigma of 0.02
 F3A-B1A \\sim F3B-B1B
 with sigma of 0.02
 F4A-B1A \\sim F4B-B1B
 with sigma of 0.02
 F3A-F4A \\sim F3B-F4B
 with sigma of 0.04
 F1-F2A \\sim F1-F2B
 with sigma of 0.04
 F1-F3A \\sim F1-F3B
 with sigma of 0.04
 F1-F4A \\sim F1-F4B
 with sigma of 0.04
 F2A-F3A \\sim F2B-F3B
 with sigma of 0.04
 F2A-F4A \\sim F2B-F4B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 B1A, F1, F2A, F3A, F4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B2, F6, F5, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N14, N13, N12, C28, C27, C29, C30, C25, C26, H29, C31, H30, C32, H25, C23,
 H26, C24, H31, H32, N11, H23, H24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(B1B)=Sof(F2B)=Sof(F4B)=Sof(F3B)=1-FVAR(1)
 Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(B1A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N10(H10), N6(H6), N1(H1), C16(H16), C7(H7), C13(H13), C6(H6a),
 C5(H5a), C18(H18), C17(H17), C21(H21), C12(H12), C42(H42), C10(H10a), C41(H41),
  C39(H39), C25(H25), C2(H2), C1(H1a), C11(H11), C26(H26), C40(H40), C22(H22),
 C29(H29), C36(H36), C23(H23), C34(H34), C30(H30), C33(H33), C24(H24), C31(H31),
  C35(H35), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.06896(4) 0.75647(2) 0.33695(2) 0.01908(12) Uani 1 1 d . . . . .
N3 N 0.1736(2) 0.76757(12) 0.41248(9) 0.0232(4) Uani 1 1 d . . . . .
N9 N -0.0821(2) 0.67818(14) 0.33993(9) 0.0312(5) Uani 1 1 d . . . . .
N8 N -0.0340(2) 0.76052(12) 0.26067(9) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.2168(2) 0.67692(13) 0.33785(9) 0.0285(5) Uani 1 1 d . . . . .
N4 N -0.0314(2) 0.84122(13) 0.37107(10) 0.0294(5) Uani 1 1 d . . . . .
N5 N -0.1368(2) 0.88695(13) 0.35582(12) 0.0393(6) Uani 1 1 d . . . . .
H5 H -0.1907 0.8830 0.3257 0.047 Uiso 1 1 calc R U . . .
N7 N 0.1770(2) 0.83386(12) 0.29755(9) 0.0249(5) Uani 1 1 d . . . . .
N10 N -0.1284(3) 0.63248(16) 0.37658(11) 0.0426(7) Uani 1 1 d . . . . .
H10 H -0.0922 0.6276 0.4101 0.051 Uiso 1 1 calc R U . . .
N6 N 0.2845(2) 0.87900(13) 0.30976(11) 0.0344(6) Uani 1 1 d . . . . .
H6 H 0.3393 0.8771 0.3398 0.041 Uiso 1 1 calc R U . . .
N1 N 0.2621(2) 0.62933(14) 0.30245(12) 0.0386(6) Uani 1 1 d . . . . .
H1 H 0.2248 0.6224 0.2693 0.046 Uiso 1 1 calc R U . . .
N18 N 0.1013(2) 0.89583(14) 0.70227(11) 0.0340(6) Uani 1 1 d . . . . .
N17 N -0.1934(2) 0.91389(14) 0.56382(10) 0.0318(5) Uani 1 1 d . . . . .
N13 N 0.3691(2) 0.83886(14) 0.13179(11) 0.0356(5) Uani 1 1 d . U . . .
N12 N 0.3382(2) 0.89921(14) 0.10826(11) 0.0327(5) Uani 1 1 d . U . . .
N11 N 0.0332(2) 0.88323(15) -0.02579(11) 0.0359(5) Uani 1 1 d . U . . .
C3 C 0.3027(3) 0.67102(15) 0.38486(11) 0.0265(5) Uani 1 1 d . . . . .
C20 C -0.1673(3) 0.66895(15) 0.29287(11) 0.0264(5) Uani 1 1 d . . . . .
C14 C 0.1191(3) 0.85465(14) 0.24728(11) 0.0261(5) Uani 1 1 d . . . . .
C9 C 0.0258(3) 0.86611(14) 0.42032(11) 0.0257(5) Uani 1 1 d . . . . .
C4 C 0.2793(3) 0.72291(15) 0.42803(11) 0.0245(5) Uani 1 1 d . . . . .
C8 C 0.1437(2) 0.82396(14) 0.44494(11) 0.0243(5) Uani 1 1 d . . . . .
N15 N -0.5085(3) 0.86039(17) 0.39891(12) 0.0436(7) Uani 1 1 d . . . . .
C19 C -0.1405(3) 0.71549(14) 0.24713(10) 0.0232(5) Uani 1 1 d . . . . .
C15 C 0.0007(3) 0.81143(14) 0.22480(10) 0.0253(5) Uani 1 1 d . . . . .
N16 N -0.2091(2) 0.85549(15) 0.53625(12) 0.0408(6) Uani 1 1 d . . . . .
C16 C -0.0724(3) 0.81829(15) 0.17307(10) 0.0282(6) Uani 1 1 d . . . . .
H16 H -0.0499 0.8544 0.1488 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2218(3) 0.83761(16) 0.49500(11) 0.0271(5) Uani 1 1 d . . . . .
H7 H 0.2033 0.8778 0.5165 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2317(3) 0.89151(16) 0.06369(12) 0.0314(5) Uani 1 1 d . U . . .
C38 C -0.0894(3) 0.90672(16) 0.60966(12) 0.0299(6) Uani 1 1 d . . . . .
N14 N 0.6747(3) 0.85869(16) 0.26473(14) 0.0517(6) Uani 1 1 d . U . . .
C13 C 0.1899(3) 0.91416(16) 0.22831(13) 0.0369(7) Uani 1 1 d . . . . .
H13 H 0.1702 0.9393 0.1953 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3285(3) 0.78962(17) 0.51215(11) 0.0298(6) Uani 1 1 d . . . . .
H6A H 0.3801 0.7967 0.5461 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3580(3) 0.73138(16) 0.47892(11) 0.0281(6) Uani 1 1 d . . . . .
H5A H 0.4284 0.6988 0.4902 0.034 Uiso 1 1 calc R U . . .
C18 C -0.2151(3) 0.71770(15) 0.19502(10) 0.0267(5) Uani 1 1 d . . . . .
H18 H -0.2863 0.6850 0.1853 0.032 Uiso 1 1 calc R U . . .
C17 C -0.1800(3) 0.77002(16) 0.15814(11) 0.0291(6) Uani 1 1 d . . . . .
H17 H -0.2286 0.7729 0.1233 0.035 Uiso 1 1 calc R U . . .
C21 C -0.2681(3) 0.61742(16) 0.30006(13) 0.0362(7) Uani 1 1 d . . . . .
H21 H -0.3389 0.6015 0.2743 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2948(3) 0.92720(17) 0.26913(15) 0.0425(8) Uani 1 1 d . . . . .
H12 H 0.3614 0.9632 0.2687 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1124(3) 0.85567(17) 0.65735(14) 0.0363(7) Uani 1 1 d . . . . .
H42 H 0.1866 0.8244 0.6577 0.044 Uiso 1 1 calc R U . . .
C10 C -0.0438(3) 0.92810(16) 0.43590(14) 0.0355(7) Uani 1 1 d . . . . .
H10A H -0.0249 0.9558 0.4678 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4761(3) 0.84727(17) 0.17612(14) 0.0378(6) Uani 1 1 d . U . . .
C41 C -0.0030(3) 0.94309(16) 0.70014(12) 0.0294(6) Uani 1 1 d . . . . .
H41 H -0.0107 0.9721 0.7308 0.035 Uiso 1 1 calc R U . . .
C39 C -0.0996(3) 0.95102(15) 0.65479(12) 0.0287(6) Uani 1 1 d . . . . .
H39 H -0.1695 0.9852 0.6546 0.034 Uiso 1 1 calc R U . . .
C25 C 0.1309(3) 0.83857(17) 0.06208(13) 0.0340(6) Uani 1 1 d . U . . .
H25 H 0.1290 0.8050 0.0906 0.041 Uiso 1 1 calc R U . . .
C37 C -0.3132(3) 0.86115(19) 0.48988(14) 0.0401(7) Uani 1 1 d . . . . .
C2 C 0.4027(3) 0.61865(17) 0.37895(15) 0.0405(7) Uani 1 1 d . . . . .
H2 H 0.4734 0.6037 0.4051 0.049 Uiso 1 1 calc R U . . .
C1 C 0.3732(3) 0.59410(17) 0.32570(16) 0.0465(8) Uani 1 1 d . . . . .
H1A H 0.4222 0.5590 0.3088 0.056 Uiso 1 1 calc R U . . .
C11 C -0.1465(3) 0.93912(16) 0.39365(16) 0.0426(8) Uani 1 1 d . . . . .
H11 H -0.2114 0.9764 0.3917 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2320(3) 0.94157(17) 0.02093(13) 0.0354(6) Uani 1 1 d . U . . .
H26 H 0.2973 0.9785 0.0219 0.042 Uiso 1 1 calc R U . . .
C40 C 0.0192(3) 0.85833(16) 0.61048(14) 0.0340(6) Uani 1 1 d . . . . .
H40 H 0.0290 0.8286 0.5804 0.041 Uiso 1 1 calc R U . . .
C22 C -0.2387(4) 0.59558(19) 0.35381(15) 0.0473(9) Uani 1 1 d . . . . .
H22 H -0.2871 0.5611 0.3714 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4787(3) 0.79738(18) 0.21931(15) 0.0425(6) Uani 1 1 d . U . . .
H29 H 0.4150 0.7597 0.2190 0.051 Uiso 1 1 calc R U . . .
C36 C -0.3277(3) 0.79962(19) 0.45590(15) 0.0434(8) Uani 1 1 d . . . . .
H36 H -0.2729 0.7582 0.4630 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0331(3) 0.83709(18) 0.01662(13) 0.0360(6) Uani 1 1 d . U . . .
H23 H -0.0360 0.8023 0.0156 0.043 Uiso 1 1 calc R U . . .
C34 C -0.4270(3) 0.8022(2) 0.41096(15) 0.0462(8) Uani 1 1 d . . . . .
H34 H -0.4376 0.7612 0.3879 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5757(3) 0.90126(17) 0.17594(15) 0.0420(6) Uani 1 1 d . U . . .
H30 H 0.5771 0.9333 0.1465 0.050 Uiso 1 1 calc R U . . .
C33 C -0.4918(3) 0.9196(2) 0.43237(14) 0.0432(8) Uani 1 1 d . . . . .
H33 H -0.5476 0.9605 0.4243 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1317(3) 0.93463(18) -0.02321(13) 0.0377(6) Uani 1 1 d . U . . .
H24 H 0.1324 0.9670 -0.0526 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5802(3) 0.8062(2) 0.26271(16) 0.0491(7) Uani 1 1 d . U . . .
H31 H 0.5827 0.7738 0.2922 0.059 Uiso 1 1 calc R U . . .
C35 C -0.3955(3) 0.9222(2) 0.47810(14) 0.0431(8) Uani 1 1 d . . . . .
H35 H -0.3863 0.9640 0.5004 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6725(3) 0.90499(19) 0.22173(16) 0.0493(7) Uani 1 1 d . U . . .
H32 H 0.7391 0.9412 0.2228 0.059 Uiso 1 1 calc R U . . .
F1 F -0.21136(16) 0.90255(10) 0.06637(7) 0.0382(4) Uani 1 1 d D U . . .
F6 F 0.36784(17) 0.91883(11) 0.61207(9) 0.0486(5) Uani 1 1 d . U . . .
F2A F -0.2803(9) 0.8730(4) -0.0207(2) 0.0370(14) Uani 0.48(2) 1 d D U P A 1
F5 F 0.58514(17) 0.93397(12) 0.65272(10) 0.0550(6) Uani 1 1 d . U . . .
F7 F 0.4359(2) 0.86907(14) 0.69702(12) 0.0706(7) Uani 1 1 d . U . . .
F8 F 0.4139(2) 0.99214(13) 0.68651(11) 0.0677(7) Uani 1 1 d . U . . .
F3A F -0.3544(10) 0.8072(5) 0.0481(3) 0.0364(17) Uani 0.48(2) 1 d D U P A 1
F4A F -0.4306(5) 0.9247(6) 0.0297(4) 0.040(2) Uani 0.48(2) 1 d D U P A 1
B2 B 0.4512(3) 0.9275(2) 0.66159(18) 0.0431(9) Uani 1 1 d . U . . .
B1A B -0.3207(12) 0.8781(7) 0.0312(4) 0.029(3) Uani 0.48(2) 1 d D U P A 1
B1B B -0.3411(10) 0.8931(6) 0.0382(4) 0.026(3) Uani 0.52(2) 1 d D . P A 2
F2B F -0.3409(15) 0.8862(4) -0.01850(19) 0.044(2) Uani 0.52(2) 1 d D . P A 2
F4B F -0.4134(6) 0.9552(5) 0.0494(4) 0.0415(18) Uani 0.52(2) 1 d D . P A 2
F3B F -0.4019(9) 0.8297(5) 0.0575(2) 0.0348(17) Uani 0.52(2) 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 N3 2.019(2) . ?
Fe1 N9 2.074(3) . ?
Fe1 N8 2.020(2) . ?
Fe1 N2 2.056(2) . ?
Fe1 N4 2.067(2) . ?
Fe1 N7 2.081(2) . ?
N3 C4 1.342(3) . ?
N3 C8 1.351(3) . ?
N9 N10 1.349(3) . ?
N9 C20 1.354(4) . ?
N8 C19 1.344(3) . ?
N8 C15 1.351(3) . ?
N2 N1 1.344(3) . ?
N2 C3 1.351(4) . ?
N4 N5 1.350(3) . ?
N4 C9 1.348(4) . ?
N5 H5 0.8600 . ?
N5 C11 1.337(5) . ?
N7 N6 1.349(3) . ?
N7 C14 1.348(3) . ?
N10 H10 0.8600 . ?
N10 C22 1.344(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.340(4) . ?
N1 H1 0.8600 . ?
N1 C1 1.339(5) . ?
N18 C42 1.339(4) . ?
N18 C41 1.341(4) . ?
N17 N16 1.252(4) . ?
N17 C38 1.434(4) . ?
N13 N12 1.253(4) . ?
N13 C28 1.431(4) . ?
N12 C27 1.430(4) . ?
N11 C23 1.336(4) . ?
N11 C24 1.347(4) . ?
C3 C4 1.458(4) . ?
C3 C2 1.396(4) . ?
C20 C19 1.458(4) . ?
C20 C21 1.398(4) . ?
C14 C15 1.462(4) . ?
C14 C13 1.400(4) . ?
C9 C8 1.463(4) . ?
C9 C10 1.397(4) . ?
C4 C5 1.397(4) . ?
C8 C7 1.391(4) . ?
N15 C34 1.337(5) . ?
N15 C33 1.346(4) . ?
C19 C18 1.396(4) . ?
C15 C16 1.387(4) . ?
N16 C37 1.442(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.393(4) . ?
C27 C25 1.384(4) . ?
C27 C26 1.388(4) . ?
C38 C39 1.384(4) . ?
C38 C40 1.390(4) . ?
N14 C31 1.333(5) . ?
N14 C32 1.347(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.372(5) . ?
C6 H6A 0.9300 . ?
C6 C5 1.387(4) . ?
C5 H5A 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.387(4) . ?
C17 H17 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.375(5) . ?
C12 H12 0.9300 . ?
C42 H42 0.9300 . ?
C42 C40 1.384(4) . ?
C10 H10A 0.9300 . ?
C10 C11 1.375(5) . ?
C28 C29 1.391(5) . ?
C28 C30 1.392(5) . ?
C41 H41 0.9300 . ?
C41 C39 1.383(4) . ?
C39 H39 0.9300 . ?
C25 H25 0.9300 . ?
C25 C23 1.385(4) . ?
C37 C36 1.386(5) . ?
C37 C35 1.382(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.378(5) . ?
C1 H1A 0.9300 . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C26 C24 1.382(4) . ?
C40 H40 0.9300 . ?
C22 H22 0.9300 . ?
C29 H29 0.9300 . ?
C29 C31 1.380(5) . ?
C36 H36 0.9300 . ?
C36 C34 1.385(5) . ?
C23 H23 0.9300 . ?
C34 H34 0.9300 . ?
C30 H30 0.9300 . ?
C30 C32 1.386(5) . ?
C33 H33 0.9300 . ?
C33 C35 1.381(5) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C32 H32 0.9300 . ?
F1 B1A 1.374(10) . ?
F1 B1B 1.395(9) . ?
F6 B2 1.391(5) . ?
F2A B1A 1.392(11) . ?
F5 B2 1.387(4) . ?
F7 B2 1.390(4) . ?
F8 B2 1.391(5) . ?
F3A B1A 1.399(11) . ?
F4A B1A 1.378(12) . ?
B1B F2B 1.403(9) . ?
B1B F4B 1.380(10) . ?
B1B F3B 1.407(9) . ?

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
N3 Fe1 N9 108.94(9) . . ?
N3 Fe1 N8 172.20(9) . . ?
N3 Fe1 N2 77.09(9) . . ?
N3 Fe1 N4 76.78(9) . . ?
N3 Fe1 N7 97.26(8) . . ?
N9 Fe1 N7 153.80(9) . . ?
N8 Fe1 N9 76.99(9) . . ?
N8 Fe1 N2 108.14(9) . . ?
N8 Fe1 N4 97.88(9) . . ?
N8 Fe1 N7 76.89(9) . . ?
N2 Fe1 N9 92.73(9) . . ?
N2 Fe1 N4 153.87(9) . . ?
N2 Fe1 N7 93.36(9) . . ?
N4 Fe1 N9 95.53(9) . . ?
N4 Fe1 N7 90.09(9) . . ?
C4 N3 Fe1 119.62(18) . . ?
C4 N3 C8 120.6(2) . . ?
C8 N3 Fe1 119.48(17) . . ?
N10 N9 Fe1 139.0(2) . . ?
N10 N9 C20 105.4(3) . . ?
C20 N9 Fe1 115.49(18) . . ?
C19 N8 Fe1 119.80(17) . . ?
C19 N8 C15 120.8(2) . . ?
C15 N8 Fe1 119.34(18) . . ?
N1 N2 Fe1 137.9(2) . . ?
N1 N2 C3 106.0(2) . . ?
C3 N2 Fe1 115.94(17) . . ?
N5 N4 Fe1 137.8(2) . . ?
C9 N4 Fe1 116.24(17) . . ?
C9 N4 N5 105.6(2) . . ?
N4 N5 H5 124.4 . . ?
C11 N5 N4 111.2(3) . . ?
C11 N5 H5 124.4 . . ?
N6 N7 Fe1 138.34(19) . . ?
C14 N7 Fe1 115.41(17) . . ?
C14 N7 N6 105.6(2) . . ?
N9 N10 H10 124.5 . . ?
C22 N10 N9 111.0(3) . . ?
C22 N10 H10 124.5 . . ?
N7 N6 H6 124.4 . . ?
C12 N6 N7 111.3(3) . . ?
C12 N6 H6 124.4 . . ?
N2 N1 H1 124.5 . . ?
C1 N1 N2 110.9(3) . . ?
C1 N1 H1 124.5 . . ?
C42 N18 C41 117.4(3) . . ?
N16 N17 C38 112.1(2) . . ?
N12 N13 C28 111.9(2) . . ?
N13 N12 C27 112.5(2) . . ?
C23 N11 C24 117.9(3) . . ?
N2 C3 C4 115.4(2) . . ?
N2 C3 C2 110.2(3) . . ?
C2 C3 C4 134.1(3) . . ?
N9 C20 C19 115.6(2) . . ?
N9 C20 C21 110.7(3) . . ?
C21 C20 C19 133.6(3) . . ?
N7 C14 C15 115.2(2) . . ?
N7 C14 C13 110.2(3) . . ?
C13 C14 C15 134.5(3) . . ?
N4 C9 C8 114.9(2) . . ?
N4 C9 C10 110.3(2) . . ?
C10 C9 C8 134.8(3) . . ?
N3 C4 C3 111.9(2) . . ?
N3 C4 C5 121.2(2) . . ?
C5 C4 C3 126.8(2) . . ?
N3 C8 C9 112.0(2) . . ?
N3 C8 C7 121.1(2) . . ?
C7 C8 C9 126.9(2) . . ?
C34 N15 C33 117.7(3) . . ?
N8 C19 C20 112.1(2) . . ?
N8 C19 C18 121.2(2) . . ?
C18 C19 C20 126.7(2) . . ?
N8 C15 C14 112.3(2) . . ?
N8 C15 C16 120.8(2) . . ?
C16 C15 C14 126.9(2) . . ?
N17 N16 C37 113.3(3) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C8 C7 H7 120.8 . . ?
C8 C7 C6 118.3(3) . . ?
C6 C7 H7 120.8 . . ?
C25 C27 N12 123.5(3) . . ?
C25 C27 C26 120.1(3) . . ?
C26 C27 N12 116.3(3) . . ?
C39 C38 N17 117.2(2) . . ?
C39 C38 C40 119.4(3) . . ?
C40 C38 N17 123.3(3) . . ?
C31 N14 C32 118.2(3) . . ?
C14 C13 H13 127.6 . . ?
C12 C13 C14 104.9(3) . . ?
C12 C13 H13 127.6 . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6A 119.8 . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 H5A 120.8 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.1(3) . . ?
C17 C18 H18 120.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C20 C21 H21 127.8 . . ?
C22 C21 C20 104.3(3) . . ?
C22 C21 H21 127.8 . . ?
N6 C12 C13 108.0(3) . . ?
N6 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
N18 C42 H42 118.3 . . ?
N18 C42 C40 123.4(3) . . ?
C40 C42 H42 118.3 . . ?
C9 C10 H10A 127.6 . . ?
C11 C10 C9 104.8(3) . . ?
C11 C10 H10A 127.6 . . ?
C29 C28 N13 116.9(3) . . ?
C29 C28 C30 120.9(3) . . ?
C30 C28 N13 122.2(3) . . ?
N18 C41 H41 118.3 . . ?
N18 C41 C39 123.5(3) . . ?
C39 C41 H41 118.3 . . ?
C38 C39 H39 120.9 . . ?
C41 C39 C38 118.1(3) . . ?
C41 C39 H39 120.9 . . ?
C27 C25 H25 121.0 . . ?
C27 C25 C23 117.9(3) . . ?
C23 C25 H25 121.0 . . ?
C36 C37 N16 115.4(3) . . ?
C35 C37 N16 124.6(3) . . ?
C35 C37 C36 120.0(3) . . ?
C3 C2 H2 127.7 . . ?
C1 C2 C3 104.5(3) . . ?
C1 C2 H2 127.7 . . ?
N1 C1 C2 108.3(3) . . ?
N1 C1 H1A 125.8 . . ?
C2 C1 H1A 125.8 . . ?
N5 C11 C10 108.1(3) . . ?
N5 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
C27 C26 H26 121.2 . . ?
C24 C26 C27 117.7(3) . . ?
C24 C26 H26 121.2 . . ?
C38 C40 H40 121.0 . . ?
C42 C40 C38 118.1(3) . . ?
C42 C40 H40 121.0 . . ?
N10 C22 C21 108.5(3) . . ?
N10 C22 H22 125.7 . . ?
C21 C22 H22 125.7 . . ?
C28 C29 H29 121.5 . . ?
C31 C29 C28 117.1(3) . . ?
C31 C29 H29 121.5 . . ?
C37 C36 H36 121.2 . . ?
C34 C36 C37 117.5(3) . . ?
C34 C36 H36 121.2 . . ?
N11 C23 C25 123.1(3) . . ?
N11 C23 H23 118.4 . . ?
C25 C23 H23 118.4 . . ?
N15 C34 C36 123.6(3) . . ?
N15 C34 H34 118.2 . . ?
C36 C34 H34 118.2 . . ?
C28 C30 H30 121.6 . . ?
C32 C30 C28 116.9(4) . . ?
C32 C30 H30 121.6 . . ?
N15 C33 H33 118.5 . . ?
N15 C33 C35 122.9(3) . . ?
C35 C33 H33 118.5 . . ?
N11 C24 C26 123.2(3) . . ?
N11 C24 H24 118.4 . . ?
C26 C24 H24 118.4 . . ?
N14 C31 C29 123.6(4) . . ?
N14 C31 H31 118.2 . . ?
C29 C31 H31 118.2 . . ?
C37 C35 H35 120.9 . . ?
C33 C35 C37 118.2(3) . . ?
C33 C35 H35 120.9 . . ?
N14 C32 C30 123.1(3) . . ?
N14 C32 H32 118.4 . . ?
C30 C32 H32 118.4 . . ?
F5 B2 F6 110.4(3) . . ?
F5 B2 F7 110.5(3) . . ?
F5 B2 F8 108.6(3) . . ?
F7 B2 F6 111.2(3) . . ?
F7 B2 F8 107.5(3) . . ?
F8 B2 F6 108.5(3) . . ?
F1 B1A F2A 107.3(8) . . ?
F1 B1A F3A 107.9(8) . . ?
F1 B1A F4A 112.5(8) . . ?
F2A B1A F3A 108.9(8) . . ?
F4A B1A F2A 110.0(8) . . ?
F4A B1A F3A 110.1(8) . . ?
F1 B1B F2B 112.4(7) . . ?
F1 B1B F3B 110.2(6) . . ?
F2B B1B F3B 108.6(7) . . ?
F4B B1B F1 106.1(6) . . ?
F4B B1B F2B 109.9(7) . . ?
F4B B1B F3B 109.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C4 C3 0.4(3) . . . . ?
Fe1 N3 C4 C5 176.83(19) . . . . ?
Fe1 N3 C8 C9 5.3(3) . . . . ?
Fe1 N3 C8 C7 -173.79(19) . . . . ?
Fe1 N9 N10 C22 177.0(2) . . . . ?
Fe1 N9 C20 C19 -0.2(3) . . . . ?
Fe1 N9 C20 C21 -177.51(17) . . . . ?
Fe1 N8 C19 C20 0.9(3) . . . . ?
Fe1 N8 C19 C18 179.01(19) . . . . ?
Fe1 N8 C15 C14 3.7(3) . . . . ?
Fe1 N8 C15 C16 -176.63(19) . . . . ?
Fe1 N2 N1 C1 174.3(2) . . . . ?
Fe1 N2 C3 C4 -0.9(3) . . . . ?
Fe1 N2 C3 C2 -176.23(18) . . . . ?
Fe1 N4 N5 C11 -171.8(2) . . . . ?
Fe1 N4 C9 C8 -6.1(3) . . . . ?
Fe1 N4 C9 C10 173.72(18) . . . . ?
Fe1 N7 N6 C12 -169.1(2) . . . . ?
Fe1 N7 C14 C15 -9.1(3) . . . . ?
Fe1 N7 C14 C13 171.36(18) . . . . ?
N3 C4 C5 C6 -3.1(4) . . . . ?
N3 C8 C7 C6 -2.8(4) . . . . ?
N9 N10 C22 C21 -0.3(3) . . . . ?
N9 C20 C19 N8 -0.5(3) . . . . ?
N9 C20 C19 C18 -178.4(2) . . . . ?
N9 C20 C21 C22 -0.5(3) . . . . ?
N8 C19 C18 C17 -2.8(4) . . . . ?
N8 C15 C16 C17 -1.9(4) . . . . ?
N2 N1 C1 C2 0.5(3) . . . . ?
N2 C3 C4 N3 0.3(3) . . . . ?
N2 C3 C4 C5 -175.8(3) . . . . ?
N2 C3 C2 C1 0.7(3) . . . . ?
N4 N5 C11 C10 0.0(3) . . . . ?
N4 C9 C8 N3 0.7(3) . . . . ?
N4 C9 C8 C7 179.7(3) . . . . ?
N4 C9 C10 C11 0.3(3) . . . . ?
N5 N4 C9 C8 179.9(2) . . . . ?
N5 N4 C9 C10 -0.3(3) . . . . ?
N7 N6 C12 C13 0.3(3) . . . . ?
N7 C14 C15 N8 3.7(3) . . . . ?
N7 C14 C15 C16 -175.9(2) . . . . ?
N7 C14 C13 C12 1.1(3) . . . . ?
N10 N9 C20 C19 177.6(2) . . . . ?
N10 N9 C20 C21 0.3(3) . . . . ?
N6 N7 C14 C15 178.6(2) . . . . ?
N6 N7 C14 C13 -0.9(3) . . . . ?
N1 N2 C3 C4 174.9(2) . . . . ?
N1 N2 C3 C2 -0.4(3) . . . . ?
N18 C42 C40 C38 1.8(4) . . . . ?
N18 C41 C39 C38 1.3(4) . . . . ?
N17 N16 C37 C36 175.6(3) . . . . ?
N17 N16 C37 C35 -4.3(5) . . . . ?
N17 C38 C39 C41 177.8(2) . . . . ?
N17 C38 C40 C42 -179.3(2) . . . . ?
N13 N12 C27 C25 30.2(4) . . . . ?
N13 N12 C27 C26 -150.7(3) . . . . ?
N13 C28 C29 C31 -178.7(3) . . . . ?
N13 C28 C30 C32 178.7(3) . . . . ?
N12 N13 C28 C29 151.3(3) . . . . ?
N12 N13 C28 C30 -30.4(4) . . . . ?
N12 C27 C25 C23 179.7(3) . . . . ?
N12 C27 C26 C24 178.8(2) . . . . ?
C3 N2 N1 C1 -0.1(3) . . . . ?
C3 C4 C5 C6 172.7(3) . . . . ?
C3 C2 C1 N1 -0.7(3) . . . . ?
C20 N9 N10 C22 0.0(3) . . . . ?
C20 C19 C18 C17 175.0(2) . . . . ?
C20 C21 C22 N10 0.5(3) . . . . ?
C14 N7 N6 C12 0.4(3) . . . . ?
C14 C15 C16 C17 177.7(3) . . . . ?
C14 C13 C12 N6 -0.9(3) . . . . ?
C9 N4 N5 C11 0.2(3) . . . . ?
C9 C8 C7 C6 178.2(2) . . . . ?
C9 C10 C11 N5 -0.2(3) . . . . ?
C4 N3 C8 C9 179.5(2) . . . . ?
C4 N3 C8 C7 0.4(4) . . . . ?
C4 C3 C2 C1 -173.4(3) . . . . ?
C8 N3 C4 C3 -173.8(2) . . . . ?
C8 N3 C4 C5 2.6(4) . . . . ?
C8 C9 C10 C11 -180.0(3) . . . . ?
C8 C7 C6 C5 2.2(4) . . . . ?
N15 C33 C35 C37 -0.2(5) . . . . ?
C19 N8 C15 C14 -179.9(2) . . . . ?
C19 N8 C15 C16 -0.3(4) . . . . ?
C19 C20 C21 C22 -177.1(3) . . . . ?
C19 C18 C17 C16 0.5(4) . . . . ?
C15 N8 C19 C20 -175.4(2) . . . . ?
C15 N8 C19 C18 2.7(4) . . . . ?
C15 C14 C13 C12 -178.2(3) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
N16 N17 C38 C39 -152.7(3) . . . . ?
N16 N17 C38 C40 27.5(4) . . . . ?
N16 C37 C36 C34 179.6(3) . . . . ?
N16 C37 C35 C33 -179.5(3) . . . . ?
C7 C6 C5 C4 0.7(4) . . . . ?
C27 C25 C23 N11 1.3(4) . . . . ?
C27 C26 C24 N11 1.7(4) . . . . ?
C38 N17 N16 C37 179.9(2) . . . . ?
C13 C14 C15 N8 -176.9(3) . . . . ?
C13 C14 C15 C16 3.4(5) . . . . ?
C21 C20 C19 N8 176.1(3) . . . . ?
C21 C20 C19 C18 -1.9(5) . . . . ?
C42 N18 C41 C39 1.4(4) . . . . ?
C10 C9 C8 N3 -179.0(3) . . . . ?
C10 C9 C8 C7 0.0(5) . . . . ?
C28 N13 N12 C27 179.8(2) . . . . ?
C28 C29 C31 N14 -0.9(5) . . . . ?
C28 C30 C32 N14 1.1(5) . . . . ?
C41 N18 C42 C40 -3.0(4) . . . . ?
C39 C38 C40 C42 1.0(4) . . . . ?
C25 C27 C26 C24 -2.1(4) . . . . ?
C37 C36 C34 N15 0.0(5) . . . . ?
C2 C3 C4 N3 174.2(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C26 C27 C25 C23 0.7(4) . . . . ?
C40 C38 C39 C41 -2.5(4) . . . . ?
C29 C28 C30 C32 -3.1(4) . . . . ?
C36 C37 C35 C33 0.6(5) . . . . ?
C23 N11 C24 C26 0.1(4) . . . . ?
C34 N15 C33 C35 -0.3(5) . . . . ?
C30 C28 C29 C31 3.0(5) . . . . ?
C33 N15 C34 C36 0.4(5) . . . . ?
C24 N11 C23 C25 -1.7(4) . . . . ?
C31 N14 C32 C30 0.9(5) . . . . ?
C35 C37 C36 C34 -0.5(5) . . . . ?
C32 N14 C31 C29 -1.0(5) . . . . ?
B1A F1 B1B F2B -44(2) . . . . ?
B1A F1 B1B F4B -165(3) . . . . ?
B1A F1 B1B F3B 77(3) . . . . ?
B1B F1 B1A F2A 134(3) . . . . ?
B1B F1 B1A F3A -109(3) . . . . ?
B1B F1 B1A F4A 12(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.150
_oxdiff_exptl_absorpt_empirical_full_min 0.893
# start Validation Reply Form
_vrf_PLAT094_ltb-115-002r_80_red_ref 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.16 Report
RESPONSE: This peak is a result of minor non-merohedral twinning as
evidenced by a slight splitting of the diffraction peaks. The residual Q peak is
not in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
_vrf_PLAT971_ltb-115-002r_80_red_ref 
;
PROBLEM: Check Calcd Resid. Dens.  1.33A   From C29             1.88 eA-3  
RESPONSE: This peak is a result of minor non-merohedral twinning as
evidenced by a slight splitting of the diffraction peaks. The residual Q peak is
not in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
####################################################################### 
# 
# 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_ltb-103-002_135_mptwinred_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2102731'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(F6 P), 2(C12 H12 N2)'
_chemical_formula_sum            'C46 H42 F12 Fe N14 P2'
_chemical_formula_weight         1136.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C46 H38 P2 F12 N14'
_chemical_oxdiff_usercomment     '135 K'
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'
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'
P P 0.2955 0.4335 '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                   9.0523(3)
_cell_length_b                   30.8080(9)
_cell_length_c                   18.3037(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.668(4)
_cell_angle_gamma                90
_cell_volume                     4980.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11988
_cell_measurement_temperature    135.00(13)
_cell_measurement_theta_max      71.8750
_cell_measurement_theta_min      3.7610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -12 -9 0.1346
-2 -12 -7 0.1108
-6 -2 3 0.1217
2 12 7 0.0884
0 -15 7 0.0424
-5 1 8 0.0884
-4 14 1 0.1040
-2 16 -4 0.1136
5 2 -9 0.1586
5 -13 -2 0.0878
6 -1 -5 0.1195

_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.179
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.5335 -11.9669 -9.4647 0.4434 0.5799 0.6834
-2.1879 -12.1678 -7.1481 0.6048 0.7895 0.1048
-5.8549 -1.5675 2.7608 0.3068 0.3989 -0.8642
2.0289 12.2717 7.3265 -0.6026 -0.7868 -0.1336
0.4603 -15.4779 7.0856 0.7937 -0.6081 0.0119
-4.9331 1.2574 8.4502 0.1864 -0.1445 -0.9718
-4.2611 13.6473 0.8598 -0.5023 0.3835 -0.7750
-2.1368 16.2123 -4.3713 -0.7466 0.5714 -0.3406
4.5642 1.6676 -9.2694 -0.3219 0.2483 0.9136
4.5015 -12.8365 -1.7187 0.4472 -0.3412 0.8268
5.7817 -1.0583 -4.5236 -0.1923 -0.2532 0.9481

