# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_ferro
_database_code_depnum_ccdc_archive 'CCDC 1018535'
_audit_update_record             
;
2014-08-08 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Fe N6 O4, 2(C H4 O)'
_chemical_formula_sum            'C36 H36 Fe N6 O6'
_chemical_formula_weight         704.56

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.6299(4)
_cell_length_b                   11.4199(4)
_cell_length_c                   14.0961(5)
_cell_angle_alpha                101.1842(17)
_cell_angle_beta                 104.9276(17)
_cell_angle_gamma                94.4000(18)
_cell_volume                     1607.46(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3902
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      24.5

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.527
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   'SADABS (Bruker,2012)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII area detetor'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23640
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.834
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             5658
_reflns_number_gt                4239
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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)+(0.0364P)²+0.4266P] 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         5658
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.009
_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
C1 C 0.4605(3) -0.1390(3) 0.08025(19) 0.0375(7) Uani 1 1 d . . . . .
H1 H 0.3796 -0.1874 0.0588 0.045 Uiso 1 1 calc R U . . .
C2 C 0.5822(3) -0.1768(3) 0.0731(2) 0.0481(8) Uani 1 1 d . . . . .
H2 H 0.5945 -0.2543 0.0451 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6815(3) -0.0777(3) 0.1156(2) 0.0500(8) Uani 1 1 d . . . . .
H3 H 0.7706 -0.0783 0.1210 0.060 Uiso 1 1 calc R U . . .
C4 C 0.6218(3) 0.0219(3) 0.1481(2) 0.0412(7) Uani 1 1 d . . . . .
H4 H 0.6652 0.0991 0.1791 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4838(2) -0.0140(2) 0.12590(18) 0.0310(6) Uani 1 1 d . . . . .
C6 C 0.3873(3) 0.0642(2) 0.14296(18) 0.0315(6) Uani 1 1 d . . . . .
H6 H 0.4145 0.1456 0.1720 0.038 Uiso 1 1 calc R U . . .
C7 C 0.0562(2) 0.0739(2) 0.11995(17) 0.0259(6) Uani 1 1 d . . . . .
C8 C -0.0369(2) 0.1664(2) 0.11351(18) 0.0266(6) Uani 1 1 d . . . . .
H8A H -0.1043 0.1425 0.0497 0.032 Uiso 1 1 calc R U . . .
H8B H -0.0796 0.1686 0.1668 0.032 Uiso 1 1 calc R U . . .
C9 C -0.0524(2) 0.3728(2) 0.11974(16) 0.0245(6) Uani 1 1 d . . . . .
C10 C 0.0102(2) 0.4897(2) 0.12263(16) 0.0255(6) Uani 1 1 d . . . . .
C11 C 0.1936(3) 0.6128(2) 0.12800(18) 0.0359(7) Uani 1 1 d . . . . .
H11 H 0.2814 0.6225 0.1281 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1292(3) 0.7147(2) 0.13172(19) 0.0420(7) Uani 1 1 d . . . . .
H12 H 0.1734 0.7899 0.1360 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0017(3) 0.7014(2) 0.12901(19) 0.0430(8) Uani 1 1 d . . . . .
H13 H -0.0436 0.7679 0.1309 0.052 Uiso 1 1 calc R U . . .
C14 C -0.0639(3) 0.5871(2) 0.12331(18) 0.0323(6) Uani 1 1 d . . . . .
C15 C -0.1976(3) 0.5670(3) 0.1179(2) 0.0448(8) Uani 1 1 d . . . . .
H15 H -0.2470 0.6308 0.1178 0.054 Uiso 1 1 calc R U . . .
C16 C -0.2551(3) 0.4550(3) 0.1129(2) 0.0447(8) Uani 1 1 d . . . . .
H16 H -0.3442 0.4427 0.1084 0.054 Uiso 1 1 calc R U . . .
C17 C -0.1824(2) 0.3569(2) 0.11434(18) 0.0336(6) Uani 1 1 d . . . . .
H17 H -0.2235 0.2809 0.1116 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5057(3) -0.2109(2) 0.30048(18) 0.0316(6) Uani 1 1 d . . . . .
H18 H 0.4244 -0.2587 0.2768 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6275(3) -0.2486(2) 0.2936(2) 0.0371(7) Uani 1 1 d . . . . .
H19 H 0.6399 -0.3256 0.2645 0.045 Uiso 1 1 calc R U . . .
C20 C 0.7266(3) -0.1500(3) 0.3383(2) 0.0387(7) Uani 1 1 d . . . . .
H20 H 0.8157 -0.1506 0.3442 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6672(2) -0.0500(2) 0.37251(19) 0.0359(7) Uani 1 1 d . . . . .
H21 H 0.7104 0.0271 0.4044 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5296(2) -0.0870(2) 0.34995(18) 0.0278(6) Uani 1 1 d . . . . .
C23 C 0.4317(2) -0.0093(2) 0.36612(18) 0.0308(6) Uani 1 1 d . . . . .
H23 H 0.4535 0.0738 0.3787 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1125(2) -0.0016(2) 0.38212(18) 0.0297(6) Uani 1 1 d . . . . .
C25 C 0.0176(2) 0.0901(2) 0.3806(2) 0.0322(6) Uani 1 1 d . . . . .
H25A H -0.0604 0.0595 0.3247 0.039 Uiso 1 1 calc R U . . .
H25B H -0.0089 0.1010 0.4423 0.039 Uiso 1 1 calc R U . . .
C26 C -0.0091(2) 0.2921(2) 0.37081(17) 0.0289(6) Uani 1 1 d . . . . .
C27 C 0.0499(3) 0.4086(2) 0.37031(17) 0.0303(6) Uani 1 1 d . . . . .
C28 C 0.2283(3) 0.5333(2) 0.36921(19) 0.0384(7) Uani 1 1 d . . . . .
H28 H 0.3152 0.5442 0.3673 0.046 Uiso 1 1 calc R U . . .
C29 C 0.1614(3) 0.6343(2) 0.37283(19) 0.0418(7) Uani 1 1 d . . . . .
H29 H 0.2029 0.7097 0.3744 0.050 Uiso 1 1 calc R U . . .
C30 C 0.0348(3) 0.6188(2) 0.37396(18) 0.0403(7) Uani 1 1 d . . . . .
H30 H -0.0123 0.6842 0.3756 0.048 Uiso 1 1 calc R U . . .
C31 C -0.0268(3) 0.5046(2) 0.37272(17) 0.0341(6) Uani 1 1 d . . . . .
C32 C -0.1587(3) 0.4836(3) 0.37409(19) 0.0424(7) Uani 1 1 d . . . . .
H32 H -0.2088 0.5468 0.3762 0.051 Uiso 1 1 calc R U . . .
C33 C -0.2126(3) 0.3713(3) 0.3724(2) 0.0430(7) Uani 1 1 d . . . . .
H33 H -0.3001 0.3579 0.3721 0.052 Uiso 1 1 calc R U . . .
