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

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

data_ups400kgnt24a
_database_code_depnum_ccdc_archive 'CCDC 1410611'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 Cl2 Fe N3 O'
_chemical_formula_sum            'C18 H14 Cl2 Fe N3 O'
_chemical_formula_weight         415.07

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_HALL  '-P 2yn'

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

_cell_length_a                   8.7569(6)
_cell_length_b                   17.2402(13)
_cell_length_c                   12.0556(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.439(4)
_cell_angle_gamma                90.00
_cell_volume                     1770.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    143
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.37

_exptl_crystal_description       Rod
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844.0
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32404
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         30.37
_reflns_number_total             5338
_reflns_number_gt                3762
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Kappa Apex'
_computing_cell_refinement       'Bruker SHELXTL-NT'
_computing_data_reduction        'Bruker SAINT + NT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5338
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_restrained_S_all      0.890
_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 0.66433(3) 0.869763(15) 0.52301(2) 0.03072(10) Uani 1 1 d . . .
Cl1 Cl 0.85448(7) 0.80442(4) 0.63851(6) 0.05757(18) Uani 1 1 d . . .
Cl2 Cl 0.65649(7) 0.84113(4) 0.34061(5) 0.04704(15) Uani 1 1 d . . .
O1 O 0.75220(18) 0.96831(8) 0.51584(13) 0.0403(3) Uani 1 1 d . . .
N1 N 0.54208(18) 0.92445(9) 0.63707(14) 0.0316(3) Uani 1 1 d . . .
N2 N 0.47045(19) 0.79747(10) 0.52584(14) 0.0342(4) Uani 1 1 d . . .
N3 N 0.4203(2) 0.88134(10) 0.66219(16) 0.0366(4) Uani 1 1 d . . .
C1 C 0.4393(3) 0.73136(13) 0.4647(2) 0.0465(5) Uani 1 1 d . . .
H1 H 0.4938 0.7217 0.4085 0.056 Uiso 1 1 calc R . .
C2 C 0.3312(3) 0.67787(16) 0.4816(2) 0.0540(6) Uani 1 1 d . . .
H2 H 0.3155 0.6318 0.4403 0.065 Uiso 1 1 calc R . .
C3 C 0.2462(3) 0.69467(14) 0.5622(2) 0.0483(5) Uani 1 1 d . . .
H3 H 0.1714 0.6596 0.5750 0.058 Uiso 1 1 calc R . .
C4 C 0.2711(2) 0.76222(13) 0.62291(19) 0.0401(5) Uani 1 1 d . . .
H4 H 0.2130 0.7741 0.6761 0.048 Uiso 1 1 calc R . .
C5 C 0.3862(2) 0.81288(11) 0.60302(17) 0.0316(4) Uani 1 1 d . . .
C6 C 0.3483(2) 0.90181(12) 0.75364(18) 0.0361(4) Uani 1 1 d . . .
C7 C 0.2361(3) 0.95958(13) 0.7375(2) 0.0434(5) Uani 1 1 d . . .
H7 H 0.2076 0.9857 0.6683 0.052 Uiso 1 1 calc R . .
C8 C 0.1663(3) 0.97808(16) 0.8272(2) 0.0557(7) Uani 1 1 d . . .
H8 H 0.0917 1.0174 0.8185 0.067 Uiso 1 1 calc R . .
C9 C 0.2080(4) 0.93812(18) 0.9278(2) 0.0626(7) Uani 1 1 d . . .
H9 H 0.1601 0.9501 0.9869 0.075 Uiso 1 1 calc R . .
C10 C 0.3192(4) 0.88067(18) 0.9427(2) 0.0655(8) Uani 1 1 d . . .
H10 H 0.3459 0.8539 1.0115 0.079 Uiso 1 1 calc R . .
C11 C 0.3913(3) 0.86259(14) 0.8563(2) 0.0501(6) Uani 1 1 d . . .
H11 H 0.4682 0.8243 0.8666 0.060 Uiso 1 1 calc R . .
C12 C 0.5826(2) 0.98829(12) 0.69133(18) 0.0362(4) Uani 1 1 d . . .
H12 H 0.5290 1.0024 0.7463 0.043 Uiso 1 1 calc R . .
C13 C 0.7034(2) 1.03895(12) 0.67365(17) 0.0339(4) Uani 1 1 d . . .
C14 C 0.7392(3) 1.10502(14) 0.7439(2) 0.0454(5) Uani 1 1 d . . .
H14 H 0.6844 1.1137 0.8002 0.054 Uiso 1 1 calc R . .
C15 C 0.8529(3) 1.15677(15) 0.7313(2) 0.0509(6) Uani 1 1 d . . .
H15 H 0.8759 1.1998 0.7788 0.061 Uiso 1 1 calc R . .
C16 C 0.9337(3) 1.14370(13) 0.6459(2) 0.0455(5) Uani 1 1 d . . .
H16 H 1.0112 1.1784 0.6367 0.055 Uiso 1 1 calc R . .
C17 C 0.9007(3) 1.08061(12) 0.5754(2) 0.0397(5) Uani 1 1 d . . .
H17 H 0.9560 1.0731 0.5191 0.048 Uiso 1 1 calc R . .
C18 C 0.7851(2) 1.02733(11) 0.58692(17) 0.0316(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8753(14) . ?
Fe1 N2 2.1128(16) . ?
Fe1 N1 2.1471(16) . ?
Fe1 Cl1 2.2142(7) . ?
Fe1 Cl2 2.2391(6) . ?
O1 C18 1.318(2) . ?
N1 C12 1.287(3) . ?
N1 N3 1.390(2) . ?
N2 C5 1.342(2) . ?
N2 C1 1.350(3) . ?
N3 C5 1.375(3) . ?
N3 C6 1.436(3) . ?
C1 C2 1.370(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9300 . ?
C6 C7 1.381(3) . ?
C6 C11 1.383(3) . ?
C7 C8 1.397(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.425(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.411(3) . ?
C13 C18 1.412(3) . ?
C14 C15 1.371(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(3) . ?
C17 H17 0.9300 . ?