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21662
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.107
_diffrn_reflns_theta_min         3.790
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      135.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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  32.00   1.00    3.00    --  -41.91  38.00 150.00   98
  2  ω   -115.00 -17.00   1.00    3.00    --  -41.91 -38.00 -30.00   98
  3  ω    -82.00  13.00   1.00    3.00    --  -41.91 106.00-130.00   95
  4  ω    -18.00  16.00   1.00    3.00    --   41.91 -38.00-180.00   34
  5  ω     59.00  88.00   1.00    3.00    --   41.91-125.00  90.00   29
  6  ω     35.00 126.00   1.00   12.00    --  103.72 -30.00  90.00   91
  7  ω     98.00 178.00   1.00   12.00    --  103.72  30.00 120.00   80
  8  ω     35.00 108.00   1.00   12.00    --  103.72 -61.00  90.00   73
  9  ω     31.00 111.00   1.00   12.00    --  103.72-125.00 -90.00   80
 10  ω     32.00  78.00   1.00   12.00    --  103.72 -45.00-150.00   46
 11  ω     34.00 123.00   1.00   12.00    --  103.72 -61.00 -60.00   89
 12  ω    110.00 175.00   1.00   12.00    --  103.72 125.00  60.00   65
 13  ω     30.00 109.00   1.00   12.00    --  103.72 -94.00  90.00   79
 14  ω     76.00 127.00   1.00   12.00    --  103.72 -77.00 150.00   51
 15  ω     22.00 150.00   1.00   12.00    --  103.72 -15.00 -60.00  128
 16  ω     82.00 118.00   1.00   12.00    --  103.72-125.00  90.00   36
 17  ω     87.00 114.00   1.00   12.00    --  103.72-125.00   0.00   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      -0.0353802000
_diffrn_orient_matrix_UB_12      -0.0483954000
_diffrn_orient_matrix_UB_13      0.0086050000
_diffrn_orient_matrix_UB_21      -0.1052315000
_diffrn_orient_matrix_UB_22      0.0001936000
_diffrn_orient_matrix_UB_23      -0.0785673000
_diffrn_orient_matrix_UB_31      0.1346898000
_diffrn_orient_matrix_UB_32      -0.0125599000
_diffrn_orient_matrix_UB_33      -0.0345025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                17644
_reflns_number_total             21662
_reflns_special_details          
;
 _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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.002(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1352
_refine_ls_number_reflns         21662
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      0.997
_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)+(0.0839P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1367
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5620(12)
 0.4380(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3.a Secondary CH2 refined with riding coordinates:
 C86(H86a,H86b), C62(H62a,H62b), C75(H75a,H75b), C74(H74a,H74b), C51(H51a,
 H51b), C87(H87a,H87b), C50(H50a,H50b), C63(H63a,H63b)
3.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N15(H15), N11(H11a), N1(H1), N5(H5), N20(H20), C13(H13), N16(H16a),
 C38(H38), C84(H84), C29(H29), N10(H10), C89(H89), C45(H45), C16(H16), C53(H53),
  C92(H92), C35(H35), C48(H48), C12(H12), C78(H78), C68(H68), C83(H83),
 C43(H43), C55(H55), C2(H2), C46(H46), C47(H47), C10(H10a), C7(H7), C91(H91),
 C17(H17), C22(H22), C34(H34), C54(H54), C69(H69), C11(H11), C71(H71), C5(H5a),
 C82(H82), C33(H33), C44(H44), C27(H27), C70(H70), C1(H1a), C6(H6a), C90(H90),
 C18(H18), C28(H28), C40(H40), C59(H59), C80(H80), C56(H56), C21(H21), C65(H65),
  C77(H77), C72(H72), C57(H57), C23(H23), C39(H39), C81(H81), C60(H60),
 C66(H66), C32(H32), C58(H58), C79(H79), C67(H67), C24(H24)
;
_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 0.26407(16) 0.41596(4) 0.02058(7) 0.0217(3) Uani 1 1 d . . . . .
Fe2 Fe 0.26082(15) 0.60874(4) 0.48014(7) 0.0220(3) Uani 1 1 d . . . . .
P1 P 0.0481(3) 0.67855(7) 0.13091(13) 0.0277(5) Uani 1 1 d . . . . .
P4 P 0.4505(3) 0.64704(8) 0.86001(15) 0.0327(5) Uani 1 1 d . . . . .
P2 P 0.9638(3) 0.34136(8) 0.37139(13) 0.0287(5) Uani 1 1 d . . . . .
P3 P 0.5109(3) 0.36782(8) 0.64903(14) 0.0301(5) Uani 1 1 d . . . . .
F19 F 0.4320(7) 0.69860(18) 0.8545(4) 0.0442(15) Uani 1 1 d . . . . .
F5 F -0.0824(6) 0.68614(19) 0.0576(3) 0.0378(12) Uani 1 1 d . . . . .
F6 F 0.1702(7) 0.67177(19) 0.0799(3) 0.0391(13) Uani 1 1 d . . . . .
F1 F 0.0831(7) 0.72997(17) 0.1355(3) 0.0388(13) Uani 1 1 d . . . . .
F4 F 0.0131(7) 0.62754(17) 0.1263(4) 0.0422(14) Uani 1 1 d . . . . .
F16 F 0.4714(7) 0.31816(19) 0.6340(4) 0.0469(15) Uani 1 1 d . . . . .
F10 F 0.9996(7) 0.29126(18) 0.3904(4) 0.0438(14) Uani 1 1 d . . . . .
F20 F 0.5902(7) 0.6528(2) 0.9303(4) 0.0505(15) Uani 1 1 d . . . . .
F7 F 0.9285(7) 0.3915(2) 0.3519(4) 0.0521(17) Uani 1 1 d . . . . .
F2 F 0.1784(7) 0.6710(2) 0.2049(3) 0.0426(14) Uani 1 1 d . . . . .
F22 F 0.4709(8) 0.59525(19) 0.8652(4) 0.0527(18) Uani 1 1 d . . . . .
F3 F -0.0738(6) 0.68552(18) 0.1816(3) 0.0335(12) Uani 1 1 d . . . . .
F9 F 0.8954(7) 0.3456(3) 0.4437(3) 0.0552(18) Uani 1 1 d . . . . .
F8 F 1.1272(7) 0.3537(2) 0.4190(4) 0.0582(19) Uani 1 1 d . . . . .
F18 F 0.6353(7) 0.3649(2) 0.5989(4) 0.0479(15) Uani 1 1 d . . . . .
F21 F 0.3378(8) 0.6451(2) 0.9159(4) 0.0558(18) Uani 1 1 d . . . . .
F17 F 0.3855(7) 0.3807(2) 0.5766(4) 0.0490(15) Uani 1 1 d . . . . .
F24 F 0.5665(7) 0.64843(19) 0.8049(3) 0.0411(13) Uani 1 1 d . . . . .
N8 N 0.2966(8) 0.3541(2) 0.0225(4) 0.0218(14) Uani 1 1 d . . . . .
N6 N -0.0355(8) 0.4150(2) -0.1019(4) 0.0296(16) Uani 1 1 d . . . . .
H6 H -0.0549 0.4423 -0.1054 0.036 Uiso 1 1 calc R U . . .
F15 F 0.3867(7) 0.3717(2) 0.6990(4) 0.0499(15) Uani 1 1 d . . . . .
N13 N 0.2911(8) 0.6704(2) 0.4806(4) 0.0245(15) Uani 1 1 d . . . . .
N2 N 0.3714(7) 0.4348(2) -0.0582(4) 0.0236(15) Uani 1 1 d . . . . .
F12 F 1.0291(9) 0.3359(2) 0.2980(4) 0.0611(19) Uani 1 1 d . . . . .
N7 N 0.0875(8) 0.3969(2) -0.0555(4) 0.0247(15) Uani 1 1 d . . . . .
F14 F 0.6359(8) 0.3556(3) 0.7218(4) 0.0594(18) Uani 1 1 d . . . . .
F11 F 0.8004(8) 0.3287(2) 0.3246(4) 0.0580(18) Uani 1 1 d . . . . .
F13 F 0.5485(8) 0.4188(2) 0.6636(4) 0.0582(18) Uani 1 1 d . . . . .
N15 N 0.0377(8) 0.6105(2) 0.5873(4) 0.0300(16) Uani 1 1 d . . . . .
H15 H 0.0218 0.5831 0.5906 0.036 Uiso 1 1 calc R U . . .
F23 F 0.3136(7) 0.6414(2) 0.7883(4) 0.0546(17) Uani 1 1 d . . . . .
N9 N 0.4513(8) 0.4114(2) 0.0985(4) 0.0243(14) Uani 1 1 d . . . . .
N11 N 0.5006(9) 0.5859(3) 0.3877(5) 0.0337(17) Uani 1 1 d . . . . .
H11A H 0.4925 0.5581 0.3865 0.040 Uiso 1 1 calc R U . . .
N21 N 0.5504(8) 0.8297(2) 0.1293(5) 0.0299(17) Uani 1 1 d . . . . .
N28 N 0.9426(9) 0.8062(3) 0.8687(5) 0.0341(17) Uani 1 1 d . . . . .
N1 N 0.4366(8) 0.4162(2) -0.1083(4) 0.0279(15) Uani 1 1 d . . . . .
H1 H 0.4484 0.3887 -0.1124 0.033 Uiso 1 1 calc R U . . .
N25 N 0.0031(9) 0.2212(2) 0.6486(4) 0.0342(17) Uani 1 1 d . . . . .
N18 N 0.2314(8) 0.5473(2) 0.4760(4) 0.0231(15) Uani 1 1 d . . . . .
N3 N 0.2361(8) 0.4779(2) 0.0233(4) 0.0228(15) Uani 1 1 d . . . . .
N5 N 0.0906(8) 0.3944(2) 0.1452(4) 0.0280(16) Uani 1 1 d . . . . .
H5 H 0.1001 0.3666 0.1463 0.034 Uiso 1 1 calc R U . . .
N27 N 0.9286(9) 0.5035(3) 0.8709(5) 0.0359(18) Uani 1 1 d . . . . .
N20 N 0.5151(8) 0.6081(3) 0.6244(4) 0.0312(16) Uani 1 1 d . . . . .
H20 H 0.5301 0.6356 0.6296 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0733(10) 0.3537(3) -0.0666(5) 0.0279(18) Uani 1 1 d . . . . .
N19 N 0.4165(8) 0.5895(2) 0.5682(4) 0.0237(14) Uani 1 1 d . . . . .
C13 C -0.0589(10) 0.3441(3) -0.1209(6) 0.033(2) Uani 1 1 d . . . . .
H13 H -0.0946 0.3169 -0.1386 0.039 Uiso 1 1 calc R U . . .
N12 N 0.4137(8) 0.6123(2) 0.4188(4) 0.0262(15) Uani 1 1 d . . . . .
C8 C 0.1561(10) 0.4953(3) 0.0700(4) 0.0239(17) Uani 1 1 d . . . . .
C19 C 0.4201(10) 0.3370(3) 0.0682(5) 0.0292(18) Uani 1 1 d . . . . .
N14 N 0.1284(8) 0.6281(2) 0.5457(4) 0.0266(15) Uani 1 1 d . . . . .
N17 N 0.0902(8) 0.6040(2) 0.3920(4) 0.0288(15) Uani 1 1 d . . . . .
N4 N 0.1418(8) 0.4205(2) 0.0979(4) 0.0278(16) Uani 1 1 d . . . . .
N16 N 0.0130(8) 0.6309(2) 0.3381(4) 0.0255(14) Uani 1 1 d . . . . .
H16A H 0.0225 0.6587 0.3381 0.031 Uiso 1 1 calc R U . . .
C37 C 0.1164(10) 0.5299(3) 0.4216(5) 0.0282(18) Uani 1 1 d . . . . .
C38 C 0.0912(11) 0.4857(3) 0.4185(5) 0.034(2) Uani 1 1 d . . . . .
H38 H 0.0136 0.4741 0.3818 0.041 Uiso 1 1 calc R U . . .
N24 N 0.4579(8) 0.1946(2) 0.3600(5) 0.0319(17) Uani 1 1 d . . . . .
C84 C 0.8394(11) 0.5762(3) 0.8820(6) 0.037(2) Uani 1 1 d . . . . .
H84 H 0.7743 0.5944 0.9006 0.044 Uiso 1 1 calc R U . . .
C29 C 0.2324(10) 0.7420(3) 0.5162(5) 0.0280(19) Uani 1 1 d . . . . .
H29 H 0.1807 0.7601 0.5426 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1946(9) 0.3277(3) -0.0226(5) 0.0247(18) Uani 1 1 d . . . . .
N10 N 0.5424(8) 0.4378(2) 0.1485(4) 0.0293(16) Uani 1 1 d . . . . .
H10 H 0.5322 0.4655 0.1504 0.035 Uiso 1 1 calc R U . . .
C89 C 0.8361(11) 0.7353(3) 0.8403(5) 0.033(2) Uani 1 1 d . . . . .
H89 H 0.7552 0.7184 0.8157 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3741(9) 0.4782(3) -0.0693(5) 0.0248(17) Uani 1 1 d . . . . .
C45 C 0.4285(10) 0.8047(3) 0.1009(6) 0.033(2) Uani 1 1 d . . . . .
H45 H 0.3436 0.8175 0.0708 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2131(11) 0.2833(3) -0.0230(5) 0.030(2) Uani 1 1 d . . . . .
H16 H 0.1419 0.2656 -0.0534 0.037 Uiso 1 1 calc R U . . .
C73 C 0.0166(10) 0.3117(3) 0.6322(5) 0.0287(19) Uani 1 1 d . . . . .
C53 C 0.6445(12) 0.5907(3) 0.0887(6) 0.037(2) Uani 1 1 d . . . . .
H53 H 0.7052 0.6022 0.0586 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1075(10) 0.4616(3) 0.1149(5) 0.0295(19) Uani 1 1 d . . . . .
C92 C 1.0660(12) 0.7871(4) 0.9094(7) 0.044(3) Uani 1 1 d . . . . .
H92 H 1.1449 0.8047 0.9338 0.053 Uiso 1 1 calc R U . . .
C86 C 0.9408(11) 0.6409(3) 0.8230(5) 0.0301(19) Uani 1 1 d . . . . .
H86A H 0.8462 0.6497 0.7903 0.036 Uiso 1 1 calc R U . . .
H86B H 1.0216 0.6466 0.7972 0.036 Uiso 1 1 calc R U . . .
C85 C 0.9353(10) 0.5928(3) 0.8387(5) 0.0257(18) Uani 1 1 d . . . . .
C35 C -0.0664(9) 0.5649(3) 0.3027(5) 0.0278(18) Uani 1 1 d . . . . .
H35 H -0.1169 0.5417 0.2758 0.033 Uiso 1 1 calc R U . . .
C48 C 0.6723(11) 0.7670(3) 0.1918(5) 0.0314(19) Uani 1 1 d . . . . .
H48 H 0.7577 0.7552 0.2231 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5057(10) 0.3708(3) 0.1139(5) 0.0294(18) Uani 1 1 d . . . . .
C12 C -0.1230(11) 0.3836(3) -0.1416(6) 0.036(2) Uani 1 1 d . . . . .
H12 H -0.2121 0.3882 -0.1772 0.044 Uiso 1 1 calc R U . . .
C78 C 0.1447(10) 0.4591(3) 0.6829(5) 0.032(2) Uani 1 1 d . . . . .
H78 H 0.2330 0.4458 0.7088 0.039 Uiso 1 1 calc R U . . .
C68 C 0.3614(10) 0.2184(3) 0.3879(6) 0.037(2) Uani 1 1 d . . . . .
H68 H 0.2997 0.2045 0.4151 0.045 Uiso 1 1 calc R U . . .
N22 N 0.5605(10) 0.5264(3) 0.1444(5) 0.0385(19) Uani 1 1 d . . . . .
C83 C 1.0265(11) 0.5638(3) 0.8120(5) 0.035(2) Uani 1 1 d . . . . .
H83 H 1.0926 0.5737 0.7832 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2941(10) 0.5037(3) -0.0224(5) 0.0237(17) Uani 1 1 d . . . . .
C43 C 0.5336(11) 0.5371(3) 0.6449(5) 0.034(2) Uani 1 1 d . . . . .
H43 H 0.5614 0.5099 0.6655 0.041 Uiso 1 1 calc R U . . .
C55 C 0.6419(13) 0.5454(3) 0.1002(6) 0.042(2) Uani 1 1 d . . . . .
H55 H 0.6997 0.5279 0.0760 0.050 Uiso 1 1 calc R U . . .
N26 N 0.0214(10) 0.5236(3) 0.6244(5) 0.0349(18) Uani 1 1 d . . . . .
C2 C 0.4451(11) 0.4879(3) -0.1276(5) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.4637 0.5151 -0.1459 0.038 Uiso 1 1 calc R U . . .
C46 C 0.6657(11) 0.8106(3) 0.1744(5) 0.033(2) Uani 1 1 d . . . . .
H46 H 0.7484 0.8277 0.1960 0.040 Uiso 1 1 calc R U . . .
C47 C 0.4262(9) 0.7613(3) 0.1149(6) 0.032(2) Uani 1 1 d . . . . .
H47 H 0.3419 0.7448 0.0932 0.038 Uiso 1 1 calc R U . . .
C10 C 0.0323(11) 0.4607(3) 0.1746(5) 0.033(2) Uani 1 1 d . . . . .
H10A H -0.0031 0.4840 0.1980 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1312(11) 0.5399(3) 0.0730(5) 0.0304(19) Uani 1 1 d . . . . .
H7 H 0.0750 0.5515 0.1052 0.037 Uiso 1 1 calc R U . . .
C91 C 0.8286(12) 0.7799(3) 0.8344(6) 0.038(2) Uani 1 1 d . . . . .
H91 H 0.7415 0.7925 0.8056 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3411(11) 0.2658(3) 0.0233(6) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.3577 0.2360 0.0233 0.041 Uiso 1 1 calc R U . . .
C42 C 0.4274(10) 0.5461(3) 0.5793(5) 0.0264(17) Uani 1 1 d . . . . .
C88 C 0.9632(10) 0.7158(3) 0.8825(5) 0.0266(18) Uani 1 1 d . . . . .
C22 C 0.6513(10) 0.4147(3) 0.1949(6) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.7248 0.4258 0.2341 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3895(9) 0.6874(2) 0.4411(5) 0.0248(17) Uani 1 1 d . . . . .
C34 C -0.0806(9) 0.6078(3) 0.2848(5) 0.0270(17) Uani 1 1 d . . . . .
H34 H -0.1448 0.6193 0.2426 0.032 Uiso 1 1 calc R U . . .
C54 C 0.4713(12) 0.5985(3) 0.1679(6) 0.037(2) Uani 1 1 d . . . . .
H54 H 0.4103 0.6153 0.1916 0.045 Uiso 1 1 calc R U . . .
C69 C 0.0906(10) 0.2398(3) 0.6058(5) 0.034(2) Uani 1 1 d . . . . .
H69 H 0.1461 0.2216 0.5813 0.040 Uiso 1 1 calc R U . . .
C52 C 0.5562(11) 0.6182(3) 0.1222(5) 0.030(2) Uani 1 1 d . . . . .
C31 C 0.1204(9) 0.6717(3) 0.5556(5) 0.0293(19) Uani 1 1 d . . . . .
C49 C 0.5504(10) 0.7416(3) 0.1619(5) 0.031(2) Uani 1 1 d . . . . .
C11 C 0.0233(11) 0.4170(3) 0.1901(6) 0.036(2) Uani 1 1 d . . . . .
H11 H -0.0228 0.4053 0.2264 0.043 Uiso 1 1 calc R U . . .
C71 C 0.1021(9) 0.2832(3) 0.5965(5) 0.0310(19) Uani 1 1 d . . . . .
H71 H 0.1652 0.2942 0.5672 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0420(10) 0.5635(3) 0.3711(5) 0.0287(18) Uani 1 1 d . . . . .
C25 C 0.4628(10) 0.6533(3) 0.4079(5) 0.0284(18) Uani 1 1 d . . . . .
C64 C 0.4342(10) 0.2844(3) 0.3364(5) 0.0303(19) Uani 1 1 d . . . . .
C5 C 0.2780(11) 0.5481(3) -0.0216(5) 0.0279(19) Uani 1 1 d . . . . .
H5A H 0.3226 0.5656 -0.0522 0.034 Uiso 1 1 calc R U . . .
C82 C 0.8432(10) 0.5323(3) 0.8966(6) 0.034(2) Uani 1 1 d . . . . .
H82 H 0.7809 0.5219 0.9269 0.041 Uiso 1 1 calc R U . . .
C33 C -0.0243(11) 0.6412(3) 0.6228(5) 0.038(2) Uani 1 1 d . . . . .
H33 H -0.0902 0.6362 0.6545 0.046 Uiso 1 1 calc R U . . .
C30 C 0.2121(10) 0.6967(3) 0.5172(5) 0.0275(18) Uani 1 1 d . . . . .
C44 C 0.5892(11) 0.5770(3) 0.6729(6) 0.037(2) Uani 1 1 d . . . . .
H44 H 0.6627 0.5819 0.7163 0.045 Uiso 1 1 calc R U . . .
C62 C 0.4972(10) 0.3571(3) 0.3975(6) 0.033(2) Uani 1 1 d . . . . .
H62A H 0.4421 0.3501 0.4358 0.040 Uiso 1 1 calc R U . . .
H62B H 0.6007 0.3473 0.4148 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4103(10) 0.7323(3) 0.4367(5) 0.0291(18) Uani 1 1 d . . . . .
H27 H 0.4755 0.7438 0.4088 0.035 Uiso 1 1 calc R U . . .
C41 C 0.3198(10) 0.5209(3) 0.5264(5) 0.0262(17) Uani 1 1 d . . . . .
C70 C -0.0754(10) 0.2478(3) 0.6841(5) 0.034(2) Uani 1 1 d . . . . .
H70 H -0.1343 0.2359 0.7147 0.041 Uiso 1 1 calc R U . . .
C75 C 0.0091(11) 0.3883(3) 0.6845(5) 0.033(2) Uani 1 1 d . . . . .
H75A H 0.0933 0.3819 0.7259 0.039 Uiso 1 1 calc R U . . .
H75B H -0.0840 0.3818 0.7003 0.039 Uiso 1 1 calc R U . . .
C74 C 0.0197(11) 0.3603(3) 0.6186(5) 0.0319(19) Uani 1 1 d . . . . .
H74A H 0.1128 0.3673 0.6033 0.038 Uiso 1 1 calc R U . . .
H74B H -0.0637 0.3676 0.5774 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4822(10) 0.4465(3) -0.1523(5) 0.0320(19) Uani 1 1 d . . . . .
H1A H 0.5293 0.4412 -0.1917 0.038 Uiso 1 1 calc R U . . .
N23 N 0.4950(10) 0.4962(3) 0.3750(6) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.1939(10) 0.5665(3) 0.0258(5) 0.0296(19) Uani 1 1 d . . . . .
H6A H 0.1796 0.5964 0.0260 0.035 Uiso 1 1 calc R U . . .
C61 C 0.4969(11) 0.4063(3) 0.3869(6) 0.034(2) Uani 1 1 d . . . . .
C90 C 1.0829(11) 0.7423(3) 0.9172(6) 0.039(2) Uani 1 1 d . . . . .
H90 H 1.1721 0.7303 0.9449 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4461(10) 0.2930(3) 0.0702(5) 0.0305(19) Uani 1 1 d . . . . .
H18 H 0.5315 0.2814 0.1019 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3310(10) 0.7591(3) 0.4751(5) 0.0300(19) Uani 1 1 d . . . . .
H28 H 0.3438 0.7890 0.4734 0.036 Uiso 1 1 calc R U . . .
C51 C 0.5516(11) 0.6658(3) 0.1081(5) 0.034(2) Uani 1 1 d . . . . .
H51A H 0.4622 0.6725 0.0698 0.041 Uiso 1 1 calc R U . . .
H51B H 0.6395 0.6739 0.0889 0.041 Uiso 1 1 calc R U . . .
C40 C 0.2963(11) 0.4754(3) 0.5241(5) 0.0304(19) Uani 1 1 d . . . . .
H40 H 0.3579 0.4574 0.5587 0.037 Uiso 1 1 calc R U . . .
C59 C 0.3817(11) 0.4276(3) 0.3376(6) 0.039(2) Uani 1 1 d . . . . .
H59 H 0.3037 0.4120 0.3074 0.046 Uiso 1 1 calc R U . . .
C80 C 0.1456(11) 0.5028(3) 0.6625(6) 0.039(2) Uani 1 1 d . . . . .
H80 H 0.2358 0.5182 0.6759 0.046 Uiso 1 1 calc R U . . .
C56 C 0.4776(13) 0.5535(3) 0.1784(6) 0.041(2) Uani 1 1 d . . . . .
H56 H 0.4220 0.5414 0.2104 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6334(10) 0.3714(3) 0.1735(6) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.6929 0.3480 0.1942 0.041 Uiso 1 1 calc R U . . .
C65 C 0.5345(10) 0.2588(3) 0.3072(5) 0.0297(18) Uani 1 1 d . . . . .
H65 H 0.5963 0.2716 0.2788 0.036 Uiso 1 1 calc R U . . .
C77 C -0.1140(11) 0.4573(3) 0.6265(6) 0.039(2) Uani 1 1 d . . . . .
H77 H -0.2060 0.4427 0.6134 0.046 Uiso 1 1 calc R U . . .
C72 C -0.0713(11) 0.2928(3) 0.6766(5) 0.0328(19) Uani 1 1 d . . . . .
H72 H -0.1280 0.3103 0.7016 0.039 Uiso 1 1 calc R U . . .
C57 C 0.3842(11) 0.4724(3) 0.3340(6) 0.038(2) Uani 1 1 d . . . . .
H57 H 0.3052 0.4865 0.3017 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6004(11) 0.6080(4) 0.3590(6) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.6708 0.5958 0.3349 0.050 Uiso 1 1 calc R U . . .
C39 C 0.1828(11) 0.4583(3) 0.4708(5) 0.034(2) Uani 1 1 d . . . . .
H39 H 0.1658 0.4285 0.4690 0.041 Uiso 1 1 calc R U . . .
C81 C 1.0198(12) 0.5205(3) 0.8280(5) 0.038(2) Uani 1 1 d . . . . .
H81 H 1.0812 0.5016 0.8083 0.046 Uiso 1 1 calc R U . . .
C60 C 0.6121(13) 0.4306(3) 0.4266(7) 0.048(3) Uani 1 1 d . . . . .
H60 H 0.6930 0.4172 0.4589 0.057 Uiso 1 1 calc R U . . .
C87 C 0.9672(11) 0.6679(3) 0.8953(5) 0.032(2) Uani 1 1 d . . . . .
H87A H 0.8905 0.6604 0.9227 0.039 Uiso 1 1 calc R U . . .
H87B H 1.0649 0.6602 0.9263 0.039 Uiso 1 1 calc R U . . .
C66 C 0.3481(10) 0.2632(3) 0.3785(6) 0.037(2) Uani 1 1 d . . . . .
H66 H 0.2812 0.2788 0.4005 0.044 Uiso 1 1 calc R U . . .
C76 C 0.0118(10) 0.4360(3) 0.6643(5) 0.0313(19) Uani 1 1 d . . . . .
C32 C 0.0254(10) 0.6813(3) 0.6049(5) 0.033(2) Uani 1 1 d . . . . .
H32 H 0.0016 0.7084 0.6215 0.039 Uiso 1 1 calc R U . . .
C58 C 0.6089(13) 0.4748(4) 0.4192(8) 0.055(3) Uani 1 1 d . . . . .
H58 H 0.6900 0.4907 0.4462 0.066 Uiso 1 1 calc R U . . .
C79 C -0.1050(11) 0.5005(3) 0.6076(6) 0.040(2) Uani 1 1 d . . . . .
H79 H -0.1925 0.5142 0.5816 0.049 Uiso 1 1 calc R U . . .
C50 C 0.5490(11) 0.6933(3) 0.1778(5) 0.032(2) Uani 1 1 d . . . . .
H50A H 0.4589 0.6862 0.1959 0.038 Uiso 1 1 calc R U . . .
H50B H 0.6365 0.6860 0.2169 0.038 Uiso 1 1 calc R U . . .
C67 C 0.5429(10) 0.2146(3) 0.3199(6) 0.033(2) Uani 1 1 d . . . . .
H67 H 0.6105 0.1983 0.2997 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5833(12) 0.6514(3) 0.3706(6) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.6384 0.6743 0.3569 0.048 Uiso 1 1 calc R U . . .
C63 C 0.4245(12) 0.3325(3) 0.3244(6) 0.038(2) Uani 1 1 d . . . . .
H63A H 0.3192 0.3410 0.3082 0.046 Uiso 1 1 calc R U . . .
H63B H 0.4764 0.3404 0.2852 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 1.926(7) . ?
Fe1 N2 1.994(7) . ?
Fe1 N7 1.965(7) . ?
Fe1 N9 1.966(7) . ?
Fe1 N3 1.926(7) . ?
Fe1 N4 1.984(8) . ?
Fe2 N13 1.920(7) . ?
Fe2 N18 1.910(7) . ?
Fe2 N19 1.985(7) . ?
Fe2 N12 1.967(7) . ?
Fe2 N14 1.966(7) . ?
Fe2 N17 1.979(8) . ?
P1 F5 1.599(6) . ?
P1 F6 1.609(6) . ?
P1 F1 1.614(6) . ?
P1 F4 1.601(6) . ?
P1 F2 1.606(6) . ?
P1 F3 1.604(5) . ?
P4 F19 1.598(6) . ?
P4 F20 1.604(7) . ?
P4 F22 1.606(6) . ?
P4 F21 1.597(6) . ?
P4 F24 1.609(6) . ?
P4 F23 1.605(7) . ?
P2 F10 1.600(6) . ?
P2 F7 1.602(6) . ?
P2 F9 1.584(6) . ?
P2 F8 1.590(6) . ?
P2 F12 1.590(6) . ?
P2 F11 1.587(7) . ?
P3 F16 1.582(6) . ?
P3 F18 1.604(6) . ?
P3 F17 1.595(7) . ?
P3 F15 1.601(6) . ?
P3 F14 1.592(7) . ?
P3 F13 1.617(7) . ?
N8 C19 1.348(11) . ?
N8 C15 1.364(11) . ?
N6 H6 0.8600 . ?
N6 N7 1.362(10) . ?
N6 C12 1.356(12) . ?
N13 C26 1.367(11) . ?
N13 C30 1.352(11) . ?
N2 N1 1.324(10) . ?
N2 C3 1.355(11) . ?
N7 C14 1.349(12) . ?
N15 H15 0.8600 . ?
N15 N14 1.349(10) . ?
N15 C33 1.338(12) . ?
N9 N10 1.360(10) . ?
N9 C20 1.351(12) . ?
N11 H11A 0.8600 . ?
N11 N12 1.342(10) . ?
N11 C23 1.327(12) . ?
N21 C45 1.353(13) . ?
N21 C46 1.320(13) . ?
N28 C92 1.335(13) . ?
N28 C91 1.353(14) . ?
N1 H1 0.8600 . ?
N1 C1 1.355(11) . ?
N25 C69 1.357(13) . ?
N25 C70 1.344(13) . ?
N18 C37 1.381(12) . ?
N18 C41 1.351(12) . ?
N3 C8 1.347(11) . ?
N3 C4 1.341(11) . ?
N5 H5 0.8600 . ?
N5 N4 1.338(10) . ?
N5 C11 1.324(12) . ?
N27 C82 1.328(13) . ?
N27 C81 1.364(14) . ?
N20 H20 0.8600 . ?
N20 N19 1.335(10) . ?
N20 C44 1.376(12) . ?
C14 C13 1.408(13) . ?
C14 C15 1.451(12) . ?
N19 C42 1.353(12) . ?
C13 H13 0.9300 . ?
C13 C12 1.365(14) . ?
N12 C25 1.368(11) . ?
C8 C9 1.449(12) . ?
C8 C7 1.397(12) . ?
C19 C20 1.449(13) . ?
C19 C18 1.376(13) . ?
N14 C31 1.362(12) . ?
N17 N16 1.359(10) . ?
N17 C36 1.348(12) . ?
N4 C9 1.356(12) . ?
N16 H16A 0.8600 . ?
N16 C34 1.348(11) . ?
C37 C38 1.381(13) . ?
C37 C36 1.451(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.404(14) . ?
N24 C68 1.326(13) . ?
N24 C67 1.326(13) . ?
C84 H84 0.9300 . ?
C84 C85 1.395(13) . ?
C84 C82 1.379(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.406(12) . ?
C29 C28 1.392(13) . ?
C15 C16 1.381(13) . ?
N10 H10 0.8600 . ?
N10 C22 1.354(12) . ?
C89 H89 0.9300 . ?
C89 C91 1.380(14) . ?
C89 C88 1.375(13) . ?
C3 C4 1.466(12) . ?
C3 C2 1.394(13) . ?
C45 H45 0.9300 . ?
C45 C47 1.362(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(14) . ?
C73 C71 1.421(13) . ?
C73 C74 1.518(12) . ?
C73 C72 1.384(13) . ?
C53 H53 0.9300 . ?
C53 C55 1.411(15) . ?
C53 C52 1.396(14) . ?
C9 C10 1.409(13) . ?
C92 H92 0.9300 . ?
C92 C90 1.394(14) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C85 1.512(12) . ?
C86 C87 1.537(12) . ?
C85 C83 1.374(13) . ?
C35 H35 0.9300 . ?
C35 C34 1.359(13) . ?
C35 C36 1.413(13) . ?
C48 H48 0.9300 . ?
C48 C46 1.376(13) . ?
C48 C49 1.367(13) . ?
C20 C21 1.405(14) . ?
C12 H12 0.9300 . ?
C78 H78 0.9300 . ?
C78 C80 1.397(14) . ?
C78 C76 1.375(13) . ?
C68 H68 0.9300 . ?
C68 C66 1.394(13) . ?
N22 C55 1.342(14) . ?
N22 C56 1.362(14) . ?
C83 H83 0.9300 . ?
C83 C81 1.371(14) . ?
C4 C5 1.377(12) . ?
C43 H43 0.9300 . ?
C43 C42 1.391(13) . ?
C43 C44 1.385(14) . ?
C55 H55 0.9300 . ?
N26 C80 1.347(14) . ?
N26 C79 1.325(13) . ?
C2 H2 0.9300 . ?
C2 C1 1.418(14) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C49 1.395(13) . ?
C10 H10A 0.9300 . ?
C10 C11 1.382(13) . ?
C7 H7 0.9300 . ?
C7 C6 1.399(13) . ?
C91 H91 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.409(14) . ?
C42 C41 1.441(12) . ?
C88 C90 1.393(13) . ?
C88 C87 1.494(12) . ?
C22 H22 0.9300 . ?
C22 C21 1.388(14) . ?
C26 C25 1.446(12) . ?
C26 C27 1.402(11) . ?
C34 H34 0.9300 . ?
C54 H54 0.9300 . ?
C54 C52 1.393(14) . ?
C54 C56 1.398(13) . ?
C69 H69 0.9300 . ?
C69 C71 1.355(13) . ?
C52 C51 1.489(12) . ?
C31 C30 1.426(13) . ?
C31 C32 1.406(12) . ?
C49 C50 1.518(12) . ?
C11 H11 0.9300 . ?
C71 H71 0.9300 . ?
C25 C24 1.410(13) . ?
C64 C65 1.395(12) . ?
C64 C66 1.374(14) . ?
C64 C63 1.499(13) . ?
C5 H5A 0.9300 . ?
C5 C6 1.394(13) . ?
C82 H82 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.380(14) . ?
C44 H44 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C61 1.528(12) . ?
C62 C63 1.553(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(13) . ?
C41 C40 1.419(12) . ?
C70 H70 0.9300 . ?
C70 C72 1.395(13) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C74 1.502(13) . ?
C75 C76 1.517(13) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C1 H1A 0.9300 . ?
N23 C57 1.333(14) . ?
N23 C58 1.336(15) . ?
C6 H6A 0.9300 . ?
C61 C59 1.386(14) . ?
C61 C60 1.358(15) . ?
C90 H90 0.9300 . ?
C18 H18 0.9300 . ?
C28 H28 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.535(14) . ?
C40 H40 0.9300 . ?
C40 C39 1.358(14) . ?
C59 H59 0.9300 . ?
C59 C57 1.380(13) . ?
C80 H80 0.9300 . ?
C56 H56 0.9300 . ?
C21 H21 0.9300 . ?
C65 H65 0.9300 . ?
C65 C67 1.381(13) . ?
C77 H77 0.9300 . ?
C77 C76 1.364(14) . ?
C77 C79 1.383(14) . ?
C72 H72 0.9300 . ?
C57 H57 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.369(14) . ?
C39 H39 0.9300 . ?
C81 H81 0.9300 . ?
C60 H60 0.9300 . ?
C60 C58 1.368(15) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C66 H66 0.9300 . ?
C32 H32 0.9300 . ?
C58 H58 0.9300 . ?
C79 H79 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C67 H67 0.9300 . ?
C24 H24 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 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
N8 Fe1 N2 101.7(3) . . ?
N8 Fe1 N7 79.3(3) . . ?
N8 Fe1 N9 79.2(3) . . ?
N8 Fe1 N4 99.5(3) . . ?
N7 Fe1 N2 91.4(3) . . ?
N7 Fe1 N9 158.5(3) . . ?
N7 Fe1 N4 91.8(3) . . ?
N9 Fe1 N2 93.8(3) . . ?
N9 Fe1 N4 90.9(3) . . ?
N3 Fe1 N8 177.5(3) . . ?
N3 Fe1 N2 79.5(3) . . ?
N3 Fe1 N7 102.9(3) . . ?
N3 Fe1 N9 98.6(3) . . ?
N3 Fe1 N4 79.3(3) . . ?
N4 Fe1 N2 158.8(3) . . ?
N13 Fe2 N19 102.5(3) . . ?
N13 Fe2 N12 80.2(3) . . ?
N13 Fe2 N14 78.6(3) . . ?
N13 Fe2 N17 99.3(3) . . ?
N18 Fe2 N13 177.9(3) . . ?
N18 Fe2 N19 78.7(3) . . ?
N18 Fe2 N12 98.2(3) . . ?
N18 Fe2 N14 103.0(3) . . ?
N18 Fe2 N17 79.5(3) . . ?
N12 Fe2 N19 91.0(3) . . ?
N12 Fe2 N17 93.4(3) . . ?
N14 Fe2 N19 90.8(3) . . ?
N14 Fe2 N12 158.6(3) . . ?
N14 Fe2 N17 92.8(3) . . ?
N17 Fe2 N19 158.1(3) . . ?
F5 P1 F6 90.4(3) . . ?
F5 P1 F1 90.0(3) . . ?
F5 P1 F4 89.9(3) . . ?
F5 P1 F2 179.6(4) . . ?
F5 P1 F3 89.5(3) . . ?
F6 P1 F1 90.3(3) . . ?
F4 P1 F6 89.7(3) . . ?
F4 P1 F1 179.9(4) . . ?
F4 P1 F2 90.1(4) . . ?
F4 P1 F3 90.5(3) . . ?
F2 P1 F6 90.0(3) . . ?
F2 P1 F1 89.9(3) . . ?
F3 P1 F6 179.7(4) . . ?
F3 P1 F1 89.4(3) . . ?
F3 P1 F2 90.1(3) . . ?
F19 P4 F20 89.6(4) . . ?
F19 P4 F22 179.4(4) . . ?
F19 P4 F24 90.4(3) . . ?
F19 P4 F23 90.2(4) . . ?
F20 P4 F22 90.2(4) . . ?
F20 P4 F24 89.5(3) . . ?
F20 P4 F23 178.5(4) . . ?
F22 P4 F24 88.9(3) . . ?
F21 P4 F19 90.3(4) . . ?
F21 P4 F20 89.5(4) . . ?
F21 P4 F22 90.3(3) . . ?
F21 P4 F24 178.8(4) . . ?
F21 P4 F23 91.9(4) . . ?
F23 P4 F22 90.0(4) . . ?
F23 P4 F24 89.0(4) . . ?
F10 P2 F7 179.6(4) . . ?
F9 P2 F10 89.7(4) . . ?
F9 P2 F7 90.7(4) . . ?
F9 P2 F8 90.6(4) . . ?
F9 P2 F12 178.2(5) . . ?
F9 P2 F11 89.0(4) . . ?
F8 P2 F10 89.5(4) . . ?
F8 P2 F7 90.5(4) . . ?
F8 P2 F12 90.8(4) . . ?
F12 P2 F10 89.2(3) . . ?
F12 P2 F7 90.4(4) . . ?
F11 P2 F10 90.1(4) . . ?
F11 P2 F7 89.9(4) . . ?
F11 P2 F8 179.4(5) . . ?
F11 P2 F12 89.6(4) . . ?
F16 P3 F18 90.4(4) . . ?
F16 P3 F17 90.2(4) . . ?
F16 P3 F15 90.6(4) . . ?
F16 P3 F14 90.5(4) . . ?
F16 P3 F13 179.1(4) . . ?
F18 P3 F13 90.0(4) . . ?
F17 P3 F18 90.0(4) . . ?
F17 P3 F15 89.7(4) . . ?
F17 P3 F13 88.9(4) . . ?
F15 P3 F18 178.9(4) . . ?
F15 P3 F13 89.0(4) . . ?
F14 P3 F18 90.3(4) . . ?
F14 P3 F17 179.3(4) . . ?
F14 P3 F15 90.0(4) . . ?
F14 P3 F13 90.4(4) . . ?
C19 N8 Fe1 120.1(6) . . ?
C19 N8 C15 120.1(7) . . ?
C15 N8 Fe1 119.8(6) . . ?
N7 N6 H6 124.9 . . ?
C12 N6 H6 124.9 . . ?
C12 N6 N7 110.1(7) . . ?
C26 N13 Fe2 119.0(6) . . ?
C30 N13 Fe2 120.3(6) . . ?
C30 N13 C26 120.6(7) . . ?
N1 N2 Fe1 137.6(6) . . ?
N1 N2 C3 107.3(7) . . ?
C3 N2 Fe1 115.0(6) . . ?
N6 N7 Fe1 138.2(6) . . ?
C14 N7 Fe1 116.0(6) . . ?
C14 N7 N6 105.7(7) . . ?
N14 N15 H15 124.3 . . ?
C33 N15 H15 124.3 . . ?
C33 N15 N14 111.3(7) . . ?
N10 N9 Fe1 138.1(6) . . ?
C20 N9 Fe1 115.8(6) . . ?
C20 N9 N10 105.9(7) . . ?
N12 N11 H11A 124.1 . . ?
C23 N11 H11A 124.1 . . ?
C23 N11 N12 111.8(8) . . ?
C46 N21 C45 116.9(8) . . ?
C92 N28 C91 117.1(9) . . ?
N2 N1 H1 124.6 . . ?
N2 N1 C1 110.8(8) . . ?
C1 N1 H1 124.6 . . ?
C70 N25 C69 117.2(8) . . ?
C37 N18 Fe2 119.3(6) . . ?
C41 N18 Fe2 120.8(6) . . ?
C41 N18 C37 119.9(8) . . ?
C8 N3 Fe1 120.1(6) . . ?
C4 N3 Fe1 120.0(6) . . ?
C4 N3 C8 119.9(7) . . ?
N4 N5 H5 124.6 . . ?
C11 N5 H5 124.6 . . ?
C11 N5 N4 110.9(7) . . ?
C82 N27 C81 114.8(8) . . ?
N19 N20 H20 124.9 . . ?
N19 N20 C44 110.3(8) . . ?
C44 N20 H20 124.9 . . ?
N7 C14 C13 110.6(8) . . ?
N7 C14 C15 115.1(7) . . ?
C13 C14 C15 134.3(9) . . ?
N20 N19 Fe2 137.2(6) . . ?
N20 N19 C42 107.1(7) . . ?
C42 N19 Fe2 115.6(6) . . ?
C14 C13 H13 127.7 . . ?
C12 C13 C14 104.7(8) . . ?
C12 C13 H13 127.7 . . ?
N11 N12 Fe2 139.4(6) . . ?
N11 N12 C25 105.0(7) . . ?
C25 N12 Fe2 115.2(6) . . ?
N3 C8 C9 110.3(7) . . ?
N3 C8 C7 122.0(8) . . ?
C7 C8 C9 127.6(8) . . ?
N8 C19 C20 110.0(8) . . ?
N8 C19 C18 121.1(8) . . ?
C18 C19 C20 128.8(9) . . ?
N15 N14 Fe2 138.7(6) . . ?
N15 N14 C31 105.3(7) . . ?
C31 N14 Fe2 116.0(6) . . ?
N16 N17 Fe2 137.0(6) . . ?
C36 N17 Fe2 116.4(6) . . ?
C36 N17 N16 106.1(7) . . ?
N5 N4 Fe1 138.2(6) . . ?
N5 N4 C9 106.6(7) . . ?
C9 N4 Fe1 114.9(6) . . ?
N17 N16 H16A 125.0 . . ?
C34 N16 N17 110.0(7) . . ?
C34 N16 H16A 125.0 . . ?
N18 C37 C36 110.7(8) . . ?
C38 C37 N18 120.3(8) . . ?
C38 C37 C36 128.9(9) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(9) . . ?
C39 C38 H38 120.1 . . ?
C68 N24 C67 117.9(8) . . ?
C85 C84 H84 120.8 . . ?
C82 C84 H84 120.8 . . ?
C82 C84 C85 118.5(9) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(8) . . ?
N8 C15 C14 109.7(7) . . ?
N8 C15 C16 121.8(8) . . ?
C16 C15 C14 128.5(8) . . ?
N9 N10 H10 124.5 . . ?
C22 N10 N9 110.9(7) . . ?
C22 N10 H10 124.5 . . ?
C91 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C91 120.0(9) . . ?
N2 C3 C4 114.4(7) . . ?
N2 C3 C2 110.7(8) . . ?
C2 C3 C4 134.7(8) . . ?
N21 C45 H45 118.9 . . ?
N21 C45 C47 122.1(8) . . ?
C47 C45 H45 118.9 . . ?
C15 C16 H16 121.0 . . ?
C15 C16 C17 118.0(9) . . ?
C17 C16 H16 121.0 . . ?
C71 C73 C74 120.1(8) . . ?
C72 C73 C71 116.9(9) . . ?
C72 C73 C74 123.0(8) . . ?
C55 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C55 120.3(10) . . ?
N4 C9 C8 115.2(8) . . ?
N4 C9 C10 109.4(8) . . ?
C10 C9 C8 135.5(9) . . ?
N28 C92 H92 118.2 . . ?
N28 C92 C90 123.6(10) . . ?
C90 C92 H92 118.2 . . ?
H86A C86 H86B 107.9 . . ?
C85 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
C85 C86 C87 111.9(7) . . ?
C87 C86 H86A 109.2 . . ?
C87 C86 H86B 109.2 . . ?
C84 C85 C86 121.1(8) . . ?
C83 C85 C84 117.5(8) . . ?
C83 C85 C86 121.4(8) . . ?
C34 C35 H35 127.7 . . ?
C34 C35 C36 104.7(8) . . ?
C36 C35 H35 127.7 . . ?
C46 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C49 C48 C46 118.4(9) . . ?
N9 C20 C19 114.8(8) . . ?
N9 C20 C21 110.5(8) . . ?
C21 C20 C19 134.7(9) . . ?
N6 C12 C13 108.9(8) . . ?
N6 C12 H12 125.6 . . ?
C13 C12 H12 125.6 . . ?
C80 C78 H78 120.4 . . ?
C76 C78 H78 120.4 . . ?
C76 C78 C80 119.3(9) . . ?
N24 C68 H68 118.4 . . ?
N24 C68 C66 123.1(9) . . ?
C66 C68 H68 118.4 . . ?
C55 N22 C56 116.0(8) . . ?
C85 C83 H83 120.1 . . ?
C81 C83 C85 119.9(9) . . ?
C81 C83 H83 120.1 . . ?
N3 C4 C3 111.0(7) . . ?
N3 C4 C5 121.7(8) . . ?
C5 C4 C3 127.2(8) . . ?
C42 C43 H43 127.2 . . ?
C44 C43 H43 127.2 . . ?
C44 C43 C42 105.5(8) . . ?
C53 C55 H55 118.3 . . ?
N22 C55 C53 123.4(10) . . ?
N22 C55 H55 118.3 . . ?
C79 N26 C80 116.4(9) . . ?
C3 C2 H2 128.3 . . ?
C3 C2 C1 103.4(8) . . ?
C1 C2 H2 128.3 . . ?
N21 C46 C48 124.6(9) . . ?
N21 C46 H46 117.7 . . ?
C48 C46 H46 117.7 . . ?
C45 C47 H47 120.0 . . ?
C45 C47 C49 119.9(8) . . ?
C49 C47 H47 120.0 . . ?
C9 C10 H10A 128.0 . . ?
C11 C10 C9 103.9(8) . . ?
C11 C10 H10A 128.0 . . ?
C8 C7 H7 121.2 . . ?
C8 C7 C6 117.5(8) . . ?
C6 C7 H7 121.2 . . ?
N28 C91 C89 122.7(9) . . ?
N28 C91 H91 118.7 . . ?
C89 C91 H91 118.7 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(9) . . ?
C18 C17 H17 119.9 . . ?
N19 C42 C43 110.0(8) . . ?
N19 C42 C41 114.5(8) . . ?
C43 C42 C41 135.2(9) . . ?
C89 C88 C90 118.2(9) . . ?
C89 C88 C87 120.5(8) . . ?
C90 C88 C87 121.1(8) . . ?
N10 C22 H22 126.1 . . ?
N10 C22 C21 107.7(8) . . ?
C21 C22 H22 126.1 . . ?
N13 C26 C25 110.9(7) . . ?
N13 C26 C27 121.4(8) . . ?
C27 C26 C25 127.8(8) . . ?
N16 C34 C35 109.2(8) . . ?
N16 C34 H34 125.4 . . ?
C35 C34 H34 125.4 . . ?
C52 C54 H54 119.9 . . ?
C52 C54 C56 120.1(10) . . ?
C56 C54 H54 119.9 . . ?
N25 C69 H69 117.9 . . ?
C71 C69 N25 124.1(9) . . ?
C71 C69 H69 117.9 . . ?
C53 C52 C51 121.3(9) . . ?
C54 C52 C53 116.4(9) . . ?
C54 C52 C51 122.3(9) . . ?
N14 C31 C30 114.5(7) . . ?
N14 C31 C32 110.5(8) . . ?
C32 C31 C30 135.0(9) . . ?
C48 C49 C47 117.9(9) . . ?
C48 C49 C50 121.7(9) . . ?
C47 C49 C50 120.4(8) . . ?
N5 C11 C10 109.2(8) . . ?
N5 C11 H11 125.4 . . ?
C10 C11 H11 125.4 . . ?
C73 C71 H71 120.4 . . ?
C69 C71 C73 119.2(9) . . ?
C69 C71 H71 120.4 . . ?
N17 C36 C37 113.8(8) . . ?
N17 C36 C35 110.0(8) . . ?
C35 C36 C37 136.2(9) . . ?
N12 C25 C26 114.6(7) . . ?
N12 C25 C24 110.0(8) . . ?
C24 C25 C26 135.3(8) . . ?
C65 C64 C63 121.6(9) . . ?
C66 C64 C65 116.4(8) . . ?
C66 C64 C63 122.0(9) . . ?
C4 C5 H5A 120.5 . . ?
C4 C5 C6 119.0(8) . . ?
C6 C5 H5A 120.5 . . ?
N27 C82 C84 125.4(9) . . ?
N27 C82 H82 117.3 . . ?
C84 C82 H82 117.3 . . ?
N15 C33 H33 125.6 . . ?
N15 C33 C32 108.8(8) . . ?
C32 C33 H33 125.6 . . ?
N13 C30 C29 120.2(8) . . ?
N13 C30 C31 110.5(8) . . ?
C29 C30 C31 129.3(8) . . ?
N20 C44 C43 107.1(8) . . ?
N20 C44 H44 126.5 . . ?
C43 C44 H44 126.5 . . ?
H62A C62 H62B 107.8 . . ?
C61 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
C61 C62 C63 112.7(8) . . ?
C63 C62 H62A 109.0 . . ?
C63 C62 H62B 109.0 . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.9(8) . . ?
C28 C27 H27 121.1 . . ?
N18 C41 C42 110.3(8) . . ?
N18 C41 C40 120.8(8) . . ?
C40 C41 C42 128.8(8) . . ?
N25 C70 H70 118.9 . . ?
N25 C70 C72 122.1(9) . . ?
C72 C70 H70 118.9 . . ?
H75A C75 H75B 108.1 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 C76 110.7(8) . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C73 C74 H74A 108.5 . . ?
C73 C74 H74B 108.5 . . ?
C75 C74 C73 115.3(8) . . ?
C75 C74 H74A 108.5 . . ?
C75 C74 H74B 108.5 . . ?
H74A C74 H74B 107.5 . . ?
N1 C1 C2 107.8(8) . . ?
N1 C1 H1A 126.1 . . ?
C2 C1 H1A 126.1 . . ?
C57 N23 C58 117.0(9) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 C7 119.7(8) . . ?
C5 C6 H6A 120.1 . . ?
C59 C61 C62 122.2(9) . . ?
C60 C61 C62 120.0(9) . . ?
C60 C61 C59 117.9(9) . . ?
C92 C90 H90 120.8 . . ?
C88 C90 C92 118.4(10) . . ?
C88 C90 H90 120.8 . . ?
C19 C18 C17 118.8(9) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(8) . . ?
C27 C28 H28 119.5 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C52 C51 C50 113.8(8) . . ?
H51A C51 H51B 107.7 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.3(8) . . ?
C39 C40 H40 120.3 . . ?
C61 C59 H59 120.5 . . ?
C57 C59 C61 119.1(9) . . ?
C57 C59 H59 120.5 . . ?
C78 C80 H80 118.6 . . ?
N26 C80 C78 122.9(9) . . ?
N26 C80 H80 118.6 . . ?
N22 C56 C54 123.8(10) . . ?
N22 C56 H56 118.1 . . ?
C54 C56 H56 118.1 . . ?
C20 C21 H21 127.5 . . ?
C22 C21 C20 104.9(8) . . ?
C22 C21 H21 127.5 . . ?
C64 C65 H65 119.7 . . ?
C67 C65 C64 120.5(9) . . ?
C67 C65 H65 119.7 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C79 120.1(9) . . ?
C79 C77 H77 120.0 . . ?
C73 C72 C70 120.4(9) . . ?
C73 C72 H72 119.8 . . ?
C70 C72 H72 119.8 . . ?
N23 C57 C59 122.8(10) . . ?
N23 C57 H57 118.6 . . ?
C59 C57 H57 118.6 . . ?
N11 C23 H23 125.4 . . ?
N11 C23 C24 109.2(8) . . ?
C24 C23 H23 125.4 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(9) . . ?
C40 C39 H39 120.1 . . ?
N27 C81 C83 123.9(9) . . ?
N27 C81 H81 118.0 . . ?
C83 C81 H81 118.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C58 119.9(10) . . ?
C58 C60 H60 120.0 . . ?
C86 C87 H87A 108.7 . . ?
C86 C87 H87B 108.7 . . ?
C88 C87 C86 114.0(8) . . ?
C88 C87 H87A 108.7 . . ?
C88 C87 H87B 108.7 . . ?
H87A C87 H87B 107.6 . . ?
C68 C66 H66 120.2 . . ?
C64 C66 C68 119.7(9) . . ?
C64 C66 H66 120.2 . . ?
C78 C76 C75 120.2(9) . . ?
C77 C76 C78 117.6(9) . . ?
C77 C76 C75 122.2(9) . . ?
C31 C32 H32 128.0 . . ?
C33 C32 C31 104.0(8) . . ?
C33 C32 H32 128.0 . . ?
N23 C58 C60 123.2(11) . . ?
N23 C58 H58 118.4 . . ?
C60 C58 H58 118.4 . . ?
N26 C79 C77 123.7(10) . . ?
N26 C79 H79 118.2 . . ?
C77 C79 H79 118.2 . . ?
C49 C50 C51 112.2(8) . . ?
C49 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
C51 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
N24 C67 C65 122.4(8) . . ?
N24 C67 H67 118.8 . . ?
C65 C67 H67 118.8 . . ?
C25 C24 H24 128.0 . . ?
C23 C24 C25 104.0(8) . . ?
C23 C24 H24 128.0 . . ?
C64 C63 C62 110.8(8) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 C19 C20 3.9(10) . . . . ?
Fe1 N8 C19 C18 -179.6(7) . . . . ?
Fe1 N8 C15 C14 0.4(9) . . . . ?
Fe1 N8 C15 C16 -179.9(7) . . . . ?
Fe1 N2 N1 C1 175.0(7) . . . . ?
Fe1 N2 C3 C4 -1.4(9) . . . . ?
Fe1 N2 C3 C2 -177.2(6) . . . . ?
Fe1 N7 C14 C13 178.6(6) . . . . ?
Fe1 N7 C14 C15 -2.4(10) . . . . ?
Fe1 N9 N10 C22 173.3(7) . . . . ?
Fe1 N9 C20 C19 2.4(9) . . . . ?
Fe1 N9 C20 C21 -176.1(6) . . . . ?
Fe1 N3 C8 C9 2.4(10) . . . . ?
Fe1 N3 C8 C7 -179.1(7) . . . . ?
Fe1 N3 C4 C3 -0.1(9) . . . . ?
Fe1 N3 C4 C5 -179.3(7) . . . . ?
Fe1 N4 C9 C8 4.3(10) . . . . ?
Fe1 N4 C9 C10 -175.0(6) . . . . ?
Fe2 N13 C26 C25 -3.3(10) . . . . ?
Fe2 N13 C26 C27 177.0(6) . . . . ?
Fe2 N13 C30 C29 -178.8(6) . . . . ?
Fe2 N13 C30 C31 3.8(10) . . . . ?
Fe2 N18 C37 C38 -178.7(7) . . . . ?
Fe2 N18 C37 C36 4.5(10) . . . . ?
Fe2 N18 C41 C42 1.2(10) . . . . ?
Fe2 N18 C41 C40 178.9(6) . . . . ?
Fe2 N19 C42 C43 -176.5(6) . . . . ?
Fe2 N19 C42 C41 -2.0(10) . . . . ?
Fe2 N12 C25 C26 -2.2(10) . . . . ?
Fe2 N12 C25 C24 173.5(6) . . . . ?
Fe2 N14 C31 C30 -0.8(10) . . . . ?
Fe2 N14 C31 C32 -178.6(6) . . . . ?
Fe2 N17 N16 C34 171.0(6) . . . . ?
Fe2 N17 C36 C37 5.0(10) . . . . ?
Fe2 N17 C36 C35 -172.8(5) . . . . ?
N8 C19 C20 N9 -3.9(11) . . . . ?
N8 C19 C20 C21 174.1(10) . . . . ?
N8 C19 C18 C17 0.1(14) . . . . ?
N8 C15 C16 C17 -1.1(13) . . . . ?
N6 N7 C14 C13 0.5(10) . . . . ?
N6 N7 C14 C15 179.5(7) . . . . ?
N13 C26 C25 N12 3.5(11) . . . . ?
N13 C26 C25 C24 -170.8(11) . . . . ?
N13 C26 C27 C28 1.6(13) . . . . ?
N2 N1 C1 C2 0.9(10) . . . . ?
N2 C3 C4 N3 1.0(10) . . . . ?
N2 C3 C4 C5 -179.9(8) . . . . ?
N2 C3 C2 C1 1.3(10) . . . . ?
N7 N6 C12 C13 0.8(11) . . . . ?
N7 C14 C13 C12 0.0(10) . . . . ?
N7 C14 C15 N8 1.3(11) . . . . ?
N7 C14 C15 C16 -178.4(9) . . . . ?
N15 N14 C31 C30 178.7(7) . . . . ?
N15 N14 C31 C32 0.9(10) . . . . ?
N15 C33 C32 C31 0.5(11) . . . . ?
N9 N10 C22 C21 1.4(11) . . . . ?
N9 C20 C21 C22 1.6(10) . . . . ?
N11 N12 C25 C26 -176.7(7) . . . . ?
N11 N12 C25 C24 -1.0(10) . . . . ?
N11 C23 C24 C25 -0.7(12) . . . . ?
N21 C45 C47 C49 2.2(15) . . . . ?
N28 C92 C90 C88 -1.9(18) . . . . ?
N1 N2 C3 C4 174.9(7) . . . . ?
N1 N2 C3 C2 -0.8(10) . . . . ?
N25 C69 C71 C73 -1.1(14) . . . . ?
N25 C70 C72 C73 -0.7(14) . . . . ?
N18 C37 C38 C39 0.0(14) . . . . ?
N18 C37 C36 N17 -6.0(11) . . . . ?
N18 C37 C36 C35 171.1(9) . . . . ?
N18 C41 C40 C39 -0.4(13) . . . . ?
N3 C8 C9 N4 -4.3(11) . . . . ?
N3 C8 C9 C10 174.8(10) . . . . ?
N3 C8 C7 C6 -0.6(13) . . . . ?
N3 C4 C5 C6 -2.7(13) . . . . ?
N5 N4 C9 C8 179.2(8) . . . . ?
N5 N4 C9 C10 -0.1(10) . . . . ?
N20 N19 C42 C43 1.0(10) . . . . ?
N20 N19 C42 C41 175.6(7) . . . . ?
C14 C13 C12 N6 -0.5(11) . . . . ?
C14 C15 C16 C17 178.6(8) . . . . ?
N19 N20 C44 C43 0.2(11) . . . . ?
N19 C42 C41 N18 0.5(11) . . . . ?
N19 C42 C41 C40 -176.9(8) . . . . ?
C13 C14 C15 N8 -180.0(9) . . . . ?
C13 C14 C15 C16 0.3(17) . . . . ?
N12 N11 C23 C24 0.2(13) . . . . ?
N12 C25 C24 C23 1.1(11) . . . . ?
C8 N3 C4 C3 -178.9(7) . . . . ?
C8 N3 C4 C5 1.9(13) . . . . ?
C8 C9 C10 C11 -180.0(10) . . . . ?
C8 C7 C6 C5 -0.2(13) . . . . ?
C19 N8 C15 C14 -179.5(7) . . . . ?
C19 N8 C15 C16 0.2(13) . . . . ?
C19 C20 C21 C22 -176.5(10) . . . . ?
N14 N15 C33 C32 0.1(11) . . . . ?
N14 C31 C30 N13 -1.8(11) . . . . ?
N14 C31 C30 C29 -178.9(9) . . . . ?
N14 C31 C32 C33 -0.8(11) . . . . ?
N17 N16 C34 C35 -0.1(10) . . . . ?
N4 N5 C11 C10 -1.8(11) . . . . ?
N4 C9 C10 C11 -0.8(11) . . . . ?
N16 N17 C36 C37 178.4(7) . . . . ?
N16 N17 C36 C35 0.5(9) . . . . ?
C37 N18 C41 C42 -177.6(7) . . . . ?
C37 N18 C41 C40 0.1(12) . . . . ?
C37 C38 C39 C40 -0.3(14) . . . . ?
C38 C37 C36 N17 177.7(9) . . . . ?
C38 C37 C36 C35 -5.3(17) . . . . ?
N24 C68 C66 C64 2.2(16) . . . . ?
C84 C85 C83 C81 0.5(14) . . . . ?
C15 N8 C19 C20 -176.2(7) . . . . ?
C15 N8 C19 C18 0.3(13) . . . . ?
C15 C14 C13 C12 -178.8(10) . . . . ?
C15 C16 C17 C18 1.4(14) . . . . ?
N10 N9 C20 C19 177.7(7) . . . . ?
N10 N9 C20 C21 -0.8(10) . . . . ?
N10 C22 C21 C20 -1.7(10) . . . . ?
C89 C88 C90 C92 2.1(15) . . . . ?
C89 C88 C87 C86 58.9(12) . . . . ?
C3 N2 N1 C1 -0.1(10) . . . . ?
C3 C4 C5 C6 178.3(9) . . . . ?
C3 C2 C1 N1 -1.4(10) . . . . ?
C45 N21 C46 C48 2.7(14) . . . . ?
C45 C47 C49 C48 -0.8(14) . . . . ?
C45 C47 C49 C50 -180.0(9) . . . . ?
C16 C17 C18 C19 -1.0(14) . . . . ?
C53 C52 C51 C50 -140.7(9) . . . . ?
C9 C8 C7 C6 177.7(9) . . . . ?
C9 C10 C11 N5 1.6(11) . . . . ?
C92 N28 C91 C89 0.2(15) . . . . ?
C86 C85 C83 C81 179.3(9) . . . . ?
C85 C84 C82 N27 -2.0(16) . . . . ?
C85 C86 C87 C88 -176.1(8) . . . . ?
C85 C83 C81 N27 -1.4(16) . . . . ?
C48 C49 C50 C51 -111.8(10) . . . . ?
C20 N9 N10 C22 -0.4(10) . . . . ?
C20 C19 C18 C17 175.8(9) . . . . ?
C12 N6 N7 Fe1 -178.2(7) . . . . ?
C12 N6 N7 C14 -0.8(10) . . . . ?
C68 N24 C67 C65 0.5(14) . . . . ?
C4 N3 C8 C9 -178.8(8) . . . . ?
C4 N3 C8 C7 -0.3(13) . . . . ?
C4 C3 C2 C1 -173.3(9) . . . . ?
C4 C5 C6 C7 1.8(13) . . . . ?
C43 C42 C41 N18 173.2(10) . . . . ?
C43 C42 C41 C40 -4.2(17) . . . . ?
C55 C53 C52 C54 1.6(14) . . . . ?
C55 C53 C52 C51 -177.2(9) . . . . ?
C55 N22 C56 C54 1.7(16) . . . . ?
C2 C3 C4 N3 175.5(10) . . . . ?
C2 C3 C4 C5 -5.5(16) . . . . ?
C46 N21 C45 C47 -3.0(14) . . . . ?
C46 C48 C49 C47 0.4(13) . . . . ?
C46 C48 C49 C50 179.6(8) . . . . ?
C47 C49 C50 C51 67.4(12) . . . . ?
C7 C8 C9 N4 177.3(9) . . . . ?
C7 C8 C9 C10 -3.6(18) . . . . ?
C91 N28 C92 C90 0.8(17) . . . . ?
C91 C89 C88 C90 -1.2(14) . . . . ?
C91 C89 C88 C87 174.2(9) . . . . ?
C42 C43 C44 N20 0.4(11) . . . . ?
C42 C41 C40 C39 176.8(9) . . . . ?
C88 C89 C91 N28 0.1(15) . . . . ?
C26 N13 C30 C29 -1.1(13) . . . . ?
C26 N13 C30 C31 -178.5(8) . . . . ?
C26 C25 C24 C23 175.5(10) . . . . ?
C26 C27 C28 C29 -0.7(14) . . . . ?
C34 C35 C36 N17 -0.6(10) . . . . ?
C34 C35 C36 C37 -177.7(10) . . . . ?
C54 C52 C51 C50 40.7(13) . . . . ?
C69 N25 C70 C72 1.5(13) . . . . ?
C52 C53 C55 N22 -1.8(17) . . . . ?
C52 C54 C56 N22 -1.9(16) . . . . ?
C52 C51 C50 C49 177.8(8) . . . . ?
C49 C48 C46 N21 -1.5(14) . . . . ?
C11 N5 N4 Fe1 174.1(7) . . . . ?
C11 N5 N4 C9 1.2(10) . . . . ?
C71 C73 C74 C75 -145.7(9) . . . . ?
C71 C73 C72 C70 -0.9(13) . . . . ?
C36 N17 N16 C34 -0.3(9) . . . . ?
C36 C37 C38 C39 176.0(9) . . . . ?
C36 C35 C34 N16 0.4(9) . . . . ?
C25 C26 C27 C28 -178.0(9) . . . . ?
C64 C65 C67 N24 -0.2(14) . . . . ?
C82 N27 C81 C83 0.6(15) . . . . ?
C82 C84 C85 C86 -177.7(9) . . . . ?
C82 C84 C85 C83 1.0(14) . . . . ?
C33 N15 N14 Fe2 178.7(8) . . . . ?
C33 N15 N14 C31 -0.6(10) . . . . ?
C30 N13 C26 C25 179.0(8) . . . . ?
C30 N13 C26 C27 -0.7(13) . . . . ?
C30 C29 C28 C27 -1.1(14) . . . . ?
C30 C31 C32 C33 -177.9(10) . . . . ?
C44 N20 N19 Fe2 176.0(7) . . . . ?
C44 N20 N19 C42 -0.8(10) . . . . ?
C44 C43 C42 N19 -0.9(11) . . . . ?
C44 C43 C42 C41 -173.8(10) . . . . ?
C62 C61 C59 C57 176.3(9) . . . . ?
C62 C61 C60 C58 -177.6(11) . . . . ?
C27 C26 C25 N12 -176.8(8) . . . . ?
C27 C26 C25 C24 8.9(17) . . . . ?
C41 N18 C37 C38 0.1(13) . . . . ?
C41 N18 C37 C36 -176.6(7) . . . . ?
C41 C40 C39 C38 0.5(14) . . . . ?
C70 N25 C69 C71 -0.6(14) . . . . ?
C74 C73 C71 C69 -176.0(8) . . . . ?
C74 C73 C72 C70 176.8(8) . . . . ?
C74 C75 C76 C78 -98.0(10) . . . . ?
C74 C75 C76 C77 80.9(12) . . . . ?
C61 C62 C63 C64 177.2(8) . . . . ?
C61 C59 C57 N23 1.6(16) . . . . ?
C61 C60 C58 N23 1(2) . . . . ?
C90 C88 C87 C86 -125.8(10) . . . . ?
C18 C19 C20 N9 180.0(9) . . . . ?
C18 C19 C20 C21 -2.0(17) . . . . ?
C28 C29 C30 N13 2.0(13) . . . . ?
C28 C29 C30 C31 178.9(9) . . . . ?
C59 C61 C60 C58 2.3(18) . . . . ?
C80 C78 C76 C75 178.8(8) . . . . ?
C80 C78 C76 C77 -0.2(14) . . . . ?
C80 N26 C79 C77 -0.6(16) . . . . ?
C56 N22 C55 C53 0.2(16) . . . . ?
C56 C54 C52 C53 0.2(14) . . . . ?
C56 C54 C52 C51 178.9(9) . . . . ?
C65 C64 C66 C68 -1.7(14) . . . . ?
C65 C64 C63 C62 -106.9(10) . . . . ?
C72 C73 C71 C69 1.8(13) . . . . ?
C72 C73 C74 C75 36.6(13) . . . . ?
C57 N23 C58 C60 -3(2) . . . . ?
C23 N11 N12 Fe2 -171.8(8) . . . . ?
C23 N11 N12 C25 0.5(11) . . . . ?
C81 N27 C82 C84 1.2(15) . . . . ?
C60 C61 C59 C57 -3.6(16) . . . . ?
C87 C86 C85 C84 52.3(12) . . . . ?
C87 C86 C85 C83 -126.4(9) . . . . ?
C87 C88 C90 C92 -173.4(10) . . . . ?
C66 C64 C65 C67 0.8(13) . . . . ?
C66 C64 C63 C62 71.3(12) . . . . ?
C76 C78 C80 N26 -0.7(15) . . . . ?
C76 C75 C74 C73 -179.5(8) . . . . ?
C76 C77 C79 N26 -0.3(17) . . . . ?
C32 C31 C30 N13 175.2(10) . . . . ?
C32 C31 C30 C29 -1.9(18) . . . . ?
C58 N23 C57 C59 1.9(17) . . . . ?
C79 N26 C80 C78 1.0(15) . . . . ?
C79 C77 C76 C78 0.6(15) . . . . ?
C79 C77 C76 C75 -178.3(9) . . . . ?
C67 N24 C68 C66 -1.5(15) . . . . ?
C63 C64 C65 C67 179.1(9) . . . . ?
C63 C64 C66 C68 180.0(9) . . . . ?
C63 C62 C61 C59 33.4(13) . . . . ?
C63 C62 C61 C60 -146.7(10) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.789
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5620(12) 5732 30669 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4380(12) 5725 30669 nmt 1.0005 -0.0001 0.0005 -0.0012 -0.9995 -0.0002
-0.8871 0.0003 -0.9999

