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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1426219'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H63 Fe N9, 2(Cl O4)'
_chemical_formula_sum            'C48 H63 Cl2 Fe N9 O8'
_chemical_formula_weight         1020.82
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R3

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

_cell_length_a                   12.7151(18)
_cell_length_b                   12.7151(18)
_cell_length_c                   28.077(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3931.2(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       triangle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1614
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8735
_exptl_absorpt_correction_T_max  0.8924
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2847
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2082
_reflns_number_gt                1866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1000P)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    constr
_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   0.04(3)
_refine_ls_number_reflns         2082
_refine_ls_number_parameters     211
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.090
_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
Cl2' Cl 0.3333 0.6667 0.7436(4) 0.073(3) Uiso 0.374(15) 3 d SPDU . 2
O3' O 0.2277(15) 0.672(3) 0.7625(7) 0.151(8) Uiso 0.374(15) 1 d PDU . 2
O4' O 0.3333 0.6667 0.6930(6) 0.154(13) Uiso 0.374(15) 3 d SPDU . 2
Cl2 Cl 0.3333 0.6667 0.7663(3) 0.0732(18) Uiso 0.626(15) 3 d SPDU . 1
O3 O 0.2123(7) 0.6296(11) 0.7445(4) 0.116(4) Uiso 0.626(15) 1 d PDU . 1
O4 O 0.3333 0.6667 0.8153(5) 0.148(8) Uiso 0.626(15) 3 d SPDU . 1
C1 C 0.2148(5) 0.2333(5) 0.82230(16) 0.0451(12) Uani 1 1 d . . .
C2 C 0.2150(6) 0.1227(6) 0.8806(2) 0.0625(15) Uani 1 1 d . . .
H2 H 0.1924 0.0573 0.9011 0.075 Uiso 1 1 calc R . .
C3 C 0.3151(6) 0.2323(6) 0.8852(2) 0.0626(16) Uani 1 1 d . . .
H3 H 0.3735 0.2550 0.9090 0.075 Uiso 1 1 calc R . .
C4 C 0.4157(6) 0.4286(5) 0.8393(2) 0.0670(16) Uani 1 1 d . . .
H4A H 0.3916 0.4623 0.8133 0.080 Uiso 1 1 calc R . .
H4B H 0.4869 0.4253 0.8291 0.080 Uiso 1 1 calc R . .
C5 C 0.4478(6) 0.5101(6) 0.8814(2) 0.0667(16) Uani 1 1 d . . .
H5A H 0.4661 0.4730 0.9079 0.080 Uiso 1 1 calc R . .
H5B H 0.3777 0.5169 0.8902 0.080 Uiso 1 1 calc R . .
C6 C 0.5539(6) 0.6355(6) 0.8737(2) 0.0714(18) Uani 1 1 d . . .
H6A H 0.5337 0.6754 0.8488 0.086 Uiso 1 1 calc R . .
H6B H 0.6230 0.6291 0.8629 0.086 Uiso 1 1 calc R . .
C7 C 0.5886(8) 0.7119(7) 0.9180(3) 0.088(2) Uani 1 1 d . . .
H7A H 0.6569 0.7907 0.9113 0.132 Uiso 1 1 calc R . .
H7B H 0.6098 0.6735 0.9426 0.132 Uiso 1 1 calc R . .
H7C H 0.5213 0.7205 0.9283 0.132 Uiso 1 1 calc R . .
C8 C 0.1763(5) 0.2638(5) 0.77848(17) 0.0488(12) Uani 1 1 d . . .
H8 H 0.2181 0.3418 0.7658 0.059 Uiso 1 1 calc R . .
C9 C 0.0396(5) 0.2028(5) 0.71274(17) 0.0494(12) Uani 1 1 d . . .
H9 H 0.0333 0.1419 0.6898 0.059 Uiso 1 1 calc R . .
C10 C -0.0861(5) 0.1858(5) 0.71903(17) 0.0476(12) Uani 1 1 d . . .
C11 C -0.1168(6) 0.2313(5) 0.7580(2) 0.0618(16) Uani 1 1 d . . .
H11 H -0.0606 0.2713 0.7822 0.074 Uiso 1 1 calc R . .
C12 C -0.2339(7) 0.2165(6) 0.7608(3) 0.075(2) Uani 1 1 d . . .
H12 H -0.2551 0.2461 0.7872 0.089 Uiso 1 1 calc R . .
C13 C -0.3154(8) 0.1604(9) 0.7260(3) 0.093(3) Uani 1 1 d . . .
H13 H -0.3920 0.1524 0.7281 0.112 Uiso 1 1 calc R . .
C14 C -0.2855(7) 0.1149(8) 0.6875(2) 0.079(2) Uani 1 1 d . . .
H14 H -0.3422 0.0758 0.6634 0.095 Uiso 1 1 calc R . .
C15 C -0.1724(5) 0.1265(6) 0.6840(2) 0.0602(15) Uani 1 1 d . . .
H15 H -0.1537 0.0941 0.6578 0.072 Uiso 1 1 calc R . .
C16 C 0.1215(6) 0.3281(7) 0.6907(2) 0.0701(18) Uani 1 1 d . . .
H16A H 0.1295 0.3900 0.7124 0.105 Uiso 1 1 calc R . .
H16B H 0.0861 0.3348 0.6615 0.105 Uiso 1 1 calc R . .
H16C H 0.2001 0.3381 0.6843 0.105 Uiso 1 1 calc R . .
Fe1 Fe 0.0000 0.0000 0.79800(4) 0.0455(4) Uani 1 3 d S . .
N1 N 0.3162(4) 0.3039(4) 0.84929(15) 0.0542(11) Uani 1 1 d . . .
N2 N 0.1509(4) 0.1220(4) 0.84070(16) 0.0509(11) Uani 1 1 d . . .
N3 N 0.0827(4) 0.1795(4) 0.75797(14) 0.0457(10) Uani 1 1 d . . .
Cl1 Cl 0.6667 0.3333 0.90789(7) 0.0506(6) Uiso 1 3 d SD . .
O11 O 0.5836(13) 0.2232(13) 0.9273(6) 0.086(5) Uiso 0.33 1 d PD . .
O12 O 0.7920(12) 0.3459(17) 0.9059(6) 0.118(7) Uiso 0.33 1 d PD . .
O13 O 0.6445(16) 0.3591(15) 0.8600(4) 0.090(5) Uiso 0.33 1 d PD . .
O14 O 0.6938(15) 0.4425(14) 0.9371(5) 0.086(5) Uiso 0.33 1 d PD . .


_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
Cl2' O4' 1.422(18) . ?
Cl2' O3' 1.474(11) 3_565 ?
Cl2' O3' 1.474(11) . ?
Cl2' O3' 1.474(11) 2_665 ?
Cl2 O4 1.378(14) . ?
Cl2 O3 1.495(8) 3_565 ?
Cl2 O3 1.495(8) . ?
Cl2 O3 1.495(8) 2_665 ?
C1 N2 1.334(7) . ?
C1 N1 1.373(7) . ?
C1 C8 1.447(7) . ?
C2 C3 1.343(8) . ?
C2 N2 1.384(7) . ?
C2 H2 0.9300 . ?
C3 N1 1.355(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.479(7) . ?
C4 C5 1.488(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.502(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.503(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N3 1.273(7) . ?
C8 H8 0.9300 . ?
C9 N3 1.471(6) . ?
C9 C10 1.513(7) . ?
C9 C16 1.532(8) . ?
C9 H9 0.9800 . ?
C10 C11 1.383(8) . ?
C10 C15 1.383(8) . ?
C11 C12 1.407(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.341(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Fe1 N2 2.133(4) . ?
Fe1 N2 2.133(4) 3 ?
Fe1 N2 2.133(4) 2 ?
Fe1 N3 2.275(4) 2 ?
Fe1 N3 2.275(4) 3 ?
Fe1 N3 2.275(4) . ?
Cl1 O11 1.377(12) 2_655 ?
Cl1 O11 1.377(12) . ?
Cl1 O11 1.377(11) 3_665 ?
Cl1 O13 1.445(10) . ?
Cl1 O13 1.445(10) 2_655 ?
Cl1 O13 1.445(10) 3_665 ?
Cl1 O14 1.497(12) 3_665 ?
Cl1 O14 1.497(12) 2_655 ?
Cl1 O14 1.497(12) . ?
Cl1 O12 1.520(12) 2_655 ?
Cl1 O12 1.520(12) . ?
Cl1 O12 1.520(12) 3_665 ?
O11 O14 0.657(18) 2_655 ?
O11 O12 0.68(2) 3_665 ?
O12 O11 0.68(2) 2_655 ?
O12 O14 1.02(2) 3_665 ?
O12 O13 1.662(18) 3_665 ?
O13 O13 0.92(2) 2_655 ?
O13 O13 0.92(2) 3_665 ?
O13 O12 1.662(18) 2_655 ?
O14 O11 0.657(19) 3_665 ?
O14 O12 1.02(2) 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
O4' Cl2' O3' 111.0(8) . 3_565 ?
O4' Cl2' O3' 111.0(8) . . ?
O3' Cl2' O3' 107.9(9) 3_565 . ?
O4' Cl2' O3' 111.0(8) . 2_665 ?
O3' Cl2' O3' 107.9(9) 3_565 2_665 ?
O3' Cl2' O3' 107.9(9) . 2_665 ?
O4 Cl2 O3 114.1(5) . 3_565 ?
O4 Cl2 O3 114.1(5) . . ?
O3 Cl2 O3 104.5(6) 3_565 . ?
O4 Cl2 O3 114.1(5) . 2_665 ?
O3 Cl2 O3 104.5(6) 3_565 2_665 ?
O3 Cl2 O3 104.5(6) . 2_665 ?
N2 C1 N1 110.8(4) . . ?
N2 C1 C8 120.3(4) . . ?
N1 C1 C8 128.8(5) . . ?
C3 C2 N2 109.5(5) . . ?
C3 C2 H2 125.3 . . ?
N2 C2 H2 125.3 . . ?
C2 C3 N1 108.2(5) . . ?
C2 C3 H3 125.9 . . ?
N1 C3 H3 125.9 . . ?
N1 C4 C5 112.7(5) . . ?
N1 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 114.4(5) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 112.6(6) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C1 117.2(5) . . ?
N3 C8 H8 121.4 . . ?
C1 C8 H8 121.4 . . ?
N3 C9 C10 110.1(4) . . ?
N3 C9 C16 115.5(5) . . ?
C10 C9 C16 108.4(5) . . ?
N3 C9 H9 107.5 . . ?
C10 C9 H9 107.5 . . ?
C16 C9 H9 107.5 . . ?
C11 C10 C15 118.6(5) . . ?
C11 C10 C9 122.1(5) . . ?
C15 C10 C9 119.3(5) . . ?
C10 C11 C12 119.3(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.8(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.5(7) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.7(6) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 Fe1 N2 91.49(18) . 3 ?
N2 Fe1 N2 91.49(18) . 2 ?
N2 Fe1 N2 91.49(18) 3 2 ?
N2 Fe1 N3 164.85(16) . 2 ?
N2 Fe1 N3 96.67(16) 3 2 ?
N2 Fe1 N3 75.61(15) 2 2 ?
N2 Fe1 N3 96.67(16) . 3 ?
N2 Fe1 N3 75.61(15) 3 3 ?
N2 Fe1 N3 164.85(16) 2 3 ?
N3 Fe1 N3 97.70(14) 2 3 ?
N2 Fe1 N3 75.61(15) . . ?
N2 Fe1 N3 164.85(16) 3 . ?
N2 Fe1 N3 96.67(16) 2 . ?
N3 Fe1 N3 97.70(14) 2 . ?
N3 Fe1 N3 97.70(14) 3 . ?
C3 N1 C1 106.3(5) . . ?
C3 N1 C4 125.3(5) . . ?
C1 N1 C4 128.0(5) . . ?
C1 N2 C2 105.2(5) . . ?
C1 N2 Fe1 113.8(3) . . ?
C2 N2 Fe1 140.6(4) . . ?
C8 N3 C9 120.4(4) . . ?
C8 N3 Fe1 113.0(3) . . ?
C9 N3 Fe1 126.6(3) . . ?
O11 Cl1 O11 105.4(9) 2_655 . ?
O11 Cl1 O11 105.4(9) 2_655 3_665 ?
O11 Cl1 O11 105.4(9) . 3_665 ?
O11 Cl1 O13 127.0(11) 2_655 . ?
O11 Cl1 O13 117.5(10) . . ?
O11 Cl1 O13 92.4(9) 3_665 . ?
O11 Cl1 O13 117.5(10) 2_655 2_655 ?
O11 Cl1 O13 92.4(9) . 2_655 ?
O11 Cl1 O13 127.0(11) 3_665 2_655 ?
O13 Cl1 O13 36.9(8) . 2_655 ?
O11 Cl1 O13 92.4(9) 2_655 3_665 ?
O11 Cl1 O13 127.0(11) . 3_665 ?
O11 Cl1 O13 117.5(10) 3_665 3_665 ?
O13 Cl1 O13 36.9(8) . 3_665 ?
O13 Cl1 O13 36.9(8) 2_655 3_665 ?
O11 Cl1 O14 26.0(8) 2_655 3_665 ?
O11 Cl1 O14 79.5(9) . 3_665 ?
O11 Cl1 O14 115.5(7) 3_665 3_665 ?
O13 Cl1 O14 143.1(8) . 3_665 ?
O13 Cl1 O14 116.7(10) 2_655 3_665 ?
O13 Cl1 O14 106.3(7) 3_665 3_665 ?
O11 Cl1 O14 115.5(7) 2_655 2_655 ?
O11 Cl1 O14 26.0(8) . 2_655 ?
O11 Cl1 O14 79.5(9) 3_665 2_655 ?
O13 Cl1 O14 116.7(10) . 2_655 ?
O13 Cl1 O14 106.3(7) 2_655 2_655 ?
O13 Cl1 O14 143.1(8) 3_665 2_655 ?
O14 Cl1 O14 92.8(8) 3_665 2_655 ?
O11 Cl1 O14 79.5(9) 2_655 . ?
O11 Cl1 O14 115.5(7) . . ?
O11 Cl1 O14 26.0(8) 3_665 . ?
O13 Cl1 O14 106.3(7) . . ?
O13 Cl1 O14 143.1(8) 2_655 . ?
O13 Cl1 O14 116.7(10) 3_665 . ?
O14 Cl1 O14 92.8(8) 3_665 . ?
O14 Cl1 O14 92.8(8) 2_655 . ?
O11 Cl1 O12 110.7(9) 2_655 2_655 ?
O11 Cl1 O12 125.8(10) . 2_655 ?
O11 Cl1 O12 26.7(9) 3_665 2_655 ?
O13 Cl1 O12 68.1(8) . 2_655 ?
O13 Cl1 O12 104.7(8) 2_655 2_655 ?
O13 Cl1 O12 90.8(11) 3_665 2_655 ?
O14 Cl1 O12 130.7(10) 3_665 2_655 ?
O14 Cl1 O12 100.3(9) 2_655 2_655 ?
O14 Cl1 O12 39.7(8) . 2_655 ?
O11 Cl1 O12 26.7(9) 2_655 . ?
O11 Cl1 O12 110.7(9) . . ?
O11 Cl1 O12 125.8(10) 3_665 . ?
O13 Cl1 O12 104.7(8) . . ?
O13 Cl1 O12 90.8(11) 2_655 . ?
O13 Cl1 O12 68.1(8) 3_665 . ?
O14 Cl1 O12 39.7(8) 3_665 . ?
O14 Cl1 O12 130.7(9) 2_655 . ?
O14 Cl1 O12 100.3(9) . . ?
O12 Cl1 O12 119.86(10) 2_655 . ?
O11 Cl1 O12 125.8(10) 2_655 3_665 ?
O11 Cl1 O12 26.7(9) . 3_665 ?
O11 Cl1 O12 110.7(9) 3_665 3_665 ?
O13 Cl1 O12 90.8(11) . 3_665 ?
O13 Cl1 O12 68.1(8) 2_655 3_665 ?
O13 Cl1 O12 104.7(8) 3_665 3_665 ?
O14 Cl1 O12 100.3(9) 3_665 3_665 ?
O14 Cl1 O12 39.7(8) 2_655 3_665 ?
O14 Cl1 O12 130.7(9) . 3_665 ?
O12 Cl1 O12 119.87(9) 2_655 3_665 ?
O12 Cl1 O12 119.86(9) . 3_665 ?
O14 O11 O12 100(3) 2_655 3_665 ?
O14 O11 Cl1 87.3(19) 2_655 . ?
O12 O11 Cl1 88.4(16) 3_665 . ?
O11 O12 O14 39.2(15) 2_655 3_665 ?
O11 O12 Cl1 64.9(14) 2_655 . ?
O14 O12 Cl1 68.9(10) 3_665 . ?
O11 O12 O13 114.0(17) 2_655 3_665 ?
O14 O12 O13 120.6(13) 3_665 3_665 ?
Cl1 O12 O13 53.8(6) . 3_665 ?
O13 O13 O13 60.003(12) 2_655 3_665 ?
O13 O13 Cl1 71.5(4) 2_655 . ?
O13 O13 Cl1 71.5(4) 3_665 . ?
O13 O13 O12 129.1(6) 2_655 2_655 ?
O13 O13 O12 106.5(17) 3_665 2_655 ?
Cl1 O13 O12 58.1(6) . 2_655 ?
O11 O14 O12 41.2(19) 3_665 2_655 ?
O11 O14 Cl1 66.7(16) 3_665 . ?
O12 O14 Cl1 71.4(9) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1426220'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H63 Cl2 Fe N9 O8'
_chemical_formula_weight         1020.82
_chemical_absolute_configuration rmad

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           trigonal
_symmetry_space_group_name_H-M   R3

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

_cell_length_a                   12.7337(12)
_cell_length_b                   12.7337(12)
_cell_length_c                   28.004(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3932.4(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1738
_cell_measurement_theta_min      2.179
_cell_measurement_theta_max      20.543

_exptl_crystal_description       triangle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1614
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7534
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2994
_reflns_number_gt                2133
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_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)+(0.0383P)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   -0.08(4)
_refine_ls_number_reflns         2994
_refine_ls_number_parameters     207
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_restrained_S_all      1.320
_refine_ls_shift/su_max          0.002
_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
Fe1 Fe 1.0000 1.0000 0.25518(4) 0.0509(4) Uani 1 3 d S . .
Cl2 Cl 0.3333 0.6667 0.14550(8) 0.0553(7) Uani 1 3 d S . .
N2 N 0.9024(4) 1.0815(4) 0.29509(15) 0.0488(11) Uani 1 1 d . . .
C11 C 0.7279(5) 0.9128(5) 0.33456(18) 0.0491(13) Uani 1 1 d . . .
N1 N 1.0280(4) 1.1518(4) 0.21281(18) 0.0537(12) Uani 1 1 d . . .
C8 C 0.9117(5) 1.1758(5) 0.27452(19) 0.0530(14) Uani 1 1 d . . .
H8 H 0.8760 1.2181 0.2870 0.064 Uiso 1 1 calc R . .
C7 C 0.9804(5) 1.2121(5) 0.23112(17) 0.0460(13) Uani 1 1 d . . .
N3 N 1.0121(4) 1.3152(4) 0.20435(16) 0.0572(12) Uani 1 1 d . . .
C9 C 0.7959(8) 1.1221(7) 0.3630(2) 0.082(2) Uani 1 1 d . . .
H9A H 0.8654 1.2005 0.3687 0.123 Uiso 1 1 calc R . .
H9B H 0.7552 1.0883 0.3927 0.123 Uiso 1 1 calc R . .
H9C H 0.7415 1.1299 0.3415 0.123 Uiso 1 1 calc R . .
C10 C 0.8364(6) 1.0391(6) 0.34118(19) 0.0558(15) Uani 1 1 d . . .
H10 H 0.8913 1.0327 0.3640 0.067 Uiso 1 1 calc R . .
C6 C 1.0898(6) 1.2140(6) 0.1720(2) 0.0679(18) Uani 1 1 d . . .
H6 H 1.1295 1.1893 0.1508 0.082 Uiso 1 1 calc R . .
C4 C 0.9859(7) 1.4130(6) 0.2132(2) 0.079(2) Uani 1 1 d . . .
H4A H 1.0597 1.4837 0.2241 0.095 Uiso 1 1 calc R . .
H4B H 0.9270 1.3882 0.2388 0.095 Uiso 1 1 calc R . .
C14 C 0.5253(7) 0.6862(8) 0.3273(4) 0.097(3) Uani 1 1 d . . .
H14 H 0.4548 0.6110 0.3254 0.116 Uiso 1 1 calc R . .
C13 C 0.6010(7) 0.7118(7) 0.3659(3) 0.086(2) Uani 1 1 d . . .
H13 H 0.5856 0.6536 0.3891 0.104 Uiso 1 1 calc R . .
C5 C 1.0830(6) 1.3146(6) 0.1682(2) 0.0677(18) Uani 1 1 d . . .
H5 H 1.1202 1.3740 0.1449 0.081 Uiso 1 1 calc R . .
C12 C 0.7003(6) 0.8265(6) 0.3691(2) 0.0666(18) Uani 1 1 d . . .
H12 H 0.7505 0.8463 0.3956 0.080 Uiso 1 1 calc R . .
C16 C 0.6523(6) 0.8827(7) 0.2953(2) 0.0651(17) Uani 1 1 d . . .
H16 H 0.6695 0.9393 0.2712 0.078 Uiso 1 1 calc R . .
C3 C 0.9389(7) 1.4484(6) 0.1716(2) 0.0767(19) Uani 1 1 d . . .
H3A H 0.8626 1.3791 0.1617 0.092 Uiso 1 1 calc R . .
H3B H 0.9956 1.4691 0.1453 0.092 Uiso 1 1 calc R . .
C15 C 0.5515(7) 0.7686(8) 0.2919(3) 0.082(2) Uani 1 1 d . . .
H15 H 0.5013 0.7481 0.2653 0.099 Uiso 1 1 calc R . .
C2 C 0.9193(8) 1.5525(7) 0.1806(2) 0.084(2) Uani 1 1 d . . .
H2A H 0.9948 1.6225 0.1906 0.101 Uiso 1 1 calc R . .
H2B H 0.8605 1.5321 0.2061 0.101 Uiso 1 1 calc R . .
C1 C 0.8731(8) 1.5833(8) 0.1352(3) 0.098(3) Uani 1 1 d . . .
H1A H 0.9297 1.6002 0.1097 0.146 Uiso 1 1 calc R . .
H1B H 0.8649 1.6533 0.1409 0.146 Uiso 1 1 calc R . .
H1C H 0.7957 1.5159 0.1266 0.146 Uiso 1 1 calc R . .
Cl1 Cl 0.6667 0.3333 0.2978(2) 0.1309(18) Uani 1 3 d S . .
O3 O 0.3333 0.6667 0.1922(4) 0.230(9) Uani 1 3 d S . .
O1 O 0.6394(10) 0.4185(8) 0.3041(4) 0.208(4) Uani 1 1 d . . .
O4 O 0.2329(8) 0.6614(11) 0.1290(3) 0.202(4) Uani 1 1 d . . .
O2 O 0.6667 0.3333 0.2418(12) 0.371(17) Uani 1 3 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.141(5) 2_765 ?
Fe1 N1 2.141(5) . ?
Fe1 N1 2.141(5) 3_675 ?
Fe1 N2 2.271(5) 3_675 ?
Fe1 N2 2.271(5) . ?
Fe1 N2 2.271(5) 2_765 ?
Cl2 O3 1.308(12) . ?
Cl2 O4 1.329(7) . ?
Cl2 O4 1.329(7) 3_565 ?
Cl2 O4 1.329(6) 2_665 ?
N2 C8 1.283(7) . ?
N2 C10 1.486(7) . ?
C11 C12 1.371(8) . ?
C11 C16 1.382(8) . ?
C11 C10 1.520(8) . ?
N1 C7 1.298(7) . ?
N1 C6 1.388(7) . ?
C8 C7 1.432(7) . ?
C8 H8 0.9300 . ?
C7 N3 1.385(7) . ?
N3 C5 1.359(7) . ?
N3 C4 1.462(8) . ?
C9 C10 1.517(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C6 C5 1.331(9) . ?
C6 H6 0.9300 . ?
C4 C3 1.480(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C14 C15 1.358(12) . ?
C14 C13 1.375(12) . ?
C14 H14 0.9300 . ?
C13 C12 1.376(9) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C16 C15 1.379(10) . ?
C16 H16 0.9300 . ?
C3 C2 1.489(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C15 H15 0.9300 . ?
C2 C1 1.532(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
Cl1 O1 1.306(8) 3_665 ?
Cl1 O1 1.306(8) 2_655 ?
Cl1 O1 1.306(8) . ?
Cl1 O2 1.57(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 92.3(2) 2_765 . ?
N1 Fe1 N1 92.3(2) 2_765 3_675 ?
N1 Fe1 N1 92.3(2) . 3_675 ?
N1 Fe1 N2 164.92(17) 2_765 3_675 ?
N1 Fe1 N2 96.32(16) . 3_675 ?
N1 Fe1 N2 75.08(16) 3_675 3_675 ?
N1 Fe1 N2 96.32(16) 2_765 . ?
N1 Fe1 N2 75.08(16) . . ?
N1 Fe1 N2 164.92(17) 3_675 . ?
N2 Fe1 N2 97.86(15) 3_675 . ?
N1 Fe1 N2 75.08(16) 2_765 2_765 ?
N1 Fe1 N2 164.92(17) . 2_765 ?
N1 Fe1 N2 96.32(16) 3_675 2_765 ?
N2 Fe1 N2 97.86(15) 3_675 2_765 ?
N2 Fe1 N2 97.86(15) . 2_765 ?
O3 Cl2 O4 110.4(4) . . ?
O3 Cl2 O4 110.4(4) . 3_565 ?
O4 Cl2 O4 108.6(4) . 3_565 ?
O3 Cl2 O4 110.4(4) . 2_665 ?
O4 Cl2 O4 108.6(4) . 2_665 ?
O4 Cl2 O4 108.6(4) 3_565 2_665 ?
C8 N2 C10 120.0(5) . . ?
C8 N2 Fe1 113.0(4) . . ?
C10 N2 Fe1 126.9(4) . . ?
C12 C11 C16 118.3(6) . . ?
C12 C11 C10 119.7(5) . . ?
C16 C11 C10 122.0(5) . . ?
C7 N1 C6 106.7(5) . . ?
C7 N1 Fe1 113.5(4) . . ?
C6 N1 Fe1 139.6(4) . . ?
N2 C8 C7 116.1(5) . . ?
N2 C8 H8 122.0 . . ?
C7 C8 H8 122.0 . . ?
N1 C7 N3 110.2(5) . . ?
N1 C7 C8 122.3(5) . . ?
N3 C7 C8 127.4(5) . . ?
C5 N3 C7 106.1(5) . . ?
C5 N3 C4 124.4(5) . . ?
C7 N3 C4 129.3(5) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C9 115.2(5) . . ?
N2 C10 C11 109.1(4) . . ?
C9 C10 C11 109.9(6) . . ?
N2 C10 H10 107.4 . . ?
C9 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C5 C6 N1 108.9(6) . . ?
C5 C6 H6 125.6 . . ?
N1 C6 H6 125.6 . . ?
N3 C4 C3 115.2(6) . . ?
N3 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
N3 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C15 C14 C13 121.2(7) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C13 C12 117.8(8) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C6 C5 N3 108.0(5) . . ?
C6 C5 H5 126.0 . . ?
N3 C5 H5 126.0 . . ?
C11 C12 C13 122.5(7) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C15 C16 C11 119.9(7) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C4 C3 C2 114.3(6) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C3 C2 C1 110.1(7) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 Cl1 O1 118.2(3) 3_665 2_655 ?
O1 Cl1 O1 118.2(3) 3_665 . ?
O1 Cl1 O1 118.2(3) 2_655 . ?
O1 Cl1 O2 97.8(6) 3_665 . ?
O1 Cl1 O2 97.8(6) 2_655 . ?
O1 Cl1 O2 97.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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 1426221'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H69 Fe N9, 2(Cl O4)'
_chemical_formula_sum            'C51 H69 Cl2 Fe N9 O8'
_chemical_formula_weight         1062.90
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'P2(1)3  '
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'

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

_cell_length_a                   17.4496(4)
_cell_length_b                   17.4496(4)
_cell_length_c                   17.4496(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5313.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4297
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      25.07

_exptl_crystal_description       tetrahedron
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17465
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3256
_reflns_number_gt                2473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1089P)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    constr
_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   -0.04(4)
_refine_ls_number_reflns         3256
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7013(3) 0.1946(2) 0.9102(3) 0.0332(10) Uani 1 1 d . . .
C2 C 0.8189(3) 0.1509(3) 0.8966(3) 0.0433(11) Uani 1 1 d . . .
H2 H 0.8639 0.1206 0.9009 0.052 Uiso 1 1 calc R . .
C3 C 0.8106(3) 0.2172(3) 0.8551(3) 0.0397(11) Uani 1 1 d . . .
H3 H 0.8496 0.2407 0.8253 0.048 Uiso 1 1 calc R . .
C4 C 0.6244(3) 0.2124(3) 0.9299(3) 0.0370(11) Uani 1 1 d . . .
H4 H 0.5940 0.1803 0.9617 0.044 Uiso 1 1 calc R . .
C5 C 0.5212(3) 0.3026(3) 0.9224(3) 0.0358(10) Uani 1 1 d . . .
H5 H 0.5254 0.3572 0.9394 0.043 Uiso 1 1 calc R . .
C6 C 0.4683(3) 0.3004(3) 0.8532(3) 0.0368(10) Uani 1 1 d . . .
C7 C 0.4620(3) 0.2345(3) 0.8090(3) 0.0402(12) Uani 1 1 d . . .
H7 H 0.4933 0.1913 0.8201 0.048 Uiso 1 1 calc R . .
C8 C 0.4108(3) 0.2313(3) 0.7495(3) 0.0492(13) Uani 1 1 d . . .
H8 H 0.4057 0.1852 0.7210 0.059 Uiso 1 1 calc R . .
C9 C 0.3668(3) 0.2938(4) 0.7305(3) 0.0556(14) Uani 1 1 d . . .
H9 H 0.3334 0.2920 0.6876 0.067 Uiso 1 1 calc R . .
C10 C 0.3720(3) 0.3597(3) 0.7750(3) 0.0494(13) Uani 1 1 d . . .
H10 H 0.3409 0.4028 0.7631 0.059 Uiso 1 1 calc R . .
C11 C 0.4218(3) 0.3632(3) 0.8363(3) 0.0414(11) Uani 1 1 d . . .
H11 H 0.4244 0.4082 0.8669 0.050 Uiso 1 1 calc R . .
C12 C 0.4820(3) 0.2572(3) 0.9868(3) 0.0419(11) Uani 1 1 d . . .
H12A H 0.4748 0.2040 0.9705 0.063 Uiso 1 1 calc R . .
H12B H 0.4320 0.2802 0.9981 0.063 Uiso 1 1 calc R . .
H12C H 0.5141 0.2586 1.0328 0.063 Uiso 1 1 calc R . .
C13 C 0.7331(3) 0.0723(3) 0.9824(3) 0.0451(12) Uani 1 1 d . . .
H13A H 0.6847 0.0827 1.0102 0.054 Uiso 1 1 calc R . .
H13B H 0.7746 0.0687 1.0209 0.054 Uiso 1 1 calc R . .
C14 C 0.7262(4) -0.0020(3) 0.9428(3) 0.0538(14) Uani 1 1 d . . .
H14A H 0.7714 -0.0101 0.9095 0.065 Uiso 1 1 calc R . .
H14B H 0.6799 -0.0019 0.9099 0.065 Uiso 1 1 calc R . .
C15 C 0.7205(4) -0.0676(3) 1.0020(3) 0.0545(14) Uani 1 1 d . . .
H15A H 0.7663 -0.0660 1.0354 0.065 Uiso 1 1 calc R . .
H15B H 0.6750 -0.0587 1.0347 0.065 Uiso 1 1 calc R . .
C16 C 0.7147(5) -0.1442(3) 0.9678(4) 0.0709(18) Uani 1 1 d . . .
H16A H 0.7581 -0.1520 0.9322 0.085 Uiso 1 1 calc R . .
H16B H 0.6667 -0.1474 0.9376 0.085 Uiso 1 1 calc R . .
C17 C 0.7150(4) -0.2075(3) 1.0270(4) 0.0659(16) Uani 1 1 d . . .
H17A H 0.7107 -0.2573 1.0012 0.099 Uiso 1 1 calc R . .
H17B H 0.6715 -0.2008 1.0619 0.099 Uiso 1 1 calc R . .
H17C H 0.7629 -0.2056 1.0562 0.099 Uiso 1 1 calc R . .
Cl1 Cl 0.48563(8) 0.01437(8) 0.98563(8) 0.0494(5) Uani 1 3 d S . .
Cl2 Cl 0.97082(7) 0.97082(7) 0.97082(7) 0.0403(5) Uani 1 3 d S . .
Fe1 Fe 0.67280(3) 0.32720(3) 0.82720(3) 0.0306(3) Uani 1 3 d S . .
N1 N 0.7375(2) 0.2440(2) 0.8634(2) 0.0348(8) Uani 1 1 d . . .
N2 N 0.7494(2) 0.1369(2) 0.9308(2) 0.0392(9) Uani 1 1 d . . .
N3 N 0.5991(2) 0.2760(2) 0.9012(2) 0.0317(8) Uani 1 1 d . . .
O1 O 0.5432(3) 0.0602(3) 1.0217(3) 0.0762(13) Uani 1 1 d . . .
O2 O 0.4378(2) 0.0622(2) 0.9378(2) 0.080(2) Uani 1 3 d S . .
O3 O 0.9713(4) 1.0449(3) 0.9424(4) 0.130(3) Uani 1 1 d . . .
O4 O 0.9250(3) 0.9250(3) 0.9250(3) 0.108(3) Uani 1 3 d S . .


_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 1.344(6) . ?
C1 N2 1.358(6) . ?
C1 C4 1.420(6) . ?
C2 C3 1.372(7) . ?
C2 N2 1.374(6) . ?
C2 H2 0.9500 . ?
C3 N1 1.368(6) . ?
C3 H3 0.9500 . ?
C4 N3 1.296(6) . ?
C4 H4 0.9500 . ?
C5 N3 1.483(6) . ?
C5 C6 1.521(6) . ?
C5 C12 1.536(6) . ?
C5 H5 1.0000 . ?
C6 C7 1.389(6) . ?
C6 C11 1.395(6) . ?
C7 C8 1.370(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.471(6) . ?
C13 C14 1.473(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.545(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.468(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.512(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cl1 O1 1.430(4) 6_456 ?
Cl1 O1 1.430(4) 12_565 ?
Cl1 O1 1.430(4) . ?
Cl1 O2 1.445(8) . ?
Cl2 O4 1.385(9) . ?
Cl2 O3 1.385(5) 5 ?
Cl2 O3 1.385(5) 9 ?
Cl2 O3 1.385(5) . ?
Fe1 N1 1.944(4) . ?
Fe1 N1 1.945(4) 7_665 ?
Fe1 N1 1.945(4) 10_646 ?
Fe1 N3 2.030(4) . ?
Fe1 N3 2.030(4) 10_646 ?
Fe1 N3 2.030(4) 7_665 ?

