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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2024798'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Munoz'
;Universitat Politecnica de Valencia
Spain
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals suffer a first order crystallographic transition with breaking symmetry
;
_vrf_PLAT088_shelx               
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.03 Note
RESPONSE: The crystals suffer a first order crystallographic transition with breaking symmetry
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference F15A     --B3       .       0.28 Ang.
RESPONSE: The crystals suffer a first order crystallographic transition with breaking symmetry
;
# Added during the CSD deposition process: Sunday 20 June 2021 10:45 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H48 B4 F22 Fe2 N14'
_chemical_formula_weight         1393.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   19.50(2)
_cell_length_b                   19.61(3)
_cell_length_c                   14.569(18)
_cell_angle_alpha                90
_cell_angle_beta                 84.95(4)
_cell_angle_gamma                90
_cell_volume                     5550(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    1249
_cell_measurement_theta_min      4.581
_cell_measurement_theta_max      15.103

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.648
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_absorpt_special_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX3 v2018.7-2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33055
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.326
_diffrn_reflns_theta_max         18.573
_diffrn_reflns_theta_full        18.573
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4167
_reflns_number_gt                3146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0871P)²+47.2666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4167
_refine_ls_number_parameters     829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_restrained_S_all      0.771
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 -0.35240(6) 0.62535(6) 0.26055(7) 0.0347(4) Uani 1 1 d . . . . .
Fe2 Fe -0.17225(6) 0.45381(6) 0.75456(8) 0.0361(4) Uani 1 1 d . . . . .
F1 F -0.4910(2) 0.7139(3) 0.3274(4) 0.0611(15) Uani 1 1 d . . . . .
F2 F -0.4913(2) 0.5515(3) 0.3568(3) 0.0562(14) Uani 1 1 d . . . . .
F3 F -0.4807(3) 0.5886(3) 0.1367(3) 0.0625(15) Uani 1 1 d . . . . .
F4 F -0.0335(2) 0.3815(2) 0.6539(4) 0.0594(14) Uani 1 1 d . . . . .
F5 F -0.0724(2) 0.5651(3) 0.6411(3) 0.0555(14) Uani 1 1 d . . . . .
F6 F -0.0286(3) 0.4881(3) 0.8495(4) 0.0729(16) Uani 1 1 d . . . . .
N1 N -0.4125(4) 0.6961(3) 0.2068(5) 0.0349(17) Uani 1 1 d . . . . .
N2 N -0.3015(3) 0.6365(3) 0.1395(5) 0.0340(17) Uani 1 1 d . . . . .
N3 N -0.4041(4) 0.6209(4) 0.3866(4) 0.0369(18) Uani 1 1 d . . . . .
N4 N -0.3057(3) 0.6984(3) 0.3207(5) 0.0323(17) Uani 1 1 d . . . . .
N5 N -0.3961(4) 0.5412(4) 0.2084(5) 0.0367(18) Uani 1 1 d . . . . .
N6 N -0.2904(3) 0.5552(4) 0.3034(4) 0.0329(17) Uani 1 1 d . . . . .
N7 N -0.1739(3) 0.6476(4) 0.2366(5) 0.0389(18) Uani 1 1 d . . . . .
N8 N -0.1015(4) 0.3848(3) 0.7881(5) 0.0335(17) Uani 1 1 d . . . . .
N9 N -0.2111(4) 0.4308(4) 0.8794(5) 0.0405(18) Uani 1 1 d . . . . .
N10 N -0.1341(4) 0.4705(4) 0.6228(4) 0.0362(17) Uani 1 1 d . . . . .
N11 N -0.2185(3) 0.3793(3) 0.6956(5) 0.0347(17) Uani 1 1 d . . . . .
N12 N -0.1272(4) 0.5346(4) 0.8133(4) 0.0369(18) Uani 1 1 d . . . . .
N13 N -0.2408(3) 0.5229(4) 0.7348(4) 0.0343(17) Uani 1 1 d . . . . .
N14 N -0.3462(3) 0.4230(4) 0.8006(5) 0.0446(19) Uani 1 1 d . . . . .
C1 C -0.4693(5) 0.7279(5) 0.2392(7) 0.044(2) Uani 1 1 d . . . . .
C2 C -0.5081(5) 0.7726(5) 0.1921(7) 0.047(2) Uani 1 1 d . . . . .
H2 H -0.548811 0.793074 0.220391 0.057 Uiso 1 1 calc R U . . .
C3 C -0.4853(5) 0.7859(4) 0.1037(7) 0.048(2) Uani 1 1 d . . . . .
H3 H -0.510725 0.815516 0.067849 0.058 Uiso 1 1 calc R U . . .
C4 C -0.4251(5) 0.7567(5) 0.0653(6) 0.040(2) Uani 1 1 d . . . . .
H4 H -0.408222 0.766823 0.003617 0.049 Uiso 1 1 calc R U . . .
C5 C -0.3899(5) 0.7126(4) 0.1180(6) 0.036(2) Uani 1 1 d . . . . .
C6 C -0.3287(5) 0.6769(5) 0.0836(6) 0.039(2) Uani 1 1 d . . . . .
H6 H -0.309099 0.682955 0.022112 0.047 Uiso 1 1 calc R U . . .
C7 C -0.2368(4) 0.6015(4) 0.1062(5) 0.040(2) Uani 1 1 d . . . . .
H7A H -0.232939 0.599796 0.038055 0.047 Uiso 1 1 calc R U . . .
H7B H -0.237941 0.554011 0.129427 0.047 Uiso 1 1 calc R U . . .
C8 C -0.1738(4) 0.6380(4) 0.1384(6) 0.042(2) Uani 1 1 d . . . . .
H8A H -0.132218 0.611720 0.116596 0.051 Uiso 1 1 calc R U . . .
H8B H -0.170105 0.683315 0.108373 0.051 Uiso 1 1 calc R U . . .
C9 C -0.1823(4) 0.7144(4) 0.2766(6) 0.041(2) Uani 1 1 d . . . . .
H9A H -0.149329 0.745640 0.242528 0.050 Uiso 1 1 calc R U . . .
H9B H -0.169818 0.712171 0.340975 0.050 Uiso 1 1 calc R U . . .
C10 C -0.2547(4) 0.7455(4) 0.2774(6) 0.040(2) Uani 1 1 d . . . . .
H10A H -0.256365 0.789104 0.311734 0.048 Uiso 1 1 calc R U . . .
H10B H -0.265249 0.755069 0.213408 0.048 Uiso 1 1 calc R U . . .
C11 C -0.4594(6) 0.5873(5) 0.4180(7) 0.043(2) Uani 1 1 d . . . . .
C12 C -0.4881(5) 0.5858(5) 0.5093(7) 0.047(2) Uani 1 1 d . . . . .
H12 H -0.529120 0.561181 0.526988 0.057 Uiso 1 1 calc R U . . .
C13 C -0.4543(5) 0.6211(5) 0.5714(6) 0.048(3) Uani 1 1 d . . . . .
H13 H -0.470688 0.620650 0.634708 0.057 Uiso 1 1 calc R U . . .
C14 C -0.3958(5) 0.6580(4) 0.5423(7) 0.044(2) Uani 1 1 d . . . . .
H14 H -0.371251 0.682079 0.585516 0.052 Uiso 1 1 calc R U . . .
C15 C -0.3740(4) 0.6592(4) 0.4507(7) 0.034(2) Uani 1 1 d . . . . .
C16 C -0.3211(4) 0.7037(4) 0.4077(7) 0.037(2) Uani 1 1 d . . . . .
H16 H -0.298496 0.736020 0.443127 0.044 Uiso 1 1 calc R U . . .
C17 C -0.1667(4) 0.5888(4) 0.2948(6) 0.044(2) Uani 1 1 d . . . . .
H17A H -0.129603 0.598556 0.335179 0.053 Uiso 1 1 calc R U . . .
H17B H -0.151212 0.549981 0.254853 0.053 Uiso 1 1 calc R U . . .
C18 C -0.2305(4) 0.5662(4) 0.3560(6) 0.042(2) Uani 1 1 d . . . . .
H18A H -0.219979 0.523338 0.387831 0.050 Uiso 1 1 calc R U . . .
H18B H -0.241970 0.601357 0.403627 0.050 Uiso 1 1 calc R U . . .
C19 C -0.4473(6) 0.5317(5) 0.1569(6) 0.041(2) Uani 1 1 d . . . . .
C20 C -0.4708(5) 0.4712(7) 0.1260(6) 0.050(3) Uani 1 1 d . . . . .
H20 H -0.508718 0.469870 0.089363 0.060 Uiso 1 1 calc R U . . .
C21 C -0.4384(6) 0.4124(6) 0.1491(7) 0.062(3) Uani 1 1 d . . . . .
H21 H -0.453161 0.369120 0.129283 0.074 Uiso 1 1 calc R U . . .
C22 C -0.3828(5) 0.4187(5) 0.2030(7) 0.055(3) Uani 1 1 d . . . . .
H22 H -0.358962 0.379228 0.220691 0.066 Uiso 1 1 calc R U . . .
C23 C -0.3628(5) 0.4823(5) 0.2303(6) 0.042(2) Uani 1 1 d . . . . .
C24 C -0.3064(5) 0.4938(5) 0.2849(6) 0.041(2) Uani 1 1 d . . . . .
H24 H -0.281336 0.456587 0.306932 0.049 Uiso 1 1 calc R U . . .
C25 C -0.0446(5) 0.3600(5) 0.7417(7) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.0029(5) 0.3173(5) 0.7753(7) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.041955 0.301924 0.737405 0.060 Uiso 1 1 calc R U . . .
C27 C -0.0083(5) 0.2977(5) 0.8655(8) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.023426 0.268579 0.892351 0.063 Uiso 1 1 calc R U . . .
C28 C -0.0671(5) 0.3212(5) 0.9173(6) 0.044(2) Uani 1 1 d . . . . .
H28 H -0.075986 0.308155 0.980011 0.053 Uiso 1 1 calc R U . . .
C29 C -0.1118(5) 0.3634(4) 0.8772(7) 0.039(2) Uani 1 1 d . . . . .
C30 C -0.1746(5) 0.3906(5) 0.9242(6) 0.040(2) Uani 1 1 d . . . . .
H30 H -0.188239 0.378953 0.986442 0.048 Uiso 1 1 calc R U . . .
C31 C -0.2747(4) 0.4585(4) 0.9277(6) 0.046(2) Uani 1 1 d . . . . .
H31A H -0.277683 0.507914 0.914876 0.056 Uiso 1 1 calc R U . . .
H31B H -0.273138 0.452606 0.994993 0.056 Uiso 1 1 calc R U . . .
