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

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

data_cutppbr8
_database_code_depnum_ccdc_archive 'CCDC 1864072'
_audit_update_record             
;
2018-12-07 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H20 Br8 Cu N4, (C H2 Cl2)2'
_chemical_formula_sum            'C46 H24 Br8 Cl4 Cu N4'
_chemical_formula_weight         1477.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   20.6006(8)
_cell_length_b                   20.6006(8)
_cell_length_c                   10.1020(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4287.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    116
_cell_measurement_reflns_used    1486
_cell_measurement_theta_min      4.2770
_cell_measurement_theta_max      62.2560


_exptl_crystal_description       block
_exptl_crystal_colour            green

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_F_000             2820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    12.099
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.82694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.804
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      116
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3190
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         6.503
_diffrn_reflns_theta_max         62.896
_diffrn_reflns_theta_full        63.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             1674
_reflns_number_gt                1458
_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       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL 5.1, XP, Bruker-AXS 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0820P)²+34.2435P] 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         1674
_refine_ls_number_parameters     154
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
C1C C 0.5000 0.2500 0.432(4) 0.20(2) Uani 0.25(3) 2 d DS TU P A 1
H1C1 H 0.5467 0.2465 0.4213 0.245 Uiso 0.126(13) 1 calc R U P A 1
H1C2 H 0.4916 0.2875 0.4873 0.245 Uiso 0.126(13) 1 calc R U P A 1
Cl1 Cl 0.4655(18) 0.2638(9) 0.2767(17) 0.071(5) Uani 0.25(3) 1 d D U P A 1
C1C' C 0.5000 0.2500 0.346(2) 0.20(2) Uani 0.75(3) 2 d DS TU P A 2
H1C3 H 0.4877 0.2139 0.4022 0.245 Uiso 0.374(13) 1 calc R U P A 2
H1C4 H 0.5123 0.2861 0.4022 0.245 Uiso 0.374(13) 1 calc R U P A 2
Cl1' Cl 0.4347(5) 0.2723(2) 0.2464(8) 0.059(2) Uani 0.75(3) 1 d D U P A 2
C1 C 0.3627(3) 0.2715(3) -0.0604(6) 0.0155(14) Uani 1 1 d . . . . .
C2 C 0.3279(3) 0.3231(3) 0.0070(6) 0.0143(13) Uani 1 1 d . . . . .
C3 C 0.3580(3) 0.3800(3) -0.0211(6) 0.0156(14) Uani 1 1 d . . . . .
C4 C 0.4139(3) 0.3646(3) -0.1008(6) 0.0134(13) Uani 1 1 d . . . . .
C5 C 0.4587(3) 0.4079(3) -0.1615(6) 0.0125(13) Uani 1 1 d . . . . .
C6 C 0.4359(3) 0.4741(3) -0.1925(6) 0.0138(13) Uani 1 1 d . . . . .
C7 C 0.4703(4) 0.5294(3) -0.1499(7) 0.0208(15) Uani 1 1 d . . . . .
H7 H 0.5091 0.5247 -0.1036 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4464(4) 0.5908(3) -0.1769(7) 0.0232(16) Uani 1 1 d . . . . .
H8 H 0.4686 0.6271 -0.1462 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3899(4) 0.5986(4) -0.2492(7) 0.0275(17) Uani 1 1 d . . . . .
H9 H 0.3749 0.6400 -0.2696 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3557(4) 0.5439(3) -0.2914(6) 0.0222(16) Uani 1 1 d . . . . .
H10 H 0.3173 0.5486 -0.3389 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3791(3) 0.4833(4) -0.2624(6) 0.0209(15) Uani 1 1 d . . . . .
H11 H 0.3558 0.4472 -0.2907 0.025 Uiso 1 1 calc R U . . .
N1 N 0.4178(3) 0.2985(3) -0.1150(5) 0.0129(11) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.2500 -0.1250 0.0122(4) Uani 1 4 d S T P . .
Br2 Br 0.33604(3) 0.45959(3) 0.05507(7) 0.0202(3) Uani 1 1 d . . . . .
Br1 Br 0.26334(4) 0.31428(4) 0.13533(7) 0.0274(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1C Cl1 0.87(5) 12_656 ?
C1C Cl1 1.74(2) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
Cl1 C1C 0.87(5) 11_666 ?
Cl1 Cl1 1.53(8) 2_655 ?
Cl1 Cl1 2.26(5) 12_656 ?
Cl1 Cl1 2.26(5) 11_666 ?
C1C' Cl1' 1.741(15) . ?
C1C' Cl1' 1.741(15) 2_655 ?
C1C' Cl1' 2.13(2) 12_656 ?
C1C' H1C3 0.9700 . ?
C1C' H1C4 0.9700 . ?
Cl1' C1C' 2.13(2) 11_666 ?
C1 N1 1.379(8) . ?
C1 C5 1.392(9) 12_655 ?
C1 C2 1.452(9) . ?
C2 C3 1.355(10) . ?
C2 Br1 1.867(6) . ?
C3 C4 1.440(9) . ?
C3 Br2 1.868(6) . ?
C4 N1 1.372(8) . ?
C4 C5 1.422(9) . ?
C5 C1 1.392(9) 11_665 ?
C5 C6 1.475(9) . ?
C6 C11 1.380(9) . ?
C6 C7 1.411(9) . ?
C7 C8 1.384(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
N1 Cu1 1.968(5) . ?
Cu1 N1 1.968(5) 12_655 ?
Cu1 N1 1.968(5) 11_665 ?
Cu1 N1 1.968(5) 2_655 ?

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
Cl1 C1C Cl1 115(2) 12_656 . ?
Cl1 C1C H1C1 108.4 12_656 . ?
Cl1 C1C H1C1 108.4 . . ?
Cl1 C1C H1C2 108.4 12_656 . ?
Cl1 C1C H1C2 108.4 . . ?
H1C1 C1C H1C2 107.5 . . ?
C1C Cl1 Cl1 29(2) 11_666 2_655 ?
C1C Cl1 C1C 35(3) 11_666 . ?
Cl1 Cl1 C1C 64.0(15) 2_655 . ?
C1C Cl1 Cl1 44(2) 11_666 12_656 ?
Cl1 Cl1 Cl1 70.2(8) 2_655 12_656 ?
C1C Cl1 Cl1 20.4(9) . 12_656 ?
C1C Cl1 Cl1 44(2) 11_666 11_666 ?
Cl1 Cl1 Cl1 70.2(8) 2_655 11_666 ?
C1C Cl1 Cl1 20.4(9) . 11_666 ?
Cl1 Cl1 Cl1 39.6(16) 12_656 11_666 ?
Cl1' C1C' Cl1' 109.5(13) . 2_655 ?
Cl1' C1C' Cl1' 115.5(3) . 12_656 ?
Cl1' C1C' Cl1' 115.5(3) 2_655 12_656 ?
Cl1' C1C' H1C3 109.8 . . ?
Cl1' C1C' H1C3 109.8 2_655 . ?
Cl1' C1C' H1C3 12.4 12_656 . ?
Cl1' C1C' H1C4 109.8 . . ?
Cl1' C1C' H1C4 109.8 2_655 . ?
Cl1' C1C' H1C4 95.9 12_656 . ?
H1C3 C1C' H1C4 108.2 . . ?
C1C' Cl1' C1C' 13.0(11) . 11_666 ?
N1 C1 C5 123.0(6) . 12_655 ?
N1 C1 C2 107.4(6) . . ?
C5 C1 C2 128.7(6) 12_655 . ?
C3 C2 C1 108.0(6) . . ?
C3 C2 Br1 123.8(5) . . ?
C1 C2 Br1 127.3(5) . . ?
C2 C3 C4 107.0(6) . . ?
C2 C3 Br2 124.2(5) . . ?
C4 C3 Br2 128.2(5) . . ?
N1 C4 C5 122.6(6) . . ?
N1 C4 C3 108.9(6) . . ?
C5 C4 C3 128.4(6) . . ?
C1 C5 C4 120.0(6) 11_665 . ?
C1 C5 C6 122.4(6) 11_665 . ?
C4 C5 C6 117.7(6) . . ?
C11 C6 C7 118.1(6) . . ?
C11 C6 C5 120.4(6) . . ?
C7 C6 C5 121.4(6) . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.7(7) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 119.5(7) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.5(7) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C6 122.3(7) . . ?
C10 C11 H11 118.9 . . ?
C6 C11 H11 118.9 . . ?
C4 N1 C1 108.0(5) . . ?
C4 N1 Cu1 124.0(4) . . ?
C1 N1 Cu1 121.6(4) . . ?
N1 Cu1 N1 174.1(3) 12_655 11_665 ?
N1 Cu1 N1 90.150(15) 12_655 2_655 ?
N1 Cu1 N1 90.150(15) 11_665 2_655 ?
N1 Cu1 N1 90.150(15) 12_655 . ?
N1 Cu1 N1 90.151(15) 11_665 . ?
N1 Cu1 N1 174.1(3) 2_655 . ?

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
Cl1 C1C Cl1 C1C -103.5(16) 12_656 . . 11_666 ?
Cl1 C1C Cl1 Cl1 -103.5(16) 12_656 . . 2_655 ?
Cl1 C1C Cl1 Cl1 153(3) 12_656 . . 11_666 ?
Cl1' C1C' Cl1' C1C' 180.002(7) 2_655 . . 11_666 ?
Cl1' C1C' Cl1' C1C' 47.5(6) 12_656 . . 11_666 ?
N1 C1 C2 C3 6.9(7) . . . . ?
C5 C1 C2 C3 -162.6(6) 12_655 . . . ?
N1 C1 C2 Br1 -162.2(5) . . . . ?
C5 C1 C2 Br1 28.3(10) 12_655 . . . ?
C1 C2 C3 C4 -2.8(7) . . . . ?
Br1 C2 C3 C4 166.8(4) . . . . ?
C1 C2 C3 Br2 -174.1(4) . . . . ?
Br1 C2 C3 Br2 -4.5(8) . . . . ?
C2 C3 C4 N1 -2.3(7) . . . . ?
Br2 C3 C4 N1 168.5(4) . . . . ?
C2 C3 C4 C5 175.9(6) . . . . ?
Br2 C3 C4 C5 -13.3(9) . . . . ?
N1 C4 C5 C1 -27.2(9) . . . 11_665 ?
C3 C4 C5 C1 154.8(6) . . . 11_665 ?
N1 C4 C5 C6 152.8(6) . . . . ?
C3 C4 C5 C6 -25.2(9) . . . . ?
C1 C5 C6 C11 128.7(7) 11_665 . . . ?
C4 C5 C6 C11 -51.3(8) . . . . ?
C1 C5 C6 C7 -52.6(8) 11_665 . . . ?
C4 C5 C6 C7 127.4(7) . . . . ?
C11 C6 C7 C8 0.9(10) . . . . ?
C5 C6 C7 C8 -177.9(6) . . . . ?
C6 C7 C8 C9 -2.0(11) . . . . ?
C7 C8 C9 C10 2.1(11) . . . . ?
C8 C9 C10 C11 -1.0(11) . . . . ?
C9 C10 C11 C6 -0.2(10) . . . . ?
C7 C6 C11 C10 0.2(10) . . . . ?
C5 C6 C11 C10 179.0(6) . . . . ?
C5 C4 N1 C1 -171.6(5) . . . . ?
C3 C4 N1 C1 6.7(7) . . . . ?
C5 C4 N1 Cu1 36.1(8) . . . . ?
C3 C4 N1 Cu1 -145.5(4) . . . . ?
C5 C1 N1 C4 161.9(6) 12_655 . . . ?
C2 C1 N1 C4 -8.3(6) . . . . ?
C5 C1 N1 Cu1 -45.0(8) 12_655 . . . ?
C2 C1 N1 Cu1 144.8(4) . . . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.178

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_TPPFc8
_database_code_depnum_ccdc_archive 'CCDC 1864073'
_audit_update_record             
;
2018-12-07 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C124 H92 Fe8 N4, 5(C H2 Cl2), 2(H2 O)'

_chemical_formula_sum            'C129 H106 Cl10 Fe8 N4 O2'
_chemical_formula_weight         2545.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.1184(3)
_cell_length_b                   23.6167(6)
_cell_length_c                   15.6626(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.824(2)
_cell_angle_gamma                90
_cell_volume                     5585.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    4716
_cell_measurement_theta_min      3.9700
_cell_measurement_theta_max      64.8120

_exptl_crystal_description       plate
_exptl_crystal_colour            purple

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             2604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    10.719
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.26818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17700
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.743
_diffrn_reflns_theta_max         63.994
_diffrn_reflns_theta_full        64.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             12508
_reflns_number_gt                10254
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL 5.1, XP, Bruker-AXS 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1700P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.454(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12508
_refine_ls_number_parameters     1301
_refine_ls_number_restraints     2232
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.2405
_refine_ls_wR_factor_gt          0.2215
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.003

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
C4 C 0.7866(7) 0.4962(6) 0.7651(8) 0.034(2) Uani 1 1 d . U . . .
C6 C 0.9274(7) 0.5398(6) 0.8191(8) 0.031(2) Uani 1 1 d . U . . .
C7 C 0.9415(7) 0.5817(6) 0.8875(7) 0.034(2) Uani 1 1 d D U . . .
C8 C 1.0106(8) 0.6146(6) 0.8617(9) 0.039(3) Uani 1 1 d . U . . .
C9 C 1.0291(7) 0.5950(6) 0.7759(8) 0.033(2) Uani 1 1 d . U . . .
C11 C 1.0695(7) 0.5913(5) 0.6257(8) 0.031(2) Uani 1 1 d . U . . .
C12 C 1.1380(7) 0.5561(5) 0.5854(8) 0.030(2) Uani 1 1 d . U . . .
C13 C 1.1085(7) 0.5489(5) 0.5056(8) 0.031(2) Uani 1 1 d . U . . .
C14 C 1.0165(7) 0.5714(6) 0.4999(8) 0.033(2) Uani 1 1 d . U . . .
C16 C 0.8591(7) 0.5874(5) 0.4676(8) 0.033(2) Uani 1 1 d . U . . .
C17 C 0.8206(7) 0.6417(5) 0.4342(8) 0.032(2) Uani 1 1 d . U . . .
C18 C 0.7367(7) 0.6435(6) 0.4733(8) 0.034(2) Uani 1 1 d . U . . .
C19 C 0.7360(7) 0.5952(6) 0.5316(8) 0.034(2) Uani 1 1 d . U . . .
C21 C 0.9070(5) 0.4354(3) 0.8378(5) 0.036(2) Uani 1 1 d G U . . .
C22 C 0.9016(5) 0.3890(4) 0.7832(4) 0.040(3) Uani 1 1 d G U . . .
H22 H 0.8695 0.3916 0.7312 0.048 Uiso 1 1 calc R U . . .
C23 C 0.9443(6) 0.3388(3) 0.8064(6) 0.046(3) Uani 1 1 d G U . . .
H23 H 0.9407 0.3077 0.7698 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9923(6) 0.3349(3) 0.8841(6) 0.054(3) Uani 1 1 d G U . . .
H24 H 1.0208 0.3013 0.8996 0.065 Uiso 1 1 calc R U . . .
C25 C 0.9977(6) 0.3813(4) 0.9387(5) 0.050(3) Uani 1 1 d G U . . .
H25 H 1.0298 0.3788 0.9908 0.060 Uiso 1 1 calc R U . . .
C26 C 0.9551(6) 0.4316(3) 0.9156(5) 0.048(3) Uani 1 1 d G U . . .
H26 H 0.9587 0.4626 0.9521 0.058 Uiso 1 1 calc R U . . .
C10 C 1.0739(7) 0.6198(5) 0.7120(8) 0.032(2) Uani 1 1 d . U . . .
C27 C 1.1117(5) 0.6770(3) 0.7082(6) 0.032(2) Uani 1 1 d G U . . .
C28 C 1.0614(4) 0.7226(3) 0.7342(6) 0.041(3) Uani 1 1 d G U . . .
H28 H 1.0075 0.7163 0.7586 0.049 Uiso 1 1 calc R U . . .
C29 C 1.0919(6) 0.7775(3) 0.7237(8) 0.063(4) Uani 1 1 d G U . . .
H29 H 1.0583 0.8080 0.7411 0.076 Uiso 1 1 calc R U . . .
C30 C 1.1726(7) 0.7869(3) 0.6873(9) 0.075(6) Uani 1 1 d G U . . .
H30 H 1.1930 0.8237 0.6803 0.090 Uiso 1 1 calc R U . . .
C31 C 1.2229(5) 0.7413(4) 0.6613(7) 0.058(4) Uani 1 1 d G U . . .
H31 H 1.2769 0.7476 0.6369 0.070 Uiso 1 1 calc R U . . .
C32 C 1.1924(5) 0.6863(3) 0.6718(6) 0.044(3) Uani 1 1 d G U . . .
H32 H 1.2260 0.6558 0.6544 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9438(7) 0.5604(5) 0.4467(8) 0.033(2) Uani 1 1 d . U . . .
C33 C 0.9384(6) 0.5146(3) 0.3806(5) 0.038(2) Uani 1 1 d G U . . .
C34 C 0.9741(6) 0.4618(4) 0.4014(5) 0.040(3) Uani 1 1 d G U . . .
H34 H 0.9987 0.4552 0.4561 0.048 Uiso 1 1 calc R U . . .
C35 C 0.9731(8) 0.4190(3) 0.3405(6) 0.062(4) Uani 1 1 d G U . . .
H35 H 0.9970 0.3837 0.3545 0.075 Uiso 1 1 calc R U . . .
C36 C 0.9364(9) 0.4289(4) 0.2588(6) 0.074(5) Uani 1 1 d G U . . .
H36 H 0.9357 0.4002 0.2180 0.088 Uiso 1 1 calc R U . . .
C37 C 0.9006(9) 0.4816(4) 0.2380(5) 0.079(6) Uani 1 1 d G U . . .
H37 H 0.8761 0.4883 0.1833 0.094 Uiso 1 1 calc R U . . .
C38 C 0.9016(7) 0.5245(3) 0.2989(6) 0.049(3) Uani 1 1 d G U . . .
H38 H 0.8777 0.5598 0.2849 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6849(7) 0.5845(6) 0.5993(8) 0.034(2) Uani 1 1 d . U . . .
