# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_rja72
_database_code_depnum_ccdc_archive 'CCDC 1536589'
_audit_update_record             
;
2018-04-09 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_audit_creation_date             2018-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H66 Fe2 N24, 4(B F4), C H3 N0.5, C2 H3 N'
_chemical_formula_sum            'C75 H72 B4 F16 Fe2 N25.50'
_chemical_formula_weight         1789.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   18.3905(4)
_cell_length_b                   22.6878(9)
_cell_length_c                   19.0917(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7965.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8769
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      73.7820
_cell_measurement_theta_min      3.0229
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3666
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33396
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.957
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00   33.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0313   19.0000  -90.0000 117

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00    6.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0313   37.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
  3 omega   26.00   77.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0313 -125.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   63.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0313 -125.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   99.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   72.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   94.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega  134.00  178.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  125.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00   87.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega   41.00   67.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   72.00   98.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   54.00   83.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 13 omega   18.00  135.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801    0.0000  -30.0000 117

#__ type_ start__ end____ width___ exp.time_
 14 omega -119.00  -46.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0313  -77.0000 -150.0000 73
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5046
_reflns_number_total             7964
_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, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.029
_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)+(0.1871P)²+9.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.3020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C39(0.25) N14(0.25) C40(0.25) H40A(0.5) H40B(0.5) H40C(0.5)
 C37(0.5) N13(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N7(H7), N10(H10), N2(H2), C20(H20), C17(H17), C16(H16), C8(H8), C18(H18),
 C4(H4), C34(H34), C10(H10A), C7(H7A), C25(H25), C21(H21), C6(H6), C28(H28),
 C24(H24), C32(H32), C23(H23), C30(H30), C31(H31), C26(H26), C1(H1), C2(H2A)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C36(H36A,H36B,H36C), C12(H12A,H12B,H12C), C40(H40A,H40B,
 H40C), C38(H38A,H38B,H38C)
;
_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
Fe01 Fe 0.44141(4) 0.46086(4) 0.78647(5) 0.0510(3) Uani 1 1 d . . . . .
N6 N 1.0590(2) 0.1092(2) 0.7226(2) 0.0512(11) Uani 1 1 d . . . . .
N5 N 0.8628(2) 0.3195(2) 0.7185(2) 0.0485(10) Uani 1 1 d . . . . .
F3 F 0.3743(2) 0.0883(2) 0.9802(2) 0.0911(13) Uani 1 1 d . . . . .
N4 N 0.8053(2) 0.3478(2) 0.6840(2) 0.0487(10) Uani 1 1 d . . . . .
N3 N 0.5401(2) 0.4884(2) 0.7562(2) 0.0508(10) Uani 1 1 d . . . . .
N11 N 0.4698(2) 0.4192(2) 0.8755(3) 0.0564(11) Uani 1 1 d . . . . .
N12 N 0.7359(2) 0.2788(2) 0.9550(2) 0.0578(12) Uani 1 1 d . . . . .
F7 F 0.6571(2) 0.6430(2) 0.8465(3) 0.0976(14) Uani 1 1 d . . . . .
N8 N 1.0983(2) 0.0022(2) 0.7021(2) 0.0519(11) Uani 1 1 d . . . . .
N9 N 0.3445(2) 0.4424(2) 0.8231(2) 0.0539(11) Uani 1 1 d . . . . .
N1 N 0.4461(2) 0.5353(2) 0.8371(3) 0.0579(12) Uani 1 1 d . . . . .
N7 N 1.1265(3) 0.0101(2) 0.5911(3) 0.0609(12) Uani 1 1 d . . . . .
H7 H 1.1333 0.0250 0.5503 0.073 Uiso 1 1 calc R . . . .
F4 F 0.4459(3) 0.1134(3) 0.8899(3) 0.1127(18) Uani 1 1 d . . . . .
N10 N 0.2775(3) 0.4086(3) 0.9090(3) 0.0634(13) Uani 1 1 d . . . . .
H10 H 0.2653 0.3934 0.9486 0.076 Uiso 1 1 calc R . . . .
N2 N 0.5120(3) 0.6115(2) 0.8692(3) 0.0641(13) Uani 1 1 d . . . . .
H2 H 0.5468 0.6367 0.8713 0.077 Uiso 1 1 calc R . . . .
C35 C 0.6673(3) 0.2811(3) 0.9418(3) 0.0550(14) Uani 1 1 d . . . . .
C15 C 0.9568(3) 0.2501(3) 0.7202(3) 0.0470(11) Uani 1 1 d . . . . .
F8 F 0.7136(3) 0.5544(3) 0.8553(3) 0.1160(17) Uani 1 1 d . . . . .
C13 C 0.8924(3) 0.2768(2) 0.6857(3) 0.0467(11) Uani 1 1 d . . . . .
C20 C 0.9785(3) 0.1925(2) 0.7043(3) 0.0467(11) Uani 1 1 d . . . . .
H20 H 0.9537 0.1709 0.6705 0.056 Uiso 1 1 calc R . . . .
C17 C 1.0548(3) 0.2567(3) 0.8033(3) 0.0559(14) Uani 1 1 d . . . . .
H17 H 1.0804 0.2782 0.8367 0.067 Uiso 1 1 calc R . . . .
C19 C 1.0369(3) 0.1682(2) 0.7390(3) 0.0462(11) Uani 1 1 d . . . . .
C16 C 0.9966(3) 0.2823(3) 0.7698(3) 0.0498(12) Uani 1 1 d . . . . .
H16 H 0.9836 0.3210 0.7800 0.060 Uiso 1 1 calc R . . . .
C8 C 0.6831(3) 0.4012(3) 0.6197(3) 0.0535(13) Uani 1 1 d . . . . .
H8 H 0.7149 0.3821 0.5893 0.064 Uiso 1 1 calc R . . . .
C22 C 1.1019(3) 0.0387(3) 0.6477(3) 0.0517(13) Uani 1 1 d . . . . .
C18 C 1.0760(3) 0.1996(3) 0.7884(3) 0.0521(13) Uani 1 1 d . . . . .
H18 H 1.1156 0.1828 0.8111 0.062 Uiso 1 1 calc R . . . .
C11 C 0.7496(3) 0.3582(3) 0.7220(3) 0.0520(12) Uani 1 1 d . . . . .
C5 C 0.5883(3) 0.4586(2) 0.7086(3) 0.0483(12) Uani 1 1 d . . . . .
C3 C 0.5078(3) 0.5647(3) 0.8261(3) 0.0570(14) Uani 1 1 d . . . . .
C4 C 0.5593(3) 0.5387(3) 0.7779(3) 0.0556(14) Uani 1 1 d . . . . .
H4 H 0.6022 0.5571 0.7643 0.067 Uiso 1 1 calc R . . . .
C29 C 0.5417(3) 0.4089(3) 0.9029(3) 0.0571(14) Uani 1 1 d . . . . .
C9 C 0.6912(3) 0.3948(3) 0.6917(3) 0.0515(12) Uani 1 1 d . . . . .
C34 C 0.5674(3) 0.3521(3) 0.9093(3) 0.0531(13) Uani 1 1 d . . . . .
H34 H 0.5386 0.3206 0.8951 0.064 Uiso 1 1 calc R . . . .
C10 C 0.6424(3) 0.4235(3) 0.7361(3) 0.0522(12) Uani 1 1 d . . . . .
H10A H 0.6464 0.4189 0.7843 0.063 Uiso 1 1 calc R . . . .
C7 C 0.6284(3) 0.4353(3) 0.5936(3) 0.0608(15) Uani 1 1 d . . . . .
H7A H 0.6231 0.4389 0.5453 0.073 Uiso 1 1 calc R . . . .
C25 C 0.2733(3) 0.4478(3) 0.8050(3) 0.0623(15) Uani 1 1 d . . . . .
H25 H 0.2561 0.4632 0.7630 0.075 Uiso 1 1 calc R . . . .
F5 F 0.7739(3) 0.6362(3) 0.8779(4) 0.140(2) Uani 1 1 d . . . . .
C21 C 1.0805(3) 0.0983(3) 0.6591(3) 0.0541(13) Uani 1 1 d . . . . .
H21 H 1.0817 0.1268 0.6241 0.065 Uiso 1 1 calc R . . . .
C33 C 0.6369(3) 0.3415(3) 0.9373(3) 0.0569(14) Uani 1 1 d . . . . .
C6 C 0.5805(3) 0.4649(3) 0.6372(3) 0.0569(14) Uani 1 1 d . . . . .
H6 H 0.5439 0.4884 0.6187 0.068 Uiso 1 1 calc R . . . .
C28 C 0.4160(3) 0.4054(3) 0.9160(3) 0.0575(14) Uani 1 1 d . . . . .
H28 H 0.4221 0.3887 0.9601 0.069 Uiso 1 1 calc R . . . .
C14 C 0.8645(3) 0.2526(3) 0.6173(3) 0.0568(13) Uani 1 1 d . . . . .
H14A H 0.8317 0.2206 0.6264 0.085 Uiso 1 1 calc GR . . . .
H14B H 0.9046 0.2386 0.5898 0.085 Uiso 1 1 calc GR . . . .
H14C H 0.8395 0.2831 0.5922 0.085 Uiso 1 1 calc GR . . . .
C24 C 1.1207(3) -0.0520(3) 0.6796(3) 0.0567(14) Uani 1 1 d . . . . .
H24 H 1.1234 -0.0862 0.7063 0.068 Uiso 1 1 calc R . . . .
C32 C 0.6792(3) 0.3898(3) 0.9575(3) 0.0601(15) Uani 1 1 d . . . . .
H32 H 0.7253 0.3834 0.9760 0.072 Uiso 1 1 calc R . . . .
C27 C 0.3460(3) 0.4184(3) 0.8861(3) 0.0600(15) Uani 1 1 d . . . . .
C23 C 1.1385(4) -0.0464(3) 0.6101(4) 0.0645(16) Uani 1 1 d . . . . .
H23 H 1.1558 -0.0763 0.5811 0.077 Uiso 1 1 calc R . . . .
C36 C 0.6189(3) 0.2298(3) 0.9267(3) 0.0622(15) Uani 1 1 d . . . . .
H36A H 0.6103 0.2273 0.8772 0.093 Uiso 1 1 calc GR . . . .
H36B H 0.5735 0.2348 0.9507 0.093 Uiso 1 1 calc GR . . . .
H36C H 0.6419 0.1942 0.9425 0.093 Uiso 1 1 calc GR . . . .
C30 C 0.5835(3) 0.4568(3) 0.9228(3) 0.0592(15) Uani 1 1 d . . . . .
H30 H 0.5657 0.4950 0.9180 0.071 Uiso 1 1 calc R . . . .
C31 C 0.6541(3) 0.4466(3) 0.9507(3) 0.0658(16) Uani 1 1 d . . . . .
H31 H 0.6831 0.4781 0.9642 0.079 Uiso 1 1 calc R . . . .
C26 C 0.2316(3) 0.4270(3) 0.8582(4) 0.0690(17) Uani 1 1 d . . . . .
H26 H 0.1811 0.4257 0.8594 0.083 Uiso 1 1 calc R . . . .
C1 C 0.4097(3) 0.5639(3) 0.8879(3) 0.0642(16) Uani 1 1 d . . . . .
H1 H 0.3645 0.5534 0.9058 0.077 Uiso 1 1 calc R . . . .
C2 C 0.4508(4) 0.6112(3) 0.9088(4) 0.0680(17) Uani 1 1 d . . . . .
H2A H 0.4388 0.6381 0.9436 0.082 Uiso 1 1 calc R . . . .
F6 F 0.6852(5) 0.6053(4) 0.9509(3) 0.190(4) Uani 1 1 d . . . . .
F2 F 0.4892(3) 0.0592(4) 0.9785(4) 0.153(3) Uani 1 1 d . . . . .
C12 C 0.7394(4) 0.3336(4) 0.7943(3) 0.0727(19) Uani 1 1 d . . . . .
H12A H 0.7748 0.3033 0.8027 0.109 Uiso 1 1 calc GR . . . .
H12B H 0.6914 0.3172 0.7983 0.109 Uiso 1 1 calc GR . . . .
H12C H 0.7452 0.3645 0.8282 0.109 Uiso 1 1 calc GR . . . .
F1 F 0.4678(6) 0.1521(5) 0.9982(6) 0.215(5) Uani 1 1 d . . . . .
C39 C 0.2500 0.2500 0.8033(11) 0.052(4) Uani 0.5 2 d S T P . .
N14 N 0.2500 0.2500 0.8605(10) 0.075(5) Uani 0.5 2 d S T P . .
C40 C 0.2500 0.2500 0.7284(9) 0.058(4) Uani 0.5 2 d S T P . .
H40A H 0.2962 0.2637 0.7117 0.087 Uiso 0.5 1 calc GR . . A -1
H40B H 0.2123 0.2756 0.7117 0.087 Uiso 0.5 1 calc GR . . A -1
H40C H 0.2415 0.2107 0.7117 0.087 Uiso 0.5 1 calc GR . . A -1
C37 C 0.4123(6) 0.2685(7) 1.0315(7) 0.060(3) Uani 0.5 1 d . . . . .
B2 B 0.7064(4) 0.6096(5) 0.8850(5) 0.078(2) Uani 1 1 d . . . . .
N13 N 0.4554(8) 0.2877(4) 1.0371(7) 0.077(3) Uani 0.5 1 d . . . . .
B1 B 0.4434(5) 0.1075(5) 0.9592(6) 0.091(3) Uani 1 1 d . . . . .
C38 C 0.3430(8) 0.2376(8) 1.0236(13) 0.110(7) Uani 0.5 1 d . . . . .
H38A H 0.3490 0.2048 0.9925 0.166 Uiso 0.5 1 calc GR . . . .
H38B H 0.3074 0.2642 1.0047 0.166 Uiso 0.5 1 calc GR . . . .
H38C H 0.3270 0.2237 1.0686 0.166 Uiso 0.5 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N6 2.003(5) 2_655 ?
Fe01 N3 2.005(4) . ?
Fe01 N11 2.015(5) . ?
Fe01 N8 1.958(5) 2_655 ?
Fe01 N9 1.960(5) . ?
Fe01 N1 1.948(5) . ?
N6 Fe01 2.003(5) 2_655 ?
N6 C19 1.434(7) . ?
N6 C21 1.300(7) . ?
N5 N4 1.401(6) . ?
N5 C13 1.277(7) . ?
F3 B1 1.401(10) . ?
N4 C11 1.276(7) . ?
N3 C5 1.438(7) . ?
N3 C4 1.264(8) . ?
N11 C29 1.440(7) . ?
N11 C28 1.293(7) . ?
N12 N12 1.406(10) 2_655 ?
N12 C35 1.289(7) . ?
F7 B2 1.392(10) . ?
N8 Fe01 1.958(5) 2_655 ?
N8 C22 1.330(7) . ?
N8 C24 1.365(7) . ?
N9 C25 1.359(7) . ?
N9 C27 1.321(8) . ?
N1 C3 1.333(8) . ?
N1 C1 1.345(8) . ?
N7 H7 0.8600 . ?
N7 C22 1.339(7) . ?
N7 C23 1.351(8) . ?
F4 B1 1.331(12) . ?
N10 H10 0.8600 . ?
N10 C27 1.353(7) . ?
N10 C26 1.352(8) . ?
N2 H2 0.8600 . ?
N2 C3 1.345(8) . ?
N2 C2 1.356(8) . ?
C35 C33 1.483(9) . ?
C35 C36 1.492(9) . ?
C15 C13 1.484(7) . ?
C15 C20 1.399(8) . ?
C15 C16 1.402(7) . ?
F8 B2 1.381(11) . ?
C13 C14 1.505(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.377(8) . ?
C17 C18 1.381(9) . ?
C19 C18 1.383(8) . ?
C16 H16 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.391(8) . ?
C8 C7 1.364(8) . ?
C22 C21 1.425(8) . ?
C18 H18 0.9300 . ?
C11 C9 1.475(8) . ?
C11 C12 1.501(8) . ?
C5 C10 1.379(8) . ?
C5 C6 1.378(8) . ?
C3 C4 1.445(8) . ?
C4 H4 0.9300 . ?
C29 C34 1.379(9) . ?
C29 C30 1.384(9) . ?
C9 C10 1.395(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.407(7) . ?
C10 H10A 0.9300 . ?
C7 H7A 0.9300 . ?
C7 C6 1.384(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.357(9) . ?
F5 B2 1.387(10) . ?
C21 H21 0.9300 . ?
C33 C32 1.398(9) . ?
C6 H6 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.439(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.373(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.373(10) . ?
C23 H23 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.423(8) . ?
C31 H31 0.9300 . ?
C26 H26 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.371(10) . ?
C2 H2A 0.9300 . ?
F6 B2 1.320(11) . ?
F2 B1 1.431(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
F1 B1 1.336(13) . ?
C39 N14 1.09(2) . ?
C39 C40 1.43(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C37 N13 0.911(15) . ?
C37 C38 1.46(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Fe01 N3 94.34(19) 2_655 . ?
N6 Fe01 N11 98.2(2) 2_655 . ?
N3 Fe01 N11 98.92(18) . . ?
N8 Fe01 N6 80.67(19) 2_655 2_655 ?
N8 Fe01 N3 88.12(19) 2_655 . ?
N8 Fe01 N11 172.94(19) 2_655 . ?
N8 Fe01 N9 92.62(19) 2_655 . ?
N9 Fe01 N6 92.51(19) . 2_655 ?
N9 Fe01 N3 173.1(2) . . ?
N9 Fe01 N11 80.45(19) . . ?
N1 Fe01 N6 171.9(2) . 2_655 ?
N1 Fe01 N3 80.4(2) . . ?
N1 Fe01 N11 88.7(2) . . ?
N1 Fe01 N8 93.0(2) . 2_655 ?
N1 Fe01 N9 92.8(2) . . ?
C19 N6 Fe01 127.4(4) . 2_655 ?
C21 N6 Fe01 114.7(4) . 2_655 ?
C21 N6 C19 117.9(5) . . ?
C13 N5 N4 116.0(4) . . ?
C11 N4 N5 115.0(4) . . ?
C5 N3 Fe01 126.4(4) . . ?
C4 N3 Fe01 116.1(4) . . ?
C4 N3 C5 117.3(5) . . ?
C29 N11 Fe01 128.3(4) . . ?
C28 N11 Fe01 114.8(4) . . ?
C28 N11 C29 116.5(5) . . ?
C35 N12 N12 113.4(6) . 2_655 ?
C22 N8 Fe01 113.1(4) . 2_655 ?
C22 N8 C24 107.5(5) . . ?
C24 N8 Fe01 139.2(4) . 2_655 ?
C25 N9 Fe01 140.0(4) . . ?
C27 N9 Fe01 113.2(4) . . ?
C27 N9 C25 106.8(5) . . ?
C3 N1 Fe01 113.2(4) . . ?
C3 N1 C1 107.2(6) . . ?