C34 C -0.1376(3) 0.2747(2) 0.37103(19) 0.0364(7) Uani 1 1 d . . . . .
H34 H -0.1759 0.1985 0.3703 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4402(4) 0.3157(3) 0.4704(3) 0.0824(12) Uani 1 1 d . . . . .
H35A H 0.4774 0.3964 0.4746 0.124 Uiso 1 1 calc R U . . .
H35B H 0.5095 0.2675 0.4864 0.124 Uiso 1 1 calc R U . . .
H35C H 0.3886 0.3166 0.5173 0.124 Uiso 1 1 calc R U . . .
C36 C 0.4277(3) 0.4036(3) 0.1822(3) 0.0784(12) Uani 1 1 d . . . . .
H36A H 0.4453 0.4744 0.1581 0.118 Uiso 1 1 calc R U . . .
H36B H 0.4976 0.3554 0.1812 0.118 Uiso 1 1 calc R U . . .
H36C H 0.4213 0.4267 0.2498 0.118 Uiso 1 1 calc R U . . .
Fe1 Fe 0.58884(3) -0.11162(3) 0.22074(3) 0.02914(12) Uani 1 1 d . . . . .
N1 N 0.2658(2) 0.02369(17) 0.11888(15) 0.0295(5) Uani 1 1 d . . . . .
N2 N 0.1829(2) 0.11050(19) 0.12988(15) 0.0284(5) Uani 1 1 d . . . . .
N3 N 0.1392(2) 0.50319(17) 0.12429(14) 0.0278(5) Uani 1 1 d . . . . .
N4 N 0.3164(2) -0.05276(18) 0.36336(15) 0.0303(5) Uani 1 1 d . . . . .
N5 N 0.2305(2) 0.0320(2) 0.37159(15) 0.0288(5) Uani 1 1 d . . . . .
N6 N 0.1771(2) 0.42362(18) 0.36830(15) 0.0335(5) Uani 1 1 d . . . . .
O1 O 0.01160(17) -0.02909(15) 0.11543(14) 0.0412(5) Uani 1 1 d . . . . .
O2 O 0.02654(15) 0.28408(13) 0.12197(12) 0.0276(4) Uani 1 1 d . . . . .
O3 O 0.07640(18) -0.10011(16) 0.39380(16) 0.0475(5) Uani 1 1 d . . . . .
O4 O 0.07199(16) 0.20359(14) 0.37098(13) 0.0327(4) Uani 1 1 d . . . . .
O5 O 0.3610(2) 0.26745(18) 0.37371(16) 0.0479(5) Uani 1 1 d . . . . .
O6 O 0.3121(2) 0.33860(19) 0.12178(19) 0.0601(6) Uani 1 1 d . . . . .
H1N H 0.250(2) 0.102(2) 0.3668(16) 0.021(7) Uiso 1 1 d . . . . .
H2N H 0.212(3) 0.187(2) 0.1328(19) 0.043(8) Uiso 1 1 d . . . . .
H2O H 0.296(3) 0.310(3) 0.365(2) 0.065(11) Uiso 1 1 d . . . . .
H1O H 0.248(3) 0.386(3) 0.124(3) 0.082(12) 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
C1 C2 1.417(4) . ?
C1 C5 1.421(4) . ?
C1 Fe1 2.045(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.408(4) . ?
C2 Fe1 2.050(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.402(4) . ?
C3 Fe1 2.058(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.428(3) . ?
C4 Fe1 2.051(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.447(3) . ?
C5 Fe1 2.068(2) . ?
C6 N1 1.272(3) . ?
C6 H6 0.9300 . ?
C7 O1 1.218(3) . ?
C7 N2 1.342(3) . ?
C7 C8 1.500(3) . ?
C8 O2 1.426(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C17 1.360(3) . ?
C9 O2 1.365(3) . ?
C9 C10 1.433(3) . ?
C10 N3 1.362(3) . ?
C10 C14 1.412(3) . ?
C11 N3 1.324(3) . ?
C11 C12 1.394(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.343(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.409(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(4) . ?
C15 C16 1.355(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.410(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.416(3) . ?
C18 C22 1.422(3) . ?
C18 Fe1 2.045(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.405(4) . ?
C19 Fe1 2.044(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.411(4) . ?
C20 Fe1 2.052(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.426(3) . ?
C21 Fe1 2.043(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.452(3) . ?
C22 Fe1 2.053(2) . ?
C23 N4 1.275(3) . ?
C23 H23 0.9300 . ?
C24 O3 1.216(3) . ?
C24 N5 1.337(3) . ?
C24 C25 1.508(3) . ?
C25 O4 1.423(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C34 1.365(3) . ?
C26 O4 1.378(3) . ?
C26 C27 1.429(3) . ?
C27 N6 1.359(3) . ?
C27 C31 1.415(3) . ?
C28 N6 1.323(3) . ?
C28 C29 1.400(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.348(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.409(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.410(4) . ?
C32 C33 1.357(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.410(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O5 1.384(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O6 1.364(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N1 N2 1.389(3) . ?
N2 H2N 0.89(3) . ?
N4 N5 1.389(3) . ?
N5 H1N 0.83(2) . ?
O5 H2O 0.87(3) . ?
O6 H1O 0.90(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.9(3) . . ?
C2 C1 Fe1 69.95(15) . . ?
C5 C1 Fe1 70.63(14) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Fe1 C1 H1 125.0 . . ?
C3 C2 C1 108.7(3) . . ?
C3 C2 Fe1 70.26(16) . . ?
C1 C2 Fe1 69.58(15) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 126.1 . . ?
C4 C3 C2 107.5(3) . . ?
C4 C3 Fe1 69.79(15) . . ?
C2 C3 Fe1 69.67(16) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 109.1(3) . . ?
C3 C4 Fe1 70.30(15) . . ?
C5 C4 Fe1 70.32(14) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 H4 125.4 . . ?
Fe1 C4 H4 125.5 . . ?
C1 C5 C4 106.7(2) . . ?
C1 C5 C6 127.3(2) . . ?
C4 C5 C6 125.9(2) . . ?
C1 C5 Fe1 68.96(14) . . ?
C4 C5 Fe1 69.11(14) . . ?
C6 C5 Fe1 128.91(17) . . ?
N1 C6 C5 121.2(2) . . ?
N1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O1 C7 N2 124.5(2) . . ?
O1 C7 C8 117.8(2) . . ?
N2 C7 C8 117.7(2) . . ?
O2 C8 C7 112.94(19) . . ?
O2 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
O2 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C17 C9 O2 124.8(2) . . ?
C17 C9 C10 119.7(2) . . ?
O2 C9 C10 115.5(2) . . ?
N3 C10 C14 122.0(2) . . ?
N3 C10 C9 119.0(2) . . ?
C14 C10 C9 119.0(2) . . ?
N3 C11 C12 124.8(3) . . ?
N3 C11 H11 117.6 . . ?