_twin_special_details            
;
Component 2 rotated by 179.9884° 
 around [0.91 -0.00 -0.41] (reciprocal) or [1.00 0.00 0.00] (direct)
;
# start Validation Reply Form
_vrf_PLAT601_ltb-103-002_135_mptwinred_twin1_hklf4 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         41 Ang**3
RESPONSE: There is no residual density within the voids to model any solvent.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ltb-103-002_190at_mpred_ref
_database_code_depnum_ccdc_archive 'CCDC 2102726'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(F6 P), 2(C12 H12 N2)'
_chemical_formula_sum            'C46 H42 F12 Fe N14 P2'
_chemical_formula_weight         1136.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C46 H38 P2 F12 N14'
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'
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'
P P 0.2955 0.4335 '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                   9.55236(16)
_cell_length_b                   18.1504(3)
_cell_length_c                   15.00388(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.1107(14)
_cell_angle_gamma                90
_cell_volume                     2543.46(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8869
_cell_measurement_temperature    189.99(15)
_cell_measurement_theta_max      71.9080
_cell_measurement_theta_min      3.8390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.800
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 1 2 0.0891
2 10 -5 0.0842
0 6 8 0.0424
-5 6 2 0.0720
-4 -2 -6 0.0974
-1 -5 -8 0.1490
4 -7 -4 0.1751
5 0 5 0.1066
-2 -9 5 0.1003
6 -2 -2 0.1358

_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.195
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.1628 1.3536 1.8432 0.1865 0.3030 -0.9346
1.5603 9.6503 -5.4143 -0.5094 -0.8330 -0.2158
-0.0228 6.3962 8.0021 0.8518 -0.5212 -0.0519
-5.2697 6.2180 1.8989 0.2160 -0.1337 -0.9672
-3.6918 -1.7281 -6.3059 -0.6615 0.4037 -0.6320
-1.4430 -4.9773 -7.8639 -0.8332 0.5094 -0.2148
4.4891 -7.3839 -4.2368 -0.4628 0.2845 0.8395
4.6060 -0.2423 4.8575 0.5049 -0.3076 0.8065
-2.0486 -9.3882 5.4836 0.5170 0.8453 0.1348
6.1361 -1.6955 -1.6630 -0.1696 -0.2753 0.9463

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18071
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.024
_diffrn_reflns_theta_min         3.874
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      189.99(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_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  31.00   1.00    3.00    --  -42.41  57.00 150.00  102
  2  ω   -116.00 -14.00   1.00    3.00    --  -42.41 -57.00-150.00  102
  3  ω    -71.00  31.00   1.00    3.00    --  -42.41  57.00   0.00  102
  4  ω     57.00  82.00   1.00    3.00    --   42.41 -99.00 -30.00   25
  5  ω     11.00  37.00   1.00    3.00    --   42.41 -99.00  60.00   26
  6  ω     92.00 117.00   1.00   12.00    --  104.03-125.00 -90.00   25
  7  ω     32.00 130.00   1.00   12.00    --  104.03 -45.00-150.00   98
  8  ω     32.00 129.00   1.00   12.00    --  104.03 -77.00 120.00   97
  9  ω     23.00  66.00   1.00   12.00    --  104.03 -94.00  60.00   43
 10  ω     33.00  71.00   1.00   12.00    --  104.03 -61.00 -30.00   38
 11  ω     22.00  54.00   1.00   12.00    --  104.03 -94.00-150.00   32
 12  ω     37.00  62.00   1.00   12.00    --  104.03-125.00 -90.00   25
 13  ω     95.00 128.00   1.00   12.00    --  104.03 -30.00  30.00   33
 14  ω     48.00  76.00   1.00   12.00    --  104.03 -30.00  30.00   28
 15  ω    102.00 146.00   1.00   12.00    --  104.03  77.00 -90.00   44
 16  ω     58.00 109.00   1.00   12.00    --  104.03 -94.00 -30.00   51
 17  ω     36.00 118.00   1.00   12.00    --  104.03-125.00 120.00   82
 18  ω    104.00 130.00   1.00   12.00    --  104.03  91.00 -29.00   26
 19  ω    147.00 173.00   1.00   12.00    --  104.03 125.00  30.00   26
 20  ω     17.00 165.00   1.00   12.00    --  104.03   0.00  90.00  148
;
_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      0.0014902000
_diffrn_orient_matrix_UB_12      0.0046253000
_diffrn_orient_matrix_UB_13      0.1027581000
_diffrn_orient_matrix_UB_21      -0.0671966000
_diffrn_orient_matrix_UB_22      -0.0773998000
_diffrn_orient_matrix_UB_23      -0.0034644000
_diffrn_orient_matrix_UB_31      0.1505096000
_diffrn_orient_matrix_UB_32      -0.0345846000
_diffrn_orient_matrix_UB_33      0.0215926000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.882
_reflns_Friedel_fraction_max     0.838
_reflns_number_gt                8530
_reflns_number_total             9158
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 3419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.005(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.066
_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)+(0.0771P)²+0.5195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F6A) = Uanis(F6B)
Uanis(F3A) = Uanis(F3B)
Uanis(F4A) = Uanis(F4B)
Uanis(F5A) = Uanis(F5B)
3. Rigid body (RIGU) restrains
 P1, F4B, F3B, F5B, F6B, F6A, F3A, F4A, F1, F5A, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F6B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=1-FVAR(1)
 Sof(F3A)=Sof(F6A)=Sof(F4A)=Sof(F5A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C41(H41a,H41b), C40(H40a,H40b), C29(H29a,H29b), C28(H28a,H28b)
5.b Aromatic/amide H refined with riding coordinates:
 N10(H10), N5(H5), N6(H6), N1(H1), C22(H22), C21(H21), C11(H11), C10(H10a),
 C43(H43), C17(H17), C32(H32), C16(H16), C37(H37), C18(H18), C7(H7), C46(H46),
 C5(H5a), C6(H6a), C44(H44), C13(H13), C33(H33), C26(H26), C23(H23), C24(H24),
 C12(H12), C35(H35), C25(H25), C36(H36), C2(H2), C31(H31), C45(H45), C34(H34),
 C38(H38), C1(H1a)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.49624(6) 0.50940(4) 0.23698(4) 0.03855(16) Uani 1 1 d . . . . .
P2 P 0.49160(12) 0.32602(8) 0.74559(7) 0.0465(3) Uani 1 1 d . . . . .
P1 P 0.01964(13) 0.64498(7) 0.71701(9) 0.0502(3) Uani 1 1 d . U . . .
F12 F 0.6110(3) 0.3205(2) 0.68562(19) 0.0603(7) Uani 1 1 d . . . . .
F7 F 0.6132(3) 0.3283(2) 0.83638(19) 0.0667(8) Uani 1 1 d . . . . .
F11 F 0.4969(4) 0.4138(2) 0.7399(2) 0.0765(10) Uani 1 1 d . . . . .
F10 F 0.3699(3) 0.3247(2) 0.65430(19) 0.0680(8) Uani 1 1 d . . . . .
F8 F 0.4866(4) 0.2386(2) 0.7508(2) 0.0698(8) Uani 1 1 d . . . . .
F2 F 0.0196(4) 0.6058(2) 0.6216(3) 0.0833(11) Uani 1 1 d . U . . .
F9 F 0.3729(3) 0.3318(2) 0.8058(2) 0.0714(9) Uani 1 1 d . . . . .
N10 N 0.7385(4) 0.3782(2) 0.2236(3) 0.0497(9) Uani 1 1 d . . . . .
H10 H 0.7716 0.3715 0.2809 0.060 Uiso 1 1 calc R U . . .
N8 N 0.4398(4) 0.5117(2) 0.09164(19) 0.0405(7) Uani 1 1 d . . . . .
N5 N 0.2280(4) 0.3910(2) 0.2300(3) 0.0496(9) Uani 1 1 d . . . . .
H5 H 0.1930 0.3921 0.1723 0.059 Uiso 1 1 calc R U . . .
N9 N 0.6353(4) 0.4267(2) 0.1894(2) 0.0434(8) Uani 1 1 d . . . . .
N4 N 0.3427(4) 0.4301(2) 0.2716(2) 0.0439(8) Uani 1 1 d . . . . .
N3 N 0.5506(4) 0.4970(2) 0.3819(2) 0.0391(7) Uani 1 1 d . . . . .
N13 N 0.8556(5) 0.3753(3) 0.4098(3) 0.0565(10) Uani 1 1 d . . . . .
N7 N 0.3294(4) 0.5947(2) 0.2014(2) 0.0431(8) Uani 1 1 d . . . . .
N2 N 0.6771(4) 0.5836(2) 0.2847(2) 0.0432(8) Uani 1 1 d . . . . .
F1 F 0.0180(5) 0.6856(3) 0.8104(3) 0.0956(13) Uani 1 1 d . U . . .
N6 N 0.2633(4) 0.6454(2) 0.2430(3) 0.0517(9) Uani 1 1 d . . . . .
H6 H 0.2773 0.6510 0.3011 0.062 Uiso 1 1 calc R U . . .
N11 N 0.6941(5) 0.6616(3) 1.0617(3) 0.0588(11) Uani 1 1 d . . . . .
C9 C 0.3603(5) 0.4123(2) 0.3603(3) 0.0422(9) Uani 1 1 d . . . . .
C14 C 0.2768(4) 0.6038(3) 0.1116(3) 0.0434(9) Uani 1 1 d . . . . .
N14 N 1.1093(5) 0.4007(3) 1.0449(3) 0.0584(10) Uani 1 1 d . . . . .
C8 C 0.4781(5) 0.4493(2) 0.4225(3) 0.0418(9) Uani 1 1 d . . . . .
C3 C 0.7283(5) 0.5850(3) 0.3756(3) 0.0443(9) Uani 1 1 d . . . . .
N1 N 0.7577(4) 0.6317(2) 0.2501(3) 0.0528(10) Uani 1 1 d . . . . .
H1 H 0.7481 0.6410 0.1929 0.063 Uiso 1 1 calc R U . . .
N12 N 0.3496(5) 0.6559(3) 0.4325(3) 0.0609(11) Uani 1 1 d . . . . .
C22 C 0.7839(5) 0.3409(3) 0.1569(3) 0.0554(11) Uani 1 1 d . . . . .
H22 H 0.8541 0.3046 0.1649 0.067 Uiso 1 1 calc R U . . .
C42 C 1.0008(5) 0.3984(3) 0.8563(3) 0.0484(10) Uani 1 1 d . . . . .
C15 C 0.3354(5) 0.5566(2) 0.0493(3) 0.0430(9) Uani 1 1 d . . . . .
C20 C 0.6161(5) 0.4197(3) 0.0986(3) 0.0434(9) Uani 1 1 d . . . . .
C21 C 0.7069(5) 0.3670(3) 0.0749(3) 0.0519(11) Uani 1 1 d . . . . .
H21 H 0.7141 0.3524 0.0166 0.062 Uiso 1 1 calc R U . . .
C19 C 0.5057(5) 0.4666(3) 0.0428(3) 0.0436(9) Uani 1 1 d . . . . .
C39 C 0.9790(5) 0.3789(3) 0.5961(3) 0.0556(12) Uani 1 1 d . . . . .
C4 C 0.6594(5) 0.5356(2) 0.4306(3) 0.0422(9) Uani 1 1 d . . . . .
C11 C 0.1748(6) 0.3500(3) 0.2896(4) 0.0586(12) Uani 1 1 d . . . . .
H11 H 0.0958 0.3190 0.2757 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2579(5) 0.3622(3) 0.3746(3) 0.0522(11) Uani 1 1 d . . . . .
H10A H 0.2477 0.3414 0.4296 0.063 Uiso 1 1 calc R U . . .
F3A F 0.1849(11) 0.6302(7) 0.7596(7) 0.087(2) Uani 0.470(6) 1 d . U P A 1
C43 C 0.9485(6) 0.4465(3) 0.9128(4) 0.0587(12) Uani 1 1 d . . . . .
H43 H 0.8753 0.4792 0.8888 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3595(6) 0.5104(3) -0.0951(3) 0.0579(12) Uani 1 1 d . . . . .
H17 H 0.3314 0.5095 -0.1583 0.069 Uiso 1 1 calc R U . . .
C32 C 0.5233(6) 0.6884(3) 0.5657(3) 0.0585(12) Uani 1 1 d . . . . .
H32 H 0.6042 0.7156 0.5917 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2922(6) 0.5566(3) -0.0449(3) 0.0537(11) Uani 1 1 d . . . . .
H16 H 0.2188 0.5874 -0.0737 0.064 Uiso 1 1 calc R U . . .
C37 C 1.0163(6) 0.4286(3) 0.5358(4) 0.0592(12) Uani 1 1 d . . . . .
H37 H 1.0844 0.4647 0.5567 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4691(6) 0.4651(3) -0.0515(3) 0.0523(11) Uani 1 1 d . . . . .
H18 H 0.5171 0.4344 -0.0847 0.063 Uiso 1 1 calc R U . . .
C7 C 0.5121(5) 0.4377(3) 0.5166(3) 0.0499(10) Uani 1 1 d . . . . .
H7 H 0.4613 0.4042 0.5445 0.060 Uiso 1 1 calc R U . . .
C46 C 1.1593(6) 0.3538(3) 0.9906(4) 0.0601(13) Uani 1 1 d . . . . .
H46 H 1.2322 0.3216 1.0168 0.072 Uiso 1 1 calc R U . . .
C41 C 0.9398(5) 0.3985(3) 0.7549(3) 0.0553(11) Uani 1 1 d . . . . .
H41A H 0.8635 0.3623 0.7418 0.066 Uiso 1 1 calc R U . . .
H41B H 0.8976 0.4464 0.7379 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6991(5) 0.5274(3) 0.5246(3) 0.0491(10) Uani 1 1 d . . . . .
H5A H 0.7743 0.5547 0.5584 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6250(5) 0.4783(3) 0.5667(3) 0.0521(11) Uani 1 1 d . . . . .
H6A H 0.6505 0.4721 0.6296 0.063 Uiso 1 1 calc R U . . .
C44 C 1.1078(6) 0.3507(3) 0.8966(3) 0.0576(12) Uani 1 1 d . . . . .
H44 H 1.1453 0.3168 0.8615 0.069 Uiso 1 1 calc R U . . .
C13 C 0.1777(5) 0.6613(3) 0.0969(3) 0.0563(12) Uani 1 1 d . . . . .
H13 H 0.1264 0.6789 0.0413 0.068 Uiso 1 1 calc R U . . .
C27 C 0.6073(6) 0.6876(3) 0.8741(3) 0.0589(12) Uani 1 1 d . . . . .
C33 C 0.2868(6) 0.6142(4) 0.4851(4) 0.0657(14) Uani 1 1 d . . . . .
H33 H 0.2049 0.5883 0.4580 0.079 Uiso 1 1 calc R U . . .
C26 C 0.7340(6) 0.6522(4) 0.9104(4) 0.0675(14) Uani 1 1 d . . . . .
H26 H 0.7938 0.6369 0.8725 0.081 Uiso 1 1 calc R U . . .
C30 C 0.4573(5) 0.6435(3) 0.6201(3) 0.0520(10) Uani 1 1 d . . . . .
C23 C 0.5722(6) 0.6954(4) 1.0268(4) 0.0633(14) Uani 1 1 d . . . . .
H23 H 0.5148 0.7106 1.0663 0.076 Uiso 1 1 calc R U . . .
C24 C 0.7721(6) 0.6396(4) 1.0026(4) 0.0676(14) Uani 1 1 d . . . . .
H24 H 0.8568 0.6143 1.0250 0.081 Uiso 1 1 calc R U . . .
C12 C 0.1726(5) 0.6862(3) 0.1823(4) 0.0590(12) Uani 1 1 d . . . . .
H12 H 0.1162 0.7247 0.1958 0.071 Uiso 1 1 calc R U . . .
C35 C 0.9527(6) 0.4250(3) 0.4444(3) 0.0585(12) Uani 1 1 d . . . . .
H35 H 0.9797 0.4593 0.4052 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5258(6) 0.7092(4) 0.9355(4) 0.0662(14) Uani 1 1 d . . . . .
H25 H 0.4390 0.7331 0.9148 0.079 Uiso 1 1 calc R U . . .
C36 C 0.8186(6) 0.3267(3) 0.4675(4) 0.0614(12) Uani 1 1 d . . . . .
H36 H 0.7508 0.2911 0.4444 0.074 Uiso 1 1 calc R U . . .
C2 C 0.8402(6) 0.6343(3) 0.3982(3) 0.0612(13) Uani 1 1 d . . . . .
H2 H 0.8936 0.6454 0.4559 0.073 Uiso 1 1 calc R U . . .
C31 C 0.3358(6) 0.6070(4) 0.5778(4) 0.0641(14) Uani 1 1 d . . . . .
H31 H 0.2867 0.5774 0.6116 0.077 Uiso 1 1 calc R U . . .
C45 C 1.0057(7) 0.4456(3) 1.0053(4) 0.0657(14) Uani 1 1 d . . . . .
H45 H 0.9691 0.4786 1.0421 0.079 Uiso 1 1 calc R U . . .
C34 C 0.4676(6) 0.6924(3) 0.4730(3) 0.0600(13) Uani 1 1 d . . . . .
H34 H 0.5141 0.7216 0.4373 0.072 Uiso 1 1 calc R U . . .
C38 C 0.8767(6) 0.3270(4) 0.5604(4) 0.0645(13) Uani 1 1 d . . . . .
H38 H 0.8470 0.2924 0.5984 0.077 Uiso 1 1 calc R U . . .
F6A F 0.0600(13) 0.7205(7) 0.6767(10) 0.093(2) Uani 0.470(6) 1 d . U P A 1
F4A F -0.0204(12) 0.5761(6) 0.7720(7) 0.0919(19) Uani 0.470(6) 1 d . U P A 1
C1 C 0.8550(6) 0.6634(4) 0.3161(4) 0.0683(15) Uani 1 1 d . . . . .
H1A H 0.9213 0.6989 0.3078 0.082 Uiso 1 1 calc R U . . .
C40 C 1.0455(6) 0.3821(4) 0.6966(3) 0.0697(16) Uani 1 1 d . . . . .
H40A H 1.0912 0.3352 0.7152 0.084 Uiso 1 1 calc R U . . .
H40B H 1.1192 0.4197 0.7069 0.084 Uiso 1 1 calc R U . . .
F5A F -0.1439(13) 0.6638(8) 0.6914(10) 0.108(3) Uani 0.470(6) 1 d . U P A 1
C29 C 0.5176(6) 0.6329(4) 0.7206(3) 0.0646(14) Uani 1 1 d . . . . .
H29A H 0.4475 0.6068 0.7470 0.078 Uiso 1 1 calc R U . . .
H29B H 0.6019 0.6019 0.7277 0.078 Uiso 1 1 calc R U . . .
C28 C 0.5573(9) 0.7019(4) 0.7729(4) 0.0777(18) Uani 1 1 d . . . . .
H28A H 0.4751 0.7345 0.7633 0.093 Uiso 1 1 calc R U . . .
H28B H 0.6330 0.7264 0.7503 0.093 Uiso 1 1 calc R U . . .
F6B F 0.1347(12) 0.7023(6) 0.6947(8) 0.093(2) Uani 0.530(6) 1 d . U P A 2
F3B F 0.1411(9) 0.5878(6) 0.7529(6) 0.087(2) Uani 0.530(6) 1 d . U P A 2
F4B F -0.1037(11) 0.5872(5) 0.7263(7) 0.0919(19) Uani 0.530(6) 1 d . U P A 2
F5B F -0.1106(12) 0.6947(7) 0.6619(9) 0.108(3) Uani 0.530(6) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 2.134(3) . ?
Fe1 N9 2.220(4) . ?
Fe1 N4 2.193(4) . ?
Fe1 N3 2.139(3) . ?
Fe1 N7 2.206(4) . ?
Fe1 N2 2.190(4) . ?
P2 F12 1.597(3) . ?
P2 F7 1.594(3) . ?
P2 F11 1.597(4) . ?
P2 F10 1.600(3) . ?
P2 F8 1.590(4) . ?
P2 F9 1.594(3) . ?
P1 F2 1.599(4) . ?
P1 F1 1.587(4) . ?
P1 F3A 1.597(9) . ?
P1 F6A 1.578(12) . ?
P1 F4A 1.589(10) . ?
P1 F5A 1.567(12) . ?
P1 F6B 1.599(10) . ?
P1 F3B 1.565(9) . ?
P1 F4B 1.605(8) . ?
P1 F5B 1.617(10) . ?
N10 H10 0.8600 . ?
N10 N9 1.341(5) . ?
N10 C22 1.353(7) . ?
N8 C15 1.340(6) . ?
N8 C19 1.341(6) . ?
N5 H5 0.8600 . ?
N5 N4 1.345(5) . ?
N5 C11 1.342(7) . ?
N9 C20 1.342(5) . ?
N4 C9 1.347(5) . ?
N3 C8 1.334(6) . ?
N3 C4 1.337(6) . ?
N13 C35 1.319(8) . ?
N13 C36 1.334(8) . ?
N7 N6 1.341(5) . ?
N7 C14 1.346(5) . ?
N2 C3 1.349(5) . ?
N2 N1 1.339(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.341(7) . ?
N11 C23 1.323(8) . ?
N11 C24 1.333(7) . ?
C9 C8 1.465(6) . ?
C9 C10 1.385(7) . ?
C14 C15 1.464(6) . ?
C14 C13 1.395(7) . ?
N14 C46 1.333(7) . ?
N14 C45 1.323(8) . ?
C8 C7 1.396(6) . ?
C3 C4 1.465(6) . ?
C3 C2 1.382(7) . ?
N1 H1 0.8600 . ?
N1 C1 1.337(7) . ?
N12 C33 1.326(8) . ?
N12 C34 1.338(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.378(7) . ?
C42 C43 1.382(7) . ?
C42 C41 1.511(6) . ?
C42 C44 1.378(7) . ?
C15 C16 1.387(6) . ?
C20 C21 1.387(7) . ?
C20 C19 1.472(6) . ?
C21 H21 0.9300 . ?
C19 C18 1.384(6) . ?
C39 C37 1.376(8) . ?
C39 C38 1.383(8) . ?
C39 C40 1.509(6) . ?
C4 C5 1.389(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.372(7) . ?
C10 H10A 0.9300 . ?
C43 H43 0.9300 . ?
C43 C45 1.381(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(8) . ?
C17 C18 1.382(7) . ?
C32 H32 0.9300 . ?
C32 C30 1.394(7) . ?
C32 C34 1.384(7) . ?
C16 H16 0.9300 . ?
C37 H37 0.9300 . ?
C37 C35 1.380(7) . ?
C18 H18 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.390(7) . ?
C46 H46 0.9300 . ?
C46 C44 1.394(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.497(8) . ?
C5 H5A 0.9300 . ?
C5 C6 1.372(7) . ?
C6 H6A 0.9300 . ?
C44 H44 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.369(8) . ?
C27 C26 1.377(8) . ?
C27 C25 1.382(8) . ?
C27 C28 1.515(7) . ?
C33 H33 0.9300 . ?
C33 C31 1.377(7) . ?
C26 H26 0.9300 . ?
C26 C24 1.374(8) . ?
C30 C31 1.371(7) . ?
C30 C29 1.510(6) . ?
C23 H23 0.9300 . ?
C23 C25 1.371(8) . ?
C24 H24 0.9300 . ?
C12 H12 0.9300 . ?
C35 H35 0.9300 . ?
C25 H25 0.9300 . ?
C36 H36 0.9300 . ?
C36 C38 1.388(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.375(8) . ?
C31 H31 0.9300 . ?
C45 H45 0.9300 . ?
C34 H34 0.9300 . ?
C38 H38 0.9300 . ?
C1 H1A 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.484(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 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
N8 Fe1 N9 74.02(14) . . ?
N8 Fe1 N4 102.51(13) . . ?
N8 Fe1 N3 175.07(16) . . ?
N8 Fe1 N7 74.00(14) . . ?
N8 Fe1 N2 109.55(14) . . ?
N4 Fe1 N9 96.15(15) . . ?
N4 Fe1 N7 91.86(14) . . ?
N3 Fe1 N9 102.81(13) . . ?
N3 Fe1 N4 73.87(13) . . ?
N3 Fe1 N7 109.18(13) . . ?
N3 Fe1 N2 74.08(13) . . ?
N7 Fe1 N9 148.00(13) . . ?
N2 Fe1 N9 92.12(14) . . ?
N2 Fe1 N4 147.93(13) . . ?
N2 Fe1 N7 97.34(15) . . ?
F12 P2 F10 89.62(16) . . ?
F7 P2 F12 90.27(17) . . ?
F7 P2 F11 89.7(2) . . ?
F7 P2 F10 179.3(2) . . ?
F11 P2 F12 89.88(19) . . ?
F11 P2 F10 89.7(2) . . ?
F8 P2 F12 89.85(19) . . ?
F8 P2 F7 90.5(2) . . ?
F8 P2 F11 179.7(2) . . ?
F8 P2 F10 90.2(2) . . ?
F8 P2 F9 90.3(2) . . ?
F9 P2 F12 179.7(2) . . ?
F9 P2 F7 89.50(17) . . ?
F9 P2 F11 89.9(2) . . ?
F9 P2 F10 90.60(17) . . ?
F2 P1 F6B 88.4(5) . . ?
F2 P1 F4B 85.7(4) . . ?
F2 P1 F5B 86.2(5) . . ?
F1 P1 F2 178.6(3) . . ?
F1 P1 F3A 85.2(4) . . ?
F1 P1 F4A 81.8(4) . . ?
F1 P1 F6B 91.0(5) . . ?
F1 P1 F4B 94.8(4) . . ?
F1 P1 F5B 92.5(5) . . ?
F3A P1 F2 95.6(4) . . ?
F6A P1 F2 89.8(5) . . ?
F6A P1 F1 89.1(5) . . ?
F6A P1 F3A 89.9(6) . . ?
F6A P1 F4A 170.9(6) . . ?
F4A P1 F2 99.3(4) . . ?
F4A P1 F3A 89.2(6) . . ?
F5A P1 F2 93.7(6) . . ?
F5A P1 F1 85.5(6) . . ?
F5A P1 F3A 170.5(7) . . ?
F5A P1 F6A 91.6(7) . . ?
F5A P1 F4A 87.9(6) . . ?
F6B P1 F4B 173.0(6) . . ?
F6B P1 F5B 91.1(6) . . ?
F3B P1 F2 82.8(4) . . ?
F3B P1 F1 98.5(4) . . ?
F3B P1 F6B 90.6(5) . . ?
F3B P1 F4B 92.4(6) . . ?
F3B P1 F5B 168.8(6) . . ?
F4B P1 F5B 84.8(6) . . ?
N9 N10 H10 124.2 . . ?
N9 N10 C22 111.7(4) . . ?
C22 N10 H10 124.2 . . ?
C15 N8 Fe1 120.0(3) . . ?
C15 N8 C19 120.0(3) . . ?
C19 N8 Fe1 120.0(3) . . ?
N4 N5 H5 124.2 . . ?
C11 N5 H5 124.2 . . ?
C11 N5 N4 111.7(4) . . ?
N10 N9 Fe1 139.7(3) . . ?
N10 N9 C20 105.1(4) . . ?
C20 N9 Fe1 115.2(3) . . ?
N5 N4 Fe1 139.2(3) . . ?
N5 N4 C9 104.6(4) . . ?
C9 N4 Fe1 116.2(3) . . ?
C8 N3 Fe1 119.6(3) . . ?
C8 N3 C4 120.6(3) . . ?
C4 N3 Fe1 119.7(3) . . ?
C35 N13 C36 117.2(4) . . ?
N6 N7 Fe1 139.1(3) . . ?
N6 N7 C14 105.5(3) . . ?
C14 N7 Fe1 115.3(3) . . ?
C3 N2 Fe1 115.8(3) . . ?
N1 N2 Fe1 138.8(3) . . ?
N1 N2 C3 105.4(4) . . ?
N7 N6 H6 124.4 . . ?
C12 N6 N7 111.3(4) . . ?
C12 N6 H6 124.4 . . ?
C23 N11 C24 116.3(4) . . ?
N4 C9 C8 116.1(4) . . ?
N4 C9 C10 111.4(4) . . ?
C10 C9 C8 132.5(4) . . ?
N7 C14 C15 117.1(4) . . ?
N7 C14 C13 110.4(4) . . ?
C13 C14 C15 132.4(4) . . ?
C45 N14 C46 116.7(4) . . ?
N3 C8 C9 114.2(3) . . ?
N3 C8 C7 121.8(4) . . ?
C7 C8 C9 124.0(4) . . ?
N2 C3 C4 116.6(4) . . ?
N2 C3 C2 110.9(4) . . ?
C2 C3 C4 132.4(4) . . ?
N2 N1 H1 124.5 . . ?
C1 N1 N2 111.1(4) . . ?
C1 N1 H1 124.5 . . ?
C33 N12 C34 117.1(4) . . ?
N10 C22 H22 126.4 . . ?
N10 C22 C21 107.1(4) . . ?
C21 C22 H22 126.4 . . ?
C43 C42 C41 120.3(4) . . ?
C44 C42 C43 117.2(4) . . ?
C44 C42 C41 122.5(5) . . ?
N8 C15 C14 113.5(3) . . ?
N8 C15 C16 121.1(4) . . ?
C16 C15 C14 125.4(4) . . ?
N9 C20 C21 111.4(4) . . ?
N9 C20 C19 116.9(4) . . ?
C21 C20 C19 131.7(4) . . ?
C22 C21 C20 104.7(4) . . ?
C22 C21 H21 127.6 . . ?
C20 C21 H21 127.6 . . ?
N8 C19 C20 113.9(3) . . ?
N8 C19 C18 121.6(4) . . ?
C18 C19 C20 124.6(4) . . ?
C37 C39 C38 116.9(5) . . ?
C37 C39 C40 121.3(5) . . ?
C38 C39 C40 121.9(5) . . ?
N3 C4 C3 113.7(3) . . ?
N3 C4 C5 121.0(4) . . ?
C5 C4 C3 125.3(4) . . ?
N5 C11 H11 126.1 . . ?
N5 C11 C10 107.7(4) . . ?
C10 C11 H11 126.1 . . ?
C9 C10 H10A 127.7 . . ?
C11 C10 C9 104.5(4) . . ?
C11 C10 H10A 127.7 . . ?
C42 C43 H43 120.3 . . ?
C45 C43 C42 119.4(5) . . ?
C45 C43 H43 120.3 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C30 C32 H32 120.2 . . ?
C34 C32 H32 120.2 . . ?
C34 C32 C30 119.5(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C39 C37 H37 120.0 . . ?
C39 C37 C35 120.1(5) . . ?
C35 C37 H37 120.0 . . ?
C19 C18 H18 120.8 . . ?
C17 C18 C19 118.4(4) . . ?
C17 C18 H18 120.8 . . ?
C8 C7 H7 121.4 . . ?
C6 C7 C8 117.2(4) . . ?
C6 C7 H7 121.4 . . ?
N14 C46 H46 118.4 . . ?
N14 C46 C44 123.2(5) . . ?
C44 C46 H46 118.4 . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C40 C41 C42 115.0(4) . . ?
C40 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5A 120.7 . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6A 119.6 . . ?
C42 C44 C46 119.4(5) . . ?
C42 C44 H44 120.3 . . ?
C46 C44 H44 120.3 . . ?
C14 C13 H13 127.6 . . ?
C12 C13 C14 104.7(4) . . ?
C12 C13 H13 127.6 . . ?
C26 C27 C25 116.1(5) . . ?
C26 C27 C28 122.8(5) . . ?
C25 C27 C28 121.1(6) . . ?
N12 C33 H33 118.1 . . ?
N12 C33 C31 123.8(5) . . ?
C31 C33 H33 118.1 . . ?
C27 C26 H26 120.0 . . ?
C24 C26 C27 120.1(5) . . ?
C24 C26 H26 120.0 . . ?
C32 C30 C29 122.3(5) . . ?
C31 C30 C32 117.1(5) . . ?
C31 C30 C29 120.6(5) . . ?
N11 C23 H23 118.2 . . ?
N11 C23 C25 123.6(5) . . ?
C25 C23 H23 118.2 . . ?
N11 C24 C26 123.5(5) . . ?
N11 C24 H24 118.2 . . ?
C26 C24 H24 118.2 . . ?
N6 C12 C13 108.0(5) . . ?
N6 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
N13 C35 C37 123.4(5) . . ?
N13 C35 H35 118.3 . . ?
C37 C35 H35 118.3 . . ?
C27 C25 H25 119.8 . . ?
C23 C25 C27 120.3(5) . . ?
C23 C25 H25 119.8 . . ?
N13 C36 H36 118.5 . . ?
N13 C36 C38 123.0(5) . . ?
C38 C36 H36 118.5 . . ?
C3 C2 H2 127.8 . . ?
C1 C2 C3 104.4(4) . . ?
C1 C2 H2 127.8 . . ?
C33 C31 H31 120.1 . . ?
C30 C31 C33 119.8(5) . . ?
C30 C31 H31 120.1 . . ?
N14 C45 C43 124.0(5) . . ?
N14 C45 H45 118.0 . . ?
C43 C45 H45 118.0 . . ?
N12 C34 C32 122.7(5) . . ?
N12 C34 H34 118.6 . . ?
C32 C34 H34 118.6 . . ?
C39 C38 C36 119.5(5) . . ?
C39 C38 H38 120.3 . . ?
C36 C38 H38 120.3 . . ?
N1 C1 C2 108.2(5) . . ?
N1 C1 H1A 125.9 . . ?
C2 C1 H1A 125.9 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 C39 113.4(4) . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C28 C29 C30 115.0(5) . . ?
C28 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 C27 112.2(5) . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 C15 C14 3.7(5) . . . . ?
Fe1 N8 C15 C16 -176.9(4) . . . . ?
Fe1 N8 C19 C20 -1.1(5) . . . . ?
Fe1 N8 C19 C18 178.1(4) . . . . ?
Fe1 N9 C20 C21 -179.9(3) . . . . ?
Fe1 N9 C20 C19 -0.7(5) . . . . ?
Fe1 N4 C9 C8 1.2(5) . . . . ?
Fe1 N4 C9 C10 179.9(3) . . . . ?
Fe1 N3 C8 C9 -3.0(5) . . . . ?
Fe1 N3 C8 C7 178.2(3) . . . . ?
Fe1 N3 C4 C3 1.4(5) . . . . ?
Fe1 N3 C4 C5 -178.6(3) . . . . ?
Fe1 N7 N6 C12 176.0(4) . . . . ?
Fe1 N7 C14 C15 0.2(5) . . . . ?
Fe1 N7 C14 C13 -177.0(3) . . . . ?
Fe1 N2 C3 C4 1.5(5) . . . . ?
Fe1 N2 C3 C2 -179.0(4) . . . . ?
Fe1 N2 N1 C1 178.4(4) . . . . ?
N10 N9 C20 C21 0.0(5) . . . . ?
N10 N9 C20 C19 179.2(4) . . . . ?
N10 C22 C21 C20 -0.4(6) . . . . ?
N8 C15 C16 C17 -0.9(8) . . . . ?
N8 C19 C18 C17 -1.5(8) . . . . ?
N5 N4 C9 C8 -178.5(4) . . . . ?
N5 N4 C9 C10 0.2(5) . . . . ?
N5 C11 C10 C9 0.3(6) . . . . ?
N9 N10 C22 C21 0.4(6) . . . . ?
N9 C20 C21 C22 0.3(6) . . . . ?
N9 C20 C19 N8 1.1(6) . . . . ?
N9 C20 C19 C18 -178.1(4) . . . . ?
N4 N5 C11 C10 -0.2(6) . . . . ?
N4 C9 C8 N3 1.1(6) . . . . ?
N4 C9 C8 C7 179.9(4) . . . . ?
N4 C9 C10 C11 -0.3(6) . . . . ?
N3 C8 C7 C6 0.2(7) . . . . ?
N3 C4 C5 C6 0.5(7) . . . . ?
N13 C36 C38 C39 -0.8(9) . . . . ?
N7 N6 C12 C13 0.5(6) . . . . ?
N7 C14 C15 N8 -2.4(6) . . . . ?
N7 C14 C15 C16 178.2(4) . . . . ?
N7 C14 C13 C12 -0.3(6) . . . . ?
N2 C3 C4 N3 -1.9(6) . . . . ?
N2 C3 C4 C5 178.0(4) . . . . ?
N2 C3 C2 C1 0.1(7) . . . . ?
N2 N1 C1 C2 0.9(7) . . . . ?
N6 N7 C14 C15 177.8(4) . . . . ?
N6 N7 C14 C13 0.6(5) . . . . ?
N11 C23 C25 C27 0.0(10) . . . . ?
C9 C8 C7 C6 -178.5(4) . . . . ?
C14 N7 N6 C12 -0.7(5) . . . . ?
C14 C15 C16 C17 178.4(5) . . . . ?
C14 C13 C12 N6 -0.1(6) . . . . ?
N14 C46 C44 C42 0.6(9) . . . . ?
C8 N3 C4 C3 179.5(4) . . . . ?
C8 N3 C4 C5 -0.4(7) . . . . ?
C8 C9 C10 C11 178.2(5) . . . . ?
C8 C7 C6 C5 -0.1(7) . . . . ?
C3 N2 N1 C1 -0.8(6) . . . . ?
C3 C4 C5 C6 -179.4(4) . . . . ?
C3 C2 C1 N1 -0.6(7) . . . . ?
N1 N2 C3 C4 -179.0(4) . . . . ?
N1 N2 C3 C2 0.4(6) . . . . ?
N12 C33 C31 C30 -0.9(10) . . . . ?
C22 N10 N9 Fe1 179.6(4) . . . . ?
C22 N10 N9 C20 -0.2(5) . . . . ?
C42 C43 C45 N14 -0.3(10) . . . . ?
C42 C41 C40 C39 177.1(5) . . . . ?
C15 N8 C19 C20 -179.0(4) . . . . ?
C15 N8 C19 C18 0.3(7) . . . . ?
C15 C14 C13 C12 -176.9(5) . . . . ?
C20 C19 C18 C17 177.6(5) . . . . ?
C21 C20 C19 N8 -179.8(5) . . . . ?
C21 C20 C19 C18 1.0(8) . . . . ?
C19 N8 C15 C14 -178.4(4) . . . . ?
C19 N8 C15 C16 1.0(7) . . . . ?
C19 C20 C21 C22 -178.8(5) . . . . ?
C39 C37 C35 N13 -0.1(9) . . . . ?
C4 N3 C8 C9 178.9(4) . . . . ?
C4 N3 C8 C7 0.1(7) . . . . ?
C4 C3 C2 C1 179.4(5) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C11 N5 N4 Fe1 -179.6(4) . . . . ?
C11 N5 N4 C9 0.0(5) . . . . ?
C10 C9 C8 N3 -177.3(5) . . . . ?
C10 C9 C8 C7 1.5(8) . . . . ?
C43 C42 C41 C40 145.6(6) . . . . ?
C43 C42 C44 C46 -1.0(8) . . . . ?
C32 C30 C31 C33 1.7(9) . . . . ?
C32 C30 C29 C28 48.6(9) . . . . ?
C16 C17 C18 C19 1.5(8) . . . . ?
C37 C39 C38 C36 0.6(8) . . . . ?
C37 C39 C40 C41 116.2(6) . . . . ?
C18 C17 C16 C15 -0.4(8) . . . . ?
C46 N14 C45 C43 -0.2(9) . . . . ?
C41 C42 C43 C45 -180.0(5) . . . . ?
C41 C42 C44 C46 179.9(5) . . . . ?
C44 C42 C43 C45 0.9(8) . . . . ?
C44 C42 C41 C40 -35.3(8) . . . . ?
C13 C14 C15 N8 174.0(5) . . . . ?
C13 C14 C15 C16 -5.3(8) . . . . ?
C27 C26 C24 N11 -1.9(11) . . . . ?
C33 N12 C34 C32 -0.7(9) . . . . ?
C26 C27 C25 C23 0.2(9) . . . . ?
C26 C27 C28 C29 68.7(9) . . . . ?
C30 C32 C34 N12 1.6(9) . . . . ?
C30 C29 C28 C27 176.0(5) . . . . ?
C23 N11 C24 C26 2.0(10) . . . . ?
C24 N11 C23 C25 -1.1(9) . . . . ?
C35 N13 C36 C38 0.5(9) . . . . ?
C25 C27 C26 C24 0.7(9) . . . . ?
C25 C27 C28 C29 -110.7(7) . . . . ?
C36 N13 C35 C37 0.0(8) . . . . ?
C2 C3 C4 N3 178.8(5) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C31 C30 C29 C28 -133.3(7) . . . . ?
C45 N14 C46 C44 0.0(8) . . . . ?
C34 N12 C33 C31 0.3(9) . . . . ?
C34 C32 C30 C31 -2.1(8) . . . . ?
C34 C32 C30 C29 176.1(6) . . . . ?
C38 C39 C37 C35 -0.2(8) . . . . ?
C38 C39 C40 C41 -62.8(8) . . . . ?
C40 C39 C37 C35 -179.3(5) . . . . ?
C40 C39 C38 C36 179.7(5) . . . . ?
C29 C30 C31 C33 -176.5(6) . . . . ?
C28 C27 C26 C24 -178.7(6) . . . . ?
C28 C27 C25 C23 179.6(6) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.657
_oxdiff_exptl_absorpt_empirical_full_min 0.680
# start Validation Reply Form
_vrf_PLAT601_ltb-103-002_190at_mpred_ref 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         33 Ang**3
RESPONSE: There is no residual density within the voids to model any solvent.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ltb-85-003_hex_80_lattit_ref
_database_code_depnum_ccdc_archive 'CCDC 2102732'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(C10 H8 N2 S2), 2(F6 P)'
_chemical_formula_sum            'C42 H34 F12 Fe N14 P2 S4'
_chemical_formula_weight         1208.86
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 N14 P2 F12 S4'
_chemical_oxdiff_usercomment     '80 K'
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   14.8052(7)
_cell_length_b                   14.8052(7)
_cell_length_c                   19.695(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3738.7(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2550
_cell_measurement_temperature    80.1(7)
_cell_measurement_theta_max      65.5890
_cell_measurement_theta_min      4.0960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.443
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1836
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 1 11 0.0571
-7 9 1 0.0500
-3 -2 -11 0.0759
2 1 12 0.0563
5 4 -4 0.0278
-2 -1 -12 0.0698
-5 -4 5 0.0693
7 -9 -2 0.1032

_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.103
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
3.5758 1.3388 10.8333 0.0762 0.0399 0.9963
-7.3459 8.9798 1.1288 -0.8723 -0.4746 0.1174
-3.3087 -1.6553 -10.8544 -0.0451 -0.0229 -0.9987
1.8883 1.4252 11.9837 0.0945 -0.1758 0.9799
5.3940 3.6303 -4.2325 -0.4664 0.8572 0.2185
-1.6826 -1.2868 -12.1452 -0.1123 0.2085 -0.9715
-5.2219 -3.5013 5.2475 0.4736 -0.8704 -0.1343
7.1458 -9.0224 -1.6605 0.8663 0.4709 -0.1665

