# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1487353'
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        FeTMP4MePYNO2BF4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H66 Fe N6 O2, B F4'
_chemical_formula_sum            'C68 H66 B F4 Fe N6 O2'
_chemical_formula_weight         1141.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   25.480(6)
_cell_length_b                   14.606(3)
_cell_length_c                   17.569(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.161(3)
_cell_angle_gamma                90
_cell_volume                     5966(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6633
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      31.14

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             2396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.316
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            50370
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7218
_reflns_number_gt                6683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.1.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+13.6537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7218
_refine_ls_number_parameters     401
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1941
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_restrained_S_all      1.283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.2500 0.2500 0.5000 0.02578(17) Uani 1 2 d S . P . .
O1 O 0.29326(9) 0.13551(16) 0.50036(15) 0.0358(5) Uani 1 1 d . . . . .
N1 N 0.28688(11) 0.32648(18) 0.43890(16) 0.0271(5) Uani 1 1 d . . . . .
N2 N 0.31261(11) 0.29128(18) 0.61011(16) 0.0285(6) Uani 1 1 d . . . . .
N3 N 0.34703(11) 0.13765(18) 0.50381(17) 0.0298(6) Uani 1 1 d . . . . .
C1 C 0.26685(13) 0.3366(2) 0.35369(19) 0.0291(7) Uani 1 1 d . . . . .
C2 C 0.30177(14) 0.4027(2) 0.3347(2) 0.0346(7) Uani 1 1 d . . . . .
H2 H 0.2976 0.4212 0.2806 0.042 Uiso 1 1 calc R U . . .
C3 C 0.34158(14) 0.4334(2) 0.4082(2) 0.0335(7) Uani 1 1 d . . . . .
H3 H 0.3703 0.4781 0.4154 0.040 Uiso 1 1 calc R U . . .
C4 C 0.33256(12) 0.3860(2) 0.4738(2) 0.0285(7) Uani 1 1 d . . . . .
C5 C 0.36562(13) 0.3991(2) 0.5588(2) 0.0285(6) Uani 1 1 d . . . . .
C6 C 0.35638(13) 0.3521(2) 0.6218(2) 0.0295(7) Uani 1 1 d . . . . .
C7 C 0.39078(14) 0.3637(2) 0.7097(2) 0.0345(7) Uani 1 1 d . . . . .
H7 H 0.4237 0.4017 0.7343 0.041 Uiso 1 1 calc R U . . .
C8 C 0.36745(14) 0.3103(2) 0.7505(2) 0.0364(8) Uani 1 1 d . . . . .
H8 H 0.3810 0.3037 0.8092 0.044 Uiso 1 1 calc R U . . .
C9 C 0.31827(13) 0.2652(2) 0.68862(19) 0.0296(7) Uani 1 1 d . . . . .
C10 C 0.28135(13) 0.2067(2) 0.70626(19) 0.0290(7) Uani 1 1 d . . . . .
C11 C 0.41172(13) 0.4709(2) 0.58500(19) 0.0294(7) Uani 1 1 d . . . . .
C12 C 0.39875(15) 0.5599(2) 0.6027(2) 0.0366(8) Uani 1 1 d . . . . .
C13 C 0.44203(17) 0.6260(2) 0.6276(2) 0.0399(8) Uani 1 1 d . . . . .
H13 H 0.4332 0.6865 0.6385 0.048 Uiso 1 1 calc R U . . .
C14 C 0.49782(16) 0.6059(2) 0.6369(2) 0.0383(8) Uani 1 1 d . . . . .
C15 C 0.50926(15) 0.5181(2) 0.6183(2) 0.0350(7) Uani 1 1 d . . . . .
H15 H 0.5470 0.5038 0.6235 0.042 Uiso 1 1 calc R U . . .
C16 C 0.46748(13) 0.4501(2) 0.59216(19) 0.0291(7) Uani 1 1 d . . . . .
C17 C 0.33900(17) 0.5829(3) 0.5958(3) 0.0519(10) Uani 1 1 d . . . . .
H17A H 0.3107 0.5689 0.5393 0.062 Uiso 1 1 calc R U . . .
H17B H 0.3371 0.6482 0.6073 0.062 Uiso 1 1 calc R U . . .
H17C H 0.3306 0.5465 0.6363 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5448(2) 0.6771(3) 0.6661(3) 0.0531(11) Uani 1 1 d . . . . .
H18A H 0.5295 0.7346 0.6774 0.064 Uiso 1 1 calc R U . . .
H18B H 0.5590 0.6871 0.6227 0.064 Uiso 1 1 calc R U . . .
H18C H 0.5765 0.6558 0.7172 0.064 Uiso 1 1 calc R U . . .
C19 C 0.48249(14) 0.3553(2) 0.5745(2) 0.0371(8) Uani 1 1 d . . . . .
H19A H 0.4518 0.3321 0.5233 0.044 Uiso 1 1 calc R U . . .
H19B H 0.4868 0.3148 0.6211 0.044 Uiso 1 1 calc R U . . .
H19C H 0.5187 0.3571 0.5674 0.044 Uiso 1 1 calc R U . . .
C20 C 0.29539(13) 0.1865(2) 0.79609(19) 0.0288(7) Uani 1 1 d . . . . .
C21 C 0.27801(15) 0.2461(2) 0.8438(2) 0.0354(7) Uani 1 1 d . . . . .
C22 C 0.29210(16) 0.2244(3) 0.9272(2) 0.0398(8) Uani 1 1 d . . . . .
H22 H 0.2804 0.2648 0.9597 0.048 Uiso 1 1 calc R U . . .
C23 C 0.32265(14) 0.1457(2) 0.9645(2) 0.0337(7) Uani 1 1 d . . . . .
C24 C 0.34046(14) 0.0894(2) 0.9164(2) 0.0323(7) Uani 1 1 d . . . . .
H24 H 0.3621 0.0361 0.9411 0.039 Uiso 1 1 calc R U . . .
C25 C 0.32773(14) 0.1082(2) 0.8330(2) 0.0307(7) Uani 1 1 d . . . . .
C26 C 0.2438(2) 0.3315(3) 0.8063(3) 0.0531(11) Uani 1 1 d . . . . .
H26A H 0.2604 0.3624 0.7718 0.064 Uiso 1 1 calc R U . . .
H26B H 0.2450 0.3726 0.8510 0.064 Uiso 1 1 calc R U . . .
H26C H 0.2038 0.3148 0.7717 0.064 Uiso 1 1 calc R U . . .
C27 C 0.33674(17) 0.1223(3) 1.0541(2) 0.0452(9) Uani 1 1 d . . . . .
H27A H 0.3139 0.0693 1.0565 0.054 Uiso 1 1 calc R U . . .
H27B H 0.3278 0.1747 1.0816 0.054 Uiso 1 1 calc R U . . .
H27C H 0.3778 0.1077 1.0827 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3498(2) 0.0466(3) 0.7835(2) 0.0506(10) Uani 1 1 d . . . . .
H28A H 0.3175 0.0260 0.7328 0.061 Uiso 1 1 calc R U . . .
H28B H 0.3690 -0.0066 0.8174 0.061 Uiso 1 1 calc R U . . .
H28C H 0.3773 0.0805 0.7682 0.061 Uiso 1 1 calc R U . . .
C29 C 0.35488(15) 0.1518(2) 0.4337(2) 0.0352(7) Uani 1 1 d . . . . .
H29 H 0.3229 0.1649 0.3829 0.042 Uiso 1 1 calc R U . . .
C30 C 0.40918(18) 0.1474(2) 0.4357(3) 0.0485(10) Uani 1 1 d . . . . .
H30 H 0.4145 0.1573 0.3859 0.058 Uiso 1 1 calc R U . . .
C31 C 0.45643(17) 0.1286(3) 0.5095(4) 0.0581(13) Uani 1 1 d . . . . .
C32 C 0.44596(17) 0.1146(3) 0.5799(3) 0.0545(12) Uani 1 1 d . . . . .
H32 H 0.4772 0.1013 0.6315 0.065 Uiso 1 1 calc R U . . .
C33 C 0.39140(16) 0.1194(2) 0.5766(2) 0.0399(8) Uani 1 1 d . . . . .
H33 H 0.3850 0.1099 0.6256 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5163(2) 0.1246(3) 0.5123(5) 0.105(3) Uani 1 1 d . . . . .
H34A H 0.5401 0.0837 0.5575 0.126 Uiso 1 1 calc R U . . .
H34B H 0.5332 0.1861 0.5223 0.126 Uiso 1 1 calc R U . . .
H34C H 0.5146 0.1013 0.4590 0.126 Uiso 1 1 calc R U . . .
F1 F 0.5385(5) 0.0118(7) 0.7603(5) 0.100(4) Uani 0.5 1 d D U P A -1
F2 F 0.4933(4) -0.0873(5) 0.6648(4) 0.081(2) Uani 0.5 1 d D U P A -1
F3 F 0.5273(5) -0.1295(7) 0.8012(6) 0.138(4) Uani 0.5 1 d D U P A -1
F4 F 0.4531(5) -0.0473(13) 0.7428(10) 0.202(9) Uani 0.5 1 d D U P A -1
B1 B 0.5050(7) -0.0628(6) 0.7441(9) 0.052(4) Uani 0.5 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.002(2) . ?
Fe1 O1 2.002(2) 7_556 ?
Fe1 N1 2.027(3) . ?
Fe1 N1 2.027(3) 7_556 ?
Fe1 N2 2.031(3) . ?
Fe1 N2 2.031(3) 7_556 ?
O1 N3 1.347(3) . ?
N1 C1 1.378(4) . ?
N1 C4 1.379(4) . ?
N2 C6 1.374(4) . ?
N2 C9 1.381(4) . ?
N3 C29 1.342(4) . ?
N3 C33 1.342(4) . ?
C1 C10 1.400(4) 7_556 ?
C1 C2 1.442(4) . ?
C2 C3 1.352(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.441(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C5 C6 1.401(4) . ?
C5 C11 1.499(4) . ?
C6 C7 1.439(4) . ?
C7 C8 1.351(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.439(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(4) . ?
C10 C1 1.400(4) 7_556 ?
C10 C20 1.498(4) . ?
C11 C16 1.407(4) . ?
C11 C12 1.407(5) . ?
C12 C13 1.395(5) . ?
C12 C17 1.515(5) . ?
C13 C14 1.394(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(5) . ?
C14 C18 1.509(5) . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C19 1.502(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.400(5) . ?
C20 C25 1.404(4) . ?
C21 C22 1.395(5) . ?
C21 C26 1.509(5) . ?
C22 C23 1.393(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(5) . ?
C23 C27 1.504(5) . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C28 1.510(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.372(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(7) . ?
C31 C34 1.507(6) . ?
C32 C33 1.369(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
F1 B1 1.340(10) . ?
F2 B1 1.348(12) . ?
F3 B1 1.347(11) . ?
F4 B1 1.333(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 180.00(15) . 7_556 ?
O1 Fe1 N1 95.05(10) . . ?
O1 Fe1 N1 84.95(10) 7_556 . ?
O1 Fe1 N1 84.95(10) . 7_556 ?
O1 Fe1 N1 95.05(10) 7_556 7_556 ?
N1 Fe1 N1 180.0 . 7_556 ?
O1 Fe1 N2 91.61(10) . . ?
O1 Fe1 N2 88.39(10) 7_556 . ?
N1 Fe1 N2 89.27(10) . . ?
N1 Fe1 N2 90.73(10) 7_556 . ?
O1 Fe1 N2 88.39(10) . 7_556 ?
O1 Fe1 N2 91.61(10) 7_556 7_556 ?
N1 Fe1 N2 90.73(10) . 7_556 ?
N1 Fe1 N2 89.27(10) 7_556 7_556 ?
N2 Fe1 N2 180.0 . 7_556 ?
N3 O1 Fe1 121.98(18) . . ?
C1 N1 C4 106.6(2) . . ?
C1 N1 Fe1 126.1(2) . . ?
C4 N1 Fe1 127.0(2) . . ?
C6 N2 C9 106.4(3) . . ?
C6 N2 Fe1 127.4(2) . . ?
C9 N2 Fe1 126.1(2) . . ?
C29 N3 C33 121.4(3) . . ?
C29 N3 O1 119.6(3) . . ?
C33 N3 O1 118.9(3) . . ?
N1 C1 C10 126.2(3) . 7_556 ?
N1 C1 C2 109.5(3) . . ?
C10 C1 C2 124.3(3) 7_556 . ?
C3 C2 C1 107.1(3) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 126.3(3) . . ?
N1 C4 C3 109.2(3) . . ?
C5 C4 C3 124.4(3) . . ?
C4 C5 C6 123.7(3) . . ?
C4 C5 C11 118.6(3) . . ?
C6 C5 C11 117.6(3) . . ?
N2 C6 C5 125.9(3) . . ?
N2 C6 C7 109.7(3) . . ?
C5 C6 C7 124.3(3) . . ?
C8 C7 C6 107.1(3) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.5(3) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C10 125.9(3) . . ?
N2 C9 C8 109.3(3) . . ?
C10 C9 C8 124.8(3) . . ?
C9 C10 C1 125.0(3) . 7_556 ?
C9 C10 C20 117.5(3) . . ?
C1 C10 C20 117.5(3) 7_556 . ?
C16 C11 C12 120.0(3) . . ?
C16 C11 C5 120.8(3) . . ?
C12 C11 C5 119.2(3) . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 C17 120.7(3) . . ?
C11 C12 C17 120.4(3) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C18 120.3(4) . . ?
C13 C14 C18 121.6(3) . . ?
C14 C15 C16 122.2(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 119.0(3) . . ?
C15 C16 C19 120.1(3) . . ?
C11 C16 C19 120.9(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.0(3) . . ?
C21 C20 C10 120.7(3) . . ?
C25 C20 C10 119.3(3) . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 C26 120.0(3) . . ?
C20 C21 C26 121.3(3) . . ?
C23 C22 C21 122.4(3) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C22 117.7(3) . . ?
C24 C23 C27 120.5(3) . . ?
C22 C23 C27 121.9(3) . . ?
C23 C24 C25 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C20 119.1(3) . . ?
C24 C25 C28 120.5(3) . . ?
C20 C25 C28 120.4(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 119.8(4) . . ?
N3 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 117.0(4) . . ?
C32 C31 C34 121.9(5) . . ?
C30 C31 C34 121.1(5) . . ?
C33 C32 C31 121.3(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
N3 C33 C32 119.6(4) . . ?
N3 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F4 B1 F1 114.0(12) . . ?
F4 B1 F3 104.5(14) . . ?
F1 B1 F3 113.0(12) . . ?
F4 B1 F2 103.3(12) . . ?
F1 B1 F2 106.7(10) . . ?
F3 B1 F2 115.1(10) . . ?

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 O1 N3 C29 -81.9(3) . . . . ?
Fe1 O1 N3 C33 102.5(3) . . . . ?
C4 N1 C1 C10 -176.0(3) . . . 7_556 ?
Fe1 N1 C1 C10 -2.5(5) . . . 7_556 ?
C4 N1 C1 C2 1.3(3) . . . . ?
Fe1 N1 C1 C2 174.8(2) . . . . ?
N1 C1 C2 C3 -1.4(4) . . . . ?
C10 C1 C2 C3 176.0(3) 7_556 . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 N1 C4 C5 179.5(3) . . . . ?
Fe1 N1 C4 C5 6.0(5) . . . . ?
C1 N1 C4 C3 -0.8(3) . . . . ?
Fe1 N1 C4 C3 -174.2(2) . . . . ?
C2 C3 C4 N1 -0.1(4) . . . . ?
C2 C3 C4 C5 179.7(3) . . . . ?
N1 C4 C5 C6 -0.1(5) . . . . ?
C3 C4 C5 C6 -179.8(3) . . . . ?
N1 C4 C5 C11 -176.7(3) . . . . ?
C3 C4 C5 C11 3.6(5) . . . . ?
C9 N2 C6 C5 -177.1(3) . . . . ?
Fe1 N2 C6 C5 1.1(5) . . . . ?
C9 N2 C6 C7 0.7(4) . . . . ?
Fe1 N2 C6 C7 178.9(2) . . . . ?
C4 C5 C6 N2 -3.7(5) . . . . ?
C11 C5 C6 N2 172.9(3) . . . . ?
C4 C5 C6 C7 178.8(3) . . . . ?
C11 C5 C6 C7 -4.6(5) . . . . ?
N2 C6 C7 C8 -0.4(4) . . . . ?
C5 C6 C7 C8 177.5(3) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C6 N2 C9 C10 177.2(3) . . . . ?
Fe1 N2 C9 C10 -1.1(5) . . . . ?
C6 N2 C9 C8 -0.8(4) . . . . ?
Fe1 N2 C9 C8 -179.1(2) . . . . ?
C7 C8 C9 N2 0.6(4) . . . . ?
C7 C8 C9 C10 -177.4(3) . . . . ?
N2 C9 C10 C1 1.6(6) . . . 7_556 ?
C8 C9 C10 C1 179.3(3) . . . 7_556 ?
N2 C9 C10 C20 179.6(3) . . . . ?
C8 C9 C10 C20 -2.7(5) . . . . ?
C4 C5 C11 C16 -87.4(4) . . . . ?
C6 C5 C11 C16 95.7(4) . . . . ?
C4 C5 C11 C12 92.7(4) . . . . ?
C6 C5 C11 C12 -84.1(4) . . . . ?
C16 C11 C12 C13 -0.3(5) . . . . ?
C5 C11 C12 C13 179.5(3) . . . . ?
C16 C11 C12 C17 -179.6(3) . . . . ?
C5 C11 C12 C17 0.3(5) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C17 C12 C13 C14 178.0(4) . . . . ?
C12 C13 C14 C15 1.9(5) . . . . ?
C12 C13 C14 C18 -178.3(3) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C18 C14 C15 C16 179.2(3) . . . . ?
C14 C15 C16 C11 -0.5(5) . . . . ?
C14 C15 C16 C19 -178.7(3) . . . . ?
C12 C11 C16 C15 1.2(5) . . . . ?
C5 C11 C16 C15 -178.7(3) . . . . ?
C12 C11 C16 C19 179.4(3) . . . . ?
C5 C11 C16 C19 -0.5(5) . . . . ?
C9 C10 C20 C21 84.3(4) . . . . ?
C1 C10 C20 C21 -97.6(4) 7_556 . . . ?
C9 C10 C20 C25 -93.9(4) . . . . ?
C1 C10 C20 C25 84.2(4) 7_556 . . . ?
C25 C20 C21 C22 -1.8(5) . . . . ?
C10 C20 C21 C22 -180.0(3) . . . . ?
C25 C20 C21 C26 179.3(3) . . . . ?
C10 C20 C21 C26 1.1(5) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C26 C21 C22 C23 178.8(4) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C21 C22 C23 C27 -179.0(4) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C27 C23 C24 C25 179.3(3) . . . . ?
C23 C24 C25 C20 -0.5(5) . . . . ?
C23 C24 C25 C28 177.8(3) . . . . ?
C21 C20 C25 C24 2.1(5) . . . . ?
C10 C20 C25 C24 -179.7(3) . . . . ?
C21 C20 C25 C28 -176.2(3) . . . . ?
C10 C20 C25 C28 2.0(5) . . . . ?
C33 N3 C29 C30 0.3(5) . . . . ?
O1 N3 C29 C30 -175.2(3) . . . . ?
N3 C29 C30 C31 -0.2(5) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C29 C30 C31 C34 -179.4(4) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C34 C31 C32 C33 179.3(4) . . . . ?
C29 N3 C33 C32 -0.3(5) . . . . ?
O1 N3 C33 C32 175.2(3) . . . . ?
C31 C32 C33 N3 0.3(6) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1487354'
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        FeTMP4MePYNO2BF4300K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H66 Fe N6 O2, B F4'
_chemical_formula_sum            'C68 H66 B F4 Fe N6 O2'
_chemical_formula_weight         1141.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   25.363(5)
_cell_length_b                   14.931(3)
_cell_length_c                   17.644(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.617(3)
_cell_angle_gamma                90
_cell_volume                     6168(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6609
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      31.15

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             2396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.305
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            52033
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.618
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7452
_reflns_number_gt                5678
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.1.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1041P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7452
_refine_ls_number_parameters     401
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1975
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.2500 0.2500 0.5000 0.04547(17) Uani 1 2 d S . P . .
O1 O 0.20475(7) 0.36222(12) 0.50412(12) 0.0682(5) Uani 1 1 d . . . . .
N1 N 0.28715(7) 0.32864(12) 0.43926(11) 0.0481(4) Uani 1 1 d . . . . .
N2 N 0.31205(7) 0.28892(13) 0.60929(11) 0.0494(4) Uani 1 1 d . . . . .
N3 N 0.15086(8) 0.36042(13) 0.49910(12) 0.0531(5) Uani 1 1 d . . . . .
C1 C 0.26741(9) 0.34008(16) 0.35579(13) 0.0505(5) Uani 1 1 d . . . . .
C2 C 0.30243(11) 0.40537(19) 0.33785(15) 0.0649(7) Uani 1 1 d . . . . .
H2 H 0.2987 0.4245 0.2859 0.078 Uiso 1 1 calc R U . . .
C3 C 0.34158(10) 0.43385(19) 0.40940(15) 0.0633(7) Uani 1 1 d . . . . .
H3 H 0.3696 0.4768 0.4161 0.076 Uiso 1 1 calc R U . . .
C4 C 0.33245(9) 0.38574(16) 0.47408(14) 0.0509(5) Uani 1 1 d . . . . .
C5 C 0.36436(9) 0.39686(16) 0.55784(14) 0.0521(5) Uani 1 1 d . . . . .
C6 C 0.35501(9) 0.34969(16) 0.62042(14) 0.0521(5) Uani 1 1 d . . . . .
C7 C 0.38824(11) 0.35917(18) 0.70631(15) 0.0665(7) Uani 1 1 d . . . . .
H7 H 0.4198 0.3962 0.7302 0.080 Uiso 1 1 calc R U . . .
C8 C 0.36545(11) 0.30467(19) 0.74622(15) 0.0670(7) Uani 1 1 d . . . . .
H8 H 0.3787 0.2965 0.8027 0.080 Uiso 1 1 calc R U . . .
C9 C 0.31680(10) 0.26120(15) 0.68551(14) 0.0510(5) Uani 1 1 d . . . . .
C10 C 0.28043(9) 0.20161(16) 0.70300(13) 0.0511(5) Uani 1 1 d . . . . .
C11 C 0.40987(10) 0.46693(16) 0.58368(14) 0.0535(5) Uani 1 1 d . . . . .
C12 C 0.39642(12) 0.55413(18) 0.59950(18) 0.0695(7) Uani 1 1 d . . . . .
C13 C 0.43956(15) 0.61880(19) 0.62450(19) 0.0798(8) Uani 1 1 d . . . . .
H13 H 0.4305 0.6770 0.6341 0.096 Uiso 1 1 calc R U . . .
