# 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_hg193_complex1
_database_code_depnum_ccdc_archive 'CCDC 1425738'
_audit_update_record             
;
2015-12-08 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C312 H408 Br16 Fe16 N40'
_chemical_formula_sum            'C312 H408 Br16 Fe16 N40'
_chemical_formula_weight         6890.94

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_symmetry_Int_Tables_number      110
_symmetry_space_group_name_Hall  'I 4bw -2c'


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

_cell_length_a                   15.8933(5)
_cell_length_b                   15.8933(5)
_cell_length_c                   30.3180(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7658.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13460
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      26.55

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_exptl_absorpt_coefficient_mu    2.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3387
_exptl_absorpt_correction_T_max  0.4594
_exptl_absorpt_process_details   'Spek, 2003'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2THETA'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        'no decay'
_diffrn_reflns_number            12940
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3524
_reflns_number_gt                3135
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1999)'
_computing_publication_material  'PLATON, 1990'

_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)+(0.0273P)²+7.6864P] 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   -0.001(10)
_refine_ls_number_reflns         3524
_refine_ls_number_parameters     224
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Br1 Br -0.54211(3) -0.89158(2) 0.164696(13) 0.02221(10) Uani 1 1 d . . .
Fe1 Fe -0.41313(3) -0.96051(4) 0.192816(19) 0.01584(13) Uani 1 1 d . . .
N1 N -0.30440(19) -0.90832(18) 0.17087(12) 0.0148(7) Uani 1 1 d . . .
N2 N -0.3605(2) -0.9797(2) 0.25275(12) 0.0177(8) Uani 1 1 d . . .
N3 N -0.5000 -1.0000 0.26046(17) 0.0178(11) Uani 1 2 d S . .
C1 C -0.2780(3) -0.9903(3) 0.26085(15) 0.0215(10) Uani 1 1 d . . .
C2 C -0.2191(2) -0.9656(3) 0.22958(14) 0.0201(9) Uani 1 1 d . . .
H2A H -0.1626 -0.9807 0.2360 0.024 Uiso 1 1 calc R . .
C3 C -0.2307(2) -0.9215(2) 0.18964(15) 0.0157(8) Uani 1 1 d . . .
C4 C -0.2454(3) -1.0298(3) 0.30283(16) 0.0301(11) Uani 1 1 d . . .
H4A H -0.2820 -1.0767 0.3113 0.045 Uiso 1 1 calc R . .
H4B H -0.2449 -0.9876 0.3264 0.045 Uiso 1 1 calc R . .
H4C H -0.1881 -1.0506 0.2980 0.045 Uiso 1 1 calc R . .
C5 C -0.1514(2) -0.8889(3) 0.16722(18) 0.0236(9) Uani 1 1 d . . .
H5A H -0.1460 -0.9148 0.1380 0.035 Uiso 1 1 calc R . .
H5B H -0.1022 -0.9031 0.1852 0.035 Uiso 1 1 calc R . .
H5C H -0.1551 -0.8276 0.1640 0.035 Uiso 1 1 calc R . .
C6 C -0.4261(3) -0.9921(2) 0.28262(14) 0.0168(8) Uani 1 1 d . . .
C7 C -0.4252(3) -0.9903(2) 0.32895(15) 0.0188(9) Uani 1 1 d . . .
H7A H -0.3740 -0.9827 0.3447 0.023 Uiso 1 1 calc R . .
C8 C -0.5000 -1.0000 0.3509(2) 0.0183(13) Uani 1 2 d S . .
H8 H -0.5000 -1.0000 0.3823 0.022 Uiso 1 2 calc SR . .
C9 C -0.3070(2) -0.8510(2) 0.13342(14) 0.0154(8) Uani 1 1 d . . .
C10 C -0.2978(2) -0.8808(2) 0.09027(14) 0.0156(8) Uani 1 1 d . . .
C11 C -0.2965(3) -0.8222(3) 0.05602(15) 0.0218(9) Uani 1 1 d . . .
H11A H -0.2908 -0.8415 0.0265 0.026 Uiso 1 1 calc R . .
C12 C -0.3034(3) -0.7371(3) 0.06391(15) 0.0234(9) Uani 1 1 d . . .
H12A H -0.3003 -0.6981 0.0402 0.028 Uiso 1 1 calc R . .
C13 C -0.3149(3) -0.7093(3) 0.10647(15) 0.0220(9) Uani 1 1 d . . .
H13A H -0.3204 -0.6506 0.1117 0.026 Uiso 1 1 calc R . .
C14 C -0.3188(3) -0.7642(3) 0.14203(15) 0.0173(9) Uani 1 1 d . . .
C15 C -0.3341(3) -0.7307(2) 0.18856(16) 0.0236(10) Uani 1 1 d . . .
H15A H -0.3454 -0.7798 0.2083 0.028 Uiso 1 1 calc R . .
C16 C -0.4116(3) -0.6730(3) 0.18980(18) 0.0303(10) Uani 1 1 d . . .
H16A H -0.4009 -0.6228 0.1719 0.045 Uiso 1 1 calc R . .
H16B H -0.4229 -0.6561 0.2203 0.045 Uiso 1 1 calc R . .
H16C H -0.4604 -0.7032 0.1780 0.045 Uiso 1 1 calc R . .
C17 C -0.2563(3) -0.6851(3) 0.20613(17) 0.0307(11) Uani 1 1 d . . .
H17A H -0.2085 -0.7240 0.2066 0.046 Uiso 1 1 calc R . .
H17B H -0.2674 -0.6648 0.2361 0.046 Uiso 1 1 calc R . .
H17C H -0.2432 -0.6372 0.1869 0.046 Uiso 1 1 calc R . .
C18 C -0.2919(3) -0.9736(3) 0.07962(15) 0.0222(10) Uani 1 1 d . . .
H18A H -0.2812 -1.0049 0.1077 0.027 Uiso 1 1 calc R . .
C19 C -0.3762(3) -1.0038(3) 0.0603(2) 0.0373(13) Uani 1 1 d . . .
H19A H -0.3876 -0.9738 0.0328 0.056 Uiso 1 1 calc R . .
H19B H -0.4214 -0.9925 0.0815 0.056 Uiso 1 1 calc R . .
H19C H -0.3732 -1.0644 0.0545 0.056 Uiso 1 1 calc R . .
C20 C -0.2201(3) -0.9929(3) 0.04753(17) 0.0275(11) Uani 1 1 d . . .
H20A H -0.1671 -0.9713 0.0596 0.041 Uiso 1 1 calc R . .
H20B H -0.2315 -0.9659 0.0191 0.041 Uiso 1 1 calc R . .
H20C H -0.2157 -1.0539 0.0434 0.041 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.4756(7) . ?
Br1 Fe1 2.5998(7) 11_324 ?
Fe1 N1 2.029(3) . ?
Fe1 N2 2.024(4) . ?
Fe1 Br1 2.5998(7) 11_324 ?
N1 C3 1.319(5) . ?
N1 C9 1.457(5) . ?
N2 C1 1.345(5) . ?
N2 C6 1.394(5) . ?
N3 C6 1.359(5) 11_324 ?
N3 C6 1.359(5) . ?
C1 C2 1.389(6) . ?
C1 C4 1.511(6) . ?
C2 C3 1.411(6) . ?
C2 H2A 0.9500 . ?
C3 C5 1.523(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.405(6) . ?
C7 C8 1.372(5) . ?
C7 H7A 0.9500 . ?
C8 C7 1.372(5) 11_324 ?
C8 H8 0.9500 . ?
C9 C10 1.399(6) . ?
C9 C14 1.416(5) . ?
C10 C11 1.395(6) . ?
C10 C18 1.513(6) . ?
C11 C12 1.378(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.376(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.528(6) . ?
C15 C17 1.529(6) . ?
C15 C16 1.536(6) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.539(6) . ?
C18 C20 1.531(6) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Br1 Fe1 73.36(2) . 11_324 ?
N1 Fe1 N2 90.25(14) . . ?
N1 Fe1 Br1 114.29(9) . . ?
N2 Fe1 Br1 135.91(10) . . ?
N1 Fe1 Br1 119.68(9) . 11_324 ?
N2 Fe1 Br1 105.71(10) . 11_324 ?
Br1 Fe1 Br1 93.47(2) . 11_324 ?
C3 N1 C9 117.5(3) . . ?
C3 N1 Fe1 123.4(3) . . ?
C9 N1 Fe1 119.2(2) . . ?
C1 N2 C6 126.4(4) . . ?
C1 N2 Fe1 125.8(3) . . ?
C6 N2 Fe1 107.2(3) . . ?
C6 N3 C6 120.8(5) 11_324 . ?
N2 C1 C2 119.8(4) . . ?
N2 C1 C4 122.7(4) . . ?
C2 C1 C4 117.4(4) . . ?
C1 C2 C3 129.7(4) . . ?
C1 C2 H2A 115.2 . . ?
C3 C2 H2A 115.2 . . ?
N1 C3 C2 124.4(4) . . ?
N1 C3 C5 119.2(4) . . ?
C2 C3 C5 116.4(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N2 109.8(4) . . ?
N3 C6 C7 120.3(4) . . ?
N2 C6 C7 129.7(4) . . ?
C8 C7 C6 118.3(4) . . ?
C8 C7 H7A 120.8 . . ?
C6 C7 H7A 120.8 . . ?
C7 C8 C7 121.9(6) . 11_324 ?
C7 C8 H8 119.0 . . ?
C7 C8 H8 119.0 11_324 . ?
C10 C9 C14 121.1(4) . . ?
C10 C9 N1 120.9(3) . . ?
C14 C9 N1 118.0(4) . . ?
C9 C10 C11 118.1(4) . . ?
C9 C10 C18 122.4(4) . . ?
C11 C10 C18 119.4(4) . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 122.2(4) . . ?
C12 C13 H13A 118.9 . . ?
C14 C13 H13A 118.9 . . ?
C13 C14 C9 117.6(4) . . ?
C13 C14 C15 120.3(3) . . ?
C9 C14 C15 122.1(4) . . ?
C17 C15 C14 111.0(4) . . ?
C17 C15 C16 110.9(4) . . ?
C14 C15 C16 111.0(4) . . ?
C17 C15 H15A 107.9 . . ?
C14 C15 H15A 107.9 . . ?
C16 C15 H15A 107.9 . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C19 109.4(4) . . ?
C10 C18 C20 112.2(4) . . ?
C19 C18 C20 110.2(4) . . ?
C10 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C20 C18 H18A 108.3 . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 Br1 Fe1 N1 161.48(11) 11_324 . . . ?
Fe1 Br1 Fe1 N2 -80.30(14) 11_324 . . . ?
Fe1 Br1 Fe1 Br1 36.62(3) 11_324 . . 11_324 ?
N2 Fe1 N1 C3 20.8(3) . . . . ?
Br1 Fe1 N1 C3 163.0(3) . . . . ?
Br1 Fe1 N1 C3 -87.5(3) 11_324 . . . ?
N2 Fe1 N1 C9 -157.0(3) . . . . ?
Br1 Fe1 N1 C9 -14.9(3) . . . . ?
Br1 Fe1 N1 C9 94.6(3) 11_324 . . . ?
N1 Fe1 N2 C1 -27.0(3) . . . . ?
Br1 Fe1 N2 C1 -153.6(3) . . . . ?
Br1 Fe1 N2 C1 94.1(3) 11_324 . . . ?
N1 Fe1 N2 C6 161.4(3) . . . . ?
Br1 Fe1 N2 C6 34.9(3) . . . . ?
Br1 Fe1 N2 C6 -77.5(2) 11_324 . . . ?
C6 N2 C1 C2 -172.0(4) . . . . ?
Fe1 N2 C1 C2 18.0(6) . . . . ?
C6 N2 C1 C4 9.0(7) . . . . ?
Fe1 N2 C1 C4 -161.0(3) . . . . ?