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8959
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.691
_diffrn_reflns_theta_min         4.114
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      80.1(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.973
_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  34.00   1.00    4.00    --  -40.41  38.00 -60.00   99
  2  ω     24.00  60.00   1.00    4.00    --   40.41-125.00-180.00   36
  3  ω     47.00  78.00   1.00    4.00    --   40.41-125.00  60.00   31
  4  ω      1.00  34.00   1.00    4.00    --   40.41 -99.00-180.00   33
  5  ω    101.00 132.00   1.00   16.00    --  103.72 125.00-150.00   31
  6  ω    138.00 176.00   1.00   16.00    --  103.72 125.00   0.00   38
  7  ω     34.00 104.00   1.00   16.00    --  103.72 -94.00  30.00   70
  8  ω    103.00 148.00   1.00   16.00    --  103.72 125.00 -30.00   45
  9  ω     53.00 118.00   1.00   16.00    --  103.72 -61.00  60.00   65
;
_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      -0.0022197000
_diffrn_orient_matrix_UB_12      -0.1015112000
_diffrn_orient_matrix_UB_13      0.0203084000
_diffrn_orient_matrix_UB_21      0.1053695000
_diffrn_orient_matrix_UB_22      0.0378402000
_diffrn_orient_matrix_UB_23      -0.0357766000
_diffrn_orient_matrix_UB_31      0.0577218000
_diffrn_orient_matrix_UB_32      0.0519378000
_diffrn_orient_matrix_UB_33      0.0664951000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                3725
_reflns_number_total             4454
_reflns_odcompleteness_completeness 98.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 1261 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.129
_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)+(0.0583P)²+3.8705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1571
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.529(3)
 0.471(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Restrained planarity
 F2, F3, P1, F1
 with sigma of 0.001
4. Rigid body (RIGU) restrains
 P2, F7, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F2, F1, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1a), C2(H2), C10(H10), C21(H21), C20(H20), C19(H19), C18(H18),
 C11(H11), C15(H15), C14(H14), C13(H13), C12(H12), N5(H5), C5(H5a), C7(H7),
 C6(H6)
5.b Fitted hexagon refined as free rotating group:
 N7(C21,C20,C19,C18,C17), C16(C15,C14,C13,C12,N6)
;
_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 0.50804(18) 1.0000 0.6667 0.0408(6) Uani 1 2 d S T P . .
S2 S 0.4829(3) 0.8083(3) 0.8043(2) 0.0559(9) Uani 1 1 d . . . . .
P1 P 0.0107(3) 1.0107(3) 0.5000 0.0544(12) Uani 1 2 d S TU P . .
S1 S 0.4869(3) 0.6776(3) 0.7820(2) 0.0520(8) Uani 1 1 d . . . . .
P2 P 0.4819(3) 0.4819(3) 0.5000 0.0442(9) Uani 1 2 d S TU P . .
F7 F 0.3744(7) 0.3744(7) 0.5000 0.054(3) Uani 1 2 d S TU P . .
N1 N 0.3387(8) 0.9984(8) 0.7806(6) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.3704 1.0640 0.7897 0.054 Uiso 1 1 calc R U . . .
F4 F 0.5907(7) 0.5907(7) 0.5000 0.059(3) Uani 1 2 d S TU P . .
F2 F 0.0714(6) 0.9473(7) 0.5040(6) 0.073(2) Uani 1 1 d . U . . .
N2 N 0.3750(8) 0.9519(7) 0.7377(6) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.2456(10) 0.9269(10) 0.8071(8) 0.051(4) Uani 1 1 d . . . . .
H1A H 0.2073 0.9400 0.8390 0.061 Uiso 1 1 calc R U . . .
N4 N 0.5906(8) 0.9441(8) 0.6003(6) 0.045(3) Uani 1 1 d . . . . .
N3 N 0.4079(8) 0.8334(7) 0.6560(6) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.2171(10) 0.8306(10) 0.7785(8) 0.053(4) Uani 1 1 d . . . . .
H2 H 0.1564 0.7674 0.7862 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5357(9) 0.8416(9) 0.5829(7) 0.042(3) Uani 1 1 d . . . . .
F5 F 0.4218(6) 0.5437(6) 0.4893(5) 0.064(2) Uani 1 1 d . U . . .
C10 C 0.5991(10) 0.8161(10) 0.5432(8) 0.048(3) Uani 1 1 d . . . . .
H10 H 0.5804 0.7518 0.5238 0.058 Uiso 1 1 calc R U . . .
F6 F 0.4734(6) 0.4901(7) 0.5783(4) 0.068(2) Uani 1 1 d . U . . .
C3 C 0.2992(9) 0.8496(9) 0.7359(7) 0.036(3) Uani 1 1 d . . . . .
N7 N 0.6275(6) 0.8287(5) 0.8978(4) 0.050(3) Uani 1 1 d G . . . .
C21 C 0.6971(6) 0.8812(6) 0.9503(4) 0.054(4) Uani 1 1 d G . . . .
H21 H 0.7376 0.8551 0.9681 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7060(6) 0.9727(7) 0.9761(4) 0.062(4) Uani 1 1 d G . . . .
H20 H 0.7526 1.0078 1.0112 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6454(8) 1.0117(5) 0.9495(5) 0.068(5) Uani 1 1 d G . . . .
H19 H 0.6514 1.0729 0.9668 0.081 Uiso 1 1 calc R U . . .
C18 C 0.5758(7) 0.9592(7) 0.8971(5) 0.059(4) Uani 1 1 d G . . . .
H18 H 0.5353 0.9853 0.8793 0.071 Uiso 1 1 calc R U . . .
C17 C 0.5669(6) 0.8677(6) 0.8712(4) 0.051(3) Uani 1 1 d G . . . .
C11 C 0.6918(11) 0.9037(9) 0.5393(7) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.7504 0.9105 0.5172 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5943(5) 0.7150(6) 0.7298(4) 0.052(3) Uani 1 1 d G . . . .
C15 C 0.6028(6) 0.6403(5) 0.6921(5) 0.055(4) Uani 1 1 d G . . . .
H15 H 0.5481 0.5717 0.6915 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6932(7) 0.6680(5) 0.6554(5) 0.057(4) Uani 1 1 d G . . . .
H14 H 0.6989 0.6180 0.6302 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7750(5) 0.7705(6) 0.6563(5) 0.054(4) Uani 1 1 d G . . . .
H13 H 0.8355 0.7890 0.6318 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7665(5) 0.8452(5) 0.6940(5) 0.058(4) Uani 1 1 d G . . . .
H12 H 0.8212 0.9138 0.6947 0.069 Uiso 1 1 calc R U . . .
N6 N 0.6761(6) 0.8175(5) 0.7307(4) 0.048(3) Uani 1 1 d G . . . .
N5 N 0.6864(8) 0.9818(8) 0.5734(5) 0.043(3) Uani 1 1 d . . . . .
H5 H 0.7366 1.0451 0.5770 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2512(10) 0.6762(10) 0.6816(7) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.1897 0.6414 0.7063 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3700(10) 0.6723(9) 0.6021(7) 0.048(3) Uani 1 1 d . . . . .
H7 H 0.3884 0.6357 0.5722 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4342(10) 0.7789(10) 0.6123(7) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.2779(10) 0.6231(9) 0.6383(8) 0.060(4) Uani 1 1 d . . . . .
H6 H 0.2334 0.5518 0.6327 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3162(9) 0.7839(9) 0.6892(7) 0.043(3) Uani 1 1 d . . . . .
F1 F 0.0839(10) 1.0902(10) 0.5540(7) 0.177(8) Uani 1 1 d . U . . .
F3 F -0.0592(9) 0.9361(9) 0.4488(6) 0.239(12) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.224(11) 5_676 ?
Fe1 N2 2.224(11) . ?
Fe1 N4 2.212(11) 5_676 ?
Fe1 N4 2.212(11) . ?
Fe1 N3 2.160(9) . ?
Fe1 N3 2.160(9) 5_676 ?
S2 S1 2.013(5) . ?
S2 C17 1.721(8) . ?
P1 F2 1.594(7) . ?
P1 F2 1.594(7) 4_466 ?
P1 F1 1.555(13) 4_466 ?
P1 F1 1.555(13) . ?
P1 F3 1.471(12) . ?
P1 F3 1.471(12) 4_466 ?
S1 C16 1.736(7) . ?
P2 F7 1.591(12) . ?
P2 F4 1.612(12) . ?
P2 F5 1.577(7) 4_556 ?
P2 F5 1.577(7) . ?
P2 F6 1.557(7) 4_556 ?
P2 F6 1.557(7) . ?
N1 H1 0.8600 . ?
N1 N2 1.358(14) . ?
N1 C1 1.354(17) . ?
N2 C3 1.361(14) . ?
C1 H1A 0.9300 . ?
C1 C2 1.387(19) . ?
N4 C9 1.359(15) . ?
N4 N5 1.347(14) . ?
N3 C8 1.363(17) . ?
N3 C4 1.347(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(18) . ?
C9 C10 1.412(18) . ?
C9 C8 1.435(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.338(18) . ?
C3 C4 1.449(17) . ?
N7 C21 1.3900 . ?
N7 C17 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C11 H11 0.9300 . ?
C11 N5 1.373(15) . ?
C16 C15 1.3900 . ?
C16 N6 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 N6 1.3900 . ?
N5 H5 0.8600 . ?
C5 H5A 0.9300 . ?
C5 C6 1.346(19) . ?
C5 C4 1.399(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(17) . ?
C7 C6 1.380(18) . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 86.9(5) . 5_676 ?
N4 Fe1 N2 144.9(3) 5_676 5_676 ?
N4 Fe1 N2 104.8(4) 5_676 . ?
N4 Fe1 N2 104.8(4) . 5_676 ?
N4 Fe1 N2 144.9(3) . . ?
N4 Fe1 N4 84.7(5) 5_676 . ?
N3 Fe1 N2 97.4(4) . 5_676 ?
N3 Fe1 N2 72.7(4) . . ?
N3 Fe1 N2 97.4(4) 5_676 . ?
N3 Fe1 N2 72.7(4) 5_676 5_676 ?
N3 Fe1 N4 73.0(4) 5_676 5_676 ?
N3 Fe1 N4 117.6(4) . 5_676 ?
N3 Fe1 N4 117.6(4) 5_676 . ?
N3 Fe1 N4 73.0(4) . . ?
N3 Fe1 N3 166.7(6) 5_676 . ?
C17 S2 S1 107.3(3) . . ?
F2 P1 F2 178.6(7) . 4_466 ?
F1 P1 F2 91.5(7) 4_466 4_466 ?
F1 P1 F2 89.5(7) 4_466 . ?
F1 P1 F2 89.5(6) . 4_466 ?
F1 P1 F2 91.5(7) . . ?
F1 P1 F1 86.7(9) 4_466 . ?
F3 P1 F2 89.1(6) 4_466 4_466 ?
F3 P1 F2 89.9(6) 4_466 . ?
F3 P1 F2 89.1(6) . . ?
F3 P1 F2 89.9(6) . 4_466 ?
F3 P1 F1 93.3(9) . 4_466 ?
F3 P1 F1 179.4(7) 4_466 4_466 ?
F3 P1 F1 179.4(7) . . ?
F3 P1 F1 93.3(9) 4_466 . ?
F3 P1 F3 86.7(9) . 4_466 ?
C16 S1 S2 106.5(3) . . ?
F7 P2 F4 180.0 . . ?
F5 P2 F7 90.5(3) . . ?
F5 P2 F7 90.5(3) 4_556 . ?
F5 P2 F4 89.5(3) . . ?
F5 P2 F4 89.5(3) 4_556 . ?
F5 P2 F5 179.1(7) . 4_556 ?
F6 P2 F7 89.9(4) 4_556 . ?
F6 P2 F7 89.9(4) . . ?
F6 P2 F4 90.1(4) 4_556 . ?
F6 P2 F4 90.1(4) . . ?
F6 P2 F5 89.8(5) . . ?
F6 P2 F5 90.2(5) . 4_556 ?
F6 P2 F5 89.8(5) 4_556 4_556 ?
F6 P2 F5 90.2(5) 4_556 . ?
F6 P2 F6 179.9(11) 4_556 . ?
N2 N1 H1 124.8 . . ?
C1 N1 H1 124.8 . . ?
C1 N1 N2 110.4(11) . . ?
N1 N2 Fe1 137.8(8) . . ?
N1 N2 C3 105.4(10) . . ?
C3 N2 Fe1 116.4(8) . . ?
N1 C1 H1A 125.8 . . ?
N1 C1 C2 108.4(13) . . ?
C2 C1 H1A 125.8 . . ?
C9 N4 Fe1 115.6(8) . . ?
N5 N4 Fe1 137.9(8) . . ?
N5 N4 C9 106.3(10) . . ?
C8 N3 Fe1 120.1(8) . . ?
C4 N3 Fe1 120.2(8) . . ?
C4 N3 C8 119.5(10) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 C1 104.6(12) . . ?
C3 C2 H2 127.7 . . ?
N4 C9 C10 109.4(11) . . ?
N4 C9 C8 118.0(12) . . ?
C10 C9 C8 132.2(12) . . ?
C9 C10 H10 127.2 . . ?
C11 C10 C9 105.6(11) . . ?
C11 C10 H10 127.2 . . ?
N2 C3 C2 111.2(10) . . ?
N2 C3 C4 116.1(10) . . ?
C2 C3 C4 132.6(11) . . ?
C21 N7 C17 120.0 . . ?
N7 C21 H21 120.0 . . ?
C20 C21 N7 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
N7 C17 S2 121.9(5) . . ?
C18 C17 S2 118.1(5) . . ?
C18 C17 N7 120.0 . . ?
C10 C11 H11 125.5 . . ?
C10 C11 N5 109.0(12) . . ?
N5 C11 H11 125.5 . . ?
C15 C16 S1 119.7(5) . . ?
C15 C16 N6 120.0 . . ?
N6 C16 S1 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 N6 120.0 . . ?
N6 C12 H12 120.0 . . ?
C12 N6 C16 120.0 . . ?
N4 N5 C11 109.7(10) . . ?
N4 N5 H5 125.2 . . ?
C11 N5 H5 125.2 . . ?
C6 C5 H5A 120.0 . . ?
C6 C5 C4 120.0(13) . . ?
C4 C5 H5A 120.0 . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
C6 C7 C8 117.4(13) . . ?
N3 C8 C9 112.8(11) . . ?
N3 C8 C7 121.8(12) . . ?
C7 C8 C9 125.3(12) . . ?
C5 C6 C7 121.3(11) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
N3 C4 C3 114.2(10) . . ?
N3 C4 C5 119.9(12) . . ?
C5 C4 C3 125.6(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C3 C2 -175.6(9) . . . . ?
Fe1 N2 C3 C4 1.9(14) . . . . ?
Fe1 N4 C9 C10 -177.5(9) . . . . ?
Fe1 N4 C9 C8 -4.1(15) . . . . ?
Fe1 N4 N5 C11 175.3(10) . . . . ?
Fe1 N3 C8 C9 6.3(15) . . . . ?
Fe1 N3 C8 C7 -177.6(9) . . . . ?
Fe1 N3 C4 C3 -6.1(15) . . . . ?
Fe1 N3 C4 C5 179.4(10) . . . . ?
S2 S1 C16 C15 -163.6(4) . . . . ?
S2 S1 C16 N6 22.7(6) . . . . ?
S1 S2 C17 N7 3.8(6) . . . . ?
S1 S2 C17 C18 -178.5(4) . . . . ?
S1 C16 C15 C14 -173.7(7) . . . . ?
S1 C16 N6 C12 173.7(7) . . . . ?
N1 N2 C3 C2 -1.7(14) . . . . ?
N1 N2 C3 C4 175.8(11) . . . . ?
N1 C1 C2 C3 1.6(16) . . . . ?
N2 N1 C1 C2 -2.7(16) . . . . ?
N2 C3 C4 N3 2.5(17) . . . . ?
N2 C3 C4 C5 176.7(12) . . . . ?
C1 N1 N2 Fe1 174.5(10) . . . . ?
C1 N1 N2 C3 2.7(14) . . . . ?
C1 C2 C3 N2 0.1(16) . . . . ?
C1 C2 C3 C4 -176.8(14) . . . . ?
N4 C9 C10 C11 1.6(16) . . . . ?
N4 C9 C8 N3 -1.2(17) . . . . ?
N4 C9 C8 C7 -177.1(13) . . . . ?
C2 C3 C4 N3 179.3(14) . . . . ?
C2 C3 C4 C5 -6(2) . . . . ?
C9 N4 N5 C11 0.0(14) . . . . ?
C9 C10 C11 N5 -1.6(16) . . . . ?
C10 C9 C8 N3 170.5(14) . . . . ?
C10 C9 C8 C7 -6(2) . . . . ?
C10 C11 N5 N4 1.1(16) . . . . ?
N7 C21 C20 C19 0.0 . . . . ?
C21 N7 C17 S2 177.6(7) . . . . ?
C21 N7 C17 C18 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 S2 -177.7(6) . . . . ?
C19 C18 C17 N7 0.0 . . . . ?
C17 N7 C21 C20 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C16 N6 C12 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 N6 0.0 . . . . ?
C13 C12 N6 C16 0.0 . . . . ?
N6 C16 C15 C14 0.0 . . . . ?
N5 N4 C9 C10 -1.0(14) . . . . ?
N5 N4 C9 C8 172.4(11) . . . . ?
C8 N3 C4 C3 177.9(12) . . . . ?
C8 N3 C4 C5 3.4(19) . . . . ?
C8 C9 C10 C11 -170.5(14) . . . . ?
C8 C7 C6 C5 0(2) . . . . ?
C6 C5 C4 N3 -3(2) . . . . ?
C6 C5 C4 C3 -177.3(13) . . . . ?
C6 C7 C8 N3 0(2) . . . . ?
C6 C7 C8 C9 175.5(14) . . . . ?
C4 N3 C8 C9 -177.7(11) . . . . ?
C4 N3 C8 C7 -1.6(19) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.837
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.529(3)
2 0.471(3)

_vrf_PLAT094_ltb-85-003_hex_80_lattit_ref 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.18 Report
RESPONSE: There is some residual density associated with a disordered PF6
anion which is located on a special position. As is common with these
approximately spherical anions, the orientation is heavily disordered and
cannot be sensibly modelled using discrete atoms. It does not however affect
the interpretation of the co-crystal properties as described in the
manuscript.
;
# start Validation Reply Form
_vrf_PLAT341_ltb-85-003_hex_80_lattit_ref 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01639 Ang.  
RESPONSE: The crystal was merohedrally twinned by a 120 degree rotation
about the c axis. The batch scale factor refined to 0.471(3). However, 
the twinning resulted in lower precision on C-C bonds. This does not 
affect the position of the metal complexes and co-formers, 
which are the main focus of the study.
;
####################################################################### 
# 
# 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_ltb-100-002y_200_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102730'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(F6 P), 2(C12 H10 N2)'
_chemical_formula_sum            'C46 H38 F12 Fe N14 P2'
_chemical_formula_weight         1132.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C46 H38 P2 F12 N14'
_chemical_oxdiff_usercomment     '200 K'
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2078(2)
_cell_length_b                   11.4083(2)
_cell_length_c                   21.4035(4)
_cell_angle_alpha                97.221(2)
_cell_angle_beta                 96.811(2)
_cell_angle_gamma                93.568(2)
_cell_volume                     2447.76(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15994
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      71.7840
_cell_measurement_theta_min      3.8860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.948
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 -6 0.0644
3 -2 -12 0.1552
-2 -5 11 0.0899
-3 4 9 0.1083
0 7 -4 0.0871
1 -7 2 0.0911
6 -2 -1 0.0761
2 -5 -9 0.1519
5 2 7 0.1133
3 3 9 0.1162
2 3 -12 0.0985

_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.178
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
-5.3440 -0.9711 -6.0256 0.9793 0.0780 0.1869
2.9028 -2.3776 -11.7875 -0.0246 0.3275 0.9445
-1.8446 -4.8736 11.0292 0.0774 -0.9788 -0.1896
-2.6377 4.3567 9.4934 0.0011 -0.0325 -0.9995
0.0717 7.2599 -4.3477 -0.0715 0.8915 -0.4473
0.5140 -7.4043 1.7837 0.0633 -0.7850 0.6163
6.3878 -2.4021 -1.3839 -0.8325 -0.0668 0.5501
2.2261 -4.5550 -9.4280 0.0623 0.0037 0.9981
4.6461 1.7144 7.3224 -0.9336 -0.0737 -0.3507
2.5676 3.1978 9.4613 -0.7292 -0.0570 -0.6819
2.3324 3.4414 -12.4054 -0.0725 0.9078 0.4131

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.031
_diffrn_reflns_theta_min         3.918
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_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  32.00   1.00    2.00    --  -42.16  38.00 -60.00   99
  2  ω   -116.00 -18.00   1.00    2.00    --  -42.16 -38.00 120.00   98
  3  ω    -70.00  31.00   1.00    2.00    --  -42.16  57.00  60.00  101
  4  ω     23.00  98.00   1.00    2.00    --   42.16-125.00 120.00   75
  5  ω     23.00  98.00   1.00    2.00    --   42.16-125.00 -90.00   75
  6  ω     31.00 133.00   1.00    8.00    --  103.72 -61.00 -90.00  102
  7  ω     27.00 132.00   1.00    8.00    --  103.72 -30.00 150.00  105
  8  ω     28.00 136.00   1.00    8.00    --  103.72 -77.00  90.00  108
  9  ω     21.00 109.00   1.00    8.00    --  103.72 -94.00-180.00   88
 10  ω     75.00 178.00   1.00    8.00    --  103.72  30.00-180.00  103
 11  ω     78.00 177.00   1.00    8.00    --  103.72  45.00 -30.00   99
 12  ω     31.00 118.00   1.00    8.00    --  103.72-125.00 150.00   87
 13  ω     31.00 118.00   1.00    8.00    --  103.72-125.00  90.00   87
 14  ω     21.00 109.00   1.00    8.00    --  103.72 -94.00 -90.00   88
 15  ω     94.00 177.00   1.00    8.00    --  103.72 125.00 120.00   83
 16  ω     22.00 156.00   1.00    8.00    --  103.72 -15.00   0.00  134
 17  ω   -115.00 -14.00   1.00    2.00    --  -42.16 -57.00  30.00  101
 18  ω   -118.00 -39.00   1.00    2.00    --  -42.16 -77.00-150.00   79
 19  ω   -118.00 -10.00   1.00    2.00    --  -42.16 -77.00 -60.00  108
;
_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      -0.1461805000
_diffrn_orient_matrix_UB_12      -0.0256186000
_diffrn_orient_matrix_UB_13      -0.0287466000
_diffrn_orient_matrix_UB_21      0.0165591000
_diffrn_orient_matrix_UB_22      0.0967510000
_diffrn_orient_matrix_UB_23      -0.0432238000
_diffrn_orient_matrix_UB_31      0.0400187000
_diffrn_orient_matrix_UB_32      -0.0928743000
_diffrn_orient_matrix_UB_33      -0.0515405000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8852
_reflns_number_total             9383
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.085
_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)+(0.0533P)²+1.4436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N14A-C45A \\sim N14B-C46B
 with sigma of 0.02
 N14A-C46A \\sim N14B-C45B
 with sigma of 0.02
 N13A-C36A \\sim N13B-C35B
 with sigma of 0.02
 N13A-C35A \\sim N13B-C36B
 with sigma of 0.02
 C45A-C43A \\sim C46B-C44B
 with sigma of 0.02
 C42A-C44A \\sim C42B-C43B
 with sigma of 0.02
 C42A-C43A \\sim C42B-C44B
 with sigma of 0.02
 C42A-C41A \\sim C42B-C41B
 with sigma of 0.02
 C46A-C44A \\sim C45B-C43B
 with sigma of 0.02
 C36A-C38A \\sim C35B-C37B
 with sigma of 0.02
 C39A-C38A \\sim C39B-C37B
 with sigma of 0.02
 C39A-C37A \\sim C39B-C38B
 with sigma of 0.02
 C39A-C40A \\sim C39B-C40B
 with sigma of 0.02
 C35A-C37A \\sim C36B-C38B
 with sigma of 0.02
 C40A-C41A \\sim C40B-C41B
 with sigma of 0.02
 N14A-C44A \\sim N14B-C43B
 with sigma of 0.04
 N14A-C43A \\sim N14B-C44B
 with sigma of 0.04
 N13A-C38A \\sim N13B-C37B
 with sigma of 0.04
 N13A-C37A \\sim N13B-C38B
 with sigma of 0.04
 C45A-C42A \\sim C46B-C42B
 with sigma of 0.04
 C45A-C46A \\sim C46B-C45B
 with sigma of 0.04
 C42A-C46A \\sim C42B-C45B
 with sigma of 0.04
 C42A-C40A \\sim C42B-C40B
 with sigma of 0.04
 C44A-C43A \\sim C43B-C44B
 with sigma of 0.04
 C44A-C41A \\sim C43B-C41B
 with sigma of 0.04
 C36A-C39A \\sim C35B-C39B
 with sigma of 0.04
 C36A-C35A \\sim C35B-C36B
 with sigma of 0.04
 C43A-C41A \\sim C44B-C41B
 with sigma of 0.04
 C39A-C35A \\sim C39B-C36B
 with sigma of 0.04
 C39A-C41A \\sim C39B-C41B
 with sigma of 0.04
 C38A-C37A \\sim C37B-C38B
 with sigma of 0.04
 C38A-C40A \\sim C37B-C40B
 with sigma of 0.04
 C37A-C40A \\sim C38B-C40B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C41A) = Uanis(N14A) = Uanis(C45A) = Uanis(C46A) = Uanis(C43A) =
Uanis(C44A) = Uanis(C42A) = Uanis(C40A) = Uanis(C39A) = Uanis(C38A) =
Uanis(C37A) = Uanis(C36A) = Uanis(C35A) = Uanis(N13A) = Uanis(C41B) =
Uanis(C39B) = Uanis(C40B) = Uanis(C37B) = Uanis(C38B) = Uanis(C35B) =
Uanis(C36B) = Uanis(C42B) = Uanis(N13B) = Uanis(C44B) = Uanis(C43B) =
Uanis(C46B) = Uanis(C45B) = Uanis(N14B)
4. Others
 Sof(C39B)=Sof(N14B)=Sof(C46B)=Sof(H46B)=Sof(C45B)=Sof(H45B)=Sof(C44B)=
 Sof(H44B)=Sof(C43B)=Sof(H43B)=Sof(C42B)=Sof(C41B)=Sof(H41B)=Sof(C40B)=
 Sof(H40B)=Sof(C37B)=Sof(H37B)=Sof(C38B)=Sof(H38B)=Sof(C35B)=Sof(H35B)=
 Sof(C36B)=Sof(H36B)=Sof(N13B)=1-FVAR(1)
 Sof(N14A)=Sof(N13A)=Sof(C45A)=Sof(H45A)=Sof(C42A)=Sof(C46A)=Sof(H46A)=
 Sof(C44A)=Sof(H44A)=Sof(C36A)=Sof(H36A)=Sof(C43A)=Sof(H43A)=Sof(C39A)=
 Sof(C35A)=Sof(H35A)=Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C40A)=
 Sof(H40A)=Sof(C41A)=Sof(H41A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N6(H6), N10(H10), N1(H1), N5(H5), C18(H18), C17(H17), C16(H16), C2(H2),
 C12(H12), C5(H5A), C13(H13), C7(H7), C6(H6A), C31(H31), C28(H28), C10(H10A),
 C21(H21), C1(H1A), C22(H22), C29(H29), C32(H32), C11(H11), C23(H23), C33(H33),
 C34(H34), C25(H25), C24(H24), C45A(H45A), C26(H26), C46A(H46A), C44A(H44A),
 C36A(H36A), C43A(H43A), C35A(H35A), C38A(H38A), C37A(H37A), C40A(H40A),
 C41A(H41A), C46B(H46B), C45B(H45B), C44B(H44B), C43B(H43B), C41B(H41B),
 C40B(H40B), C37B(H37B), C38B(H38B), C35B(H35B), C36B(H36B)
;
_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 0.71162(3) 0.50797(3) 0.24721(2) 0.02622(9) Uani 1 1 d . . . . .
P2 P 0.76003(7) 1.08482(5) 0.89780(3) 0.04302(15) Uani 1 1 d . . . . .
P1 P 0.74792(7) 0.16793(6) 0.42960(3) 0.04759(17) Uani 1 1 d . . . . .
N8 N 0.65393(16) 0.38235(14) 0.16460(7) 0.0270(3) Uani 1 1 d . . . . .
F9 F 0.67175(18) 1.03557(16) 0.94665(8) 0.0694(5) Uani 1 1 d . . . . .
N7 N 0.55299(16) 0.39409(14) 0.27086(8) 0.0290(3) Uani 1 1 d . . . . .
F11 F 0.6515(2) 1.02458(15) 0.84091(8) 0.0733(5) Uani 1 1 d . . . . .
N3 N 0.81913(16) 0.62486(14) 0.32362(8) 0.0283(3) Uani 1 1 d . . . . .
N6 N 0.49129(17) 0.38011(16) 0.32175(8) 0.0335(4) Uani 1 1 d . . . . .
H6 H 0.5032 0.4281 0.3566 0.040 Uiso 1 1 calc R U . . .
F8 F 0.86374(19) 1.14568(18) 0.95537(9) 0.0777(6) Uani 1 1 d . . . . .
N10 N 0.93650(18) 0.63652(16) 0.16931(9) 0.0363(4) Uani 1 1 d . . . . .
H10 H 0.9663 0.6949 0.1980 0.044 Uiso 1 1 calc R U . . .
N9 N 0.83462(17) 0.55852(15) 0.17426(8) 0.0318(4) Uani 1 1 d . . . . .
F2 F 0.74090(18) 0.21507(18) 0.50241(9) 0.0772(6) Uani 1 1 d . . . . .
N2 N 0.59737(17) 0.66237(15) 0.25795(8) 0.0310(4) Uani 1 1 d . . . . .
N1 N 0.48674(18) 0.70294(16) 0.23034(8) 0.0343(4) Uani 1 1 d . . . . .
H1 H 0.4342 0.6636 0.1993 0.041 Uiso 1 1 calc R U . . .
F3 F 0.8553(2) 0.08096(16) 0.45101(10) 0.0816(6) Uani 1 1 d . . . . .
F10 F 0.83014(19) 0.96381(16) 0.89539(11) 0.0775(5) Uani 1 1 d . . . . .
N4 N 0.87787(17) 0.41167(15) 0.28446(8) 0.0319(4) Uani 1 1 d . . . . .
F4 F 0.6333(2) 0.06716(18) 0.43184(10) 0.0859(6) Uani 1 1 d . . . . .
N11 N 0.81299(19) 1.11617(17) 0.18528(10) 0.0423(4) Uani 1 1 d . . . . .
N5 N 0.93489(18) 0.31279(16) 0.26533(9) 0.0369(4) Uani 1 1 d . . . . .
H5 H 0.8961 0.2549 0.2386 0.044 Uiso 1 1 calc R U . . .
N12 N 0.6595(2) 0.46861(17) -0.13877(9) 0.0429(5) Uani 1 1 d . . . . .
F1 F 0.8644(2) 0.26519(19) 0.42984(12) 0.0927(7) Uani 1 1 d . . . . .
F5 F 0.7554(2) 0.1151(2) 0.35826(9) 0.0914(7) Uani 1 1 d . . . . .
N14A N 0.9605(5) 1.1846(5) 0.7300(3) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
C15 C 0.55964(19) 0.29556(17) 0.16601(9) 0.0273(4) Uani 1 1 d . . . . .
F6 F 0.6397(2) 0.25284(19) 0.41089(12) 0.0998(8) Uani 1 1 d . . . . .
F7 F 0.6853(3) 1.20229(16) 0.90211(12) 0.1053(9) Uani 1 1 d . . . . .
C3 C 0.6493(2) 0.75008(17) 0.30392(9) 0.0304(4) Uani 1 1 d . . . . .
N13A N 0.5803(4) 0.5445(4) 0.4290(2) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
C14 C 0.50543(19) 0.30227(17) 0.22675(9) 0.0283(4) Uani 1 1 d . . . . .
C4 C 0.7724(2) 0.72920(17) 0.34217(9) 0.0301(4) Uani 1 1 d . . . . .
C9 C 0.9705(2) 0.47875(18) 0.32602(10) 0.0318(4) Uani 1 1 d . . . . .
C19 C 0.7172(2) 0.38468(17) 0.11317(9) 0.0295(4) Uani 1 1 d . . . . .
C20 C 0.8201(2) 0.48251(18) 0.12012(9) 0.0301(4) Uani 1 1 d . . . . .
C18 C 0.6859(2) 0.29954(19) 0.06014(10) 0.0349(4) Uani 1 1 d . . . . .
H18 H 0.7303 0.3018 0.0247 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9330(2) 0.59453(18) 0.35314(9) 0.0314(4) Uani 1 1 d . . . . .
C17 C 0.5870(2) 0.21117(19) 0.06134(10) 0.0358(5) Uani 1 1 d . . . . .
H17 H 0.5641 0.1535 0.0263 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7528(2) 0.9086(2) 0.09844(11) 0.0384(5) Uani 1 1 d . . . . .
C16 C 0.5223(2) 0.20842(18) 0.11440(10) 0.0330(4) Uani 1 1 d . . . . .
H16 H 0.4554 0.1498 0.1155 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5715(2) 0.84640(19) 0.30508(10) 0.0377(5) Uani 1 1 d . . . . .
H2 H 0.5859 0.9177 0.3321 0.045 Uiso 1 1 calc R U . . .
F12 F 0.8482(3) 1.1309(2) 0.85009(11) 0.1259(12) Uani 1 1 d . . . . .
C12 C 0.4090(2) 0.2820(2) 0.31123(11) 0.0381(5) Uani 1 1 d . . . . .
H12 H 0.3574 0.2542 0.3401 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8392(2) 0.80816(19) 0.39214(10) 0.0354(5) Uani 1 1 d . . . . .
H5A H 0.8059 0.8802 0.4048 0.042 Uiso 1 1 calc R U . . .
C30 C 0.7364(2) 0.66396(19) -0.04494(11) 0.0370(5) Uani 1 1 d . . . . .
C13 C 0.4138(2) 0.22942(19) 0.25027(10) 0.0361(5) Uani 1 1 d . . . . .
H13 H 0.3665 0.1605 0.2294 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0050(2) 0.6695(2) 0.40337(10) 0.0382(5) Uani 1 1 d . . . . .
H7 H 1.0838 0.6479 0.4236 0.046 Uiso 1 1 calc R U . . .
C6 C 0.9566(2) 0.7769(2) 0.42251(10) 0.0386(5) Uani 1 1 d . . . . .
H6A H 1.0033 0.8284 0.4560 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6584(3) 0.5665(2) -0.03315(12) 0.0439(5) Uani 1 1 d . . . . .
H31 H 0.6304 0.5646 0.0065 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7194(2) 0.7994(2) 0.05396(12) 0.0426(5) Uani 1 1 d . . . . .
H28 H 0.6551 0.7455 0.0637 0.051 Uiso 1 1 calc R U . . .
C10 C 1.0872(2) 0.4213(2) 0.33276(12) 0.0420(5) Uani 1 1 d . . . . .
H10A H 1.1660 0.4485 0.3584 0.050 Uiso 1 1 calc R U . . .
C21 C 0.9133(2) 0.5131(2) 0.08111(11) 0.0398(5) Uani 1 1 d . . . . .
H21 H 0.9242 0.4750 0.0412 0.048 Uiso 1 1 calc R U . . .
C1 C 0.4689(2) 0.8124(2) 0.25732(11) 0.0388(5) Uani 1 1 d . . . . .
H1A H 0.3993 0.8574 0.2458 0.047 Uiso 1 1 calc R U . . .
C22 C 0.9853(2) 0.6118(2) 0.11446(11) 0.0424(5) Uani 1 1 d . . . . .
H22 H 1.0555 0.6539 0.1012 0.051 Uiso 1 1 calc R U . . .
C29 C 0.7724(2) 0.7705(2) 0.00137(11) 0.0413(5) Uani 1 1 d . . . . .
H29 H 0.8393 0.8230 -0.0072 0.050 Uiso 1 1 calc R U . . .
C32 C 0.7774(2) 0.6579(2) -0.10459(12) 0.0449(5) Uani 1 1 d . . . . .
H32 H 0.8323 0.7193 -0.1144 0.054 Uiso 1 1 calc R U . . .
C11 C 1.0600(2) 0.3158(2) 0.29323(12) 0.0435(5) Uani 1 1 d . . . . .
H11 H 1.1181 0.2570 0.2869 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7169(3) 1.0360(2) 0.19206(12) 0.0445(5) Uani 1 1 d . . . . .
H23 H 0.6697 1.0501 0.2265 0.053 Uiso 1 1 calc R U . . .
C33 C 0.6231(3) 0.4731(2) -0.08079(12) 0.0471(6) Uani 1 1 d . . . . .
H33 H 0.5707 0.4092 -0.0719 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7367(3) 0.5605(2) -0.14961(12) 0.0456(5) Uani 1 1 d . . . . .
H34 H 0.7647 0.5591 -0.1895 0.055 Uiso 1 1 calc R U . . .
C25 C 0.6842(2) 0.9331(2) 0.15048(12) 0.0439(5) Uani 1 1 d . . . . .
H25 H 0.6162 0.8798 0.1572 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8774(2) 1.0932(2) 0.13495(13) 0.0500(6) Uani 1 1 d . . . . .
H24 H 0.9444 1.1484 0.1293 0.060 Uiso 1 1 calc R U . . .
C45A C 0.8430(5) 1.1992(4) 0.70006(17) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
H45A H 0.8049 1.2692 0.7118 0.052 Uiso 0.722(3) 1 calc R U P A 1
C26 C 0.8516(3) 0.9933(2) 0.09093(13) 0.0491(6) Uani 1 1 d . . . . .
H26 H 0.8995 0.9825 0.0566 0.059 Uiso 1 1 calc R U . . .
C42A C 0.8249(4) 1.0105(3) 0.63598(18) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
C46A C 1.0136(5) 1.0815(4) 0.71419(18) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
H46A H 1.0964 1.0689 0.7343 0.052 Uiso 0.722(3) 1 calc R U P A 1
C44A C 0.9474(4) 0.9930(4) 0.66827(18) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
H44A H 0.9853 0.9218 0.6592 0.052 Uiso 0.722(3) 1 calc R U P A 1
C36A C 0.7010(4) 0.5354(4) 0.4578(2) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
H36A H 0.7424 0.4668 0.4466 0.052 Uiso 0.722(3) 1 calc R U P A 1
C43A C 0.7727(4) 1.1182(3) 0.65262(18) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
H43A H 0.6919 1.1354 0.6322 0.052 Uiso 0.722(3) 1 calc R U P A 1
C39A C 0.7127(4) 0.7254(3) 0.51937(17) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
C35A C 0.5210(4) 0.6445(3) 0.44619(17) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
H35A H 0.4349 0.6516 0.4280 0.052 Uiso 0.722(3) 1 calc R U P A 1
C38A C 0.7674(4) 0.6192(3) 0.50219(17) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
H38A H 0.8507 0.6060 0.5215 0.052 Uiso 0.722(3) 1 calc R U P A 1
C37A C 0.5856(4) 0.7383(3) 0.49075(17) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
H37A H 0.5441 0.8072 0.5008 0.052 Uiso 0.722(3) 1 calc R U P A 1
C40A C 0.7903(4) 0.8173(3) 0.56560(15) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
H40A H 0.8758 0.8016 0.5807 0.052 Uiso 0.722(3) 1 calc R U P A 1
C41A C 0.7489(4) 0.9209(3) 0.58773(16) 0.0433(2) Uani 0.722(3) 1 d D . P A 1
H41A H 0.6649 0.9381 0.5713 0.052 Uiso 0.722(3) 1 calc R U P A 1
C39B C 0.6669(10) 0.7514(8) 0.5132(4) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
N14B N 0.9444(13) 1.1949(11) 0.7297(7) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
C46B C 1.0042(12) 1.0982(9) 0.7267(5) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
H46B H 1.0738 1.0962 0.7587 0.052 Uiso 0.278(3) 1 calc R U P A 2
C45B C 0.8354(12) 1.1941(10) 0.6852(4) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
H45B H 0.7905 1.2622 0.6824 0.052 Uiso 0.278(3) 1 calc R U P A 2
C44B C 0.9797(10) 0.9967(9) 0.6824(4) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
H44B H 1.0376 0.9369 0.6805 0.052 Uiso 0.278(3) 1 calc R U P A 2
C43B C 0.7918(10) 1.0880(8) 0.6435(5) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
H43B H 0.7121 1.0855 0.6172 0.052 Uiso 0.278(3) 1 calc R U P A 2
C42B C 0.8617(9) 0.9902(8) 0.6406(5) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
C41B C 0.8245(9) 0.8831(8) 0.5938(4) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
H41B H 0.8872 0.8280 0.5892 0.052 Uiso 0.278(3) 1 calc R U P A 2
C40B C 0.7097(9) 0.8598(8) 0.5582(4) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
H40B H 0.6492 0.9172 0.5617 0.052 Uiso 0.278(3) 1 calc R U P A 2
C37B C 0.5492(9) 0.7522(8) 0.4721(4) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
H37B H 0.4991 0.8175 0.4755 0.052 Uiso 0.278(3) 1 calc R U P A 2
C38B C 0.7328(10) 0.6508(8) 0.5097(4) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
H38B H 0.8126 0.6471 0.5350 0.052 Uiso 0.278(3) 1 calc R U P A 2
C35B C 0.5097(10) 0.6607(8) 0.4286(4) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
H35B H 0.4402 0.6701 0.3979 0.052 Uiso 0.278(3) 1 calc R U P A 2
C36B C 0.6730(10) 0.5484(10) 0.4643(5) 0.0433(2) Uani 0.278(3) 1 d D . P A 2
H36B H 0.7127 0.4770 0.4624 0.052 Uiso 0.278(3) 1 calc R U P A 2
N13B N 0.5598(11) 0.5576(10) 0.4250(6) 0.0433(2) Uani 0.278(3) 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 N8 2.1303(16) . ?
Fe1 N7 2.1596(17) . ?
Fe1 N3 2.1215(16) . ?
Fe1 N9 2.2244(17) . ?
Fe1 N2 2.1756(17) . ?
Fe1 N4 2.2032(18) . ?
P2 F9 1.5904(18) . ?
P2 F11 1.5993(17) . ?
P2 F8 1.5827(18) . ?
P2 F10 1.5920(18) . ?
P2 F7 1.581(2) . ?
P2 F12 1.556(2) . ?
P1 F2 1.5949(18) . ?
P1 F3 1.5897(18) . ?
P1 F4 1.597(2) . ?
P1 F1 1.574(2) . ?
P1 F5 1.5821(19) . ?
P1 F6 1.5635(19) . ?
N8 C15 1.343(2) . ?
N8 C19 1.343(3) . ?
N7 N6 1.342(2) . ?
N7 C14 1.343(2) . ?
N3 C4 1.341(3) . ?
N3 C8 1.342(3) . ?
N6 H6 0.8600 . ?
N6 C12 1.335(3) . ?
N10 H10 0.8600 . ?
N10 N9 1.349(2) . ?
N10 C22 1.334(3) . ?
N9 C20 1.344(3) . ?
N2 N1 1.347(2) . ?
N2 C3 1.347(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.341(3) . ?
N4 N5 1.342(2) . ?
N4 C9 1.345(3) . ?
N11 C23 1.332(3) . ?
N11 C24 1.334(3) . ?
N5 H5 0.8600 . ?
N5 C11 1.341(3) . ?
N12 C33 1.333(3) . ?
N12 C34 1.333(3) . ?
N14A C45A 1.321(6) . ?
N14A C46A 1.347(6) . ?
C15 C14 1.467(3) . ?
C15 C16 1.390(3) . ?
C3 C4 1.466(3) . ?
C3 C2 1.395(3) . ?
N13A C36A 1.327(6) . ?
N13A C35A 1.356(5) . ?
C14 C13 1.393(3) . ?
C4 C5 1.389(3) . ?
C9 C8 1.467(3) . ?
C9 C10 1.396(3) . ?
C19 C20 1.465(3) . ?
C19 C18 1.390(3) . ?
C20 C21 1.394(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(3) . ?
C8 C7 1.389(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.383(3) . ?
C27 C28 1.465(3) . ?
C27 C25 1.393(3) . ?
C27 C26 1.390(3) . ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.375(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(3) . ?
C5 H5A 0.9300 . ?
C5 C6 1.383(3) . ?
C30 C31 1.393(3) . ?
C30 C29 1.466(3) . ?
C30 C32 1.385(3) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.382(3) . ?
C6 H6A 0.9300 . ?
C31 H31 0.9300 . ?
C31 C33 1.377(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.320(3) . ?
C10 H10A 0.9300 . ?
C10 C11 1.374(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(3) . ?
C1 H1A 0.9300 . ?
C22 H22 0.9300 . ?
C29 H29 0.9300 . ?
C32 H32 0.9300 . ?
C32 C34 1.383(3) . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?
C23 C25 1.378(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C24 C26 1.375(3) . ?
C45A H45A 0.9300 . ?
C45A C43A 1.382(5) . ?
C26 H26 0.9300 . ?
C42A C44A 1.393(5) . ?
C42A C43A 1.392(5) . ?
C42A C41A 1.469(4) . ?
C46A H46A 0.9300 . ?
C46A C44A 1.396(5) . ?
C44A H44A 0.9300 . ?
C36A H36A 0.9300 . ?
C36A C38A 1.347(5) . ?
C43A H43A 0.9300 . ?
C39A C38A 1.391(5) . ?
C39A C37A 1.392(5) . ?
C39A C40A 1.468(4) . ?
C35A H35A 0.9300 . ?
C35A C37A 1.413(5) . ?
C38A H38A 0.9300 . ?
C37A H37A 0.9300 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.330(5) . ?
C41A H41A 0.9300 . ?
C39B C40B 1.477(10) . ?
C39B C37B 1.404(11) . ?
C39B C38B 1.364(11) . ?
N14B C46B 1.292(14) . ?
N14B C45B 1.375(14) . ?
C46B H46B 0.9300 . ?
C46B C44B 1.391(11) . ?
C45B H45B 0.9300 . ?
C45B C43B 1.423(11) . ?
C44B H44B 0.9300 . ?
C44B C42B 1.404(11) . ?
C43B H43B 0.9300 . ?
C43B C42B 1.361(11) . ?
C42B C41B 1.478(10) . ?
C41B H41B 0.9300 . ?
C41B C40B 1.313(11) . ?
C40B H40B 0.9300 . ?
C37B H37B 0.9300 . ?
C37B C35B 1.316(11) . ?
C38B H38B 0.9300 . ?
C38B C36B 1.472(11) . ?
C35B H35B 0.9300 . ?
C35B N13B 1.309(12) . ?
C36B H36B 0.9300 . ?
C36B N13B 1.363(13) . ?