C1 N1 Fe01 138.9(5) . . ?
C22 N7 H7 126.3 . . ?
C22 N7 C23 107.4(5) . . ?
C23 N7 H7 126.3 . . ?
C27 N10 H10 126.3 . . ?
C26 N10 H10 126.3 . . ?
C26 N10 C27 107.4(5) . . ?
C3 N2 H2 126.6 . . ?
C3 N2 C2 106.9(6) . . ?
C2 N2 H2 126.6 . . ?
N12 C35 C33 114.6(6) . . ?
N12 C35 C36 126.2(6) . . ?
C33 C35 C36 119.1(5) . . ?
C20 C15 C13 120.8(5) . . ?
C20 C15 C16 119.0(5) . . ?
C16 C15 C13 120.2(5) . . ?
N5 C13 C15 115.6(5) . . ?
N5 C13 C14 123.9(5) . . ?
C15 C13 C14 120.5(5) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.4(5) . . ?
C19 C20 H20 120.3 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.3(5) . . ?
C18 C17 H17 119.4 . . ?
C20 C19 N6 119.3(5) . . ?
C20 C19 C18 121.8(5) . . ?
C18 C19 N6 118.9(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(5) . . ?
N8 C22 N7 110.1(5) . . ?
N8 C22 C21 117.4(5) . . ?
N7 C22 C21 132.5(6) . . ?
C17 C18 C19 118.5(5) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N4 C11 C9 117.7(5) . . ?
N4 C11 C12 123.7(5) . . ?
C9 C11 C12 118.6(5) . . ?
C10 C5 N3 118.4(5) . . ?
C6 C5 N3 120.9(5) . . ?
C6 C5 C10 120.7(5) . . ?
N1 C3 N2 110.3(5) . . ?
N1 C3 C4 117.0(6) . . ?
N2 C3 C4 132.4(6) . . ?
N3 C4 C3 113.3(5) . . ?
N3 C4 H4 123.4 . . ?
C3 C4 H4 123.4 . . ?
C34 C29 N11 119.9(5) . . ?
C34 C29 C30 121.3(5) . . ?
C30 C29 N11 118.8(6) . . ?
C8 C9 C11 121.6(5) . . ?
C8 C9 C10 118.8(5) . . ?
C10 C9 C11 119.5(5) . . ?
C29 C34 H34 119.8 . . ?
C29 C34 C33 120.4(6) . . ?
C33 C34 H34 119.8 . . ?
C5 C10 C9 120.2(5) . . ?
C5 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C8 C7 H7A 119.2 . . ?
C8 C7 C6 121.6(6) . . ?
C6 C7 H7A 119.2 . . ?
N9 C25 H25 125.6 . . ?
C26 C25 N9 108.8(6) . . ?
C26 C25 H25 125.6 . . ?
N6 C21 C22 114.0(5) . . ?
N6 C21 H21 123.0 . . ?
C22 C21 H21 123.0 . . ?
C34 C33 C35 121.5(6) . . ?
C32 C33 C35 120.0(5) . . ?
C32 C33 C34 118.4(6) . . ?
C5 C6 C7 118.7(5) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
N11 C28 H28 123.3 . . ?
N11 C28 C27 113.5(5) . . ?
C27 C28 H28 123.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N8 C24 H24 126.5 . . ?
N8 C24 C23 107.0(6) . . ?
C23 C24 H24 126.5 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.5(5) . . ?
C31 C32 H32 119.3 . . ?
N9 C27 N10 110.0(5) . . ?
N9 C27 C28 117.7(5) . . ?
N10 C27 C28 132.3(6) . . ?
N7 C23 C24 107.9(5) . . ?
N7 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.8(6) . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 119.7(6) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
N10 C26 C25 107.0(5) . . ?
N10 C26 H26 126.5 . . ?
C25 C26 H26 126.5 . . ?
N1 C1 H1 125.9 . . ?
N1 C1 C2 108.2(6) . . ?
C2 C1 H1 125.9 . . ?
N2 C2 C1 107.4(6) . . ?
N2 C2 H2A 126.3 . . ?
C1 C2 H2A 126.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N14 C39 C40 180.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N13 C37 C38 179(2) . . ?
F8 B2 F7 109.8(7) . . ?
F8 B2 F5 105.6(7) . . ?
F5 B2 F7 107.1(8) . . ?
F6 B2 F7 110.6(7) . . ?
F6 B2 F8 110.6(9) . . ?
F6 B2 F5 112.9(9) . . ?
F3 B1 F2 102.8(8) . . ?
F4 B1 F3 110.4(7) . . ?
F4 B1 F2 108.3(9) . . ?
F4 B1 F1 117.8(10) . . ?
F1 B1 F3 112.4(9) . . ?
F1 B1 F2 103.8(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1536592'
_audit_update_record             
;
2018-05-10 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_audit_creation_date             2018-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H72 Fe2 N18, C H Cl3, O, 2(C2 H3 N), 4(B F4)'
_chemical_formula_sum            'C89 H79 B4 Cl3 F16 Fe2 N20 O'
_chemical_formula_weight         2010.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.8736(8)
_cell_length_b                   28.1738(6)
_cell_length_c                   14.1358(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.960(2)
_cell_angle_gamma                90
_cell_volume                     10064.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6897
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.6688
_cell_measurement_theta_min      3.1345
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic pale green'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19623
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.832
_diffrn_reflns_theta_min         3.137
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7851
_reflns_number_total             9886
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.022
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.037
_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)+(0.1673P)²+22.7045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2326
_refine_ls_wR_factor_ref         0.2501
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H14A,H14B,H14C} of C14
 At 1.5 times of:
  {H43A,H43B,H43C} of C43, {H44A,H44B,H44C} of C44, {H17A,H17B,H17C} of C17,
  {H15A,H15B,H15C} of C15
2. Restrained distances
 Cl2-C46 = C46-Cl1 = C46-Cl3
 1.78412 with sigma of 0.02
3. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) O1(0.5) C46(0.5) H46(0.5) C13(0.5)
 C13A(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 H15C(0.5) F1(0.75) F2(0.75) F3(0.75) F4(0.75) B1(0.75) F1A(0.25) F3A(0.25)
 F2A(0.25) F4A(0.25) B1A(0.25)
4.a Riding coordinates:
 C14(H14A,H14B,H14C)
4.b Ternary CH refined with riding coordinates:
 C46(H46)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C37(H37),
 C39(H39), C40(H40), C41(H41)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.27727(2) 0.10466(2) 0.16775(4) 0.02193(18) Uani 1 1 d . . . . .
Cl1 Cl 0.10098(12) 0.23233(14) -0.4675(3) 0.0720(9) Uani 0.5 1 d D . P A 1
Cl2 Cl 0.09127(16) 0.13565(15) -0.4599(3) 0.0848(11) Uani 0.5 1 d D . P A 1
Cl3 Cl 0.15793(18) 0.1924(3) -0.5714(5) 0.190(4) Uani 0.5 1 d D . P A 1
O1 O 0.1022(4) 0.1284(3) -0.5595(6) 0.071(3) Uani 0.5 1 d . . P B 2
N1 N 0.33898(13) 0.13618(11) 0.1595(3) 0.0262(7) Uani 1 1 d . . . . .
N2 N 0.26495(12) 0.08555(11) 0.0246(2) 0.0244(6) Uani 1 1 d . . . . .
N3 N 0.05848(15) 0.03883(12) -0.3389(3) 0.0356(8) Uani 1 1 d . . . . .
N4 N 0.01591(14) 0.06044(12) -0.4187(3) 0.0298(7) Uani 1 1 d . . . . .
N5 N -0.22013(13) 0.06405(11) -0.6698(2) 0.0241(6) Uani 1 1 d . . . . .
N6 N -0.31819(13) 0.04497(11) -0.7189(2) 0.0263(7) Uani 1 1 d . . . . .
N7 N 0.29321(13) 0.12861(11) 0.3089(3) 0.0270(7) Uani 1 1 d . . . . .
N8 N 0.23530(12) 0.16454(11) 0.1290(2) 0.0241(6) Uani 1 1 d . . . . .
N9 N 0.02745(12) 0.21270(11) -0.2348(3) 0.0270(7) Uani 1 1 d . . . . .
C1 C 0.37741(16) 0.16181(13) 0.2336(3) 0.0307(8) Uani 1 1 d . . . . .
H1 H 0.3746 0.1686 0.2954 0.037 Uiso 1 1 calc R . . . .
C46 C 0.1351(5) 0.1813(4) -0.4769(15) 0.114(8) Uani 0.5 1 d D . P A 1
H46 H 0.1671 0.1806 -0.4112 0.137 Uiso 0.5 1 calc R . P A 1
C2 C 0.42098(16) 0.17836(14) 0.2200(4) 0.0345(9) Uani 1 1 d . . . . .
H2 H 0.4472 0.1955 0.2728 0.041 Uiso 1 1 calc R . . . .
C3 C 0.42529(17) 0.16928(16) 0.1283(4) 0.0392(10) Uani 1 1 d . . . . .
H3 H 0.4542 0.1805 0.1184 0.047 Uiso 1 1 calc R . . . .
C4 C 0.38599(17) 0.14326(16) 0.0508(4) 0.0369(9) Uani 1 1 d . . . . .
H4 H 0.3879 0.1367 -0.0120 0.044 Uiso 1 1 calc R . . . .
C5 C 0.34396(16) 0.12732(14) 0.0696(3) 0.0287(8) Uani 1 1 d . . . . .
C6 C 0.30112(16) 0.09868(14) -0.0043(3) 0.0293(8) Uani 1 1 d . . . . .
H6 H 0.2998 0.0903 -0.0689 0.035 Uiso 1 1 calc R . . . .
C7 C 0.22391(15) 0.05494(13) -0.0460(3) 0.0244(7) Uani 1 1 d . . . . .
C8 C 0.23151(17) 0.00626(15) -0.0374(3) 0.0331(9) Uani 1 1 d . . . . .
H8 H 0.2628 -0.0065 0.0121 0.040 Uiso 1 1 calc R . . . .
C9 C 0.19141(18) -0.02344(14) -0.1043(3) 0.0339(9) Uani 1 1 d . . . . .
H9 H 0.1956 -0.0562 -0.0976 0.041 Uiso 1 1 calc R . . . .
C10 C 0.14585(15) -0.00476(14) -0.1800(3) 0.0273(8) Uani 1 1 d . . . . .
H10 H 0.1196 -0.0249 -0.2246 0.033 Uiso 1 1 calc R . . . .
C11 C 0.13886(16) 0.04412(15) -0.1899(3) 0.0333(9) Uani 1 1 d . . . . .
C12 C 0.17842(16) 0.07413(14) -0.1211(3) 0.0328(9) Uani 1 1 d . . . . .
H12 H 0.1739 0.1069 -0.1264 0.039 Uiso 1 1 calc R . . . .
C13 C 0.0948(4) 0.0673(4) -0.2882(8) 0.022(2) Uani 0.5 1 d . . P C 2
C13A C 0.0863(4) 0.0610(4) -0.2574(9) 0.025(2) Uani 0.5 1 d . . P C 1
C14 C 0.0967(4) 0.1178(3) -0.3167(8) 0.046(3) Uani 0.5 1 d . . P C 2
H14A H 0.0688 0.1238 -0.3844 0.056 Uiso 0.5 1 d R . P C 2
H14B H 0.1302 0.1243 -0.3179 0.056 Uiso 0.5 1 d R . P C 2
H14C H 0.0922 0.1379 -0.2662 0.056 Uiso 0.5 1 d R . P C 2
C15 C 0.0637(4) 0.1049(3) -0.2318(7) 0.0366(19) Uani 0.5 1 d . . P C 1
H15A H 0.0695 0.1316 -0.2680 0.055 Uiso 0.5 1 calc GR . P C 1
H15B H 0.0807 0.1106 -0.1579 0.055 Uiso 0.5 1 calc GR . P C 1
H15C H 0.0264 0.1008 -0.2530 0.055 Uiso 0.5 1 calc GR . P C 1
C16 C -0.02873(15) 0.03980(13) -0.4493(3) 0.0260(8) Uani 1 1 d . . . . .
C17 C -0.03901(16) -0.00425(15) -0.4005(3) 0.0312(8) Uani 1 1 d . . . . .
H17A H -0.0507 0.0045 -0.3480 0.047 Uiso 1 1 calc GR . . . .
H17B H -0.0070 -0.0225 -0.3693 0.047 Uiso 1 1 calc GR . . . .
H17C H -0.0659 -0.0229 -0.4532 0.047 Uiso 1 1 calc GR . . . .
C18 C -0.07290(16) 0.06303(13) -0.5384(3) 0.0258(7) Uani 1 1 d . . . . .
C19 C -0.06135(16) 0.09636(13) -0.6003(3) 0.0258(7) Uani 1 1 d . . . . .
H19 H -0.0263 0.1032 -0.5859 0.031 Uiso 1 1 calc R . . . .
C20 C -0.10163(16) 0.11893(13) -0.6820(3) 0.0271(8) Uani 1 1 d . . . . .
H20 H -0.0936 0.1406 -0.7228 0.033 Uiso 1 1 calc R . . . .
C21 C -0.15420(16) 0.10935(13) -0.7035(3) 0.0254(8) Uani 1 1 d . . . . .
H21 H -0.1813 0.1251 -0.7576 0.030 Uiso 1 1 calc R . . . .
C22 C -0.16601(15) 0.07617(13) -0.6440(3) 0.0241(7) Uani 1 1 d . . . . .
C23 C -0.12562(15) 0.05300(12) -0.5622(3) 0.0240(7) Uani 1 1 d . . . . .
H23 H -0.1339 0.0306 -0.5230 0.029 Uiso 1 1 calc R . . . .
C24 C -0.23307(16) 0.02008(13) -0.6929(3) 0.0260(8) Uani 1 1 d . . . . .
H24 H -0.2084 -0.0023 -0.6922 0.031 Uiso 1 1 calc R . . . .
C25 C -0.28751(16) 0.00707(13) -0.7197(3) 0.0258(8) Uani 1 1 d . . . . .
C26 C -0.30707(17) -0.03876(14) -0.7426(3) 0.0325(9) Uani 1 1 d . . . . .
H26 H -0.2850 -0.0637 -0.7412 0.039 Uiso 1 1 calc R . . . .
C27 C -0.35994(19) -0.04672(15) -0.7676(4) 0.0380(10) Uani 1 1 d . . . . .
H27 H -0.3740 -0.0772 -0.7824 0.046 Uiso 1 1 calc R . . . .
C28 C -0.39153(18) -0.00851(16) -0.7702(4) 0.0387(10) Uani 1 1 d . . . . .
H28 H -0.4275 -0.0130 -0.7890 0.046 Uiso 1 1 calc R . . . .
C29 C -0.36964(16) 0.03643(14) -0.7449(3) 0.0312(8) Uani 1 1 d . . . . .
H29 H -0.3914 0.0616 -0.7459 0.037 Uiso 1 1 calc R . . . .
C30 C 0.32094(18) 0.10710(15) 0.4004(3) 0.0334(9) Uani 1 1 d . . . . .
H30 H 0.3361 0.0777 0.4005 0.040 Uiso 1 1 calc R . . . .
C31 C 0.3278(2) 0.12712(17) 0.4949(3) 0.0393(10) Uani 1 1 d . . . . .
H31 H 0.3475 0.1113 0.5571 0.047 Uiso 1 1 calc R . . . .
C32 C 0.3052(2) 0.17081(16) 0.4965(3) 0.0397(10) Uani 1 1 d . . . . .
H32 H 0.3092 0.1845 0.5592 0.048 Uiso 1 1 calc R . . . .
C33 C 0.27655(18) 0.19355(15) 0.4027(3) 0.0350(9) Uani 1 1 d . . . . .
H33 H 0.2612 0.2230 0.4012 0.042 Uiso 1 1 calc R . . . .
C34 C 0.27116(16) 0.17168(13) 0.3108(3) 0.0276(8) Uani 1 1 d . . . . .
C35 C 0.23931(15) 0.19042(13) 0.2075(3) 0.0264(8) Uani 1 1 d . . . . .
H35 H 0.2226 0.2197 0.1981 0.032 Uiso 1 1 calc R . . . .
C36 C 0.20136(15) 0.18247(12) 0.0268(3) 0.0236(7) Uani 1 1 d . . . . .
C37 C 0.14734(15) 0.18729(13) -0.0018(3) 0.0268(8) Uani 1 1 d . . . . .
H37 H 0.1334 0.1794 0.0455 0.032 Uiso 1 1 calc R . . . .
C38 C 0.11364(15) 0.20394(13) -0.1015(3) 0.0251(7) Uani 1 1 d . . . . .
C39 C 0.13627(15) 0.21588(13) -0.1705(3) 0.0256(7) Uani 1 1 d . . . . .
H39 H 0.1148 0.2267 -0.2372 0.031 Uiso 1 1 calc R . . . .
C40 C 0.19003(16) 0.21165(13) -0.1400(3) 0.0284(8) Uani 1 1 d . . . . .
H40 H 0.2044 0.2202 -0.1862 0.034 Uiso 1 1 calc R . . . .
C41 C 0.22325(16) 0.19478(12) -0.0414(3) 0.0269(8) Uani 1 1 d . . . . .
H41 H 0.2594 0.1918 -0.0216 0.032 Uiso 1 1 calc R . . . .
C42 C 0.05513(15) 0.20706(13) -0.1361(3) 0.0277(8) Uani 1 1 d . . . . .
C43 C 0.03275(18) 0.2013(2) -0.0574(4) 0.0458(12) Uani 1 1 d . . . . .
H43A H 0.0283 0.1681 -0.0477 0.069 Uiso 1 1 calc GR . . . .
H43B H -0.0009 0.2170 -0.0818 0.069 Uiso 1 1 calc GR . . . .
H43C H 0.0565 0.2150 0.0077 0.069 Uiso 1 1 calc GR . . . .
N10 N 0.3579(2) 0.00099(19) 0.0026(4) 0.0639(13) Uani 1 1 d . . . . .
C44 C 0.4575(4) 0.0114(6) 0.0690(11) 0.167(7) Uani 1 1 d . . . . .
H44A H 0.4734 -0.0183 0.0647 0.250 Uiso 1 1 calc GR . . . .
H44B H 0.4720 0.0219 0.1402 0.250 Uiso 1 1 calc GR . . . .
H44C H 0.4645 0.0346 0.0268 0.250 Uiso 1 1 calc GR . . . .
C45 C 0.4013(3) 0.0052(3) 0.0320(5) 0.0661(16) Uani 1 1 d . . . . .
F1 F 0.2525(2) 0.20286(16) -0.3208(4) 0.0570(13) Uani 0.75 1 d . . P D 1
F2 F 0.2437(2) 0.13483(16) -0.2449(4) 0.0563(11) Uani 0.75 1 d . . P D 1
F3 F 0.3013(2) 0.1929(2) -0.1500(4) 0.0595(14) Uani 0.75 1 d . . P D 1
F4 F 0.3182(2) 0.14815(17) -0.2670(5) 0.0652(14) Uani 0.75 1 d . . P D 1
B1 B 0.2792(4) 0.1688(3) -0.2471(7) 0.0396(16) Uani 0.75 1 d . . P D 1
F7 F 0.0444(4) 0.4018(2) -0.4189(7) 0.232(7) Uani 1 1 d . . . . .
