# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1041739'
_audit_update_record             
;
2015-01-02 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H56 Cl4 Fe3 N11 O4'
_chemical_formula_weight         1208.43

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

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P3(1)21 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   16.3482(10)
_cell_length_b                   16.3482(10)
_cell_length_c                   19.5011(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4513.7(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1869
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.927

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14656
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.95
_diffrn_reflns_theta_max         32.52
_reflns_number_total             7988
_reflns_number_gt                4913
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0792P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.062(19)
_refine_ls_number_reflns         7988
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2998(3) 0.7057(3) 0.1377(2) 0.0363(9) Uani 1 1 d . . .
H1 H 0.2419 0.6638 0.1598 0.044 Uiso 1 1 calc R . .
Fe1 Fe 0.46699(5) 0.46699(5) 0.0000 0.02268(15) Uani 1 2 d S . .
Fe2 Fe 0.50048(4) 0.78314(4) 0.11677(3) 0.03270(14) Uani 1 1 d . . .
Cl1 Cl 0.94523(9) 1.11878(10) 0.26345(7) 0.0643(4) Uani 1 1 d . . .
Cl2 Cl 0.12710(11) 0.88100(11) 0.06778(8) 0.0660(4) Uani 1 1 d . . .
N1 N 0.3686(2) 0.6894(2) 0.14618(15) 0.0324(7) Uani 1 1 d . . .
N2 N 0.5575(2) 0.7482(2) 0.19539(15) 0.0296(7) Uani 1 1 d . . .
N3 N 0.5051(2) 0.6621(2) 0.05384(17) 0.0351(8) Uani 1 1 d . . .
N4 N 0.2648(3) 0.4049(3) 0.0455(2) 0.0528(10) Uani 1 1 d . . .
N5 N 0.5073(2) 0.4017(3) 0.13924(16) 0.0348(7) Uani 1 1 d . . .
N6 N 0.8119(3) 0.8119(3) 0.0000 0.0392(11) Uani 1 2 d S . .
O1 O 0.4492(2) 0.8209(2) 0.04437(12) 0.0349(6) Uani 1 1 d . . .
O2 O 0.6204(2) 0.8793(2) 0.09031(13) 0.0359(6) Uani 1 1 d . . .
C2 C 0.3021(3) 0.7803(3) 0.09836(19) 0.0317(8) Uani 1 1 d . . .
C3 C 0.2256(3) 0.7952(3) 0.1017(2) 0.0396(10) Uani 1 1 d . . .
H3 H 0.1756 0.7597 0.1330 0.048 Uiso 1 1 calc R . .
C4 C 0.2220(4) 0.8608(3) 0.0602(2) 0.0435(11) Uani 1 1 d . . .
C5 C 0.2919(4) 0.9118(4) 0.0138(2) 0.0460(11) Uani 1 1 d . . .
H5 H 0.2884 0.9572 -0.0147 0.055 Uiso 1 1 calc R . .
C6 C 0.3668(3) 0.8969(3) 0.0087(2) 0.0433(10) Uani 1 1 d . . .
H6 H 0.4144 0.9312 -0.0245 0.052 Uiso 1 1 calc R . .
C7 C 0.3755(3) 0.8328(3) 0.05101(19) 0.0320(8) Uani 1 1 d . . .
C8 C 0.3474(3) 0.5997(3) 0.1795(2) 0.0373(9) Uani 1 1 d . . .
H8A H 0.3584 0.5605 0.1462 0.045 Uiso 1 1 calc R . .
H8B H 0.2798 0.5648 0.1924 0.045 Uiso 1 1 calc R . .
C9 C 0.4069(3) 0.6137(3) 0.2433(2) 0.0373(9) Uani 1 1 d . . .
C10 C 0.3955(4) 0.6775(3) 0.2941(2) 0.0472(11) Uani 1 1 d . . .
H10A H 0.3283 0.6514 0.3046 0.071 Uiso 1 1 calc R . .
H10B H 0.4208 0.7406 0.2742 0.071 Uiso 1 1 calc R . .
H10C H 0.4298 0.6817 0.3363 0.071 Uiso 1 1 calc R . .
C11 C 0.3717(4) 0.5164(3) 0.2739(3) 0.0528(12) Uani 1 1 d . . .