C39 C 0.6127(4) 0.6215(3) 0.6312(6) 0.038(2) Uani 1 1 d G U . . .
C40 C 0.5294(5) 0.5991(3) 0.6445(6) 0.039(3) Uani 1 1 d G U . . .
H40 H 0.5183 0.5609 0.6345 0.047 Uiso 1 1 calc R U . . .
C41 C 0.4627(4) 0.6340(4) 0.6727(6) 0.045(3) Uani 1 1 d G U . . .
H41 H 0.4070 0.6190 0.6815 0.055 Uiso 1 1 calc R U . . .
C42 C 0.4793(5) 0.6911(3) 0.6876(6) 0.047(3) Uani 1 1 d G U . . .
H42 H 0.4347 0.7144 0.7065 0.056 Uiso 1 1 calc R U . . .
C43 C 0.5626(5) 0.7134(3) 0.6743(6) 0.046(3) Uani 1 1 d G U . . .
H43 H 0.5737 0.7516 0.6843 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6293(4) 0.6786(3) 0.6461(6) 0.044(3) Uani 1 1 d G U . . .
H44 H 0.6850 0.6935 0.6372 0.053 Uiso 1 1 calc R U . . .
N1 N 0.7752(6) 0.5480(5) 0.7173(6) 0.031(2) Uani 1 1 d D U . . .
C45 C 0.6024(5) 0.4590(4) 0.6054(5) 0.038(2) Uani 1 1 d G U . . .
C46 C 0.5371(5) 0.4167(4) 0.6165(5) 0.034(2) Uani 1 1 d G U . . .
H46 H 0.5313 0.3947 0.6651 0.041 Uiso 1 1 calc R U . . .
C47 C 0.4823(5) 0.4140(4) 0.5403(5) 0.040(3) Uani 1 1 d G U . . .
H47 H 0.4343 0.3899 0.5303 0.048 Uiso 1 1 calc R U . . .
C48 C 0.5137(5) 0.4546(4) 0.4822(4) 0.043(3) Uani 1 1 d G U . . .
H48 H 0.4898 0.4617 0.4274 0.052 Uiso 1 1 calc R U . . .
C49 C 0.5879(5) 0.4824(4) 0.5224(6) 0.040(2) Uani 1 1 d G U . . .
H49 H 0.6212 0.5109 0.4985 0.048 Uiso 1 1 calc R U . . .
Fe1 Fe 0.61171(11) 0.39821(9) 0.51586(13) 0.0361(5) Uani 1 1 d . U . . .
C50 C 0.7346(6) 0.3612(5) 0.5336(6) 0.055(3) Uani 1 1 d G U . . .
H50 H 0.7752 0.3678 0.5791 0.066 Uiso 1 1 calc R U . . .
C51 C 0.6678(7) 0.3189(4) 0.5301(6) 0.051(3) Uani 1 1 d G U . . .
H51 H 0.6569 0.2929 0.5729 0.061 Uiso 1 1 calc R U . . .
C52 C 0.6205(6) 0.3233(5) 0.4498(6) 0.048(3) Uani 1 1 d G U . . .
H52 H 0.5732 0.3007 0.4307 0.058 Uiso 1 1 calc R U . . .
C53 C 0.6581(6) 0.3683(5) 0.4036(5) 0.055(3) Uani 1 1 d G U . . .
H53 H 0.6398 0.3803 0.3490 0.066 Uiso 1 1 calc R U . . .
C54 C 0.7287(6) 0.3917(4) 0.4554(7) 0.059(3) Uani 1 1 d G U . . .
H54 H 0.7646 0.4218 0.4407 0.071 Uiso 1 1 calc R U . . .
N2 N 0.9810(6) 0.5461(5) 0.7552(6) 0.034(2) Uani 1 1 d D U . . .
C55 C 0.6998(6) 0.4034(3) 0.7885(5) 0.034(2) Uani 1 1 d G U . . .
C56 C 0.7261(5) 0.3972(3) 0.8763(5) 0.039(2) Uani 1 1 d G U . . .
H56 H 0.7538 0.4246 0.9108 0.046 Uiso 1 1 calc R U . . .
C57 C 0.7027(6) 0.3418(4) 0.9022(5) 0.042(3) Uani 1 1 d G U . . .
H57 H 0.7123 0.3265 0.9566 0.051 Uiso 1 1 calc R U . . .
C58 C 0.6619(6) 0.3137(3) 0.8303(6) 0.044(3) Uani 1 1 d G U . . .
H58 H 0.6401 0.2769 0.8294 0.052 Uiso 1 1 calc R U . . .
C59 C 0.6601(6) 0.3518(4) 0.7601(5) 0.040(2) Uani 1 1 d G U . . .
H59 H 0.6370 0.3443 0.7052 0.048 Uiso 1 1 calc R U . . .
Fe2 Fe 0.59458(11) 0.38772(9) 0.86119(13) 0.0338(4) Uani 1 1 d . U . . .
C60 C 0.5095(6) 0.4546(4) 0.8510(6) 0.044(3) Uani 1 1 d G U . . .
H60 H 0.5150 0.4852 0.8144 0.053 Uiso 1 1 calc R U . . .
C61 C 0.5468(6) 0.4503(4) 0.9358(6) 0.048(3) Uani 1 1 d G U . . .
H61 H 0.5810 0.4777 0.9644 0.057 Uiso 1 1 calc R U . . .
C62 C 0.5227(6) 0.3969(4) 0.9691(5) 0.046(3) Uani 1 1 d G U . . .
H62 H 0.5383 0.3832 1.0234 0.056 Uiso 1 1 calc R U . . .
C63 C 0.4705(6) 0.3681(3) 0.9050(6) 0.046(3) Uani 1 1 d G U . . .
H63 H 0.4459 0.3322 0.9099 0.055 Uiso 1 1 calc R U . . .
C64 C 0.4623(6) 0.4038(4) 0.8320(5) 0.042(3) Uani 1 1 d G U . . .
H64 H 0.4315 0.3953 0.7807 0.050 Uiso 1 1 calc R U . . .
N3 N 1.0018(6) 0.6017(5) 0.5748(7) 0.033(2) Uani 1 1 d D U . . .
C70 C 0.754(2) 0.6801(16) 0.8760(14) 0.086(7) Uani 0.48(2) 1 d DG U P A 1
H70 H 0.7881 0.6816 0.8281 0.103 Uiso 0.48(2) 1 calc R U P A 1
C71 C 0.764(2) 0.7154(11) 0.949(2) 0.090(7) Uani 0.48(2) 1 d DG U P A 1
H71 H 0.8059 0.7441 0.9577 0.108 Uiso 0.48(2) 1 calc R U P A 1
C72 C 0.699(2) 0.6992(14) 1.0072(17) 0.091(8) Uani 0.48(2) 1 d DG U P A 1
H72 H 0.6913 0.7155 1.0603 0.109 Uiso 0.48(2) 1 calc R U P A 1
C73 C 0.6494(12) 0.6539(17) 0.970(2) 0.091(8) Uani 0.48(2) 1 d DG U P A 1
H73 H 0.6027 0.6353 0.9941 0.110 Uiso 0.48(2) 1 calc R U P A 1
C74 C 0.6832(17) 0.6421(17) 0.8887(16) 0.090(8) Uani 0.48(2) 1 d DG U P A 1
H74 H 0.6625 0.6144 0.8506 0.108 Uiso 0.48(2) 1 calc R U P A 1
C65 C 0.8900(14) 0.5823(13) 0.9665(14) 0.052(5) Uani 0.48(2) 1 d DG U P A 1
C66 C 0.9054(12) 0.6170(13) 1.0398(17) 0.057(6) Uani 0.48(2) 1 d DG U P A 1
H66 H 0.9507 0.6434 1.0479 0.069 Uiso 0.48(2) 1 calc R U P A 1
C67 C 0.8395(17) 0.6045(14) 1.0984(9) 0.060(6) Uani 0.48(2) 1 d DG U P A 1
H67 H 0.8340 0.6211 1.1517 0.072 Uiso 0.48(2) 1 calc R U P A 1
C68 C 0.7833(16) 0.5620(12) 1.0614(17) 0.061(6) Uani 0.48(2) 1 d DG U P A 1
H68 H 0.7346 0.5459 1.0863 0.073 Uiso 0.48(2) 1 calc R U P A 1
C69 C 0.8145(19) 0.5483(9) 0.9799(18) 0.057(6) Uani 0.48(2) 1 d DG U P A 1
H69 H 0.7898 0.5217 0.9420 0.068 Uiso 0.48(2) 1 calc R U P A 1
Fe3 Fe 0.7823(8) 0.6322(8) 0.9853(6) 0.063(3) Uani 0.48(2) 1 d D U P A 1
C65' C 0.8871(11) 0.5826(9) 0.9625(11) 0.034(4) Uani 0.52(2) 1 d DG U P A 2
C66' C 0.8857(10) 0.6264(8) 1.0246(13) 0.036(4) Uani 0.52(2) 1 d DG U P A 2
H66' H 0.9167 0.6603 1.0232 0.043 Uiso 0.52(2) 1 calc R U P A 2
C67' C 0.8286(12) 0.6092(10) 1.0891(8) 0.037(5) Uani 0.52(2) 1 d DG U P A 2
H67' H 0.8157 0.6299 1.1374 0.045 Uiso 0.52(2) 1 calc R U P A 2
C68' C 0.7947(12) 0.5548(8) 1.0669(12) 0.041(5) Uani 0.52(2) 1 d DG U P A 2
H68' H 0.7557 0.5336 1.0981 0.049 Uiso 0.52(2) 1 calc R U P A 2
C69' C 0.8309(14) 0.5383(6) 0.9886(14) 0.035(4) Uani 0.52(2) 1 d DG U P A 2
H69' H 0.8197 0.5045 0.9596 0.042 Uiso 0.52(2) 1 calc R U P A 2
Fe3' Fe 0.7608(5) 0.6113(3) 0.9732(5) 0.0360(18) Uani 0.52(2) 1 d D U P A 2
C70' C 0.7135(12) 0.6452(9) 0.8590(9) 0.050(5) Uani 0.52(2) 1 d DG U P A 2
H70' H 0.7435 0.6478 0.8087 0.060 Uiso 0.52(2) 1 calc R U P A 2
C71' C 0.7131(13) 0.6865(6) 0.9248(13) 0.056(5) Uani 0.52(2) 1 d DG U P A 2
H71' H 0.7428 0.7210 0.9252 0.067 Uiso 0.52(2) 1 calc R U P A 2
C72' C 0.6593(12) 0.6659(8) 0.9899(11) 0.058(6) Uani 0.52(2) 1 d DG U P A 2
H72' H 0.6477 0.6846 1.0404 0.070 Uiso 0.52(2) 1 calc R U P A 2
C73' C 0.6266(9) 0.6119(9) 0.9643(12) 0.054(5) Uani 0.52(2) 1 d DG U P A 2
H73' H 0.5897 0.5889 0.9951 0.064 Uiso 0.52(2) 1 calc R U P A 2
C74' C 0.6601(11) 0.5990(9) 0.8834(11) 0.055(5) Uani 0.52(2) 1 d DG U P A 2
H74' H 0.6489 0.5662 0.8519 0.066 Uiso 0.52(2) 1 calc R U P A 2
N4 N 0.8105(6) 0.5608(5) 0.5213(7) 0.035(2) Uani 1 1 d D U . . .
C75 C 1.0643(5) 0.6608(4) 0.9045(6) 0.037(2) Uani 1 1 d G U . . .
C76 C 1.1565(5) 0.6654(4) 0.8927(6) 0.036(2) Uani 1 1 d G U . . .
H76 H 1.1911 0.6390 0.8655 0.043 Uiso 1 1 calc R U . . .
C77 C 1.1866(4) 0.7172(4) 0.9296(7) 0.047(3) Uani 1 1 d G U . . .
H77 H 1.2444 0.7308 0.9308 0.056 Uiso 1 1 calc R U . . .
C78 C 1.1130(6) 0.7448(4) 0.9642(7) 0.052(3) Uani 1 1 d G U . . .
H78 H 1.1141 0.7795 0.9922 0.063 Uiso 1 1 calc R U . . .
C79 C 1.0374(4) 0.7099(4) 0.9488(7) 0.044(3) Uani 1 1 d G U . . .
H79 H 0.9803 0.7178 0.9648 0.053 Uiso 1 1 calc R U . . .
Fe4 Fe 1.13364(14) 0.66672(11) 1.01985(14) 0.0479(6) Uani 1 1 d . U . . .
C80 C 1.1267(8) 0.5927(5) 1.0843(8) 0.068(4) Uani 1 1 d G U . . .
H80 H 1.0963 0.5604 1.0655 0.081 Uiso 1 1 calc R U . . .
C81 C 1.2159(8) 0.6062(6) 1.0686(8) 0.068(4) Uani 1 1 d G U . . .
H81 H 1.2543 0.5844 1.0377 0.082 Uiso 1 1 calc R U . . .
C82 C 1.2363(8) 0.6590(6) 1.1084(9) 0.077(4) Uani 1 1 d G U . . .
H82 H 1.2903 0.6778 1.1081 0.092 Uiso 1 1 calc R U . . .
C83 C 1.1596(10) 0.6781(6) 1.1487(8) 0.083(4) Uani 1 1 d G U . . .
H83 H 1.1546 0.7115 1.1794 0.100 Uiso 1 1 calc R U . . .
C84 C 1.0918(7) 0.6371(7) 1.1338(8) 0.076(4) Uani 1 1 d G U . . .
H84 H 1.0347 0.6390 1.1530 0.091 Uiso 1 1 calc R U . . .
O1 O 0.9204(6) 0.4697(4) 0.6098(6) 0.043(2) Uani 1 1 d D . . . .
C85 C 1.2200(4) 0.5373(4) 0.6360(5) 0.032(2) Uani 1 1 d G U . . .
C86 C 1.2298(4) 0.5373(4) 0.7266(5) 0.035(2) Uani 1 1 d G U . . .
H86 H 1.1880 0.5500 0.7639 0.042 Uiso 1 1 calc R U . . .
C87 C 1.3144(5) 0.5146(4) 0.7503(4) 0.039(2) Uani 1 1 d G U . . .
H87 H 1.3378 0.5097 0.8059 0.047 Uiso 1 1 calc R U . . .
C88 C 1.3570(4) 0.5005(4) 0.6744(5) 0.035(2) Uani 1 1 d G U . . .
H88 H 1.4132 0.4848 0.6714 0.041 Uiso 1 1 calc R U . . .
C89 C 1.2987(5) 0.5146(4) 0.6037(4) 0.037(2) Uani 1 1 d G U . . .
H89 H 1.3100 0.5097 0.5463 0.044 Uiso 1 1 calc R U . . .
Fe5 Fe 1.24008(11) 0.45729(9) 0.68130(12) 0.0321(4) Uani 1 1 d . U . . .
C90 C 1.1287(5) 0.4108(4) 0.6476(6) 0.046(3) Uani 1 1 d G U . . .
H90 H 1.0782 0.4239 0.6176 0.055 Uiso 1 1 calc R U . . .
C91 C 1.1439(5) 0.4116(4) 0.7378(5) 0.042(3) Uani 1 1 d G U . . .
H91 H 1.1052 0.4255 0.7772 0.050 Uiso 1 1 calc R U . . .
C92 C 1.2286(5) 0.3877(4) 0.7573(5) 0.042(3) Uani 1 1 d G U . . .
H92 H 1.2552 0.3831 0.8117 0.050 Uiso 1 1 calc R U . . .
C93 C 1.2657(5) 0.3720(4) 0.6792(6) 0.044(3) Uani 1 1 d G U . . .
H93 H 1.3208 0.3553 0.6735 0.053 Uiso 1 1 calc R U . . .
C94 C 1.2040(6) 0.3863(5) 0.6114(5) 0.047(3) Uani 1 1 d G U . . .
H94 H 1.2115 0.3806 0.5535 0.057 Uiso 1 1 calc R U . . .
O2 O 0.8628(5) 0.6529(4) 0.6771(7) 0.044(2) Uani 1 1 d D . . . .
C95 C 1.1485(5) 0.5250(4) 0.4260(4) 0.037(2) Uani 1 1 d G U . . .
C96 C 1.1284(5) 0.5474(4) 0.3432(6) 0.043(3) Uani 1 1 d G U . . .
H96 H 1.0907 0.5777 0.3303 0.051 Uiso 1 1 calc R U . . .
C97 C 1.1757(6) 0.5155(5) 0.2837(4) 0.046(3) Uani 1 1 d G U . . .
H97 H 1.1746 0.5212 0.2249 0.056 Uiso 1 1 calc R U . . .
C98 C 1.2251(6) 0.4733(4) 0.3297(6) 0.047(3) Uani 1 1 d G U . . .
H98 H 1.2620 0.4465 0.3064 0.056 Uiso 1 1 calc R U . . .
C99 C 1.2083(6) 0.4792(4) 0.4177(5) 0.041(2) Uani 1 1 d G U . . .
H99 H 1.2323 0.4569 0.4621 0.049 Uiso 1 1 calc R U . . .
Fe6 Fe 1.26010(12) 0.55342(10) 0.36972(13) 0.0388(5) Uani 1 1 d . U . . .
C100 C 1.2865(6) 0.6381(4) 0.3575(7) 0.055(3) Uani 1 1 d G U . . .
H100 H 1.2451 0.6664 0.3453 0.066 Uiso 1 1 calc R U . . .
C101 C 1.3322(6) 0.6063(5) 0.2965(5) 0.053(3) Uani 1 1 d G U . . .
H101 H 1.3260 0.6102 0.2374 0.064 Uiso 1 1 calc R U . . .
C102 C 1.3891(6) 0.5675(4) 0.3416(6) 0.054(3) Uani 1 1 d G U . . .
H102 H 1.4266 0.5416 0.3172 0.065 Uiso 1 1 calc R U . . .
C103 C 1.3785(6) 0.5753(5) 0.4304(5) 0.046(3) Uani 1 1 d G U . . .
H103 H 1.4080 0.5554 0.4744 0.056 Uiso 1 1 calc R U . . .
C104 C 1.3152(6) 0.6189(5) 0.4402(5) 0.053(3) Uani 1 1 d G U . . .