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 N2 110.2(4) . . ?
N1 C1 C4 116.8(4) . . ?
N2 C1 C4 133.0(4) . . ?
C3 C2 N2 106.6(4) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
N1 C3 C2 109.3(4) . . ?
N1 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
N3 C4 C1 114.6(4) . . ?
N3 C4 H4 122.7 . . ?
C1 C4 H4 122.7 . . ?
N3 C5 C6 110.5(4) . . ?
N3 C5 C12 115.4(4) . . ?
C6 C5 C12 107.3(4) . . ?
N3 C5 H5 107.8 . . ?
C6 C5 H5 107.8 . . ?
C12 C5 H5 107.8 . . ?
C7 C6 C11 119.2(4) . . ?
C7 C6 C5 120.6(4) . . ?
C11 C6 C5 120.0(4) . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.0(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 119.7(5) . . ?
C10 C11 H11 120.2 . . ?
C6 C11 H11 120.2 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 113.8(4) . . ?
N2 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 110.0(5) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 114.1(5) . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 112.9(5) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 Cl1 O1 109.2(2) 6_456 12_565 ?
O1 Cl1 O1 109.2(2) 6_456 . ?
O1 Cl1 O1 109.2(2) 12_565 . ?
O1 Cl1 O2 109.7(2) 6_456 . ?
O1 Cl1 O2 109.7(2) 12_565 . ?
O1 Cl1 O2 109.7(2) . . ?
O4 Cl2 O3 109.6(3) . 5 ?
O4 Cl2 O3 109.6(3) . 9 ?
O3 Cl2 O3 109.3(3) 5 9 ?
O4 Cl2 O3 109.6(3) . . ?
O3 Cl2 O3 109.3(3) 5 . ?
O3 Cl2 O3 109.3(3) 9 . ?
N1 Fe1 N1 89.90(17) . 7_665 ?
N1 Fe1 N1 89.90(17) . 10_646 ?
N1 Fe1 N1 89.90(17) 7_665 10_646 ?
N1 Fe1 N3 80.36(15) . . ?
N1 Fe1 N3 90.76(15) 7_665 . ?
N1 Fe1 N3 170.23(16) 10_646 . ?
N1 Fe1 N3 90.76(15) . 10_646 ?
N1 Fe1 N3 170.23(16) 7_665 10_646 ?
N1 Fe1 N3 80.35(15) 10_646 10_646 ?
N3 Fe1 N3 98.96(14) . 10_646 ?
N1 Fe1 N3 170.23(16) . 7_665 ?
N1 Fe1 N3 80.35(15) 7_665 7_665 ?
N1 Fe1 N3 90.76(15) 10_646 7_665 ?
N3 Fe1 N3 98.96(14) . 7_665 ?
N3 Fe1 N3 98.96(14) 10_646 7_665 ?
C1 N1 C3 106.4(4) . . ?
C1 N1 Fe1 113.8(3) . . ?
C3 N1 Fe1 139.7(3) . . ?
C1 N2 C2 107.4(4) . . ?
C1 N2 C13 127.6(4) . . ?
C2 N2 C13 124.9(4) . . ?
C4 N3 C5 119.0(4) . . ?
C4 N3 Fe1 114.0(3) . . ?
C5 N3 Fe1 127.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_l1
_database_code_depnum_ccdc_archive 'CCDC 1426222'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H69 Fe N9, 2(Cl O4)'
_chemical_formula_sum            'C51 H69 Cl2 Fe N9 O8'
_chemical_formula_weight         1062.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           'Cubic '
_symmetry_space_group_name_H-M   'P 21 3 '
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'

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

_cell_length_a                   17.467(2)
_cell_length_b                   17.467(2)
_cell_length_c                   17.467(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5328.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1729
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       tetrahedron
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_T_max  0.6880
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4903
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         24.95
_reflns_number_total             2375
_reflns_number_gt                2171
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.1279P)²+3.9572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2375
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_restrained_S_all      0.820
_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
Fe1 Fe 0.07690(4) 0.57690(4) -0.07690(4) 0.0345(3) Uani 1 3 d S . .
C1 C 0.0477(3) 0.6598(3) 0.0555(3) 0.0366(12) Uani 1 1 d . . .
C2 C -0.0611(3) 0.6050(3) 0.0332(3) 0.0436(13) Uani 1 1 d . . .
H2 H -0.0990 0.5756 0.0102 0.052 Uiso 1 1 calc R . .
C3 C -0.0690(3) 0.6464(3) 0.0991(3) 0.0412(12) Uani 1 1 d . . .
H3 H -0.1129 0.6506 0.1289 0.049 Uiso 1 1 calc R . .
C4 C 0.0155(3) 0.7332(3) 0.1778(3) 0.0483(14) Uani 1 1 d . . .
H4A H -0.0263 0.7696 0.1814 0.058 Uiso 1 1 calc R . .
H4B H 0.0620 0.7617 0.1676 0.058 Uiso 1 1 calc R . .
C5 C 0.0236(4) 0.6928(4) 0.2525(3) 0.0585(18) Uani 1 1 d . . .
H5A H 0.0695 0.6616 0.2521 0.070 Uiso 1 1 calc R . .
H5B H -0.0200 0.6594 0.2607 0.070 Uiso 1 1 calc R . .
C6 C 0.0284(4) 0.7514(4) 0.3174(4) 0.0608(17) Uani 1 1 d . . .
H6A H 0.0721 0.7844 0.3082 0.073 Uiso 1 1 calc R . .
H6B H -0.0171 0.7832 0.3159 0.073 Uiso 1 1 calc R . .
C7 C 0.0353(5) 0.7186(4) 0.3941(4) 0.073(2) Uani 1 1 d . . .
H7A H 0.0826 0.6895 0.3969 0.087 Uiso 1 1 calc R . .
H7B H -0.0066 0.6831 0.4022 0.087 Uiso 1 1 calc R . .
C8 C 0.0350(4) 0.7770(4) 0.4579(4) 0.0644(18) Uani 1 1 d . . .
H8A H 0.0734 0.8150 0.4481 0.097 Uiso 1 1 calc R . .
H8B H 0.0456 0.7520 0.5057 0.097 Uiso 1 1 calc R . .
H8C H -0.0144 0.8011 0.4603 0.097 Uiso 1 1 calc R . .
C9 C 0.1250(3) 0.6802(3) 0.0377(3) 0.0367(12) Uani 1 1 d . . .
H9 H 0.1546 0.7110 0.0695 0.044 Uiso 1 1 calc R . .
C10 C 0.2291(3) 0.6722(3) -0.0517(3) 0.0401(12) Uani 1 1 d . . .
H10 H 0.2255 0.6888 -0.1051 0.048 Uiso 1 1 calc R . .
C11 C 0.2681(3) 0.7372(3) -0.0068(4) 0.0494(14) Uani 1 1 d . . .
H11A H 0.2359 0.7818 -0.0075 0.074 Uiso 1 1 calc R . .
H11B H 0.3164 0.7492 -0.0301 0.074 Uiso 1 1 calc R . .
H11C H 0.2762 0.7213 0.0451 0.074 Uiso 1 1 calc R . .
C12 C 0.2818(3) 0.6032(3) -0.0499(3) 0.0410(12) Uani 1 1 d . . .
C13 C 0.2877(3) 0.5596(3) 0.0157(3) 0.0441(14) Uani 1 1 d . . .
H13 H 0.2572 0.5709 0.0579 0.053 Uiso 1 1 calc R . .
C14 C 0.3389(4) 0.4990(4) 0.0188(4) 0.0513(15) Uani 1 1 d . . .
H14 H 0.3432 0.4703 0.0635 0.062 Uiso 1 1 calc R . .
C15 C 0.3835(4) 0.4808(4) -0.0439(4) 0.0584(17) Uani 1 1 d . . .
H15 H 0.4171 0.4395 -0.0417 0.070 Uiso 1 1 calc R . .
C16 C 0.3782(3) 0.5242(4) -0.1099(4) 0.0584(17) Uani 1 1 d . . .
H16 H 0.4083 0.5120 -0.1522 0.070 Uiso 1 1 calc R . .
C17 C 0.3275(3) 0.5868(4) -0.1135(3) 0.0464(13) Uani 1 1 d . . .
H17 H 0.3244 0.6168 -0.1575 0.056 Uiso 1 1 calc R . .
Cl1 Cl 0.23618(9) 0.26382(9) 0.73618(9) 0.0516(6) Uani 1 3 d S . .
Cl2 Cl 0.22087(8) 0.22087(8) 0.22087(8) 0.0441(6) Uani 1 3 d S . .
N1 N 0.0121(2) 0.6140(3) 0.0068(2) 0.0365(10) Uani 1 1 d . . .
N2 N 0.0007(3) 0.6807(2) 0.1128(3) 0.0423(11) Uani 1 1 d . . .
N3 N 0.1505(2) 0.6526(2) -0.0261(2) 0.0347(10) Uani 1 1 d . . .
O1 O 0.1896(3) 0.2062(3) 0.7713(3) 0.0742(14) Uani 1 1 d . . .
O2 O 0.1882(3) 0.3118(3) 0.6882(3) 0.078(2) Uani 1 3 d S . .
O3 O 0.1750(3) 0.1750(3) 0.1750(3) 0.113(4) Uani 1 3 d S . .
O4 O 0.2959(3) 0.2226(4) 0.1911(5) 0.123(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
Fe1 N1 1.960(4) . ?
Fe1 N1 1.960(4) 8 ?
Fe1 N1 1.960(4) 11_455 ?
Fe1 N3 2.046(4) . ?
Fe1 N3 2.046(4) 11_455 ?
Fe1 N3 2.046(4) 8 ?
C1 N2 1.346(7) . ?
C1 N1 1.321(7) . ?
C1 C9 1.431(7) . ?
C2 C3 1.366(8) . ?
C2 N1 1.367(7) . ?
C2 H2 0.9300 . ?
C3 N2 1.377(7) . ?
C3 H3 0.9300 . ?
C4 N2 1.482(7) . ?
C4 C5 1.491(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.529(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.463(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.510(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N3 1.294(7) . ?
C9 H9 0.9300 . ?
C10 N3 1.483(6) . ?
C10 C12 1.516(7) . ?
C10 C11 1.539(8) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.380(7) . ?
C12 C17 1.398(7) . ?
C13 C14 1.388(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.410(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
Cl1 O1 1.432(5) 6_456 ?
Cl1 O1 1.432(5) 12_565 ?
Cl1 O1 1.432(5) . ?
Cl1 O2 1.450(9) . ?
Cl2 O3 1.388(10) . ?
Cl2 O4 1.410(6) . ?
Cl2 O4 1.410(5) 5 ?
Cl2 O4 1.410(5) 9 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 90.41(19) . 8 ?
N1 Fe1 N1 90.41(18) . 11_455 ?
N1 Fe1 N1 90.41(18) 8 11_455 ?
N1 Fe1 N3 79.98(17) . . ?
N1 Fe1 N3 170.24(18) 8 . ?
N1 Fe1 N3 91.35(17) 11_455 . ?
N1 Fe1 N3 170.24(18) . 11_455 ?
N1 Fe1 N3 91.35(16) 8 11_455 ?
N1 Fe1 N3 79.98(17) 11_455 11_455 ?
N3 Fe1 N3 98.40(16) . 11_455 ?
N1 Fe1 N3 91.35(17) . 8 ?
N1 Fe1 N3 79.98(17) 8 8 ?
N1 Fe1 N3 170.24(18) 11_455 8 ?
N3 Fe1 N3 98.40(16) . 8 ?
N3 Fe1 N3 98.40(16) 11_455 8 ?
N2 C1 N1 110.8(5) . . ?
N2 C1 C9 132.0(5) . . ?
N1 C1 C9 117.1(5) . . ?
C3 C2 N1 108.5(5) . . ?
C3 C2 H2 125.8 . . ?
N1 C2 H2 125.8 . . ?
C2 C3 N2 106.7(5) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
N2 C4 C5 113.3(5) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 109.7(5) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 C5 114.9(5) . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 C8 114.2(6) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C1 114.8(5) . . ?
N3 C9 H9 122.6 . . ?
C1 C9 H9 122.6 . . ?
N3 C10 C12 111.8(4) . . ?
N3 C10 C11 115.3(4) . . ?
C12 C10 C11 107.9(4) . . ?
N3 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 120.3(5) . . ?
C13 C12 C10 120.1(5) . . ?
C17 C12 C10 119.5(5) . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 118.8(5) . . ?
C12 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
O1 Cl1 O1 109.9(2) 6_456 12_565 ?
O1 Cl1 O1 109.9(2) 6_456 . ?
O1 Cl1 O1 109.9(2) 12_565 . ?
O1 Cl1 O2 109.0(2) 6_456 . ?
O1 Cl1 O2 109.0(2) 12_565 . ?
O1 Cl1 O2 109.0(2) . . ?
O3 Cl2 O4 109.6(3) . . ?
O3 Cl2 O4 109.6(3) . 5 ?
O4 Cl2 O4 109.4(3) . 5 ?
O3 Cl2 O4 109.6(3) . 9 ?
O4 Cl2 O4 109.4(3) . 9 ?
O4 Cl2 O4 109.4(3) 5 9 ?
C1 N1 C2 107.0(4) . . ?
C1 N1 Fe1 114.1(3) . . ?
C2 N1 Fe1 138.8(4) . . ?
C1 N2 C3 106.9(4) . . ?
C1 N2 C4 129.2(5) . . ?
C3 N2 C4 123.8(4) . . ?
C9 N3 C10 119.5(4) . . ?
C9 N3 Fe1 113.4(3) . . ?
C10 N3 Fe1 126.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        24.95
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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 1426223'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H63 Fe N9, 2(Cl O4), 0.83(C4 H10 O), 0.17(C2 H3 N)'
_chemical_formula_sum            'C51.66 H71.80 Cl2 Fe N9.17 O8.83'
_chemical_formula_weight         1089.29

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  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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                   21.3124(16)
_cell_length_b                   11.3534(7)
_cell_length_c                   22.9705(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.571(2)
_cell_angle_gamma                90.00
_cell_volume                     5480.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4393
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      23.21

_exptl_crystal_description       column
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2306
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8089
_exptl_absorpt_correction_T_max  0.8558
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29552
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.36
_reflns_number_total             9912
_reflns_number_gt                5434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1323P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9912
_refine_ls_number_parameters     697
_refine_ls_number_restraints     622
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2470
_refine_ls_wR_factor_gt          0.1999
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C45 C 0.7642(3) -0.2627(6) 0.4023(3) 0.0638(18) Uani 0.49(4) 1 d PDU A 7
H45A H 0.7278 -0.3151 0.4055 0.077 Uiso 0.49(4) 1 calc PR A 7
H45B H 0.7642 -0.1988 0.4316 0.077 Uiso 0.49(4) 1 calc PR A 7
C46 C 0.8251(9) -0.332(2) 0.4177(9) 0.071(3) Uani 0.49(4) 1 d PDU A 7
H46A H 0.8619 -0.2781 0.4209 0.086 Uiso 0.49(4) 1 calc PR A 7
H46B H 0.8283 -0.3891 0.3856 0.086 Uiso 0.49(4) 1 calc PR A 7
C47 C 0.8278(12) -0.399(2) 0.4761(10) 0.077(4) Uani 0.49(4) 1 d PDU A 7
H47A H 0.8150 -0.3460 0.5061 0.093 Uiso 0.49(4) 1 calc PR A 7
H47B H 0.7971 -0.4656 0.4702 0.093 Uiso 0.49(4) 1 calc PR A 7
C48 C 0.8936(13) -0.447(3) 0.4985(12) 0.103(6) Uani 0.49(4) 1 d PDU A 7
H48A H 0.8934 -0.4892 0.5358 0.155 Uiso 0.49(4) 1 calc PR A 7
H48B H 0.9240 -0.3820 0.5050 0.155 Uiso 0.49(4) 1 calc PR A 7
H48C H 0.9060 -0.5016 0.4693 0.155 Uiso 0.49(4) 1 calc PR A 7
C45' C 0.7642(3) -0.2627(6) 0.4023(3) 0.0638(18) Uani 0.51(4) 1 d PDU A 8
H45C H 0.7369 -0.3334 0.4017 0.077 Uiso 0.51(4) 1 calc PR A 8
H45D H 0.7503 -0.2053 0.4300 0.077 Uiso 0.51(4) 1 calc PR A 8
C46' C 0.8318(8) -0.297(2) 0.4249(8) 0.074(3) Uani 0.51(4) 1 d PDU A 8
H46C H 0.8586 -0.2254 0.4305 0.089 Uiso 0.51(4) 1 calc PR A 8
H46D H 0.8477 -0.3474 0.3953 0.089 Uiso 0.51(4) 1 calc PR A 8
C47' C 0.8379(10) -0.364(2) 0.4837(9) 0.082(4) Uani 0.51(4) 1 d PDU A 8
H47C H 0.8174 -0.3177 0.5119 0.099 Uiso 0.51(4) 1 calc PR A 8
H47D H 0.8152 -0.4402 0.4771 0.099 Uiso 0.51(4) 1 calc PR A 8
C48' C 0.9062(11) -0.387(3) 0.5102(12) 0.116(7) Uani 0.51(4) 1 d PDU A 8
H48D H 0.9081 -0.4263 0.5483 0.174 Uiso 0.51(4) 1 calc PR A 8
H48E H 0.9291 -0.3116 0.5160 0.174 Uiso 0.51(4) 1 calc PR A 8
H48F H 0.9259 -0.4367 0.4835 0.174 Uiso 0.51(4) 1 calc PR A 8
C29 C 0.9475(3) 0.2892(7) 0.2031(3) 0.0618(18) Uani 0.773(11) 1 d PDU B 5
H29A H 0.9862 0.2982 0.2333 0.074 Uiso 0.773(11) 1 calc PR B 5
H29B H 0.9223 0.3626 0.2028 0.074 Uiso 0.773(11) 1 calc PR B 5
C30 C 0.9667(5) 0.2729(11) 0.1438(4) 0.075(3) Uani 0.773(11) 1 d PDU B 5
H30A H 0.9978 0.2077 0.1465 0.090 Uiso 0.773(11) 1 calc PR B 5
H30B H 0.9885 0.3454 0.1338 0.090 Uiso 0.773(11) 1 calc PR B 5
C31 C 0.9129(5) 0.2465(12) 0.0940(4) 0.091(3) Uani 0.773(11) 1 d PDU B 5
H31A H 0.8821 0.3124 0.0912 0.109 Uiso 0.773(11) 1 calc PR B 5
H31B H 0.8907 0.1749 0.1046 0.109 Uiso 0.773(11) 1 calc PR B 5
C32 C 0.9309(7) 0.2276(19) 0.0334(5) 0.132(5) Uani 0.773(11) 1 d PDU B 5
H32A H 0.8924 0.2124 0.0046 0.198 Uiso 0.773(11) 1 calc PR B 5
H32B H 0.9597 0.1599 0.0348 0.198 Uiso 0.773(11) 1 calc PR B 5
H32C H 0.9522 0.2982 0.0218 0.198 Uiso 0.773(11) 1 calc PR B 5
C29' C 0.9475(3) 0.2892(7) 0.2031(3) 0.0618(18) Uani 0.227(11) 1 d PDU B 6
H29C H 0.9930 0.2764 0.2192 0.074 Uiso 0.227(11) 1 calc PR B 6
H29D H 0.9338 0.3629 0.2204 0.074 Uiso 0.227(11) 1 calc PR B 6
C30' C 0.9389(17) 0.301(2) 0.1356(9) 0.075(3) Uani 0.227(11) 1 d PDU B 6
H30C H 0.8930 0.3087 0.1195 0.090 Uiso 0.227(11) 1 calc PR B 6
H30D H 0.9603 0.3740 0.1255 0.090 Uiso 0.227(11) 1 calc PR B 6
C31' C 0.9662(19) 0.196(3) 0.1066(11) 0.086(4) Uani 0.227(11) 1 d PDU B 6
H31C H 1.0101 0.1807 0.1271 0.103 Uiso 0.227(11) 1 calc PR B 6
H31D H 0.9403 0.1251 0.1116 0.103 Uiso 0.227(11) 1 calc PR B 6
C32' C 0.967(3) 0.213(5) 0.0410(13) 0.117(9) Uani 0.227(11) 1 d PDU B 6
H32D H 0.9842 0.1422 0.0249 0.175 Uiso 0.227(11) 1 calc PR B 6
H32E H 0.9946 0.2806 0.0357 0.175 Uiso 0.227(11) 1 calc PR B 6
H32F H 0.9241 0.2282 0.0203 0.175 Uiso 0.227(11) 1 calc PR B 6
Cl1 Cl 0.88399(9) 0.85002(18) 0.70664(12) 0.0490(6) Uiso 0.830(5) 1 d PDU C 4
O1 O 0.8307(3) 0.9261(5) 0.7003(3) 0.0672(18) Uiso 0.830(5) 1 d PDU C 4
O2 O 0.8689(3) 0.7519(5) 0.6683(3) 0.084(2) Uiso 0.830(5) 1 d PDU C 4
O3 O 0.9360(3) 0.9144(6) 0.6888(3) 0.089(2) Uiso 0.830(5) 1 d PDU C 4
O4 O 0.9004(3) 0.8119(6) 0.7651(3) 0.092(2) Uiso 0.830(5) 1 d PDU C 4
O9 O 0.8075(3) 0.9544(6) 0.5071(3) 0.0644(18) Uiso 0.830(5) 1 d PU C 4
C50 C 0.7601(13) 0.965(2) 0.5412(16) 0.080(3) Uiso 0.830(5) 1 d PU C 4
H50A H 0.7243 1.0091 0.5179 0.096 Uiso 0.830(5) 1 calc PR C 4
H50B H 0.7769 1.0141 0.5760 0.096 Uiso 0.830(5) 1 calc PR C 4
C49 C 0.7349(7) 0.8572(11) 0.5622(6) 0.085(4) Uiso 0.830(5) 1 d PU C 4
H49A H 0.7028 0.8766 0.5867 0.127 Uiso 0.830(5) 1 calc PR C 4
H49B H 0.7695 0.8125 0.5857 0.127 Uiso 0.830(5) 1 calc PR C 4
H49C H 0.7153 0.8097 0.5284 0.127 Uiso 0.830(5) 1 calc PR C 4
C51 C 0.8671(6) 0.9307(11) 0.5413(6) 0.102(4) Uiso 0.830(5) 1 d PU C 4
H51A H 0.8682 0.8487 0.5561 0.122 Uiso 0.830(5) 1 calc PR C 4
H51B H 0.8746 0.9844 0.5757 0.122 Uiso 0.830(5) 1 calc PR C 4
C52 C 0.9193(7) 0.9484(12) 0.5029(7) 0.133(5) Uiso 0.830(5) 1 d PU C 4
H52A H 0.9610 0.9313 0.5264 0.200 Uiso 0.830(5) 1 calc PR C 4
H52B H 0.9184 1.0301 0.4890 0.200 Uiso 0.830(5) 1 calc PR C 4
H52C H 0.9115 0.8951 0.4689 0.200 Uiso 0.830(5) 1 calc PR C 4
Cl1' Cl 0.8797(5) 0.8515(10) 0.6748(7) 0.063(3) Uiso 0.170(5) 1 d PDU C 5
O1' O 0.9265(11) 0.770(2) 0.6984(13) 0.103(8) Uiso 0.170(5) 1 d PDU C 5
O2' O 0.8881(14) 0.9618(18) 0.7071(13) 0.099(8) Uiso 0.170(5) 1 d PDU C 5
O3' O 0.8176(8) 0.810(2) 0.6772(13) 0.093(8) Uiso 0.170(5) 1 d PDU C 5
O4' O 0.8859(15) 0.878(3) 0.6155(9) 0.141(14) Uiso 0.170(5) 1 d PDU C 5
N10' N 0.792(2) 1.003(4) 0.518(2) 0.076(9) Uiso 0.170(5) 1 d PDU C 5
C49' C 0.757(6) 0.957(11) 0.544(7) 0.076(6) Uiso 0.170(5) 1 d PDU C 5
C50' C 0.728(3) 0.878(5) 0.578(3) 0.084(11) Uiso 0.170(5) 1 d PDU C 5
H50C H 0.7562 0.8632 0.6151 0.127 Uiso 0.170(5) 1 d PR C 5
H50D H 0.7175 0.8032 0.5570 0.127 Uiso 0.170(5) 1 d PR C 5
H50E H 0.6884 0.9147 0.5857 0.127 Uiso 0.170(5) 1 d PR C 5
O5 O 0.4028(5) 0.8330(8) 0.0962(6) 0.069(4) Uiso 0.493(13) 1 d PDU D 2
O6 O 0.4444(4) 1.0149(8) 0.1090(6) 0.062(3) Uiso 0.493(13) 1 d PDU D 2
O7 O 0.4045(7) 0.9324(10) 0.1873(4) 0.099(5) Uiso 0.493(13) 1 d PDU D 2
O8 O 0.3348(4) 0.9928(10) 0.1047(7) 0.092(4) Uiso 0.493(13) 1 d PDU D 2
O5' O 0.3978(5) 0.8213(7) 0.1156(5) 0.054(3) Uiso 0.507(13) 1 d PDU D 3
O6' O 0.4530(4) 1.0015(9) 0.1360(6) 0.070(3) Uiso 0.507(13) 1 d PDU D 3
O7' O 0.3618(7) 0.9546(10) 0.1740(5) 0.102(4) Uiso 0.507(13) 1 d PDU D 3
O8' O 0.3532(5) 1.0009(8) 0.0764(4) 0.069(3) Uiso 0.507(13) 1 d PDU D 3
C1 C 0.6534(3) 0.0239(5) 0.1420(2) 0.0312(13) Uani 1 1 d . . .
C2 C 0.6976(3) -0.0257(6) 0.0659(3) 0.0456(16) Uani 1 1 d . . .
H2 H 0.7037 -0.0494 0.0276 0.055 Uiso 1 1 calc R . .
C3 C 0.7438(3) -0.0036(6) 0.1124(3) 0.0444(16) Uani 1 1 d . . .
H3 H 0.7883 -0.0092 0.1123 0.053 Uiso 1 1 calc R . .
C4 C 0.6129(3) 0.0526(4) 0.1840(3) 0.0321(13) Uani 1 1 d . . .
H4 H 0.5677 0.0520 0.1746 0.038 Uiso 1 1 calc R . .
C5 C 0.6063(3) 0.1057(5) 0.2837(2) 0.0326(13) Uani 1 1 d . . .
H5 H 0.6303 0.1684 0.3087 0.039 Uiso 1 1 calc R . .
C6 C 0.6054(2) -0.0023(5) 0.3225(3) 0.0311(13) Uani 1 1 d . . .
C7 C 0.6099(3) 0.0119(5) 0.3831(3) 0.0396(15) Uani 1 1 d . . .
H7 H 0.6148 0.0886 0.3997 0.048 Uiso 1 1 calc R . .
C8 C 0.6071(3) -0.0849(6) 0.4199(3) 0.0464(16) Uani 1 1 d . . .
H8 H 0.6098 -0.0741 0.4612 0.056 Uiso 1 1 calc R . .
C9 C 0.6003(3) -0.1963(6) 0.3960(3) 0.0503(17) Uani 1 1 d . . .
H9 H 0.5991 -0.2626 0.4210 0.060 Uiso 1 1 calc R . .
C10 C 0.5954(3) -0.2119(6) 0.3356(3) 0.0489(17) Uani 1 1 d . . .
H10 H 0.5907 -0.2888 0.3191 0.059 Uiso 1 1 calc R . .
C11 C 0.5972(3) -0.1145(5) 0.2993(3) 0.0394(15) Uani 1 1 d . . .
H11 H 0.5927 -0.1253 0.2578 0.047 Uiso 1 1 calc R . .
C12 C 0.5402(3) 0.1523(5) 0.2633(3) 0.0433(16) Uani 1 1 d . . .
H12A H 0.5420 0.2181 0.2361 0.065 Uiso 1 1 calc R . .
H12B H 0.5222 0.1796 0.2975 0.065 Uiso 1 1 calc R . .
H12C H 0.5134 0.0895 0.2432 0.065 Uiso 1 1 calc R . .
C13 C 0.5775(3) -0.0331(5) 0.0500(3) 0.0412(15) Uani 1 1 d . . .
H13A H 0.5751 -0.0012 0.0095 0.049 Uiso 1 1 calc R . .
H13B H 0.5442 0.0058 0.0685 0.049 Uiso 1 1 calc R . .
C14 C 0.5657(3) -0.1654(5) 0.0469(3) 0.0478(17) Uani 1 1 d . . .
H14A H 0.5233 -0.1796 0.0229 0.057 Uiso 1 1 calc R . .
H14B H 0.5977 -0.2022 0.0260 0.057 Uiso 1 1 calc R . .
C15 C 0.5681(3) -0.2259(6) 0.1052(3) 0.0513(17) Uani 1 1 d . . .
H15A H 0.5361 -0.1896 0.1262 0.062 Uiso 1 1 calc R . .
H15B H 0.6106 -0.2124 0.1292 0.062 Uiso 1 1 calc R . .
C16 C 0.5560(3) -0.3574(6) 0.1005(4) 0.066(2) Uani 1 1 d . . .
H16A H 0.5585 -0.3908 0.1401 0.098 Uiso 1 1 calc R . .
H16B H 0.5882 -0.3946 0.0806 0.098 Uiso 1 1 calc R . .
H16C H 0.5136 -0.3718 0.0777 0.098 Uiso 1 1 calc R . .
C17 C 0.8474(3) 0.1896(5) 0.2233(3) 0.0353(14) Uani 1 1 d . B .
C18 C 0.9308(3) 0.0768(6) 0.2313(3) 0.0496(17) Uani 1 1 d . B .
H18 H 0.9731 0.0493 0.2321 0.059 Uiso 1 1 calc R . .
C19 C 0.8807(3) 0.0112(6) 0.2416(3) 0.0451(16) Uani 1 1 d . . .
H19 H 0.8816 -0.0705 0.2506 0.054 Uiso 1 1 calc R . .
C20 C 0.7998(3) 0.2818(5) 0.2146(3) 0.0379(14) Uani 1 1 d . . .
H20 H 0.8088 0.3608 0.2051 0.046 Uiso 1 1 calc R . .
C21 C 0.6892(3) 0.3283(5) 0.2076(3) 0.0357(14) Uani 1 1 d . . .
H21 H 0.6575 0.3045 0.2329 0.043 Uiso 1 1 calc R . .
C22 C 0.6569(3) 0.3122(5) 0.1434(3) 0.0365(14) Uani 1 1 d . . .
C23 C 0.6897(3) 0.2813(6) 0.0987(3) 0.0490(17) Uani 1 1 d . . .
H23 H 0.7342 0.2681 0.1076 0.059 Uiso 1 1 calc R . .
C24 C 0.6589(3) 0.2694(7) 0.0415(3) 0.0582(19) Uani 1 1 d . . .
H24 H 0.6819 0.2438 0.0117 0.070 Uiso 1 1 calc R . .
C25 C 0.5956(4) 0.2940(7) 0.0271(3) 0.062(2) Uani 1 1 d . . .
H25 H 0.5749 0.2887 -0.0127 0.074 Uiso 1 1 calc R . .
C26 C 0.5616(3) 0.3267(6) 0.0707(3) 0.0536(19) Uani 1 1 d . . .
H26 H 0.5175 0.3437 0.0610 0.064 Uiso 1 1 calc R . .
C27 C 0.5924(3) 0.3344(5) 0.1287(3) 0.0446(16) Uani 1 1 d . . .
H27 H 0.5689 0.3554 0.1589 0.054 Uiso 1 1 calc R . .
C28 C 0.7048(3) 0.4551(5) 0.2208(3) 0.0562(19) Uani 1 1 d . . .
H28A H 0.7285 0.4621 0.2611 0.084 Uiso 1 1 calc R . .
H28B H 0.6653 0.5007 0.2174 0.084 Uiso 1 1 calc R . .
H28C H 0.7308 0.4853 0.1927 0.084 Uiso 1 1 calc R . .
C33 C 0.7542(3) -0.0971(5) 0.3281(3) 0.0351(14) Uani 1 1 d . A .
C34 C 0.7450(4) -0.2741(6) 0.2917(4) 0.069(2) Uani 1 1 d . A .
H34 H 0.7432 -0.3575 0.2884 0.083 Uiso 1 1 calc R . .
C35 C 0.7381(3) -0.1966(5) 0.2462(3) 0.0512(18) Uani 1 1 d . . .
H35 H 0.7307 -0.2163 0.2054 0.061 Uiso 1 1 calc R . .
C36 C 0.7625(2) 0.0099(5) 0.3612(3) 0.0350(14) Uani 1 1 d . . .
H36 H 0.7714 0.0111 0.4031 0.042 Uiso 1 1 calc R . .
C37 C 0.7698(3) 0.2201(5) 0.3594(3) 0.0356(14) Uani 1 1 d . . .
H37 H 0.7407 0.2784 0.3361 0.043 Uiso 1 1 calc R . .
C38 C 0.8373(3) 0.2605(5) 0.3577(3) 0.0390(14) Uani 1 1 d . . .
C39 C 0.8887(3) 0.1837(6) 0.3694(3) 0.0449(16) Uani 1 1 d . . .
H39 H 0.8819 0.1029 0.3771 0.054 Uiso 1 1 calc R . .
C40 C 0.9501(3) 0.2263(8) 0.3699(3) 0.063(2) Uani 1 1 d . . .
H40 H 0.9852 0.1737 0.3777 0.076 Uiso 1 1 calc R . .
C41 C 0.9607(4) 0.3419(8) 0.3593(3) 0.069(2) Uani 1 1 d . . .
H41 H 1.0028 0.3694 0.3592 0.083 Uiso 1 1 calc R . .
C42 C 0.9102(4) 0.4193(7) 0.3487(4) 0.071(2) Uani 1 1 d . . .
H42 H 0.9172 0.5002 0.3415 0.085 Uiso 1 1 calc R . .
C43 C 0.8496(3) 0.3777(6) 0.3485(3) 0.0569(19) Uani 1 1 d . . .
H43 H 0.8150 0.4315 0.3418 0.068 Uiso 1 1 calc R . .
C44 C 0.7565(3) 0.2243(6) 0.4230(3) 0.0469(16) Uani 1 1 d . . .
H44A H 0.7144 0.1912 0.4243 0.070 Uiso 1 1 calc R . .
H44B H 0.7579 0.3062 0.4366 0.070 Uiso 1 1 calc R . .
H44C H 0.7889 0.1783 0.4487 0.070 Uiso 1 1 calc R . .
Cl2 Cl 0.39371(7) 0.94327(13) 0.12435(7) 0.0421(4) Uani 1 1 d DU . .
Fe2 Fe 0.73809(4) 0.07754(7) 0.24262(4) 0.0307(3) Uani 1 1 d . . .
N1 N 0.7155(2) 0.0288(4) 0.1603(2) 0.0344(11) Uani 1 1 d . . .
N2 N 0.6402(2) -0.0077(4) 0.0843(2) 0.0374(12) Uani 1 1 d . . .
N3 N 0.64302(19) 0.0792(3) 0.23533(19) 0.0255(10) Uani 1 1 d . . .
N4 N 0.8287(2) 0.0832(4) 0.2367(2) 0.0357(11) Uani 1 1 d . . .
N5 N 0.9098(2) 0.1900(4) 0.2194(2) 0.0432(13) Uani 1 1 d D . .
N6 N 0.7441(2) 0.2455(4) 0.2210(2) 0.0334(11) Uani 1 1 d . . .
N7 N 0.7436(2) -0.0856(4) 0.2689(2) 0.0402(12) Uani 1 1 d . . .
N8 N 0.7550(2) -0.2114(4) 0.3435(2) 0.0483(14) Uani 1 1 d D . .
N9 N 0.7569(2) 0.1042(4) 0.3302(2) 0.0301(11) 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
C45 N8 1.454(8) . ?
C45 C46 1.510(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.536(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.512(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46' C47' 1.537(16) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' C48' 1.503(16) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C29 N5 1.468(8) . ?
C29 C30 1.497(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.509(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.520(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30' C31' 1.53(2) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' C32' 1.52(2) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
Cl1 O4 1.398(6) . ?
Cl1 O1 1.414(5) . ?
Cl1 O2 1.424(6) . ?
Cl1 O3 1.443(6) . ?
O9 C50 1.383(19) . ?
O9 C51 1.403(13) . ?
C50 C49 1.454(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 H50C 1.2267 . ?
C49 H50D 0.7158 . ?
C51 C52 1.544(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cl1' O1' 1.397(13) . ?
Cl1' O3' 1.414(13) . ?
Cl1' O4' 1.423(13) . ?
Cl1' O2' 1.451(13) . ?
N10' C49' 1.16(2) . ?
C49' C50' 1.40(2) . ?
C50' H50C 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
O5 Cl2 1.437(8) . ?
O6 Cl2 1.442(8) . ?
O7 Cl2 1.431(9) . ?
O8 Cl2 1.381(8) . ?
O5' Cl2 1.404(7) . ?
O6' Cl2 1.411(8) . ?
O7' Cl2 1.427(9) . ?
O8' Cl2 1.439(8) . ?
C1 N1 1.322(7) . ?
C1 N2 1.355(7) . ?
C1 C4 1.437(8) . ?
C2 C3 1.349(8) . ?
C2 N2 1.375(7) . ?
C2 H2 0.9500 . ?
C3 N1 1.391(7) . ?
C3 H3 0.9500 . ?
C4 N3 1.281(7) . ?
C4 H4 0.9500 . ?
C5 N3 1.492(7) . ?
C5 C12 1.504(7) . ?
C5 C6 1.518(7) . ?
C5 H5 1.0000 . ?
C6 C11 1.382(8) . ?
C6 C7 1.389(8) . ?
C7 C8 1.393(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.462(7) . ?
C13 C14 1.523(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.498(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.516(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N4 1.325(7) . ?
C17 N5 1.347(7) . ?
C17 C20 1.447(8) . ?
C18 C19 1.355(9) . ?
C18 N5 1.374(8) . ?
C18 H18 0.9500 . ?
C19 N4 1.366(7) . ?
C19 H19 0.9500 . ?
C20 N6 1.289(7) . ?
C20 H20 0.9500 . ?
C21 N6 1.493(7) . ?
C21 C28 1.497(8) . ?
C21 C22 1.531(8) . ?
C21 H21 1.0000 . ?
C22 C23 1.379(8) . ?
C22 C27 1.382(8) . ?
C23 C24 1.375(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 N8 1.344(7) . ?
C33 N7 1.346(7) . ?
C33 C36 1.429(8) . ?
C34 C35 1.356(9) . ?
C34 N8 1.373(9) . ?
C34 H34 0.9500 . ?
C35 N7 1.362(7) . ?
C35 H35 0.9500 . ?
C36 N9 1.280(7) . ?
C36 H36 0.9500 . ?
C37 N9 1.483(7) . ?
C37 C38 1.517(8) . ?
C37 C44 1.533(8) . ?
C37 H37 1.0000 . ?
C38 C43 1.379(9) . ?
C38 C39 1.390(8) . ?
C39 C40 1.395(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.361(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(10) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Fe2 N7 1.946(5) . ?
Fe2 N1 1.951(5) . ?
Fe2 N4 1.960(5) . ?
Fe2 N6 1.980(5) . ?
Fe2 N3 2.005(4) . ?
Fe2 N9 2.007(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 C45 C46 113.9(9) . . ?
N8 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
N8 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 111.7(13) . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 112.0(15) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47' C46' H46C 109.3 . . ?
C47' C46' H46D 109.3 . . ?
H46C C46' H46D 108.0 . . ?
C48' C47' C46' 111.9(14) . . ?
C48' C47' H47C 109.2 . . ?
C46' C47' H47C 109.2 . . ?
C48' C47' H47D 109.2 . . ?
C46' C47' H47D 109.2 . . ?
H47C C47' H47D 107.9 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
N5 C29 C30 112.4(7) . . ?
N5 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N5 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 115.2(8) . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 116.5(9) . . ?
C30 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31' C30' H30C 109.1 . . ?
C31' C30' H30D 109.1 . . ?
H30C C30' H30D 107.9 . . ?
C32' C31' C30' 113(2) . . ?
C32' C31' H31C 108.9 . . ?
C30' C31' H31C 108.9 . . ?
C32' C31' H31D 108.9 . . ?
C30' C31' H31D 108.9 . . ?
H31C C31' H31D 107.7 . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
O4 Cl1 O1 110.8(4) . . ?
O4 Cl1 O2 110.3(4) . . ?
O1 Cl1 O2 108.6(4) . . ?
O4 Cl1 O3 110.4(4) . . ?
O1 Cl1 O3 107.6(4) . . ?
O2 Cl1 O3 109.0(4) . . ?
C50 O9 C51 112.2(17) . . ?
O9 C50 C49 117(2) . . ?
O9 C50 H50A 108.0 . . ?
C49 C50 H50A 108.0 . . ?
O9 C50 H50B 108.0 . . ?
C49 C50 H50B 108.0 . . ?
H50A C50 H50B 107.2 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H50C 100.7 . . ?
H49A C49 H50C 66.3 . . ?
H49B C49 H50C 50.4 . . ?
H49C C49 H50C 148.7 . . ?
C50 C49 H50D 151.3 . . ?
H49A C49 H50D 84.1 . . ?
H49B C49 H50D 88.2 . . ?
H49C C49 H50D 41.9 . . ?
H50C C49 H50D 108.0 . . ?
C50 C49 H50E 93.5 . . ?
H49A C49 H50E 17.7 . . ?
H49B C49 H50E 123.8 . . ?
H49C C49 H50E 109.6 . . ?
H50C C49 H50E 75.9 . . ?
H50D C49 H50E 95.0 . . ?
O9 C51 C52 109.0(11) . . ?
O9 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
O9 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1' Cl1' O3' 112.2(12) . . ?
O1' Cl1' O4' 109.6(12) . . ?
O3' Cl1' O4' 110.1(12) . . ?
O1' Cl1' O2' 110.6(12) . . ?
O3' Cl1' O2' 107.7(11) . . ?
O4' Cl1' O2' 106.5(11) . . ?
N10' C49' C50' 164(10) . . ?
C49' C50' H50C 109.2 . . ?
C49' C50' H50D 111.6 . . ?
H50C C50' H50D 109.5 . . ?
C49' C50' H50E 107.7 . . ?
H50C C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
N1 C1 N2 111.0(5) . . ?
N1 C1 C4 117.2(5) . . ?
N2 C1 C4 131.8(5) . . ?
C3 C2 N2 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C2 C3 N1 108.7(5) . . ?
C2 C3 H3 125.7 . . ?
N1 C3 H3 125.7 . . ?
N3 C4 C1 114.0(5) . . ?
N3 C4 H4 123.0 . . ?
C1 C4 H4 123.0 . . ?
N3 C5 C12 114.8(5) . . ?
N3 C5 C6 109.5(4) . . ?
C12 C5 C6 111.4(4) . . ?
N3 C5 H5 106.9 . . ?
C12 C5 H5 106.9 . . ?
C6 C5 H5 106.9 . . ?
C11 C6 C7 118.5(5) . . ?
C11 C6 C5 122.1(5) . . ?
C7 C6 C5 119.4(5) . . ?
C6 C7 C8 120.9(6) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.2(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 121.1(6) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 110.4(5) . . ?
N2 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N2 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 115.5(5) . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 114.1(6) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 N5 110.9(5) . . ?
N4 C17 C20 117.4(5) . . ?
N5 C17 C20 131.7(6) . . ?
C19 C18 N5 107.9(5) . . ?
C19 C18 H18 126.0 . . ?
N5 C18 H18 126.0 . . ?
C18 C19 N4 108.0(6) . . ?
C18 C19 H19 126.0 . . ?
N4 C19 H19 126.0 . . ?
N6 C20 C17 113.0(5) . . ?
N6 C20 H20 123.5 . . ?
C17 C20 H20 123.5 . . ?
N6 C21 C28 115.1(5) . . ?
N6 C21 C22 109.6(4) . . ?
C28 C21 C22 111.2(5) . . ?
N6 C21 H21 106.9 . . ?
C28 C21 H21 106.9 . . ?
C22 C21 H21 106.9 . . ?
C23 C22 C27 118.1(6) . . ?
C23 C22 C21 123.0(5) . . ?
C27 C22 C21 118.8(5) . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.8(7) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 119.5(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 120.9(6) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C33 N7 110.7(5) . . ?
N8 C33 C36 133.3(6) . . ?
N7 C33 C36 116.1(5) . . ?
C35 C34 N8 108.2(6) . . ?
C35 C34 H34 125.9 . . ?
N8 C34 H34 125.9 . . ?
C34 C35 N7 108.2(6) . . ?
C34 C35 H35 125.9 . . ?
N7 C35 H35 125.9 . . ?
N9 C36 C33 115.1(5) . . ?
N9 C36 H36 122.5 . . ?
C33 C36 H36 122.5 . . ?
N9 C37 C38 111.2(4) . . ?
N9 C37 C44 114.2(5) . . ?
C38 C37 C44 110.0(5) . . ?
N9 C37 H37 107.0 . . ?
C38 C37 H37 107.0 . . ?
C44 C37 H37 107.0 . . ?
C43 C38 C39 118.2(6) . . ?
C43 C38 C37 120.0(5) . . ?
C39 C38 C37 121.7(5) . . ?
C38 C39 C40 119.5(6) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 121.0(7) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 119.9(7) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 119.2(7) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C38 122.2(7) . . ?
C42 C43 H43 118.9 . . ?
C38 C43 H43 118.9 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O8 Cl2 O5' 115.4(7) . . ?
O8 Cl2 O6' 127.4(7) . . ?
O5' Cl2 O6' 114.5(6) . . ?
O8 Cl2 O7' 72.3(7) . . ?
O5' Cl2 O7' 104.6(6) . . ?
O6' Cl2 O7' 109.7(6) . . ?
O8 Cl2 O7 110.4(7) . . ?
O5' Cl2 O7 93.2(7) . . ?
O6' Cl2 O7 82.0(7) . . ?
O7' Cl2 O7 38.6(6) . . ?
O8 Cl2 O5 113.1(6) . . ?
O5' Cl2 O5 20.0(6) . . ?
O6' Cl2 O5 108.0(7) . . ?
O7' Cl2 O5 123.8(7) . . ?
O7 Cl2 O5 111.6(6) . . ?
O8 Cl2 O8' 33.6(6) . . ?
O5' Cl2 O8' 112.5(6) . . ?
O6' Cl2 O8' 109.7(6) . . ?
O7' Cl2 O8' 105.4(6) . . ?
O7 Cl2 O8' 141.9(6) . . ?
O5 Cl2 O8' 99.3(7) . . ?
O8 Cl2 O6 111.6(6) . . ?
O5' Cl2 O6 117.0(6) . . ?
O6' Cl2 O6 25.7(6) . . ?
O7' Cl2 O6 128.4(6) . . ?
O7 Cl2 O6 107.2(6) . . ?
O5 Cl2 O6 102.6(6) . . ?
O8' Cl2 O6 86.3(6) . . ?
N7 Fe2 N1 91.4(2) . . ?
N7 Fe2 N4 92.5(2) . . ?
N1 Fe2 N4 91.68(19) . . ?
N7 Fe2 N6 172.55(19) . . ?
N1 Fe2 N6 92.63(19) . . ?
N4 Fe2 N6 81.12(19) . . ?
N7 Fe2 N3 92.47(18) . . ?
N1 Fe2 N3 80.72(18) . . ?
N4 Fe2 N3 171.03(19) . . ?
N6 Fe2 N3 94.38(17) . . ?
N7 Fe2 N9 80.8(2) . . ?
N1 Fe2 N9 171.63(19) . . ?
N4 Fe2 N9 91.67(18) . . ?
N6 Fe2 N9 95.46(18) . . ?
N3 Fe2 N9 96.51(18) . . ?
C1 N1 C3 106.2(5) . . ?
C1 N1 Fe2 113.2(4) . . ?
C3 N1 Fe2 140.6(4) . . ?
C1 N2 C2 106.7(5) . . ?
C1 N2 C13 127.1(5) . . ?
C2 N2 C13 125.8(5) . . ?
C4 N3 C5 119.2(4) . . ?
C4 N3 Fe2 114.8(4) . . ?
C5 N3 Fe2 126.0(3) . . ?
C17 N4 C19 107.0(5) . . ?
C17 N4 Fe2 112.6(4) . . ?
C19 N4 Fe2 140.4(4) . . ?
C17 N5 C18 106.1(5) . . ?
C17 N5 C29 127.4(5) . . ?
C18 N5 C29 126.5(5) . . ?
C20 N6 C21 118.7(5) . . ?
C20 N6 Fe2 115.8(4) . . ?
C21 N6 Fe2 125.3(3) . . ?
C33 N7 C35 106.7(5) . . ?
C33 N7 Fe2 113.4(4) . . ?
C35 N7 Fe2 139.9(5) . . ?
C33 N8 C34 106.2(6) . . ?
C33 N8 C45 128.8(6) . . ?
C34 N8 C45 125.1(6) . . ?
C36 N9 C37 119.8(5) . . ?
C36 N9 Fe2 114.6(4) . . ?
C37 N9 Fe2 125.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.691
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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 1426224'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H69 Fe N9, 2(Cl O4), H2 O'
_chemical_formula_sum            'C51 H69 Cl2 Fe N9 O9'
_chemical_formula_weight         1078.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P2ybc  '