H11A H 0.4129 0.5209 0.3119 0.079 Uiso 1 1 calc R . .
H11B H 0.3722 0.4739 0.2387 0.079 Uiso 1 1 calc R . .
H11C H 0.3071 0.4916 0.2910 0.079 Uiso 1 1 calc R . .
C12 C 0.5102(3) 0.6527(3) 0.2247(2) 0.0371(9) Uani 1 1 d . . .
H12A H 0.5448 0.6530 0.2664 0.044 Uiso 1 1 calc R . .
H12B H 0.5144 0.6093 0.1913 0.044 Uiso 1 1 calc R . .
C13 C 0.6378(3) 0.8100(3) 0.22167(19) 0.0344(8) Uani 1 1 d . . .
H13 H 0.6566 0.7913 0.2620 0.041 Uiso 1 1 calc R . .
C14 C 0.7002(3) 0.9016(3) 0.1972(2) 0.0337(9) Uani 1 1 d . . .
C15 C 0.7818(3) 0.9613(3) 0.2373(2) 0.0413(10) Uani 1 1 d . . .
H15 H 0.7906 0.9399 0.2805 0.050 Uiso 1 1 calc R . .
C16 C 0.8462(3) 1.0471(3) 0.2145(2) 0.0388(10) Uani 1 1 d . . .
C17 C 0.8338(3) 1.0809(3) 0.1524(2) 0.0447(10) Uani 1 1 d . . .
H17 H 0.8788 1.1428 0.1377 0.054 Uiso 1 1 calc R . .
C18 C 0.7565(3) 1.0250(3) 0.1120(2) 0.0340(9) Uani 1 1 d . . .
H18 H 0.7488 1.0485 0.0693 0.041 Uiso 1 1 calc R . .
C19 C 0.6892(3) 0.9339(3) 0.13317(19) 0.0298(8) Uani 1 1 d . . .
C20 C 0.4963(3) 0.5928(3) 0.03392(18) 0.0258(7) Uani 1 1 d . . .
C21 C 0.4951(3) 0.4308(3) 0.08901(18) 0.0265(7) Uani 1 1 d . . .
C22 C 0.3394(3) 0.4265(3) 0.0300(2) 0.0327(8) Uani 1 1 d . . .
C23 C 0.6820(6) 0.7348(5) -0.0893(4) 0.100(3) Uani 1 1 d . . .
H23A H 0.7192 0.7673 -0.1301 0.149 Uiso 1 1 calc R . .
H23B H 0.6159 0.7170 -0.0968 0.149 Uiso 1 1 calc R . .
H23C H 0.6862 0.6779 -0.0808 0.149 Uiso 1 1 calc R . .
C24 C 0.7190(4) 0.7976(4) -0.0300(3) 0.0626(14) Uani 1 1 d . . .
H24A H 0.6706 0.7724 0.0066 0.075 Uiso 1 1 calc R . .
H24B H 0.7284 0.8602 -0.0434 0.075 Uiso 1 1 calc R . .
C25 C 0.8426(4) 0.8864(4) 0.0544(3) 0.0582(14) Uani 1 1 d . . .
H25A H 0.8505 0.9447 0.0327 0.070 Uiso 1 1 calc R . .
H25B H 0.7907 0.8654 0.0882 0.070 Uiso 1 1 calc R . .
C26 C 0.9285(5) 0.9105(5) 0.0914(4) 0.0808(19) Uani 1 1 d . . .
H26A H 0.9256 0.8527 0.1083 0.121 Uiso 1 1 calc R . .
H26B H 0.9351 0.9514 0.1303 0.121 Uiso 1 1 calc R . .
H26C H 0.9828 0.9438 0.0607 0.121 Uiso 1 1 calc R . .


_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
C1 N1 1.291(5) . ?
C1 C2 1.425(6) . ?
C1 H1 0.9500 . ?
Fe1 C22 1.936(4) 4 ?
Fe1 C22 1.936(4) . ?
Fe1 C21 1.961(3) . ?
Fe1 C21 1.961(3) 4 ?
Fe1 C20 1.978(4) . ?
Fe1 C20 1.978(4) 4 ?
Fe2 O2 1.871(3) . ?
Fe2 O1 1.896(3) . ?
Fe2 N1 2.005(3) . ?