F5 F -0.03155(17) 0.3882(2) -0.5544(4) 0.0942(15) Uani 1 1 d . . . . .
F6 F 0.0209(2) 0.32709(19) -0.4703(4) 0.1061(17) Uani 1 1 d . . . . .
F8 F 0.0428(3) 0.3733(4) -0.5720(8) 0.198(5) Uani 1 1 d . . . . .
B2 B 0.0194(3) 0.3730(4) -0.5029(7) 0.079(3) Uani 1 1 d . . . . .
F1A F 0.2896(10) 0.2130(6) -0.2987(13) 0.081(6) Uani 0.25 1 d . . P E 2
F3A F 0.3543(13) 0.1645(7) -0.226(2) 0.119(10) Uani 0.25 1 d . . P E 2
F2A F 0.3298(13) 0.2109(8) -0.1266(17) 0.117(10) Uani 0.25 1 d . . P E 2
F4A F 0.2853(12) 0.1497(7) -0.204(2) 0.103(8) Uani 0.25 1 d . . P E 2
B1A B 0.3165(18) 0.1846(9) -0.212(2) 0.065(10) Uani 0.25 1 d . . P E 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 N1 1.983(3) . ?
Fe1 N2 1.979(3) . ?
Fe1 N5 1.971(3) 2_554 ?
Fe1 N6 1.989(3) 2_554 ?
Fe1 N7 1.971(3) . ?
Fe1 N8 1.993(3) . ?
Cl1 C46 1.760(14) . ?
Cl2 C46 1.857(11) . ?
Cl3 C46 1.735(16) . ?
N1 C1 1.349(5) . ?
N1 C5 1.359(6) . ?
N2 C6 1.292(5) . ?
N2 C7 1.444(5) . ?
N3 N4 1.386(5) . ?
N3 C13 1.252(11) . ?
N3 C13A 1.251(12) . ?
N4 C16 1.272(5) . ?
N5 Fe1 1.971(3) 2_554 ?
N5 C22 1.435(5) . ?
N5 C24 1.293(5) . ?
N6 Fe1 1.989(3) 2_554 ?
N6 C25 1.371(5) . ?
N6 C29 1.343(5) . ?
N7 C30 1.339(5) . ?
N7 C34 1.365(5) . ?
N8 C35 1.292(5) . ?
N8 C36 1.444(5) . ?
N9 N9 1.404(6) 2_554 ?
N9 C42 1.288(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(6) . ?
C46 H46 0.9800 . ?
C2 H2 0.9300 . ?
C2 C3 1.375(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(6) . ?
C5 C6 1.454(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(6) . ?
C7 C12 1.376(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(6) . ?
C11 C12 1.404(5) . ?
C11 C13 1.558(11) . ?
C11 C13A 1.450(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.487(14) . ?
C13A C15 1.502(14) . ?
C14 H14A 0.9598 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9599 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.505(6) . ?
C16 C18 1.490(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.410(5) . ?
C18 C23 1.391(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(6) . ?
C22 C23 1.390(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.448(6) . ?
C25 C26 1.386(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.388(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(6) . ?
C34 C35 1.451(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.391(6) . ?
C36 C41 1.385(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.404(5) . ?
C38 C39 1.407(6) . ?
C38 C42 1.495(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.392(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.496(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N10 C45 1.108(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C45 1.436(11) . ?
F1 B1 1.380(10) . ?
F2 B1 1.388(12) . ?
F3 B1 1.418(11) . ?
F4 B1 1.362(9) . ?
F7 B2 1.361(12) . ?
F5 B2 1.362(9) . ?
F6 B2 1.369(11) . ?
F8 B2 1.383(12) . ?
F1A B1A 1.39(3) . ?
F3A B1A 1.29(4) . ?
F2A B1A 1.33(4) . ?
F4A B1A 1.35(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N6 91.22(13) . 2_554 ?
N1 Fe1 N8 91.61(13) . . ?
N2 Fe1 N1 80.92(13) . . ?
N2 Fe1 N6 88.11(13) . 2_554 ?
N2 Fe1 N8 96.96(13) . . ?
N5 Fe1 N1 170.88(13) 2_554 . ?
N5 Fe1 N2 93.71(13) 2_554 . ?
N5 Fe1 N6 81.20(13) 2_554 2_554 ?
N5 Fe1 N8 96.37(13) 2_554 . ?
N6 Fe1 N8 174.54(14) 2_554 . ?
N7 Fe1 N1 94.34(14) . . ?
N7 Fe1 N2 174.82(13) . . ?
N7 Fe1 N5 91.26(13) . 2_554 ?
N7 Fe1 N6 94.12(13) . 2_554 ?
N7 Fe1 N8 81.00(13) . . ?
C1 N1 Fe1 128.2(3) . . ?
C1 N1 C5 117.6(4) . . ?
C5 N1 Fe1 114.0(3) . . ?
C6 N2 Fe1 115.1(3) . . ?
C6 N2 C7 116.7(3) . . ?
C7 N2 Fe1 127.9(2) . . ?
C13 N3 N4 113.1(6) . . ?
C13A N3 N4 121.0(6) . . ?
C16 N4 N3 117.1(3) . . ?
C22 N5 Fe1 128.8(2) . 2_554 ?
C24 N5 Fe1 114.7(3) . 2_554 ?
C24 N5 C22 116.3(3) . . ?
C25 N6 Fe1 113.4(3) . 2_554 ?
C29 N6 Fe1 129.3(3) . 2_554 ?
C29 N6 C25 117.1(3) . . ?
C30 N7 Fe1 127.9(3) . . ?
C30 N7 C34 117.7(3) . . ?
C34 N7 Fe1 114.4(3) . . ?
C35 N8 Fe1 114.5(3) . . ?
C35 N8 C36 116.4(3) . . ?
C36 N8 Fe1 129.2(2) . . ?
C42 N9 N9 114.2(4) . 2_554 ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(4) . . ?
C2 C1 H1 119.1 . . ?
Cl1 C46 Cl2 98.6(7) . . ?
Cl1 C46 H46 104.5 . . ?
Cl2 C46 H46 104.5 . . ?
Cl3 C46 Cl1 107.2(8) . . ?
Cl3 C46 Cl2 134.5(10) . . ?
Cl3 C46 H46 104.5 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 C6 113.4(3) . . ?
C4 C5 C6 123.3(4) . . ?
N2 C6 C5 116.5(4) . . ?
N2 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
C8 C7 N2 118.9(3) . . ?
C12 C7 N2 120.1(3) . . ?
C12 C7 C8 120.9(4) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 C13 122.0(5) . . ?
C10 C11 C13A 116.8(5) . . ?
C12 C11 C13 117.3(5) . . ?
C12 C11 C13A 122.6(5) . . ?
C7 C12 C11 119.8(4) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N3 C13 C11 112.7(8) . . ?
N3 C13 C14 124.8(9) . . ?
C14 C13 C11 122.6(8) . . ?
N3 C13A C11 120.3(9) . . ?
N3 C13A C15 118.2(9) . . ?
C11 C13A C15 121.5(8) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13A C15 H15A 109.5 . . ?
C13A C15 H15B 109.5 . . ?
C13A C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 124.7(4) . . ?
N4 C16 C18 115.3(3) . . ?
C18 C16 C17 120.0(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C16 119.5(4) . . ?
C23 C18 C16 121.8(3) . . ?
C23 C18 C19 118.7(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 N5 119.9(3) . . ?
C21 C22 C23 120.3(4) . . ?
C23 C22 N5 119.7(3) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
N5 C24 H24 121.3 . . ?
N5 C24 C25 117.3(3) . . ?
C25 C24 H24 121.3 . . ?
N6 C25 C24 112.9(3) . . ?
N6 C25 C26 122.8(4) . . ?
C26 C25 C24 124.2(4) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(4) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.7(4) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
N6 C29 C28 122.5(4) . . ?
N6 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
N7 C30 H30 118.8 . . ?
N7 C30 C31 122.3(4) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.6(4) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(4) . . ?
C34 C33 H33 120.6 . . ?
N7 C34 C33 122.8(4) . . ?
N7 C34 C35 113.1(3) . . ?
C33 C34 C35 124.0(4) . . ?
N8 C35 C34 116.9(3) . . ?
N8 C35 H35 121.5 . . ?
C34 C35 H35 121.5 . . ?
C37 C36 N8 119.8(3) . . ?
C41 C36 N8 119.3(3) . . ?
C41 C36 C37 120.9(3) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 118.0(3) . . ?
C37 C38 C42 121.5(4) . . ?
C39 C38 C42 120.4(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(4) . . ?
C41 C40 H40 119.4 . . ?
C36 C41 C40 118.7(4) . . ?
C36 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
N9 C42 C38 115.7(4) . . ?
N9 C42 C43 124.9(4) . . ?
C38 C42 C43 119.4(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
N10 C45 C44 179.0(10) . . ?
F1 B1 F2 109.5(7) . . ?
F1 B1 F3 105.9(7) . . ?
F2 B1 F3 109.3(7) . . ?
F4 B1 F1 111.3(7) . . ?
F4 B1 F2 110.4(7) . . ?
F4 B1 F3 110.3(8) . . ?
F7 B2 F5 108.4(10) . . ?
F7 B2 F6 109.7(7) . . ?
F7 B2 F8 113.1(10) . . ?
F5 B2 F6 110.7(7) . . ?
F5 B2 F8 108.4(7) . . ?
F6 B2 F8 106.6(10) . . ?
F3A B1A F1A 107(2) . . ?
F3A B1A F2A 117(4) . . ?
F3A B1A F4A 107(2) . . ?
F2A B1A F1A 108.7(18) . . ?
F2A B1A F4A 106(3) . . ?
F4A B1A F1A 111(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 N1 C1 C2 174.2(3) . . . . ?
Fe1 N1 C5 C4 -175.7(3) . . . . ?
Fe1 N1 C5 C6 3.3(4) . . . . ?
Fe1 N2 C6 C5 -2.9(5) . . . . ?
Fe1 N2 C7 C8 -84.1(4) . . . . ?
Fe1 N2 C7 C12 96.7(4) . . . . ?
Fe1 N5 C22 C21 -64.1(4) 2_554 . . . ?
Fe1 N5 C22 C23 118.7(3) 2_554 . . . ?
Fe1 N5 C24 C25 3.5(4) 2_554 . . . ?
Fe1 N6 C25 C24 -5.7(4) 2_554 . . . ?
Fe1 N6 C25 C26 173.5(3) 2_554 . . . ?
Fe1 N6 C29 C28 -173.8(3) 2_554 . . . ?
Fe1 N7 C30 C31 -177.6(4) . . . . ?
Fe1 N7 C34 C33 177.9(3) . . . . ?
Fe1 N7 C34 C35 1.4(4) . . . . ?
Fe1 N8 C35 C34 -2.7(4) . . . . ?
Fe1 N8 C36 C37 115.2(4) . . . . ?
Fe1 N8 C36 C41 -65.0(4) . . . . ?
N1 C1 C2 C3 1.0(6) . . . . ?
N1 C5 C6 N2 -0.3(5) . . . . ?
N2 C7 C8 C9 178.8(4) . . . . ?
N2 C7 C12 C11 179.6(4) . . . . ?
N3 N4 C16 C17 4.2(6) . . . . ?
N3 N4 C16 C18 -177.3(3) . . . . ?
N4 N3 C13 C11 172.2(5) . . . . ?
N4 N3 C13 C14 -7.7(13) . . . . ?
N4 N3 C13A C11 -161.1(6) . . . . ?
N4 N3 C13A C15 19.3(13) . . . . ?
N4 C16 C18 C19 17.5(5) . . . . ?
N4 C16 C18 C23 -162.2(4) . . . . ?
N5 C22 C23 C18 177.6(3) . . . . ?
N5 C24 C25 N6 1.6(5) . . . . ?
N5 C24 C25 C26 -177.7(4) . . . . ?
N6 C25 C26 C27 1.2(6) . . . . ?
N7 C30 C31 C32 0.4(7) . . . . ?
N7 C34 C35 N8 0.9(5) . . . . ?
N8 C36 C37 C38 -179.0(3) . . . . ?
N8 C36 C41 C40 179.5(3) . . . . ?
N9 N9 C42 C38 176.5(2) 2_554 . . . ?
N9 N9 C42 C43 -0.5(5) 2_554 . . . ?
C1 N1 C5 C4 -0.2(6) . . . . ?
C1 N1 C5 C6 178.8(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 N1 0.6(6) . . . . ?
C3 C4 C5 C6 -178.3(4) . . . . ?
C4 C5 C6 N2 178.7(4) . . . . ?
C5 N1 C1 C2 -0.7(5) . . . . ?
C6 N2 C7 C8 88.7(5) . . . . ?
C6 N2 C7 C12 -90.4(5) . . . . ?
C7 N2 C6 C5 -176.7(3) . . . . ?
C7 C8 C9 C10 2.3(7) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
C8 C9 C10 C11 -0.8(7) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C9 C10 C11 C13 165.8(6) . . . . ?
C9 C10 C11 C13A -168.7(6) . . . . ?
C10 C11 C12 C7 1.0(7) . . . . ?
C10 C11 C13 N3 20.1(11) . . . . ?
C10 C11 C13 C14 -160.1(8) . . . . ?
C10 C11 C13A N3 -36.0(12) . . . . ?
C10 C11 C13A C15 143.5(8) . . . . ?
C12 C7 C8 C9 -2.1(6) . . . . ?
C12 C11 C13 N3 -173.1(6) . . . . ?
C12 C11 C13 C14 6.8(12) . . . . ?
C12 C11 C13A N3 156.5(7) . . . . ?
C12 C11 C13A C15 -23.9(13) . . . . ?
C13 N3 N4 C16 -155.7(6) . . . . ?
C13 C11 C12 C7 -166.2(6) . . . . ?
C13A N3 N4 C16 -125.6(7) . . . . ?
C13A C11 C12 C7 168.2(7) . . . . ?
C16 C18 C19 C20 -178.9(3) . . . . ?
C16 C18 C23 C22 178.3(3) . . . . ?
C17 C16 C18 C19 -164.0(4) . . . . ?
C17 C16 C18 C23 16.4(5) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C18 C23 C22 -1.3(5) . . . . ?
C19 C20 C21 C22 -1.5(6) . . . . ?
C20 C21 C22 N5 -176.2(3) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C21 C22 C23 C18 0.5(5) . . . . ?
C22 N5 C24 C25 -179.7(3) . . . . ?
C23 C18 C19 C20 0.8(5) . . . . ?
C24 N5 C22 C21 119.6(4) . . . . ?
C24 N5 C22 C23 -57.5(5) . . . . ?
C24 C25 C26 C27 -179.7(4) . . . . ?
C25 N6 C29 C28 0.9(6) . . . . ?
C25 C26 C27 C28 0.9(7) . . . . ?
C26 C27 C28 C29 -2.0(7) . . . . ?
C27 C28 C29 N6 1.1(7) . . . . ?
C29 N6 C25 C24 178.7(3) . . . . ?
C29 N6 C25 C26 -2.1(6) . . . . ?
C30 N7 C34 C33 0.2(6) . . . . ?
C30 N7 C34 C35 -176.4(4) . . . . ?
C30 C31 C32 C33 -0.6(8) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C32 C33 C34 N7 -0.3(7) . . . . ?
C32 C33 C34 C35 175.8(4) . . . . ?
C33 C34 C35 N8 -175.6(4) . . . . ?
C34 N7 C30 C31 -0.2(6) . . . . ?
C35 N8 C36 C37 -64.5(5) . . . . ?
C35 N8 C36 C41 115.3(4) . . . . ?
C36 N8 C35 C34 177.0(3) . . . . ?
C36 C37 C38 C39 -0.6(5) . . . . ?
C36 C37 C38 C42 176.8(3) . . . . ?
C37 C36 C41 C40 -0.7(5) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C37 C38 C42 N9 -165.4(4) . . . . ?
C37 C38 C42 C43 11.8(6) . . . . ?
C38 C39 C40 C41 1.1(6) . . . . ?
C39 C38 C42 N9 11.9(5) . . . . ?
C39 C38 C42 C43 -170.9(4) . . . . ?
C39 C40 C41 C36 -0.4(6) . . . . ?
C41 C36 C37 C38 1.2(6) . . . . ?
C42 C38 C39 C40 -178.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.261 0.250 207.6 61.7 ?
2 0.000 0.410 0.750 12.3 0.7 ?
3 0.000 0.739 0.750 207.6 61.6 ?
4 0.000 0.590 0.250 12.3 0.8 ?
5 0.207 0.083 0.569 20.0 1.7 ?
6 0.207 0.917 0.069 20.0 1.7 ?
7 0.293 0.417 0.431 20.0 1.3 ?
8 0.293 0.583 0.931 20.0 1.3 ?
9 0.500 0.239 0.750 207.6 61.6 ?
10 0.500 0.761 0.250 207.6 61.7 ?
11 0.500 0.090 0.250 12.3 0.8 ?
12 0.500 0.910 0.750 12.3 0.7 ?
13 0.707 0.417 0.069 20.0 1.7 ?
14 0.707 0.583 0.569 20.0 1.7 ?
15 0.793 0.083 0.931 20.0 1.3 ?