C12 C11 H11 117.6 . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 123.0(2) . . ?
C15 C14 C10 119.5(2) . . ?
C13 C14 C10 117.5(3) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C9 C17 C16 120.3(2) . . ?
C9 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C22 108.0(2) . . ?
C19 C18 Fe1 69.69(14) . . ?
C22 C18 Fe1 69.97(14) . . ?
C19 C18 H18 126.0 . . ?
C22 C18 H18 126.0 . . ?
Fe1 C18 H18 125.9 . . ?
C20 C19 C18 108.5(2) . . ?
C20 C19 Fe1 70.27(14) . . ?
C18 C19 Fe1 69.79(13) . . ?
C20 C19 H19 125.7 . . ?
C18 C19 H19 125.7 . . ?
Fe1 C19 H19 125.8 . . ?
C19 C20 C21 108.0(2) . . ?
C19 C20 Fe1 69.60(14) . . ?
C21 C20 Fe1 69.48(14) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 H20 126.0 . . ?
Fe1 C20 H20 126.5 . . ?
C20 C21 C22 108.4(2) . . ?
C20 C21 Fe1 70.20(15) . . ?
C22 C21 Fe1 69.99(14) . . ?
C20 C21 H21 125.8 . . ?
C22 C21 H21 125.8 . . ?
Fe1 C21 H21 125.6 . . ?
C18 C22 C21 107.1(2) . . ?
C18 C22 C23 126.8(2) . . ?
C21 C22 C23 125.9(2) . . ?
C18 C22 Fe1 69.40(14) . . ?
C21 C22 Fe1 69.27(14) . . ?
C23 C22 Fe1 122.12(16) . . ?
N4 C23 C22 121.2(2) . . ?
N4 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
O3 C24 N5 124.9(2) . . ?
O3 C24 C25 117.5(2) . . ?
N5 C24 C25 117.5(2) . . ?
O4 C25 C24 112.8(2) . . ?
O4 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
O4 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C34 C26 O4 124.6(2) . . ?
C34 C26 C27 120.0(2) . . ?
O4 C26 C27 115.4(2) . . ?
N6 C27 C31 122.5(2) . . ?
N6 C27 C26 119.1(2) . . ?
C31 C27 C26 118.4(2) . . ?
N6 C28 C29 124.8(3) . . ?
N6 C28 H28 117.6 . . ?
C29 C28 H28 117.6 . . ?
C30 C29 C28 117.9(3) . . ?
C30 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 122.9(3) . . ?
C30 C31 C27 117.1(3) . . ?
C32 C31 C27 120.0(2) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C26 C34 C33 120.6(3) . . ?
C26 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 Fe1 C19 67.78(11) . . ?
C21 Fe1 C18 68.17(10) . . ?
C19 Fe1 C18 40.52(10) . . ?
C21 Fe1 C1 159.82(10) . . ?
C19 Fe1 C1 122.23(11) . . ?
C18 Fe1 C1 107.09(11) . . ?
C21 Fe1 C2 158.77(11) . . ?
C19 Fe1 C2 107.09(12) . . ?
C18 Fe1 C2 122.25(12) . . ?
C1 Fe1 C2 40.47(10) . . ?
C21 Fe1 C4 109.64(11) . . ?
C19 Fe1 C4 158.47(11) . . ?
C18 Fe1 C4 160.29(10) . . ?
C1 Fe1 C4 67.81(11) . . ?
C2 Fe1 C4 67.10(12) . . ?
C21 Fe1 C22 40.74(9) . . ?
C19 Fe1 C22 68.18(10) . . ?
C18 Fe1 C22 40.62(9) . . ?
C1 Fe1 C22 122.96(10) . . ?
C2 Fe1 C22 158.56(12) . . ?
C4 Fe1 C22 124.85(11) . . ?
C21 Fe1 C20 40.32(10) . . ?
C19 Fe1 C20 40.13(10) . . ?
C18 Fe1 C20 67.95(10) . . ?
C1 Fe1 C20 157.98(11) . . ?
C2 Fe1 C20 122.57(11) . . ?
C4 Fe1 C20 123.97(11) . . ?
C22 Fe1 C20 68.19(10) . . ?
C21 Fe1 C3 123.82(12) . . ?
C19 Fe1 C3 122.32(11) . . ?
C18 Fe1 C3 157.82(12) . . ?
C1 Fe1 C3 68.02(12) . . ?
C2 Fe1 C3 40.07(12) . . ?
C4 Fe1 C3 39.91(11) . . ?
C22 Fe1 C3 160.17(12) . . ?
C20 Fe1 C3 107.99(11) . . ?
C21 Fe1 C5 124.52(11) . . ?
C19 Fe1 C5 158.66(10) . . ?
C18 Fe1 C5 123.27(10) . . ?
C1 Fe1 C5 40.41(10) . . ?
C2 Fe1 C5 67.72(11) . . ?
C4 Fe1 C5 40.57(9) . . ?
C22 Fe1 C5 108.62(10) . . ?
C20 Fe1 C5 160.17(11) . . ?
C3 Fe1 C5 67.97(10) . . ?
C6 N1 N2 115.0(2) . . ?
C7 N2 N1 118.4(2) . . ?
C7 N2 H2N 121.8(17) . . ?
N1 N2 H2N 118.9(17) . . ?
C11 N3 C10 117.1(2) . . ?
C23 N4 N5 114.5(2) . . ?
C24 N5 N4 119.4(2) . . ?
C24 N5 H1N 119.7(16) . . ?
N4 N5 H1N 120.8(16) . . ?
C28 N6 C27 117.1(2) . . ?
C9 O2 C8 115.68(17) . . ?
C26 O4 C25 115.70(18) . . ?
C35 O5 H2O 106(2) . . ?
C36 O6 H1O 108(2) . . ?

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
C5 C1 C2 C3 1.2(3) . . . . ?
Fe1 C1 C2 C3 -59.55(18) . . . . ?
C5 C1 C2 Fe1 60.72(17) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
Fe1 C2 C3 C4 -59.77(18) . . . . ?
C1 C2 C3 Fe1 59.13(18) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
Fe1 C3 C4 C5 -59.83(17) . . . . ?
C2 C3 C4 Fe1 59.69(18) . . . . ?
C2 C1 C5 C4 -1.2(3) . . . . ?
Fe1 C1 C5 C4 59.06(16) . . . . ?
C2 C1 C5 C6 176.1(2) . . . . ?
Fe1 C1 C5 C6 -123.6(2) . . . . ?
C2 C1 C5 Fe1 -60.29(17) . . . . ?
C3 C4 C5 C1 0.8(3) . . . . ?
Fe1 C4 C5 C1 -58.97(16) . . . . ?
C3 C4 C5 C6 -176.6(2) . . . . ?
Fe1 C4 C5 C6 123.6(2) . . . . ?
C3 C4 C5 Fe1 59.81(18) . . . . ?