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                   20.1676(9)
_cell_length_b                   11.4224(5)
_cell_length_c                   23.5837(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.917(2)
_cell_angle_gamma                90.00
_cell_volume                     5351.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8452
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.27

_exptl_crystal_description       column
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28899
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.39
_reflns_number_total             9670
_reflns_number_gt                6486
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1338P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9670
_refine_ls_number_parameters     778
_refine_ls_number_restraints     816
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2292
_refine_ls_wR_factor_gt          0.1917
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C47 C 0.2256(3) 1.2175(6) 0.0916(3) 0.0691(17) Uani 0.517(9) 1 d PDU A 5
H47A H 0.2479 1.1648 0.0673 0.083 Uiso 0.517(9) 1 calc PR A 5
H47B H 0.2459 1.2963 0.0911 0.083 Uiso 0.517(9) 1 calc PR A 5
C48 C 0.1476(7) 1.2240(14) 0.0671(6) 0.077(3) Uani 0.517(9) 1 d PDU A 5
H48A H 0.1266 1.1486 0.0748 0.093 Uiso 0.517(9) 1 calc PR A 5
H48B H 0.1273 1.2857 0.0882 0.093 Uiso 0.517(9) 1 calc PR A 5
C49 C 0.1310(8) 1.2494(13) 0.0040(6) 0.103(3) Uani 0.517(9) 1 d PDU A 5
H49A H 0.1477 1.1820 -0.0159 0.124 Uiso 0.517(9) 1 calc PR A 5
H49B H 0.0813 1.2483 -0.0063 0.124 Uiso 0.517(9) 1 calc PR A 5
C50 C 0.1534(11) 1.3532(15) -0.0216(7) 0.120(4) Uani 0.517(9) 1 d PDU A 5
H50A H 0.1421 1.3454 -0.0640 0.144 Uiso 0.517(9) 1 calc PR A 5
H50B H 0.2031 1.3577 -0.0113 0.144 Uiso 0.517(9) 1 calc PR A 5
C51 C 0.1237(14) 1.4679(16) -0.0041(11) 0.148(6) Uani 0.517(9) 1 d PDU A 5
H51A H 0.1437 1.5337 -0.0218 0.222 Uiso 0.517(9) 1 calc PR A 5
H51B H 0.1334 1.4760 0.0379 0.222 Uiso 0.517(9) 1 calc PR A 5
H51C H 0.0748 1.4677 -0.0172 0.222 Uiso 0.517(9) 1 calc PR A 5
C47' C 0.2256(3) 1.2175(6) 0.0916(3) 0.0691(17) Uani 0.483(9) 1 d PDU A 6
H47C H 0.2618 1.2749 0.0893 0.083 Uiso 0.483(9) 1 calc PR A 6
H47D H 0.2321 1.1514 0.0659 0.083 Uiso 0.483(9) 1 calc PR A 6
C48' C 0.1620(8) 1.2726(15) 0.0689(7) 0.085(3) Uani 0.483(9) 1 d PDU A 6
H48C H 0.1484 1.3226 0.0992 0.102 Uiso 0.483(9) 1 calc PR A 6
H48D H 0.1274 1.2110 0.0593 0.102 Uiso 0.483(9) 1 calc PR A 6
C49' C 0.1636(9) 1.3467(17) 0.0157(8) 0.112(4) Uani 0.483(9) 1 d PDU A 6
H49C H 0.1743 1.2968 -0.0158 0.134 Uiso 0.483(9) 1 calc PR A 6
H49D H 0.1990 1.4073 0.0243 0.134 Uiso 0.483(9) 1 calc PR A 6
C50' C 0.0934(9) 1.407(2) -0.0036(9) 0.128(4) Uani 0.483(9) 1 d PDU A 6
H50C H 0.0609 1.3495 -0.0239 0.153 Uiso 0.483(9) 1 calc PR A 6
H50D H 0.0758 1.4356 0.0305 0.153 Uiso 0.483(9) 1 calc PR A 6
C51' C 0.1019(12) 1.5079(19) -0.0432(11) 0.161(7) Uani 0.483(9) 1 d PDU A 6
H51D H 0.0587 1.5484 -0.0541 0.242 Uiso 0.483(9) 1 calc PR A 6
H51E H 0.1170 1.4782 -0.0778 0.242 Uiso 0.483(9) 1 calc PR A 6
H51F H 0.1354 1.5627 -0.0232 0.242 Uiso 0.483(9) 1 calc PR A 6
Cl1 Cl 0.1297(7) 0.3327(11) 0.3216(7) 0.073(2) Uani 0.45(3) 1 d PDU B 3
O1 O 0.1964(7) 0.351(2) 0.3533(10) 0.098(5) Uani 0.45(3) 1 d PDU B 3
O2 O 0.1241(11) 0.3847(19) 0.2681(8) 0.087(5) Uani 0.45(3) 1 d PDU B 3
O3 O 0.1152(11) 0.2140(12) 0.3206(11) 0.082(5) Uani 0.45(3) 1 d PDU B 3
O4 O 0.0831(9) 0.3939(14) 0.3524(10) 0.088(4) Uani 0.45(3) 1 d PDU B 3
Cl1' Cl 0.1347(5) 0.3346(8) 0.3344(4) 0.0558(17) Uani 0.55(3) 1 d PDU B 4
O1' O 0.2038(5) 0.3087(15) 0.3524(7) 0.081(4) Uani 0.55(3) 1 d PDU B 4
O2' O 0.1258(8) 0.4114(11) 0.2867(7) 0.077(4) Uani 0.55(3) 1 d PDU B 4
O3' O 0.0996(8) 0.2282(11) 0.3177(8) 0.078(4) Uani 0.55(3) 1 d PDU B 4
O4' O 0.1058(8) 0.3853(14) 0.3793(8) 0.097(4) Uani 0.55(3) 1 d PDU B 4
Cl2 Cl 0.3889(4) 0.5195(6) 0.1161(3) 0.0372(13) Uani 0.641(11) 1 d PDU C 1
O5 O 0.4018(6) 0.6350(7) 0.0992(5) 0.083(3) Uani 0.641(11) 1 d PDU C 1
O6 O 0.3393(4) 0.4651(7) 0.0739(4) 0.086(3) Uani 0.641(11) 1 d PDU C 1
O7 O 0.4490(5) 0.4536(11) 0.1244(7) 0.066(3) Uani 0.641(11) 1 d PDU C 1
O8 O 0.3631(6) 0.5257(10) 0.1671(4) 0.101(3) Uani 0.641(11) 1 d PDU C 1
Cl2' Cl 0.3902(7) 0.5235(12) 0.1207(6) 0.048(3) Uani 0.359(11) 1 d PDU C 2
O5' O 0.3912(10) 0.6050(16) 0.0762(6) 0.069(4) Uani 0.359(11) 1 d PDU C 2
O6' O 0.3272(5) 0.4690(11) 0.1174(9) 0.077(4) Uani 0.359(11) 1 d PDU C 2
O7' O 0.4403(9) 0.4373(18) 0.1181(11) 0.060(5) Uani 0.359(11) 1 d PDU C 2
O8' O 0.4028(9) 0.5812(14) 0.1745(5) 0.091(4) Uani 0.359(11) 1 d PDU C 2
C1 C 0.3429(2) 0.9479(3) 0.35275(18) 0.0266(9) Uani 1 1 d . . .
C2 C 0.2918(2) 0.9960(4) 0.4234(2) 0.0367(11) Uani 1 1 d . . .
H2A H 0.2830 1.0197 0.4600 0.044 Uiso 1 1 calc R . .
C3 C 0.2450(2) 0.9712(4) 0.3761(2) 0.0380(11) Uani 1 1 d . . .
H3A H 0.1976 0.9744 0.3743 0.046 Uiso 1 1 calc R . .
C4 C 0.3882(2) 0.9203(4) 0.31377(18) 0.0267(9) Uani 1 1 d . . .
H4A H 0.4358 0.9233 0.3246 0.032 Uiso 1 1 calc R . .
C5 C 0.3995(2) 0.8653(4) 0.21775(19) 0.0298(10) Uani 1 1 d . . .
H5A H 0.3768 0.7993 0.1941 0.036 Uiso 1 1 calc R . .
C6 C 0.3990(2) 0.9696(4) 0.17782(19) 0.0301(10) Uani 1 1 d . . .
C7 C 0.4008(2) 1.0846(4) 0.1971(2) 0.0352(11) Uani 1 1 d . . .
H7A H 0.4032 1.1001 0.2369 0.042 Uiso 1 1 calc R . .
C8 C 0.3993(3) 1.1763(4) 0.1592(2) 0.0430(13) Uani 1 1 d . . .
H8A H 0.4000 1.2545 0.1729 0.052 Uiso 1 1 calc R . .
C9 C 0.3968(3) 1.1551(5) 0.1012(2) 0.0469(13) Uani 1 1 d . . .
H9A H 0.3952 1.2185 0.0750 0.056 Uiso 1 1 calc R . .
C10 C 0.3968(3) 1.0421(5) 0.0818(2) 0.0499(14) Uani 1 1 d . . .
H10A H 0.3961 1.0273 0.0420 0.060 Uiso 1 1 calc R . .
C11 C 0.3977(2) 0.9490(4) 0.1198(2) 0.0389(12) Uani 1 1 d . . .
H11A H 0.3974 0.8708 0.1059 0.047 Uiso 1 1 calc R . .
C12 C 0.4713(2) 0.8263(5) 0.2405(2) 0.0417(12) Uani 1 1 d . . .
H12A H 0.4706 0.7589 0.2660 0.063 Uiso 1 1 calc R . .
H12B H 0.4961 0.8907 0.2619 0.063 Uiso 1 1 calc R . .
H12C H 0.4933 0.8043 0.2081 0.063 Uiso 1 1 calc R . .
C13 C 0.4187(2) 1.0045(4) 0.4456(2) 0.0341(11) Uani 1 1 d . . .
H13A H 0.4557 0.9760 0.4265 0.041 Uiso 1 1 calc R . .
H13B H 0.4212 0.9619 0.4825 0.041 Uiso 1 1 calc R . .
C14 C 0.4274(3) 1.1344(4) 0.4574(2) 0.0378(12) Uani 1 1 d . . .
H14A H 0.4697 1.1473 0.4849 0.045 Uiso 1 1 calc R . .
H14B H 0.3897 1.1625 0.4757 0.045 Uiso 1 1 calc R . .
C15 C 0.4294(3) 1.2065(5) 0.4033(2) 0.0488(13) Uani 1 1 d . . .
H15A H 0.4721 1.1902 0.3894 0.059 Uiso 1 1 calc R . .
H15B H 0.3918 1.1821 0.3729 0.059 Uiso 1 1 calc R . .
C16 C 0.4241(3) 1.3377(5) 0.4135(3) 0.0536(15) Uani 1 1 d . . .
H16A H 0.4587 1.3607 0.4467 0.064 Uiso 1 1 calc R . .
H16B H 0.4335 1.3804 0.3793 0.064 Uiso 1 1 calc R . .
C17 C 0.3568(3) 1.3724(5) 0.4250(3) 0.0599(16) Uani 1 1 d . . .
H17A H 0.3559 1.4572 0.4313 0.090 Uiso 1 1 calc R . .
H17B H 0.3476 1.3316 0.4594 0.090 Uiso 1 1 calc R . .
H17C H 0.3224 1.3514 0.3920 0.090 Uiso 1 1 calc R . .
C18 C 0.1423(2) 0.7723(4) 0.26746(19) 0.0298(10) Uani 1 1 d . . .
C19 C 0.0518(2) 0.8814(5) 0.2566(2) 0.0424(12) Uani 1 1 d . . .
H19A H 0.0067 0.9070 0.2549 0.051 Uiso 1 1 calc R . .
C20 C 0.1055(2) 0.9487(4) 0.2472(2) 0.0403(12) Uani 1 1 d . . .
H20A H 0.1039 1.0296 0.2377 0.048 Uiso 1 1 calc R . .
C21 C 0.1935(2) 0.6840(4) 0.27822(18) 0.0284(10) Uani 1 1 d . . .
H21A H 0.1846 0.6053 0.2875 0.034 Uiso 1 1 calc R . .
C22 C 0.3117(2) 0.6422(4) 0.29127(18) 0.0285(10) Uani 1 1 d . . .
H22A H 0.3468 0.6657 0.2683 0.034 Uiso 1 1 calc R . .
C23 C 0.3410(2) 0.6640(4) 0.35445(17) 0.0255(9) Uani 1 1 d . . .
C24 C 0.3015(2) 0.6873(4) 0.39527(19) 0.0333(11) Uani 1 1 d . . .
H24A H 0.2539 0.6902 0.3842 0.040 Uiso 1 1 calc R . .
C25 C 0.3299(3) 0.7065(4) 0.4521(2) 0.0403(12) Uani 1 1 d . . .
H25A H 0.3017 0.7240 0.4794 0.048 Uiso 1 1 calc R . .
C26 C 0.3984(3) 0.7005(4) 0.4697(2) 0.0428(13) Uani 1 1 d . . .
H26A H 0.4176 0.7136 0.5088 0.051 Uiso 1 1 calc R . .
C27 C 0.4387(3) 0.6752(4) 0.4297(2) 0.0400(12) Uani 1 1 d . . .
H27A H 0.4861 0.6704 0.4414 0.048 Uiso 1 1 calc R . .
C28 C 0.4101(2) 0.6567(4) 0.37218(19) 0.0323(10) Uani 1 1 d . . .
H28A H 0.4383 0.6389 0.3449 0.039 Uiso 1 1 calc R . .
C29 C 0.2977(3) 0.5132(4) 0.2800(2) 0.0378(11) Uani 1 1 d . . .
H29A H 0.2793 0.5014 0.2392 0.057 Uiso 1 1 calc R . .
H29B H 0.2650 0.4859 0.3034 0.057 Uiso 1 1 calc R . .
H29C H 0.3396 0.4688 0.2902 0.057 Uiso 1 1 calc R . .
C30 C 0.0365(3) 0.6708(5) 0.2851(2) 0.0506(14) Uani 1 1 d U . .
H30A H -0.0044 0.6612 0.2556 0.061 Uiso 1 1 calc R . .
H30B H 0.0636 0.5985 0.2853 0.061 Uiso 1 1 calc R . .
C31 C 0.0164(4) 0.6847(7) 0.3418(3) 0.083(2) Uani 1 1 d U . .
H31A H -0.0097 0.6150 0.3498 0.099 Uiso 1 1 calc R . .
H31B H -0.0133 0.7539 0.3408 0.099 Uiso 1 1 calc R . .
C32 C 0.0756(5) 0.6994(10) 0.3897(4) 0.119(3) Uani 1 1 d U . .
H32A H 0.1007 0.7697 0.3810 0.142 Uiso 1 1 calc R . .
H32B H 0.1057 0.6313 0.3885 0.142 Uiso 1 1 calc R . .
C33 C 0.0625(8) 0.7116(14) 0.4526(6) 0.172(4) Uani 1 1 d U . .
H33A H 0.1042 0.7356 0.4785 0.206 Uiso 1 1 calc R . .
H33B H 0.0275 0.7716 0.4546 0.206 Uiso 1 1 calc R . .
C34 C 0.0401(9) 0.5976(15) 0.4699(7) 0.212(6) Uani 1 1 d U . .
H34A H 0.0299 0.6028 0.5090 0.317 Uiso 1 1 calc R . .
H34B H 0.0757 0.5396 0.4690 0.317 Uiso 1 1 calc R . .
H34C H -0.0005 0.5737 0.4433 0.317 Uiso 1 1 calc R . .
C35 C 0.2396(2) 1.0594(4) 0.1671(2) 0.0366(11) Uani 1 1 d . A .
C36 C 0.2409(3) 1.2369(5) 0.2000(3) 0.0586(16) Uani 1 1 d . A .
H36A H 0.2391 1.3198 0.2023 0.070 Uiso 1 1 calc R . .
C37 C 0.2502(3) 1.1622(5) 0.2453(2) 0.0476(14) Uani 1 1 d . . .
H37A H 0.2565 1.1837 0.2847 0.057 Uiso 1 1 calc R . .
C38 C 0.2351(2) 0.9523(4) 0.1352(2) 0.0333(11) Uani 1 1 d . . .
H38A H 0.2276 0.9498 0.0943 0.040 Uiso 1 1 calc R . .
C39 C 0.2331(2) 0.7425(4) 0.13786(19) 0.0290(10) Uani 1 1 d . . .
H39A H 0.2659 0.6877 0.1608 0.035 Uiso 1 1 calc R . .
C40 C 0.1635(2) 0.6950(4) 0.13930(19) 0.0337(11) Uani 1 1 d . . .
C41 C 0.1062(2) 0.7640(5) 0.1270(2) 0.0428(12) Uani 1 1 d . . .
H41A H 0.1104 0.8447 0.1185 0.051 Uiso 1 1 calc R . .
C42 C 0.0432(3) 0.7168(6) 0.1269(3) 0.0589(17) Uani 1 1 d . . .
H42A H 0.0043 0.7647 0.1183 0.071 Uiso 1 1 calc R . .
C43 C 0.0370(3) 0.6004(7) 0.1393(3) 0.0661(19) Uani 1 1 d . . .
H43A H -0.0064 0.5683 0.1394 0.079 Uiso 1 1 calc R . .
C44 C 0.0930(4) 0.5291(6) 0.1518(3) 0.0619(17) Uani 1 1 d . . .
H44A H 0.0887 0.4487 0.1608 0.074 Uiso 1 1 calc R . .
C45 C 0.1554(3) 0.5781(5) 0.1507(2) 0.0450(13) Uani 1 1 d . . .
H45A H 0.1941 0.5295 0.1581 0.054 Uiso 1 1 calc R . .
C46 C 0.2473(3) 0.7411(5) 0.0763(2) 0.0421(12) Uani 1 1 d . . .
H46A H 0.2926 0.7714 0.0759 0.063 Uiso 1 1 calc R . .
H46B H 0.2142 0.7904 0.0519 0.063 Uiso 1 1 calc R . .
H46C H 0.2440 0.6607 0.0616 0.063 Uiso 1 1 calc R . .
Fe1 Fe 0.25765(3) 0.88857(5) 0.25171(3) 0.0253(2) Uani 1 1 d . . .
N1 N 0.27726(17) 0.9406(3) 0.33152(15) 0.0266(8) Uani 1 1 d . . .
N2 N 0.35363(19) 0.9808(3) 0.40868(16) 0.0310(9) Uani 1 1 d . . .
N3 N 0.35870(17) 0.8912(3) 0.26280(15) 0.0249(8) Uani 1 1 d . . .
N4 N 0.16141(18) 0.8792(3) 0.25387(16) 0.0301(8) Uani 1 1 d . . .
N5 N 0.07583(19) 0.7705(4) 0.26885(18) 0.0377(10) Uani 1 1 d . . .
N6 N 0.25276(17) 0.7214(3) 0.27405(14) 0.0242(8) Uani 1 1 d . . .
N7 N 0.24886(19) 1.0508(3) 0.22440(18) 0.0346(9) Uani 1 1 d . . .
N8 N 0.2347(2) 1.1728(4) 0.1507(2) 0.0471(11) Uani 1 1 d D . .
N9 N 0.24219(17) 0.8593(3) 0.16680(16) 0.0274(8) Uani 1 1 d . . .
O9 O 0.2116(4) 0.4863(7) 0.4788(3) 0.154(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
C47 N8 1.467(7) . ?
C47 C48 1.581(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.496(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.438(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.528(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C48' C49' 1.517(15) . ?
C48' H48C 0.9900 . ?
C48' H48D 0.9900 . ?
C49' C50' 1.568(17) . ?
C49' H49C 0.9900 . ?
C49' H49D 0.9900 . ?
C50' C51' 1.514(17) . ?
C50' H50C 0.9900 . ?
C50' H50D 0.9900 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
Cl1 O2 1.382(11) . ?
Cl1 O3 1.387(11) . ?
Cl1 O1 1.438(11) . ?
Cl1 O4 1.460(11) . ?
Cl1' O2' 1.413(9) . ?
Cl1' O1' 1.416(9) . ?
Cl1' O4' 1.417(9) . ?
Cl1' O3' 1.427(9) . ?
Cl2 O8 1.394(8) . ?
Cl2 O7 1.411(8) . ?
Cl2 O5 1.415(8) . ?
Cl2 O6 1.425(8) . ?
Cl2' O6' 1.405(12) . ?
Cl2' O5' 1.406(12) . ?
Cl2' O8' 1.414(12) . ?
Cl2' O7' 1.420(12) . ?
C1 N1 1.335(5) . ?
C1 N2 1.352(5) . ?
C1 C4 1.439(6) . ?
C2 C3 1.361(7) . ?
C2 N2 1.362(6) . ?
C2 H2A 0.9500 . ?
C3 N1 1.374(6) . ?
C3 H3A 0.9500 . ?
C4 N3 1.290(5) . ?
C4 H4A 0.9500 . ?
C5 N3 1.481(5) . ?
C5 C6 1.517(6) . ?
C5 C12 1.521(6) . ?
C5 H5A 1.0000 . ?
C6 C11 1.384(6) . ?
C6 C7 1.388(6) . ?
C7 C8 1.373(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.381(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.370(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(7) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.470(6) . ?
C13 C14 1.514(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.524(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.483(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N4 1.336(6) . ?
C18 N5 1.347(6) . ?
C18 C21 1.435(6) . ?
C19 N5 1.368(6) . ?
C19 C20 1.376(7) . ?
C19 H19A 0.9500 . ?
C20 N4 1.366(6) . ?
C20 H20A 0.9500 . ?
C21 N6 1.289(5) . ?
C21 H21A 0.9500 . ?
C22 N6 1.493(5) . ?
C22 C29 1.515(6) . ?
C22 C23 1.526(6) . ?
C22 H22A 1.0000 . ?
C23 C24 1.378(6) . ?
C23 C28 1.386(6) . ?
C24 C25 1.382(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.373(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.377(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.396(6) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.471(9) . ?
C30 N5 1.476(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.505(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.557(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.460(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N7 1.335(6) . ?
C35 N8 1.350(6) . ?
C35 C38 1.431(7) . ?
C36 C37 1.353(8) . ?
C36 N8 1.362(7) . ?
C36 H36A 0.9500 . ?
C37 N7 1.363(6) . ?
C37 H37A 0.9500 . ?
C38 N9 1.291(6) . ?
C38 H38A 0.9500 . ?
C39 N9 1.495(5) . ?
C39 C40 1.512(6) . ?
C39 C46 1.527(6) . ?
C39 H39A 1.0000 . ?
C40 C45 1.377(7) . ?
C40 C41 1.387(7) . ?
C41 C42 1.381(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.371(9) . ?
C42 H42A 0.9500 . ?
C43 C44 1.382(9) . ?
C43 H43A 0.9500 . ?
C44 C45 1.381(8) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Fe1 N1 1.948(4) . ?
Fe1 N4 1.953(4) . ?
Fe1 N7 1.959(4) . ?
Fe1 N6 1.987(4) . ?
Fe1 N9 2.001(4) . ?
Fe1 N3 2.010(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 C47 C48 108.5(6) . . ?
N8 C47 H47A 110.0 . . ?
C48 C47 H47A 110.0 . . ?
N8 C47 H47B 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C49 C48 C47 114.1(11) . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C50 C49 C48 123.1(12) . . ?
C50 C49 H49A 106.6 . . ?
C48 C49 H49A 106.6 . . ?
C50 C49 H49B 106.6 . . ?
C48 C49 H49B 106.6 . . ?
H49A C49 H49B 106.5 . . ?
C49 C50 C51 115.3(14) . . ?
C49 C50 H50A 108.4 . . ?
C51 C50 H50A 108.4 . . ?
C49 C50 H50B 108.4 . . ?
C51 C50 H50B 108.4 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49' C48' H48C 108.8 . . ?
C49' C48' H48D 108.8 . . ?
H48C C48' H48D 107.7 . . ?
C48' C49' C50' 109.8(13) . . ?
C48' C49' H49C 109.7 . . ?
C50' C49' H49C 109.7 . . ?
C48' C49' H49D 109.7 . . ?
C50' C49' H49D 109.7 . . ?
H49C C49' H49D 108.2 . . ?
C51' C50' C49' 108.7(14) . . ?
C51' C50' H50C 109.9 . . ?
C49' C50' H50C 109.9 . . ?
C51' C50' H50D 109.9 . . ?
C49' C50' H50D 109.9 . . ?
H50C C50' H50D 108.3 . . ?
C50' C51' H51D 109.5 . . ?
C50' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
O2 Cl1 O3 114.9(11) . . ?
O2 Cl1 O1 109.5(10) . . ?
O3 Cl1 O1 109.2(10) . . ?
O2 Cl1 O4 106.8(9) . . ?
O3 Cl1 O4 108.9(10) . . ?
O1 Cl1 O4 107.2(10) . . ?
O2' Cl1' O1' 110.7(8) . . ?
O2' Cl1' O4' 109.2(8) . . ?
O1' Cl1' O4' 111.7(8) . . ?
O2' Cl1' O3' 108.6(8) . . ?
O1' Cl1' O3' 108.7(8) . . ?
O4' Cl1' O3' 107.9(8) . . ?
O8 Cl2 O7 110.2(7) . . ?
O8 Cl2 O5 108.1(7) . . ?
O7 Cl2 O5 110.0(7) . . ?
O8 Cl2 O6 107.7(7) . . ?
O7 Cl2 O6 110.4(7) . . ?
O5 Cl2 O6 110.5(6) . . ?
O6' Cl2' O5' 112.4(11) . . ?
O6' Cl2' O8' 106.1(10) . . ?
O5' Cl2' O8' 109.7(11) . . ?
O6' Cl2' O7' 109.5(11) . . ?
O5' Cl2' O7' 109.0(11) . . ?
O8' Cl2' O7' 110.0(11) . . ?
N1 C1 N2 111.4(4) . . ?
N1 C1 C4 116.4(4) . . ?
N2 C1 C4 132.2(4) . . ?
C3 C2 N2 107.5(4) . . ?
C3 C2 H2A 126.2 . . ?
N2 C2 H2A 126.2 . . ?
C2 C3 N1 109.1(4) . . ?
C2 C3 H3A 125.5 . . ?
N1 C3 H3A 125.5 . . ?
N3 C4 C1 114.2(4) . . ?
N3 C4 H4A 122.9 . . ?
C1 C4 H4A 122.9 . . ?
N3 C5 C6 110.1(3) . . ?
N3 C5 C12 114.7(4) . . ?
C6 C5 C12 110.7(4) . . ?
N3 C5 H5A 107.0 . . ?
C6 C5 H5A 107.0 . . ?
C12 C5 H5A 107.0 . . ?
C11 C6 C7 118.6(4) . . ?
C11 C6 C5 118.5(4) . . ?
C7 C6 C5 122.9(4) . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C6 C11 C10 120.2(5) . . ?
C6 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 110.6(4) . . ?
N2 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 113.3(4) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 112.7(5) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 112.5(5) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 N5 110.4(4) . . ?
N4 C18 C21 117.2(4) . . ?
N5 C18 C21 132.4(4) . . ?
N5 C19 C20 107.0(4) . . ?
N5 C19 H19A 126.5 . . ?
C20 C19 H19A 126.5 . . ?
N4 C20 C19 108.3(4) . . ?
N4 C20 H20A 125.9 . . ?
C19 C20 H20A 125.9 . . ?
N6 C21 C18 113.7(4) . . ?
N6 C21 H21A 123.2 . . ?
C18 C21 H21A 123.2 . . ?
N6 C22 C29 115.2(4) . . ?
N6 C22 C23 108.9(3) . . ?
C29 C22 C23 111.0(4) . . ?
N6 C22 H22A 107.1 . . ?
C29 C22 H22A 107.1 . . ?
C23 C22 H22A 107.1 . . ?
C24 C23 C28 118.3(4) . . ?
C24 C23 C22 122.6(4) . . ?
C28 C23 C22 119.1(4) . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C27 119.1(4) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C23 C28 C27 120.6(4) . . ?
C23 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N5 113.4(5) . . ?
C31 C30 H30A 108.9 . . ?
N5 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
N5 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 112.8(7) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 118.8(9) . . ?
C31 C32 H32A 107.6 . . ?
C33 C32 H32A 107.6 . . ?
C31 C32 H32B 107.6 . . ?
C33 C32 H32B 107.6 . . ?
H32A C32 H32B 107.0 . . ?
C34 C33 C32 107.3(13) . . ?
C34 C33 H33A 110.2 . . ?
C32 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 N8 110.6(4) . . ?
N7 C35 C38 117.0(4) . . ?
N8 C35 C38 132.4(5) . . ?
C37 C36 N8 108.3(5) . . ?
C37 C36 H36A 125.9 . . ?
N8 C36 H36A 125.9 . . ?
C36 C37 N7 108.2(5) . . ?
C36 C37 H37A 125.9 . . ?
N7 C37 H37A 125.9 . . ?
N9 C38 C35 114.1(4) . . ?
N9 C38 H38A 123.0 . . ?
C35 C38 H38A 123.0 . . ?
N9 C39 C40 110.6(3) . . ?
N9 C39 C46 114.5(4) . . ?
C40 C39 C46 110.1(4) . . ?
N9 C39 H39A 107.1 . . ?
C40 C39 H39A 107.1 . . ?
C46 C39 H39A 107.1 . . ?
C45 C40 C41 118.0(5) . . ?
C45 C40 C39 119.7(4) . . ?
C41 C40 C39 122.3(4) . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C43 C42 C41 119.7(6) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 121.1(5) . . ?
C42 C43 H43A 119.5 . . ?
C44 C43 H43A 119.5 . . ?
C45 C44 C43 118.0(6) . . ?
C45 C44 H44A 121.0 . . ?
C43 C44 H44A 121.0 . . ?
C40 C45 C44 122.4(6) . . ?
C40 C45 H45A 118.8 . . ?
C44 C45 H45A 118.8 . . ?
C39 C46 H46A 109.5 . . ?
C39 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C39 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 Fe1 N4 91.65(15) . . ?
N1 Fe1 N7 91.21(16) . . ?
N4 Fe1 N7 91.50(15) . . ?
N1 Fe1 N6 92.73(14) . . ?
N4 Fe1 N6 81.12(15) . . ?
N7 Fe1 N6 171.72(15) . . ?
N1 Fe1 N9 171.30(15) . . ?
N4 Fe1 N9 91.87(15) . . ?
N7 Fe1 N9 80.74(16) . . ?
N6 Fe1 N9 95.67(14) . . ?
N1 Fe1 N3 80.63(14) . . ?
N4 Fe1 N3 170.87(15) . . ?
N7 Fe1 N3 93.50(14) . . ?
N6 Fe1 N3 94.31(14) . . ?
N9 Fe1 N3 96.46(14) . . ?
C1 N1 C3 105.5(4) . . ?
C1 N1 Fe1 113.9(3) . . ?
C3 N1 Fe1 140.6(3) . . ?
C1 N2 C2 106.5(4) . . ?
C1 N2 C13 127.2(4) . . ?
C2 N2 C13 126.1(4) . . ?
C4 N3 C5 119.7(4) . . ?
C4 N3 Fe1 114.9(3) . . ?
C5 N3 Fe1 125.4(3) . . ?
C18 N4 C20 107.0(4) . . ?
C18 N4 Fe1 112.7(3) . . ?
C20 N4 Fe1 140.3(3) . . ?
C18 N5 C19 107.3(4) . . ?
C18 N5 C30 126.9(4) . . ?
C19 N5 C30 125.6(4) . . ?
C21 N6 C22 118.9(4) . . ?
C21 N6 Fe1 115.3(3) . . ?
C22 N6 Fe1 125.5(3) . . ?
C35 N7 C37 106.7(4) . . ?
C35 N7 Fe1 113.0(3) . . ?
C37 N7 Fe1 140.3(4) . . ?
C35 N8 C36 106.2(4) . . ?
C35 N8 C47 126.7(5) . . ?
C36 N8 C47 127.1(5) . . ?
C38 N9 C39 118.5(4) . . ?
C38 N9 Fe1 115.0(3) . . ?
C39 N9 Fe1 126.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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 1426225'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49.36 H65.73 Fe N9, 2(Cl O4)'
_chemical_formula_sum            'C49.36 H65.73 Cl2 Fe N9 O8'
_chemical_formula_weight         1039.97
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '
_symmetry_space_group_name_Hall  'P2yb '