C14 C 0.49513(14) 0.5990(2) 0.63540(18) 0.0751(8) Uani 1 1 d . . . . .
C15 C 0.50703(11) 0.51314(19) 0.61957(16) 0.0671(7) Uani 1 1 d . . . . .
H15 H 0.5443 0.4990 0.6265 0.081 Uiso 1 1 calc R U . . .
C16 C 0.46592(10) 0.44669(17) 0.59375(14) 0.0557(6) Uani 1 1 d . . . . .
C17 C 0.33621(15) 0.5786(3) 0.5907(3) 0.1110(13) Uani 1 1 d . . . . .
H17A H 0.3362 0.6376 0.6123 0.133 Uiso 1 1 calc R U . . .
H17B H 0.3230 0.5363 0.6204 0.133 Uiso 1 1 calc R U . . .
H17C H 0.3113 0.5774 0.5337 0.133 Uiso 1 1 calc R U . . .
C18 C 0.54121(17) 0.6694(3) 0.6647(2) 0.1104(13) Uani 1 1 d . . . . .
H18A H 0.5245 0.7259 0.6691 0.132 Uiso 1 1 calc R U . . .
H18B H 0.5594 0.6745 0.6262 0.132 Uiso 1 1 calc R U . . .
H18C H 0.5690 0.6526 0.7175 0.132 Uiso 1 1 calc R U . . .
C19 C 0.48205(12) 0.3544(2) 0.5776(2) 0.0819(9) Uani 1 1 d . . . . .
H19A H 0.4813 0.3146 0.6199 0.098 Uiso 1 1 calc R U . . .
H19B H 0.5198 0.3555 0.5771 0.098 Uiso 1 1 calc R U . . .
H19C H 0.4554 0.3340 0.5253 0.098 Uiso 1 1 calc R U . . .
C20 C 0.29395(10) 0.18009(16) 0.79117(14) 0.0520(5) Uani 1 1 d . . . . .
C21 C 0.27681(13) 0.23808(18) 0.84028(17) 0.0665(7) Uani 1 1 d . . . . .
C22 C 0.29036(14) 0.2163(2) 0.92155(17) 0.0744(8) Uani 1 1 d . . . . .
H22 H 0.2786 0.2544 0.9536 0.089 Uiso 1 1 calc R U . . .
C23 C 0.32064(11) 0.14017(18) 0.95736(15) 0.0621(6) Uani 1 1 d . . . . .
C24 C 0.33690(10) 0.08458(18) 0.90769(15) 0.0607(6) Uani 1 1 d . . . . .
H24 H 0.3569 0.0325 0.9302 0.073 Uiso 1 1 calc R U . . .
C25 C 0.32474(10) 0.10306(17) 0.82592(14) 0.0559(6) Uani 1 1 d . . . . .
C26 C 0.2432(2) 0.3224(3) 0.8051(2) 0.1142(14) Uani 1 1 d . . . . .
H26A H 0.2578 0.3499 0.7679 0.137 Uiso 1 1 calc R U . . .
H26B H 0.2469 0.3633 0.8488 0.137 Uiso 1 1 calc R U . . .
H26C H 0.2037 0.3075 0.7762 0.137 Uiso 1 1 calc R U . . .
C27 C 0.33480(16) 0.1179(3) 1.04633(17) 0.0939(10) Uani 1 1 d . . . . .
H27A H 0.3250 0.1677 1.0728 0.113 Uiso 1 1 calc R U . . .
H27B H 0.3749 0.1058 1.0729 0.113 Uiso 1 1 calc R U . . .
H27C H 0.3135 0.0661 1.0500 0.113 Uiso 1 1 calc R U . . .
C28 C 0.34558(15) 0.0416(2) 0.77573(18) 0.0886(9) Uani 1 1 d . . . . .
H28A H 0.3702 0.0741 0.7556 0.106 Uiso 1 1 calc R U . . .
H28B H 0.3135 0.0186 0.7302 0.106 Uiso 1 1 calc R U . . .
H28C H 0.3664 -0.0073 0.8094 0.106 Uiso 1 1 calc R U . . .
C29 C 0.14017(12) 0.34605(17) 0.56634(16) 0.0632(6) Uani 1 1 d . . . . .
H29 H 0.1700 0.3328 0.6157 0.076 Uiso 1 1 calc R U . . .
C30 C 0.08573(14) 0.35072(17) 0.5631(2) 0.0752(8) Uani 1 1 d . . . . .
H30 H 0.0788 0.3411 0.6106 0.090 Uiso 1 1 calc R U . . .
C31 C 0.04089(13) 0.3694(2) 0.4907(3) 0.0845(10) Uani 1 1 d . . . . .
C32 C 0.05314(13) 0.3836(2) 0.4226(2) 0.0891(10) Uani 1 1 d . . . . .
H32 H 0.0236 0.3964 0.3727 0.107 Uiso 1 1 calc R U . . .
C33 C 0.10850(13) 0.37940(19) 0.42680(17) 0.0711(7) Uani 1 1 d . . . . .
H33 H 0.1164 0.3895 0.3803 0.085 Uiso 1 1 calc R U . . .
C34 C -0.02008(15) 0.3736(3) 0.4858(4) 0.148(2) Uani 1 1 d . . . . .
H34A H -0.0441 0.4000 0.4345 0.177 Uiso 1 1 calc R U . . .
H34B H -0.0215 0.4094 0.5303 0.177 Uiso 1 1 calc R U . . .
H34C H -0.0333 0.3142 0.4896 0.177 Uiso 1 1 calc R U . . .
F1 F 0.4630(6) -0.1177(10) 0.7022(10) 0.290(7) Uani 0.5 1 d D U P A -1
F2 F 0.4689(3) 0.0114(5) 0.7379(4) 0.167(3) Uani 0.5 1 d D U P A -1
F3 F 0.5454(7) -0.0873(12) 0.7436(12) 0.294(6) Uani 0.5 1 d D U P A -1
F4 F 0.5036(6) -0.0868(6) 0.8287(5) 0.182(3) Uani 0.5 1 d D U P A -1
B1 B 0.4995(6) -0.0632(7) 0.7542(8) 0.145(4) Uani 0.5 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0474(17) . ?
Fe1 N1 2.0474(17) 7_556 ?
Fe1 O1 2.0480(17) . ?
Fe1 O1 2.0480(17) 7_556 ?
Fe1 N2 2.0492(18) 7_556 ?
Fe1 N2 2.0492(18) . ?
O1 N3 1.335(2) . ?
N1 C4 1.372(3) . ?
N1 C1 1.372(3) . ?
N2 C9 1.367(3) . ?
N2 C6 1.373(3) . ?
N3 C29 1.332(3) . ?
N3 C33 1.345(3) . ?
C1 C10 1.403(3) 7_556 ?
C1 C2 1.434(3) . ?
C2 C3 1.340(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.441(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(3) . ?
C5 C6 1.405(3) . ?
C5 C11 1.493(3) . ?
C6 C7 1.430(3) . ?
C7 C8 1.344(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.440(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(3) . ?
C10 C1 1.403(3) 7_556 ?
C10 C20 1.494(3) . ?
C11 C16 1.396(3) . ?
C11 C12 1.401(4) . ?
C12 C13 1.397(4) . ?
C12 C17 1.519(4) . ?
C13 C14 1.380(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(4) . ?
C14 C18 1.508(4) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C16 C19 1.496(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.393(3) . ?
C20 C21 1.407(4) . ?
C21 C22 1.379(4) . ?
C21 C26 1.513(4) . ?
C22 C23 1.381(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(4) . ?
C23 C27 1.507(3) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9300 . ?
C25 C28 1.506(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.361(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.369(5) . ?
C31 C34 1.517(4) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
F1 B1 1.307(12) . ?
F2 B1 1.324(11) . ?
F3 B1 1.298(12) . ?
F4 B1 1.326(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 7_556 ?
N1 Fe1 O1 85.78(7) . . ?
N1 Fe1 O1 94.22(7) 7_556 . ?
N1 Fe1 O1 94.22(7) . 7_556 ?
N1 Fe1 O1 85.78(7) 7_556 7_556 ?
O1 Fe1 O1 180.0 . 7_556 ?
N1 Fe1 N2 90.66(7) . 7_556 ?
N1 Fe1 N2 89.34(7) 7_556 7_556 ?
O1 Fe1 N2 91.56(8) . 7_556 ?
O1 Fe1 N2 88.44(8) 7_556 7_556 ?
N1 Fe1 N2 89.34(7) . . ?
N1 Fe1 N2 90.66(7) 7_556 . ?
O1 Fe1 N2 88.44(8) . . ?
O1 Fe1 N2 91.56(8) 7_556 . ?
N2 Fe1 N2 180.0 7_556 . ?
N3 O1 Fe1 123.67(14) . . ?
C4 N1 C1 107.49(17) . . ?
C4 N1 Fe1 126.64(15) . . ?
C1 N1 Fe1 125.59(14) . . ?
C9 N2 C6 107.14(18) . . ?
C9 N2 Fe1 125.80(15) . . ?
C6 N2 Fe1 127.02(15) . . ?
C29 N3 O1 119.9(2) . . ?
C29 N3 C33 121.1(2) . . ?
O1 N3 C33 118.9(2) . . ?
N1 C1 C10 126.4(2) . 7_556 ?
N1 C1 C2 108.69(19) . . ?
C10 C1 C2 124.9(2) 7_556 . ?
C3 C2 C1 107.8(2) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 107.5(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 126.4(2) . . ?
N1 C4 C3 108.50(19) . . ?
C5 C4 C3 125.1(2) . . ?
C4 C5 C6 124.6(2) . . ?
C4 C5 C11 118.2(2) . . ?
C6 C5 C11 117.1(2) . . ?
N2 C6 C5 125.7(2) . . ?
N2 C6 C7 109.2(2) . . ?
C5 C6 C7 125.1(2) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.5(2) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N2 C9 C10 126.4(2) . . ?
N2 C9 C8 108.7(2) . . ?
C10 C9 C8 124.9(2) . . ?
C9 C10 C1 125.1(2) . 7_556 ?
C9 C10 C20 117.4(2) . . ?
C1 C10 C20 117.5(2) 7_556 . ?
C16 C11 C12 119.3(2) . . ?
C16 C11 C5 121.1(2) . . ?
C12 C11 C5 119.5(2) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 C17 120.0(3) . . ?
C11 C12 C17 121.0(3) . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C18 121.3(3) . . ?
C13 C14 C18 120.9(3) . . ?
C14 C15 C16 122.7(3) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C11 119.2(2) . . ?
C15 C16 C19 119.8(2) . . ?
C11 C16 C19 121.0(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.4(2) . . ?
C25 C20 C10 120.1(2) . . ?
C21 C20 C10 120.5(2) . . ?
C22 C21 C20 118.9(2) . . ?
C22 C21 C26 120.0(3) . . ?
C20 C21 C26 121.2(2) . . ?
C21 C22 C23 122.9(3) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C24 C23 C22 117.0(2) . . ?
C24 C23 C27 121.3(3) . . ?
C22 C23 C27 121.7(3) . . ?
C23 C24 C25 122.8(2) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C20 119.1(2) . . ?
C24 C25 C28 120.3(2) . . ?
C20 C25 C28 120.6(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 120.3(3) . . ?
N3 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 120.9(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 117.5(3) . . ?
C32 C31 C34 121.0(4) . . ?
C30 C31 C34 121.6(4) . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
N3 C33 C32 119.1(3) . . ?
N3 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F3 B1 F1 99.2(12) . . ?
F3 B1 F2 133.2(13) . . ?
F1 B1 F2 100.0(12) . . ?
F3 B1 F4 109.7(11) . . ?
F1 B1 F4 107.1(10) . . ?
F2 B1 F4 104.7(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 N3 C29 84.6(2) . . . . ?
Fe1 O1 N3 C33 -99.9(2) . . . . ?
C4 N1 C1 C10 -176.3(2) . . . 7_556 ?
Fe1 N1 C1 C10 -2.0(3) . . . 7_556 ?
C4 N1 C1 C2 1.2(3) . . . . ?
Fe1 N1 C1 C2 175.47(16) . . . . ?
N1 C1 C2 C3 -1.3(3) . . . . ?
C10 C1 C2 C3 176.2(2) 7_556 . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 N1 C4 C5 178.7(2) . . . . ?
Fe1 N1 C4 C5 4.5(3) . . . . ?
C1 N1 C4 C3 -0.7(3) . . . . ?
Fe1 N1 C4 C3 -174.86(16) . . . . ?
C2 C3 C4 N1 -0.1(3) . . . . ?
C2 C3 C4 C5 -179.5(2) . . . . ?
N1 C4 C5 C6 0.6(4) . . . . ?
C3 C4 C5 C6 179.9(2) . . . . ?
N1 C4 C5 C11 -176.2(2) . . . . ?
C3 C4 C5 C11 3.1(4) . . . . ?
C9 N2 C6 C5 -177.7(2) . . . . ?
Fe1 N2 C6 C5 -0.1(3) . . . . ?
C9 N2 C6 C7 1.0(3) . . . . ?
Fe1 N2 C6 C7 178.60(17) . . . . ?
C4 C5 C6 N2 -3.0(4) . . . . ?
C11 C5 C6 N2 173.8(2) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
C11 C5 C6 C7 -4.7(4) . . . . ?
N2 C6 C7 C8 0.0(3) . . . . ?
C5 C6 C7 C8 178.7(3) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C6 N2 C9 C10 177.6(2) . . . . ?
Fe1 N2 C9 C10 -0.1(4) . . . . ?
C6 N2 C9 C8 -1.5(3) . . . . ?
Fe1 N2 C9 C8 -179.20(17) . . . . ?
C7 C8 C9 N2 1.6(3) . . . . ?
C7 C8 C9 C10 -177.6(3) . . . . ?
N2 C9 C10 C1 0.2(4) . . . 7_556 ?
C8 C9 C10 C1 179.2(2) . . . 7_556 ?
N2 C9 C10 C20 179.6(2) . . . . ?
C8 C9 C10 C20 -1.4(4) . . . . ?
C4 C5 C11 C16 -90.9(3) . . . . ?
C6 C5 C11 C16 92.0(3) . . . . ?
C4 C5 C11 C12 90.2(3) . . . . ?
C6 C5 C11 C12 -86.8(3) . . . . ?
C16 C11 C12 C13 0.4(4) . . . . ?
C5 C11 C12 C13 179.3(2) . . . . ?
C16 C11 C12 C17 -179.0(3) . . . . ?
C5 C11 C12 C17 -0.1(4) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C17 C12 C13 C14 178.3(3) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C12 C13 C14 C18 -178.3(3) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C18 C14 C15 C16 179.0(3) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C14 C15 C16 C19 179.9(3) . . . . ?
C12 C11 C16 C15 0.3(4) . . . . ?
C5 C11 C16 C15 -178.6(2) . . . . ?
C12 C11 C16 C19 180.0(3) . . . . ?
C5 C11 C16 C19 1.1(4) . . . . ?
C9 C10 C20 C25 -96.4(3) . . . . ?
C1 C10 C20 C25 83.0(3) 7_556 . . . ?
C9 C10 C20 C21 82.3(3) . . . . ?
C1 C10 C20 C21 -98.3(3) 7_556 . . . ?
C25 C20 C21 C22 -0.9(4) . . . . ?
C10 C20 C21 C22 -179.6(3) . . . . ?
C25 C20 C21 C26 -179.9(3) . . . . ?
C10 C20 C21 C26 1.4(4) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C26 C21 C22 C23 179.7(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C21 C22 C23 C27 -179.9(3) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C27 C23 C24 C25 -179.8(3) . . . . ?
C23 C24 C25 C20 -1.1(4) . . . . ?
C23 C24 C25 C28 177.7(3) . . . . ?
C21 C20 C25 C24 1.1(4) . . . . ?
C10 C20 C25 C24 179.8(2) . . . . ?
C21 C20 C25 C28 -177.7(3) . . . . ?
C10 C20 C25 C28 1.0(4) . . . . ?
O1 N3 C29 C30 175.1(2) . . . . ?
C33 N3 C29 C30 -0.3(4) . . . . ?
N3 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C29 C30 C31 C34 179.2(3) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C34 C31 C32 C33 -179.7(3) . . . . ?
C29 N3 C33 C32 -0.2(4) . . . . ?
O1 N3 C33 C32 -175.6(2) . . . . ?
C31 C32 C33 N3 0.4(5) . . . . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.054

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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1487355'
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        FeTMP4ClPYNO2BF4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H60 Cl2 Fe N6 O2, B F4, 2(C H2 Cl2)'
_chemical_formula_sum            'C68 H64 B Cl6 F4 Fe N6 O2'
_chemical_formula_weight         1352.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.983(5)
_cell_length_b                   13.837(5)
_cell_length_c                   19.824(6)
_cell_angle_alpha                109.92(2)
_cell_angle_beta                 95.24(2)
_cell_angle_gamma                100.087(16)
_cell_volume                     3252.3(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9118
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      30.98

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1398
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.540
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 50 kV 18 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            55424
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.010
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15661
_reflns_number_gt                12684
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.1.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15661
_refine_ls_number_parameters     836
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.0000 0.01773(12) Uani 1 2 d S . P . .
Fe2 Fe 1.0000 0.5000 0.5000 0.01995(12) Uani 1 2 d S . P . .
Cl1 Cl -0.05301(7) 0.39009(11) 0.05750(7) 0.0740(4) Uani 1 1 d . . . . .
Cl2 Cl 0.73129(6) 0.49742(6) 0.16834(4) 0.03152(17) Uani 1 1 d . . . . .
Cl3 Cl 0.25512(9) 0.94289(7) 0.01818(6) 0.0556(3) Uani 1 1 d . . . . .
Cl4 Cl 0.31783(6) 0.75073(6) 0.01888(4) 0.03549(18) Uani 1 1 d . . . . .
F1 F 0.12664(17) 0.85246(16) 0.27528(11) 0.0458(5) Uani 1 1 d . . . . .
F2 F -0.02531(15) 0.73900(18) 0.20402(12) 0.0486(5) Uani 1 1 d . . . . .
F3 F 0.12407(15) 0.76054(16) 0.15487(10) 0.0407(5) Uani 1 1 d . . . . .
F4 F 0.11509(14) 0.67576(15) 0.23593(10) 0.0378(4) Uani 1 1 d . . . . .
O1 O 0.34895(14) 0.51802(15) -0.02443(10) 0.0240(4) Uani 1 1 d . . . . .
O2 O 0.96926(18) 0.60644(16) 0.45516(11) 0.0316(5) Uani 1 1 d . . . . .
N1 N 0.44616(17) 0.33957(16) -0.03078(11) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.48420(17) 0.51659(17) 0.10523(11) 0.0184(4) Uani 1 1 d . . . . .
N3 N 0.26089(17) 0.48213(18) -0.00245(12) 0.0202(4) Uani 1 1 d . . . . .
N4 N 0.89525(18) 0.54537(18) 0.57006(12) 0.0223(5) Uani 1 1 d . . . . .
N5 N 0.88268(18) 0.37677(18) 0.43205(12) 0.0216(5) Uani 1 1 d . . . . .
N6 N 0.91396(19) 0.57728(18) 0.38840(12) 0.0248(5) Uani 1 1 d . . . . .
C1 C 0.4354(2) 0.2662(2) -0.10048(14) 0.0212(5) Uani 1 1 d . . . . .
C2 C 0.4023(2) 0.1619(2) -0.09913(15) 0.0270(6) Uani 1 1 d . . . . .
H2 H 0.3890 0.0974 -0.1396 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3938(2) 0.1732(2) -0.02923(15) 0.0275(6) Uani 1 1 d . . . . .
H3 H 0.3731 0.1179 -0.0119 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4218(2) 0.2841(2) 0.01389(14) 0.0209(5) Uani 1 1 d . . . . .
C5 C 0.4244(2) 0.3281(2) 0.08928(15) 0.0220(5) Uani 1 1 d . . . . .
C6 C 0.4536(2) 0.4367(2) 0.13089(14) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.4577(2) 0.4825(2) 0.20867(14) 0.0237(6) Uani 1 1 d . . . . .
H7 H 0.4396 0.4454 0.2399 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4923(2) 0.5885(2) 0.22896(14) 0.0226(5) Uani 1 1 d . . . . .
H8 H 0.5030 0.6389 0.2770 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5096(2) 0.6102(2) 0.16443(14) 0.0196(5) Uani 1 1 d . . . . .
C10 C 0.5454(2) 0.7116(2) 0.16292(14) 0.0203(5) Uani 1 1 d . . . . .
C11 C 0.3940(2) 0.2558(2) 0.12995(14) 0.0222(5) Uani 1 1 d . . . . .
C12 C 0.2882(2) 0.2326(2) 0.14085(14) 0.0224(5) Uani 1 1 d . . . . .
C13 C 0.2620(2) 0.1705(2) 0.18175(15) 0.0268(6) Uani 1 1 d . . . . .
H13 H 0.1902 0.1535 0.1880 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3375(3) 0.1325(2) 0.21372(16) 0.0302(7) Uani 1 1 d . . . . .
C15 C 0.4406(3) 0.1550(2) 0.20152(17) 0.0324(7) Uani 1 1 d . . . . .
H15 H 0.4929 0.1287 0.2223 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4702(2) 0.2151(2) 0.15955(17) 0.0293(6) Uani 1 1 d . . . . .
C17 C 0.2042(2) 0.2762(2) 0.11069(17) 0.0308(6) Uani 1 1 d . . . . .
H17A H 0.2154 0.3519 0.1385 0.037 Uiso 1 1 calc R U . . .
H17B H 0.1341 0.2403 0.1144 0.037 Uiso 1 1 calc R U . . .
H17C H 0.2086 0.2648 0.0595 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3070(3) 0.0695(3) 0.26122(19) 0.0439(9) Uani 1 1 d . . . . .
H18A H 0.2910 0.1161 0.3068 0.053 Uiso 1 1 calc R U . . .
H18B H 0.3660 0.0386 0.2718 0.053 Uiso 1 1 calc R U . . .
H18C H 0.2444 0.0131 0.2356 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5839(3) 0.2339(3) 0.1481(2) 0.0492(10) Uani 1 1 d . . . . .
H19A H 0.5896 0.1873 0.0993 0.059 Uiso 1 1 calc R U . . .
H19B H 0.6282 0.2192 0.1846 0.059 Uiso 1 1 calc R U . . .
H19C H 0.6080 0.3075 0.1528 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5634(2) 0.8026(2) 0.23442(14) 0.0220(5) Uani 1 1 d . . . . .
C21 C 0.4754(2) 0.8360(2) 0.26439(15) 0.0232(6) Uani 1 1 d . . . . .
C22 C 0.4930(2) 0.9169(2) 0.33297(15) 0.0255(6) Uani 1 1 d . . . . .
H22 H 0.4339 0.9399 0.3531 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5941(3) 0.9644(2) 0.37215(16) 0.0295(6) Uani 1 1 d . . . . .