N2 C1 C2 C3 6.8(7) . . . . ?
C4 C1 C2 C3 -174.2(4) . . . . ?
C9 N1 C3 C2 170.9(4) . . . . ?
Fe1 N1 C3 C2 -7.0(5) . . . . ?
C9 N1 C3 C5 -10.1(5) . . . . ?
Fe1 N1 C3 C5 172.0(3) . . . . ?
C1 C2 C3 N1 -12.8(7) . . . . ?
C1 C2 C3 C5 168.2(4) . . . . ?
C6 N3 C6 N2 -176.3(3) 11_324 . . . ?
C6 N3 C6 C7 -1.2(3) 11_324 . . . ?
C1 N2 C6 N3 -162.1(3) . . . . ?
Fe1 N2 C6 N3 9.4(3) . . . . ?
C1 N2 C6 C7 23.4(7) . . . . ?
Fe1 N2 C6 C7 -165.1(4) . . . . ?
N3 C6 C7 C8 2.4(5) . . . . ?
N2 C6 C7 C8 176.4(3) . . . . ?
C6 C7 C8 C7 -1.2(3) . . . 11_324 ?
C3 N1 C9 C10 91.5(5) . . . . ?
Fe1 N1 C9 C10 -90.6(4) . . . . ?
C3 N1 C9 C14 -88.3(4) . . . . ?
Fe1 N1 C9 C14 89.7(4) . . . . ?
C14 C9 C10 C11 3.0(6) . . . . ?
N1 C9 C10 C11 -176.8(3) . . . . ?
C14 C9 C10 C18 -175.1(4) . . . . ?
N1 C9 C10 C18 5.2(6) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C18 C10 C11 C12 178.7(4) . . . . ?
C10 C11 C12 C13 -2.4(6) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C13 C14 C9 2.6(6) . . . . ?
C12 C13 C14 C15 -178.3(4) . . . . ?
C10 C9 C14 C13 -4.5(6) . . . . ?
N1 C9 C14 C13 175.3(4) . . . . ?
C10 C9 C14 C15 176.4(4) . . . . ?
N1 C9 C14 C15 -3.8(6) . . . . ?
C13 C14 C15 C17 -72.3(5) . . . . ?
C9 C14 C15 C17 106.7(5) . . . . ?
C13 C14 C15 C16 51.6(5) . . . . ?
C9 C14 C15 C16 -129.4(4) . . . . ?
C9 C10 C18 C19 103.9(5) . . . . ?
C11 C10 C18 C19 -74.1(5) . . . . ?
C9 C10 C18 C20 -133.5(4) . . . . ?
C11 C10 C18 C20 48.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_hg288O_complex3
_database_code_depnum_ccdc_archive 'CCDC 1425739'
_audit_update_record             
;
2015-12-08 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H104 Fe4 N10 O'
_chemical_formula_sum            'C78 H104 Fe4 N10 O'
_chemical_formula_weight         1421.11

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'
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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   27.552(3)
_cell_length_b                   14.7337(13)
_cell_length_c                   20.407(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.459(8)
_cell_angle_gamma                90.00
_cell_volume                     7140.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2864
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      26.84

_exptl_crystal_description       fragment
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3016
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7970
_exptl_absorpt_correction_T_max  0.9050
_exptl_absorpt_process_details   'Spek, 2003'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS2theta'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        'no decay'
_diffrn_reflns_number            27553
_diffrn_reflns_av_R_equivalents  0.1580
_diffrn_reflns_av_sigmaI/netI    0.1344
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         26.82
_reflns_number_total             7541
_reflns_number_gt                4511
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1999)'
_computing_publication_material  'PLATON, 1990'

_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)+(0.0517P)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_number_reflns         7541
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_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 -0.06048(3) 0.45665(4) 0.25754(3) 0.01863(17) Uani 1 1 d . . .
Fe2 Fe -0.06927(3) 0.26811(5) 0.24219(3) 0.01794(16) Uani 1 1 d . . .
H1 H -0.092(2) 0.365(3) 0.195(2) 0.022 Uiso 1 1 d . . .
O1 O 0.0000 0.4773(4) 0.2500 0.0312(12) Uani 1 2 d S . .
N1 N -0.11989(17) 0.5461(3) 0.24290(19) 0.0200(8) Uani 1 1 d . . .
N2 N -0.05426(17) 0.4049(3) 0.3548(2) 0.0211(9) Uani 1 1 d . . .
N3 N 0.00108(16) 0.2901(3) 0.35260(19) 0.0180(8) Uani 1 1 d . . .
N4 N 0.05842(17) 0.1902(3) 0.33125(19) 0.0183(8) Uani 1 1 d . . .
N5 N 0.12285(17) 0.1726(3) 0.2552(2) 0.0211(9) Uani 1 1 d . . .
C1 C -0.0058(2) 0.3525(3) 0.3960(2) 0.0171(9) Uani 1 1 d . . .
C2 C -0.0878(2) 0.4279(3) 0.3823(2) 0.0206(10) Uani 1 1 d . . .
C3 C -0.1328(2) 0.4871(3) 0.3442(3) 0.0239(11) Uani 1 1 d . . .
H3 H -0.1580 0.4889 0.3630 0.029 Uiso 1 1 calc R . .
C4 C -0.1471(2) 0.5453(3) 0.2817(2) 0.0221(10) Uani 1 1 d . . .
C5 C -0.1287(2) 0.6241(3) 0.1955(2) 0.0230(11) Uani 1 1 d . . .
C6 C -0.1604(2) 0.6170(3) 0.1153(3) 0.0251(11) Uani 1 1 d . . .
C7 C -0.1885(2) 0.5291(4) 0.0757(3) 0.0284(12) Uani 1 1 d . . .
H7 H -0.1854 0.4857 0.1153 0.034 Uiso 1 1 calc R . .
C8 C -0.1591(3) 0.4866(4) 0.0375(3) 0.0393(14) Uani 1 1 d . . .
H8A H -0.1646 0.5249 -0.0051 0.059 Uiso 1 1 calc R . .
H8B H -0.1748 0.4262 0.0185 0.059 Uiso 1 1 calc R . .
H8C H -0.1187 0.4812 0.0743 0.059 Uiso 1 1 calc R . .
C9 C -0.2514(2) 0.5431(5) 0.0181(3) 0.0420(14) Uani 1 1 d . . .
H9A H -0.2703 0.5653 0.0447 0.063 Uiso 1 1 calc R . .
H9B H -0.2682 0.4853 -0.0068 0.063 Uiso 1 1 calc R . .
H9C H -0.2557 0.5876 -0.0202 0.063 Uiso 1 1 calc R . .
C10 C -0.1646(2) 0.6928(4) 0.0729(3) 0.0351(13) Uani 1 1 d . . .
H10 H -0.1847 0.6885 0.0190 0.042 Uiso 1 1 calc R . .
C11 C -0.1405(3) 0.7740(4) 0.1062(3) 0.0377(14) Uani 1 1 d . . .
H11 H -0.1457 0.8256 0.0755 0.045 Uiso 1 1 calc R . .
C12 C -0.1087(3) 0.7811(4) 0.1849(3) 0.0361(13) Uani 1 1 d . . .
H12 H -0.0907 0.8368 0.2078 0.043 Uiso 1 1 calc R . .
C13 C -0.1031(2) 0.7065(4) 0.2302(3) 0.0270(11) Uani 1 1 d . . .
C14 C -0.0657(2) 0.7149(3) 0.3167(2) 0.0279(12) Uani 1 1 d . . .
H14 H -0.0752 0.6637 0.3404 0.034 Uiso 1 1 calc R . .
C15 C -0.0040(2) 0.7065(5) 0.3408(3) 0.0402(15) Uani 1 1 d . . .
H15A H 0.0025 0.6478 0.3239 0.060 Uiso 1 1 calc R . .
H15B H 0.0192 0.7106 0.3963 0.060 Uiso 1 1 calc R . .
H15C H 0.0063 0.7555 0.3176 0.060 Uiso 1 1 calc R . .
C16 C -0.0765(3) 0.8037(4) 0.3460(3) 0.0358(13) Uani 1 1 d . . .
H16A H -0.0617 0.8546 0.3305 0.054 Uiso 1 1 calc R . .
H16B H -0.0577 0.8018 0.4016 0.054 Uiso 1 1 calc R . .
H16C H -0.1171 0.8117 0.3246 0.054 Uiso 1 1 calc R . .
C17 C -0.1948(2) 0.6099(4) 0.2610(3) 0.0281(11) Uani 1 1 d . . .
H17A H -0.1797 0.6704 0.2811 0.042 Uiso 1 1 calc R . .
H17B H -0.2173 0.5886 0.2829 0.042 Uiso 1 1 calc R . .
H17C H -0.2186 0.6131 0.2056 0.042 Uiso 1 1 calc R . .
C18 C -0.0798(2) 0.3863(3) 0.4554(2) 0.0253(11) Uani 1 1 d . . .
H18A H -0.0633 0.3257 0.4622 0.038 Uiso 1 1 calc R . .
H18B H -0.1164 0.3816 0.4524 0.038 Uiso 1 1 calc R . .
H18C H -0.0546 0.4248 0.4986 0.038 Uiso 1 1 calc R . .
C19 C 0.0353(2) 0.3649(3) 0.4721(2) 0.0219(10) Uani 1 1 d . . .
H19 H 0.0306 0.4097 0.5019 0.026 Uiso 1 1 calc R . .
C20 C 0.0827(2) 0.3112(4) 0.5036(2) 0.0248(11) Uani 1 1 d . . .
H20 H 0.1102 0.3173 0.5559 0.030 Uiso 1 1 calc R . .
C21 C 0.0905(2) 0.2485(3) 0.4592(2) 0.0236(11) Uani 1 1 d . . .
H21 H 0.1230 0.2108 0.4804 0.028 Uiso 1 1 calc R . .
C22 C 0.0490(2) 0.2422(3) 0.3820(2) 0.0208(10) Uani 1 1 d . . .
C23 C 0.0689(2) 0.1016(3) 0.3426(2) 0.0227(10) Uani 1 1 d . . .
C24 C 0.0994(2) 0.0548(3) 0.3167(2) 0.0241(11) Uani 1 1 d . . .
H24 H 0.1003 -0.0092 0.3226 0.029 Uiso 1 1 calc R . .
C25 C 0.1293(2) 0.0890(3) 0.2826(2) 0.0209(10) Uani 1 1 d . . .
C26 C 0.1544(2) 0.2012(3) 0.2199(2) 0.0210(10) Uani 1 1 d . . .
C27 C 0.1382(2) 0.1695(3) 0.1458(3) 0.0247(11) Uani 1 1 d . . .
C28 C 0.0931(2) 0.0971(4) 0.1047(3) 0.0295(12) Uani 1 1 d . . .
H28 H 0.0799 0.0766 0.1397 0.035 Uiso 1 1 calc R . .
C29 C 0.1177(3) 0.0138(4) 0.0853(3) 0.0368(14) Uani 1 1 d . . .
H29A H 0.0891 -0.0341 0.0636 0.055 Uiso 1 1 calc R . .
H29B H 0.1507 -0.0087 0.1317 0.055 Uiso 1 1 calc R . .
H29C H 0.1288 0.0314 0.0485 0.055 Uiso 1 1 calc R . .
C30 C 0.0426(2) 0.1335(4) 0.0329(3) 0.0302(11) Uani 1 1 d . . .
H30A H 0.0245 0.1815 0.0462 0.045 Uiso 1 1 calc R . .
H30B H 0.0157 0.0842 0.0068 0.045 Uiso 1 1 calc R . .
H30C H 0.0551 0.1582 -0.0008 0.045 Uiso 1 1 calc R . .
C31 C 0.1670(2) 0.2028(4) 0.1113(3) 0.0328(13) Uani 1 1 d . . .
H31 H 0.1570 0.1817 0.0620 0.039 Uiso 1 1 calc R . .