C1 C5 C6 N1 1.8(4) . . . . ?
C4 C5 C6 N1 178.7(2) . . . . ?
Fe1 C5 C6 N1 -90.2(3) . . . . ?
O1 C7 C8 O2 178.6(2) . . . . ?
N2 C7 C8 O2 -1.6(3) . . . . ?
C17 C9 C10 N3 -177.6(2) . . . . ?
O2 C9 C10 N3 1.9(3) . . . . ?
C17 C9 C10 C14 2.2(3) . . . . ?
O2 C9 C10 C14 -178.3(2) . . . . ?
N3 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 -178.5(3) . . . . ?
C12 C13 C14 C10 1.2(4) . . . . ?
N3 C10 C14 C15 177.8(2) . . . . ?
C9 C10 C14 C15 -2.0(3) . . . . ?
N3 C10 C14 C13 -2.0(3) . . . . ?
C9 C10 C14 C13 178.3(2) . . . . ?
C13 C14 C15 C16 -179.8(3) . . . . ?
C10 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
O2 C9 C17 C16 179.7(2) . . . . ?
C10 C9 C17 C16 -0.8(4) . . . . ?
C15 C16 C17 C9 -0.7(4) . . . . ?
C22 C18 C19 C20 0.1(3) . . . . ?
Fe1 C18 C19 C20 59.83(17) . . . . ?
C22 C18 C19 Fe1 -59.74(16) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
Fe1 C19 C20 C21 59.07(17) . . . . ?
C18 C19 C20 Fe1 -59.53(16) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
Fe1 C20 C21 C22 59.80(16) . . . . ?
C19 C20 C21 Fe1 -59.14(17) . . . . ?
C19 C18 C22 C21 0.3(3) . . . . ?
Fe1 C18 C22 C21 -59.25(16) . . . . ?
C19 C18 C22 C23 174.9(2) . . . . ?
Fe1 C18 C22 C23 115.4(2) . . . . ?
C19 C18 C22 Fe1 59.56(16) . . . . ?
C20 C21 C22 C18 -0.6(3) . . . . ?
Fe1 C21 C22 C18 59.33(16) . . . . ?
C20 C21 C22 C23 -175.3(2) . . . . ?
Fe1 C21 C22 C23 -115.3(2) . . . . ?
C20 C21 C22 Fe1 -59.93(17) . . . . ?
C18 C22 C23 N4 21.0(4) . . . . ?
C21 C22 C23 N4 -165.4(2) . . . . ?
Fe1 C22 C23 N4 108.1(2) . . . . ?
O3 C24 C25 O4 177.4(2) . . . . ?
N5 C24 C25 O4 -2.0(3) . . . . ?
C34 C26 C27 N6 -178.8(2) . . . . ?
O4 C26 C27 N6 1.1(3) . . . . ?
C34 C26 C27 C31 1.6(3) . . . . ?
O4 C26 C27 C31 -178.4(2) . . . . ?
N6 C28 C29 C30 -1.0(4) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C29 C30 C31 C32 179.8(2) . . . . ?
C29 C30 C31 C27 0.0(4) . . . . ?
N6 C27 C31 C30 -0.6(4) . . . . ?
C26 C27 C31 C30 178.9(2) . . . . ?
N6 C27 C31 C32 179.6(2) . . . . ?
C26 C27 C31 C32 -0.9(3) . . . . ?
C30 C31 C32 C33 179.7(2) . . . . ?
C27 C31 C32 C33 -0.5(4) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
O4 C26 C34 C33 179.0(2) . . . . ?
C27 C26 C34 C33 -1.0(4) . . . . ?
C32 C33 C34 C26 -0.4(4) . . . . ?
C5 C6 N1 N2 -173.7(2) . . . . ?
O1 C7 N2 N1 10.4(4) . . . . ?
C8 C7 N2 N1 -169.3(2) . . . . ?
C6 N1 N2 C7 -170.6(2) . . . . ?
C12 C11 N3 C10 0.9(4) . . . . ?
C14 C10 N3 C11 0.9(3) . . . . ?
C9 C10 N3 C11 -179.3(2) . . . . ?
C22 C23 N4 N5 -174.7(2) . . . . ?
O3 C24 N5 N4 6.6(4) . . . . ?
C25 C24 N5 N4 -174.1(2) . . . . ?
C23 N4 N5 C24 -171.8(2) . . . . ?
C29 C28 N6 C27 0.5(4) . . . . ?
C31 C27 N6 C28 0.3(3) . . . . ?
C26 C27 N6 C28 -179.2(2) . . . . ?
C17 C9 O2 C8 2.8(3) . . . . ?
C10 C9 O2 C8 -176.68(19) . . . . ?
C7 C8 O2 C9 -178.08(19) . . . . ?
C34 C26 O4 C25 -5.4(3) . . . . ?
C27 C26 O4 C25 174.6(2) . . . . ?
C24 C25 O4 C26 -178.9(2) . . . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.052

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1018549'
_audit_update_record             
;
2014-08-08 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H23 Fe N3 O4'
_chemical_formula_weight         449.28

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.9238(15)
_cell_length_b                   19.0060(16)
_cell_length_c                   7.3188(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.414(11)
_cell_angle_gamma                90.00
_cell_volume                     2048.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1640
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9285
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3604
_reflns_number_gt                3247
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0276P)²+1.1030P] 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         3604
_refine_ls_number_parameters     294
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.29588(16) 0.60401(13) 1.2252(3) 0.0447(5) Uani 1 1 d . . .
H1 H 0.2697 0.6406 1.2826 0.054 Uiso 1 1 calc R . .
C2 C 0.38646(17) 0.58081(15) 1.2694(3) 0.0551(7) Uani 1 1 d . . .
H2 H 0.4305 0.5994 1.3612 0.066 Uiso 1 1 calc R . .
C3 C 0.39884(17) 0.52471(14) 1.1507(3) 0.0537(6) Uani 1 1 d . . .
H3 H 0.4525 0.4999 1.1505 0.064 Uiso 1 1 calc R . .
C4 C 0.31621(15) 0.51259(11) 1.0323(3) 0.0439(5) Uani 1 1 d . . .
H4 H 0.3057 0.4784 0.9403 0.053 Uiso 1 1 calc R . .
C5 C 0.25146(14) 0.56165(11) 1.0775(3) 0.0357(5) Uani 1 1 d . . .
C6 C 0.4139(2) 0.70889(14) 0.9712(4) 0.0654(8) Uani 1 1 d . . .
H6 H 0.4358 0.7399 1.0663 0.079 Uiso 1 1 calc R . .
C7 C 0.46376(18) 0.65785(17) 0.9008(4) 0.0644(8) Uani 1 1 d . . .
H7 H 0.5250 0.6484 0.9406 0.077 Uiso 1 1 calc R . .
C8 C 0.4074(2) 0.62261(15) 0.7603(4) 0.0657(8) Uani 1 1 d . . .