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 N2 151.05(7) . . ?
O1 Fe1 N1 84.42(6) . . ?
N2 Fe1 N1 74.13(6) . . ?
O1 Fe1 Cl1 103.49(5) . . ?
N2 Fe1 Cl1 100.33(5) . . ?
N1 Fe1 Cl1 103.57(5) . . ?
O1 Fe1 Cl2 94.23(5) . . ?
N2 Fe1 Cl2 92.55(5) . . ?
N1 Fe1 Cl2 145.05(5) . . ?
Cl1 Fe1 Cl2 110.63(3) . . ?
C18 O1 Fe1 134.38(12) . . ?
C12 N1 N3 118.79(16) . . ?
C12 N1 Fe1 125.53(13) . . ?
N3 N1 Fe1 115.26(12) . . ?
C5 N2 C1 118.13(17) . . ?
C5 N2 Fe1 117.90(13) . . ?
C1 N2 Fe1 123.40(14) . . ?
C5 N3 N1 115.55(15) . . ?
C5 N3 C6 121.86(16) . . ?
N1 N3 C6 122.15(17) . . ?
N2 C1 C2 123.1(2) . . ?
N2 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 117.8(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N2 C5 N3 116.18(16) . . ?
N2 C5 C4 122.04(19) . . ?
N3 C5 C4 121.77(18) . . ?
C7 C6 C11 121.0(2) . . ?
C7 C6 N3 119.65(19) . . ?
C11 C6 N3 119.34(19) . . ?
C6 C7 C8 118.8(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.0(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C6 C11 H11 120.3 . . ?
N1 C12 C13 125.07(18) . . ?
N1 C12 H12 117.5 . . ?
C13 C12 H12 117.5 . . ?
C14 C13 C18 118.59(18) . . ?
C14 C13 C12 118.33(19) . . ?
C18 C13 C12 123.05(18) . . ?
C15 C14 C13 121.7(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 118.8(2) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.9(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
O1 C18 C17 119.78(18) . . ?
O1 C18 C13 121.25(17) . . ?
C17 C18 C13 118.95(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 O1 C18 71.1(2) . . . . ?
N1 Fe1 O1 C18 29.21(19) . . . . ?
Cl1 Fe1 O1 C18 -73.44(19) . . . . ?
Cl2 Fe1 O1 C18 174.16(18) . . . . ?
O1 Fe1 N1 C12 -19.77(17) . . . . ?
N2 Fe1 N1 C12 179.87(19) . . . . ?
Cl1 Fe1 N1 C12 82.79(17) . . . . ?
Cl2 Fe1 N1 C12 -109.16(17) . . . . ?
O1 Fe1 N1 N3 167.85(15) . . . . ?
N2 Fe1 N1 N3 7.49(13) . . . . ?
Cl1 Fe1 N1 N3 -89.58(13) . . . . ?
Cl2 Fe1 N1 N3 78.46(16) . . . . ?
O1 Fe1 N2 C5 -52.7(2) . . . . ?
N1 Fe1 N2 C5 -9.00(14) . . . . ?
Cl1 Fe1 N2 C5 92.32(14) . . . . ?
Cl2 Fe1 N2 C5 -156.18(14) . . . . ?
O1 Fe1 N2 C1 136.06(19) . . . . ?
N1 Fe1 N2 C1 179.78(19) . . . . ?
Cl1 Fe1 N2 C1 -78.91(18) . . . . ?
Cl2 Fe1 N2 C1 32.60(18) . . . . ?
C12 N1 N3 C5 -178.39(18) . . . . ?
Fe1 N1 N3 C5 -5.5(2) . . . . ?
C12 N1 N3 C6 -5.9(3) . . . . ?
Fe1 N1 N3 C6 167.01(14) . . . . ?
C5 N2 C1 C2 -3.1(4) . . . . ?
Fe1 N2 C1 C2 168.1(2) . . . . ?
N2 C1 C2 C3 2.7(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C1 N2 C5 N3 -179.1(2) . . . . ?
Fe1 N2 C5 N3 9.2(2) . . . . ?
C1 N2 C5 C4 1.3(3) . . . . ?
Fe1 N2 C5 C4 -170.39(16) . . . . ?
N1 N3 C5 N2 -2.2(3) . . . . ?
C6 N3 C5 N2 -174.73(18) . . . . ?
N1 N3 C5 C4 177.34(19) . . . . ?
C6 N3 C5 C4 4.8(3) . . . . ?
C3 C4 C5 N2 0.8(3) . . . . ?
C3 C4 C5 N3 -178.8(2) . . . . ?
C5 N3 C6 C7 -107.6(2) . . . . ?
N1 N3 C6 C7 80.4(3) . . . . ?
C5 N3 C6 C11 71.7(3) . . . . ?
N1 N3 C6 C11 -100.4(3) . . . . ?
C11 C6 C7 C8 0.1(4) . . . . ?
N3 C6 C7 C8 179.3(2) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C6 -1.2(5) . . . . ?
C7 C6 C11 C10 1.1(4) . . . . ?
N3 C6 C11 C10 -178.2(3) . . . . ?
N3 N1 C12 C13 -179.07(19) . . . . ?
Fe1 N1 C12 C13 8.8(3) . . . . ?
N1 C12 C13 C14 -177.0(2) . . . . ?
N1 C12 C13 C18 5.1(3) . . . . ?
C18 C13 C14 C15 -1.4(3) . . . . ?
C12 C13 C14 C15 -179.4(2) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
Fe1 O1 C18 C17 156.08(16) . . . . ?
Fe1 O1 C18 C13 -25.3(3) . . . . ?
C16 C17 C18 O1 178.0(2) . . . . ?
C16 C17 C18 C13 -0.7(3) . . . . ?
C14 C13 C18 O1 -177.28(19) . . . . ?
C12 C13 C18 O1 0.7(3) . . . . ?
C14 C13 C18 C17 1.4(3) . . . . ?
C12 C13 C18 C17 179.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.423
_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_ups997kgnt155_0m
_database_code_depnum_ccdc_archive 'CCDC 1410612'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Cl2 Fe N3 O'
_chemical_formula_sum            'C22 H16 Cl2 Fe N3 O'
_chemical_formula_weight         465.13

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   8.5037(11)
_cell_length_b                   8.8542(13)
_cell_length_c                   13.785(2)
_cell_angle_alpha                90.320(7)
_cell_angle_beta                 103.174(6)
_cell_angle_gamma                101.734(6)
_cell_volume                     988.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      28.41

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             474
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23740
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         28.41
_reflns_number_total             4862
_reflns_number_gt                3780
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Kappa Apex'
_computing_cell_refinement       'Bruker SHELXTL-NT'
_computing_data_reduction        'Bruker SAINT + NT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0794P)²+0.0387P] 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     SHELXL
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4862
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_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 0.09436(4) 0.46796(4) 0.30101(2) 0.03376(15) Uani 1 1 d . . .
Cl1 Cl 0.36217(7) 0.58319(8) 0.36126(5) 0.0498(2) Uani 1 1 d . . .
Cl2 Cl 0.08191(9) 0.26872(9) 0.19988(6) 0.0587(2) Uani 1 1 d . . .
O1 O 0.0404(2) 0.6330(2) 0.22465(14) 0.0470(5) Uani 1 1 d . . .
C1 C -0.0960(3) 0.6657(3) 0.16940(19) 0.0387(5) Uani 1 1 d . . .
C2 C -0.0760(3) 0.7842(3) 0.1014(2) 0.0539(7) Uani 1 1 d . . .
H2 H 0.0295 0.8339 0.0972 0.065 Uiso 1 1 calc R . .
C3 C -0.2101(4) 0.8252(3) 0.0427(2) 0.0555(7) Uani 1 1 d . . .
H3 H -0.1943 0.9027 -0.0015 0.067 Uiso 1 1 calc R . .
C4 C -0.3723(3) 0.7544(3) 0.04650(19) 0.0423(6) Uani 1 1 d . . .
C5 C -0.5112(4) 0.7985(3) -0.0156(2) 0.0527(7) Uani 1 1 d . . .
H5 H -0.4947 0.8761 -0.0597 0.063 Uiso 1 1 calc R . .
C6 C -0.6681(4) 0.7298(3) -0.0120(2) 0.0531(7) Uani 1 1 d . . .
H6 H -0.7577 0.7608 -0.0529 0.064 Uiso 1 1 calc R . .
C7 C -0.6938(3) 0.6133(3) 0.0533(2) 0.0485(6) Uani 1 1 d . . .
H7 H -0.8010 0.5668 0.0560 0.058 Uiso 1 1 calc R . .
C8 C -0.5622(3) 0.5658(3) 0.11388(18) 0.0389(5) Uani 1 1 d . . .
H8 H -0.5823 0.4864 0.1562 0.047 Uiso 1 1 calc R . .
C9 C -0.3986(3) 0.6344(3) 0.11324(17) 0.0331(5) Uani 1 1 d . . .
C10 C -0.2542(3) 0.5904(2) 0.17572(17) 0.0314(5) Uani 1 1 d . . .
C11 C -0.2769(3) 0.4737(3) 0.24541(17) 0.0321(5) Uani 1 1 d . . .
H11 H -0.3843 0.4312 0.2497 0.039 Uiso 1 1 calc R . .
C12 C -0.0720(3) 0.2852(2) 0.44212(17) 0.0319(5) Uani 1 1 d . . .
C13 C -0.0978(3) 0.1848(3) 0.5175(2) 0.0421(6) Uani 1 1 d . . .
H13 H -0.2038 0.1341 0.5200 0.051 Uiso 1 1 calc R . .
C14 C 0.0371(3) 0.1631(3) 0.58770(19) 0.0443(6) Uani 1 1 d . . .
H14 H 0.0233 0.0960 0.6383 0.053 Uiso 1 1 calc R . .
C15 C 0.1941(3) 0.2407(3) 0.58353(19) 0.0434(6) Uani 1 1 d . . .
H15 H 0.2865 0.2262 0.6307 0.052 Uiso 1 1 calc R . .
C16 C 0.2102(3) 0.3387(3) 0.50893(19) 0.0390(5) Uani 1 1 d . . .
H16 H 0.3154 0.3922 0.5069 0.047 Uiso 1 1 calc R . .
C17 C -0.3536(3) 0.1973(2) 0.34136(17) 0.0320(5) Uani 1 1 d . . .
C18 C -0.3626(3) 0.0789(3) 0.2742(2) 0.0434(6) Uani 1 1 d . . .
H18 H -0.2741 0.0749 0.2458 0.052 Uiso 1 1 calc R . .
C19 C -0.5063(4) -0.0348(3) 0.2493(2) 0.0532(7) Uani 1 1 d . . .
H19 H -0.5143 -0.1161 0.2042 0.064 Uiso 1 1 calc R . .
C20 C -0.6370(3) -0.0276(3) 0.2912(2) 0.0535(7) Uani 1 1 d . . .
H20 H -0.7328 -0.1043 0.2745 0.064 Uiso 1 1 calc R . .
C21 C -0.6266(3) 0.0908(3) 0.3568(2) 0.0528(7) Uani 1 1 d . . .
H21 H -0.7157 0.0949 0.3846 0.063 Uiso 1 1 calc R . .
C22 C -0.4840(3) 0.2062(3) 0.3830(2) 0.0423(6) Uani 1 1 d . . .
H22 H -0.4771 0.2877 0.4277 0.051 Uiso 1 1 calc R . .
N3 N -0.1576(2) 0.4229(2) 0.30304(14) 0.0313(4) Uani 1 1 d . . .
N2 N -0.2027(2) 0.3135(2) 0.37025(15) 0.0367(5) Uani 1 1 d . . .
N1 N 0.0795(2) 0.3618(2) 0.43723(14) 0.0331(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8776(17) . ?
Fe1 N3 2.1051(18) . ?
Fe1 N1 2.122(2) . ?
Fe1 Cl2 2.2127(8) . ?
Fe1 Cl1 2.2585(7) . ?
O1 C1 1.321(3) . ?
C1 C10 1.396(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.355(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.418(3) . ?
C4 C9 1.426(3) . ?
C5 C6 1.362(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.456(3) . ?
C10 C11 1.429(3) . ?
C11 N3 1.297(3) . ?
C11 H11 0.9300 . ?
C12 N1 1.345(3) . ?
C12 N2 1.376(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.369(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.362(3) . ?
C15 H15 0.9300 . ?
C16 N1 1.360(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(4) . ?
C17 C22 1.375(3) . ?
C17 N2 1.445(3) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.356(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
N3 N2 1.401(2) . ?