C32 C 0.2100(2) 0.2658(4) 0.1468(3) 0.0357(13) Uani 1 1 d . . .
H32 H 0.2284 0.2891 0.1216 0.043 Uiso 1 1 calc R . .
C33 C 0.2257(2) 0.2946(4) 0.2197(3) 0.0298(12) Uani 1 1 d . . .
H33 H 0.2551 0.3379 0.2440 0.036 Uiso 1 1 calc R . .
C34 C 0.1996(2) 0.2619(3) 0.2587(3) 0.0248(10) Uani 1 1 d . . .
C35 C 0.2205(2) 0.2902(4) 0.3404(3) 0.0307(12) Uani 1 1 d . . .
H35 H 0.1870 0.3096 0.3437 0.037 Uiso 1 1 calc R . .
C36 C 0.2485(2) 0.2114(4) 0.3961(3) 0.0349(13) Uani 1 1 d . . .
H36A H 0.2208 0.1633 0.3847 0.052 Uiso 1 1 calc R . .
H36B H 0.2630 0.2331 0.4482 0.052 Uiso 1 1 calc R . .
H36C H 0.2797 0.1876 0.3911 0.052 Uiso 1 1 calc R . .
C37 C 0.2618(3) 0.3695(4) 0.3671(3) 0.0425(14) Uani 1 1 d . . .
H37A H 0.2963 0.3509 0.3682 0.064 Uiso 1 1 calc R . .
H37B H 0.2708 0.3880 0.4182 0.064 Uiso 1 1 calc R . .
H37C H 0.2447 0.4207 0.3320 0.064 Uiso 1 1 calc R . .
C38 C 0.1707(2) 0.0232(3) 0.2813(3) 0.0287(12) Uani 1 1 d . . .
H38A H 0.1931 0.0543 0.2630 0.043 Uiso 1 1 calc R . .
H38B H 0.1503 -0.0274 0.2473 0.043 Uiso 1 1 calc R . .
H38C H 0.1958 0.0001 0.3328 0.043 Uiso 1 1 calc R . .
C39 C 0.0444(3) 0.0480(4) 0.3820(3) 0.0330(13) Uani 1 1 d . . .
H39A H 0.0573 0.0738 0.4325 0.050 Uiso 1 1 calc R . .
H39B H 0.0567 -0.0154 0.3873 0.050 Uiso 1 1 calc R . .
H39C H 0.0032 0.0506 0.3519 0.050 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.7756(12) . ?
Fe1 N1 2.003(4) . ?
Fe1 N2 2.051(3) . ?
Fe1 Fe2 2.7921(10) . ?
Fe1 H1 1.75(5) . ?
Fe2 N4 2.027(3) 2 ?
Fe2 N5 2.060(4) 2 ?
Fe2 N3 2.124(4) . ?
Fe2 H1 1.66(5) . ?
O1 Fe1 1.7755(12) 2 ?
N1 C4 1.338(6) . ?
N1 C5 1.441(6) . ?
N2 C2 1.346(6) . ?
N2 C1 1.395(6) . ?
N3 C22 1.342(6) . ?
N3 C1 1.354(5) . ?
N4 C23 1.331(6) . ?
N4 C22 1.413(5) . ?
N4 Fe2 2.027(4) 2 ?
N5 C25 1.326(6) . ?
N5 C26 1.446(6) . ?
N5 Fe2 2.060(4) 2 ?
C1 C19 1.395(6) . ?
C2 C3 1.386(7) . ?
C2 C18 1.521(6) . ?
C3 C4 1.416(6) . ?
C3 H3 0.9500 . ?
C4 C17 1.501(7) . ?
C5 C13 1.401(7) . ?
C5 C6 1.417(6) . ?
C6 C10 1.381(7) . ?
C6 C7 1.515(7) . ?
C7 C8 1.515(7) . ?
C7 C9 1.537(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.370(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.533(6) . ?
C14 C15 1.518(8) . ?
C14 C16 1.529(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.376(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(6) . ?
C21 H21 0.9500 . ?
C23 C24 1.381(7) . ?
C23 C39 1.511(6) . ?
C24 C25 1.415(6) . ?
C24 H24 0.9500 . ?
C25 C38 1.507(7) . ?
C26 C34 1.407(7) . ?
C26 C27 1.420(6) . ?
C27 C31 1.391(7) . ?
C27 C28 1.527(7) . ?
C28 C30 1.518(7) . ?
C28 C29 1.546(7) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.385(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.521(7) . ?
C35 C37 1.526(8) . ?
C35 C36 1.532(8) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 127.3(2) . . ?
O1 Fe1 N2 121.73(13) . . ?
N1 Fe1 N2 92.88(15) . . ?
O1 Fe1 Fe2 101.09(17) . . ?
N1 Fe1 Fe2 128.34(12) . . ?
N2 Fe1 Fe2 72.45(11) . . ?
O1 Fe1 H1 101.8(15) . . ?
N1 Fe1 H1 109.6(16) . . ?
N2 Fe1 H1 100.8(14) . . ?
Fe2 Fe1 H1 34.0(15) . . ?
N4 Fe2 N5 90.43(15) 2 2 ?
N4 Fe2 N3 118.26(15) 2 . ?
N5 Fe2 N3 110.96(14) 2 . ?
N4 Fe2 Fe1 127.58(11) 2 . ?
N5 Fe2 Fe1 134.40(12) 2 . ?
N3 Fe2 Fe1 75.44(11) . . ?
N4 Fe2 H1 102.1(15) 2 . ?
N5 Fe2 H1 122.9(16) 2 . ?
N3 Fe2 H1 110.9(16) . . ?
Fe1 Fe2 H1 36.3(16) . . ?
Fe1 O1 Fe1 160.3(3) 2 . ?
C4 N1 C5 116.7(4) . . ?
C4 N1 Fe1 124.5(3) . . ?
C5 N1 Fe1 118.2(3) . . ?
C2 N2 C1 122.6(4) . . ?
C2 N2 Fe1 124.8(3) . . ?
C1 N2 Fe1 111.9(3) . . ?
C22 N3 C1 119.9(4) . . ?
C22 N3 Fe2 123.8(3) . . ?
C1 N3 Fe2 116.2(3) . . ?
C23 N4 C22 120.6(4) . . ?
C23 N4 Fe2 125.7(3) . 2 ?
C22 N4 Fe2 112.6(3) . 2 ?
C25 N5 C26 119.6(4) . . ?
C25 N5 Fe2 124.7(3) . 2 ?
C26 N5 Fe2 115.7(3) . 2 ?
N3 C1 C19 120.9(4) . . ?
N3 C1 N2 113.0(4) . . ?
C19 C1 N2 125.9(4) . . ?
N2 C2 C3 122.2(4) . . ?
N2 C2 C18 121.2(4) . . ?
C3 C2 C18 116.6(4) . . ?
C2 C3 C4 130.3(4) . . ?
C2 C3 H3 114.8 . . ?
C4 C3 H3 114.8 . . ?
N1 C4 C3 123.7(4) . . ?
N1 C4 C17 120.1(4) . . ?
C3 C4 C17 116.2(4) . . ?
C13 C5 C6 120.4(4) . . ?
C13 C5 N1 118.8(4) . . ?
C6 C5 N1 120.8(4) . . ?
C10 C6 C5 118.1(5) . . ?
C10 C6 C7 119.9(4) . . ?
C5 C6 C7 121.9(4) . . ?
C8 C7 C6 111.5(4) . . ?
C8 C7 C9 110.6(4) . . ?
C6 C7 C9 111.4(5) . . ?
C8 C7 H7 107.7 . . ?
C6 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 121.9(4) . . ?
C11 C10 H10 119.0 . . ?
C6 C10 H10 119.0 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C5 119.3(4) . . ?
C12 C13 C14 118.9(5) . . ?
C5 C13 C14 121.7(4) . . ?
C15 C14 C16 110.6(5) . . ?
C15 C14 C13 110.8(4) . . ?
C16 C14 C13 111.6(4) . . ?
C15 C14 H14 107.9 . . ?
C16 C14 H14 107.9 . . ?
C13 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C1 119.1(4) . . ?
C20 C19 H19 120.4 . . ?
C1 C19 H19 120.4 . . ?
C19 C20 C21 120.3(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 118.0(4) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
N3 C22 C21 121.5(4) . . ?
N3 C22 N4 117.6(4) . . ?
C21 C22 N4 120.7(4) . . ?
N4 C23 C24 122.9(4) . . ?
N4 C23 C39 119.3(4) . . ?
C24 C23 C39 117.7(4) . . ?
C23 C24 C25 129.0(5) . . ?
C23 C24 H24 115.5 . . ?
C25 C24 H24 115.5 . . ?
N5 C25 C24 123.3(4) . . ?
N5 C25 C38 122.1(4) . . ?
C24 C25 C38 114.6(4) . . ?
C34 C26 C27 121.2(4) . . ?
C34 C26 N5 119.3(4) . . ?
C27 C26 N5 119.4(4) . . ?
C31 C27 C26 118.1(5) . . ?
C31 C27 C28 118.8(4) . . ?
C26 C27 C28 122.9(4) . . ?
C30 C28 C27 112.1(4) . . ?
C30 C28 C29 109.8(4) . . ?
C27 C28 C29 110.8(4) . . ?
C30 C28 H28 108.0 . . ?
C27 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C27 121.8(5) . . ?
C32 C31 H31 119.1 . . ?
C27 C31 H31 119.1 . . ?
C31 C32 C33 119.0(4) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 122.1(5) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C26 117.6(4) . . ?
C33 C34 C35 120.7(5) . . ?
C26 C34 C35 121.7(4) . . ?
C34 C35 C37 113.6(4) . . ?
C34 C35 C36 112.0(4) . . ?
C37 C35 C36 108.1(5) . . ?
C34 C35 H35 107.6 . . ?
C37 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C38 H38A 109.5 . . ?
C25 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C25 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C39 H39A 109.5 . . ?
C23 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C23 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.82
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_hg334_complex5'
_database_code_depnum_ccdc_archive 'CCDC 1425740'
_audit_update_record             
;
2015-12-08 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H57 Fe2 N5 O4'
_chemical_formula_sum            'C43 H57 Fe2 N5 O4'
_chemical_formula_weight         819.64

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9225(13)
_cell_length_b                   12.8497(18)
_cell_length_c                   14.4515(15)
_cell_angle_alpha                80.894(5)
_cell_angle_beta                 73.815(4)
_cell_angle_gamma                78.882(7)
_cell_volume                     2073.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.05

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9027
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_process_details   'Bruker SAINT '

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40241
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.15
_reflns_number_total             7390
_reflns_number_gt                5964
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1999)'
_computing_publication_material  'PLATON, 1990'

_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)+(0.0454P)²+1.8946P] 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         7390
_refine_ls_number_parameters     501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Fe1 Fe 0.24060(3) 0.18276(3) 0.38733(2) 0.02375(11) Uani 1 1 d . . .
Fe2 Fe 0.23065(3) 0.17695(3) 0.15025(3) 0.02404(11) Uani 1 1 d . . .
O2 O 0.08877(18) 0.27454(15) 0.20652(13) 0.0392(5) Uani 1 1 d . . .
O1 O 0.08004(17) 0.25893(15) 0.36374(13) 0.0338(4) Uani 1 1 d . . .
O4 O 0.39093(19) 0.20461(19) 0.29054(14) 0.0460(5) Uani 1 1 d . . .
O3 O 0.3861(2) 0.22792(19) 0.13672(15) 0.0523(6) Uani 1 1 d . . .
N1 N 0.26382(18) 0.01767(16) 0.17464(14) 0.0223(4) Uani 1 1 d . . .
N5 N 0.22730(17) 0.17672(16) 0.01072(14) 0.0218(4) Uani 1 1 d . . .
N4 N 0.26060(18) 0.26182(17) 0.49337(14) 0.0245(5) Uani 1 1 d . . .