16 0.793 0.917 0.431 20.0 1.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rja79
_database_code_depnum_ccdc_archive 'CCDC 1536591'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H66 Fe2 N24, C H Cl3, 4(B F4), C2 H3 N, 0.5(O)'
_chemical_formula_sum            'C75 H70 B4 Cl3 F16 Fe2 N25 O0.50'
_chemical_formula_weight         1894.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C72H66B4N24F16Fe2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.9106(5)
_cell_length_b                   15.9337(6)
_cell_length_c                   24.8612(9)
_cell_angle_alpha                73.547(3)
_cell_angle_beta                 75.732(3)
_cell_angle_gamma                73.498(3)
_cell_volume                     4983.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10825
_cell_measurement_temperature    279.17(10)
_cell_measurement_theta_max      73.8675
_cell_measurement_theta_min      2.9694
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34551
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      279.17(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -65.00   17.00   1.0000    2.2300
omega____ theta____ kappa____ phi______ frames
    -      -39.9063   57.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega -105.00   43.00   1.0000    2.2300
omega____ theta____ kappa____ phi______ frames
    -      -39.9063    0.0000 -120.0000 148

#__ type_ start__ end____ width___ exp.time_
  3 omega   27.00   81.00   1.0000    2.2300
omega____ theta____ kappa____ phi______ frames
    -       39.9063 -125.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00   89.00   1.0000    2.2300
omega____ theta____ kappa____ phi______ frames
    -       39.9063 -125.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega -125.00  -75.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -125.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   78.00  178.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801   30.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   91.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   50.00   76.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -61.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   62.00   90.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801 -125.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   46.00  106.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -94.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 11 omega   54.00   91.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
 12 omega   31.00   84.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   64.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   31.00   82.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00   60.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -77.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
 16 omega   49.00   96.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -94.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 17 omega   82.00  178.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801   30.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
 18 omega   90.00  116.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -61.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   96.00  128.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -77.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00  116.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801 -113.0000 -103.0000 80

#__ type_ start__ end____ width___ exp.time_
 21 omega   42.00   69.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 22 omega   30.00  112.00   1.0000    9.1600
omega____ theta____ kappa____ phi______ frames
    -      107.7801 -113.0000   12.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0926564000
_diffrn_orient_matrix_UB_12      -0.0541019000
_diffrn_orient_matrix_UB_13      -0.0342577000
_diffrn_orient_matrix_UB_21      -0.0173608000
_diffrn_orient_matrix_UB_22      0.0730846000
_diffrn_orient_matrix_UB_23      -0.0547834000
_diffrn_orient_matrix_UB_31      0.0700305000
_diffrn_orient_matrix_UB_32      0.0496526000
_diffrn_orient_matrix_UB_33      0.0118573000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13467
_reflns_number_total             17779
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.945
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         17779
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1444P)²+6.1663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F14-B4
 1.3 with sigma of 0.02
 F13'-B4
 1.3 with sigma of 0.02
 F13-F15
 2.2 with sigma of 0.01
 F16-F13
 2.2 with sigma of 0.01
 F14-F15
 2.2 with sigma of 0.01
 F16-F15
 2.2 with sigma of 0.01
 F16-F14
 2.2 with sigma of 0.01
 F13-F14
 2.2 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F14')=Sof(F15')=Sof(F16')=Sof(F13')=1-FVAR(1)
 Sof(F13)=Sof(F15)=Sof(F16)=Sof(F14)=FVAR(1)
 Fixed Sof: O1(0.5)
 Fixed Uiso: B4(0.1) F13(0.1) F15(0.1) F16(0.1) F14(0.1) F14'(0.1) F15'(0.1)
 F16'(0.1) F13'(0.1)
5.a Ternary CH refined with riding coordinates:
 C78(H78)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N18(H18), N10(H10), C6(H6), C58(H58), N24(H24), C10(H10A), N8(H8),
 C16(H16), C44(H44), C32(H32), C1(H1), C69(H69), C68(H68), C34(H34), C8(H8A),
 C20(H20), C4(H4), C56(H56), C66(H66), C9(H9), C55(H55), C64(H64), C28(H28),
 C17(H17), C54(H54), C49(H49), C30(H30), C21(H21), C31(H31), C65(H65), C41(H41),
  C40(H40), C42(H42), C45(H45), N15(H15), C18(H18A), C25(H25), C52(H52),
 C2(H2A), C50(H50), C24(H24A), C71(H71), C26(H26), C0AA(H0AA), C23(H23),
 C47(H47), C48(H48)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C38(H38A,H38B,H38C), C62(H62A,H62B,H62C), C36(H36A,H36B,
 H36C), C60(H60A,H60B,H60C), C14(H14A,H14B,H14C), C76(H76A,H76B,H76C)
;
_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 0.23264(5) 0.95339(4) 0.18654(3) 0.02549(17) Uani 1 1 d . . . . .
Fe2 Fe 0.40962(6) 0.64393(5) 0.79026(3) 0.02988(18) Uani 1 1 d . . . . .
Cl4 Cl 0.35076(16) 0.66504(11) 0.11588(7) 0.0693(5) Uani 1 1 d . . . . .
Cl5 Cl 0.20874(14) 0.73988(12) 0.03743(7) 0.0634(4) Uani 1 1 d . . . . .
Cl6 Cl 0.34736(19) 0.56352(12) 0.03762(8) 0.0762(5) Uani 1 1 d . . . . .
N3 N 0.1418(3) 1.0026(2) 0.25415(14) 0.0245(7) Uani 1 1 d . . . . .
N11 N 0.2487(3) 0.8207(2) 0.22594(15) 0.0275(8) Uani 1 1 d . . . . .
B2 B 0.7602(6) 0.9603(5) 0.0550(3) 0.0541(17) Uani 1 1 d . . . . .
F5 F 0.7461(4) 0.9221(3) 0.01607(17) 0.0710(11) Uani 1 1 d . . . . .
F6 F 0.7738(4) 1.0479(3) 0.03109(18) 0.0813(13) Uani 1 1 d . . . . .
F0AA F 0.8412(4) 0.9085(4) 0.0794(2) 0.0905(15) Uani 1 1 d . . . . .
F1AA F 0.6760(4) 0.9636(4) 0.0971(3) 0.0999(18) Uani 1 1 d . . . . .
N22 N 0.4429(3) 0.7602(2) 0.72934(15) 0.0287(8) Uani 1 1 d . . . . .
N5 N 0.1184(3) 0.8958(3) 0.55980(15) 0.0310(8) Uani 1 1 d . . . . .
N6 N 0.2542(3) 0.6828(2) 0.78180(15) 0.0287(8) Uani 1 1 d . . . . .
N19 N 0.3604(3) 0.9745(2) 0.20009(15) 0.0272(7) Uani 1 1 d . . . . .
N1 N 0.1998(3) 1.0833(2) 0.14927(15) 0.0285(8) Uani 1 1 d . . . . .
N4 N 0.1085(3) 0.8812(3) 0.50907(15) 0.0308(8) Uani 1 1 d . . . . .
N13 N 0.3657(3) 0.5800(2) 0.50416(16) 0.0332(8) Uani 1 1 d . . . . .
N21 N 0.4753(3) 0.8963(3) 0.47619(17) 0.0362(9) Uani 1 1 d . . . . .
F6AA F -0.1549(4) 0.5945(3) 0.96012(17) 0.0746(12) Uani 1 1 d . . . . .
N12 N 0.3978(3) 0.6095(3) 0.44595(17) 0.0343(9) Uani 1 1 d . . . . .
F3AA F 0.3900(4) 1.2593(3) 0.10156(16) 0.0803(13) Uani 1 1 d . . . . .
N9 N 0.1193(3) 0.9291(3) 0.16422(16) 0.0315(8) Uani 1 1 d . . . . .
N20 N 0.4389(3) 0.9595(3) 0.42981(16) 0.0343(9) Uani 1 1 d . . . . .
N17 N 0.3304(3) 0.9234(3) 0.11772(16) 0.0316(8) Uani 1 1 d . . . . .
N14 N 0.4620(3) 0.5570(3) 0.73346(16) 0.0329(9) Uani 1 1 d . . . . .
N2 N 0.1849(4) 1.2238(3) 0.10559(17) 0.0384(9) Uani 1 1 d . . . . .
H2 H 0.1912 1.2707 0.0786 0.046 Uiso 1 1 calc R . . . .
N7 N 0.3482(3) 0.5545(3) 0.85750(18) 0.0386(9) Uani 1 1 d . . . . .
F4AA F -0.1598(4) 0.5733(3) 0.8761(2) 0.0805(13) Uani 1 1 d . . . . .
C7 C 0.0923(3) 0.9282(3) 0.41291(18) 0.0272(9) Uani 1 1 d . . . . .
N23 N 0.3715(3) 0.7368(3) 0.84003(16) 0.0361(9) Uani 1 1 d . . . . .
N18 N 0.4258(4) 0.8860(3) 0.04142(18) 0.0462(11) Uani 1 1 d . . . . .
H18 H 0.4441 0.8678 0.0102 0.055 Uiso 1 1 calc R . . . .
C5 C 0.1088(3) 0.9540(3) 0.31101(17) 0.0242(8) Uani 1 1 d . . . . .
N10 N -0.0050(4) 0.9100(3) 0.13231(19) 0.0459(11) Uani 1 1 d . . . . .
H10 H -0.0555 0.9222 0.1150 0.055 Uiso 1 1 calc R . . . .
C6 C 0.1275(3) 0.9733(3) 0.35788(18) 0.0260(8) Uani 1 1 d . . . . .
H6 H 0.1639 1.0167 0.3526 0.031 Uiso 1 1 calc R . . . .
C3 C 0.1432(4) 1.1363(3) 0.18728(19) 0.0289(9) Uani 1 1 d . . . . .
F5AA F -0.0137(3) 0.5772(4) 0.8932(2) 0.0946(16) Uani 1 1 d . . . . .
C11 C 0.1143(3) 0.9460(3) 0.46378(17) 0.0273(9) Uani 1 1 d . . . . .
C58 C 0.3810(3) 0.9550(3) 0.29752(18) 0.0285(9) Uani 1 1 d . . . . .
H58 H 0.3874 0.8936 0.3030 0.034 Uiso 1 1 calc R . . . .
N24 N 0.3131(4) 0.8324(4) 0.8954(2) 0.0558(13) Uani 1 1 d . . . . .
H24 H 0.2874 0.8526 0.9258 0.067 Uiso 1 1 calc R . . . .
C10 C 0.0542(3) 0.8898(3) 0.31788(18) 0.0261(8) Uani 1 1 d . . . . .
H10A H 0.0428 0.8762 0.2863 0.031 Uiso 1 1 calc R . . . .
N8 N 0.2922(4) 0.4680(3) 0.9373(2) 0.0557(13) Uani 1 1 d . . . . .
H8 H 0.2927 0.4277 0.9688 0.067 Uiso 1 1 calc R . . . .
N16 N 0.5574(4) 0.5908(3) 0.80164(18) 0.0501(12) Uani 1 1 d . . . . .
C53 C 0.3668(3) 1.0123(3) 0.24486(18) 0.0269(9) Uani 1 1 d . . . . .
C16 C 0.1329(3) 0.9161(3) 0.66610(19) 0.0302(9) Uani 1 1 d . . . . .
H16 H 0.1066 0.9683 0.6408 0.036 Uiso 1 1 calc R . . . .
C44 C 0.4424(4) 0.5680(3) 0.6362(2) 0.0323(10) Uani 1 1 d . . . . .
H44 H 0.4985 0.5937 0.6222 0.039 Uiso 1 1 calc R . . . .
C19 C 0.2098(3) 0.7611(3) 0.74237(18) 0.0283(9) Uani 1 1 d . . . . .
C33 C 0.3593(4) 0.6779(3) 0.35416(19) 0.0296(9) Uani 1 1 d . . . . .
C32 C 0.4629(4) 0.6636(3) 0.3296(2) 0.0310(9) Uani 1 1 d . . . . .
H32 H 0.5111 0.6297 0.3522 0.037 Uiso 1 1 calc R . . . .
C70 C 0.3760(4) 0.8227(3) 0.8085(2) 0.0343(10) Uani 1 1 d . . . . .
F2AA F 0.3630(4) 1.2583(5) 0.01585(17) 0.111(2) Uani 1 1 d . . . . .
C1 C 0.2234(4) 1.1390(3) 0.10059(19) 0.0334(10) Uani 1 1 d . . . . .
H1 H 0.2614 1.1219 0.0674 0.040 Uiso 1 1 calc R . . . .
C69 C 0.4156(4) 0.8324(3) 0.7492(2) 0.0321(10) Uani 1 1 d . . . . .
H69 H 0.4218 0.8881 0.7255 0.039 Uiso 1 1 calc R . . . .
C68 C 0.4415(4) 0.8338(3) 0.6290(2) 0.0312(9) Uani 1 1 d . . . . .
H68 H 0.3777 0.8701 0.6389 0.037 Uiso 1 1 calc R . . . .
C67 C 0.4892(4) 0.7694(3) 0.67121(18) 0.0294(9) Uani 1 1 d . . . . .
C57 C 0.3856(3) 0.9898(3) 0.34191(18) 0.0274(9) Uani 1 1 d . . . . .
C29 C 0.3218(4) 0.7659(3) 0.26157(19) 0.0311(10) Uani 1 1 d . . . . .
F4 F 0.5241(4) 1.2284(5) 0.0328(3) 0.115(2) Uani 1 1 d . . . . .
C34 C 0.2883(4) 0.7294(3) 0.31868(19) 0.0297(9) Uani 1 1 d . . . . .
H34 H 0.2189 0.7389 0.3335 0.036 Uiso 1 1 calc R . . . .
C61 C 0.4399(4) 0.9114(3) 0.5257(2) 0.0340(10) Uani 1 1 d . . . . .
C43 C 0.4080(4) 0.5438(3) 0.6954(2) 0.0333(10) Uani 1 1 d . . . . .
C8 C 0.0362(3) 0.8649(3) 0.41931(18) 0.0297(9) Uani 1 1 d . . . . .
H8A H 0.0113 0.8348 0.4558 0.036 Uiso 1 1 calc R . . . .
C20 C 0.2167(4) 0.7593(3) 0.68652(18) 0.0311(10) Uani 1 1 d . . . . .
H20 H 0.2483 0.7064 0.6743 0.037 Uiso 1 1 calc R . . . .
C37 C 0.4248(4) 0.5839(3) 0.53551(19) 0.0315(10) Uani 1 1 d . . . . .
C4 C 0.1126(3) 1.0889(3) 0.24400(18) 0.0280(9) Uani 1 1 d . . . . .
H4 H 0.0737 1.1186 0.2722 0.034 Uiso 1 1 calc R . . . .
C56 C 0.3686(4) 1.0831(3) 0.33378(19) 0.0309(9) Uani 1 1 d . . . . .
H56 H 0.3669 1.1076 0.3639 0.037 Uiso 1 1 calc R . . . .
C66 C 0.5850(4) 0.7156(3) 0.65665(19) 0.0305(9) Uani 1 1 d . . . . .
H66 H 0.6166 0.6723 0.6848 0.037 Uiso 1 1 calc R . . . .
C9 C 0.0170(4) 0.8461(3) 0.37290(19) 0.0304(9) Uani 1 1 d . . . . .
H9 H -0.0210 0.8039 0.3782 0.036 Uiso 1 1 calc R . . . .
C55 C 0.3544(4) 1.1386(3) 0.2816(2) 0.0357(10) Uani 1 1 d . . . . .
H55 H 0.3454 1.2003 0.2764 0.043 Uiso 1 1 calc R . . . .
C64 C 0.5860(4) 0.7898(3) 0.55791(19) 0.0333(10) Uani 1 1 d . . . . .
H64 H 0.6187 0.7963 0.5200 0.040 Uiso 1 1 calc R . . . .
C28 C 0.1853(4) 0.7825(3) 0.21778(19) 0.0334(10) Uani 1 1 d . . . . .
H28 H 0.1864 0.7220 0.2335 0.040 Uiso 1 1 calc R . . . .
C17 C 0.1284(4) 0.9180(3) 0.7219(2) 0.0354(10) Uani 1 1 d . . . . .
H17 H 0.1007 0.9718 0.7335 0.043 Uiso 1 1 calc R . . . .
C54 C 0.3534(4) 1.1041(3) 0.2363(2) 0.0340(10) Uani 1 1 d . . . . .
H54 H 0.3439 1.1421 0.2010 0.041 Uiso 1 1 calc R . . . .
C51 C 0.4260(4) 0.9359(3) 0.1138(2) 0.0373(11) Uani 1 1 d . . . . .
C49 C 0.3327(4) 0.8933(3) 0.0739(2) 0.0371(11) Uani 1 1 d . . . . .
H49 H 0.2779 0.8789 0.0663 0.045 Uiso 1 1 calc R . . . .
C35 C 0.3258(4) 0.6432(3) 0.4160(2) 0.0325(10) Uani 1 1 d . . . . .
C15 C 0.1760(4) 0.8376(3) 0.64781(18) 0.0303(9) Uani 1 1 d . . . . .
C22 C 0.2429(4) 0.5731(4) 0.8665(2) 0.0389(11) Uani 1 1 d . . . . .
C59 C 0.4095(4) 0.9284(3) 0.39644(19) 0.0332(10) Uani 1 1 d . . . . .
C39 C 0.3923(4) 0.5537(3) 0.5984(2) 0.0339(10) Uani 1 1 d . . . . .
C30 C 0.4238(4) 0.7503(3) 0.2378(2) 0.0342(10) Uani 1 1 d . . . . .
H30 H 0.4448 0.7737 0.1993 0.041 Uiso 1 1 calc R . . . .
C63 C 0.4895(4) 0.8439(3) 0.57193(19) 0.0321(10) Uani 1 1 d . . . . .
C21 C 0.1950(4) 0.6446(3) 0.8243(2) 0.0380(11) Uani 1 1 d . . . . .
H21 H 0.1245 0.6623 0.8276 0.046 Uiso 1 1 calc R . . . .
C12 C 0.1416(4) 1.0318(3) 0.46006(19) 0.0313(9) Uani 1 1 d . . . . .
H12A H 0.1315 1.0413 0.4977 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.0990 1.0809 0.4378 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.2117 1.0284 0.4423 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.4955(4) 0.6992(3) 0.2720(2) 0.0352(10) Uani 1 1 d . . . . .
H31 H 0.5646 0.6889 0.2564 0.042 Uiso 1 1 calc R . . . .
C65 C 0.6334(4) 0.7265(3) 0.6003(2) 0.0334(10) Uani 1 1 d . . . . .
H65 H 0.6980 0.6911 0.5907 0.040 Uiso 1 1 calc R . . . .
C41 C 0.2739(4) 0.4924(3) 0.6793(2) 0.0350(10) Uani 1 1 d . . . . .
H41 H 0.2178 0.4667 0.6936 0.042 Uiso 1 1 calc R . . . .
C40 C 0.3076(4) 0.5152(3) 0.6212(2) 0.0342(10) Uani 1 1 d . . . . .
H40 H 0.2735 0.5048 0.5968 0.041 Uiso 1 1 calc R . . . .
C38 C 0.5174(4) 0.6211(3) 0.5140(2) 0.0368(11) Uani 1 1 d . . . . .
H38A H 0.5373 0.6258 0.4736 0.055 Uiso 1 1 calc GR . . . .
H38B H 0.5718 0.5819 0.5328 0.055 Uiso 1 1 calc GR . . . .
H38C H 0.5029 0.6796 0.5217 0.055 Uiso 1 1 calc GR . . . .
C42 C 0.3232(4) 0.5077(3) 0.7167(2) 0.0350(10) Uani 1 1 d . . . . .
H42 H 0.2993 0.4937 0.7558 0.042 Uiso 1 1 calc R . . . .
C2AA C 0.1782(4) 0.8348(3) 0.5885(2) 0.0399(11) Uani 1 1 d . . . . .
C45 C 0.5558(4) 0.5141(3) 0.7319(2) 0.0408(12) Uani 1 1 d . . . . .
H45 H 0.5865 0.4736 0.7087 0.049 Uiso 1 1 calc R . . . .
N15 N 0.7177(7) 0.5480(5) 0.8127(3) 0.083(2) Uani 1 1 d . . . . .
H15 H 0.7721 0.5435 0.8249 0.100 Uiso 1 1 calc R . . . .