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
N8 Fe1 N7 74.53(6) . . ?
N8 Fe1 N9 73.71(6) . . ?
N8 Fe1 N2 116.65(6) . . ?
N8 Fe1 N4 95.04(6) . . ?
N7 Fe1 N9 148.13(6) . . ?
N7 Fe1 N2 91.96(6) . . ?
N7 Fe1 N4 97.72(6) . . ?
N3 Fe1 N8 165.07(7) . . ?
N3 Fe1 N7 116.28(6) . . ?
N3 Fe1 N9 95.44(6) . . ?
N3 Fe1 N2 74.71(6) . . ?
N3 Fe1 N4 73.92(6) . . ?
N2 Fe1 N9 99.81(7) . . ?
N2 Fe1 N4 148.29(6) . . ?
N4 Fe1 N9 87.67(7) . . ?
F9 P2 F11 88.96(11) . . ?
F9 P2 F10 87.56(11) . . ?
F8 P2 F9 89.63(10) . . ?
F8 P2 F11 178.15(12) . . ?
F8 P2 F10 91.91(12) . . ?
F10 P2 F11 89.22(11) . . ?
F7 P2 F9 89.66(14) . . ?
F7 P2 F11 90.29(11) . . ?
F7 P2 F8 88.51(12) . . ?
F7 P2 F10 177.18(14) . . ?
F12 P2 F9 178.85(16) . . ?
F12 P2 F11 91.20(13) . . ?
F12 P2 F8 90.23(13) . . ?
F12 P2 F10 91.31(14) . . ?
F12 P2 F7 91.48(17) . . ?
F2 P1 F4 89.71(11) . . ?
F3 P1 F2 89.42(11) . . ?
F3 P1 F4 89.63(12) . . ?
F1 P1 F2 88.92(12) . . ?
F1 P1 F3 88.30(12) . . ?
F1 P1 F4 177.53(14) . . ?
F1 P1 F5 92.72(13) . . ?
F5 P1 F2 177.28(13) . . ?
F5 P1 F3 88.47(12) . . ?
F5 P1 F4 88.57(12) . . ?
F6 P1 F2 88.72(12) . . ?
F6 P1 F3 177.77(15) . . ?
F6 P1 F4 89.13(13) . . ?
F6 P1 F1 92.88(14) . . ?
F6 P1 F5 93.36(13) . . ?
C15 N8 Fe1 119.21(13) . . ?
C15 N8 C19 120.12(16) . . ?
C19 N8 Fe1 120.51(13) . . ?
N6 N7 Fe1 137.76(13) . . ?
N6 N7 C14 105.60(16) . . ?
C14 N7 Fe1 116.29(13) . . ?
C4 N3 Fe1 119.51(13) . . ?
C4 N3 C8 120.29(17) . . ?
C8 N3 Fe1 120.20(13) . . ?
N7 N6 H6 124.4 . . ?
C12 N6 N7 111.28(17) . . ?
C12 N6 H6 124.4 . . ?
N9 N10 H10 124.2 . . ?
C22 N10 H10 124.2 . . ?
C22 N10 N9 111.56(17) . . ?
N10 N9 Fe1 139.11(13) . . ?
C20 N9 Fe1 114.83(13) . . ?
C20 N9 N10 105.32(16) . . ?
N1 N2 Fe1 139.26(13) . . ?
C3 N2 Fe1 115.46(14) . . ?
C3 N2 N1 105.23(16) . . ?
N2 N1 H1 124.3 . . ?
C1 N1 N2 111.42(17) . . ?
C1 N1 H1 124.3 . . ?
N5 N4 Fe1 136.46(13) . . ?
N5 N4 C9 105.70(17) . . ?
C9 N4 Fe1 114.61(14) . . ?
C23 N11 C24 116.6(2) . . ?
N4 N5 H5 124.3 . . ?
C11 N5 N4 111.38(18) . . ?
C11 N5 H5 124.3 . . ?
C34 N12 C33 116.5(2) . . ?
C45A N14A C46A 117.3(5) . . ?
N8 C15 C14 113.27(16) . . ?
N8 C15 C16 121.56(18) . . ?
C16 C15 C14 125.16(18) . . ?
N2 C3 C4 116.86(18) . . ?
N2 C3 C2 110.83(19) . . ?
C2 C3 C4 132.31(18) . . ?
C36A N13A C35A 117.2(4) . . ?
N7 C14 C15 116.51(17) . . ?
N7 C14 C13 110.50(18) . . ?
C13 C14 C15 132.96(18) . . ?
N3 C4 C3 113.41(17) . . ?
N3 C4 C5 121.4(2) . . ?
C5 C4 C3 125.13(19) . . ?
N4 C9 C8 116.42(18) . . ?
N4 C9 C10 110.33(19) . . ?
C10 C9 C8 133.22(19) . . ?
N8 C19 C20 113.28(17) . . ?
N8 C19 C18 121.36(18) . . ?
C18 C19 C20 125.35(19) . . ?
N9 C20 C19 117.27(18) . . ?
N9 C20 C21 110.46(18) . . ?
C21 C20 C19 132.24(19) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 C19 118.37(19) . . ?
C17 C18 H18 120.8 . . ?
N3 C8 C9 113.02(17) . . ?
N3 C8 C7 121.3(2) . . ?
C7 C8 C9 125.7(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.28(18) . . ?
C16 C17 H17 119.9 . . ?
C25 C27 C28 120.8(2) . . ?
C26 C27 C28 122.6(2) . . ?
C26 C27 C25 116.6(2) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.29(19) . . ?
C17 C16 H16 120.9 . . ?
C3 C2 H2 127.7 . . ?
C1 C2 C3 104.58(19) . . ?
C1 C2 H2 127.7 . . ?
N6 C12 H12 126.0 . . ?
N6 C12 C13 108.00(19) . . ?
C13 C12 H12 126.0 . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 H5A 120.9 . . ?
C31 C30 C29 123.4(2) . . ?
C32 C30 C31 116.5(2) . . ?
C32 C30 C29 120.0(2) . . ?
C14 C13 H13 127.7 . . ?
C12 C13 C14 104.61(18) . . ?
C12 C13 H13 127.7 . . ?
C8 C7 H7 120.8 . . ?
C6 C7 C8 118.4(2) . . ?
C6 C7 H7 120.8 . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 C5 120.39(19) . . ?
C7 C6 H6A 119.8 . . ?
C30 C31 H31 120.3 . . ?
C33 C31 C30 119.4(2) . . ?
C33 C31 H31 120.3 . . ?
C27 C28 H28 117.1 . . ?
C29 C28 C27 125.9(2) . . ?
C29 C28 H28 117.1 . . ?
C9 C10 H10A 127.6 . . ?
C11 C10 C9 104.8(2) . . ?
C11 C10 H10A 127.6 . . ?
C20 C21 H21 127.5 . . ?
C22 C21 C20 104.90(19) . . ?
C22 C21 H21 127.5 . . ?
N1 C1 C2 107.9(2) . . ?
N1 C1 H1A 126.0 . . ?
C2 C1 H1A 126.0 . . ?
N10 C22 C21 107.77(19) . . ?
N10 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
C30 C29 H29 116.7 . . ?
C28 C29 C30 126.6(2) . . ?
C28 C29 H29 116.7 . . ?
C30 C32 H32 120.0 . . ?
C34 C32 C30 120.1(2) . . ?
C34 C32 H32 120.0 . . ?
N5 C11 C10 107.8(2) . . ?
N5 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
N11 C23 H23 118.4 . . ?
N11 C23 C25 123.1(2) . . ?
C25 C23 H23 118.4 . . ?
N12 C33 C31 124.1(2) . . ?
N12 C33 H33 118.0 . . ?
C31 C33 H33 118.0 . . ?
N12 C34 C32 123.3(2) . . ?
N12 C34 H34 118.3 . . ?
C32 C34 H34 118.3 . . ?
C27 C25 H25 119.9 . . ?
C23 C25 C27 120.2(2) . . ?
C23 C25 H25 119.9 . . ?
N11 C24 H24 117.8 . . ?
N11 C24 C26 124.4(2) . . ?
C26 C24 H24 117.8 . . ?
N14A C45A H45A 117.5 . . ?
N14A C45A C43A 124.9(5) . . ?
C43A C45A H45A 117.5 . . ?
C27 C26 H26 120.5 . . ?
C24 C26 C27 119.1(2) . . ?
C24 C26 H26 120.5 . . ?
C44A C42A C41A 123.5(3) . . ?
C43A C42A C44A 116.8(3) . . ?
C43A C42A C41A 119.7(3) . . ?
N14A C46A H46A 119.2 . . ?
N14A C46A C44A 121.6(5) . . ?
C44A C46A H46A 119.2 . . ?
C42A C44A C46A 120.5(4) . . ?
C42A C44A H44A 119.7 . . ?
C46A C44A H44A 119.7 . . ?
N13A C36A H36A 118.0 . . ?
N13A C36A C38A 124.1(4) . . ?
C38A C36A H36A 118.0 . . ?
C45A C43A C42A 118.7(4) . . ?
C45A C43A H43A 120.6 . . ?
C42A C43A H43A 120.6 . . ?
C38A C39A C37A 117.1(3) . . ?
C38A C39A C40A 119.3(3) . . ?
C37A C39A C40A 123.6(4) . . ?
N13A C35A H35A 118.9 . . ?
N13A C35A C37A 122.1(4) . . ?
C37A C35A H35A 118.9 . . ?
C36A C38A C39A 120.7(4) . . ?
C36A C38A H38A 119.7 . . ?
C39A C38A H38A 119.7 . . ?
C39A C37A C35A 118.7(3) . . ?
C39A C37A H37A 120.7 . . ?
C35A C37A H37A 120.7 . . ?
C39A C40A H40A 117.2 . . ?
C41A C40A C39A 125.7(4) . . ?
C41A C40A H40A 117.2 . . ?
C42A C41A H41A 117.3 . . ?
C40A C41A C42A 125.5(4) . . ?
C40A C41A H41A 117.3 . . ?
C37B C39B C40B 117.3(8) . . ?
C38B C39B C40B 124.5(9) . . ?
C38B C39B C37B 118.2(8) . . ?
C46B N14B C45B 115.2(11) . . ?
N14B C46B H46B 115.3 . . ?
N14B C46B C44B 129.3(12) . . ?
C44B C46B H46B 115.3 . . ?
N14B C45B H45B 120.4 . . ?
N14B C45B C43B 119.3(11) . . ?
C43B C45B H45B 120.4 . . ?
C46B C44B H44B 122.2 . . ?
C46B C44B C42B 115.7(10) . . ?
C42B C44B H44B 122.2 . . ?
C45B C43B H43B 118.6 . . ?
C42B C43B C45B 122.8(10) . . ?
C42B C43B H43B 118.6 . . ?
C44B C42B C41B 119.5(8) . . ?
C43B C42B C44B 116.7(8) . . ?
C43B C42B C41B 123.7(9) . . ?
C42B C41B H41B 117.5 . . ?
C40B C41B C42B 125.1(9) . . ?
C40B C41B H41B 117.5 . . ?
C39B C40B H40B 116.8 . . ?
C41B C40B C39B 126.5(9) . . ?
C41B C40B H40B 116.8 . . ?
C39B C37B H37B 120.0 . . ?
C35B C37B C39B 120.1(9) . . ?
C35B C37B H37B 120.0 . . ?
C39B C38B H38B 121.2 . . ?
C39B C38B C36B 117.6(8) . . ?
C36B C38B H38B 121.2 . . ?
C37B C35B H35B 117.2 . . ?
N13B C35B C37B 125.6(10) . . ?
N13B C35B H35B 117.2 . . ?
C38B C36B H36B 119.8 . . ?
N13B C36B C38B 120.3(9) . . ?
N13B C36B H36B 119.8 . . ?
C35B N13B C36B 117.3(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 C15 C14 1.5(2) . . . . ?
Fe1 N8 C15 C16 -177.24(15) . . . . ?
Fe1 N8 C19 C20 -2.7(2) . . . . ?
Fe1 N8 C19 C18 176.40(16) . . . . ?
Fe1 N7 N6 C12 -171.40(17) . . . . ?
Fe1 N7 C14 C15 -4.6(2) . . . . ?
Fe1 N7 C14 C13 173.88(14) . . . . ?
Fe1 N3 C4 C3 -1.7(2) . . . . ?
Fe1 N3 C4 C5 179.70(15) . . . . ?
Fe1 N3 C8 C9 1.1(2) . . . . ?
Fe1 N3 C8 C7 -179.85(16) . . . . ?
Fe1 N9 C20 C19 6.3(2) . . . . ?
Fe1 N9 C20 C21 -172.10(15) . . . . ?
Fe1 N2 N1 C1 -176.74(17) . . . . ?
Fe1 N2 C3 C4 -2.2(2) . . . . ?
Fe1 N2 C3 C2 177.58(14) . . . . ?
Fe1 N4 N5 C11 157.23(18) . . . . ?
Fe1 N4 C9 C8 15.5(2) . . . . ?
Fe1 N4 C9 C10 -162.86(15) . . . . ?
N8 C15 C14 N7 2.1(3) . . . . ?
N8 C15 C14 C13 -175.9(2) . . . . ?
N8 C15 C16 C17 1.5(3) . . . . ?
N8 C19 C20 N9 -2.6(3) . . . . ?
N8 C19 C20 C21 175.3(2) . . . . ?
N8 C19 C18 C17 0.0(3) . . . . ?
N7 N6 C12 C13 -1.2(3) . . . . ?
N7 C14 C13 C12 -0.2(2) . . . . ?
N3 C4 C5 C6 0.3(3) . . . . ?
N3 C8 C7 C6 0.0(3) . . . . ?
N6 N7 C14 C15 -178.92(17) . . . . ?
N6 N7 C14 C13 -0.5(2) . . . . ?
N6 C12 C13 C14 0.9(3) . . . . ?
N10 N9 C20 C19 178.32(18) . . . . ?
N10 N9 C20 C21 0.0(2) . . . . ?
N9 N10 C22 C21 0.0(3) . . . . ?
N9 C20 C21 C22 0.0(3) . . . . ?
N2 N1 C1 C2 -0.2(3) . . . . ?
N2 C3 C4 N3 2.5(3) . . . . ?
N2 C3 C4 C5 -178.90(19) . . . . ?
N2 C3 C2 C1 0.2(3) . . . . ?
N1 N2 C3 C4 179.97(17) . . . . ?
N1 N2 C3 C2 -0.3(2) . . . . ?
N4 N5 C11 C10 0.1(3) . . . . ?
N4 C9 C8 N3 -11.2(3) . . . . ?
N4 C9 C8 C7 169.8(2) . . . . ?
N4 C9 C10 C11 -0.2(3) . . . . ?
N11 C23 C25 C27 0.1(4) . . . . ?
N11 C24 C26 C27 -0.5(5) . . . . ?
N5 N4 C9 C8 178.68(18) . . . . ?
N5 N4 C9 C10 0.3(2) . . . . ?
N14A C45A C43A C42A 2.7(7) . . . . ?
N14A C46A C44A C42A 1.8(7) . . . . ?
C15 N8 C19 C20 -178.00(17) . . . . ?
C15 N8 C19 C18 1.1(3) . . . . ?
C15 C14 C13 C12 177.9(2) . . . . ?
C3 N2 N1 C1 0.3(2) . . . . ?
C3 C4 C5 C6 -178.1(2) . . . . ?
C3 C2 C1 N1 0.0(3) . . . . ?
N13A C36A C38A C39A -2.2(7) . . . . ?
N13A C35A C37A C39A -2.2(6) . . . . ?
C14 N7 N6 C12 1.1(2) . . . . ?
C14 C15 C16 C17 -177.1(2) . . . . ?
C4 N3 C8 C9 -178.93(17) . . . . ?
C4 N3 C8 C7 0.1(3) . . . . ?
C4 C3 C2 C1 179.9(2) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C9 N4 N5 C11 -0.3(3) . . . . ?
C9 C8 C7 C6 178.9(2) . . . . ?
C9 C10 C11 N5 0.0(3) . . . . ?
C19 N8 C15 C14 176.90(17) . . . . ?
C19 N8 C15 C16 -1.8(3) . . . . ?
C19 C20 C21 C22 -178.0(2) . . . . ?
C19 C18 C17 C16 -0.3(3) . . . . ?
C20 C19 C18 C17 179.0(2) . . . . ?
C20 C21 C22 N10 0.0(3) . . . . ?
C18 C19 C20 N9 178.4(2) . . . . ?
C18 C19 C20 C21 -3.7(4) . . . . ?
C18 C17 C16 C15 -0.4(3) . . . . ?
C8 N3 C4 C3 178.33(17) . . . . ?
C8 N3 C4 C5 -0.3(3) . . . . ?
C8 C9 C10 C11 -178.2(2) . . . . ?
C8 C7 C6 C5 0.1(3) . . . . ?
C27 C28 C29 C30 -177.3(2) . . . . ?
C16 C15 C14 N7 -179.25(19) . . . . ?
C16 C15 C14 C13 2.7(4) . . . . ?
C2 C3 C4 N3 -177.2(2) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C30 C31 C33 N12 0.3(4) . . . . ?
C30 C32 C34 N12 -0.9(4) . . . . ?
C31 C30 C29 C28 -13.3(4) . . . . ?
C31 C30 C32 C34 2.4(4) . . . . ?
C28 C27 C25 C23 179.8(2) . . . . ?
C28 C27 C26 C24 -179.6(3) . . . . ?
C10 C9 C8 N3 166.7(2) . . . . ?
C10 C9 C8 C7 -12.3(4) . . . . ?
C22 N10 N9 Fe1 168.98(18) . . . . ?
C22 N10 N9 C20 0.0(2) . . . . ?
C29 C30 C31 C33 176.2(2) . . . . ?
C29 C30 C32 C34 -176.0(2) . . . . ?
C32 C30 C31 C33 -2.1(4) . . . . ?
C32 C30 C29 C28 165.0(3) . . . . ?
C23 N11 C24 C26 -0.5(4) . . . . ?
C33 N12 C34 C32 -1.0(4) . . . . ?
C34 N12 C33 C31 1.2(4) . . . . ?
C25 C27 C28 C29 175.9(3) . . . . ?
C25 C27 C26 C24 1.3(4) . . . . ?
C24 N11 C23 C25 0.7(4) . . . . ?
C45A N14A C46A C44A -0.4(8) . . . . ?
C26 C27 C28 C29 -3.2(4) . . . . ?
C26 C27 C25 C23 -1.1(4) . . . . ?
C46A N14A C45A C43A -1.9(8) . . . . ?
C44A C42A C43A C45A -1.0(6) . . . . ?
C44A C42A C41A C40A -5.2(6) . . . . ?
C36A N13A C35A C37A 2.6(7) . . . . ?
C43A C42A C44A C46A -1.0(6) . . . . ?
C43A C42A C41A C40A 176.7(4) . . . . ?
C39A C40A C41A C42A 177.3(3) . . . . ?
C35A N13A C36A C38A -0.5(7) . . . . ?
C38A C39A C37A C35A -0.5(5) . . . . ?
C38A C39A C40A C41A -177.8(3) . . . . ?
C37A C39A C38A C36A 2.6(5) . . . . ?
C37A C39A C40A C41A 2.7(6) . . . . ?
C40A C39A C38A C36A -177.0(3) . . . . ?
C40A C39A C37A C35A 179.1(3) . . . . ?
C41A C42A C44A C46A -179.2(4) . . . . ?
C41A C42A C43A C45A 177.2(4) . . . . ?
C39B C37B C35B N13B 10.8(17) . . . . ?
C39B C38B C36B N13B 3.7(15) . . . . ?
N14B C46B C44B C42B -10.7(19) . . . . ?
N14B C45B C43B C42B -7.7(17) . . . . ?
C46B N14B C45B C43B 4.4(19) . . . . ?
C46B C44B C42B C43B 6.5(14) . . . . ?
C46B C44B C42B C41B -177.3(10) . . . . ?
C45B N14B C46B C44B 5(2) . . . . ?
C45B C43B C42B C44B 1.7(15) . . . . ?
C45B C43B C42B C41B -174.4(10) . . . . ?
C44B C42B C41B C40B 170.5(10) . . . . ?
C43B C42B C41B C40B -13.5(16) . . . . ?
C42B C41B C40B C39B -177.0(9) . . . . ?
C40B C39B C37B C35B 176.4(9) . . . . ?
C40B C39B C38B C36B 176.9(9) . . . . ?
C37B C39B C40B C41B -169.6(9) . . . . ?
C37B C39B C38B C36B -2.1(13) . . . . ?
C37B C35B N13B C36B -8.9(18) . . . . ?
C38B C39B C40B C41B 11.4(15) . . . . ?
C38B C39B C37B C35B -4.6(14) . . . . ?
C38B C36B N13B C35B 1.4(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.832
####################################################################### 
# 
# 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_ltb-137-001_300ah_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2107483'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(B F4), 2(C10 H8 N2)'
_chemical_formula_sum            'C42 H34 B2 F8 Fe N14'
_chemical_formula_weight         964.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 N14 B2 F8'
_chemical_oxdiff_usercomment     '300 K After heating to 400 K'
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                   10.2076(3)
_cell_length_b                   18.9941(9)
_cell_length_c                   22.8634(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.403(3)
_cell_angle_gamma                90
_cell_volume                     4405.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5682
_cell_measurement_temperature    300.0(2)
_cell_measurement_theta_max      71.7920
_cell_measurement_theta_min      4.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.477
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -9 -3 0.0890
4 -7 6 0.0670
-4 -1 12 0.1754
3 10 5 0.0821
4 -7 -9 0.1558
1 5 -14 0.1380
1 -6 12 0.1093
-4 7 -8 0.0752
-5 3 -8 0.0730
5 -3 9 0.0796
3 -1 -13 0.1666
1 12 2 0.0764
5 -7 -7 0.1447
3 -11 3 0.0581
0 -11 8 0.0993
-1 11 -5 0.0825
-6 0 -6 0.0743
0 -12 1 0.0602

_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.143
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
-3.9556 -9.2155 -3.2815 0.9620 -0.1263 -0.2421
4.2925 -6.9517 6.4970 -0.1134 -0.8718 0.4765
-4.2135 -0.8710 12.3907 -0.0657 -0.4916 -0.8683
2.5686 10.1849 5.3661 -0.9915 0.1298 -0.0089
4.2594 -6.5955 -9.1482 0.4052 -0.0542 0.9126
0.9137 4.7221 -13.7052 0.1172 0.8984 0.4232
1.4826 -6.3404 11.8487 -0.1297 -0.9907 -0.0404
-3.7842 6.9882 -7.8245 0.1198 0.9191 -0.3754
-5.0517 2.7951 -7.6801 0.4624 0.7548 -0.4653
4.5077 -2.5771 9.2364 -0.4895 -0.7993 0.3486
3.3628 -1.2136 -13.4645 0.2915 0.4780 0.8286
0.5458 12.1977 1.6115 -0.8374 0.5120 -0.1915
4.6913 -7.1519 -7.1142 0.3376 -0.2051 0.9187
2.8288 -10.7112 3.0234 0.3415 -0.8210 0.4576
-0.1398 -10.5071 7.7609 0.3827 -0.9223 -0.0546
-1.4621 10.9967 -5.4764 -0.3742 0.9007 -0.2207
-5.8373 -0.0956 -5.5166 0.6212 0.5324 -0.5751
0.2860 -12.3044 0.6454 0.7056 -0.6690 0.2336

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.973
_diffrn_reflns_theta_min         3.891
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    5.00    --  -41.91 -38.00-180.00   99
  2  ω    -92.00  -2.00   1.00    5.00    --  -41.91 125.00 -30.00   90
  3  ω      9.00 118.00   1.00    5.00    --   41.91  77.00 120.00  109
  4  ω     27.00 132.00   1.00   20.00    --  103.72 -30.00-180.00  105
  5  ω     31.00 118.00   1.00   20.00    --  103.72-125.00-180.00   87
  6  ω     31.00 130.00   1.00   20.00    --  103.72 -45.00 -90.00   99
  7  ω     94.00 177.00   1.00   20.00    --  103.72 125.00-180.00   83
  8  ω     31.00 130.00   1.00   20.00    --  103.72 -45.00  90.00   99
  9  ω     97.00 174.00   1.00   20.00    --  103.72  45.00-180.00   77
 10  ω     43.00 130.00   1.00   20.00    --  103.72 -77.00  90.00   87
;
_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      -0.0729265000
_diffrn_orient_matrix_UB_12      -0.0608448000
_diffrn_orient_matrix_UB_13      -0.0343779000
_diffrn_orient_matrix_UB_21      -0.0438176000
_diffrn_orient_matrix_UB_22      0.0506758000
_diffrn_orient_matrix_UB_23      -0.0510153000
_diffrn_orient_matrix_UB_31      0.1257820000
_diffrn_orient_matrix_UB_32      -0.0175552000
_diffrn_orient_matrix_UB_33      -0.0285402000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5993
_reflns_number_total             8525
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.814
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.077
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2914
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N1(H1), N10(H10), C7(H7), C16(H16), C5(H5a), C18(H18),
 C10(H10a), C6(H6a), C17(H17), C25(H25), C11(H11), C26(H26), C13(H13), C12(H12),
  C2(H2), C36(H36), C40(H40), C42(H42), C30(H30), C29(H29), C35(H35), C32(H32),
 C23(H23), C24(H24), C31(H31), C1(H1a), C21(H21), C33(H33), C34(H34), C22(H22),
 C41(H41), C39(H39)
;
_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 0.27110(5) 0.71402(3) 0.67957(2) 0.0455(2) Uani 1 1 d . . . . .
F6 F 0.2100(3) 0.56765(19) 0.38963(14) 0.0867(9) Uani 1 1 d . . . . .
F5 F 0.2533(4) 0.5496(2) 0.29731(17) 0.1045(12) Uani 1 1 d . . . . .
N4 N 0.1474(3) 0.6380(2) 0.63996(17) 0.0586(9) Uani 1 1 d . . . . .
N8 N 0.2163(3) 0.71046(17) 0.76086(15) 0.0495(7) Uani 1 1 d . . . . .
N3 N 0.3250(3) 0.70914(17) 0.59814(15) 0.0501(7) Uani 1 1 d . . . . .
F8 F 0.2515(4) 0.6593(2) 0.3328(2) 0.1072(12) Uani 1 1 d . . . . .
N7 N 0.3982(3) 0.6402(2) 0.72093(17) 0.0599(9) Uani 1 1 d . . . . .
N9 N 0.1248(4) 0.7884(2) 0.67551(17) 0.0580(8) Uani 1 1 d . . . . .
N2 N 0.4153(4) 0.7892(2) 0.68186(16) 0.0594(9) Uani 1 1 d . . . . .
N5 N 0.0520(4) 0.5939(2) 0.6549(2) 0.0711(11) Uani 1 1 d . . . . .
H5 H 0.0215 0.5935 0.6885 0.085 Uiso 1 1 calc R U . . .
F7 F 0.4125(3) 0.5859(3) 0.3657(2) 0.1272(17) Uani 1 1 d . . . . .
C9 C 0.1667(4) 0.6212(2) 0.58458(19) 0.0550(9) Uani 1 1 d . . . . .
C15 C 0.2744(4) 0.6651(2) 0.80014(18) 0.0546(9) Uani 1 1 d . . . . .
N6 N 0.4936(4) 0.5964(2) 0.7072(2) 0.0767(12) Uani 1 1 d . . . . .
H6 H 0.5264 0.5965 0.6742 0.092 Uiso 1 1 calc R U . . .
C4 C 0.4204(4) 0.7524(2) 0.58308(17) 0.0515(9) Uani 1 1 d . . . . .
N1 N 0.4781(5) 0.8337(3) 0.7205(2) 0.0780(12) Uani 1 1 d . . . . .
H1 H 0.4600 0.8393 0.7561 0.094 Uiso 1 1 calc R U . . .
C8 C 0.2666(4) 0.6632(2) 0.55951(17) 0.0531(9) Uani 1 1 d . . . . .
F3 F 0.7770(6) 0.9441(2) 0.56134(18) 0.1309(17) Uani 1 1 d . . . . .
N10 N 0.0614(5) 0.8322(3) 0.6357(2) 0.0779(12) Uani 1 1 d . . . . .
H10 H 0.0794 0.8366 0.6000 0.094 Uiso 1 1 calc R U . . .
C3 C 0.4729(4) 0.7967(2) 0.6321(2) 0.0555(9) Uani 1 1 d . . . . .
C20 C 0.0668(4) 0.7967(2) 0.7252(2) 0.0579(10) Uani 1 1 d . . . . .
C14 C 0.3742(4) 0.6231(2) 0.7757(2) 0.0592(10) Uani 1 1 d . . . . .
C19 C 0.1196(4) 0.7534(2) 0.77486(18) 0.0550(9) Uani 1 1 d . . . . .
C7 C 0.3013(5) 0.6592(3) 0.5024(2) 0.0663(11) Uani 1 1 d . . . . .
H7 H 0.2607 0.6271 0.4756 0.080 Uiso 1 1 calc R U . . .
F4 F 0.8226(6) 0.9377(3) 0.4684(2) 0.144(2) Uani 1 1 d . . . . .
N12 N 0.6342(6) 0.6125(3) 0.6060(3) 0.1008(18) Uani 1 1 d . . . . .
C16 C 0.2381(5) 0.6616(3) 0.8566(2) 0.0669(12) Uani 1 1 d . . . . .
H16 H 0.2783 0.6295 0.8836 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4584(5) 0.7510(3) 0.5268(2) 0.0613(10) Uani 1 1 d . . . . .
H5A H 0.5238 0.7812 0.5164 0.074 Uiso 1 1 calc R U . . .
N13 N 0.1454(5) 0.8567(3) 0.5254(2) 0.0833(13) Uani 1 1 d . . . . .
C27 C 0.7937(4) 0.6242(3) 0.4409(3) 0.0708(13) Uani 1 1 d . . . . .
C18 C 0.0803(4) 0.7530(3) 0.8310(2) 0.0638(11) Uani 1 1 d . . . . .
H18 H 0.0145 0.7833 0.8408 0.077 Uiso 1 1 calc R U . . .
C10 C 0.0837(5) 0.5665(3) 0.5643(3) 0.0717(13) Uani 1 1 d . . . . .
H10A H 0.0778 0.5449 0.5276 0.086 Uiso 1 1 calc R U . . .
C28 C 0.7419(5) 0.6199(3) 0.4988(3) 0.0722(13) Uani 1 1 d . . . . .
F1 F 0.7742(6) 0.8412(2) 0.5143(3) 0.143(2) Uani 1 1 d . . . . .
N11 N 0.8899(5) 0.6392(3) 0.3321(2) 0.0922(16) Uani 1 1 d . . . . .
N14 N 0.4265(6) 0.8953(4) 0.2588(3) 0.109(2) Uani 1 1 d . . . . .
C37 C 0.2503(5) 0.8758(3) 0.4191(2) 0.0694(12) Uani 1 1 d . . . . .
C6 C 0.3976(6) 0.7043(3) 0.4865(2) 0.0700(13) Uani 1 1 d . . . . .
H6A H 0.4214 0.7030 0.4484 0.084 Uiso 1 1 calc R U . . .
C17 C 0.1415(5) 0.7064(3) 0.8722(2) 0.0702(13) Uani 1 1 d . . . . .
H17 H 0.1174 0.7054 0.9103 0.084 Uiso 1 1 calc R U . . .
C25 C 0.9121(5) 0.6585(4) 0.4353(3) 0.0836(16) Uani 1 1 d . . . . .
H25 H 0.9615 0.6774 0.4682 0.100 Uiso 1 1 calc R U . . .
C11 C 0.0124(5) 0.5510(3) 0.6100(3) 0.0854(17) Uani 1 1 d . . . . .
H11 H -0.0525 0.5167 0.6097 0.102 Uiso 1 1 calc R U . . .
B2 B 0.2828(5) 0.5905(3) 0.3459(2) 0.0627(12) Uani 1 1 d . . . . .
C38 C 0.3087(5) 0.8837(3) 0.3634(3) 0.0766(14) Uani 1 1 d . . . . .
C26 C 0.7281(5) 0.5948(4) 0.3901(3) 0.0860(17) Uani 1 1 d . . . . .
H26 H 0.6503 0.5698 0.3918 0.103 Uiso 1 1 calc R U . . .
C13 C 0.4566(5) 0.5669(3) 0.7967(3) 0.0802(14) Uani 1 1 d . . . . .
H13 H 0.4605 0.5444 0.8330 0.096 Uiso 1 1 calc R U . . .
C12 C 0.5301(5) 0.5533(3) 0.7510(3) 0.0885(18) Uani 1 1 d . . . . .
H12 H 0.5953 0.5190 0.7511 0.106 Uiso 1 1 calc R U . . .
C2 C 0.5726(6) 0.8469(3) 0.6395(3) 0.0826(15) Uani 1 1 d . . . . .
H2 H 0.6269 0.8624 0.6121 0.099 Uiso 1 1 calc R U . . .
C36 C 0.1314(6) 0.8413(4) 0.4217(3) 0.0858(16) Uani 1 1 d . . . . .
H36 H 0.0846 0.8235 0.3877 0.103 Uiso 1 1 calc R U . . .
C40 C 0.2800(6) 0.8364(4) 0.3166(3) 0.0890(17) Uani 1 1 d . . . . .
H40 H 0.2199 0.8002 0.3200 0.107 Uiso 1 1 calc R U . . .
C42 C 0.3393(7) 0.8427(4) 0.2657(4) 0.103(2) Uani 1 1 d . . . . .
H42 H 0.3193 0.8104 0.2354 0.124 Uiso 1 1 calc R U . . .
F2 F 0.6240(5) 0.9175(4) 0.4899(4) 0.207(3) Uani 1 1 d . . . . .
C30 C 0.6641(6) 0.5636(3) 0.5131(3) 0.0862(16) Uani 1 1 d . . . . .
H30 H 0.6465 0.5267 0.4866 0.103 Uiso 1 1 calc R U . . .
C29 C 0.7674(6) 0.6710(3) 0.5413(3) 0.0830(16) Uani 1 1 d . . . . .
H29 H 0.8221 0.7087 0.5348 0.100 Uiso 1 1 calc R U . . .
C35 C 0.3122(5) 0.9026(3) 0.4704(3) 0.0781(14) Uani 1 1 d . . . . .
H35 H 0.3908 0.9273 0.4704 0.094 Uiso 1 1 calc R U . . .
C32 C 0.6137(7) 0.5626(4) 0.5659(3) 0.096(2) Uani 1 1 d . . . . .
H32 H 0.5618 0.5245 0.5742 0.116 Uiso 1 1 calc R U . . .
C23 C 0.9553(6) 0.6644(4) 0.3808(3) 0.0889(17) Uani 1 1 d . . . . .
H23 H 1.0348 0.6873 0.3780 0.107 Uiso 1 1 calc R U . . .
C24 C 0.7787(6) 0.6029(4) 0.3374(3) 0.0928(19) Uani 1 1 d . . . . .
H24 H 0.7343 0.5824 0.3039 0.111 Uiso 1 1 calc R U . . .
C31 C 0.7117(7) 0.6665(4) 0.5938(3) 0.099(2) Uani 1 1 d . . . . .
H31 H 0.7287 0.7021 0.6215 0.119 Uiso 1 1 calc R U . . .
C1 C 0.5721(7) 0.8683(3) 0.6968(3) 0.0936(19) Uani 1 1 d . . . . .
H1A H 0.6284 0.9015 0.7159 0.112 Uiso 1 1 calc R U . . .
C21 C -0.0343(6) 0.8467(4) 0.7159(3) 0.0901(17) Uani 1 1 d . . . . .
H21 H -0.0901 0.8622 0.7428 0.108 Uiso 1 1 calc R U . . .
C33 C 0.2570(7) 0.8925(3) 0.5227(3) 0.0857(16) Uani 1 1 d . . . . .
H33 H 0.2996 0.9116 0.5572 0.103 Uiso 1 1 calc R U . . .
C34 C 0.0835(6) 0.8336(4) 0.4750(3) 0.0885(17) Uani 1 1 d . . . . .
H34 H 0.0030 0.8109 0.4759 0.106 Uiso 1 1 calc R U . . .
C22 C -0.0331(7) 0.8678(4) 0.6588(3) 0.0980(19) Uani 1 1 d . . . . .
H22 H -0.0885 0.9013 0.6393 0.118 Uiso 1 1 calc R U . . .
C41 C 0.4510(8) 0.9394(4) 0.3020(4) 0.120(3) Uani 1 1 d . . . . .
H41 H 0.5112 0.9752 0.2976 0.144 Uiso 1 1 calc R U . . .
B1 B 0.7483(6) 0.9112(4) 0.5089(3) 0.0741(14) Uani 1 1 d . . . . .
C39 C 0.3946(7) 0.9374(4) 0.3541(4) 0.104(2) Uani 1 1 d . . . . .
H39 H 0.4144 0.9719 0.3826 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.061(4) . ?
Fe1 N8 2.001(3) . ?
Fe1 N3 2.001(3) . ?
Fe1 N7 2.066(4) . ?
Fe1 N9 2.050(4) . ?
Fe1 N2 2.048(4) . ?
F6 B2 1.380(6) . ?
F5 B2 1.362(7) . ?
N4 N5 1.356(5) . ?
N4 C9 1.341(6) . ?
N8 C15 1.334(6) . ?
N8 C19 1.346(5) . ?
N3 C4 1.348(5) . ?
N3 C8 1.334(5) . ?
F8 B2 1.371(7) . ?
N7 N6 1.345(5) . ?
N7 C14 1.341(6) . ?
N9 N10 1.345(6) . ?
N9 C20 1.348(6) . ?
N2 N1 1.334(5) . ?
N2 C3 1.344(6) . ?
N5 H5 0.8600 . ?
N5 C11 1.337(8) . ?
F7 B2 1.354(7) . ?
C9 C8 1.461(6) . ?
C9 C10 1.388(6) . ?
C15 C14 1.455(6) . ?
C15 C16 1.384(6) . ?
N6 H6 0.8600 . ?
N6 C12 1.314(8) . ?
C4 C3 1.456(6) . ?
C4 C5 1.385(6) . ?
N1 H1 0.8600 . ?
N1 C1 1.327(9) . ?
C8 C7 1.392(6) . ?
F3 B1 1.355(8) . ?
N10 H10 0.8600 . ?
N10 C22 1.335(8) . ?
C3 C2 1.392(7) . ?
C20 C19 1.455(6) . ?
C20 C21 1.402(7) . ?
C14 C13 1.409(7) . ?
C19 C18 1.387(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.382(7) . ?
F4 B1 1.357(8) . ?
N12 C32 1.318(10) . ?
N12 C31 1.344(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(7) . ?
C5 H5A 0.9300 . ?
C5 C6 1.376(7) . ?
N13 C33 1.334(8) . ?
N13 C34 1.325(8) . ?
C27 C28 1.481(8) . ?
C27 C25 1.391(7) . ?
C27 C26 1.393(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.391(8) . ?
C10 H10A 0.9300 . ?
C10 C11 1.369(8) . ?
C28 C30 1.391(7) . ?
C28 C29 1.378(9) . ?
F1 B1 1.360(8) . ?
N11 C23 1.322(9) . ?
N11 C24 1.345(9) . ?
N14 C42 1.360(10) . ?
N14 C41 1.299(11) . ?
C37 C38 1.473(8) . ?
C37 C36 1.387(8) . ?
C37 C35 1.368(8) . ?
C6 H6A 0.9300 . ?
C17 H17 0.9300 . ?
C25 H25 0.9300 . ?
C25 C23 1.371(9) . ?
C11 H11 0.9300 . ?
C38 C40 1.404(9) . ?
C38 C39 1.378(9) . ?
C26 H26 0.9300 . ?
C26 C24 1.370(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.378(9) . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.371(9) . ?
C36 H36 0.9300 . ?
C36 C34 1.370(9) . ?
C40 H40 0.9300 . ?
C40 C42 1.375(9) . ?
C42 H42 0.9300 . ?
F2 B1 1.300(8) . ?
C30 H30 0.9300 . ?
C30 C32 1.366(9) . ?
C29 H29 0.9300 . ?
C29 C31 1.386(9) . ?
C35 H35 0.9300 . ?
C35 C33 1.389(9) . ?
C32 H32 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C1 H1A 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.369(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C22 H22 0.9300 . ?
C41 H41 0.9300 . ?
C41 C39 1.379(10) . ?
C39 H39 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
N4 Fe1 N7 92.77(18) . . ?
N8 Fe1 N4 99.39(14) . . ?
N8 Fe1 N3 175.40(15) . . ?
N8 Fe1 N7 77.19(14) . . ?
N8 Fe1 N9 77.73(14) . . ?
N8 Fe1 N2 105.94(14) . . ?
N3 Fe1 N4 77.14(14) . . ?
N3 Fe1 N7 99.83(14) . . ?
N3 Fe1 N9 105.33(14) . . ?
N3 Fe1 N2 77.57(14) . . ?
N9 Fe1 N4 93.17(15) . . ?
N9 Fe1 N7 154.85(15) . . ?
N2 Fe1 N4 154.67(15) . . ?
N2 Fe1 N7 92.79(15) . . ?
N2 Fe1 N9 92.21(16) . . ?
N5 N4 Fe1 138.1(3) . . ?
C9 N4 Fe1 115.7(3) . . ?
C9 N4 N5 106.1(4) . . ?
C15 N8 Fe1 119.8(3) . . ?
C15 N8 C19 120.9(3) . . ?
C19 N8 Fe1 119.3(3) . . ?
C4 N3 Fe1 119.4(3) . . ?
C8 N3 Fe1 119.8(3) . . ?
C8 N3 C4 120.8(4) . . ?
N6 N7 Fe1 138.4(3) . . ?
C14 N7 Fe1 114.9(3) . . ?
C14 N7 N6 106.2(4) . . ?
N10 N9 Fe1 138.6(3) . . ?
N10 N9 C20 106.0(4) . . ?
C20 N9 Fe1 115.4(3) . . ?
N1 N2 Fe1 138.5(4) . . ?
N1 N2 C3 105.7(4) . . ?
C3 N2 Fe1 115.6(3) . . ?
N4 N5 H5 124.9 . . ?
C11 N5 N4 110.2(4) . . ?
C11 N5 H5 124.9 . . ?
N4 C9 C8 115.1(4) . . ?
N4 C9 C10 110.1(4) . . ?
C10 C9 C8 134.8(4) . . ?
N8 C15 C14 111.9(4) . . ?
N8 C15 C16 121.0(4) . . ?
C16 C15 C14 127.1(4) . . ?
N7 N6 H6 124.5 . . ?
C12 N6 N7 111.1(4) . . ?
C12 N6 H6 124.5 . . ?
N3 C4 C3 111.7(3) . . ?
N3 C4 C5 120.7(4) . . ?
C5 C4 C3 127.5(4) . . ?
N2 N1 H1 124.5 . . ?
C1 N1 N2 111.0(5) . . ?
C1 N1 H1 124.5 . . ?
N3 C8 C9 112.2(4) . . ?
N3 C8 C7 121.0(4) . . ?
C7 C8 C9 126.9(4) . . ?
N9 N10 H10 124.5 . . ?
C22 N10 N9 111.1(5) . . ?
C22 N10 H10 124.5 . . ?
N2 C3 C4 115.6(4) . . ?
N2 C3 C2 110.6(4) . . ?
C2 C3 C4 133.7(5) . . ?
N9 C20 C19 115.6(4) . . ?
N9 C20 C21 109.7(5) . . ?
C21 C20 C19 134.7(5) . . ?
N7 C14 C15 115.7(4) . . ?
N7 C14 C13 109.8(4) . . ?
C13 C14 C15 134.5(5) . . ?
N8 C19 C20 112.0(4) . . ?
N8 C19 C18 120.8(4) . . ?
C18 C19 C20 127.2(4) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 H7 120.8 . . ?
C32 N12 C31 117.1(6) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(5) . . ?
C17 C16 H16 120.5 . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5A 120.6 . . ?
C34 N13 C33 117.0(5) . . ?
C25 C27 C28 120.6(6) . . ?
C25 C27 C26 116.9(5) . . ?
C26 C27 C28 122.5(5) . . ?
C19 C18 H18 120.8 . . ?
C19 C18 C17 118.4(4) . . ?
C17 C18 H18 120.8 . . ?
C9 C10 H10A 127.4 . . ?
C11 C10 C9 105.2(5) . . ?
C11 C10 H10A 127.4 . . ?
C30 C28 C27 121.5(6) . . ?
C29 C28 C27 122.1(5) . . ?
C29 C28 C30 116.4(5) . . ?
C23 N11 C24 117.5(5) . . ?
C41 N14 C42 117.3(6) . . ?
C36 C37 C38 121.8(6) . . ?
C35 C37 C38 120.7(5) . . ?
C35 C37 C36 117.5(5) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6A 119.9 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C27 C25 H25 120.2 . . ?
C23 C25 C27 119.5(6) . . ?
C23 C25 H25 120.2 . . ?
N5 C11 C10 108.4(4) . . ?
N5 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
F5 B2 F6 108.9(4) . . ?
F5 B2 F8 109.9(5) . . ?
F8 B2 F6 109.1(5) . . ?
F7 B2 F6 108.8(5) . . ?
F7 B2 F5 110.8(5) . . ?
F7 B2 F8 109.3(5) . . ?
C40 C38 C37 121.6(5) . . ?
C39 C38 C37 122.3(6) . . ?
C39 C38 C40 116.0(6) . . ?
C27 C26 H26 120.1 . . ?
C24 C26 C27 119.7(6) . . ?
C24 C26 H26 120.1 . . ?
C14 C13 H13 128.1 . . ?
C12 C13 C14 103.8(5) . . ?
C12 C13 H13 128.1 . . ?
N6 C12 C13 109.2(5) . . ?
N6 C12 H12 125.4 . . ?
C13 C12 H12 125.4 . . ?
C3 C2 H2 128.1 . . ?
C1 C2 C3 103.8(5) . . ?
C1 C2 H2 128.1 . . ?
C37 C36 H36 120.4 . . ?
C34 C36 C37 119.3(6) . . ?
C34 C36 H36 120.4 . . ?
C38 C40 H40 119.5 . . ?
C42 C40 C38 121.0(7) . . ?
C42 C40 H40 119.5 . . ?
N14 C42 C40 121.2(8) . . ?
N14 C42 H42 119.4 . . ?
C40 C42 H42 119.4 . . ?
C28 C30 H30 120.1 . . ?
C32 C30 C28 119.9(7) . . ?
C32 C30 H30 120.1 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C31 120.2(6) . . ?
C31 C29 H29 119.9 . . ?
C37 C35 H35 120.2 . . ?
C37 C35 C33 119.6(5) . . ?
C33 C35 H35 120.2 . . ?
N12 C32 C30 124.0(6) . . ?
N12 C32 H32 118.0 . . ?
C30 C32 H32 118.0 . . ?
N11 C23 C25 123.5(6) . . ?
N11 C23 H23 118.2 . . ?
C25 C23 H23 118.2 . . ?
N11 C24 C26 122.7(7) . . ?
N11 C24 H24 118.7 . . ?
C26 C24 H24 118.7 . . ?
N12 C31 C29 122.4(7) . . ?
N12 C31 H31 118.8 . . ?
C29 C31 H31 118.8 . . ?
N1 C1 C2 108.9(5) . . ?
N1 C1 H1A 125.5 . . ?
C2 C1 H1A 125.5 . . ?
C20 C21 H21 127.5 . . ?
C22 C21 C20 104.9(5) . . ?
C22 C21 H21 127.5 . . ?
N13 C33 C35 122.7(6) . . ?
N13 C33 H33 118.6 . . ?
C35 C33 H33 118.6 . . ?
N13 C34 C36 123.8(6) . . ?
N13 C34 H34 118.1 . . ?
C36 C34 H34 118.1 . . ?
N10 C22 C21 108.3(5) . . ?
N10 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
N14 C41 H41 117.4 . . ?
N14 C41 C39 125.2(7) . . ?
C39 C41 H41 117.4 . . ?
F3 B1 F4 110.5(6) . . ?
F3 B1 F1 110.6(6) . . ?
F4 B1 F1 107.9(6) . . ?
F2 B1 F3 111.1(7) . . ?
F2 B1 F4 109.7(7) . . ?
F2 B1 F1 107.0(7) . . ?
C38 C39 C41 119.2(8) . . ?
C38 C39 H39 120.4 . . ?
C41 C39 H39 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N4 N5 C11 -175.0(4) . . . . ?
Fe1 N4 C9 C8 -4.1(5) . . . . ?
Fe1 N4 C9 C10 176.0(3) . . . . ?
Fe1 N8 C15 C14 -0.1(5) . . . . ?
Fe1 N8 C15 C16 -179.9(3) . . . . ?
Fe1 N8 C19 C20 1.1(5) . . . . ?
Fe1 N8 C19 C18 -179.1(3) . . . . ?
Fe1 N3 C4 C3 1.4(5) . . . . ?
Fe1 N3 C4 C5 -179.0(3) . . . . ?
Fe1 N3 C8 C9 -0.1(5) . . . . ?
Fe1 N3 C8 C7 179.3(3) . . . . ?
Fe1 N7 N6 C12 -171.3(4) . . . . ?
Fe1 N7 C14 C15 -7.5(5) . . . . ?
Fe1 N7 C14 C13 173.3(3) . . . . ?
Fe1 N9 N10 C22 177.2(4) . . . . ?
Fe1 N9 C20 C19 1.9(5) . . . . ?
Fe1 N9 C20 C21 -177.7(4) . . . . ?
Fe1 N2 N1 C1 175.9(4) . . . . ?
Fe1 N2 C3 C4 2.7(5) . . . . ?
Fe1 N2 C3 C2 -177.5(4) . . . . ?
N4 N5 C11 C10 0.6(6) . . . . ?
N4 C9 C8 N3 2.8(5) . . . . ?
N4 C9 C8 C7 -176.6(4) . . . . ?
N4 C9 C10 C11 0.4(6) . . . . ?
N8 C15 C14 N7 5.1(6) . . . . ?
N8 C15 C14 C13 -176.0(5) . . . . ?
N8 C15 C16 C17 -0.8(7) . . . . ?
N8 C19 C18 C17 -1.0(7) . . . . ?
N3 C4 C3 N2 -2.6(6) . . . . ?
N3 C4 C3 C2 177.6(5) . . . . ?
N3 C4 C5 C6 -0.5(7) . . . . ?
N3 C8 C7 C6 -0.2(7) . . . . ?
N7 N6 C12 C13 0.7(7) . . . . ?
N7 C14 C13 C12 0.5(6) . . . . ?
N9 N10 C22 C21 -0.7(8) . . . . ?
N9 C20 C19 N8 -2.0(5) . . . . ?
N9 C20 C19 C18 178.3(4) . . . . ?
N9 C20 C21 C22 -0.3(7) . . . . ?
N2 N1 C1 C2 0.6(7) . . . . ?
N2 C3 C2 C1 0.8(7) . . . . ?
N5 N4 C9 C8 179.8(4) . . . . ?
N5 N4 C9 C10 0.0(5) . . . . ?
C9 N4 N5 C11 -0.3(6) . . . . ?
C9 C8 C7 C6 179.1(5) . . . . ?
C9 C10 C11 N5 -0.6(6) . . . . ?
C15 N8 C19 C20 -178.0(4) . . . . ?
C15 N8 C19 C18 1.7(6) . . . . ?
C15 C14 C13 C12 -178.5(5) . . . . ?
C15 C16 C17 C18 1.4(8) . . . . ?
N6 N7 C14 C15 179.1(4) . . . . ?
N6 N7 C14 C13 -0.1(5) . . . . ?
C4 N3 C8 C9 179.8(4) . . . . ?
C4 N3 C8 C7 -0.8(6) . . . . ?
C4 C3 C2 C1 -179.5(5) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
N1 N2 C3 C4 179.7(4) . . . . ?
N1 N2 C3 C2 -0.5(6) . . . . ?
C8 N3 C4 C3 -178.4(4) . . . . ?
C8 N3 C4 C5 1.2(6) . . . . ?
C8 C9 C10 C11 -179.4(5) . . . . ?
C8 C7 C6 C5 0.9(8) . . . . ?
N10 N9 C20 C19 179.5(4) . . . . ?
N10 N9 C20 C21 -0.1(6) . . . . ?
C3 N2 N1 C1 -0.1(6) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
C3 C2 C1 N1 -0.8(7) . . . . ?
C20 N9 N10 C22 0.5(6) . . . . ?
C20 C19 C18 C17 178.6(5) . . . . ?
C20 C21 C22 N10 0.6(8) . . . . ?
C14 N7 N6 C12 -0.4(6) . . . . ?
C14 C15 C16 C17 179.4(5) . . . . ?
C14 C13 C12 N6 -0.7(7) . . . . ?
C19 N8 C15 C14 179.0(4) . . . . ?
C19 N8 C15 C16 -0.8(6) . . . . ?
C19 C20 C21 C22 -179.8(6) . . . . ?
C19 C18 C17 C16 -0.5(8) . . . . ?
C16 C15 C14 N7 -175.1(4) . . . . ?
C16 C15 C14 C13 3.8(9) . . . . ?
C5 C4 C3 N2 177.8(4) . . . . ?
C5 C4 C3 C2 -2.0(9) . . . . ?
C27 C28 C30 C32 -177.4(5) . . . . ?
C27 C28 C29 C31 176.9(5) . . . . ?
C27 C25 C23 N11 0.4(10) . . . . ?
C27 C26 C24 N11 -0.9(10) . . . . ?
C10 C9 C8 N3 -177.4(5) . . . . ?
C10 C9 C8 C7 3.2(8) . . . . ?
C28 C27 C25 C23 -177.3(5) . . . . ?
C28 C27 C26 C24 177.6(5) . . . . ?
C28 C30 C32 N12 -0.3(10) . . . . ?
C28 C29 C31 N12 1.4(10) . . . . ?
N14 C41 C39 C38 2.5(13) . . . . ?
C37 C38 C40 C42 -177.4(5) . . . . ?
C37 C38 C39 C41 176.6(6) . . . . ?
C37 C36 C34 N13 -0.9(10) . . . . ?
C37 C35 C33 N13 0.8(9) . . . . ?
C25 C27 C28 C30 -150.6(6) . . . . ?
C25 C27 C28 C29 29.6(7) . . . . ?
C25 C27 C26 C24 -2.4(8) . . . . ?
C38 C37 C36 C34 178.0(5) . . . . ?
C38 C37 C35 C33 -178.0(5) . . . . ?
C38 C40 C42 N14 -0.7(10) . . . . ?
C26 C27 C28 C30 29.4(7) . . . . ?
C26 C27 C28 C29 -150.4(6) . . . . ?
C26 C27 C25 C23 2.7(8) . . . . ?
C36 C37 C38 C40 -25.2(8) . . . . ?
C36 C37 C38 C39 154.9(6) . . . . ?
C36 C37 C35 C33 2.0(8) . . . . ?
C40 C38 C39 C41 -3.2(10) . . . . ?
C42 N14 C41 C39 -0.6(12) . . . . ?
C30 C28 C29 C31 -2.9(8) . . . . ?
C29 C28 C30 C32 2.4(8) . . . . ?
C35 C37 C38 C40 154.8(6) . . . . ?
C35 C37 C38 C39 -25.1(8) . . . . ?
C35 C37 C36 C34 -2.0(8) . . . . ?
C32 N12 C31 C29 0.8(10) . . . . ?
C23 N11 C24 C26 3.9(9) . . . . ?
C24 N11 C23 C25 -3.6(10) . . . . ?
C31 N12 C32 C30 -1.4(10) . . . . ?
C21 C20 C19 N8 177.5(6) . . . . ?
C21 C20 C19 C18 -2.2(9) . . . . ?
C33 N13 C34 C36 3.6(10) . . . . ?
C34 N13 C33 C35 -3.6(9) . . . . ?
C41 N14 C42 C40 -0.3(10) . . . . ?
C39 C38 C40 C42 2.5(9) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.229
_oxdiff_exptl_absorpt_empirical_full_min 0.817
# start Validation Reply Form
_vrf_DIFMX02_ltb-137-001_300ah_red_ref 
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: This peak is a result of deterioration of diffraction quality
after an irreversible phase transition as well as minor non-merohedral 
twinning as evidenced by a slight splitting of the diffraction peaks.
The residual Q peak is not in a chemically sensible position to represent 
an unidentified atom in the structure. All of the level B alerts
arise as a result of the same issues.
;
_vrf_PLAT084_ltb-137-001_300ah_red_ref 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.29 Report
RESPONSE: This high wR2 is a result of deterioration of diffraction quality
after an irreversible phase transition as well as minor non-merohedral 
twinning as evidenced by a slight splitting of the diffraction peaks.
;
####################################################################### 
# 
# 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_ltb-103-002_t80_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102729'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(F6 P), 2(C12 H12 N2)'
_chemical_formula_sum            'C46 H42 F12 Fe N14 P2'
_chemical_formula_weight         1136.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H38 P2 F12 N14'
_chemical_oxdiff_usercomment     '80 K Flash Frozen'
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'
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'
P P 0.2955 0.4335 '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                   9.45496(9)
_cell_length_b                   17.98580(15)
_cell_length_c                   14.95322(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.5451(9)
_cell_angle_gamma                90
_cell_volume                     2491.42(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16397
_cell_measurement_temperature    80.0(5)
_cell_measurement_theta_max      71.8540
_cell_measurement_theta_min      3.8540
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.322
_exptl_absorpt_coefficient_mu    3.879
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 3 4 0.1334
5 -7 0 0.0918
4 -10 -1 0.0897
2 0 -10 0.1253
-3 -6 8 0.1504
-2 1 10 0.0722
0 7 7 0.1327
3 10 0 0.1810
-3 -8 -4 0.1520
-5 -3 -4 0.1588
-4 8 1 0.1342
1 10 4 0.1557
3 8 -6 0.1603
0 -6 -8 0.1194

_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.2
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
4.8071 3.0240 3.8543 0.6508 -0.2289 0.7239
4.6796 -7.2703 0.1785 0.9245 -0.3269 -0.1959
3.5068 -9.5756 -1.3102 0.8104 -0.2871 -0.5107
2.0001 0.1892 -9.6223 0.3076 0.8722 -0.3804
-3.1681 -5.7904 7.6448 -0.3274 -0.9258 -0.1888
-1.7723 0.6447 9.6502 -0.2962 -0.8403 0.4541
0.4997 7.0988 7.3518 -0.1283 -0.3673 0.9212
2.9516 10.2211 -0.4449 0.1646 0.4620 0.8715
-2.5643 -8.4047 -4.4610 -0.1536 0.0555 -0.9866
-4.8296 -2.8986 -3.8445 -0.6578 0.2333 -0.7162
-4.1938 8.4649 0.5322 -0.8841 0.3119 0.3480
1.2525 9.9200 4.2284 -0.0906 0.0308 0.9954
3.3600 7.6592 -6.0073 0.3031 0.8559 0.4191
0.0315 -5.8448 -8.2418 0.1750 0.4991 -0.8487