N2 N 0.21751(18) 0.02766(16) 0.34006(14) 0.0230(5) Uani 1 1 d . . .
N3 N 0.17749(18) 0.06773(17) 0.49188(14) 0.0252(5) Uani 1 1 d . . .
C30 C 0.2126(2) 0.3631(2) -0.06432(17) 0.0253(6) Uani 1 1 d . . .
C37 C 0.0521(2) 0.2624(2) -0.04625(17) 0.0264(6) Uani 1 1 d . . .
C29 C 0.1644(2) 0.2682(2) -0.03618(17) 0.0230(5) Uani 1 1 d . . .
C6 C 0.1435(2) 0.0680(2) 0.58880(18) 0.0297(6) Uani 1 1 d . . .
C10 C 0.4602(2) 0.2964(2) 0.47520(19) 0.0326(6) Uani 1 1 d . . .
C34 C 0.1455(2) 0.4518(2) -0.10255(18) 0.0303(6) Uani 1 1 d . . .
H34 H 0.1770 0.5166 -0.1225 0.036 Uiso 1 1 calc R . .
C8 C 0.2113(2) 0.2436(2) 0.58757(18) 0.0284(6) Uani 1 1 d . . .
C36 C -0.0105(2) 0.3546(2) -0.08461(19) 0.0319(6) Uani 1 1 d . . .
H36 H -0.0868 0.3523 -0.0918 0.038 Uiso 1 1 calc R . .
C9 C 0.3470(2) 0.3329(2) 0.46130(18) 0.0272(6) Uani 1 1 d . . .
C7 C 0.1529(2) 0.1551(2) 0.62988(18) 0.0329(6) Uani 1 1 d . . .
H7 H 0.1141 0.1556 0.6969 0.039 Uiso 1 1 calc R . .
C31 C 0.3321(2) 0.3727(2) -0.05231(19) 0.0282(6) Uani 1 1 d . . .
H31 H 0.3663 0.3017 -0.0237 0.034 Uiso 1 1 calc R . .
C35 C 0.0349(2) 0.4481(2) -0.11217(19) 0.0332(7) Uani 1 1 d . . .
H35 H -0.0096 0.5099 -0.1377 0.040 Uiso 1 1 calc R . .
C28 C 0.2899(2) 0.0981(2) -0.03924(18) 0.0241(5) Uani 1 1 d . . .
C41 C 0.3065(3) 0.1068(2) -0.14773(19) 0.0350(7) Uani 1 1 d . . .
H41A H 0.2328 0.0984 -0.1612 0.053 Uiso 1 1 calc R . .
H41B H 0.3700 0.0507 -0.1750 0.053 Uiso 1 1 calc R . .
H41C H 0.3274 0.1768 -0.1772 0.053 Uiso 1 1 calc R . .
C17 C 0.3196(3) 0.4323(2) 0.41021(19) 0.0370(7) Uani 1 1 d . . .
C21 C 0.2210(3) 0.3167(2) 0.65646(19) 0.0360(7) Uani 1 1 d . . .
H21A H 0.2979 0.2964 0.6718 0.054 Uiso 1 1 calc R . .
H21B H 0.1577 0.3105 0.7163 0.054 Uiso 1 1 calc R . .
H21C H 0.2136 0.3906 0.6260 0.054 Uiso 1 1 calc R . .
C23 C 0.1277(2) -0.1042(2) 0.4603(2) 0.0317(6) Uani 1 1 d . . .
H23 H 0.0951 -0.1289 0.5261 0.038 Uiso 1 1 calc R . .
C11 C 0.4942(3) 0.1867(2) 0.5243(2) 0.0402(7) Uani 1 1 d . . .
H11 H 0.4208 0.1538 0.5517 0.048 Uiso 1 1 calc R . .
C27 C 0.3448(2) 0.0024(2) 0.00399(18) 0.0246(5) Uani 1 1 d . . .
H27 H 0.4014 -0.0409 -0.0403 0.030 Uiso 1 1 calc R . .
C5 C 0.1720(2) -0.0081(2) 0.43562(18) 0.0257(6) Uani 1 1 d . . .
C22 C 0.0958(3) -0.0244(2) 0.65710(19) 0.0377(7) Uani 1 1 d . . .
H22A H 0.0226 -0.0351 0.6442 0.057 Uiso 1 1 calc R . .
H22B H 0.0794 -0.0088 0.7242 0.057 Uiso 1 1 calc R . .
H22C H 0.1544 -0.0893 0.6472 0.057 Uiso 1 1 calc R . .
C26 C 0.3290(2) -0.0381(2) 0.10068(19) 0.0251(6) Uani 1 1 d . . .
C38 C -0.0042(2) 0.1624(2) -0.01353(19) 0.0325(6) Uani 1 1 d . . .
H38 H 0.0607 0.1008 -0.0104 0.039 Uiso 1 1 calc R . .
C1 C 0.0348(2) 0.2847(2) 0.29347(19) 0.0294(6) Uani 1 1 d . . .
C2 C 0.4347(3) 0.2287(2) 0.20246(19) 0.0342(7) Uani 1 1 d . . .
C4 C 0.2238(2) -0.03082(19) 0.26950(18) 0.0233(5) Uani 1 1 d . . .
C18 C 0.1974(3) 0.4717(2) 0.3954(2) 0.0463(8) Uani 1 1 d . . .
H18 H 0.1534 0.4096 0.4138 0.056 Uiso 1 1 calc R . .
C16 C 0.4094(4) 0.4948(3) 0.3755(2) 0.0505(9) Uani 1 1 d . . .
H16 H 0.3929 0.5630 0.3413 0.061 Uiso 1 1 calc R . .
C14 C 0.5461(3) 0.3630(3) 0.4380(2) 0.0462(8) Uani 1 1 d . . .
H14 H 0.6234 0.3397 0.4469 0.055 Uiso 1 1 calc R . .
C32 C 0.3198(3) 0.4546(2) 0.0179(2) 0.0402(7) Uani 1 1 d . . .
H32A H 0.2918 0.5259 -0.0107 0.060 Uiso 1 1 calc R . .
H32B H 0.3969 0.4539 0.0300 0.060 Uiso 1 1 calc R . .
H32C H 0.2630 0.4362 0.0792 0.060 Uiso 1 1 calc R . .
C25 C 0.1811(2) -0.1282(2) 0.2908(2) 0.0291(6) Uani 1 1 d . . .
H25 H 0.1855 -0.1697 0.2407 0.035 Uiso 1 1 calc R . .
C42 C 0.3946(3) -0.1489(2) 0.1198(2) 0.0335(6) Uani 1 1 d . . .
H42A H 0.4102 -0.1576 0.1839 0.050 Uiso 1 1 calc R . .
H42B H 0.4697 -0.1592 0.0701 0.050 Uiso 1 1 calc R . .
H42C H 0.3465 -0.2019 0.1177 0.050 Uiso 1 1 calc R . .
C12 C 0.5787(3) 0.1169(3) 0.4493(3) 0.0629(11) Uani 1 1 d . . .
H12A H 0.5398 0.1114 0.3992 0.094 Uiso 1 1 calc R . .
H12B H 0.6001 0.0456 0.4812 0.094 Uiso 1 1 calc R . .
H12C H 0.6503 0.1492 0.4194 0.094 Uiso 1 1 calc R . .
C43 C -0.0943(3) 0.3327(2) 0.3129(2) 0.0403(7) Uani 1 1 d . . .
H43A H -0.1341 0.3128 0.3808 0.060 Uiso 1 1 calc R . .
H43B H -0.1310 0.3058 0.2705 0.060 Uiso 1 1 calc R . .
H43C H -0.1018 0.4106 0.3000 0.060 Uiso 1 1 calc R . .
C39 C -0.0703(3) 0.1409(3) -0.0822(2) 0.0422(7) Uani 1 1 d . . .
H39A H -0.1402 0.1957 -0.0809 0.063 Uiso 1 1 calc R . .
H39B H -0.0950 0.0705 -0.0622 0.063 Uiso 1 1 calc R . .
H39C H -0.0185 0.1425 -0.1482 0.063 Uiso 1 1 calc R . .
C15 C 0.5205(4) 0.4612(3) 0.3890(2) 0.0568(10) Uani 1 1 d . . .
H15 H 0.5796 0.5058 0.3644 0.068 Uiso 1 1 calc R . .
C33 C 0.4178(3) 0.4018(2) -0.1492(2) 0.0405(7) Uani 1 1 d . . .
H33A H 0.4272 0.3476 -0.1926 0.061 Uiso 1 1 calc R . .
H33B H 0.4947 0.4049 -0.1386 0.061 Uiso 1 1 calc R . .
H33C H 0.3865 0.4715 -0.1785 0.061 Uiso 1 1 calc R . .
C13 C 0.5491(3) 0.1895(3) 0.6078(2) 0.0520(9) Uani 1 1 d . . .
H13A H 0.6240 0.2174 0.5821 0.078 Uiso 1 1 calc R . .
H13B H 0.5637 0.1171 0.6402 0.078 Uiso 1 1 calc R . .
H13C H 0.4947 0.2357 0.6543 0.078 Uiso 1 1 calc R . .
C24 C 0.1324(2) -0.1624(2) 0.3867(2) 0.0336(7) Uani 1 1 d . . .
H24 H 0.1015 -0.2276 0.4022 0.040 Uiso 1 1 calc R . .
C3 C 0.5565(3) 0.2597(3) 0.1739(2) 0.0584(10) Uani 1 1 d . . .
H3A H 0.5557 0.3208 0.2072 0.088 Uiso 1 1 calc R . .
H3B H 0.5801 0.2791 0.1037 0.088 Uiso 1 1 calc R . .
H3C H 0.6131 0.1993 0.1924 0.088 Uiso 1 1 calc R . .
C40 C -0.0862(3) 0.1673(3) 0.0881(2) 0.0600(11) Uani 1 1 d . . .
H40A H -0.0411 0.1748 0.1332 0.090 Uiso 1 1 calc R . .
H40B H -0.1210 0.1016 0.1085 0.090 Uiso 1 1 calc R . .
H40C H -0.1493 0.2287 0.0878 0.090 Uiso 1 1 calc R . .
C19 C 0.1982(5) 0.5128(4) 0.2915(3) 0.0922(16) Uani 1 1 d . . .
H19A H 0.2370 0.5763 0.2721 0.138 Uiso 1 1 calc R . .
H19B H 0.1167 0.5313 0.2854 0.138 Uiso 1 1 calc R . .
H19C H 0.2413 0.4574 0.2495 0.138 Uiso 1 1 calc R . .
C20 C 0.1313(4) 0.5552(3) 0.4638(3) 0.0777(13) Uani 1 1 d . . .
H20A H 0.1219 0.5228 0.5311 0.117 Uiso 1 1 calc R . .
H20B H 0.0532 0.5822 0.4521 0.117 Uiso 1 1 calc R . .
H20C H 0.1763 0.6144 0.4523 0.117 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O4 1.980(2) . ?
Fe1 N3 2.030(2) . ?
Fe1 N4 2.056(2) . ?
Fe1 O1 2.0674(19) . ?
Fe1 N2 2.294(2) . ?
Fe2 O2 1.9577(19) . ?
Fe2 N1 2.002(2) . ?
Fe2 N5 2.028(2) . ?
Fe2 O3 2.031(2) . ?
O2 C1 1.257(3) . ?
O1 C1 1.250(3) . ?
O4 C2 1.247(3) . ?
O3 C2 1.246(3) . ?
N1 C26 1.351(3) . ?
N1 C4 1.405(3) . ?
N5 C28 1.319(3) . ?
N5 C29 1.448(3) . ?
N4 C8 1.326(3) . ?
N4 C9 1.440(3) . ?
N2 C4 1.337(3) . ?
N2 C5 1.375(3) . ?
N3 C6 1.346(3) . ?
N3 C5 1.386(3) . ?
C30 C34 1.393(4) . ?