C32 C -0.3388(4) 0.4228(5) 0.8973(6) 0.049(2) Uani 1 1 d . . . . .
H32A H -0.338180 0.374781 0.918320 0.059 Uiso 1 1 calc R U . . .
H32B H -0.379935 0.444695 0.929208 0.059 Uiso 1 1 calc R U . . .
C33 C -0.3388(4) 0.3588(4) 0.7513(6) 0.050(2) Uani 1 1 d . . . . .
H33A H -0.354875 0.365246 0.689294 0.059 Uiso 1 1 calc R U . . .
H33B H -0.369512 0.324829 0.784097 0.059 Uiso 1 1 calc R U . . .
C34 C -0.2669(4) 0.3298(4) 0.7401(6) 0.042(2) Uani 1 1 d . . . . .
H34A H -0.252194 0.317565 0.801357 0.051 Uiso 1 1 calc R U . . .
H34B H -0.266560 0.287782 0.702427 0.051 Uiso 1 1 calc R U . . .
C35 C -0.0951(5) 0.5201(5) 0.5840(7) 0.039(2) Uani 1 1 d . . . . .
C36 C -0.0755(4) 0.5241(5) 0.4908(7) 0.046(2) Uani 1 1 d . . . . .
H36 H -0.048160 0.561142 0.466561 0.055 Uiso 1 1 calc R U . . .
C37 C -0.0961(5) 0.4738(6) 0.4335(6) 0.045(2) Uani 1 1 d . . . . .
H37 H -0.081160 0.474370 0.369684 0.055 Uiso 1 1 calc R U . . .
C38 C -0.1384(5) 0.4228(5) 0.4695(7) 0.044(2) Uani 1 1 d . . . . .
H38 H -0.154914 0.388601 0.430901 0.052 Uiso 1 1 calc R U . . .
C39 C -0.1563(4) 0.4224(5) 0.5633(7) 0.037(2) Uani 1 1 d . . . . .
C40 C -0.2018(4) 0.3729(4) 0.6079(7) 0.041(2) Uani 1 1 d . . . . .
H40 H -0.219360 0.336354 0.574070 0.049 Uiso 1 1 calc R U . . .
C41 C -0.3612(4) 0.4841(5) 0.7535(6) 0.045(2) Uani 1 1 d . . . . .
H41A H -0.374526 0.519563 0.800044 0.054 Uiso 1 1 calc R U . . .
H41B H -0.401592 0.475633 0.718428 0.054 Uiso 1 1 calc R U . . .
C42 C -0.3029(4) 0.5128(4) 0.6866(6) 0.047(2) Uani 1 1 d . . . . .
H42A H -0.292929 0.480743 0.634656 0.056 Uiso 1 1 calc R U . . .
H42B H -0.317373 0.556828 0.661225 0.056 Uiso 1 1 calc R U . . .
C43 C -0.0709(6) 0.5425(5) 0.8553(6) 0.043(2) Uani 1 1 d . . . . .
C44 C -0.0508(5) 0.5985(6) 0.9011(6) 0.051(3) Uani 1 1 d . . . . .
H44 H -0.008796 0.598811 0.929554 0.061 Uiso 1 1 calc R U . . .
C45 C -0.0931(6) 0.6543(5) 0.9047(6) 0.049(2) Uani 1 1 d . . . . .
H45 H -0.081230 0.694525 0.935856 0.058 Uiso 1 1 calc R U . . .
C46 C -0.1534(5) 0.6507(5) 0.8619(6) 0.044(2) Uani 1 1 d . . . . .
H46 H -0.184272 0.688240 0.864404 0.053 Uiso 1 1 calc R U . . .
C47 C -0.1684(5) 0.5920(5) 0.8157(5) 0.036(2) Uani 1 1 d . . . . .
C48 C -0.2296(5) 0.5831(5) 0.7657(6) 0.038(2) Uani 1 1 d . . . . .
H48 H -0.259701 0.620047 0.756394 0.045 Uiso 1 1 calc R U . . .
B1 B -0.1455(8) 0.4083(7) 0.1632(9) 0.064(4) Uani 1 1 d . . . . .
B2 B -0.1832(6) 0.6979(7) 0.5623(8) 0.053(3) Uani 1 1 d . . . . .
B3 B -0.1646(7) 0.8363(8) 1.0398(9) 0.055(4) Uani 1 1 d . . . . .
B4 B -0.1110(7) 0.1765(7) 0.6541(8) 0.055(3) Uani 1 1 d . . . . .
F7 F -0.2150(3) 0.4108(3) 0.1456(4) 0.0765(17) Uani 1 1 d . . . . .
F8 F -0.1144(3) 0.4601(3) 0.1088(5) 0.110(2) Uani 1 1 d . . . . .
F9 F -0.1406(4) 0.4171(4) 0.2522(5) 0.133(3) Uani 1 1 d . . . . .
F10 F -0.1179(3) 0.3463(3) 0.1321(3) 0.0610(14) Uani 1 1 d . . . . .
F11 F -0.1290(3) 0.6813(3) 0.4996(4) 0.0903(19) Uani 1 1 d . . . . .
F12 F -0.2119(3) 0.7586(3) 0.5399(4) 0.091(2) Uani 1 1 d . . . . .
F13 F -0.2315(3) 0.6464(3) 0.5608(4) 0.0838(18) Uani 1 1 d . . . . .
F14 F -0.1605(2) 0.7021(2) 0.6498(3) 0.0587(14) Uani 1 1 d . . . . .
F15A F -0.1751(15) 0.7873(9) 0.9782(15) 0.105(9) Uani 0.5 1 d . . P . .
F15B F -0.1241(14) 0.8063(13) 0.9736(19) 0.163(12) Uani 0.5 1 d . . P . .
F16 F -0.1616(3) 0.9011(3) 1.0068(5) 0.103(2) Uani 1 1 d . . . . .
F17A F -0.2242(10) 0.8056(13) 1.0586(16) 0.101(8) Uani 0.5 1 d . . P . .
F17B F -0.2214(12) 0.8446(9) 1.1033(14) 0.102(7) Uani 0.5 1 d . . P . .
F18 F -0.1182(4) 0.8246(4) 1.1022(5) 0.123(3) Uani 1 1 d . . . . .
F19 F -0.1057(3) 0.1222(3) 0.5958(4) 0.0851(18) Uani 1 1 d . . . . .
F20 F -0.1684(3) 0.2132(3) 0.6365(3) 0.0821(18) Uani 1 1 d . . . . .
F21 F -0.1150(3) 0.1551(3) 0.7437(4) 0.0793(17) Uani 1 1 d . . . . .
F22 F -0.0530(3) 0.2167(4) 0.6372(4) 0.104(2) 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 N1 2.019(7) . ?
Fe1 N2 1.958(7) . ?
Fe1 N3 2.017(7) . ?
Fe1 N4 1.948(7) . ?
Fe1 N5 2.035(7) . ?
Fe1 N6 1.969(7) . ?
Fe2 N8 2.024(7) . ?
Fe2 N9 1.961(7) . ?
Fe2 N10 2.023(7) . ?
Fe2 N11 1.956(7) . ?
Fe2 N12 2.036(7) . ?
Fe2 N13 1.941(7) . ?
F1 C1 1.345(10) . ?
F2 C11 1.332(10) . ?
F3 C19 1.340(10) . ?
F4 C25 1.346(9) . ?
F5 C35 1.316(10) . ?
F6 C43 1.348(10) . ?
N1 C1 1.321(10) . ?
N1 C5 1.368(10) . ?
N2 C6 1.284(9) . ?
N2 C7 1.480(10) . ?
N3 C11 1.311(11) . ?
N3 C15 1.372(10) . ?
N4 C16 1.280(10) . ?
N4 C10 1.459(10) . ?
N5 C19 1.313(11) . ?
N5 C23 1.377(10) . ?
N6 C24 1.278(10) . ?
N6 C18 1.469(10) . ?
N7 C17 1.445(10) . ?
N7 C9 1.438(10) . ?
N7 C8 1.443(10) . ?
N8 C25 1.337(10) . ?
N8 C29 1.363(10) . ?
N9 C30 1.278(10) . ?
N9 C31 1.476(10) . ?
N10 C35 1.330(10) . ?
N10 C39 1.377(10) . ?
N11 C40 1.297(10) . ?
N11 C34 1.464(10) . ?
N12 C43 1.313(11) . ?
N12 C47 1.382(10) . ?
N13 C48 1.290(10) . ?
N13 C42 1.466(10) . ?
N14 C41 1.425(10) . ?
N14 C32 1.428(10) . ?
N14 C33 1.450(10) . ?
C1 C2 1.380(12) . ?
C2 C3 1.350(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.435(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.530(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.535(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.397(12) . ?
C12 C13 1.356(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.451(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.531(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.362(12) . ?
C20 C21 1.371(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.431(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.371(11) . ?
C26 C27 1.369(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.451(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.531(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.509(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.380(11) . ?
C36 C37 1.375(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.433(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.537(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.359(12) . ?
C44 C45 1.369(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.461(12) . ?
C48 H48 0.9500 . ?
B1 F9 1.319(13) . ?
B1 F8 1.393(13) . ?
B1 F7 1.403(14) . ?
B1 F10 1.390(14) . ?
B2 F12 1.368(13) . ?
B2 F11 1.375(12) . ?
B2 F13 1.381(12) . ?
B2 F14 1.388(12) . ?
B3 F17A 1.317(19) . ?
B3 F15A 1.34(2) . ?
B3 F15B 1.33(3) . ?
B3 F18 1.358(12) . ?
B3 F16 1.358(14) . ?
B3 F17B 1.39(3) . ?
B4 F19 1.359(13) . ?
B4 F21 1.367(12) . ?
B4 F20 1.374(13) . ?
B4 F22 1.383(13) . ?
F15A F15B 1.06(3) . ?
F15A F17A 1.49(3) . ?
F17A F17B 1.01(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
N2 Fe1 N1 80.8(3) . . ?
N1 Fe1 N3 97.0(3) . . ?
N4 Fe1 N1 88.8(3) . . ?
N1 Fe1 N5 97.8(3) . . ?
N6 Fe1 N1 175.6(3) . . ?
N2 Fe1 N3 176.1(3) . . ?
N2 Fe1 N4 95.9(3) . . ?
N2 Fe1 N5 87.1(3) . . ?
N2 Fe1 N6 95.0(3) . . ?
N4 Fe1 N3 80.7(3) . . ?
N3 Fe1 N5 96.4(3) . . ?
N6 Fe1 N3 87.3(3) . . ?
N4 Fe1 N5 173.1(3) . . ?