C24 C 0.6801(2) 0.9323(2) 0.34098(16) 0.0303(6) Uani 1 1 d . . . . .
H24 H 0.7498 0.9656 0.3668 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6665(2) 0.8521(2) 0.27247(15) 0.0254(6) Uani 1 1 d . . . . .
C26 C 0.3642(2) 0.7867(2) 0.22541(16) 0.0298(6) Uani 1 1 d . . . . .
H26A H 0.3607 0.7791 0.1742 0.036 Uiso 1 1 calc R U . . .
H26B H 0.3167 0.8316 0.2478 0.036 Uiso 1 1 calc R U . . .
H26C H 0.3423 0.7172 0.2286 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6082(3) 1.0458(3) 0.44826(17) 0.0390(8) Uani 1 1 d . . . . .
H27A H 0.6021 1.0102 0.4833 0.047 Uiso 1 1 calc R U . . .
H27B H 0.5533 1.0868 0.4509 0.047 Uiso 1 1 calc R U . . .
H27C H 0.6783 1.0930 0.4598 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7625(2) 0.8195(3) 0.24149(17) 0.0344(7) Uani 1 1 d . . . . .
H28A H 0.7567 0.7441 0.2313 0.041 Uiso 1 1 calc R U . . .
H28B H 0.8267 0.8599 0.2767 0.041 Uiso 1 1 calc R U . . .
H28C H 0.7663 0.8333 0.1964 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1899(2) 0.3967(2) -0.04958(15) 0.0266(6) Uani 1 1 d . . . . .
H29 H 0.2072 0.3573 -0.0950 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0925(2) 0.3670(3) -0.03165(19) 0.0382(8) Uani 1 1 d . . . . .
H30 H 0.0414 0.3081 -0.0648 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0702(2) 0.4241(3) 0.0353(2) 0.0406(8) Uani 1 1 d . . . . .
C32 C 0.1449(3) 0.5087(3) 0.08419(18) 0.0361(8) Uani 1 1 d . . . . .
H32 H 0.1306 0.5464 0.1310 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2402(2) 0.5370(2) 0.06367(15) 0.0265(6) Uani 1 1 d . . . . .
H33 H 0.2920 0.5958 0.0962 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9155(2) 0.6338(2) 0.63285(15) 0.0257(6) Uani 1 1 d . . . . .
C35 C 0.8207(2) 0.6390(2) 0.66498(16) 0.0296(6) Uani 1 1 d . . . . .
H35 H 0.8130 0.6919 0.7085 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7447(2) 0.5550(2) 0.62206(16) 0.0302(6) Uani 1 1 d . . . . .
H36 H 0.6739 0.5380 0.6300 0.036 Uiso 1 1 calc R U . . .
C37 C 0.7907(2) 0.4956(2) 0.56161(15) 0.0252(6) Uani 1 1 d . . . . .
C38 C 0.7368(2) 0.4031(2) 0.50456(15) 0.0238(6) Uani 1 1 d . . . . .
C39 C 0.7820(2) 0.3468(2) 0.44499(14) 0.0228(5) Uani 1 1 d . . . . .
C40 C 0.7294(2) 0.2479(2) 0.38906(15) 0.0269(6) Uani 1 1 d . . . . .
H40 H 0.6587 0.2110 0.3847 0.032 Uiso 1 1 calc R U . . .
C41 C 0.7993(2) 0.2171(2) 0.34360(15) 0.0263(6) Uani 1 1 d . . . . .
H41 H 0.7867 0.1544 0.3017 0.032 Uiso 1 1 calc R U . . .
C42 C 0.8962(2) 0.2969(2) 0.37054(14) 0.0226(5) Uani 1 1 d . . . . .
C43 C 0.9886(2) 0.2916(2) 0.33949(14) 0.0232(6) Uani 1 1 d . . . . .
C44 C 0.6247(2) 0.3569(2) 0.50827(15) 0.0256(6) Uani 1 1 d . . . . .
C45 C 0.5391(2) 0.3582(2) 0.46000(16) 0.0291(6) Uani 1 1 d . . . . .
C46 C 0.4363(2) 0.3118(2) 0.46352(17) 0.0315(7) Uani 1 1 d . . . . .
H46 H 0.3787 0.3121 0.4305 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4163(2) 0.2650(2) 0.51439(17) 0.0322(7) Uani 1 1 d . . . . .
C48 C 0.5010(2) 0.2645(2) 0.56174(16) 0.0294(6) Uani 1 1 d . . . . .
H48 H 0.4878 0.2332 0.5968 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6057(2) 0.3087(2) 0.55970(15) 0.0270(6) Uani 1 1 d . . . . .
C50 C 0.5550(3) 0.4100(3) 0.40418(17) 0.0344(7) Uani 1 1 d . . . . .
H50A H 0.5793 0.4865 0.4292 0.041 Uiso 1 1 calc R U . . .
H50B H 0.4878 0.3946 0.3717 0.041 Uiso 1 1 calc R U . . .
H50C H 0.6083 0.3825 0.3757 0.041 Uiso 1 1 calc R U . . .
C51 C 0.3046(3) 0.2125(3) 0.5161(2) 0.0479(9) Uani 1 1 d . . . . .
H51A H 0.2982 0.2159 0.5657 0.058 Uiso 1 1 calc R U . . .
H51B H 0.2889 0.1387 0.4831 0.058 Uiso 1 1 calc R U . . .
H51C H 0.2543 0.2491 0.5006 0.058 Uiso 1 1 calc R U . . .
C52 C 0.6949(3) 0.3011(3) 0.61085(16) 0.0334(7) Uani 1 1 d . . . . .
H52A H 0.7175 0.3677 0.6525 0.040 Uiso 1 1 calc R U . . .
H52B H 0.7548 0.2867 0.5852 0.040 Uiso 1 1 calc R U . . .
H52C H 0.6703 0.2438 0.6280 0.040 Uiso 1 1 calc R U . . .
C53 C 0.9830(2) 0.1966(2) 0.27204(15) 0.0248(6) Uani 1 1 d . . . . .
C54 C 0.9446(2) 0.1973(2) 0.20409(15) 0.0285(6) Uani 1 1 d . . . . .
C55 C 0.9379(3) 0.1076(3) 0.14181(17) 0.0362(7) Uani 1 1 d . . . . .
H55 H 0.9129 0.1083 0.0954 0.043 Uiso 1 1 calc R U . . .
C56 C 0.9669(3) 0.0185(3) 0.14654(18) 0.0375(8) Uani 1 1 d . . . . .
C57 C 1.0039(3) 0.0188(3) 0.21410(19) 0.0391(8) Uani 1 1 d . . . . .
H57 H 1.0239 -0.0424 0.2177 0.047 Uiso 1 1 calc R U . . .
C58 C 1.0126(3) 0.1067(2) 0.27744(18) 0.0347(7) Uani 1 1 d . . . . .
C59 C 0.9095(3) 0.2918(3) 0.19710(18) 0.0430(8) Uani 1 1 d . . . . .
H59A H 0.8614 0.3141 0.2318 0.052 Uiso 1 1 calc R U . . .
H59B H 0.8726 0.2735 0.1475 0.052 Uiso 1 1 calc R U . . .
H59C H 0.9715 0.3494 0.2074 0.052 Uiso 1 1 calc R U . . .
C60 C 0.9561(4) -0.0791(3) 0.0782(2) 0.0585(11) Uani 1 1 d . . . . .
H60A H 0.8903 -0.1297 0.0735 0.070 Uiso 1 1 calc R U . . .
H60B H 1.0167 -0.1116 0.0818 0.070 Uiso 1 1 calc R U . . .
H60C H 0.9545 -0.0587 0.0355 0.070 Uiso 1 1 calc R U . . .
C61 C 1.0525(4) 0.1024(3) 0.3504(2) 0.0600(12) Uani 1 1 d . . . . .
H61A H 1.0745 0.0357 0.3429 0.072 Uiso 1 1 calc R U . . .
H61B H 0.9957 0.1072 0.3799 0.072 Uiso 1 1 calc R U . . .
H61C H 1.1131 0.1614 0.3756 0.072 Uiso 1 1 calc R U . . .
C62 C 0.9659(2) 0.5816(2) 0.33341(16) 0.0305(7) Uani 1 1 d . . . . .
H62 H 1.0412 0.6011 0.3418 0.037 Uiso 1 1 calc R U . . .
C63 C 0.9104(2) 0.5577(2) 0.26493(16) 0.0290(6) Uani 1 1 d . . . . .
H63 H 0.9469 0.5616 0.2262 0.035 Uiso 1 1 calc R U . . .
C64 C 0.8013(2) 0.5281(2) 0.25340(15) 0.0251(6) Uani 1 1 d . . . . .
C65 C 0.7490(2) 0.5242(2) 0.31075(16) 0.0295(6) Uani 1 1 d . . . . .
H65 H 0.6738 0.5042 0.3035 0.035 Uiso 1 1 calc R U . . .
C66 C 0.8076(2) 0.5497(2) 0.37828(16) 0.0294(6) Uani 1 1 d . . . . .
H66 H 0.7727 0.5478 0.4180 0.035 Uiso 1 1 calc R U . . .
C67 C 0.2908(3) 0.8724(3) 0.07179(19) 0.0404(8) Uani 1 1 d . . . . .
H67A H 0.2325 0.8592 0.0986 0.048 Uiso 1 1 calc R U . . .
H67B H 0.3544 0.9154 0.1080 0.048 Uiso 1 1 calc R U . . .
Cl5 Cl -0.0786(4) 0.8468(5) 0.4095(3) 0.0908(16) Uani 0.656(3) 1 d D . P A 1
Cl6 Cl 0.10726(12) 0.84557(12) 0.49823(9) 0.0514(5) Uani 0.656(3) 1 d D . P A 1
C68 C 0.0594(5) 0.8912(5) 0.4309(3) 0.0502(16) Uani 0.656(3) 1 d D . P A 1
H68A H 0.0784 0.9692 0.4491 0.060 Uiso 0.656(3) 1 calc R U P A 1
H68B H 0.0919 0.8641 0.3868 0.060 Uiso 0.656(3) 1 calc R U P A 1
Cl5A Cl 0.1298(3) 0.9524(3) 0.4773(2) 0.0767(13) Uani 0.344(3) 1 d D . P A 2
Cl6A Cl -0.0806(6) 0.8306(7) 0.4138(7) 0.082(3) Uani 0.344(3) 1 d D . P A 2
C68A C 0.0542(8) 0.8288(10) 0.4260(10) 0.079(5) Uani 0.344(3) 1 d D . P A 2
H68C H 0.0652 0.7792 0.4507 0.094 Uiso 0.344(3) 1 calc R U P A 2
H68D H 0.0773 0.8035 0.3780 0.094 Uiso 0.344(3) 1 calc R U P A 2
B1 B 0.0850(3) 0.7577(3) 0.2179(2) 0.0332(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.053(2) 2_665 ?
Fe1 N2 2.053(2) . ?
Fe1 O1 2.055(2) 2_665 ?
Fe1 O1 2.055(2) . ?
Fe1 N1 2.060(2) 2_665 ?
Fe1 N1 2.060(2) . ?
Fe2 O2 2.038(2) 2_766 ?
Fe2 O2 2.038(2) . ?
Fe2 N5 2.048(2) 2_766 ?
Fe2 N5 2.048(2) . ?
Fe2 N4 2.055(2) 2_766 ?
Fe2 N4 2.055(2) . ?
Cl1 C31 1.726(3) . ?
Cl2 C64 1.717(3) . ?
Cl3 C67 1.752(3) . ?
Cl4 C67 1.769(3) . ?
F1 B1 1.389(4) . ?
F2 B1 1.394(4) . ?
F3 B1 1.401(4) . ?
F4 B1 1.405(4) . ?
O1 N3 1.335(3) . ?
O2 N6 1.338(3) . ?
N1 C4 1.379(3) . ?
N1 C1 1.385(3) . ?
N2 C6 1.380(3) . ?
N2 C9 1.381(3) . ?
N3 C33 1.351(3) . ?
N3 C29 1.352(4) . ?
N4 C37 1.377(4) . ?
N4 C34 1.381(3) . ?
N5 C39 1.375(4) . ?
N5 C42 1.388(3) . ?
N6 C66 1.343(4) . ?
N6 C62 1.346(4) . ?
C1 C10 1.406(4) 2_665 ?
C1 C2 1.441(4) . ?
C2 C3 1.358(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.439(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(4) . ?
C5 C6 1.407(4) . ?
C5 C11 1.509(4) . ?
C6 C7 1.445(4) . ?
C7 C8 1.359(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.438(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(4) . ?
C10 C1 1.406(4) 2_665 ?
C10 C20 1.506(4) . ?
C11 C16 1.397(4) . ?
C11 C12 1.408(4) . ?
C12 C13 1.391(4) . ?
C12 C17 1.506(4) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 C18 1.520(4) . ?
C15 C16 1.397(4) . ?
C15 H15 0.9500 . ?
C16 C19 1.506(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.404(4) . ?
C20 C21 1.412(4) . ?
C21 C22 1.404(4) . ?
C21 C26 1.496(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 C27 1.516(4) . ?
C24 C25 1.403(4) . ?
C24 H24 0.9500 . ?
C25 C28 1.510(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(5) . ?
C32 C33 1.371(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C43 1.398(4) 2_766 ?
C34 C35 1.438(4) . ?
C35 C36 1.348(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.449(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(4) . ?
C38 C39 1.416(4) . ?
C38 C44 1.503(4) . ?
C39 C40 1.438(4) . ?
C40 C41 1.356(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.440(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.400(4) . ?
C43 C34 1.398(4) 2_766 ?
C43 C53 1.507(4) . ?
C44 C45 1.406(4) . ?
C44 C49 1.413(4) . ?
C45 C46 1.394(4) . ?
C45 C50 1.521(4) . ?
C46 C47 1.392(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(4) . ?
C47 C51 1.512(4) . ?
C48 C49 1.399(4) . ?
C48 H48 0.9500 . ?
C49 C52 1.511(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.397(4) . ?
C53 C58 1.398(4) . ?
C54 C55 1.403(4) . ?
C54 C59 1.503(4) . ?
C55 C56 1.381(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(5) . ?
C56 C60 1.527(4) . ?
C57 C58 1.398(4) . ?
C57 H57 0.9500 . ?
C58 C61 1.516(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.380(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(4) . ?
C65 C66 1.376(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
Cl5 C68 1.751(8) . ?
Cl6 C68 1.769(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
Cl5A C68A 1.723(11) . ?
Cl6A C68A 1.752(13) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 180.0 2_665 . ?
N2 Fe1 O1 93.23(8) 2_665 2_665 ?
N2 Fe1 O1 86.77(8) . 2_665 ?
N2 Fe1 O1 86.77(8) 2_665 . ?
N2 Fe1 O1 93.24(8) . . ?
O1 Fe1 O1 180.0 2_665 . ?
N2 Fe1 N1 89.24(9) 2_665 2_665 ?
N2 Fe1 N1 90.76(9) . 2_665 ?
O1 Fe1 N1 91.00(8) 2_665 2_665 ?
O1 Fe1 N1 89.00(8) . 2_665 ?
N2 Fe1 N1 90.76(9) 2_665 . ?
N2 Fe1 N1 89.24(9) . . ?
O1 Fe1 N1 89.00(8) 2_665 . ?
O1 Fe1 N1 91.00(8) . . ?
N1 Fe1 N1 180.0 2_665 . ?
O2 Fe2 O2 180.0 2_766 . ?
O2 Fe2 N5 96.13(9) 2_766 2_766 ?
O2 Fe2 N5 83.87(9) . 2_766 ?
O2 Fe2 N5 83.87(9) 2_766 . ?
O2 Fe2 N5 96.13(9) . . ?
N5 Fe2 N5 180.0 2_766 . ?
O2 Fe2 N4 89.17(9) 2_766 2_766 ?
O2 Fe2 N4 90.83(9) . 2_766 ?
N5 Fe2 N4 89.83(9) 2_766 2_766 ?
N5 Fe2 N4 90.17(9) . 2_766 ?
O2 Fe2 N4 90.83(9) 2_766 . ?
O2 Fe2 N4 89.17(9) . . ?
N5 Fe2 N4 90.17(9) 2_766 . ?
N5 Fe2 N4 89.83(9) . . ?
N4 Fe2 N4 180.0 2_766 . ?
N3 O1 Fe1 128.15(15) . . ?
N6 O2 Fe2 122.40(16) . . ?
C4 N1 C1 107.0(2) . . ?
C4 N1 Fe1 127.15(17) . . ?
C1 N1 Fe1 125.69(17) . . ?
C6 N2 C9 107.3(2) . . ?
C6 N2 Fe1 126.78(17) . . ?
C9 N2 Fe1 125.78(17) . . ?
O1 N3 C33 119.4(2) . . ?
O1 N3 C29 118.9(2) . . ?
C33 N3 C29 121.4(2) . . ?
C37 N4 C34 107.3(2) . . ?
C37 N4 Fe2 126.39(18) . . ?
C34 N4 Fe2 126.26(19) . . ?
C39 N5 C42 106.7(2) . . ?
C39 N5 Fe2 126.78(18) . . ?
C42 N5 Fe2 125.59(19) . . ?
O2 N6 C66 119.5(2) . . ?
O2 N6 C62 119.1(2) . . ?
C66 N6 C62 121.3(2) . . ?
N1 C1 C10 126.1(2) . 2_665 ?
N1 C1 C2 109.1(2) . . ?
C10 C1 C2 124.8(2) 2_665 . ?
C3 C2 C1 107.1(2) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 125.8(2) . . ?
N1 C4 C3 109.0(2) . . ?
C5 C4 C3 125.3(2) . . ?
C4 C5 C6 124.6(2) . . ?
C4 C5 C11 118.9(2) . . ?
C6 C5 C11 116.5(2) . . ?
N2 C6 C5 126.4(2) . . ?
N2 C6 C7 108.8(2) . . ?
C5 C6 C7 124.9(2) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.5(2) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N2 C9 C10 126.3(2) . . ?
N2 C9 C8 109.0(2) . . ?
C10 C9 C8 124.7(2) . . ?
C1 C10 C9 125.3(2) 2_665 . ?
C1 C10 C20 118.2(2) 2_665 . ?
C9 C10 C20 116.5(2) . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 C5 121.0(3) . . ?
C12 C11 C5 119.4(2) . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 C17 119.7(3) . . ?
C11 C12 C17 121.1(2) . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 117.9(3) . . ?
C15 C14 C18 121.5(3) . . ?
C13 C14 C18 120.6(3) . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C11 119.3(3) . . ?
C15 C16 C19 118.3(3) . . ?
C11 C16 C19 122.4(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.8(2) . . ?
C25 C20 C10 120.7(2) . . ?
C21 C20 C10 119.5(2) . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C26 119.3(3) . . ?
C20 C21 C26 121.8(2) . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 C27 119.7(3) . . ?
C24 C23 C27 121.8(3) . . ?
C23 C24 C25 121.7(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C20 119.2(3) . . ?
C24 C25 C28 119.6(3) . . ?
C20 C25 C28 121.2(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 119.8(3) . . ?
N3 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 119.0(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 Cl1 119.5(3) . . ?
C32 C31 Cl1 119.8(3) . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
N3 C33 C32 120.6(3) . . ?
N3 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
N4 C34 C43 126.1(3) . 2_766 ?
N4 C34 C35 109.0(2) . . ?
C43 C34 C35 124.9(3) 2_766 . ?
C36 C35 C34 107.6(3) . . ?
C36 C35 H35 126.2 . . ?
C34 C35 H35 126.2 . . ?
C35 C36 C37 107.6(3) . . ?
C35 C36 H36 126.2 . . ?
C37 C36 H36 126.2 . . ?
N4 C37 C38 126.3(3) . . ?
N4 C37 C36 108.5(2) . . ?
C38 C37 C36 125.2(3) . . ?
C37 C38 C39 124.6(3) . . ?
C37 C38 C44 118.0(2) . . ?
C39 C38 C44 117.3(2) . . ?
N5 C39 C38 125.7(3) . . ?
N5 C39 C40 109.5(2) . . ?
C38 C39 C40 124.8(3) . . ?
C41 C40 C39 107.4(3) . . ?
C41 C40 H40 126.3 . . ?
C39 C40 H40 126.3 . . ?
C40 C41 C42 107.4(2) . . ?
C40 C41 H41 126.3 . . ?
C42 C41 H41 126.3 . . ?
N5 C42 C43 126.5(3) . . ?
N5 C42 C41 109.0(2) . . ?
C43 C42 C41 124.5(2) . . ?
C34 C43 C42 124.9(2) 2_766 . ?
C34 C43 C53 118.6(2) 2_766 . ?
C42 C43 C53 116.5(2) . . ?
C45 C44 C49 119.7(3) . . ?
C45 C44 C38 121.0(3) . . ?
C49 C44 C38 119.2(3) . . ?
C46 C45 C44 119.4(3) . . ?
C46 C45 C50 118.7(3) . . ?
C44 C45 C50 121.8(3) . . ?
C47 C46 C45 121.5(3) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C46 118.5(3) . . ?
C48 C47 C51 120.7(3) . . ?
C46 C47 C51 120.7(3) . . ?
C47 C48 C49 122.1(3) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
C48 C49 C44 118.6(3) . . ?
C48 C49 C52 119.3(3) . . ?
C44 C49 C52 122.0(3) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 120.0(3) . . ?
C54 C53 C43 119.6(3) . . ?
C58 C53 C43 120.4(3) . . ?
C53 C54 C55 119.1(3) . . ?
C53 C54 C59 121.0(3) . . ?
C55 C54 C59 119.9(3) . . ?
C56 C55 C54 121.4(3) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C57 C56 C55 118.8(3) . . ?
C57 C56 C60 120.8(3) . . ?
C55 C56 C60 120.4(3) . . ?
C56 C57 C58 121.6(3) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C53 C58 C57 119.1(3) . . ?
C53 C58 C61 121.4(3) . . ?
C57 C58 C61 119.5(3) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 C63 120.3(3) . . ?
N6 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 119.2(3) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C63 C64 C65 119.8(3) . . ?
C63 C64 Cl2 119.7(2) . . ?
C65 C64 Cl2 120.6(2) . . ?
C66 C65 C64 119.0(3) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
N6 C66 C65 120.5(3) . . ?
N6 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
Cl3 C67 Cl4 111.94(19) . . ?
Cl3 C67 H67A 109.2 . . ?
Cl4 C67 H67A 109.2 . . ?
Cl3 C67 H67B 109.2 . . ?
Cl4 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
Cl5 C68 Cl6 108.7(4) . . ?
Cl5 C68 H68A 110.0 . . ?
Cl6 C68 H68A 110.0 . . ?
Cl5 C68 H68B 110.0 . . ?
Cl6 C68 H68B 110.0 . . ?
H68A C68 H68B 108.3 . . ?
Cl5A C68A Cl6A 111.1(8) . . ?
Cl5A C68A H68C 109.4 . . ?