Fe2 N2 2.019(3) . ?
Fe2 N3 2.361(3) . ?
Fe2 N5 2.414(3) 6_665 ?
Cl1 C16 1.734(4) . ?
Cl2 C4 1.747(5) . ?
N1 C8 1.478(5) . ?
N2 C13 1.296(5) . ?
N2 C12 1.468(5) . ?
N3 C20 1.137(5) . ?
N4 C22 1.129(5) . ?
N5 C21 1.149(5) . ?
N5 Fe2 2.414(3) 6_655 ?
N6 C25 1.500(6) . ?
N6 C25 1.500(6) 4 ?
N6 C24 1.533(6) . ?
N6 C24 1.533(6) 4 ?
O1 C7 1.320(5) . ?
O2 C19 1.325(5) . ?
C2 C3 1.391(6) . ?
C2 C7 1.414(6) . ?
C3 C4 1.369(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(7) . ?
C5 C6 1.367(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(6) . ?
C6 H6 0.9500 . ?
C8 C9 1.525(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(6) . ?
C9 C11 1.517(6) . ?
C9 C12 1.520(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.409(6) . ?
C13 H13 0.9500 . ?
C14 C19 1.402(5) . ?
C14 C15 1.429(6) . ?
C15 C16 1.341(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(7) . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(5) . ?
C18 H18 0.9500 . ?
C23 C24 1.462(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.447(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 126.4(4) . . ?
N1 C1 H1 116.8 . . ?
C2 C1 H1 116.8 . . ?
C22 Fe1 C22 89.6(2) 4 . ?
C22 Fe1 C21 87.02(16) 4 . ?
C22 Fe1 C21 90.24(16) . . ?
C22 Fe1 C21 90.24(16) 4 4 ?
C22 Fe1 C21 87.02(16) . 4 ?
C21 Fe1 C21 176.1(2) . 4 ?
C22 Fe1 C20 174.63(17) 4 . ?
C22 Fe1 C20 85.07(16) . . ?
C21 Fe1 C20 92.65(14) . . ?
C21 Fe1 C20 89.82(15) 4 . ?
C22 Fe1 C20 85.07(16) 4 4 ?
C22 Fe1 C20 174.63(17) . 4 ?
C21 Fe1 C20 89.82(15) . 4 ?
C21 Fe1 C20 92.65(14) 4 4 ?
C20 Fe1 C20 100.3(2) . 4 ?
O2 Fe2 O1 88.23(12) . . ?
O2 Fe2 N1 174.69(13) . . ?
O1 Fe2 N1 88.90(13) . . ?
O2 Fe2 N2 90.52(12) . . ?
O1 Fe2 N2 177.72(13) . . ?
N1 Fe2 N2 92.19(13) . . ?
O2 Fe2 N3 95.82(12) . . ?
O1 Fe2 N3 95.18(12) . . ?
N1 Fe2 N3 88.88(12) . . ?
N2 Fe2 N3 86.85(12) . . ?
O2 Fe2 N5 88.13(12) . 6_665 ?
O1 Fe2 N5 91.22(12) . 6_665 ?
N1 Fe2 N5 87.47(12) . 6_665 ?
N2 Fe2 N5 86.82(12) . 6_665 ?
N3 Fe2 N5 172.56(12) . 6_665 ?
C1 N1 C8 117.7(3) . . ?
C1 N1 Fe2 121.4(3) . . ?
C8 N1 Fe2 120.9(3) . . ?
C13 N2 C12 117.7(3) . . ?
C13 N2 Fe2 120.7(3) . . ?
C12 N2 Fe2 121.6(3) . . ?
C20 N3 Fe2 166.3(3) . . ?
C21 N5 Fe2 156.3(3) . 6_655 ?
C25 N6 C25 110.1(6) . 4 ?
C25 N6 C24 107.3(3) . . ?
C25 N6 C24 111.0(3) 4 . ?
C25 N6 C24 111.0(3) . 4 ?
C25 N6 C24 107.3(3) 4 4 ?
C24 N6 C24 110.3(5) . 4 ?
C7 O1 Fe2 124.1(2) . . ?
C19 O2 Fe2 124.9(2) . . ?
C3 C2 C7 119.2(4) . . ?
C3 C2 C1 118.9(4) . . ?