N4 Fe1 N6 92.7(3) . . ?
N6 Fe1 N5 80.8(3) . . ?
N9 Fe2 N8 80.7(3) . . ?
N8 Fe2 N10 97.8(3) . . ?
N11 Fe2 N8 87.5(3) . . ?
N8 Fe2 N12 95.2(3) . . ?
N13 Fe2 N8 174.4(3) . . ?
N9 Fe2 N10 175.7(3) . . ?
N9 Fe2 N11 94.6(3) . . ?
N9 Fe2 N12 86.3(3) . . ?
N13 Fe2 N9 94.8(3) . . ?
N11 Fe2 N10 81.4(3) . . ?
N10 Fe2 N12 97.9(3) . . ?
N13 Fe2 N10 86.9(3) . . ?
N11 Fe2 N12 177.3(3) . . ?
N13 Fe2 N11 96.1(3) . . ?
N13 Fe2 N12 81.2(3) . . ?
C1 N1 C5 114.7(7) . . ?
C1 N1 Fe1 133.0(7) . . ?
C5 N1 Fe1 112.3(6) . . ?
C6 N2 C7 117.8(7) . . ?
C6 N2 Fe1 115.8(6) . . ?
C7 N2 Fe1 126.4(6) . . ?
C11 N3 C15 115.2(7) . . ?
C11 N3 Fe1 132.1(7) . . ?
C15 N3 Fe1 112.7(6) . . ?
C16 N4 C10 118.0(7) . . ?
C16 N4 Fe1 115.2(6) . . ?
C10 N4 Fe1 126.8(6) . . ?
C19 N5 C23 114.2(8) . . ?
C19 N5 Fe1 133.8(7) . . ?
C23 N5 Fe1 111.9(6) . . ?
C24 N6 C18 117.9(7) . . ?
C24 N6 Fe1 115.1(6) . . ?
C18 N6 Fe1 127.0(6) . . ?
C17 N7 C9 120.2(7) . . ?
C17 N7 C8 119.1(7) . . ?
C9 N7 C8 120.7(7) . . ?
C25 N8 C29 114.6(7) . . ?
C25 N8 Fe2 132.3(6) . . ?
C29 N8 Fe2 112.9(6) . . ?
C30 N9 C31 117.7(7) . . ?
C30 N9 Fe2 115.4(6) . . ?
C31 N9 Fe2 126.7(6) . . ?
C35 N10 C39 115.6(7) . . ?
C35 N10 Fe2 132.1(6) . . ?
C39 N10 Fe2 112.2(6) . . ?
C40 N11 C34 117.9(7) . . ?
C40 N11 Fe2 114.8(5) . . ?
C34 N11 Fe2 127.2(6) . . ?
C43 N12 C47 113.6(7) . . ?
C43 N12 Fe2 134.3(7) . . ?
C47 N12 Fe2 111.9(6) . . ?
C48 N13 C42 117.6(7) . . ?
C48 N13 Fe2 116.6(6) . . ?
C42 N13 Fe2 125.9(6) . . ?
C41 N14 C32 121.4(7) . . ?
C41 N14 C33 120.5(7) . . ?
C32 N14 C33 118.1(7) . . ?
N1 C1 F1 115.4(9) . . ?
N1 C1 C2 126.9(8) . . ?
F1 C1 C2 117.7(9) . . ?
C3 C2 C1 116.6(8) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C2 C3 C4 120.3(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.8(8) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.6(8) . . ?
N1 C5 C6 113.8(8) . . ?
C4 C5 C6 123.5(9) . . ?
N2 C6 C5 117.2(7) . . ?
N2 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
N2 C7 C8 111.5(6) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N7 C8 C7 115.7(6) . . ?
N7 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
N7 C8 H8B 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
N7 C9 C10 115.9(7) . . ?
N7 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
N7 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
N4 C10 C9 110.0(6) . . ?
N4 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N4 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N3 C11 F2 116.7(8) . . ?
N3 C11 C12 126.3(9) . . ?
F2 C11 C12 117.1(10) . . ?
C13 C12 C11 116.5(9) . . ?
C13 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
C12 C13 C14 119.9(8) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.1(8) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N3 C15 C14 122.7(8) . . ?
N3 C15 C16 111.5(8) . . ?
C14 C15 C16 125.6(9) . . ?
N4 C16 C15 118.4(8) . . ?
N4 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N7 C17 C18 117.2(7) . . ?
N7 C17 H17A 108.0 . . ?
C18 C17 H17A 108.0 . . ?
N7 C17 H17B 108.0 . . ?
C18 C17 H17B 108.0 . . ?
H17A C17 H17B 107.2 . . ?
N6 C18 C17 112.5(6) . . ?
N6 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N6 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N5 C19 F3 114.6(9) . . ?
N5 C19 C20 127.4(9) . . ?
F3 C19 C20 117.9(10) . . ?
C19 C20 C21 118.4(9) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C22 117.4(9) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 H21 121.3 . . ?
C23 C22 C21 119.7(9) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N5 C23 C22 122.9(9) . . ?
N5 C23 C24 113.4(9) . . ?
C22 C23 C24 123.7(10) . . ?
N6 C24 C23 118.7(8) . . ?
N6 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N8 C25 F4 115.1(8) . . ?
N8 C25 C26 126.7(8) . . ?
F4 C25 C26 118.2(9) . . ?
C27 C26 C25 117.4(9) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C26 C27 C28 118.7(8) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 119.6(8) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N8 C29 C28 123.0(8) . . ?
N8 C29 C30 112.6(8) . . ?
C28 C29 C30 124.3(9) . . ?
N9 C30 C29 118.0(8) . . ?
N9 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
N9 C31 C32 111.5(7) . . ?
N9 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
N9 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N14 C32 C31 116.1(7) . . ?
N14 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
N14 C32 H32B 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
N14 C33 C34 115.6(7) . . ?
N14 C33 H33A 108.4 . . ?
C34 C33 H33A 108.4 . . ?
N14 C33 H33B 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
N11 C34 C33 110.8(7) . . ?
N11 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
N11 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
F5 C35 N10 115.6(8) . . ?
F5 C35 C36 120.3(9) . . ?
N10 C35 C36 124.0(9) . . ?
C35 C36 C37 119.0(9) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 119.3(8) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 118.3(8) . . ?
C37 C38 H38 120.9 . . ?
C39 C38 H38 120.9 . . ?
N10 C39 C38 123.6(8) . . ?
N10 C39 C40 113.3(8) . . ?
C38 C39 C40 123.1(9) . . ?
N11 C40 C39 118.2(8) . . ?
N11 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
N14 C41 C42 116.2(7) . . ?
N14 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
N14 C41 H41B 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
N13 C42 C41 110.0(6) . . ?
N13 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
N13 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
N12 C43 F6 114.1(9) . . ?
N12 C43 C44 127.9(9) . . ?
F6 C43 C44 117.9(10) . . ?
C43 C44 C45 117.7(9) . . ?
C43 C44 H44 121.2 . . ?
C45 C44 H44 121.2 . . ?
C44 C45 C46 118.5(8) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C47 C46 C45 119.3(9) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 N12 123.0(8) . . ?
C46 C47 C48 124.1(10) . . ?
N12 C47 C48 112.9(8) . . ?
N13 C48 C47 117.0(8) . . ?
N13 C48 H48 121.5 . . ?
C47 C48 H48 121.5 . . ?
F9 B1 F8 113.5(11) . . ?
F9 B1 F7 109.2(10) . . ?
F8 B1 F7 104.5(10) . . ?
F9 B1 F10 112.0(11) . . ?
F8 B1 F10 108.4(10) . . ?
F7 B1 F10 108.8(9) . . ?
F12 B2 F11 110.7(9) . . ?
F12 B2 F13 109.8(9) . . ?
F11 B2 F13 107.6(9) . . ?
F12 B2 F14 109.7(9) . . ?
F11 B2 F14 109.5(9) . . ?
F13 B2 F14 109.4(9) . . ?
F17A B3 F15A 68.2(17) . . ?
F17A B3 F15B 114(2) . . ?
F15A B3 F15B 46.7(13) . . ?
F17A B3 F18 114.4(12) . . ?
F15A B3 F18 118.5(13) . . ?
F15B B3 F18 91.3(17) . . ?
F17A B3 F16 120.8(13) . . ?
F15A B3 F16 116.0(13) . . ?
F15B B3 F16 98.8(14) . . ?
F18 B3 F16 112.5(11) . . ?
F17A B3 F17B 43.7(12) . . ?
F15A B3 F17B 112(2) . . ?
F15B B3 F17B 158(2) . . ?
F18 B3 F17B 96.5(13) . . ?
F16 B3 F17B 97.6(12) . . ?
F19 B4 F21 110.6(10) . . ?
F19 B4 F20 108.2(9) . . ?
F21 B4 F20 111.1(9) . . ?
F19 B4 F22 108.6(10) . . ?
F21 B4 F22 108.7(9) . . ?
F20 B4 F22 109.6(10) . . ?
F15B F15A B3 66(2) . . ?
F15B F15A F17A 120(3) . . ?
B3 F15A F17A 55.1(11) . . ?
F15A F15B B3 67.4(19) . . ?
F17B F17A B3 72(2) . . ?
F17B F17A F15A 128(3) . . ?
B3 F17A F15A 56.7(13) . . ?
F17A F17B B3 64.3(17) . . ?

_refine_diff_density_max         0.542
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2091080'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Munoz'
;Universitat Politecnica de Valencia
Spain
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: the crystals deteriorate due to first order phase transition below room temperature
;
_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.318 Report
RESPONSE: the crystals deteriorate due to first order phase transition below room temperature
;
_vrf_PLAT026_shelx               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check
RESPONSE: the crystals deteriorate due to first order phase transition below room temperature
;
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: the crystals deteriorate due to first order phase transition below room temperature
;
_vrf_PLAT341_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01625 Ang.
RESPONSE: the crystals deteriorate due to first order phase transition below room temperature
;
# Added during the CSD deposition process: Sunday 20 June 2021 11:27 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H48 B4 F22 Fe2 N14'
_chemical_formula_weight         1393.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   19.712(8)
_cell_length_b                   19.783(8)
_cell_length_c                   14.687(6)
_cell_angle_alpha                90
_cell_angle_beta                 85.671(11)
_cell_angle_gamma                90
_cell_volume                     5711(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    265(2)
_cell_measurement_reflns_used    1784
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      24.23

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7970
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_absorpt_special_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_ambient_temperature      265(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX3 v2018.7-2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63572
_diffrn_reflns_av_unetI/netI     0.2539
_diffrn_reflns_av_R_equivalents  0.3183
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13076
_reflns_number_gt                3661
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1590P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13076
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3044
_refine_ls_R_factor_gt           0.0941
_refine_ls_wR_factor_ref         0.3702
_refine_ls_wR_factor_gt          0.2249
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.35260(7) 0.62368(7) 0.25764(8) 0.0588(5) Uani 1 1 d . . . . .