H104 H 1.2958 0.6326 0.4918 0.064 Uiso 1 1 calc R U . . .
C5 C 0.8650(7) 0.4902(6) 0.8092(8) 0.032(2) Uani 1 1 d . U . . .
C105 C 0.8589(5) 0.6789(3) 0.3716(5) 0.033(2) Uani 1 1 d G U . . .
C106 C 0.8319(5) 0.7351(3) 0.3512(6) 0.040(3) Uani 1 1 d G U . . .
H106 H 0.7870 0.7551 0.3763 0.048 Uiso 1 1 calc R U . . .
C107 C 0.8855(5) 0.7553(3) 0.2858(6) 0.036(2) Uani 1 1 d G U . . .
H107 H 0.8819 0.7910 0.2606 0.044 Uiso 1 1 calc R U . . .
C108 C 0.9457(5) 0.7117(4) 0.2659(5) 0.044(3) Uani 1 1 d G U . . .
H108 H 0.9884 0.7137 0.2252 0.053 Uiso 1 1 calc R U . . .
C109 C 0.9292(5) 0.6644(3) 0.3189(6) 0.041(2) Uani 1 1 d G U . . .
H109 H 0.9592 0.6301 0.3190 0.049 Uiso 1 1 calc R U . . .
Fe7 Fe 0.96221(12) 0.73491(9) 0.39030(14) 0.0373(5) Uani 1 1 d . U . . .
C110 C 0.9997(7) 0.7362(4) 0.5188(7) 0.058(3) Uani 1 1 d G U . . .
H110 H 0.9729 0.7163 0.5617 0.070 Uiso 1 1 calc R U . . .
C111 C 0.9767(6) 0.7914(4) 0.4897(7) 0.055(3) Uani 1 1 d G U . . .
H111 H 0.9321 0.8141 0.5102 0.066 Uiso 1 1 calc R U . . .
C112 C 1.0338(7) 0.8061(4) 0.4238(7) 0.056(3) Uani 1 1 d G U . . .
H112 H 1.0331 0.8400 0.3936 0.067 Uiso 1 1 calc R U . . .
C113 C 1.0921(6) 0.7599(5) 0.4122(7) 0.053(3) Uani 1 1 d G U . . .
H113 H 1.1363 0.7582 0.3730 0.064 Uiso 1 1 calc R U . . .
C114 C 1.0710(7) 0.7167(4) 0.4709(8) 0.057(3) Uani 1 1 d G U . . .
H114 H 1.0990 0.6817 0.4769 0.069 Uiso 1 1 calc R U . . .
C2 C 0.6737(7) 0.4799(6) 0.6673(8) 0.034(2) Uani 1 1 d . U . . .
C115 C 0.6575(4) 0.6795(3) 0.4556(6) 0.034(2) Uani 1 1 d G U . . .
C116 C 0.5712(5) 0.6557(3) 0.4490(6) 0.034(2) Uani 1 1 d G U . . .
H116 H 0.5578 0.6173 0.4474 0.041 Uiso 1 1 calc R U . . .
C117 C 0.5091(3) 0.7008(4) 0.4454(6) 0.040(2) Uani 1 1 d G U . . .
H117 H 0.4478 0.6972 0.4409 0.047 Uiso 1 1 calc R U . . .
C118 C 0.5570(5) 0.7526(3) 0.4497(7) 0.040(3) Uani 1 1 d G U . . .
H118 H 0.5326 0.7887 0.4486 0.048 Uiso 1 1 calc R U . . .
C119 C 0.6487(4) 0.7394(3) 0.4561(6) 0.038(2) Uani 1 1 d G U . . .
H119 H 0.6950 0.7654 0.4598 0.046 Uiso 1 1 calc R U . . .
Fe8 Fe 0.59011(11) 0.70674(9) 0.34496(13) 0.0336(4) Uani 1 1 d . U . . .
C120 C 0.5664(7) 0.6553(3) 0.2412(8) 0.056(3) Uani 1 1 d G U . . .
H120 H 0.5535 0.6168 0.2423 0.068 Uiso 1 1 calc R U . . .
C121 C 0.5037(4) 0.7001(5) 0.2407(7) 0.051(3) Uani 1 1 d G U . . .
H121 H 0.4425 0.6961 0.2416 0.061 Uiso 1 1 calc R U . . .
C122 C 0.5507(6) 0.7521(4) 0.2388(7) 0.043(3) Uani 1 1 d G U . . .
H122 H 0.5258 0.7881 0.2381 0.052 Uiso 1 1 calc R U . . .
C123 C 0.6425(5) 0.7394(4) 0.2380(7) 0.046(3) Uani 1 1 d G U . . .
H123 H 0.6883 0.7657 0.2367 0.056 Uiso 1 1 calc R U . . .
C124 C 0.6522(5) 0.6796(4) 0.2395(7) 0.051(3) Uani 1 1 d G U . . .
H124 H 0.7054 0.6598 0.2394 0.061 Uiso 1 1 calc R U . . .
C3CC C 1.218(3) 0.442(3) 1.065(3) 0.085(4) Uani 0.286(9) 1 d D U P B 1
H3C1 H 1.1668 0.4515 1.0965 0.102 Uiso 0.286(9) 1 calc R U P B 1
H3C2 H 1.2230 0.4008 1.0626 0.102 Uiso 0.286(9) 1 calc R U P B 1
Cl6 Cl 1.3133(12) 0.4706(9) 1.1144(12) 0.085(4) Uani 0.286(9) 1 d D U P B 1
Cl5 Cl 1.208(2) 0.4703(14) 0.9600(19) 0.085(4) Uani 0.286(9) 1 d D U P B 1
C3C' C 1.295(3) 0.454(2) 0.988(6) 0.085(4) Uani 0.214(9) 1 d D U P B 2
H3C3 H 1.3191 0.4782 1.0343 0.102 Uiso 0.214(9) 1 calc R U P B 2
H3C4 H 1.3395 0.4508 0.9457 0.102 Uiso 0.214(9) 1 calc R U P B 2
Cl6' Cl 1.2669(16) 0.3878(12) 1.0273(16) 0.085(4) Uani 0.214(9) 1 d D U P B 2
Cl5' Cl 1.198(3) 0.4833(17) 0.943(3) 0.085(4) Uani 0.214(9) 1 d D U P B 2
C1CC C 0.453(2) 0.6921(14) 0.9072(19) 0.185(12) Uani 1 1 d D U . . .
H1C1 H 0.5156 0.6863 0.8970 0.222 Uiso 1 1 calc R U . . .
H1C2 H 0.4286 0.7158 0.8615 0.222 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4456(5) 0.7262(6) 0.9999(6) 0.149(4) Uani 1 1 d D U . . .
Cl2 Cl 0.4009(7) 0.6283(8) 0.9035(9) 0.204(6) Uani 1 1 d D U . . .
C2CC C 0.702(3) 0.3971(15) 1.160(3) 0.171(4) Uani 0.769(11) 1 d D U P C 1
H2C1 H 0.7262 0.4080 1.2161 0.205 Uiso 0.769(11) 1 calc R U P C 1
H2C2 H 0.6603 0.4262 1.1405 0.205 Uiso 0.769(11) 1 calc R U P C 1
Cl3 Cl 0.7883(11) 0.3918(7) 1.0881(8) 0.171(4) Uani 0.769(11) 1 d D U P C 1
Cl4 Cl 0.6465(12) 0.3330(7) 1.1675(8) 0.171(4) Uani 0.769(11) 1 d D U P C 1
C2C' C 0.687(9) 0.342(3) 1.242(8) 0.171(4) Uani 0.231(11) 1 d D U P C 2
H2C3 H 0.6280 0.3580 1.2363 0.205 Uiso 0.231(11) 1 calc R U P C 2
H2C4 H 0.7080 0.3439 1.3020 0.205 Uiso 0.231(11) 1 calc R U P C 2
Cl3' Cl 0.760(4) 0.377(2) 1.177(3) 0.171(4) Uani 0.231(11) 1 d D U P C 2
Cl4' Cl 0.692(4) 0.274(2) 1.201(3) 0.171(4) Uani 0.231(11) 1 d D U P C 2
C4CC C 0.823(2) 0.7694(14) 0.7190(19) 0.170(11) Uani 1 1 d D U . . .
H4C1 H 0.8758 0.7505 0.7016 0.204 Uiso 1 1 calc R U . . .
H4C2 H 0.7799 0.7408 0.7339 0.204 Uiso 1 1 calc R U . . .
Cl7 Cl 0.848(2) 0.8160(13) 0.8100(16) 0.347(13) Uani 1 1 d D U . . .
Cl8 Cl 0.7790(13) 0.8121(9) 0.6371(12) 0.252(8) Uani 1 1 d D U . . .
C1 C 0.7117(7) 0.5368(6) 0.6597(8) 0.034(2) Uani 1 1 d . U . . .
Cl9 Cl 0.588(3) 0.865(2) 0.694(3) 0.113(5) Uani 0.236(11) 1 d D U P D 3
Cl10 Cl 0.581(2) 0.8164(14) 0.859(2) 0.113(5) Uani 0.236(11) 1 d D U P D 3
C5CC C 0.523(3) 0.846(5) 0.775(4) 0.113(5) Uani 0.236(11) 1 d D U P D 3
H5C1 H 0.4915 0.8784 0.7945 0.136 Uiso 0.236(11) 1 calc R U P D 3
H5C2 H 0.4797 0.8184 0.7529 0.136 Uiso 0.236(11) 1 calc R U P D 3
Cl9' Cl 0.575(3) 0.8732(17) 0.714(3) 0.113(5) Uani 0.264(11) 1 d D U P D 4
Cl1A Cl 0.4569(18) 0.8179(12) 0.814(2) 0.113(5) Uani 0.264(11) 1 d D U P D 4
C5C' C 0.542(6) 0.865(4) 0.816(3) 0.113(5) Uani 0.264(11) 1 d D U P D 4
H5C3 H 0.5913 0.8506 0.8524 0.136 Uiso 0.264(11) 1 calc R U P D 4
H5C4 H 0.5237 0.9008 0.8386 0.136 Uiso 0.264(11) 1 calc R U P D 4
C3 C 0.7162(7) 0.4557(6) 0.7395(8) 0.035(2) Uani 1 1 d . U . . .
Cl11 Cl 0.6698(18) 0.5264(19) 0.312(2) 0.223(7) Uani 0.470(12) 1 d D U P E 5
C6CC C 0.588(6) 0.477(4) 0.290(3) 0.223(7) Uani 0.470(12) 1 d D U P E 5
H6C1 H 0.6074 0.4404 0.3101 0.268 Uiso 0.470(12) 1 calc R U P E 5
H6C2 H 0.5350 0.4877 0.3178 0.268 Uiso 0.470(12) 1 calc R U P E 5
Cl12 Cl 0.5675(19) 0.4753(19) 0.183(2) 0.223(7) Uani 0.470(12) 1 d D U P E 5
Cl1B Cl 0.6522(15) 0.5025(17) 0.228(2) 0.223(7) Uani 0.530(12) 1 d D U P E 6
C6C' C 0.596(2) 0.527(5) 0.137(4) 0.223(7) Uani 0.530(12) 1 d D U P E 6
H6C3 H 0.6079 0.5663 0.1267 0.268 Uiso 0.530(12) 1 calc R U P E 6
H6C4 H 0.6108 0.5048 0.0870 0.268 Uiso 0.530(12) 1 calc R U P E 6
Cl1C Cl 0.4871(16) 0.5166(17) 0.1591(18) 0.223(7) Uani 0.530(12) 1 d D U P E 6
H5 H 0.946(9) 0.486(4) 0.664(5) 0.06(2) Uiso 1 1 d D . . . .
H7 H 0.907(7) 0.645(4) 0.635(7) 0.06(2) Uiso 1 1 d D . . . .
H6 H 0.874(6) 0.497(4) 0.588(7) 0.06(2) Uiso 1 1 d D . . . .
H8 H 0.829(8) 0.619(3) 0.681(8) 0.06(2) Uiso 1 1 d 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
C4 C5 1.349(17) . ?
C4 N1 1.439(17) . ?
C4 C3 1.472(18) . ?
C6 N2 1.327(16) . ?
C6 C7 1.466(19) . ?
C6 C5 1.508(18) . ?
C7 C8 1.379(18) . ?
C7 C65' 1.467(15) . ?
C7 C65 1.495(18) . ?
C8 C9 1.460(19) . ?
C8 C75 1.498(16) . ?
C9 C10 1.368(18) . ?
C9 N2 1.395(17) . ?
C11 N3 1.289(16) . ?
C11 C12 1.493(17) . ?
C11 C10 1.507(18) . ?
C12 C13 1.317(17) . ?
C12 C85 1.505(12) . ?
C13 C14 1.488(16) . ?
C13 C95 1.520(14) . ?
C14 C15 1.371(18) . ?
C14 N3 1.401(17) . ?
C16 N4 1.305(16) . ?
C16 C15 1.481(17) . ?
C16 C17 1.494(17) . ?
C17 C18 1.436(16) . ?
C17 C105 1.457(14) . ?
C18 C19 1.460(18) . ?
C18 C115 1.484(13) . ?
C19 C20 1.366(18) . ?
C19 N4 1.405(16) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 C5 1.500(14) . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C10 C27 1.469(14) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C15 C33 1.497(15) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C20 C39 1.502(14) . ?
C20 C1 1.512(18) . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
N1 C1 1.311(17) . ?
C45 C49 1.4200 . ?
C45 C46 1.4200 . ?
C45 C2 1.497(14) . ?
C45 Fe1 2.016(10) . ?
C46 C47 1.4200 . ?
C46 Fe1 2.030(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.4200 . ?
C47 Fe1 2.047(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.4200 . ?
C48 Fe1 2.042(9) . ?
C48 H48 0.9300 . ?
C49 Fe1 2.024(10) . ?
C49 H49 0.9300 . ?
Fe1 C53 2.051(10) . ?
Fe1 C54 2.052(10) . ?
Fe1 C52 2.057(10) . ?
Fe1 C50 2.060(10) . ?
Fe1 C51 2.063(10) . ?
C50 C51 1.4200 . ?
C50 C54 1.4200 . ?
C50 H50 0.9300 . ?
C51 C52 1.4200 . ?
C51 H51 0.9300 . ?
C52 C53 1.4200 . ?
C52 H52 0.9300 . ?
C53 C54 1.4200 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.4200 . ?
C55 C59 1.4200 . ?
C55 C3 1.482(15) . ?
C55 Fe2 2.035(8) . ?
C56 C57 1.4200 . ?
C56 Fe2 2.003(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.4200 . ?
C57 Fe2 2.039(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.4200 . ?
C58 Fe2 2.091(9) . ?
C58 H58 0.9300 . ?
C59 Fe2 2.089(9) . ?
C59 H59 0.9300 . ?
Fe2 C60 2.038(9) . ?
Fe2 C61 2.039(10) . ?
Fe2 C64 2.064(8) . ?
Fe2 C62 2.066(9) . ?
Fe2 C63 2.081(9) . ?
C60 C64 1.4200 . ?
C60 C61 1.4200 . ?
C60 H60 0.9300 . ?
C61 C62 1.4200 . ?
C61 H61 0.9300 . ?
C62 C63 1.4200 . ?
C62 H62 0.9300 . ?
C63 C64 1.4200 . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C70 C74 1.4200 . ?
C70 C71 1.4200 . ?
C70 Fe3 2.079(19) . ?
C70 H70 0.9300 . ?
C71 C72 1.4200 . ?
C71 Fe3 2.060(17) . ?
C71 H71 0.9300 . ?
C72 C73 1.4200 . ?
C72 Fe3 2.058(16) . ?
C72 H72 0.9300 . ?
C73 C74 1.4200 . ?
C73 Fe3 2.076(17) . ?
C73 H73 0.9300 . ?
C74 Fe3 2.089(18) . ?
C74 H74 0.9300 . ?
C65 C66 1.4200 . ?
C65 C69 1.4200 . ?
C65 Fe3 2.042(18) . ?
C66 C67 1.4200 . ?
C66 Fe3 2.041(16) . ?
C66 H66 0.9300 . ?
C67 C68 1.4200 . ?
C67 Fe3 2.041(15) . ?
C67 H67 0.9300 . ?
C68 C69 1.4200 . ?
C68 Fe3 2.043(17) . ?
C68 H68 0.9300 . ?
C69 Fe3 2.044(19) . ?
C69 H69 0.9300 . ?
C65' C66' 1.4200 . ?
C65' C69' 1.4200 . ?
C65' Fe3' 2.042(14) . ?
C66' C67' 1.4200 . ?
C66' Fe3' 2.047(14) . ?
C66' H66' 0.9300 . ?
C67' C68' 1.4200 . ?
C67' Fe3' 2.041(13) . ?
C67' H67' 0.9300 . ?
C68' C69' 1.4200 . ?
C68' Fe3' 2.032(14) . ?
C68' H68' 0.9300 . ?
C69' Fe3' 2.032(15) . ?
C69' H69' 0.9300 . ?
Fe3' C73' 2.027(14) . ?
Fe3' C72' 2.030(13) . ?
Fe3' C74' 2.042(15) . ?
Fe3' C71' 2.047(14) . ?
Fe3' C70' 2.054(15) . ?
C70' C74' 1.4200 . ?
C70' C71' 1.4200 . ?
C70' H70' 0.9300 . ?
C71' C72' 1.4200 . ?
C71' H71' 0.9300 . ?
C72' C73' 1.4200 . ?
C72' H72' 0.9300 . ?
C73' C74' 1.4200 . ?
C73' H73' 0.9300 . ?
C74' H74' 0.9300 . ?
C75 C76 1.4200 . ?
C75 C79 1.4200 . ?
C75 Fe4 2.049(9) . ?
C76 C77 1.4200 . ?
C76 Fe4 2.039(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.4200 . ?
C77 Fe4 2.043(11) . ?
C77 H77 0.9300 . ?
C78 C79 1.4200 . ?
C78 Fe4 2.056(11) . ?
C78 H78 0.9300 . ?
C79 Fe4 2.059(10) . ?
C79 H79 0.9300 . ?
Fe4 C81 2.019(13) . ?
Fe4 C80 2.024(14) . ?
Fe4 C82 2.037(13) . ?