Cl6A C68A H68C 109.4 . . ?
Cl5A C68A H68D 109.4 . . ?
Cl6A C68A H68D 109.4 . . ?
H68C C68A H68D 108.0 . . ?
F1 B1 F2 110.8(3) . . ?
F1 B1 F3 110.0(3) . . ?
F2 B1 F3 108.5(3) . . ?
F1 B1 F4 108.8(3) . . ?
F2 B1 F4 109.3(3) . . ?
F3 B1 F4 109.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 N3 C33 82.4(3) . . . . ?
Fe1 O1 N3 C29 -103.5(2) . . . . ?
Fe2 O2 N6 C66 79.7(3) . . . . ?
Fe2 O2 N6 C62 -103.8(3) . . . . ?
C4 N1 C1 C10 -178.7(3) . . . 2_665 ?
Fe1 N1 C1 C10 -3.1(4) . . . 2_665 ?
C4 N1 C1 C2 0.5(3) . . . . ?
Fe1 N1 C1 C2 176.19(18) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
C10 C1 C2 C3 179.1(3) 2_665 . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 N1 C4 C5 178.9(3) . . . . ?
Fe1 N1 C4 C5 3.3(4) . . . . ?
C1 N1 C4 C3 -0.7(3) . . . . ?
Fe1 N1 C4 C3 -176.26(18) . . . . ?
C2 C3 C4 N1 0.6(3) . . . . ?
C2 C3 C4 C5 -179.0(3) . . . . ?
N1 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 C6 178.9(3) . . . . ?
N1 C4 C5 C11 179.4(2) . . . . ?
C3 C4 C5 C11 -1.2(4) . . . . ?
C9 N2 C6 C5 -177.8(3) . . . . ?
Fe1 N2 C6 C5 -1.9(4) . . . . ?
C9 N2 C6 C7 1.4(3) . . . . ?
Fe1 N2 C6 C7 177.28(17) . . . . ?
C4 C5 C6 N2 -0.1(4) . . . . ?
C11 C5 C6 N2 179.9(2) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
C11 C5 C6 C7 0.8(4) . . . . ?
N2 C6 C7 C8 -1.0(3) . . . . ?
C5 C6 C7 C8 178.2(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 N2 C9 C10 179.6(3) . . . . ?
Fe1 N2 C9 C10 3.7(4) . . . . ?
C6 N2 C9 C8 -1.2(3) . . . . ?
Fe1 N2 C9 C8 -177.17(17) . . . . ?
C7 C8 C9 N2 0.6(3) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
N2 C9 C10 C1 -2.2(4) . . . 2_665 ?
C8 C9 C10 C1 178.7(3) . . . 2_665 ?
N2 C9 C10 C20 177.4(2) . . . . ?
C8 C9 C10 C20 -1.7(4) . . . . ?
C4 C5 C11 C16 90.2(3) . . . . ?
C6 C5 C11 C16 -89.8(3) . . . . ?
C4 C5 C11 C12 -92.5(3) . . . . ?
C6 C5 C11 C12 87.5(3) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
C5 C11 C12 C13 -176.5(2) . . . . ?
C16 C11 C12 C17 179.2(3) . . . . ?
C5 C11 C12 C17 1.8(4) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C17 C12 C13 C14 -176.9(3) . . . . ?
C12 C13 C14 C15 -2.4(4) . . . . ?
C12 C13 C14 C18 176.9(3) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C18 C14 C15 C16 -178.3(3) . . . . ?
C14 C15 C16 C11 1.3(5) . . . . ?
C14 C15 C16 C19 -178.9(3) . . . . ?
C12 C11 C16 C15 -2.1(4) . . . . ?
C5 C11 C16 C15 175.2(3) . . . . ?
C12 C11 C16 C19 178.1(3) . . . . ?
C5 C11 C16 C19 -4.7(5) . . . . ?
C1 C10 C20 C25 -77.3(3) 2_665 . . . ?
C9 C10 C20 C25 103.0(3) . . . . ?
C1 C10 C20 C21 104.7(3) 2_665 . . . ?
C9 C10 C20 C21 -75.0(3) . . . . ?
C25 C20 C21 C22 -1.5(4) . . . . ?
C10 C20 C21 C22 176.5(2) . . . . ?
C25 C20 C21 C26 179.1(3) . . . . ?
C10 C20 C21 C26 -2.9(4) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C26 C21 C22 C23 179.0(3) . . . . ?
C21 C22 C23 C24 2.0(4) . . . . ?
C21 C22 C23 C27 -175.5(3) . . . . ?
C22 C23 C24 C25 -1.7(4) . . . . ?
C27 C23 C24 C25 175.8(3) . . . . ?
C23 C24 C25 C20 -0.3(4) . . . . ?
C23 C24 C25 C28 -179.3(3) . . . . ?
C21 C20 C25 C24 1.9(4) . . . . ?
C10 C20 C25 C24 -176.1(3) . . . . ?
C21 C20 C25 C28 -179.1(3) . . . . ?
C10 C20 C25 C28 2.9(4) . . . . ?
O1 N3 C29 C30 -171.2(2) . . . . ?
C33 N3 C29 C30 2.8(4) . . . . ?
N3 C29 C30 C31 -1.5(4) . . . . ?
C29 C30 C31 C32 -1.0(5) . . . . ?
C29 C30 C31 Cl1 178.1(2) . . . . ?
C30 C31 C32 C33 2.3(5) . . . . ?
Cl1 C31 C32 C33 -176.8(2) . . . . ?
O1 N3 C33 C32 172.5(2) . . . . ?
C29 N3 C33 C32 -1.5(4) . . . . ?
C31 C32 C33 N3 -1.1(4) . . . . ?
C37 N4 C34 C43 -178.1(3) . . . 2_766 ?
Fe2 N4 C34 C43 -0.5(4) . . . 2_766 ?
C37 N4 C34 C35 0.5(3) . . . . ?
Fe2 N4 C34 C35 178.11(19) . . . . ?
N4 C34 C35 C36 -0.1(3) . . . . ?
C43 C34 C35 C36 178.5(3) 2_766 . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C34 N4 C37 C38 179.4(3) . . . . ?
Fe2 N4 C37 C38 1.8(4) . . . . ?
C34 N4 C37 C36 -0.7(3) . . . . ?
Fe2 N4 C37 C36 -178.29(19) . . . . ?
C35 C36 C37 N4 0.6(3) . . . . ?
C35 C36 C37 C38 -179.5(3) . . . . ?
N4 C37 C38 C39 -1.4(5) . . . . ?
C36 C37 C38 C39 178.7(3) . . . . ?
N4 C37 C38 C44 175.5(3) . . . . ?
C36 C37 C38 C44 -4.4(4) . . . . ?
C42 N5 C39 C38 177.0(3) . . . . ?
Fe2 N5 C39 C38 7.6(4) . . . . ?
C42 N5 C39 C40 -2.2(3) . . . . ?
Fe2 N5 C39 C40 -171.54(18) . . . . ?
C37 C38 C39 N5 -3.6(5) . . . . ?
C44 C38 C39 N5 179.4(3) . . . . ?
C37 C38 C39 C40 175.4(3) . . . . ?
C44 C38 C39 C40 -1.5(4) . . . . ?
N5 C39 C40 C41 1.6(3) . . . . ?
C38 C39 C40 C41 -177.6(3) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C39 N5 C42 C43 -176.8(3) . . . . ?
Fe2 N5 C42 C43 -7.3(4) . . . . ?
C39 N5 C42 C41 2.0(3) . . . . ?
Fe2 N5 C42 C41 171.49(18) . . . . ?
C40 C41 C42 N5 -1.0(3) . . . . ?
C40 C41 C42 C43 177.8(3) . . . . ?
N5 C42 C43 C34 1.7(5) . . . 2_766 ?
C41 C42 C43 C34 -176.9(3) . . . 2_766 ?
N5 C42 C43 C53 -179.6(2) . . . . ?
C41 C42 C43 C53 1.9(4) . . . . ?
C37 C38 C44 C45 110.7(3) . . . . ?
C39 C38 C44 C45 -72.2(4) . . . . ?
C37 C38 C44 C49 -71.2(3) . . . . ?
C39 C38 C44 C49 105.9(3) . . . . ?
C49 C44 C45 C46 0.0(4) . . . . ?
C38 C44 C45 C46 178.0(3) . . . . ?
C49 C44 C45 C50 179.3(3) . . . . ?
C38 C44 C45 C50 -2.6(4) . . . . ?
C44 C45 C46 C47 0.7(5) . . . . ?
C50 C45 C46 C47 -178.7(3) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C45 C46 C47 C51 -178.4(3) . . . . ?
C46 C47 C48 C49 -0.4(5) . . . . ?
C51 C47 C48 C49 177.5(3) . . . . ?
C47 C48 C49 C44 1.1(4) . . . . ?
C47 C48 C49 C52 -177.3(3) . . . . ?
C45 C44 C49 C48 -0.8(4) . . . . ?
C38 C44 C49 C48 -178.9(3) . . . . ?
C45 C44 C49 C52 177.5(3) . . . . ?
C38 C44 C49 C52 -0.6(4) . . . . ?
C34 C43 C53 C54 -95.8(3) 2_766 . . . ?
C42 C43 C53 C54 85.4(3) . . . . ?
C34 C43 C53 C58 86.5(4) 2_766 . . . ?
C42 C43 C53 C58 -92.4(3) . . . . ?
C58 C53 C54 C55 -1.0(4) . . . . ?
C43 C53 C54 C55 -178.8(3) . . . . ?
C58 C53 C54 C59 178.3(3) . . . . ?
C43 C53 C54 C59 0.5(4) . . . . ?
C53 C54 C55 C56 1.0(5) . . . . ?
C59 C54 C55 C56 -178.3(3) . . . . ?
C54 C55 C56 C57 -0.5(5) . . . . ?
C54 C55 C56 C60 178.4(3) . . . . ?
C55 C56 C57 C58 -0.1(5) . . . . ?
C60 C56 C57 C58 -178.9(3) . . . . ?
C54 C53 C58 C57 0.5(5) . . . . ?
C43 C53 C58 C57 178.3(3) . . . . ?
C54 C53 C58 C61 -178.7(3) . . . . ?
C43 C53 C58 C61 -1.0(5) . . . . ?
C56 C57 C58 C53 0.0(5) . . . . ?
C56 C57 C58 C61 179.3(4) . . . . ?
O2 N6 C62 C63 -176.3(3) . . . . ?
C66 N6 C62 C63 0.1(4) . . . . ?
N6 C62 C63 C64 -0.8(5) . . . . ?
C62 C63 C64 C65 0.9(5) . . . . ?
C62 C63 C64 Cl2 -179.6(2) . . . . ?
C63 C64 C65 C66 -0.3(4) . . . . ?
Cl2 C64 C65 C66 -179.8(2) . . . . ?
O2 N6 C66 C65 176.9(3) . . . . ?
C62 N6 C66 C65 0.5(4) . . . . ?
C64 C65 C66 N6 -0.4(5) . . . . ?

_refine_diff_density_max         0.809
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1487356'
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        FeTMPDMAPNO2BF4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H72 Fe N8 O2, 2(C7 H8), B F4'
_chemical_formula_sum            'C84 H88 B F4 Fe N8 O2'
_chemical_formula_weight         1384.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.352(2)
_cell_length_b                   15.273(2)
_cell_length_c                   18.230(3)
_cell_angle_alpha                70.093(8)
_cell_angle_beta                 76.760(9)
_cell_angle_gamma                77.769(9)
_cell_volume                     3618.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6416
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      31.16

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             1462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.273
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            56693
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14974
_reflns_number_gt                10409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.1.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+3.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14974
_refine_ls_number_parameters     922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.2062
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.5000 0.0000 0.0229(2) Uani 1 2 d S . P . .
Fe2 Fe 0.5000 1.0000 0.5000 0.0236(2) Uani 1 2 d S . P . .
F1 F 0.5231(3) 0.7575(2) 0.0030(2) 0.0821(11) Uani 1 1 d . . . . .
F2 F 0.5210(3) 0.8106(3) -0.1275(2) 0.0991(14) Uani 1 1 d . . . . .
F3 F 0.3913(3) 0.7522(3) -0.0425(2) 0.0866(12) Uani 1 1 d . . . . .
F4 F 0.4256(2) 0.8921(2) -0.04767(17) 0.0549(8) Uani 1 1 d . . . . .
O1 O 0.12616(19) 0.5257(2) -0.05399(15) 0.0281(7) Uani 1 1 d . . . . .
O2 O 0.58403(19) 0.9523(2) 0.42064(16) 0.0282(7) Uani 1 1 d . . . . .
N1 N 0.0493(2) 0.3858(2) 0.08199(18) 0.0226(7) Uani 1 1 d . . . . .
N2 N -0.0074(2) 0.5764(2) 0.07184(19) 0.0246(8) Uani 1 1 d . . . . .
N3 N 0.1956(2) 0.5160(2) -0.01024(19) 0.0247(8) Uani 1 1 d . . . . .
N4 N 0.4182(3) 0.4924(3) 0.1061(2) 0.0378(9) Uani 1 1 d . . . . .
N5 N 0.6066(2) 1.0704(2) 0.48863(19) 0.0245(8) Uani 1 1 d . . . . .
N6 N 0.4374(2) 1.1078(2) 0.41874(19) 0.0238(7) Uani 1 1 d . . . . .
N7 N 0.5494(2) 0.9318(2) 0.3659(2) 0.0268(8) Uani 1 1 d . . . . .
N8 N 0.4800(3) 0.8569(3) 0.1889(2) 0.0380(9) Uani 1 1 d . . . . .
C1 C 0.0749(3) 0.2961(3) 0.0764(2) 0.0239(9) Uani 1 1 d . . . . .
C2 C 0.1057(3) 0.2317(3) 0.1482(2) 0.0281(9) Uani 1 1 d . . . . .
H2 H 0.1292 0.1665 0.1583 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0946(3) 0.2824(3) 0.1983(2) 0.0285(9) Uani 1 1 d . . . . .
H3 H 0.1077 0.2591 0.2508 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0594(3) 0.3775(3) 0.1577(2) 0.0234(9) Uani 1 1 d . . . . .
C5 C 0.0377(3) 0.4508(3) 0.1912(2) 0.0244(9) Uani 1 1 d . . . . .
C6 C 0.0097(3) 0.5445(3) 0.1486(2) 0.0255(9) Uani 1 1 d . . . . .
C7 C -0.0070(3) 0.6214(3) 0.1803(2) 0.0280(9) Uani 1 1 d . . . . .
H7 H -0.0009 0.6179 0.2321 0.034 Uiso 1 1 calc R U . . .
C8 C -0.0331(3) 0.6999(3) 0.1223(2) 0.0293(10) Uani 1 1 d . . . . .
H8 H -0.0469 0.7624 0.1252 0.035 Uiso 1 1 calc R U . . .
C9 C -0.0362(3) 0.6718(3) 0.0560(2) 0.0241(9) Uani 1 1 d . . . . .
C10 C -0.0683(3) 0.7327(3) -0.0127(2) 0.0250(9) Uani 1 1 d . . . . .
C11 C 0.0393(3) 0.4275(3) 0.2781(2) 0.0238(9) Uani 1 1 d . . . . .
C12 C 0.1228(3) 0.4265(3) 0.3056(2) 0.0238(9) Uani 1 1 d . . . . .
C13 C 0.1186(3) 0.4104(3) 0.3862(2) 0.0276(9) Uani 1 1 d . . . . .
H13 H 0.1753 0.4108 0.4046 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0335(3) 0.3937(3) 0.4404(2) 0.0274(9) Uani 1 1 d . . . . .
C15 C -0.0479(3) 0.3915(3) 0.4126(2) 0.0304(10) Uani 1 1 d . . . . .
H15 H -0.1060 0.3789 0.4490 0.037 Uiso 1 1 calc R U . . .
C16 C -0.0464(3) 0.4074(3) 0.3321(2) 0.0284(9) Uani 1 1 d . . . . .
C17 C 0.2156(3) 0.4444(3) 0.2484(2) 0.0330(10) Uani 1 1 d . . . . .
H17A H 0.2066 0.5075 0.2105 0.040 Uiso 1 1 calc R U . . .
H17B H 0.2338 0.3975 0.2200 0.040 Uiso 1 1 calc R U . . .
H17C H 0.2669 0.4397 0.2776 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0288(3) 0.3788(3) 0.5277(2) 0.0356(11) Uani 1 1 d . . . . .
H18A H 0.0700 0.4187 0.5337 0.043 Uiso 1 1 calc R U . . .
H18B H 0.0515 0.3126 0.5539 0.043 Uiso 1 1 calc R U . . .
H18C H -0.0381 0.3956 0.5517 0.043 Uiso 1 1 calc R U . . .
C19 C -0.1357(3) 0.4020(4) 0.3045(3) 0.0410(12) Uani 1 1 d . . . . .
H19A H -0.1908 0.3986 0.3480 0.049 Uiso 1 1 calc R U . . .
H19B H -0.1252 0.3457 0.2876 0.049 Uiso 1 1 calc R U . . .
H19C H -0.1491 0.4581 0.2599 0.049 Uiso 1 1 calc R U . . .
C20 C -0.0988(3) 0.8357(3) -0.0214(2) 0.0253(9) Uani 1 1 d . . . . .
C21 C -0.0315(3) 0.8988(3) -0.0599(2) 0.0294(10) Uani 1 1 d . . . . .
C22 C -0.0629(3) 0.9955(3) -0.0735(3) 0.0326(10) Uani 1 1 d . . . . .
H22 H -0.0174 1.0381 -0.0992 0.039 Uiso 1 1 calc R U . . .
C23 C -0.1583(3) 1.0308(3) -0.0508(3) 0.0351(11) Uani 1 1 d . . . . .
C24 C -0.2230(3) 0.9672(3) -0.0105(3) 0.0342(10) Uani 1 1 d . . . . .
H24 H -0.2881 0.9903 0.0074 0.041 Uiso 1 1 calc R U . . .
C25 C -0.1949(3) 0.8703(3) 0.0045(3) 0.0323(10) Uani 1 1 d . . . . .
C26 C 0.0724(3) 0.8645(3) -0.0874(3) 0.0401(12) Uani 1 1 d . . . . .
H26A H 0.0757 0.8297 -0.1244 0.048 Uiso 1 1 calc R U . . .
H26B H 0.1017 0.8231 -0.0417 0.048 Uiso 1 1 calc R U . . .
H26C H 0.1075 0.9185 -0.1140 0.048 Uiso 1 1 calc R U . . .
C27 C -0.1929(4) 1.1359(3) -0.0699(3) 0.0437(12) Uani 1 1 d . . . . .
H27A H -0.2260 1.1575 -0.1157 0.052 Uiso 1 1 calc R U . . .
H27B H -0.1372 1.1692 -0.0821 0.052 Uiso 1 1 calc R U . . .
H27C H -0.2377 1.1488 -0.0241 0.052 Uiso 1 1 calc R U . . .
C28 C -0.2693(3) 0.8049(3) 0.0467(3) 0.0439(12) Uani 1 1 d . . . . .
H28A H -0.3000 0.7955 0.0076 0.053 Uiso 1 1 calc R U . . .
H28B H -0.3186 0.8325 0.0828 0.053 Uiso 1 1 calc R U . . .
H28C H -0.2376 0.7441 0.0769 0.053 Uiso 1 1 calc R U . . .
C29 C 0.2544(3) 0.4334(3) 0.0099(2) 0.0275(9) Uani 1 1 d . . . . .
H29 H 0.2433 0.3812 -0.0023 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3301(3) 0.4236(3) 0.0479(2) 0.0277(9) Uani 1 1 d . . . . .
H30 H 0.3718 0.3653 0.0610 0.033 Uiso 1 1 calc R U . . .
C31 C 0.3455(3) 0.5008(3) 0.0672(2) 0.0300(10) Uani 1 1 d . . . . .
C32 C 0.2824(3) 0.5866(3) 0.0443(3) 0.0317(10) Uani 1 1 d . . . . .
H32 H 0.2910 0.6405 0.0555 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2097(3) 0.5913(3) 0.0064(2) 0.0288(10) Uani 1 1 d . . . . .
H33 H 0.1677 0.6490 -0.0089 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4890(4) 0.4078(4) 0.1194(3) 0.0518(14) Uani 1 1 d . . . . .
H34A H 0.5235 0.4005 0.0684 0.062 Uiso 1 1 calc R U . . .
H34B H 0.4561 0.3530 0.1495 0.062 Uiso 1 1 calc R U . . .
H34C H 0.5352 0.4127 0.1494 0.062 Uiso 1 1 calc R U . . .
C35 C 0.4305(4) 0.5679(4) 0.1326(3) 0.0495(14) Uani 1 1 d . . . . .
H35A H 0.3669 0.6008 0.1492 0.059 Uiso 1 1 calc R U . . .
H35B H 0.4674 0.6122 0.0892 0.059 Uiso 1 1 calc R U . . .
H35C H 0.4655 0.5417 0.1774 0.059 Uiso 1 1 calc R U . . .
C36 C 0.6873(3) 1.0410(3) 0.5247(2) 0.0270(9) Uani 1 1 d . . . . .
C37 C 0.7494(3) 1.1115(3) 0.4954(2) 0.0278(9) Uani 1 1 d . . . . .
H37 H 0.8088 1.1080 0.5116 0.033 Uiso 1 1 calc R U . . .
C38 C 0.7083(3) 1.1835(3) 0.4406(2) 0.0287(10) Uani 1 1 d . . . . .
H38 H 0.7330 1.2406 0.4108 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6197(3) 1.1578(3) 0.4359(2) 0.0237(9) Uani 1 1 d . . . . .
C40 C 0.5572(3) 1.2159(3) 0.3842(2) 0.0260(9) Uani 1 1 d . . . . .
C41 C 0.4720(3) 1.1917(3) 0.3777(2) 0.0273(9) Uani 1 1 d . . . . .
C42 C 0.4057(3) 1.2526(3) 0.3274(3) 0.0307(10) Uani 1 1 d . . . . .
H42 H 0.4126 1.3146 0.2936 0.037 Uiso 1 1 calc R U . . .
C43 C 0.3322(3) 1.2062(3) 0.3368(3) 0.0330(10) Uani 1 1 d . . . . .
H43 H 0.2775 1.2290 0.3109 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3516(3) 1.1154(3) 0.3936(2) 0.0260(9) Uani 1 1 d . . . . .
C45 C 0.2916(3) 1.0464(3) 0.4193(2) 0.0251(9) Uani 1 1 d . . . . .
C46 C 0.5865(3) 1.3096(3) 0.3324(2) 0.0251(9) Uani 1 1 d . . . . .
C47 C 0.6494(3) 1.3156(3) 0.2601(2) 0.0261(9) Uani 1 1 d . . . . .
C48 C 0.6798(3) 1.4025(3) 0.2148(2) 0.0296(10) Uani 1 1 d . . . . .