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 N3 83.35(7) . . ?
O1 Fe1 N1 143.35(8) . . ?
N3 Fe1 N1 74.42(7) . . ?
O1 Fe1 Cl2 109.19(7) . . ?
N3 Fe1 Cl2 97.02(6) . . ?
N1 Fe1 Cl2 102.25(6) . . ?
O1 Fe1 Cl1 95.11(5) . . ?
N3 Fe1 Cl1 153.15(6) . . ?
N1 Fe1 Cl1 92.18(5) . . ?
Cl2 Fe1 Cl1 108.67(3) . . ?
C1 O1 Fe1 135.81(15) . . ?
O1 C1 C10 123.2(2) . . ?
O1 C1 C2 116.7(2) . . ?
C10 C1 C2 120.1(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 122.2(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 C9 119.6(2) . . ?
C5 C4 C9 118.9(2) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.5(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 117.8(2) . . ?
C8 C9 C10 124.3(2) . . ?
C4 C9 C10 117.9(2) . . ?
C1 C10 C11 120.94(19) . . ?
C1 C10 C9 119.9(2) . . ?
C11 C10 C9 119.1(2) . . ?
N3 C11 C10 124.4(2) . . ?
N3 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
N1 C12 N2 116.60(19) . . ?
N1 C12 C13 122.3(2) . . ?
N2 C12 C13 121.0(2) . . ?
C14 C13 C12 118.3(2) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N1 C16 C15 123.0(2) . . ?
N1 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C18 C17 C22 121.4(2) . . ?
C18 C17 N2 119.3(2) . . ?
C22 C17 N2 119.3(2) . . ?
C17 C18 C19 118.8(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 118.6(3) . . ?
C17 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C11 N3 N2 116.43(18) . . ?
C11 N3 Fe1 128.55(15) . . ?
N2 N3 Fe1 114.78(12) . . ?
C12 N2 N3 114.30(17) . . ?
C12 N2 C17 120.16(18) . . ?
N3 N2 C17 120.41(17) . . ?
C12 N1 C16 117.7(2) . . ?
C12 N1 Fe1 115.39(14) . . ?
C16 N1 Fe1 125.50(16) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.225
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410613'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 Fe N6 O2, (C H2 Cl2) (Cl O4)'
_chemical_formula_sum            'C37 H30 Cl3 Fe N6 O6'
_chemical_formula_weight         816.87

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.942(5)
_cell_length_b                   16.486(5)
_cell_length_c                   22.002(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.222(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3525(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    111
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.13