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

_cell_length_a                   13.3549(9)
_cell_length_b                   11.2578(7)
_cell_length_c                   17.3499(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.499(3)
_cell_angle_gamma                90.00
_cell_volume                     2586.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4020
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.37

_exptl_crystal_description       column
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1098
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9144
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13829
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.1199
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.39
_reflns_number_total             8155
_reflns_number_gt                5704
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0289P)²+4.1202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_number_reflns         8155
_refine_ls_number_parameters     725
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1400
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.151
_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
C16A C 0.4575(6) 0.4576(8) 0.6161(5) 0.042(2) Uani 0.73(2) 1 d P A 7
H16K H 0.4551 0.5374 0.6397 0.051 Uiso 0.73(2) 1 calc PR A 7
H16L H 0.4506 0.3976 0.6568 0.051 Uiso 0.73(2) 1 calc PR A 7
C17A C 0.5580(10) 0.4405(12) 0.5844(7) 0.053(5) Uani 0.73(2) 1 d P A 7
H17G H 0.6137 0.4498 0.6266 0.080 Uiso 0.73(2) 1 calc PR A 7
H17H H 0.5643 0.5000 0.5441 0.080 Uiso 0.73(2) 1 calc PR A 7
H17I H 0.5604 0.3608 0.5620 0.080 Uiso 0.73(2) 1 calc PR A 7
C16D C 0.4575(6) 0.4576(8) 0.6161(5) 0.042(2) Uani 0.27(2) 1 d P A 8
H16A H 0.5222 0.4427 0.5969 0.063 Uiso 0.27(2) 1 calc PR A 8
H16B H 0.4485 0.4003 0.6572 0.063 Uiso 0.27(2) 1 calc PR A 8
H16C H 0.4571 0.5384 0.6371 0.063 Uiso 0.27(2) 1 calc PR A 8
C16B C 0.6772(9) 0.9233(9) 0.1863(5) 0.056(3) Uani 0.32(2) 1 d P B 5
H16M H 0.7253 0.9318 0.1477 0.068 Uiso 0.32(2) 1 calc PR B 5
H16N H 0.7092 0.9560 0.2365 0.068 Uiso 0.32(2) 1 calc PR B 5
C17B C 0.577(2) 0.992(2) 0.1580(12) 0.035(9) Uani 0.32(2) 1 d P B 5
H17A H 0.5924 1.0765 0.1508 0.052 Uiso 0.32(2) 1 calc PR B 5
H17B H 0.5304 0.9851 0.1970 0.052 Uiso 0.32(2) 1 calc PR B 5
H17C H 0.5454 0.9590 0.1086 0.052 Uiso 0.32(2) 1 calc PR B 5
C16E C 0.6772(9) 0.9233(9) 0.1863(5) 0.056(3) Uani 0.68(2) 1 d P B 6
H16O H 0.6180 0.9651 0.1601 0.084 Uiso 0.68(2) 1 calc PR B 6
H16D H 0.7331 0.9300 0.1551 0.084 Uiso 0.68(2) 1 calc PR B 6
H16E H 0.6972 0.9587 0.2376 0.084 Uiso 0.68(2) 1 calc PR B 6
C13C C 0.0909(12) 0.898(2) 0.0888(7) 0.038(3) Uani 0.687(12) 1 d PDU C 3
H13A H 0.0485 0.8332 0.0635 0.046 Uiso 0.687(12) 1 calc PR C 3
H13B H 0.1070 0.9535 0.0479 0.046 Uiso 0.687(12) 1 calc PR C 3
C14C C 0.0339(11) 0.9630(14) 0.1459(8) 0.048(3) Uani 0.687(12) 1 d PDU C 3
H14A H -0.0280 0.9976 0.1169 0.058 Uiso 0.687(12) 1 calc PR C 3
H14B H 0.0763 1.0296 0.1686 0.058 Uiso 0.687(12) 1 calc PR C 3
C15C C 0.0038(11) 0.8879(13) 0.2117(8) 0.054(3) Uani 0.687(12) 1 d PDU C 3
H15A H 0.0649 0.8497 0.2394 0.065 Uiso 0.687(12) 1 calc PR C 3
H15B H -0.0424 0.8241 0.1896 0.065 Uiso 0.687(12) 1 calc PR C 3
C16C C -0.0492(10) 0.9616(15) 0.2710(8) 0.065(4) Uani 0.687(12) 1 d PDU C 3
H16F H -0.0654 0.9095 0.3129 0.098 Uiso 0.687(12) 1 calc PR C 3
H16G H -0.1115 0.9966 0.2444 0.098 Uiso 0.687(12) 1 calc PR C 3
H16H H -0.0039 1.0251 0.2929 0.098 Uiso 0.687(12) 1 calc PR C 3
C13F C 0.097(3) 0.895(5) 0.0796(14) 0.040(4) Uani 0.313(12) 1 d PDU C 4
H13C H 0.0497 0.8299 0.0627 0.048 Uiso 0.313(12) 1 calc PR C 4
H13D H 0.1192 0.9320 0.0328 0.048 Uiso 0.313(12) 1 calc PR C 4
C14F C 0.045(2) 0.987(3) 0.1249(16) 0.045(4) Uani 0.313(12) 1 d PDU C 4
H14C H 0.0972 1.0431 0.1497 0.054 Uiso 0.313(12) 1 calc PR C 4
H14D H -0.0021 1.0334 0.0877 0.054 Uiso 0.313(12) 1 calc PR C 4
C15F C -0.012(2) 0.937(4) 0.1871(12) 0.053(4) Uani 0.313(12) 1 d PDU C 4
H15C H -0.0726 0.9873 0.1893 0.063 Uiso 0.313(12) 1 calc PR C 4
H15D H -0.0366 0.8570 0.1701 0.063 Uiso 0.313(12) 1 calc PR C 4
C16F C 0.0416(19) 0.926(3) 0.2678(13) 0.061(4) Uani 0.313(12) 1 d PDU C 4
H16I H 0.0713 1.0044 0.2840 0.073 Uiso 0.313(12) 1 calc PR C 4
H16J H 0.0979 0.8692 0.2674 0.073 Uiso 0.313(12) 1 calc PR C 4
C17F C -0.026(2) 0.885(3) 0.3292(14) 0.060(7) Uani 0.313(12) 1 d PDU C 4
H17D H 0.0142 0.8816 0.3806 0.090 Uiso 0.313(12) 1 calc PR C 4
H17E H -0.0533 0.8057 0.3153 0.090 Uiso 0.313(12) 1 calc PR C 4
H17F H -0.0820 0.9410 0.3305 0.090 Uiso 0.313(12) 1 calc PR C 4
Cl2 Cl 0.8234(4) 0.5619(5) 0.5371(3) 0.0595(13) Uani 0.805(8) 1 d PDU D 1
O5 O 0.7603(6) 0.6641(7) 0.5257(4) 0.067(3) Uani 0.805(8) 1 d PDU D 1
O6 O 0.8296(6) 0.5236(8) 0.6168(4) 0.072(3) Uani 0.805(8) 1 d PDU D 1
O7 O 0.7858(8) 0.4709(8) 0.4834(6) 0.087(4) Uani 0.805(8) 1 d PDU D 1
O8 O 0.9248(7) 0.5931(11) 0.5211(6) 0.075(3) Uani 0.805(8) 1 d PDU D 1
Cl2' Cl 0.8392(17) 0.5806(19) 0.5175(11) 0.061(4) Uani 0.195(8) 1 d PDU D 2
O5' O 0.805(2) 0.642(3) 0.4470(13) 0.069(7) Uani 0.195(8) 1 d PDU D 2
O6' O 0.812(2) 0.647(3) 0.5830(14) 0.061(5) Uani 0.195(8) 1 d PDU D 2
O7' O 0.795(3) 0.464(2) 0.5178(19) 0.067(6) Uani 0.195(8) 1 d PDU D 2
O8' O 0.9480(18) 0.569(4) 0.526(2) 0.069(8) Uani 0.195(8) 1 d PDU D 2
C1A C 0.2364(5) 0.5022(7) 0.3778(4) 0.0260(18) Uani 1 1 d . . .
C2A C 0.1797(6) 0.6521(8) 0.4388(5) 0.038(2) Uani 1 1 d . . .
H2AA H 0.1515 0.6993 0.4759 0.045 Uiso 1 1 calc R . .
C3A C 0.2134(6) 0.6917(9) 0.3718(5) 0.035(2) Uani 1 1 d . . .
H3AA H 0.2127 0.7721 0.3551 0.042 Uiso 1 1 calc R . .
C4A C 0.2710(5) 0.3902(7) 0.3515(4) 0.0270(19) Uani 1 1 d . . .
H4AA H 0.2657 0.3177 0.3787 0.032 Uiso 1 1 calc R . .
C5A C 0.3587(6) 0.2915(7) 0.2562(4) 0.0293(18) Uani 1 1 d . . .
H5AA H 0.3466 0.2951 0.1981 0.035 Uiso 1 1 calc R . .
C6A C 0.4724(6) 0.2920(7) 0.2804(5) 0.0319(19) Uani 1 1 d . . .
C7A C 0.5151(6) 0.3209(7) 0.3556(5) 0.035(2) Uani 1 1 d . . .
H7AA H 0.4730 0.3448 0.3930 0.042 Uiso 1 1 calc R . .
C8A C 0.6195(7) 0.3148(8) 0.3762(6) 0.054(3) Uani 1 1 d . . .
H8AA H 0.6477 0.3350 0.4276 0.065 Uiso 1 1 calc R . .
C9A C 0.6822(7) 0.2803(9) 0.3237(8) 0.066(3) Uani 1 1 d . . .
H9AA H 0.7531 0.2768 0.3384 0.080 Uiso 1 1 calc R . .
C10A C 0.6402(8) 0.2502(10) 0.2483(8) 0.070(4) Uani 1 1 d . . .
H10A H 0.6830 0.2269 0.2113 0.084 Uiso 1 1 calc R . .
C11A C 0.5353(7) 0.2544(8) 0.2268(6) 0.048(3) Uani 1 1 d . . .
H11A H 0.5070 0.2316 0.1759 0.057 Uiso 1 1 calc R . .
C12A C 0.3156(6) 0.1737(8) 0.2812(5) 0.039(2) Uani 1 1 d . . .
H12A H 0.2425 0.1720 0.2651 0.058 Uiso 1 1 calc R . .
H12B H 0.3294 0.1658 0.3378 0.058 Uiso 1 1 calc R . .
H12C H 0.3474 0.1077 0.2565 0.058 Uiso 1 1 calc R . .
C13A C 0.1805(7) 0.4537(9) 0.5079(4) 0.043(2) Uani 1 1 d . . .
H13E H 0.1765 0.3702 0.4899 0.051 Uiso 1 1 calc R . .
H13F H 0.1160 0.4735 0.5274 0.051 Uiso 1 1 calc R . .
C14A C 0.2675(6) 0.4670(9) 0.5737(4) 0.044(2) Uani 1 1 d . A .
H14E H 0.2663 0.5485 0.5950 0.053 Uiso 1 1 calc R . .
H14F H 0.2569 0.4110 0.6159 0.053 Uiso 1 1 calc R . .
C15A C 0.3710(6) 0.4440(8) 0.5490(5) 0.041(2) Uani 1 1 d . . .
H15E H 0.3819 0.5001 0.5070 0.049 Uiso 1 1 calc R A 7
H15F H 0.3724 0.3625 0.5277 0.049 Uiso 1 1 calc R A 7
C1B C 0.5162(4) 0.5692(8) 0.2490(4) 0.0265(16) Uani 1 1 d . . .
C2B C 0.5941(6) 0.6219(7) 0.3619(5) 0.035(2) Uani 1 1 d . . .
H2BA H 0.6451 0.6415 0.4033 0.042 Uiso 1 1 calc R . .
C3B C 0.4936(6) 0.6245(7) 0.3644(4) 0.031(2) Uani 1 1 d . . .
H3BA H 0.4618 0.6455 0.4084 0.038 Uiso 1 1 calc R . .
C4B C 0.4838(5) 0.5313(7) 0.1697(4) 0.0280(19) Uani 1 1 d . . .
H4BA H 0.5292 0.5159 0.1330 0.034 Uiso 1 1 calc R . .
C5B C 0.3453(5) 0.4857(7) 0.0721(4) 0.0281(18) Uani 1 1 d . . .
H5BA H 0.2846 0.4350 0.0755 0.034 Uiso 1 1 calc R . .
C6B C 0.3095(5) 0.5958(7) 0.0255(4) 0.0255(19) Uani 1 1 d . . .
C7B C 0.3611(6) 0.7035(8) 0.0313(4) 0.031(2) Uani 1 1 d . . .
H7BA H 0.4216 0.7104 0.0665 0.037 Uiso 1 1 calc R . .
C8B C 0.3261(6) 0.8014(8) -0.0135(4) 0.036(2) Uani 1 1 d . . .
H8BA H 0.3625 0.8741 -0.0086 0.043 Uiso 1 1 calc R . .
C9B C 0.2384(6) 0.7925(8) -0.0650(4) 0.033(2) Uani 1 1 d . . .
H9BA H 0.2137 0.8594 -0.0951 0.039 Uiso 1 1 calc R . .
C10B C 0.1870(5) 0.6867(7) -0.0726(4) 0.0266(18) Uani 1 1 d . . .
H10B H 0.1275 0.6801 -0.1088 0.032 Uiso 1 1 calc R . .
C11B C 0.2218(5) 0.5885(7) -0.0272(4) 0.0246(19) Uani 1 1 d . . .
H11B H 0.1851 0.5160 -0.0326 0.030 Uiso 1 1 calc R . .
C12B C 0.4176(6) 0.4139(8) 0.0286(4) 0.040(2) Uani 1 1 d . . .
H12D H 0.4397 0.3429 0.0587 0.060 Uiso 1 1 calc R . .
H12E H 0.4764 0.4627 0.0214 0.060 Uiso 1 1 calc R . .
H12F H 0.3827 0.3902 -0.0223 0.060 Uiso 1 1 calc R . .
C13B C 0.7045(5) 0.5895(7) 0.2543(5) 0.037(2) Uani 1 1 d . . .
H13G H 0.6961 0.5459 0.2043 0.044 Uiso 1 1 calc R . .
H13H H 0.7584 0.5499 0.2897 0.044 Uiso 1 1 calc R . .
C14B C 0.7353(6) 0.7177(8) 0.2405(5) 0.042(2) Uani 1 1 d . B .
H14G H 0.7942 0.7172 0.2113 0.051 Uiso 1 1 calc R . .
H14H H 0.7567 0.7558 0.2914 0.051 Uiso 1 1 calc R . .
C15B C 0.6512(7) 0.7921(8) 0.1957(5) 0.043(2) Uani 1 1 d . . .
H15G H 0.5906 0.7870 0.2229 0.052 Uiso 1 1 calc R B 5
H15H H 0.6336 0.7569 0.1434 0.052 Uiso 1 1 calc R B 5
C1C C 0.1984(5) 0.7343(7) 0.1556(4) 0.0207(16) Uani 1 1 d . C .
C2C C 0.2679(6) 0.9092(7) 0.1590(4) 0.0304(19) Uani 1 1 d . C .
H2CA H 0.2805 0.9909 0.1505 0.036 Uiso 1 1 calc R . .
C3C C 0.3312(6) 0.8312(7) 0.2033(4) 0.0273(18) Uani 1 1 d . . .
H3CA H 0.3955 0.8502 0.2308 0.033 Uiso 1 1 calc R . .
C4C C 0.1346(6) 0.6304(7) 0.1418(4) 0.0231(18) Uani 1 1 d . . .
H4CA H 0.0711 0.6311 0.1099 0.028 Uiso 1 1 calc R . .
C5C C 0.1143(5) 0.4262(7) 0.1724(4) 0.0255(18) Uani 1 1 d . . .
H5CA H 0.1632 0.3587 0.1743 0.031 Uiso 1 1 calc R . .
C6C C 0.0559(5) 0.4136(8) 0.2427(4) 0.0287(19) Uani 1 1 d . . .
C7C C 0.0438(6) 0.3023(8) 0.2738(5) 0.038(2) Uani 1 1 d . . .
H7CA H 0.0711 0.2347 0.2512 0.045 Uiso 1 1 calc R . .
C8C C -0.0082(6) 0.2881(10) 0.3378(5) 0.048(3) Uani 1 1 d . . .
H8CA H -0.0181 0.2110 0.3577 0.058 Uiso 1 1 calc R . .
C9C C -0.0448(6) 0.3858(9) 0.3720(5) 0.046(3) Uani 1 1 d . . .
H9CA H -0.0771 0.3765 0.4172 0.055 Uiso 1 1 calc R . .
C10C C -0.0351(6) 0.4989(9) 0.3410(5) 0.040(2) Uani 1 1 d . . .
H10C H -0.0630 0.5661 0.3636 0.048 Uiso 1 1 calc R . .
C11C C 0.0162(5) 0.5120(7) 0.2763(4) 0.029(2) Uani 1 1 d . . .
H11C H 0.0240 0.5888 0.2551 0.035 Uiso 1 1 calc R . .
C12C C 0.0394(6) 0.4125(8) 0.0973(4) 0.035(2) Uani 1 1 d . . .
H12G H 0.0759 0.4196 0.0520 0.052 Uiso 1 1 calc R . .
H12H H -0.0121 0.4748 0.0953 0.052 Uiso 1 1 calc R . .
H12I H 0.0069 0.3344 0.0969 0.052 Uiso 1 1 calc R . .
Fe1 Fe 0.30843(7) 0.55954(10) 0.23976(6) 0.0213(2) Uani 1 1 d . . .
N1A N 0.2486(4) 0.5966(5) 0.3325(3) 0.0239(15) Uani 1 1 d . . .
N2A N 0.1945(5) 0.5324(6) 0.4421(4) 0.0352(18) Uani 1 1 d . . .
N3A N 0.3107(4) 0.3976(6) 0.2863(3) 0.0262(16) Uani 1 1 d . . .
N1B N 0.4448(4) 0.5917(5) 0.2930(3) 0.0230(15) Uani 1 1 d . . .
N2B N 0.6095(4) 0.5858(6) 0.2884(4) 0.0326(17) Uani 1 1 d . . .
N3B N 0.3869(4) 0.5205(5) 0.1539(3) 0.0241(15) Uani 1 1 d . . .
N1C N 0.2864(4) 0.7225(6) 0.2009(3) 0.0241(15) Uani 1 1 d . . .
N2C N 0.1854(4) 0.8479(6) 0.1302(3) 0.0269(15) Uani 1 1 d D . .
N3C N 0.1730(4) 0.5369(6) 0.1772(3) 0.0210(15) Uani 1 1 d . . .
Cl1 Cl 0.1868(2) 0.1835(2) 0.99123(13) 0.0524(7) Uani 1 1 d . . .
O1 O 0.2265(5) 0.1915(6) 1.0725(3) 0.0549(18) Uani 1 1 d . . .
O2 O 0.1958(5) 0.2960(6) 0.9540(3) 0.0542(19) Uani 1 1 d . . .
O3 O 0.0799(6) 0.1539(7) 0.9860(4) 0.087(3) Uani 1 1 d . . .
O4 O 0.2396(8) 0.0957(6) 0.9550(4) 0.101(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
C16A C17A 1.527(15) . ?
C16A C15A 1.538(10) . ?
C16A H16K 0.9900 . ?
C16A H16L 0.9900 . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C16B C15B 1.530(12) . ?
C16B C17B 1.57(3) . ?
C16B H16M 0.9900 . ?
C16B H16N 0.9900 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C13C N2C 1.479(11) . ?
C13C C14C 1.515(13) . ?
C13C H13A 0.9900 . ?
C13C H13B 0.9900 . ?
C14C C15C 1.516(14) . ?
C14C H14A 0.9900 . ?
C14C H14B 0.9900 . ?
C15C C16C 1.562(14) . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
C16C H16F 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C13F N2C 1.472(17) . ?
C13F C14F 1.521(19) . ?
C13F H13C 0.9900 . ?
C13F H13D 0.9900 . ?
C14F C15F 1.515(18) . ?
C14F H14C 0.9900 . ?
C14F H14D 0.9900 . ?
C15F C16F 1.493(18) . ?
C15F H15C 0.9900 . ?
C15F H15D 0.9900 . ?
C16F C17F 1.558(17) . ?
C16F H16I 0.9900 . ?
C16F H16J 0.9900 . ?
C17F H17D 0.9800 . ?
C17F H17E 0.9800 . ?
C17F H17F 0.9800 . ?
Cl2 O5 1.426(8) . ?
Cl2 O7 1.431(8) . ?
Cl2 O6 1.440(8) . ?
Cl2 O8 1.461(8) . ?
Cl2' O5' 1.427(13) . ?
Cl2' O7' 1.445(14) . ?
Cl2' O6' 1.446(13) . ?
Cl2' O8' 1.448(13) . ?
C1A N1A 1.344(9) . ?
C1A N2A 1.355(9) . ?
C1A C4A 1.438(11) . ?
C2A N2A 1.362(11) . ?
C2A C3A 1.374(11) . ?
C2A H2AA 0.9500 . ?
C3A N1A 1.384(10) . ?
C3A H3AA 0.9500 . ?
C4A N3A 1.313(9) . ?
C4A H4AA 0.9500 . ?
C5A N3A 1.482(10) . ?
C5A C6A 1.522(10) . ?
C5A C12A 1.531(11) . ?
C5A H5AA 1.0000 . ?
C6A C7A 1.393(10) . ?
C6A C11A 1.397(11) . ?
C7A C8A 1.395(11) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.372(14) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.396(15) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.403(13) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A N2A 1.476(10) . ?
C13A C14A 1.527(11) . ?
C13A H13E 0.9900 . ?
C13A H13F 0.9900 . ?
C14A C15A 1.522(12) . ?
C14A H14E 0.9900 . ?
C14A H14F 0.9900 . ?
C15A H15E 0.9900 . ?
C15A H15F 0.9900 . ?
C1B N1B 1.322(9) . ?
C1B N2B 1.353(8) . ?
C1B C4B 1.452(10) . ?
C2B C3B 1.348(11) . ?
C2B N2B 1.379(10) . ?
C2B H2BA 0.9500 . ?
C3B N1B 1.374(8) . ?
C3B H3BA 0.9500 . ?
C4B N3B 1.293(8) . ?
C4B H4BA 0.9500 . ?
C5B N3B 1.506(9) . ?
C5B C6B 1.522(10) . ?
C5B C12B 1.532(10) . ?
C5B H5BA 1.0000 . ?
C6B C7B 1.392(10) . ?
C6B C11B 1.392(9) . ?
C7B C8B 1.394(11) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.382(10) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.372(11) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.401(10) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B N2B 1.468(9) . ?
C13B C14B 1.528(11) . ?
C13B H13G 0.9900 . ?
C13B H13H 0.9900 . ?
C14B C15B 1.530(11) . ?
C14B H14G 0.9900 . ?
C14B H14H 0.9900 . ?
C15B H15G 0.9900 . ?
C15B H15H 0.9900 . ?
C1C N1C 1.333(8) . ?
C1C N2C 1.357(9) . ?
C1C C4C 1.448(10) . ?
C2C N2C 1.340(9) . ?
C2C C3C 1.381(10) . ?
C2C H2CA 0.9500 . ?
C3C N1C 1.360(10) . ?
C3C H3CA 0.9500 . ?
C4C N3C 1.291(9) . ?
C4C H4CA 0.9500 . ?
C5C N3C 1.469(9) . ?
C5C C6C 1.537(10) . ?
C5C C12C 1.543(9) . ?
C5C H5CA 1.0000 . ?
C6C C7C 1.382(11) . ?
C6C C11C 1.390(11) . ?
C7C C8C 1.394(11) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.370(13) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.394(12) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.397(10) . ?
C10C H10C 0.9500 . ?
C11C H11C 0.9500 . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 0.9800 . ?
Fe1 N1A 1.933(6) . ?
Fe1 N1C 1.964(6) . ?
Fe1 N1B 1.965(5) . ?
Fe1 N3B 1.979(6) . ?
Fe1 N3A 1.993(7) . ?
Fe1 N3C 2.001(5) . ?
Cl1 O4 1.409(8) . ?
Cl1 O2 1.435(6) . ?
Cl1 O1 1.442(5) . ?
Cl1 O3 1.458(8) . ?