Fe4 C84 2.046(13) . ?
Fe4 C83 2.054(13) . ?
C80 C81 1.4200 . ?
C80 C84 1.4200 . ?
C80 H80 0.9300 . ?
C81 C82 1.4200 . ?
C81 H81 0.9300 . ?
C82 C83 1.4200 . ?
C82 H82 0.9300 . ?
C83 C84 1.4200 . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
O1 H5 0.99(2) . ?
O1 H6 0.99(2) . ?
C85 C89 1.4200 . ?
C85 C86 1.4200 . ?
C85 Fe5 2.036(9) . ?
C86 C87 1.4200 . ?
C86 Fe5 2.027(9) . ?
C86 H86 0.9300 . ?
C87 C88 1.4200 . ?
C87 Fe5 2.035(9) . ?
C87 H87 0.9300 . ?
C88 C89 1.4200 . ?
C88 Fe5 2.048(8) . ?
C88 H88 0.9300 . ?
C89 Fe5 2.049(9) . ?
C89 H89 0.9300 . ?
Fe5 C92 2.042(9) . ?
Fe5 C91 2.046(9) . ?
Fe5 C93 2.052(10) . ?
Fe5 C90 2.058(9) . ?
Fe5 C94 2.062(10) . ?
C90 C91 1.4200 . ?
C90 C94 1.4200 . ?
C90 H90 0.9300 . ?
C91 C92 1.4200 . ?
C91 H91 0.9300 . ?
C92 C93 1.4200 . ?
C92 H92 0.9300 . ?
C93 C94 1.4200 . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
O2 H7 0.98(2) . ?
O2 H8 0.96(2) . ?
C95 C99 1.4200 . ?
C95 C96 1.4200 . ?
C95 Fe6 2.055(8) . ?
C96 C97 1.4200 . ?
C96 Fe6 2.019(9) . ?
C96 H96 0.9300 . ?
C97 C98 1.4200 . ?
C97 Fe6 2.019(10) . ?
C97 H97 0.9300 . ?
C98 C99 1.4200 . ?
C98 Fe6 2.054(10) . ?
C98 H98 0.9300 . ?
C99 Fe6 2.076(9) . ?
C99 H99 0.9300 . ?
Fe6 C101 2.046(10) . ?
Fe6 C102 2.047(10) . ?
Fe6 C100 2.050(11) . ?
Fe6 C103 2.052(10) . ?
Fe6 C104 2.053(11) . ?
C100 C104 1.4200 . ?
C100 C101 1.4200 . ?
C100 H100 0.9300 . ?
C101 C102 1.4200 . ?
C101 H101 0.9300 . ?
C102 C103 1.4200 . ?
C102 H102 0.9300 . ?
C103 C104 1.4200 . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 C106 1.4200 . ?
C105 C109 1.4200 . ?
C105 Fe7 2.057(9) . ?
C106 C107 1.4200 . ?
C106 Fe7 2.034(9) . ?
C106 H106 0.9300 . ?
C107 C108 1.4200 . ?
C107 Fe7 2.017(9) . ?
C107 H107 0.9300 . ?
C108 C109 1.4200 . ?
C108 Fe7 2.028(9) . ?
C108 H108 0.9300 . ?
C109 Fe7 2.053(9) . ?
C109 H109 0.9300 . ?
Fe7 C112 2.053(11) . ?
Fe7 C111 2.055(11) . ?
Fe7 C113 2.062(10) . ?
Fe7 C110 2.064(11) . ?
Fe7 C114 2.069(10) . ?
C110 C114 1.4200 . ?
C110 C111 1.4200 . ?
C110 H110 0.9300 . ?
C111 C112 1.4200 . ?
C111 H111 0.9300 . ?
C112 C113 1.4200 . ?
C112 H112 0.9300 . ?
C113 C114 1.4200 . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C2 C3 1.396(18) . ?
C2 C1 1.471(19) . ?
C115 C116 1.4200 . ?
C115 C119 1.4200 . ?
C115 Fe8 2.070(8) . ?
C116 C117 1.4200 . ?
C116 Fe8 2.059(9) . ?
C116 H116 0.9300 . ?
C117 C118 1.4200 . ?
C117 Fe8 2.045(9) . ?
C117 H117 0.9300 . ?
C118 C119 1.4200 . ?
C118 Fe8 2.048(10) . ?
C118 H118 0.9300 . ?
C119 Fe8 2.063(9) . ?
C119 H119 0.9300 . ?
Fe8 C123 2.040(10) . ?
Fe8 C122 2.042(10) . ?
Fe8 C124 2.043(10) . ?
Fe8 C121 2.046(9) . ?
Fe8 C120 2.047(11) . ?
C120 C124 1.4200 . ?
C120 C121 1.4200 . ?
C120 H120 0.9300 . ?
C121 C122 1.4200 . ?
C121 H121 0.9300 . ?
C122 C123 1.4200 . ?
C122 H122 0.9300 . ?
C123 C124 1.4200 . ?
C123 H123 0.9300 . ?
C124 H124 0.9300 . ?
C3CC Cl6 1.74(2) . ?
C3CC Cl5 1.78(2) . ?
C3CC H3C1 0.9700 . ?
C3CC H3C2 0.9700 . ?
C3C' Cl5' 1.74(2) . ?
C3C' Cl6' 1.75(2) . ?
C3C' H3C3 0.9700 . ?
C3C' H3C4 0.9700 . ?
C1CC Cl1 1.67(2) . ?
C1CC Cl2 1.70(2) . ?
C1CC H1C1 0.9700 . ?
C1CC H1C2 0.9700 . ?
C2CC Cl4 1.73(2) . ?
C2CC Cl3 1.77(2) . ?
C2CC H2C1 0.9700 . ?
C2CC H2C2 0.9700 . ?
C2C' Cl3' 1.75(2) . ?
C2C' Cl4' 1.75(2) . ?
C2C' H2C3 0.9700 . ?
C2C' H2C4 0.9700 . ?
C4CC Cl8 1.74(2) . ?
C4CC Cl7 1.83(2) . ?
C4CC H4C1 0.9700 . ?
C4CC H4C2 0.9700 . ?
Cl9 C5CC 1.71(2) . ?
Cl10 C5CC 1.69(2) . ?
C5CC H5C1 0.9700 . ?
C5CC H5C2 0.9700 . ?
Cl9' C5C' 1.70(2) . ?
Cl1A C5C' 1.70(2) . ?
C5C' H5C3 0.9700 . ?
C5C' H5C4 0.9700 . ?
Cl11 C6CC 1.71(2) . ?
C6CC Cl12 1.68(2) . ?
C6CC H6C1 0.9700 . ?
C6CC H6C2 0.9700 . ?
Cl1B C6C' 1.73(2) . ?
C6C' Cl1C 1.71(2) . ?
C6C' H6C3 0.9700 . ?
C6C' H6C4 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C4 N1 115.8(11) . . ?
C5 C4 C3 132.5(12) . . ?
N1 C4 C3 110.2(10) . . ?
N2 C6 C7 113.8(11) . . ?
N2 C6 C5 114.3(11) . . ?
C7 C6 C5 131.9(10) . . ?
C8 C7 C6 104.6(10) . . ?
C8 C7 C65' 133.6(14) . . ?
C6 C7 C65' 121.8(13) . . ?
C8 C7 C65 132.1(17) . . ?
C6 C7 C65 123.3(16) . . ?
C7 C8 C9 105.8(11) . . ?
C7 C8 C75 132.9(11) . . ?
C9 C8 C75 121.3(10) . . ?
C10 C9 N2 117.0(12) . . ?
C10 C9 C8 131.5(13) . . ?
N2 C9 C8 110.9(10) . . ?
N3 C11 C12 113.0(11) . . ?
N3 C11 C10 118.0(11) . . ?
C12 C11 C10 128.8(10) . . ?
C13 C12 C11 105.3(10) . . ?
C13 C12 C85 133.9(11) . . ?
C11 C12 C85 120.8(10) . . ?
C12 C13 C14 106.4(10) . . ?
C12 C13 C95 134.1(10) . . ?
C14 C13 C95 119.5(10) . . ?
C15 C14 N3 116.8(10) . . ?
C15 C14 C13 133.5(12) . . ?
N3 C14 C13 108.6(10) . . ?
N4 C16 C15 117.2(11) . . ?
N4 C16 C17 114.6(10) . . ?
C15 C16 C17 128.2(11) . . ?
C18 C17 C105 131.1(11) . . ?
C18 C17 C16 102.3(10) . . ?
C105 C17 C16 126.4(10) . . ?
C17 C18 C19 106.2(10) . . ?
C17 C18 C115 131.1(11) . . ?
C19 C18 C115 122.3(9) . . ?
C20 C19 N4 117.9(12) . . ?
C20 C19 C18 130.7(12) . . ?
N4 C19 C18 110.4(10) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C5 119.0(7) . . ?
C26 C21 C5 120.9(7) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C9 C10 C27 129.0(12) . . ?
C9 C10 C11 117.7(11) . . ?
C27 C10 C11 112.0(10) . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C10 118.8(6) . . ?
C32 C27 C10 120.9(6) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C14 C15 C16 117.4(12) . . ?
C14 C15 C33 124.9(11) . . ?
C16 C15 C33 116.4(10) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C15 118.6(7) . . ?
C38 C33 C15 121.4(7) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C19 C20 C39 126.7(11) . . ?
C19 C20 C1 118.7(11) . . ?
C39 C20 C1 113.6(10) . . ?
C40 C39 C44 120.0 . . ?
C40 C39 C20 120.5(6) . . ?
C44 C39 C20 119.4(6) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C1 N1 C4 104.6(10) . . ?
C49 C45 C46 108.0 . . ?
C49 C45 C2 122.6(7) . . ?
C46 C45 C2 129.4(7) . . ?
C49 C45 Fe1 69.7(4) . . ?
C46 C45 Fe1 70.0(3) . . ?
C2 C45 Fe1 127.7(7) . . ?
C47 C46 C45 108.0 . . ?
C47 C46 Fe1 70.2(4) . . ?
C45 C46 Fe1 68.9(4) . . ?
C47 C46 H46 126.0 . . ?
C45 C46 H46 126.0 . . ?
Fe1 C46 H46 126.4 . . ?
C46 C47 C48 108.0 . . ?
C46 C47 Fe1 69.0(4) . . ?
C48 C47 Fe1 69.5(4) . . ?
C46 C47 H47 126.0 . . ?
C48 C47 H47 126.0 . . ?
Fe1 C47 H47 127.0 . . ?
C49 C48 C47 108.0 . . ?
C49 C48 Fe1 68.9(4) . . ?
C47 C48 Fe1 69.8(3) . . ?
C49 C48 H48 126.0 . . ?
C47 C48 H48 126.0 . . ?
Fe1 C48 H48 126.9 . . ?
C48 C49 C45 108.0 . . ?
C48 C49 Fe1 70.3(4) . . ?
C45 C49 Fe1 69.1(4) . . ?
C48 C49 H49 126.0 . . ?
C45 C49 H49 126.0 . . ?
Fe1 C49 H49 126.2 . . ?
C45 Fe1 C49 41.16(18) . . ?
C45 Fe1 C46 41.09(17) . . ?
C49 Fe1 C46 69.0(2) . . ?
C45 Fe1 C48 69.0(2) . . ?
C49 Fe1 C48 40.88(18) . . ?
C46 Fe1 C48 68.7(2) . . ?
C45 Fe1 C47 68.9(2) . . ?
C49 Fe1 C47 68.7(2) . . ?
C46 Fe1 C47 40.77(15) . . ?
C48 Fe1 C47 40.64(16) . . ?
C45 Fe1 C53 151.7(4) . . ?
C49 Fe1 C53 116.8(4) . . ?
C46 Fe1 C53 165.1(4) . . ?
C48 Fe1 C53 106.1(4) . . ?
C47 Fe1 C53 126.5(4) . . ?
C45 Fe1 C54 117.7(4) . . ?
C49 Fe1 C54 104.8(4) . . ?
C46 Fe1 C54 153.9(4) . . ?
C48 Fe1 C54 124.1(4) . . ?
C47 Fe1 C54 162.4(4) . . ?
C53 Fe1 C54 40.50(18) . . ?
C45 Fe1 C52 166.0(4) . . ?
C49 Fe1 C52 152.4(4) . . ?
C46 Fe1 C52 128.9(4) . . ?
C48 Fe1 C52 119.7(4) . . ?
C47 Fe1 C52 109.7(3) . . ?
C53 Fe1 C52 40.45(18) . . ?
C54 Fe1 C52 68.0(2) . . ?
C45 Fe1 C50 107.5(3) . . ?
C49 Fe1 C50 124.8(4) . . ?
C46 Fe1 C50 121.2(4) . . ?
C48 Fe1 C50 161.8(4) . . ?
C47 Fe1 C50 156.4(4) . . ?
C53 Fe1 C50 68.0(2) . . ?
C54 Fe1 C50 40.41(17) . . ?
C52 Fe1 C50 67.8(2) . . ?
C45 Fe1 C51 127.8(4) . . ?
C49 Fe1 C51 163.6(4) . . ?
C46 Fe1 C51 110.6(3) . . ?
C48 Fe1 C51 155.4(4) . . ?
C47 Fe1 C51 122.5(4) . . ?
C53 Fe1 C51 67.9(2) . . ?
C54 Fe1 C51 67.9(2) . . ?
C52 Fe1 C51 40.32(18) . . ?
C50 Fe1 C51 40.29(18) . . ?
C51 C50 C54 108.0 . . ?
C51 C50 Fe1 70.0(4) . . ?
C54 C50 Fe1 69.5(4) . . ?
C51 C50 H50 126.0 . . ?
C54 C50 H50 126.0 . . ?
Fe1 C50 H50 126.1 . . ?
C50 C51 C52 108.0 . . ?
C50 C51 Fe1 69.7(4) . . ?
C52 C51 Fe1 69.6(4) . . ?
C50 C51 H51 126.0 . . ?
C52 C51 H51 126.0 . . ?
Fe1 C51 H51 126.2 . . ?
C53 C52 C51 108.0 . . ?
C53 C52 Fe1 69.5(4) . . ?
C51 C52 Fe1 70.1(4) . . ?
C53 C52 H52 126.0 . . ?
C51 C52 H52 126.0 . . ?
Fe1 C52 H52 126.0 . . ?
C52 C53 C54 108.0 . . ?
C52 C53 Fe1 70.0(4) . . ?
C54 C53 Fe1 69.8(4) . . ?
C52 C53 H53 126.0 . . ?
C54 C53 H53 126.0 . . ?
Fe1 C53 H53 125.7 . . ?
C50 C54 C53 108.0 . . ?
C50 C54 Fe1 70.1(4) . . ?
C53 C54 Fe1 69.7(4) . . ?
C50 C54 H54 126.0 . . ?
C53 C54 H54 126.0 . . ?
Fe1 C54 H54 125.8 . . ?
C6 N2 C9 104.3(11) . . ?
C56 C55 C59 108.0 . . ?
C56 C55 C3 122.8(8) . . ?
C59 C55 C3 129.2(8) . . ?
C56 C55 Fe2 68.2(3) . . ?
C59 C55 Fe2 71.9(3) . . ?
C3 C55 Fe2 126.7(7) . . ?
C55 C56 C57 108.0 . . ?
C55 C56 Fe2 70.6(3) . . ?
C57 C56 Fe2 70.8(3) . . ?
C55 C56 H56 126.0 . . ?
C57 C56 H56 126.0 . . ?
Fe2 C56 H56 124.2 . . ?
C58 C57 C56 108.0 . . ?
C58 C57 Fe2 71.9(3) . . ?
C56 C57 Fe2 68.1(3) . . ?
C58 C57 H57 126.0 . . ?
C56 C57 H57 126.0 . . ?
Fe2 C57 H57 125.6 . . ?
C57 C58 C59 108.0 . . ?
C57 C58 Fe2 67.9(3) . . ?
C59 C58 Fe2 70.0(3) . . ?
C57 C58 H58 126.0 . . ?
C59 C58 H58 126.0 . . ?
Fe2 C58 H58 127.6 . . ?
C55 C59 C58 108.0 . . ?
C55 C59 Fe2 67.8(3) . . ?
C58 C59 Fe2 70.2(3) . . ?
C55 C59 H59 126.0 . . ?
C58 C59 H59 126.0 . . ?
Fe2 C59 H59 127.5 . . ?
C56 Fe2 C55 41.17(15) . . ?
C56 Fe2 C60 122.8(4) . . ?
C55 Fe2 C60 108.9(3) . . ?
C56 Fe2 C61 103.2(3) . . ?
C55 Fe2 C61 119.8(4) . . ?
C60 Fe2 C61 40.77(17) . . ?
C56 Fe2 C57 41.12(15) . . ?
C55 Fe2 C57 68.67(18) . . ?
C60 Fe2 C57 158.5(4) . . ?
C61 Fe2 C57 120.5(4) . . ?
C56 Fe2 C64 161.9(4) . . ?
C55 Fe2 C64 128.2(3) . . ?
C60 Fe2 C64 40.51(16) . . ?
C61 Fe2 C64 68.1(2) . . ?
C57 Fe2 C64 156.9(4) . . ?
C56 Fe2 C62 116.8(3) . . ?
C55 Fe2 C62 153.6(4) . . ?
C60 Fe2 C62 68.1(2) . . ?
C61 Fe2 C62 40.48(17) . . ?
C57 Fe2 C62 104.1(3) . . ?
C64 Fe2 C62 67.61(19) . . ?
C56 Fe2 C63 153.1(4) . . ?
C55 Fe2 C63 165.2(4) . . ?
C60 Fe2 C63 67.8(2) . . ?
C61 Fe2 C63 67.8(2) . . ?
C57 Fe2 C63 120.0(3) . . ?
C64 Fe2 C63 40.07(15) . . ?
C62 Fe2 C63 40.05(16) . . ?
C56 Fe2 C59 68.28(19) . . ?
C55 Fe2 C59 40.26(15) . . ?
C60 Fe2 C59 125.2(3) . . ?
C61 Fe2 C59 157.5(4) . . ?
C57 Fe2 C59 67.6(2) . . ?
C64 Fe2 C59 113.4(3) . . ?
C62 Fe2 C59 162.1(4) . . ?