C30 C29 1.401(4) . ?
C30 C31 1.513(4) . ?
C37 C36 1.396(4) . ?
C37 C29 1.403(4) . ?
C37 C38 1.513(4) . ?
C6 C7 1.384(4) . ?
C6 C22 1.511(4) . ?
C10 C14 1.398(4) . ?
C10 C9 1.400(4) . ?
C10 C11 1.510(4) . ?
C34 C35 1.374(4) . ?
C34 H34 0.9500 . ?
C8 C7 1.414(4) . ?
C8 C21 1.513(4) . ?
C36 C35 1.370(4) . ?
C36 H36 0.9500 . ?
C9 C17 1.399(4) . ?
C7 H7 0.9500 . ?
C31 C33 1.525(4) . ?
C31 C32 1.533(4) . ?
C31 H31 1.0000 . ?
C35 H35 0.9500 . ?
C28 C27 1.416(3) . ?
C28 C41 1.513(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C17 C16 1.396(4) . ?
C17 C18 1.510(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.377(4) . ?
C23 C5 1.392(4) . ?
C23 H23 0.9500 . ?
C11 C13 1.531(4) . ?
C11 C12 1.531(5) . ?
C11 H11 1.0000 . ?
C27 C26 1.386(4) . ?
C27 H27 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 C42 1.511(4) . ?
C38 C39 1.513(4) . ?
C38 C40 1.523(4) . ?
C38 H38 1.0000 . ?
C1 C43 1.509(4) . ?
C2 C3 1.508(4) . ?
C4 C25 1.398(4) . ?
C18 C19 1.510(5) . ?
C18 C20 1.525(5) . ?
C18 H18 1.0000 . ?
C16 C15 1.369(5) . ?
C16 H16 0.9500 . ?
C14 C15 1.370(5) . ?
C14 H14 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25 C24 1.381(4) . ?
C25 H25 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C15 H15 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Fe1 N3 137.97(9) . . ?
O4 Fe1 N4 97.78(8) . . ?
N3 Fe1 N4 88.86(8) . . ?
O4 Fe1 O1 120.88(8) . . ?
N3 Fe1 O1 97.37(8) . . ?
N4 Fe1 O1 103.22(8) . . ?
O4 Fe1 N2 97.90(8) . . ?
N3 Fe1 N2 61.83(8) . . ?
N4 Fe1 N2 148.91(8) . . ?
O1 Fe1 N2 91.38(7) . . ?
O2 Fe2 N1 128.80(9) . . ?
O2 Fe2 N5 105.23(8) . . ?
N1 Fe2 N5 93.93(8) . . ?
O2 Fe2 O3 114.99(10) . . ?
N1 Fe2 O3 105.66(9) . . ?
N5 Fe2 O3 103.13(8) . . ?
C1 O2 Fe2 130.69(17) . . ?
C1 O1 Fe1 137.24(19) . . ?
C2 O4 Fe1 143.1(2) . . ?
C2 O3 Fe2 127.22(19) . . ?
C26 N1 C4 122.8(2) . . ?
C26 N1 Fe2 118.75(16) . . ?
C4 N1 Fe2 118.35(16) . . ?
C28 N5 C29 120.2(2) . . ?
C28 N5 Fe2 120.25(16) . . ?
C29 N5 Fe2 119.33(16) . . ?
C8 N4 C9 118.8(2) . . ?
C8 N4 Fe1 125.50(18) . . ?
C9 N4 Fe1 115.26(15) . . ?
C4 N2 C5 120.7(2) . . ?
C4 N2 Fe1 149.81(16) . . ?
C5 N2 Fe1 89.38(15) . . ?
C6 N3 C5 129.6(2) . . ?
C6 N3 Fe1 129.58(19) . . ?
C5 N3 Fe1 100.67(15) . . ?
C34 C30 C29 117.9(2) . . ?
C34 C30 C31 119.5(2) . . ?
C29 C30 C31 122.6(2) . . ?
C36 C37 C29 117.8(2) . . ?
C36 C37 C38 119.6(2) . . ?
C29 C37 C38 122.5(2) . . ?
C30 C29 C37 121.2(2) . . ?
C30 C29 N5 119.6(2) . . ?
C37 C29 N5 119.1(2) . . ?
N3 C6 C7 119.9(2) . . ?
N3 C6 C22 122.9(3) . . ?
C7 C6 C22 117.2(2) . . ?
C14 C10 C9 118.2(3) . . ?
C14 C10 C11 119.0(3) . . ?
C9 C10 C11 122.7(2) . . ?
C35 C34 C30 121.8(3) . . ?
C35 C34 H34 119.1 . . ?
C30 C34 H34 119.1 . . ?
N4 C8 C7 123.5(3) . . ?
N4 C8 C21 120.0(2) . . ?
C7 C8 C21 116.5(2) . . ?
C35 C36 C37 121.8(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C17 C9 C10 121.6(3) . . ?
C17 C9 N4 119.7(2) . . ?
C10 C9 N4 118.5(2) . . ?
C6 C7 C8 130.0(2) . . ?
C6 C7 H7 115.0 . . ?
C8 C7 H7 115.0 . . ?
C30 C31 C33 111.9(2) . . ?
C30 C31 C32 110.9(2) . . ?
C33 C31 C32 110.2(2) . . ?
C30 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C36 C35 C34 119.4(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
N5 C28 C27 122.9(2) . . ?
N5 C28 C41 120.6(2) . . ?
C27 C28 C41 116.5(2) . . ?
C28 C41 H41A 109.5 . . ?
C28 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C28 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C16 C17 C9 117.1(3) . . ?
C16 C17 C18 121.3(3) . . ?
C9 C17 C18 121.6(3) . . ?
C8 C21 H21A 109.5 . . ?
C8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C23 C5 118.2(2) . . ?
C24 C23 H23 120.9 . . ?
C5 C23 H23 120.9 . . ?
C10 C11 C13 112.9(3) . . ?
C10 C11 C12 109.6(3) . . ?
C13 C11 C12 110.6(3) . . ?
C10 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
C26 C27 C28 130.2(2) . . ?
C26 C27 H27 114.9 . . ?
C28 C27 H27 114.9 . . ?
N2 C5 N3 108.0(2) . . ?
N2 C5 C23 120.4(2) . . ?
N3 C5 C23 131.6(2) . . ?
C6 C22 H22A 109.5 . . ?
C6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C26 C27 123.4(2) . . ?
N1 C26 C42 120.9(2) . . ?
C27 C26 C42 115.6(2) . . ?
C37 C38 C39 113.4(2) . . ?
C37 C38 C40 110.5(3) . . ?
C39 C38 C40 110.0(2) . . ?
C37 C38 H38 107.6 . . ?
C39 C38 H38 107.6 . . ?
C40 C38 H38 107.6 . . ?
O1 C1 O2 125.0(3) . . ?
O1 C1 C43 118.4(2) . . ?
O2 C1 C43 116.6(2) . . ?
O3 C2 O4 124.9(3) . . ?
O3 C2 C3 117.9(3) . . ?
O4 C2 C3 117.1(3) . . ?
N2 C4 C25 120.9(2) . . ?
N2 C4 N1 115.3(2) . . ?
C25 C4 N1 123.5(2) . . ?
C19 C18 C17 113.2(3) . . ?
C19 C18 C20 111.5(3) . . ?
C17 C18 C20 110.1(3) . . ?
C19 C18 H18 107.2 . . ?
C17 C18 H18 107.2 . . ?
C20 C18 H18 107.2 . . ?
C15 C16 C17 122.3(3) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C15 C14 C10 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C10 C14 H14 119.5 . . ?
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 . . ?
C24 C25 C4 118.3(3) . . ?
C24 C25 H25 120.9 . . ?
C4 C25 H25 120.9 . . ?
C26 C42 H42A 109.5 . . ?
C26 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C26 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C43 H43A 109.5 . . ?
C1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Fe2 O2 C1 53.3(3) . . . . ?
N5 Fe2 O2 C1 161.3(2) . . . . ?
O3 Fe2 O2 C1 -85.9(3) . . . . ?
O4 Fe1 O1 C1 37.2(3) . . . . ?
N3 Fe1 O1 C1 -124.6(3) . . . . ?
N4 Fe1 O1 C1 144.9(3) . . . . ?
N2 Fe1 O1 C1 -62.8(3) . . . . ?
N3 Fe1 O4 C2 126.5(3) . . . . ?
N4 Fe1 O4 C2 -136.5(4) . . . . ?
O1 Fe1 O4 C2 -26.0(4) . . . . ?
N2 Fe1 O4 C2 70.4(4) . . . . ?
O2 Fe2 O3 C2 75.6(3) . . . . ?
N1 Fe2 O3 C2 -72.4(3) . . . . ?
N5 Fe2 O3 C2 -170.4(3) . . . . ?
O2 Fe2 N1 C26 145.43(17) . . . . ?
N5 Fe2 N1 C26 32.28(19) . . . . ?
O3 Fe2 N1 C26 -72.53(19) . . . . ?
O2 Fe2 N1 C4 -38.1(2) . . . . ?
N5 Fe2 N1 C4 -151.26(17) . . . . ?
O3 Fe2 N1 C4 103.93(18) . . . . ?
O2 Fe2 N5 C28 -160.54(18) . . . . ?
N1 Fe2 N5 C28 -28.50(19) . . . . ?
O3 Fe2 N5 C28 78.6(2) . . . . ?
O2 Fe2 N5 C29 25.12(19) . . . . ?
N1 Fe2 N5 C29 157.16(17) . . . . ?
O3 Fe2 N5 C29 -95.75(18) . . . . ?
O4 Fe1 N4 C8 -154.3(2) . . . . ?
N3 Fe1 N4 C8 -15.9(2) . . . . ?
O1 Fe1 N4 C8 81.4(2) . . . . ?
N2 Fe1 N4 C8 -34.6(3) . . . . ?
O4 Fe1 N4 C9 17.87(19) . . . . ?
N3 Fe1 N4 C9 156.21(18) . . . . ?
O1 Fe1 N4 C9 -106.48(18) . . . . ?
N2 Fe1 N4 C9 137.56(18) . . . . ?
O4 Fe1 N2 C4 -41.3(3) . . . . ?
N3 Fe1 N2 C4 177.8(4) . . . . ?
N4 Fe1 N2 C4 -161.0(3) . . . . ?
O1 Fe1 N2 C4 80.2(3) . . . . ?
O4 Fe1 N2 C5 143.25(14) . . . . ?
N3 Fe1 N2 C5 2.31(13) . . . . ?
N4 Fe1 N2 C5 23.6(2) . . . . ?
O1 Fe1 N2 C5 -95.31(14) . . . . ?
O4 Fe1 N3 C6 112.5(2) . . . . ?
N4 Fe1 N3 C6 12.1(2) . . . . ?
O1 Fe1 N3 C6 -91.1(2) . . . . ?
N2 Fe1 N3 C6 -178.7(2) . . . . ?
O4 Fe1 N3 C5 -71.15(19) . . . . ?
N4 Fe1 N3 C5 -171.54(15) . . . . ?
O1 Fe1 N3 C5 85.28(15) . . . . ?
N2 Fe1 N3 C5 -2.34(14) . . . . ?
C34 C30 C29 C37 0.1(4) . . . . ?
C31 C30 C29 C37 178.5(2) . . . . ?
C34 C30 C29 N5 -175.3(2) . . . . ?
C31 C30 C29 N5 3.2(4) . . . . ?
C36 C37 C29 C30 -0.5(4) . . . . ?
C38 C37 C29 C30 -177.9(2) . . . . ?
C36 C37 C29 N5 174.9(2) . . . . ?
C38 C37 C29 N5 -2.5(4) . . . . ?
C28 N5 C29 C30 -100.8(3) . . . . ?
Fe2 N5 C29 C30 73.5(3) . . . . ?
C28 N5 C29 C37 83.7(3) . . . . ?