C7 C2 C1 121.5(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 Cl2 119.5(4) . . ?
C3 C4 Cl2 119.2(4) . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 121.8(4) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
O1 C7 C6 119.7(4) . . ?
O1 C7 C2 122.3(4) . . ?
C6 C7 C2 117.9(4) . . ?
N1 C8 C9 113.2(3) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C11 110.5(3) . . ?
C10 C9 C12 111.2(4) . . ?
C11 C9 C12 107.1(4) . . ?
C10 C9 C8 110.3(4) . . ?
C11 C9 C8 106.5(4) . . ?
C12 C9 C8 111.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 115.0(3) . . ?
N2 C12 H12A 108.5 . . ?
C9 C12 H12A 108.5 . . ?
N2 C12 H12B 108.5 . . ?
C9 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
N2 C13 C14 127.4(4) . . ?
N2 C13 H13 116.3 . . ?
C14 C13 H13 116.3 . . ?
C19 C14 C13 122.7(4) . . ?
C19 C14 C15 118.8(4) . . ?
C13 C14 C15 118.3(4) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 Cl1 120.3(4) . . ?
C17 C16 Cl1 119.0(3) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
O2 C19 C18 118.8(3) . . ?
O2 C19 C14 122.3(3) . . ?
C18 C19 C14 118.9(4) . . ?
N3 C20 Fe1 174.2(3) . . ?
N5 C21 Fe1 174.1(4) . . ?
N4 C22 Fe1 177.3(4) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 N6 116.1(5) . . ?
C23 C24 H24A 108.3 . . ?
N6 C24 H24A 108.3 . . ?
C23 C24 H24B 108.3 . . ?
N6 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 N6 117.3(4) . . ?
C26 C25 H25A 108.0 . . ?
N6 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
N6 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.785
_diffrn_reflns_theta_full        32.52
_diffrn_measured_fraction_theta_full 0.785
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1041740'
_audit_update_record             
;
2015-01-02 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H54 Cl4 Fe3 N11 O6'
_chemical_formula_weight         1214.39

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.470(3)
_cell_length_b                   15.441(3)
_cell_length_c                   15.443(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.56(2)
_cell_angle_gamma                90.00
_cell_volume                     2704.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1868
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      22.52

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1250
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.929

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18660
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6186
_reflns_number_gt                3604
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1521P)²+9.9607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6186
_refine_ls_number_parameters     334
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_restrained_S_all      0.861
_refine_ls_shift/su_max          0.019
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 1.0000 1.0000 0.0271(3) Uani 1 2 d S . .
Fe2 Fe 0.53493(8) 0.92466(5) 0.69623(5) 0.0288(2) Uani 1 1 d . D .
Cl1 Cl -0.01591(16) 1.16993(11) 0.49113(13) 0.0516(5) Uani 1 1 d . D .
Cl2 Cl 1.0635(3) 0.6714(2) 0.77491(18) 0.1044(11) Uani 1 1 d . D .
N1 N 0.3746(5) 0.8871(3) 0.7007(4) 0.0372(12) Uani 1 1 d . D .
N2 N 0.5658(6) 0.7933(4) 0.7380(4) 0.0489(15) Uani 1 1 d . . .
N3 N 0.2411(5) 0.9888(4) 0.8475(4) 0.0446(14) Uani 1 1 d . . .
N4 N 0.5015(6) 0.8005(3) 1.0261(4) 0.0443(14) Uani 1 1 d . . .
N5 N 0.5746(4) 0.9692(3) 0.8355(3) 0.0315(11) Uani 1 1 d . . .
N6 N 0.0000 0.5000 0.5000 0.0323(15) Uani 1 2 d SU . .
O1 O 0.4627(4) 1.0291(3) 0.6364(3) 0.0343(9) Uani 1 1 d . . .
O2 O 0.6920(4) 0.9301(3) 0.7061(3) 0.0359(10) Uani 1 1 d . . .
O3 O 0.4743(4) 0.8680(3) 0.5580(3) 0.0389(10) Uani 1 1 d D . .
C1 C 0.2814(6) 0.9330(4) 0.6720(4) 0.0352(14) Uani 1 1 d . D .
H1 H 0.2192 0.9124 0.6846 0.042 Uiso 1 1 calc R . .