C63 Fe2 C59 128.9(3) . . ?
C56 Fe2 C58 68.23(19) . . ?
C55 Fe2 C58 67.7(2) . . ?
C60 Fe2 C58 160.4(4) . . ?
C61 Fe2 C58 158.3(4) . . ?
C57 Fe2 C58 40.20(16) . . ?
C64 Fe2 C58 125.4(3) . . ?
C62 Fe2 C58 124.0(4) . . ?
C63 Fe2 C58 110.3(3) . . ?
C59 Fe2 C58 39.72(16) . . ?
C64 C60 C61 108.0 . . ?
C64 C60 Fe2 70.7(3) . . ?
C61 C60 Fe2 69.7(4) . . ?
C64 C60 H60 126.0 . . ?
C61 C60 H60 126.0 . . ?
Fe2 C60 H60 125.2 . . ?
C62 C61 C60 108.0 . . ?
C62 C61 Fe2 70.8(4) . . ?
C60 C61 Fe2 69.6(3) . . ?
C62 C61 H61 126.0 . . ?
C60 C61 H61 126.0 . . ?
Fe2 C61 H61 125.2 . . ?
C61 C62 C63 108.0 . . ?
C61 C62 Fe2 68.7(4) . . ?
C63 C62 Fe2 70.6(3) . . ?
C61 C62 H62 126.0 . . ?
C63 C62 H62 126.0 . . ?
Fe2 C62 H62 126.3 . . ?
C64 C63 C62 108.0 . . ?
C64 C63 Fe2 69.3(3) . . ?
C62 C63 Fe2 69.4(3) . . ?
C64 C63 H63 126.0 . . ?
C62 C63 H63 126.0 . . ?
Fe2 C63 H63 126.9 . . ?
C60 C64 C63 108.0 . . ?
C60 C64 Fe2 68.7(4) . . ?
C63 C64 Fe2 70.6(3) . . ?
C60 C64 H64 126.0 . . ?
C63 C64 H64 126.0 . . ?
Fe2 C64 H64 126.2 . . ?
C11 N3 C14 105.5(10) . . ?
C74 C70 C71 108.0 . . ?
C74 C70 Fe3 70.5(5) . . ?
C71 C70 Fe3 69.2(4) . . ?
C74 C70 H70 126.0 . . ?
C71 C70 H70 126.0 . . ?
Fe3 C70 H70 125.9 . . ?
C70 C71 C72 108.0 . . ?
C70 C71 Fe3 70.7(5) . . ?
C72 C71 Fe3 69.8(5) . . ?
C70 C71 H71 126.0 . . ?
C72 C71 H71 126.0 . . ?
Fe3 C71 H71 125.2 . . ?
C73 C72 C71 108.0 . . ?
C73 C72 Fe3 70.6(5) . . ?
C71 C72 Fe3 69.9(5) . . ?
C73 C72 H72 126.0 . . ?
C71 C72 H72 126.0 . . ?
Fe3 C72 H72 125.1 . . ?
C72 C73 C74 108.0 . . ?
C72 C73 Fe3 69.2(5) . . ?
C74 C73 Fe3 70.6(5) . . ?
C72 C73 H73 126.0 . . ?
C74 C73 H73 126.0 . . ?
Fe3 C73 H73 125.8 . . ?
C70 C74 C73 108.0 . . ?
C70 C74 Fe3 69.7(5) . . ?
C73 C74 Fe3 69.6(4) . . ?
C70 C74 H74 126.0 . . ?
C73 C74 H74 126.0 . . ?
Fe3 C74 H74 126.3 . . ?
C66 C65 C69 108.0 . . ?
C66 C65 C7 127(2) . . ?
C69 C65 C7 125(2) . . ?
C66 C65 Fe3 69.6(4) . . ?
C69 C65 Fe3 69.7(5) . . ?
C7 C65 Fe3 125.2(16) . . ?
C65 C66 C67 108.0 . . ?
C65 C66 Fe3 69.7(5) . . ?
C67 C66 Fe3 69.7(4) . . ?
C65 C66 H66 126.0 . . ?
C67 C66 H66 126.0 . . ?
Fe3 C66 H66 126.2 . . ?
C68 C67 C66 108.0 . . ?
C68 C67 Fe3 69.7(5) . . ?
C66 C67 Fe3 69.6(5) . . ?
C68 C67 H67 126.0 . . ?
C66 C67 H67 126.0 . . ?
Fe3 C67 H67 126.2 . . ?
C67 C68 C69 108.0 . . ?
C67 C68 Fe3 69.6(4) . . ?
C69 C68 Fe3 69.7(5) . . ?
C67 C68 H68 126.0 . . ?
C69 C68 H68 126.0 . . ?
Fe3 C68 H68 126.3 . . ?
C68 C69 C65 108.0 . . ?
C68 C69 Fe3 69.6(4) . . ?
C65 C69 Fe3 69.6(5) . . ?
C68 C69 H69 126.0 . . ?
C65 C69 H69 126.0 . . ?
Fe3 C69 H69 126.3 . . ?
C66 Fe3 C67 40.7(3) . . ?
C66 Fe3 C65 40.7(3) . . ?
C67 Fe3 C65 68.5(5) . . ?
C66 Fe3 C68 68.5(5) . . ?
C67 Fe3 C68 40.7(3) . . ?
C65 Fe3 C68 68.5(6) . . ?
C66 Fe3 C69 68.5(6) . . ?
C67 Fe3 C69 68.5(6) . . ?
C65 Fe3 C69 40.7(4) . . ?
C68 Fe3 C69 40.7(4) . . ?
C66 Fe3 C72 128.0(14) . . ?
C67 Fe3 C72 109.7(12) . . ?
C65 Fe3 C72 164.5(15) . . ?
C68 Fe3 C72 121.0(12) . . ?
C69 Fe3 C72 154.3(14) . . ?
C66 Fe3 C71 112.8(14) . . ?
C67 Fe3 C71 126.1(15) . . ?
C65 Fe3 C71 127.4(13) . . ?
C68 Fe3 C71 158.8(14) . . ?
C69 Fe3 C71 160.5(13) . . ?
C72 Fe3 C71 40.3(3) . . ?
C66 Fe3 C73 161.7(12) . . ?
C67 Fe3 C73 123.1(11) . . ?
C65 Fe3 C73 154.1(14) . . ?
C68 Fe3 C73 104.4(12) . . ?
C69 Fe3 C73 117.8(14) . . ?
C72 Fe3 C73 40.2(3) . . ?
C71 Fe3 C73 67.5(5) . . ?
C66 Fe3 C70 125.8(12) . . ?
C67 Fe3 C70 161.9(15) . . ?
C65 Fe3 C70 109.1(11) . . ?
C68 Fe3 C70 156.7(15) . . ?
C69 Fe3 C70 122.3(13) . . ?
C72 Fe3 C70 67.5(5) . . ?
C71 Fe3 C70 40.1(3) . . ?
C73 Fe3 C70 67.1(5) . . ?
C66 Fe3 C74 158.3(12) . . ?
C67 Fe3 C74 157.3(14) . . ?
C65 Fe3 C74 120.6(12) . . ?
C68 Fe3 C74 119.9(15) . . ?
C69 Fe3 C74 104.1(14) . . ?
C72 Fe3 C74 67.3(5) . . ?
C71 Fe3 C74 67.3(6) . . ?
C73 Fe3 C74 39.9(3) . . ?
C70 Fe3 C74 39.8(3) . . ?
C66' C65' C69' 108.0 . . ?
C66' C65' C7 125.9(16) . . ?
C69' C65' C7 126.0(16) . . ?
C66' C65' Fe3' 69.9(4) . . ?
C69' C65' Fe3' 69.2(4) . . ?
C7 C65' Fe3' 129.4(13) . . ?
C65' C66' C67' 108.0 . . ?
C65' C66' Fe3' 69.5(4) . . ?
C67' C66' Fe3' 69.4(4) . . ?
C65' C66' H66' 126.0 . . ?
C67' C66' H66' 126.0 . . ?
Fe3' C66' H66' 126.7 . . ?
C66' C67' C68' 108.0 . . ?
C66' C67' Fe3' 69.9(4) . . ?
C68' C67' Fe3' 69.2(4) . . ?
C66' C67' H67' 126.0 . . ?
C68' C67' H67' 126.0 . . ?
Fe3' C67' H67' 126.4 . . ?
C69' C68' C67' 108.0 . . ?
C69' C68' Fe3' 69.6(4) . . ?
C67' C68' Fe3' 69.9(4) . . ?
C69' C68' H68' 126.0 . . ?
C67' C68' H68' 126.0 . . ?
Fe3' C68' H68' 126.1 . . ?
C68' C69' C65' 108.0 . . ?
C68' C69' Fe3' 69.5(4) . . ?
C65' C69' Fe3' 70.0(4) . . ?
C68' C69' H69' 126.0 . . ?
C65' C69' H69' 126.0 . . ?
Fe3' C69' H69' 126.1 . . ?
C73' Fe3' C72' 41.0(3) . . ?
C73' Fe3' C68' 105.7(8) . . ?
C72' Fe3' C68' 119.4(8) . . ?
C73' Fe3' C69' 121.9(9) . . ?
C72' Fe3' C69' 156.4(9) . . ?
C68' Fe3' C69' 40.9(3) . . ?
C73' Fe3' C67' 121.3(8) . . ?
C72' Fe3' C67' 104.5(8) . . ?
C68' Fe3' C67' 40.8(3) . . ?
C69' Fe3' C67' 68.7(4) . . ?
C73' Fe3' C65' 159.0(9) . . ?
C72' Fe3' C65' 159.6(9) . . ?
C68' Fe3' C65' 68.7(4) . . ?
C69' Fe3' C65' 40.8(3) . . ?
C67' Fe3' C65' 68.5(4) . . ?
C73' Fe3' C74' 40.9(3) . . ?
C72' Fe3' C74' 68.7(4) . . ?
C68' Fe3' C74' 123.9(9) . . ?
C69' Fe3' C74' 109.2(9) . . ?
C67' Fe3' C74' 159.1(9) . . ?
C65' Fe3' C74' 124.4(8) . . ?
C73' Fe3' C71' 68.7(4) . . ?
C72' Fe3' C71' 40.8(3) . . ?
C68' Fe3' C71' 155.4(9) . . ?
C69' Fe3' C71' 162.1(9) . . ?
C67' Fe3' C71' 120.2(9) . . ?
C65' Fe3' C71' 124.9(8) . . ?
C74' Fe3' C71' 68.4(4) . . ?
C73' Fe3' C66' 158.0(8) . . ?
C72' Fe3' C66' 121.8(9) . . ?
C68' Fe3' C66' 68.6(4) . . ?
C69' Fe3' C66' 68.6(4) . . ?
C67' Fe3' C66' 40.7(3) . . ?
C65' Fe3' C66' 40.6(3) . . ?
C74' Fe3' C66' 159.6(8) . . ?
C71' Fe3' C66' 107.2(8) . . ?
C73' Fe3' C70' 68.5(4) . . ?
C72' Fe3' C70' 68.5(4) . . ?
C68' Fe3' C70' 161.6(10) . . ?
C69' Fe3' C70' 126.2(9) . . ?
C67' Fe3' C70' 157.2(9) . . ?
C65' Fe3' C70' 110.1(7) . . ?
C74' Fe3' C70' 40.6(3) . . ?
C71' Fe3' C70' 40.5(3) . . ?
C66' Fe3' C70' 123.3(8) . . ?
C74' C70' C71' 108.0 . . ?
C74' C70' Fe3' 69.2(4) . . ?
C71' C70' Fe3' 69.5(4) . . ?
C74' C70' H70' 126.0 . . ?
C71' C70' H70' 126.0 . . ?
Fe3' C70' H70' 126.9 . . ?
C72' C71' C70' 108.0 . . ?
C72' C71' Fe3' 69.0(4) . . ?
C70' C71' Fe3' 70.0(4) . . ?
C72' C71' H71' 126.0 . . ?
C70' C71' H71' 126.0 . . ?
Fe3' C71' H71' 126.6 . . ?
C73' C72' C71' 108.0 . . ?
C73' C72' Fe3' 69.4(4) . . ?
C71' C72' Fe3' 70.3(4) . . ?
C73' C72' H72' 126.0 . . ?
C71' C72' H72' 126.0 . . ?
Fe3' C72' H72' 125.9 . . ?
C72' C73' C74' 108.0 . . ?
C72' C73' Fe3' 69.6(4) . . ?
C74' C73' Fe3' 70.2(4) . . ?
C72' C73' H73' 126.0 . . ?
C74' C73' H73' 126.0 . . ?
Fe3' C73' H73' 125.8 . . ?
C73' C74' C70' 108.0 . . ?
C73' C74' Fe3' 69.0(4) . . ?
C70' C74' Fe3' 70.2(4) . . ?
C73' C74' H74' 126.0 . . ?
C70' C74' H74' 126.0 . . ?
Fe3' C74' H74' 126.4 . . ?
C16 N4 C19 106.0(10) . . ?
C76 C75 C79 108.0 . . ?
C76 C75 C8 120.6(7) . . ?
C79 C75 C8 130.6(7) . . ?
C76 C75 Fe4 69.3(4) . . ?
C79 C75 Fe4 70.2(4) . . ?
C8 C75 Fe4 133.4(8) . . ?
C75 C76 C77 108.0 . . ?
C75 C76 Fe4 70.0(4) . . ?
C77 C76 Fe4 69.8(4) . . ?
C75 C76 H76 126.0 . . ?
C77 C76 H76 126.0 . . ?
Fe4 C76 H76 125.7 . . ?
C78 C77 C76 108.0 . . ?
C78 C77 Fe4 70.2(4) . . ?
C76 C77 Fe4 69.5(4) . . ?
C78 C77 H77 126.0 . . ?
C76 C77 H77 126.0 . . ?
Fe4 C77 H77 125.9 . . ?
C77 C78 C79 108.0 . . ?
C77 C78 Fe4 69.3(4) . . ?
C79 C78 Fe4 69.9(4) . . ?
C77 C78 H78 126.0 . . ?
C79 C78 H78 126.0 . . ?
Fe4 C78 H78 126.4 . . ?
C78 C79 C75 108.0 . . ?
C78 C79 Fe4 69.7(4) . . ?
C75 C79 Fe4 69.4(4) . . ?
C78 C79 H79 126.0 . . ?
C75 C79 H79 126.0 . . ?
Fe4 C79 H79 126.5 . . ?
C81 Fe4 C80 41.1(2) . . ?
C81 Fe4 C82 41.0(2) . . ?
C80 Fe4 C82 68.9(3) . . ?
C81 Fe4 C76 103.2(4) . . ?
C80 Fe4 C76 119.3(4) . . ?
C82 Fe4 C76 120.2(4) . . ?
C81 Fe4 C77 114.8(4) . . ?
C80 Fe4 C77 151.8(5) . . ?
C82 Fe4 C77 102.2(4) . . ?
C76 Fe4 C77 40.71(18) . . ?
C81 Fe4 C84 68.8(3) . . ?
C80 Fe4 C84 40.8(2) . . ?
C82 Fe4 C84 68.5(3) . . ?
C76 Fe4 C84 157.1(5) . . ?
C77 Fe4 C84 162.2(5) . . ?
C81 Fe4 C75 124.4(4) . . ?
C80 Fe4 C75 110.1(4) . . ?
C82 Fe4 C75 159.0(5) . . ?
C76 Fe4 C75 40.65(17) . . ?
C77 Fe4 C75 68.3(2) . . ?
C84 Fe4 C75 125.4(5) . . ?
C81 Fe4 C83 68.7(3) . . ?
C80 Fe4 C83 68.6(3) . . ?
C82 Fe4 C83 40.6(2) . . ?
C76 Fe4 C83 158.2(5) . . ?
C77 Fe4 C83 122.8(5) . . ?
C84 Fe4 C83 40.5(2) . . ?
C75 Fe4 C83 160.0(5) . . ?
C81 Fe4 C78 150.7(5) . . ?
C80 Fe4 C78 167.2(4) . . ?
C82 Fe4 C78 117.6(5) . . ?
C76 Fe4 C78 68.3(2) . . ?
C77 Fe4 C78 40.5(2) . . ?
C84 Fe4 C78 129.0(5) . . ?
C75 Fe4 C78 68.1(2) . . ?
C83 Fe4 C78 108.5(5) . . ?
C81 Fe4 C79 163.9(5) . . ?
C80 Fe4 C79 130.1(4) . . ?
C82 Fe4 C79 155.1(5) . . ?
C76 Fe4 C79 68.2(2) . . ?
C77 Fe4 C79 68.1(3) . . ?
C84 Fe4 C79 113.6(4) . . ?
C75 Fe4 C79 40.45(17) . . ?
C83 Fe4 C79 124.2(5) . . ?
C78 Fe4 C79 40.38(19) . . ?
C81 C80 C84 108.0 . . ?
C81 C80 Fe4 69.3(5) . . ?
C84 C80 Fe4 70.4(5) . . ?
C81 C80 H80 126.0 . . ?
C84 C80 H80 126.0 . . ?
Fe4 C80 H80 125.9 . . ?
C80 C81 C82 108.0 . . ?
C80 C81 Fe4 69.6(5) . . ?
C82 C81 Fe4 70.2(5) . . ?
C80 C81 H81 126.0 . . ?
C82 C81 H81 126.0 . . ?
Fe4 C81 H81 125.7 . . ?
C83 C82 C81 108.0 . . ?
C83 C82 Fe4 70.3(5) . . ?
C81 C82 Fe4 68.8(5) . . ?
C83 C82 H82 126.0 . . ?
C81 C82 H82 126.0 . . ?
Fe4 C82 H82 126.4 . . ?
C82 C83 C84 108.0 . . ?
C82 C83 Fe4 69.1(5) . . ?
C84 C83 Fe4 69.4(5) . . ?
C82 C83 H83 126.0 . . ?
C84 C83 H83 126.0 . . ?
Fe4 C83 H83 127.1 . . ?
C83 C84 C80 108.0 . . ?
C83 C84 Fe4 70.0(5) . . ?
C80 C84 Fe4 68.8(5) . . ?
C83 C84 H84 126.0 . . ?
C80 C84 H84 126.0 . . ?
Fe4 C84 H84 126.8 . . ?