C18 C 0.1649(4) 0.8402(3) 0.7611(2) 0.0353(10) Uani 1 1 d . . . . .
H18A H 0.1594 0.8411 0.7990 0.042 Uiso 1 1 calc R . . . .
C27 C 0.1128(4) 0.8390(3) 0.18290(19) 0.0336(10) Uani 1 1 d . . . . .
C25 C 0.0468(4) 0.9701(4) 0.1333(2) 0.0404(11) Uani 1 1 d . . . . .
H25 H 0.0333 1.0307 0.1151 0.048 Uiso 1 1 calc R . . . .
C52 C 0.4391(4) 0.9672(3) 0.1594(2) 0.0349(10) Uani 1 1 d . . . . .
H52 H 0.4993 0.9813 0.1598 0.042 Uiso 1 1 calc R . . . .
C46 C 0.6107(5) 0.5320(3) 0.7678(2) 0.0445(13) Uani 1 1 d . . . . .
C62 C 0.3533(4) 0.9873(3) 0.5401(2) 0.0364(10) Uani 1 1 d . . . . .
H62A H 0.3437 1.0337 0.5062 0.055 Uiso 1 1 calc GR . . . .
H62B H 0.3685 1.0112 0.5676 0.055 Uiso 1 1 calc GR . . . .
H62C H 0.2921 0.9656 0.5557 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.1346(4) 1.2248(3) 0.1593(2) 0.0363(10) Uani 1 1 d . . . . .
H2A H 0.1011 1.2751 0.1741 0.044 Uiso 1 1 calc R . . . .
F7AA F -0.0836(6) 0.4582(3) 0.9406(3) 0.126(2) Uani 1 1 d . . . . .
C50 C 0.4869(5) 0.9121(4) 0.0658(2) 0.0459(12) Uani 1 1 d . . . . .
H50 H 0.5553 0.9134 0.0526 0.055 Uiso 1 1 calc R . . . .
C24 C 0.3743(5) 0.4899(4) 0.9018(2) 0.0479(13) Uani 1 1 d . . . . .
H24A H 0.4410 0.4634 0.9073 0.058 Uiso 1 1 calc R . . . .
C71 C 0.3389(5) 0.8815(4) 0.8437(2) 0.0470(13) Uani 1 1 d . . . . .
H71 H 0.3330 0.9434 0.8334 0.056 Uiso 1 1 calc R . . . .
C26 C 0.0356(4) 0.8279(4) 0.1628(2) 0.0418(12) Uani 1 1 d . . . . .
H26 H 0.0150 0.7749 0.1688 0.050 Uiso 1 1 calc R . . . .
N26 N 0.0653(5) 0.8068(5) 0.9114(3) 0.0770(18) Uani 1 1 d . . . . .
C36 C 0.2157(4) 0.6550(4) 0.4407(2) 0.0495(14) Uani 1 1 d . . . . .
H36A H 0.2071 0.6169 0.4783 0.074 Uiso 1 1 calc GR . . . .
H36B H 0.1818 0.6391 0.4171 0.074 Uiso 1 1 calc GR . . . .
H36C H 0.1869 0.7166 0.4428 0.074 Uiso 1 1 calc GR . . . .
C0AA C 0.3339(5) 0.7454(4) 0.8928(2) 0.0554(15) Uani 1 1 d . . . . .
H0AA H 0.3231 0.6982 0.9239 0.066 Uiso 1 1 calc R . . . .
C23 C 0.2071(5) 0.5194(4) 0.9164(3) 0.0527(15) Uani 1 1 d . . . . .
H23 H 0.1395 0.5180 0.9325 0.063 Uiso 1 1 calc R . . . .
F3 F 0.4232(6) 1.3615(4) 0.0240(3) 0.128(2) Uani 1 1 d . . . . .
C60 C 0.3937(7) 0.8343(4) 0.4107(3) 0.063(2) Uani 1 1 d . . . . .
H60A H 0.4500 0.7975 0.3905 0.094 Uiso 1 1 calc GR . . . .
H60B H 0.3316 0.8358 0.3996 0.094 Uiso 1 1 calc GR . . . .
H60C H 0.3892 0.8098 0.4510 0.094 Uiso 1 1 calc GR . . . .
C47 C 0.7108(6) 0.5049(4) 0.7745(3) 0.0627(19) Uani 1 1 d . . . . .
H47 H 0.7629 0.4652 0.7566 0.075 Uiso 1 1 calc R . . . .
C14 C 0.2558(5) 0.7614(4) 0.5632(2) 0.0542(15) Uani 1 1 d . . . . .
H14A H 0.2328 0.7065 0.5769 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.3200 0.7526 0.5742 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.2637 0.7787 0.5224 0.081 Uiso 1 1 calc GR . . . .
C48 C 0.6258(8) 0.5987(6) 0.8281(3) 0.078(3) Uani 1 1 d . . . . .
H48 H 0.6113 0.6348 0.8540 0.094 Uiso 1 1 calc R . . . .
C75 C 0.0193(6) 0.7720(5) 0.9516(3) 0.0679(19) Uani 1 1 d . . . . .
B1 B 0.4258(5) 1.2686(5) 0.0455(3) 0.0453(14) Uani 1 1 d . . . . .
B0AA B -0.1001(6) 0.5464(5) 0.9178(3) 0.0551(18) Uani 1 1 d . . . . .
C76 C -0.0397(7) 0.7298(6) 1.0038(4) 0.082(2) Uani 1 1 d . . . . .
H76A H 0.0035 0.7006 1.0317 0.122 Uiso 1 1 calc GR . . . .
H76B H -0.0670 0.6862 0.9962 0.122 Uiso 1 1 calc GR . . . .
H76C H -0.0945 0.7748 1.0180 0.122 Uiso 1 1 calc GR . . . .
C78 C 0.2680(8) 0.6407(6) 0.0792(4) 0.086(3) Uani 1 1 d . . . . .
H78 H 0.2164 0.6125 0.1072 0.103 Uiso 1 1 calc R . . . .
B4 B 0.0127(10) 0.6308(9) 0.3084(5) 0.100 Uiso 1 1 d D . . . .
F13 F -0.0210(8) 0.7187(5) 0.2866(4) 0.100 Uiso 0.540(5) 1 d D . P A 1
F15 F 0.1103(6) 0.6130(7) 0.3167(4) 0.100 Uiso 0.540(5) 1 d D . P A 1
F16 F -0.0302(7) 0.6387(7) 0.3743(3) 0.100 Uiso 0.540(5) 1 d D U P A 1
F14 F -0.0273(8) 0.5769(5) 0.3038(4) 0.100 Uiso 0.540(5) 1 d D . P A 1
F14' F -0.0512(10) 0.5678(9) 0.3412(6) 0.100 Uiso 0.460(5) 1 d . . P A -1
F15' F 0.1031(10) 0.5944(9) 0.2900(6) 0.100 Uiso 0.460(5) 1 d . . P A -1
F16' F -0.0351(10) 0.7139(9) 0.3150(6) 0.100 Uiso 0.460(5) 1 d . . P A -1
F13' F 0.0484(10) 0.6275(9) 0.2467(5) 0.100 Uiso 0.460(5) 1 d D . P A -1
O1 O 0.0761(7) 0.5932(6) 0.1752(4) 0.057(2) Uiso 0.5 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.044(4) . ?
Fe1 N11 2.036(4) . ?
Fe1 N19 2.022(4) . ?
Fe1 N1 1.984(4) . ?
Fe1 N9 1.960(4) . ?
Fe1 N17 1.988(4) . ?
Fe2 N22 2.119(4) . ?
Fe2 N6 2.119(4) . ?
Fe2 N14 2.114(4) . ?
Fe2 N7 2.048(4) . ?
Fe2 N23 2.066(4) . ?
Fe2 N16 2.046(6) . ?
Cl4 C78 1.810(10) . ?
Cl5 C78 1.735(8) . ?
Cl6 C78 1.785(9) . ?
N3 C5 1.439(5) . ?
N3 C4 1.286(6) . ?
N11 C29 1.444(5) . ?
N11 C28 1.285(6) . ?
B2 F5 1.357(7) . ?
B2 F6 1.401(9) . ?
B2 F0AA 1.358(8) . ?
B2 F1AA 1.365(10) . ?
N22 C69 1.300(6) . ?
N22 C67 1.414(6) . ?
N5 N4 1.390(5) . ?
N5 C2AA 1.260(6) . ?
N6 C19 1.438(5) . ?
N6 C21 1.287(6) . ?
N19 C53 1.438(5) . ?
N19 C52 1.298(6) . ?
N1 C3 1.390(6) . ?
N1 C1 1.312(6) . ?
N4 C11 1.298(6) . ?
N13 N12 1.390(6) . ?
N13 C37 1.287(6) . ?
N21 N20 1.393(5) . ?
N21 C61 1.272(7) . ?
F6AA B0AA 1.416(10) . ?
N12 C35 1.297(6) . ?
F3AA B1 1.340(7) . ?
N9 C27 1.399(6) . ?
N9 C25 1.327(6) . ?
N20 C59 1.272(6) . ?
N17 C51 1.376(7) . ?
N17 C49 1.299(6) . ?
N14 C43 1.435(6) . ?
N14 C45 1.286(7) . ?
N2 H2 0.8600 . ?
N2 C1 1.333(7) . ?
N2 C2 1.348(7) . ?
N7 C22 1.383(7) . ?
N7 C24 1.320(7) . ?
F4AA B0AA 1.384(8) . ?
C7 C6 1.393(6) . ?
C7 C11 1.489(6) . ?
C7 C8 1.395(7) . ?
N23 C70 1.382(6) . ?
N23 C0AA 1.317(7) . ?
N18 H18 0.8600 . ?
N18 C49 1.340(7) . ?
N18 C50 1.365(7) . ?
C5 C6 1.385(6) . ?
C5 C10 1.390(6) . ?
N10 H10 0.8600 . ?
N10 C25 1.360(7) . ?
N10 C26 1.354(7) . ?
C6 H6 0.9300 . ?
C3 C4 1.423(6) . ?
C3 C2 1.371(6) . ?
F5AA B0AA 1.365(9) . ?
C11 C12 1.493(6) . ?
C58 H58 0.9300 . ?
C58 C53 1.391(6) . ?
C58 C57 1.389(6) . ?
N24 H24 0.8600 . ?
N24 C71 1.325(8) . ?
N24 C0AA 1.351(9) . ?
C10 H10A 0.9300 . ?
C10 C9 1.393(6) . ?
N8 H8 0.8600 . ?
N8 C24 1.327(8) . ?
N8 C23 1.362(8) . ?
N16 C46 1.370(8) . ?
N16 C48 1.334(8) . ?
C53 C54 1.381(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(7) . ?
C16 C15 1.376(7) . ?
C44 H44 0.9300 . ?
C44 C43 1.406(7) . ?
C44 C39 1.399(6) . ?
C19 C20 1.376(6) . ?
C19 C18 1.391(7) . ?
C33 C32 1.400(7) . ?
C33 C34 1.409(6) . ?
C33 C35 1.483(7) . ?
C32 H32 0.9300 . ?
C32 C31 1.396(7) . ?
C70 C69 1.421(7) . ?
C70 C71 1.371(7) . ?
F2AA B1 1.343(8) . ?
C1 H1 0.9300 . ?
C69 H69 0.9300 . ?
C68 H68 0.9300 . ?
C68 C67 1.393(6) . ?
C68 C63 1.396(7) . ?
C67 C66 1.390(7) . ?
C57 C56 1.401(6) . ?
C57 C59 1.481(6) . ?
C29 C34 1.390(7) . ?
C29 C30 1.376(7) . ?
F4 B1 1.335(8) . ?
C34 H34 0.9300 . ?
C61 C63 1.491(6) . ?
C61 C62 1.499(7) . ?
C43 C42 1.381(7) . ?
C8 H8A 0.9300 . ?
C8 C9 1.374(7) . ?
C20 H20 0.9300 . ?
C20 C15 1.411(6) . ?
C37 C39 1.493(7) . ?
C37 C38 1.488(7) . ?
C4 H4 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.372(7) . ?
C66 H66 0.9300 . ?
C66 C65 1.382(7) . ?
C9 H9 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.389(7) . ?
C64 H64 0.9300 . ?
C64 C63 1.396(7) . ?
C64 C65 1.387(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.433(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(7) . ?
C54 H54 0.9300 . ?
C51 C52 1.428(7) . ?
C51 C50 1.364(7) . ?
C49 H49 0.9300 . ?
C35 C36 1.482(8) . ?
C15 C2AA 1.480(7) . ?
C22 C21 1.443(7) . ?
C22 C23 1.362(8) . ?
C59 C60 1.505(7) . ?
C39 C40 1.404(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(7) . ?
C21 H21 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C31 H31 0.9300 . ?
C65 H65 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.380(7) . ?
C41 C42 1.389(7) . ?
C40 H40 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C42 H42 0.9300 . ?
C2AA C14 1.515(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.439(7) . ?
N15 H15 0.8600 . ?
N15 C47 1.355(11) . ?
N15 C48 1.335(12) . ?
C18 H18A 0.9300 . ?
C27 C26 1.363(7) . ?
C25 H25 0.9300 . ?
C52 H52 0.9300 . ?
C46 C47 1.373(9) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C2 H2A 0.9300 . ?
F7AA B0AA 1.334(8) . ?
C50 H50 0.9300 . ?
C24 H24A 0.9300 . ?
C71 H71 0.9300 . ?
C26 H26 0.9300 . ?
N26 C75 1.135(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C0AA H0AA 0.9300 . ?
C23 H23 0.9300 . ?
F3 B1 1.417(9) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C47 H47 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C48 H48 0.9300 . ?
C75 C76 1.451(12) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C78 H78 0.9800 . ?
B4 F13 1.340(15) . ?
B4 F15 1.360(15) . ?
B4 F16 1.626(14) . ?
B4 F14 1.192(12) . ?
B4 F14' 1.466(17) . ?
B4 F15' 1.257(18) . ?
B4 F16' 1.337(18) . ?
B4 F13' 1.505(14) . ?
F13 F16' 0.672(14) . ?
F15 F15' 0.837(14) . ?
F16 F14' 1.694(15) . ?
F16 F16' 1.617(15) . ?
F14 F14' 0.892(14) . ?
F14 F13' 1.694(16) . ?
F15' F13' 1.368(17) . ?

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
N11 Fe1 N3 96.73(14) . . ?
N19 Fe1 N3 93.81(14) . . ?
N19 Fe1 N11 99.69(15) . . ?
N1 Fe1 N3 80.37(15) . . ?
N1 Fe1 N11 173.29(16) . . ?
N1 Fe1 N19 86.58(15) . . ?
N1 Fe1 N17 92.32(16) . . ?
N9 Fe1 N3 93.49(15) . . ?
N9 Fe1 N11 80.48(15) . . ?
N9 Fe1 N19 172.62(15) . . ?
N9 Fe1 N1 93.61(16) . . ?
N9 Fe1 N17 93.00(16) . . ?
N17 Fe1 N3 170.51(15) . . ?
N17 Fe1 N11 91.17(15) . . ?
N17 Fe1 N19 79.62(15) . . ?
N6 Fe2 N22 92.34(14) . . ?
N14 Fe2 N22 96.01(14) . . ?
N14 Fe2 N6 97.79(15) . . ?
N7 Fe2 N22 165.73(17) . . ?
N7 Fe2 N6 78.46(16) . . ?
N7 Fe2 N14 96.03(16) . . ?
N7 Fe2 N23 90.14(17) . . ?
N23 Fe2 N22 78.26(15) . . ?
N23 Fe2 N6 86.10(16) . . ?
N23 Fe2 N14 173.25(16) . . ?
N16 Fe2 N22 93.96(16) . . ?
N16 Fe2 N6 173.06(17) . . ?
N16 Fe2 N14 78.67(17) . . ?
N16 Fe2 N7 95.89(17) . . ?
N16 Fe2 N23 98.02(18) . . ?
C5 N3 Fe1 128.7(3) . . ?
C4 N3 Fe1 114.5(3) . . ?
C4 N3 C5 116.7(4) . . ?
C29 N11 Fe1 127.6(3) . . ?
C28 N11 Fe1 115.1(3) . . ?
C28 N11 C29 117.3(4) . . ?
F5 B2 F6 112.2(5) . . ?
F5 B2 F1AA 108.3(6) . . ?
F0AA B2 F5 110.1(6) . . ?
F0AA B2 F6 110.2(6) . . ?
F0AA B2 F1AA 107.5(6) . . ?
F1AA B2 F6 108.5(6) . . ?
C69 N22 Fe2 114.1(3) . . ?
C69 N22 C67 116.9(4) . . ?
C67 N22 Fe2 129.1(3) . . ?
C2AA N5 N4 116.7(4) . . ?
C19 N6 Fe2 125.0(3) . . ?
C21 N6 Fe2 114.1(3) . . ?
C21 N6 C19 118.7(4) . . ?
C53 N19 Fe1 126.0(3) . . ?
C52 N19 Fe1 116.0(3) . . ?
C52 N19 C53 116.9(4) . . ?
C3 N1 Fe1 112.7(3) . . ?
C1 N1 Fe1 140.4(3) . . ?
C1 N1 C3 106.3(4) . . ?
C11 N4 N5 117.8(4) . . ?
C37 N13 N12 114.5(4) . . ?
C61 N21 N20 118.5(4) . . ?
C35 N12 N13 115.4(4) . . ?
C27 N9 Fe1 113.6(3) . . ?
C25 N9 Fe1 140.3(4) . . ?
C25 N9 C27 105.9(4) . . ?
C59 N20 N21 115.5(4) . . ?
C51 N17 Fe1 113.7(3) . . ?
C49 N17 Fe1 138.9(4) . . ?
C49 N17 C51 107.4(4) . . ?
C43 N14 Fe2 128.3(3) . . ?
C45 N14 Fe2 114.4(3) . . ?
C45 N14 C43 117.2(4) . . ?
C1 N2 H2 125.1 . . ?
C1 N2 C2 109.7(4) . . ?
C2 N2 H2 125.1 . . ?
C22 N7 Fe2 113.4(3) . . ?
C24 N7 Fe2 140.5(4) . . ?
C24 N7 C22 105.3(5) . . ?
C6 C7 C11 121.3(4) . . ?
C6 C7 C8 118.2(4) . . ?
C8 C7 C11 120.5(4) . . ?
C70 N23 Fe2 113.0(3) . . ?
C0AA N23 Fe2 141.5(4) . . ?
C0AA N23 C70 105.1(5) . . ?
C49 N18 H18 125.5 . . ?
C49 N18 C50 109.1(4) . . ?
C50 N18 H18 125.5 . . ?
C6 C5 N3 120.8(4) . . ?
C6 C5 C10 120.8(4) . . ?
C10 C5 N3 118.4(4) . . ?
C25 N10 H10 125.4 . . ?
C26 N10 H10 125.4 . . ?