_exptl_crystal_description       squar
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19806
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         27.19
_reflns_number_total             6626
_reflns_number_gt                3472
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Kappa Apex'
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1089P)²+1.4991P] 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         6626
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1898
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.17656(9) 0.06854(5) 0.80721(5) 0.0446(4) Uani 1 1 d . . .
Cl1 Cl -0.1403(2) -0.19071(14) 0.64835(13) 0.0829(8) Uani 1 1 d . . .
O1 O 0.0880(5) 0.1393(3) 0.8516(2) 0.0555(13) Uani 1 1 d . . .
O2 O 0.1973(5) -0.0143(3) 0.8653(2) 0.0525(13) Uani 1 1 d . . .
N3 N 0.3581(5) 0.0999(3) 0.8487(3) 0.0427(14) Uani 1 1 d . . .
N2 N 0.4637(5) 0.0537(3) 0.8320(3) 0.0492(16) Uani 1 1 d . . .
N5 N -0.0574(6) 0.0839(3) 0.7125(3) 0.0562(16) Uani 1 1 d . . .
N6 N -0.0025(6) 0.0349(3) 0.7640(3) 0.0481(15) Uani 1 1 d . . .
N1 N 0.2800(6) 0.0018(3) 0.7589(3) 0.0432(14) Uani 1 1 d . . .
N4 N 0.1500(6) 0.1491(3) 0.7412(3) 0.0470(15) Uani 1 1 d . . .
C27 C -0.4791(15) 0.0952(12) 0.6431(11) 0.155(9) Uani 1 1 d . . .
H27 H -0.5732 0.1000 0.6273 0.186 Uiso 1 1 calc R . .
C31 C -0.0228(8) -0.0788(4) 0.8299(4) 0.0507(19) Uani 1 1 d . . .
C35 C 0.1376(8) -0.1229(4) 0.9213(3) 0.055(2) Uani 1 1 d . . .
H35 H 0.2219 -0.1177 0.9490 0.066 Uiso 1 1 calc R . .
C13 C 0.2927(8) 0.2034(4) 0.9131(3) 0.0492(19) Uani 1 1 d . . .
C36 C 0.1047(8) -0.0699(4) 0.8718(3) 0.0476(18) Uani 1 1 d . . .
O3 O -0.0588(7) -0.1239(5) 0.6420(5) 0.156(4) Uani 1 1 d . . .
O4 O -0.2496(6) -0.1669(4) 0.6771(4) 0.121(3) Uani 1 1 d . . .
C11 C 0.7072(8) 0.0653(4) 0.8780(4) 0.054(2) Uani 1 1 d . . .
H11 H 0.7161 0.1047 0.8489 0.064 Uiso 1 1 calc R . .
C18 C 0.3430(9) 0.2632(5) 0.9580(4) 0.064(2) Uani 1 1 d . . .
H18 H 0.4375 0.2689 0.9721 0.077 Uiso 1 1 calc R . .
C4 C 0.5036(8) -0.0517(4) 0.7610(4) 0.060(2) Uani 1 1 d . . .
H4 H 0.5968 -0.0531 0.7795 0.072 Uiso 1 1 calc R . .
C5 C 0.4155(8) -0.0006(4) 0.7837(3) 0.0466(18) Uani 1 1 d . . .
C3 C 0.4524(8) -0.0996(5) 0.7116(4) 0.067(2) Uani 1 1 d . . .
H3 H 0.5106 -0.1336 0.6954 0.080 Uiso 1 1 calc R . .
C12 C 0.3911(7) 0.1536(4) 0.8907(3) 0.0464(18) Uani 1 1 d . . .
H12 H 0.4840 0.1611 0.9080 0.056 Uiso 1 1 calc R . .
C2 C 0.3128(8) -0.0977(4) 0.6853(4) 0.062(2) Uani 1 1 d . . .
H2 H 0.2753 -0.1304 0.6515 0.075 Uiso 1 1 calc R . .
C32 C -0.1126(8) -0.1416(4) 0.8406(4) 0.065(2) Uani 1 1 d . . .
H32 H -0.1974 -0.1488 0.8137 0.079 Uiso 1 1 calc R . .
C34 C 0.0493(10) -0.1825(5) 0.9303(4) 0.069(2) Uani 1 1 d . . .
H34 H 0.0743 -0.2174 0.9640 0.082 Uiso 1 1 calc R . .
C30 C -0.0715(7) -0.0260(4) 0.7774(4) 0.054(2) Uani 1 1 d . . .
H30 H -0.1572 -0.0366 0.7521 0.064 Uiso 1 1 calc R . .
C6 C 0.5817(7) 0.0323(4) 0.8788(3) 0.0424(17) Uani 1 1 d . . .
C15 C 0.0614(8) 0.2461(4) 0.9177(4) 0.058(2) Uani 1 1 d . . .
H15 H -0.0336 0.2417 0.9046 0.070 Uiso 1 1 calc R . .
C1 C 0.2322(7) -0.0463(4) 0.7107(4) 0.056(2) Uani 1 1 d . . .
H1 H 0.1385 -0.0448 0.6933 0.067 Uiso 1 1 calc R . .
C7 C 0.5683(9) -0.0232(5) 0.9232(4) 0.069(2) Uani 1 1 d . . .
H7 H 0.4822 -0.0445 0.9242 0.083 Uiso 1 1 calc R . .
C14 C 0.1475(8) 0.1936(4) 0.8931(3) 0.0479(18) Uani 1 1 d . . .
C24 C -0.2056(8) 0.0857(5) 0.6873(4) 0.059(2) Uani 1 1 d . . .
C10 C 0.8209(8) 0.0393(5) 0.9213(4) 0.067(2) Uani 1 1 d . . .
H10 H 0.9074 0.0603 0.9207 0.080 Uiso 1 1 calc R . .
O5 O -0.1898(7) -0.2293(5) 0.5903(4) 0.125(3) Uani 1 1 d . . .
C33 C -0.0731(11) -0.1920(5) 0.8914(5) 0.077(3) Uani 1 1 d . . .
H33 H -0.1321 -0.2329 0.8986 0.092 Uiso 1 1 calc R . .
C20 C 0.2049(11) 0.2651(5) 0.6866(5) 0.079(3) Uani 1 1 d . . .
H20 H 0.2674 0.3053 0.6817 0.095 Uiso 1 1 calc R . .
C16 C 0.1153(10) 0.3037(5) 0.9605(4) 0.071(2) Uani 1 1 d . . .
H16 H 0.0563 0.3376 0.9763 0.085 Uiso 1 1 calc R . .
C17 C 0.2566(11) 0.3126(5) 0.9809(4) 0.074(2) Uani 1 1 d . . .
H17 H 0.2917 0.3521 1.0101 0.089 Uiso 1 1 calc R . .
C23 C 0.0251(8) 0.1467(4) 0.7029(4) 0.054(2) Uani 1 1 d . . .
C9 C 0.8069(10) -0.0160(6) 0.9640(5) 0.079(3) Uani 1 1 d . . .
H9 H 0.8843 -0.0332 0.9927 0.095 Uiso 1 1 calc R . .
C22 C -0.0152(9) 0.2030(5) 0.6555(4) 0.071(2) Uani 1 1 d . . .
H22 H -0.1025 0.2006 0.6299 0.085 Uiso 1 1 calc R . .
C19 C 0.2389(8) 0.2084(4) 0.7325(4) 0.059(2) Uani 1 1 d . . .
H19 H 0.3256 0.2104 0.7587 0.071 Uiso 1 1 calc R . .
C21 C 0.0761(11) 0.2620(5) 0.6475(5) 0.089(3) Uani 1 1 d . . .
H21 H 0.0517 0.2999 0.6157 0.107 Uiso 1 1 calc R . .
C29 C -0.2861(10) 0.1362(5) 0.7149(5) 0.084(3) Uani 1 1 d . . .
H29 H -0.2454 0.1677 0.7488 0.100 Uiso 1 1 calc R . .
C25 C -0.2606(12) 0.0391(6) 0.6377(6) 0.100(3) Uani 1 1 d . . .
H25 H -0.2059 0.0054 0.6191 0.120 Uiso 1 1 calc R . .