H8 H 0.4240 0.5857 0.6894 0.079 Uiso 1 1 calc R . .
C9 C 0.3211(2) 0.65298(17) 0.7451(4) 0.0684(9) Uani 1 1 d . . .
H9 H 0.2698 0.6399 0.6621 0.082 Uiso 1 1 calc R . .
C10 C 0.3262(2) 0.70640(14) 0.8772(4) 0.0676(8) Uani 1 1 d . . .
H10 H 0.2786 0.7353 0.8980 0.081 Uiso 1 1 calc R . .
C11 C 0.15886(14) 0.57315(11) 0.9865(3) 0.0362(5) Uani 1 1 d . . .
H11 H 0.1299 0.6152 1.0054 0.043 Uiso 1 1 calc R . .
C12 C -0.02744(14) 0.49937(11) 0.7145(3) 0.0367(5) Uani 1 1 d . . .
C13 C -0.11697(14) 0.52568(10) 0.6137(3) 0.0373(5) Uani 1 1 d . . .
H13A H -0.1269 0.5074 0.4883 0.045 Uiso 1 1 calc R . .
H13B H -0.1655 0.5085 0.6753 0.045 Uiso 1 1 calc R . .
C14 C -0.19809(14) 0.62976(11) 0.5207(3) 0.0366(5) Uani 1 1 d . . .
C15 C -0.27463(15) 0.59354(13) 0.4488(3) 0.0477(6) Uani 1 1 d . . .
H15 H -0.2756 0.5447 0.4561 0.057 Uiso 1 1 calc R . .
C16 C -0.35202(16) 0.63013(16) 0.3636(4) 0.0588(7) Uani 1 1 d . . .
H16 H -0.4039 0.6050 0.3149 0.071 Uiso 1 1 calc R . .
C17 C -0.35282(17) 0.70112(15) 0.3509(4) 0.0565(7) Uani 1 1 d . . .
H17 H -0.4050 0.7242 0.2940 0.068 Uiso 1 1 calc R . .
C18 C -0.27529(15) 0.74016(13) 0.4231(3) 0.0445(5) Uani 1 1 d . . .
C19 C -0.27061(18) 0.81394(14) 0.4154(4) 0.0552(7) Uani 1 1 d . . .
H19 H -0.3204 0.8395 0.3571 0.066 Uiso 1 1 calc R . .
C20 C -0.1942(2) 0.84793(13) 0.4923(4) 0.0571(7) Uani 1 1 d . . .
H20 H -0.1909 0.8968 0.4887 0.069 Uiso 1 1 calc R . .
C21 C -0.12081(18) 0.80834(12) 0.5768(3) 0.0517(6) Uani 1 1 d . . .
H21 H -0.0687 0.8323 0.6303 0.062 Uiso 1 1 calc R . .
C22 C -0.19675(14) 0.70463(11) 0.5102(3) 0.0363(5) Uani 1 1 d . . .
N1 N 0.11666(12) 0.52662(9) 0.8815(2) 0.0391(4) Uani 1 1 d . . .
N2 N 0.03037(12) 0.54731(9) 0.7973(3) 0.0386(4) Uani 1 1 d D . .
N3 N -0.12012(12) 0.73933(9) 0.5862(2) 0.0420(4) Uani 1 1 d . . .
O1 O -0.01284(11) 0.43613(8) 0.7177(2) 0.0513(4) Uani 1 1 d . . .
O2 O -0.11963(10) 0.60010(7) 0.6079(2) 0.0402(3) Uani 1 1 d . . .
O3 O 0.04890(13) 0.69801(9) 0.7554(3) 0.0577(5) Uani 1 1 d GD . .
O4 O 0.11958(13) 0.67818(10) 0.4325(3) 0.0601(5) Uani 1 1 d D . .
Fe1 Fe 0.358893(19) 0.612643(15) 1.00110(4) 0.03317(10) Uani 1 1 d . . .
H2A H 0.0201(15) 0.5919(9) 0.787(3) 0.041(6) Uiso 1 1 d D . .
H3A H -0.0086(12) 0.7079(15) 0.707(4) 0.080(10) Uiso 1 1 d D . .
H4B H 0.0980(19) 0.6858(15) 0.538(3) 0.076(10) Uiso 1 1 d D . .
H3B H 0.0743(17) 0.7337(13) 0.818(4) 0.081(10) Uiso 1 1 d D . .
H4A H 0.091(2) 0.6393(14) 0.382(4) 0.116(14) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.408(3) . ?
C1 C5 1.422(3) . ?
C1 Fe1 2.027(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.407(4) . ?
C2 Fe1 2.031(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(3) . ?
C3 Fe1 2.033(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.420(3) . ?
C4 Fe1 2.030(2) . ?
C4 H4 0.9300 . ?
C5 C11 1.449(3) . ?
C5 Fe1 2.029(2) . ?
C6 C7 1.373(4) . ?
C6 C10 1.377(4) . ?
C6 Fe1 2.032(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(4) . ?
C7 Fe1 2.025(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.399(4) . ?
C8 Fe1 2.021(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(4) . ?
C9 Fe1 2.018(2) . ?
C9 H9 0.9300 . ?
C10 Fe1 2.023(2) . ?
C10 H10 0.9300 . ?
C11 N1 1.269(3) . ?
C11 H11 0.9300 . ?
C12 O1 1.221(3) . ?
C12 N2 1.331(3) . ?
C12 C13 1.502(3) . ?
C13 O2 1.415(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O2 1.361(2) . ?
C14 C15 1.364(3) . ?
C14 C22 1.425(3) . ?
C15 C16 1.404(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.352(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(3) . ?
C18 C22 1.411(3) . ?
C19 C20 1.350(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9300 . ?
C21 N3 1.313(3) . ?
C21 H21 0.9300 . ?
C22 N3 1.358(3) . ?
N1 N2 1.391(2) . ?
N2 H2A 0.862(16) . ?
O3 H3A 0.893(17) . ?
O3 H3B 0.872(17) . ?
O4 H4B 0.896(17) . ?
O4 H4A 0.902(18) . ?

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
C2 C1 C5 107.9(2) . . ?
C2 C1 Fe1 69.87(13) . . ?
C5 C1 Fe1 69.56(12) . . ?
C2 C1 H1 126.0 . . ?
C5 C1 H1 126.0 . . ?
Fe1 C1 H1 126.1 . . ?
C3 C2 C1 108.3(2) . . ?
C3 C2 Fe1 69.82(13) . . ?
C1 C2 Fe1 69.51(13) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 126.4 . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 Fe1 69.65(13) . . ?
C2 C3 Fe1 69.68(14) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.4 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe1 69.88(13) . . ?
C5 C4 Fe1 69.47(12) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C1 107.38(19) . . ?
C4 C5 C11 128.7(2) . . ?
C1 C5 C11 123.7(2) . . ?
C4 C5 Fe1 69.56(12) . . ?
C1 C5 Fe1 69.39(12) . . ?