Fe2 Fe -0.17433(8) 0.45313(7) 0.75333(9) 0.0649(5) Uani 1 1 d . . . . .
N1 N -0.4136(4) 0.6939(4) 0.2025(5) 0.063(2) Uani 1 1 d . . . . .
N2 N -0.3033(4) 0.6353(4) 0.1358(5) 0.062(2) Uani 1 1 d . . . . .
N3 N -0.4048(4) 0.6196(4) 0.3831(5) 0.062(2) Uani 1 1 d . . . . .
N4 N -0.3067(4) 0.6969(4) 0.3188(5) 0.059(2) Uani 1 1 d . . . . .
N5 N -0.3963(4) 0.5380(4) 0.2049(5) 0.063(2) Uani 1 1 d . . . . .
N6 N -0.2920(4) 0.5522(4) 0.3007(5) 0.062(2) Uani 1 1 d . . . . .
N7 N -0.1789(4) 0.6450(4) 0.2350(5) 0.073(2) Uani 1 1 d . . . . .
N8 N -0.1005(4) 0.3840(4) 0.7892(6) 0.064(2) Uani 1 1 d . . . . .
N9 N -0.2099(4) 0.4284(5) 0.8805(5) 0.073(2) Uani 1 1 d . . . . .
N10 N -0.1351(4) 0.4709(4) 0.6184(5) 0.062(2) Uani 1 1 d . . . . .
N11 N -0.2176(4) 0.3780(4) 0.6910(6) 0.071(2) Uani 1 1 d . . . . .
N12 N -0.1284(4) 0.5364(4) 0.8140(5) 0.065(2) Uani 1 1 d . . . . .
N13 N -0.2390(4) 0.5257(4) 0.7314(6) 0.071(2) Uani 1 1 d . . . . .
N14 N -0.3376(5) 0.4225(5) 0.7951(6) 0.087(3) Uani 1 1 d . . . . .
C1 C -0.4690(6) 0.7258(6) 0.2353(7) 0.073(3) Uani 1 1 d . . . . .
C2 C -0.5086(6) 0.7700(6) 0.1878(9) 0.087(3) Uani 1 1 d . . . . .
H2 H -0.547919 0.789570 0.215095 0.104 Uiso 1 1 calc R U . . .
C3 C -0.4868(7) 0.7829(6) 0.1000(9) 0.088(3) Uani 1 1 d . . . . .
H3 H -0.511888 0.811504 0.065296 0.105 Uiso 1 1 calc R U . . .
C4 C -0.4278(6) 0.7541(6) 0.0614(7) 0.082(3) Uani 1 1 d . . . . .
H4 H -0.412140 0.763362 0.001426 0.098 Uiso 1 1 calc R U . . .
C5 C -0.3927(5) 0.7108(5) 0.1152(6) 0.063(3) Uani 1 1 d . . . . .
C6 C -0.3306(6) 0.6755(5) 0.0814(6) 0.071(3) Uani 1 1 d . . . . .
H6 H -0.311612 0.682175 0.022211 0.086 Uiso 1 1 calc R U . . .
C7 C -0.2399(5) 0.6018(5) 0.1024(7) 0.075(3) Uani 1 1 d . . . . .
H7A H -0.235997 0.602063 0.036130 0.090 Uiso 1 1 calc R U . . .
H7B H -0.240738 0.555061 0.122555 0.090 Uiso 1 1 calc R U . . .
C8 C -0.1783(5) 0.6380(6) 0.1382(7) 0.075(3) Uani 1 1 d . . . . .
H8B H -0.137552 0.613518 0.116897 0.090 Uiso 1 1 calc R U . . .
H8A H -0.175211 0.682766 0.111199 0.090 Uiso 1 1 calc R U . . .
C9 C -0.1853(5) 0.7108(5) 0.2753(7) 0.073(3) Uani 1 1 d . . . . .
H9A H -0.152936 0.740642 0.242611 0.088 Uiso 1 1 calc R U . . .
H9B H -0.172621 0.707751 0.337773 0.088 Uiso 1 1 calc R U . . .
C10 C -0.2555(5) 0.7427(5) 0.2764(7) 0.070(3) Uani 1 1 d . . . . .
H10A H -0.255957 0.784873 0.310182 0.084 Uiso 1 1 calc R U . . .
H10B H -0.266101 0.752718 0.214361 0.084 Uiso 1 1 calc R U . . .
C11 C -0.4591(6) 0.5863(6) 0.4159(7) 0.072(3) Uani 1 1 d . . . . .
C12 C -0.4870(6) 0.5860(6) 0.5058(7) 0.081(3) Uani 1 1 d . . . . .
H12 H -0.526702 0.562349 0.522920 0.097 Uiso 1 1 calc R U . . .
C13 C -0.4532(7) 0.6225(6) 0.5681(7) 0.084(3) Uani 1 1 d . . . . .
H13 H -0.468724 0.622783 0.629517 0.100 Uiso 1 1 calc R U . . .
C14 C -0.3956(6) 0.6587(5) 0.5377(7) 0.071(3) Uani 1 1 d . . . . .
H14 H -0.371173 0.682425 0.579074 0.085 Uiso 1 1 calc R U . . .
C15 C -0.3749(6) 0.6595(5) 0.4468(7) 0.067(3) Uani 1 1 d . . . . .
C16 C -0.3223(5) 0.7030(5) 0.4047(7) 0.064(3) Uani 1 1 d . . . . .
H16 H -0.300466 0.734636 0.439141 0.077 Uiso 1 1 calc R U . . .
C17A C -0.1701(5) 0.5874(6) 0.2895(7) 0.075(3) Uani 1 1 d . . . . .
H17B H -0.132862 0.596340 0.327407 0.090 Uiso 1 1 calc R U . . .
H17A H -0.156157 0.550211 0.249271 0.090 Uiso 1 1 calc R U . . .
C18A C -0.2316(5) 0.5641(5) 0.3519(7) 0.071(3) Uani 1 1 d . . . . .
H18A H -0.220104 0.522674 0.382566 0.085 Uiso 1 1 calc R U . . .
H18B H -0.242262 0.598184 0.398227 0.085 Uiso 1 1 calc R U . . .
C19 C -0.4484(6) 0.5292(6) 0.1554(7) 0.075(3) Uani 1 1 d . . . . .
C20 C -0.4708(6) 0.4680(7) 0.1233(8) 0.087(3) Uani 1 1 d . . . . .
H20 H -0.507311 0.465841 0.086844 0.105 Uiso 1 1 calc R U . . .
C21 C -0.4381(7) 0.4120(7) 0.1467(10) 0.105(4) Uani 1 1 d . . . . .
H21 H -0.452429 0.369885 0.127643 0.126 Uiso 1 1 calc R U . . .
C22 C -0.3822(7) 0.4169(6) 0.1998(9) 0.096(4) Uani 1 1 d . . . . .
H22 H -0.358954 0.378413 0.216023 0.116 Uiso 1 1 calc R U . . .
C23 C -0.3625(6) 0.4800(6) 0.2276(7) 0.073(3) Uani 1 1 d . . . . .
C24 C -0.3064(5) 0.4919(6) 0.2806(7) 0.074(3) Uani 1 1 d . . . . .
H24 H -0.280656 0.456028 0.300287 0.088 Uiso 1 1 calc R U . . .
C25 C -0.0445(6) 0.3617(6) 0.7436(8) 0.078(3) Uani 1 1 d . . . . .
C26 C 0.0030(6) 0.3185(5) 0.7777(9) 0.082(3) Uani 1 1 d . . . . .
H26 H 0.040248 0.303245 0.740781 0.099 Uiso 1 1 calc R U . . .
C27 C -0.0066(6) 0.2991(6) 0.8665(8) 0.081(3) Uani 1 1 d . . . . .
H27 H 0.025084 0.272021 0.892960 0.097 Uiso 1 1 calc R U . . .
C28 C -0.0647(7) 0.3210(5) 0.9162(8) 0.080(3) Uani 1 1 d . . . . .
H28 H -0.073228 0.307547 0.976703 0.096 Uiso 1 1 calc R U . . .
C29 C -0.1102(6) 0.3625(5) 0.8765(7) 0.068(3) Uani 1 1 d . . . . .
C30 C -0.1725(6) 0.3883(5) 0.9234(7) 0.073(3) Uani 1 1 d . . . . .
H30 H -0.184974 0.375823 0.983386 0.087 Uiso 1 1 calc R U . . .
C31 C -0.2732(5) 0.4532(7) 0.9279(7) 0.089(4) Uani 1 1 d . . . . .
H31A H -0.276804 0.501557 0.918688 0.107 Uiso 1 1 calc R U . . .
H31B H -0.272238 0.444982 0.992922 0.107 Uiso 1 1 calc R U . . .
C32 C -0.3354(6) 0.4178(7) 0.8924(8) 0.094(4) Uani 1 1 d . . . . .
H32A H -0.334820 0.370507 0.909711 0.113 Uiso 1 1 calc R U . . .
H32B H -0.376428 0.437843 0.921539 0.113 Uiso 1 1 calc R U . . .
C33 C -0.3370(6) 0.3616(6) 0.7424(8) 0.093(4) Uani 1 1 d . . . . .
H33B H -0.351921 0.371538 0.682368 0.112 Uiso 1 1 calc R U . . .
H33A H -0.368732 0.329561 0.771849 0.112 Uiso 1 1 calc R U . . .
C34 C -0.2664(6) 0.3299(6) 0.7319(9) 0.095(4) Uani 1 1 d . . . . .
H34A H -0.252860 0.316251 0.791295 0.114 Uiso 1 1 calc R U . . .
H34B H -0.267422 0.289965 0.693738 0.114 Uiso 1 1 calc R U . . .
C35 C -0.0963(5) 0.5177(6) 0.5811(7) 0.068(3) Uani 1 1 d . . . . .
C36 C -0.0749(5) 0.5250(6) 0.4913(8) 0.077(3) Uani 1 1 d . . . . .
H36 H -0.048868 0.561729 0.469929 0.092 Uiso 1 1 calc R U . . .
C37 C -0.0948(6) 0.4735(7) 0.4329(8) 0.081(3) Uani 1 1 d . . . . .
H37 H -0.080091 0.474022 0.371279 0.097 Uiso 1 1 calc R U . . .