C26 C -0.4048(15) 0.0437(9) 0.6152(7) 0.129(5) Uani 1 1 d . . .
H26 H -0.4478 0.0119 0.5818 0.155 Uiso 1 1 calc R . .
C8 C 0.6820(11) -0.0475(5) 0.9661(4) 0.081(3) Uani 1 1 d . . .
H8 H 0.6734 -0.0852 0.9965 0.097 Uiso 1 1 calc R . .
C28 C -0.4202(14) 0.1401(9) 0.6934(8) 0.122(5) Uani 1 1 d . . .
H28 H -0.4741 0.1735 0.7126 0.147 Uiso 1 1 calc R . .
O6 O -0.0553(10) -0.2468(6) 0.6864(5) 0.174(4) Uani 1 1 d . . .
Cl3 Cl -0.0869(14) -0.0484(9) 0.4468(6) 0.450(7) Uani 1 1 d . . .
C37 C -0.139(4) -0.082(4) 0.496(2) 0.70(7) Uani 1 1 d . . .
H37A H -0.0801 -0.0660 0.5348 0.844 Uiso 1 1 calc R . .
H37B H -0.1361 -0.1405 0.4929 0.844 Uiso 1 1 calc R . .
Cl2 Cl -0.293(2) -0.0551(16) 0.4962(8) 0.681(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.852(4) . ?
Fe1 O1 1.858(4) . ?
Fe1 N3 1.914(6) . ?
Fe1 N6 1.914(6) . ?
Fe1 N4 1.945(6) . ?
Fe1 N1 1.966(5) . ?
Cl1 O3 1.392(7) . ?
Cl1 O6 1.404(8) . ?
Cl1 O5 1.419(7) . ?
Cl1 O4 1.424(6) . ?
O1 C14 1.325(8) . ?
O2 C36 1.328(8) . ?
N3 C12 1.271(8) . ?
N3 N2 1.407(7) . ?
N2 C5 1.394(8) . ?
N2 C6 1.432(9) . ?
N5 C23 1.364(8) . ?
N5 N6 1.406(8) . ?
N5 C24 1.461(9) . ?
N6 C30 1.284(8) . ?
N1 C1 1.327(8) . ?
N1 C5 1.343(8) . ?
N4 C23 1.346(9) . ?
N4 C19 1.357(8) . ?
C27 C26 1.355(19) . ?
C27 C28 1.36(2) . ?
C31 C36 1.408(10) . ?
C31 C32 1.419(9) . ?
C31 C30 1.445(10) . ?
C35 C34 1.361(10) . ?
C35 C36 1.380(9) . ?
C13 C18 1.408(10) . ?
C13 C14 1.427(10) . ?
C13 C12 1.442(9) . ?
C11 C6 1.364(9) . ?
C11 C10 1.383(10) . ?
C18 C17 1.357(10) . ?
C4 C3 1.352(10) . ?
C4 C5 1.382(9) . ?
C3 C2 1.387(10) . ?
C2 C1 1.365(9) . ?
C32 C33 1.379(11) . ?
C34 C33 1.340(11) . ?
C6 C7 1.365(10) . ?
C15 C16 1.364(10) . ?
C15 C14 1.404(9) . ?
C7 C8 1.370(11) . ?
C24 C25 1.351(12) . ?
C24 C29 1.381(11) . ?
C10 C9 1.337(11) . ?
C20 C19 1.366(10) . ?
C20 C21 1.385(12) . ?
C16 C17 1.389(11) . ?
C23 C22 1.389(10) . ?
C9 C8 1.356(11) . ?
C22 C21 1.367(11) . ?
C29 C28 1.318(14) . ?
C25 C26 1.417(15) . ?
Cl3 C37 1.40(3) . ?
C37 Cl2 1.60(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 95.5(2) . . ?
O2 Fe1 N3 85.0(2) . . ?
O1 Fe1 N3 94.8(2) . . ?
O2 Fe1 N6 94.9(2) . . ?
O1 Fe1 N6 87.0(2) . . ?
N3 Fe1 N6 178.2(2) . . ?
O2 Fe1 N4 175.5(2) . . ?
O1 Fe1 N4 87.6(2) . . ?
N3 Fe1 N4 97.9(2) . . ?
N6 Fe1 N4 82.1(3) . . ?
O2 Fe1 N1 88.1(2) . . ?
O1 Fe1 N1 175.0(2) . . ?
N3 Fe1 N1 82.0(2) . . ?
N6 Fe1 N1 96.2(2) . . ?
N4 Fe1 N1 89.0(2) . . ?
O3 Cl1 O6 107.0(6) . . ?
O3 Cl1 O5 111.3(5) . . ?
O6 Cl1 O5 107.0(5) . . ?
O3 Cl1 O4 110.0(4) . . ?
O6 Cl1 O4 109.6(5) . . ?
O5 Cl1 O4 111.8(4) . . ?
C14 O1 Fe1 126.5(4) . . ?
C36 O2 Fe1 127.2(4) . . ?
C12 N3 N2 118.4(6) . . ?
C12 N3 Fe1 127.4(5) . . ?
N2 N3 Fe1 114.2(4) . . ?
C5 N2 N3 113.1(6) . . ?
C5 N2 C6 119.1(5) . . ?
N3 N2 C6 119.2(5) . . ?
C23 N5 N6 114.7(6) . . ?
C23 N5 C24 121.1(6) . . ?
N6 N5 C24 120.4(5) . . ?
C30 N6 N5 120.0(6) . . ?
C30 N6 Fe1 126.7(5) . . ?
N5 N6 Fe1 113.3(4) . . ?
C1 N1 C5 117.8(6) . . ?
C1 N1 Fe1 128.8(5) . . ?
C5 N1 Fe1 113.0(5) . . ?
C23 N4 C19 118.4(6) . . ?
C23 N4 Fe1 114.1(4) . . ?
C19 N4 Fe1 127.3(6) . . ?
C26 C27 C28 121.9(15) . . ?
C36 C31 C32 118.6(7) . . ?
C36 C31 C30 124.2(6) . . ?
C32 C31 C30 117.2(7) . . ?
C34 C35 C36 121.3(8) . . ?
C18 C13 C14 118.8(7) . . ?
C18 C13 C12 118.1(7) . . ?
C14 C13 C12 123.0(7) . . ?
O2 C36 C35 117.8(7) . . ?
O2 C36 C31 123.4(7) . . ?
C35 C36 C31 118.7(7) . . ?
C6 C11 C10 118.9(7) . . ?
C17 C18 C13 121.4(8) . . ?
C3 C4 C5 119.1(7) . . ?
N1 C5 C4 121.9(7) . . ?
N1 C5 N2 116.4(6) . . ?
C4 C5 N2 121.7(7) . . ?
C4 C3 C2 119.7(7) . . ?
N3 C12 C13 123.8(7) . . ?
C1 C2 C3 117.7(7) . . ?
C33 C32 C31 119.5(8) . . ?
C33 C34 C35 121.2(8) . . ?
N6 C30 C31 123.3(7) . . ?
C11 C6 C7 120.3(7) . . ?
C11 C6 N2 120.3(6) . . ?
C7 C6 N2 119.4(7) . . ?
C16 C15 C14 120.8(8) . . ?
N1 C1 C2 123.7(7) . . ?
C6 C7 C8 119.9(8) . . ?
O1 C14 C15 117.6(7) . . ?
O1 C14 C13 124.4(6) . . ?
C15 C14 C13 118.0(7) . . ?
C25 C24 C29 121.6(8) . . ?
C25 C24 N5 119.9(8) . . ?
C29 C24 N5 118.5(8) . . ?
C9 C10 C11 120.3(8) . . ?
C34 C33 C32 120.7(8) . . ?
C19 C20 C21 119.1(8) . . ?
C15 C16 C17 121.3(7) . . ?
C18 C17 C16 119.5(8) . . ?
N4 C23 N5 115.5(6) . . ?
N4 C23 C22 122.1(7) . . ?
N5 C23 C22 122.4(8) . . ?
C10 C9 C8 121.1(8) . . ?
C21 C22 C23 118.6(8) . . ?
N4 C19 C20 122.0(7) . . ?
C22 C21 C20 119.9(8) . . ?
C28 C29 C24 120.5(11) . . ?
C24 C25 C26 117.3(11) . . ?
C27 C26 C25 118.9(15) . . ?
C9 C8 C7 119.5(8) . . ?
C29 C28 C27 119.7(14) . . ?
Cl3 C37 Cl2 114(3) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.19
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_ups429kgnt57a
_database_code_depnum_ccdc_archive 'CCDC 1410614'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Fe N6 O2, N O3, H2 O'
_chemical_formula_sum            'C38 H34 Fe N7 O6'
_chemical_formula_weight         740.57