C11 C5 Fe1 122.58(14) . . ?
C7 C6 C10 108.5(3) . . ?
C7 C6 Fe1 69.97(15) . . ?
C10 C6 Fe1 69.80(15) . . ?
C7 C6 H6 125.7 . . ?
C10 C6 H6 125.7 . . ?
Fe1 C6 H6 126.1 . . ?
C6 C7 C8 108.6(3) . . ?
C6 C7 Fe1 70.48(15) . . ?
C8 C7 Fe1 69.74(15) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Fe1 C7 H7 125.7 . . ?
C7 C8 C9 107.3(3) . . ?
C7 C8 Fe1 70.09(14) . . ?
C9 C8 Fe1 69.61(15) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
Fe1 C8 H8 125.6 . . ?
C10 C9 C8 107.5(3) . . ?
C10 C9 Fe1 70.00(15) . . ?
C8 C9 Fe1 69.86(14) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
Fe1 C9 H9 125.5 . . ?
C6 C10 C9 108.1(3) . . ?
C6 C10 Fe1 70.50(15) . . ?
C9 C10 Fe1 69.60(15) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 125.5 . . ?
N1 C11 C5 121.0(2) . . ?
N1 C11 H11 119.5 . . ?
C5 C11 H11 119.5 . . ?
O1 C12 N2 124.4(2) . . ?
O1 C12 C13 118.60(19) . . ?
N2 C12 C13 116.99(18) . . ?
O2 C13 C12 111.45(17) . . ?
O2 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
O2 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
O2 C14 C15 125.0(2) . . ?
O2 C14 C22 114.85(18) . . ?
C15 C14 C22 120.1(2) . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 123.8(2) . . ?
C17 C18 C22 119.3(2) . . ?
C19 C18 C22 116.9(2) . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
N3 C21 C20 124.3(3) . . ?
N3 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
N3 C22 C18 122.3(2) . . ?
N3 C22 C14 118.76(19) . . ?
C18 C22 C14 119.0(2) . . ?
C11 N1 N2 113.77(18) . . ?
C12 N2 N1 119.51(18) . . ?
C12 N2 H2A 122.7(16) . . ?
N1 N2 H2A 117.1(16) . . ?
C21 N3 C22 117.7(2) . . ?
C14 O2 C13 116.48(16) . . ?
H3A O3 H3B 111(2) . . ?
H4B O4 H4A 106(2) . . ?
C9 Fe1 C8 40.53(12) . . ?
C9 Fe1 C10 40.41(12) . . ?
C8 Fe1 C10 67.72(12) . . ?
C9 Fe1 C7 67.51(12) . . ?
C8 Fe1 C7 40.18(12) . . ?
C10 Fe1 C7 66.92(12) . . ?
C9 Fe1 C1 133.34(12) . . ?
C8 Fe1 C1 173.43(12) . . ?
C10 Fe1 C1 108.93(11) . . ?
C7 Fe1 C1 144.69(11) . . ?
C9 Fe1 C5 108.91(10) . . ?
C8 Fe1 C5 134.20(11) . . ?
C10 Fe1 C5 113.63(10) . . ?
C7 Fe1 C5 174.22(11) . . ?
C1 Fe1 C5 41.05(9) . . ?
C9 Fe1 C4 114.52(11) . . ?
C8 Fe1 C4 110.46(11) . . ?
C10 Fe1 C4 144.92(12) . . ?
C7 Fe1 C4 135.51(12) . . ?
C1 Fe1 C4 68.75(10) . . ?
C5 Fe1 C4 40.97(9) . . ?
C9 Fe1 C2 172.97(13) . . ?
C8 Fe1 C2 145.71(12) . . ?
C10 Fe1 C2 133.77(13) . . ?
C7 Fe1 C2 115.49(11) . . ?
C1 Fe1 C2 40.61(10) . . ?
C5 Fe1 C2 68.62(9) . . ?
C4 Fe1 C2 68.29(10) . . ?
C9 Fe1 C6 67.31(12) . . ?
C8 Fe1 C6 67.22(12) . . ?
C10 Fe1 C6 39.71(12) . . ?
C7 Fe1 C6 39.55(12) . . ?
C1 Fe1 C6 114.17(11) . . ?
C5 Fe1 C6 144.24(11) . . ?
C4 Fe1 C6 174.45(11) . . ?
C2 Fe1 C6 110.54(12) . . ?
C9 Fe1 C3 145.60(13) . . ?
C8 Fe1 C3 115.55(11) . . ?
C10 Fe1 C3 173.54(13) . . ?
C7 Fe1 C3 111.59(11) . . ?
C1 Fe1 C3 68.39(10) . . ?
C5 Fe1 C3 68.55(9) . . ?
C4 Fe1 C3 40.47(9) . . ?
C2 Fe1 C3 40.50(11) . . ?
C6 Fe1 C3 135.24(12) . . ?

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
C5 C1 C2 C3 0.1(3) . . . . ?
Fe1 C1 C2 C3 -59.24(16) . . . . ?
C5 C1 C2 Fe1 59.38(15) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
Fe1 C2 C3 C4 -59.12(16) . . . . ?
C1 C2 C3 Fe1 59.05(16) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
Fe1 C3 C4 C5 -59.17(15) . . . . ?
C2 C3 C4 Fe1 59.14(17) . . . . ?
C3 C4 C5 C1 0.1(2) . . . . ?
Fe1 C4 C5 C1 -59.31(14) . . . . ?
C3 C4 C5 C11 175.4(2) . . . . ?
Fe1 C4 C5 C11 116.0(2) . . . . ?
C3 C4 C5 Fe1 59.42(15) . . . . ?
C2 C1 C5 C4 -0.1(2) . . . . ?
Fe1 C1 C5 C4 59.42(14) . . . . ?
C2 C1 C5 C11 -175.72(19) . . . . ?
Fe1 C1 C5 C11 -116.14(19) . . . . ?
C2 C1 C5 Fe1 -59.57(16) . . . . ?
C10 C6 C7 C8 0.2(3) . . . . ?
Fe1 C6 C7 C8 59.54(18) . . . . ?
C10 C6 C7 Fe1 -59.35(18) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
Fe1 C7 C8 C9 59.92(18) . . . . ?
C6 C7 C8 Fe1 -60.00(18) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
Fe1 C8 C9 C10 60.17(18) . . . . ?
C7 C8 C9 Fe1 -60.22(17) . . . . ?
C7 C6 C10 C9 -0.2(3) . . . . ?
Fe1 C6 C10 C9 -59.68(18) . . . . ?
C7 C6 C10 Fe1 59.46(19) . . . . ?
C8 C9 C10 C6 0.2(3) . . . . ?
Fe1 C9 C10 C6 60.25(18) . . . . ?
C8 C9 C10 Fe1 -60.08(17) . . . . ?
C4 C5 C11 N1 19.2(3) . . . . ?
C1 C5 C11 N1 -166.2(2) . . . . ?