Fe2 N5 C29 C37 -102.0(2) . . . . ?
C5 N3 C6 C7 -177.4(2) . . . . ?
Fe1 N3 C6 C7 -2.0(4) . . . . ?
C5 N3 C6 C22 3.3(4) . . . . ?
Fe1 N3 C6 C22 178.73(19) . . . . ?
C29 C30 C34 C35 0.5(4) . . . . ?
C31 C30 C34 C35 -178.0(2) . . . . ?
C9 N4 C8 C7 -161.3(2) . . . . ?
Fe1 N4 C8 C7 10.6(4) . . . . ?
C9 N4 C8 C21 15.7(4) . . . . ?
Fe1 N4 C8 C21 -172.41(18) . . . . ?
C29 C37 C36 C35 0.2(4) . . . . ?
C38 C37 C36 C35 177.7(3) . . . . ?
C14 C10 C9 C17 1.2(4) . . . . ?
C11 C10 C9 C17 -175.9(3) . . . . ?
C14 C10 C9 N4 175.7(2) . . . . ?
C11 C10 C9 N4 -1.4(4) . . . . ?
C8 N4 C9 C17 -110.7(3) . . . . ?
Fe1 N4 C9 C17 76.6(3) . . . . ?
C8 N4 C9 C10 74.7(3) . . . . ?
Fe1 N4 C9 C10 -98.0(2) . . . . ?
N3 C6 C7 C8 -11.2(4) . . . . ?
C22 C6 C7 C8 168.2(3) . . . . ?
N4 C8 C7 C6 6.5(5) . . . . ?
C21 C8 C7 C6 -170.6(3) . . . . ?
C34 C30 C31 C33 -61.9(3) . . . . ?
C29 C30 C31 C33 119.7(3) . . . . ?
C34 C30 C31 C32 61.7(3) . . . . ?
C29 C30 C31 C32 -116.7(3) . . . . ?
C37 C36 C35 C34 0.4(4) . . . . ?
C30 C34 C35 C36 -0.8(4) . . . . ?
C29 N5 C28 C27 -174.3(2) . . . . ?
Fe2 N5 C28 C27 11.5(3) . . . . ?
C29 N5 C28 C41 5.8(4) . . . . ?
Fe2 N5 C28 C41 -168.53(19) . . . . ?
C10 C9 C17 C16 -1.4(4) . . . . ?
N4 C9 C17 C16 -175.9(2) . . . . ?
C10 C9 C17 C18 -179.8(3) . . . . ?
N4 C9 C17 C18 5.7(4) . . . . ?
C14 C10 C11 C13 55.5(4) . . . . ?
C9 C10 C11 C13 -127.5(3) . . . . ?
C14 C10 C11 C12 -68.2(4) . . . . ?
C9 C10 C11 C12 108.8(3) . . . . ?
N5 C28 C27 C26 13.5(4) . . . . ?
C41 C28 C27 C26 -166.5(3) . . . . ?
C4 N2 C5 N3 179.5(2) . . . . ?
Fe1 N2 C5 N3 -3.14(18) . . . . ?
C4 N2 C5 C23 -2.4(4) . . . . ?
Fe1 N2 C5 C23 175.0(2) . . . . ?
C6 N3 C5 N2 180.0(2) . . . . ?
Fe1 N3 C5 N2 3.6(2) . . . . ?
C6 N3 C5 C23 2.2(5) . . . . ?
Fe1 N3 C5 C23 -174.2(2) . . . . ?
C24 C23 C5 N2 0.9(4) . . . . ?
C24 C23 C5 N3 178.5(3) . . . . ?
C4 N1 C26 C27 163.6(2) . . . . ?
Fe2 N1 C26 C27 -20.1(3) . . . . ?
C4 N1 C26 C42 -19.2(4) . . . . ?
Fe2 N1 C26 C42 157.09(19) . . . . ?
C28 C27 C26 N1 -8.5(4) . . . . ?
C28 C27 C26 C42 174.2(3) . . . . ?
C36 C37 C38 C39 42.0(4) . . . . ?
C29 C37 C38 C39 -140.6(3) . . . . ?
C36 C37 C38 C40 -82.0(3) . . . . ?
C29 C37 C38 C40 95.4(3) . . . . ?
Fe1 O1 C1 O2 -6.2(5) . . . . ?
Fe1 O1 C1 C43 174.42(19) . . . . ?
Fe2 O2 C1 O1 25.0(4) . . . . ?
Fe2 O2 C1 C43 -155.6(2) . . . . ?
Fe2 O3 C2 O4 -5.4(5) . . . . ?
Fe2 O3 C2 C3 173.8(2) . . . . ?
Fe1 O4 C2 O3 -16.1(6) . . . . ?
Fe1 O4 C2 C3 164.8(3) . . . . ?
C5 N2 C4 C25 1.9(4) . . . . ?
Fe1 N2 C4 C25 -172.8(2) . . . . ?
C5 N2 C4 N1 175.5(2) . . . . ?
Fe1 N2 C4 N1 0.8(4) . . . . ?
C26 N1 C4 N2 146.5(2) . . . . ?
Fe2 N1 C4 N2 -29.8(3) . . . . ?
C26 N1 C4 C25 -40.0(4) . . . . ?
Fe2 N1 C4 C25 143.6(2) . . . . ?
C16 C17 C18 C19 50.8(4) . . . . ?
C9 C17 C18 C19 -130.9(3) . . . . ?
C16 C17 C18 C20 -74.8(4) . . . . ?
C9 C17 C18 C20 103.5(3) . . . . ?
C9 C17 C16 C15 0.8(5) . . . . ?
C18 C17 C16 C15 179.2(3) . . . . ?
C9 C10 C14 C15 -0.2(4) . . . . ?
C11 C10 C14 C15 176.9(3) . . . . ?
N2 C4 C25 C24 -0.1(4) . . . . ?
N1 C4 C25 C24 -173.2(2) . . . . ?
C17 C16 C15 C14 0.1(5) . . . . ?
C10 C14 C15 C16 -0.4(5) . . . . ?
C5 C23 C24 C25 0.9(4) . . . . ?
C4 C25 C24 C23 -1.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_hg288co2
_database_code_depnum_ccdc_archive 'CCDC 1425741'
_audit_update_record             
;
2015-12-08 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H52.95 Br0.05 Fe2 N5 O2.95, C40 H53 Fe2 N5 O3, C6 H14'
_chemical_formula_sum            'C43 H59.97 Br0.03 Fe2 N5 O2.97'
_chemical_formula_weight         808.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   8.4739(6)
_cell_length_b                   24.7199(14)
_cell_length_c                   19.8286(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.685(2)
_cell_angle_gamma                90
_cell_volume                     4133.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.04

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1719
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.772
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16939
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.552
_diffrn_reflns_theta_max         24.985
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             7148
_reflns_number_gt                5654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker D8 VENTURE'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1999)'
_computing_publication_material  'PLATON, 1990'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+9.4363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7148
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.62546(6) 0.68567(2) 0.06255(2) 0.01628(13) Uani 1 1 d . . . . .
O2 O 0.7602(4) 0.7500 0.08156(17) 0.0169(7) Uani 1 2 d S T P . .
H2 H 0.819(6) 0.7500 0.120(3) 0.020 Uiso 1 2 d S U P . .
O1 O 0.4685(3) 0.70457(10) 0.13057(12) 0.0252(6) Uani 1 1 d . . . . .
N1 N 0.7209(3) 0.61152(11) 0.08418(13) 0.0164(6) Uani 1 1 d . . . . .
N2 N 0.5168(3) 0.65887(10) -0.02685(13) 0.0152(6) Uani 1 1 d . . . . .
N3 N 0.4941(5) 0.7500 -0.03268(19) 0.0149(8) Uani 1 2 d S T P . .
C1 C 0.4262(6) 0.7500 0.1501(3) 0.0240(12) Uani 1 2 d S T P . .
H1 H 0.3536 0.7500 0.1837 0.029 Uiso 1 2 calc R U P . .
C2 C 0.4359(4) 0.70284(13) -0.05849(15) 0.0151(7) Uani 1 1 d . . . . .
C3 C 0.3063(4) 0.70166(14) -0.10751(16) 0.0189(7) Uani 1 1 d . . . . .
H3 H 0.2637 0.6682 -0.1244 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2411(6) 0.7500 -0.1310(2) 0.0208(11) Uani 1 2 d S T P . .
H4A H 0.1508 0.7500 -0.1634 0.025 Uiso 1 2 calc R U P . .
C5 C 0.5361(4) 0.61082(13) -0.05618(16) 0.0163(7) Uani 1 1 d . . . . .
C6 C 0.6164(4) 0.56866(13) -0.02053(16) 0.0174(7) Uani 1 1 d . . . . .
H6 H 0.6129 0.5349 -0.0435 0.021 Uiso 1 1 calc R U . . .
C7 C 0.7020(4) 0.56849(13) 0.04447(16) 0.0164(7) Uani 1 1 d . . . . .
C8 C 0.8315(4) 0.60811(13) 0.14442(16) 0.0177(7) Uani 1 1 d . . . . .
C9 C 0.7726(4) 0.60289(13) 0.20811(17) 0.0197(8) Uani 1 1 d . . . . .
C10 C 0.8825(5) 0.60053(14) 0.26536(18) 0.0258(9) Uani 1 1 d . . . . .
H10 H 0.8454 0.5963 0.3087 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0416(5) 0.60420(16) 0.26066(19) 0.0306(9) Uani 1 1 d . . . . .
H11 H 1.1135 0.6028 0.3006 0.037 Uiso 1 1 calc R U . . .
C12 C 1.0990(5) 0.60992(16) 0.19783(19) 0.0303(9) Uani 1 1 d . . . . .
H12 H 1.2100 0.6130 0.1951 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9950(4) 0.61122(14) 0.13876(18) 0.0232(8) Uani 1 1 d . . . . .
C14 C 1.0610(5) 0.61699(15) 0.07009(19) 0.0276(9) Uani 1 1 d . . . . .
H14 H 0.9805 0.6022 0.0346 0.033 Uiso 1 1 calc R U . . .
C15 C 1.2145(5) 0.58596(16) 0.0664(2) 0.0366(10) Uani 1 1 d . . . . .
H15A H 1.2452 0.5875 0.0200 0.055 Uiso 1 1 calc R U . . .
H15B H 1.1992 0.5482 0.0791 0.055 Uiso 1 1 calc R U . . .
H15C H 1.2983 0.6022 0.0976 0.055 Uiso 1 1 calc R U . . .
C16 C 1.0870(5) 0.67645(16) 0.0540(2) 0.0357(10) Uani 1 1 d . . . . .
H16A H 1.1648 0.6920 0.0884 0.054 Uiso 1 1 calc R U . . .
H16B H 0.9864 0.6960 0.0538 0.054 Uiso 1 1 calc R U . . .
H16C H 1.1264 0.6795 0.0093 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5964(4) 0.59756(14) 0.21332(17) 0.0217(8) Uani 1 1 d . . . . .
H17 H 0.5412 0.6185 0.1748 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5451(5) 0.62166(18) 0.27849(19) 0.0346(10) Uani 1 1 d . . . . .
H18A H 0.4290 0.6226 0.2758 0.052 Uiso 1 1 calc R U . . .
H18B H 0.5869 0.6585 0.2844 0.052 Uiso 1 1 calc R U . . .
H18C H 0.5862 0.5993 0.3171 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5411(5) 0.53893(15) 0.2049(2) 0.0361(10) Uani 1 1 d . . . . .
H19A H 0.5559 0.5265 0.1590 0.054 Uiso 1 1 calc R U . . .
H19B H 0.4285 0.5366 0.2121 0.054 Uiso 1 1 calc R U . . .
H19C H 0.6032 0.5161 0.2381 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4829(5) 0.59994(14) -0.13002(16) 0.0214(8) Uani 1 1 d . . . . .