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.962
_diffrn_reflns_theta_min         3.892
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      80.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_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 -11.00   1.00    1.00    --  -42.16 125.00-120.00   52
  2  ω   -116.00 -18.00   1.00    1.00    --  -42.16 -38.00   0.00   98
  3  ω   -105.00 -18.00   1.00    1.00    --  -42.16 -38.00  90.00   87
  4  ω     25.00  83.00   1.00    1.00    --   42.16 -99.00  60.00   58
  5  ω      6.00  31.00   1.00    1.00    --   42.16  88.00 172.59   25
  6  ω    -36.00  24.00   1.00    1.00    --   42.16   0.00  30.00   60
  7  ω     76.00 101.00   1.00    4.00    --  103.72  61.00 120.00   25
  8  ω     75.00 178.00   1.00    4.00    --  103.72  30.00 -90.00  103
  9  ω     80.00 175.00   1.00    4.00    --  103.72  45.00-180.00   95
 10  ω     22.00 106.00   1.00    4.00    --  103.72 -94.00  90.00   84
 11  ω     78.00 105.00   1.00    4.00    --  103.72  45.00 150.00   27
 12  ω     81.00 170.00   1.00    4.00    --  103.72  30.00 -30.00   89
 13  ω     71.00  97.00   1.00    4.00    --  103.72  77.00  60.00   26
 14  ω     85.00 115.00   1.00    4.00    --  103.72  61.00  60.00   30
 15  ω     72.00  97.00   1.00    4.00    --  103.72  77.00  90.00   25
 16  ω    116.00 175.00   1.00    4.00    --  103.72  77.00 120.00   59
 17  ω     67.00 121.00   1.00    4.00    --  103.72 -30.00  90.00   54
 18  ω    105.00 176.00   1.00    4.00    --  103.72  77.00  90.00   71
 19  ω     31.00  65.00   1.00    4.00    --  103.72 -30.00  90.00   34
 20  ω    117.00 174.00   1.00    4.00    --  103.72  77.00  60.00   57
 21  ω     76.00 103.00   1.00    4.00    --  103.72  61.00 150.00   27
 22  ω    151.00 176.00   1.00    4.00    --  103.72  61.00 150.00   25
 23  ω     72.00  97.00   1.00    4.00    --  103.72  77.00 120.00   25
 24  ω     75.00 102.00   1.00    4.00    --  103.72 -94.00-180.00   27
 25  ω     76.00 110.00   1.00    4.00    --  103.72  61.00  90.00   34
 26  ω     81.00 108.00   1.00    4.00    --  103.72  45.00 120.00   27
 27  ω     72.00  99.00   1.00    4.00    --  103.72  73.00  80.28   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      0.1536403000
_diffrn_orient_matrix_UB_12      -0.0282874000
_diffrn_orient_matrix_UB_13      -0.0005826000
_diffrn_orient_matrix_UB_21      -0.0015864000
_diffrn_orient_matrix_UB_22      0.0417327000
_diffrn_orient_matrix_UB_23      -0.0901533000
_diffrn_orient_matrix_UB_31      0.0636490000
_diffrn_orient_matrix_UB_32      0.0692382000
_diffrn_orient_matrix_UB_33      0.0541202000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                9425
_reflns_number_total             9538
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.011(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9538
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.050
_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)+(0.0649P)²+0.5030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.989(3)
 0.011(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(F6A) = Uanis(F6B)
Uanis(F3A) = Uanis(F3B)
Uanis(F4A) = Uanis(F4B)
Uanis(F5A) = Uanis(F5B)
4. Rigid body (RIGU) restrains
 P1, F4B, F3B, F5B, F6B, F6A, F3A, F4A, F1, F5A, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F6B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=1-FVAR(1)
 Sof(F3A)=Sof(F6A)=Sof(F4A)=Sof(F5A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C40(H40A,H40B), C29(H29A,H29B), C28(H28A,H28B)
6.b Aromatic/amide H refined with riding coordinates:
 N10(H10), N5(H5), N6(H6), N1(H1), C22(H22), C21(H21), C11(H11), C10(H10A),
 C43(H43), C17(H17), C32(H32), C16(H16), C37(H37), C18(H18), C7(H7), C46(H46),
 C5(H5A), C6(H6A), C44(H44), C13(H13), C33(H33), C26(H26), C23(H23), C24(H24),
 C12(H12), C35(H35), C25(H25), C36(H36), C2(H2), C31(H31), C45(H45), C34(H34),
 C38(H38), C1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.49295(5) 0.51006(3) 0.23793(3) 0.01620(12) Uani 1 1 d . . . . .
P2 P 0.48542(8) 0.32495(5) 0.74557(5) 0.01916(17) Uani 1 1 d . . . . .
P1 P 0.02293(8) 0.64496(4) 0.71857(6) 0.02195(18) Uani 1 1 d . U . . .
F12 F 0.60599(19) 0.32066(11) 0.68383(12) 0.0244(4) Uani 1 1 d . . . . .
F7 F 0.6106(2) 0.32873(12) 0.83597(13) 0.0280(4) Uani 1 1 d . . . . .
F11 F 0.4864(2) 0.41407(11) 0.73915(13) 0.0304(4) Uani 1 1 d . . . . .
F10 F 0.3608(2) 0.32194(12) 0.65473(13) 0.0275(4) Uani 1 1 d . . . . .
F8 F 0.4843(2) 0.23635(11) 0.75178(14) 0.0287(4) Uani 1 1 d . . . . .
F2 F 0.0210(2) 0.60277(13) 0.62404(16) 0.0381(5) Uani 1 1 d . U . . .
F9 F 0.3658(2) 0.32926(12) 0.80746(13) 0.0290(4) Uani 1 1 d . . . . .
N10 N 0.7372(3) 0.37747(15) 0.22286(18) 0.0218(5) Uani 1 1 d . . . . .
H10 H 0.7708 0.3706 0.2801 0.026 Uiso 1 1 calc R U . . .
N8 N 0.4351(3) 0.51245(15) 0.09272(16) 0.0184(5) Uani 1 1 d . . . . .
N5 N 0.2220(3) 0.38966(15) 0.22939(18) 0.0218(5) Uani 1 1 d . . . . .
H5 H 0.1875 0.3912 0.1717 0.026 Uiso 1 1 calc R U . . .
N9 N 0.6324(3) 0.42663(15) 0.18891(17) 0.0199(5) Uani 1 1 d . . . . .
N4 N 0.3366(3) 0.42945(15) 0.27166(17) 0.0197(5) Uani 1 1 d . . . . .
N3 N 0.5459(3) 0.49658(13) 0.38250(17) 0.0170(5) Uani 1 1 d . . . . .
N13 N 0.8521(3) 0.37556(16) 0.40850(19) 0.0237(6) Uani 1 1 d . . . . .
N7 N 0.3248(3) 0.59643(14) 0.20327(18) 0.0191(5) Uani 1 1 d . . . . .
N2 N 0.6782(3) 0.58345(14) 0.28642(17) 0.0188(5) Uani 1 1 d . . . . .
F1 F 0.0238(2) 0.68784(14) 0.81302(16) 0.0376(5) Uani 1 1 d . U . . .
N6 N 0.2600(3) 0.64835(15) 0.24592(18) 0.0214(5) Uani 1 1 d . . . . .
H6 H 0.2739 0.6536 0.3042 0.026 Uiso 1 1 calc R U . . .
N11 N 0.7001(3) 0.66035(17) 1.06402(19) 0.0259(6) Uani 1 1 d . . . . .
C9 C 0.3544(3) 0.41116(17) 0.3605(2) 0.0184(6) Uani 1 1 d . . . . .
C14 C 0.2724(3) 0.60604(17) 0.1137(2) 0.0189(6) Uani 1 1 d . . . . .
N14 N 1.1053(3) 0.39970(17) 1.04518(18) 0.0261(6) Uani 1 1 d . . . . .
C8 C 0.4715(3) 0.44801(16) 0.4239(2) 0.0182(6) Uani 1 1 d . . . . .
C3 C 0.7269(3) 0.58419(17) 0.3773(2) 0.0193(6) Uani 1 1 d . . . . .
N1 N 0.7624(3) 0.63119(16) 0.25197(19) 0.0234(5) Uani 1 1 d . . . . .
H1 H 0.7544 0.6404 0.1947 0.028 Uiso 1 1 calc R U . . .
N12 N 0.3490(3) 0.65903(17) 0.43398(18) 0.0259(6) Uani 1 1 d . . . . .
C22 C 0.7823(4) 0.34055(18) 0.1554(2) 0.0240(6) Uani 1 1 d . . . . .
H22 H 0.8535 0.3041 0.1629 0.029 Uiso 1 1 calc R U . . .
C42 C 0.9937(3) 0.39822(18) 0.8560(2) 0.0206(6) Uani 1 1 d . . . . .
C15 C 0.3290(3) 0.55762(17) 0.0505(2) 0.0189(6) Uani 1 1 d . . . . .
C20 C 0.6117(3) 0.41987(17) 0.0977(2) 0.0193(6) Uani 1 1 d . . . . .
C21 C 0.7044(4) 0.36624(18) 0.0731(2) 0.0231(6) Uani 1 1 d . . . . .
H21 H 0.7118 0.3513 0.0146 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5002(3) 0.46666(16) 0.0427(2) 0.0191(6) Uani 1 1 d . . . . .
C39 C 0.9778(3) 0.38089(19) 0.5953(2) 0.0225(6) Uani 1 1 d . . . . .
C4 C 0.6560(3) 0.53498(16) 0.4324(2) 0.0190(6) Uani 1 1 d . . . . .
C11 C 0.1685(4) 0.34733(19) 0.2885(2) 0.0252(6) Uani 1 1 d . . . . .
H11 H 0.0897 0.3155 0.2742 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2509(3) 0.35940(18) 0.3745(2) 0.0227(6) Uani 1 1 d . . . . .
H10A H 0.2400 0.3379 0.4293 0.027 Uiso 1 1 calc R U . . .
F3A F 0.1900(4) 0.6237(2) 0.7567(2) 0.0417(9) Uani 0.751(4) 1 d . U P A 1
C43 C 0.9427(4) 0.44787(19) 0.9136(2) 0.0249(6) Uani 1 1 d . . . . .
H43 H 0.8704 0.4817 0.8900 0.030 Uiso 1 1 calc R U . . .
C17 C 0.3501(4) 0.5099(2) -0.0951(2) 0.0252(6) Uani 1 1 d . . . . .
H17 H 0.3204 0.5084 -0.1583 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5283(4) 0.68805(19) 0.5669(2) 0.0243(6) Uani 1 1 d . . . . .
H32 H 0.6116 0.7142 0.5924 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2831(4) 0.55756(18) -0.0437(2) 0.0235(6) Uani 1 1 d . . . . .
H16 H 0.2090 0.5888 -0.0718 0.028 Uiso 1 1 calc R U . . .
C37 C 1.0162(4) 0.43111(19) 0.5336(2) 0.0248(6) Uani 1 1 d . . . . .
H37 H 1.0853 0.4674 0.5536 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4620(4) 0.46409(18) -0.0519(2) 0.0236(6) Uani 1 1 d . . . . .
H18 H 0.5097 0.4327 -0.0854 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5056(3) 0.43562(17) 0.5173(2) 0.0205(6) Uani 1 1 d . . . . .
H7 H 0.4538 0.4015 0.5447 0.025 Uiso 1 1 calc R U . . .
C46 C 1.1530(4) 0.3516(2) 0.9897(2) 0.0262(7) Uani 1 1 d . . . . .
H46 H 1.2253 0.3183 1.0151 0.031 Uiso 1 1 calc R U . . .
C41 C 0.9318(3) 0.39835(18) 0.7546(2) 0.0214(6) Uani 1 1 d . . . . .
H41A H 0.8862 0.4460 0.7379 0.026 Uiso 1 1 calc R U . . .
H41B H 0.8577 0.3604 0.7414 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6956(3) 0.52602(17) 0.5263(2) 0.0209(6) Uani 1 1 d . . . . .
H5A H 0.7716 0.5532 0.5600 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6194(4) 0.47558(18) 0.5687(2) 0.0215(6) Uani 1 1 d . . . . .
H6A H 0.6444 0.4685 0.6315 0.026 Uiso 1 1 calc R U . . .
C44 C 1.1004(4) 0.34857(19) 0.8960(2) 0.0237(6) Uani 1 1 d . . . . .
H44 H 1.1363 0.3137 0.8604 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1745(3) 0.66530(19) 0.0992(2) 0.0228(6) Uani 1 1 d . . . . .
H13 H 0.1234 0.6834 0.0439 0.027 Uiso 1 1 calc R U . . .
C27 C 0.6046(4) 0.68754(18) 0.8763(2) 0.0261(7) Uani 1 1 d . . . . .
C33 C 0.2852(4) 0.6157(2) 0.4869(2) 0.0280(7) Uani 1 1 d . . . . .
H33 H 0.2015 0.5907 0.4600 0.034 Uiso 1 1 calc R U . . .
C26 C 0.7372(4) 0.6538(2) 0.9098(2) 0.0282(7) Uani 1 1 d . . . . .
H26 H 0.7968 0.6400 0.8701 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4624(3) 0.64221(18) 0.6213(2) 0.0216(6) Uani 1 1 d . . . . .
C23 C 0.5734(4) 0.6931(2) 1.0315(2) 0.0284(7) Uani 1 1 d . . . . .
H23 H 0.5169 0.7076 1.0728 0.034 Uiso 1 1 calc R U . . .
C24 C 0.7795(4) 0.6409(2) 1.0026(2) 0.0281(7) Uani 1 1 d . . . . .
H24 H 0.8677 0.6176 1.0235 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1711(3) 0.69081(19) 0.1858(2) 0.0240(6) Uani 1 1 d . . . . .
H12 H 0.1166 0.7306 0.1999 0.029 Uiso 1 1 calc R U . . .
C35 C 0.9510(4) 0.42669(18) 0.4423(2) 0.0249(6) Uani 1 1 d . . . . .
H35 H 0.9774 0.4612 0.4023 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5222(4) 0.7067(2) 0.9401(2) 0.0300(7) Uani 1 1 d . . . . .
H25 H 0.4322 0.7287 0.9210 0.036 Uiso 1 1 calc R U . . .
C36 C 0.8159(4) 0.3265(2) 0.4676(2) 0.0257(6) Uani 1 1 d . . . . .
H36 H 0.7479 0.2902 0.4454 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8427(4) 0.6338(2) 0.4010(2) 0.0259(7) Uani 1 1 d . . . . .
H2 H 0.8953 0.6447 0.4590 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3367(4) 0.60621(19) 0.5792(2) 0.0256(7) Uani 1 1 d . . . . .
H31 H 0.2876 0.5758 0.6130 0.031 Uiso 1 1 calc R U . . .
C45 C 1.0010(4) 0.4464(2) 1.0067(2) 0.0285(7) Uani 1 1 d . . . . .
H45 H 0.9654 0.4798 1.0442 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4696(4) 0.69475(19) 0.4744(2) 0.0250(6) Uani 1 1 d . . . . .
H34 H 0.5158 0.7253 0.4390 0.030 Uiso 1 1 calc R U . . .
C38 C 0.8749(4) 0.3274(2) 0.5599(2) 0.0267(7) Uani 1 1 d . . . . .
H38 H 0.8461 0.2923 0.5984 0.032 Uiso 1 1 calc R U . . .
F6A F 0.0740(4) 0.71935(18) 0.6779(2) 0.0373(8) Uani 0.751(4) 1 d . U P A 1
F4A F -0.0236(5) 0.57210(19) 0.7679(3) 0.0529(10) Uani 0.751(4) 1 d . U P A 1
C1 C 0.8609(4) 0.6628(2) 0.3186(2) 0.0288(7) Uani 1 1 d . . . . .
H1A H 0.9292 0.6981 0.3105 0.035 Uiso 1 1 calc R U . . .
C40 C 1.0440(4) 0.3843(2) 0.6957(2) 0.0282(7) Uani 1 1 d . . . . .
H40A H 1.1155 0.4237 0.7061 0.034 Uiso 1 1 calc R U . . .
H40B H 1.0931 0.3377 0.7141 0.034 Uiso 1 1 calc R U . . .
F5A F -0.1416(3) 0.6679(2) 0.6884(3) 0.0471(9) Uani 0.751(4) 1 d . U P A 1
C29 C 0.5254(4) 0.6303(2) 0.7208(2) 0.0265(7) Uani 1 1 d . . . . .
H29A H 0.6165 0.6042 0.7263 0.032 Uiso 1 1 calc R U . . .
H29B H 0.4607 0.5988 0.7468 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5509(5) 0.7017(2) 0.7758(2) 0.0353(8) Uani 1 1 d . . . . .
H28A H 0.6211 0.7318 0.7530 0.042 Uiso 1 1 calc R U . . .
H28B H 0.4614 0.7296 0.7674 0.042 Uiso 1 1 calc R U . . .
F6B F 0.1410(13) 0.6998(6) 0.6924(8) 0.0373(8) Uani 0.249(4) 1 d . U P A 2
F3B F 0.1397(12) 0.5871(8) 0.7548(7) 0.0417(9) Uani 0.249(4) 1 d . U P A 2
F4B F -0.1027(17) 0.5878(6) 0.7272(9) 0.0529(10) Uani 0.249(4) 1 d . U P A 2
F5B F -0.1059(11) 0.6972(8) 0.6573(8) 0.0471(9) Uani 0.249(4) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 2.131(2) . ?
Fe1 N9 2.217(3) . ?
Fe1 N4 2.200(3) . ?
Fe1 N3 2.133(2) . ?
Fe1 N7 2.209(3) . ?
Fe1 N2 2.197(3) . ?
P2 F12 1.6059(18) . ?
P2 F7 1.6098(19) . ?
P2 F11 1.606(2) . ?
P2 F10 1.6110(19) . ?
P2 F8 1.596(2) . ?
P2 F9 1.6005(19) . ?
P1 F2 1.601(2) . ?
P1 F1 1.608(2) . ?
P1 F3A 1.614(3) . ?
P1 F6A 1.584(3) . ?
P1 F4A 1.608(3) . ?
P1 F5A 1.585(3) . ?
P1 F6B 1.596(10) . ?
P1 F3B 1.535(11) . ?
P1 F4B 1.596(12) . ?
P1 F5B 1.661(12) . ?
N10 H10 0.8600 . ?
N10 N9 1.349(4) . ?
N10 C22 1.346(4) . ?
N8 C15 1.346(4) . ?
N8 C19 1.342(4) . ?
N5 H5 0.8600 . ?
N5 N4 1.346(4) . ?
N5 C11 1.341(4) . ?
N9 C20 1.344(4) . ?
N4 C9 1.346(4) . ?
N3 C8 1.347(4) . ?
N3 C4 1.344(4) . ?
N13 C35 1.337(5) . ?
N13 C36 1.341(5) . ?
N7 N6 1.346(4) . ?
N7 C14 1.343(4) . ?
N2 C3 1.345(4) . ?
N2 N1 1.342(4) . ?
N6 H6 0.8600 . ?
N6 C12 1.340(4) . ?
N11 C23 1.337(5) . ?
N11 C24 1.343(5) . ?
C9 C8 1.464(4) . ?
C9 C10 1.396(4) . ?
C14 C15 1.463(4) . ?
C14 C13 1.400(4) . ?
N14 C46 1.339(5) . ?
N14 C45 1.335(5) . ?
C8 C7 1.386(4) . ?
C3 C4 1.460(4) . ?
C3 C2 1.402(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.346(4) . ?
N12 C33 1.337(5) . ?
N12 C34 1.343(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.382(5) . ?
C42 C43 1.391(5) . ?
C42 C41 1.512(4) . ?
C42 C44 1.390(5) . ?
C15 C16 1.389(4) . ?
C20 C21 1.402(4) . ?
C20 C19 1.466(4) . ?
C21 H21 0.9300 . ?
C19 C18 1.388(4) . ?
C39 C37 1.391(5) . ?
C39 C38 1.395(5) . ?
C39 C40 1.507(4) . ?
C4 C5 1.388(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.381(5) . ?
C10 H10A 0.9300 . ?
C43 H43 0.9300 . ?
C43 C45 1.391(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.386(5) . ?
C17 C18 1.393(5) . ?
C32 H32 0.9300 . ?
C32 C30 1.391(5) . ?
C32 C34 1.388(5) . ?
C16 H16 0.9300 . ?
C37 H37 0.9300 . ?
C37 C35 1.383(5) . ?
C18 H18 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.391(5) . ?
C46 H46 0.9300 . ?
C46 C44 1.390(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.530(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.389(5) . ?
C6 H6A 0.9300 . ?
C44 H44 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.380(5) . ?
C27 C26 1.393(5) . ?
C27 C25 1.391(5) . ?
C27 C28 1.508(5) . ?
C33 H33 0.9300 . ?
C33 C31 1.379(5) . ?
C26 H26 0.9300 . ?
C26 C24 1.385(5) . ?
C30 C31 1.388(5) . ?
C30 C29 1.503(4) . ?
C23 H23 0.9300 . ?
C23 C25 1.377(5) . ?
C24 H24 0.9300 . ?
C12 H12 0.9300 . ?
C35 H35 0.9300 . ?
C25 H25 0.9300 . ?
C36 H36 0.9300 . ?
C36 C38 1.382(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.381(5) . ?
C31 H31 0.9300 . ?
C45 H45 0.9300 . ?
C34 H34 0.9300 . ?
C38 H38 0.9300 . ?
C1 H1A 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.518(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 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
N8 Fe1 N9 74.04(10) . . ?
N8 Fe1 N4 101.52(10) . . ?
N8 Fe1 N3 174.50(10) . . ?
N8 Fe1 N7 73.79(10) . . ?
N8 Fe1 N2 110.44(10) . . ?
N4 Fe1 N9 95.80(10) . . ?
N4 Fe1 N7 91.85(10) . . ?
N3 Fe1 N9 102.93(9) . . ?
N3 Fe1 N4 74.04(10) . . ?
N3 Fe1 N7 109.25(9) . . ?
N3 Fe1 N2 73.97(10) . . ?
N7 Fe1 N9 147.80(10) . . ?
N2 Fe1 N9 91.62(10) . . ?
N2 Fe1 N4 148.00(9) . . ?
N2 Fe1 N7 98.26(10) . . ?
F12 P2 F7 89.87(10) . . ?
F12 P2 F10 89.83(10) . . ?
F7 P2 F10 179.41(13) . . ?
F11 P2 F12 90.03(11) . . ?
F11 P2 F7 89.78(11) . . ?
F11 P2 F10 89.71(11) . . ?
F8 P2 F12 89.95(11) . . ?
F8 P2 F7 90.32(11) . . ?
F8 P2 F11 179.90(15) . . ?
F8 P2 F10 90.19(11) . . ?
F8 P2 F9 90.06(11) . . ?
F9 P2 F12 179.77(12) . . ?
F9 P2 F7 89.90(11) . . ?
F9 P2 F11 89.96(11) . . ?
F9 P2 F10 90.40(10) . . ?
F2 P1 F1 179.48(15) . . ?
F2 P1 F3A 92.13(15) . . ?
F2 P1 F4A 93.62(17) . . ?
F2 P1 F5B 84.5(4) . . ?
F1 P1 F3A 88.32(16) . . ?
F1 P1 F4A 86.65(17) . . ?
F1 P1 F5B 95.0(4) . . ?
F6A P1 F2 90.70(15) . . ?
F6A P1 F1 89.05(15) . . ?
F6A P1 F3A 89.1(2) . . ?
F6A P1 F4A 175.4(2) . . ?
F6A P1 F5A 91.6(2) . . ?
F4A P1 F3A 89.1(2) . . ?
F5A P1 F2 92.00(16) . . ?
F5A P1 F1 87.55(16) . . ?
F5A P1 F3A 175.81(18) . . ?
F5A P1 F4A 90.0(2) . . ?
F6B P1 F2 87.8(4) . . ?
F6B P1 F1 92.2(4) . . ?
F6B P1 F5B 89.2(6) . . ?
F3B P1 F2 82.6(4) . . ?
F3B P1 F1 98.0(4) . . ?
F3B P1 F6B 91.0(6) . . ?
F3B P1 F4B 91.6(7) . . ?
F3B P1 F5B 167.0(6) . . ?
F4B P1 F2 83.6(5) . . ?
F4B P1 F1 96.4(5) . . ?
F4B P1 F6B 170.6(6) . . ?
F4B P1 F5B 86.2(7) . . ?
N9 N10 H10 124.4 . . ?
C22 N10 H10 124.4 . . ?
C22 N10 N9 111.1(3) . . ?
C15 N8 Fe1 120.4(2) . . ?
C19 N8 Fe1 120.2(2) . . ?
C19 N8 C15 119.4(3) . . ?
N4 N5 H5 124.2 . . ?
C11 N5 H5 124.2 . . ?
C11 N5 N4 111.5(3) . . ?
N10 N9 Fe1 139.5(2) . . ?
C20 N9 Fe1 114.9(2) . . ?
C20 N9 N10 105.6(3) . . ?
N5 N4 Fe1 139.2(2) . . ?
N5 N4 C9 105.3(3) . . ?
C9 N4 Fe1 115.5(2) . . ?
C8 N3 Fe1 120.1(2) . . ?
C4 N3 Fe1 120.2(2) . . ?
C4 N3 C8 119.7(3) . . ?
C35 N13 C36 117.1(3) . . ?
N6 N7 Fe1 138.7(2) . . ?
C14 N7 Fe1 115.4(2) . . ?
C14 N7 N6 105.7(2) . . ?
C3 N2 Fe1 115.4(2) . . ?
N1 N2 Fe1 138.8(2) . . ?
N1 N2 C3 105.8(3) . . ?
N7 N6 H6 124.4 . . ?
C12 N6 N7 111.2(3) . . ?
C12 N6 H6 124.4 . . ?
C23 N11 C24 116.7(3) . . ?
N4 C9 C8 117.2(3) . . ?
N4 C9 C10 111.0(3) . . ?
C10 C9 C8 131.8(3) . . ?
N7 C14 C15 117.3(3) . . ?
N7 C14 C13 110.6(3) . . ?
C13 C14 C15 132.1(3) . . ?
C45 N14 C46 116.8(3) . . ?
N3 C8 C9 113.1(3) . . ?
N3 C8 C7 122.0(3) . . ?
C7 C8 C9 124.9(3) . . ?
N2 C3 C4 117.5(3) . . ?
N2 C3 C2 110.7(3) . . ?
C2 C3 C4 131.8(3) . . ?
N2 N1 H1 124.4 . . ?
N2 N1 C1 111.3(3) . . ?
C1 N1 H1 124.4 . . ?
C33 N12 C34 117.1(3) . . ?
N10 C22 H22 125.9 . . ?
N10 C22 C21 108.1(3) . . ?
C21 C22 H22 125.9 . . ?
C43 C42 C41 120.4(3) . . ?
C44 C42 C43 117.2(3) . . ?
C44 C42 C41 122.3(3) . . ?
N8 C15 C14 113.0(3) . . ?
N8 C15 C16 121.9(3) . . ?
C16 C15 C14 125.1(3) . . ?
N9 C20 C21 110.9(3) . . ?
N9 C20 C19 117.4(3) . . ?
C21 C20 C19 131.6(3) . . ?
C22 C21 C20 104.2(3) . . ?
C22 C21 H21 127.9 . . ?
C20 C21 H21 127.9 . . ?
N8 C19 C20 113.4(3) . . ?
N8 C19 C18 122.2(3) . . ?
C18 C19 C20 124.4(3) . . ?
C37 C39 C38 116.8(3) . . ?
C37 C39 C40 121.5(3) . . ?
C38 C39 C40 121.6(3) . . ?
N3 C4 C3 113.0(3) . . ?
N3 C4 C5 121.6(3) . . ?
C5 C4 C3 125.4(3) . . ?
N5 C11 H11 126.0 . . ?
N5 C11 C10 107.9(3) . . ?
C10 C11 H11 126.0 . . ?
C9 C10 H10A 127.9 . . ?
C11 C10 C9 104.3(3) . . ?
C11 C10 H10A 127.9 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C45 119.3(3) . . ?
C45 C43 H43 120.3 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C30 C32 H32 120.1 . . ?
C34 C32 H32 120.1 . . ?
C34 C32 C30 119.8(3) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C39 C37 H37 120.2 . . ?
C35 C37 C39 119.6(3) . . ?
C35 C37 H37 120.2 . . ?
C19 C18 C17 118.2(3) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C8 C7 H7 120.9 . . ?
C8 C7 C6 118.2(3) . . ?
C6 C7 H7 120.9 . . ?
N14 C46 H46 118.2 . . ?
N14 C46 C44 123.5(3) . . ?
C44 C46 H46 118.2 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C42 C41 C40 113.8(3) . . ?
H41A C41 H41B 107.7 . . ?
C40 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
C4 C5 H5A 120.7 . . ?
C4 C5 C6 118.5(3) . . ?
C6 C5 H5A 120.7 . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6A 120.0 . . ?
C42 C44 C46 119.4(3) . . ?
C42 C44 H44 120.3 . . ?
C46 C44 H44 120.3 . . ?
C14 C13 H13 127.8 . . ?
C12 C13 C14 104.3(3) . . ?
C12 C13 H13 127.8 . . ?
C26 C27 C28 122.1(3) . . ?
C25 C27 C26 116.7(3) . . ?
C25 C27 C28 121.2(3) . . ?
N12 C33 H33 118.2 . . ?
N12 C33 C31 123.6(3) . . ?
C31 C33 H33 118.2 . . ?
C27 C26 H26 120.3 . . ?
C24 C26 C27 119.5(3) . . ?
C24 C26 H26 120.3 . . ?
C32 C30 C29 121.9(3) . . ?
C31 C30 C32 117.0(3) . . ?
C31 C30 C29 121.1(3) . . ?
N11 C23 H23 118.3 . . ?
N11 C23 C25 123.4(3) . . ?
C25 C23 H23 118.3 . . ?
N11 C24 C26 123.6(3) . . ?
N11 C24 H24 118.2 . . ?
C26 C24 H24 118.2 . . ?
N6 C12 C13 108.1(3) . . ?
N6 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
N13 C35 C37 123.5(3) . . ?
N13 C35 H35 118.2 . . ?
C37 C35 H35 118.2 . . ?
C27 C25 H25 119.9 . . ?
C23 C25 C27 120.2(3) . . ?
C23 C25 H25 119.9 . . ?
N13 C36 H36 118.5 . . ?
N13 C36 C38 123.1(3) . . ?
C38 C36 H36 118.5 . . ?
C3 C2 H2 127.9 . . ?
C1 C2 C3 104.2(3) . . ?
C1 C2 H2 127.9 . . ?
C33 C31 C30 119.7(3) . . ?
C33 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
N14 C45 C43 123.7(3) . . ?
N14 C45 H45 118.2 . . ?
C43 C45 H45 118.2 . . ?
N12 C34 C32 122.8(3) . . ?
N12 C34 H34 118.6 . . ?
C32 C34 H34 118.6 . . ?
C39 C38 H38 120.1 . . ?
C36 C38 C39 119.9(3) . . ?
C36 C38 H38 120.1 . . ?
N1 C1 C2 108.0(3) . . ?
N1 C1 H1A 126.0 . . ?
C2 C1 H1A 126.0 . . ?
C39 C40 C41 112.5(3) . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C30 C29 C28 113.9(3) . . ?
H29A C29 H29B 107.7 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C27 C28 C29 112.5(3) . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N8 C15 C14 4.9(3) . . . . ?
Fe1 N8 C15 C16 -176.3(2) . . . . ?
Fe1 N8 C19 C20 -1.7(3) . . . . ?
Fe1 N8 C19 C18 177.3(2) . . . . ?
Fe1 N9 C20 C21 179.8(2) . . . . ?
Fe1 N9 C20 C19 -0.9(3) . . . . ?
Fe1 N4 C9 C8 1.6(3) . . . . ?
Fe1 N4 C9 C10 -179.5(2) . . . . ?
Fe1 N3 C8 C9 -2.3(3) . . . . ?
Fe1 N3 C8 C7 177.7(2) . . . . ?
Fe1 N3 C4 C3 0.8(3) . . . . ?
Fe1 N3 C4 C5 -178.3(2) . . . . ?
Fe1 N7 N6 C12 174.1(2) . . . . ?
Fe1 N7 C14 C15 1.6(3) . . . . ?
Fe1 N7 C14 C13 -175.8(2) . . . . ?
Fe1 N2 C3 C4 2.2(3) . . . . ?
Fe1 N2 C3 C2 -178.7(2) . . . . ?
Fe1 N2 N1 C1 178.1(3) . . . . ?
N10 N9 C20 C21 -0.3(3) . . . . ?
N10 N9 C20 C19 179.0(3) . . . . ?
N10 C22 C21 C20 -0.2(4) . . . . ?
N8 C15 C16 C17 -0.6(5) . . . . ?
N8 C19 C18 C17 -1.3(5) . . . . ?
N5 N4 C9 C8 -178.7(3) . . . . ?
N5 N4 C9 C10 0.2(3) . . . . ?
N5 C11 C10 C9 0.0(4) . . . . ?
N9 N10 C22 C21 0.1(4) . . . . ?
N9 C20 C21 C22 0.3(4) . . . . ?
N9 C20 C19 N8 1.7(4) . . . . ?
N9 C20 C19 C18 -177.3(3) . . . . ?
N4 N5 C11 C10 0.1(4) . . . . ?
N4 C9 C8 N3 0.3(4) . . . . ?
N4 C9 C8 C7 -179.6(3) . . . . ?
N4 C9 C10 C11 -0.1(4) . . . . ?
N3 C8 C7 C6 0.6(5) . . . . ?
N3 C4 C5 C6 0.5(5) . . . . ?
N13 C36 C38 C39 -0.3(5) . . . . ?
N7 N6 C12 C13 1.2(4) . . . . ?
N7 C14 C15 N8 -4.1(4) . . . . ?
N7 C14 C15 C16 177.1(3) . . . . ?
N7 C14 C13 C12 0.0(4) . . . . ?
N2 C3 C4 N3 -2.0(4) . . . . ?
N2 C3 C4 C5 177.1(3) . . . . ?
N2 C3 C2 C1 -0.1(4) . . . . ?
N2 N1 C1 C2 1.0(4) . . . . ?
N6 N7 C14 C15 178.1(3) . . . . ?
N6 N7 C14 C13 0.7(3) . . . . ?
N11 C23 C25 C27 -1.4(6) . . . . ?
C9 C8 C7 C6 -179.4(3) . . . . ?
C14 N7 N6 C12 -1.2(3) . . . . ?
C14 C15 C16 C17 178.1(3) . . . . ?
C14 C13 C12 N6 -0.7(4) . . . . ?
N14 C46 C44 C42 0.8(5) . . . . ?
C8 N3 C4 C3 179.0(3) . . . . ?
C8 N3 C4 C5 -0.1(4) . . . . ?
C8 C9 C10 C11 178.6(3) . . . . ?
C8 C7 C6 C5 -0.2(5) . . . . ?
C3 N2 N1 C1 -1.1(4) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C3 C2 C1 N1 -0.6(4) . . . . ?
N1 N2 C3 C4 -178.4(3) . . . . ?
N1 N2 C3 C2 0.7(4) . . . . ?
N12 C33 C31 C30 -0.7(5) . . . . ?
C22 N10 N9 Fe1 180.0(2) . . . . ?
C22 N10 N9 C20 0.1(4) . . . . ?
C42 C43 C45 N14 0.3(5) . . . . ?
C42 C41 C40 C39 177.1(3) . . . . ?
C15 N8 C19 C20 -179.0(3) . . . . ?
C15 N8 C19 C18 0.0(4) . . . . ?
C15 C14 C13 C12 -177.0(3) . . . . ?
C20 C19 C18 C17 177.6(3) . . . . ?
C21 C20 C19 N8 -179.2(3) . . . . ?
C21 C20 C19 C18 1.8(5) . . . . ?
C19 N8 C15 C14 -177.9(3) . . . . ?
C19 N8 C15 C16 0.9(4) . . . . ?
C19 C20 C21 C22 -178.8(3) . . . . ?
C39 C37 C35 N13 -0.7(5) . . . . ?
C4 N3 C8 C9 179.5(3) . . . . ?
C4 N3 C8 C7 -0.5(4) . . . . ?
C4 C3 C2 C1 178.8(3) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C11 N5 N4 Fe1 179.4(3) . . . . ?
C11 N5 N4 C9 -0.2(3) . . . . ?
C10 C9 C8 N3 -178.3(3) . . . . ?
C10 C9 C8 C7 1.7(5) . . . . ?
C43 C42 C41 C40 142.3(3) . . . . ?
C43 C42 C44 C46 -1.4(5) . . . . ?
C32 C30 C31 C33 1.4(5) . . . . ?
C32 C30 C29 C28 55.6(4) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C37 C39 C38 C36 -0.4(5) . . . . ?
C37 C39 C40 C41 118.7(3) . . . . ?
C18 C17 C16 C15 -0.8(5) . . . . ?
C46 N14 C45 C43 -0.9(5) . . . . ?
C41 C42 C43 C45 179.8(3) . . . . ?
C41 C42 C44 C46 179.8(3) . . . . ?
C44 C42 C43 C45 0.9(5) . . . . ?
C44 C42 C41 C40 -38.9(4) . . . . ?
C13 C14 C15 N8 172.7(3) . . . . ?
C13 C14 C15 C16 -6.1(5) . . . . ?
C27 C26 C24 N11 -1.1(6) . . . . ?
C33 N12 C34 C32 0.1(5) . . . . ?
C26 C27 C25 C23 0.9(5) . . . . ?
C26 C27 C28 C29 64.0(5) . . . . ?
C30 C32 C34 N12 0.6(5) . . . . ?
C30 C29 C28 C27 176.1(3) . . . . ?
C23 N11 C24 C26 0.6(5) . . . . ?
C24 N11 C23 C25 0.6(5) . . . . ?
C35 N13 C36 C38 0.5(5) . . . . ?
C25 C27 C26 C24 0.3(5) . . . . ?
C25 C27 C28 C29 -114.9(4) . . . . ?
C36 N13 C35 C37 0.0(5) . . . . ?
C2 C3 C4 N3 179.2(3) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C31 C30 C29 C28 -126.0(4) . . . . ?
C45 N14 C46 C44 0.4(5) . . . . ?
C34 N12 C33 C31 -0.1(5) . . . . ?
C34 C32 C30 C31 -1.4(5) . . . . ?
C34 C32 C30 C29 177.1(3) . . . . ?
C38 C39 C37 C35 0.9(5) . . . . ?
C38 C39 C40 C41 -61.2(4) . . . . ?
C40 C39 C37 C35 -179.0(3) . . . . ?
C40 C39 C38 C36 179.5(3) . . . . ?
C29 C30 C31 C33 -177.1(3) . . . . ?
C28 C27 C26 C24 -178.8(3) . . . . ?
C28 C27 C25 C23 179.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.830
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.989(3)
2 0.011(3)

####################################################################### 
# 
# 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_ltb-19-003_a_250_red_ref
_database_code_depnum_ccdc_archive 'CCDC 2102717'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(B F4), 2(C10 H8 N2)'
_chemical_formula_sum            'C42 H34 B2 F8 Fe N14'
_chemical_formula_weight         964.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C42 H34 N14 B2 F8'
_chemical_oxdiff_usercomment     '250 K'
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'
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'

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

_cell_length_a                   10.0861(3)
_cell_length_b                   10.1542(3)
_cell_length_c                   21.8490(6)
_cell_angle_alpha                96.262(2)
_cell_angle_beta                 96.200(2)
_cell_angle_gamma                93.852(2)
_cell_volume                     2204.26(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11541
_cell_measurement_temperature    249.99(15)
_cell_measurement_theta_max      71.7960
_cell_measurement_theta_min      4.4080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.474
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 6 -6 0.0389
7 0 -3 0.1666
0 2 12 0.0796
6 0 0 0.1612
0 -6 6 0.0533
-6 -2 5 0.1771
4 -5 4 0.1323
4 4 -7 0.1286
0 -2 -12 0.0461
-1 -2 -12 0.0647
-6 -1 -5 0.1506
-6 2 8 0.2022

_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.095
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
-0.2038 6.1645 -6.4353 -0.9708 0.2323 0.0607
6.5233 -0.3077 -2.7160 -0.0754 0.0193 -0.9970
0.0816 2.3382 12.4733 0.2323 0.9709 0.0589
6.4951 -0.3389 0.2026 0.0457 0.1870 -0.9813
0.0807 -6.1556 6.4833 0.9717 -0.2325 -0.0419
-5.9916 -1.8915 4.7977 0.4130 -0.0999 0.9052
4.1281 -5.1471 3.5276 0.7353 -0.1752 -0.6547
4.1801 4.3368 -6.5435 -0.7651 0.1839 -0.6171
-0.0149 -2.3448 -12.4878 -0.2321 -0.9702 -0.0690
-1.4311 -2.1517 -11.8973 -0.2303 -0.9617 0.1486
-5.6874 -0.6131 -5.0211 -0.1301 -0.5399 0.8316
-5.5159 1.7933 7.8434 0.1101 0.4637 0.8791