H48 H 0.7231 1.4066 0.1662 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6490(3) 1.4826(3) 0.2384(2) 0.0291(10) Uani 1 1 d . . . . .
C50 C 0.5875(3) 1.4749(3) 0.3099(3) 0.0333(10) Uani 1 1 d . . . . .
H50 H 0.5654 1.5290 0.3271 0.040 Uiso 1 1 calc R U . . .
C51 C 0.5570(3) 1.3896(3) 0.3573(3) 0.0341(11) Uani 1 1 d . . . . .
C52 C 0.6830(3) 1.2316(3) 0.2300(3) 0.0356(11) Uani 1 1 d . . . . .
H52A H 0.7029 1.1763 0.2731 0.043 Uiso 1 1 calc R U . . .
H52B H 0.7381 1.2444 0.1866 0.043 Uiso 1 1 calc R U . . .
H52C H 0.6301 1.2196 0.2107 0.043 Uiso 1 1 calc R U . . .
C53 C 0.6818(3) 1.5747(3) 0.1871(3) 0.0371(11) Uani 1 1 d . . . . .
H53A H 0.6432 1.6039 0.1446 0.045 Uiso 1 1 calc R U . . .
H53B H 0.7503 1.5636 0.1639 0.045 Uiso 1 1 calc R U . . .
H53C H 0.6734 1.6168 0.2192 0.045 Uiso 1 1 calc R U . . .
C54 C 0.4928(4) 1.3840(3) 0.4373(3) 0.0556(15) Uani 1 1 d . . . . .
H54A H 0.4730 1.4474 0.4426 0.067 Uiso 1 1 calc R U . . .
H54B H 0.5288 1.3444 0.4797 0.067 Uiso 1 1 calc R U . . .
H54C H 0.4353 1.3566 0.4413 0.067 Uiso 1 1 calc R U . . .
C55 C 0.1978(3) 1.0636(3) 0.3888(2) 0.0240(9) Uani 1 1 d . . . . .
C56 C 0.1952(3) 1.0323(3) 0.3255(2) 0.0291(10) Uani 1 1 d . . . . .
C57 C 0.1057(3) 1.0396(3) 0.3038(2) 0.0299(10) Uani 1 1 d . . . . .
H57 H 0.1035 1.0162 0.2623 0.036 Uiso 1 1 calc R U . . .
C58 C 0.0204(3) 1.0797(3) 0.3406(2) 0.0305(10) Uani 1 1 d . . . . .
C59 C 0.0254(3) 1.1128(3) 0.4011(3) 0.0314(10) Uani 1 1 d . . . . .
H59 H -0.0321 1.1425 0.4259 0.038 Uiso 1 1 calc R U . . .
C60 C 0.1118(3) 1.1040(3) 0.4268(2) 0.0267(9) Uani 1 1 d . . . . .
C61 C 0.2846(3) 0.9908(3) 0.2814(3) 0.0381(11) Uani 1 1 d . . . . .
H61A H 0.3173 0.9367 0.3185 0.046 Uiso 1 1 calc R U . . .
H61B H 0.3280 1.0382 0.2552 0.046 Uiso 1 1 calc R U . . .
H61C H 0.2673 0.9702 0.2416 0.046 Uiso 1 1 calc R U . . .
C62 C -0.0741(3) 1.0898(4) 0.3128(3) 0.0446(12) Uani 1 1 d . . . . .
H62A H -0.0679 1.0460 0.2827 0.053 Uiso 1 1 calc R U . . .
H62B H -0.0898 1.1545 0.2791 0.053 Uiso 1 1 calc R U . . .
H62C H -0.1258 1.0756 0.3588 0.053 Uiso 1 1 calc R U . . .
C63 C 0.1120(3) 1.1384(3) 0.4954(3) 0.0348(10) Uani 1 1 d . . . . .
H63A H 0.0452 1.1562 0.5192 0.042 Uiso 1 1 calc R U . . .
H63B H 0.1463 1.1932 0.4763 0.042 Uiso 1 1 calc R U . . .
H63C H 0.1447 1.0881 0.5352 0.042 Uiso 1 1 calc R U . . .
C64 C 0.5519(3) 0.9928(3) 0.2919(2) 0.0286(9) Uani 1 1 d . . . . .
H64 H 0.5694 1.0532 0.2811 0.034 Uiso 1 1 calc R U . . .
C65 C 0.5301(3) 0.9699(3) 0.2325(3) 0.0321(10) Uani 1 1 d . . . . .
H65 H 0.5328 1.0141 0.1810 0.039 Uiso 1 1 calc R U . . .
C66 C 0.5033(3) 0.8809(3) 0.2469(3) 0.0316(10) Uani 1 1 d . . . . .
C67 C 0.5014(3) 0.8189(3) 0.3251(3) 0.0331(10) Uani 1 1 d . . . . .
H67 H 0.4836 0.7583 0.3382 0.040 Uiso 1 1 calc R U . . .
C68 C 0.5247(3) 0.8455(3) 0.3816(3) 0.0276(9) Uani 1 1 d . . . . .
H68 H 0.5238 0.8025 0.4335 0.033 Uiso 1 1 calc R U . . .
C69 C 0.4702(4) 0.9268(4) 0.1116(3) 0.0509(14) Uani 1 1 d . . . . .
H69A H 0.5302 0.9542 0.0887 0.061 Uiso 1 1 calc R U . . .
H69B H 0.4164 0.9766 0.1181 0.061 Uiso 1 1 calc R U . . .
H69C H 0.4576 0.8963 0.0762 0.061 Uiso 1 1 calc R U . . .
C70 C 0.4452(4) 0.7680(4) 0.2061(3) 0.0527(14) Uani 1 1 d . . . . .
H70A H 0.3821 0.7683 0.2410 0.063 Uiso 1 1 calc R U . . .
H70B H 0.4914 0.7162 0.2324 0.063 Uiso 1 1 calc R U . . .
H70C H 0.4387 0.7598 0.1566 0.063 Uiso 1 1 calc R U . . .
C71 C 0.1549(4) 0.7397(4) 0.3210(3) 0.0471(13) Uani 1 1 d . . . . .
C72 C 0.2021(4) 0.6568(4) 0.3051(3) 0.0555(15) Uani 1 1 d . . . . .
H72 H 0.1818 0.6371 0.2679 0.067 Uiso 1 1 calc R U . . .
C73 C 0.2789(4) 0.6023(4) 0.3429(4) 0.0603(16) Uani 1 1 d . . . . .
H73 H 0.3103 0.5461 0.3313 0.072 Uiso 1 1 calc R U . . .
C74 C 0.3088(4) 0.6299(4) 0.3966(3) 0.0556(15) Uani 1 1 d . . . . .
H74 H 0.3605 0.5928 0.4229 0.067 Uiso 1 1 calc R U . . .
C75 C 0.2628(4) 0.7127(4) 0.4123(3) 0.0544(15) Uani 1 1 d . . . . .
H75 H 0.2839 0.7328 0.4489 0.065 Uiso 1 1 calc R U . . .
C76 C 0.1872(4) 0.7658(4) 0.3752(3) 0.0483(13) Uani 1 1 d . . . . .
H76 H 0.1563 0.8219 0.3872 0.058 Uiso 1 1 calc R U . . .
C77 C 0.0697(5) 0.7957(4) 0.2821(3) 0.0652(17) Uani 1 1 d . . . . .
H77A H 0.0450 0.7565 0.2603 0.078 Uiso 1 1 calc R U . . .
H77B H 0.0902 0.8511 0.2393 0.078 Uiso 1 1 calc R U . . .
H77C H 0.0187 0.8160 0.3214 0.078 Uiso 1 1 calc R U . . .
C78 C -0.2215(4) 0.8072(4) 0.2982(3) 0.0501(14) Uani 1 1 d . . . . .
C79 C -0.2254(4) 0.7246(4) 0.2858(4) 0.0557(15) Uani 1 1 d . . . . .
H79 H -0.2134 0.7210 0.2333 0.067 Uiso 1 1 calc R U . . .
C80 C -0.2468(4) 0.6459(4) 0.3495(3) 0.0532(14) Uani 1 1 d . . . . .
H80 H -0.2474 0.5883 0.3405 0.064 Uiso 1 1 calc R U . . .
C81 C -0.2672(4) 0.6511(4) 0.4253(3) 0.0522(14) Uani 1 1 d . . . . .
H81 H -0.2831 0.5977 0.4689 0.063 Uiso 1 1 calc R U . . .
C82 C -0.2641(3) 0.7353(4) 0.4376(3) 0.0502(14) Uani 1 1 d . . . . .
H82 H -0.2785 0.7401 0.4897 0.060 Uiso 1 1 calc R U . . .
C83 C -0.2402(3) 0.8122(4) 0.3736(3) 0.0433(12) Uani 1 1 d . . . . .
H83 H -0.2367 0.8692 0.3822 0.052 Uiso 1 1 calc R U . . .
C84 C -0.1950(4) 0.8924(4) 0.2278(4) 0.0661(17) Uani 1 1 d . . . . .
H84A H -0.1245 0.8859 0.2113 0.079 Uiso 1 1 calc R U . . .
H84B H -0.2178 0.9499 0.2432 0.079 Uiso 1 1 calc R U . . .
H84C H -0.2255 0.8961 0.1837 0.079 Uiso 1 1 calc R U . . .
B1 B 0.4643(5) 0.8033(4) -0.0548(4) 0.0506(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.903(3) . ?
Fe1 O1 1.903(3) 2_565 ?
Fe1 N1 1.991(3) 2_565 ?
Fe1 N1 1.991(3) . ?
Fe1 N2 2.003(3) 2_565 ?
Fe1 N2 2.003(3) . ?
Fe2 O2 1.904(3) . ?
Fe2 O2 1.904(3) 2_676 ?
Fe2 N5 1.985(3) . ?
Fe2 N5 1.985(3) 2_676 ?
Fe2 N6 2.008(3) 2_676 ?
Fe2 N6 2.008(3) . ?
F1 B1 1.403(7) . ?
F2 B1 1.368(7) . ?
F3 B1 1.370(7) . ?
F4 B1 1.391(7) . ?
O1 N3 1.368(4) . ?
O2 N7 1.359(4) . ?
N1 C1 1.375(5) . ?
N1 C4 1.381(5) . ?
N2 C9 1.376(5) . ?
N2 C6 1.378(5) . ?
N3 C29 1.346(5) . ?
N3 C33 1.350(5) . ?
N4 C31 1.352(5) . ?
N4 C35 1.448(6) . ?
N4 C34 1.451(6) . ?
N5 C39 1.375(5) . ?
N5 C36 1.380(5) . ?
N6 C41 1.377(5) . ?
N6 C44 1.380(5) . ?
N7 C64 1.352(5) . ?
N7 C68 1.355(5) . ?
N8 C66 1.356(5) . ?
N8 C70 1.455(6) . ?
N8 C69 1.466(6) . ?
C1 C10 1.402(5) 2_565 ?
C1 C2 1.442(5) . ?
C2 C3 1.348(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(6) . ?
C5 C6 1.399(5) . ?
C5 C11 1.504(5) . ?
C6 C7 1.433(6) . ?
C7 C8 1.350(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(5) . ?
C10 C1 1.402(5) 2_565 ?
C10 C20 1.505(6) . ?
C11 C12 1.397(5) . ?
C11 C16 1.406(5) . ?
C12 C13 1.392(5) . ?
C12 C17 1.503(5) . ?
C13 C14 1.393(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 C18 1.516(5) . ?
C15 C16 1.398(6) . ?
C15 H15 0.9500 . ?
C16 C19 1.507(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.403(6) . ?
C20 C21 1.406(5) . ?
C21 C22 1.402(6) . ?
C21 C26 1.502(6) . ?
C22 C23 1.384(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(6) . ?
C23 C27 1.519(6) . ?
C24 C25 1.397(6) . ?
C24 H24 0.9500 . ?
C25 C28 1.511(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.373(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.411(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.418(6) . ?
C32 C33 1.355(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C45 1.399(5) 2_676 ?
C36 C37 1.426(6) . ?
C37 C38 1.343(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.437(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(5) . ?
C40 C41 1.390(5) . ?
C40 C46 1.507(5) . ?
C41 C42 1.434(5) . ?
C42 C43 1.340(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.436(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(5) . ?
C45 C36 1.399(5) 2_676 ?
C45 C55 1.512(5) . ?
C46 C51 1.396(6) . ?
C46 C47 1.403(5) . ?
C47 C48 1.403(6) . ?
C47 C52 1.508(6) . ?
C48 C49 1.386(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(6) . ?
C49 C53 1.503(5) . ?
C50 C51 1.391(6) . ?
C50 H50 0.9500 . ?
C51 C54 1.523(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.401(5) . ?
C55 C56 1.401(6) . ?
C56 C57 1.400(6) . ?
C56 C61 1.491(6) . ?
C57 C58 1.381(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.383(6) . ?
C58 C62 1.513(6) . ?
C59 C60 1.388(6) . ?
C59 H59 0.9500 . ?
C60 C63 1.512(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.361(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.413(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.416(6) . ?
C67 C68 1.355(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.381(7) . ?
C71 C72 1.394(7) . ?
C71 C77 1.507(8) . ?
C72 C73 1.396(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.368(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.386(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.371(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C83 1.364(7) . ?
C78 C79 1.370(7) . ?
C78 C84 1.528(8) . ?
C79 C80 1.389(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.372(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.390(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.383(7) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 180.0 . 2_565 ?
O1 Fe1 N1 86.38(12) . 2_565 ?
O1 Fe1 N1 93.62(12) 2_565 2_565 ?
O1 Fe1 N1 93.61(12) . . ?
O1 Fe1 N1 86.38(12) 2_565 . ?
N1 Fe1 N1 180.0 2_565 . ?
O1 Fe1 N2 86.47(12) . 2_565 ?
O1 Fe1 N2 93.53(13) 2_565 2_565 ?
N1 Fe1 N2 89.22(13) 2_565 2_565 ?
N1 Fe1 N2 90.78(13) . 2_565 ?
O1 Fe1 N2 93.53(13) . . ?
O1 Fe1 N2 86.47(12) 2_565 . ?
N1 Fe1 N2 90.78(13) 2_565 . ?
N1 Fe1 N2 89.22(13) . . ?
N2 Fe1 N2 180.00(14) 2_565 . ?
O2 Fe2 O2 180.0 . 2_676 ?
O2 Fe2 N5 84.59(13) . . ?
O2 Fe2 N5 95.41(13) 2_676 . ?
O2 Fe2 N5 95.41(13) . 2_676 ?
O2 Fe2 N5 84.59(13) 2_676 2_676 ?
N5 Fe2 N5 180.0 . 2_676 ?
O2 Fe2 N6 87.97(13) . 2_676 ?
O2 Fe2 N6 92.03(13) 2_676 2_676 ?
N5 Fe2 N6 88.53(13) . 2_676 ?
N5 Fe2 N6 91.47(13) 2_676 2_676 ?
O2 Fe2 N6 92.03(13) . . ?
O2 Fe2 N6 87.97(13) 2_676 . ?
N5 Fe2 N6 91.47(13) . . ?
N5 Fe2 N6 88.53(13) 2_676 . ?
N6 Fe2 N6 180.0 2_676 . ?
N3 O1 Fe1 118.7(2) . . ?
N7 O2 Fe2 121.7(2) . . ?
C1 N1 C4 105.0(3) . . ?
C1 N1 Fe1 126.5(3) . . ?
C4 N1 Fe1 128.3(3) . . ?
C9 N2 C6 105.4(3) . . ?
C9 N2 Fe1 126.8(3) . . ?
C6 N2 Fe1 127.7(3) . . ?
C29 N3 C33 120.7(3) . . ?
C29 N3 O1 119.5(3) . . ?
C33 N3 O1 119.6(3) . . ?
C31 N4 C35 121.8(4) . . ?
C31 N4 C34 120.1(4) . . ?
C35 N4 C34 118.1(4) . . ?
C39 N5 C36 104.8(3) . . ?
C39 N5 Fe2 126.0(3) . . ?
C36 N5 Fe2 128.9(3) . . ?
C41 N6 C44 105.7(3) . . ?
C41 N6 Fe2 125.9(3) . . ?
C44 N6 Fe2 128.4(3) . . ?
C64 N7 C68 119.4(4) . . ?
C64 N7 O2 119.6(3) . . ?
C68 N7 O2 120.4(3) . . ?
C66 N8 C70 120.9(4) . . ?
C66 N8 C69 120.7(4) . . ?
C70 N8 C69 117.3(4) . . ?
N1 C1 C10 126.3(4) . 2_565 ?
N1 C1 C2 110.5(3) . . ?
C10 C1 C2 123.2(4) 2_565 . ?
C3 C2 C1 106.5(4) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 C4 107.4(4) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 125.5(4) . . ?
N1 C4 C3 110.4(4) . . ?
C5 C4 C3 124.1(4) . . ?
C4 C5 C6 122.9(4) . . ?
C4 C5 C11 118.8(4) . . ?
C6 C5 C11 118.2(4) . . ?
N2 C6 C5 125.9(4) . . ?
N2 C6 C7 110.3(3) . . ?
C5 C6 C7 123.9(4) . . ?
C8 C7 C6 106.6(4) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
C7 C8 C9 107.5(4) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N2 C9 C10 125.7(4) . . ?
N2 C9 C8 110.2(3) . . ?
C10 C9 C8 124.0(4) . . ?
C9 C10 C1 123.8(4) . 2_565 ?
C9 C10 C20 119.9(4) . . ?
C1 C10 C20 116.3(3) 2_565 . ?
C12 C11 C16 119.9(4) . . ?
C12 C11 C5 121.7(4) . . ?
C16 C11 C5 118.4(3) . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 C17 120.6(4) . . ?
C11 C12 C17 120.1(3) . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 C18 120.3(4) . . ?
C13 C14 C18 121.4(4) . . ?
C14 C15 C16 121.6(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 119.1(4) . . ?
C15 C16 C19 120.0(4) . . ?
C11 C16 C19 120.9(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.6(4) . . ?
C25 C20 C10 120.8(4) . . ?
C21 C20 C10 119.6(4) . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 C26 119.8(4) . . ?
C20 C21 C26 121.3(4) . . ?
C23 C22 C21 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 118.2(4) . . ?
C22 C23 C27 121.7(4) . . ?
C24 C23 C27 120.2(4) . . ?
C23 C24 C25 121.7(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C20 119.4(4) . . ?
C24 C25 C28 119.3(4) . . ?
C20 C25 C28 121.3(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 121.0(4) . . ?
N3 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
N4 C31 C30 120.7(4) . . ?
N4 C31 C32 121.6(4) . . ?
C30 C31 C32 117.7(4) . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
N3 C33 C32 121.6(4) . . ?
N3 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C45 125.7(4) . 2_676 ?
N5 C36 C37 110.6(4) . . ?
C45 C36 C37 123.7(4) 2_676 . ?
C38 C37 C36 107.2(4) . . ?
C38 C37 H37 126.4 . . ?
C36 C37 H37 126.4 . . ?
C37 C38 C39 106.9(4) . . ?
C37 C38 H38 126.6 . . ?
C39 C38 H38 126.6 . . ?
N5 C39 C40 126.4(4) . . ?
N5 C39 C38 110.4(3) . . ?
C40 C39 C38 123.2(4) . . ?
C41 C40 C39 124.1(4) . . ?
C41 C40 C46 119.1(4) . . ?
C39 C40 C46 116.8(3) . . ?
N6 C41 C40 126.0(4) . . ?
N6 C41 C42 109.7(3) . . ?
C40 C41 C42 124.3(4) . . ?
C43 C42 C41 107.7(4) . . ?
C43 C42 H42 126.2 . . ?
C41 C42 H42 126.2 . . ?
C42 C43 C44 107.1(4) . . ?
C42 C43 H43 126.5 . . ?
C44 C43 H43 126.5 . . ?
N6 C44 C45 125.7(4) . . ?
N6 C44 C43 109.8(4) . . ?
C45 C44 C43 124.5(4) . . ?
C44 C45 C36 122.8(4) . 2_676 ?
C44 C45 C55 120.9(4) . . ?
C36 C45 C55 116.3(3) 2_676 . ?
C51 C46 C47 119.2(4) . . ?
C51 C46 C40 121.1(4) . . ?
C47 C46 C40 119.6(4) . . ?
C46 C47 C48 118.6(4) . . ?
C46 C47 C52 121.5(4) . . ?
C48 C47 C52 119.9(4) . . ?
C49 C48 C47 122.4(4) . . ?
C49 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C50 C49 C48 117.9(4) . . ?
C50 C49 C53 121.6(4) . . ?
C48 C49 C53 120.5(4) . . ?
C49 C50 C51 121.5(4) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C46 120.4(4) . . ?
C50 C51 C54 119.3(4) . . ?
C46 C51 C54 120.3(4) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 119.4(4) . . ?
C60 C55 C45 120.7(4) . . ?
C56 C55 C45 119.7(4) . . ?
C57 C56 C55 118.7(4) . . ?
C57 C56 C61 119.4(4) . . ?
C55 C56 C61 121.9(4) . . ?
C58 C57 C56 122.4(4) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C57 C58 C59 117.7(4) . . ?
C57 C58 C62 120.6(4) . . ?
C59 C58 C62 121.7(4) . . ?
C58 C59 C60 122.1(4) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 H59 118.9 . . ?
C59 C60 C55 119.5(4) . . ?
C59 C60 C63 119.6(4) . . ?
C55 C60 C63 120.8(4) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 C65 121.5(4) . . ?
N7 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
C64 C65 C66 120.6(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
N8 C66 C65 121.7(4) . . ?
N8 C66 C67 122.1(4) . . ?
C65 C66 C67 116.2(4) . . ?
C68 C67 C66 120.5(4) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
N7 C68 C67 121.7(4) . . ?
N7 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
N8 C69 H69A 109.5 . . ?
N8 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N8 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N8 C70 H70A 109.5 . . ?
N8 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N8 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 117.4(5) . . ?
C76 C71 C77 122.1(5) . . ?
C72 C71 C77 120.4(5) . . ?
C71 C72 C73 121.1(5) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C74 C73 C72 120.1(5) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 119.3(6) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C76 C75 C74 120.5(5) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C71 121.7(5) . . ?
C75 C76 H76 119.1 . . ?
C71 C76 H76 119.1 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C83 C78 C79 119.5(5) . . ?
C83 C78 C84 120.5(5) . . ?
C79 C78 C84 119.9(5) . . ?
C78 C79 C80 120.3(5) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C81 C80 C79 120.2(5) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C80 C81 C82 119.2(5) . . ?
C80 C81 H81 120.4 . . ?
C82 C81 H81 120.4 . . ?
C83 C82 C81 119.7(5) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C78 C83 C82 120.9(5) . . ?
C78 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C78 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C78 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
F2 B1 F3 111.2(5) . . ?
F2 B1 F4 110.5(4) . . ?
F3 B1 F4 109.8(5) . . ?
F2 B1 F1 108.0(6) . . ?
F3 B1 F1 109.2(5) . . ?