C38 C -0.1363(6) 0.4224(6) 0.4679(8) 0.081(3) Uani 1 1 d . . . . .
H38 H -0.150535 0.388645 0.429691 0.097 Uiso 1 1 calc R U . . .
C39 C -0.1568(5) 0.4213(5) 0.5600(7) 0.070(3) Uani 1 1 d . . . . .
C40 C -0.2010(5) 0.3722(6) 0.6055(9) 0.077(3) Uani 1 1 d . . . . .
H40 H -0.217536 0.336262 0.572819 0.092 Uiso 1 1 calc R U . . .
C41A C -0.3578(5) 0.4848(6) 0.7547(8) 0.086(3) Uani 1 1 d . . . . .
H41A H -0.368702 0.517387 0.803000 0.103 Uiso 1 1 calc R U . . .
H41B H -0.398933 0.476886 0.723894 0.103 Uiso 1 1 calc R U . . .
C42A C -0.3036(5) 0.5157(6) 0.6858(7) 0.086(3) Uani 1 1 d . . . . .
H42A H -0.295533 0.485788 0.633813 0.104 Uiso 1 1 calc R U . . .
H42B H -0.319453 0.558753 0.664042 0.104 Uiso 1 1 calc R U . . .
C43 C -0.0716(6) 0.5428(6) 0.8575(8) 0.075(3) Uani 1 1 d . . . . .
C44 C -0.0507(7) 0.5985(6) 0.9031(8) 0.088(3) Uani 1 1 d . . . . .
H44 H -0.010589 0.598621 0.932610 0.105 Uiso 1 1 calc R U . . .
C45 C -0.0926(6) 0.6545(6) 0.9031(7) 0.082(3) Uani 1 1 d . . . . .
H45 H -0.081633 0.693552 0.933936 0.099 Uiso 1 1 calc R U . . .
C46 C -0.1511(7) 0.6518(5) 0.8564(7) 0.082(3) Uani 1 1 d . . . . .
H46 H -0.179058 0.689551 0.854333 0.099 Uiso 1 1 calc R U . . .
C47 C -0.1676(5) 0.5934(5) 0.8135(6) 0.065(3) Uani 1 1 d . . . . .
C48 C -0.2286(5) 0.5831(6) 0.7615(7) 0.074(3) Uani 1 1 d . . . . .
H48 H -0.258117 0.618644 0.751752 0.088 Uiso 1 1 calc R U . . .
B1 B -0.1436(10) 0.4043(9) 0.1674(13) 0.104(5) Uani 1 1 d . . . . .
B2 B -0.6860(10) 0.7975(11) 0.0627(11) 0.104(5) Uani 1 1 d . . . . .
B3 B -0.1610(9) 0.8386(8) 0.0459(13) 0.096(5) Uani 1 1 d . . . . .
B4 B -0.1123(12) 0.1786(11) 0.6644(11) 0.111(6) Uani 1 1 d . . . . .
F1 F -0.4914(3) 0.7114(3) 0.3226(4) 0.096(2) Uani 1 1 d . . . . .
F2 F -0.4904(3) 0.5488(3) 0.3547(4) 0.0877(18) Uani 1 1 d . . . . .
F3 F -0.4823(3) 0.5851(4) 0.1351(5) 0.101(2) Uani 1 1 d . . . . .
F4 F -0.0335(3) 0.3821(3) 0.6572(4) 0.099(2) Uani 1 1 d . . . . .
F5 F -0.0747(3) 0.5650(3) 0.6382(4) 0.0876(18) Uani 1 1 d . . . . .
F6 F -0.0320(4) 0.4882(3) 0.8559(6) 0.121(3) Uani 1 1 d . . . . .
F7 F -0.2107(5) 0.4093(5) 0.1461(6) 0.150(3) Uani 1 1 d . . . . .
F8 F -0.1149(6) 0.4557(5) 0.1117(9) 0.198(5) Uani 1 1 d . . . . .
F9 F -0.1361(8) 0.4138(7) 0.2479(7) 0.288(10) Uani 1 1 d . . . . .
F10 F -0.1165(4) 0.3457(4) 0.1327(5) 0.112(2) Uani 1 1 d . . . . .
F11 F -0.6326(6) 0.8142(7) -0.0001(6) 0.190(5) Uani 1 1 d . . . . .
F12 F -0.7153(6) 0.7433(4) 0.0374(7) 0.190(5) Uani 1 1 d . . . . .
F13 F -0.7253(5) 0.8541(5) 0.0540(6) 0.165(4) Uani 1 1 d . . . . .
F14 F -0.6607(4) 0.7947(4) 0.1469(4) 0.110(2) Uani 1 1 d . . . . .
F15 F -0.1430(11) 0.7995(6) -0.0200(9) 0.319(12) Uani 1 1 d . . . . .
F16 F -0.1608(5) 0.8989(5) 0.0115(6) 0.160(4) Uani 1 1 d . . . . .
F17 F -0.2192(6) 0.8186(8) 0.0748(11) 0.278(10) Uani 1 1 d . . . . .
F18 F -0.1174(5) 0.8257(6) 0.1077(7) 0.199(5) Uani 1 1 d . . . . .
F19 F -0.1084(6) 0.1266(5) 0.6035(7) 0.171(4) Uani 1 1 d . . . . .
F20 F -0.1672(5) 0.2114(6) 0.6388(6) 0.181(5) Uani 1 1 d . . . . .
F21 F -0.1142(6) 0.1592(6) 0.7469(6) 0.192(5) Uani 1 1 d . . . . .
F22 F -0.0571(6) 0.2185(7) 0.6405(6) 0.206(5) 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 N4 1.961(8) . ?
Fe1 N2 1.984(8) . ?
Fe1 N6 1.985(8) . ?
Fe1 N3 2.044(8) . ?
Fe1 N1 2.044(8) . ?
Fe1 N5 2.077(8) . ?
Fe2 N13 1.962(9) . ?
Fe2 N11 1.974(9) . ?
Fe2 N9 2.005(9) . ?
Fe2 N8 2.094(8) . ?
Fe2 N10 2.102(8) . ?
Fe2 N12 2.110(8) . ?
N1 C1 1.319(12) . ?
N1 C5 1.359(11) . ?
N2 C6 1.274(11) . ?
N2 C7 1.466(12) . ?
N3 C11 1.316(12) . ?
N3 C15 1.390(12) . ?
N4 C16 1.282(11) . ?
N4 C10 1.461(12) . ?
N5 C19 1.315(12) . ?
N5 C23 1.381(12) . ?
N6 C24 1.267(12) . ?
N6 C18A 1.473(11) . ?
N7 C17A 1.411(12) . ?
N7 C8 1.428(11) . ?
N7 C9 1.430(12) . ?
N8 C25 1.322(13) . ?
N8 C29 1.351(12) . ?
N9 C30 1.281(12) . ?
N9 C31 1.467(12) . ?
N10 C35 1.295(12) . ?
N10 C39 1.392(12) . ?
N11 C40 1.278(12) . ?
N11 C34 1.450(12) . ?
N12 C43 1.336(12) . ?
N12 C47 1.367(12) . ?
N13 C48 1.242(12) . ?
N13 C42A 1.495(12) . ?
N14 C33 1.432(13) . ?
N14 C41A 1.437(13) . ?
N14 C32 1.437(13) . ?
C1 F1 1.355(11) . ?
C1 C2 1.394(14) . ?
C2 C3 1.352(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.464(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.537(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C9 C10 1.521(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 F2 1.350(11) . ?
C11 C12 1.391(13) . ?
C12 C13 1.376(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.450(14) . ?
C16 H16 0.9300 . ?
C17A C18A 1.536(13) . ?
C17A H17B 0.9700 . ?
C17A H17A 0.9700 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19 F3 1.336(12) . ?
C19 C20 1.384(14) . ?
C20 C21 1.340(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.420(14) . ?
C24 H24 0.9300 . ?
C25 F4 1.334(12) . ?
C25 C26 1.388(14) . ?
C26 C27 1.358(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.455(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.537(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.522(15) . ?
C33 H33B 0.9700 . ?
C33 H33A 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 F5 1.347(11) . ?
C35 C36 1.362(13) . ?
C36 C37 1.406(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.382(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.436(14) . ?
C40 H40 0.9300 . ?
C41A C42A 1.542(15) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C43 F6 1.332(12) . ?
C43 C44 1.369(14) . ?
C44 C45 1.381(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.387(14) . ?
C45 H45 0.9300 . ?
C46 C47 1.367(13) . ?
C46 H46 0.9300 . ?
C47 C48 1.486(14) . ?
C48 H48 0.9300 . ?
B1 F9 1.217(18) . ?
B1 F10 1.360(17) . ?
B1 F7 1.387(18) . ?
B1 F8 1.398(19) . ?
B2 F12 1.285(18) . ?
B2 F14 1.369(15) . ?
B2 F13 1.37(2) . ?
B2 F11 1.386(18) . ?
B3 F17 1.257(18) . ?
B3 F15 1.27(2) . ?
B3 F16 1.296(15) . ?
B3 F18 1.321(16) . ?
B4 F21 1.269(16) . ?
B4 F20 1.34(2) . ?
B4 F19 1.362(19) . ?
B4 F22 1.37(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
N4 Fe1 N2 96.7(3) . . ?
N4 Fe1 N6 94.1(3) . . ?
N2 Fe1 N6 96.0(3) . . ?
N4 Fe1 N3 80.5(3) . . ?
N2 Fe1 N3 175.6(3) . . ?
N6 Fe1 N3 87.6(3) . . ?
N4 Fe1 N1 89.1(3) . . ?
N2 Fe1 N1 80.0(3) . . ?
N6 Fe1 N1 175.2(3) . . ?
N3 Fe1 N1 96.5(3) . . ?
N4 Fe1 N5 172.7(3) . . ?
N2 Fe1 N5 86.9(3) . . ?
N6 Fe1 N5 79.3(3) . . ?
N3 Fe1 N5 96.2(3) . . ?
N1 Fe1 N5 97.7(3) . . ?
N13 Fe2 N11 99.6(4) . . ?
N13 Fe2 N9 98.4(4) . . ?
N11 Fe2 N9 96.6(4) . . ?
N13 Fe2 N8 172.6(3) . . ?
N11 Fe2 N8 87.6(3) . . ?
N9 Fe2 N8 78.9(4) . . ?
N13 Fe2 N10 85.4(3) . . ?
N11 Fe2 N10 80.2(3) . . ?
N9 Fe2 N10 175.4(3) . . ?
N8 Fe2 N10 97.6(3) . . ?
N13 Fe2 N12 78.6(3) . . ?
N11 Fe2 N12 177.1(3) . . ?