C2 C 0.2637(6) 1.0148(4) 0.6215(4) 0.0311(13) Uani 1 1 d . . .
C3 C 0.1512(6) 1.0507(4) 0.5871(4) 0.0382(14) Uani 1 1 d . D .
H3 H 0.0933 1.0249 0.6016 0.046 Uiso 1 1 calc R . .
C4 C 0.1253(6) 1.1241(4) 0.5318(5) 0.0405(15) Uani 1 1 d . . .
C5 C 0.2115(6) 1.1639(4) 0.5103(4) 0.0413(15) Uani 1 1 d . D .
H5 H 0.1931 1.2132 0.4721 0.050 Uiso 1 1 calc R . .
C6 C 0.3220(6) 1.1309(4) 0.5450(4) 0.0393(15) Uani 1 1 d . . .
H6 H 0.3788 1.1580 0.5301 0.047 Uiso 1 1 calc R D .
C7 C 0.3530(6) 1.0567(4) 0.6029(4) 0.0308(13) Uani 1 1 d . D .
C8 C 0.6543(7) 0.7489(4) 0.7450(5) 0.0491(18) Uani 1 1 d . D .
H8 H 0.6530 0.6899 0.7567 0.059 Uiso 1 1 calc R . .
C9 C 0.7573(6) 0.7828(4) 0.7363(4) 0.0424(16) Uani 1 1 d . . .
C10 C 0.8487(8) 0.7227(6) 0.7507(5) 0.060(2) Uani 1 1 d . D .
H10 H 0.8366 0.6645 0.7593 0.073 Uiso 1 1 calc R . .
C11 C 0.9521(9) 0.7478(7) 0.7523(5) 0.068(3) Uani 1 1 d . . .
C12 C 0.9691(7) 0.8323(7) 0.7350(5) 0.061(2) Uani 1 1 d . D .
H12 H 1.0408 0.8493 0.7351 0.073 Uiso 1 1 calc R . .
C13 C 0.8798(6) 0.8935(5) 0.7170(4) 0.0448(16) Uani 1 1 d . . .
H13 H 0.8918 0.9505 0.7038 0.054 Uiso 1 1 calc R D .
C14 C 0.7735(6) 0.8699(4) 0.7187(4) 0.0370(14) Uani 1 1 d . D .
C15 C 0.3846(8) 0.8072(6) 0.7551(8) 0.079(3) Uani 1 1 d U . .
C17 C 0.2782(8) 0.7659(6) 0.7501(7) 0.075(3) Uani 1 1 d . D .
H17A H 0.2941 0.7062 0.7682 0.113 Uiso 1 1 calc R . .
H17B H 0.2183 0.7696 0.6862 0.113 Uiso 1 1 calc R . .
H17C H 0.2514 0.7946 0.7927 0.113 Uiso 1 1 calc R . .
C18 C 0.5012(6) 0.8747(4) 1.0175(4) 0.0347(13) Uani 1 1 d . . .
C19 C 0.5503(5) 0.9830(3) 0.8986(4) 0.0282(12) Uani 1 1 d . D .
C20 C 0.3372(6) 0.9937(4) 0.9040(4) 0.0332(13) Uani 1 1 d . . .
C21 C 0.3736(7) 0.8940(5) 0.4743(4) 0.0506(18) Uani 1 1 d . D .
H21A H 0.3031 0.8838 0.4834 0.076 Uiso 1 1 calc R . .
H21B H 0.3709 0.8612 0.4206 0.076 Uiso 1 1 calc R . .
H21C H 0.3796 0.9546 0.4628 0.076 Uiso 1 1 calc R . .
C23 C -0.1436(8) 0.6132(5) 0.5093(6) 0.061 Uiso 1 1 d . . .
H23A H -0.2128 0.6455 0.4707 0.076 Uiso 1 1 calc R A 1
H23B H -0.0835 0.6522 0.5492 0.076 Uiso 1 1 calc R A 1
H23C H -0.1625 0.5730 0.5482 0.076 Uiso 1 1 calc R A 1
C25 C 0.1580(7) 0.6142(5) 0.5184(6) 0.061 Uiso 1 1 d . . .