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
C17A C16A C15A 108.8(8) . . ?
C17A C16A H16K 109.9 . . ?
C15A C16A H16K 109.9 . . ?
C17A C16A H16L 109.9 . . ?
C15A C16A H16L 109.9 . . ?
H16K C16A H16L 108.3 . . ?
C16A C17A H17G 109.5 . . ?
C16A C17A H17H 109.5 . . ?
H17G C17A H17H 109.5 . . ?
C16A C17A H17I 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C15B C16B C17B 108.4(12) . . ?
C15B C16B H16M 110.0 . . ?
C17B C16B H16M 110.0 . . ?
C15B C16B H16N 110.0 . . ?
C17B C16B H16N 110.0 . . ?
H16M C16B H16N 108.4 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
H17A C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
N2C C13C C14C 109.6(9) . . ?
N2C C13C H13A 109.7 . . ?
C14C C13C H13A 109.7 . . ?
N2C C13C H13B 109.7 . . ?
C14C C13C H13B 109.7 . . ?
H13A C13C H13B 108.2 . . ?
C13C C14C C15C 115.3(12) . . ?
C13C C14C H14A 108.4 . . ?
C15C C14C H14A 108.4 . . ?
C13C C14C H14B 108.4 . . ?
C15C C14C H14B 108.4 . . ?
H14A C14C H14B 107.5 . . ?
C14C C15C C16C 112.7(12) . . ?
C14C C15C H15A 109.0 . . ?
C16C C15C H15A 109.0 . . ?
C14C C15C H15B 109.0 . . ?
C16C C15C H15B 109.0 . . ?
H15A C15C H15B 107.8 . . ?
C15C C16C H16F 109.5 . . ?
C15C C16C H16G 109.5 . . ?
H16F C16C H16G 109.5 . . ?
C15C C16C H16H 109.5 . . ?
H16F C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
N2C C13F C14F 108.7(16) . . ?
N2C C13F H13C 109.9 . . ?
C14F C13F H13C 109.9 . . ?
N2C C13F H13D 109.9 . . ?
C14F C13F H13D 109.9 . . ?
H13C C13F H13D 108.3 . . ?
C15F C14F C13F 114.9(18) . . ?
C15F C14F H14C 108.5 . . ?
C13F C14F H14C 108.5 . . ?
C15F C14F H14D 108.5 . . ?
C13F C14F H14D 108.5 . . ?
H14C C14F H14D 107.5 . . ?
C16F C15F C14F 118.1(18) . . ?
C16F C15F H15C 107.8 . . ?
C14F C15F H15C 107.8 . . ?
C16F C15F H15D 107.8 . . ?
C14F C15F H15D 107.8 . . ?
H15C C15F H15D 107.1 . . ?
C15F C16F C17F 114.4(17) . . ?
C15F C16F H16I 108.6 . . ?
C17F C16F H16I 108.6 . . ?
C15F C16F H16J 108.6 . . ?
C17F C16F H16J 108.6 . . ?
H16I C16F H16J 107.6 . . ?
C16F C17F H17D 109.5 . . ?
C16F C17F H17E 109.5 . . ?
H17D C17F H17E 109.5 . . ?
C16F C17F H17F 109.5 . . ?
H17D C17F H17F 109.5 . . ?
H17E C17F H17F 109.5 . . ?
O5 Cl2 O7 109.6(6) . . ?
O5 Cl2 O6 109.5(5) . . ?
O7 Cl2 O6 112.5(7) . . ?
O5 Cl2 O8 109.0(7) . . ?
O7 Cl2 O8 107.7(6) . . ?
O6 Cl2 O8 108.5(6) . . ?
O5' Cl2' O7' 111.1(12) . . ?
O5' Cl2' O6' 109.8(12) . . ?
O7' Cl2' O6' 108.5(12) . . ?
O5' Cl2' O8' 109.7(12) . . ?
O7' Cl2' O8' 108.7(12) . . ?
O6' Cl2' O8' 108.9(12) . . ?
N1A C1A N2A 112.2(7) . . ?
N1A C1A C4A 116.1(7) . . ?
N2A C1A C4A 131.7(7) . . ?
N2A C2A C3A 107.2(8) . . ?
N2A C2A H2AA 126.4 . . ?
C3A C2A H2AA 126.4 . . ?
C2A C3A N1A 109.5(8) . . ?
C2A C3A H3AA 125.2 . . ?
N1A C3A H3AA 125.2 . . ?
N3A C4A C1A 113.6(7) . . ?
N3A C4A H4AA 123.2 . . ?
C1A C4A H4AA 123.2 . . ?
N3A C5A C6A 111.2(6) . . ?
N3A C5A C12A 113.8(7) . . ?
C6A C5A C12A 108.9(6) . . ?
N3A C5A H5AA 107.6 . . ?
C6A C5A H5AA 107.6 . . ?
C12A C5A H5AA 107.6 . . ?
C7A C6A C11A 119.1(8) . . ?
C7A C6A C5A 122.0(7) . . ?
C11A C6A C5A 118.7(7) . . ?
C6A C7A C8A 120.1(9) . . ?
C6A C7A H7AA 120.0 . . ?
C8A C7A H7AA 120.0 . . ?
C9A C8A C7A 121.3(10) . . ?
C9A C8A H8AA 119.3 . . ?
C7A C8A H8AA 119.3 . . ?
C8A C9A C10A 119.1(10) . . ?
C8A C9A H9AA 120.4 . . ?
C10A C9A H9AA 120.4 . . ?
C9A C10A C11A 120.3(10) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C6A C11A C10A 120.0(10) . . ?
C6A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C5A C12A H12A 109.5 . . ?
C5A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C5A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N2A C13A C14A 111.0(7) . . ?
N2A C13A H13E 109.4 . . ?
C14A C13A H13E 109.4 . . ?
N2A C13A H13F 109.4 . . ?
C14A C13A H13F 109.4 . . ?
H13E C13A H13F 108.0 . . ?
C15A C14A C13A 113.8(7) . . ?
C15A C14A H14E 108.8 . . ?
C13A C14A H14E 108.8 . . ?
C15A C14A H14F 108.8 . . ?
C13A C14A H14F 108.8 . . ?
H14E C14A H14F 107.7 . . ?
C14A C15A C16A 113.0(7) . . ?
C14A C15A H15E 109.0 . . ?
C16A C15A H15E 109.0 . . ?
C14A C15A H15F 109.0 . . ?
C16A C15A H15F 109.0 . . ?
H15E C15A H15F 107.8 . . ?
N1B C1B N2B 111.6(6) . . ?
N1B C1B C4B 117.1(6) . . ?
N2B C1B C4B 131.3(7) . . ?
C3B C2B N2B 107.8(7) . . ?
C3B C2B H2BA 126.1 . . ?
N2B C2B H2BA 126.1 . . ?
C2B C3B N1B 108.8(7) . . ?
C2B C3B H3BA 125.6 . . ?
N1B C3B H3BA 125.6 . . ?
N3B C4B C1B 113.2(6) . . ?
N3B C4B H4BA 123.4 . . ?
C1B C4B H4BA 123.4 . . ?
N3B C5B C6B 109.9(6) . . ?
N3B C5B C12B 115.1(6) . . ?
C6B C5B C12B 110.0(6) . . ?
N3B C5B H5BA 107.2 . . ?
C6B C5B H5BA 107.2 . . ?
C12B C5B H5BA 107.2 . . ?
C7B C6B C11B 117.7(7) . . ?
C7B C6B C5B 123.6(6) . . ?
C11B C6B C5B 118.7(7) . . ?
C6B C7B C8B 121.5(7) . . ?
C6B C7B H7BA 119.3 . . ?
C8B C7B H7BA 119.3 . . ?
C9B C8B C7B 119.9(8) . . ?
C9B C8B H8BA 120.1 . . ?
C7B C8B H8BA 120.1 . . ?
C10B C9B C8B 119.7(8) . . ?
C10B C9B H9BA 120.1 . . ?
C8B C9B H9BA 120.1 . . ?
C9B C10B C11B 120.5(7) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B H10B 119.8 . . ?
C6B C11B C10B 120.7(7) . . ?
C6B C11B H11B 119.6 . . ?
C10B C11B H11B 119.6 . . ?
C5B C12B H12D 109.5 . . ?
C5B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C5B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N2B C13B C14B 110.7(7) . . ?
N2B C13B H13G 109.5 . . ?
C14B C13B H13G 109.5 . . ?
N2B C13B H13H 109.5 . . ?
C14B C13B H13H 109.5 . . ?
H13G C13B H13H 108.1 . . ?
C13B C14B C15B 113.7(6) . . ?
C13B C14B H14G 108.8 . . ?
C15B C14B H14G 108.8 . . ?
C13B C14B H14H 108.8 . . ?
C15B C14B H14H 108.8 . . ?
H14G C14B H14H 107.7 . . ?
C14B C15B C16B 114.9(8) . . ?
C14B C15B H15G 108.5 . . ?
C16B C15B H15G 108.5 . . ?
C14B C15B H15H 108.5 . . ?
C16B C15B H15H 108.5 . . ?
H15G C15B H15H 107.5 . . ?
N1C C1C N2C 110.5(6) . . ?
N1C C1C C4C 118.2(7) . . ?
N2C C1C C4C 131.3(6) . . ?
N2C C2C C3C 107.1(7) . . ?
N2C C2C H2CA 126.4 . . ?
C3C C2C H2CA 126.4 . . ?
N1C C3C C2C 108.7(7) . . ?
N1C C3C H3CA 125.7 . . ?
C2C C3C H3CA 125.7 . . ?
N3C C4C C1C 113.1(6) . . ?
N3C C4C H4CA 123.5 . . ?
C1C C4C H4CA 123.5 . . ?
N3C C5C C6C 110.8(6) . . ?
N3C C5C C12C 114.5(6) . . ?
C6C C5C C12C 108.7(6) . . ?
N3C C5C H5CA 107.5 . . ?
C6C C5C H5CA 107.5 . . ?
C12C C5C H5CA 107.5 . . ?
C7C C6C C11C 119.3(8) . . ?
C7C C6C C5C 119.4(7) . . ?
C11C C6C C5C 121.4(7) . . ?
C6C C7C C8C 120.7(9) . . ?
C6C C7C H7CA 119.6 . . ?
C8C C7C H7CA 119.6 . . ?
C9C C8C C7C 119.7(9) . . ?
C9C C8C H8CA 120.1 . . ?
C7C C8C H8CA 120.1 . . ?
C8C C9C C10C 120.7(9) . . ?
C8C C9C H9CA 119.7 . . ?
C10C C9C H9CA 119.7 . . ?
C9C C10C C11C 119.1(8) . . ?
C9C C10C H10C 120.5 . . ?
C11C C10C H10C 120.5 . . ?
C6C C11C C10C 120.5(8) . . ?
C6C C11C H11C 119.8 . . ?
C10C C11C H11C 119.8 . . ?
C5C C12C H12G 109.5 . . ?
C5C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C5C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
N1A Fe1 N1C 91.4(3) . . ?
N1A Fe1 N1B 91.6(2) . . ?
N1C Fe1 N1B 94.4(2) . . ?
N1A Fe1 N3B 172.4(2) . . ?
N1C Fe1 N3B 91.1(2) . . ?
N1B Fe1 N3B 81.1(2) . . ?
N1A Fe1 N3A 81.2(3) . . ?
N1C Fe1 N3A 171.0(3) . . ?
N1B Fe1 N3A 90.8(2) . . ?
N3B Fe1 N3A 96.9(2) . . ?
N1A Fe1 N3C 92.1(2) . . ?
N1C Fe1 N3C 81.3(2) . . ?
N1B Fe1 N3C 174.4(3) . . ?
N3B Fe1 N3C 95.4(2) . . ?
N3A Fe1 N3C 93.9(2) . . ?
C1A N1A C3A 104.4(7) . . ?
C1A N1A Fe1 114.2(5) . . ?
C3A N1A Fe1 141.3(6) . . ?
C1A N2A C2A 106.6(7) . . ?
C1A N2A C13A 126.5(8) . . ?
C2A N2A C13A 126.4(8) . . ?
C4A N3A C5A 119.6(7) . . ?
C4A N3A Fe1 114.9(5) . . ?
C5A N3A Fe1 125.4(5) . . ?
C1B N1B C3B 106.2(6) . . ?
C1B N1B Fe1 112.8(4) . . ?
C3B N1B Fe1 140.9(5) . . ?
C1B N2B C2B 105.6(6) . . ?
C1B N2B C13B 125.9(6) . . ?
C2B N2B C13B 127.2(6) . . ?
C4B N3B C5B 117.3(6) . . ?
C4B N3B Fe1 115.7(5) . . ?
C5B N3B Fe1 126.9(4) . . ?
C1C N1C C3C 106.2(6) . . ?
C1C N1C Fe1 112.1(5) . . ?
C3C N1C Fe1 141.7(5) . . ?
C2C N2C C1C 107.5(6) . . ?
C2C N2C C13F 126(3) . . ?
C1C N2C C13F 126(3) . . ?
C2C N2C C13C 126.4(13) . . ?
C1C N2C C13C 125.6(13) . . ?
C13F N2C C13C 7.5(14) . . ?
C4C N3C C5C 119.3(6) . . ?
C4C N3C Fe1 115.4(5) . . ?
C5C N3C Fe1 125.3(5) . . ?
O4 Cl1 O2 110.0(5) . . ?
O4 Cl1 O1 109.8(4) . . ?
O2 Cl1 O1 110.1(4) . . ?
O4 Cl1 O3 110.8(6) . . ?
O2 Cl1 O3 108.2(4) . . ?
O1 Cl1 O3 107.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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 1426226'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49.62 H66.24 Fe N9, 2(Cl O4)'
_chemical_formula_sum            'C49.62 H66.25 Cl2 Fe N9 O8'
_chemical_formula_weight         1043.62
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   13.3184(7)
_cell_length_b                   11.2564(6)
_cell_length_c                   17.3597(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5679(18)
_cell_angle_gamma                90.00
_cell_volume                     2579.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5529
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      25.04

_exptl_crystal_description       column
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1102
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9062
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15547
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.34
_reflns_number_total             8563
_reflns_number_gt                6718
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0339P)²+1.4998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(18)
_refine_ls_number_reflns         8563
_refine_ls_number_parameters     725
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C16A C 0.5416(4) 0.5417(5) 0.3850(3) 0.0436(13) Uani 0.833(15) 1 d P A 7
H16K H 0.5488 0.6010 0.3440 0.052 Uiso 0.833(15) 1 calc PR A 7
H16L H 0.5436 0.4616 0.3618 0.052 Uiso 0.833(15) 1 calc PR A 7
C17A C 0.4405(5) 0.5595(6) 0.4154(3) 0.047(2) Uani 0.833(15) 1 d P A 7
H17G H 0.3853 0.5500 0.3726 0.071 Uiso 0.833(15) 1 calc PR A 7
H17H H 0.4379 0.6395 0.4373 0.071 Uiso 0.833(15) 1 calc PR A 7
H17I H 0.4332 0.5005 0.4558 0.071 Uiso 0.833(15) 1 calc PR A 7
C16D C 0.5416(4) 0.5417(5) 0.3850(3) 0.0436(13) Uani 0.167(15) 1 d P A 8
H16A H 0.4776 0.5580 0.4051 0.065 Uiso 0.167(15) 1 calc PR A 8
H16B H 0.5407 0.4605 0.3645 0.065 Uiso 0.167(15) 1 calc PR A 8
H16C H 0.5504 0.5981 0.3434 0.065 Uiso 0.167(15) 1 calc PR A 8
C16B C 0.3252(5) 0.0792(5) 0.8144(3) 0.0590(17) Uani 0.457(14) 1 d P B 5
H16M H 0.2929 0.0458 0.7644 0.071 Uiso 0.457(14) 1 calc PR B 5
H16N H 0.2769 0.0719 0.8528 0.071 Uiso 0.457(14) 1 calc PR B 5
C17B C 0.4227(9) 0.0099(10) 0.8427(6) 0.049(4) Uani 0.457(14) 1 d P B 5
H17A H 0.4061 -0.0740 0.8497 0.074 Uiso 0.457(14) 1 calc PR B 5
H17B H 0.4541 0.0429 0.8923 0.074 Uiso 0.457(14) 1 calc PR B 5
H17C H 0.4699 0.0165 0.8042 0.074 Uiso 0.457(14) 1 calc PR B 5
C16E C 0.3252(5) 0.0792(5) 0.8144(3) 0.0590(17) Uani 0.543(14) 1 d P B 6
H16O H 0.3845 0.0381 0.8415 0.089 Uiso 0.543(14) 1 calc PR B 6
H16D H 0.3059 0.0425 0.7634 0.089 Uiso 0.543(14) 1 calc PR B 6
H16E H 0.2687 0.0731 0.8451 0.089 Uiso 0.543(14) 1 calc PR B 6
C13C C 0.9074(9) 0.1001(17) 0.9127(6) 0.0363(19) Uani 0.665(8) 1 d PDU C 3
H13A H 0.8884 0.0433 0.9519 0.044 Uiso 0.665(8) 1 calc PR C 3
H13B H 0.9503 0.1628 0.9402 0.044 Uiso 0.665(8) 1 calc PR C 3
C14C C 0.9653(8) 0.0368(10) 0.8569(6) 0.051(2) Uani 0.665(8) 1 d PDU C 3
H14A H 0.9243 -0.0313 0.8345 0.062 Uiso 0.665(8) 1 calc PR C 3
H14B H 1.0281 0.0042 0.8861 0.062 Uiso 0.665(8) 1 calc PR C 3
C15C C 0.9935(7) 0.1115(9) 0.7913(6) 0.060(2) Uani 0.665(8) 1 d PDU C 3
H15A H 1.0388 0.1766 0.8128 0.072 Uiso 0.665(8) 1 calc PR C 3
H15B H 0.9316 0.1477 0.7631 0.072 Uiso 0.665(8) 1 calc PR C 3
C16C C 1.0480(7) 0.0365(10) 0.7333(6) 0.073(3) Uani 0.665(8) 1 d PDU C 3
H16F H 1.0646 0.0877 0.6911 0.110 Uiso 0.665(8) 1 calc PR C 3
H16G H 1.0031 -0.0276 0.7117 0.110 Uiso 0.665(8) 1 calc PR C 3
H16H H 1.1104 0.0025 0.7607 0.110 Uiso 0.665(8) 1 calc PR C 3
C13F C 0.905(2) 0.108(4) 0.9190(11) 0.041(3) Uani 0.335(8) 1 d PDU C 4
H13C H 0.8846 0.0736 0.9672 0.049 Uiso 0.335(8) 1 calc PR C 4
H13D H 0.9527 0.1737 0.9339 0.049 Uiso 0.335(8) 1 calc PR C 4
C14F C 0.9561(15) 0.0142(18) 0.8765(10) 0.046(3) Uani 0.335(8) 1 d PDU C 4
H14C H 0.9044 -0.0428 0.8530 0.055 Uiso 0.335(8) 1 calc PR C 4
H14D H 1.0042 -0.0299 0.9145 0.055 Uiso 0.335(8) 1 calc PR C 4
C15F C 1.0131(14) 0.062(2) 0.8132(8) 0.059(3) Uani 0.335(8) 1 d PDU C 4
H15C H 1.0408 0.1411 0.8301 0.071 Uiso 0.335(8) 1 calc PR C 4
H15D H 1.0716 0.0093 0.8093 0.071 Uiso 0.335(8) 1 calc PR C 4
C16F C 0.9574(13) 0.0757(19) 0.7349(8) 0.071(4) Uani 0.335(8) 1 d PDU C 4
H16I H 0.9028 0.1350 0.7365 0.085 Uiso 0.335(8) 1 calc PR C 4
H16J H 0.9254 -0.0010 0.7182 0.085 Uiso 0.335(8) 1 calc PR C 4
C17F C 1.0292(11) 0.1171(16) 0.6728(8) 0.052(4) Uani 0.335(8) 1 d PDU C 4
H17D H 0.9898 0.1208 0.6211 0.078 Uiso 0.335(8) 1 calc PR C 4
H17E H 1.0847 0.0601 0.6723 0.078 Uiso 0.335(8) 1 calc PR C 4
H17F H 1.0571 0.1958 0.6871 0.078 Uiso 0.335(8) 1 calc PR C 4
Cl2 Cl 0.1751(3) 0.4364(3) 0.4641(2) 0.0575(9) Uani 0.809(5) 1 d PDU D 1
O5 O 0.2392(4) 0.3346(4) 0.4739(3) 0.0657(17) Uani 0.809(5) 1 d PDU D 1
O6 O 0.1692(4) 0.4755(5) 0.3846(3) 0.0776(19) Uani 0.809(5) 1 d PDU D 1
O7 O 0.2149(5) 0.5274(6) 0.5172(4) 0.092(2) Uani 0.809(5) 1 d PDU D 1
O8 O 0.0744(5) 0.4061(8) 0.4798(4) 0.070(2) Uani 0.809(5) 1 d PDU D 1
Cl2' Cl 0.1569(11) 0.4163(14) 0.4823(8) 0.061(3) Uani 0.191(5) 1 d PDU D 2
O5' O 0.1885(14) 0.3509(16) 0.5509(9) 0.070(6) Uani 0.191(5) 1 d PDU D 2
O6' O 0.1895(16) 0.3561(18) 0.4166(9) 0.070(5) Uani 0.191(5) 1 d PDU D 2
O7' O 0.196(2) 0.5355(14) 0.4845(13) 0.059(5) Uani 0.191(5) 1 d PDU D 2
O8' O 0.0470(12) 0.422(3) 0.4704(16) 0.063(7) Uani 0.191(5) 1 d PDU D 2
C1A C 0.7641(3) 0.4979(4) 0.6225(2) 0.0283(10) Uani 1 1 d . . .
C2A C 0.8202(4) 0.3480(5) 0.5618(3) 0.0404(13) Uani 1 1 d . . .
H2AA H 0.8482 0.3009 0.5245 0.049 Uiso 1 1 calc R . .
C3A C 0.7879(3) 0.3076(5) 0.6285(2) 0.0319(11) Uani 1 1 d . . .
H3AA H 0.7893 0.2274 0.6456 0.038 Uiso 1 1 calc R . .
C4A C 0.7294(3) 0.6090(4) 0.6483(2) 0.0255(10) Uani 1 1 d . . .
H4AA H 0.7351 0.6815 0.6212 0.031 Uiso 1 1 calc R . .
C5A C 0.6422(3) 0.7087(4) 0.7420(2) 0.0285(10) Uani 1 1 d . . .
H5AA H 0.6540 0.7049 0.8001 0.034 Uiso 1 1 calc R . .
C6A C 0.5284(3) 0.7076(4) 0.7182(3) 0.0322(11) Uani 1 1 d . . .
C7A C 0.4861(4) 0.6792(4) 0.6427(3) 0.0383(12) Uani 1 1 d . . .
H7AA H 0.5290 0.6563 0.6057 0.046 Uiso 1 1 calc R . .
C8A C 0.3824(4) 0.6841(5) 0.6209(4) 0.0525(15) Uani 1 1 d . . .
H8AA H 0.3547 0.6636 0.5694 0.063 Uiso 1 1 calc R . .
C9A C 0.3197(4) 0.7180(5) 0.6727(4) 0.0666(19) Uani 1 1 d . . .
H9AA H 0.2486 0.7212 0.6574 0.080 Uiso 1 1 calc R . .
C10A C 0.3596(4) 0.7478(5) 0.7474(4) 0.0638(18) Uani 1 1 d . . .
H10A H 0.3160 0.7715 0.7837 0.077 Uiso 1 1 calc R . .
C11A C 0.4644(4) 0.7433(5) 0.7699(3) 0.0493(14) Uani 1 1 d . . .
H11A H 0.4916 0.7651 0.8213 0.059 Uiso 1 1 calc R . .
C12A C 0.6853(3) 0.8264(4) 0.7184(3) 0.0374(12) Uani 1 1 d . . .
H12A H 0.7586 0.8278 0.7346 0.056 Uiso 1 1 calc R . .
H12B H 0.6535 0.8918 0.7435 0.056 Uiso 1 1 calc R . .
H12C H 0.6716 0.8354 0.6618 0.056 Uiso 1 1 calc R . .
C13A C 0.8210(4) 0.5454(5) 0.4929(3) 0.0422(13) Uani 1 1 d . . .
H13E H 0.8855 0.5248 0.4736 0.051 Uiso 1 1 calc R . .
H13F H 0.8253 0.6290 0.5108 0.051 Uiso 1 1 calc R . .
C14A C 0.7327(4) 0.5316(5) 0.4269(3) 0.0420(13) Uani 1 1 d . A .
H14E H 0.7432 0.5871 0.3844 0.050 Uiso 1 1 calc R . .
H14F H 0.7337 0.4498 0.4060 0.050 Uiso 1 1 calc R . .
C15A C 0.6303(4) 0.5550(5) 0.4514(3) 0.0411(13) Uani 1 1 d . . .
H15E H 0.6294 0.6366 0.4725 0.049 Uiso 1 1 calc R A 7
H15F H 0.6196 0.4993 0.4937 0.049 Uiso 1 1 calc R A 7
C1B C 0.4847(3) 0.4317(5) 0.7505(2) 0.0282(9) Uani 1 1 d . . .
C2B C 0.4060(3) 0.3781(4) 0.6378(3) 0.0365(12) Uani 1 1 d . . .
H2BA H 0.3548 0.3586 0.5964 0.044 Uiso 1 1 calc R . .
C3B C 0.5071(3) 0.3750(4) 0.6352(2) 0.0312(11) Uani 1 1 d . . .
H3BA H 0.5388 0.3535 0.5913 0.037 Uiso 1 1 calc R . .
C4B C 0.5160(3) 0.4691(4) 0.8283(2) 0.0294(11) Uani 1 1 d . . .
H4BA H 0.4697 0.4839 0.8645 0.035 Uiso 1 1 calc R . .
C5B C 0.6557(3) 0.5149(4) 0.9262(2) 0.0276(10) Uani 1 1 d . . .
H5BA H 0.7170 0.5650 0.9227 0.033 Uiso 1 1 calc R . .
C6B C 0.6908(3) 0.4045(4) 0.9737(2) 0.0238(10) Uani 1 1 d . . .
C7B C 0.6383(3) 0.2981(4) 0.9674(2) 0.0310(11) Uani 1 1 d . . .
H7BA H 0.5780 0.2918 0.9317 0.037 Uiso 1 1 calc R . .
C8B C 0.6721(3) 0.2006(4) 1.0123(3) 0.0367(12) Uani 1 1 d . . .
H8BA H 0.6353 0.1281 1.0074 0.044 Uiso 1 1 calc R . .
C9B C 0.7602(3) 0.2097(4) 1.0644(2) 0.0334(11) Uani 1 1 d . . .
H9BA H 0.7851 0.1429 1.0945 0.040 Uiso 1 1 calc R . .
C10B C 0.8113(3) 0.3162(4) 1.0720(2) 0.0285(10) Uani 1 1 d . . .
H10B H 0.8705 0.3231 1.1088 0.034 Uiso 1 1 calc R . .
C11B C 0.7777(3) 0.4133(4) 1.0271(2) 0.0262(10) Uani 1 1 d . . .
H11B H 0.8140 0.4860 1.0329 0.031 Uiso 1 1 calc R . .
C12B C 0.5840(4) 0.5874(5) 0.9690(3) 0.0425(13) Uani 1 1 d . . .
H12D H 0.5622 0.6583 0.9386 0.064 Uiso 1 1 calc R . .
H12E H 0.6190 0.6114 1.0199 0.064 Uiso 1 1 calc R . .
H12F H 0.5248 0.5391 0.9763 0.064 Uiso 1 1 calc R . .
C13B C 0.2956(3) 0.4110(4) 0.7440(3) 0.0436(14) Uani 1 1 d . . .
H13G H 0.2412 0.4483 0.7076 0.052 Uiso 1 1 calc R . .
H13H H 0.3031 0.4569 0.7931 0.052 Uiso 1 1 calc R . .
C14B C 0.2664(4) 0.2829(5) 0.7601(3) 0.0475(14) Uani 1 1 d . B .
H14G H 0.2084 0.2841 0.7904 0.057 Uiso 1 1 calc R . .
H14H H 0.2432 0.2436 0.7098 0.057 Uiso 1 1 calc R . .
C15B C 0.3507(4) 0.2085(4) 0.8038(3) 0.0451(13) Uani 1 1 d . . .
H15G H 0.4106 0.2129 0.7757 0.054 Uiso 1 1 calc R B 5
H15H H 0.3698 0.2443 0.8558 0.054 Uiso 1 1 calc R B 5
C1C C 0.8021(3) 0.2660(4) 0.8441(2) 0.0247(10) Uani 1 1 d . C .
C2C C 0.7314(3) 0.0916(4) 0.8406(2) 0.0305(11) Uani 1 1 d . C .
H2CA H 0.7188 0.0099 0.8492 0.037 Uiso 1 1 calc R . .
C3C C 0.6689(3) 0.1692(4) 0.7962(2) 0.0302(11) Uani 1 1 d . . .
H3CA H 0.6049 0.1499 0.7680 0.036 Uiso 1 1 calc R . .
C4C C 0.8649(3) 0.3698(4) 0.8576(2) 0.0221(9) Uani 1 1 d . . .
H4CA H 0.9286 0.3692 0.8895 0.027 Uiso 1 1 calc R . .
C5C C 0.8875(3) 0.5738(4) 0.8275(2) 0.0252(10) Uani 1 1 d . . .
H5CA H 0.8389 0.6418 0.8256 0.030 Uiso 1 1 calc R . .
C6C C 0.9445(3) 0.5856(4) 0.7573(2) 0.0289(11) Uani 1 1 d . . .
C7C C 0.9570(3) 0.6970(4) 0.7265(3) 0.0369(12) Uani 1 1 d . . .
H7CA H 0.9304 0.7646 0.7496 0.044 Uiso 1 1 calc R . .
C8C C 1.0082(4) 0.7115(5) 0.6622(3) 0.0474(14) Uani 1 1 d . . .
H8CA H 1.0175 0.7886 0.6421 0.057 Uiso 1 1 calc R . .
C9C C 1.0453(3) 0.6133(5) 0.6279(3) 0.0463(14) Uani 1 1 d . . .
H9CA H 1.0781 0.6223 0.5828 0.056 Uiso 1 1 calc R . .
C10C C 1.0348(3) 0.5015(5) 0.6590(3) 0.0405(13) Uani 1 1 d . . .
H10C H 1.0619 0.4340 0.6362 0.049 Uiso 1 1 calc R . .
C11C C 0.9851(3) 0.4881(4) 0.7232(2) 0.0323(11) Uani 1 1 d . . .
H11C H 0.9785 0.4112 0.7444 0.039 Uiso 1 1 calc R . .
C12C C 0.9613(3) 0.5866(4) 0.9028(2) 0.0339(11) Uani 1 1 d . . .
H12G H 0.9240 0.5794 0.9476 0.051 Uiso 1 1 calc R . .
H12H H 0.9942 0.6645 0.9038 0.051 Uiso 1 1 calc R . .
H12I H 1.0128 0.5241 0.9051 0.051 Uiso 1 1 calc R . .
Fe1 Fe 0.69212(4) 0.44057(5) 0.75949(3) 0.02226(14) Uani 1 1 d . . .
N1A N 0.7533(3) 0.4024(3) 0.66606(19) 0.0268(9) Uani 1 1 d . . .
N2A N 0.8054(3) 0.4670(4) 0.55806(19) 0.0345(10) Uani 1 1 d . . .
N3A N 0.6891(2) 0.6016(3) 0.71279(19) 0.0250(8) Uani 1 1 d . . .
N1B N 0.5566(2) 0.4081(3) 0.70666(18) 0.0247(8) Uani 1 1 d . . .
N2B N 0.3908(2) 0.4140(3) 0.7105(2) 0.0323(9) Uani 1 1 d . . .
N3B N 0.6134(2) 0.4812(3) 0.84550(19) 0.0252(9) Uani 1 1 d . . .
N1C N 0.7134(2) 0.2784(3) 0.79885(19) 0.0233(8) Uani 1 1 d . . .
N2C N 0.8146(3) 0.1542(3) 0.86999(19) 0.0277(9) Uani 1 1 d D . .
N3C N 0.8270(2) 0.4636(3) 0.82247(17) 0.0215(8) Uani 1 1 d . . .
Cl1 Cl 0.81478(11) 0.81683(11) 0.00783(8) 0.0530(4) Uani 1 1 d . . .
O1 O 0.7737(3) 0.8093(3) -0.07229(19) 0.0564(10) Uani 1 1 d . . .
O2 O 0.8048(3) 0.7047(3) 0.0450(2) 0.0558(11) Uani 1 1 d . . .
O3 O 0.9223(3) 0.8452(4) 0.0129(3) 0.0865(16) Uani 1 1 d . . .
O4 O 0.7639(4) 0.9059(3) 0.0434(3) 0.0965(17) 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
C16A C17A 1.523(8) . ?
C16A C15A 1.544(6) . ?
C16A H16K 0.9900 . ?
C16A H16L 0.9900 . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C16B C15B 1.511(7) . ?
C16B C17B 1.539(13) . ?
C16B H16M 0.9900 . ?
C16B H16N 0.9900 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C13C N2C 1.485(8) . ?
C13C C14C 1.497(10) . ?
C13C H13A 0.9900 . ?
C13C H13B 0.9900 . ?
C14C C15C 1.502(11) . ?
C14C H14A 0.9900 . ?
C14C H14B 0.9900 . ?
C15C C16C 1.564(10) . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
C16C H16F 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C13F N2C 1.473(15) . ?
C13F C14F 1.502(18) . ?
C13F H13C 0.9900 . ?
C13F H13D 0.9900 . ?
C14F C15F 1.516(15) . ?
C14F H14C 0.9900 . ?
C14F H14D 0.9900 . ?
C15F C16F 1.467(16) . ?
C15F H15C 0.9900 . ?
C15F H15D 0.9900 . ?
C16F C17F 1.602(15) . ?
C16F H16I 0.9900 . ?
C16F H16J 0.9900 . ?
C17F H17D 0.9800 . ?
C17F H17E 0.9800 . ?
C17F H17F 0.9800 . ?
Cl2 O5 1.425(5) . ?
Cl2 O7 1.432(5) . ?
Cl2 O6 1.440(6) . ?
Cl2 O8 1.445(6) . ?
Cl2' O5' 1.417(12) . ?
Cl2' O7' 1.438(13) . ?
Cl2' O6' 1.441(12) . ?
Cl2' O8' 1.452(12) . ?
C1A N1A 1.334(5) . ?
C1A N2A 1.355(6) . ?
C1A C4A 1.425(6) . ?
C2A N2A 1.354(6) . ?
C2A C3A 1.365(6) . ?
C2A H2AA 0.9500 . ?
C3A N1A 1.363(6) . ?
C3A H3AA 0.9500 . ?
C4A N3A 1.306(5) . ?
C4A H4AA 0.9500 . ?
C5A N3A 1.478(5) . ?
C5A C6A 1.517(6) . ?
C5A C12A 1.522(6) . ?
C5A H5AA 1.0000 . ?
C6A C11A 1.378(7) . ?
C6A C7A 1.394(6) . ?
C7A C8A 1.385(6) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.359(8) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.376(9) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.400(8) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A N2A 1.472(6) . ?
C13A C14A 1.537(6) . ?
C13A H13E 0.9900 . ?
C13A H13F 0.9900 . ?
C14A C15A 1.505(7) . ?
C14A H14E 0.9900 . ?
C14A H14F 0.9900 . ?
C15A H15E 0.9900 . ?
C15A H15F 0.9900 . ?
C1B N1B 1.326(5) . ?
C1B N2B 1.364(4) . ?
C1B C4B 1.424(5) . ?
C2B C3B 1.354(6) . ?
C2B N2B 1.365(6) . ?
C2B H2BA 0.9500 . ?
C3B N1B 1.377(5) . ?
C3B H3BA 0.9500 . ?
C4B N3B 1.300(5) . ?
C4B H4BA 0.9500 . ?
C5B N3B 1.489(5) . ?
C5B C12B 1.522(6) . ?
C5B C6B 1.530(6) . ?
C5B H5BA 1.0000 . ?
C6B C7B 1.383(6) . ?
C6B C11B 1.388(5) . ?
C7B C8B 1.387(6) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.388(6) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.376(6) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.382(6) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B N2B 1.463(6) . ?
C13B C14B 1.529(7) . ?
C13B H13G 0.9900 . ?
C13B H13H 0.9900 . ?
C14B C15B 1.521(7) . ?
C14B H14G 0.9900 . ?
C14B H14H 0.9900 . ?
C15B H15G 0.9900 . ?
C15B H15H 0.9900 . ?
C1C N1C 1.337(5) . ?
C1C N2C 1.339(5) . ?
C1C C4C 1.438(6) . ?
C2C N2C 1.355(5) . ?
C2C C3C 1.372(6) . ?
C2C H2CA 0.9500 . ?
C3C N1C 1.362(5) . ?
C3C H3CA 0.9500 . ?
C4C N3C 1.289(5) . ?
C4C H4CA 0.9500 . ?
C5C N3C 1.475(5) . ?
C5C C6C 1.523(6) . ?
C5C C12C 1.535(5) . ?
C5C H5CA 1.0000 . ?
C6C C7C 1.382(6) . ?
C6C C11C 1.390(6) . ?
C7C C8C 1.392(7) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.378(7) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.384(7) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.377(6) . ?
C10C H10C 0.9500 . ?
C11C H11C 0.9500 . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 0.9800 . ?
Fe1 N1B 1.949(3) . ?
Fe1 N1A 1.956(4) . ?
Fe1 N1C 1.957(3) . ?
Fe1 N3A 1.984(4) . ?
Fe1 N3B 1.987(3) . ?
Fe1 N3C 1.993(3) . ?
Cl1 O4 1.399(5) . ?
Cl1 O1 1.428(3) . ?
Cl1 O2 1.432(4) . ?
Cl1 O3 1.458(4) . ?