N9 Fe2 N12 85.9(3) . . ?
N8 Fe2 N12 94.3(3) . . ?
N10 Fe2 N12 97.4(3) . . ?
C1 N1 C5 114.2(9) . . ?
C1 N1 Fe1 132.5(7) . . ?
C5 N1 Fe1 113.3(7) . . ?
C6 N2 C7 117.5(9) . . ?
C6 N2 Fe1 115.9(7) . . ?
C7 N2 Fe1 126.6(7) . . ?
C11 N3 C15 114.4(8) . . ?
C11 N3 Fe1 133.7(7) . . ?
C15 N3 Fe1 112.0(7) . . ?
C16 N4 C10 117.9(8) . . ?
C16 N4 Fe1 115.9(7) . . ?
C10 N4 Fe1 126.2(6) . . ?
C19 N5 C23 115.8(9) . . ?
C19 N5 Fe1 132.6(8) . . ?
C23 N5 Fe1 111.6(6) . . ?
C24 N6 C18A 118.2(9) . . ?
C24 N6 Fe1 116.5(7) . . ?
C18A N6 Fe1 125.3(7) . . ?
C17A N7 C8 119.6(9) . . ?
C17A N7 C9 120.7(8) . . ?
C8 N7 C9 119.6(9) . . ?
C25 N8 C29 115.3(9) . . ?
C25 N8 Fe2 131.3(7) . . ?
C29 N8 Fe2 113.2(7) . . ?
C30 N9 C31 118.3(9) . . ?
C30 N9 Fe2 115.8(8) . . ?
C31 N9 Fe2 125.8(7) . . ?
C35 N10 C39 116.3(9) . . ?
C35 N10 Fe2 133.0(7) . . ?
C39 N10 Fe2 110.7(7) . . ?
C40 N11 C34 117.5(10) . . ?
C40 N11 Fe2 115.8(7) . . ?
C34 N11 Fe2 126.7(8) . . ?
C43 N12 C47 114.8(9) . . ?
C43 N12 Fe2 132.7(7) . . ?
C47 N12 Fe2 112.3(6) . . ?
C48 N13 C42A 116.6(9) . . ?
C48 N13 Fe2 119.0(7) . . ?
C42A N13 Fe2 124.2(7) . . ?
C33 N14 C41A 119.4(10) . . ?
C33 N14 C32 118.9(10) . . ?
C41A N14 C32 119.8(10) . . ?
N1 C1 F1 116.5(9) . . ?
N1 C1 C2 126.6(10) . . ?
F1 C1 C2 116.8(11) . . ?
C3 C2 C1 116.4(11) . . ?
C3 C2 H2 121.8 . . ?
C1 C2 H2 121.8 . . ?
C2 C3 C4 120.8(11) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 117.6(10) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 124.2(10) . . ?
N1 C5 C6 112.9(9) . . ?
C4 C5 C6 122.9(10) . . ?
N2 C6 C5 117.9(9) . . ?
N2 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
N2 C7 C8 110.5(8) . . ?
N2 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N7 C8 C7 116.1(9) . . ?
N7 C8 H8B 108.3 . . ?
C7 C8 H8B 108.3 . . ?
N7 C8 H8A 108.3 . . ?
C7 C8 H8A 108.3 . . ?
H8B C8 H8A 107.4 . . ?
N7 C9 C10 115.7(8) . . ?
N7 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N7 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
N4 C10 C9 110.2(8) . . ?
N4 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N4 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 F2 115.5(8) . . ?
N3 C11 C12 127.0(10) . . ?
F2 C11 C12 117.5(10) . . ?
C13 C12 C11 116.9(11) . . ?
C13 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C12 C13 C14 118.8(10) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.8(10) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 N3 122.7(10) . . ?
C14 C15 C16 125.1(10) . . ?
N3 C15 C16 112.1(9) . . ?
N4 C16 C15 118.3(9) . . ?
N4 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N7 C17A C18A 117.1(9) . . ?
N7 C17A H17B 108.0 . . ?
C18A C17A H17B 108.0 . . ?
N7 C17A H17A 108.0 . . ?
C18A C17A H17A 108.0 . . ?
H17B C17A H17A 107.3 . . ?
N6 C18A C17A 112.1(8) . . ?
N6 C18A H18A 109.2 . . ?
C17A C18A H18A 109.2 . . ?
N6 C18A H18B 109.2 . . ?
C17A C18A H18B 109.2 . . ?
H18A C18A H18B 107.9 . . ?
N5 C19 F3 116.0(10) . . ?
N5 C19 C20 125.9(12) . . ?
F3 C19 C20 118.1(11) . . ?
C21 C20 C19 117.7(12) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C20 C21 C22 120.0(12) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 118.7(12) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 N5 122.0(10) . . ?
C22 C23 C24 124.2(11) . . ?
N5 C23 C24 113.8(9) . . ?
N6 C24 C23 118.8(10) . . ?
N6 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N8 C25 F4 116.8(10) . . ?
N8 C25 C26 125.6(11) . . ?
F4 C25 C26 117.5(11) . . ?
C27 C26 C25 118.1(12) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C26 C27 C28 118.0(11) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C29 C28 C27 120.2(11) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N8 C29 C28 122.7(11) . . ?
N8 C29 C30 113.1(9) . . ?
C28 C29 C30 124.2(11) . . ?
N9 C30 C29 118.8(10) . . ?
N9 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
N9 C31 C32 111.0(9) . . ?
N9 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N9 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N14 C32 C31 113.1(9) . . ?
N14 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
N14 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N14 C33 C34 111.9(9) . . ?
N14 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
N14 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
H33B C33 H33A 107.9 . . ?
N11 C34 C33 110.1(10) . . ?
N11 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
N11 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
N10 C35 F5 115.9(9) . . ?
N10 C35 C36 128.0(10) . . ?
F5 C35 C36 116.1(10) . . ?
C35 C36 C37 115.6(11) . . ?
C35 C36 H36 122.2 . . ?
C37 C36 H36 122.2 . . ?
C38 C37 C36 119.3(11) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.0(11) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 N10 120.7(10) . . ?
C38 C39 C40 126.0(11) . . ?
N10 C39 C40 113.3(9) . . ?
N11 C40 C39 119.8(10) . . ?
N11 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
N14 C41A C42A 114.2(9) . . ?
N14 C41A H41A 108.7 . . ?
C42A C41A H41A 108.7 . . ?
N14 C41A H41B 108.7 . . ?
C42A C41A H41B 108.7 . . ?
H41A C41A H41B 107.6 . . ?
N13 C42A C41A 109.3(8) . . ?
N13 C42A H42A 109.8 . . ?
C41A C42A H42A 109.8 . . ?
N13 C42A H42B 109.8 . . ?
C41A C42A H42B 109.8 . . ?
H42A C42A H42B 108.3 . . ?
F6 C43 N12 115.2(9) . . ?
F6 C43 C44 117.6(10) . . ?
N12 C43 C44 127.2(11) . . ?
C43 C44 C45 116.3(11) . . ?
C43 C44 H44 121.9 . . ?
C45 C44 H44 121.9 . . ?
C44 C45 C46 119.3(11) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 119.7(11) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 N12 122.6(10) . . ?
C46 C47 C48 125.6(10) . . ?
N12 C47 C48 111.8(9) . . ?
N13 C48 C47 118.0(10) . . ?
N13 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
F9 B1 F10 115.1(16) . . ?
F9 B1 F7 113.3(18) . . ?
F10 B1 F7 109.4(12) . . ?
F9 B1 F8 112.5(15) . . ?
F10 B1 F8 105.7(15) . . ?
F7 B1 F8 99.5(15) . . ?
F12 B2 F14 115.5(15) . . ?
F12 B2 F13 112.6(14) . . ?
F14 B2 F13 111.3(15) . . ?
F12 B2 F11 110.0(16) . . ?
F14 B2 F11 107.5(13) . . ?
F13 B2 F11 98.5(14) . . ?
F17 B3 F15 105.2(18) . . ?
F17 B3 F16 113.4(16) . . ?
F15 B3 F16 105.8(17) . . ?
F17 B3 F18 109.4(15) . . ?
F15 B3 F18 104.3(16) . . ?
F16 B3 F18 117.5(14) . . ?
F21 B4 F20 116.7(19) . . ?
F21 B4 F19 113.3(17) . . ?
F20 B4 F19 100.9(14) . . ?
F21 B4 F22 112.6(16) . . ?
F20 B4 F22 107.0(15) . . ?
F19 B4 F22 105.2(16) . . ?

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
C5 N1 C1 F1 -179.1(8) . . . . ?
Fe1 N1 C1 F1 0.9(15) . . . . ?
C5 N1 C1 C2 4.4(16) . . . . ?
Fe1 N1 C1 C2 -175.6(8) . . . . ?
N1 C1 C2 C3 -2.0(18) . . . . ?
F1 C1 C2 C3 -178.5(10) . . . . ?
C1 C2 C3 C4 -1.0(18) . . . . ?
C2 C3 C4 C5 1.1(17) . . . . ?
C1 N1 C5 C4 -4.1(14) . . . . ?
Fe1 N1 C5 C4 175.9(8) . . . . ?
C1 N1 C5 C6 179.1(9) . . . . ?
Fe1 N1 C5 C6 -0.9(10) . . . . ?
C3 C4 C5 N1 1.6(16) . . . . ?
C3 C4 C5 C6 178.1(10) . . . . ?
C7 N2 C6 C5 -178.1(8) . . . . ?
Fe1 N2 C6 C5 2.7(12) . . . . ?
N1 C5 C6 N2 -1.1(13) . . . . ?
C4 C5 C6 N2 -178.0(9) . . . . ?
C6 N2 C7 C8 99.9(10) . . . . ?
Fe1 N2 C7 C8 -81.0(10) . . . . ?
C17A N7 C8 C7 70.1(13) . . . . ?
C9 N7 C8 C7 -112.7(11) . . . . ?
N2 C7 C8 N7 55.8(12) . . . . ?
C17A N7 C9 C10 -109.6(11) . . . . ?
C8 N7 C9 C10 73.3(12) . . . . ?
C16 N4 C10 C9 92.7(10) . . . . ?
Fe1 N4 C10 C9 -85.1(9) . . . . ?
N7 C9 C10 N4 53.7(12) . . . . ?
C15 N3 C11 F2 177.9(8) . . . . ?
Fe1 N3 C11 F2 -4.0(15) . . . . ?
C15 N3 C11 C12 -1.8(15) . . . . ?
Fe1 N3 C11 C12 176.3(8) . . . . ?
N3 C11 C12 C13 -2.5(17) . . . . ?