Fe1 C5 C11 N1 108.1(2) . . . . ?
O1 C12 C13 O2 -174.35(19) . . . . ?
N2 C12 C13 O2 6.7(3) . . . . ?
O2 C14 C15 C16 179.2(2) . . . . ?
C22 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C19 180.0(2) . . . . ?
C16 C17 C18 C22 -0.4(4) . . . . ?
C17 C18 C19 C20 178.3(2) . . . . ?
C22 C18 C19 C20 -1.3(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 N3 0.6(4) . . . . ?
C17 C18 C22 N3 -178.7(2) . . . . ?
C19 C18 C22 N3 1.0(3) . . . . ?
C17 C18 C22 C14 0.6(3) . . . . ?
C19 C18 C22 C14 -179.7(2) . . . . ?
O2 C14 C22 N3 -0.3(3) . . . . ?
C15 C14 C22 N3 178.8(2) . . . . ?
O2 C14 C22 C18 -179.64(17) . . . . ?
C15 C14 C22 C18 -0.6(3) . . . . ?
C5 C11 N1 N2 -176.72(17) . . . . ?
O1 C12 N2 N1 5.6(3) . . . . ?
C13 C12 N2 N1 -175.52(18) . . . . ?
C11 N1 N2 C12 -166.62(19) . . . . ?
C20 C21 N3 C22 -0.9(4) . . . . ?
C18 C22 N3 C21 0.1(3) . . . . ?
C14 C22 N3 C21 -179.2(2) . . . . ?
C15 C14 O2 C13 3.7(3) . . . . ?
C22 C14 O2 C13 -177.26(18) . . . . ?
C12 C13 O2 C14 -179.56(16) . . . . ?
C10 C9 Fe1 C8 -118.3(3) . . . . ?
C8 C9 Fe1 C10 118.3(3) . . . . ?
C10 C9 Fe1 C7 -80.32(19) . . . . ?
C8 C9 Fe1 C7 37.98(18) . . . . ?
C10 C9 Fe1 C1 65.1(2) . . . . ?
C8 C9 Fe1 C1 -176.57(16) . . . . ?
C10 C9 Fe1 C5 104.54(18) . . . . ?
C8 C9 Fe1 C5 -137.17(17) . . . . ?
C10 C9 Fe1 C4 148.40(17) . . . . ?
C8 C9 Fe1 C4 -93.30(18) . . . . ?
C10 C9 Fe1 C2 36.3(10) . . . . ?
C8 C9 Fe1 C2 154.6(8) . . . . ?
C10 C9 Fe1 C6 -37.32(17) . . . . ?
C8 C9 Fe1 C6 80.98(19) . . . . ?
C10 C9 Fe1 C3 -176.06(18) . . . . ?
C8 C9 Fe1 C3 -57.8(3) . . . . ?
C7 C8 Fe1 C9 118.2(3) . . . . ?
C7 C8 Fe1 C10 80.1(2) . . . . ?
C9 C8 Fe1 C10 -38.08(18) . . . . ?
C9 C8 Fe1 C7 -118.2(3) . . . . ?
C7 C8 Fe1 C1 140.6(9) . . . . ?
C9 C8 Fe1 C1 22.4(10) . . . . ?
C7 C8 Fe1 C5 -178.01(16) . . . . ?
C9 C8 Fe1 C5 63.8(2) . . . . ?
C7 C8 Fe1 C4 -137.60(17) . . . . ?
C9 C8 Fe1 C4 104.20(18) . . . . ?
C7 C8 Fe1 C2 -56.4(3) . . . . ?
C9 C8 Fe1 C2 -174.6(2) . . . . ?
C7 C8 Fe1 C6 36.98(18) . . . . ?
C9 C8 Fe1 C6 -81.22(19) . . . . ?
C7 C8 Fe1 C3 -93.78(19) . . . . ?
C9 C8 Fe1 C3 148.02(17) . . . . ?
C6 C10 Fe1 C9 -118.9(2) . . . . ?
C6 C10 Fe1 C8 -80.70(19) . . . . ?
C9 C10 Fe1 C8 38.20(18) . . . . ?
C6 C10 Fe1 C7 -36.99(17) . . . . ?
C9 C10 Fe1 C7 81.90(19) . . . . ?
C6 C10 Fe1 C1 105.34(18) . . . . ?
C9 C10 Fe1 C1 -135.76(17) . . . . ?
C6 C10 Fe1 C5 149.27(16) . . . . ?
C9 C10 Fe1 C5 -91.83(18) . . . . ?
C6 C10 Fe1 C4 -174.93(18) . . . . ?
C9 C10 Fe1 C4 -56.0(3) . . . . ?
C6 C10 Fe1 C2 66.9(2) . . . . ?
C9 C10 Fe1 C2 -174.24(17) . . . . ?
C9 C10 Fe1 C6 118.9(2) . . . . ?
C6 C10 Fe1 C3 40.9(10) . . . . ?
C9 C10 Fe1 C3 159.8(9) . . . . ?
C6 C7 Fe1 C9 81.1(2) . . . . ?
C8 C7 Fe1 C9 -38.31(18) . . . . ?
C6 C7 Fe1 C8 119.4(3) . . . . ?
C6 C7 Fe1 C10 37.13(18) . . . . ?
C8 C7 Fe1 C10 -82.30(19) . . . . ?
C6 C7 Fe1 C1 -53.3(3) . . . . ?
C8 C7 Fe1 C1 -172.77(18) . . . . ?
C6 C7 Fe1 C5 133.7(10) . . . . ?
C8 C7 Fe1 C5 14.3(11) . . . . ?
C6 C7 Fe1 C4 -176.19(17) . . . . ?
C8 C7 Fe1 C4 64.4(2) . . . . ?
C6 C7 Fe1 C2 -91.9(2) . . . . ?
C8 C7 Fe1 C2 148.66(18) . . . . ?
C8 C7 Fe1 C6 -119.4(3) . . . . ?
C6 C7 Fe1 C3 -136.07(18) . . . . ?
C8 C7 Fe1 C3 104.50(18) . . . . ?
C2 C1 Fe1 C9 -174.79(17) . . . . ?
C5 C1 Fe1 C9 66.1(2) . . . . ?
C2 C1 Fe1 C8 165.3(9) . . . . ?
C5 C1 Fe1 C8 46.2(10) . . . . ?
C2 C1 Fe1 C10 -136.35(18) . . . . ?
C5 C1 Fe1 C10 104.56(16) . . . . ?
C2 C1 Fe1 C7 -59.8(3) . . . . ?
C5 C1 Fe1 C7 -178.92(17) . . . . ?
C2 C1 Fe1 C5 119.1(2) . . . . ?
C2 C1 Fe1 C4 81.01(16) . . . . ?
C5 C1 Fe1 C4 -38.09(13) . . . . ?
C5 C1 Fe1 C2 -119.1(2) . . . . ?
C2 C1 Fe1 C6 -93.87(18) . . . . ?