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
C17A C16A C15A 110.7(4) . . ?
C17A C16A H16K 109.5 . . ?
C15A C16A H16K 109.5 . . ?
C17A C16A H16L 109.5 . . ?
C15A C16A H16L 109.5 . . ?
H16K C16A H16L 108.1 . . ?
C16A C17A H17G 109.5 . . ?
C16A C17A H17H 109.5 . . ?
H17G C17A H17H 109.5 . . ?
C16A C17A H17I 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C15B C16B C17B 109.5(6) . . ?
C15B C16B H16M 109.8 . . ?
C17B C16B H16M 109.8 . . ?
C15B C16B H16N 109.8 . . ?
C17B C16B H16N 109.8 . . ?
H16M C16B H16N 108.2 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
H17A C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
N2C C13C C14C 109.8(7) . . ?
N2C C13C H13A 109.7 . . ?
C14C C13C H13A 109.7 . . ?
N2C C13C H13B 109.7 . . ?
C14C C13C H13B 109.7 . . ?
H13A C13C H13B 108.2 . . ?
C13C C14C C15C 115.2(9) . . ?
C13C C14C H14A 108.5 . . ?
C15C C14C H14A 108.5 . . ?
C13C C14C H14B 108.5 . . ?
C15C C14C H14B 108.5 . . ?
H14A C14C H14B 107.5 . . ?
C14C C15C C16C 111.7(8) . . ?
C14C C15C H15A 109.3 . . ?
C16C C15C H15A 109.3 . . ?
C14C C15C H15B 109.3 . . ?
C16C C15C H15B 109.3 . . ?
H15A C15C H15B 107.9 . . ?
C15C C16C H16F 109.5 . . ?
C15C C16C H16G 109.5 . . ?
H16F C16C H16G 109.5 . . ?
C15C C16C H16H 109.5 . . ?
H16F C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
N2C C13F C14F 110.7(15) . . ?
N2C C13F H13C 109.5 . . ?
C14F C13F H13C 109.5 . . ?
N2C C13F H13D 109.5 . . ?
C14F C13F H13D 109.5 . . ?
H13C C13F H13D 108.1 . . ?
C13F C14F C15F 114.2(16) . . ?
C13F C14F H14C 108.7 . . ?
C15F C14F H14C 108.7 . . ?
C13F C14F H14D 108.7 . . ?
C15F C14F H14D 108.7 . . ?
H14C C14F H14D 107.6 . . ?
C16F C15F C14F 117.8(14) . . ?
C16F C15F H15C 107.8 . . ?
C14F C15F H15C 107.8 . . ?
C16F C15F H15D 107.8 . . ?
C14F C15F H15D 107.8 . . ?
H15C C15F H15D 107.2 . . ?
C15F C16F C17F 112.2(12) . . ?
C15F C16F H16I 109.2 . . ?
C17F C16F H16I 109.2 . . ?
C15F C16F H16J 109.2 . . ?
C17F C16F H16J 109.2 . . ?
H16I C16F H16J 107.9 . . ?
C16F C17F H17D 109.5 . . ?
C16F C17F H17E 109.5 . . ?
H17D C17F H17E 109.5 . . ?
C16F C17F H17F 109.5 . . ?
H17D C17F H17F 109.5 . . ?
H17E C17F H17F 109.5 . . ?
O5 Cl2 O7 109.5(4) . . ?
O5 Cl2 O6 108.5(4) . . ?
O7 Cl2 O6 111.5(5) . . ?
O5 Cl2 O8 110.1(5) . . ?
O7 Cl2 O8 108.7(4) . . ?
O6 Cl2 O8 108.5(4) . . ?
O5' Cl2' O7' 113.3(11) . . ?
O5' Cl2' O6' 109.5(11) . . ?
O7' Cl2' O6' 108.3(11) . . ?
O5' Cl2' O8' 109.0(11) . . ?
O7' Cl2' O8' 108.4(11) . . ?
O6' Cl2' O8' 108.2(11) . . ?
N1A C1A N2A 110.3(4) . . ?
N1A C1A C4A 117.7(4) . . ?
N2A C1A C4A 132.0(4) . . ?
N2A C2A C3A 108.1(4) . . ?
N2A C2A H2AA 126.0 . . ?
C3A C2A H2AA 126.0 . . ?
N1A C3A C2A 108.0(4) . . ?
N1A C3A H3AA 126.0 . . ?
C2A C3A H3AA 126.0 . . ?
N3A C4A C1A 113.6(4) . . ?
N3A C4A H4AA 123.2 . . ?
C1A C4A H4AA 123.2 . . ?
N3A C5A C6A 110.6(4) . . ?
N3A C5A C12A 115.2(4) . . ?
C6A C5A C12A 109.4(4) . . ?
N3A C5A H5AA 107.1 . . ?
C6A C5A H5AA 107.1 . . ?
C12A C5A H5AA 107.1 . . ?
C11A C6A C7A 118.2(4) . . ?
C11A C6A C5A 120.1(4) . . ?
C7A C6A C5A 121.6(4) . . ?
C8A C7A C6A 120.8(5) . . ?
C8A C7A H7AA 119.6 . . ?
C6A C7A H7AA 119.6 . . ?
C9A C8A C7A 120.6(5) . . ?
C9A C8A H8AA 119.7 . . ?
C7A C8A H8AA 119.7 . . ?
C8A C9A C10A 119.8(5) . . ?
C8A C9A H9AA 120.1 . . ?
C10A C9A H9AA 120.1 . . ?
C9A C10A C11A 120.1(6) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A H10A 119.9 . . ?
C6A C11A C10A 120.5(5) . . ?
C6A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C5A C12A H12A 109.5 . . ?
C5A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C5A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N2A C13A C14A 109.9(4) . . ?
N2A C13A H13E 109.7 . . ?
C14A C13A H13E 109.7 . . ?
N2A C13A H13F 109.7 . . ?
C14A C13A H13F 109.7 . . ?
H13E C13A H13F 108.2 . . ?
C15A C14A C13A 113.9(4) . . ?
C15A C14A H14E 108.8 . . ?
C13A C14A H14E 108.8 . . ?
C15A C14A H14F 108.8 . . ?
C13A C14A H14F 108.8 . . ?
H14E C14A H14F 107.7 . . ?
C14A C15A C16A 113.9(4) . . ?
C14A C15A H15E 108.8 . . ?
C16A C15A H15E 108.8 . . ?
C14A C15A H15F 108.8 . . ?
C16A C15A H15F 108.8 . . ?
H15E C15A H15F 107.7 . . ?
N1B C1B N2B 111.2(3) . . ?
N1B C1B C4B 117.5(3) . . ?
N2B C1B C4B 131.4(4) . . ?
C3B C2B N2B 108.0(4) . . ?
C3B C2B H2BA 126.0 . . ?
N2B C2B H2BA 126.0 . . ?
C2B C3B N1B 108.8(4) . . ?
C2B C3B H3BA 125.6 . . ?
N1B C3B H3BA 125.6 . . ?
N3B C4B C1B 114.0(4) . . ?
N3B C4B H4BA 123.0 . . ?
C1B C4B H4BA 123.0 . . ?
N3B C5B C12B 114.4(3) . . ?
N3B C5B C6B 110.5(3) . . ?
C12B C5B C6B 109.8(4) . . ?
N3B C5B H5BA 107.3 . . ?
C12B C5B H5BA 107.3 . . ?
C6B C5B H5BA 107.3 . . ?
C7B C6B C11B 118.9(4) . . ?
C7B C6B C5B 123.1(4) . . ?
C11B C6B C5B 118.0(4) . . ?
C6B C7B C8B 121.2(4) . . ?
C6B C7B H7BA 119.4 . . ?
C8B C7B H7BA 119.4 . . ?
C7B C8B C9B 119.4(4) . . ?
C7B C8B H8BA 120.3 . . ?
C9B C8B H8BA 120.3 . . ?
C10B C9B C8B 119.5(4) . . ?
C10B C9B H9BA 120.3 . . ?
C8B C9B H9BA 120.3 . . ?
C9B C10B C11B 121.0(4) . . ?
C9B C10B H10B 119.5 . . ?
C11B C10B H10B 119.5 . . ?
C10B C11B C6B 120.0(4) . . ?
C10B C11B H11B 120.0 . . ?
C6B C11B H11B 120.0 . . ?
C5B C12B H12D 109.5 . . ?
C5B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C5B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N2B C13B C14B 110.4(4) . . ?
N2B C13B H13G 109.6 . . ?
C14B C13B H13G 109.6 . . ?
N2B C13B H13H 109.6 . . ?
C14B C13B H13H 109.6 . . ?
H13G C13B H13H 108.1 . . ?
C15B C14B C13B 114.9(4) . . ?
C15B C14B H14G 108.5 . . ?
C13B C14B H14G 108.5 . . ?
C15B C14B H14H 108.5 . . ?
C13B C14B H14H 108.5 . . ?
H14G C14B H14H 107.5 . . ?
C16B C15B C14B 115.3(5) . . ?
C16B C15B H15G 108.4 . . ?
C14B C15B H15G 108.4 . . ?
C16B C15B H15H 108.4 . . ?
C14B C15B H15H 108.4 . . ?
H15G C15B H15H 107.5 . . ?
N1C C1C N2C 110.8(4) . . ?
N1C C1C C4C 117.5(4) . . ?
N2C C1C C4C 131.7(4) . . ?
N2C C2C C3C 106.6(4) . . ?
N2C C2C H2CA 126.7 . . ?
C3C C2C H2CA 126.7 . . ?
N1C C3C C2C 109.0(4) . . ?
N1C C3C H3CA 125.5 . . ?
C2C C3C H3CA 125.5 . . ?
N3C C4C C1C 113.9(3) . . ?
N3C C4C H4CA 123.0 . . ?
C1C C4C H4CA 123.0 . . ?
N3C C5C C6C 110.6(3) . . ?
N3C C5C C12C 114.4(3) . . ?
C6C C5C C12C 110.1(3) . . ?
N3C C5C H5CA 107.2 . . ?
C6C C5C H5CA 107.2 . . ?
C12C C5C H5CA 107.2 . . ?
C7C C6C C11C 118.6(4) . . ?
C7C C6C C5C 119.1(4) . . ?
C11C C6C C5C 122.3(4) . . ?
C6C C7C C8C 120.8(5) . . ?
C6C C7C H7CA 119.6 . . ?
C8C C7C H7CA 119.6 . . ?
C9C C8C C7C 119.6(5) . . ?
C9C C8C H8CA 120.2 . . ?
C7C C8C H8CA 120.2 . . ?
C8C C9C C10C 120.0(5) . . ?
C8C C9C H9CA 120.0 . . ?
C10C C9C H9CA 120.0 . . ?
C11C C10C C9C 120.0(5) . . ?
C11C C10C H10C 120.0 . . ?
C9C C10C H10C 120.0 . . ?
C10C C11C C6C 120.9(5) . . ?
C10C C11C H11C 119.5 . . ?
C6C C11C H11C 119.5 . . ?
C5C C12C H12G 109.5 . . ?
C5C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C5C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
N1B Fe1 N1A 91.68(14) . . ?
N1B Fe1 N1C 94.11(14) . . ?
N1A Fe1 N1C 91.57(15) . . ?
N1B Fe1 N3A 90.68(13) . . ?
N1A Fe1 N3A 81.38(15) . . ?
N1C Fe1 N3A 171.60(15) . . ?
N1B Fe1 N3B 81.34(14) . . ?
N1A Fe1 N3B 172.69(13) . . ?
N1C Fe1 N3B 91.09(14) . . ?
N3A Fe1 N3B 96.46(14) . . ?
N1B Fe1 N3C 174.13(14) . . ?
N1A Fe1 N3C 92.28(13) . . ?
N1C Fe1 N3C 81.46(14) . . ?
N3A Fe1 N3C 94.20(14) . . ?
N3B Fe1 N3C 94.84(13) . . ?
C1A N1A C3A 106.9(4) . . ?
C1A N1A Fe1 112.4(3) . . ?
C3A N1A Fe1 140.7(3) . . ?
C2A N2A C1A 106.7(4) . . ?
C2A N2A C13A 126.6(4) . . ?
C1A N2A C13A 126.4(4) . . ?
C4A N3A C5A 118.8(4) . . ?
C4A N3A Fe1 114.8(3) . . ?
C5A N3A Fe1 126.3(3) . . ?
C1B N1B C3B 106.0(3) . . ?
C1B N1B Fe1 112.7(2) . . ?
C3B N1B Fe1 141.1(3) . . ?
C1B N2B C2B 106.0(4) . . ?
C1B N2B C13B 125.9(4) . . ?
C2B N2B C13B 127.1(4) . . ?
C4B N3B C5B 119.0(4) . . ?
C4B N3B Fe1 114.4(3) . . ?
C5B N3B Fe1 126.4(3) . . ?
C1C N1C C3C 105.8(4) . . ?
C1C N1C Fe1 112.2(3) . . ?
C3C N1C Fe1 141.9(3) . . ?
C1C N2C C2C 107.7(3) . . ?
C1C N2C C13F 125.6(18) . . ?
C2C N2C C13F 126.7(18) . . ?
C1C N2C C13C 127.7(9) . . ?
C2C N2C C13C 124.1(9) . . ?
C13F N2C C13C 5.7(13) . . ?
C4C N3C C5C 118.9(3) . . ?
C4C N3C Fe1 114.9(3) . . ?
C5C N3C Fe1 126.0(3) . . ?
O4 Cl1 O1 109.1(3) . . ?
O4 Cl1 O2 110.7(3) . . ?
O1 Cl1 O2 109.9(2) . . ?
O4 Cl1 O3 110.2(3) . . ?
O1 Cl1 O3 108.6(3) . . ?
O2 Cl1 O3 108.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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 1426227'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49.54 H66.08 Fe N9, 2(Cl O4), 0.758(C2 H3 N)'
_chemical_formula_sum            'C51.10 H68.43 Cl2 Fe N9.78 O8'
_chemical_formula_weight         1074.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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                   20.9379(11)
_cell_length_b                   11.3072(5)
_cell_length_c                   23.3512(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.493(2)
_cell_angle_gamma                90.00
_cell_volume                     5452.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.35