F2 C11 C12 C13 177.8(9) . . . . ?
C11 C12 C13 C14 2.3(16) . . . . ?
C12 C13 C14 C15 2.2(16) . . . . ?
C13 C14 C15 N3 -7.0(15) . . . . ?
C13 C14 C15 C16 170.2(10) . . . . ?
C11 N3 C15 C14 6.6(14) . . . . ?
Fe1 N3 C15 C14 -171.9(8) . . . . ?
C11 N3 C15 C16 -170.9(9) . . . . ?
Fe1 N3 C15 C16 10.6(9) . . . . ?
C10 N4 C16 C15 177.7(8) . . . . ?
Fe1 N4 C16 C15 -4.3(11) . . . . ?
C14 C15 C16 N4 178.0(9) . . . . ?
N3 C15 C16 N4 -4.6(12) . . . . ?
C8 N7 C17A C18A -111.7(11) . . . . ?
C9 N7 C17A C18A 71.2(12) . . . . ?
C24 N6 C18A C17A 100.4(11) . . . . ?
Fe1 N6 C18A C17A -78.2(10) . . . . ?
N7 C17A C18A N6 55.2(12) . . . . ?
C23 N5 C19 F3 178.5(9) . . . . ?
Fe1 N5 C19 F3 -1.7(15) . . . . ?
C23 N5 C19 C20 -1.4(16) . . . . ?
Fe1 N5 C19 C20 178.5(8) . . . . ?
N5 C19 C20 C21 2.2(19) . . . . ?
F3 C19 C20 C21 -177.7(11) . . . . ?
C19 C20 C21 C22 -1.6(19) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 N5 0.3(18) . . . . ?
C21 C22 C23 C24 -179.3(11) . . . . ?
C19 N5 C23 C22 0.1(15) . . . . ?
Fe1 N5 C23 C22 -179.8(9) . . . . ?
C19 N5 C23 C24 179.7(9) . . . . ?
Fe1 N5 C23 C24 -0.2(11) . . . . ?
C18A N6 C24 C23 -177.0(9) . . . . ?
Fe1 N6 C24 C23 1.7(13) . . . . ?
C22 C23 C24 N6 178.6(10) . . . . ?
N5 C23 C24 N6 -1.0(14) . . . . ?
C29 N8 C25 F4 -179.9(9) . . . . ?
Fe2 N8 C25 F4 -5.1(15) . . . . ?
C29 N8 C25 C26 0.8(16) . . . . ?
Fe2 N8 C25 C26 175.6(8) . . . . ?
N8 C25 C26 C27 -2.9(17) . . . . ?
F4 C25 C26 C27 177.9(10) . . . . ?
C25 C26 C27 C28 3.1(16) . . . . ?
C26 C27 C28 C29 -1.7(17) . . . . ?
C25 N8 C29 C28 0.8(14) . . . . ?
Fe2 N8 C29 C28 -174.9(8) . . . . ?
C25 N8 C29 C30 -179.8(9) . . . . ?
Fe2 N8 C29 C30 4.5(10) . . . . ?
C27 C28 C29 N8 -0.4(16) . . . . ?
C27 C28 C29 C30 -179.7(10) . . . . ?
C31 N9 C30 C29 179.0(9) . . . . ?
Fe2 N9 C30 C29 -2.2(12) . . . . ?
N8 C29 C30 N9 -1.6(14) . . . . ?
C28 C29 C30 N9 177.7(10) . . . . ?
C30 N9 C31 C32 -105.4(11) . . . . ?
Fe2 N9 C31 C32 76.0(12) . . . . ?
C33 N14 C32 C31 119.9(12) . . . . ?
C41A N14 C32 C31 -76.0(13) . . . . ?
N9 C31 C32 N14 -54.1(14) . . . . ?
C41A N14 C33 C34 120.3(11) . . . . ?
C32 N14 C33 C34 -75.5(13) . . . . ?
C40 N11 C34 C33 -99.7(12) . . . . ?
Fe2 N11 C34 C33 79.3(12) . . . . ?
N14 C33 C34 N11 -56.8(14) . . . . ?
C39 N10 C35 F5 -179.1(8) . . . . ?
Fe2 N10 C35 F5 1.3(14) . . . . ?
C39 N10 C35 C36 1.1(16) . . . . ?
Fe2 N10 C35 C36 -178.5(8) . . . . ?
N10 C35 C36 C37 -3.4(16) . . . . ?
F5 C35 C36 C37 176.8(9) . . . . ?
C35 C36 C37 C38 3.3(15) . . . . ?
C36 C37 C38 C39 -1.4(16) . . . . ?
C37 C38 C39 N10 -1.0(15) . . . . ?
C37 C38 C39 C40 178.6(10) . . . . ?
C35 N10 C39 C38 1.2(14) . . . . ?
Fe2 N10 C39 C38 -179.1(8) . . . . ?
C35 N10 C39 C40 -178.4(9) . . . . ?
Fe2 N10 C39 C40 1.3(10) . . . . ?
C34 N11 C40 C39 175.4(10) . . . . ?
Fe2 N11 C40 C39 -3.8(13) . . . . ?
C38 C39 C40 N11 -178.1(10) . . . . ?
N10 C39 C40 N11 1.5(14) . . . . ?
C33 N14 C41A C42A -75.4(13) . . . . ?
C32 N14 C41A C42A 120.6(11) . . . . ?
C48 N13 C42A C41A -97.2(12) . . . . ?
Fe2 N13 C42A C41A 78.5(11) . . . . ?
N14 C41A C42A N13 -56.2(13) . . . . ?
C47 N12 C43 F6 -178.0(9) . . . . ?
Fe2 N12 C43 F6 7.3(15) . . . . ?
C47 N12 C43 C44 2.6(16) . . . . ?
Fe2 N12 C43 C44 -172.1(9) . . . . ?
F6 C43 C44 C45 179.6(10) . . . . ?
N12 C43 C44 C45 -1.0(18) . . . . ?
C43 C44 C45 C46 -1.3(17) . . . . ?
C44 C45 C46 C47 1.9(17) . . . . ?
C45 C46 C47 N12 -0.3(16) . . . . ?
C45 C46 C47 C48 179.8(10) . . . . ?
C43 N12 C47 C46 -1.8(14) . . . . ?
Fe2 N12 C47 C46 173.9(8) . . . . ?
C43 N12 C47 C48 178.1(9) . . . . ?
Fe2 N12 C47 C48 -6.1(10) . . . . ?
C42A N13 C48 C47 175.3(8) . . . . ?
Fe2 N13 C48 C47 -0.6(13) . . . . ?
C46 C47 C48 N13 -175.3(10) . . . . ?
N12 C47 C48 N13 4.7(13) . . . . ?

_refine_diff_density_max         0.994
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2024799'
loop_
_audit_author_name
_audit_author_address
'M. Carmen Munoz'
;Universitat Politecnica de Valencia
Spain
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 B2 F11 Fe N7'
_chemical_formula_weight         696.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.785(6)
_cell_length_b                   18.859(11)
_cell_length_c                   14.369(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.211(18)
_cell_angle_gamma                90
_cell_volume                     2918(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    2340
_cell_measurement_theta_min      3.975
_cell_measurement_theta_max      17.899

_exptl_crystal_description       prismatic
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Empirical absorption correction'

_exptl_special_details           
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX3 v2018.7-2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54293
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.178
_diffrn_reflns_theta_max         27.053
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6372
_reflns_number_gt                3513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1777P)²+2.8129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6372
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2802
_refine_ls_wR_factor_gt          0.1989
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe Fe 0.81089(7) 0.43048(4) 0.75160(5) 0.0437(3) Uani 1 1 d . . . . .
N1 N 0.7361(4) 0.4561(3) 0.6066(3) 0.0522(11) Uani 1 1 d . . . . .
N2 N 0.8813(4) 0.3501(3) 0.6677(4) 0.0581(12) Uani 1 1 d . . . . .
N3 N 0.7179(4) 0.5254(2) 0.8233(3) 0.0503(11) Uani 1 1 d . . . . .
N4 N 0.9322(4) 0.5179(3) 0.7398(3) 0.0516(11) Uani 1 1 d . . . . .
N5 N 0.6540(4) 0.3541(2) 0.7836(3) 0.0492(11) Uani 1 1 d . . . . .
N6 N 0.8576(4) 0.3904(3) 0.8861(3) 0.0538(11) Uani 1 1 d . . . . .
N7 N 1.0724(4) 0.3984(3) 0.7869(4) 0.0613(13) Uani 1 1 d . . . . .
C1 C 0.6754(5) 0.5107(4) 0.5720(4) 0.0617(16) Uani 1 1 d . . . . .
C2 C 0.6386(6) 0.5208(5) 0.4795(5) 0.074(2) Uani 1 1 d . . . . .
H2 H 0.5977 0.5620 0.4599 0.089 Uiso 1 1 calc R U . . .
C3 C 0.6632(7) 0.4696(5) 0.4189(5) 0.086(2) Uani 1 1 d . . . . .
H3 H 0.6367 0.4736 0.3564 0.103 Uiso 1 1 calc R U . . .
C4 C 0.7298(6) 0.4100(5) 0.4512(5) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.7492 0.3741 0.4101 0.096 Uiso 1 1 calc R U . . .
C5 C 0.7661(5) 0.4049(4) 0.5439(4) 0.0599(15) Uani 1 1 d . . . . .
C6 C 0.8458(5) 0.3482(4) 0.5825(5) 0.0655(17) Uani 1 1 d . . . . .
H6 H 0.8700 0.3111 0.5448 0.079 Uiso 1 1 calc R U . . .
C7 C 0.9751(6) 0.2991(3) 0.7029(6) 0.0735(19) Uani 1 1 d . . . . .
H7A H 0.9874 0.2627 0.6567 0.088 Uiso 1 1 calc R U . . .
H7B H 0.9488 0.2766 0.7592 0.088 Uiso 1 1 calc R U . . .
C8 C 1.0936(6) 0.3399(4) 0.7232(6) 0.0763(19) Uani 1 1 d . . . . .
H8A H 1.1567 0.3085 0.7509 0.092 Uiso 1 1 calc R U . . .
H8B H 1.1233 0.3584 0.6655 0.092 Uiso 1 1 calc R U . . .
C9 C 1.1327(5) 0.4650(3) 0.7667(5) 0.0696(18) Uani 1 1 d . . . . .
H9A H 1.2119 0.4556 0.7404 0.084 Uiso 1 1 calc R U . . .
H9B H 1.1485 0.4914 0.8242 0.084 Uiso 1 1 calc R U . . .
C10 C 1.0525(5) 0.5092(3) 0.6987(5) 0.0657(16) Uani 1 1 d . . . . .