C5 C1 Fe1 C6 147.03(15) . . . . ?
C2 C1 Fe1 C3 37.38(16) . . . . ?
C5 C1 Fe1 C3 -81.71(15) . . . . ?
C4 C5 Fe1 C9 105.93(16) . . . . ?
C1 C5 Fe1 C9 -135.33(16) . . . . ?
C11 C5 Fe1 C9 -17.7(2) . . . . ?
C4 C5 Fe1 C8 67.89(19) . . . . ?
C1 C5 Fe1 C8 -173.38(16) . . . . ?
C11 C5 Fe1 C8 -55.8(2) . . . . ?
C4 C5 Fe1 C10 149.16(15) . . . . ?
C1 C5 Fe1 C10 -92.11(17) . . . . ?
C11 C5 Fe1 C10 25.5(2) . . . . ?
C4 C5 Fe1 C7 55.0(10) . . . . ?
C1 C5 Fe1 C7 173.8(10) . . . . ?
C11 C5 Fe1 C7 -68.6(11) . . . . ?
C4 C5 Fe1 C1 -118.73(19) . . . . ?
C11 C5 Fe1 C1 117.6(2) . . . . ?
C1 C5 Fe1 C4 118.73(19) . . . . ?
C11 C5 Fe1 C4 -123.7(2) . . . . ?
C4 C5 Fe1 C2 -81.08(15) . . . . ?
C1 C5 Fe1 C2 37.65(15) . . . . ?
C11 C5 Fe1 C2 155.2(2) . . . . ?
C4 C5 Fe1 C6 -176.89(18) . . . . ?
C1 C5 Fe1 C6 -58.2(2) . . . . ?
C11 C5 Fe1 C6 59.4(3) . . . . ?
C4 C5 Fe1 C3 -37.44(14) . . . . ?
C1 C5 Fe1 C3 81.30(15) . . . . ?
C11 C5 Fe1 C3 -161.1(2) . . . . ?
C3 C4 Fe1 C9 149.61(17) . . . . ?
C5 C4 Fe1 C9 -91.03(16) . . . . ?
C3 C4 Fe1 C8 105.78(17) . . . . ?
C5 C4 Fe1 C8 -134.86(15) . . . . ?
C3 C4 Fe1 C10 -174.17(19) . . . . ?
C5 C4 Fe1 C10 -54.8(2) . . . . ?
C3 C4 Fe1 C7 67.4(2) . . . . ?
C5 C4 Fe1 C7 -173.24(14) . . . . ?
C3 C4 Fe1 C1 -81.20(16) . . . . ?
C5 C4 Fe1 C1 38.16(13) . . . . ?
C3 C4 Fe1 C5 -119.36(19) . . . . ?
C3 C4 Fe1 C2 -37.40(15) . . . . ?
C5 C4 Fe1 C2 81.95(14) . . . . ?
C3 C4 Fe1 C6 41.5(11) . . . . ?
C5 C4 Fe1 C6 160.9(10) . . . . ?
C5 C4 Fe1 C3 119.36(19) . . . . ?
C3 C2 Fe1 C9 152.3(9) . . . . ?
C1 C2 Fe1 C9 32.7(10) . . . . ?
C3 C2 Fe1 C8 -57.4(3) . . . . ?
C1 C2 Fe1 C8 -177.05(19) . . . . ?
C3 C2 Fe1 C10 -175.65(16) . . . . ?
C1 C2 Fe1 C10 64.7(2) . . . . ?
C3 C2 Fe1 C7 -93.98(18) . . . . ?
C1 C2 Fe1 C7 146.39(16) . . . . ?
C3 C2 Fe1 C1 119.6(2) . . . . ?
C3 C2 Fe1 C5 81.58(15) . . . . ?
C1 C2 Fe1 C5 -38.04(14) . . . . ?
C3 C2 Fe1 C4 37.38(14) . . . . ?
C1 C2 Fe1 C4 -82.24(15) . . . . ?
C3 C2 Fe1 C6 -136.80(16) . . . . ?
C1 C2 Fe1 C6 103.57(17) . . . . ?
C1 C2 Fe1 C3 -119.6(2) . . . . ?
C7 C6 Fe1 C9 -81.7(2) . . . . ?
C10 C6 Fe1 C9 37.96(18) . . . . ?
C7 C6 Fe1 C8 -37.55(17) . . . . ?
C10 C6 Fe1 C8 82.08(19) . . . . ?
C7 C6 Fe1 C10 -119.6(2) . . . . ?
C10 C6 Fe1 C7 119.6(2) . . . . ?
C7 C6 Fe1 C1 149.46(16) . . . . ?
C10 C6 Fe1 C1 -90.92(19) . . . . ?
C7 C6 Fe1 C5 -172.85(16) . . . . ?
C10 C6 Fe1 C5 -53.2(2) . . . . ?
C7 C6 Fe1 C4 28.7(12) . . . . ?
C10 C6 Fe1 C4 148.4(10) . . . . ?
C7 C6 Fe1 C2 105.54(18) . . . . ?
C10 C6 Fe1 C2 -134.83(18) . . . . ?
C7 C6 Fe1 C3 66.4(2) . . . . ?
C10 C6 Fe1 C3 -173.99(17) . . . . ?
C4 C3 Fe1 C9 -54.6(2) . . . . ?
C2 C3 Fe1 C9 -174.21(19) . . . . ?
C4 C3 Fe1 C8 -92.10(17) . . . . ?
C2 C3 Fe1 C8 148.25(16) . . . . ?
C4 C3 Fe1 C10 148.7(9) . . . . ?
C2 C3 Fe1 C10 29.1(10) . . . . ?
C4 C3 Fe1 C7 -135.91(16) . . . . ?
C2 C3 Fe1 C7 104.44(17) . . . . ?
C4 C3 Fe1 C1 82.16(15) . . . . ?
C2 C3 Fe1 C1 -37.49(14) . . . . ?
C4 C3 Fe1 C5 37.88(13) . . . . ?
C2 C3 Fe1 C5 -81.78(15) . . . . ?
C2 C3 Fe1 C4 -119.7(2) . . . . ?
C4 C3 Fe1 C2 119.7(2) . . . . ?
C4 C3 Fe1 C6 -174.78(16) . . . . ?
C2 C3 Fe1 C6 65.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 O3 0.93 2.56 3.206(3) 126.8 .
C21 H21 O1 0.93 2.48 3.340(3) 153.0 2_556
N2 H2A O3 0.862(16) 2.083(18) 2.899(2) 158(2) .
O3 H3A N3 0.893(17) 1.852(18) 2.737(3) 171(3) .
O4 H4B O3 0.896(17) 1.871(17) 2.767(3) 177(3) .
O3 H3B O4 0.872(17) 1.943(18) 2.808(3) 172(3) 4_576
O4 H4A O1 0.902(18) 1.916(19) 2.810(2) 171(3) 3_566

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042