_exptl_crystal_description       column
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2270
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8184
_exptl_absorpt_correction_T_max  0.8734
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35127
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.43
_reflns_number_total             9911
_reflns_number_gt                6090
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1572P)²+4.2676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9911
_refine_ls_number_parameters     866
_refine_ls_number_restraints     1137
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.3246
_refine_ls_wR_factor_gt          0.2713
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_restrained_S_all      1.276
_refine_ls_shift/su_max          0.015
_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
C13A C 0.4498(4) 0.1747(10) 0.2080(4) 0.0966(19) Uani 0.409(4) 1 d PDU A 9
H13A H 0.4249 0.1013 0.2114 0.116 Uiso 0.409(4) 1 calc PR A 9
H13L H 0.4902 0.1702 0.2367 0.116 Uiso 0.409(4) 1 calc PR A 9
C14A C 0.4668(15) 0.181(3) 0.1487(7) 0.105(3) Uani 0.409(4) 1 d PDU A 9
H14A H 0.4727 0.0994 0.1352 0.126 Uiso 0.409(4) 1 calc PR A 9
H14B H 0.5089 0.2222 0.1512 0.126 Uiso 0.409(4) 1 calc PR A 9
C15A C 0.4180(11) 0.243(3) 0.1038(7) 0.111(3) Uani 0.409(4) 1 d PDU A 9
H15A H 0.4013 0.3132 0.1218 0.133 Uiso 0.409(4) 1 calc PR A 9
H15B H 0.3810 0.1890 0.0914 0.133 Uiso 0.409(4) 1 calc PR A 9
C16A C 0.4457(15) 0.282(3) 0.0503(10) 0.134(6) Uani 0.409(4) 1 d PDU A 9
H16A H 0.4140 0.3315 0.0257 0.200 Uiso 0.409(4) 1 calc PR A 9
H16B H 0.4554 0.2121 0.0284 0.200 Uiso 0.409(4) 1 calc PR A 9
H16C H 0.4856 0.3272 0.0625 0.200 Uiso 0.409(4) 1 calc PR A 9
C13D C 0.4498(4) 0.1747(10) 0.2080(4) 0.0966(19) Uani 0.225(15) 1 d PDU A 10
H13B H 0.4267 0.1004 0.2140 0.116 Uiso 0.225(15) 1 calc PR A 10
H13C H 0.4921 0.1737 0.2342 0.116 Uiso 0.225(15) 1 calc PR A 10
C14D C 0.4607(16) 0.182(4) 0.1452(8) 0.104(3) Uani 0.225(15) 1 d PDU A 10
H14C H 0.4811 0.2588 0.1391 0.125 Uiso 0.225(15) 1 calc PR A 10
H14D H 0.4913 0.1187 0.1382 0.125 Uiso 0.225(15) 1 calc PR A 10
C15D C 0.3990(18) 0.169(5) 0.1015(8) 0.108(4) Uani 0.225(15) 1 d PDU A 10
H15C H 0.3664 0.2264 0.1110 0.130 Uiso 0.225(15) 1 calc PR A 10
H15D H 0.3813 0.0887 0.1042 0.130 Uiso 0.225(15) 1 calc PR A 10
C16D C 0.411(2) 0.192(4) 0.0389(9) 0.115(4) Uani 0.225(15) 1 d PDU A 10
H16D H 0.4556 0.1675 0.0354 0.138 Uiso 0.225(15) 1 calc PR A 10
H16E H 0.3805 0.1435 0.0114 0.138 Uiso 0.225(15) 1 calc PR A 10
C17D C 0.401(3) 0.323(4) 0.023(2) 0.130(9) Uani 0.225(15) 1 d PDU A 10
H17A H 0.4128 0.3372 -0.0154 0.195 Uiso 0.225(15) 1 calc PR A 10
H17B H 0.4294 0.3714 0.0519 0.195 Uiso 0.225(15) 1 calc PR A 10
H17C H 0.3561 0.3452 0.0228 0.195 Uiso 0.225(15) 1 calc PR A 10
C13G C 0.4498(4) 0.1747(10) 0.2080(4) 0.0966(19) Uani 0.366(15) 1 d PDU A 11
H13M H 0.4233 0.1018 0.2061 0.116 Uiso 0.366(15) 1 calc PR A 11
H13N H 0.4881 0.1641 0.2386 0.116 Uiso 0.366(15) 1 calc PR A 11
C14G C 0.4716(11) 0.196(3) 0.1494(7) 0.105(3) Uani 0.366(15) 1 d PDU A 11
H14M H 0.5104 0.1476 0.1470 0.126 Uiso 0.366(15) 1 calc PR A 11
H14N H 0.4834 0.2803 0.1463 0.126 Uiso 0.366(15) 1 calc PR A 11
C15G C 0.4176(12) 0.164(4) 0.0992(6) 0.109(3) Uani 0.366(15) 1 d PDU A 11
H15M H 0.3814 0.2204 0.0980 0.131 Uiso 0.366(15) 1 calc PR A 11
H15N H 0.4010 0.0837 0.1058 0.131 Uiso 0.366(15) 1 calc PR A 11
C16G C 0.4419(17) 0.166(3) 0.0407(8) 0.122(5) Uani 0.366(15) 1 d PDU A 11
H16P H 0.4802 0.2183 0.0436 0.147 Uiso 0.366(15) 1 calc PR A 11
H16Q H 0.4077 0.1985 0.0105 0.147 Uiso 0.366(15) 1 calc PR A 11
C17G C 0.460(2) 0.041(3) 0.0225(16) 0.165(10) Uani 0.366(15) 1 d PDU A 11
H17J H 0.4744 0.0450 -0.0154 0.247 Uiso 0.366(15) 1 calc PR A 11
H17K H 0.4226 -0.0112 0.0201 0.247 Uiso 0.366(15) 1 calc PR A 11
H17L H 0.4956 0.0100 0.0514 0.247 Uiso 0.366(15) 1 calc PR A 11
C13F C 0.2704(4) 0.7366(8) 0.4010(4) 0.087(2) Uani 0.709(12) 1 d PDU B 7
H13D H 0.2643 0.6732 0.4288 0.104 Uiso 0.709(12) 1 calc PR B 7
H13E H 0.2371 0.7978 0.4033 0.104 Uiso 0.709(12) 1 calc PR B 7
C14F C 0.3349(6) 0.7898(13) 0.4190(6) 0.096(3) Uani 0.709(12) 1 d PDU B 7
H14E H 0.3463 0.8390 0.3871 0.115 Uiso 0.709(12) 1 calc PR B 7
H14F H 0.3679 0.7267 0.4276 0.115 Uiso 0.709(12) 1 calc PR B 7
C15F C 0.3343(7) 0.8673(14) 0.4737(6) 0.107(4) Uani 0.709(12) 1 d PDU B 7
H15E H 0.3039 0.9341 0.4644 0.128 Uiso 0.709(12) 1 calc PR B 7
H15F H 0.3200 0.8196 0.5048 0.128 Uiso 0.709(12) 1 calc PR B 7
C16F C 0.4019(7) 0.9133(15) 0.4937(7) 0.116(4) Uani 0.709(12) 1 d PDU B 7
H16F H 0.4313 0.8468 0.5073 0.139 Uiso 0.709(12) 1 calc PR B 7
H16G H 0.4181 0.9526 0.4610 0.139 Uiso 0.709(12) 1 calc PR B 7
C17F C 0.4008(9) 0.9994(16) 0.5420(7) 0.145(7) Uani 0.709(12) 1 d PDU B 7
H17D H 0.4442 1.0327 0.5538 0.217 Uiso 0.709(12) 1 calc PR B 7
H17E H 0.3873 0.9588 0.5751 0.217 Uiso 0.709(12) 1 calc PR B 7
H17F H 0.3702 1.0631 0.5288 0.217 Uiso 0.709(12) 1 calc PR B 7
C13C C 0.2704(4) 0.7366(8) 0.4010(4) 0.087(2) Uani 0.291(12) 1 d PDU B 8
H13F H 0.2484 0.6878 0.4270 0.104 Uiso 0.291(12) 1 calc PR B 8
H13G H 0.2530 0.8181 0.4005 0.104 Uiso 0.291(12) 1 calc PR B 8
C14C C 0.3454(10) 0.737(3) 0.4228(10) 0.094(4) Uani 0.291(12) 1 d PDU B 8
H14G H 0.3617 0.6551 0.4279 0.113 Uiso 0.291(12) 1 calc PR B 8
H14H H 0.3678 0.7769 0.3939 0.113 Uiso 0.291(12) 1 calc PR B 8
C15C C 0.3588(15) 0.802(3) 0.4800(12) 0.108(4) Uani 0.291(12) 1 d PDU B 8
H15G H 0.3761 0.8821 0.4738 0.130 Uiso 0.291(12) 1 calc PR B 8
H15H H 0.3179 0.8122 0.4956 0.130 Uiso 0.291(12) 1 calc PR B 8
C16C C 0.407(2) 0.735(4) 0.5230(13) 0.151(10) Uani 0.291(12) 1 d PDU B 8
H16H H 0.4116 0.7735 0.5610 0.227 Uiso 0.291(12) 1 calc PR B 8
H16I H 0.4491 0.7341 0.5097 0.227 Uiso 0.291(12) 1 calc PR B 8
H16J H 0.3918 0.6537 0.5261 0.227 Uiso 0.291(12) 1 calc PR B 8
C13B C 0.0778(3) 0.5126(5) 0.0511(3) 0.0506(15) Uani 0.758(11) 1 d PDU C 5
H13H H 0.0430 0.4763 0.0692 0.061 Uiso 0.758(11) 1 calc PR C 5
H13I H 0.0757 0.4783 0.0118 0.061 Uiso 0.758(11) 1 calc PR C 5
C14B C 0.0673(6) 0.6447(7) 0.0462(4) 0.054(2) Uani 0.758(11) 1 d PDU C 5
H14I H 0.0237 0.6596 0.0237 0.065 Uiso 0.758(11) 1 calc PR C 5
H14J H 0.0993 0.6785 0.0239 0.065 Uiso 0.758(11) 1 calc PR C 5
C15B C 0.0730(6) 0.7088(7) 0.1036(4) 0.054(2) Uani 0.758(11) 1 d PDU C 5
H15I H 0.1172 0.6967 0.1255 0.065 Uiso 0.758(11) 1 calc PR C 5
H15J H 0.0420 0.6736 0.1265 0.065 Uiso 0.758(11) 1 calc PR C 5
C16B C 0.0598(6) 0.8424(8) 0.0972(5) 0.071(3) Uani 0.758(11) 1 d PDU C 5
H16K H 0.0639 0.8785 0.1358 0.107 Uiso 0.758(11) 1 calc PR C 5
H16L H 0.0158 0.8553 0.0762 0.107 Uiso 0.758(11) 1 calc PR C 5
H16M H 0.0911 0.8785 0.0757 0.107 Uiso 0.758(11) 1 calc PR C 5
N4 N 0.2982(6) 0.9843(11) 0.0101(5) 0.109(4) Uiso 0.758(11) 1 d PU C 5
C18 C 0.2643(7) 0.9410(14) 0.0358(6) 0.101(4) Uiso 0.758(11) 1 d PU C 5
C19 C 0.2328(8) 0.8521(15) 0.0663(7) 0.121(5) Uiso 0.758(11) 1 d PU C 5
H19A H 0.1970 0.8884 0.0822 0.182 Uiso 0.758(11) 1 calc PR C 5
H19B H 0.2641 0.8189 0.0980 0.182 Uiso 0.758(11) 1 calc PR C 5
H19C H 0.2159 0.7889 0.0392 0.182 Uiso 0.758(11) 1 calc PR C 5
C13E C 0.0778(3) 0.5126(5) 0.0511(3) 0.0506(15) Uani 0.242(11) 1 d PDU C 6
H13J H 0.0427 0.4915 0.0729 0.061 Uiso 0.242(11) 1 calc PR C 6
H13K H 0.0720 0.4656 0.0148 0.061 Uiso 0.242(11) 1 calc PR C 6
C14E C 0.0745(17) 0.6445(15) 0.0366(11) 0.053(3) Uani 0.242(11) 1 d PDU C 6
H14K H 0.0381 0.6594 0.0045 0.063 Uiso 0.242(11) 1 calc PR C 6
H14L H 0.1151 0.6692 0.0235 0.063 Uiso 0.242(11) 1 calc PR C 6
C15E C 0.0648(17) 0.7180(15) 0.0902(15) 0.054(3) Uani 0.242(11) 1 d PDU C 6
H15K H 0.0188 0.7140 0.0952 0.065 Uiso 0.242(11) 1 calc PR C 6
H15L H 0.0914 0.6841 0.1253 0.065 Uiso 0.242(11) 1 calc PR C 6
C16E C 0.0840(13) 0.8474(17) 0.0835(16) 0.056(4) Uani 0.242(11) 1 d PDU C 6
H16N H 0.0575 0.8806 0.0482 0.067 Uiso 0.242(11) 1 calc PR C 6
H16O H 0.0744 0.8932 0.1173 0.067 Uiso 0.242(11) 1 calc PR C 6
C17E C 0.1548(12) 0.862(2) 0.0794(12) 0.055(7) Uani 0.242(11) 1 d PDU C 6
H17G H 0.1642 0.9455 0.0740 0.083 Uiso 0.242(11) 1 calc PR C 6
H17H H 0.1647 0.8161 0.0463 0.083 Uiso 0.242(11) 1 calc PR C 6
H17I H 0.1813 0.8329 0.1152 0.083 Uiso 0.242(11) 1 calc PR C 6
Cl1 Cl 0.38132(15) 0.8203(3) 0.19763(18) 0.0804(10) Uani 0.843(6) 1 d PDU D 3
O1 O 0.3616(4) 0.7212(6) 0.1614(4) 0.105(3) Uani 0.843(6) 1 d PDU D 3
O2 O 0.3279(3) 0.8974(6) 0.1983(4) 0.093(2) Uani 0.843(6) 1 d PDU D 3
O3 O 0.4044(4) 0.7818(7) 0.2554(3) 0.111(3) Uani 0.843(6) 1 d PDU D 3
O4 O 0.4316(3) 0.8849(7) 0.1765(4) 0.118(3) Uani 0.843(6) 1 d PDU D 3
Cl1' Cl 0.3696(9) 0.8418(16) 0.1719(10) 0.094(3) Uani 0.157(6) 1 d PDU D 4
O1' O 0.3996(16) 0.731(2) 0.1902(17) 0.101(6) Uani 0.157(6) 1 d PDU D 4
O2' O 0.3022(9) 0.825(3) 0.1552(16) 0.101(6) Uani 0.157(6) 1 d PDU D 4
O3' O 0.3820(16) 0.924(3) 0.2187(13) 0.103(6) Uani 0.157(6) 1 d PDU D 4
O4' O 0.3974(16) 0.884(3) 0.1241(14) 0.112(8) Uani 0.157(6) 1 d PDU D 4
Cl2 Cl 0.1059(4) 0.0391(9) 0.3803(3) 0.0460(17) Uani 0.564(18) 1 d PDU E 1
O5 O 0.0467(5) -0.0246(13) 0.3681(7) 0.068(4) Uani 0.564(18) 1 d PDU E 1
O6 O 0.0940(9) 0.1573(11) 0.3968(8) 0.087(4) Uani 0.564(18) 1 d PDU E 1
O7 O 0.1497(6) -0.0207(10) 0.4239(6) 0.079(3) Uani 0.564(18) 1 d PDU E 1
O8 O 0.1341(8) 0.0456(14) 0.3293(5) 0.098(4) Uani 0.564(18) 1 d PDU E 1
Cl2' Cl 0.1042(6) 0.0382(11) 0.3793(5) 0.054(2) Uani 0.436(18) 1 d PDU E 2
O5' O 0.0554(8) -0.0457(17) 0.3870(8) 0.067(4) Uani 0.436(18) 1 d PDU E 2
O6' O 0.0984(10) 0.1371(13) 0.4164(7) 0.062(4) Uani 0.436(18) 1 d PDU E 2
O7' O 0.1657(6) -0.0144(14) 0.3945(10) 0.084(4) Uani 0.436(18) 1 d PDU E 2
O8' O 0.0961(11) 0.0750(14) 0.3202(5) 0.092(4) Uani 0.436(18) 1 d PDU E 2
C1A C 0.3474(3) 0.2790(6) 0.2256(3) 0.0491(16) Uani 1 1 d . A .
C2A C 0.4344(4) 0.3874(8) 0.2333(4) 0.069(2) Uani 1 1 d . A .
H2AA H 0.4777 0.4131 0.2338 0.083 Uiso 1 1 calc R . .
C3A C 0.3837(3) 0.4557(6) 0.2435(3) 0.0607(19) Uani 1 1 d . . .
H3AA H 0.3858 0.5375 0.2530 0.073 Uiso 1 1 calc R . .
C4A C 0.2981(3) 0.1888(6) 0.2159(3) 0.0466(15) Uani 1 1 d . . .
H4AA H 0.3064 0.1092 0.2065 0.056 Uiso 1 1 calc R . .
C5A C 0.1848(3) 0.1480(5) 0.2071(3) 0.0409(14) Uani 1 1 d . . .
H5AA H 0.1521 0.1753 0.2310 0.049 Uiso 1 1 calc R . .
C6A C 0.1540(3) 0.1655(5) 0.1437(2) 0.0451(15) Uani 1 1 d . . .
C7A C 0.1905(3) 0.1863(7) 0.1008(3) 0.0588(19) Uani 1 1 d . . .
H7AA H 0.2363 0.1927 0.1106 0.071 Uiso 1 1 calc R . .
C8A C 0.1616(4) 0.1976(8) 0.0440(3) 0.074(2) Uani 1 1 d . . .
H8AA H 0.1875 0.2102 0.0148 0.089 Uiso 1 1 calc R . .
C9A C 0.0954(4) 0.1910(6) 0.0288(3) 0.063(2) Uani 1 1 d . . .
H9AA H 0.0758 0.2016 -0.0105 0.075 Uiso 1 1 calc R . .
C10A C 0.0583(4) 0.1694(6) 0.0700(3) 0.0573(18) Uani 1 1 d . . .
H10A H 0.0126 0.1628 0.0595 0.069 Uiso 1 1 calc R . .
C11A C 0.0872(3) 0.1569(5) 0.1277(3) 0.0461(15) Uani 1 1 d . . .
H11A H 0.0611 0.1422 0.1566 0.055 Uiso 1 1 calc R . .
C12A C 0.1968(3) 0.0192(6) 0.2211(3) 0.0534(17) Uani 1 1 d . . .
H12A H 0.2162 0.0108 0.2620 0.080 Uiso 1 1 calc R . .
H12B H 0.2264 -0.0131 0.1966 0.080 Uiso 1 1 calc R . .
H12C H 0.1557 -0.0239 0.2137 0.080 Uiso 1 1 calc R . .
C1B C 0.1532(3) 0.4540(5) 0.1423(3) 0.0441(15) Uani 1 1 d . C .
C2B C 0.1999(4) 0.4972(7) 0.0689(3) 0.0608(19) Uani 1 1 d . C .
H2BA H 0.2070 0.5178 0.0310 0.073 Uiso 1 1 calc R . .
C3B C 0.2470(4) 0.4735(7) 0.1156(3) 0.0586(19) Uani 1 1 d . . .
H3BA H 0.2924 0.4766 0.1161 0.070 Uiso 1 1 calc R . .
C4B C 0.1105(3) 0.4288(5) 0.1838(3) 0.0406(14) Uani 1 1 d . . .
H4BA H 0.0646 0.4332 0.1747 0.049 Uiso 1 1 calc R . .
C5B C 0.1032(3) 0.3759(5) 0.2821(2) 0.0403(14) Uani 1 1 d . . .
H5BA H 0.1256 0.3105 0.3064 0.048 Uiso 1 1 calc R . .
C6B C 0.1041(3) 0.4832(5) 0.3208(2) 0.0389(14) Uani 1 1 d . . .
C7B C 0.0981(3) 0.5993(5) 0.2994(3) 0.0491(16) Uani 1 1 d . . .
H7BA H 0.0933 0.6127 0.2588 0.059 Uiso 1 1 calc R . .
C8B C 0.0991(3) 0.6942(6) 0.3367(3) 0.0545(17) Uani 1 1 d . . .
H8BA H 0.0965 0.7725 0.3217 0.065 Uiso 1 1 calc R . .
C9B C 0.1039(4) 0.6759(7) 0.3948(3) 0.0619(19) Uani 1 1 d . . .
H9BA H 0.1044 0.7418 0.4201 0.074 Uiso 1 1 calc R . .
C10B C 0.1080(4) 0.5637(6) 0.4176(3) 0.0556(18) Uani 1 1 d . . .
H10B H 0.1105 0.5520 0.4582 0.067 Uiso 1 1 calc R . .
C11B C 0.1085(3) 0.4675(6) 0.3807(3) 0.0485(16) Uani 1 1 d . . .
H11B H 0.1120 0.3898 0.3964 0.058 Uiso 1 1 calc R . .
C12B C 0.0336(3) 0.3358(6) 0.2611(3) 0.0531(17) Uani 1 1 d . . .
H12D H 0.0337 0.2656 0.2366 0.080 Uiso 1 1 calc R . .
H12E H 0.0095 0.3995 0.2387 0.080 Uiso 1 1 calc R . .
H12F H 0.0129 0.3167 0.2947 0.080 Uiso 1 1 calc R . .
C1C C 0.2561(3) 0.5703(5) 0.3259(3) 0.0466(15) Uani 1 1 d . B .
C2C C 0.2521(4) 0.7479(7) 0.2910(4) 0.082(3) Uani 1 1 d . B .
H2CA H 0.2530 0.8316 0.2878 0.098 Uiso 1 1 calc R . .
C3C C 0.2430(4) 0.6718(6) 0.2458(3) 0.063(2) Uani 1 1 d . . .
H3CA H 0.2362 0.6922 0.2058 0.075 Uiso 1 1 calc R . .
C4C C 0.2623(3) 0.4633(5) 0.3595(3) 0.0434(15) Uani 1 1 d . . .
H4CA H 0.2706 0.4625 0.4008 0.052 Uiso 1 1 calc R . .
C5C C 0.2660(3) 0.2536(5) 0.3580(3) 0.0443(15) Uani 1 1 d . . .
H5CA H 0.2359 0.1964 0.3346 0.053 Uiso 1 1 calc R . .
C6C C 0.3351(3) 0.2085(6) 0.3569(3) 0.0477(16) Uani 1 1 d . . .
C7C C 0.3875(3) 0.2825(7) 0.3703(3) 0.0577(18) Uani 1 1 d . . .
H7CA H 0.3813 0.3629 0.3797 0.069 Uiso 1 1 calc R . .
C8C C 0.4498(4) 0.2391(9) 0.3700(4) 0.081(3) Uani 1 1 d . . .
H8CA H 0.4858 0.2908 0.3787 0.097 Uiso 1 1 calc R . .
C9C C 0.4595(5) 0.1245(10) 0.3576(4) 0.084(3) Uani 1 1 d . . .
H9CA H 0.5023 0.0962 0.3578 0.101 Uiso 1 1 calc R . .
C10C C 0.4079(5) 0.0484(9) 0.3448(4) 0.089(3) Uani 1 1 d . . .
H10C H 0.4147 -0.0324 0.3364 0.107 Uiso 1 1 calc R . .
C11C C 0.3455(4) 0.0916(7) 0.3442(3) 0.065(2) Uani 1 1 d . . .
H11C H 0.3096 0.0398 0.3349 0.078 Uiso 1 1 calc R . .
C12C C 0.2515(3) 0.2492(6) 0.4194(3) 0.0549(17) Uani 1 1 d . . .
H12G H 0.2072 0.2770 0.4197 0.082 Uiso 1 1 calc R . .
H12H H 0.2820 0.3001 0.4445 0.082 Uiso 1 1 calc R . .
H12I H 0.2558 0.1677 0.4338 0.082 Uiso 1 1 calc R . .
Fe1 Fe 0.23741(4) 0.39635(8) 0.24281(4) 0.0400(3) Uani 1 1 d . . .
N1A N 0.3291(2) 0.3866(4) 0.2378(2) 0.0464(13) Uani 1 1 d . . .
N2A N 0.4115(3) 0.2764(5) 0.2223(3) 0.0607(16) Uani 1 1 d D . .
N3A N 0.2414(2) 0.2275(4) 0.22138(19) 0.0393(12) Uani 1 1 d . . .
N1B N 0.2169(2) 0.4444(4) 0.1617(2) 0.0421(12) Uani 1 1 d . . .
N2B N 0.1410(3) 0.4861(5) 0.0862(2) 0.0469(13) Uani 1 1 d D . .
N3B N 0.1414(2) 0.3997(4) 0.23453(19) 0.0374(11) Uani 1 1 d . . .
N1C N 0.2455(2) 0.5602(5) 0.2683(2) 0.0460(12) Uani 1 1 d . . .
N2C N 0.2599(3) 0.6866(5) 0.3420(3) 0.0599(15) Uani 1 1 d D . .
N3C N 0.2554(2) 0.3694(4) 0.3287(2) 0.0403(12) 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
C13A N2A 1.471(11) . ?
C13A C14A 1.487(14) . ?
C13A H13A 0.9900 . ?
C13A H13L 0.9900 . ?
C14A C15A 1.511(18) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.527(17) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C14D C15D 1.52(2) . ?
C14D H14C 0.9900 . ?
C14D H14D 0.9900 . ?
C15D C16D 1.546(19) . ?
C15D H15C 0.9900 . ?
C15D H15D 0.9900 . ?
C16D C17D 1.54(2) . ?
C16D H16D 0.9900 . ?
C16D H16E 0.9900 . ?
C17D H17A 0.9800 . ?
C17D H17B 0.9800 . ?
C17D H17C 0.9800 . ?
C14G C15G 1.534(19) . ?
C14G H14M 0.9900 . ?
C14G H14N 0.9900 . ?
C15G C16G 1.535(17) . ?
C15G H15M 0.9900 . ?
C15G H15N 0.9900 . ?
C16G C17G 1.540(19) . ?
C16G H16P 0.9900 . ?
C16G H16Q 0.9900 . ?
C17G H17J 0.9800 . ?
C17G H17K 0.9800 . ?
C17G H17L 0.9800 . ?
C13F N2C 1.472(10) . ?
C13F C14F 1.474(11) . ?
C13F H13D 0.9900 . ?
C13F H13E 0.9900 . ?
C14F C15F 1.551(13) . ?
C14F H14E 0.9900 . ?
C14F H14F 0.9900 . ?
C15F C16F 1.508(14) . ?
C15F H15E 0.9900 . ?
C15F H15F 0.9900 . ?
C16F C17F 1.492(14) . ?
C16F H16F 0.9900 . ?
C16F H16G 0.9900 . ?
C17F H17D 0.9800 . ?
C17F H17E 0.9800 . ?
C17F H17F 0.9800 . ?
C14C C15C 1.510(18) . ?
C14C H14G 0.9900 . ?
C14C H14H 0.9900 . ?
C15C C16C 1.509(19) . ?
C15C H15G 0.9900 . ?
C15C H15H 0.9900 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C16C H16J 0.9800 . ?
C13B N2B 1.468(8) . ?
C13B C14B 1.511(9) . ?
C13B H13H 0.9900 . ?
C13B H13I 0.9900 . ?
C14B C15B 1.511(11) . ?
C14B H14I 0.9900 . ?
C14B H14J 0.9900 . ?
C15B C16B 1.538(11) . ?
C15B H15I 0.9900 . ?
C15B H15J 0.9900 . ?
C16B H16K 0.9800 . ?
C16B H16L 0.9800 . ?
C16B H16M 0.9800 . ?
N4 C18 1.114(16) . ?
C18 C19 1.45(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14E C15E 1.543(19) . ?
C14E H14K 0.9900 . ?
C14E H14L 0.9900 . ?
C15E C16E 1.533(18) . ?
C15E H15K 0.9900 . ?
C15E H15L 0.9900 . ?
C16E C17E 1.509(19) . ?
C16E H16N 0.9900 . ?
C16E H16O 0.9900 . ?
C17E H17G 0.9800 . ?
C17E H17H 0.9800 . ?
C17E H17I 0.9800 . ?
Cl1 O2 1.419(6) . ?
Cl1 O1 1.423(7) . ?
Cl1 O3 1.424(7) . ?
Cl1 O4 1.434(7) . ?
Cl1' O2' 1.415(13) . ?
Cl1' O3' 1.423(13) . ?
Cl1' O4' 1.424(13) . ?
Cl1' O1' 1.435(13) . ?
Cl2 O8 1.415(9) . ?
Cl2 O5 1.422(9) . ?
Cl2 O6 1.424(9) . ?
Cl2 O7 1.425(9) . ?
Cl2' O7' 1.410(11) . ?
Cl2' O8' 1.425(11) . ?
Cl2' O5' 1.428(11) . ?
Cl2' O6' 1.432(10) . ?
C1A N1A 1.320(8) . ?
C1A N2A 1.358(8) . ?
C1A C4A 1.443(9) . ?
C2A N2A 1.353(10) . ?
C2A C3A 1.366(10) . ?
C2A H2AA 0.9500 . ?
C3A N1A 1.373(8) . ?
C3A H3AA 0.9500 . ?
C4A N3A 1.290(7) . ?
C4A H4AA 0.9500 . ?
C5A N3A 1.481(7) . ?
C5A C12A 1.504(8) . ?
C5A C6A 1.527(8) . ?
C5A H5AA 1.0000 . ?
C6A C7A 1.377(9) . ?
C6A C11A 1.390(9) . ?
C7A C8A 1.370(10) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.374(11) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.355(10) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.391(9) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C1B N1B 1.340(8) . ?
C1B N2B 1.343(7) . ?
C1B C4B 1.451(8) . ?
C2B N2B 1.367(8) . ?
C2B C3B 1.371(10) . ?
C2B H2BA 0.9500 . ?
C3B N1B 1.374(8) . ?
C3B H3BA 0.9500 . ?
C4B N3B 1.295(7) . ?
C4B H4BA 0.9500 . ?
C5B N3B 1.497(7) . ?
C5B C6B 1.510(8) . ?
C5B C12B 1.527(8) . ?
C5B H5BA 1.0000 . ?
C6B C11B 1.399(8) . ?
C6B C7B 1.403(8) . ?
C7B C8B 1.380(9) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.361(10) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.373(10) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.389(9) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C1C N1C 1.333(8) . ?
C1C N2C 1.366(8) . ?
C1C C4C 1.436(8) . ?
C2C C3C 1.350(11) . ?
C2C N2C 1.364(10) . ?
C2C H2CA 0.9500 . ?
C3C N1C 1.364(8) . ?
C3C H3CA 0.9500 . ?
C4C N3C 1.278(8) . ?
C4C H4CA 0.9500 . ?
C5C N3C 1.477(7) . ?
C5C C12C 1.516(9) . ?
C5C C6C 1.537(8) . ?
C5C H5CA 1.0000 . ?
C6C C7C 1.374(9) . ?
C6C C11C 1.379(9) . ?
C7C C8C 1.394(10) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.351(13) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.375(13) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.393(11) . ?
C10C H10C 0.9500 . ?
C11C H11C 0.9500 . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 0.9800 . ?
Fe1 N1A 1.945(5) . ?
Fe1 N1C 1.945(5) . ?
Fe1 N1B 1.949(5) . ?
Fe1 N3A 1.979(5) . ?
Fe1 N3B 1.989(5) . ?
Fe1 N3C 2.002(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A C13A C14A 113.4(11) . . ?
N2A C13A H13A 108.9 . . ?
C14A C13A H13A 108.9 . . ?
N2A C13A H13L 108.9 . . ?
C14A C13A H13L 108.9 . . ?
H13A C13A H13L 107.7 . . ?
C13A C14A C15A 115.5(13) . . ?
C13A C14A H14A 108.4 . . ?
C15A C14A H14A 108.4 . . ?
C13A C14A H14B 108.4 . . ?
C15A C14A H14B 108.4 . . ?
H14A C14A H14B 107.5 . . ?
C14A C15A C16A 113.4(16) . . ?
C14A C15A H15A 108.9 . . ?
C16A C15A H15A 108.9 . . ?
C14A C15A H15B 108.9 . . ?
C16A C15A H15B 108.9 . . ?
H15A C15A H15B 107.7 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15D C14D H14C 108.9 . . ?
C15D C14D H14D 108.9 . . ?
H14C C14D H14D 107.7 . . ?
C14D C15D C16D 111.7(18) . . ?
C14D C15D H15C 109.3 . . ?
C16D C15D H15C 109.3 . . ?
C14D C15D H15D 109.3 . . ?
C16D C15D H15D 109.3 . . ?
H15C C15D H15D 108.0 . . ?
C17D C16D C15D 110.5(18) . . ?
C17D C16D H16D 109.6 . . ?
C15D C16D H16D 109.6 . . ?
C17D C16D H16E 109.6 . . ?
C15D C16D H16E 109.6 . . ?
H16D C16D H16E 108.1 . . ?
C16D C17D H17A 109.5 . . ?
C16D C17D H17B 109.5 . . ?
H17A C17D H17B 109.5 . . ?
C16D C17D H17C 109.5 . . ?
H17A C17D H17C 109.5 . . ?
H17B C17D H17C 109.5 . . ?
C15G C14G H14M 109.5 . . ?
C15G C14G H14N 109.5 . . ?
H14M C14G H14N 108.1 . . ?
C14G C15G C16G 111.5(16) . . ?
C14G C15G H15M 109.3 . . ?
C16G C15G H15M 109.3 . . ?
C14G C15G H15N 109.3 . . ?
C16G C15G H15N 109.3 . . ?
H15M C15G H15N 108.0 . . ?
C15G C16G C17G 111.4(18) . . ?
C15G C16G H16P 109.3 . . ?
C17G C16G H16P 109.3 . . ?
C15G C16G H16Q 109.3 . . ?
C17G C16G H16Q 109.3 . . ?
H16P C16G H16Q 108.0 . . ?
C16G C17G H17J 109.5 . . ?
C16G C17G H17K 109.5 . . ?
H17J C17G H17K 109.5 . . ?
C16G C17G H17L 109.5 . . ?
H17J C17G H17L 109.5 . . ?
H17K C17G H17L 109.5 . . ?
N2C C13F C14F 114.3(8) . . ?
N2C C13F H13D 108.7 . . ?
C14F C13F H13D 108.7 . . ?
N2C C13F H13E 108.7 . . ?
C14F C13F H13E 108.7 . . ?
H13D C13F H13E 107.6 . . ?
C13F C14F C15F 109.5(10) . . ?
C13F C14F H14E 109.8 . . ?
C15F C14F H14E 109.8 . . ?
C13F C14F H14F 109.8 . . ?
C15F C14F H14F 109.8 . . ?
H14E C14F H14F 108.2 . . ?
C16F C15F C14F 108.4(11) . . ?
C16F C15F H15E 110.0 . . ?
C14F C15F H15E 110.0 . . ?
C16F C15F H15F 110.0 . . ?
C14F C15F H15F 110.0 . . ?
H15E C15F H15F 108.4 . . ?
C17F C16F C15F 109.2(12) . . ?
C17F C16F H16F 109.8 . . ?
C15F C16F H16F 109.8 . . ?
C17F C16F H16G 109.8 . . ?
C15F C16F H16G 109.8 . . ?
H16F C16F H16G 108.3 . . ?
C16F C17F H17D 109.5 . . ?
C16F C17F H17E 109.5 . . ?
H17D C17F H17E 109.5 . . ?
C16F C17F H17F 109.5 . . ?
H17D C17F H17F 109.5 . . ?
H17E C17F H17F 109.5 . . ?
C15C C14C H14G 110.0 . . ?
C15C C14C H14H 110.0 . . ?
H14G C14C H14H 108.4 . . ?
C16C C15C C14C 110.3(18) . . ?
C16C C15C H15G 109.6 . . ?
C14C C15C H15G 109.6 . . ?
C16C C15C H15H 109.6 . . ?
C14C C15C H15H 109.6 . . ?
H15G C15C H15H 108.1 . . ?
C15C C16C H16H 109.5 . . ?
C15C C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C15C C16C H16J 109.5 . . ?
H16H C16C H16J 109.5 . . ?
H16I C16C H16J 109.5 . . ?
N2B C13B C14B 110.5(6) . . ?
N2B C13B H13H 109.5 . . ?
C14B C13B H13H 109.5 . . ?
N2B C13B H13I 109.5 . . ?
C14B C13B H13I 109.5 . . ?
H13H C13B H13I 108.1 . . ?
C13B C14B C15B 114.7(7) . . ?
C13B C14B H14I 108.6 . . ?
C15B C14B H14I 108.6 . . ?
C13B C14B H14J 108.6 . . ?
C15B C14B H14J 108.6 . . ?
H14I C14B H14J 107.6 . . ?
C14B C15B C16B 113.6(8) . . ?
C14B C15B H15I 108.9 . . ?
C16B C15B H15I 108.9 . . ?
C14B C15B H15J 108.9 . . ?
C16B C15B H15J 108.9 . . ?
H15I C15B H15J 107.7 . . ?
C15B C16B H16K 109.5 . . ?
C15B C16B H16L 109.5 . . ?
H16K C16B H16L 109.5 . . ?
C15B C16B H16M 109.5 . . ?
H16K C16B H16M 109.5 . . ?
H16L C16B H16M 109.5 . . ?
N4 C18 C19 161.6(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15E C14E H14K 109.5 . . ?
C15E C14E H14L 109.5 . . ?
H14K C14E H14L 108.1 . . ?
C16E C15E C14E 111.1(15) . . ?
C16E C15E H15K 109.4 . . ?
C14E C15E H15K 109.4 . . ?
C16E C15E H15L 109.4 . . ?
C14E C15E H15L 109.4 . . ?
H15K C15E H15L 108.0 . . ?
C17E C16E C15E 112.7(16) . . ?
C17E C16E H16N 109.1 . . ?
C15E C16E H16N 109.1 . . ?
C17E C16E H16O 109.1 . . ?
C15E C16E H16O 109.1 . . ?
H16N C16E H16O 107.8 . . ?
C16E C17E H17G 109.5 . . ?
C16E C17E H17H 109.5 . . ?
H17G C17E H17H 109.5 . . ?
C16E C17E H17I 109.5 . . ?
H17G C17E H17I 109.5 . . ?
H17H C17E H17I 109.5 . . ?
O2 Cl1 O1 109.8(5) . . ?
O2 Cl1 O3 108.8(5) . . ?
O1 Cl1 O3 110.0(5) . . ?
O2 Cl1 O4 108.4(5) . . ?
O1 Cl1 O4 110.7(5) . . ?
O3 Cl1 O4 109.1(5) . . ?
O2' Cl1' O3' 110.4(12) . . ?
O2' Cl1' O4' 110.3(12) . . ?
O3' Cl1' O4' 109.7(12) . . ?
O2' Cl1' O1' 109.2(11) . . ?
O3' Cl1' O1' 109.0(12) . . ?
O4' Cl1' O1' 108.2(11) . . ?
O8 Cl2 O5 109.2(8) . . ?
O8 Cl2 O6 107.2(8) . . ?
O5 Cl2 O6 110.1(8) . . ?
O8 Cl2 O7 108.5(8) . . ?
O5 Cl2 O7 109.9(8) . . ?
O6 Cl2 O7 111.9(8) . . ?
O7' Cl2' O8' 109.0(10) . . ?
O7' Cl2' O5' 109.4(9) . . ?
O8' Cl2' O5' 110.1(9) . . ?
O7' Cl2' O6' 110.0(10) . . ?
O8' Cl2' O6' 110.4(9) . . ?
O5' Cl2' O6' 108.0(9) . . ?
N1A C1A N2A 111.0(6) . . ?
N1A C1A C4A 117.3(6) . . ?
N2A C1A C4A 131.6(6) . . ?
N2A C2A C3A 107.2(6) . . ?
N2A C2A H2AA 126.4 . . ?
C3A C2A H2AA 126.4 . . ?
C2A C3A N1A 108.7(7) . . ?
C2A C3A H3AA 125.7 . . ?
N1A C3A H3AA 125.7 . . ?
N3A C4A C1A 113.0(6) . . ?
N3A C4A H4AA 123.5 . . ?
C1A C4A H4AA 123.5 . . ?
N3A C5A C12A 116.1(5) . . ?
N3A C5A C6A 109.4(5) . . ?
C12A C5A C6A 111.4(5) . . ?
N3A C5A H5AA 106.5 . . ?
C12A C5A H5AA 106.5 . . ?
C6A C5A H5AA 106.5 . . ?
C7A C6A C11A 118.1(6) . . ?
C7A C6A C5A 122.1(6) . . ?
C11A C6A C5A 119.7(5) . . ?
C8A C7A C6A 120.6(7) . . ?
C8A C7A H7AA 119.7 . . ?
C6A C7A H7AA 119.7 . . ?
C7A C8A C9A 120.8(7) . . ?
C7A C8A H8AA 119.6 . . ?
C9A C8A H8AA 119.6 . . ?
C10A C9A C8A 119.9(7) . . ?
C10A C9A H9AA 120.1 . . ?
C8A C9A H9AA 120.1 . . ?
C9A C10A C11A 119.8(7) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C6A C11A C10A 120.7(6) . . ?
C6A C11A H11A 119.6 . . ?
C10A C11A H11A 119.6 . . ?
C5A C12A H12A 109.5 . . ?
C5A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C5A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1B C1B N2B 111.7(5) . . ?
N1B C1B C4B 116.6(5) . . ?
N2B C1B C4B 131.7(6) . . ?
N2B C2B C3B 108.2(6) . . ?
N2B C2B H2BA 125.9 . . ?
C3B C2B H2BA 125.9 . . ?
C2B C3B N1B 107.9(6) . . ?
C2B C3B H3BA 126.0 . . ?
N1B C3B H3BA 126.0 . . ?
N3B C4B C1B 113.0(5) . . ?
N3B C4B H4BA 123.5 . . ?
C1B C4B H4BA 123.5 . . ?
N3B C5B C6B 110.1(5) . . ?
N3B C5B C12B 114.5(5) . . ?
C6B C5B C12B 110.3(5) . . ?
N3B C5B H5BA 107.2 . . ?
C6B C5B H5BA 107.2 . . ?
C12B C5B H5BA 107.2 . . ?
C11B C6B C7B 117.5(5) . . ?
C11B C6B C5B 119.2(5) . . ?
C7B C6B C5B 123.2(5) . . ?
C8B C7B C6B 120.8(6) . . ?
C8B C7B H7BA 119.6 . . ?
C6B C7B H7BA 119.6 . . ?
C9B C8B C7B 120.1(7) . . ?
C9B C8B H8BA 119.9 . . ?
C7B C8B H8BA 119.9 . . ?
C8B C9B C10B 121.1(6) . . ?
C8B C9B H9BA 119.4 . . ?
C10B C9B H9BA 119.4 . . ?
C9B C10B C11B 119.3(6) . . ?
C9B C10B H10B 120.3 . . ?
C11B C10B H10B 120.3 . . ?
C10B C11B C6B 121.0(6) . . ?
C10B C11B H11B 119.5 . . ?
C6B C11B H11B 119.5 . . ?
C5B C12B H12D 109.5 . . ?
C5B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C5B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1C C1C N2C 110.6(6) . . ?
N1C C1C C4C 117.7(6) . . ?
N2C C1C C4C 131.7(6) . . ?
C3C C2C N2C 109.9(6) . . ?
C3C C2C H2CA 125.1 . . ?
N2C C2C H2CA 125.1 . . ?
C2C C3C N1C 107.2(7) . . ?
C2C C3C H3CA 126.4 . . ?
N1C C3C H3CA 126.4 . . ?
N3C C4C C1C 113.6(6) . . ?
N3C C4C H4CA 123.2 . . ?
C1C C4C H4CA 123.2 . . ?
N3C C5C C12C 115.4(5) . . ?
N3C C5C C6C 111.0(5) . . ?
C12C C5C C6C 109.9(5) . . ?
N3C C5C H5CA 106.7 . . ?
C12C C5C H5CA 106.7 . . ?
C6C C5C H5CA 106.7 . . ?
C7C C6C C11C 118.9(7) . . ?
C7C C6C C5C 120.8(6) . . ?
C11C C6C C5C 120.3(6) . . ?
C6C C7C C8C 119.8(8) . . ?
C6C C7C H7CA 120.1 . . ?
C8C C7C H7CA 120.1 . . ?
C9C C8C C7C 120.8(9) . . ?
C9C C8C H8CA 119.6 . . ?
C7C C8C H8CA 119.6 . . ?
C8C C9C C10C 120.4(8) . . ?
C8C C9C H9CA 119.8 . . ?
C10C C9C H9CA 119.8 . . ?
C9C C10C C11C 119.0(9) . . ?
C9C C10C H10C 120.5 . . ?
C11C C10C H10C 120.5 . . ?
C6C C11C C10C 121.1(8) . . ?
C6C C11C H11C 119.5 . . ?
C10C C11C H11C 119.5 . . ?
C5C C12C H12G 109.5 . . ?
C5C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C5C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
N1A Fe1 N1C 92.0(2) . . ?
N1A Fe1 N1B 91.1(2) . . ?
N1C Fe1 N1B 91.5(2) . . ?
N1A Fe1 N3A 81.2(2) . . ?
N1C Fe1 N3A 172.4(2) . . ?
N1B Fe1 N3A 92.0(2) . . ?
N1A Fe1 N3B 170.8(2) . . ?
N1C Fe1 N3B 92.7(2) . . ?
N1B Fe1 N3B 80.9(2) . . ?
N3A Fe1 N3B 94.47(19) . . ?
N1A Fe1 N3C 91.6(2) . . ?
N1C Fe1 N3C 81.1(2) . . ?
N1B Fe1 N3C 172.2(2) . . ?
N3A Fe1 N3C 95.59(19) . . ?
N3B Fe1 N3C 96.89(19) . . ?
C1A N1A C3A 106.1(6) . . ?
C1A N1A Fe1 112.9(4) . . ?
C3A N1A Fe1 140.9(5) . . ?
C2A N2A C1A 106.9(6) . . ?
C2A N2A C13A 125.4(7) . . ?
C1A N2A C13A 127.7(7) . . ?
C4A N3A C5A 119.1(5) . . ?
C4A N3A Fe1 115.5(4) . . ?
C5A N3A Fe1 125.2(4) . . ?
C1B N1B C3B 106.0(5) . . ?
C1B N1B Fe1 113.5(4) . . ?
C3B N1B Fe1 140.5(5) . . ?
C1B N2B C2B 106.1(5) . . ?
C1B N2B C13B 127.6(5) . . ?
C2B N2B C13B 126.2(5) . . ?
C4B N3B C5B 118.5(5) . . ?
C4B N3B Fe1 116.0(4) . . ?
C5B N3B Fe1 125.5(4) . . ?
C1C N1C C3C 107.4(6) . . ?
C1C N1C Fe1 112.5(4) . . ?
C3C N1C Fe1 140.1(5) . . ?
C2C N2C C1C 104.8(6) . . ?
C2C N2C C13F 126.8(7) . . ?
C1C N2C C13F 128.3(6) . . ?
C4C N3C C5C 118.8(5) . . ?
C4C N3C Fe1 115.0(4) . . ?
C5C N3C Fe1 126.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.43
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.854
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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 1426228'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49.35 H65.70 Fe N9, 2(Cl O4), 0.775(C2 H3 N)'
_chemical_formula_sum            'C50.90 H68.03 Cl2 Fe N9.77 O8'
_chemical_formula_weight         1071.58

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  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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                   20.9361(17)
_cell_length_b                   11.3411(8)
_cell_length_c                   23.353(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.474(3)
_cell_angle_gamma                90.00
_cell_volume                     5469.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4387
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      25.32