C26 N10 C25 109.2(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6 119.8 . . ?
N1 C3 C4 115.7(4) . . ?
C2 C3 N1 108.4(4) . . ?
C2 C3 C4 135.8(5) . . ?
N4 C11 C7 114.2(4) . . ?
N4 C11 C12 125.3(4) . . ?
C7 C11 C12 120.6(4) . . ?
C53 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C53 119.8(4) . . ?
C71 N24 H24 125.5 . . ?
C71 N24 C0AA 108.9(5) . . ?
C0AA N24 H24 125.5 . . ?
C5 C10 H10A 120.6 . . ?
C5 C10 C9 118.8(4) . . ?
C9 C10 H10A 120.6 . . ?
C24 N8 H8 125.3 . . ?
C24 N8 C23 109.4(5) . . ?
C23 N8 H8 125.3 . . ?
C46 N16 Fe2 113.3(3) . . ?
C48 N16 Fe2 141.4(6) . . ?
C48 N16 C46 105.0(7) . . ?
C58 C53 N19 118.5(4) . . ?
C54 C53 N19 120.3(4) . . ?
C54 C53 C58 121.2(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
C39 C44 C43 120.1(5) . . ?
C20 C19 N6 120.7(4) . . ?
C20 C19 C18 120.7(4) . . ?
C18 C19 N6 118.5(4) . . ?
C32 C33 C34 117.9(4) . . ?
C32 C33 C35 121.0(4) . . ?
C34 C33 C35 121.1(4) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.4(4) . . ?
C31 C32 H32 119.3 . . ?
N23 C70 C69 116.7(4) . . ?
C71 C70 N23 109.2(5) . . ?
C71 C70 C69 134.0(5) . . ?
N1 C1 N2 110.1(4) . . ?
N1 C1 H1 124.9 . . ?
N2 C1 H1 124.9 . . ?
N22 C69 C70 117.3(4) . . ?
N22 C69 H69 121.3 . . ?
C70 C69 H69 121.3 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C63 120.1(4) . . ?
C63 C68 H68 120.0 . . ?
C68 C67 N22 120.7(4) . . ?
C66 C67 N22 119.2(4) . . ?
C66 C67 C68 120.1(4) . . ?
C58 C57 C56 118.9(4) . . ?
C58 C57 C59 120.0(4) . . ?
C56 C57 C59 121.1(4) . . ?
C34 C29 N11 119.8(4) . . ?
C30 C29 N11 118.9(4) . . ?
C30 C29 C34 121.4(4) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 C33 120.2(4) . . ?
C29 C34 H34 119.9 . . ?
N21 C61 C63 114.5(5) . . ?
N21 C61 C62 125.6(4) . . ?
C63 C61 C62 119.9(4) . . ?
C44 C43 N14 119.2(4) . . ?
C42 C43 N14 120.2(4) . . ?
C42 C43 C44 120.5(4) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8A 119.3 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C15 120.1(4) . . ?
C15 C20 H20 120.0 . . ?
N13 C37 C39 116.2(4) . . ?
N13 C37 C38 125.1(4) . . ?
C38 C37 C39 118.6(4) . . ?
N3 C4 C3 116.4(4) . . ?
N3 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C57 C56 H56 119.9 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.9 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 C67 120.0(4) . . ?
C65 C66 H66 120.0 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.9 . . ?
C56 C55 H55 119.5 . . ?
C56 C55 C54 121.1(4) . . ?
C54 C55 H55 119.5 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C65 C64 C63 120.2(4) . . ?
N11 C28 H28 122.1 . . ?
N11 C28 C27 115.8(4) . . ?
C27 C28 H28 122.1 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(4) . . ?
C18 C17 H17 119.6 . . ?
C53 C54 C55 118.6(4) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
N17 C51 C52 115.5(4) . . ?
C50 C51 N17 108.8(5) . . ?
C50 C51 C52 135.7(5) . . ?
N17 C49 N18 109.8(5) . . ?
N17 C49 H49 125.1 . . ?
N18 C49 H49 125.1 . . ?
N12 C35 C33 115.6(5) . . ?
N12 C35 C36 124.0(5) . . ?
C36 C35 C33 120.2(4) . . ?
C16 C15 C20 119.2(4) . . ?
C16 C15 C2AA 120.5(4) . . ?
C20 C15 C2AA 120.3(4) . . ?
N7 C22 C21 116.0(4) . . ?
C23 C22 N7 110.0(5) . . ?
C23 C22 C21 133.9(5) . . ?
N20 C59 C57 117.6(4) . . ?
N20 C59 C60 123.5(4) . . ?
C57 C59 C60 118.8(4) . . ?
C44 C39 C37 120.4(5) . . ?
C44 C39 C40 118.2(4) . . ?
C40 C39 C37 121.3(4) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(4) . . ?
C31 C30 H30 120.2 . . ?
C68 C63 C61 121.4(5) . . ?
C64 C63 C68 119.3(4) . . ?
C64 C63 C61 119.4(4) . . ?
N6 C21 C22 117.0(5) . . ?
N6 C21 H21 121.5 . . ?
C22 C21 H21 121.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C66 C65 C64 120.4(5) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(4) . . ?
C41 C40 H40 119.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C42 C41 119.5(5) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
N5 C2AA C15 118.9(4) . . ?
N5 C2AA C14 121.9(5) . . ?
C15 C2AA C14 119.1(4) . . ?
N14 C45 H45 121.7 . . ?
N14 C45 C46 116.6(5) . . ?
C46 C45 H45 121.7 . . ?
C47 N15 H15 125.8 . . ?
C48 N15 H15 125.8 . . ?
C48 N15 C47 108.3(6) . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
N9 C27 C28 114.8(4) . . ?
C26 C27 N9 109.3(4) . . ?
C26 C27 C28 135.9(5) . . ?
N9 C25 N10 109.7(4) . . ?
N9 C25 H25 125.2 . . ?
N10 C25 H25 125.2 . . ?
N19 C52 C51 114.7(4) . . ?
N19 C52 H52 122.6 . . ?
C51 C52 H52 122.6 . . ?
N16 C46 C45 117.0(5) . . ?
N16 C46 C47 109.8(5) . . ?
C47 C46 C45 133.1(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N2 C2 C3 105.4(4) . . ?
N2 C2 H2A 127.3 . . ?
C3 C2 H2A 127.3 . . ?
N18 C50 H50 127.5 . . ?
C51 C50 N18 105.0(5) . . ?
C51 C50 H50 127.5 . . ?
N7 C24 N8 110.7(5) . . ?
N7 C24 H24A 124.7 . . ?
N8 C24 H24A 124.7 . . ?
N24 C71 C70 106.1(5) . . ?
N24 C71 H71 127.0 . . ?
C70 C71 H71 127.0 . . ?
N10 C26 C27 105.9(5) . . ?
N10 C26 H26 127.0 . . ?
C27 C26 H26 127.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N23 C0AA N24 110.6(5) . . ?
N23 C0AA H0AA 124.7 . . ?
N24 C0AA H0AA 124.7 . . ?
N8 C23 H23 127.7 . . ?
C22 C23 N8 104.6(6) . . ?
C22 C23 H23 127.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N15 C47 C46 105.6(8) . . ?
N15 C47 H47 127.2 . . ?
C46 C47 H47 127.2 . . ?
C2AA C14 H14A 109.5 . . ?
C2AA C14 H14B 109.5 . . ?
C2AA C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N16 C48 N15 111.2(7) . . ?
N16 C48 H48 124.4 . . ?
N15 C48 H48 124.4 . . ?
N26 C75 C76 178.1(9) . . ?
F3AA B1 F2AA 114.7(6) . . ?
F3AA B1 F3 105.1(6) . . ?
F2AA B1 F3 100.4(6) . . ?
F4 B1 F3AA 113.9(6) . . ?
F4 B1 F2AA 116.2(6) . . ?
F4 B1 F3 104.1(7) . . ?
F4AA B0AA F6AA 105.5(6) . . ?
F5AA B0AA F6AA 107.7(6) . . ?
F5AA B0AA F4AA 106.1(6) . . ?
F7AA B0AA F6AA 109.9(7) . . ?
F7AA B0AA F4AA 112.8(6) . . ?
F7AA B0AA F5AA 114.4(7) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Cl4 C78 H78 109.7 . . ?
Cl5 C78 Cl4 109.4(5) . . ?
Cl5 C78 Cl6 112.1(5) . . ?
Cl5 C78 H78 109.7 . . ?
Cl6 C78 Cl4 106.3(5) . . ?
Cl6 C78 H78 109.7 . . ?
F13 B4 F15 110.8(9) . . ?
F13 B4 F16 94.4(9) . . ?
F13 B4 F14' 125.8(12) . . ?
F13 B4 F13' 83.1(10) . . ?
F15 B4 F16 90.5(8) . . ?
F15 B4 F14' 119.0(12) . . ?
F15 B4 F13' 91.5(10) . . ?
F14 B4 F13 120.5(12) . . ?
F14 B4 F15 125.0(13) . . ?
F14 B4 F16 103.4(10) . . ?
F14 B4 F14' 37.5(7) . . ?
F14 B4 F15' 97.8(12) . . ?
F14 B4 F16' 125.2(14) . . ?
F14 B4 F13' 76.9(10) . . ?
F14' B4 F16 66.2(8) . . ?
F14' B4 F13' 114.3(11) . . ?
F15' B4 F13 117.7(12) . . ?
F15' B4 F15 37.1(7) . . ?
F15' B4 F16 124.0(12) . . ?
F15' B4 F14' 114.7(13) . . ?
F15' B4 F16' 134.1(14) . . ?
F15' B4 F13' 58.5(9) . . ?
F16' B4 F13 29.1(7) . . ?
F16' B4 F15 109.1(11) . . ?
F16' B4 F16 65.3(8) . . ?
F16' B4 F14' 109.7(12) . . ?
F16' B4 F13' 112.2(12) . . ?
F13' B4 F16 177.2(13) . . ?
F16' F13 B4 75.2(15) . . ?
F15' F15 B4 64.8(12) . . ?
B4 F16 F14' 52.4(6) . . ?
F16' F16 B4 48.7(7) . . ?
F16' F16 F14' 87.6(7) . . ?
B4 F14 F13' 59.9(8) . . ?
F14' F14 B4 88.2(12) . . ?
F14' F14 F13' 147.8(12) . . ?
B4 F14' F16 61.4(7) . . ?
F14 F14' B4 54.3(9) . . ?
F14 F14' F16 115.4(12) . . ?
B4 F15' F13' 69.8(10) . . ?
F15 F15' B4 78.2(13) . . ?
F15 F15' F13' 136.2(17) . . ?
B4 F16' F16 66.0(9) . . ?
F13 F16' B4 75.7(15) . . ?
F13 F16' F16 141.7(19) . . ?
B4 F13' F14 43.2(6) . . ?
F15' F13' B4 51.6(8) . . ?
F15' F13' F14 73.3(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 33.4 0.2 ?
2 0.000 0.500 0.500 1161.4 403.7 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rja92
_database_code_depnum_ccdc_archive 'CCDC 1536590'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H66 Fe2 N24, 4(B F4), C0.5 H0.5 Cl2, O'
_chemical_formula_sum            'C72.50 H66.50 B4 Cl2 F16 Fe2 N24 O'
_chemical_formula_weight         1819.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         C72H66B4N24F16Fe2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.1516(9)
_cell_length_b                   16.1395(8)
_cell_length_c                   24.9544(11)
_cell_angle_alpha                73.358(4)
_cell_angle_beta                 76.332(5)
_cell_angle_gamma                73.466(5)
_cell_volume                     5160.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8603
_cell_measurement_temperature    240.43(10)
_cell_measurement_theta_max      73.4050
_cell_measurement_theta_min      2.9340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1855
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.1337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37020
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.627
_diffrn_reflns_theta_min         2.939
_diffrn_ambient_temperature      240.43(10)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -105.00   -8.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9063  -77.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   17.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9063   37.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -96.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9063  125.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega -111.00  -11.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9063  -57.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega  -45.00   -4.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   30.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
  6 omega -105.00  -80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -94.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   24.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -94.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00   97.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -94.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
  9 omega   48.00   74.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -94.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   27.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -94.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
 11 omega   79.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801   30.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   62.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   31.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   67.00  120.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801 -125.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   94.00  174.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  125.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
 16 omega   30.00   84.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega   68.00   94.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   63.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 20 omega   93.00  176.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801   45.0000    0.0000 83
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0733582000
_diffrn_orient_matrix_UB_12      -0.0195609000
_diffrn_orient_matrix_UB_13      -0.0537315000
_diffrn_orient_matrix_UB_21      0.0698400000
_diffrn_orient_matrix_UB_22      0.0498255000
_diffrn_orient_matrix_UB_23      0.0101035000
_diffrn_orient_matrix_UB_31      0.0548921000
_diffrn_orient_matrix_UB_32      -0.0873487000
_diffrn_orient_matrix_UB_33      0.0358319000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9740
_reflns_number_total             20325
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         20325
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1987
_refine_ls_R_factor_gt           0.1484
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.009
_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          0.3795
_refine_ls_wR_factor_ref         0.4516
_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
2. Restrained distances
 B4-F13 = B4-F14 = B4-F15 = B4-F16
 1.33 with sigma of 0.01
 F13-F14
 2.2 with sigma of 0.01
 F13-F15
 2.2 with sigma of 0.01
 F13-F16
 2.2 with sigma of 0.01
 F14-F15
 2.2 with sigma of 0.01
 F14-F16
 2.2 with sigma of 0.01
 F15-F16
 2.2 with sigma of 0.01
3. Others
 Fixed Sof: Cl3(0.5) Cl2(0.5) C73(0.5) H73(0.5)
 Fixed Uiso: F7(0.15) B2(0.15) F6(0.15) F5(0.15) F8(0.15) F15(0.15) B4(0.15)
 F16(0.15) F13(0.15) F14(0.15)
4.a Ternary CH refined with riding coordinates:
 C73(H73)
4.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C68(H68), C34(H34), N10(H10), N2(H2), C58(H58), N24(H24), C44(H44),
 C16(H16), C28(H28), C20(H20), N0AA(H0AA), C4(H4), C8(H8), C66(H66), C64(H64),
 C41(H41), C65(H65), C32(H32), C40(H40), C30(H30), C42(H42), C69(H69), C19(H19),
  C52(H52), C54(H54), C21(H21), C31(H31), N16(H16A), C55(H55), C56(H56),
 C18(H18), C9(H9), C10(H10A), C45(H45), C2(H2A), N8(H8A), C71(H71), C1(H1),
 C72(H72), C48(H48), C26(H26), C25(H25), C23(H23), C24(H24A), C47(H47)
4.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C12(H12A,H12B,H12C), C36(H36A,H36B,H36C), C60(H60A,H60B,
 H60C), C38(H38A,H38B,H38C), C14(H14A,H14B,H14C)
;
_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 0.41204(9) 0.64370(8) 0.79235(5) 0.0460(3) Uani 1 1 d . . . . .
Fe2 Fe 0.23539(10) 0.95118(8) 0.18028(5) 0.0498(3) Uani 1 1 d . . . . .
N11 N 0.4433(5) 0.7671(4) 0.7275(3) 0.0470(13) Uani 1 1 d . . . . .
N3 N 0.4632(4) 0.5553(4) 0.7316(2) 0.0435(13) Uani 1 1 d . . . . .
N6 N 0.2489(5) 0.8096(4) 0.2253(3) 0.0477(14) Uani 1 1 d . . . . .
N19 N 0.2508(5) 0.6857(4) 0.7827(3) 0.0482(14) Uani 1 1 d . . . . .
N20 N 0.1204(5) 0.8972(5) 0.5602(3) 0.0542(16) Uani 1 1 d . . . . .
N23 N 0.1940(5) 1.0907(4) 0.1455(3) 0.0484(14) Uani 1 1 d . . . . .
N4 N 0.3649(5) 0.5795(4) 0.5043(3) 0.0514(15) Uani 1 1 d . . . . .
N21 N 0.1136(5) 0.8824(4) 0.5084(3) 0.0527(15) Uani 1 1 d . . . . .
N14 N 0.3712(5) 0.9759(4) 0.1966(3) 0.0475(13) Uani 1 1 d . . . . .
N12 N 0.4680(6) 0.8971(4) 0.4749(2) 0.0528(16) Uani 1 1 d . . . . .
N22 N 0.1411(4) 1.0030(4) 0.2555(2) 0.0438(13) Uani 1 1 d . . . . .
N13 N 0.4340(6) 0.9591(4) 0.4289(3) 0.0562(16) Uani 1 1 d . . . . .
N5 N 0.3952(5) 0.6082(4) 0.4465(3) 0.0543(16) Uani 1 1 d . . . . .
N17 N 0.3454(5) 0.5558(4) 0.8626(3) 0.0549(16) Uani 1 1 d . . . . .
N1 N 0.5664(5) 0.5852(4) 0.8012(3) 0.0544(15) Uani 1 1 d . . . . .
N9 N 0.3731(5) 0.7426(5) 0.8419(3) 0.0549(15) Uani 1 1 d . . . . .
N15 N 0.3476(6) 0.9208(5) 0.1100(3) 0.0634(18) Uani 1 1 d . . . . .
C15 C 0.3583(6) 0.6730(4) 0.3543(3) 0.0432(15) Uani 1 1 d . . . . .
C33 C 0.4835(6) 0.8491(5) 0.5704(3) 0.0465(16) Uani 1 1 d . . . . .
C6 C 0.4433(5) 0.5657(4) 0.6360(3) 0.0435(15) Uani 1 1 d . . . . .
H6 H 0.4985 0.5907 0.6218 0.052 Uiso 1 1 calc R . . . .
C57 C 0.1766(5) 0.8383(4) 0.6486(3) 0.0424(14) Uani 1 1 d . . . . .
C68 C 0.1288(5) 0.9769(5) 0.3582(3) 0.0457(15) Uani 1 1 d . . . . .
H68 H 0.1633 1.0205 0.3529 0.055 Uiso 1 1 calc R . . . .
C34 C 0.4393(6) 0.8386(5) 0.6274(3) 0.0501(17) Uani 1 1 d . . . . .
H34 H 0.3768 0.8745 0.6373 0.060 Uiso 1 1 calc R . . . .
C5 C 0.4129(5) 0.5419(4) 0.6940(3) 0.0446(15) Uani 1 1 d . . . . .
C7 C 0.3931(5) 0.5532(4) 0.5981(3) 0.0432(15) Uani 1 1 d . . . . .
C63 C 0.0961(5) 0.9303(5) 0.4133(3) 0.0461(15) Uani 1 1 d . . . . .
C67 C 0.1089(6) 0.9570(5) 0.3108(3) 0.0483(16) Uani 1 1 d . . . . .
N10 N 0.3126(8) 0.8412(5) 0.8933(3) 0.076(2) Uani 1 1 d . . . . .
H10 H 0.2852 0.8626 0.9226 0.091 Uiso 1 1 calc R . . . .