H21A H 0.3703 0.5901 -0.1349 0.032 Uiso 1 1 calc R U . . .
H21B H 0.5453 0.5701 -0.1463 0.032 Uiso 1 1 calc R U . . .
H21C H 0.4986 0.6325 -0.1567 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7825(5) 0.51541(13) 0.06517(18) 0.0237(8) Uani 1 1 d . . . . .
H20A H 0.8804 0.5119 0.0430 0.036 Uiso 1 1 calc R U . . .
H20B H 0.7113 0.4853 0.0514 0.036 Uiso 1 1 calc R U . . .
H20C H 0.8079 0.5147 0.1145 0.036 Uiso 1 1 calc R U . . .
Fe2 Fe 0.29254(6) 0.18622(2) 0.32522(2) 0.01979(14) Uani 1 1 d . . . . .
O4 O 0.4283(6) 0.2500 0.3446(2) 0.0259(9) Uani 0.949(2) 2 d S T P A 1
H4 H 0.490(9) 0.2500 0.392(4) 0.031 Uiso 0.949(2) 2 d S U P A 1
Br1 Br 0.501(2) 0.2500 0.3707(6) 0.0259(9) Uani 0.051(2) 2 d S T P A 2
O3 O 0.1124(3) 0.20420(10) 0.38318(12) 0.0256(6) Uani 1 1 d . . . . .
N5 N 0.2045(3) 0.15837(12) 0.23309(14) 0.0191(6) Uani 1 1 d . . . . .
N6 N 0.1907(5) 0.2500 0.22289(19) 0.0190(9) Uani 1 2 d S T P . .
N4 N 0.3662(3) 0.11048(11) 0.35386(13) 0.0171(6) Uani 1 1 d . . . . .
C22 C 0.0592(7) 0.2500 0.3964(3) 0.0260(12) Uani 1 2 d S T P . .
H22 H -0.0338 0.2500 0.4195 0.031 Uiso 1 2 calc R U P . .
C23 C 0.1833(4) 0.20265(14) 0.18908(16) 0.0188(7) Uani 1 1 d . . . . .
C24 C 0.1706(4) 0.20124(15) 0.11811(17) 0.0214(8) Uani 1 1 d . . . . .
H24 H 0.1663 0.1678 0.0943 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1643(6) 0.2500 0.0838(2) 0.0239(12) Uani 1 2 d S T P . .
H25 H 0.1556 0.2500 0.0357 0.029 Uiso 1 2 calc R U P . .
C26 C 0.1626(4) 0.10671(14) 0.21892(17) 0.0198(8) Uani 1 1 d . . . . .
C27 C 0.2106(4) 0.06454(14) 0.26255(17) 0.0196(8) Uani 1 1 d . . . . .
H27 H 0.1695 0.0299 0.2495 0.023 Uiso 1 1 calc R U . . .
C28 C 0.3121(4) 0.06579(13) 0.32360(17) 0.0174(7) Uani 1 1 d . . . . .
C29 C 0.4855(4) 0.10696(13) 0.41074(16) 0.0182(7) Uani 1 1 d . . . . .
C30 C 0.4410(4) 0.10666(13) 0.47753(17) 0.0208(8) Uani 1 1 d . . . . .
C31 C 0.5620(5) 0.10628(15) 0.53058(18) 0.0266(9) Uani 1 1 d . . . . .
H31 H 0.5348 0.1057 0.5759 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7193(5) 0.10668(15) 0.51933(19) 0.0284(9) Uani 1 1 d . . . . .
H32 H 0.7993 0.1071 0.5565 0.034 Uiso 1 1 calc R U . . .
C33 C 0.7605(5) 0.10645(15) 0.45340(18) 0.0270(9) Uani 1 1 d . . . . .
H33 H 0.8694 0.1067 0.4458 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6458(4) 0.10588(14) 0.39812(17) 0.0216(8) Uani 1 1 d . . . . .
C35 C 0.6949(5) 0.10287(16) 0.32600(18) 0.0273(9) Uani 1 1 d . . . . .
H35 H 0.5999 0.0912 0.2956 0.033 Uiso 1 1 calc R U . . .
C36 C 0.8233(6) 0.0611(2) 0.3202(2) 0.0462(12) Uani 1 1 d . . . . .
H36A H 0.9224 0.0737 0.3450 0.069 Uiso 1 1 calc R U . . .
H36B H 0.8393 0.0559 0.2724 0.069 Uiso 1 1 calc R U . . .
H36C H 0.7915 0.0268 0.3396 0.069 Uiso 1 1 calc R U . . .
C37 C 0.7438(6) 0.15798(19) 0.3021(2) 0.0454(12) Uani 1 1 d . . . . .
H37A H 0.8363 0.1708 0.3313 0.068 Uiso 1 1 calc R U . . .
H37B H 0.6559 0.1835 0.3042 0.068 Uiso 1 1 calc R U . . .
H37C H 0.7707 0.1553 0.2553 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2689(5) 0.10617(15) 0.49243(18) 0.0265(9) Uani 1 1 d . . . . .
H38 H 0.2014 0.1073 0.4481 0.032 Uiso 1 1 calc R U . . .
C39 C 0.2281(5) 0.15563(17) 0.5336(2) 0.0347(10) Uani 1 1 d . . . . .
H39A H 0.2911 0.1550 0.5778 0.052 Uiso 1 1 calc R U . . .
H39B H 0.1150 0.1550 0.5402 0.052 Uiso 1 1 calc R U . . .
H39C H 0.2521 0.1886 0.5092 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2281(5) 0.05423(17) 0.5293(2) 0.0382(10) Uani 1 1 d . . . . .
H40A H 0.2507 0.0228 0.5017 0.057 Uiso 1 1 calc R U . . .
H40B H 0.1153 0.0545 0.5365 0.057 Uiso 1 1 calc R U . . .
H40C H 0.2921 0.0523 0.5732 0.057 Uiso 1 1 calc R U . . .
C41 C 0.3612(5) 0.01124(13) 0.35452(18) 0.0247(8) Uani 1 1 d . . . . .
H41A H 0.4760 0.0067 0.3544 0.037 Uiso 1 1 calc R U . . .
H41B H 0.3062 -0.0177 0.3278 0.037 Uiso 1 1 calc R U . . .
H41C H 0.3329 0.0097 0.4012 0.037 Uiso 1 1 calc R U . . .
C42 C 0.0569(5) 0.09050(16) 0.15558(18) 0.0271(9) Uani 1 1 d . . . . .
H42A H -0.0182 0.1198 0.1428 0.041 Uiso 1 1 calc R U . . .
H42B H -0.0016 0.0576 0.1647 0.041 Uiso 1 1 calc R U . . .
H42C H 0.1226 0.0838 0.1184 0.041 Uiso 1 1 calc R U . . .
C43 C 0.8776(9) 0.2500 0.6685(3) 0.0503(18) Uani 1 2 d S T P . .
H43A H 0.8350 0.2176 0.6898 0.060 Uiso 0.5 1 calc R U P . .
H43B H 0.8350 0.2824 0.6898 0.060 Uiso 0.5 1 calc R U P . .
C44 C 0.8221(9) 0.2500 0.5928(4) 0.055(2) Uani 1 2 d S T P . .
H44A H 0.8650 0.2824 0.5716 0.066 Uiso 0.5 1 calc R U P . .
H44B H 0.8650 0.2176 0.5716 0.066 Uiso 0.5 1 calc R U P . .
C45 C 0.6417(9) 0.2500 0.5792(4) 0.058(2) Uani 1 2 d S T P . .
H45A H 0.5982 0.2824 0.6000 0.069 Uiso 0.5 1 calc R U P . .
H45B H 0.5982 0.2176 0.6000 0.069 Uiso 0.5 1 calc R U P . .
C46 C 0.5901(10) 0.2500 0.5013(4) 0.062(2) Uani 1 2 d S T P . .
H46A H 0.5401 0.2846 0.4879 0.074 Uiso 0.5 1 d R U P . .
H46B H 0.6847 0.2449 0.4773 0.074 Uiso 0.5 1 d R U P . .
H46C H 0.5151 0.2205 0.4897 0.074 Uiso 0.5 1 d R U P . .
C47 C 1.0594(9) 0.2500 0.6816(3) 0.0491(18) Uani 1 2 d S T P . .
H47A H 1.1023 0.2176 0.6605 0.059 Uiso 0.5 1 calc R U P . .
H47B H 1.1023 0.2824 0.6605 0.059 Uiso 0.5 1 calc R U P . .
C48 C 1.1117(10) 0.2500 0.7571(3) 0.0515(18) Uani 1 2 d S T P . .
H48A H 1.0779 0.2162 0.7770 0.062 Uiso 0.5 1 d R U P . .
H48B H 1.2273 0.2500 0.7649 0.062 Uiso 1 2 d R U P . .
H48C H 1.0623 0.2807 0.7783 0.062 Uiso 0.5 1 d R U P . .


_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 O2 1.972(2) . ?
Fe1 N2 2.026(3) . ?
Fe1 N1 2.032(3) . ?
Fe1 O1 2.040(2) . ?
O2 Fe1 1.972(2) 4_575 ?
O2 H2 0.86(5) . ?
O1 C1 1.252(3) . ?
N1 C7 1.324(4) . ?
N1 C8 1.446(4) . ?
N2 C5 1.340(4) . ?
N2 C2 1.400(4) . ?
N3 C2 1.347(4) . ?
N3 C2 1.347(4) 4_575 ?
C1 O1 1.252(3) 4_575 ?
C1 H1 0.9500 . ?
C2 C3 1.393(5) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C3 1.378(4) 4_575 ?
C4 H4A 0.9500 . ?
C5 C6 1.398(5) . ?
C5 C21 1.513(5) . ?
C6 C7 1.415(5) . ?
C6 H6 0.9500 . ?
C7 C20 1.517(5) . ?
C8 C13 1.403(5) . ?
C8 C9 1.409(5) . ?
C9 C10 1.396(5) . ?
C9 C17 1.512(5) . ?
C10 C11 1.364(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.529(5) . ?
C14 C15 1.519(5) . ?
C14 C16 1.525(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.525(5) . ?
C17 C19 1.527(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Fe2 O4 1.967(3) . ?
Fe2 N5 2.024(3) . ?
Fe2 N4 2.037(3) . ?
Fe2 O3 2.048(3) . ?
Fe2 Br1 2.470(13) . ?
O4 Fe2 1.967(3) 4_565 ?
O4 H4 1.03(7) . ?
Br1 Fe2 2.470(13) 4_565 ?
O3 C22 1.256(3) . ?
N5 C26 1.348(4) . ?
N5 C23 1.400(4) . ?
N6 C23 1.347(4) 4_565 ?
N6 C23 1.347(4) . ?
N4 C28 1.318(4) . ?
N4 C29 1.440(4) . ?
C22 O3 1.256(3) 4_565 ?
C22 H22 0.9500 . ?
C23 C24 1.401(5) . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C24 1.382(4) 4_565 ?
C25 H25 0.9500 . ?
C26 C27 1.389(5) . ?
C26 C42 1.522(5) . ?
C27 C28 1.414(5) . ?
C27 H27 0.9500 . ?
C28 C41 1.522(5) . ?
C29 C34 1.406(5) . ?
C29 C30 1.412(5) . ?
C30 C31 1.395(5) . ?
C30 C38 1.516(5) . ?
C31 C32 1.373(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.530(5) . ?
C35 C36 1.512(6) . ?
C35 C37 1.513(6) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.529(5) . ?
C38 C40 1.534(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.528(9) . ?
C43 C47 1.536(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.526(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.562(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9801 . ?
C46 H46C 0.9800 . ?
C47 C48 1.519(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9768 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 N2 129.42(12) . . ?
O2 Fe1 N1 118.45(12) . . ?
N2 Fe1 N1 91.52(11) . . ?
O2 Fe1 O1 95.27(12) . . ?
N2 Fe1 O1 112.57(11) . . ?