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20325
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.988
_diffrn_reflns_theta_min         4.099
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.99(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_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  32.00   1.00    3.00    --  -42.16  38.00 150.00   99
  2  ω    -70.00  31.00   1.00    3.00    --  -42.16  57.00 -90.00  101
  3  ω   -116.00 -18.00   1.00    3.00    --  -42.16 -38.00 -30.00   98
  4  ω     23.00  98.00   1.00    3.00    --   42.16-125.00 -60.00   75
  5  ω     94.00 177.00   1.00   12.00    --  103.72 125.00-180.00   83
  6  ω     75.00 178.00   1.00   12.00    --  103.72  30.00 -90.00  103
  7  ω     27.00 132.00   1.00   12.00    --  103.72 -30.00  90.00  105
  8  ω     21.00 109.00   1.00   12.00    --  103.72 -94.00 -30.00   88
  9  ω     94.00 177.00   1.00   12.00    --  103.72 125.00 120.00   83
 10  ω     94.00 177.00   1.00   12.00    --  103.72 125.00 -90.00   83
 11  ω     21.00 109.00   1.00   12.00    --  103.72 -94.00-150.00   88
 12  ω     94.00 177.00   1.00   12.00    --  103.72 125.00 150.00   83
 13  ω     31.00 118.00   1.00   12.00    --  103.72-125.00 -60.00   87
 14  ω     31.00 130.00   1.00   12.00    --  103.72 -45.00-150.00   99
 15  ω     31.00 118.00   1.00   12.00    --  103.72-125.00 150.00   87
 16  ω    125.00 161.00   1.00   12.00    --  103.72  45.00 -60.00   36
 17  ω     25.00  52.00   1.00   12.00    --  103.72 -94.00  90.00   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      -0.0002359000
_diffrn_orient_matrix_UB_12      -0.1154478000
_diffrn_orient_matrix_UB_13      0.0402658000
_diffrn_orient_matrix_UB_21      0.0321778000
_diffrn_orient_matrix_UB_22      0.1001723000
_diffrn_orient_matrix_UB_23      0.0588475000
_diffrn_orient_matrix_UB_31      -0.1507363000
_diffrn_orient_matrix_UB_32      0.0090541000
_diffrn_orient_matrix_UB_33      0.0040071000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8029
_reflns_number_total             8465
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.404
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      1.077
_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)+(0.1580P)²+1.4877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2237
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N1(H1), N10(H10), C18(H18), C17(H17), C16(H16), C7(H7),
 C10(H10a), C13(H13), C5(H5a), C11(H11), C6(H6a), C12(H12), C2(H2), C29(H29),
 C36(H36), C26(H26), C31(H31), C30(H30), C35(H35), C39(H39), C21(H21), C1(H1a),
 C32(H32), C41(H41), C25(H25), C24(H24), C40(H40), C22(H22), C34(H34), C33(H33),
  C23(H23), C42(H42)
;
_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 0.23274(4) 0.17691(4) 0.75850(2) 0.03179(18) Uani 1 1 d . . . . .
F5 F 0.7022(3) 0.7655(3) 0.91167(12) 0.0684(7) Uani 1 1 d . . . . .
N3 N 0.1840(3) 0.2533(3) 0.83728(12) 0.0353(5) Uani 1 1 d . . . . .
N8 N 0.2837(3) 0.0907(3) 0.68188(12) 0.0350(5) Uani 1 1 d . . . . .
N4 N 0.3529(3) 0.0890(3) 0.81769(13) 0.0393(6) Uani 1 1 d . . . . .
N7 N 0.1022(3) 0.0171(3) 0.74271(13) 0.0383(6) Uani 1 1 d . . . . .
N2 N 0.0968(3) 0.2982(3) 0.73062(13) 0.0392(6) Uani 1 1 d . . . . .
F8 F 0.7323(4) 0.7024(4) 0.81350(13) 0.0902(10) Uani 1 1 d . . . . .
F7 F 0.7395(4) 0.5531(3) 0.8825(2) 0.0949(11) Uani 1 1 d . . . . .
N9 N 0.3813(3) 0.3032(3) 0.74363(13) 0.0404(6) Uani 1 1 d . . . . .
N5 N 0.4459(3) 0.0007(3) 0.81565(15) 0.0451(7) Uani 1 1 d . . . . .
H5 H 0.4746 -0.0332 0.7822 0.054 Uiso 1 1 calc R U . . .
N6 N 0.0043(3) -0.0396(3) 0.77102(15) 0.0475(7) Uani 1 1 d . . . . .
H6 H -0.0255 -0.0039 0.8038 0.057 Uiso 1 1 calc R U . . .
N1 N 0.0394(3) 0.3334(4) 0.67716(14) 0.0492(7) Uani 1 1 d . . . . .
H1 H 0.0576 0.3030 0.6410 0.059 Uiso 1 1 calc R U . . .
N10 N 0.4474(3) 0.4165(3) 0.77136(16) 0.0509(7) Uani 1 1 d . . . . .
H10 H 0.4289 0.4590 0.8052 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2206(3) -0.0275(3) 0.65652(15) 0.0384(7) Uani 1 1 d . . . . .
F6 F 0.9053(3) 0.7152(4) 0.8880(2) 0.1113(14) Uani 1 1 d . . . . .
N12 N 0.8668(4) 0.7326(4) 0.43741(15) 0.0561(8) Uani 1 1 d . . . . .
C4 C 0.0905(3) 0.3433(3) 0.83854(15) 0.0385(7) Uani 1 1 d . . . . .
C9 C 0.3373(3) 0.1175(3) 0.87785(15) 0.0399(7) Uani 1 1 d . . . . .
C3 C 0.0413(3) 0.3672(3) 0.77632(16) 0.0401(7) Uani 1 1 d . . . . .
C20 C 0.4413(3) 0.2700(4) 0.69232(16) 0.0422(7) Uani 1 1 d . . . . .
C8 C 0.2404(3) 0.2152(3) 0.89034(15) 0.0390(7) Uani 1 1 d . . . . .
C14 C 0.1183(3) -0.0701(3) 0.69381(16) 0.0403(7) Uani 1 1 d . . . . .
C19 C 0.3845(3) 0.1469(3) 0.65541(15) 0.0377(7) Uani 1 1 d . . . . .
N13 N 0.8648(4) 0.0847(4) 0.8655(2) 0.0690(11) Uani 1 1 d . . . . .
N11 N 0.5791(4) 0.9189(4) 0.71304(18) 0.0682(11) Uani 1 1 d . . . . .
N14 N 0.6293(4) 0.4141(4) 1.1293(2) 0.0707(11) Uani 1 1 d . . . . .
C18 C 0.4227(4) 0.0887(4) 0.60045(16) 0.0442(7) Uani 1 1 d . . . . .
H18 H 0.4909 0.1290 0.5819 0.053 Uiso 1 1 calc R U . . .
F3 F 0.7227(6) 0.2384(4) 0.5577(2) 0.1319(18) Uani 1 1 d . . . . .
C17 C 0.3562(4) -0.0319(4) 0.57364(17) 0.0479(8) Uani 1 1 d . . . . .
H17 H 0.3796 -0.0729 0.5366 0.057 Uiso 1 1 calc R U . . .
C28 C 0.7592(4) 0.8008(4) 0.54841(17) 0.0463(8) Uani 1 1 d . . . . .
C38 C 0.7123(4) 0.2729(4) 1.0252(2) 0.0503(9) Uani 1 1 d . . . . .
C16 C 0.2552(4) -0.0910(4) 0.60214(17) 0.0473(8) Uani 1 1 d . . . . .
H16 H 0.2114 -0.1722 0.5848 0.057 Uiso 1 1 calc R U . . .
F1 F 0.6998(9) 0.4549(4) 0.57569(18) 0.172(3) Uani 1 1 d . . . . .
C37 C 0.7606(4) 0.2047(4) 0.9696(2) 0.0511(9) Uani 1 1 d . . . . .
C7 C 0.2078(4) 0.2674(4) 0.94733(16) 0.0495(8) Uani 1 1 d . . . . .
H7 H 0.2478 0.2405 0.9838 0.059 Uiso 1 1 calc R U . . .
C10 C 0.4206(4) 0.0457(4) 0.91454(19) 0.0515(9) Uani 1 1 d . . . . .
H10A H 0.4290 0.0467 0.9574 0.062 Uiso 1 1 calc R U . . .
C13 C 0.0303(4) -0.1835(4) 0.6914(2) 0.0542(9) Uani 1 1 d . . . . .
H13 H 0.0216 -0.2588 0.6626 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6991(4) 0.8400(4) 0.60648(17) 0.0495(8) Uani 1 1 d . . . . .
C5 C 0.0539(4) 0.3997(4) 0.89436(17) 0.0478(8) Uani 1 1 d . . . . .
H5A H -0.0094 0.4622 0.8951 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4878(4) -0.0275(4) 0.8723(2) 0.0536(9) Uani 1 1 d . . . . .
H11 H 0.5516 -0.0864 0.8819 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1134(4) 0.3612(4) 0.94867(17) 0.0531(9) Uani 1 1 d . . . . .
H6A H 0.0903 0.3982 0.9865 0.064 Uiso 1 1 calc R U . . .
C12 C -0.0402(4) -0.1589(4) 0.7410(2) 0.0580(10) Uani 1 1 d . . . . .
H12 H -0.1077 -0.2156 0.7520 0.070 Uiso 1 1 calc R U . . .
C2 C -0.0530(4) 0.4471(5) 0.7509(2) 0.0565(10) Uani 1 1 d . . . . .
H2 H -0.1057 0.5041 0.7719 0.068 Uiso 1 1 calc R U . . .
C29 C 0.6940(4) 0.7033(4) 0.50320(18) 0.0539(9) Uani 1 1 d . . . . .
H29 H 0.6134 0.6589 0.5091 0.065 Uiso 1 1 calc R U . . .
C36 C 0.8322(4) 0.0935(4) 0.9726(2) 0.0597(10) Uani 1 1 d . . . . .
H36 H 0.8471 0.0566 1.0096 0.072 Uiso 1 1 calc R U . . .
C26 C 0.7275(5) 0.9675(5) 0.6381(2) 0.0597(10) Uani 1 1 d . . . . .
H26 H 0.7867 1.0289 0.6244 0.072 Uiso 1 1 calc R U . . .
C31 C 0.7529(5) 0.6743(4) 0.44907(19) 0.0579(10) Uani 1 1 d . . . . .
H31 H 0.7090 0.6093 0.4191 0.070 Uiso 1 1 calc R U . . .
C30 C 0.8807(4) 0.8588(4) 0.5371(2) 0.0557(9) Uani 1 1 d . . . . .
H30 H 0.9287 0.9220 0.5667 0.067 Uiso 1 1 calc R U . . .
F4 F 0.6509(6) 0.3528(5) 0.4798(2) 0.155(2) Uani 1 1 d . . . . .
C35 C 0.7394(5) 0.2519(4) 0.9122(2) 0.0619(11) Uani 1 1 d . . . . .
H35 H 0.6899 0.3249 0.9075 0.074 Uiso 1 1 calc R U . . .
C39 C 0.5968(4) 0.3387(4) 1.0209(2) 0.0600(10) Uani 1 1 d . . . . .
H39 H 0.5448 0.3373 0.9829 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5464(4) 0.3635(5) 0.6881(2) 0.0597(10) Uani 1 1 d . . . . .
H21 H 0.6038 0.3639 0.6576 0.072 Uiso 1 1 calc R U . . .
C1 C -0.0503(5) 0.4226(5) 0.6880(2) 0.0625(11) Uani 1 1 d . . . . .
H1A H -0.1019 0.4613 0.6580 0.075 Uiso 1 1 calc R U . . .
C32 C 0.9303(5) 0.8233(5) 0.4822(2) 0.0587(10) Uani 1 1 d . . . . .
H32 H 1.0120 0.8641 0.4757 0.070 Uiso 1 1 calc R U . . .
C41 C 0.5597(5) 0.4068(5) 1.0739(3) 0.0669(12) Uani 1 1 d . . . . .
H41 H 0.4813 0.4500 1.0705 0.080 Uiso 1 1 calc R U . . .
C25 C 0.6104(5) 0.7538(5) 0.6298(2) 0.0608(10) Uani 1 1 d . . . . .
H25 H 0.5897 0.6677 0.6103 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6651(5) 1.0000(5) 0.6903(2) 0.0649(11) Uani 1 1 d . . . . .
H24 H 0.6849 1.0850 0.7112 0.078 Uiso 1 1 calc R U . . .
C40 C 0.7826(4) 0.2758(5) 1.0839(2) 0.0635(11) Uani 1 1 d . . . . .
H40 H 0.8589 0.2298 1.0895 0.076 Uiso 1 1 calc R U . . .
C22 C 0.5462(5) 0.4550(5) 0.7393(2) 0.0644(11) Uani 1 1 d . . . . .
H22 H 0.6047 0.5308 0.7498 0.077 Uiso 1 1 calc R U . . .
C34 C 0.8817(5) 0.0377(5) 0.9194(3) 0.0675(12) Uani 1 1 d . . . . .
H34 H 0.9293 -0.0372 0.9221 0.081 Uiso 1 1 calc R U . . .
C33 C 0.7926(5) 0.1892(5) 0.8622(3) 0.0695(12) Uani 1 1 d . . . . .
H33 H 0.7771 0.2219 0.8241 0.083 Uiso 1 1 calc R U . . .
C23 C 0.5529(6) 0.7964(5) 0.6823(2) 0.0709(13) Uani 1 1 d . . . . .
H23 H 0.4930 0.7373 0.6971 0.085 Uiso 1 1 calc R U . . .
C42 C 0.7374(5) 0.3478(5) 1.1333(3) 0.0730(13) Uani 1 1 d . . . . .
H42 H 0.7862 0.3499 1.1721 0.088 Uiso 1 1 calc R U . . .
B2 B 0.7705(4) 0.6834(4) 0.8740(2) 0.0485(9) Uani 1 1 d . . . . .
B1 B 0.7213(5) 0.3566(5) 0.5347(2) 0.0550(10) Uani 1 1 d . . . . .
F2 F 0.8412(5) 0.3850(8) 0.5201(5) 0.221(4) 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 N3 1.936(3) . ?
Fe1 N8 1.939(3) . ?
Fe1 N4 1.999(3) . ?
Fe1 N7 1.994(3) . ?
Fe1 N2 1.995(3) . ?
Fe1 N9 1.984(3) . ?
F5 B2 1.378(5) . ?
N3 C4 1.357(4) . ?
N3 C8 1.343(4) . ?
N8 C15 1.353(4) . ?
N8 C19 1.347(4) . ?
N4 N5 1.342(4) . ?
N4 C9 1.343(4) . ?
N7 N6 1.350(4) . ?
N7 C14 1.342(4) . ?
N2 N1 1.341(4) . ?
N2 C3 1.350(4) . ?
F8 B2 1.373(5) . ?
F7 B2 1.376(5) . ?
N9 N10 1.339(4) . ?
N9 C20 1.352(4) . ?
N5 H5 0.8600 . ?
N5 C11 1.331(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.338(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.344(6) . ?
N10 H10 0.8600 . ?
N10 C22 1.340(6) . ?
C15 C14 1.453(5) . ?
C15 C16 1.379(5) . ?
F6 B2 1.369(5) . ?
N12 C31 1.319(6) . ?
N12 C32 1.344(6) . ?
C4 C3 1.448(5) . ?
C4 C5 1.387(5) . ?
C9 C8 1.464(5) . ?
C9 C10 1.394(5) . ?
C3 C2 1.399(5) . ?
C20 C19 1.457(5) . ?
C20 C21 1.392(5) . ?
C8 C7 1.381(5) . ?
C14 C13 1.399(5) . ?
C19 C18 1.384(5) . ?
N13 C34 1.317(7) . ?
N13 C33 1.332(7) . ?
N11 C24 1.328(7) . ?
N11 C23 1.344(7) . ?
N14 C41 1.324(7) . ?
N14 C42 1.320(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(6) . ?
F3 B1 1.351(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.386(6) . ?
C28 C27 1.491(5) . ?
C28 C29 1.395(6) . ?
C28 C30 1.382(6) . ?
C38 C37 1.477(5) . ?
C38 C39 1.381(6) . ?
C38 C40 1.393(7) . ?
C16 H16 0.9300 . ?
F1 B1 1.312(6) . ?
C37 C36 1.384(6) . ?
C37 C35 1.392(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.392(6) . ?
C10 H10A 0.9300 . ?
C10 C11 1.385(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.369(6) . ?
C27 C26 1.395(6) . ?
C27 C25 1.384(6) . ?
C5 H5A 0.9300 . ?
C5 C6 1.378(6) . ?
C11 H11 0.9300 . ?
C6 H6A 0.9300 . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.373(6) . ?
C29 H29 0.9300 . ?
C29 C31 1.392(6) . ?
C36 H36 0.9300 . ?
C36 C34 1.393(7) . ?
C26 H26 0.9300 . ?
C26 C24 1.381(6) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C30 C32 1.370(6) . ?
F4 B1 1.320(6) . ?
C35 H35 0.9300 . ?
C35 C33 1.381(7) . ?
C39 H39 0.9300 . ?
C39 C41 1.384(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(6) . ?
C1 H1A 0.9300 . ?
C32 H32 0.9300 . ?
C41 H41 0.9300 . ?
C25 H25 0.9300 . ?
C25 C23 1.381(6) . ?
C24 H24 0.9300 . ?
C40 H40 0.9300 . ?
C40 C42 1.374(7) . ?
C22 H22 0.9300 . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C23 H23 0.9300 . ?
C42 H42 0.9300 . ?
B1 F2 1.305(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N8 176.53(11) . . ?
N3 Fe1 N4 78.88(11) . . ?
N3 Fe1 N7 99.40(11) . . ?
N3 Fe1 N2 79.01(11) . . ?
N3 Fe1 N9 102.72(11) . . ?
N8 Fe1 N4 98.16(11) . . ?
N8 Fe1 N7 78.80(11) . . ?
N8 Fe1 N2 103.98(11) . . ?
N8 Fe1 N9 79.09(11) . . ?
N7 Fe1 N4 91.67(12) . . ?
N7 Fe1 N2 93.21(12) . . ?
N2 Fe1 N4 157.84(12) . . ?
N9 Fe1 N4 92.07(12) . . ?
N9 Fe1 N7 157.88(12) . . ?
N9 Fe1 N2 91.50(12) . . ?
C4 N3 Fe1 119.7(2) . . ?
C8 N3 Fe1 120.1(2) . . ?
C8 N3 C4 120.2(3) . . ?
C15 N8 Fe1 119.7(2) . . ?
C19 N8 Fe1 119.7(2) . . ?
C19 N8 C15 120.6(3) . . ?
N5 N4 Fe1 138.4(2) . . ?
N5 N4 C9 106.0(3) . . ?
C9 N4 Fe1 115.5(2) . . ?
N6 N7 Fe1 138.0(2) . . ?
C14 N7 Fe1 115.7(2) . . ?
C14 N7 N6 105.9(3) . . ?
N1 N2 Fe1 138.2(2) . . ?
N1 N2 C3 106.4(3) . . ?
C3 N2 Fe1 115.4(2) . . ?
N10 N9 Fe1 138.4(2) . . ?
N10 N9 C20 105.8(3) . . ?
C20 N9 Fe1 115.8(2) . . ?
N4 N5 H5 124.5 . . ?
C11 N5 N4 110.9(3) . . ?
C11 N5 H5 124.5 . . ?
N7 N6 H6 124.7 . . ?
C12 N6 N7 110.7(3) . . ?
C12 N6 H6 124.7 . . ?
N2 N1 H1 124.7 . . ?
N2 N1 C1 110.6(3) . . ?
C1 N1 H1 124.7 . . ?
N9 N10 H10 124.5 . . ?
N9 N10 C22 110.9(3) . . ?
C22 N10 H10 124.5 . . ?
N8 C15 C14 110.8(3) . . ?
N8 C15 C16 120.8(3) . . ?
C16 C15 C14 128.4(3) . . ?
C31 N12 C32 116.6(4) . . ?
N3 C4 C3 110.8(3) . . ?
N3 C4 C5 120.9(3) . . ?
C5 C4 C3 128.4(3) . . ?
N4 C9 C8 114.7(3) . . ?
N4 C9 C10 110.7(3) . . ?
C10 C9 C8 134.7(3) . . ?
N2 C3 C4 115.1(3) . . ?
N2 C3 C2 109.9(3) . . ?
C2 C3 C4 135.0(3) . . ?
N9 C20 C19 114.5(3) . . ?
N9 C20 C21 110.4(3) . . ?
C21 C20 C19 135.1(3) . . ?
N3 C8 C9 110.7(3) . . ?
N3 C8 C7 121.6(3) . . ?
C7 C8 C9 127.6(3) . . ?
N7 C14 C15 114.8(3) . . ?
N7 C14 C13 110.3(3) . . ?
C13 C14 C15 135.0(3) . . ?
N8 C19 C20 110.8(3) . . ?
N8 C19 C18 121.2(3) . . ?
C18 C19 C20 128.0(3) . . ?
C34 N13 C33 117.0(4) . . ?
C24 N11 C23 116.3(4) . . ?
C42 N14 C41 116.8(4) . . ?
C19 C18 H18 120.8 . . ?
C19 C18 C17 118.3(3) . . ?
C17 C18 H18 120.8 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C29 C28 C27 120.8(4) . . ?
C30 C28 C27 121.8(4) . . ?
C30 C28 C29 117.4(4) . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 C40 117.3(4) . . ?
C40 C38 C37 121.4(4) . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C36 C37 C38 121.6(4) . . ?
C36 C37 C35 117.0(4) . . ?
C35 C37 C38 121.4(4) . . ?
C8 C7 H7 120.9 . . ?
C8 C7 C6 118.2(3) . . ?
C6 C7 H7 120.9 . . ?
C9 C10 H10A 128.1 . . ?
C11 C10 C9 103.9(3) . . ?
C11 C10 H10A 128.1 . . ?
C14 C13 H13 127.7 . . ?
C12 C13 C14 104.7(4) . . ?
C12 C13 H13 127.7 . . ?
C26 C27 C28 120.6(4) . . ?
C25 C27 C28 121.6(4) . . ?
C25 C27 C26 117.7(4) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H5A 120.7 . . ?
N5 C11 C10 108.5(3) . . ?
N5 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6A 119.7 . . ?
N6 C12 C13 108.5(3) . . ?
N6 C12 H12 125.7 . . ?
C13 C12 H12 125.7 . . ?
C3 C2 H2 127.7 . . ?
C1 C2 C3 104.7(4) . . ?
C1 C2 H2 127.7 . . ?
C28 C29 H29 120.9 . . ?
C31 C29 C28 118.1(4) . . ?
C31 C29 H29 120.9 . . ?
C37 C36 H36 120.4 . . ?
C37 C36 C34 119.1(5) . . ?
C34 C36 H36 120.4 . . ?
C27 C26 H26 120.9 . . ?
C24 C26 C27 118.1(5) . . ?
C24 C26 H26 120.9 . . ?
N12 C31 C29 124.5(4) . . ?
N12 C31 H31 117.7 . . ?
C29 C31 H31 117.7 . . ?
C28 C30 H30 120.0 . . ?
C32 C30 C28 120.0(4) . . ?
C32 C30 H30 120.0 . . ?
C37 C35 H35 120.3 . . ?
C33 C35 C37 119.4(4) . . ?
C33 C35 H35 120.3 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C41 118.9(5) . . ?
C41 C39 H39 120.5 . . ?
C20 C21 H21 127.8 . . ?
C22 C21 C20 104.5(4) . . ?
C22 C21 H21 127.8 . . ?
N1 C1 C2 108.5(3) . . ?
N1 C1 H1A 125.8 . . ?
C2 C1 H1A 125.8 . . ?
N12 C32 C30 123.4(4) . . ?
N12 C32 H32 118.3 . . ?
C30 C32 H32 118.3 . . ?
N14 C41 C39 123.9(4) . . ?
N14 C41 H41 118.1 . . ?
C39 C41 H41 118.1 . . ?
C27 C25 H25 120.2 . . ?
C23 C25 C27 119.6(5) . . ?
C23 C25 H25 120.2 . . ?
N11 C24 C26 125.0(5) . . ?
N11 C24 H24 117.5 . . ?
C26 C24 H24 117.5 . . ?
C38 C40 H40 120.6 . . ?
C42 C40 C38 118.9(4) . . ?
C42 C40 H40 120.6 . . ?
N10 C22 C21 108.4(4) . . ?
N10 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
N13 C34 C36 123.8(4) . . ?
N13 C34 H34 118.1 . . ?
C36 C34 H34 118.1 . . ?
N13 C33 C35 123.6(5) . . ?
N13 C33 H33 118.2 . . ?
C35 C33 H33 118.2 . . ?
N11 C23 C25 123.2(5) . . ?
N11 C23 H23 118.4 . . ?
C25 C23 H23 118.4 . . ?
N14 C42 C40 124.2(5) . . ?
N14 C42 H42 117.9 . . ?
C40 C42 H42 117.9 . . ?
F8 B2 F5 108.2(4) . . ?
F8 B2 F7 109.9(4) . . ?
F7 B2 F5 109.6(4) . . ?
F6 B2 F5 109.5(4) . . ?
F6 B2 F8 109.6(4) . . ?
F6 B2 F7 110.1(4) . . ?
F1 B1 F3 113.1(4) . . ?
F1 B1 F4 115.1(5) . . ?
F4 B1 F3 114.4(5) . . ?
F2 B1 F3 107.0(5) . . ?
F2 B1 F1 105.4(7) . . ?
F2 B1 F4 100.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C4 C3 -0.1(4) . . . . ?
Fe1 N3 C4 C5 -179.9(3) . . . . ?
Fe1 N3 C8 C9 1.2(4) . . . . ?
Fe1 N3 C8 C7 -179.9(3) . . . . ?
Fe1 N8 C15 C14 0.5(4) . . . . ?
Fe1 N8 C15 C16 -179.9(3) . . . . ?
Fe1 N8 C19 C20 0.7(4) . . . . ?
Fe1 N8 C19 C18 -179.4(2) . . . . ?
Fe1 N4 N5 C11 -175.8(3) . . . . ?
Fe1 N4 C9 C8 -3.7(4) . . . . ?
Fe1 N4 C9 C10 176.8(2) . . . . ?
Fe1 N7 N6 C12 -172.3(3) . . . . ?
Fe1 N7 C14 C15 -5.8(4) . . . . ?
Fe1 N7 C14 C13 173.9(3) . . . . ?
Fe1 N2 N1 C1 179.3(3) . . . . ?
Fe1 N2 C3 C4 0.7(4) . . . . ?
Fe1 N2 C3 C2 -179.4(3) . . . . ?
Fe1 N9 N10 C22 177.5(3) . . . . ?
Fe1 N9 C20 C19 1.2(4) . . . . ?
Fe1 N9 C20 C21 -177.9(3) . . . . ?
N3 C4 C3 N2 -0.4(4) . . . . ?
N3 C4 C3 C2 179.7(4) . . . . ?
N3 C4 C5 C6 -0.8(6) . . . . ?
N3 C8 C7 C6 0.3(6) . . . . ?
N8 C15 C14 N7 3.4(4) . . . . ?
N8 C15 C14 C13 -176.1(4) . . . . ?
N8 C15 C16 C17 0.1(5) . . . . ?
N8 C19 C18 C17 -1.5(5) . . . . ?
N4 N5 C11 C10 -0.3(5) . . . . ?
N4 C9 C8 N3 1.7(4) . . . . ?
N4 C9 C8 C7 -177.2(4) . . . . ?
N4 C9 C10 C11 0.3(4) . . . . ?
N7 N6 C12 C13 0.4(5) . . . . ?
N7 C14 C13 C12 0.7(5) . . . . ?
N2 N1 C1 C2 -0.2(5) . . . . ?
N2 C3 C2 C1 -0.2(5) . . . . ?
N9 N10 C22 C21 -0.2(6) . . . . ?
N9 C20 C19 N8 -1.2(4) . . . . ?
N9 C20 C19 C18 178.9(3) . . . . ?
N9 C20 C21 C22 -0.3(5) . . . . ?
N5 N4 C9 C8 179.0(3) . . . . ?
N5 N4 C9 C10 -0.5(4) . . . . ?
N6 N7 C14 C15 179.9(3) . . . . ?
N6 N7 C14 C13 -0.4(4) . . . . ?
N1 N2 C3 C4 -179.8(3) . . . . ?
N1 N2 C3 C2 0.1(4) . . . . ?
N10 N9 C20 C19 179.3(3) . . . . ?
N10 N9 C20 C21 0.2(4) . . . . ?
C15 N8 C19 C20 -177.2(3) . . . . ?
C15 N8 C19 C18 2.7(5) . . . . ?
C15 C14 C13 C12 -179.8(4) . . . . ?
C4 N3 C8 C9 179.7(3) . . . . ?
C4 N3 C8 C7 -1.3(5) . . . . ?
C4 C3 C2 C1 179.7(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C9 N4 N5 C11 0.5(4) . . . . ?
C9 C8 C7 C6 179.1(4) . . . . ?
C9 C10 C11 N5 0.0(4) . . . . ?
C3 N2 N1 C1 0.1(4) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
C3 C2 C1 N1 0.3(5) . . . . ?
C20 N9 N10 C22 0.0(5) . . . . ?
C20 C19 C18 C17 178.4(3) . . . . ?
C20 C21 C22 N10 0.3(6) . . . . ?
C8 N3 C4 C3 -178.6(3) . . . . ?
C8 N3 C4 C5 1.6(5) . . . . ?
C8 C9 C10 C11 -179.1(4) . . . . ?
C8 C7 C6 C5 0.4(6) . . . . ?
C14 N7 N6 C12 0.0(4) . . . . ?
C14 C15 C16 C17 179.6(4) . . . . ?
C14 C13 C12 N6 -0.6(5) . . . . ?
C19 N8 C15 C14 178.5(3) . . . . ?
C19 N8 C15 C16 -1.9(5) . . . . ?
C19 C20 C21 C22 -179.2(4) . . . . ?
C19 C18 C17 C16 -0.3(6) . . . . ?
C18 C17 C16 C15 1.0(6) . . . . ?
C28 C27 C26 C24 177.6(4) . . . . ?
C28 C27 C25 C23 -177.3(4) . . . . ?
C28 C29 C31 N12 0.1(6) . . . . ?
C28 C30 C32 N12 -0.3(7) . . . . ?
C38 C37 C36 C34 -176.5(4) . . . . ?
C38 C37 C35 C33 176.5(4) . . . . ?
C38 C39 C41 N14 0.6(7) . . . . ?
C38 C40 C42 N14 0.9(8) . . . . ?
C16 C15 C14 N7 -176.1(3) . . . . ?
C16 C15 C14 C13 4.3(7) . . . . ?
C37 C38 C39 C41 -176.7(4) . . . . ?
C37 C38 C40 C42 175.9(4) . . . . ?
C37 C36 C34 N13 0.2(7) . . . . ?
C37 C35 C33 N13 -0.3(7) . . . . ?
C10 C9 C8 N3 -178.9(4) . . . . ?
C10 C9 C8 C7 2.2(7) . . . . ?
C27 C28 C29 C31 177.8(3) . . . . ?
C27 C28 C30 C32 -177.7(4) . . . . ?
C27 C26 C24 N11 -0.2(7) . . . . ?
C27 C25 C23 N11 -0.5(8) . . . . ?
C5 C4 C3 N2 179.4(3) . . . . ?
C5 C4 C3 C2 -0.5(7) . . . . ?
C29 C28 C27 C26 -152.3(4) . . . . ?
C29 C28 C27 C25 25.6(5) . . . . ?
C29 C28 C30 C32 2.3(6) . . . . ?
C36 C37 C35 C33 -1.7(6) . . . . ?
C26 C27 C25 C23 0.7(6) . . . . ?
C31 N12 C32 C30 -1.8(6) . . . . ?
C30 C28 C27 C26 27.7(5) . . . . ?
C30 C28 C27 C25 -154.5(4) . . . . ?
C30 C28 C29 C31 -2.2(5) . . . . ?
C35 C37 C36 C34 1.7(6) . . . . ?
C39 C38 C37 C36 -149.9(4) . . . . ?
C39 C38 C37 C35 32.0(6) . . . . ?
C39 C38 C40 C42 -2.8(6) . . . . ?
C21 C20 C19 N8 177.6(4) . . . . ?
C21 C20 C19 C18 -2.3(7) . . . . ?
C32 N12 C31 C29 1.8(6) . . . . ?
C41 N14 C42 C40 1.7(8) . . . . ?
C25 C27 C26 C24 -0.3(6) . . . . ?
C24 N11 C23 C25 0.0(7) . . . . ?
C40 C38 C37 C36 31.5(6) . . . . ?
C40 C38 C37 C35 -146.7(4) . . . . ?
C40 C38 C39 C41 2.0(6) . . . . ?
C34 N13 C33 C35 2.2(7) . . . . ?
C33 N13 C34 C36 -2.1(7) . . . . ?
C23 N11 C24 C26 0.4(7) . . . . ?
C42 N14 C41 C39 -2.5(7) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.882
_vrf_PLAT094_ltb-19-003_a_250_red_ref 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.59 Report
RESPONSE: This peak is a result of minor non-merohedral twinning as
evidenced by a slight splitting of the diffraction peaks. The residual Q peak is
not in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
# start Validation Reply Form
_vrf_PLAT097_ltb-19-003_a_250_red_ref 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.40 eA-3  
RESPONSE: This peak is a result of minor non-merohedral twinning as
evidenced by a slight splitting of the diffraction peaks. The residual Q peak is
not in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
_vrf_PLAT601_ltb-19-003_a_250_red_ref 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         41 Ang**3
RESPONSE: The residual Q peak  is within this accessible void but it does not
belong to any solvent. The residual density reduces significantly upon
approaching a phase transition at approx. 340 K. After the phase transition
occurs, the residual density increases signficantly. This shows that the
residual density is not unmodelled solvent but a result of twinning.
;
_vrf_PLAT971_ltb-19-003_a_250_red_ref 
;
PROBLEM: Check Calcd Resid. Dens.  2.36A   From F2              3.28 eA-3  
RESPONSE: This peak is a result of minor non-merohedral twinning as
evidenced by a slight splitting of the diffraction peaks. The residual Q peak is
not in a chemically sensible position to represent an unidentified atom in the
structure. Despite attempts to obtain a better quality crystal prior to data
collection, this was the best single crystal that was found.
;
####################################################################### 
# 
# 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_ltb-100-002y_160_redup_ref
_database_code_depnum_ccdc_archive 'CCDC 2102733'
loop_
_audit_author_name
_audit_author_address
'Lee Birchall'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H18 Fe N10, 2(F6 P), 2(C12 H10 N2)'
_chemical_formula_sum            'C46 H38 F12 Fe N14 P2'
_chemical_formula_weight         1132.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C46 H38 P2 F12 N14'
_chemical_oxdiff_usercomment     '160 K'
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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8294(6)
_cell_length_b                   22.3967(7)
_cell_length_c                   22.3209(10)
_cell_angle_alpha                79.439(3)
_cell_angle_beta                 89.335(4)
_cell_angle_gamma                89.190(4)
_cell_volume                     4829.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5812
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      71.9310
_cell_measurement_theta_min      3.9780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 3 -8 0.0710
-6 5 -1 0.0745
0 14 2 0.0787
2 10 11 0.0773
2 -4 12 0.1158
1 -13 3 0.1340
-2 9 -9 0.1399
-4 -5 9 0.1286
0 -8 10 0.1320
-2 -7 -13 0.1130
-1 -12 -10 0.1218
6 -4 1 0.1254

_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.199
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
5.0270 3.1383 -7.5963 0.9522 0.0760 0.2958
-5.9318 4.6955 -1.4092 -0.7896 -0.0635 0.6103
-0.3516 14.4821 1.8709 0.0614 -0.7603 0.6467
1.5488 10.4767 11.2465 0.0782 -0.9874 -0.1374
2.3572 -4.2216 11.8252 0.0244 -0.3253 -0.9453
1.1880 -13.1178 3.0765 -0.0393 0.4777 -0.8776
-1.9210 8.5510 -9.1206 0.0234 0.0006 0.9997
-4.0101 -4.9368 9.0435 -0.8559 -0.0673 -0.5128
-0.2082 -8.1977 10.2566 -0.3597 -0.0274 -0.9326
-2.0332 -7.0515 -12.9652 -0.0722 0.9033 0.4229
-1.2908 -11.7107 -10.1537 -0.0792 0.9968 0.0057
6.0116 -4.3806 0.9623 0.8153 0.0655 -0.5754