N2 N 0.7258(6) 0.5427(6) 0.8087(4) 0.075(2) Uani 1 1 d . . . . .
H2 H 0.7812 0.5377 0.8193 0.090 Uiso 1 1 calc R . . . .
C58 C 0.2183(6) 0.7612(5) 0.6875(3) 0.0484(16) Uani 1 1 d . . . . .
H58 H 0.2534 0.7100 0.6751 0.058 Uiso 1 1 calc R . . . .
N24 N 0.1788(7) 1.2328(5) 0.1073(3) 0.068(2) Uani 1 1 d . . . . .
H24 H 0.1817 1.2818 0.0823 0.081 Uiso 1 1 calc R . . . .
C3 C 0.6131(6) 0.5316(5) 0.7657(3) 0.0512(17) Uani 1 1 d . . . . .
C70 C 0.1482(8) 1.1395(6) 0.1866(4) 0.063(2) Uani 1 1 d . . . . .
C35 C 0.4365(6) 0.9131(5) 0.5244(3) 0.0492(17) Uani 1 1 d . . . . .
C44 C 0.3857(6) 0.9574(5) 0.2929(3) 0.0508(17) Uani 1 1 d . . . . .
H44 H 0.3927 0.8967 0.2978 0.061 Uiso 1 1 calc R . . . .
N7 N 0.1166(5) 0.9158(5) 0.1566(3) 0.0570(17) Uani 1 1 d . . . . .
C61 C 0.1172(6) 0.9472(5) 0.4645(3) 0.0476(17) Uani 1 1 d . . . . .
C16 C 0.2890(6) 0.7195(5) 0.3189(3) 0.0489(17) Uani 1 1 d . . . . .
H16 H 0.2211 0.7262 0.3333 0.059 Uiso 1 1 calc R . . . .
C28 C 0.4152(6) 0.8362(5) 0.7468(3) 0.0488(16) Uani 1 1 d . . . . .
H28 H 0.4208 0.8913 0.7231 0.059 Uiso 1 1 calc R . . . .
C20 C 0.4594(6) 0.6624(5) 0.3313(3) 0.0493(17) Uani 1 1 d . . . . .
H20 H 0.5069 0.6317 0.3546 0.059 Uiso 1 1 calc R . . . .
C53 C 0.2068(6) 0.7619(5) 0.7438(3) 0.0459(16) Uani 1 1 d . . . . .
N0AA N 0.2829(7) 0.4728(6) 0.9411(3) 0.079(2) Uani 1 1 d . . . . .
H0AA H 0.2802 0.4321 0.9721 0.095 Uiso 1 1 calc R . . . .
C59 C 0.1798(5) 0.8341(5) 0.5899(3) 0.0453(15) Uani 1 1 d . . . . .
C43 C 0.3751(6) 1.0152(5) 0.2415(3) 0.0508(17) Uani 1 1 d . . . . .
C4 C 0.5583(6) 0.5158(5) 0.7299(3) 0.0508(18) Uani 1 1 d . . . . .
H4 H 0.5896 0.4780 0.7057 0.061 Uiso 1 1 calc R . . . .
C11 C 0.4238(6) 0.5832(4) 0.5358(3) 0.0463(16) Uani 1 1 d . . . . .
C8 C 0.3108(6) 0.5163(5) 0.6201(3) 0.0533(18) Uani 1 1 d . . . . .
H8 H 0.2774 0.5059 0.5957 0.064 Uiso 1 1 calc R . . . .
C66 C 0.0582(6) 0.8922(5) 0.3189(3) 0.0514(17) Uani 1 1 d . . . . .
H66 H 0.0471 0.8783 0.2875 0.062 Uiso 1 1 calc R . . . .
C13 C 0.3259(6) 0.6382(5) 0.4170(3) 0.0487(16) Uani 1 1 d . . . . .
C29 C 0.4863(6) 0.7760(5) 0.6697(3) 0.0469(16) Uani 1 1 d . . . . .
C64 C 0.0434(6) 0.8650(5) 0.4190(3) 0.0498(17) Uani 1 1 d . . . . .
H64 H 0.0216 0.8332 0.4552 0.060 Uiso 1 1 calc R . . . .
C41 C 0.3580(7) 1.1394(5) 0.2792(4) 0.0562(19) Uani 1 1 d . . . . .
H41 H 0.3468 1.2005 0.2744 0.067 Uiso 1 1 calc R . . . .
C65 C 0.0236(6) 0.8472(5) 0.3727(3) 0.0488(16) Uani 1 1 d . . . . .
H65 H -0.0129 0.8051 0.3776 0.059 Uiso 1 1 calc R . . . .
C32 C 0.5793(7) 0.7926(5) 0.5580(3) 0.0545(18) Uani 1 1 d . . . . .
H32 H 0.6119 0.7986 0.5206 0.065 Uiso 1 1 calc R . . . .
C40 C 0.3707(6) 1.0826(5) 0.3313(3) 0.0493(17) Uani 1 1 d . . . . .
H40 H 0.3691 1.1059 0.3616 0.059 Uiso 1 1 calc R . . . .
C30 C 0.5799(6) 0.7209(5) 0.6552(3) 0.0473(16) Uani 1 1 d . . . . .
H30 H 0.6117 0.6782 0.6833 0.057 Uiso 1 1 calc R . . . .
C39 C 0.3854(6) 0.9937(5) 0.3390(3) 0.0475(16) Uani 1 1 d . . . . .
C42 C 0.3621(6) 1.1038(5) 0.2340(4) 0.0558(19) Uani 1 1 d . . . . .
H42 H 0.3559 1.1411 0.1983 0.067 Uiso 1 1 calc R . . . .
C69 C 0.1165(6) 1.0904(5) 0.2433(3) 0.0454(15) Uani 1 1 d . . . . .
H69 H 0.0789 1.1204 0.2709 0.054 Uiso 1 1 calc R . . . .
C19 C 0.4903(7) 0.6964(5) 0.2749(4) 0.0571(19) Uani 1 1 d . . . . .
H19 H 0.5582 0.6865 0.2600 0.069 Uiso 1 1 calc R . . . .
C27 C 0.3742(6) 0.8282(5) 0.8064(4) 0.0553(18) Uani 1 1 d . . . . .
C52 C 0.1943(7) 0.6488(5) 0.8254(3) 0.0544(18) Uani 1 1 d . . . . .
H52 H 0.1250 0.6674 0.8289 0.065 Uiso 1 1 calc R . . . .
C54 C 0.1578(6) 0.8397(5) 0.7618(4) 0.0560(19) Uani 1 1 d . . . . .
H54 H 0.1491 0.8402 0.7998 0.067 Uiso 1 1 calc R . . . .
C21 C 0.1830(6) 0.7745(5) 0.2200(3) 0.0553(19) Uani 1 1 d . . . . .
H21 H 0.1795 0.7167 0.2396 0.066 Uiso 1 1 calc R . . . .
C17 C 0.3201(6) 0.7564(5) 0.2617(3) 0.0509(17) Uani 1 1 d . . . . .
C37 C 0.4053(6) 0.9303(5) 0.3938(3) 0.0489(17) Uani 1 1 d . . . . .
C31 C 0.6243(6) 0.7303(5) 0.5995(3) 0.0501(17) Uani 1 1 d . . . . .
H31 H 0.6863 0.6934 0.5899 0.060 Uiso 1 1 calc R . . . .
N16 N 0.4542(8) 0.8870(7) 0.0355(4) 0.090(3) Uani 1 1 d . . . . .
H16A H 0.4778 0.8682 0.0049 0.108 Uiso 1 1 calc R . . . .
C55 C 0.1217(6) 0.9171(6) 0.7225(3) 0.0557(19) Uani 1 1 d . . . . .
H55 H 0.0907 0.9700 0.7337 0.067 Uiso 1 1 calc R . . . .
C56 C 0.1330(6) 0.9135(5) 0.6669(3) 0.0525(17) Uani 1 1 d . . . . .
H56 H 0.1097 0.9653 0.6408 0.063 Uiso 1 1 calc R . . . .
C18 C 0.4205(6) 0.7458(6) 0.2396(4) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.4414 0.7712 0.2017 0.069 Uiso 1 1 calc R . . . .
C62 C 0.1388(6) 1.0325(5) 0.4621(3) 0.0525(17) Uani 1 1 d . . . . .
H62A H 0.0918 1.0806 0.4428 0.079 Uiso 1 1 calc GR . . . .
H62B H 0.2054 1.0339 0.4420 0.079 Uiso 1 1 calc GR . . . .
H62C H 0.1334 1.0385 0.5000 0.079 Uiso 1 1 calc GR . . . .
C9 C 0.2773(6) 0.4945(6) 0.6787(4) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.2212 0.4707 0.6928 0.070 Uiso 1 1 calc R . . . .
C12 C 0.5123(6) 0.6212(6) 0.5138(3) 0.0572(19) Uani 1 1 d . . . . .
H12A H 0.5408 0.6118 0.4765 0.086 Uiso 1 1 calc GR . . . .
H12B H 0.5609 0.5928 0.5385 0.086 Uiso 1 1 calc GR . . . .
H12C H 0.4931 0.6838 0.5120 0.086 Uiso 1 1 calc GR . . . .
C46 C 0.4386(7) 0.9399(6) 0.1100(3) 0.059(2) Uani 1 1 d . . . . .
C10 C 0.3279(6) 0.5085(5) 0.7162(3) 0.0512(17) Uani 1 1 d . . . . .
H10A H 0.3051 0.4956 0.7552 0.061 Uiso 1 1 calc R . . . .
C49 C 0.3646(8) 0.4917(6) 0.9086(4) 0.067(2) Uani 1 1 d . . . . .
C51 C 0.2406(7) 0.5776(6) 0.8681(4) 0.061(2) Uani 1 1 d . . . . .
C45 C 0.4463(7) 0.9719(6) 0.1550(3) 0.060(2) Uani 1 1 d . . . . .
H45 H 0.5033 0.9898 0.1551 0.072 Uiso 1 1 calc R . . . .
C2 C 0.7138(7) 0.5024(6) 0.7681(4) 0.069(2) Uani 1 1 d . . . . .
H2A H 0.7623 0.4650 0.7478 0.083 Uiso 1 1 calc R . . . .
N8 N -0.0095(8) 0.8923(7) 0.1310(5) 0.096(3) Uani 1 1 d . . . . .
H8A H -0.0603 0.9006 0.1152 0.115 Uiso 1 1 calc R . . . .
C71 C 0.1375(8) 1.2243(5) 0.1633(4) 0.065(2) Uani 1 1 d . . . . .
H71 H 0.1074 1.2704 0.1815 0.079 Uiso 1 1 calc R . . . .
C1 C 0.6352(7) 0.5904(6) 0.8280(4) 0.062(2) Uani 1 1 d . . . . .
H1 H 0.6226 0.6221 0.8557 0.075 Uiso 1 1 calc R . . . .
C36 C 0.3529(7) 0.9934(6) 0.5373(4) 0.062(2) Uani 1 1 d . . . . .
H36A H 0.3694 1.0160 0.5647 0.093 Uiso 1 1 calc GR . . . .
H36B H 0.2909 0.9753 0.5522 0.093 Uiso 1 1 calc GR . . . .
H36C H 0.3461 1.0391 0.5030 0.093 Uiso 1 1 calc GR . . . .
C72 C 0.2135(8) 1.1512(7) 0.0984(4) 0.070(2) Uani 1 1 d . . . . .
H72 H 0.2470 1.1384 0.0639 0.084 Uiso 1 1 calc R . . . .
C48 C 0.3618(9) 0.8910(7) 0.0644(4) 0.075(3) Uani 1 1 d . . . . .
H48 H 0.3127 0.8745 0.0535 0.089 Uiso 1 1 calc R . . . .
C26 C 0.3379(7) 0.8882(6) 0.8383(4) 0.064(2) Uani 1 1 d . . . . .
H26 H 0.3311 0.9493 0.8259 0.077 Uiso 1 1 calc R . . . .
C22 C 0.1122(6) 0.8295(6) 0.1815(4) 0.0569(19) Uani 1 1 d . . . . .
C25 C 0.3399(9) 0.7552(7) 0.8914(4) 0.078(3) Uani 1 1 d . . . . .
H25 H 0.3350 0.7090 0.9235 0.093 Uiso 1 1 calc R . . . .
C60 C 0.2559(7) 0.7597(6) 0.5652(4) 0.065(2) Uani 1 1 d . . . . .
H60A H 0.2268 0.7098 0.5724 0.098 Uiso 1 1 calc GR . . . .
H60B H 0.3145 0.7417 0.5826 0.098 Uiso 1 1 calc GR . . . .
H60C H 0.2741 0.7811 0.5250 0.098 Uiso 1 1 calc GR . . . .
C50 C 0.2008(8) 0.5290(7) 0.9176(4) 0.075(3) Uani 1 1 d . . . . .
H50A H 0.1599 0.4950 0.9110 0.090 Uiso 1 1 calc R . . . .
H50B H 0.1600 0.5670 0.9424 0.090 Uiso 1 1 calc R . . . .
C23 C 0.0372(9) 0.8144(8) 0.1674(5) 0.081(3) Uani 1 1 d . . . . .
H23 H 0.0173 0.7608 0.1792 0.097 Uiso 1 1 calc R . . . .
C38 C 0.3911(8) 0.8370(6) 0.4086(4) 0.068(2) Uani 1 1 d . . . . .
H38A H 0.4441 0.8018 0.3868 0.103 Uiso 1 1 calc GR . . . .
H38B H 0.3281 0.8381 0.4000 0.103 Uiso 1 1 calc GR . . . .
H38C H 0.3921 0.8116 0.4483 0.103 Uiso 1 1 calc GR . . . .
C24 C 0.0442(10) 0.9497(8) 0.1274(5) 0.092(4) Uani 1 1 d . . . . .
H24A H 0.0314 1.0081 0.1060 0.110 Uiso 1 1 calc R . . . .
C47 C 0.5061(9) 0.9186(11) 0.0631(5) 0.106(5) Uani 1 1 d . . . . .
H47 H 0.5720 0.9243 0.0524 0.127 Uiso 1 1 calc R . . . .
C14 C 0.2163(8) 0.6500(8) 0.4416(4) 0.083(3) Uani 1 1 d . . . . .
H14A H 0.2085 0.6230 0.4815 0.124 Uiso 1 1 calc GR . . . .
H14B H 0.1857 0.6222 0.4232 0.124 Uiso 1 1 calc GR . . . .
H14C H 0.1849 0.7123 0.4357 0.124 Uiso 1 1 calc GR . . . .
F12 F 0.6118(7) 0.7389(7) 0.8936(5) 0.137(3) Uiso 1 1 d . . . . .
F7 F 0.2150(8) 0.9546(8) 0.9711(5) 0.150 Uiso 1 1 d . . . . .
F10 F 0.6532(8) 0.7174(7) 0.9807(5) 0.150(3) Uiso 1 1 d . . . . .
B2 B 0.225(2) 1.033(2) 0.9517(13) 0.150 Uiso 1 1 d . . . . .
F6 F 0.2524(8) 1.0757(7) 0.9835(5) 0.150 Uiso 1 1 d . . . . .
F5 F 0.1634(8) 1.1000(8) 0.9208(5) 0.150 Uiso 1 1 d . . . . .
B3 B 0.5789(9) 0.7299(9) 0.9522(5) 0.074(3) Uani 1 1 d . . . . .
F3 F 0.1496(9) 1.4329(8) 0.1267(5) 0.169(5) Uani 1 1 d . . . . .
F1 F 0.1463(9) 1.4157(6) 0.0458(4) 0.159(4) Uani 1 1 d . . . . .
B1 B 0.0940(9) 1.4586(9) 0.0878(6) 0.076(3) Uani 1 1 d . . . . .
F2 F 0.0168(7) 1.4184(7) 0.1142(5) 0.147(4) Uani 1 1 d . . . . .
F4 F 0.0743(17) 1.5445(8) 0.0656(8) 0.296(11) Uani 1 1 d . . . . .
F8 F 0.3078(9) 1.0358(7) 0.9069(5) 0.150 Uiso 1 1 d . . . . .
F9 F 0.5660(15) 0.6426(14) 0.9709(9) 0.255(8) Uiso 1 1 d . . . . .
F15 F -0.0226(7) 0.6980(5) 0.3271(4) 0.150 Uiso 1 1 d D . . . .
B4 B -0.0078(8) 0.6225(7) 0.3119(5) 0.150 Uiso 1 1 d D . . . .
F16 F 0.0897(6) 0.5904(6) 0.2962(4) 0.150 Uiso 1 1 d D . . . .
F13 F -0.0451(7) 0.5621(6) 0.3548(4) 0.150 Uiso 1 1 d D . . . .
F14 F -0.0569(7) 0.6387(6) 0.2684(4) 0.150 Uiso 1 1 d D . . . .
Cl3 Cl 0.3565(4) 0.6614(3) 0.11756(17) 0.0729(13) Uani 0.5 1 d . . P . .
Cl2 Cl 0.2167(4) 0.7451(4) 0.0404(2) 0.0745(12) Uani 0.5 1 d . . P . .
C73 C 0.273(3) 0.6506(15) 0.0758(9) 0.108(10) Uani 0.5 1 d . . P . .
H73 H 0.2208 0.6244 0.1029 0.129 Uiso 0.5 1 calc R . P . .
Cl1 Cl 0.3448(5) 0.5694(3) 0.0383(2) 0.157(2) Uani 1 1 d . . . . .
F11' F 0.4834(11) 0.7568(9) 0.9726(6) 0.182(5) Uiso 1 1 d . . . . .
O12 O 0.7742(5) 0.5972(5) 0.4787(3) 0.0766(18) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N11 2.257(7) . ?
Fe1 N3 2.234(6) . ?
Fe1 N19 2.238(6) . ?
Fe1 N17 2.129(7) . ?
Fe1 N1 2.156(7) . ?
Fe1 N9 2.165(6) . ?
Fe2 N6 2.214(6) . ?
Fe2 N23 2.131(6) . ?
Fe2 N14 2.218(6) . ?
Fe2 N22 2.255(6) . ?
Fe2 N15 2.138(8) . ?
Fe2 N7 2.169(6) . ?
N11 C28 1.264(9) . ?
N11 C29 1.411(10) . ?
N3 C5 1.397(9) . ?
N3 C4 1.312(10) . ?
N6 C21 1.270(11) . ?
N6 C17 1.439(9) . ?
N19 C53 1.417(9) . ?
N19 C52 1.279(11) . ?
N20 N21 1.409(8) . ?
N20 C59 1.291(9) . ?
N23 C70 1.397(10) . ?
N23 C72 1.323(11) . ?
N4 N5 1.386(9) . ?
N4 C11 1.297(9) . ?
N21 C61 1.282(10) . ?
N14 C43 1.453(9) . ?
N14 C45 1.301(10) . ?
N12 N13 1.370(9) . ?
N12 C35 1.285(10) . ?
N22 C67 1.405(9) . ?