H5 O1 H6 106(5) . . ?
C89 C85 C86 108.0 . . ?
C89 C85 C12 127.3(7) . . ?
C86 C85 C12 124.6(7) . . ?
C89 C85 Fe5 70.1(3) . . ?
C86 C85 Fe5 69.2(4) . . ?
C12 C85 Fe5 124.2(7) . . ?
C87 C86 C85 108.0 . . ?
C87 C86 Fe5 69.8(3) . . ?
C85 C86 Fe5 69.9(3) . . ?
C87 C86 H86 126.0 . . ?
C85 C86 H86 126.0 . . ?
Fe5 C86 H86 125.9 . . ?
C86 C87 C88 108.0 . . ?
C86 C87 Fe5 69.3(3) . . ?
C88 C87 Fe5 70.2(3) . . ?
C86 C87 H87 126.0 . . ?
C88 C87 H87 126.0 . . ?
Fe5 C87 H87 126.2 . . ?
C89 C88 C87 108.0 . . ?
C89 C88 Fe5 69.7(3) . . ?
C87 C88 Fe5 69.1(4) . . ?
C89 C88 H88 126.0 . . ?
C87 C88 H88 126.0 . . ?
Fe5 C88 H88 126.7 . . ?
C85 C89 C88 108.0 . . ?
C85 C89 Fe5 69.2(3) . . ?
C88 C89 Fe5 69.7(3) . . ?
C85 C89 H89 126.0 . . ?
C88 C89 H89 126.0 . . ?
Fe5 C89 H89 126.7 . . ?
C86 Fe5 C87 40.92(17) . . ?
C86 Fe5 C85 40.91(16) . . ?
C87 Fe5 C85 68.7(2) . . ?
C86 Fe5 C92 122.4(3) . . ?
C87 Fe5 C92 106.6(3) . . ?
C85 Fe5 C92 159.2(3) . . ?
C86 Fe5 C91 105.7(3) . . ?
C87 Fe5 C91 120.4(3) . . ?
C85 Fe5 C91 122.9(3) . . ?
C92 Fe5 C91 40.65(17) . . ?
C86 Fe5 C88 68.6(2) . . ?
C87 Fe5 C88 40.70(16) . . ?
C85 Fe5 C88 68.5(2) . . ?
C92 Fe5 C88 122.0(3) . . ?
C91 Fe5 C88 156.8(3) . . ?
C86 Fe5 C89 68.6(2) . . ?
C87 Fe5 C89 68.5(2) . . ?
C85 Fe5 C89 40.68(16) . . ?
C92 Fe5 C89 158.3(3) . . ?
C91 Fe5 C89 160.3(3) . . ?
C88 Fe5 C89 40.56(15) . . ?
C86 Fe5 C93 159.8(4) . . ?
C87 Fe5 C93 124.1(3) . . ?
C85 Fe5 C93 158.5(4) . . ?
C92 Fe5 C93 40.58(17) . . ?
C91 Fe5 C93 68.2(2) . . ?
C88 Fe5 C93 108.9(3) . . ?
C89 Fe5 C93 123.4(3) . . ?
C86 Fe5 C90 120.7(3) . . ?
C87 Fe5 C90 156.1(4) . . ?
C85 Fe5 C90 107.5(3) . . ?
C92 Fe5 C90 68.2(2) . . ?
C91 Fe5 C90 40.49(16) . . ?
C88 Fe5 C90 161.8(4) . . ?
C89 Fe5 C90 124.9(3) . . ?
C93 Fe5 C90 68.0(2) . . ?
C86 Fe5 C94 157.1(3) . . ?
C87 Fe5 C94 161.4(3) . . ?
C85 Fe5 C94 122.6(3) . . ?
C92 Fe5 C94 68.1(2) . . ?
C91 Fe5 C94 68.0(2) . . ?
C88 Fe5 C94 125.7(3) . . ?
C89 Fe5 C94 109.5(3) . . ?
C93 Fe5 C94 40.38(18) . . ?
C90 Fe5 C94 40.33(17) . . ?
C91 C90 C94 108.0 . . ?
C91 C90 Fe5 69.3(4) . . ?
C94 C90 Fe5 70.0(4) . . ?
C91 C90 H90 126.0 . . ?
C94 C90 H90 126.0 . . ?
Fe5 C90 H90 126.3 . . ?
C90 C91 C92 108.0 . . ?
C90 C91 Fe5 70.2(4) . . ?
C92 C91 Fe5 69.5(4) . . ?
C90 C91 H91 126.0 . . ?
C92 C91 H91 126.0 . . ?
Fe5 C91 H91 125.8 . . ?
C91 C92 C93 108.0 . . ?
C91 C92 Fe5 69.8(3) . . ?
C93 C92 Fe5 70.1(4) . . ?
C91 C92 H92 126.0 . . ?
C93 C92 H92 126.0 . . ?
Fe5 C92 H92 125.7 . . ?
C94 C93 C92 108.0 . . ?
C94 C93 Fe5 70.2(4) . . ?
C92 C93 Fe5 69.3(4) . . ?
C94 C93 H93 126.0 . . ?
C92 C93 H93 126.0 . . ?
Fe5 C93 H93 126.1 . . ?
C93 C94 C90 108.0 . . ?
C93 C94 Fe5 69.4(4) . . ?
C90 C94 Fe5 69.7(3) . . ?
C93 C94 H94 126.0 . . ?
C90 C94 H94 126.0 . . ?
Fe5 C94 H94 126.4 . . ?
H7 O2 H8 105(5) . . ?
C99 C95 C96 108.0 . . ?
C99 C95 C13 129.7(7) . . ?
C96 C95 C13 122.3(7) . . ?
C99 C95 Fe6 70.7(4) . . ?
C96 C95 Fe6 68.3(4) . . ?
C13 C95 Fe6 126.7(7) . . ?
C95 C96 C97 108.0 . . ?
C95 C96 Fe6 71.0(4) . . ?
C97 C96 Fe6 69.4(4) . . ?
C95 C96 H96 126.0 . . ?
C97 C96 H96 126.0 . . ?
Fe6 C96 H96 125.2 . . ?
C96 C97 C98 108.0 . . ?
C96 C97 Fe6 69.4(3) . . ?
C98 C97 Fe6 70.9(4) . . ?
C96 C97 H97 126.0 . . ?
C98 C97 H97 126.0 . . ?
Fe6 C97 H97 125.2 . . ?
C99 C98 C97 108.0 . . ?
C99 C98 Fe6 70.7(3) . . ?
C97 C98 Fe6 68.3(3) . . ?
C99 C98 H98 126.0 . . ?
C97 C98 H98 126.0 . . ?
Fe6 C98 H98 126.6 . . ?
C95 C99 C98 108.0 . . ?
C95 C99 Fe6 69.1(3) . . ?
C98 C99 Fe6 69.1(4) . . ?
C95 C99 H99 126.0 . . ?
C98 C99 H99 126.0 . . ?
Fe6 C99 H99 127.4 . . ?
C97 Fe6 C96 41.18(17) . . ?
C97 Fe6 C101 103.5(4) . . ?
C96 Fe6 C101 118.4(4) . . ?
C97 Fe6 C102 120.4(4) . . ?
C96 Fe6 C102 155.2(4) . . ?
C101 Fe6 C102 40.60(18) . . ?
C97 Fe6 C100 119.4(4) . . ?
C96 Fe6 C100 104.1(4) . . ?
C101 Fe6 C100 40.58(19) . . ?
C102 Fe6 C100 68.2(2) . . ?
C97 Fe6 C103 158.3(4) . . ?
C96 Fe6 C103 160.4(4) . . ?
C101 Fe6 C103 68.2(2) . . ?
C102 Fe6 C103 40.54(17) . . ?
C100 Fe6 C103 68.1(2) . . ?
C97 Fe6 C104 156.9(4) . . ?
C96 Fe6 C104 122.2(4) . . ?
C101 Fe6 C104 68.2(3) . . ?
C102 Fe6 C104 68.2(2) . . ?
C100 Fe6 C104 40.5(2) . . ?
C103 Fe6 C104 40.47(18) . . ?
C97 Fe6 C98 40.80(19) . . ?
C96 Fe6 C98 68.7(2) . . ?
C101 Fe6 C98 121.9(4) . . ?
C102 Fe6 C98 108.5(4) . . ?
C100 Fe6 C98 156.7(4) . . ?
C103 Fe6 C98 125.4(4) . . ?
C104 Fe6 C98 161.7(4) . . ?
C97 Fe6 C95 68.7(2) . . ?
C96 Fe6 C95 40.78(15) . . ?
C101 Fe6 C95 155.7(4) . . ?
C102 Fe6 C95 163.0(4) . . ?
C100 Fe6 C95 121.8(4) . . ?
C103 Fe6 C95 126.9(3) . . ?
C104 Fe6 C95 109.6(3) . . ?
C98 Fe6 C95 68.0(2) . . ?
C97 Fe6 C99 68.2(2) . . ?
C96 Fe6 C99 68.2(2) . . ?
C101 Fe6 C99 159.9(4) . . ?
C102 Fe6 C99 126.5(4) . . ?
C100 Fe6 C99 159.5(4) . . ?
C103 Fe6 C99 112.4(3) . . ?
C104 Fe6 C99 126.3(4) . . ?
C98 Fe6 C99 40.22(18) . . ?
C95 Fe6 C99 40.21(16) . . ?
C104 C100 C101 108.0 . . ?
C104 C100 Fe6 69.9(4) . . ?
C101 C100 Fe6 69.6(4) . . ?
C104 C100 H100 126.0 . . ?
C101 C100 H100 126.0 . . ?
Fe6 C100 H100 126.1 . . ?
C102 C101 C100 108.0 . . ?
C102 C101 Fe6 69.8(4) . . ?
C100 C101 Fe6 69.9(4) . . ?
C102 C101 H101 126.0 . . ?
C100 C101 H101 126.0 . . ?
Fe6 C101 H101 126.0 . . ?
C103 C102 C101 108.0 . . ?
C103 C102 Fe6 69.9(4) . . ?
C101 C102 Fe6 69.6(4) . . ?
C103 C102 H102 126.0 . . ?
C101 C102 H102 126.0 . . ?
Fe6 C102 H102 126.0 . . ?
C102 C103 C104 108.0 . . ?
C102 C103 Fe6 69.6(4) . . ?
C104 C103 Fe6 69.8(4) . . ?
C102 C103 H103 126.0 . . ?
C104 C103 H103 126.0 . . ?
Fe6 C103 H103 126.2 . . ?
C100 C104 C103 108.0 . . ?
C100 C104 Fe6 69.6(4) . . ?
C103 C104 Fe6 69.7(4) . . ?
C100 C104 H104 126.0 . . ?
C103 C104 H104 126.0 . . ?
Fe6 C104 H104 126.3 . . ?
C4 C5 C21 126.3(11) . . ?
C4 C5 C6 120.0(12) . . ?
C21 C5 C6 112.7(9) . . ?
C106 C105 C109 108.0 . . ?
C106 C105 C17 126.6(7) . . ?
C109 C105 C17 125.4(7) . . ?
C106 C105 Fe7 68.8(3) . . ?
C109 C105 Fe7 69.7(3) . . ?
C17 C105 Fe7 128.0(7) . . ?
C105 C106 C107 108.0 . . ?
C105 C106 Fe7 70.5(3) . . ?
C107 C106 Fe7 68.8(3) . . ?
C105 C106 H106 126.0 . . ?
C107 C106 H106 126.0 . . ?
Fe7 C106 H106 126.2 . . ?
C108 C107 C106 108.0 . . ?
C108 C107 Fe7 69.9(4) . . ?
C106 C107 Fe7 70.2(3) . . ?
C108 C107 H107 126.0 . . ?
C106 C107 H107 126.0 . . ?
Fe7 C107 H107 125.5 . . ?
C109 C108 C107 108.0 . . ?
C109 C108 Fe7 70.6(3) . . ?
C107 C108 Fe7 69.0(3) . . ?
C109 C108 H108 126.0 . . ?
C107 C108 H108 126.0 . . ?
Fe7 C108 H108 126.0 . . ?
C108 C109 C105 108.0 . . ?
C108 C109 Fe7 68.7(3) . . ?
C105 C109 Fe7 69.9(3) . . ?
C108 C109 H109 126.0 . . ?
C105 C109 H109 126.0 . . ?
Fe7 C109 H109 126.9 . . ?
C107 Fe7 C108 41.10(17) . . ?
C107 Fe7 C106 41.04(16) . . ?
C108 Fe7 C106 68.9(2) . . ?
C107 Fe7 C112 106.6(3) . . ?
C108 Fe7 C112 120.4(4) . . ?
C106 Fe7 C112 124.4(4) . . ?
C107 Fe7 C109 68.7(2) . . ?
C108 Fe7 C109 40.71(17) . . ?
C106 Fe7 C109 68.4(2) . . ?
C112 Fe7 C109 156.1(4) . . ?
C107 Fe7 C111 119.7(4) . . ?
C108 Fe7 C111 155.2(4) . . ?
C106 Fe7 C111 107.0(4) . . ?
C112 Fe7 C111 40.4(2) . . ?
C109 Fe7 C111 162.5(4) . . ?
C107 Fe7 C105 68.7(2) . . ?
C108 Fe7 C105 68.4(2) . . ?
C106 Fe7 C105 40.61(16) . . ?
C112 Fe7 C105 161.8(4) . . ?
C109 Fe7 C105 40.42(16) . . ?
C111 Fe7 C105 125.3(4) . . ?
C107 Fe7 C113 124.8(4) . . ?
C108 Fe7 C113 108.0(4) . . ?
C106 Fe7 C113 161.7(4) . . ?
C112 Fe7 C113 40.37(18) . . ?
C109 Fe7 C113 121.8(4) . . ?
C111 Fe7 C113 67.8(2) . . ?
C105 Fe7 C113 156.6(4) . . ?
C107 Fe7 C110 155.1(4) . . ?
C108 Fe7 C110 162.9(4) . . ?
C106 Fe7 C110 120.6(4) . . ?
C112 Fe7 C110 67.8(3) . . ?
C109 Fe7 C110 126.2(4) . . ?
C111 Fe7 C110 40.3(2) . . ?
C105 Fe7 C110 108.6(4) . . ?
C113 Fe7 C110 67.7(2) . . ?
C107 Fe7 C114 162.3(4) . . ?
C108 Fe7 C114 125.9(4) . . ?
C106 Fe7 C114 156.0(4) . . ?
C112 Fe7 C114 67.7(2) . . ?
C109 Fe7 C114 109.2(4) . . ?
C111 Fe7 C114 67.7(3) . . ?
C105 Fe7 C114 121.9(3) . . ?
C113 Fe7 C114 40.20(17) . . ?
C110 Fe7 C114 40.18(19) . . ?
C114 C110 C111 108.0 . . ?
C114 C110 Fe7 70.1(4) . . ?
C111 C110 Fe7 69.5(4) . . ?
C114 C110 H110 126.0 . . ?
C111 C110 H110 126.0 . . ?
Fe7 C110 H110 126.0 . . ?
C112 C111 C110 108.0 . . ?
C112 C111 Fe7 69.7(4) . . ?
C110 C111 Fe7 70.2(4) . . ?
C112 C111 H111 126.0 . . ?
C110 C111 H111 126.0 . . ?
Fe7 C111 H111 125.6 . . ?
C111 C112 C113 108.0 . . ?
C111 C112 Fe7 69.8(4) . . ?
C113 C112 Fe7 70.2(4) . . ?
C111 C112 H112 126.0 . . ?
C113 C112 H112 126.0 . . ?
Fe7 C112 H112 125.6 . . ?
C112 C113 C114 108.0 . . ?
C112 C113 Fe7 69.5(4) . . ?
C114 C113 Fe7 70.2(4) . . ?
C112 C113 H113 126.0 . . ?
C114 C113 H113 126.0 . . ?
Fe7 C113 H113 125.9 . . ?
C110 C114 C113 108.0 . . ?
C110 C114 Fe7 69.7(4) . . ?
C113 C114 Fe7 69.6(4) . . ?
C110 C114 H114 126.0 . . ?
C113 C114 H114 126.0 . . ?
Fe7 C114 H114 126.2 . . ?
C3 C2 C1 105.9(11) . . ?
C3 C2 C45 132.7(12) . . ?
C1 C2 C45 121.4(11) . . ?
C116 C115 C119 108.0 . . ?
C116 C115 C18 121.1(7) . . ?
C119 C115 C18 130.2(7) . . ?
C116 C115 Fe8 69.5(3) . . ?
C119 C115 Fe8 69.7(4) . . ?
C18 C115 Fe8 134.0(7) . . ?
C115 C116 C117 108.0 . . ?
C115 C116 Fe8 70.3(3) . . ?
C117 C116 Fe8 69.3(4) . . ?
C115 C116 H116 126.0 . . ?
C117 C116 H116 126.0 . . ?
Fe8 C116 H116 126.0 . . ?
C118 C117 C116 108.0 . . ?
C118 C117 Fe8 69.8(4) . . ?
C116 C117 Fe8 70.3(4) . . ?
C118 C117 H117 126.0 . . ?
C116 C117 H117 126.0 . . ?
Fe8 C117 H117 125.5 . . ?
C117 C118 C119 108.0 . . ?
C117 C118 Fe8 69.6(3) . . ?
C119 C118 Fe8 70.4(3) . . ?
C117 C118 H118 126.0 . . ?
C119 C118 H118 126.0 . . ?
Fe8 C118 H118 125.6 . . ?
C118 C119 C115 108.0 . . ?
C118 C119 Fe8 69.2(3) . . ?
C115 C119 Fe8 70.1(4) . . ?
C118 C119 H119 126.0 . . ?
C115 C119 H119 126.0 . . ?
Fe8 C119 H119 126.2 . . ?
C123 Fe8 C122 40.72(18) . . ?
C123 Fe8 C124 40.70(17) . . ?
C122 Fe8 C124 68.5(2) . . ?
C123 Fe8 C117 158.3(4) . . ?
C122 Fe8 C117 120.0(3) . . ?
C124 Fe8 C117 156.5(4) . . ?
C123 Fe8 C121 68.4(2) . . ?
C122 Fe8 C121 40.65(17) . . ?