F4 B1 F1 108.1(5) . . ?

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 O1 N3 C29 92.5(4) . . . . ?
Fe1 O1 N3 C33 -93.1(4) . . . . ?
Fe2 O2 N7 C64 101.3(4) . . . . ?
Fe2 O2 N7 C68 -87.8(4) . . . . ?
C4 N1 C1 C10 174.1(4) . . . 2_565 ?
Fe1 N1 C1 C10 -2.1(6) . . . 2_565 ?
C4 N1 C1 C2 -2.8(4) . . . . ?
Fe1 N1 C1 C2 -179.0(3) . . . . ?
N1 C1 C2 C3 2.6(5) . . . . ?
C10 C1 C2 C3 -174.4(4) 2_565 . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C1 N1 C4 C5 -177.5(4) . . . . ?
Fe1 N1 C4 C5 -1.4(6) . . . . ?
C1 N1 C4 C3 2.0(4) . . . . ?
Fe1 N1 C4 C3 178.1(3) . . . . ?
C2 C3 C4 N1 -0.4(5) . . . . ?
C2 C3 C4 C5 179.0(4) . . . . ?
N1 C4 C5 C6 -5.2(6) . . . . ?
C3 C4 C5 C6 175.5(4) . . . . ?
N1 C4 C5 C11 171.5(4) . . . . ?
C3 C4 C5 C11 -7.9(6) . . . . ?
C9 N2 C6 C5 177.9(4) . . . . ?
Fe1 N2 C6 C5 1.1(6) . . . . ?
C9 N2 C6 C7 -1.0(4) . . . . ?
Fe1 N2 C6 C7 -177.8(3) . . . . ?
C4 C5 C6 N2 5.3(6) . . . . ?
C11 C5 C6 N2 -171.4(4) . . . . ?
C4 C5 C6 C7 -176.0(4) . . . . ?
C11 C5 C6 C7 7.4(6) . . . . ?
N2 C6 C7 C8 -0.8(5) . . . . ?
C5 C6 C7 C8 -179.7(4) . . . . ?
C6 C7 C8 C9 2.1(5) . . . . ?
C6 N2 C9 C10 -174.8(4) . . . . ?
Fe1 N2 C9 C10 2.0(6) . . . . ?
C6 N2 C9 C8 2.3(4) . . . . ?
Fe1 N2 C9 C8 179.1(3) . . . . ?
C7 C8 C9 N2 -2.9(5) . . . . ?
C7 C8 C9 C10 174.3(4) . . . . ?
N2 C9 C10 C1 -0.5(7) . . . 2_565 ?
C8 C9 C10 C1 -177.3(4) . . . 2_565 ?
N2 C9 C10 C20 179.1(4) . . . . ?
C8 C9 C10 C20 2.4(6) . . . . ?
C4 C5 C11 C12 91.1(5) . . . . ?
C6 C5 C11 C12 -92.2(5) . . . . ?
C4 C5 C11 C16 -89.6(5) . . . . ?
C6 C5 C11 C16 87.2(5) . . . . ?
C16 C11 C12 C13 -3.4(6) . . . . ?
C5 C11 C12 C13 175.9(4) . . . . ?
C16 C11 C12 C17 177.7(4) . . . . ?
C5 C11 C12 C17 -2.9(6) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C17 C12 C13 C14 180.0(4) . . . . ?
C12 C13 C14 C15 1.3(6) . . . . ?
C12 C13 C14 C18 -178.3(4) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C18 C14 C15 C16 178.3(4) . . . . ?
C14 C15 C16 C11 -1.0(6) . . . . ?
C14 C15 C16 C19 178.4(4) . . . . ?
C12 C11 C16 C15 3.3(6) . . . . ?
C5 C11 C16 C15 -176.0(4) . . . . ?
C12 C11 C16 C19 -176.1(4) . . . . ?
C5 C11 C16 C19 4.6(6) . . . . ?
C9 C10 C20 C25 -89.3(5) . . . . ?
C1 C10 C20 C25 90.4(5) 2_565 . . . ?
C9 C10 C20 C21 94.2(5) . . . . ?
C1 C10 C20 C21 -86.2(5) 2_565 . . . ?
C25 C20 C21 C22 -1.9(6) . . . . ?
C10 C20 C21 C22 174.7(4) . . . . ?
C25 C20 C21 C26 179.0(4) . . . . ?
C10 C20 C21 C26 -4.4(6) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C26 C21 C22 C23 178.7(4) . . . . ?
C21 C22 C23 C24 2.6(7) . . . . ?
C21 C22 C23 C27 -176.6(4) . . . . ?
C22 C23 C24 C25 -2.5(7) . . . . ?
C27 C23 C24 C25 176.7(4) . . . . ?
C23 C24 C25 C20 0.2(7) . . . . ?
C23 C24 C25 C28 -178.3(4) . . . . ?
C21 C20 C25 C24 2.1(6) . . . . ?
C10 C20 C25 C24 -174.5(4) . . . . ?
C21 C20 C25 C28 -179.5(4) . . . . ?
C10 C20 C25 C28 3.9(6) . . . . ?
C33 N3 C29 C30 0.0(6) . . . . ?
O1 N3 C29 C30 174.3(3) . . . . ?
N3 C29 C30 C31 1.1(6) . . . . ?
C35 N4 C31 C30 -174.7(4) . . . . ?
C34 N4 C31 C30 8.0(6) . . . . ?
C35 N4 C31 C32 5.4(6) . . . . ?
C34 N4 C31 C32 -171.9(4) . . . . ?
C29 C30 C31 N4 178.5(4) . . . . ?
C29 C30 C31 C32 -1.6(6) . . . . ?
N4 C31 C32 C33 -179.1(4) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C29 N3 C33 C32 -0.6(6) . . . . ?
O1 N3 C33 C32 -175.0(4) . . . . ?
C31 C32 C33 N3 0.1(6) . . . . ?
C39 N5 C36 C45 -176.9(4) . . . 2_676 ?
Fe2 N5 C36 C45 -2.7(6) . . . 2_676 ?
C39 N5 C36 C37 1.4(4) . . . . ?
Fe2 N5 C36 C37 175.6(3) . . . . ?
N5 C36 C37 C38 -0.9(5) . . . . ?
C45 C36 C37 C38 177.4(4) 2_676 . . . ?
C36 C37 C38 C39 0.1(5) . . . . ?
C36 N5 C39 C40 179.1(4) . . . . ?
Fe2 N5 C39 C40 4.7(6) . . . . ?
C36 N5 C39 C38 -1.4(4) . . . . ?
Fe2 N5 C39 C38 -175.8(3) . . . . ?
C37 C38 C39 N5 0.8(5) . . . . ?
C37 C38 C39 C40 -179.6(4) . . . . ?
N5 C39 C40 C41 -1.7(7) . . . . ?
C38 C39 C40 C41 178.8(4) . . . . ?
N5 C39 C40 C46 179.2(4) . . . . ?
C38 C39 C40 C46 -0.3(6) . . . . ?
C44 N6 C41 C40 179.8(4) . . . . ?
Fe2 N6 C41 C40 1.2(6) . . . . ?
C44 N6 C41 C42 1.0(5) . . . . ?
Fe2 N6 C41 C42 -177.6(3) . . . . ?
C39 C40 C41 N6 -1.5(7) . . . . ?
C46 C40 C41 N6 177.6(4) . . . . ?
C39 C40 C41 C42 177.2(4) . . . . ?
C46 C40 C41 C42 -3.8(6) . . . . ?
N6 C41 C42 C43 -0.8(5) . . . . ?
C40 C41 C42 C43 -179.6(4) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C41 N6 C44 C45 179.7(4) . . . . ?
Fe2 N6 C44 C45 -1.8(6) . . . . ?
C41 N6 C44 C43 -0.9(5) . . . . ?
Fe2 N6 C44 C43 177.7(3) . . . . ?
C42 C43 C44 N6 0.4(5) . . . . ?
C42 C43 C44 C45 179.9(4) . . . . ?
N6 C44 C45 C36 -0.1(7) . . . 2_676 ?
C43 C44 C45 C36 -179.4(4) . . . 2_676 ?
N6 C44 C45 C55 178.7(4) . . . . ?
C43 C44 C45 C55 -0.7(7) . . . . ?
C41 C40 C46 C51 90.3(5) . . . . ?
C39 C40 C46 C51 -90.5(5) . . . . ?
C41 C40 C46 C47 -93.8(5) . . . . ?
C39 C40 C46 C47 85.3(5) . . . . ?
C51 C46 C47 C48 -0.6(6) . . . . ?
C40 C46 C47 C48 -176.6(3) . . . . ?
C51 C46 C47 C52 -179.6(4) . . . . ?
C40 C46 C47 C52 4.4(6) . . . . ?
C46 C47 C48 C49 -0.9(6) . . . . ?
C52 C47 C48 C49 178.1(4) . . . . ?
C47 C48 C49 C50 1.1(6) . . . . ?
C47 C48 C49 C53 -178.6(4) . . . . ?
C48 C49 C50 C51 0.1(6) . . . . ?
C53 C49 C50 C51 179.9(4) . . . . ?
C49 C50 C51 C46 -1.6(7) . . . . ?
C49 C50 C51 C54 177.2(4) . . . . ?
C47 C46 C51 C50 1.8(6) . . . . ?
C40 C46 C51 C50 177.7(4) . . . . ?
C47 C46 C51 C54 -177.0(4) . . . . ?
C40 C46 C51 C54 -1.1(7) . . . . ?
C44 C45 C55 C60 -88.8(5) . . . . ?
C36 C45 C55 C60 89.9(5) 2_676 . . . ?
C44 C45 C55 C56 96.1(5) . . . . ?
C36 C45 C55 C56 -85.1(5) 2_676 . . . ?
C60 C55 C56 C57 -2.0(6) . . . . ?
C45 C55 C56 C57 173.0(4) . . . . ?
C60 C55 C56 C61 178.5(4) . . . . ?
C45 C55 C56 C61 -6.4(6) . . . . ?
C55 C56 C57 C58 2.4(6) . . . . ?
C61 C56 C57 C58 -178.1(4) . . . . ?
C56 C57 C58 C59 -0.3(6) . . . . ?
C56 C57 C58 C62 177.4(4) . . . . ?
C57 C58 C59 C60 -2.1(6) . . . . ?
C62 C58 C59 C60 -179.8(4) . . . . ?
C58 C59 C60 C55 2.5(6) . . . . ?
C58 C59 C60 C63 -177.7(4) . . . . ?
C56 C55 C60 C59 -0.3(6) . . . . ?
C45 C55 C60 C59 -175.3(4) . . . . ?
C56 C55 C60 C63 179.9(4) . . . . ?
C45 C55 C60 C63 4.9(6) . . . . ?
C68 N7 C64 C65 0.2(6) . . . . ?
O2 N7 C64 C65 171.2(4) . . . . ?
N7 C64 C65 C66 0.3(6) . . . . ?
C70 N8 C66 C65 -175.0(4) . . . . ?
C69 N8 C66 C65 -7.5(6) . . . . ?
C70 N8 C66 C67 4.3(7) . . . . ?
C69 N8 C66 C67 171.8(4) . . . . ?
C64 C65 C66 N8 179.1(4) . . . . ?
C64 C65 C66 C67 -0.2(6) . . . . ?
N8 C66 C67 C68 -179.7(4) . . . . ?
C65 C66 C67 C68 -0.3(6) . . . . ?
C64 N7 C68 C67 -0.8(6) . . . . ?
O2 N7 C68 C67 -171.7(4) . . . . ?
C66 C67 C68 N7 0.9(6) . . . . ?
C76 C71 C72 C73 0.2(8) . . . . ?
C77 C71 C72 C73 -177.6(5) . . . . ?
C71 C72 C73 C74 0.1(9) . . . . ?
C72 C73 C74 C75 -0.7(9) . . . . ?
C73 C74 C75 C76 0.9(8) . . . . ?
C74 C75 C76 C71 -0.6(8) . . . . ?
C72 C71 C76 C75 0.0(8) . . . . ?
C77 C71 C76 C75 177.9(5) . . . . ?
C83 C78 C79 C80 -1.0(8) . . . . ?
C84 C78 C79 C80 178.2(5) . . . . ?
C78 C79 C80 C81 2.0(8) . . . . ?
C79 C80 C81 C82 -1.3(8) . . . . ?
C80 C81 C82 C83 -0.4(7) . . . . ?
C79 C78 C83 C82 -0.8(7) . . . . ?
C84 C78 C83 C82 -179.9(5) . . . . ?
C81 C82 C83 C78 1.4(7) . . . . ?

_refine_diff_density_max         0.556
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1487357'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Fe(TPFPP)(4NMe2PyNO)2]BF4'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H28 F20 Fe N8 O2, 2.5(C7 H8), B F4, C H2 Cl2'
_chemical_formula_sum            'C76.50 H50 B Cl2 F24 Fe N8 O2'
_chemical_formula_weight         1706.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7563(16)
_cell_length_b                   15.299(2)
_cell_length_c                   18.938(2)
_cell_angle_alpha                92.515(14)
_cell_angle_beta                 108.315(10)
_cell_angle_gamma                117.216(8)
_cell_volume                     3519.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5983
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      31.13

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             1724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.410
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            55241
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.121
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14590
_reflns_number_gt                10094
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.1.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14590
_refine_ls_number_parameters     1163
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.2368
_refine_ls_wR_factor_gt          0.2119
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17810(6) 0.97160(5) 0.26721(4) 0.02937(19) Uani 1 1 d . . . . .
F1 F 0.2163(3) 1.3319(2) 0.17210(18) 0.0527(9) Uani 1 1 d . . . . .
F2 F 0.2806(3) 1.5292(2) 0.2031(2) 0.0584(9) Uani 1 1 d . . . . .
F3 F 0.3772(3) 1.6343(2) 0.3496(2) 0.0665(11) Uani 1 1 d . . . . .
F4 F 0.4083(4) 1.5386(3) 0.4668(2) 0.0871(15) Uani 1 1 d . . . . .
F5 F 0.3466(3) 1.3420(3) 0.43519(19) 0.0641(10) Uani 1 1 d . . . . .
F6 F -0.2427(3) 0.8981(3) 0.22685(19) 0.0518(8) Uani 1 1 d . . . . .
F7 F -0.4075(3) 0.8613(3) 0.2751(2) 0.0599(10) Uani 1 1 d . . . . .
F8 F -0.3820(3) 0.8463(3) 0.4211(2) 0.0666(10) Uani 1 1 d . . . . .
F9 F -0.1931(3) 0.8623(3) 0.5179(2) 0.0743(12) Uani 1 1 d . . . . .
F10 F -0.0280(3) 0.8957(3) 0.46988(18) 0.0557(9) Uani 1 1 d . . . . .
F11 F 0.0008(3) 0.5856(2) 0.10163(19) 0.0625(10) Uani 1 1 d . . . . .
F12 F -0.0466(3) 0.3927(2) 0.0818(2) 0.0652(10) Uani 1 1 d . . . . .
F13 F 0.0070(3) 0.3144(2) 0.2039(2) 0.0529(9) Uani 1 1 d . . . . .
F14 F 0.1094(3) 0.4316(2) 0.3465(2) 0.0567(9) Uani 1 1 d . . . . .
F15 F 0.1587(3) 0.6263(2) 0.36762(18) 0.0520(8) Uani 1 1 d . . . . .
F16 F 0.4316(3) 1.0441(3) 0.0815(2) 0.0699(11) Uani 1 1 d . . . . .
F17 F 0.6210(3) 1.0807(3) 0.0652(2) 0.0825(14) Uani 1 1 d . . . . .
F18 F 0.7973(3) 1.1114(3) 0.1889(2) 0.0688(11) Uani 1 1 d . . . . .
F19 F 0.7827(3) 1.1061(3) 0.3281(2) 0.0721(12) Uani 1 1 d . . . . .
F20 F 0.5922(3) 1.0614(3) 0.3431(2) 0.0572(9) Uani 1 1 d . . . . .
F21 F -0.3583(4) 1.3220(4) 0.1561(3) 0.1087(17) Uani 1 1 d . . . . .
F22 F -0.2673(5) 1.3027(3) 0.2627(3) 0.0994(16) Uani 1 1 d . . . . .
F23 F -0.2195(3) 1.2957(3) 0.1606(2) 0.0724(11) Uani 1 1 d . . . . .
F24 F -0.1804(3) 1.4435(3) 0.2245(3) 0.0818(13) Uani 1 1 d . . . . .
O1 O 0.0911(3) 0.9358(2) 0.16110(18) 0.0336(8) Uani 1 1 d . . . . .
O2 O 0.2686(3) 1.0089(2) 0.37317(19) 0.0344(8) Uani 1 1 d . . . . .
N1 N 0.2961(3) 1.0972(3) 0.2552(2) 0.0304(9) Uani 1 1 d . . . . .
N2 N 0.1143(3) 1.0524(3) 0.2941(2) 0.0304(9) Uani 1 1 d . . . . .
N3 N 0.0611(3) 0.8473(3) 0.2805(2) 0.0316(9) Uani 1 1 d . . . . .
N4 N 0.2403(3) 0.8902(3) 0.2394(2) 0.0305(9) Uani 1 1 d . . . . .
N5 N 0.0583(3) 1.0003(3) 0.1290(2) 0.0331(9) Uani 1 1 d . . . . .
N6 N -0.0579(4) 1.1756(4) 0.0173(3) 0.0464(12) Uani 1 1 d . . . . .
N7 N 0.2912(3) 0.9410(3) 0.4077(2) 0.0302(9) Uani 1 1 d . . . . .
N8 N 0.3796(4) 0.7582(3) 0.5322(3) 0.0401(10) Uani 1 1 d . . . . .
C1 C 0.3838(4) 1.1052(4) 0.2387(3) 0.0325(11) Uani 1 1 d . . . . .
C2 C 0.4572(4) 1.2087(4) 0.2405(3) 0.0367(11) Uani 1 1 d . . . . .
H2 H 0.5234 1.2338 0.2313 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4132(4) 1.2626(4) 0.2579(3) 0.0373(12) Uani 1 1 d . . . . .
H3 H 0.4425 1.3332 0.2630 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3135(4) 1.1935(3) 0.2676(3) 0.0313(10) Uani 1 1 d . . . . .
C5 C 0.2456(4) 1.2211(4) 0.2876(3) 0.0325(11) Uani 1 1 d . . . . .
C6 C 0.1523(4) 1.1547(3) 0.2997(3) 0.0300(10) Uani 1 1 d . . . . .
C7 C 0.0835(4) 1.1828(4) 0.3217(3) 0.0364(11) Uani 1 1 d . . . . .
H7 H 0.0913 1.2481 0.3280 0.044 Uiso 1 1 calc R U . . .
C8 C 0.0055(4) 1.0990(4) 0.3317(3) 0.0359(11) Uani 1 1 d . . . . .
H8 H -0.0520 1.0941 0.3467 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0256(4) 1.0185(3) 0.3156(3) 0.0295(10) Uani 1 1 d . . . . .
C10 C -0.0378(4) 0.9201(4) 0.3204(3) 0.0320(11) Uani 1 1 d . . . . .
C11 C -0.0214(4) 0.8401(4) 0.3035(3) 0.0307(10) Uani 1 1 d . . . . .
C12 C -0.0907(4) 0.7378(4) 0.3057(3) 0.0373(12) Uani 1 1 d . . . . .
H12 H -0.1532 0.7139 0.3194 0.045 Uiso 1 1 calc R U . . .
C13 C -0.0505(4) 0.6819(4) 0.2846(3) 0.0381(12) Uani 1 1 d . . . . .
H13 H -0.0791 0.6115 0.2807 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0437(4) 0.7495(4) 0.2693(3) 0.0331(11) Uani 1 1 d . . . . .
C15 C 0.1092(4) 0.7209(3) 0.2461(3) 0.0309(10) Uani 1 1 d . . . . .
C16 C 0.2009(4) 0.7877(4) 0.2317(3) 0.0330(11) Uani 1 1 d . . . . .
C17 C 0.2703(4) 0.7598(4) 0.2097(3) 0.0373(12) Uani 1 1 d . . . . .
H17 H 0.2607 0.6940 0.2011 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3517(4) 0.8446(4) 0.2035(3) 0.0351(11) Uani 1 1 d . . . . .
H18 H 0.4105 0.8500 0.1899 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3322(4) 0.9258(4) 0.2215(3) 0.0330(11) Uani 1 1 d . . . . .
C20 C 0.4010(4) 1.0255(4) 0.2231(3) 0.0332(11) Uani 1 1 d . . . . .
C21 C 0.2799(4) 1.3312(4) 0.3027(3) 0.0320(11) Uani 1 1 d . . . . .
C22 C 0.2648(4) 1.3814(4) 0.2453(3) 0.0376(12) Uani 1 1 d . . . . .
C23 C 0.2976(5) 1.4828(4) 0.2606(3) 0.0433(13) Uani 1 1 d . . . . .
C24 C 0.3459(5) 1.5354(4) 0.3351(4) 0.0503(15) Uani 1 1 d . . . . .
C25 C 0.3621(5) 1.4874(4) 0.3935(3) 0.0546(16) Uani 1 1 d . . . . .
C26 C 0.3293(5) 1.3871(4) 0.3766(3) 0.0451(13) Uani 1 1 d . . . . .
C27 C -0.1306(4) 0.8973(4) 0.3469(3) 0.0350(11) Uani 1 1 d . . . . .
C28 C -0.2279(4) 0.8896(4) 0.2987(3) 0.0392(12) Uani 1 1 d . . . . .
C29 C -0.3123(4) 0.8721(4) 0.3237(4) 0.0441(13) Uani 1 1 d . . . . .
C30 C -0.2993(5) 0.8646(4) 0.3974(4) 0.0498(15) Uani 1 1 d . . . . .
C31 C -0.2039(5) 0.8718(5) 0.4465(3) 0.0485(14) Uani 1 1 d . . . . .
C32 C -0.1214(4) 0.8882(4) 0.4205(3) 0.0411(12) Uani 1 1 d . . . . .
C33 C 0.0788(4) 0.6121(4) 0.2354(3) 0.0372(12) Uani 1 1 d . . . . .
C34 C 0.0273(5) 0.5495(4) 0.1640(3) 0.0419(13) Uani 1 1 d . . . . .
C35 C 0.0022(5) 0.4495(4) 0.1527(3) 0.0455(14) Uani 1 1 d . . . . .
C36 C 0.0280(4) 0.4097(4) 0.2142(4) 0.0425(13) Uani 1 1 d . . . . .
C37 C 0.0806(4) 0.4695(4) 0.2860(3) 0.0409(12) Uani 1 1 d . . . . .
C38 C 0.1049(4) 0.5688(4) 0.2960(3) 0.0382(12) Uani 1 1 d . . . . .
C39 C 0.5059(4) 1.0508(4) 0.2123(3) 0.0365(11) Uani 1 1 d . . . . .