N1 Fe1 O1 109.82(10) . . ?
Fe1 O2 Fe1 107.50(17) 4_575 . ?
Fe1 O2 H2 116.0(15) 4_575 . ?
Fe1 O2 H2 116.0(16) . . ?
C1 O1 Fe1 129.5(3) . . ?
C7 N1 C8 118.4(3) . . ?
C7 N1 Fe1 125.2(2) . . ?
C8 N1 Fe1 116.0(2) . . ?
C5 N2 C2 124.7(3) . . ?
C5 N2 Fe1 127.3(2) . . ?
C2 N2 Fe1 107.3(2) . . ?
C2 N3 C2 119.9(4) . 4_575 ?
O1 C1 O1 127.5(5) 4_575 . ?
O1 C1 H1 116.2 4_575 . ?
O1 C1 H1 116.2 . . ?
N3 C2 C3 121.1(3) . . ?
N3 C2 N2 110.9(3) . . ?
C3 C2 N2 127.9(3) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C3 120.3(5) 4_575 . ?
C3 C4 H4A 119.8 4_575 . ?
C3 C4 H4A 119.8 . . ?
N2 C5 C6 121.0(3) . . ?
N2 C5 C21 122.7(3) . . ?
C6 C5 C21 116.1(3) . . ?
C5 C6 C7 130.0(3) . . ?
C5 C6 H6 115.0 . . ?
C7 C6 H6 115.0 . . ?
N1 C7 C6 124.1(3) . . ?
N1 C7 C20 120.6(3) . . ?
C6 C7 C20 115.2(3) . . ?
C13 C8 C9 121.1(3) . . ?
C13 C8 N1 119.7(3) . . ?
C9 C8 N1 119.2(3) . . ?
C10 C9 C8 117.7(3) . . ?
C10 C9 C17 121.6(3) . . ?
C8 C9 C17 120.6(3) . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 118.6(3) . . ?
C12 C13 C14 119.6(3) . . ?
C8 C13 C14 121.8(3) . . ?
C15 C14 C16 109.6(3) . . ?
C15 C14 C13 112.8(3) . . ?
C16 C14 C13 110.5(3) . . ?
C15 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C13 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C18 113.0(3) . . ?
C9 C17 C19 111.7(3) . . ?
C18 C17 C19 110.7(3) . . ?
C9 C17 H17 107.0 . . ?
C18 C17 H17 107.0 . . ?
C19 C17 H17 107.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C20 H20A 109.5 . . ?
C7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 Fe2 N5 127.23(14) . . ?
O4 Fe2 N4 121.67(14) . . ?
N5 Fe2 N4 90.83(11) . . ?
O4 Fe2 O3 99.81(13) . . ?
N5 Fe2 O3 110.59(11) . . ?
N4 Fe2 O3 105.55(10) . . ?
N5 Fe2 Br1 137.1(3) . . ?
N4 Fe2 Br1 107.3(3) . . ?
O3 Fe2 Br1 101.6(3) . . ?
Fe2 O4 Fe2 106.5(2) . 4_565 ?
Fe2 O4 H4 114(2) . . ?
Fe2 O4 H4 114(2) 4_565 . ?
Fe2 Br1 Fe2 79.3(5) 4_565 . ?
C22 O3 Fe2 128.0(3) . . ?
C26 N5 C23 126.6(3) . . ?
C26 N5 Fe2 125.2(2) . . ?
C23 N5 Fe2 108.0(2) . . ?
C23 N6 C23 120.6(4) 4_565 . ?
C28 N4 C29 119.4(3) . . ?
C28 N4 Fe2 124.1(2) . . ?
C29 N4 Fe2 116.5(2) . . ?
O3 C22 O3 128.7(5) 4_565 . ?
O3 C22 H22 115.6 4_565 . ?
O3 C22 H22 115.6 . . ?
N6 C23 N5 111.9(3) . . ?
N6 C23 C24 121.1(3) . . ?
N5 C23 C24 126.8(3) . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C24 C25 C24 121.4(5) . 4_565 ?
C24 C25 H25 119.3 . . ?
C24 C25 H25 119.3 4_565 . ?
N5 C26 C27 121.8(3) . . ?
N5 C26 C42 122.9(3) . . ?
C27 C26 C42 115.4(3) . . ?
C26 C27 C28 129.2(3) . . ?
C26 C27 H27 115.4 . . ?
C28 C27 H27 115.4 . . ?
N4 C28 C27 124.2(3) . . ?
N4 C28 C41 119.4(3) . . ?
C27 C28 C41 116.4(3) . . ?
C34 C29 C30 121.3(3) . . ?
C34 C29 N4 118.5(3) . . ?
C30 C29 N4 120.2(3) . . ?
C31 C30 C29 117.6(3) . . ?
C31 C30 C38 120.2(3) . . ?
C29 C30 C38 122.3(3) . . ?
C32 C31 C30 122.0(3) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 121.5(4) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C29 118.1(3) . . ?
C33 C34 C35 120.2(3) . . ?
C29 C34 C35 121.6(3) . . ?
C36 C35 C37 111.7(4) . . ?
C36 C35 C34 111.6(3) . . ?
C37 C35 C34 110.9(3) . . ?
C36 C35 H35 107.5 . . ?
C37 C35 H35 107.5 . . ?
C34 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 C39 111.7(3) . . ?
C30 C38 C40 111.5(3) . . ?
C39 C38 C40 110.0(3) . . ?
C30 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 C41 H41A 109.5 . . ?
C28 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C28 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C26 C42 H42A 109.5 . . ?
C26 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C26 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C47 111.8(6) . . ?
C44 C43 H43A 109.2 . . ?
C47 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C47 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C43 112.3(7) . . ?
C45 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 110.7(7) . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 108.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 110.1 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C43 110.9(6) . . ?
C48 C47 H47A 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 110.2 . . ?
H48A C48 H48B 105.4 . . ?
C47 C48 H48C 109.1 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 113.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 O1 2.1(8) . . . 4_575 ?
C2 N3 C2 C3 -5.9(6) 4_575 . . . ?
C2 N3 C2 N2 177.3(3) 4_575 . . . ?
C5 N2 C2 N3 -151.2(3) . . . . ?
Fe1 N2 C2 N3 19.7(3) . . . . ?
C5 N2 C2 C3 32.2(5) . . . . ?
Fe1 N2 C2 C3 -156.8(3) . . . . ?
N3 C2 C3 C4 2.1(5) . . . . ?
N2 C2 C3 C4 178.3(4) . . . . ?
C2 C3 C4 C3 1.8(7) . . . 4_575 ?
C2 N2 C5 C6 -178.9(3) . . . . ?
Fe1 N2 C5 C6 12.0(5) . . . . ?
C2 N2 C5 C21 5.1(5) . . . . ?
Fe1 N2 C5 C21 -164.0(2) . . . . ?
N2 C5 C6 C7 -7.4(6) . . . . ?
C21 C5 C6 C7 168.8(3) . . . . ?
C8 N1 C7 C6 -170.3(3) . . . . ?
Fe1 N1 C7 C6 2.5(5) . . . . ?
C8 N1 C7 C20 5.7(5) . . . . ?
Fe1 N1 C7 C20 178.5(2) . . . . ?
C5 C6 C7 N1 -0.3(6) . . . . ?
C5 C6 C7 C20 -176.5(4) . . . . ?
C7 N1 C8 C13 76.7(4) . . . . ?
Fe1 N1 C8 C13 -96.8(3) . . . . ?
C7 N1 C8 C9 -104.7(4) . . . . ?
Fe1 N1 C8 C9 81.9(3) . . . . ?
C13 C8 C9 C10 -0.4(5) . . . . ?
N1 C8 C9 C10 -179.0(3) . . . . ?
C13 C8 C9 C17 -177.8(3) . . . . ?
N1 C8 C9 C17 3.6(5) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C17 C9 C10 C11 178.6(3) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C10 C11 C12 C13 -0.9(6) . . . . ?
C11 C12 C13 C8 1.7(5) . . . . ?
C11 C12 C13 C14 -179.4(3) . . . . ?
C9 C8 C13 C12 -1.0(5) . . . . ?
N1 C8 C13 C12 177.6(3) . . . . ?
C9 C8 C13 C14 -179.9(3) . . . . ?
N1 C8 C13 C14 -1.3(5) . . . . ?
C12 C13 C14 C15 37.7(5) . . . . ?
C8 C13 C14 C15 -143.5(4) . . . . ?
C12 C13 C14 C16 -85.3(4) . . . . ?
C8 C13 C14 C16 93.5(4) . . . . ?
C10 C9 C17 C18 33.5(5) . . . . ?
C8 C9 C17 C18 -149.3(3) . . . . ?
C10 C9 C17 C19 -92.1(4) . . . . ?
C8 C9 C17 C19 85.2(4) . . . . ?
Fe2 O3 C22 O3 -7.7(8) . . . 4_565 ?
C23 N6 C23 N5 175.7(3) 4_565 . . . ?
C23 N6 C23 C24 1.2(7) 4_565 . . . ?
C26 N5 C23 N6 160.8(3) . . . . ?
Fe2 N5 C23 N6 -14.4(3) . . . . ?
C26 N5 C23 C24 -25.1(6) . . . . ?
Fe2 N5 C23 C24 159.7(3) . . . . ?
N6 C23 C24 C25 -0.6(6) . . . . ?
N5 C23 C24 C25 -174.3(4) . . . . ?
C23 C24 C25 C24 0.1(7) . . . 4_565 ?
C23 N5 C26 C27 169.9(3) . . . . ?
Fe2 N5 C26 C27 -15.7(5) . . . . ?
C23 N5 C26 C42 -11.7(5) . . . . ?
Fe2 N5 C26 C42 162.7(3) . . . . ?
N5 C26 C27 C28 -3.9(6) . . . . ?
C42 C26 C27 C28 177.6(3) . . . . ?
C29 N4 C28 C27 -171.7(3) . . . . ?
Fe2 N4 C28 C27 8.1(5) . . . . ?
C29 N4 C28 C41 7.5(5) . . . . ?
Fe2 N4 C28 C41 -172.7(2) . . . . ?
C26 C27 C28 N4 8.0(6) . . . . ?
C26 C27 C28 C41 -171.3(3) . . . . ?
C28 N4 C29 C34 87.6(4) . . . . ?
Fe2 N4 C29 C34 -92.2(3) . . . . ?
C28 N4 C29 C30 -94.7(4) . . . . ?
Fe2 N4 C29 C30 85.5(3) . . . . ?
C34 C29 C30 C31 1.2(5) . . . . ?
N4 C29 C30 C31 -176.5(3) . . . . ?
C34 C29 C30 C38 -178.2(3) . . . . ?
N4 C29 C30 C38 4.2(5) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C38 C30 C31 C32 180.0(3) . . . . ?
C30 C31 C32 C33 -1.2(6) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C32 C33 C34 C29 1.6(5) . . . . ?
C32 C33 C34 C35 -177.0(3) . . . . ?
C30 C29 C34 C33 -2.3(5) . . . . ?
N4 C29 C34 C33 175.4(3) . . . . ?
C30 C29 C34 C35 176.4(3) . . . . ?
N4 C29 C34 C35 -5.9(5) . . . . ?
C33 C34 C35 C36 44.7(5) . . . . ?
C29 C34 C35 C36 -133.9(4) . . . . ?
C33 C34 C35 C37 -80.5(4) . . . . ?
C29 C34 C35 C37 100.9(4) . . . . ?
C31 C30 C38 C39 60.5(4) . . . . ?
C29 C30 C38 C39 -120.1(4) . . . . ?
C31 C30 C38 C40 -63.0(4) . . . . ?
C29 C30 C38 C40 116.4(4) . . . . ?
C47 C43 C44 C45 180.000(3) . . . . ?
C43 C44 C45 C46 180.000(2) . . . . ?
C44 C43 C47 C48 180.000(3) . . . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-4