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   28.134(8)
_cell_length_b                   12.016(4)
_cell_length_c                   20.690(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.965(11)
_cell_angle_gamma                90.00
_cell_volume                     6927(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    97
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      26.07

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080.0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49013
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         26.07
_reflns_number_total             6711
_reflns_number_gt                4529
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Kappa Apex'
_computing_cell_refinement       'Bruker SHELXTL-NT'
_computing_data_reduction        'Bruker SAINT + NT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.6359P] 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         6711
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.2055
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.015

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 0.635554(18) 0.64427(4) 0.76843(2) 0.0369(2) Uani 1 1 d . . .
O1 O 0.68480(10) 0.5677(2) 0.82070(13) 0.0493(7) Uani 1 1 d . . .
O2 O 0.67156(9) 0.7194(2) 0.71121(12) 0.0427(6) Uani 1 1 d . . .
O3 O 0.5516(3) 0.2741(8) 0.4586(3) 0.190(4) Uani 1 1 d . . .
O4 O 0.5036(2) 0.2814(9) 0.5266(4) 0.239(5) Uani 1 1 d . . .
O5 O 0.5347(3) 0.1509(9) 0.5024(5) 0.222(4) Uani 1 1 d . . .
N1 N 0.57889(10) 0.7628(3) 0.74757(15) 0.0414(7) Uani 1 1 d . . .
N2 N 0.62627(11) 0.8709(2) 0.82387(15) 0.0393(7) Uani 1 1 d . . .
N3 N 0.64538(10) 0.7651(2) 0.84334(14) 0.0362(7) Uani 1 1 d . . .
N4 N 0.61782(11) 0.5363(2) 0.68819(14) 0.0407(7) Uani 1 1 d . . .
N5 N 0.60081(12) 0.4290(3) 0.70468(15) 0.0434(8) Uani 1 1 d . . .
N6 N 0.58443(11) 0.5266(3) 0.79612(15) 0.0455(8) Uani 1 1 d . . .
N7 N 0.5259(2) 0.2588(7) 0.4930(3) 0.102(2) Uani 1 1 d . . .
C1 C 0.59172(13) 0.8653(3) 0.76781(19) 0.0407(9) Uani 1 1 d . . .
C2 C 0.57137(16) 0.9600(4) 0.7371(2) 0.0609(12) Uani 1 1 d . . .
H2 H 0.5820 1.0305 0.7510 0.073 Uiso 1 1 calc R . .
C3 C 0.53580(17) 0.9474(5) 0.6866(3) 0.0711(14) Uani 1 1 d . . .
H3 H 0.5219 1.0096 0.6649 0.085 Uiso 1 1 calc R . .
C4 C 0.52024(16) 0.8423(4) 0.6673(2) 0.0633(13) Uani 1 1 d . . .
H4 H 0.4948 0.8326 0.6339 0.076 Uiso 1 1 calc R . .
C5 C 0.54295(14) 0.7534(4) 0.6980(2) 0.0534(11) Uani 1 1 d . . .
H5 H 0.5331 0.6825 0.6840 0.064 Uiso 1 1 calc R . .
C6 C 0.66060(13) 0.7508(3) 0.90538(17) 0.0400(9) Uani 1 1 d . . .
C7 C 0.65562(19) 0.8412(4) 0.9541(2) 0.0632(13) Uani 1 1 d . . .
H7A H 0.6861 0.8767 0.9662 0.095 Uiso 1 1 calc R . .
H7B H 0.6449 0.8096 0.9922 0.095 Uiso 1 1 calc R . .
H7C H 0.6327 0.8951 0.9351 0.095 Uiso 1 1 calc R . .
C8 C 0.68158(14) 0.6445(3) 0.92767(18) 0.0433(9) Uani 1 1 d . . .
C9 C 0.6924(2) 0.6231(4) 0.9942(2) 0.0700(14) Uani 1 1 d . . .
H9 H 0.6862 0.6784 1.0233 0.084 Uiso 1 1 calc R . .
C10 C 0.7118(2) 0.5249(5) 1.0189(3) 0.0876(18) Uani 1 1 d . . .
H10 H 0.7183 0.5143 1.0638 0.105 Uiso 1 1 calc R . .
C11 C 0.7216(2) 0.4416(5) 0.9766(3) 0.0806(16) Uani 1 1 d . . .
H11 H 0.7348 0.3746 0.9929 0.097 Uiso 1 1 calc R . .
C12 C 0.71178(16) 0.4581(4) 0.9111(2) 0.0647(13) Uani 1 1 d . . .
H12 H 0.7182 0.4014 0.8830 0.078 Uiso 1 1 calc R . .
C13 C 0.69219(13) 0.5589(3) 0.88475(19) 0.0436(9) Uani 1 1 d . . .
C14 C 0.65861(13) 0.9656(3) 0.82921(18) 0.0404(9) Uani 1 1 d . . .
C15 C 0.70105(14) 0.9594(3) 0.8034(2) 0.0496(10) Uani 1 1 d . . .
H15 H 0.7095 0.8948 0.7831 0.060 Uiso 1 1 calc R . .
C16 C 0.73072(15) 1.0509(4) 0.8082(2) 0.0624(12) Uani 1 1 d . . .
H16 H 0.7597 1.0473 0.7914 0.075 Uiso 1 1 calc R . .
C17 C 0.71853(16) 1.1473(4) 0.8373(3) 0.0614(12) Uani 1 1 d . . .
H17 H 0.7389 1.2085 0.8399 0.074 Uiso 1 1 calc R . .
C18 C 0.67565(18) 1.1528(4) 0.8626(3) 0.0632(13) Uani 1 1 d . . .
H18 H 0.6672 1.2175 0.8828 0.076 Uiso 1 1 calc R . .
C19 C 0.64541(16) 1.0618(4) 0.8577(2) 0.0546(11) Uani 1 1 d . . .
H19 H 0.6162 1.0656 0.8738 0.066 Uiso 1 1 calc R . .
C20 C 0.65721(13) 0.7424(3) 0.64906(18) 0.0419(9) Uani 1 1 d . . .
C21 C 0.62762(14) 0.6721(3) 0.60738(19) 0.0436(9) Uani 1 1 d . . .
C22 C 0.61427(18) 0.7065(4) 0.5419(2) 0.0655(13) Uani 1 1 d . . .
H22 H 0.5950 0.6606 0.5131 0.079 Uiso 1 1 calc R . .
C23 C 0.6294(2) 0.8064(5) 0.5203(2) 0.0751(15) Uani 1 1 d . . .
H23 H 0.6193 0.8289 0.4776 0.090 Uiso 1 1 calc R . .
C24 C 0.6596(2) 0.8743(4) 0.5619(3) 0.0708(14) Uani 1 1 d . . .
H24 H 0.6705 0.9411 0.5466 0.085 Uiso 1 1 calc R . .
C25 C 0.67345(17) 0.8430(3) 0.6251(2) 0.0574(11) Uani 1 1 d . . .
H25 H 0.6938 0.8887 0.6527 0.069 Uiso 1 1 calc R . .
C26 C 0.60971(14) 0.5644(3) 0.62722(18) 0.0438(9) Uani 1 1 d . . .
C27 C 0.58176(19) 0.4917(4) 0.5773(2) 0.0695(14) Uani 1 1 d . . .
H27A H 0.6034 0.4527 0.5533 0.104 Uiso 1 1 calc R . .
H27B H 0.5604 0.5366 0.5480 0.104 Uiso 1 1 calc R . .
H27C H 0.5635 0.4389 0.5986 0.104 Uiso 1 1 calc R . .
C28 C 0.58462(14) 0.4288(3) 0.76580(19) 0.0441(9) Uani 1 1 d . . .
C29 C 0.56828(17) 0.3309(4) 0.7921(2) 0.0605(12) Uani 1 1 d . . .
H29 H 0.5700 0.2627 0.7714 0.073 Uiso 1 1 calc R . .
C30 C 0.54958(19) 0.3399(4) 0.8497(2) 0.0685(14) Uani 1 1 d . . .