C40 C 0.5174(5) 1.0574(4) 0.1433(3) 0.0469(14) Uani 1 1 d . . . . .
C41 C 0.6139(5) 1.0756(5) 0.1339(4) 0.0581(17) Uani 1 1 d . . . . .
C42 C 0.7025(5) 1.0919(4) 0.1969(4) 0.0511(15) Uani 1 1 d . . . . .
C43 C 0.6958(5) 1.0883(4) 0.2667(4) 0.0501(15) Uani 1 1 d . . . . .
C44 C 0.5979(4) 1.0673(4) 0.2734(3) 0.0395(12) Uani 1 1 d . . . . .
C45 C 0.1185(4) 1.0684(4) 0.0963(3) 0.0365(11) Uani 1 1 d . . . . .
H45 H 0.1868 1.0750 0.0990 0.044 Uiso 1 1 calc R U . . .
C46 C 0.0834(5) 1.1277(4) 0.0597(3) 0.0404(12) Uani 1 1 d . . . . .
H46 H 0.1271 1.1749 0.0368 0.049 Uiso 1 1 calc R U . . .
C47 C -0.0179(5) 1.1200(4) 0.0551(3) 0.0392(12) Uani 1 1 d . . . . .
C48 C -0.0771(4) 1.0489(4) 0.0916(3) 0.0377(12) Uani 1 1 d . . . . .
H48 H -0.1450 1.0412 0.0910 0.045 Uiso 1 1 calc R U . . .
C49 C -0.0377(4) 0.9915(4) 0.1274(3) 0.0348(11) Uani 1 1 d . . . . .
H49 H -0.0785 0.9442 0.1517 0.042 Uiso 1 1 calc R U . . .
C50 C 0.0054(6) 1.2510(5) -0.0178(3) 0.0549(16) Uani 1 1 d . . . . .
H50A H 0.0068 1.2174 -0.0623 0.066 Uiso 1 1 calc R U . . .
H50B H 0.0807 1.2940 0.0192 0.066 Uiso 1 1 calc R U . . .
H50C H -0.0287 1.2924 -0.0338 0.066 Uiso 1 1 calc R U . . .
C51 C -0.1662(5) 1.1596(5) 0.0076(4) 0.0572(17) Uani 1 1 d . . . . .
H51A H -0.1663 1.1814 0.0570 0.069 Uiso 1 1 calc R U . . .
H51B H -0.2204 1.0878 -0.0128 0.069 Uiso 1 1 calc R U . . .
H51C H -0.1851 1.1987 -0.0280 0.069 Uiso 1 1 calc R U . . .
C52 C 0.2288(4) 0.8851(4) 0.4450(3) 0.0374(12) Uani 1 1 d . . . . .
H52 H 0.1661 0.8896 0.4434 0.045 Uiso 1 1 calc R U . . .
C53 C 0.2544(4) 0.8222(4) 0.4849(3) 0.0406(12) Uani 1 1 d . . . . .
H53 H 0.2084 0.7822 0.5098 0.049 Uiso 1 1 calc R U . . .
C54 C 0.3488(4) 0.8159(4) 0.4897(3) 0.0368(12) Uani 1 1 d . . . . .
C55 C 0.4097(4) 0.8738(4) 0.4475(3) 0.0337(11) Uani 1 1 d . . . . .
H55 H 0.4717 0.8700 0.4465 0.040 Uiso 1 1 calc R U . . .
C56 C 0.3792(4) 0.9347(4) 0.4087(3) 0.0334(11) Uani 1 1 d . . . . .
H56 H 0.4215 0.9739 0.3815 0.040 Uiso 1 1 calc R U . . .
C57 C 0.3104(5) 0.6928(5) 0.5693(4) 0.0554(16) Uani 1 1 d . . . . .
H57A H 0.2367 0.6470 0.5311 0.066 Uiso 1 1 calc R U . . .
H57B H 0.3052 0.7338 0.6074 0.066 Uiso 1 1 calc R U . . .
H57C H 0.3426 0.6533 0.5944 0.066 Uiso 1 1 calc R U . . .
C58 C 0.4831(4) 0.7615(4) 0.5419(3) 0.0428(13) Uani 1 1 d . . . . .
H58A H 0.5439 0.8308 0.5644 0.051 Uiso 1 1 calc R U . . .
H58B H 0.4814 0.7386 0.4921 0.051 Uiso 1 1 calc R U . . .
H58C H 0.4936 0.7174 0.5757 0.051 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2802(3) 0.6320(3) 0.04935(19) 0.0884(13) Uani 0.707(8) 1 d D U P A 1
Cl2 Cl 0.4845(3) 0.8205(3) 0.0732(2) 0.0931(13) Uani 0.707(8) 1 d D U P A 1
C59 C 0.3804(11) 0.7047(8) 0.0117(6) 0.081(3) Uani 0.707(8) 1 d D U P A 1
H59A H 0.4140 0.6653 0.0006 0.097 Uiso 0.707(8) 1 calc R U P A 1
H59B H 0.3434 0.7170 -0.0371 0.097 Uiso 0.707(8) 1 calc R U P A 1
Cl1A Cl 0.378(2) 0.6546(15) 0.0948(12) 0.218(8) Uani 0.293(8) 1 d D U P A 2
Cl2A Cl 0.446(3) 0.826(2) 0.0332(18) 0.312(13) Uani 0.293(8) 1 d D U P A 2
C59A C 0.357(7) 0.693(3) 0.0063(19) 0.272(13) Uani 0.293(8) 1 d D U P A 2
H59C H 0.3770 0.6606 -0.0279 0.326 Uiso 0.293(8) 1 calc R U P A 2
H59D H 0.2791 0.6753 -0.0197 0.326 Uiso 0.293(8) 1 calc R U P A 2
C60 C -0.2699(9) 0.6522(9) 0.0473(7) 0.102(3) Uani 1 1 d . . . . .
C61 C -0.3259(9) 0.6229(9) -0.0322(6) 0.109(3) Uani 1 1 d . . . . .
H61 H -0.3321 0.5665 -0.0608 0.131 Uiso 1 1 calc R U . . .
C62 C -0.3709(10) 0.6766(9) -0.0672(7) 0.114(3) Uani 1 1 d . . . . .
H62 H -0.4060 0.6569 -0.1212 0.137 Uiso 1 1 calc R U . . .
C63 C -0.3705(7) 0.7542(8) -0.0328(6) 0.092(3) Uani 1 1 d . . . . .
H63 H -0.4072 0.7870 -0.0596 0.111 Uiso 1 1 calc R U . . .
C65 C -0.2639(9) 0.7297(8) 0.0837(6) 0.107(3) Uani 1 1 d . . . . .
H65 H -0.2262 0.7507 0.1375 0.129 Uiso 1 1 calc R U . . .
C64 C -0.3131(9) 0.7833(9) 0.0442(7) 0.117(3) Uani 1 1 d . . . . .
H64 H -0.3059 0.8409 0.0720 0.140 Uiso 1 1 calc R U . . .
C66 C -0.2284(10) 0.5919(9) 0.0856(6) 0.130(4) Uani 1 1 d . . . . .
H66A H -0.1516 0.6353 0.1201 0.195 Uiso 1 1 calc R U . . .
H66B H -0.2329 0.5426 0.0479 0.195 Uiso 1 1 calc R U . . .
H66C H -0.2724 0.5564 0.1151 0.195 Uiso 1 1 calc R U . . .
C67 C 0.4186(8) 1.4205(8) 0.7641(6) 0.055(3) Uani 0.751(13) 1 d D U P B 3
C68 C 0.4227(7) 1.3798(6) 0.6979(6) 0.052(2) Uani 0.751(13) 1 d D U P B 3
H68 H 0.4581 1.3407 0.7018 0.062 Uiso 0.751(13) 1 calc R U P B 3
C69 C 0.3764(10) 1.3954(8) 0.6270(6) 0.062(3) Uani 0.751(13) 1 d D U P B 3
H69 H 0.3785 1.3664 0.5825 0.075 Uiso 0.751(13) 1 calc R U P B 3
C70 C 0.3274(10) 1.4541(9) 0.6228(6) 0.065(3) Uani 0.751(13) 1 d D U P B 3
H70 H 0.2959 1.4668 0.5751 0.078 Uiso 0.751(13) 1 calc R U P B 3
C71 C 0.3241(8) 1.4949(8) 0.6888(6) 0.055(3) Uani 0.751(13) 1 d D U P B 3
H71 H 0.2904 1.5355 0.6852 0.065 Uiso 0.751(13) 1 calc R U P B 3
C72 C 0.3667(8) 1.4788(7) 0.7564(6) 0.055(3) Uani 0.751(13) 1 d D U P B 3
H72 H 0.3620 1.5069 0.8000 0.066 Uiso 0.751(13) 1 calc R U P B 3
C73 C 0.4647(9) 1.3948(9) 0.8363(6) 0.095(4) Uani 0.751(13) 1 d D U P B 3
H73A H 0.4142 1.3251 0.8358 0.142 Uiso 0.751(13) 1 calc R U P B 3
H73B H 0.4743 1.4404 0.8794 0.142 Uiso 0.751(13) 1 calc R U P B 3
H73C H 0.5361 1.4019 0.8414 0.142 Uiso 0.751(13) 1 calc R U P B 3
C67A C 0.315(3) 1.435(3) 0.6226(16) 0.090(12) Uani 0.249(13) 1 d D U P B 4
C68A C 0.299(3) 1.492(3) 0.6710(18) 0.088(11) Uani 0.249(13) 1 d D U P B 4
H68A H 0.2567 1.5221 0.6481 0.106 Uiso 0.249(13) 1 calc R U P B 4
C69A C 0.340(3) 1.510(3) 0.7493(18) 0.091(10) Uani 0.249(13) 1 d D U P B 4
H69A H 0.3294 1.5517 0.7808 0.110 Uiso 0.249(13) 1 calc R U P B 4
C70A C 0.401(3) 1.461(3) 0.7780(18) 0.092(11) Uani 0.249(13) 1 d D U P B 4
H70A H 0.4280 1.4666 0.8316 0.111 Uiso 0.249(13) 1 calc R U P B 4
C71A C 0.422(3) 1.406(3) 0.733(2) 0.082(11) Uani 0.249(13) 1 d D U P B 4
H71A H 0.4661 1.3768 0.7558 0.099 Uiso 0.249(13) 1 calc R U P B 4
C72A C 0.379(4) 1.392(3) 0.654(2) 0.090(11) Uani 0.249(13) 1 d D U P B 4
H72A H 0.3932 1.3539 0.6226 0.108 Uiso 0.249(13) 1 calc R U P B 4
C73A C 0.263(3) 1.421(3) 0.5381(16) 0.116(13) Uani 0.249(13) 1 d D U P B 4
H73D H 0.2183 1.4541 0.5276 0.173 Uiso 0.249(13) 1 calc R U P B 4
H73E H 0.2161 1.3490 0.5143 0.173 Uiso 0.249(13) 1 calc R U P B 4
H73F H 0.3205 1.4513 0.5172 0.173 Uiso 0.249(13) 1 calc R U P B 4
C74 C -0.0052(19) 0.5751(16) 0.5112(14) 0.108(7) Uani 0.5 1 d D U P C -5
C75 C 0.0380(18) 0.5309(15) 0.5682(14) 0.091(6) Uani 0.5 1 d D U P C -5
H75 H 0.0706 0.5623 0.6209 0.109 Uiso 0.5 1 calc R U P C -5
C76 C 0.030(2) 0.4392(16) 0.5425(14) 0.088(6) Uani 0.5 1 d D U P C -5
H76 H 0.0559 0.4083 0.5801 0.106 Uiso 0.5 1 calc R U P C -5
C77 C -0.012(2) 0.3915(18) 0.4693(15) 0.109(7) Uani 0.5 1 d D U P C -5
H77 H -0.0114 0.3313 0.4557 0.131 Uiso 0.5 1 calc R U P C -5
C78 C -0.056(2) 0.4328(19) 0.4145(15) 0.115(8) Uani 0.5 1 d D U P C -5
H78 H -0.0885 0.4004 0.3620 0.138 Uiso 0.5 1 calc R U P C -5
C79 C -0.050(2) 0.5220(19) 0.4378(14) 0.094(7) Uani 0.5 1 d D U P C -5
H79 H -0.0809 0.5491 0.3991 0.113 Uiso 0.5 1 calc R U P C -5
C80 C -0.003(2) 0.6735(16) 0.5337(17) 0.177(11) Uani 0.5 1 d D U P C -5
H80A H 0.0092 0.7135 0.4952 0.266 Uiso 0.5 1 calc R U P C -5
H80B H 0.0559 0.7118 0.5834 0.266 Uiso 0.5 1 calc R U P C -5
H80C H -0.0740 0.6580 0.5368 0.266 Uiso 0.5 1 calc R U P C -5
B1 B -0.2541(5) 1.3447(5) 0.2025(4) 0.0457(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.904(3) . ?
Fe1 O2 1.911(3) . ?
Fe1 N4 1.991(4) . ?
Fe1 N3 1.994(4) . ?
Fe1 N2 1.996(4) . ?
Fe1 N1 2.001(4) . ?
F1 C22 1.340(6) . ?
F2 C23 1.345(6) . ?
F3 C24 1.350(6) . ?
F4 C25 1.351(7) . ?
F5 C26 1.349(6) . ?
F6 C28 1.331(6) . ?
F7 C29 1.345(6) . ?
F8 C30 1.346(6) . ?
F9 C31 1.333(7) . ?
F10 C32 1.350(6) . ?
F11 C34 1.349(6) . ?
F12 C35 1.341(6) . ?
F13 C36 1.336(6) . ?
F14 C37 1.345(6) . ?
F15 C38 1.350(6) . ?
F16 C40 1.352(7) . ?
F17 C41 1.340(7) . ?
F18 C42 1.351(6) . ?
F19 C43 1.337(7) . ?
F20 C44 1.352(6) . ?
F21 B1 1.375(8) . ?
F22 B1 1.358(8) . ?
F23 B1 1.416(8) . ?
F24 B1 1.340(7) . ?
O1 N5 1.371(5) . ?
O2 N7 1.364(5) . ?
N1 C4 1.372(6) . ?
N1 C1 1.378(6) . ?
N2 C9 1.371(6) . ?
N2 C6 1.386(6) . ?
N3 C11 1.379(6) . ?
N3 C14 1.392(6) . ?
N4 C19 1.372(6) . ?
N4 C16 1.383(6) . ?
N5 C45 1.348(6) . ?
N5 C49 1.351(6) . ?
N6 C47 1.352(7) . ?
N6 C51 1.449(8) . ?
N6 C50 1.456(7) . ?
N7 C56 1.340(6) . ?
N7 C52 1.349(6) . ?
N8 C54 1.354(6) . ?
N8 C57 1.455(7) . ?
N8 C58 1.455(7) . ?
C1 C20 1.392(7) . ?
C1 C2 1.444(7) . ?
C2 C3 1.346(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.442(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(7) . ?
C5 C6 1.385(7) . ?
C5 C21 1.505(6) . ?
C6 C7 1.428(7) . ?
C7 C8 1.347(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.435(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(7) . ?
C10 C11 1.392(7) . ?
C10 C27 1.504(7) . ?
C11 C12 1.437(7) . ?
C12 C13 1.351(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.432(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(7) . ?
C15 C16 1.394(7) . ?
C15 C33 1.498(6) . ?
C16 C17 1.433(7) . ?
C17 C18 1.348(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.446(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(7) . ?
C20 C39 1.498(7) . ?
C21 C22 1.377(7) . ?
C21 C26 1.381(7) . ?
C22 C23 1.382(7) . ?
C23 C24 1.375(8) . ?
C24 C25 1.373(9) . ?
C25 C26 1.369(7) . ?
C27 C32 1.376(7) . ?
C27 C28 1.386(7) . ?
C28 C29 1.386(7) . ?
C29 C30 1.367(8) . ?
C30 C31 1.374(9) . ?
C31 C32 1.377(8) . ?
C33 C34 1.378(7) . ?
C33 C38 1.388(7) . ?
C34 C35 1.387(7) . ?
C35 C36 1.367(8) . ?
C36 C37 1.365(8) . ?
C37 C38 1.381(7) . ?
C39 C40 1.373(8) . ?
C39 C44 1.386(7) . ?
C40 C41 1.391(8) . ?
C41 C42 1.375(9) . ?
C42 C43 1.358(9) . ?
C43 C44 1.378(8) . ?
C45 C46 1.352(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.420(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.414(7) . ?
C48 C49 1.357(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.362(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.414(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.420(7) . ?
C55 C56 1.359(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Cl1 C59 1.778(12) . ?
Cl2 C59 1.750(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
Cl1A C59A 1.78(2) . ?
Cl2A C59A 1.78(2) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C60 C65 1.297(13) . ?
C60 C61 1.403(14) . ?
C60 C66 1.432(13) . ?
C61 C62 1.350(14) . ?
C61 H61 0.9500 . ?
C62 C63 1.326(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.365(13) . ?
C63 H63 0.9500 . ?
C65 C64 1.421(14) . ?
C65 H65 0.9500 . ?
C64 H64 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.404(11) . ?
C67 C68 1.406(11) . ?
C67 C73 1.482(12) . ?
C68 C69 1.388(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(12) . ?
C69 H69 0.9500 . ?
C70 C71 1.398(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.326(12) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C67A C68A 1.385(18) . ?
C67A C72A 1.386(18) . ?
C67A C73A 1.499(18) . ?
C68A C69A 1.373(18) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.414(19) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.379(18) . ?
C70A H70A 0.9500 . ?
C71A C72A 1.388(18) . ?
C71A H71A 0.9500 . ?
C72A H72A 0.9500 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74 C79 1.364(16) . ?
C74 C75 1.433(16) . ?
C74 C80 1.532(17) . ?
C75 C76 1.403(17) . ?
C75 H75 0.9500 . ?
C76 C77 1.340(17) . ?
C76 H76 0.9500 . ?
C77 C78 1.379(17) . ?
C77 H77 0.9500 . ?
C78 C79 1.375(17) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 178.63(16) . . ?
O1 Fe1 N4 85.37(15) . . ?
O2 Fe1 N4 93.91(15) . . ?
O1 Fe1 N3 89.20(16) . . ?
O2 Fe1 N3 91.95(16) . . ?
N4 Fe1 N3 88.88(16) . . ?
O1 Fe1 N2 94.05(15) . . ?
O2 Fe1 N2 86.68(15) . . ?
N4 Fe1 N2 179.37(17) . . ?
N3 Fe1 N2 90.86(16) . . ?
O1 Fe1 N1 91.43(15) . . ?
O2 Fe1 N1 87.42(15) . . ?
N4 Fe1 N1 91.47(16) . . ?
N3 Fe1 N1 179.30(17) . . ?
N2 Fe1 N1 88.79(16) . . ?
N5 O1 Fe1 119.4(3) . . ?
N7 O2 Fe1 120.0(3) . . ?
C4 N1 C1 105.3(4) . . ?
C4 N1 Fe1 128.5(3) . . ?
C1 N1 Fe1 125.9(3) . . ?
C9 N2 C6 104.8(4) . . ?
C9 N2 Fe1 126.7(3) . . ?
C6 N2 Fe1 128.4(3) . . ?
C11 N3 C14 104.6(4) . . ?
C11 N3 Fe1 126.8(3) . . ?
C14 N3 Fe1 128.7(3) . . ?
C19 N4 C16 105.1(4) . . ?
C19 N4 Fe1 126.0(3) . . ?
C16 N4 Fe1 128.8(3) . . ?
C45 N5 C49 120.3(4) . . ?
C45 N5 O1 120.4(4) . . ?
C49 N5 O1 119.2(4) . . ?
C47 N6 C51 121.6(5) . . ?
C47 N6 C50 120.6(5) . . ?
C51 N6 C50 117.8(5) . . ?
C56 N7 C52 120.3(4) . . ?
C56 N7 O2 120.0(4) . . ?
C52 N7 O2 119.6(4) . . ?
C54 N8 C57 120.5(5) . . ?
C54 N8 C58 120.4(4) . . ?
C57 N8 C58 119.1(4) . . ?
N1 C1 C20 125.2(4) . . ?
N1 C1 C2 110.6(4) . . ?
C20 C1 C2 124.1(5) . . ?
C3 C2 C1 106.3(5) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 107.6(4) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 125.0(4) . . ?
N1 C4 C3 110.2(4) . . ?
C5 C4 C3 124.8(4) . . ?
C6 C5 C4 124.3(4) . . ?
C6 C5 C21 117.6(4) . . ?
C4 C5 C21 117.9(4) . . ?
C5 C6 N2 124.9(4) . . ?
C5 C6 C7 124.5(4) . . ?
N2 C6 C7 110.6(4) . . ?
C8 C7 C6 106.9(4) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 C9 107.2(4) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 125.5(4) . . ?
N2 C9 C8 110.5(4) . . ?
C10 C9 C8 124.0(5) . . ?
C9 C10 C11 125.1(5) . . ?
C9 C10 C27 118.0(4) . . ?
C11 C10 C27 116.9(4) . . ?
N3 C11 C10 125.0(4) . . ?
N3 C11 C12 110.6(4) . . ?
C10 C11 C12 124.4(4) . . ?
C13 C12 C11 107.4(4) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 106.7(4) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
N3 C14 C15 124.7(4) . . ?
N3 C14 C13 110.8(4) . . ?
C15 C14 C13 124.5(4) . . ?
C16 C15 C14 123.8(4) . . ?
C16 C15 C33 117.8(4) . . ?
C14 C15 C33 118.4(4) . . ?
N4 C16 C15 125.1(4) . . ?
N4 C16 C17 110.5(4) . . ?
C15 C16 C17 124.4(4) . . ?
C18 C17 C16 107.2(4) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 106.7(4) . . ?
C17 C18 H18 126.6 . . ?
C19 C18 H18 126.6 . . ?
N4 C19 C20 125.9(4) . . ?
N4 C19 C18 110.5(4) . . ?
C20 C19 C18 123.6(5) . . ?
C19 C20 C1 125.2(5) . . ?
C19 C20 C39 117.5(4) . . ?
C1 C20 C39 117.2(4) . . ?
C22 C21 C26 116.8(5) . . ?
C22 C21 C5 123.0(4) . . ?
C26 C21 C5 120.2(5) . . ?
F1 C22 C21 120.2(4) . . ?
F1 C22 C23 117.9(5) . . ?
C21 C22 C23 121.9(5) . . ?
F2 C23 C24 120.2(5) . . ?
F2 C23 C22 120.4(5) . . ?
C24 C23 C22 119.4(5) . . ?
F3 C24 C25 120.9(5) . . ?
F3 C24 C23 119.1(5) . . ?
C25 C24 C23 120.0(5) . . ?
F4 C25 C26 120.5(6) . . ?
F4 C25 C24 120.2(5) . . ?
C26 C25 C24 119.3(5) . . ?
F5 C26 C25 118.0(5) . . ?
F5 C26 C21 119.4(5) . . ?
C25 C26 C21 122.6(5) . . ?