H25A H 0.1799 0.6585 0.4852 0.076 Uiso 1 1 calc R B 1
H25B H 0.2219 0.5739 0.5461 0.076 Uiso 1 1 calc R B 1
H25C H 0.1409 0.6401 0.5677 0.076 Uiso 1 1 calc R B 1
C22A C -0.0969(15) 0.5614(11) 0.4422(12) 0.061 Uiso 0.50 1 d P C 1
H22A H -0.1614 0.5292 0.3947 0.061 Uiso 0.50 1 calc PR C 1
H22B H -0.0675 0.6021 0.4092 0.061 Uiso 0.50 1 calc PR C 1
C24A C 0.0446(15) 0.5647(11) 0.4458(12) 0.061 Uiso 0.50 1 d P C 1
H24A H 0.0639 0.5338 0.3995 0.061 Uiso 0.50 1 calc PR C 1
H24B H -0.0170 0.6062 0.4120 0.061 Uiso 0.50 1 calc PR C 1
C22B C -0.0346(15) 0.5470(11) 0.5711(12) 0.061 Uiso 0.50 1 d P C 2
H22C H -0.0600 0.5058 0.6062 0.061 Uiso 0.50 1 calc PR C 2
H22D H 0.0319 0.5793 0.6160 0.061 Uiso 0.50 1 calc PR C 2
C24B C 0.1036(15) 0.5451(11) 0.5736(12) 0.061 Uiso 0.50 1 d P C 2
H24C H 0.0797 0.5763 0.6172 0.061 Uiso 0.50 1 calc PR C 2
H24D H 0.1633 0.5031 0.6098 0.061 Uiso 0.50 1 calc PR C 2
C16A C 0.489(3) 0.7629(19) 0.784(3) 0.040(9) Uani 0.30(4) 1 d PU D 1
H16A H 0.4713 0.7020 0.7690 0.048 Uiso 0.30(4) 1 calc PR D 1
H16B H 0.5310 0.7682 0.8520 0.048 Uiso 0.30(4) 1 calc PR D 1
C16B C 0.4554(16) 0.7457(8) 0.7285(19) 0.059(5) Uani 0.70(4) 1 d PU D 2
H16C H 0.4117 0.7260 0.6636 0.070 Uiso 0.70(4) 1 calc PR D 2
H16D H 0.4755 0.6957 0.7704 0.070 Uiso 0.70(4) 1 calc PR D 2
H3A H 0.478(9) 0.8171(18) 0.549(7) 0.088 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
Fe1 C19 1.931(6) 3_677 ?
Fe1 C19 1.931(6) . ?
Fe1 C18 1.952(6) 3_677 ?
Fe1 C18 1.952(6) . ?
Fe1 C20 1.956(7) . ?
Fe1 C20 1.956(7) 3_677 ?
Fe2 O1 1.891(4) . ?
Fe2 O2 1.903(4) . ?
Fe2 N5 2.111(5) . ?
Fe2 N1 2.110(6) . ?
Fe2 N2 2.114(6) . ?
Fe2 O3 2.134(4) . ?
Cl1 C4 1.754(7) . ?
Cl2 C11 1.743(8) . ?
N1 C1 1.274(8) . ?
N1 C15 1.467(9) . ?
N2 C8 1.265(9) . ?
N2 C16A 1.49(3) . ?
N2 C16B 1.514(15) . ?
N3 C20 1.155(8) . ?
N4 C18 1.154(8) . ?
N5 C19 1.155(7) . ?
N6 C22B 1.520(16) . ?
N6 C22B 1.520(16) 3_566 ?
N6 C24B 1.491(17) 3_566 ?
N6 C24B 1.491(17) . ?
N6 C22A 1.503(16) . ?
N6 C22A 1.503(16) 3_566 ?
N6 C24A 1.547(17) . ?
N6 C24A 1.547(17) 3_566 ?
O1 C7 1.316(7) . ?
O2 C14 1.330(7) . ?
O3 C21 1.435(8) . ?
O3 H3A 0.80(2) . ?
C1 C2 1.453(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(9) . ?
C2 C7 1.416(8) . ?
C3 C4 1.374(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(10) . ?
C5 C6 1.354(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.406(8) . ?
C6 H6 0.9300 . ?
C8 C9 1.444(11) . ?
C8 H8 0.9300 . ?
C9 C14 1.402(10) . ?
C9 C10 1.414(9) . ?
C10 C11 1.337(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(13) . ?