H30 H 0.5381 0.2767 0.8683 0.082 Uiso 1 1 calc R . .
C31 C 0.54764(16) 0.4410(4) 0.8801(2) 0.0634(13) Uani 1 1 d . . .
H31 H 0.5344 0.4471 0.9188 0.076 Uiso 1 1 calc R . .
C32 C 0.56555(15) 0.5323(4) 0.8525(2) 0.0542(11) Uani 1 1 d . . .
H32 H 0.5647 0.6007 0.8733 0.065 Uiso 1 1 calc R . .
C33 C 0.62773(15) 0.3349(3) 0.68534(19) 0.0460(10) Uani 1 1 d . . .
C34 C 0.67688(16) 0.3327(3) 0.6996(2) 0.0587(12) Uani 1 1 d . . .
H34 H 0.6930 0.3911 0.7226 0.070 Uiso 1 1 calc R . .
C35 C 0.70222(19) 0.2442(4) 0.6797(3) 0.0719(14) Uani 1 1 d . . .
H35 H 0.7355 0.2435 0.6887 0.086 Uiso 1 1 calc R . .
C36 C 0.6788(2) 0.1577(4) 0.6470(3) 0.0681(14) Uani 1 1 d . . .
H36 H 0.6962 0.0981 0.6337 0.082 Uiso 1 1 calc R . .
C37 C 0.6300(2) 0.1581(4) 0.6336(2) 0.0672(13) Uani 1 1 d . . .
H37 H 0.6142 0.0978 0.6121 0.081 Uiso 1 1 calc R . .
C38 C 0.60393(17) 0.2471(4) 0.6516(2) 0.0589(11) Uani 1 1 d . . .
H38 H 0.5707 0.2482 0.6412 0.071 Uiso 1 1 calc R . .
O6 O 0.5441(2) 0.9578(5) 0.4293(3) 0.1157(19) Uiso 1 1 d . . .
H6A H 0.5529(8) 1.012(2) 0.4559(12) 0.000(6) Uiso 1 1 d . . .
H6B H 0.5348(9) 0.913(2) 0.4155(13) 0.000(7) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.876(3) . ?
Fe1 O2 1.891(3) . ?
Fe1 N4 2.111(3) . ?
Fe1 N3 2.114(3) . ?
Fe1 N1 2.136(3) . ?
Fe1 N6 2.150(3) . ?
O1 C13 1.317(4) . ?
O2 C20 1.323(4) . ?
O3 N7 1.100(6) . ?
O4 N7 1.034(6) . ?
O5 N7 1.328(9) . ?
N1 C1 1.335(5) . ?
N1 C5 1.342(5) . ?
N2 C1 1.408(5) . ?
N2 N3 1.417(4) . ?
N2 C14 1.452(5) . ?
N3 C6 1.307(5) . ?
N4 C26 1.295(5) . ?
N4 N5 1.434(4) . ?
N5 C28 1.402(5) . ?
N5 C33 1.448(5) . ?
N6 C28 1.333(5) . ?
N6 C32 1.349(5) . ?
C1 C2 1.387(6) . ?
C2 C3 1.352(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C8 1.455(5) . ?
C6 C7 1.502(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.391(6) . ?
C8 C13 1.417(6) . ?
C9 C10 1.370(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.410(6) . ?
C12 H12 0.9300 . ?
C14 C19 1.372(5) . ?
C14 C15 1.376(5) . ?
C15 C16 1.376(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.397(6) . ?
C20 C25 1.407(5) . ?
C21 C22 1.418(6) . ?
C21 C26 1.468(5) . ?
C22 C23 1.368(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.491(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.400(6) . ?
C29 C30 1.371(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.373(6) . ?
C33 C38 1.386(5) . ?
C34 C35 1.375(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.359(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.362(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
O6 H6A 0.87(3) . ?
O6 H6B 0.65(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 100.25(12) . . ?
O1 Fe1 N4 103.14(12) . . ?
O2 Fe1 N4 83.67(11) . . ?
O1 Fe1 N3 84.43(12) . . ?
O2 Fe1 N3 95.98(11) . . ?
N4 Fe1 N3 172.38(12) . . ?
O1 Fe1 N1 156.06(12) . . ?
O2 Fe1 N1 90.28(12) . . ?
N4 Fe1 N1 99.33(12) . . ?
N3 Fe1 N1 73.05(12) . . ?
O1 Fe1 N6 89.54(12) . . ?
O2 Fe1 N6 156.48(12) . . ?
N4 Fe1 N6 73.25(12) . . ?
N3 Fe1 N6 106.29(12) . . ?
N1 Fe1 N6 89.08(13) . . ?
C13 O1 Fe1 128.3(2) . . ?
C20 O2 Fe1 126.2(2) . . ?
C1 N1 C5 117.4(3) . . ?
C1 N1 Fe1 112.9(2) . . ?
C5 N1 Fe1 124.1(3) . . ?
C1 N2 N3 112.5(3) . . ?
C1 N2 C14 117.0(3) . . ?
N3 N2 C14 118.2(3) . . ?
C6 N3 N2 117.2(3) . . ?
C6 N3 Fe1 128.4(3) . . ?
N2 N3 Fe1 113.7(2) . . ?
C26 N4 N5 116.5(3) . . ?
C26 N4 Fe1 126.6(3) . . ?
N5 N4 Fe1 114.6(2) . . ?
C28 N5 N4 112.1(3) . . ?
C28 N5 C33 119.7(3) . . ?
N4 N5 C33 115.6(3) . . ?
C28 N6 C32 118.6(3) . . ?
C28 N6 Fe1 114.1(2) . . ?
C32 N6 Fe1 123.7(3) . . ?
O4 N7 O3 154.9(12) . . ?
O4 N7 O5 106.1(11) . . ?
O3 N7 O5 97.5(8) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 N2 115.4(3) . . ?
C2 C1 N2 122.1(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N3 C6 C8 119.3(3) . . ?
N3 C6 C7 121.1(3) . . ?
C8 C6 C7 119.6(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 116.7(4) . . ?
C9 C8 C6 120.0(4) . . ?
C13 C8 C6 123.3(3) . . ?
C10 C9 C8 123.4(5) . . ?
C10 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.7(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
O1 C13 C12 117.2(4) . . ?
O1 C13 C8 123.7(3) . . ?
C12 C13 C8 119.1(4) . . ?
C19 C14 C15 120.9(4) . . ?
C19 C14 N2 119.3(3) . . ?
C15 C14 N2 119.8(3) . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C14 C19 C18 119.8(4) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O2 C20 C21 123.3(3) . . ?
O2 C20 C25 116.8(4) . . ?
C21 C20 C25 119.8(4) . . ?
C20 C21 C22 118.0(4) . . ?
C20 C21 C26 124.0(3) . . ?
C22 C21 C26 118.0(4) . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.7(5) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
N4 C26 C21 118.7(3) . . ?
N4 C26 C27 121.8(4) . . ?
C21 C26 C27 119.5(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 C29 122.3(4) . . ?
N6 C28 N5 116.5(3) . . ?
C29 C28 N5 121.1(4) . . ?
C30 C29 C28 117.3(4) . . ?
C30 C29 H29 121.4 . . ?
C28 C29 H29 121.4 . . ?
C29 C30 C31 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 118.6(4) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
N6 C32 C31 122.3(4) . . ?
N6 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C38 119.7(4) . . ?
C34 C33 N5 120.4(4) . . ?
C38 C33 N5 119.9(4) . . ?
C33 C34 C35 119.9(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.3(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 119.3(5) . . ?