N22 C69 1.314(9) . ?
N13 C37 1.289(9) . ?
N5 C13 1.266(10) . ?
N17 C49 1.329(11) . ?
N17 C51 1.406(12) . ?
N1 C3 1.346(10) . ?
N1 C1 1.336(10) . ?
N9 C27 1.413(11) . ?
N9 C25 1.265(11) . ?
N15 C46 1.407(12) . ?
N15 C48 1.311(11) . ?
C15 C16 1.384(9) . ?
C15 C20 1.391(11) . ?
C15 C13 1.511(10) . ?
C33 C34 1.396(11) . ?
C33 C35 1.454(10) . ?
C33 C32 1.423(11) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(10) . ?
C6 C7 1.396(10) . ?
C57 C58 1.415(9) . ?
C57 C59 1.474(10) . ?
C57 C56 1.350(10) . ?
C68 H68 0.9300 . ?
C68 C63 1.405(10) . ?
C68 C67 1.418(10) . ?
C34 H34 0.9300 . ?
C34 C29 1.383(10) . ?
C5 C10 1.388(12) . ?
C7 C11 1.487(10) . ?
C7 C8 1.384(11) . ?
C63 C61 1.492(10) . ?
C63 C64 1.413(11) . ?
C67 C66 1.373(11) . ?
N10 H10 0.8600 . ?
N10 C26 1.382(12) . ?
N10 C25 1.343(13) . ?
N2 H2 0.8600 . ?
N2 C2 1.416(13) . ?
N2 C1 1.352(12) . ?
C58 H58 0.9300 . ?
C58 C53 1.380(10) . ?
N24 H24 0.8600 . ?
N24 C71 1.365(12) . ?
N24 C72 1.331(12) . ?
C3 C4 1.427(11) . ?
C3 C2 1.377(12) . ?
C70 C69 1.445(11) . ?
C70 C71 1.304(12) . ?
C35 C36 1.540(12) . ?
C44 H44 0.9300 . ?
C44 C43 1.366(11) . ?
C44 C39 1.434(9) . ?
N7 C22 1.366(11) . ?
N7 C24 1.300(11) . ?
C61 C62 1.476(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(11) . ?
C28 H28 0.9300 . ?
C28 C27 1.446(11) . ?
C20 H20 0.9300 . ?
C20 C19 1.370(11) . ?
C53 C54 1.393(11) . ?
N0AA H0AA 0.8600 . ?
N0AA C49 1.307(13) . ?
N0AA C50 1.391(13) . ?
C59 C60 1.536(10) . ?
C43 C42 1.352(11) . ?
C4 H4 0.9300 . ?
C11 C12 1.472(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(12) . ?
C66 H66 0.9300 . ?
C66 C65 1.380(11) . ?
C13 C14 1.505(13) . ?
C29 C30 1.401(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.375(11) . ?
C41 H41 0.9300 . ?
C41 C40 1.377(11) . ?
C41 C42 1.389(12) . ?
C65 H65 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.355(11) . ?
C40 H40 0.9300 . ?
C40 C39 1.353(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(11) . ?
C39 C37 1.486(11) . ?
C42 H42 0.9300 . ?
C69 H69 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.395(11) . ?
C27 C26 1.342(11) . ?
C52 H52 0.9300 . ?
C52 C51 1.445(11) . ?
C54 H54 0.9300 . ?
C54 C55 1.399(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.475(11) . ?
C17 C18 1.377(12) . ?
C37 C38 1.505(12) . ?
C31 H31 0.9300 . ?
N16 H16A 0.8600 . ?
N16 C48 1.330(15) . ?
N16 C47 1.390(15) . ?
C55 H55 0.9300 . ?
C55 C56 1.373(11) . ?
C56 H56 0.9300 . ?
C18 H18 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.405(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C46 C45 1.400(12) . ?
C46 C47 1.384(12) . ?
C10 H10A 0.9300 . ?
C51 C50 1.351(13) . ?
C45 H45 0.9300 . ?
C2 H2A 0.9300 . ?
N8 H8A 0.8600 . ?
N8 C23 1.414(14) . ?
N8 C24 1.328(15) . ?
C71 H71 0.9300 . ?
C1 H1 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C72 H72 0.9300 . ?
C48 H48 0.9300 . ?
C26 H26 0.9300 . ?
C22 C23 1.297(13) . ?
C25 H25 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C23 H23 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C24 H24A 0.9300 . ?
C47 H47 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
F12 B3 1.405(15) . ?
F7 B2 1.25(3) . ?
F10 B3 1.343(15) . ?
B2 F6 1.37(3) . ?
B2 F5 1.35(3) . ?
B2 F8 1.42(3) . ?
B3 F9 1.40(2) . ?
B3 F11' 1.320(17) . ?
F3 B1 1.295(15) . ?
F1 B1 1.371(16) . ?
B1 F2 1.366(17) . ?
B1 F4 1.311(17) . ?
F15 B4 1.325(9) . ?
B4 F16 1.334(9) . ?
B4 F13 1.344(9) . ?
B4 F14 1.350(9) . ?
Cl3 C73 1.82(3) . ?
Cl2 C73 1.62(2) . ?
C73 H73 0.9800 . ?
C73 Cl1 1.77(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N11 95.4(2) . . ?
N3 Fe1 N19 97.0(2) . . ?
N19 Fe1 N11 91.0(2) . . ?
N17 Fe1 N11 162.8(3) . . ?
N17 Fe1 N3 98.3(2) . . ?
N17 Fe1 N19 77.2(3) . . ?
N17 Fe1 N1 98.4(3) . . ?
N17 Fe1 N9 89.8(3) . . ?
N1 Fe1 N11 94.7(2) . . ?
N1 Fe1 N3 77.0(2) . . ?
N1 Fe1 N19 172.0(2) . . ?
N1 Fe1 N9 101.4(3) . . ?
N9 Fe1 N11 76.6(2) . . ?
N9 Fe1 N3 171.8(3) . . ?
N9 Fe1 N19 85.3(2) . . ?
N6 Fe2 N14 100.8(2) . . ?
N6 Fe2 N22 94.3(2) . . ?
N23 Fe2 N6 169.1(3) . . ?
N23 Fe2 N14 86.4(2) . . ?
N23 Fe2 N22 77.3(2) . . ?
N23 Fe2 N15 96.3(3) . . ?
N23 Fe2 N7 97.3(3) . . ?
N14 Fe2 N22 91.4(2) . . ?
N15 Fe2 N6 93.3(3) . . ?
N15 Fe2 N14 75.9(3) . . ?
N15 Fe2 N22 166.2(3) . . ?
N15 Fe2 N7 96.6(3) . . ?
N7 Fe2 N6 76.6(3) . . ?
N7 Fe2 N14 172.1(3) . . ?
N7 Fe2 N22 96.3(3) . . ?
C28 N11 Fe1 113.5(5) . . ?
C28 N11 C29 118.0(7) . . ?
C29 N11 Fe1 128.4(5) . . ?
C5 N3 Fe1 130.6(4) . . ?
C4 N3 Fe1 111.5(4) . . ?
C4 N3 C5 117.7(6) . . ?
C21 N6 Fe2 115.1(5) . . ?
C21 N6 C17 117.8(7) . . ?
C17 N6 Fe2 127.0(5) . . ?
C53 N19 Fe1 125.8(5) . . ?
C52 N19 Fe1 113.0(5) . . ?
C52 N19 C53 118.9(7) . . ?
C59 N20 N21 115.1(6) . . ?
C70 N23 Fe2 113.2(5) . . ?
C72 N23 Fe2 140.5(6) . . ?
C72 N23 C70 104.6(7) . . ?
C11 N4 N5 114.8(7) . . ?
C61 N21 N20 117.2(7) . . ?
C43 N14 Fe2 125.8(5) . . ?
C45 N14 Fe2 114.2(5) . . ?
C45 N14 C43 118.3(7) . . ?
C35 N12 N13 119.2(7) . . ?
C67 N22 Fe2 130.2(5) . . ?
C69 N22 Fe2 111.4(5) . . ?
C69 N22 C67 118.4(6) . . ?
C37 N13 N12 116.8(7) . . ?
C13 N5 N4 115.5(7) . . ?
C49 N17 Fe1 143.1(7) . . ?
C49 N17 C51 104.4(8) . . ?
C51 N17 Fe1 112.0(5) . . ?
C3 N1 Fe1 112.5(5) . . ?
C1 N1 Fe1 140.0(6) . . ?
C1 N1 C3 107.2(7) . . ?
C27 N9 Fe1 111.0(5) . . ?
C25 N9 Fe1 143.5(7) . . ?
C25 N9 C27 105.0(7) . . ?
C46 N15 Fe2 112.8(5) . . ?
C48 N15 Fe2 141.6(8) . . ?
C48 N15 C46 105.6(9) . . ?
C16 C15 C20 118.5(7) . . ?
C16 C15 C13 121.2(7) . . ?
C20 C15 C13 120.2(6) . . ?
C34 C33 C35 123.5(7) . . ?
C34 C33 C32 116.7(7) . . ?
C32 C33 C35 119.8(7) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(7) . . ?
C7 C6 H6 119.2 . . ?
C58 C57 C59 119.5(6) . . ?
C56 C57 C58 118.5(7) . . ?
C56 C57 C59 122.0(6) . . ?
C63 C68 H68 120.2 . . ?
C63 C68 C67 119.6(7) . . ?
C67 C68 H68 120.2 . . ?
C33 C34 H34 119.3 . . ?
C29 C34 C33 121.5(8) . . ?
C29 C34 H34 119.3 . . ?
C6 C5 N3 121.2(7) . . ?
C6 C5 C10 120.5(7) . . ?
C10 C5 N3 118.3(7) . . ?
C6 C7 C11 120.8(7) . . ?
C8 C7 C6 118.2(7) . . ?
C8 C7 C11 120.9(6) . . ?
C68 C63 C61 121.7(7) . . ?
C68 C63 C64 117.9(7) . . ?
C64 C63 C61 120.3(7) . . ?
N22 C67 C68 120.3(7) . . ?
C66 C67 N22 119.7(7) . . ?
C66 C67 C68 120.0(7) . . ?
C26 N10 H10 127.2 . . ?
C25 N10 H10 127.2 . . ?
C25 N10 C26 105.6(7) . . ?
C2 N2 H2 125.9 . . ?
C1 N2 H2 125.9 . . ?
C1 N2 C2 108.1(7) . . ?
C57 C58 H58 120.0 . . ?
C53 C58 C57 120.0(7) . . ?
C53 C58 H58 120.0 . . ?
C71 N24 H24 126.3 . . ?
C72 N24 H24 126.3 . . ?
C72 N24 C71 107.3(7) . . ?
N1 C3 C4 119.8(7) . . ?
N1 C3 C2 111.3(8) . . ?
C2 C3 C4 128.9(8) . . ?
N23 C70 C69 117.2(7) . . ?
C71 C70 N23 109.7(8) . . ?
C71 C70 C69 132.9(8) . . ?
N12 C35 C33 116.3(7) . . ?
N12 C35 C36 124.2(7) . . ?
C33 C35 C36 119.6(7) . . ?
C43 C44 H44 121.3 . . ?
C43 C44 C39 117.5(7) . . ?
C39 C44 H44 121.3 . . ?
C22 N7 Fe2 112.0(5) . . ?
C24 N7 Fe2 141.5(8) . . ?
C24 N7 C22 106.5(8) . . ?
N21 C61 C63 113.8(7) . . ?
N21 C61 C62 125.7(7) . . ?
C62 C61 C63 120.5(6) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
N11 C28 H28 120.5 . . ?
N11 C28 C27 119.0(7) . . ?
C27 C28 H28 120.5 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.1(7) . . ?
C19 C20 H20 119.5 . . ?
C58 C53 N19 120.3(6) . . ?
C58 C53 C54 119.8(7) . . ?
C54 C53 N19 119.8(7) . . ?
C49 N0AA H0AA 125.5 . . ?
C49 N0AA C50 109.0(8) . . ?
C50 N0AA H0AA 125.5 . . ?
N20 C59 C57 117.4(6) . . ?
N20 C59 C60 122.4(7) . . ?
C57 C59 C60 120.1(6) . . ?
C44 C43 N14 115.6(7) . . ?
C42 C43 N14 122.3(7) . . ?
C42 C43 C44 122.0(7) . . ?
N3 C4 C3 119.1(6) . . ?
N3 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N4 C11 C7 116.1(7) . . ?
N4 C11 C12 124.1(7) . . ?
C12 C11 C7 119.6(6) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(7) . . ?
C9 C8 H8 119.6 . . ?
C67 C66 H66 119.4 . . ?
C67 C66 C65 121.2(7) . . ?
C65 C66 H66 119.4 . . ?
N5 C13 C15 115.6(7) . . ?
N5 C13 C14 124.1(7) . . ?
C14 C13 C15 119.9(7) . . ?
C34 C29 N11 121.7(7) . . ?
C34 C29 C30 119.6(7) . . ?
C30 C29 N11 118.7(6) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 C63 121.8(7) . . ?
C65 C64 H64 119.1 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.8(7) . . ?
C42 C41 H41 120.6 . . ?
C66 C65 H65 120.3 . . ?
C64 C65 C66 119.5(7) . . ?
C64 C65 H65 120.3 . . ?
C33 C32 H32 119.2 . . ?
C31 C32 C33 121.6(7) . . ?
C31 C32 H32 119.2 . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.2(7) . . ?
C39 C40 H40 119.4 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(7) . . ?
C31 C30 H30 120.2 . . ?
C44 C39 C37 117.6(7) . . ?
C40 C39 C44 119.9(7) . . ?
C40 C39 C37 122.5(6) . . ?
C43 C42 C41 120.5(8) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.8 . . ?
N22 C69 C70 119.6(7) . . ?
N22 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.5(8) . . ?
C18 C19 H19 119.8 . . ?
N9 C27 C28 118.8(7) . . ?
C26 C27 N9 108.7(8) . . ?
C26 C27 C28 132.5(8) . . ?
N19 C52 H52 120.8 . . ?
N19 C52 C51 118.4(8) . . ?
C51 C52 H52 120.8 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(8) . . ?
C55 C54 H54 120.1 . . ?
N6 C21 H21 121.5 . . ?
N6 C21 C22 117.0(7) . . ?
C22 C21 H21 121.5 . . ?
C16 C17 N6 121.2(7) . . ?
C18 C17 N6 118.5(8) . . ?
C18 C17 C16 120.3(7) . . ?
N13 C37 C39 117.0(7) . . ?
N13 C37 C38 120.8(7) . . ?
C39 C37 C38 122.1(6) . . ?
C32 C31 C30 120.9(7) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C48 N16 H16A 125.9 . . ?
C48 N16 C47 108.2(8) . . ?
C47 N16 H16A 125.9 . . ?
C54 C55 H55 120.6 . . ?
C56 C55 C54 118.7(8) . . ?
C56 C55 H55 120.6 . . ?
C57 C56 C55 122.9(7) . . ?
C57 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.1(9) . . ?
C17 C18 H18 120.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(8) . . ?
C10 C9 H9 119.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C45 C46 N15 118.5(8) . . ?
C47 C46 N15 108.6(9) . . ?
C47 C46 C45 132.8(10) . . ?
C5 C10 C9 118.5(8) . . ?
C5 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
N0AA C49 N17 111.9(9) . . ?
N17 C51 C52 118.5(8) . . ?
C50 C51 N17 109.9(8) . . ?
C50 C51 C52 131.4(10) . . ?
N14 C45 C46 117.8(8) . . ?
N14 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
N2 C2 H2A 128.3 . . ?
C3 C2 N2 103.5(8) . . ?
C3 C2 H2A 128.3 . . ?
C23 N8 H8A 128.5 . . ?
C24 N8 H8A 128.5 . . ?
C24 N8 C23 102.9(8) . . ?
N24 C71 H71 126.3 . . ?
C70 C71 N24 107.5(8) . . ?
C70 C71 H71 126.3 . . ?
N1 C1 N2 109.9(8) . . ?
N1 C1 H1 125.1 . . ?
N2 C1 H1 125.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N23 C72 N24 110.8(8) . . ?
N23 C72 H72 124.6 . . ?
N24 C72 H72 124.6 . . ?
N15 C48 N16 112.5(10) . . ?
N15 C48 H48 123.8 . . ?
N16 C48 H48 123.8 . . ?
N10 C26 H26 126.7 . . ?
C27 C26 N10 106.5(8) . . ?
C27 C26 H26 126.7 . . ?
N7 C22 C21 119.1(7) . . ?
C23 C22 N7 108.4(8) . . ?
C23 C22 C21 132.4(9) . . ?
N9 C25 N10 114.0(9) . . ?
N9 C25 H25 123.0 . . ?
N10 C25 H25 123.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N0AA C50 H50A 110.8 . . ?
N0AA C50 H50B 110.8 . . ?
C51 C50 N0AA 104.7(9) . . ?
C51 C50 H50A 110.8 . . ?
C51 C50 H50B 110.8 . . ?
H50A C50 H50B 108.9 . . ?
N8 C23 H23 125.5 . . ?
C22 C23 N8 109.1(10) . . ?
C22 C23 H23 125.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C24 N8 113.1(9) . . ?
N7 C24 H24A 123.5 . . ?
N8 C24 H24A 123.5 . . ?
N16 C47 H47 127.5 . . ?
C46 C47 N16 105.1(10) . . ?
C46 C47 H47 127.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F7 B2 F6 121(2) . . ?
F7 B2 F5 126(3) . . ?
F7 B2 F8 110(2) . . ?
F6 B2 F8 97(2) . . ?
F5 B2 F6 102(2) . . ?
F5 B2 F8 93(2) . . ?
F12 B3 F9 103.0(13) . . ?
F10 B3 F12 112.9(11) . . ?
F10 B3 F9 96.6(12) . . ?
F11' B3 F12 120.8(11) . . ?
F11' B3 F10 123.5(12) . . ?
F11' B3 F9 87.8(13) . . ?
F3 B1 F1 105.8(11) . . ?
F3 B1 F2 101.6(12) . . ?
F3 B1 F4 114.5(16) . . ?
F2 B1 F1 106.1(13) . . ?
F4 B1 F1 108.5(14) . . ?
F4 B1 F2 119.2(14) . . ?
F15 B4 F16 110.1(8) . . ?
F15 B4 F13 110.6(8) . . ?
F15 B4 F14 108.5(8) . . ?
F16 B4 F13 109.5(8) . . ?
F16 B4 F14 110.3(8) . . ?
F13 B4 F14 107.8(8) . . ?
Cl3 C73 H73 106.5 . . ?
Cl2 C73 Cl3 113.1(13) . . ?
Cl2 C73 H73 106.5 . . ?
Cl2 C73 Cl1 118.4(12) . . ?
Cl1 C73 Cl3 105.2(17) . . ?
Cl1 C73 H73 106.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.037 0.037 1458.8 431.4 ?


_olex2_submission_special_instructions 'No special instructions were received'