C12 C13 1.398(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(10) . ?
C13 H13 0.9300 . ?
C15 C16A 1.37(3) . ?
C15 C17 1.446(12) . ?
C15 C16B 1.466(18) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 C22B 1.651(18) . ?
C23 C22A 1.598(18) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C24B 1.676(18) . ?
C25 C24A 1.588(18) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16B H16C 0.9700 . ?
C16B H16D 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
C19 Fe1 C19 180.000(2) 3_677 . ?
C19 Fe1 C18 89.5(2) 3_677 3_677 ?
C19 Fe1 C18 90.5(2) . 3_677 ?
C19 Fe1 C18 90.5(2) 3_677 . ?
C19 Fe1 C18 89.5(2) . . ?
C18 Fe1 C18 180.000(2) 3_677 . ?
C19 Fe1 C20 92.1(2) 3_677 . ?
C19 Fe1 C20 87.9(2) . . ?
C18 Fe1 C20 89.9(3) 3_677 . ?
C18 Fe1 C20 90.1(3) . . ?
C19 Fe1 C20 87.9(2) 3_677 3_677 ?
C19 Fe1 C20 92.1(2) . 3_677 ?
C18 Fe1 C20 90.1(3) 3_677 3_677 ?
C18 Fe1 C20 89.9(3) . 3_677 ?
C20 Fe1 C20 180.000(1) . 3_677 ?
O1 Fe2 O2 105.47(19) . . ?
O1 Fe2 N5 94.69(18) . . ?
O2 Fe2 N5 96.10(19) . . ?
O1 Fe2 N1 89.2(2) . . ?
O2 Fe2 N1 165.35(19) . . ?
N5 Fe2 N1 83.1(2) . . ?
O1 Fe2 N2 163.1(2) . . ?
O2 Fe2 N2 88.1(2) . . ?
N5 Fe2 N2 93.8(2) . . ?
N1 Fe2 N2 77.4(2) . . ?
O1 Fe2 O3 87.85(17) . . ?
O2 Fe2 O3 91.34(18) . . ?
N5 Fe2 O3 171.19(19) . . ?
N1 Fe2 O3 88.5(2) . . ?
N2 Fe2 O3 81.7(2) . . ?
C1 N1 C15 121.0(6) . . ?
C1 N1 Fe2 125.2(4) . . ?
C15 N1 Fe2 113.2(5) . . ?
C8 N2 C16A 120.1(10) . . ?
C8 N2 C16B 118.1(7) . . ?
C16A N2 C16B 31.7(12) . . ?
C8 N2 Fe2 126.0(5) . . ?
C16A N2 Fe2 112.1(10) . . ?
C16B N2 Fe2 113.2(6) . . ?
C19 N5 Fe2 152.6(5) . . ?
C22B N6 C22B 180.0(7) . 3_566 ?
C22B N6 C24B 110.9(9) . 3_566 ?
C22B N6 C24B 69.1(9) 3_566 3_566 ?
C22B N6 C24B 69.1(9) . . ?
C22B N6 C24B 110.9(9) 3_566 . ?
C24B N6 C24B 180.000(3) 3_566 . ?
C22B N6 C22A 74.3(9) . . ?
C22B N6 C22A 105.7(9) 3_566 . ?
C24B N6 C22A 67.3(9) 3_566 . ?
C24B N6 C22A 112.7(9) . . ?
C22B N6 C22A 105.7(9) . 3_566 ?
C22B N6 C22A 74.3(9) 3_566 3_566 ?
C24B N6 C22A 112.7(9) 3_566 3_566 ?
C24B N6 C22A 67.3(9) . 3_566 ?
C22A N6 C22A 180.000(5) . 3_566 ?
C22B N6 C24A 110.9(9) . . ?
C22B N6 C24A 69.1(9) 3_566 . ?
C24B N6 C24A 106.4(9) 3_566 . ?
C24B N6 C24A 73.6(9) . . ?
C22A N6 C24A 69.6(9) . . ?
C22A N6 C24A 110.4(9) 3_566 . ?
C22B N6 C24A 69.1(9) . 3_566 ?
C22B N6 C24A 110.9(9) 3_566 3_566 ?
C24B N6 C24A 73.6(9) 3_566 3_566 ?