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35116
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.068
_diffrn_reflns_theta_min         4.016
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -18.00   1.00    3.00    --  -42.16 -38.00  90.00   98
  2  ω   -116.00 -18.00   1.00    3.00    --  -42.16 -38.00-180.00   98
  3  ω   -118.00 -10.00   1.00    3.00    --  -42.16 -77.00 -60.00  108
  4  ω      1.00  70.00   1.00    3.00    --   42.16 -99.00  60.00   69
  5  ω     65.00  94.00   1.00    3.00    --   42.16-125.00 150.00   29
  6  ω     56.00 109.00   1.00   12.00    --  103.72 -94.00 -90.00   53
  7  ω     55.00  96.00   1.00   12.00    --  103.72  15.00-180.00   41
  8  ω     28.00 130.00   1.00   12.00    --  103.72 -30.00-150.00  102
  9  ω     97.00 169.00   1.00   12.00    --  103.72 125.00   0.00   72
 10  ω     53.00  86.00   1.00   12.00    --  103.72 -94.00   0.00   33
 11  ω    132.00 157.00   1.00   12.00    --  103.72 125.00  90.00   25
 12  ω    109.00 178.00   1.00   12.00    --  103.72  15.00-180.00   69
 13  ω     57.00 114.00   1.00   12.00    --  103.72-125.00  90.00   57
 14  ω     42.00 132.00   1.00   12.00    --  103.72 -30.00 -60.00   90
 15  ω     28.00 134.00   1.00   12.00    --  103.72 -77.00  90.00  106
 16  ω     34.00 124.00   1.00   12.00    --  103.72 -30.00  90.00   90
 17  ω     94.00 128.00   1.00   12.00    --  103.72 125.00-150.00   34
 18  ω    101.00 130.00   1.00   12.00    --  103.72-141.00-108.10   29
;
_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      0.1472621238
_diffrn_orient_matrix_UB_12      0.0108380294
_diffrn_orient_matrix_UB_13      -0.0234224838
_diffrn_orient_matrix_UB_21      -0.0172269517
_diffrn_orient_matrix_UB_22      -0.0476113813
_diffrn_orient_matrix_UB_23      -0.0410734600
_diffrn_orient_matrix_UB_31      -0.0508777528
_diffrn_orient_matrix_UB_32      0.0501229416
_diffrn_orient_matrix_UB_33      -0.0519031376
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11960
_reflns_number_total             18380
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         18380
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.074
_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)+(0.0857P)²+1.9879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2099
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 P2-F12A \\sim P2-F11B
 with sigma of 0.02
 P2-F10A \\sim P2-F9B
 with sigma of 0.02
 P2-F11A \\sim P2-F10B
 with sigma of 0.02
 P2-F9A \\sim P2-F12B
 with sigma of 0.02
 P1-F6A \\sim P1-F5B
 with sigma of 0.02
 P1-F4A \\sim P1-F3B
 with sigma of 0.02
 P1-F5A \\sim P1-F4B
 with sigma of 0.02
 P1-F3A \\sim P1-F6B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C75A) = Uanis(C75B)
Uanis(C74A) = Uanis(C74B)
4. Rigid body (RIGU) restrains
 P1, F1, F2, F6A, F4A, F5A, F3A, F5B, F3B, F4B, F6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C75B)=Sof(H75B)=Sof(C74B)=Sof(H74B)=1-FVAR(1)
 Sof(C75A)=Sof(H75A)=Sof(C74A)=Sof(H74A)=FVAR(1)
 Sof(F12B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=1-FVAR(2)
 Sof(F12A)=Sof(F10A)=Sof(F11A)=Sof(F9A)=FVAR(2)
 Sof(F5B)=Sof(F3B)=Sof(F4B)=Sof(F6B)=1-FVAR(3)
 Sof(F6A)=Sof(F4A)=Sof(F5A)=Sof(F3A)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N1(H1), N16(H16a), N10(H10), N6(H6), N15(H15), N20(H20), N11(H11a),
 C18(H18), C6(H6a), C40(H40), C2(H2), C7(H7), C1(H1a), C38(H38), C39(H39),
 C5(H5a), C13(H13), C27(H27), C34(H34), C21(H21), C48(H48), C35(H35), C90(H90),
 C10(H10a), C16(H16), C17(H17), C32(H32), C12(H12), C43(H43), C23(H23),
 C29(H29), C33(H33), C51(H51), C46(H46), C22(H22), C82(H82), C87(H87), C54(H54),
  C28(H28), C47(H47), C11(H11), C81(H81), C24(H24), C67(H67), C86(H86),
 C68(H68), C69(H69), C50(H50), C65(H65), C84(H84), C55(H55), C66(H66), C89(H89),
  C79(H79), C91(H91), C92(H92), C83(H83), C44(H44), C45(H45), C58(H58),
 C80(H80), C57(H57), C70(H70), C60(H60), C56(H56), C59(H59), C53(H53), C77(H77),
  C78(H78), C63(H63), C62(H62), C71(H71), C72(H72), C75A(H75A), C74A(H74A),
 C75B(H75B), C74B(H74B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.73257(7) 0.00367(3) 0.24241(3) 0.02852(16) Uani 1 1 d . . . . .
Fe2 Fe 0.25878(7) 0.50101(3) 0.75070(3) 0.03150(17) Uani 1 1 d . . . . .
P2 P 0.77770(15) 0.71526(5) 0.88282(6) 0.0460(3) Uani 1 1 d D . . . .
P4 P 0.72815(14) 0.16417(6) 0.44586(6) 0.0459(3) Uani 1 1 d . . . . .
P3 P 0.25200(14) 0.32347(6) 0.55949(6) 0.0464(3) Uani 1 1 d . . . . .
P1 P 0.78892(14) 0.21161(6) 0.88525(6) 0.0455(3) Uani 1 1 d D U . . .
F21 F 0.8433(3) 0.11847(15) 0.43166(15) 0.0589(8) Uani 1 1 d . . . . .
F18 F 0.1387(3) 0.37044(15) 0.57366(16) 0.0619(8) Uani 1 1 d . . . . .
F15 F 0.3656(4) 0.27699(14) 0.54438(16) 0.0654(10) Uani 1 1 d . . . . .
F20 F 0.7510(4) 0.14047(16) 0.51687(14) 0.0669(10) Uani 1 1 d . . . . .
F24 F 0.6113(3) 0.20968(14) 0.46106(17) 0.0672(10) Uani 1 1 d . . . . .
F17 F 0.2323(4) 0.34876(16) 0.48816(14) 0.0666(10) Uani 1 1 d . . . . .
F19 F 0.8391(4) 0.21515(14) 0.44646(17) 0.0665(9) Uani 1 1 d . . . . .
N9 N 0.5805(4) 0.05641(15) 0.26023(15) 0.0312(7) Uani 1 1 d . . . . .
N7 N 0.8556(4) -0.06877(15) 0.25205(15) 0.0302(7) Uani 1 1 d . . . . .
N3 N 0.8004(4) 0.05414(15) 0.16833(15) 0.0319(7) Uani 1 1 d . . . . .
N8 N 0.6521(4) -0.04588(15) 0.31363(15) 0.0314(7) Uani 1 1 d . . . . .
N4 N 0.6228(4) -0.02635(15) 0.18068(16) 0.0329(8) Uani 1 1 d . . . . .
F16 F 0.1372(4) 0.27466(15) 0.55663(18) 0.0725(10) Uani 1 1 d . . . . .
F22 F 0.6149(4) 0.11411(15) 0.4457(2) 0.0753(11) Uani 1 1 d . . . . .
N13 N 0.3560(4) 0.55925(16) 0.67751(15) 0.0327(8) Uani 1 1 d . . . . .
F1 F 0.9035(4) 0.23900(15) 0.83737(17) 0.0727(10) Uani 1 1 d . U . . .
N12 N 0.4284(4) 0.44798(16) 0.72264(18) 0.0386(8) Uani 1 1 d . . . . .
N5 N 0.5285(4) -0.06859(16) 0.17837(17) 0.0375(8) Uani 1 1 d . . . . .
H5 H 0.4935 -0.0913 0.2099 0.045 Uiso 1 1 calc R U . . .
N14 N 0.1361(4) 0.58541(16) 0.73632(16) 0.0355(8) Uani 1 1 d . . . . .
F23 F 0.7065(4) 0.1894(2) 0.37510(16) 0.0805(11) Uani 1 1 d . . . . .
F2 F 0.6810(4) 0.18288(19) 0.93556(16) 0.0790(11) Uani 1 1 d . U . . .
N18 N 0.1924(4) 0.44375(15) 0.83255(15) 0.0312(7) Uani 1 1 d . . . . .
N2 N 0.8703(4) 0.05235(15) 0.27585(15) 0.0324(8) Uani 1 1 d . . . . .
N19 N 0.3793(4) 0.52569(16) 0.82451(16) 0.0354(8) Uani 1 1 d . . . . .
N1 N 0.9189(4) 0.05794(17) 0.33041(16) 0.0376(8) Uani 1 1 d . . . . .
H1 H 0.8959 0.0354 0.3644 0.045 Uiso 1 1 calc R U . . .
F7 F 0.6915(4) 0.67765(19) 0.93633(16) 0.0785(11) Uani 1 1 d . . . . .
F13 F 0.3677(4) 0.37155(16) 0.5615(2) 0.0800(11) Uani 1 1 d . . . . .
N16 N 0.0500(4) 0.43447(17) 0.67119(16) 0.0391(9) Uani 1 1 d . . . . .
H16A H 0.0643 0.4569 0.6362 0.047 Uiso 1 1 calc R U . . .
N10 N 0.5237(4) 0.11006(16) 0.23447(17) 0.0364(8) Uani 1 1 d . . . . .
H10 H 0.5580 0.1344 0.2039 0.044 Uiso 1 1 calc R U . . .
N17 N 0.1029(4) 0.44483(16) 0.72371(16) 0.0345(8) Uani 1 1 d . . . . .
F6A F 0.8631(5) 0.2399(2) 0.93800(19) 0.0600(12) Uani 0.833(8) 1 d D U P A 1
N6 N 0.9621(4) -0.08952(17) 0.22389(16) 0.0376(8) Uani 1 1 d . . . . .
H6 H 1.0043 -0.0689 0.1932 0.045 Uiso 1 1 calc R U . . .
N15 N 0.0367(4) 0.61154(16) 0.76390(17) 0.0375(8) Uani 1 1 d . . . . .
H15 H -0.0133 0.5926 0.7930 0.045 Uiso 1 1 calc R U . . .
N20 N 0.4726(4) 0.56683(17) 0.83238(18) 0.0410(9) Uani 1 1 d . . . . .
H20 H 0.5116 0.5909 0.8029 0.049 Uiso 1 1 calc R U . . .
F14 F 0.2693(4) 0.2966(2) 0.63040(16) 0.0845(13) Uani 1 1 d . . . . .
N27 N 0.6464(4) 0.19889(18) 1.15153(19) 0.0438(10) Uani 1 1 d . . . . .
N26 N 0.8634(4) 0.97244(18) 0.43439(18) 0.0439(9) Uani 1 1 d . . . . .
N21 N 0.1326(4) -0.01223(18) 1.14259(19) 0.0449(9) Uani 1 1 d . . . . .
N24 N 0.4128(4) 0.85448(18) 0.27724(18) 0.0439(10) Uani 1 1 d . . . . .
F4A F 0.7234(6) 0.1824(3) 0.8345(2) 0.0774(17) Uani 0.833(8) 1 d D U P A 1
N11 N 0.4905(4) 0.39474(16) 0.74216(18) 0.0419(9) Uani 1 1 d . . . . .
H11A H 0.4577 0.3664 0.7695 0.050 Uiso 1 1 calc R U . . .
N28 N 0.8727(5) 0.52775(18) 0.8434(2) 0.0483(10) Uani 1 1 d . . . . .
N22 N 0.3631(4) 0.30611(19) 0.8249(2) 0.0499(11) Uani 1 1 d . . . . .
N23 N 0.1195(5) 0.52143(19) 0.56878(18) 0.0480(10) Uani 1 1 d . . . . .
N25 N 0.5922(5) 0.64184(19) 0.73343(19) 0.0493(11) Uani 1 1 d . . . . .
C30 C 0.3042(5) 0.61522(18) 0.65844(18) 0.0329(9) Uani 1 1 d . . . . .
C14 C 0.8208(4) -0.11466(19) 0.29740(19) 0.0331(9) Uani 1 1 d . . . . .
F5A F 0.7066(7) 0.2733(3) 0.8686(3) 0.0820(19) Uani 0.833(8) 1 d D U P A 1
C36 C 0.0562(4) 0.40011(19) 0.76716(19) 0.0331(9) Uani 1 1 d . . . . .
C4 C 0.8930(4) 0.09650(18) 0.17195(19) 0.0304(8) Uani 1 1 d . . . . .
C20 C 0.4966(4) 0.03330(19) 0.30626(19) 0.0328(9) Uani 1 1 d . . . . .
C37 C 0.1021(4) 0.40034(18) 0.82895(19) 0.0321(9) Uani 1 1 d . . . . .
C42 C 0.3447(5) 0.49775(19) 0.88124(19) 0.0337(9) Uani 1 1 d . . . . .
C15 C 0.7048(5) -0.10199(19) 0.33423(19) 0.0341(9) Uani 1 1 d . . . . .
C9 C 0.6495(4) -0.00061(18) 0.12202(19) 0.0324(9) Uani 1 1 d . . . . .
C8 C 0.7495(4) 0.04668(18) 0.11410(18) 0.0317(9) Uani 1 1 d . . . . .
C3 C 0.9313(4) 0.09573(18) 0.23490(19) 0.0321(9) Uani 1 1 d . . . . .
F3A F 0.8815(6) 0.15153(19) 0.9056(2) 0.0808(17) Uani 0.833(8) 1 d D U P A 1
C31 C 0.1897(5) 0.6303(2) 0.69447(19) 0.0355(9) Uani 1 1 d . . . . .
C41 C 0.2447(4) 0.44956(19) 0.88659(19) 0.0333(9) Uani 1 1 d . . . . .
C19 C 0.5403(4) -0.02669(18) 0.33970(18) 0.0329(9) Uani 1 1 d . . . . .
F8 F 0.8730(6) 0.7523(2) 0.8311(2) 0.118(2) Uani 1 1 d . . . . .
C26 C 0.4665(5) 0.5402(2) 0.65086(19) 0.0352(9) Uani 1 1 d . . . . .
C18 C 0.4785(5) -0.0622(2) 0.3897(2) 0.0386(10) Uani 1 1 d . . . . .
H18 H 0.4007 -0.0486 0.4074 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8883(5) 0.1283(2) 0.0637(2) 0.0397(10) Uani 1 1 d . . . . .
H6A H 0.9186 0.1533 0.0283 0.048 Uiso 1 1 calc R U . . .
C40 C 0.2082(5) 0.4103(2) 0.9398(2) 0.0394(10) Uani 1 1 d . . . . .
H40 H 0.2457 0.4143 0.9769 0.047 Uiso 1 1 calc R U . . .
C2 C 1.0198(5) 0.1291(2) 0.2643(2) 0.0374(10) Uani 1 1 d . . . . .
H2 H 1.0743 0.1614 0.2469 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7921(5) 0.0845(2) 0.06073(19) 0.0364(10) Uani 1 1 d . . . . .
H7 H 0.7561 0.0804 0.0234 0.044 Uiso 1 1 calc R U . . .
C49 C 0.2367(5) 0.0827(2) 1.0549(2) 0.0388(10) Uani 1 1 d . . . . .
C25 C 0.5118(5) 0.4782(2) 0.6795(2) 0.0367(10) Uani 1 1 d . . . . .
C1 C 1.0076(5) 0.1032(2) 0.3250(2) 0.0417(10) Uani 1 1 d . . . . .
H1A H 1.0536 0.1152 0.3568 0.050 Uiso 1 1 calc R U . . .
C38 C 0.0608(5) 0.3596(2) 0.8812(2) 0.0375(10) Uani 1 1 d . . . . .
H38 H -0.0018 0.3295 0.8786 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1154(5) 0.3653(2) 0.9368(2) 0.0413(11) Uani 1 1 d . . . . .
H39 H 0.0896 0.3388 0.9721 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9397(5) 0.13500(19) 0.1200(2) 0.0360(9) Uani 1 1 d . . . . .
H5A H 1.0037 0.1645 0.1228 0.043 Uiso 1 1 calc R U . . .
C88 C 0.7759(5) 0.4292(2) 0.9285(2) 0.0395(10) Uani 1 1 d . . . . .
C13 C 0.9058(5) -0.1648(2) 0.2971(2) 0.0402(10) Uani 1 1 d . . . . .
H13 H 0.9029 -0.2022 0.3232 0.048 Uiso 1 1 calc R U . . .
C52 C 0.2782(5) 0.2062(2) 0.9108(2) 0.0422(11) Uani 1 1 d . . . . .
C27 C 0.5304(5) 0.5771(2) 0.6022(2) 0.0395(10) Uani 1 1 d . . . . .
H27 H 0.6073 0.5635 0.5838 0.047 Uiso 1 1 calc R U . . .
C34 C -0.0275(5) 0.3849(2) 0.6803(2) 0.0422(11) Uani 1 1 d . . . . .
H34 H -0.0737 0.3693 0.6505 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3859(5) 0.0716(2) 0.3095(2) 0.0408(10) Uani 1 1 d . . . . .
H21 H 0.3134 0.0659 0.3370 0.049 Uiso 1 1 calc R U . . .
C48 C 0.2630(5) 0.0785(2) 1.1167(2) 0.0441(11) Uani 1 1 d . . . . .
H48 H 0.3168 0.1073 1.1299 0.053 Uiso 1 1 calc R U . . .
C35 C -0.0263(5) 0.3611(2) 0.7420(2) 0.0388(10) Uani 1 1 d . . . . .
H35 H -0.0706 0.3267 0.7622 0.047 Uiso 1 1 calc R U . . .
C90 C 0.7495(6) 0.4350(2) 0.8670(2) 0.0478(12) Uani 1 1 d . . . . .
H90 H 0.6981 0.4059 0.8529 0.057 Uiso 1 1 calc R U . . .
C85 C 0.7279(5) 0.3032(2) 1.0703(2) 0.0383(10) Uani 1 1 d . . . . .
C10 C 0.5693(5) -0.0280(2) 0.0831(2) 0.0407(10) Uani 1 1 d . . . . .
H10A H 0.5668 -0.0188 0.0408 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6487(5) -0.13917(19) 0.38476(19) 0.0361(10) Uani 1 1 d . . . . .
H16 H 0.6865 -0.1773 0.3995 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5359(5) -0.1187(2) 0.4128(2) 0.0393(10) Uani 1 1 d . . . . .
H17 H 0.4981 -0.1427 0.4472 0.047 Uiso 1 1 calc R U . . .
F12A F 0.7406(13) 0.6749(5) 0.8380(4) 0.103(5) Uani 0.650(13) 1 d D . P B 1
C32 C 0.1208(5) 0.6851(2) 0.6961(2) 0.0400(10) Uani 1 1 d . . . . .
H32 H 0.1372 0.7228 0.6719 0.048 Uiso 1 1 calc R U . . .
C12 C 0.9946(5) -0.1467(2) 0.2497(2) 0.0400(10) Uani 1 1 d . . . . .
H12 H 1.0652 -0.1701 0.2376 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4175(5) 0.5220(2) 0.9245(2) 0.0420(11) Uani 1 1 d . . . . .
H43 H 0.4125 0.5107 0.9667 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6101(5) 0.3909(2) 0.7139(2) 0.0455(11) Uani 1 1 d . . . . .
H23 H 0.6707 0.3582 0.7208 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3638(5) 0.6541(2) 0.60959(19) 0.0383(10) Uani 1 1 d . . . . .
H29 H 0.3275 0.6927 0.5961 0.046 Uiso 1 1 calc R U . . .
C33 C 0.0239(5) 0.6711(2) 0.7407(2) 0.0439(11) Uani 1 1 d . . . . .
H33 H -0.0392 0.6980 0.7529 0.053 Uiso 1 1 calc R U . . .
C64 C 0.3054(6) 0.7630(2) 0.3678(2) 0.0472(12) Uani 1 1 d . . . . .
C51 C 0.2362(5) 0.1521(2) 0.9544(2) 0.0424(11) Uani 1 1 d . . . . .
H51 H 0.1726 0.1271 0.9412 0.051 Uiso 1 1 calc R U . . .
C46 C 0.2084(6) 0.0312(2) 1.1582(2) 0.0481(12) Uani 1 1 d . . . . .
H46 H 0.2257 0.0296 1.1993 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4075(5) 0.1204(2) 0.2625(2) 0.0415(10) Uani 1 1 d . . . . .
H22 H 0.3510 0.1543 0.2523 0.050 Uiso 1 1 calc R U . . .
C82 C 0.6128(5) 0.2081(2) 1.0930(2) 0.0459(12) Uani 1 1 d . . . . .
H82 H 0.5598 0.1791 1.0798 0.055 Uiso 1 1 calc R U . . .
C87 C 0.7332(5) 0.3746(2) 0.9710(2) 0.0418(10) Uani 1 1 d . . . . .
H87 H 0.6746 0.3488 0.9560 0.050 Uiso 1 1 calc R U . . .
C61 C 0.2246(6) 0.6152(2) 0.4802(2) 0.0482(12) Uani 1 1 d . . . . .
C54 C 0.3574(5) 0.2515(2) 0.9277(3) 0.0500(13) Uani 1 1 d . . . . .
H54 H 0.3821 0.2494 0.9681 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4772(5) 0.6345(2) 0.5816(2) 0.0409(11) Uani 1 1 d . . . . .
H28 H 0.5180 0.6599 0.5489 0.049 Uiso 1 1 calc R U . . .
C47 C 0.1635(5) 0.0354(2) 1.0383(2) 0.0425(11) Uani 1 1 d . . . . .
H47 H 0.1481 0.0346 0.9974 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4956(5) -0.0711(2) 0.1210(2) 0.0424(11) Uani 1 1 d . . . . .
H11 H 0.4336 -0.0974 0.1089 0.051 Uiso 1 1 calc R U . . .
C81 C 0.7221(6) 0.2414(2) 1.1698(2) 0.0496(12) Uani 1 1 d . . . . .
H81 H 0.7479 0.2355 1.2105 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6272(5) 0.4441(2) 0.6728(2) 0.0453(11) Uani 1 1 d . . . . .
H24 H 0.7003 0.4547 0.6463 0.054 Uiso 1 1 calc R U . . .
C67 C 0.3008(5) 0.8633(2) 0.3085(2) 0.0495(12) Uani 1 1 d . . . . .
H67 H 0.2578 0.9010 0.2997 0.059 Uiso 1 1 calc R U . . .
C86 C 0.7693(5) 0.3584(2) 1.0286(2) 0.0451(11) Uani 1 1 d . . . . .
H86 H 0.8267 0.3844 1.0440 0.054 Uiso 1 1 calc R U . . .
C68 C 0.4730(6) 0.7998(2) 0.2914(2) 0.0510(12) Uani 1 1 d . . . . .
H68 H 0.5518 0.7926 0.2702 0.061 Uiso 1 1 calc R U . . .
C69 C 0.5287(7) 0.6963(3) 0.7222(3) 0.0572(14) Uani 1 1 d . . . . .
H69 H 0.4510 0.7027 0.7445 0.069 Uiso 1 1 calc R U . . .
C50 C 0.2812(5) 0.1360(2) 1.0109(2) 0.0418(10) Uani 1 1 d . . . . .
H50 H 0.3464 0.1604 1.0237 0.050 Uiso 1 1 calc R U . . .
C65 C 0.2448(6) 0.8197(2) 0.3531(2) 0.0513(13) Uani 1 1 d . . . . .
H65 H 0.1659 0.8285 0.3734 0.062 Uiso 1 1 calc R U . . .
C84 C 0.6517(5) 0.2581(2) 1.0507(2) 0.0426(11) Uani 1 1 d . . . . .
H84 H 0.6278 0.2618 1.0100 0.051 Uiso 1 1 calc R U . . .
C55 C 0.2818(6) 0.2639(2) 0.8098(3) 0.0510(13) Uani 1 1 d . . . . .
H55 H 0.2528 0.2687 0.7696 0.061 Uiso 1 1 calc R U . . .
C66 C 0.4237(6) 0.7532(2) 0.3361(2) 0.0528(13) Uani 1 1 d . . . . .
H66 H 0.4693 0.7160 0.3446 0.063 Uiso 1 1 calc R U . . .
C89 C 0.8485(6) 0.4758(2) 0.9468(2) 0.0473(12) Uani 1 1 d . . . . .
H89 H 0.8665 0.4749 0.9878 0.057 Uiso 1 1 calc R U . . .
C79 C 0.7572(6) 0.9773(2) 0.4703(2) 0.0475(12) Uani 1 1 d . . . . .
H79 H 0.7081 1.0137 0.4641 0.057 Uiso 1 1 calc R U . . .
C91 C 0.8932(6) 0.5235(2) 0.9027(2) 0.0502(12) Uani 1 1 d . . . . .
H91 H 0.9406 0.5545 0.9155 0.060 Uiso 1 1 calc R U . . .
C92 C 0.7996(6) 0.4842(2) 0.8263(2) 0.0497(12) Uani 1 1 d . . . . .
H92 H 0.7814 0.4869 0.7850 0.060 Uiso 1 1 calc R U . . .
C83 C 0.7635(6) 0.2932(2) 1.1313(2) 0.0489(12) Uani 1 1 d . . . . .
H83 H 0.8155 0.3216 1.1461 0.059 Uiso 1 1 calc R U . . .
C44 C 0.4978(5) 0.5660(2) 0.8913(2) 0.0459(12) Uani 1 1 d . . . . .
H44 H 0.5584 0.5907 0.9068 0.055 Uiso 1 1 calc R U . . .
C45 C 0.1143(5) -0.0102(2) 1.0830(2) 0.0459(11) Uani 1 1 d . . . . .
H45 H 0.0657 -0.0413 1.0711 0.055 Uiso 1 1 calc R U . . .
C58 C 0.2315(6) 0.5137(2) 0.5372(2) 0.0525(13) Uani 1 1 d . . . . .
H58 H 0.2746 0.4759 0.5448 0.063 Uiso 1 1 calc R U . . .
F10A F 0.8346(11) 0.7532(4) 0.9324(3) 0.081(3) Uani 0.650(13) 1 d D . P B 1
C80 C 0.9336(6) 0.9202(2) 0.4446(3) 0.0516(13) Uani 1 1 d . . . . .
H80 H 1.0094 0.9161 0.4203 0.062 Uiso 1 1 calc R U . . .
C57 C 0.0577(6) 0.5750(3) 0.5558(3) 0.0571(14) Uani 1 1 d . . . . .
H57 H -0.0224 0.5809 0.5767 0.069 Uiso 1 1 calc R U . . .
C70 C 0.7021(6) 0.6353(3) 0.7000(3) 0.0589(15) Uani 1 1 d . . . . .
H70 H 0.7462 0.5977 0.7072 0.071 Uiso 1 1 calc R U . . .
C60 C 0.2877(6) 0.5585(2) 0.4938(2) 0.0522(13) Uani 1 1 d . . . . .
H60 H 0.3676 0.5508 0.4737 0.063 Uiso 1 1 calc R U . . .
C56 C 0.3985(5) 0.2994(2) 0.8834(3) 0.0527(14) Uani 1 1 d . . . . .
H56 H 0.4538 0.3286 0.8950 0.063 Uiso 1 1 calc R U . . .
C76 C 0.7848(7) 0.8768(3) 0.5270(2) 0.0604(17) Uani 1 1 d . . . . .
C59 C 0.1063(6) 0.6231(2) 0.5124(3) 0.0568(15) Uani 1 1 d . . . . .
H59 H 0.0597 0.6601 0.5051 0.068 Uiso 1 1 calc R U . . .
C53 C 0.2387(5) 0.2137(2) 0.8507(2) 0.0483(12) Uani 1 1 d . . . . .
H53 H 0.1834 0.1852 0.8379 0.058 Uiso 1 1 calc R U . . .
C77 C 0.7158(7) 0.9312(3) 0.5164(2) 0.0593(15) Uani 1 1 d . . . . .
H77 H 0.6405 0.9371 0.5404 0.071 Uiso 1 1 calc R U . . .
C78 C 0.8980(7) 0.8715(2) 0.4903(3) 0.0621(17) Uani 1 1 d . . . . .
H78 H 0.9495 0.8358 0.4962 0.075 Uiso 1 1 calc R U . . .
F11A F 0.9003(8) 0.6676(4) 0.9084(4) 0.085(3) Uani 0.650(13) 1 d D . P B 1
C63 C 0.2407(6) 0.7174(2) 0.4154(2) 0.0522(13) Uani 1 1 d . . . . .
H63 H 0.1604 0.7285 0.4331 0.063 Uiso 1 1 calc R U . . .
C62 C 0.2884(6) 0.6623(2) 0.4345(2) 0.0515(13) Uani 1 1 d . . . . .
H62 H 0.3704 0.6521 0.4175 0.062 Uiso 1 1 calc R U . . .
C73 C 0.6933(9) 0.7353(4) 0.6436(3) 0.083(3) Uani 1 1 d . . . . .
C71 C 0.5777(9) 0.7435(3) 0.6776(3) 0.078(2) Uani 1 1 d . . . . .
H71 H 0.5322 0.7808 0.6707 0.094 Uiso 1 1 calc R U . . .
F9A F 0.6739(11) 0.7662(5) 0.8639(5) 0.122(5) Uani 0.650(13) 1 d D . P B 1
C72 C 0.7555(7) 0.6792(3) 0.6561(3) 0.0708(19) Uani 1 1 d . . . . .
H72 H 0.8335 0.6713 0.6347 0.085 Uiso 1 1 calc R U . . .
C75A C 0.7171(8) 0.8325(3) 0.5760(3) 0.0389(15) Uani 0.640(7) 1 d . . P C 1
H75A H 0.6377 0.8441 0.5940 0.047 Uiso 0.640(7) 1 calc R U P C 1
C74A C 0.7674(8) 0.7768(3) 0.5946(3) 0.0421(15) Uani 0.640(7) 1 d . . P C 1
H74A H 0.8469 0.7641 0.5774 0.050 Uiso 0.640(7) 1 calc R U P C 1
C75B C 0.7891(16) 0.8121(6) 0.5671(6) 0.0389(15) Uani 0.360(7) 1 d . . P C 2
H75B H 0.8594 0.7842 0.5657 0.047 Uiso 0.360(7) 1 calc R U P C 2
C74B C 0.6839(16) 0.8016(6) 0.6025(6) 0.0421(15) Uani 0.360(7) 1 d . . P C 2
H74B H 0.6123 0.8289 0.6039 0.050 Uiso 0.360(7) 1 calc R U P C 2
F12B F 0.6256(13) 0.7127(8) 0.8500(5) 0.086(5) Uani 0.350(13) 1 d D . P B 2
F9B F 0.716(2) 0.7735(7) 0.9017(11) 0.111(8) Uani 0.350(13) 1 d D . P B 2
F10B F 0.9020(14) 0.7237(12) 0.9141(9) 0.141(12) Uani 0.350(13) 1 d D . P B 2
F11B F 0.806(3) 0.6581(7) 0.8548(11) 0.145(14) Uani 0.350(13) 1 d D . P B 2
F5B F 0.730(3) 0.2774(10) 0.8912(14) 0.066(5) Uani 0.167(8) 1 d D U P A 2
F3B F 0.810(3) 0.1477(7) 0.8667(12) 0.069(5) Uani 0.167(8) 1 d D U P A 2
F4B F 0.645(2) 0.2062(10) 0.8468(9) 0.064(4) Uani 0.167(8) 1 d D U P A 2
F6B F 0.914(2) 0.2213(13) 0.9231(12) 0.073(5) Uani 0.167(8) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N9 1.974(4) . ?
Fe1 N7 1.991(3) . ?
Fe1 N3 1.941(3) . ?
Fe1 N8 1.932(3) . ?
Fe1 N4 1.977(4) . ?
Fe1 N2 1.986(4) . ?
Fe2 N13 2.122(3) . ?
Fe2 N12 2.185(4) . ?
Fe2 N14 2.203(4) . ?
Fe2 N18 2.132(3) . ?
Fe2 N19 2.196(4) . ?
Fe2 N17 2.156(4) . ?
P2 F7 1.575(3) . ?
P2 F8 1.595(4) . ?
P2 F12A 1.517(6) . ?
P2 F10A 1.622(7) . ?
P2 F11A 1.635(6) . ?
P2 F9A 1.524(8) . ?
P2 F12B 1.679(11) . ?
P2 F9B 1.555(13) . ?
P2 F10B 1.446(11) . ?
P2 F11B 1.545(13) . ?
P4 F21 1.584(3) . ?
P4 F20 1.594(3) . ?
P4 F24 1.599(3) . ?
P4 F19 1.592(4) . ?
P4 F22 1.591(4) . ?
P4 F23 1.593(4) . ?
P3 F18 1.590(3) . ?
P3 F15 1.591(3) . ?
P3 F17 1.602(3) . ?
P3 F16 1.592(4) . ?
P3 F13 1.584(4) . ?
P3 F14 1.597(4) . ?
P1 F1 1.593(3) . ?
P1 F2 1.589(4) . ?
P1 F6A 1.620(4) . ?
P1 F4A 1.557(4) . ?
P1 F5A 1.578(5) . ?
P1 F3A 1.611(5) . ?
P1 F5B 1.603(18) . ?
P1 F3B 1.573(15) . ?
P1 F4B 1.681(16) . ?
P1 F6B 1.542(17) . ?
N9 N10 1.350(5) . ?
N9 C20 1.342(5) . ?
N7 N6 1.335(5) . ?
N7 C14 1.349(5) . ?
N3 C4 1.338(5) . ?
N3 C8 1.354(5) . ?
N8 C15 1.354(5) . ?
N8 C19 1.340(6) . ?
N4 N5 1.342(5) . ?
N4 C9 1.355(5) . ?
N13 C30 1.343(5) . ?
N13 C26 1.334(6) . ?
N12 N11 1.334(5) . ?
N12 C25 1.348(6) . ?
N5 H5 0.8600 . ?
N5 C11 1.335(6) . ?
N14 N15 1.334(5) . ?
N14 C31 1.350(5) . ?
N18 C37 1.340(6) . ?
N18 C41 1.345(6) . ?
N2 N1 1.341(5) . ?
N2 C3 1.348(5) . ?
N19 N20 1.344(5) . ?
N19 C42 1.348(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.334(6) . ?
N16 H16A 0.8600 . ?
N16 N17 1.347(5) . ?
N16 C34 1.338(6) . ?
N10 H10 0.8600 . ?
N10 C22 1.333(6) . ?
N17 C36 1.342(5) . ?
N6 H6 0.8600 . ?
N6 C12 1.341(6) . ?
N15 H15 0.8600 . ?
N15 C33 1.345(6) . ?
N20 H20 0.8600 . ?
N20 C44 1.338(6) . ?
N27 C82 1.328(7) . ?
N27 C81 1.340(7) . ?
N26 C79 1.324(7) . ?
N26 C80 1.334(7) . ?
N21 C46 1.332(7) . ?
N21 C45 1.336(7) . ?
N24 C67 1.328(7) . ?
N24 C68 1.338(7) . ?
N11 H11A 0.8600 . ?
N11 C23 1.336(6) . ?
N28 C91 1.327(7) . ?
N28 C92 1.334(7) . ?
N22 C55 1.339(7) . ?
N22 C56 1.337(7) . ?
N23 C58 1.326(8) . ?
N23 C57 1.322(7) . ?
N25 C69 1.346(8) . ?
N25 C70 1.327(8) . ?
C30 C31 1.447(7) . ?
C30 C29 1.394(6) . ?
C14 C15 1.453(7) . ?
C14 C13 1.390(6) . ?
C36 C37 1.457(6) . ?
C36 C35 1.396(6) . ?
C4 C3 1.456(6) . ?
C4 C5 1.389(6) . ?
C20 C19 1.473(6) . ?
C20 C21 1.386(7) . ?
C37 C38 1.402(6) . ?
C42 C41 1.458(6) . ?
C42 C43 1.399(6) . ?
C15 C16 1.387(6) . ?
C9 C8 1.440(6) . ?
C9 C10 1.405(6) . ?
C8 C7 1.393(5) . ?
C3 C2 1.399(6) . ?
C31 C32 1.398(6) . ?
C41 C40 1.388(6) . ?
C19 C18 1.385(6) . ?
C26 C25 1.482(6) . ?
C26 C27 1.389(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.389(7) . ?
C6 H6A 0.9300 . ?
C6 C7 1.383(7) . ?
C6 C5 1.394(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.380(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.376(6) . ?
C7 H7 0.9300 . ?
C49 C48 1.391(7) . ?
C49 C47 1.396(7) . ?
C49 C50 1.468(6) . ?
C25 C24 1.381(7) . ?
C1 H1A 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.385(7) . ?
C39 H39 0.9300 . ?
C5 H5A 0.9300 . ?
C88 C90 1.383(7) . ?
C88 C87 1.467(6) . ?
C88 C89 1.397(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.369(7) . ?
C52 C51 1.469(6) . ?
C52 C54 1.395(7) . ?
C52 C53 1.381(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(6) . ?
C48 H48 0.9300 . ?
C48 C46 1.384(7) . ?
C35 H35 0.9300 . ?
C90 H90 0.9300 . ?
C90 C92 1.385(7) . ?
C85 C86 1.465(6) . ?
C85 C84 1.401(7) . ?
C85 C83 1.386(7) . ?
C10 H10A 0.9300 . ?
C10 C11 1.370(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(7) . ?
C17 H17 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.368(7) . ?
C12 H12 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.374(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.377(7) . ?
C33 H33 0.9300 . ?
C64 C65 1.381(8) . ?
C64 C66 1.390(8) . ?
C64 C63 1.479(7) . ?
C51 H51 0.9300 . ?
C51 C50 1.326(7) . ?
C46 H46 0.9300 . ?
C22 H22 0.9300 . ?
C82 H82 0.9300 . ?
C82 C84 1.382(6) . ?
C87 H87 0.9300 . ?
C87 C86 1.320(7) . ?
C61 C60 1.390(8) . ?
C61 C59 1.386(9) . ?
C61 C62 1.468(7) . ?
C54 H54 0.9300 . ?
C54 C56 1.380(7) . ?
C28 H28 0.9300 . ?
C47 H47 0.9300 . ?
C47 C45 1.380(7) . ?
C11 H11 0.9300 . ?
C81 H81 0.9300 . ?
C81 C83 1.376(7) . ?
C24 H24 0.9300 . ?
C67 H67 0.9300 . ?
C67 C65 1.375(7) . ?
C86 H86 0.9300 . ?
C68 H68 0.9300 . ?
C68 C66 1.394(7) . ?
C69 H69 0.9300 . ?
C69 C71 1.400(8) . ?
C50 H50 0.9300 . ?
C65 H65 0.9300 . ?
C84 H84 0.9300 . ?
C55 H55 0.9300 . ?
C55 C53 1.380(7) . ?
C66 H66 0.9300 . ?
C89 H89 0.9300 . ?
C89 C91 1.386(7) . ?
C79 H79 0.9300 . ?
C79 C77 1.380(7) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C83 H83 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C58 H58 0.9300 . ?
C58 C60 1.377(7) . ?
C80 H80 0.9300 . ?
C80 C78 1.397(8) . ?
C57 H57 0.9300 . ?
C57 C59 1.398(7) . ?
C70 H70 0.9300 . ?
C70 C72 1.363(8) . ?
C60 H60 0.9300 . ?
C56 H56 0.9300 . ?
C76 C77 1.370(9) . ?
C76 C78 1.391(10) . ?
C76 C75A 1.492(9) . ?
C76 C75B 1.558(14) . ?
C59 H59 0.9300 . ?
C53 H53 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.311(8) . ?
C62 H62 0.9300 . ?
C73 C71 1.389(12) . ?
C73 C72 1.372(12) . ?
C73 C74A 1.490(9) . ?
C73 C74B 1.597(14) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C75A H75A 0.9300 . ?
C75A C74A 1.330(11) . ?
C74A H74A 0.9300 . ?
C75B H75B 0.9300 . ?
C75B C74B 1.29(2) . ?
C74B H74B 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
N9 Fe1 N7 158.39(14) . . ?
N9 Fe1 N4 90.91(15) . . ?
N9 Fe1 N2 93.01(15) . . ?
N3 Fe1 N9 98.65(14) . . ?
N3 Fe1 N7 102.93(14) . . ?
N3 Fe1 N4 79.43(14) . . ?
N3 Fe1 N2 78.98(14) . . ?
N8 Fe1 N9 78.72(14) . . ?
N8 Fe1 N7 79.67(14) . . ?
N8 Fe1 N3 175.88(15) . . ?
N8 Fe1 N4 97.36(14) . . ?
N8 Fe1 N2 104.23(14) . . ?
N4 Fe1 N7 91.98(15) . . ?
N4 Fe1 N2 158.40(14) . . ?
N2 Fe1 N7 92.14(15) . . ?
N13 Fe2 N12 74.36(14) . . ?
N13 Fe2 N14 74.90(14) . . ?
N13 Fe2 N18 170.16(14) . . ?
N13 Fe2 N19 97.20(14) . . ?
N13 Fe2 N17 114.71(14) . . ?
N12 Fe2 N14 149.19(13) . . ?
N12 Fe2 N19 91.42(15) . . ?
N18 Fe2 N12 101.62(13) . . ?
N18 Fe2 N14 109.07(13) . . ?
N18 Fe2 N19 73.73(13) . . ?
N18 Fe2 N17 74.29(14) . . ?
N19 Fe2 N14 94.50(14) . . ?
N17 Fe2 N12 95.01(15) . . ?
N17 Fe2 N14 95.77(14) . . ?
N17 Fe2 N19 148.01(13) . . ?
F7 P2 F8 176.5(3) . . ?
F7 P2 F10A 87.1(3) . . ?
F7 P2 F11A 84.5(3) . . ?
F7 P2 F12B 78.1(5) . . ?
F8 P2 F10A 90.8(3) . . ?
F8 P2 F11A 92.5(4) . . ?
F8 P2 F12B 105.3(5) . . ?
F12A P2 F7 93.5(4) . . ?
F12A P2 F8 88.1(4) . . ?
F12A P2 F10A 172.8(6) . . ?
F12A P2 F11A 89.3(5) . . ?
F12A P2 F9A 98.8(7) . . ?
F10A P2 F11A 83.6(4) . . ?
F9A P2 F7 97.1(4) . . ?
F9A P2 F8 85.6(4) . . ?
F9A P2 F10A 88.2(6) . . ?
F9A P2 F11A 171.6(7) . . ?
F9B P2 F7 87.3(8) . . ?
F9B P2 F8 93.6(8) . . ?
F9B P2 F12B 83.2(10) . . ?
F10B P2 F7 101.0(7) . . ?
F10B P2 F8 75.7(7) . . ?
F10B P2 F12B 173.0(13) . . ?
F10B P2 F9B 89.9(13) . . ?
F10B P2 F11B 104.3(15) . . ?
F11B P2 F7 91.5(9) . . ?
F11B P2 F8 88.4(9) . . ?
F11B P2 F12B 82.7(11) . . ?
F11B P2 F9B 165.8(14) . . ?
F21 P4 F20 89.16(18) . . ?
F21 P4 F24 179.2(2) . . ?
F21 P4 F19 90.21(19) . . ?
F21 P4 F22 90.97(19) . . ?
F21 P4 F23 91.4(2) . . ?
F20 P4 F24 90.15(18) . . ?
F19 P4 F20 89.9(2) . . ?
F19 P4 F24 90.19(19) . . ?
F19 P4 F23 88.9(2) . . ?
F22 P4 F20 90.1(2) . . ?
F22 P4 F24 88.6(2) . . ?
F22 P4 F19 178.8(2) . . ?
F22 P4 F23 91.1(2) . . ?
F23 P4 F20 178.6(3) . . ?
F23 P4 F24 89.3(2) . . ?
F18 P3 F15 179.2(2) . . ?
F18 P3 F17 89.05(18) . . ?
F18 P3 F16 89.8(2) . . ?
F18 P3 F14 91.3(2) . . ?
F15 P3 F17 90.19(18) . . ?
F15 P3 F16 90.4(2) . . ?
F15 P3 F14 89.4(2) . . ?
F16 P3 F17 89.4(2) . . ?
F16 P3 F14 89.1(2) . . ?
F13 P3 F18 91.0(2) . . ?
F13 P3 F15 88.7(2) . . ?
F13 P3 F17 90.2(2) . . ?
F13 P3 F16 179.0(2) . . ?
F13 P3 F14 91.4(3) . . ?
F14 P3 F17 178.4(3) . . ?
F1 P1 F6A 90.4(2) . . ?
F1 P1 F3A 89.8(2) . . ?
F1 P1 F5B 93.0(12) . . ?
F1 P1 F4B 108.1(7) . . ?
F2 P1 F1 176.8(3) . . ?
F2 P1 F6A 87.5(2) . . ?
F2 P1 F3A 87.8(3) . . ?
F2 P1 F5B 88.3(12) . . ?
F2 P1 F4B 74.9(7) . . ?
F4A P1 F1 88.6(2) . . ?
F4A P1 F2 93.4(2) . . ?
F4A P1 F6A 177.4(3) . . ?
F4A P1 F5A 94.5(3) . . ?
F4A P1 F3A 90.2(3) . . ?
F5A P1 F1 89.1(3) . . ?
F5A P1 F2 93.2(3) . . ?
F5A P1 F6A 87.9(3) . . ?
F5A P1 F3A 175.1(3) . . ?
F3A P1 F6A 87.4(3) . . ?
F5B P1 F4B 84.4(14) . . ?
F3B P1 F1 89.9(7) . . ?
F3B P1 F2 89.7(7) . . ?
F3B P1 F5B 163.3(16) . . ?
F3B P1 F4B 79.2(13) . . ?
F6B P1 F1 73.9(10) . . ?
F6B P1 F2 103.2(10) . . ?
F6B P1 F5B 90.6(15) . . ?
F6B P1 F3B 106.0(16) . . ?
F6B P1 F4B 174.6(14) . . ?
N10 N9 Fe1 137.4(3) . . ?
C20 N9 Fe1 116.7(3) . . ?
C20 N9 N10 105.5(4) . . ?
N6 N7 Fe1 139.3(3) . . ?
N6 N7 C14 105.6(3) . . ?
C14 N7 Fe1 115.0(3) . . ?
C4 N3 Fe1 119.6(3) . . ?
C4 N3 C8 121.5(3) . . ?
C8 N3 Fe1 118.9(3) . . ?
C15 N8 Fe1 119.0(3) . . ?
C19 N8 Fe1 120.4(3) . . ?
C19 N8 C15 120.4(4) . . ?
N5 N4 Fe1 138.6(3) . . ?
N5 N4 C9 105.9(4) . . ?
C9 N4 Fe1 115.4(3) . . ?
C30 N13 Fe2 118.9(3) . . ?
C26 N13 Fe2 120.3(3) . . ?
C26 N13 C30 120.8(4) . . ?
N11 N12 Fe2 138.1(3) . . ?
N11 N12 C25 105.2(4) . . ?
C25 N12 Fe2 115.7(3) . . ?
N4 N5 H5 124.2 . . ?
C11 N5 N4 111.6(4) . . ?
C11 N5 H5 124.2 . . ?
N15 N14 Fe2 139.2(3) . . ?
N15 N14 C31 105.6(4) . . ?
C31 N14 Fe2 113.6(3) . . ?
C37 N18 Fe2 118.9(3) . . ?
C37 N18 C41 120.6(3) . . ?
C41 N18 Fe2 120.4(3) . . ?
N1 N2 Fe1 138.2(3) . . ?
N1 N2 C3 106.0(3) . . ?
C3 N2 Fe1 115.6(3) . . ?
N20 N19 Fe2 138.9(3) . . ?
N20 N19 C42 105.1(4) . . ?
C42 N19 Fe2 115.5(3) . . ?
N2 N1 H1 124.5 . . ?
C1 N1 N2 110.9(3) . . ?
C1 N1 H1 124.5 . . ?
N17 N16 H16A 124.2 . . ?
C34 N16 H16A 124.2 . . ?
C34 N16 N17 111.6(3) . . ?
N9 N10 H10 124.4 . . ?
C22 N10 N9 111.2(4) . . ?
C22 N10 H10 124.4 . . ?
N16 N17 Fe2 137.1(3) . . ?
C36 N17 Fe2 116.3(3) . . ?
C36 N17 N16 105.5(4) . . ?
N7 N6 H6 124.4 . . ?
N7 N6 C12 111.3(4) . . ?
C12 N6 H6 124.4 . . ?
N14 N15 H15 124.1 . . ?
N14 N15 C33 111.8(4) . . ?
C33 N15 H15 124.1 . . ?
N19 N20 H20 123.9 . . ?
C44 N20 N19 112.2(4) . . ?
C44 N20 H20 123.9 . . ?
C82 N27 C81 117.0(4) . . ?
C79 N26 C80 117.3(4) . . ?
C46 N21 C45 116.8(4) . . ?
C67 N24 C68 116.6(4) . . ?
N12 N11 H11A 124.2 . . ?
N12 N11 C23 111.6(4) . . ?
C23 N11 H11A 124.2 . . ?
C91 N28 C92 117.0(4) . . ?
C56 N22 C55 117.0(4) . . ?
C57 N23 C58 117.0(4) . . ?
C70 N25 C69 116.8(5) . . ?
N13 C30 C31 114.1(4) . . ?
N13 C30 C29 120.3(4) . . ?
C29 C30 C31 125.5(4) . . ?
N7 C14 C15 115.0(4) . . ?
N7 C14 C13 110.5(4) . . ?
C13 C14 C15 134.5(4) . . ?
N17 C36 C37 116.3(4) . . ?
N17 C36 C35 110.6(4) . . ?
C35 C36 C37 133.1(4) . . ?
N3 C4 C3 111.2(3) . . ?
N3 C4 C5 121.1(4) . . ?
C5 C4 C3 127.8(4) . . ?
N9 C20 C19 113.7(4) . . ?
N9 C20 C21 111.0(4) . . ?
C21 C20 C19 135.3(4) . . ?
N18 C37 C36 113.7(3) . . ?
N18 C37 C38 120.9(4) . . ?
C38 C37 C36 125.5(4) . . ?
N19 C42 C41 117.1(4) . . ?
N19 C42 C43 110.3(4) . . ?
C43 C42 C41 132.6(4) . . ?
N8 C15 C14 111.2(4) . . ?
N8 C15 C16 120.6(4) . . ?
C16 C15 C14 128.1(4) . . ?
N4 C9 C8 115.0(4) . . ?
N4 C9 C10 109.4(4) . . ?
C10 C9 C8 135.7(4) . . ?
N3 C8 C9 111.2(3) . . ?
N3 C8 C7 119.6(4) . . ?
C7 C8 C9 129.1(4) . . ?
N2 C3 C4 114.4(4) . . ?
N2 C3 C2 110.2(4) . . ?
C2 C3 C4 135.3(4) . . ?
N14 C31 C30 117.7(4) . . ?
N14 C31 C32 110.0(4) . . ?
C32 C31 C30 132.2(4) . . ?
N18 C41 C42 112.8(3) . . ?
N18 C41 C40 121.0(4) . . ?
C40 C41 C42 126.1(4) . . ?
N8 C19 C20 110.2(4) . . ?
N8 C19 C18 121.4(4) . . ?
C18 C19 C20 128.3(4) . . ?
N13 C26 C25 113.2(4) . . ?
N13 C26 C27 121.3(4) . . ?
C27 C26 C25 125.5(4) . . ?
C19 C18 H18 120.8 . . ?
C19 C18 C17 118.3(4) . . ?
C17 C18 H18 120.8 . . ?
C7 C6 H6A 120.1 . . ?
C7 C6 C5 119.9(4) . . ?
C5 C6 H6A 120.1 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.0(4) . . ?
C39 C40 H40 120.5 . . ?
C3 C2 H2 127.9 . . ?
C1 C2 C3 104.2(4) . . ?
C1 C2 H2 127.9 . . ?
C8 C7 H7 120.3 . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.3 . . ?
C48 C49 C47 116.8(4) . . ?
C48 C49 C50 120.2(4) . . ?
C47 C49 C50 123.0(4) . . ?
N12 C25 C26 116.0(4) . . ?
N12 C25 C24 110.8(4) . . ?
C24 C25 C26 133.1(4) . . ?
N1 C1 C2 108.7(4) . . ?
N1 C1 H1A 125.7 . . ?
C2 C1 H1A 125.7 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.5(4) . . ?
C39 C38 H38 120.8 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
C90 C88 C87 120.1(5) . . ?
C90 C88 C89 117.0(4) . . ?
C89 C88 C87 122.8(4) . . ?
C14 C13 H13 127.7 . . ?
C12 C13 C14 104.6(4) . . ?
C12 C13 H13 127.7 . . ?
C54 C52 C51 122.4(5) . . ?
C53 C52 C51 120.0(5) . . ?
C53 C52 C54 117.6(4) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.6(5) . . ?
C28 C27 H27 120.7 . . ?
N16 C34 H34 126.3 . . ?
N16 C34 C35 107.5(4) . . ?
C35 C34 H34 126.3 . . ?
C20 C21 H21 127.8 . . ?
C22 C21 C20 104.4(4) . . ?
C22 C21 H21 127.8 . . ?
C49 C48 H48 120.3 . . ?
C46 C48 C49 119.4(5) . . ?
C46 C48 H48 120.3 . . ?
C36 C35 H35 127.6 . . ?
C34 C35 C36 104.7(4) . . ?
C34 C35 H35 127.6 . . ?
C88 C90 H90 120.0 . . ?
C88 C90 C92 119.9(5) . . ?
C92 C90 H90 120.0 . . ?
C84 C85 C86 121.9(4) . . ?
C83 C85 C86 121.1(5) . . ?
C83 C85 C84 117.1(4) . . ?
C9 C10 H10A 127.4 . . ?
C11 C10 C9 105.2(4) . . ?
C11 C10 H10A 127.4 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 H16 120.6 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C31 C32 H32 127.4 . . ?
C33 C32 C31 105.1(4) . . ?
C33 C32 H32 127.4 . . ?
N6 C12 C13 108.1(4) . . ?
N6 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
C42 C43 H43 127.4 . . ?
C44 C43 C42 105.2(4) . . ?
C44 C43 H43 127.4 . . ?
N11 C23 H23 126.2 . . ?
N11 C23 C24 107.7(4) . . ?
C24 C23 H23 126.2 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 119.1(4) . . ?
C28 C29 H29 120.5 . . ?
N15 C33 C32 107.4(4) . . ?
N15 C33 H33 126.3 . . ?
C32 C33 H33 126.3 . . ?
C65 C64 C66 116.9(5) . . ?
C65 C64 C63 118.3(5) . . ?
C66 C64 C63 124.8(5) . . ?
C52 C51 H51 117.2 . . ?
C50 C51 C52 125.6(5) . . ?
C50 C51 H51 117.2 . . ?
N21 C46 C48 123.7(5) . . ?
N21 C46 H46 118.1 . . ?
C48 C46 H46 118.1 . . ?
N10 C22 C21 107.9(4) . . ?
N10 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
N27 C82 H82 117.9 . . ?
N27 C82 C84 124.1(5) . . ?
C84 C82 H82 117.9 . . ?
C88 C87 H87 116.6 . . ?
C86 C87 C88 126.7(5) . . ?
C86 C87 H87 116.6 . . ?
C60 C61 C62 118.4(5) . . ?
C59 C61 C60 116.5(5) . . ?
C59 C61 C62 125.0(5) . . ?
C52 C54 H54 120.6 . . ?
C56 C54 C52 118.9(5) . . ?
C56 C54 H54 120.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C49 C47 H47 120.3 . . ?
C45 C47 C49 119.5(5) . . ?
C45 C47 H47 120.3 . . ?
N5 C11 C10 108.0(4) . . ?
N5 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
N27 C81 H81 118.5 . . ?
N27 C81 C83 123.0(5) . . ?
C83 C81 H81 118.5 . . ?
C25 C24 H24 127.7 . . ?
C23 C24 C25 104.7(4) . . ?
C23 C24 H24 127.7 . . ?
N24 C67 H67 118.1 . . ?
N24 C67 C65 123.8(5) . . ?
C65 C67 H67 118.1 . . ?
C85 C86 H86 116.9 . . ?
C87 C86 C85 126.2(5) . . ?
C87 C86 H86 116.9 . . ?
N24 C68 H68 118.3 . . ?
N24 C68 C66 123.4(5) . . ?
C66 C68 H68 118.3 . . ?
N25 C69 H69 119.4 . . ?
N25 C69 C71 121.1(7) . . ?
C71 C69 H69 119.4 . . ?
C49 C50 H50 117.2 . . ?
C51 C50 C49 125.5(5) . . ?
C51 C50 H50 117.2 . . ?
C64 C65 H65 120.0 . . ?
C67 C65 C64 120.1(5) . . ?
C67 C65 H65 120.0 . . ?
C85 C84 H84 120.7 . . ?
C82 C84 C85 118.6(5) . . ?
C82 C84 H84 120.7 . . ?
N22 C55 H55 118.3 . . ?
N22 C55 C53 123.3(5) . . ?
C53 C55 H55 118.3 . . ?
C64 C66 C68 119.1(5) . . ?
C64 C66 H66 120.4 . . ?
C68 C66 H66 120.4 . . ?
C88 C89 H89 120.6 . . ?
C91 C89 C88 118.7(5) . . ?
C91 C89 H89 120.6 . . ?
N26 C79 H79 118.3 . . ?
N26 C79 C77 123.3(5) . . ?
C77 C79 H79 118.3 . . ?
N28 C91 C89 124.1(5) . . ?
N28 C91 H91 117.9 . . ?
C89 C91 H91 117.9 . . ?
N28 C92 C90 123.1(5) . . ?
N28 C92 H92 118.4 . . ?
C90 C92 H92 118.4 . . ?
C85 C83 H83 120.0 . . ?
C81 C83 C85 120.1(5) . . ?
C81 C83 H83 120.0 . . ?
N20 C44 C43 107.2(4) . . ?
N20 C44 H44 126.4 . . ?
C43 C44 H44 126.4 . . ?
N21 C45 C47 123.6(5) . . ?
N21 C45 H45 118.2 . . ?
C47 C45 H45 118.2 . . ?
N23 C58 H58 118.1 . . ?
N23 C58 C60 123.8(5) . . ?
C60 C58 H58 118.1 . . ?
N26 C80 H80 118.7 . . ?
N26 C80 C78 122.7(6) . . ?
C78 C80 H80 118.7 . . ?
N23 C57 H57 118.3 . . ?
N23 C57 C59 123.4(6) . . ?
C59 C57 H57 118.3 . . ?
N25 C70 H70 117.4 . . ?
N25 C70 C72 125.2(7) . . ?
C72 C70 H70 117.4 . . ?
C61 C60 H60 120.1 . . ?
C58 C60 C61 119.8(6) . . ?
C58 C60 H60 120.1 . . ?
N22 C56 C54 123.6(5) . . ?
N22 C56 H56 118.2 . . ?
C54 C56 H56 118.2 . . ?
C77 C76 C78 116.9(5) . . ?
C77 C76 C75A 111.2(6) . . ?
C77 C76 C75B 144.5(8) . . ?
C78 C76 C75A 131.9(6) . . ?
C78 C76 C75B 98.7(8) . . ?
C61 C59 C57 119.4(5) . . ?
C61 C59 H59 120.3 . . ?
C57 C59 H59 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C53 C52 119.5(5) . . ?
C55 C53 H53 120.3 . . ?
C79 C77 H77 119.8 . . ?
C76 C77 C79 120.4(6) . . ?
C76 C77 H77 119.8 . . ?
C80 C78 H78 120.3 . . ?
C76 C78 C80 119.4(5) . . ?
C76 C78 H78 120.3 . . ?
C64 C63 H63 117.7 . . ?
C62 C63 C64 124.7(6) . . ?
C62 C63 H63 117.7 . . ?
C61 C62 H62 117.0 . . ?
C63 C62 C61 126.1(6) . . ?
C63 C62 H62 117.0 . . ?
C71 C73 C74A 132.1(8) . . ?
C71 C73 C74B 94.0(9) . . ?
C72 C73 C71 116.7(5) . . ?
C72 C73 C74A 111.2(8) . . ?
C72 C73 C74B 149.2(9) . . ?
C69 C71 H71 119.6 . . ?
C73 C71 C69 120.7(7) . . ?
C73 C71 H71 119.6 . . ?
C70 C72 C73 119.5(7) . . ?
C70 C72 H72 120.3 . . ?
C73 C72 H72 120.3 . . ?
C76 C75A H75A 119.1 . . ?
C74A C75A C76 121.7(8) . . ?
C74A C75A H75A 119.1 . . ?
C73 C74A H74A 120.8 . . ?
C75A C74A C73 118.4(8) . . ?
C75A C74A H74A 120.8 . . ?
C76 C75B H75B 123.8 . . ?
C74B C75B C76 112.4(13) . . ?
C74B C75B H75B 123.8 . . ?
C73 C74B H74B 124.6 . . ?
C75B C74B C73 110.8(13) . . ?
C75B C74B H74B 124.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N9 N10 C22 170.9(3) . . . . ?
Fe1 N9 C20 C19 5.1(5) . . . . ?
Fe1 N9 C20 C21 -172.9(3) . . . . ?
Fe1 N7 N6 C12 -173.5(4) . . . . ?
Fe1 N7 C14 C15 -4.0(5) . . . . ?
Fe1 N7 C14 C13 175.0(3) . . . . ?
Fe1 N3 C4 C3 1.7(5) . . . . ?
Fe1 N3 C4 C5 -177.4(3) . . . . ?
Fe1 N3 C8 C9 -0.6(5) . . . . ?
Fe1 N3 C8 C7 176.8(3) . . . . ?
Fe1 N8 C15 C14 1.3(5) . . . . ?
Fe1 N8 C15 C16 -179.2(3) . . . . ?
Fe1 N8 C19 C20 0.1(5) . . . . ?
Fe1 N8 C19 C18 178.1(3) . . . . ?
Fe1 N4 N5 C11 -175.7(4) . . . . ?
Fe1 N4 C9 C8 -2.8(5) . . . . ?
Fe1 N4 C9 C10 177.3(3) . . . . ?
Fe1 N2 N1 C1 -175.1(4) . . . . ?
Fe1 N2 C3 C4 -4.5(5) . . . . ?
Fe1 N2 C3 C2 176.5(3) . . . . ?
Fe2 N13 C30 C31 4.1(5) . . . . ?
Fe2 N13 C30 C29 -178.6(3) . . . . ?
Fe2 N13 C26 C25 -2.5(5) . . . . ?
Fe2 N13 C26 C27 178.8(3) . . . . ?
Fe2 N12 N11 C23 -166.0(4) . . . . ?
Fe2 N12 C25 C26 -8.4(5) . . . . ?
Fe2 N12 C25 C24 169.6(3) . . . . ?
Fe2 N14 N15 C33 164.5(4) . . . . ?
Fe2 N14 C31 C30 9.6(5) . . . . ?
Fe2 N14 C31 C32 -169.1(3) . . . . ?
Fe2 N18 C37 C36 -2.4(5) . . . . ?
Fe2 N18 C37 C38 176.7(3) . . . . ?
Fe2 N18 C41 C42 0.7(5) . . . . ?
Fe2 N18 C41 C40 -176.3(3) . . . . ?
Fe2 N19 N20 C44 170.7(4) . . . . ?
Fe2 N19 C42 C41 7.4(5) . . . . ?
Fe2 N19 C42 C43 -173.3(3) . . . . ?
Fe2 N17 C36 C37 8.5(5) . . . . ?
Fe2 N17 C36 C35 -170.0(3) . . . . ?
N9 N10 C22 C21 0.5(6) . . . . ?
N9 C20 C19 N8 -3.3(5) . . . . ?
N9 C20 C19 C18 178.8(4) . . . . ?
N9 C20 C21 C22 -0.4(5) . . . . ?
N7 N6 C12 C13 0.1(6) . . . . ?
N7 C14 C15 N8 1.9(5) . . . . ?
N7 C14 C15 C16 -177.7(4) . . . . ?
N7 C14 C13 C12 0.6(5) . . . . ?
N3 C4 C3 N2 1.8(5) . . . . ?
N3 C4 C3 C2 -179.4(5) . . . . ?
N3 C4 C5 C6 -0.4(7) . . . . ?
N3 C8 C7 C6 1.5(7) . . . . ?
N8 C15 C16 C17 1.7(7) . . . . ?
N8 C19 C18 C17 0.3(7) . . . . ?
N4 N5 C11 C10 -1.0(6) . . . . ?
N4 C9 C8 N3 2.2(5) . . . . ?
N4 C9 C8 C7 -175.0(4) . . . . ?
N4 C9 C10 C11 -0.6(5) . . . . ?
N13 C30 C31 N14 -9.2(6) . . . . ?
N13 C30 C31 C32 169.1(5) . . . . ?
N13 C30 C29 C28 -0.6(7) . . . . ?
N13 C26 C25 N12 7.2(6) . . . . ?
N13 C26 C25 C24 -170.2(5) . . . . ?
N13 C26 C27 C28 0.1(7) . . . . ?
N12 N11 C23 C24 -0.9(6) . . . . ?
N12 C25 C24 C23 0.4(6) . . . . ?
N5 N4 C9 C8 179.9(4) . . . . ?
N5 N4 C9 C10 0.0(5) . . . . ?
N14 N15 C33 C32 -0.6(6) . . . . ?
N14 C31 C32 C33 0.2(6) . . . . ?
N18 C37 C38 C39 0.1(7) . . . . ?
N18 C41 C40 C39 -0.8(7) . . . . ?
N2 N1 C1 C2 -0.2(6) . . . . ?
N2 C3 C2 C1 -0.1(5) . . . . ?
N19 N20 C44 C43 0.2(6) . . . . ?
N19 C42 C41 N18 -5.4(6) . . . . ?
N19 C42 C41 C40 171.4(4) . . . . ?
N19 C42 C43 C44 0.1(6) . . . . ?
N1 N2 C3 C4 179.1(3) . . . . ?
N1 N2 C3 C2 0.0(5) . . . . ?
N16 N17 C36 C37 178.7(4) . . . . ?
N16 N17 C36 C35 0.2(5) . . . . ?
N16 C34 C35 C36 0.1(5) . . . . ?
N10 N9 C20 C19 178.8(4) . . . . ?
N10 N9 C20 C21 0.7(5) . . . . ?
N17 N16 C34 C35 0.1(6) . . . . ?
N17 C36 C37 N18 -4.0(6) . . . . ?
N17 C36 C37 C38 176.9(4) . . . . ?
N17 C36 C35 C34 -0.2(5) . . . . ?
N6 N7 C14 C15 -179.6(4) . . . . ?
N6 N7 C14 C13 -0.6(5) . . . . ?
N15 N14 C31 C30 178.2(4) . . . . ?
N15 N14 C31 C32 -0.6(5) . . . . ?
N20 N19 C42 C41 -179.2(4) . . . . ?
N20 N19 C42 C43 0.0(5) . . . . ?
N27 C82 C84 C85 -2.0(8) . . . . ?
N27 C81 C83 C85 -0.5(9) . . . . ?
N26 C79 C77 C76 -0.2(9) . . . . ?
N26 C80 C78 C76 0.1(9) . . . . ?
N24 C67 C65 C64 0.2(9) . . . . ?
N24 C68 C66 C64 0.5(9) . . . . ?
N11 N12 C25 C26 -178.9(4) . . . . ?
N11 N12 C25 C24 -1.0(5) . . . . ?
N11 C23 C24 C25 0.3(6) . . . . ?
N22 C55 C53 C52 1.1(8) . . . . ?
N23 C58 C60 C61 -1.4(9) . . . . ?
N23 C57 C59 C61 0.6(9) . . . . ?
N25 C69 C71 C73 0.1(9) . . . . ?
N25 C70 C72 C73 -0.5(9) . . . . ?
C30 N13 C26 C25 177.8(4) . . . . ?
C30 N13 C26 C27 -0.8(7) . . . . ?
C30 C31 C32 C33 -178.3(5) . . . . ?
C30 C29 C28 C27 -0.2(7) . . . . ?
C14 N7 N6 C12 0.3(5) . . . . ?
C14 C15 C16 C17 -178.8(4) . . . . ?
C14 C13 C12 N6 -0.4(5) . . . . ?
C36 C37 C38 C39 179.1(4) . . . . ?
C4 N3 C8 C9 -178.7(4) . . . . ?
C4 N3 C8 C7 -1.2(6) . . . . ?
C4 C3 C2 C1 -178.9(5) . . . . ?
C20 N9 N10 C22 -0.7(5) . . . . ?
C20 C19 C18 C17 177.9(4) . . . . ?
C20 C21 C22 N10 0.0(5) . . . . ?
C37 N18 C41 C42 177.9(4) . . . . ?
C37 N18 C41 C40 0.9(6) . . . . ?
C37 C36 C35 C34 -178.3(5) . . . . ?
C37 C38 C39 C40 0.0(7) . . . . ?
C42 N19 N20 C44 -0.1(5) . . . . ?
C42 C41 C40 C39 -177.4(4) . . . . ?
C42 C43 C44 N20 -0.2(6) . . . . ?
C15 N8 C19 C20 -175.3(4) . . . . ?
C15 N8 C19 C18 2.7(7) . . . . ?
C15 C14 C13 C12 179.3(5) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C9 N4 N5 C11 0.6(5) . . . . ?
C9 C8 C7 C6 178.5(4) . . . . ?
C9 C10 C11 N5 0.9(5) . . . . ?
C8 N3 C4 C3 179.8(4) . . . . ?
C8 N3 C4 C5 0.7(6) . . . . ?
C8 C9 C10 C11 179.5(5) . . . . ?
C3 N2 N1 C1 0.1(5) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C3 C2 C1 N1 0.2(5) . . . . ?
C31 N14 N15 C33 0.7(5) . . . . ?
C31 C30 C29 C28 176.4(4) . . . . ?
C31 C32 C33 N15 0.2(6) . . . . ?
C41 N18 C37 C36 -179.7(4) . . . . ?
C41 N18 C37 C38 -0.6(6) . . . . ?
C41 C42 C43 C44 179.2(5) . . . . ?
C41 C40 C39 C38 0.3(7) . . . . ?
C19 N8 C15 C14 176.7(4) . . . . ?
C19 N8 C15 C16 -3.7(6) . . . . ?
C19 C20 C21 C22 -177.9(5) . . . . ?
C19 C18 C17 C16 -2.2(7) . . . . ?
C26 N13 C30 C31 -176.3(4) . . . . ?
C26 N13 C30 C29 1.1(6) . . . . ?
C26 C25 C24 C23 177.9(5) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C7 C6 C5 C4 0.7(7) . . . . ?
C49 C48 C46 N21 1.2(8) . . . . ?
C49 C47 C45 N21 -0.1(8) . . . . ?
C25 N12 N11 C23 1.2(6) . . . . ?
C25 C26 C27 C28 -178.4(4) . . . . ?
C5 C4 C3 N2 -179.1(4) . . . . ?
C5 C4 C3 C2 -0.4(8) . . . . ?
C5 C6 C7 C8 -1.2(7) . . . . ?
C88 C90 C92 N28 -0.7(9) . . . . ?
C88 C87 C86 C85 -178.9(5) . . . . ?
C88 C89 C91 N28 -0.7(9) . . . . ?
C13 C14 C15 N8 -176.8(5) . . . . ?
C13 C14 C15 C16 3.6(9) . . . . ?
C52 C51 C50 C49 178.5(5) . . . . ?
C52 C54 C56 N22 2.1(8) . . . . ?
C27 C26 C25 N12 -174.2(4) . . . . ?
C27 C26 C25 C24 8.4(9) . . . . ?
C34 N16 N17 Fe2 166.9(4) . . . . ?
C34 N16 N17 C36 -0.2(5) . . . . ?
C21 C20 C19 N8 174.1(5) . . . . ?
C21 C20 C19 C18 -3.7(9) . . . . ?
C48 C49 C47 C45 4.0(7) . . . . ?
C48 C49 C50 C51 -163.3(5) . . . . ?
C35 C36 C37 N18 174.0(5) . . . . ?
C35 C36 C37 C38 -5.1(8) . . . . ?
C90 C88 C87 C86 168.6(5) . . . . ?
C90 C88 C89 C91 -2.1(8) . . . . ?
C10 C9 C8 N3 -177.9(5) . . . . ?
C10 C9 C8 C7 4.9(9) . . . . ?
C43 C42 C41 N18 175.6(5) . . . . ?
C43 C42 C41 C40 -7.7(8) . . . . ?
C29 C30 C31 N14 173.6(4) . . . . ?
C29 C30 C31 C32 -8.0(8) . . . . ?
C64 C63 C62 C61 -177.9(5) . . . . ?
C51 C52 C54 C56 176.8(5) . . . . ?
C51 C52 C53 C55 -178.3(5) . . . . ?
C46 N21 C45 C47 -3.3(8) . . . . ?
C82 N27 C81 C83 0.9(8) . . . . ?
C87 C88 C90 C92 -174.7(5) . . . . ?
C87 C88 C89 C91 175.3(5) . . . . ?
C54 C52 C51 C50 -9.4(8) . . . . ?
C54 C52 C53 C55 2.1(8) . . . . ?
C47 C49 C48 C46 -4.5(7) . . . . ?
C47 C49 C50 C51 14.4(8) . . . . ?
C81 N27 C82 C84 0.4(8) . . . . ?
C67 N24 C68 C66 0.3(8) . . . . ?
C86 C85 C84 C82 -178.1(5) . . . . ?
C86 C85 C83 C81 179.3(5) . . . . ?
C68 N24 C67 C65 -0.6(8) . . . . ?
C69 N25 C70 C72 0.6(8) . . . . ?
C50 C49 C48 C46 173.4(5) . . . . ?
C50 C49 C47 C45 -173.8(5) . . . . ?
C65 C64 C66 C68 -0.9(8) . . . . ?
C65 C64 C63 C62 -178.8(5) . . . . ?
C84 C85 C86 C87 5.7(8) . . . . ?
C84 C85 C83 C81 -1.2(8) . . . . ?
C55 N22 C56 C54 1.0(8) . . . . ?
C66 C64 C65 C67 0.6(8) . . . . ?
C66 C64 C63 C62 1.4(9) . . . . ?
C89 C88 C90 C92 2.8(8) . . . . ?
C89 C88 C87 C86 -8.8(8) . . . . ?
C79 N26 C80 C78 1.0(8) . . . . ?
C91 N28 C92 C90 -2.0(8) . . . . ?
C92 N28 C91 C89 2.7(8) . . . . ?
C83 C85 C86 C87 -174.8(5) . . . . ?
C83 C85 C84 C82 2.3(7) . . . . ?
C45 N21 C46 C48 2.7(8) . . . . ?
C58 N23 C57 C59 -1.6(9) . . . . ?
C80 N26 C79 C77 -1.0(8) . . . . ?
C57 N23 C58 C60 2.0(8) . . . . ?
C70 N25 C69 C71 -0.4(8) . . . . ?
C60 C61 C59 C57 0.1(8) . . . . ?
C60 C61 C62 C63 178.2(5) . . . . ?
C56 N22 C55 C53 -2.7(8) . . . . ?
C76 C75A C74A C73 -179.8(6) . . . . ?
C76 C75B C74B C73 -179.0(8) . . . . ?
C59 C61 C60 C58 0.2(8) . . . . ?
C59 C61 C62 C63 -3.2(9) . . . . ?
C53 C52 C51 C50 171.0(5) . . . . ?
C53 C52 C54 C56 -3.6(8) . . . . ?
C77 C76 C78 C80 -1.2(8) . . . . ?
C77 C76 C75A C74A -179.1(7) . . . . ?
C77 C76 C75B C74B 6.6(19) . . . . ?
C78 C76 C77 C79 1.3(8) . . . . ?
C78 C76 C75A C74A 3.9(12) . . . . ?
C78 C76 C75B C74B -173.2(11) . . . . ?
C63 C64 C65 C67 -179.2(5) . . . . ?
C63 C64 C66 C68 178.9(5) . . . . ?
C62 C61 C60 C58 178.9(5) . . . . ?
C62 C61 C59 C57 -178.5(5) . . . . ?
C71 C73 C72 C70 0.2(9) . . . . ?
C71 C73 C74A C75A -2.5(12) . . . . ?
C71 C73 C74B C75B 174.1(11) . . . . ?
C72 C73 C71 C69 0.0(9) . . . . ?
C72 C73 C74A C75A 178.0(7) . . . . ?
C72 C73 C74B C75B -11(2) . . . . ?
C75A C76 C77 C79 -176.2(5) . . . . ?
C75A C76 C78 C80 175.7(6) . . . . ?
C75A C76 C75B C74B 2.8(9) . . . . ?
C74A C73 C71 C69 -179.4(6) . . . . ?
C74A C73 C72 C70 179.7(6) . . . . ?
C74A C73 C74B C75B -1.8(9) . . . . ?
C75B C76 C77 C79 -178.5(10) . . . . ?
C75B C76 C78 C80 178.6(7) . . . . ?
C75B C76 C75A C74A -1.5(10) . . . . ?
C74B C73 C71 C69 177.1(7) . . . . ?
C74B C73 C72 C70 -174.2(12) . . . . ?
C74B C73 C74A C75A 3.1(9) . . . . ?