C124 Fe8 C121 68.4(2) . . ?
C117 Fe8 C121 103.0(3) . . ?
C123 Fe8 C120 68.4(2) . . ?
C122 Fe8 C120 68.4(2) . . ?
C124 Fe8 C120 40.63(19) . . ?
C117 Fe8 C120 118.8(4) . . ?
C121 Fe8 C120 40.59(18) . . ?
C123 Fe8 C118 125.3(4) . . ?
C122 Fe8 C118 107.6(4) . . ?
C124 Fe8 C118 162.5(4) . . ?
C117 Fe8 C118 40.59(17) . . ?
C121 Fe8 C118 120.6(4) . . ?
C120 Fe8 C118 155.5(4) . . ?
C123 Fe8 C116 161.2(4) . . ?
C122 Fe8 C116 154.9(3) . . ?
C124 Fe8 C116 123.0(4) . . ?
C117 Fe8 C116 40.49(16) . . ?
C121 Fe8 C116 118.6(3) . . ?
C120 Fe8 C116 104.8(4) . . ?
C118 Fe8 C116 68.0(2) . . ?
C123 Fe8 C119 112.5(3) . . ?
C122 Fe8 C119 126.0(4) . . ?
C124 Fe8 C119 127.2(3) . . ?
C117 Fe8 C119 68.0(2) . . ?
C121 Fe8 C119 158.8(4) . . ?
C120 Fe8 C119 160.5(4) . . ?
C118 Fe8 C119 40.40(17) . . ?
C116 Fe8 C119 67.75(19) . . ?
C123 Fe8 C115 127.6(3) . . ?
C122 Fe8 C115 163.1(4) . . ?
C124 Fe8 C115 110.7(3) . . ?
C117 Fe8 C115 67.88(19) . . ?
C121 Fe8 C115 156.0(4) . . ?
C120 Fe8 C115 122.7(4) . . ?
C118 Fe8 C115 67.82(19) . . ?
C116 Fe8 C115 40.24(15) . . ?
C119 Fe8 C115 40.19(15) . . ?
C124 C120 C121 108.0 . . ?
C124 C120 Fe8 69.5(4) . . ?
C121 C120 Fe8 69.7(4) . . ?
C124 C120 H120 126.0 . . ?
C121 C120 H120 126.0 . . ?
Fe8 C120 H120 126.4 . . ?
C120 C121 C122 108.0 . . ?
C120 C121 Fe8 69.7(4) . . ?
C122 C121 Fe8 69.5(4) . . ?
C120 C121 H121 126.0 . . ?
C122 C121 H121 126.0 . . ?
Fe8 C121 H121 126.3 . . ?
C123 C122 C121 108.0 . . ?
C123 C122 Fe8 69.6(4) . . ?
C121 C122 Fe8 69.8(4) . . ?
C123 C122 H122 126.0 . . ?
C121 C122 H122 126.0 . . ?
Fe8 C122 H122 126.2 . . ?
C122 C123 C124 108.0 . . ?
C122 C123 Fe8 69.7(4) . . ?
C124 C123 Fe8 69.8(4) . . ?
C122 C123 H123 126.0 . . ?
C124 C123 H123 126.0 . . ?
Fe8 C123 H123 126.1 . . ?
C120 C124 C123 108.0 . . ?
C120 C124 Fe8 69.8(4) . . ?
C123 C124 Fe8 69.5(4) . . ?
C120 C124 H124 126.0 . . ?
C123 C124 H124 126.0 . . ?
Fe8 C124 H124 126.2 . . ?
Cl6 C3CC Cl5 107(2) . . ?
Cl6 C3CC H3C1 110.3 . . ?
Cl5 C3CC H3C1 109.5 . . ?
Cl6 C3CC H3C2 110.5 . . ?
Cl5 C3CC H3C2 110.7 . . ?
H3C1 C3CC H3C2 108.5 . . ?
Cl5' C3C' Cl6' 106(2) . . ?
Cl5' C3C' H3C3 111.0 . . ?
Cl6' C3C' H3C3 110.7 . . ?
Cl5' C3C' H3C4 109.6 . . ?
Cl6' C3C' H3C4 110.8 . . ?
H3C3 C3C' H3C4 108.7 . . ?
Cl1 C1CC Cl2 113.8(18) . . ?
Cl1 C1CC H1C1 108.8 . . ?
Cl2 C1CC H1C1 108.8 . . ?
Cl1 C1CC H1C2 108.8 . . ?
Cl2 C1CC H1C2 108.8 . . ?
H1C1 C1CC H1C2 107.7 . . ?
Cl4 C2CC Cl3 111(2) . . ?
Cl4 C2CC H2C1 109.5 . . ?
Cl3 C2CC H2C1 109.5 . . ?
Cl4 C2CC H2C2 109.5 . . ?
Cl3 C2CC H2C2 109.5 . . ?
H2C1 C2CC H2C2 108.1 . . ?
Cl3' C2C' Cl4' 101(3) . . ?
Cl3' C2C' H2C3 111.6 . . ?
Cl4' C2C' H2C3 111.6 . . ?
Cl3' C2C' H2C4 111.7 . . ?
Cl4' C2C' H2C4 111.7 . . ?
H2C3 C2C' H2C4 109.4 . . ?
Cl8 C4CC Cl7 106.5(19) . . ?
Cl8 C4CC H4C1 110.4 . . ?
Cl7 C4CC H4C1 110.4 . . ?
Cl8 C4CC H4C2 110.4 . . ?
Cl7 C4CC H4C2 110.4 . . ?
H4C1 C4CC H4C2 108.6 . . ?
N1 C1 C2 113.8(11) . . ?
N1 C1 C20 116.4(11) . . ?
C2 C1 C20 129.6(11) . . ?
Cl10 C5CC Cl9 113(3) . . ?
Cl10 C5CC H5C1 108.9 . . ?
Cl9 C5CC H5C1 109.0 . . ?
Cl10 C5CC H5C2 109.0 . . ?
Cl9 C5CC H5C2 108.9 . . ?
H5C1 C5CC H5C2 107.8 . . ?
Cl1A C5C' Cl9' 109(3) . . ?
Cl1A C5C' H5C3 110.0 . . ?
Cl9' C5C' H5C3 110.0 . . ?
Cl1A C5C' H5C4 110.0 . . ?
Cl9' C5C' H5C4 110.0 . . ?
H5C3 C5C' H5C4 108.4 . . ?
C2 C3 C4 104.6(11) . . ?
C2 C3 C55 132.7(11) . . ?
C4 C3 C55 122.6(10) . . ?
Cl12 C6CC Cl11 109(3) . . ?
Cl12 C6CC H6C1 109.9 . . ?
Cl11 C6CC H6C1 109.9 . . ?
Cl12 C6CC H6C2 109.9 . . ?
Cl11 C6CC H6C2 109.9 . . ?
H6C1 C6CC H6C2 108.3 . . ?
Cl1C C6C' Cl1B 103(2) . . ?
Cl1C C6C' H6C3 111.2 . . ?
Cl1B C6C' H6C3 111.1 . . ?
Cl1C C6C' H6C4 111.2 . . ?
Cl1B C6C' H6C4 111.2 . . ?
H6C3 C6C' H6C4 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C6 C7 C8 -1.1(14) . . . . ?
C5 C6 C7 C8 177.1(12) . . . . ?
N2 C6 C7 C65' 178.3(13) . . . . ?
C5 C6 C7 C65' -4(2) . . . . ?
N2 C6 C7 C65 -179.0(14) . . . . ?
C5 C6 C7 C65 -1(2) . . . . ?
C6 C7 C8 C9 5.4(13) . . . . ?
C65' C7 C8 C9 -173.9(15) . . . . ?
C65 C7 C8 C9 -177.0(16) . . . . ?
C6 C7 C8 C75 -172.9(13) . . . . ?
C65' C7 C8 C75 8(3) . . . . ?
C65 C7 C8 C75 5(3) . . . . ?
C7 C8 C9 C10 161.8(12) . . . . ?
C75 C8 C9 C10 -20(2) . . . . ?
C7 C8 C9 N2 -8.3(14) . . . . ?
C75 C8 C9 N2 170.3(10) . . . . ?
N3 C11 C12 C13 3.3(14) . . . . ?
C10 C11 C12 C13 -170.2(12) . . . . ?
N3 C11 C12 C85 -177.2(10) . . . . ?
C10 C11 C12 C85 9.3(18) . . . . ?
C11 C12 C13 C14 -8.8(13) . . . . ?
C85 C12 C13 C14 171.8(12) . . . . ?
C11 C12 C13 C95 170.2(12) . . . . ?
C85 C12 C13 C95 -9(2) . . . . ?
C12 C13 C14 C15 -155.0(14) . . . . ?
C95 C13 C14 C15 26(2) . . . . ?
C12 C13 C14 N3 11.9(14) . . . . ?
C95 C13 C14 N3 -167.3(10) . . . . ?
N4 C16 C17 C18 -2.6(14) . . . . ?
C15 C16 C17 C18 176.7(13) . . . . ?
N4 C16 C17 C105 -177.8(12) . . . . ?
C15 C16 C17 C105 1(2) . . . . ?
C105 C17 C18 C19 -179.4(12) . . . . ?
C16 C17 C18 C19 5.7(13) . . . . ?
C105 C17 C18 C115 8(2) . . . . ?
C16 C17 C18 C115 -166.6(12) . . . . ?
C17 C18 C19 C20 161.2(13) . . . . ?
C115 C18 C19 C20 -26(2) . . . . ?
C17 C18 C19 N4 -7.3(14) . . . . ?
C115 C18 C19 N4 165.8(11) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C5 C21 C22 C23 176.4(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C5 C21 C26 C25 -176.3(8) . . . . ?
N2 C9 C10 C27 164.0(10) . . . . ?
C8 C9 C10 C27 -6(2) . . . . ?
N2 C9 C10 C11 -1.6(15) . . . . ?
C8 C9 C10 C11 -171.2(12) . . . . ?
N3 C11 C10 C9 83.4(15) . . . . ?
C12 C11 C10 C9 -103.4(14) . . . . ?
N3 C11 C10 C27 -84.6(12) . . . . ?
C12 C11 C10 C27 88.6(14) . . . . ?
C9 C10 C27 C28 -44.7(15) . . . . ?
C11 C10 C27 C28 121.6(9) . . . . ?
C9 C10 C27 C32 141.5(10) . . . . ?
C11 C10 C27 C32 -52.2(11) . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C10 C27 C28 C29 -173.9(10) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C10 C27 C32 C31 173.7(10) . . . . ?
N3 C14 C15 C16 7.2(17) . . . . ?
C13 C14 C15 C16 173.3(12) . . . . ?
N3 C14 C15 C33 -159.3(11) . . . . ?
C13 C14 C15 C33 7(2) . . . . ?
N4 C16 C15 C14 -86.3(15) . . . . ?
C17 C16 C15 C14 94.4(16) . . . . ?
N4 C16 C15 C33 81.4(14) . . . . ?
C17 C16 C15 C33 -97.9(14) . . . . ?
C14 C15 C33 C34 41.7(15) . . . . ?
C16 C15 C33 C34 -125.0(10) . . . . ?
C14 C15 C33 C38 -135.9(11) . . . . ?
C16 C15 C33 C38 57.5(13) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C15 C33 C34 C35 -177.6(9) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C15 C33 C38 C37 177.5(10) . . . . ?
N4 C19 C20 C39 168.6(10) . . . . ?
C18 C19 C20 C39 1(2) . . . . ?
N4 C19 C20 C1 0.6(18) . . . . ?
C18 C19 C20 C1 -167.2(12) . . . . ?
C19 C20 C39 C40 128.9(11) . . . . ?
C1 C20 C39 C40 -62.6(11) . . . . ?
C19 C20 C39 C44 -50.1(15) . . . . ?
C1 C20 C39 C44 118.4(9) . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C20 C39 C40 C41 -179.0(9) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C20 C39 C44 C43 179.0(9) . . . . ?
C5 C4 N1 C1 159.5(11) . . . . ?
C3 C4 N1 C1 -8.1(13) . . . . ?
C49 C45 C46 C47 0.0 . . . . ?
C2 C45 C46 C47 177.5(12) . . . . ?
Fe1 C45 C46 C47 -59.6(4) . . . . ?
C49 C45 C46 Fe1 59.6(4) . . . . ?
C2 C45 C46 Fe1 -123.0(10) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
Fe1 C46 C47 C48 -58.8(4) . . . . ?
C45 C46 C47 Fe1 58.8(4) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
Fe1 C47 C48 C49 -58.4(4) . . . . ?
C46 C47 C48 Fe1 58.4(4) . . . . ?
C47 C48 C49 C45 0.0 . . . . ?
Fe1 C48 C49 C45 -59.0(3) . . . . ?
C47 C48 C49 Fe1 59.0(3) . . . . ?
C46 C45 C49 C48 0.0 . . . . ?
C2 C45 C49 C48 -177.7(11) . . . . ?
Fe1 C45 C49 C48 59.8(3) . . . . ?
C46 C45 C49 Fe1 -59.8(3) . . . . ?
C2 C45 C49 Fe1 122.6(9) . . . . ?
C54 C50 C51 C52 0.0 . . . . ?
Fe1 C50 C51 C52 59.3(4) . . . . ?
C54 C50 C51 Fe1 -59.3(4) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
Fe1 C51 C52 C53 59.4(4) . . . . ?
C50 C51 C52 Fe1 -59.4(4) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
Fe1 C52 C53 C54 59.7(4) . . . . ?
C51 C52 C53 Fe1 -59.7(4) . . . . ?
C51 C50 C54 C53 0.0 . . . . ?
Fe1 C50 C54 C53 -59.6(4) . . . . ?
C51 C50 C54 Fe1 59.6(4) . . . . ?
C52 C53 C54 C50 0.0 . . . . ?
Fe1 C53 C54 C50 59.9(4) . . . . ?
C52 C53 C54 Fe1 -59.9(4) . . . . ?
C7 C6 N2 C9 -3.9(13) . . . . ?
C5 C6 N2 C9 177.6(9) . . . . ?
C10 C9 N2 C6 -164.3(10) . . . . ?
C8 C9 N2 C6 7.4(13) . . . . ?
C59 C55 C56 C57 0.0 . . . . ?
C3 C55 C56 C57 -178.3(10) . . . . ?
Fe2 C55 C56 C57 61.2(3) . . . . ?
C59 C55 C56 Fe2 -61.2(3) . . . . ?
C3 C55 C56 Fe2 120.5(9) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
Fe2 C56 C57 C58 61.1(3) . . . . ?
C55 C56 C57 Fe2 -61.1(3) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
Fe2 C57 C58 C59 58.7(3) . . . . ?
C56 C57 C58 Fe2 -58.7(3) . . . . ?
C56 C55 C59 C58 0.0 . . . . ?
C3 C55 C59 C58 178.1(10) . . . . ?
Fe2 C55 C59 C58 -58.9(3) . . . . ?
C56 C55 C59 Fe2 58.9(3) . . . . ?
C3 C55 C59 Fe2 -123.0(9) . . . . ?
C57 C58 C59 C55 0.0 . . . . ?
Fe2 C58 C59 C55 57.4(3) . . . . ?
C57 C58 C59 Fe2 -57.4(3) . . . . ?
C64 C60 C61 C62 0.0 . . . . ?
Fe2 C60 C61 C62 -60.6(3) . . . . ?
C64 C60 C61 Fe2 60.6(3) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
Fe2 C61 C62 C63 -59.9(3) . . . . ?
C60 C61 C62 Fe2 59.9(3) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
Fe2 C62 C63 C64 -58.7(3) . . . . ?
C61 C62 C63 Fe2 58.7(3) . . . . ?
C61 C60 C64 C63 0.0 . . . . ?
Fe2 C60 C64 C63 59.9(3) . . . . ?
C61 C60 C64 Fe2 -59.9(3) . . . . ?
C62 C63 C64 C60 0.0 . . . . ?
Fe2 C63 C64 C60 -58.8(4) . . . . ?
C62 C63 C64 Fe2 58.8(4) . . . . ?
C12 C11 N3 C14 4.2(13) . . . . ?
C10 C11 N3 C14 178.4(10) . . . . ?
C15 C14 N3 C11 159.9(11) . . . . ?
C13 C14 N3 C11 -9.5(13) . . . . ?
C74 C70 C71 C72 0.0 . . . . ?
Fe3 C70 C71 C72 -60.0(5) . . . . ?
C74 C70 C71 Fe3 60.0(5) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
Fe3 C71 C72 C73 -60.6(5) . . . . ?
C70 C71 C72 Fe3 60.6(5) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
Fe3 C72 C73 C74 -60.2(5) . . . . ?
C71 C72 C73 Fe3 60.2(5) . . . . ?
C71 C70 C74 C73 0.0 . . . . ?
Fe3 C70 C74 C73 59.2(4) . . . . ?
C71 C70 C74 Fe3 -59.2(4) . . . . ?
C72 C73 C74 C70 0.0 . . . . ?
Fe3 C73 C74 C70 -59.3(5) . . . . ?
C72 C73 C74 Fe3 59.3(5) . . . . ?
C8 C7 C65 C66 -5(3) . . . . ?
C6 C7 C65 C66 172.6(14) . . . . ?
C65' C7 C65 C66 -128(40) . . . . ?
C8 C7 C65 C69 173.9(16) . . . . ?
C6 C7 C65 C69 -9(2) . . . . ?
C65' C7 C65 C69 50(39) . . . . ?
C8 C7 C65 Fe3 85(3) . . . . ?
C6 C7 C65 Fe3 -98(2) . . . . ?
C65' C7 C65 Fe3 -38(38) . . . . ?
C69 C65 C66 C67 0.0 . . . . ?
C7 C65 C66 C67 179(2) . . . . ?
Fe3 C65 C66 C67 59.3(5) . . . . ?
C69 C65 C66 Fe3 -59.3(5) . . . . ?
C7 C65 C66 Fe3 119(2) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
Fe3 C66 C67 C68 59.4(6) . . . . ?
C65 C66 C67 Fe3 -59.4(6) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
Fe3 C67 C68 C69 59.3(5) . . . . ?
C66 C67 C68 Fe3 -59.3(5) . . . . ?
C67 C68 C69 C65 0.0 . . . . ?