C37 C38 H38 120.4 . . ?
C33 C38 H38 120.4 . . ?
H6A O6 H6B 165(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Fe1 O1 C13 133.8(3) . . . . ?
N4 Fe1 O1 C13 -140.4(3) . . . . ?
N3 Fe1 O1 C13 38.7(3) . . . . ?
N1 Fe1 O1 C13 19.0(5) . . . . ?
N6 Fe1 O1 C13 -67.7(3) . . . . ?
O1 Fe1 O2 C20 146.1(3) . . . . ?
N4 Fe1 O2 C20 43.9(3) . . . . ?
N3 Fe1 O2 C20 -128.5(3) . . . . ?
N1 Fe1 O2 C20 -55.5(3) . . . . ?
N6 Fe1 O2 C20 32.8(5) . . . . ?
O1 Fe1 N1 C1 51.9(4) . . . . ?
O2 Fe1 N1 C1 -64.9(3) . . . . ?
N4 Fe1 N1 C1 -148.5(3) . . . . ?
N3 Fe1 N1 C1 31.3(3) . . . . ?
N6 Fe1 N1 C1 138.6(3) . . . . ?
O1 Fe1 N1 C5 -155.3(3) . . . . ?
O2 Fe1 N1 C5 88.0(3) . . . . ?
N4 Fe1 N1 C5 4.3(3) . . . . ?
N3 Fe1 N1 C5 -175.9(3) . . . . ?
N6 Fe1 N1 C5 -68.5(3) . . . . ?
C1 N2 N3 C6 -151.6(3) . . . . ?
C14 N2 N3 C6 67.2(4) . . . . ?
C1 N2 N3 Fe1 19.8(3) . . . . ?
C14 N2 N3 Fe1 -121.5(3) . . . . ?
O1 Fe1 N3 C6 -28.4(3) . . . . ?
O2 Fe1 N3 C6 -128.2(3) . . . . ?
N4 Fe1 N3 C6 144.8(8) . . . . ?
N1 Fe1 N3 C6 143.3(3) . . . . ?
N6 Fe1 N3 C6 59.4(3) . . . . ?
O1 Fe1 N3 N2 161.4(2) . . . . ?
O2 Fe1 N3 N2 61.6(2) . . . . ?
N4 Fe1 N3 N2 -25.4(10) . . . . ?
N1 Fe1 N3 N2 -26.9(2) . . . . ?
N6 Fe1 N3 N2 -110.8(2) . . . . ?
O1 Fe1 N4 C26 -136.8(3) . . . . ?
O2 Fe1 N4 C26 -37.7(3) . . . . ?
N3 Fe1 N4 C26 50.1(10) . . . . ?
N1 Fe1 N4 C26 51.5(3) . . . . ?
N6 Fe1 N4 C26 137.7(3) . . . . ?
O1 Fe1 N4 N5 61.0(3) . . . . ?
O2 Fe1 N4 N5 160.1(3) . . . . ?
N3 Fe1 N4 N5 -112.1(8) . . . . ?
N1 Fe1 N4 N5 -110.6(2) . . . . ?
N6 Fe1 N4 N5 -24.4(2) . . . . ?
C26 N4 N5 C28 -144.6(3) . . . . ?
Fe1 N4 N5 C28 19.5(4) . . . . ?
C26 N4 N5 C33 73.4(4) . . . . ?
Fe1 N4 N5 C33 -122.6(3) . . . . ?
O1 Fe1 N6 C28 -76.8(3) . . . . ?
O2 Fe1 N6 C28 38.5(5) . . . . ?
N4 Fe1 N6 C28 27.1(3) . . . . ?
N3 Fe1 N6 C28 -160.9(3) . . . . ?
N1 Fe1 N6 C28 127.1(3) . . . . ?
O1 Fe1 N6 C32 81.6(3) . . . . ?
O2 Fe1 N6 C32 -163.1(3) . . . . ?
N4 Fe1 N6 C32 -174.5(3) . . . . ?
N3 Fe1 N6 C32 -2.5(3) . . . . ?
N1 Fe1 N6 C32 -74.5(3) . . . . ?
C5 N1 C1 C2 -3.9(6) . . . . ?
Fe1 N1 C1 C2 150.9(3) . . . . ?
C5 N1 C1 N2 174.1(3) . . . . ?
Fe1 N1 C1 N2 -31.1(4) . . . . ?
N3 N2 C1 N1 7.5(4) . . . . ?
C14 N2 C1 N1 149.3(3) . . . . ?
N3 N2 C1 C2 -174.5(4) . . . . ?
C14 N2 C1 C2 -32.7(5) . . . . ?
N1 C1 C2 C3 2.9(7) . . . . ?
N2 C1 C2 C3 -175.0(4) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C3 C4 C5 -3.1(8) . . . . ?
C1 N1 C5 C4 1.4(6) . . . . ?
Fe1 N1 C5 C4 -150.3(4) . . . . ?
C3 C4 C5 N1 2.1(7) . . . . ?
N2 N3 C6 C8 -178.6(3) . . . . ?
Fe1 N3 C6 C8 11.5(5) . . . . ?
N2 N3 C6 C7 3.0(5) . . . . ?
Fe1 N3 C6 C7 -166.9(3) . . . . ?
N3 C6 C8 C9 -172.0(4) . . . . ?
C7 C6 C8 C9 6.4(6) . . . . ?
N3 C6 C8 C13 8.3(6) . . . . ?
C7 C6 C8 C13 -173.3(4) . . . . ?
C13 C8 C9 C10 -0.9(7) . . . . ?
C6 C8 C9 C10 179.4(5) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C10 C11 C12 C13 0.6(8) . . . . ?
Fe1 O1 C13 C12 146.1(3) . . . . ?
Fe1 O1 C13 C8 -33.9(5) . . . . ?
C11 C12 C13 O1 178.8(4) . . . . ?
C11 C12 C13 C8 -1.2(7) . . . . ?
C9 C8 C13 O1 -178.7(4) . . . . ?
C6 C8 C13 O1 1.0(6) . . . . ?
C9 C8 C13 C12 1.4(6) . . . . ?
C6 C8 C13 C12 -179.0(4) . . . . ?
C1 N2 C14 C19 88.2(5) . . . . ?
N3 N2 C14 C19 -132.3(4) . . . . ?
C1 N2 C14 C15 -89.2(4) . . . . ?
N3 N2 C14 C15 50.3(5) . . . . ?
C19 C14 C15 C16 1.7(6) . . . . ?
N2 C14 C15 C16 179.0(4) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C15 C14 C19 C18 -2.0(7) . . . . ?
N2 C14 C19 C18 -179.4(4) . . . . ?
C17 C18 C19 C14 1.5(7) . . . . ?
Fe1 O2 C20 C21 -35.0(5) . . . . ?
Fe1 O2 C20 C25 145.4(3) . . . . ?
O2 C20 C21 C22 179.3(4) . . . . ?
C25 C20 C21 C22 -1.1(6) . . . . ?
O2 C20 C21 C26 -1.0(6) . . . . ?
C25 C20 C21 C26 178.6(4) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C26 C21 C22 C23 179.4(4) . . . . ?
C21 C22 C23 C24 2.4(8) . . . . ?
C22 C23 C24 C25 -1.8(8) . . . . ?
C23 C24 C25 C20 -0.2(7) . . . . ?
O2 C20 C25 C24 -178.7(4) . . . . ?
C21 C20 C25 C24 1.7(6) . . . . ?
N5 N4 C26 C21 -178.2(3) . . . . ?
Fe1 N4 C26 C21 19.9(5) . . . . ?
N5 N4 C26 C27 3.3(6) . . . . ?
Fe1 N4 C26 C27 -158.5(3) . . . . ?
C20 C21 C26 N4 6.7(6) . . . . ?
C22 C21 C26 N4 -173.7(4) . . . . ?
C20 C21 C26 C27 -174.8(4) . . . . ?
C22 C21 C26 C27 4.8(6) . . . . ?
C32 N6 C28 C29 -3.4(6) . . . . ?
Fe1 N6 C28 C29 156.1(3) . . . . ?
C32 N6 C28 N5 174.7(3) . . . . ?
Fe1 N6 C28 N5 -25.7(4) . . . . ?
N4 N5 C28 N6 4.3(5) . . . . ?
C33 N5 C28 N6 144.6(4) . . . . ?
N4 N5 C28 C29 -177.5(4) . . . . ?
C33 N5 C28 C29 -37.2(6) . . . . ?
N6 C28 C29 C30 3.1(7) . . . . ?
N5 C28 C29 C30 -175.0(4) . . . . ?
C28 C29 C30 C31 -0.7(8) . . . . ?
C29 C30 C31 C32 -1.2(8) . . . . ?
C28 N6 C32 C31 1.4(6) . . . . ?
Fe1 N6 C32 C31 -156.0(4) . . . . ?
C30 C31 C32 N6 0.8(7) . . . . ?
C28 N5 C33 C34 -89.9(5) . . . . ?
N4 N5 C33 C34 49.1(5) . . . . ?
C28 N5 C33 C38 90.9(5) . . . . ?
N4 N5 C33 C38 -130.1(4) . . . . ?
C38 C33 C34 C35 0.7(7) . . . . ?
N5 C33 C34 C35 -178.5(4) . . . . ?
C33 C34 C35 C36 -1.1(8) . . . . ?
C34 C35 C36 C37 0.0(8) . . . . ?
C35 C36 C37 C38 1.6(8) . . . . ?
C36 C37 C38 C33 -2.0(7) . . . . ?
C34 C33 C38 C37 0.9(7) . . . . ?
N5 C33 C38 C37 -179.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        26.07
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.108