H10A H 1.0906 0.5551 0.6894 0.079 Uiso 1 1 calc R U . . .
H10B H 1.0422 0.4854 0.6390 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6178(5) 0.5314(3) 0.8700(5) 0.0604(15) Uani 1 1 d . . . . .
C12 C 0.5790(6) 0.5911(3) 0.9168(5) 0.0682(17) Uani 1 1 d . . . . .
H12 H 0.5060 0.5915 0.9483 0.082 Uiso 1 1 calc R U . . .
C13 C 0.6540(7) 0.6489(3) 0.9137(5) 0.0720(18) Uani 1 1 d . . . . .
H13 H 0.6329 0.6902 0.9445 0.086 Uiso 1 1 calc R U . . .
C14 C 0.7596(6) 0.6471(3) 0.8661(5) 0.0645(16) Uani 1 1 d . . . . .
H14 H 0.8105 0.6868 0.8640 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7899(5) 0.5853(3) 0.8211(4) 0.0522(13) Uani 1 1 d . . . . .
C16 C 0.9018(5) 0.5779(3) 0.7719(4) 0.0546(14) Uani 1 1 d . . . . .
H16 H 0.9521 0.6172 0.7636 0.065 Uiso 1 1 calc R U . . .
C17 C 1.0809(6) 0.3775(4) 0.8843(5) 0.0736(19) Uani 1 1 d . . . . .
H17A H 1.1594 0.3937 0.9130 0.088 Uiso 1 1 calc R U . . .
H17B H 1.0788 0.3262 0.8886 0.088 Uiso 1 1 calc R U . . .
C18 C 0.9751(6) 0.4085(4) 0.9364(5) 0.0708(18) Uani 1 1 d . . . . .
H18A H 0.9767 0.3894 0.9991 0.085 Uiso 1 1 calc R U . . .
H18B H 0.9838 0.4596 0.9406 0.085 Uiso 1 1 calc R U . . .
C19 C 0.5539(5) 0.3340(3) 0.7350(5) 0.0614(15) Uani 1 1 d . . . . .
C20 C 0.4635(6) 0.2889(4) 0.7642(6) 0.077(2) Uani 1 1 d . . . . .
H20 H 0.3936 0.2778 0.7261 0.093 Uiso 1 1 calc R U . . .
C21 C 0.4812(7) 0.2613(4) 0.8515(7) 0.086(2) Uani 1 1 d . . . . .
H21 H 0.4230 0.2304 0.8745 0.103 Uiso 1 1 calc R U . . .
C22 C 0.5858(6) 0.2792(4) 0.9055(5) 0.0740(19) Uani 1 1 d . . . . .
H22 H 0.5993 0.2604 0.9651 0.089 Uiso 1 1 calc R U . . .
C23 C 0.6698(5) 0.3252(3) 0.8703(4) 0.0535(13) Uani 1 1 d . . . . .
C24 C 0.7843(6) 0.3461(3) 0.9222(4) 0.0566(14) Uani 1 1 d . . . . .
H24 H 0.8038 0.3274 0.9811 0.068 Uiso 1 1 calc R U . . .
B1 B 0.8490(8) 0.6818(4) 0.5418(7) 0.076(2) Uani 1 1 d . . . . .
B2 B 0.2673(8) 0.6546(5) 0.8159(7) 0.077(2) Uani 1 1 d . . . . .
F1 F 0.6437(4) 0.5595(2) 0.6330(3) 0.0785(11) Uani 1 1 d . . . . .
F2 F 0.5464(4) 0.4734(2) 0.8714(4) 0.0962(15) Uani 1 1 d . . . . .
F3 F 0.5376(4) 0.3626(2) 0.6500(3) 0.0910(13) Uani 1 1 d . . . . .
F4 F 0.7392(6) 0.6901(3) 0.4849(5) 0.144(2) Uani 1 1 d . . . . .
F5 F 0.8905(5) 0.6142(2) 0.5294(4) 0.1027(15) Uani 1 1 d . . . . .
F6 F 0.9278(6) 0.7308(3) 0.5083(5) 0.140(2) Uani 1 1 d . . . . .
F7 F 0.8166(5) 0.6955(3) 0.6301(4) 0.1065(15) Uani 1 1 d . . . . .
F8 F 0.3358(6) 0.5999(3) 0.7946(5) 0.155(3) Uani 1 1 d . . . . .
F9 F 0.2259(6) 0.6866(3) 0.7321(4) 0.133(2) Uani 1 1 d . . . . .
F10 F 0.1590(5) 0.6385(4) 0.8572(4) 0.130(2) Uani 1 1 d . . . . .
F11 F 0.3293(5) 0.7058(2) 0.8704(3) 0.0988(14) 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
Fe N1 2.244(5) . ?
Fe N2 2.105(5) . ?
Fe N3 2.321(5) . ?
Fe N4 2.118(5) . ?
Fe N5 2.289(4) . ?
Fe N6 2.110(5) . ?
N1 C1 1.304(8) . ?
N1 C5 1.372(8) . ?
N2 C6 1.263(8) . ?
N2 C7 1.465(8) . ?
N3 C11 1.307(7) . ?
N3 C15 1.372(7) . ?
N4 C16 1.272(7) . ?
N4 C10 1.464(7) . ?
N5 C19 1.308(7) . ?
N5 C23 1.362(7) . ?
N6 C24 1.279(7) . ?
N6 C18 1.464(8) . ?
N7 C17 1.451(8) . ?
N7 C9 1.452(8) . ?
N7 C8 1.459(8) . ?
C1 F1 1.329(8) . ?
C1 C2 1.379(9) . ?
C2 C3 1.337(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.462(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.506(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.517(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 F2 1.339(7) . ?
C11 C12 1.387(9) . ?
C12 C13 1.361(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.439(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.517(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 F3 1.338(8) . ?
C19 C20 1.377(9) . ?
C20 C21 1.362(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.461(8) . ?
C24 H24 0.9300 . ?
B1 F6 1.360(9) . ?
B1 F5 1.367(9) . ?
B1 F7 1.360(10) . ?
B1 F4 1.409(11) . ?
B2 F8 1.315(10) . ?
B2 F10 1.374(10) . ?
B2 F9 1.398(11) . ?
B2 F11 1.392(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
N2 Fe N1 75.3(2) . . ?
N1 Fe N3 96.00(17) . . ?
N4 Fe N1 87.14(17) . . ?
N1 Fe N5 95.18(17) . . ?
N6 Fe N1 169.25(18) . . ?
N2 Fe N3 171.26(19) . . ?
N2 Fe N4 105.70(19) . . ?
N2 Fe N5 87.49(17) . . ?
N2 Fe N6 101.0(2) . . ?
N4 Fe N3 73.70(17) . . ?
N5 Fe N3 93.07(16) . . ?
N6 Fe N3 87.52(18) . . ?
N4 Fe N5 166.75(17) . . ?
N6 Fe N4 103.60(18) . . ?
N6 Fe N5 74.45(18) . . ?
C1 N1 C5 115.9(5) . . ?
C1 N1 Fe 132.1(4) . . ?
C5 N1 Fe 111.9(4) . . ?
C6 N2 C7 118.8(6) . . ?
C6 N2 Fe 118.5(4) . . ?
C7 N2 Fe 122.6(4) . . ?
C11 N3 C15 115.2(5) . . ?
C11 N3 Fe 133.2(4) . . ?
C15 N3 Fe 111.4(4) . . ?
C16 N4 C10 119.9(5) . . ?
C16 N4 Fe 119.4(4) . . ?
C10 N4 Fe 120.7(4) . . ?
C19 N5 C23 115.4(5) . . ?
C19 N5 Fe 132.3(4) . . ?
C23 N5 Fe 112.3(3) . . ?
C24 N6 C18 119.4(5) . . ?
C24 N6 Fe 118.9(4) . . ?
C18 N6 Fe 121.6(4) . . ?
C17 N7 C9 115.0(5) . . ?
C17 N7 C8 113.3(6) . . ?
C9 N7 C8 116.2(6) . . ?
N1 C1 F1 116.0(5) . . ?
N1 C1 C2 126.0(7) . . ?
F1 C1 C2 118.0(7) . . ?
C3 C2 C1 118.2(8) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 121.5(7) . . ?
N1 C5 C6 114.9(5) . . ?
C4 C5 C6 123.4(7) . . ?
N2 C6 C5 119.1(6) . . ?
N2 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N2 C7 C8 107.0(5) . . ?
N2 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
N2 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
N7 C8 C7 110.3(5) . . ?
N7 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N7 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N7 C9 C10 111.0(5) . . ?
N7 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N7 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N4 C10 C9 106.7(5) . . ?
N4 C10 H10A 110.4 . . ?
C9 C10 H10A 110.4 . . ?
N4 C10 H10B 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
N3 C11 F2 115.4(5) . . ?
N3 C11 C12 126.8(6) . . ?
F2 C11 C12 117.8(6) . . ?
C13 C12 C11 116.0(6) . . ?
C13 C12 H12 122.0 . . ?
C11 C12 H12 122.0 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.3(6) . . ?
N3 C15 C16 115.1(5) . . ?
C14 C15 C16 122.5(5) . . ?
N4 C16 C15 120.3(5) . . ?
N4 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N7 C17 C18 111.3(5) . . ?
N7 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N7 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N6 C18 C17 108.7(5) . . ?
N6 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
N6 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N5 C19 F3 115.6(5) . . ?
N5 C19 C20 126.4(7) . . ?
F3 C19 C20 117.9(6) . . ?
C21 C20 C19 116.8(7) . . ?
C21 C20 H20 121.6 . . ?
C19 C20 H20 121.6 . . ?
C20 C21 C22 119.6(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 119.0(7) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
N5 C23 C22 122.7(6) . . ?
N5 C23 C24 114.7(5) . . ?
C22 C23 C24 122.6(6) . . ?
N6 C24 C23 119.6(5) . . ?
N6 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
F6 B1 F5 111.8(7) . . ?
F6 B1 F7 113.6(7) . . ?
F5 B1 F7 113.7(7) . . ?
F6 B1 F4 103.9(8) . . ?
F5 B1 F4 107.3(7) . . ?
F7 B1 F4 105.6(7) . . ?
F8 B2 F10 115.5(8) . . ?
F8 B2 F9 107.2(8) . . ?
F10 B2 F9 103.2(7) . . ?
F8 B2 F11 114.6(7) . . ?
F10 B2 F11 107.6(7) . . ?
F9 B2 F11 107.8(7) . . ?

_refine_diff_density_max         1.185
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.077

_shelxl_version_number           2014-1