Fe3 C68 C69 C65 59.2(5) . . . . ?
C67 C68 C69 Fe3 -59.2(5) . . . . ?
C66 C65 C69 C68 0.0 . . . . ?
C7 C65 C69 C68 -179(2) . . . . ?
Fe3 C65 C69 C68 -59.3(4) . . . . ?
C66 C65 C69 Fe3 59.3(4) . . . . ?
C7 C65 C69 Fe3 -119(2) . . . . ?
C8 C7 C65' C66' 10(2) . . . . ?
C6 C7 C65' C66' -169.0(12) . . . . ?
C65 C7 C65' C66' 69(39) . . . . ?
C8 C7 C65' C69' -165.5(14) . . . . ?
C6 C7 C65' C69' 15(2) . . . . ?
C65 C7 C65' C69' -107(40) . . . . ?
C8 C7 C65' Fe3' 103(2) . . . . ?
C6 C7 C65' Fe3' -76(2) . . . . ?
C65 C7 C65' Fe3' 161(41) . . . . ?
C69' C65' C66' C67' 0.0 . . . . ?
C7 C65' C66' C67' -176.4(17) . . . . ?
Fe3' C65' C66' C67' 58.9(5) . . . . ?
C69' C65' C66' Fe3' -58.9(4) . . . . ?
C7 C65' C66' Fe3' 124.7(16) . . . . ?
C65' C66' C67' C68' 0.0 . . . . ?
Fe3' C66' C67' C68' 59.0(5) . . . . ?
C65' C66' C67' Fe3' -59.0(5) . . . . ?
C66' C67' C68' C69' 0.0 . . . . ?
Fe3' C67' C68' C69' 59.4(4) . . . . ?
C66' C67' C68' Fe3' -59.4(4) . . . . ?
C67' C68' C69' C65' 0.0 . . . . ?
Fe3' C68' C69' C65' 59.6(4) . . . . ?
C67' C68' C69' Fe3' -59.6(4) . . . . ?
C66' C65' C69' C68' 0.0 . . . . ?
C7 C65' C69' C68' 176.4(17) . . . . ?
Fe3' C65' C69' C68' -59.3(4) . . . . ?
C66' C65' C69' Fe3' 59.3(4) . . . . ?
C7 C65' C69' Fe3' -124.3(16) . . . . ?
C74' C70' C71' C72' 0.0 . . . . ?
Fe3' C70' C71' C72' -58.7(4) . . . . ?
C74' C70' C71' Fe3' 58.7(4) . . . . ?
C70' C71' C72' C73' 0.0 . . . . ?
Fe3' C71' C72' C73' -59.4(5) . . . . ?
C70' C71' C72' Fe3' 59.4(5) . . . . ?
C71' C72' C73' C74' 0.0 . . . . ?
Fe3' C72' C73' C74' -59.9(5) . . . . ?
C71' C72' C73' Fe3' 59.9(5) . . . . ?
C72' C73' C74' C70' 0.0 . . . . ?
Fe3' C73' C74' C70' -59.6(5) . . . . ?
C72' C73' C74' Fe3' 59.6(5) . . . . ?
C71' C70' C74' C73' 0.0 . . . . ?
Fe3' C70' C74' C73' 58.8(4) . . . . ?
C71' C70' C74' Fe3' -58.8(4) . . . . ?
C15 C16 N4 C19 178.8(11) . . . . ?
C17 C16 N4 C19 -1.9(15) . . . . ?
C20 C19 N4 C16 -164.5(12) . . . . ?
C18 C19 N4 C16 5.7(14) . . . . ?
C7 C8 C75 C76 142.0(13) . . . . ?
C9 C8 C75 C76 -36.1(16) . . . . ?
C7 C8 C75 C79 -49(2) . . . . ?
C9 C8 C75 C79 133.0(11) . . . . ?
C7 C8 C75 Fe4 52.3(19) . . . . ?
C9 C8 C75 Fe4 -125.8(11) . . . . ?
C79 C75 C76 C77 0.0 . . . . ?
C8 C75 C76 C77 171.3(11) . . . . ?
Fe4 C75 C76 C77 -59.7(4) . . . . ?
C79 C75 C76 Fe4 59.7(4) . . . . ?
C8 C75 C76 Fe4 -129.0(10) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
Fe4 C76 C77 C78 -59.9(4) . . . . ?
C75 C76 C77 Fe4 59.9(4) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
Fe4 C77 C78 C79 -59.4(4) . . . . ?
C76 C77 C78 Fe4 59.4(4) . . . . ?
C77 C78 C79 C75 0.0 . . . . ?
Fe4 C78 C79 C75 -59.0(4) . . . . ?
C77 C78 C79 Fe4 59.0(4) . . . . ?
C76 C75 C79 C78 0.0 . . . . ?
C8 C75 C79 C78 -170.1(13) . . . . ?
Fe4 C75 C79 C78 59.2(4) . . . . ?
C76 C75 C79 Fe4 -59.2(4) . . . . ?
C8 C75 C79 Fe4 130.7(11) . . . . ?
C84 C80 C81 C82 0.0 . . . . ?
Fe4 C80 C81 C82 60.0(5) . . . . ?
C84 C80 C81 Fe4 -60.0(5) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
Fe4 C81 C82 C83 59.6(5) . . . . ?
C80 C81 C82 Fe4 -59.6(5) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
Fe4 C82 C83 C84 58.7(5) . . . . ?
C81 C82 C83 Fe4 -58.7(5) . . . . ?
C82 C83 C84 C80 0.0 . . . . ?
Fe4 C83 C84 C80 58.5(5) . . . . ?
C82 C83 C84 Fe4 -58.5(5) . . . . ?
C81 C80 C84 C83 0.0 . . . . ?
Fe4 C80 C84 C83 -59.3(5) . . . . ?
C81 C80 C84 Fe4 59.3(5) . . . . ?
C13 C12 C85 C89 13.8(18) . . . . ?
C11 C12 C85 C89 -165.6(9) . . . . ?
C13 C12 C85 C86 -163.3(12) . . . . ?
C11 C12 C85 C86 17.3(14) . . . . ?
C13 C12 C85 Fe5 -76.3(15) . . . . ?
C11 C12 C85 Fe5 104.3(11) . . . . ?
C89 C85 C86 C87 0.0 . . . . ?
C12 C85 C86 C87 177.6(10) . . . . ?
Fe5 C85 C86 C87 59.7(3) . . . . ?
C89 C85 C86 Fe5 -59.7(3) . . . . ?
C12 C85 C86 Fe5 117.9(9) . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
Fe5 C86 C87 C88 59.7(3) . . . . ?
C85 C86 C87 Fe5 -59.7(3) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
Fe5 C87 C88 C89 59.1(3) . . . . ?
C86 C87 C88 Fe5 -59.1(3) . . . . ?
C86 C85 C89 C88 0.0 . . . . ?
C12 C85 C89 C88 -177.5(10) . . . . ?
Fe5 C85 C89 C88 -59.1(3) . . . . ?
C86 C85 C89 Fe5 59.1(3) . . . . ?
C12 C85 C89 Fe5 -118.4(9) . . . . ?
C87 C88 C89 C85 0.0 . . . . ?
Fe5 C88 C89 C85 58.7(3) . . . . ?
C87 C88 C89 Fe5 -58.7(3) . . . . ?
C94 C90 C91 C92 0.0 . . . . ?
Fe5 C90 C91 C92 -59.5(4) . . . . ?
C94 C90 C91 Fe5 59.5(4) . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
Fe5 C91 C92 C93 -59.9(4) . . . . ?
C90 C91 C92 Fe5 59.9(4) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
Fe5 C92 C93 C94 -59.8(3) . . . . ?
C91 C92 C93 Fe5 59.8(3) . . . . ?
C92 C93 C94 C90 0.0 . . . . ?
Fe5 C93 C94 C90 -59.2(4) . . . . ?
C92 C93 C94 Fe5 59.2(4) . . . . ?
C91 C90 C94 C93 0.0 . . . . ?
Fe5 C90 C94 C93 59.1(4) . . . . ?
C91 C90 C94 Fe5 -59.1(4) . . . . ?
C12 C13 C95 C99 36.0(19) . . . . ?
C14 C13 C95 C99 -145.2(10) . . . . ?
C12 C13 C95 C96 -144.5(13) . . . . ?
C14 C13 C95 C96 34.3(14) . . . . ?
C12 C13 C95 Fe6 -58.8(18) . . . . ?
C14 C13 C95 Fe6 120.0(10) . . . . ?
C99 C95 C96 C97 0.0 . . . . ?
C13 C95 C96 C97 -179.6(10) . . . . ?
Fe6 C95 C96 C97 59.8(4) . . . . ?
C99 C95 C96 Fe6 -59.8(4) . . . . ?
C13 C95 C96 Fe6 120.7(9) . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
Fe6 C96 C97 C98 60.7(4) . . . . ?
C95 C96 C97 Fe6 -60.7(4) . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
Fe6 C97 C98 C99 59.8(3) . . . . ?
C96 C97 C98 Fe6 -59.8(3) . . . . ?
C96 C95 C99 C98 0.0 . . . . ?
C13 C95 C99 C98 179.5(11) . . . . ?
Fe6 C95 C99 C98 -58.2(4) . . . . ?
C96 C95 C99 Fe6 58.2(4) . . . . ?
C13 C95 C99 Fe6 -122.2(10) . . . . ?
C97 C98 C99 C95 0.0 . . . . ?
Fe6 C98 C99 C95 58.3(3) . . . . ?
C97 C98 C99 Fe6 -58.3(3) . . . . ?
C104 C100 C101 C102 0.0 . . . . ?
Fe6 C100 C101 C102 -59.6(4) . . . . ?
C104 C100 C101 Fe6 59.6(4) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
Fe6 C101 C102 C103 -59.6(4) . . . . ?
C100 C101 C102 Fe6 59.6(4) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
Fe6 C102 C103 C104 -59.4(4) . . . . ?
C101 C102 C103 Fe6 59.5(4) . . . . ?
C101 C100 C104 C103 0.0 . . . . ?
Fe6 C100 C104 C103 59.4(4) . . . . ?
C101 C100 C104 Fe6 -59.4(4) . . . . ?
C102 C103 C104 C100 0.0 . . . . ?
Fe6 C103 C104 C100 -59.3(4) . . . . ?
C102 C103 C104 Fe6 59.3(4) . . . . ?
N1 C4 C5 C21 -157.1(11) . . . . ?
C3 C4 C5 C21 7(2) . . . . ?
N1 C4 C5 C6 10.7(17) . . . . ?
C3 C4 C5 C6 174.8(12) . . . . ?
C22 C21 C5 C4 39.7(15) . . . . ?
C26 C21 C5 C4 -144.0(11) . . . . ?
C22 C21 C5 C6 -128.9(9) . . . . ?
C26 C21 C5 C6 47.5(11) . . . . ?
N2 C6 C5 C4 -86.3(14) . . . . ?
C7 C6 C5 C4 95.5(16) . . . . ?
N2 C6 C5 C21 83.0(13) . . . . ?
C7 C6 C5 C21 -95.1(14) . . . . ?
C18 C17 C105 C106 18.7(19) . . . . ?
C16 C17 C105 C106 -167.5(10) . . . . ?
C18 C17 C105 C109 -159.9(12) . . . . ?
C16 C17 C105 C109 13.9(16) . . . . ?
C18 C17 C105 Fe7 109.3(13) . . . . ?
C16 C17 C105 Fe7 -76.9(15) . . . . ?
C109 C105 C106 C107 0.0 . . . . ?
C17 C105 C106 C107 -178.8(11) . . . . ?
Fe7 C105 C106 C107 58.8(3) . . . . ?
C109 C105 C106 Fe7 -58.8(3) . . . . ?
C17 C105 C106 Fe7 122.4(10) . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
Fe7 C106 C107 C108 59.9(3) . . . . ?
C105 C106 C107 Fe7 -59.9(3) . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
Fe7 C107 C108 C109 60.1(3) . . . . ?
C106 C107 C108 Fe7 -60.1(3) . . . . ?
C107 C108 C109 C105 0.0 . . . . ?
Fe7 C108 C109 C105 59.1(3) . . . . ?
C107 C108 C109 Fe7 -59.1(3) . . . . ?
C106 C105 C109 C108 0.0 . . . . ?
C17 C105 C109 C108 178.8(11) . . . . ?
Fe7 C105 C109 C108 -58.3(3) . . . . ?
C106 C105 C109 Fe7 58.3(3) . . . . ?
C17 C105 C109 Fe7 -122.9(10) . . . . ?
C114 C110 C111 C112 0.0 . . . . ?
Fe7 C110 C111 C112 -59.7(4) . . . . ?
C114 C110 C111 Fe7 59.7(4) . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
Fe7 C111 C112 C113 -60.0(4) . . . . ?
C110 C111 C112 Fe7 60.0(4) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
Fe7 C112 C113 C114 -59.8(4) . . . . ?
C111 C112 C113 Fe7 59.8(4) . . . . ?
C111 C110 C114 C113 0.0 . . . . ?
Fe7 C110 C114 C113 59.3(4) . . . . ?
C111 C110 C114 Fe7 -59.3(4) . . . . ?
C112 C113 C114 C110 0.0 . . . . ?
Fe7 C113 C114 C110 -59.4(4) . . . . ?
C112 C113 C114 Fe7 59.4(4) . . . . ?
C49 C45 C2 C3 -159.6(12) . . . . ?
C46 C45 C2 C3 23.2(19) . . . . ?
Fe1 C45 C2 C3 -71.1(16) . . . . ?
C49 C45 C2 C1 21.9(14) . . . . ?
C46 C45 C2 C1 -155.2(9) . . . . ?
Fe1 C45 C2 C1 110.4(11) . . . . ?
C17 C18 C115 C116 133.7(13) . . . . ?
C19 C18 C115 C116 -37.6(15) . . . . ?
C17 C18 C115 C119 -57.5(18) . . . . ?
C19 C18 C115 C119 131.2(11) . . . . ?
C17 C18 C115 Fe8 43.0(19) . . . . ?
C19 C18 C115 Fe8 -128.3(11) . . . . ?
C119 C115 C116 C117 0.0 . . . . ?
C18 C115 C116 C117 171.0(10) . . . . ?
Fe8 C115 C116 C117 -59.2(4) . . . . ?
C119 C115 C116 Fe8 59.2(4) . . . . ?
C18 C115 C116 Fe8 -129.8(9) . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
Fe8 C116 C117 C118 -59.9(3) . . . . ?
C115 C116 C117 Fe8 59.9(3) . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
Fe8 C117 C118 C119 -60.1(3) . . . . ?
C116 C117 C118 Fe8 60.1(3) . . . . ?
C117 C118 C119 C115 0.0 . . . . ?
Fe8 C118 C119 C115 -59.7(3) . . . . ?
C117 C118 C119 Fe8 59.7(3) . . . . ?
C116 C115 C119 C118 0.0 . . . . ?
C18 C115 C119 C118 -169.9(11) . . . . ?
Fe8 C115 C119 C118 59.1(3) . . . . ?
C116 C115 C119 Fe8 -59.1(3) . . . . ?
C18 C115 C119 Fe8 131.0(10) . . . . ?
C124 C120 C121 C122 0.0 . . . . ?
Fe8 C120 C121 C122 59.2(4) . . . . ?
C124 C120 C121 Fe8 -59.2(4) . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
Fe8 C121 C122 C123 59.3(4) . . . . ?
C120 C121 C122 Fe8 -59.3(4) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
Fe8 C122 C123 C124 59.5(4) . . . . ?
C121 C122 C123 Fe8 -59.5(4) . . . . ?
C121 C120 C124 C123 0.0 . . . . ?
Fe8 C120 C124 C123 -59.3(4) . . . . ?
C121 C120 C124 Fe8 59.3(4) . . . . ?
C122 C123 C124 C120 0.0 . . . . ?
Fe8 C123 C124 C120 59.5(4) . . . . ?
C122 C123 C124 Fe8 -59.5(4) . . . . ?
C4 N1 C1 C2 3.1(13) . . . . ?
C4 N1 C1 C20 179.8(10) . . . . ?
C3 C2 C1 N1 3.1(14) . . . . ?
C45 C2 C1 N1 -178.1(10) . . . . ?
C3 C2 C1 C20 -173.1(12) . . . . ?
C45 C2 C1 C20 5.7(19) . . . . ?
C19 C20 C1 N1 79.8(15) . . . . ?
C39 C20 C1 N1 -89.7(12) . . . . ?
C19 C20 C1 C2 -104.1(14) . . . . ?
C39 C20 C1 C2 86.4(15) . . . . ?
C1 C2 C3 C4 -7.6(13) . . . . ?
C45 C2 C3 C4 173.7(12) . . . . ?
C1 C2 C3 C55 169.8(12) . . . . ?
C45 C2 C3 C55 -9(2) . . . . ?
C5 C4 C3 C2 -154.8(14) . . . . ?
N1 C4 C3 C2 10.0(14) . . . . ?
C5 C4 C3 C55 27(2) . . . . ?
N1 C4 C3 C55 -167.8(10) . . . . ?
C56 C55 C3 C2 -154.1(12) . . . . ?
C59 C55 C3 C2 28.0(19) . . . . ?
Fe2 C55 C3 C2 -68.1(17) . . . . ?
C56 C55 C3 C4 22.9(15) . . . . ?
C59 C55 C3 C4 -155.0(10) . . . . ?
Fe2 C55 C3 C4 108.9(11) . . . . ?

_refine_diff_density_max         1.346
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.128

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT411_shelx               
;
PROBLEM: Short Inter H...H Contact  H30    ..  H2C4    ..       1.58 Ang.  
RESPONSE: 
Hydrogen atoms denoted as H?C? do all belong to dichloromethane
packing solvent molecules. A number of such molecules could be refined
disordered over two positions. Additionally, such molecules have been refined
partially occupated. Further trials to improve the level of these refinements, and/or
to refine these molecules disordered over three positions gave non-reliable 
results. Most likely due to this, the atomic positions of selected molecules
are not so precisely defined that these alerts would not appear.

;
_vrf_PLAT915_shelx               
;
PROBLEM: Low Friedel Pair Coverage ....(No Flack x Check)         35 %     
RESPONSE: 
;
# end Validation Reply Form