_exptl_crystal_description       column
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2263
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8774
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25523
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_av_sigmaI/netI    0.1424
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         24.25
_reflns_number_total             8649
_reflns_number_gt                4449
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1022P)²+8.2352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8649
_refine_ls_number_parameters     843
_refine_ls_number_restraints     989
_refine_ls_R_factor_all          0.2112
_refine_ls_R_factor_gt           0.1050
_refine_ls_wR_factor_ref         0.2599
_refine_ls_wR_factor_gt          0.2283
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.021
_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
C13B C 0.4510(6) 1.3196(11) 0.2095(5) 0.101(3) Uani 0.564(15) 1 d PDU A 9
H13A H 0.4910 1.3239 0.2387 0.122 Uiso 0.564(15) 1 calc PR A 9
H13B H 0.4263 1.3932 0.2119 0.122 Uiso 0.564(15) 1 calc PR A 9
C14B C 0.4690(12) 1.309(3) 0.1497(7) 0.117(3) Uani 0.564(15) 1 d PDU A 9
H14A H 0.5068 1.2562 0.1521 0.140 Uiso 0.564(15) 1 calc PR A 9
H14B H 0.4830 1.3882 0.1382 0.140 Uiso 0.564(15) 1 calc PR A 9
C15B C 0.4166(11) 1.265(3) 0.1018(7) 0.127(4) Uani 0.564(15) 1 d PDU A 9
H15A H 0.3838 1.3276 0.0924 0.152 Uiso 0.564(15) 1 calc PR A 9
H15B H 0.3948 1.1969 0.1173 0.152 Uiso 0.564(15) 1 calc PR A 9
C16B C 0.4383(13) 1.226(3) 0.0451(9) 0.161(7) Uani 0.564(15) 1 d PDU A 9
H16A H 0.4004 1.2021 0.0170 0.241 Uiso 0.564(15) 1 calc PR A 9
H16B H 0.4680 1.1585 0.0529 0.241 Uiso 0.564(15) 1 calc PR A 9
H16C H 0.4604 1.2911 0.0293 0.241 Uiso 0.564(15) 1 calc PR A 9
C13E C 0.4510(6) 1.3196(11) 0.2095(5) 0.101(3) Uani 0.436(15) 1 d PDU A 10
H13C H 0.4919 1.3221 0.2376 0.122 Uiso 0.436(15) 1 calc PR A 10
H13D H 0.4271 1.3936 0.2133 0.122 Uiso 0.436(15) 1 calc PR A 10
C14E C 0.4662(13) 1.310(3) 0.1482(7) 0.116(4) Uani 0.436(15) 1 d PDU A 10
H14C H 0.4787 1.2273 0.1419 0.139 Uiso 0.436(15) 1 calc PR A 10
H14L H 0.5043 1.3600 0.1456 0.139 Uiso 0.436(15) 1 calc PR A 10
C15E C 0.4120(13) 1.344(3) 0.0988(7) 0.125(4) Uani 0.436(15) 1 d PDU A 10
H15C H 0.3947 1.4220 0.1079 0.150 Uiso 0.436(15) 1 calc PR A 10
H15D H 0.3765 1.2862 0.0972 0.150 Uiso 0.436(15) 1 calc PR A 10
C16E C 0.4321(17) 1.351(3) 0.0384(9) 0.143(6) Uani 0.436(15) 1 d PDU A 10
H16D H 0.4018 1.3032 0.0110 0.172 Uiso 0.436(15) 1 calc PR A 10
H16E H 0.4758 1.3165 0.0406 0.172 Uiso 0.436(15) 1 calc PR A 10
C17E C 0.433(2) 1.480(3) 0.0136(15) 0.193(11) Uani 0.436(15) 1 d PDU A 10
H17A H 0.4460 1.4777 -0.0249 0.289 Uiso 0.436(15) 1 calc PR A 10
H17B H 0.4644 1.5281 0.0397 0.289 Uiso 0.436(15) 1 calc PR A 10
H17C H 0.3900 1.5152 0.0105 0.289 Uiso 0.436(15) 1 calc PR A 10
C13C C 0.0780(4) 0.9856(6) 0.0507(4) 0.0481(18) Uani 0.774(11) 1 d PDU B 7
H13E H 0.0765 1.0195 0.0114 0.058 Uiso 0.774(11) 1 calc PR B 7
H13F H 0.0433 1.0228 0.0686 0.058 Uiso 0.774(11) 1 calc PR B 7
C14C C 0.0666(7) 0.8532(9) 0.0459(5) 0.054(2) Uani 0.774(11) 1 d PDU B 7
H14D H 0.0225 0.8393 0.0242 0.065 Uiso 0.774(11) 1 calc PR B 7
H14E H 0.0977 0.8190 0.0228 0.065 Uiso 0.774(11) 1 calc PR B 7
C15C C 0.0733(7) 0.7883(9) 0.1031(6) 0.056(3) Uani 0.774(11) 1 d PDU B 7
H15E H 0.0434 0.8238 0.1269 0.067 Uiso 0.774(11) 1 calc PR B 7
H15F H 0.1180 0.7992 0.1242 0.067 Uiso 0.774(11) 1 calc PR B 7
C16C C 0.0591(8) 0.6550(9) 0.0966(7) 0.075(4) Uani 0.774(11) 1 d PDU B 7
H16F H 0.0641 0.6186 0.1352 0.113 Uiso 0.774(11) 1 calc PR B 7
H16G H 0.0894 0.6186 0.0741 0.113 Uiso 0.774(11) 1 calc PR B 7
H16H H 0.0146 0.6433 0.0765 0.113 Uiso 0.774(11) 1 calc PR B 7
N4 N 0.2995(7) 0.5187(12) 0.0083(6) 0.107(5) Uani 0.774(11) 1 d PDU B 7
C18 C 0.2645(9) 0.5524(16) 0.0346(8) 0.111(6) Uani 0.774(11) 1 d PDU B 7
C19 C 0.2343(9) 0.6433(16) 0.0654(8) 0.142(7) Uani 0.774(11) 1 d PDU B 7
H19A H 0.2001 0.6078 0.0839 0.213 Uiso 0.774(11) 1 calc PR B 7
H19B H 0.2155 0.7041 0.0379 0.213 Uiso 0.774(11) 1 calc PR B 7
H19C H 0.2670 0.6789 0.0953 0.213 Uiso 0.774(11) 1 calc PR B 7
C13F C 0.0780(4) 0.9856(6) 0.0507(4) 0.0481(18) Uani 0.226(11) 1 d PDU B 8
H13G H 0.0736 1.0305 0.0139 0.058 Uiso 0.226(11) 1 calc PR B 8
H13H H 0.0430 1.0109 0.0718 0.058 Uiso 0.226(11) 1 calc PR B 8
C14F C 0.071(2) 0.8544(17) 0.0375(13) 0.052(3) Uani 0.226(11) 1 d PDU B 8
H14F H 0.1103 0.8269 0.0224 0.062 Uiso 0.226(11) 1 calc PR B 8
H14G H 0.0334 0.8414 0.0068 0.062 Uiso 0.226(11) 1 calc PR B 8
C15F C 0.063(2) 0.7811(18) 0.0914(19) 0.055(3) Uani 0.226(11) 1 d PDU B 8
H15G H 0.0915 0.8142 0.1259 0.066 Uiso 0.226(11) 1 calc PR B 8
H15H H 0.0180 0.7863 0.0979 0.066 Uiso 0.226(11) 1 calc PR B 8
C16F C 0.0813(16) 0.651(2) 0.084(2) 0.057(4) Uani 0.226(11) 1 d PDU B 8
H16I H 0.0702 0.6053 0.1173 0.068 Uiso 0.226(11) 1 calc PR B 8
H16J H 0.0549 0.6198 0.0483 0.068 Uiso 0.226(11) 1 calc PR B 8
C17F C 0.1521(14) 0.633(3) 0.0809(16) 0.046(8) Uani 0.226(11) 1 d PDU B 8
H17D H 0.1603 0.5493 0.0750 0.069 Uiso 0.226(11) 1 calc PR B 8
H17E H 0.1785 0.6596 0.1173 0.069 Uiso 0.226(11) 1 calc PR B 8
H17F H 0.1635 0.6789 0.0485 0.069 Uiso 0.226(11) 1 calc PR B 8
C13A C 0.2690(5) 0.7598(10) 0.4005(5) 0.091(3) Uani 0.689(13) 1 d PDU C 5
H13I H 0.2353 0.6995 0.4028 0.109 Uiso 0.689(13) 1 calc PR C 5
H13J H 0.2633 0.8232 0.4283 0.109 Uiso 0.689(13) 1 calc PR C 5
C14A C 0.3340(7) 0.7047(16) 0.4185(7) 0.101(3) Uani 0.689(13) 1 d PDU C 5
H14H H 0.3673 0.7670 0.4274 0.121 Uiso 0.689(13) 1 calc PR C 5
H14I H 0.3451 0.6558 0.3865 0.121 Uiso 0.689(13) 1 calc PR C 5
C15A C 0.3333(8) 0.6267(17) 0.4731(8) 0.111(4) Uani 0.689(13) 1 d PDU C 5
H15I H 0.3186 0.6736 0.5043 0.133 Uiso 0.689(13) 1 calc PR C 5
H15J H 0.3031 0.5597 0.4635 0.133 Uiso 0.689(13) 1 calc PR C 5
C16A C 0.4013(8) 0.5812(17) 0.4934(8) 0.118(5) Uani 0.689(13) 1 d PDU C 5
H16K H 0.4178 0.5430 0.4606 0.142 Uiso 0.689(13) 1 calc PR C 5
H16L H 0.4303 0.6478 0.5072 0.142 Uiso 0.689(13) 1 calc PR C 5
C17A C 0.4010(10) 0.4944(18) 0.5413(9) 0.150(8) Uani 0.689(13) 1 d PDU C 5
H17G H 0.4448 0.4635 0.5534 0.225 Uiso 0.689(13) 1 calc PR C 5
H17H H 0.3715 0.4294 0.5277 0.225 Uiso 0.689(13) 1 calc PR C 5
H17I H 0.3864 0.5334 0.5743 0.225 Uiso 0.689(13) 1 calc PR C 5
C13D C 0.2690(5) 0.7598(10) 0.4005(5) 0.091(3) Uani 0.311(13) 1 d PDU C 6
H13K H 0.2498 0.6799 0.3998 0.109 Uiso 0.311(13) 1 calc PR C 6
H13L H 0.2478 0.8100 0.4265 0.109 Uiso 0.311(13) 1 calc PR C 6
C14D C 0.3427(10) 0.753(4) 0.4231(12) 0.098(4) Uani 0.311(13) 1 d PDU C 6
H14J H 0.3615 0.8334 0.4286 0.118 Uiso 0.311(13) 1 calc PR C 6
H14K H 0.3651 0.7099 0.3954 0.118 Uiso 0.311(13) 1 calc PR C 6
C15D C 0.3499(15) 0.687(3) 0.4821(14) 0.111(4) Uani 0.311(13) 1 d PDU C 6
H15K H 0.3116 0.7015 0.5009 0.133 Uiso 0.311(13) 1 calc PR C 6
H15L H 0.3537 0.6011 0.4759 0.133 Uiso 0.311(13) 1 calc PR C 6
C16D C 0.4097(19) 0.733(4) 0.5194(14) 0.144(11) Uani 0.311(13) 1 d PDU C 6
H16M H 0.4159 0.6916 0.5569 0.216 Uiso 0.311(13) 1 calc PR C 6
H16N H 0.4051 0.8173 0.5257 0.216 Uiso 0.311(13) 1 calc PR C 6
H16O H 0.4472 0.7186 0.5002 0.216 Uiso 0.311(13) 1 calc PR C 6
Cl2 Cl 0.38159(19) 0.6742(4) 0.1992(2) 0.0762(13) Uani 0.796(7) 1 d PDU D 3
O5 O 0.3633(5) 0.7757(8) 0.1638(4) 0.112(3) Uani 0.796(7) 1 d PDU D 3
O6 O 0.4324(4) 0.6116(8) 0.1792(5) 0.117(3) Uani 0.796(7) 1 d PDU D 3
O7 O 0.4029(4) 0.7130(9) 0.2573(4) 0.110(4) Uani 0.796(7) 1 d PDU D 3
O8 O 0.3278(4) 0.5986(7) 0.1975(4) 0.094(3) Uani 0.796(7) 1 d PDU D 3
Cl2' Cl 0.3700(8) 0.6546(15) 0.1701(9) 0.091(4) Uani 0.204(7) 1 d PDU D 4
O5' O 0.4020(14) 0.764(2) 0.1841(15) 0.096(6) Uani 0.204(7) 1 d PDU D 4
O6' O 0.4012(14) 0.597(3) 0.1269(13) 0.115(8) Uani 0.204(7) 1 d PDU D 4
O7' O 0.3789(15) 0.581(3) 0.2204(12) 0.103(6) Uani 0.204(7) 1 d PDU D 4
O8' O 0.3044(9) 0.671(3) 0.1487(13) 0.095(7) Uani 0.204(7) 1 d PDU D 4
Cl1 Cl 0.1042(7) 0.4573(15) 0.3789(6) 0.056(3) Uani 0.419(17) 1 d PDU E 1
O1 O 0.1026(11) 0.3587(17) 0.4162(8) 0.069(5) Uani 0.419(17) 1 d PDU E 1
O2 O 0.0555(9) 0.538(2) 0.3889(9) 0.063(5) Uani 0.419(17) 1 d PDU E 1
O3 O 0.0942(11) 0.4228(16) 0.3200(6) 0.085(5) Uani 0.419(17) 1 d PDU E 1
O4 O 0.1660(6) 0.5128(14) 0.3917(10) 0.074(4) Uani 0.419(17) 1 d PDU E 1
Cl1' Cl 0.1065(4) 0.4592(9) 0.3796(4) 0.0404(16) Uani 0.581(17) 1 d PDU E 2
O1' O 0.0933(8) 0.3421(11) 0.3966(7) 0.076(4) Uani 0.581(17) 1 d PDU E 2
O2' O 0.0476(5) 0.5241(15) 0.3670(7) 0.069(4) Uani 0.581(17) 1 d PDU E 2
O3' O 0.1351(8) 0.4528(13) 0.3297(5) 0.090(4) Uani 0.581(17) 1 d PDU E 2
O4' O 0.1499(6) 0.5183(10) 0.4245(6) 0.071(4) Uani 0.581(17) 1 d PDU E 2
C1A C 0.2556(4) 0.9258(7) 0.3266(4) 0.048(2) Uani 1 1 d . C .
C2A C 0.2508(5) 0.7489(9) 0.2904(6) 0.084(3) Uani 1 1 d . C .
H2AA H 0.2514 0.6654 0.2873 0.100 Uiso 1 1 calc R . .
C3A C 0.2418(5) 0.8242(7) 0.2443(5) 0.063(3) Uani 1 1 d . . .
H3AA H 0.2349 0.8040 0.2043 0.076 Uiso 1 1 calc R . .
C4A C 0.2613(4) 1.0317(7) 0.3600(4) 0.0421(19) Uani 1 1 d . . .
H4AA H 0.2690 1.0328 0.4013 0.051 Uiso 1 1 calc R . .
C5A C 0.2660(4) 1.2437(7) 0.3586(3) 0.041(2) Uani 1 1 d . . .
H5AA H 0.2356 1.3013 0.3359 0.050 Uiso 1 1 calc R . .
C6A C 0.3343(4) 1.2875(7) 0.3570(3) 0.045(2) Uani 1 1 d . . .
C7A C 0.3882(4) 1.2130(8) 0.3705(4) 0.056(2) Uani 1 1 d . . .
H7AA H 0.3823 1.1327 0.3800 0.067 Uiso 1 1 calc R . .
C8A C 0.4499(5) 1.2558(12) 0.3700(4) 0.080(3) Uani 1 1 d . . .
H8AA H 0.4860 1.2041 0.3778 0.096 Uiso 1 1 calc R . .
C9A C 0.4595(6) 1.3733(14) 0.3583(5) 0.092(4) Uani 1 1 d . . .
H9AA H 0.5021 1.4028 0.3591 0.111 Uiso 1 1 calc R . .
C10A C 0.4074(6) 1.4467(10) 0.3456(5) 0.083(3) Uani 1 1 d . . .
H10A H 0.4139 1.5271 0.3366 0.100 Uiso 1 1 calc R . .
C11A C 0.3458(5) 1.4059(8) 0.3456(4) 0.062(2) Uani 1 1 d . . .
H11A H 0.3104 1.4590 0.3378 0.074 Uiso 1 1 calc R . .
C12A C 0.2523(4) 1.2449(8) 0.4195(3) 0.054(2) Uani 1 1 d . . .
H12A H 0.2080 1.2177 0.4198 0.081 Uiso 1 1 calc R . .
H12B H 0.2573 1.3254 0.4350 0.081 Uiso 1 1 calc R . .
H12C H 0.2828 1.1925 0.4437 0.081 Uiso 1 1 calc R . .
C1B C 0.3479(4) 1.2179(8) 0.2252(4) 0.048(2) Uani 1 1 d . A .
C2B C 0.4340(5) 1.1062(10) 0.2337(4) 0.074(3) Uani 1 1 d . A .
H2BA H 0.4772 1.0797 0.2351 0.089 Uiso 1 1 calc R . .
C3B C 0.3828(4) 1.0400(8) 0.2425(4) 0.059(2) Uani 1 1 d . . .
H3BA H 0.3840 0.9579 0.2507 0.070 Uiso 1 1 calc R . .
C4B C 0.2980(4) 1.3059(8) 0.2161(3) 0.048(2) Uani 1 1 d . . .
H4BA H 0.3059 1.3855 0.2067 0.058 Uiso 1 1 calc R . .
C5B C 0.1860(4) 1.3475(7) 0.2078(3) 0.0396(19) Uani 1 1 d . . .
H5BA H 0.1533 1.3215 0.2319 0.047 Uiso 1 1 calc R . .
C6B C 0.1546(4) 1.3310(6) 0.1444(3) 0.0401(19) Uani 1 1 d . . .
C7B C 0.0880(4) 1.3423(6) 0.1283(4) 0.044(2) Uani 1 1 d . . .
H7BA H 0.0619 1.3580 0.1570 0.053 Uiso 1 1 calc R . .
C8B C 0.0589(5) 1.3308(7) 0.0704(4) 0.052(2) Uani 1 1 d . . .
H8BA H 0.0133 1.3384 0.0600 0.063 Uiso 1 1 calc R . .
C9B C 0.0949(5) 1.3092(8) 0.0296(4) 0.064(3) Uani 1 1 d . . .
H9BA H 0.0747 1.3025 -0.0098 0.076 Uiso 1 1 calc R . .
C10B C 0.1613(5) 1.2965(9) 0.0436(4) 0.071(3) Uani 1 1 d . . .
H10B H 0.1864 1.2784 0.0144 0.085 Uiso 1 1 calc R . .
C11B C 0.1911(4) 1.3105(8) 0.1016(4) 0.059(2) Uani 1 1 d . . .
H11B H 0.2369 1.3058 0.1113 0.070 Uiso 1 1 calc R . .
C12B C 0.1995(4) 1.4784(7) 0.2217(4) 0.054(2) Uani 1 1 d . . .
H12D H 0.2190 1.4869 0.2626 0.081 Uiso 1 1 calc R . .
H12E H 0.1587 1.5226 0.2143 0.081 Uiso 1 1 calc R . .
H12F H 0.2293 1.5093 0.1971 0.081 Uiso 1 1 calc R . .
C1C C 0.1531(4) 1.0427(7) 0.1431(3) 0.0382(18) Uani 1 1 d . B .
C2C C 0.2002(4) 0.9973(8) 0.0693(4) 0.061(3) Uani 1 1 d . B .
H2CA H 0.2076 0.9741 0.0319 0.074 Uiso 1 1 calc R . .
C3C C 0.2472(4) 1.0229(7) 0.1165(4) 0.053(2) Uani 1 1 d . . .
H3CA H 0.2926 1.0210 0.1171 0.063 Uiso 1 1 calc R . .
C4C C 0.1112(4) 1.0685(6) 0.1839(3) 0.0354(18) Uani 1 1 d . . .
H4CA H 0.0653 1.0648 0.1744 0.042 Uiso 1 1 calc R . .
C5C C 0.1038(4) 1.1210(6) 0.2820(3) 0.0390(19) Uani 1 1 d . . .
H5CA H 0.1266 1.1858 0.3063 0.047 Uiso 1 1 calc R . .
C6C C 0.1034(3) 1.0143(6) 0.3214(3) 0.0343(18) Uani 1 1 d . . .
C7C C 0.0986(4) 0.8993(7) 0.2996(3) 0.044(2) Uani 1 1 d . . .
H7CA H 0.0955 0.8865 0.2590 0.053 Uiso 1 1 calc R . .
C8C C 0.0983(4) 0.8044(7) 0.3363(4) 0.054(2) Uani 1 1 d . . .
H8CA H 0.0947 0.7266 0.3210 0.064 Uiso 1 1 calc R . .
C9C C 0.1032(4) 0.8217(7) 0.3947(4) 0.056(2) Uani 1 1 d . . .
H9CA H 0.1038 0.7558 0.4199 0.068 Uiso 1 1 calc R . .
C10C C 0.1074(4) 0.9348(8) 0.4175(3) 0.054(2) Uani 1 1 d . . .
H10C H 0.1105 0.9468 0.4581 0.065 Uiso 1 1 calc R . .
C11C C 0.1072(4) 1.0308(7) 0.3801(3) 0.047(2) Uani 1 1 d . . .
H11C H 0.1096 1.1085 0.3955 0.056 Uiso 1 1 calc R . .
C12C C 0.0343(4) 1.1634(7) 0.2606(4) 0.052(2) Uani 1 1 d . . .
H12G H 0.0353 1.2332 0.2361 0.078 Uiso 1 1 calc R . .
H12H H 0.0136 1.1834 0.2941 0.078 Uiso 1 1 calc R . .
H12I H 0.0097 1.1006 0.2381 0.078 Uiso 1 1 calc R . .
Fe1 Fe 0.23756(5) 1.09961(9) 0.24281(5) 0.0376(3) Uani 1 1 d . . .
N1A N 0.2448(3) 0.9365(5) 0.2681(3) 0.0440(17) Uani 1 1 d . . .
N2A N 0.2587(4) 0.8097(6) 0.3415(4) 0.065(2) Uani 1 1 d D . .
N3A N 0.2549(3) 1.1267(5) 0.3284(3) 0.0375(15) Uani 1 1 d . . .
N1B N 0.3299(3) 1.1088(6) 0.2379(3) 0.0504(18) Uani 1 1 d . . .
N2B N 0.4117(4) 1.2179(7) 0.2227(3) 0.060(2) Uani 1 1 d D . .
N3B N 0.2415(3) 1.2674(5) 0.2217(3) 0.0363(15) Uani 1 1 d . . .
N1C N 0.2170(3) 1.0514(5) 0.1622(3) 0.0398(16) Uani 1 1 d . . .
N2C N 0.1413(3) 1.0112(6) 0.0862(3) 0.0458(17) Uani 1 1 d D . .
N3C N 0.1414(3) 1.0975(5) 0.2351(3) 0.0350(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C13B N2B 1.478(12) . ?
C13B C14B 1.510(14) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C14B C15B 1.520(17) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C15B C16B 1.534(16) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C14E C15E 1.530(19) . ?
C14E H14C 0.9900 . ?
C14E H14L 0.9900 . ?
C15E C16E 1.538(18) . ?
C15E H15C 0.9900 . ?
C15E H15D 0.9900 . ?
C16E C17E 1.574(19) . ?
C16E H16D 0.9900 . ?
C16E H16E 0.9900 . ?
C17E H17A 0.9800 . ?
C17E H17B 0.9800 . ?
C17E H17C 0.9800 . ?
C13C N2C 1.472(10) . ?
C13C C14C 1.522(11) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.511(12) . ?
C14C H14D 0.9900 . ?
C14C H14E 0.9900 . ?
C15C C16C 1.543(12) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C H16F 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
N4 C18 1.100(14) . ?
C18 C19 1.459(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14F C15F 1.54(2) . ?
C14F H14F 0.9900 . ?
C14F H14G 0.9900 . ?
C15F C16F 1.537(19) . ?
C15F H15G 0.9900 . ?
C15F H15H 0.9900 . ?
C16F C17F 1.51(2) . ?
C16F H16I 0.9900 . ?
C16F H16J 0.9900 . ?
C17F H17D 0.9800 . ?
C17F H17E 0.9800 . ?
C17F H17F 0.9800 . ?
C13A N2A 1.471(12) . ?
C13A C14A 1.494(13) . ?
C13A H13I 0.9900 . ?
C13A H13J 0.9900 . ?
C14A C15A 1.554(14) . ?
C14A H14H 0.9900 . ?
C14A H14I 0.9900 . ?
C15A C16A 1.515(15) . ?
C15A H15I 0.9900 . ?
C15A H15J 0.9900 . ?
C16A C17A 1.492(15) . ?
C16A H16K 0.9900 . ?
C16A H16L 0.9900 . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C14D C15D 1.553(19) . ?
C14D H14J 0.9900 . ?
C14D H14K 0.9900 . ?
C15D C16D 1.495(19) . ?
C15D H15K 0.9900 . ?
C15D H15L 0.9900 . ?
C16D H16M 0.9800 . ?
C16D H16N 0.9800 . ?
C16D H16O 0.9800 . ?
Cl2 O8 1.411(7) . ?
Cl2 O6 1.420(8) . ?
Cl2 O7 1.426(8) . ?
Cl2 O5 1.433(8) . ?
Cl2' O8' 1.395(13) . ?
Cl2' O5' 1.426(13) . ?
Cl2' O7' 1.427(13) . ?
Cl2' O6' 1.442(13) . ?
Cl1 O3 1.411(12) . ?
Cl1 O2 1.420(12) . ?
Cl1 O1 1.422(12) . ?
Cl1 O4 1.424(12) . ?
Cl1' O3' 1.398(10) . ?
Cl1' O2' 1.424(9) . ?
Cl1' O1' 1.426(9) . ?
Cl1' O4' 1.436(10) . ?
C1A N1A 1.354(10) . ?
C1A N2A 1.361(10) . ?
C1A C4A 1.426(11) . ?
C2A C3A 1.362(14) . ?
C2A N2A 1.366(12) . ?
C2A H2AA 0.9500 . ?
C3A N1A 1.387(10) . ?
C3A H3AA 0.9500 . ?
C4A N3A 1.301(9) . ?
C4A H4AA 0.9500 . ?
C5A C12A 1.497(10) . ?
C5A N3A 1.503(9) . ?
C5A C6A 1.520(10) . ?
C5A H5AA 1.0000 . ?
C6A C11A 1.398(11) . ?
C6A C7A 1.404(11) . ?
C7A C8A 1.381(12) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.381(15) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.366(15) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.370(13) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C1B N1B 1.340(10) . ?
C1B N2B 1.347(10) . ?
C1B C4B 1.435(11) . ?
C2B C3B 1.351(12) . ?
C2B N2B 1.361(12) . ?
C2B H2BA 0.9500 . ?
C3B N1B 1.343(10) . ?
C3B H3BA 0.9500 . ?
C4B N3B 1.287(9) . ?
C4B H4BA 0.9500 . ?
C5B N3B 1.469(9) . ?
C5B C6B 1.529(10) . ?
C5B C12B 1.536(10) . ?
C5B H5BA 1.0000 . ?
C6B C11B 1.376(10) . ?
C6B C7B 1.390(11) . ?
C7B C8B 1.395(11) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.330(12) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.382(13) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.402(12) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C1C N1C 1.342(9) . ?
C1C N2C 1.359(9) . ?
C1C C4C 1.428(10) . ?
C2C N2C 1.364(10) . ?
C2C C3C 1.382(12) . ?
C2C H2CA 0.9500 . ?
C3C N1C 1.364(9) . ?
C3C H3CA 0.9500 . ?
C4C N3C 1.300(9) . ?
C4C H4CA 0.9500 . ?
C5C N3C 1.474(9) . ?
C5C C6C 1.520(10) . ?
C5C C12C 1.536(10) . ?
C5C H5CA 1.0000 . ?
C6C C11C 1.373(10) . ?
C6C C7C 1.398(10) . ?
C7C C8C 1.377(10) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.365(12) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.385(11) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.395(10) . ?
C10C H10C 0.9500 . ?
C11C H11C 0.9500 . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 0.9800 . ?
Fe1 N1A 1.940(6) . ?
Fe1 N1C 1.940(6) . ?
Fe1 N1B 1.959(6) . ?
Fe1 N3B 1.970(6) . ?
Fe1 N3C 1.993(6) . ?
Fe1 N3A 1.995(6) . ?

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
N2B C13B C14B 111.5(11) . . ?
N2B C13B H13A 109.3 . . ?
C14B C13B H13A 109.3 . . ?
N2B C13B H13B 109.3 . . ?
C14B C13B H13B 109.3 . . ?
H13A C13B H13B 108.0 . . ?
C13B C14B C15B 116.4(14) . . ?
C13B C14B H14A 108.2 . . ?
C15B C14B H14A 108.2 . . ?
C13B C14B H14B 108.2 . . ?
C15B C14B H14B 108.2 . . ?
H14A C14B H14B 107.3 . . ?
C14B C15B C16B 116.7(16) . . ?
C14B C15B H15A 108.1 . . ?
C16B C15B H15A 108.1 . . ?
C14B C15B H15B 108.1 . . ?
C16B C15B H15B 108.1 . . ?
H15A C15B H15B 107.3 . . ?
C15B C16B H16A 109.5 . . ?
C15B C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C15E C14E H14C 108.1 . . ?
C15E C14E H14L 108.1 . . ?
H14C C14E H14L 107.3 . . ?
C14E C15E C16E 115.2(18) . . ?
C14E C15E H15C 108.5 . . ?
C16E C15E H15C 108.5 . . ?
C14E C15E H15D 108.5 . . ?
C16E C15E H15D 108.5 . . ?
H15C C15E H15D 107.5 . . ?
C15E C16E C17E 114.1(18) . . ?
C15E C16E H16D 108.7 . . ?
C17E C16E H16D 108.7 . . ?
C15E C16E H16E 108.7 . . ?
C17E C16E H16E 108.7 . . ?
H16D C16E H16E 107.6 . . ?
C16E C17E H17A 109.5 . . ?
C16E C17E H17B 109.5 . . ?
H17A C17E H17B 109.5 . . ?
C16E C17E H17C 109.5 . . ?
H17A C17E H17C 109.5 . . ?
H17B C17E H17C 109.5 . . ?
N2C C13C C14C 110.6(8) . . ?
N2C C13C H13E 109.5 . . ?
C14C C13C H13E 109.5 . . ?
N2C C13C H13F 109.5 . . ?
C14C C13C H13F 109.5 . . ?
H13E C13C H13F 108.1 . . ?
C15C C14C C13C 115.1(8) . . ?
C15C C14C H14D 108.5 . . ?
C13C C14C H14D 108.5 . . ?
C15C C14C H14E 108.5 . . ?
C13C C14C H14E 108.5 . . ?
H14D C14C H14E 107.5 . . ?
C14C C15C C16C 113.7(9) . . ?
C14C C15C H15E 108.8 . . ?
C16C C15C H15E 108.8 . . ?
C14C C15C H15F 108.8 . . ?
C16C C15C H15F 108.8 . . ?
H15E C15C H15F 107.7 . . ?
C15C C16C H16F 109.5 . . ?
C15C C16C H16G 109.5 . . ?
H16F C16C H16G 109.5 . . ?
C15C C16C H16H 109.5 . . ?
H16F C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
N4 C18 C19 155(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15F C14F H14F 109.1 . . ?
C15F C14F H14G 109.1 . . ?
H14F C14F H14G 107.9 . . ?
C16F C15F C14F 111.5(17) . . ?
C16F C15F H15G 109.3 . . ?
C14F C15F H15G 109.3 . . ?
C16F C15F H15H 109.3 . . ?
C14F C15F H15H 109.3 . . ?
H15G C15F H15H 108.0 . . ?
C17F C16F C15F 113.1(18) . . ?
C17F C16F H16I 109.0 . . ?
C15F C16F H16I 109.0 . . ?
C17F C16F H16J 109.0 . . ?
C15F C16F H16J 109.0 . . ?
H16I C16F H16J 107.8 . . ?
C16F C17F H17D 109.5 . . ?
C16F C17F H17E 109.5 . . ?
H17D C17F H17E 109.5 . . ?
C16F C17F H17F 109.5 . . ?
H17D C17F H17F 109.5 . . ?
H17E C17F H17F 109.5 . . ?
N2A C13A C14A 114.3(10) . . ?
N2A C13A H13I 108.7 . . ?
C14A C13A H13I 108.7 . . ?
N2A C13A H13J 108.7 . . ?
C14A C13A H13J 108.7 . . ?
H13I C13A H13J 107.6 . . ?
C13A C14A C15A 109.8(12) . . ?
C13A C14A H14H 109.7 . . ?
C15A C14A H14H 109.7 . . ?
C13A C14A H14I 109.7 . . ?
C15A C14A H14I 109.7 . . ?
H14H C14A H14I 108.2 . . ?
C16A C15A C14A 108.3(12) . . ?
C16A C15A H15I 110.0 . . ?
C14A C15A H15I 110.0 . . ?
C16A C15A H15J 110.0 . . ?
C14A C15A H15J 110.0 . . ?
H15I C15A H15J 108.4 . . ?
C17A C16A C15A 109.8(13) . . ?
C17A C16A H16K 109.7 . . ?
C15A C16A H16K 109.7 . . ?
C17A C16A H16L 109.7 . . ?
C15A C16A H16L 109.7 . . ?
H16K C16A H16L 108.2 . . ?
C16A C17A H17G 109.5 . . ?
C16A C17A H17H 109.5 . . ?
H17G C17A H17H 109.5 . . ?
C16A C17A H17I 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C15D C14D H14J 110.6 . . ?
C15D C14D H14K 110.6 . . ?
H14J C14D H14K 108.7 . . ?
C16D C15D C14D 107.4(18) . . ?
C16D C15D H15K 110.2 . . ?
C14D C15D H15K 110.2 . . ?
C16D C15D H15L 110.3 . . ?
C14D C15D H15L 110.2 . . ?
H15K C15D H15L 108.5 . . ?
C15D C16D H16M 109.5 . . ?
C15D C16D H16N 109.5 . . ?
H16M C16D H16N 109.5 . . ?
C15D C16D H16O 109.4 . . ?
H16M C16D H16O 109.5 . . ?
H16N C16D H16O 109.5 . . ?
O8 Cl2 O6 108.9(6) . . ?
O8 Cl2 O7 109.7(6) . . ?
O6 Cl2 O7 109.5(6) . . ?
O8 Cl2 O5 109.6(6) . . ?
O6 Cl2 O5 110.8(6) . . ?
O7 Cl2 O5 108.3(6) . . ?
O8' Cl2' O5' 111.4(12) . . ?
O8' Cl2' O7' 111.0(12) . . ?
O5' Cl2' O7' 109.1(12) . . ?
O8' Cl2' O6' 110.1(12) . . ?
O5' Cl2' O6' 107.7(11) . . ?
O7' Cl2' O6' 107.5(11) . . ?
O3 Cl1 O2 110.2(10) . . ?
O3 Cl1 O1 111.4(11) . . ?
O2 Cl1 O1 108.5(10) . . ?
O3 Cl1 O4 108.2(10) . . ?
O2 Cl1 O4 109.3(11) . . ?
O1 Cl1 O4 109.3(11) . . ?
O3' Cl1' O2' 109.3(8) . . ?
O3' Cl1' O1' 108.2(8) . . ?
O2' Cl1' O1' 109.7(8) . . ?
O3' Cl1' O4' 109.1(8) . . ?
O2' Cl1' O4' 109.4(8) . . ?
O1' Cl1' O4' 111.1(8) . . ?
N1A C1A N2A 109.8(8) . . ?
N1A C1A C4A 117.5(7) . . ?
N2A C1A C4A 132.8(9) . . ?
C3A C2A N2A 110.8(8) . . ?
C3A C2A H2AA 124.6 . . ?
N2A C2A H2AA 124.6 . . ?
C2A C3A N1A 105.6(9) . . ?
C2A C3A H3AA 127.2 . . ?
N1A C3A H3AA 127.2 . . ?
N3A C4A C1A 113.3(7) . . ?
N3A C4A H4AA 123.4 . . ?
C1A C4A H4AA 123.4 . . ?
C12A C5A N3A 114.5(6) . . ?
C12A C5A C6A 110.4(6) . . ?
N3A C5A C6A 110.5(6) . . ?
C12A C5A H5AA 107.0 . . ?
N3A C5A H5AA 107.0 . . ?
C6A C5A H5AA 107.0 . . ?
C11A C6A C7A 117.6(8) . . ?
C11A C6A C5A 120.7(7) . . ?
C7A C6A C5A 121.6(7) . . ?
C8A C7A C6A 120.4(9) . . ?
C8A C7A H7AA 119.8 . . ?
C6A C7A H7AA 119.8 . . ?
C9A C8A C7A 120.4(10) . . ?
C9A C8A H8AA 119.8 . . ?
C7A C8A H8AA 119.8 . . ?
C10A C9A C8A 119.7(10) . . ?
C10A C9A H9AA 120.2 . . ?
C8A C9A H9AA 120.2 . . ?
C9A C10A C11A 120.7(10) . . ?
C9A C10A H10A 119.6 . . ?
C11A C10A H10A 119.6 . . ?
C10A C11A C6A 121.1(9) . . ?
C10A C11A H11A 119.4 . . ?
C6A C11A H11A 119.4 . . ?
C5A C12A H12A 109.5 . . ?
C5A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C5A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1B C1B N2B 109.0(8) . . ?
N1B C1B C4B 116.8(7) . . ?
N2B C1B C4B 134.1(8) . . ?
C3B C2B N2B 106.9(8) . . ?
C3B C2B H2BA 126.6 . . ?
N2B C2B H2BA 126.6 . . ?
N1B C3B C2B 109.2(8) . . ?
N1B C3B H3BA 125.4 . . ?
C2B C3B H3BA 125.4 . . ?
N3B C4B C1B 114.0(8) . . ?
N3B C4B H4BA 123.0 . . ?
C1B C4B H4BA 123.0 . . ?
N3B C5B C6B 109.7(6) . . ?
N3B C5B C12B 116.1(6) . . ?
C6B C5B C12B 111.0(6) . . ?
N3B C5B H5BA 106.5 . . ?
C6B C5B H5BA 106.5 . . ?
C12B C5B H5BA 106.5 . . ?
C11B C6B C7B 118.1(8) . . ?
C11B C6B C5B 121.5(7) . . ?
C7B C6B C5B 120.3(7) . . ?
C6B C7B C8B 120.9(8) . . ?
C6B C7B H7BA 119.6 . . ?
C8B C7B H7BA 119.6 . . ?
C9B C8B C7B 120.1(9) . . ?
C9B C8B H8BA 119.9 . . ?
C7B C8B H8BA 119.9 . . ?
C8B C9B C10B 121.1(9) . . ?
C8B C9B H9BA 119.5 . . ?
C10B C9B H9BA 119.5 . . ?
C9B C10B C11B 119.2(9) . . ?
C9B C10B H10B 120.4 . . ?
C11B C10B H10B 120.4 . . ?
C6B C11B C10B 120.5(9) . . ?
C6B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C5B C12B H12D 109.5 . . ?
C5B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C5B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1C C1C N2C 110.8(6) . . ?
N1C C1C C4C 116.9(7) . . ?
N2C C1C C4C 132.3(7) . . ?
N2C C2C C3C 107.7(7) . . ?
N2C C2C H2CA 126.2 . . ?
C3C C2C H2CA 126.2 . . ?
N1C C3C C2C 108.2(7) . . ?
N1C C3C H3CA 125.9 . . ?
C2C C3C H3CA 125.9 . . ?
N3C C4C C1C 114.0(7) . . ?
N3C C4C H4CA 123.0 . . ?
C1C C4C H4CA 123.0 . . ?
N3C C5C C6C 111.3(6) . . ?
N3C C5C C12C 114.0(6) . . ?
C6C C5C C12C 110.3(6) . . ?
N3C C5C H5CA 107.0 . . ?
C6C C5C H5CA 107.0 . . ?
C12C C5C H5CA 107.0 . . ?
C11C C6C C7C 118.6(7) . . ?
C11C C6C C5C 119.4(7) . . ?
C7C C6C C5C 122.0(7) . . ?
C8C C7C C6C 120.7(8) . . ?
C8C C7C H7CA 119.7 . . ?
C6C C7C H7CA 119.7 . . ?
C9C C8C C7C 120.2(8) . . ?
C9C C8C H8CA 119.9 . . ?
C7C C8C H8CA 119.9 . . ?
C8C C9C C10C 120.4(8) . . ?
C8C C9C H9CA 119.8 . . ?
C10C C9C H9CA 119.8 . . ?
C9C C10C C11C 119.3(8) . . ?
C9C C10C H10C 120.3 . . ?
C11C C10C H10C 120.3 . . ?
C6C C11C C10C 120.8(8) . . ?
C6C C11C H11C 119.6 . . ?
C10C C11C H11C 119.6 . . ?
C5C C12C H12G 109.5 . . ?
C5C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C5C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
N1A Fe1 N1C 91.2(3) . . ?
N1A Fe1 N1B 92.3(3) . . ?
N1C Fe1 N1B 91.2(3) . . ?
N1A Fe1 N3B 172.8(3) . . ?
N1C Fe1 N3B 92.4(2) . . ?
N1B Fe1 N3B 81.4(3) . . ?
N1A Fe1 N3C 92.5(2) . . ?
N1C Fe1 N3C 81.3(2) . . ?
N1B Fe1 N3C 171.3(3) . . ?
N3B Fe1 N3C 94.2(2) . . ?
N1A Fe1 N3A 81.3(3) . . ?
N1C Fe1 N3A 172.0(3) . . ?
N1B Fe1 N3A 91.8(3) . . ?
N3B Fe1 N3A 95.3(2) . . ?
N3C Fe1 N3A 96.1(2) . . ?
C1A N1A C3A 108.1(7) . . ?
C1A N1A Fe1 112.6(5) . . ?
C3A N1A Fe1 139.3(7) . . ?
C1A N2A C2A 105.7(8) . . ?
C1A N2A C13A 127.2(9) . . ?
C2A N2A C13A 127.0(8) . . ?
C4A N3A C5A 118.1(6) . . ?
C4A N3A Fe1 115.2(5) . . ?
C5A N3A Fe1 126.5(5) . . ?
C1B N1B C3B 107.3(7) . . ?
C1B N1B Fe1 112.2(5) . . ?
C3B N1B Fe1 140.5(6) . . ?
C1B N2B C2B 107.6(8) . . ?
C1B N2B C13B 126.9(9) . . ?
C2B N2B C13B 125.5(9) . . ?
C4B N3B C5B 118.3(7) . . ?
C4B N3B Fe1 115.5(5) . . ?
C5B N3B Fe1 126.0(5) . . ?
C1C N1C C3C 106.7(7) . . ?
C1C N1C Fe1 113.1(5) . . ?
C3C N1C Fe1 140.1(6) . . ?
C1C N2C C2C 106.6(7) . . ?
C1C N2C C13C 127.2(7) . . ?
C2C N2C C13C 126.0(7) . . ?
C4C N3C C5C 119.5(6) . . ?
C4C N3C Fe1 114.7(5) . . ?
C5C N3C Fe1 125.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        24.25
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.084