C32 C27 C28 117.0(5) . . ?
C32 C27 C10 122.0(5) . . ?
C28 C27 C10 120.9(5) . . ?
F6 C28 C27 120.5(5) . . ?
F6 C28 C29 118.4(5) . . ?
C27 C28 C29 121.1(5) . . ?
F7 C29 C30 119.8(5) . . ?
F7 C29 C28 120.1(5) . . ?
C30 C29 C28 120.0(5) . . ?
F8 C30 C29 119.8(5) . . ?
F8 C30 C31 120.0(6) . . ?
C29 C30 C31 120.2(5) . . ?
F9 C31 C30 119.6(5) . . ?
F9 C31 C32 121.4(6) . . ?
C30 C31 C32 118.9(5) . . ?
F10 C32 C27 119.4(5) . . ?
F10 C32 C31 117.9(5) . . ?
C27 C32 C31 122.7(5) . . ?
C34 C33 C38 115.5(5) . . ?
C34 C33 C15 121.9(5) . . ?
C38 C33 C15 122.5(5) . . ?
F11 C34 C33 119.7(5) . . ?
F11 C34 C35 117.6(5) . . ?
C33 C34 C35 122.8(5) . . ?
F12 C35 C36 120.3(5) . . ?
F12 C35 C34 120.0(5) . . ?
C36 C35 C34 119.6(5) . . ?
F13 C36 C37 120.2(5) . . ?
F13 C36 C35 120.1(5) . . ?
C37 C36 C35 119.6(5) . . ?
F14 C37 C36 119.9(5) . . ?
F14 C37 C38 120.2(5) . . ?
C36 C37 C38 119.9(5) . . ?
F15 C38 C37 118.4(5) . . ?
F15 C38 C33 119.0(4) . . ?
C37 C38 C33 122.6(5) . . ?
C40 C39 C44 116.0(5) . . ?
C40 C39 C20 123.6(5) . . ?
C44 C39 C20 120.3(5) . . ?
F16 C40 C39 119.2(5) . . ?
F16 C40 C41 118.3(5) . . ?
C39 C40 C41 122.5(6) . . ?
F17 C41 C42 121.0(6) . . ?
F17 C41 C40 120.4(6) . . ?
C42 C41 C40 118.6(6) . . ?
F18 C42 C43 119.7(6) . . ?
F18 C42 C41 119.3(6) . . ?
C43 C42 C41 121.0(6) . . ?
F19 C43 C42 120.8(5) . . ?
F19 C43 C44 120.4(6) . . ?
C42 C43 C44 118.7(6) . . ?
F20 C44 C43 117.7(5) . . ?
F20 C44 C39 119.2(5) . . ?
C43 C44 C39 123.1(5) . . ?
N5 C45 C46 121.2(5) . . ?
N5 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 120.7(5) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
N6 C47 C48 121.1(5) . . ?
N6 C47 C46 122.9(5) . . ?
C48 C47 C46 116.1(5) . . ?
C49 C48 C47 120.5(5) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
N5 C49 C48 121.2(5) . . ?
N5 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
N6 C50 H50A 109.5 . . ?
N6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 H51A 109.5 . . ?
N6 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N6 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N7 C52 C53 120.9(5) . . ?
N7 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C52 C53 C54 120.6(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
N8 C54 C53 122.0(5) . . ?
N8 C54 C55 121.8(5) . . ?
C53 C54 C55 116.2(5) . . ?
C56 C55 C54 120.0(5) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
N7 C56 C55 121.9(5) . . ?
N7 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
N8 C57 H57A 109.5 . . ?
N8 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N8 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N8 C58 H58A 109.5 . . ?
N8 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N8 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl2 C59 Cl1 113.4(7) . . ?
Cl2 C59 H59A 108.9 . . ?
Cl1 C59 H59A 108.9 . . ?
Cl2 C59 H59B 108.9 . . ?
Cl1 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
Cl2A C59A Cl1A 103.5(19) . . ?
Cl2A C59A H59C 111.1 . . ?
Cl1A C59A H59C 111.1 . . ?
Cl2A C59A H59D 111.1 . . ?
Cl1A C59A H59D 111.1 . . ?
H59C C59A H59D 109.0 . . ?
C65 C60 C61 118.3(11) . . ?
C65 C60 C66 122.4(12) . . ?
C61 C60 C66 119.1(12) . . ?
C62 C61 C60 118.6(11) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C63 C62 C61 125.8(12) . . ?
C63 C62 H62 117.1 . . ?
C61 C62 H62 117.1 . . ?
C62 C63 C64 114.8(11) . . ?
C62 C63 H63 122.6 . . ?
C64 C63 H63 122.6 . . ?
C60 C65 C64 120.8(11) . . ?
C60 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C63 C64 C65 121.6(11) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C67 C68 117.6(9) . . ?
C72 C67 C73 124.6(10) . . ?
C68 C67 C73 117.7(10) . . ?
C69 C68 C67 121.8(9) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C70 C69 C68 118.2(9) . . ?
C70 C69 H69 120.9 . . ?
C68 C69 H69 120.9 . . ?
C69 C70 C71 119.8(10) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 122.0(10) . . ?
C72 C71 H71 119.0 . . ?
C70 C71 H71 119.0 . . ?
C71 C72 C67 120.5(10) . . ?
C71 C72 H72 119.7 . . ?
C67 C72 H72 119.7 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C68A C67A C72A 119(2) . . ?
C68A C67A C73A 119(2) . . ?
C72A C67A C73A 122(2) . . ?
C69A C68A C67A 126(2) . . ?
C69A C68A H68A 117.1 . . ?
C67A C68A H68A 117.1 . . ?
C68A C69A C70A 113(2) . . ?
C68A C69A H69A 123.5 . . ?
C70A C69A H69A 123.5 . . ?
C71A C70A C69A 124(2) . . ?
C71A C70A H70A 118.0 . . ?
C69A C70A H70A 118.0 . . ?
C70A C71A C72A 120(2) . . ?
C70A C71A H71A 120.2 . . ?
C72A C71A H71A 120.2 . . ?
C67A C72A C71A 119(2) . . ?
C67A C72A H72A 120.5 . . ?
C71A C72A H72A 120.5 . . ?
C67A C73A H73D 109.5 . . ?
C67A C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
C67A C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C79 C74 C75 115.6(16) . . ?
C79 C74 C80 124(2) . . ?
C75 C74 C80 121(2) . . ?
C76 C75 C74 116.8(16) . . ?
C76 C75 H75 121.6 . . ?
C74 C75 H75 121.6 . . ?
C77 C76 C75 125.4(18) . . ?
C77 C76 H76 117.3 . . ?
C75 C76 H76 117.3 . . ?
C76 C77 C78 117.8(19) . . ?
C76 C77 H77 121.1 . . ?
C78 C77 H77 121.1 . . ?
C79 C78 C77 118.3(18) . . ?
C79 C78 H78 120.9 . . ?
C77 C78 H78 120.9 . . ?
C74 C79 C78 126.1(17) . . ?
C74 C79 H79 117.0 . . ?
C78 C79 H79 117.0 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
F24 B1 F22 112.0(6) . . ?
F24 B1 F21 114.4(6) . . ?
F22 B1 F21 104.7(5) . . ?
F24 B1 F23 109.0(5) . . ?
F22 B1 F23 110.0(6) . . ?
F21 B1 F23 106.6(5) . . ?

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 O1 N5 C45 93.5(4) . . . . ?
Fe1 O1 N5 C49 -89.6(4) . . . . ?
Fe1 O2 N7 C56 89.3(4) . . . . ?
Fe1 O2 N7 C52 -95.0(5) . . . . ?
C4 N1 C1 C20 179.1(5) . . . . ?
Fe1 N1 C1 C20 4.0(7) . . . . ?
C4 N1 C1 C2 -0.2(5) . . . . ?
Fe1 N1 C1 C2 -175.3(3) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
C20 C1 C2 C3 -179.5(5) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 N1 C4 C5 -178.6(5) . . . . ?
Fe1 N1 C4 C5 -3.7(7) . . . . ?
C1 N1 C4 C3 0.5(5) . . . . ?
Fe1 N1 C4 C3 175.4(3) . . . . ?
C2 C3 C4 N1 -0.6(6) . . . . ?
C2 C3 C4 C5 178.5(5) . . . . ?
N1 C4 C5 C6 1.7(8) . . . . ?
C3 C4 C5 C6 -177.3(5) . . . . ?
N1 C4 C5 C21 177.1(4) . . . . ?
C3 C4 C5 C21 -1.9(7) . . . . ?
C4 C5 C6 N2 0.4(8) . . . . ?
C21 C5 C6 N2 -175.0(4) . . . . ?
C4 C5 C6 C7 178.8(5) . . . . ?
C21 C5 C6 C7 3.4(7) . . . . ?
C9 N2 C6 C5 176.0(5) . . . . ?
Fe1 N2 C6 C5 -0.5(7) . . . . ?
C9 N2 C6 C7 -2.6(5) . . . . ?
Fe1 N2 C6 C7 -179.0(3) . . . . ?
C5 C6 C7 C8 -176.8(5) . . . . ?
N2 C6 C7 C8 1.8(6) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C6 N2 C9 C10 -178.5(5) . . . . ?
Fe1 N2 C9 C10 -1.9(7) . . . . ?
C6 N2 C9 C8 2.4(5) . . . . ?
Fe1 N2 C9 C8 178.9(3) . . . . ?
C7 C8 C9 N2 -1.3(6) . . . . ?
C7 C8 C9 C10 179.5(5) . . . . ?
N2 C9 C10 C11 -0.5(8) . . . . ?
C8 C9 C10 C11 178.5(5) . . . . ?
N2 C9 C10 C27 178.6(4) . . . . ?
C8 C9 C10 C27 -2.3(7) . . . . ?
C14 N3 C11 C10 -179.1(5) . . . . ?
Fe1 N3 C11 C10 1.1(7) . . . . ?
C14 N3 C11 C12 -0.7(5) . . . . ?
Fe1 N3 C11 C12 179.5(3) . . . . ?
C9 C10 C11 N3 1.0(8) . . . . ?
C27 C10 C11 N3 -178.2(4) . . . . ?
C9 C10 C11 C12 -177.2(5) . . . . ?
C27 C10 C11 C12 3.6(7) . . . . ?
N3 C11 C12 C13 0.5(6) . . . . ?
C10 C11 C12 C13 178.9(5) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C11 N3 C14 C15 -179.4(5) . . . . ?
Fe1 N3 C14 C15 0.4(7) . . . . ?
C11 N3 C14 C13 0.7(5) . . . . ?
Fe1 N3 C14 C13 -179.5(3) . . . . ?
C12 C13 C14 N3 -0.4(6) . . . . ?
C12 C13 C14 C15 179.7(5) . . . . ?
N3 C14 C15 C16 0.3(8) . . . . ?
C13 C14 C15 C16 -179.8(5) . . . . ?
N3 C14 C15 C33 -179.1(5) . . . . ?
C13 C14 C15 C33 0.8(7) . . . . ?
C19 N4 C16 C15 178.4(5) . . . . ?
Fe1 N4 C16 C15 -3.2(7) . . . . ?
C19 N4 C16 C17 0.7(5) . . . . ?
Fe1 N4 C16 C17 179.1(3) . . . . ?
C14 C15 C16 N4 1.1(8) . . . . ?
C33 C15 C16 N4 -179.5(5) . . . . ?
C14 C15 C16 C17 178.5(5) . . . . ?
C33 C15 C16 C17 -2.1(7) . . . . ?
N4 C16 C17 C18 -0.3(6) . . . . ?
C15 C16 C17 C18 -178.0(5) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C16 N4 C19 C20 -178.2(5) . . . . ?
Fe1 N4 C19 C20 3.3(7) . . . . ?
C16 N4 C19 C18 -0.9(5) . . . . ?
Fe1 N4 C19 C18 -179.4(3) . . . . ?
C17 C18 C19 N4 0.7(6) . . . . ?
C17 C18 C19 C20 178.2(5) . . . . ?
N4 C19 C20 C1 -4.4(8) . . . . ?
C18 C19 C20 C1 178.6(5) . . . . ?
N4 C19 C20 C39 171.5(5) . . . . ?
C18 C19 C20 C39 -5.5(7) . . . . ?
N1 C1 C20 C19 0.4(8) . . . . ?
C2 C1 C20 C19 179.6(5) . . . . ?
N1 C1 C20 C39 -175.5(5) . . . . ?
C2 C1 C20 C39 3.7(7) . . . . ?
C6 C5 C21 C22 -105.2(6) . . . . ?
C4 C5 C21 C22 79.1(6) . . . . ?
C6 C5 C21 C26 75.0(6) . . . . ?
C4 C5 C21 C26 -100.7(6) . . . . ?
C26 C21 C22 F1 -179.3(5) . . . . ?
C5 C21 C22 F1 0.9(8) . . . . ?
C26 C21 C22 C23 0.2(8) . . . . ?
C5 C21 C22 C23 -179.6(5) . . . . ?
F1 C22 C23 F2 0.1(8) . . . . ?
C21 C22 C23 F2 -179.4(5) . . . . ?
F1 C22 C23 C24 178.9(5) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
F2 C23 C24 F3 -0.8(8) . . . . ?
C22 C23 C24 F3 -179.6(5) . . . . ?
F2 C23 C24 C25 179.4(5) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
F3 C24 C25 F4 1.0(10) . . . . ?
C23 C24 C25 F4 -179.3(6) . . . . ?
F3 C24 C25 C26 -180.0(6) . . . . ?
C23 C24 C25 C26 -0.2(10) . . . . ?
F4 C25 C26 F5 -1.2(9) . . . . ?
C24 C25 C26 F5 179.8(6) . . . . ?
F4 C25 C26 C21 178.8(6) . . . . ?
C24 C25 C26 C21 -0.2(10) . . . . ?
C22 C21 C26 F5 -179.8(5) . . . . ?
C5 C21 C26 F5 0.1(8) . . . . ?
C22 C21 C26 C25 0.2(9) . . . . ?
C5 C21 C26 C25 -179.9(6) . . . . ?
C9 C10 C27 C32 -100.7(6) . . . . ?
C11 C10 C27 C32 78.5(6) . . . . ?
C9 C10 C27 C28 76.0(6) . . . . ?
C11 C10 C27 C28 -104.8(6) . . . . ?
C32 C27 C28 F6 179.7(5) . . . . ?
C10 C27 C28 F6 2.9(7) . . . . ?
C32 C27 C28 C29 -0.9(8) . . . . ?
C10 C27 C28 C29 -177.7(5) . . . . ?
F6 C28 C29 F7 1.9(8) . . . . ?
C27 C28 C29 F7 -177.5(5) . . . . ?
F6 C28 C29 C30 -179.0(5) . . . . ?
C27 C28 C29 C30 1.6(8) . . . . ?
F7 C29 C30 F8 0.0(9) . . . . ?
C28 C29 C30 F8 -179.1(5) . . . . ?
F7 C29 C30 C31 177.5(5) . . . . ?
C28 C29 C30 C31 -1.6(9) . . . . ?
F8 C30 C31 F9 -1.1(9) . . . . ?
C29 C30 C31 F9 -178.7(5) . . . . ?
F8 C30 C31 C32 178.5(5) . . . . ?
C29 C30 C31 C32 1.0(9) . . . . ?
C28 C27 C32 F10 -179.6(5) . . . . ?
C10 C27 C32 F10 -2.8(8) . . . . ?
C28 C27 C32 C31 0.3(8) . . . . ?
C10 C27 C32 C31 177.1(5) . . . . ?
F9 C31 C32 F10 -0.8(9) . . . . ?
C30 C31 C32 F10 179.6(5) . . . . ?
F9 C31 C32 C27 179.3(5) . . . . ?
C30 C31 C32 C27 -0.3(9) . . . . ?
C16 C15 C33 C34 -76.3(7) . . . . ?
C14 C15 C33 C34 103.2(6) . . . . ?
C16 C15 C33 C38 100.7(6) . . . . ?
C14 C15 C33 C38 -79.9(6) . . . . ?
C38 C33 C34 F11 -178.7(5) . . . . ?
C15 C33 C34 F11 -1.5(8) . . . . ?
C38 C33 C34 C35 0.4(8) . . . . ?
C15 C33 C34 C35 177.5(5) . . . . ?
F11 C34 C35 F12 0.0(8) . . . . ?
C33 C34 C35 F12 -179.1(5) . . . . ?
F11 C34 C35 C36 179.7(5) . . . . ?
C33 C34 C35 C36 0.7(9) . . . . ?
F12 C35 C36 F13 1.7(8) . . . . ?
C34 C35 C36 F13 -178.1(5) . . . . ?
F12 C35 C36 C37 178.1(5) . . . . ?
C34 C35 C36 C37 -1.7(9) . . . . ?
F13 C36 C37 F14 -1.4(8) . . . . ?
C35 C36 C37 F14 -177.8(5) . . . . ?
F13 C36 C37 C38 178.0(5) . . . . ?
C35 C36 C37 C38 1.6(8) . . . . ?
F14 C37 C38 F15 0.6(8) . . . . ?
C36 C37 C38 F15 -178.9(5) . . . . ?
F14 C37 C38 C33 178.9(5) . . . . ?
C36 C37 C38 C33 -0.6(8) . . . . ?
C34 C33 C38 F15 177.9(5) . . . . ?
C15 C33 C38 F15 0.8(8) . . . . ?
C34 C33 C38 C37 -0.4(8) . . . . ?
C15 C33 C38 C37 -177.5(5) . . . . ?
C19 C20 C39 C40 95.6(6) . . . . ?
C1 C20 C39 C40 -88.2(6) . . . . ?
C19 C20 C39 C44 -83.3(6) . . . . ?
C1 C20 C39 C44 93.0(6) . . . . ?
C44 C39 C40 F16 -178.7(5) . . . . ?
C20 C39 C40 F16 2.4(8) . . . . ?
C44 C39 C40 C41 2.5(8) . . . . ?
C20 C39 C40 C41 -176.4(5) . . . . ?
F16 C40 C41 F17 0.6(9) . . . . ?
C39 C40 C41 F17 179.5(5) . . . . ?
F16 C40 C41 C42 178.2(5) . . . . ?
C39 C40 C41 C42 -2.9(9) . . . . ?
F17 C41 C42 F18 -1.3(9) . . . . ?
C40 C41 C42 F18 -178.9(5) . . . . ?
F17 C41 C42 C43 179.0(6) . . . . ?
C40 C41 C42 C43 1.4(9) . . . . ?
F18 C42 C43 F19 1.5(9) . . . . ?
C41 C42 C43 F19 -178.8(6) . . . . ?
F18 C42 C43 C44 -179.3(5) . . . . ?
C41 C42 C43 C44 0.4(9) . . . . ?
F19 C43 C44 F20 -2.6(8) . . . . ?
C42 C43 C44 F20 178.2(5) . . . . ?
F19 C43 C44 C39 178.3(5) . . . . ?
C42 C43 C44 C39 -0.8(9) . . . . ?
C40 C39 C44 F20 -179.6(5) . . . . ?
C20 C39 C44 F20 -0.7(7) . . . . ?
C40 C39 C44 C43 -0.6(8) . . . . ?
C20 C39 C44 C43 178.3(5) . . . . ?
C49 N5 C45 C46 -1.6(7) . . . . ?
O1 N5 C45 C46 175.3(4) . . . . ?
N5 C45 C46 C47 0.4(8) . . . . ?
C51 N6 C47 C48 -4.7(8) . . . . ?
C50 N6 C47 C48 177.9(5) . . . . ?
C51 N6 C47 C46 174.2(5) . . . . ?
C50 N6 C47 C46 -3.3(8) . . . . ?
C45 C46 C47 N6 -178.1(5) . . . . ?
C45 C46 C47 C48 0.8(7) . . . . ?
N6 C47 C48 C49 178.0(5) . . . . ?
C46 C47 C48 C49 -0.9(8) . . . . ?
C45 N5 C49 C48 1.5(7) . . . . ?
O1 N5 C49 C48 -175.4(4) . . . . ?
C47 C48 C49 N5 -0.2(8) . . . . ?
C56 N7 C52 C53 0.7(8) . . . . ?
O2 N7 C52 C53 -174.9(5) . . . . ?
N7 C52 C53 C54 1.5(8) . . . . ?
C57 N8 C54 C53 5.7(8) . . . . ?
C58 N8 C54 C53 -173.8(5) . . . . ?
C57 N8 C54 C55 -174.4(5) . . . . ?
C58 N8 C54 C55 6.0(8) . . . . ?
C52 C53 C54 N8 176.5(5) . . . . ?
C52 C53 C54 C55 -3.4(8) . . . . ?
N8 C54 C55 C56 -176.6(5) . . . . ?
C53 C54 C55 C56 3.2(7) . . . . ?
C52 N7 C56 C55 -0.9(7) . . . . ?
O2 N7 C56 C55 174.7(4) . . . . ?
C54 C55 C56 N7 -1.1(8) . . . . ?
C65 C60 C61 C62 0.1(17) . . . . ?
C66 C60 C61 C62 175.7(10) . . . . ?
C60 C61 C62 C63 -2.4(19) . . . . ?
C61 C62 C63 C64 4.0(17) . . . . ?
C61 C60 C65 C64 0.1(17) . . . . ?
C66 C60 C65 C64 -175.3(10) . . . . ?
C62 C63 C64 C65 -3.6(16) . . . . ?
C60 C65 C64 C63 1.7(18) . . . . ?
C72 C67 C68 C69 -0.6(11) . . . . ?
C73 C67 C68 C69 176.6(9) . . . . ?
C67 C68 C69 C70 1.3(12) . . . . ?
C68 C69 C70 C71 -0.8(14) . . . . ?
C69 C70 C71 C72 -0.3(14) . . . . ?
C70 C71 C72 C67 0.9(14) . . . . ?
C68 C67 C72 C71 -0.5(13) . . . . ?
C73 C67 C72 C71 -177.5(10) . . . . ?
C72A C67A C68A C69A -1(2) . . . . ?
C73A C67A C68A C69A 179(3) . . . . ?
C67A C68A C69A C70A -1(2) . . . . ?
C68A C69A C70A C71A 4(5) . . . . ?
C69A C70A C71A C72A -3(6) . . . . ?
C68A C67A C72A C71A 2(5) . . . . ?
C73A C67A C72A C71A -178(3) . . . . ?
C70A C71A C72A C67A 0(6) . . . . ?
C79 C74 C75 C76 0.4(17) . . . . ?
C80 C74 C75 C76 178.1(15) . . . . ?
C74 C75 C76 C77 2.1(19) . . . . ?
C75 C76 C77 C78 -3(3) . . . . ?
C76 C77 C78 C79 2(3) . . . . ?
C75 C74 C79 C78 -1(3) . . . . ?
C80 C74 C79 C78 -179(2) . . . . ?
C77 C78 C79 C74 0(3) . . . . ?

_refine_diff_density_max         0.903
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.080


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