C24B N6 C24A 106.4(9) . 3_566 ?
C22A N6 C24A 110.4(9) . 3_566 ?
C22A N6 C24A 69.6(9) 3_566 3_566 ?
C24A N6 C24A 180.0(10) . 3_566 ?
C7 O1 Fe2 132.4(4) . . ?
C14 O2 Fe2 132.7(4) . . ?
C21 O3 Fe2 126.8(4) . . ?
C21 O3 H3A 102(7) . . ?
Fe2 O3 H3A 124(7) . . ?
N1 C1 C2 125.7(6) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C3 C2 C7 119.6(6) . . ?
C3 C2 C1 117.0(6) . . ?
C7 C2 C1 123.3(6) . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 Cl1 119.8(6) . . ?
C5 C4 Cl1 119.7(5) . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.7(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
O1 C7 C6 118.7(6) . . ?
O1 C7 C2 123.3(5) . . ?
C6 C7 C2 118.0(6) . . ?
N2 C8 C9 125.0(7) . . ?
N2 C8 H8 117.5 . . ?
C9 C8 H8 117.5 . . ?
C14 C9 C10 119.3(7) . . ?
C14 C9 C8 124.8(6) . . ?
C10 C9 C8 115.9(7) . . ?
C11 C10 C9 121.4(8) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.9(7) . . ?
C10 C11 Cl2 119.4(8) . . ?
C12 C11 Cl2 120.7(8) . . ?
C11 C12 C13 120.6(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O2 C14 C13 119.4(6) . . ?
O2 C14 C9 122.5(6) . . ?
C13 C14 C9 118.1(6) . . ?
C16A C15 C17 121.5(14) . . ?
C16A C15 C16B 33.4(13) . . ?
C17 C15 C16B 110.2(10) . . ?
C16A C15 N1 116.7(12) . . ?
C17 C15 N1 118.8(7) . . ?
C16B C15 N1 107.6(9) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 Fe1 178.7(5) . . ?
N5 C19 Fe1 175.7(5) . . ?
N3 C20 Fe1 179.1(6) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22B C23 C22A 68.3(9) . . ?
C22B C23 H23A 173.0 . . ?
C22A C23 H23A 109.5 . . ?
C22B C23 H23B 77.4 . . ?
C22A C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22B C23 H23C 66.1 . . ?
C22A C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24B C25 C24A 67.8(9) . . ?
C24B C25 H25A 172.2 . . ?
C24A C25 H25A 109.5 . . ?
C24B C25 H25B 78.2 . . ?
C24A C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24B C25 H25C 65.8 . . ?
C24A C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C22A C23 110.5(11) . . ?
N6 C22A H22A 109.6 . . ?
C23 C22A H22A 109.6 . . ?
N6 C22A H22B 109.6 . . ?
C23 C22A H22B 109.6 . . ?
H22A C22A H22B 108.1 . . ?
C25 C24A N6 110.1(11) . . ?
C25 C24A H24A 109.6 . . ?
N6 C24A H24A 109.6 . . ?
C25 C24A H24B 109.6 . . ?
N6 C24A H24B 109.6 . . ?
H24A C24A H24B 108.1 . . ?
C23 C22B N6 106.9(10) . . ?
C23 C22B H22C 110.3 . . ?
N6 C22B H22C 110.3 . . ?
C23 C22B H22D 110.3 . . ?
N6 C22B H22D 110.4 . . ?
H22C C22B H22D 108.6 . . ?
C25 C24B N6 108.4(10) . . ?
C25 C24B H24C 110.0 . . ?
N6 C24B H24C 110.0 . . ?
C25 C24B H24D 110.0 . . ?
N6 C24B H24D 110.0 . . ?
H24C C24B H24D 108.4 . . ?
C15 C16A N2 113.8(16) . . ?
C15 C16A H16A 108.8 . . ?
N2 C16A H16A 108.8 . . ?
C15 C16A H16B 108.8 . . ?
N2 C16A H16B 108.8 . . ?
H16A C16A H16B 107.7 . . ?
C15 C16B N2 106.7(11) . . ?
C15 C16B H16C 110.4 . . ?
N2 C16B H16C 110.4 . . ?
C15 C16B H16D 110.4 . . ?
N2 C16B H16D 110.4 . . ?
H16C C16B H16D 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.108
