# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_i10573-auto_a
_database_code_depnum_ccdc_archive 'CCDC 1548999'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H31 Cl2 Fe N5 O'
_chemical_formula_weight         796.51

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'

_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                   10.4707(5)
_cell_length_b                   13.0591(6)
_cell_length_c                   14.8946(7)
_cell_angle_alpha                89.716(2)
_cell_angle_beta                 75.015(2)
_cell_angle_gamma                68.874(2)
_cell_volume                     1826.35(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2135
_cell_measurement_theta_min      2.243
_cell_measurement_theta_max      24.572

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.605
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9420
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11853
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_full        25.120
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             6385
_reflns_number_gt                4176
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0576P)²] 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         6385
_refine_ls_number_parameters     499
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.027
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.65357(5) 0.60358(4) 0.72524(3) 0.02671(16) Uani 1 1 d . . . A 1
N1A N 0.9025(4) 0.3483(2) 0.8422(2) 0.0349(8) Uani 0.5 1 d . . P A 1
N2 N 0.5740(3) 0.6667(2) 0.86121(18) 0.0273(7) Uani 1 1 d . . . A 1
N3 N 0.5125(3) 0.7378(2) 0.69050(19) 0.0275(7) Uani 1 1 d . . . A 1
N4 N 0.7086(3) 0.5323(2) 0.59359(19) 0.0284(7) Uani 1 1 d . . . A 1
N5 N 0.8091(4) 0.6224(2) 0.7148(2) 0.0393(8) Uani 1 1 d . . . A 1
O1 O 0.9265(4) 0.5878(3) 0.7216(3) 0.0793(11) Uani 1 1 d . . . A 1
C1A C 0.7307(4) 0.4463(3) 0.7692(2) 0.0317(9) Uani 0.5 1 d . . P A 1
C2A C 0.7747(4) 0.4384(3) 0.8549(2) 0.0295(9) Uani 0.5 1 d . . P A 1
C3 C 0.7096(4) 0.5090(3) 0.9365(2) 0.0274(8) Uani 1 1 d . . . A 1
C4 C 0.6052(4) 0.6148(3) 0.9380(2) 0.0285(8) Uani 1 1 d . . . A 1
C5 C 0.5192(4) 0.6864(3) 1.0215(2) 0.0306(9) Uani 1 1 d . . . A 1
H5 H 0.5185 0.6695 1.0837 0.037 Uiso 1 1 calc R U . A 1
C6 C 0.4395(4) 0.7817(3) 0.9954(2) 0.0309(9) Uani 1 1 d . . . A 1
H6 H 0.3731 0.8450 1.0359 0.037 Uiso 1 1 calc R U . A 1
C7 C 0.4734(4) 0.7702(3) 0.8950(2) 0.0263(8) Uani 1 1 d . . . A 1
C8 C 0.4112(4) 0.8520(2) 0.8418(2) 0.0274(8) Uani 1 1 d . . . A 1
C9 C 0.4340(4) 0.8376(3) 0.7459(2) 0.0278(8) Uani 1 1 d . . . A 1
C10 C 0.3809(4) 0.9235(3) 0.6899(2) 0.0330(9) Uani 1 1 d . . . A 1
H10 H 0.3251 0.9987 0.7113 0.040 Uiso 1 1 calc R U . A 1
C11 C 0.4244(4) 0.8779(3) 0.6016(2) 0.0323(9) Uani 1 1 d . . . A 1
H11 H 0.4045 0.9151 0.5489 0.039 Uiso 1 1 calc R U . A 1
C12 C 0.5065(4) 0.7630(3) 0.6009(2) 0.0270(8) Uani 1 1 d . . . A 1
C13 C 0.5709(4) 0.6891(3) 0.5207(2) 0.0288(8) Uani 1 1 d . . . A 1
C14 C 0.6602(4) 0.5795(3) 0.5200(2) 0.0295(9) Uani 1 1 d . . . A 1
C15 C 0.7163(4) 0.5007(3) 0.4402(2) 0.0374(10) Uani 1 1 d . . . A 1
H15 H 0.6973 0.5129 0.3813 0.045 Uiso 1 1 calc R U . A 1
C16 C 0.8005(4) 0.4064(3) 0.4637(2) 0.0355(10) Uani 1 1 d . . . A 1
H16 H 0.8525 0.3394 0.4244 0.043 Uiso 1 1 calc R U . A 1
C17 C 0.7979(4) 0.4251(3) 0.5591(2) 0.0317(9) Uani 1 1 d . . . A 1
C18 C 0.8779(4) 0.3463(3) 0.6085(2) 0.0297(9) Uani 1 1 d . . . A 1
C19A C 0.8525(4) 0.3626(3) 0.7038(2) 0.0310(9) Uani 0.5 1 d . . P A 1
C20A C 0.9496(4) 0.3047(3) 0.7530(2) 0.0398(9) Uani 0.5 1 d . . P A 1
H20A H 1.0358 0.2437 0.7270 0.048 Uiso 0.5 1 calc R U P A 1
C21 C 0.7546(4) 0.4748(3) 1.0221(2) 0.0282(8) Uani 1 1 d . . . A 1
C22 C 0.7507(4) 0.3759(3) 1.0554(2) 0.0301(9) Uani 1 1 d . . . A 1
H22 H 0.7211 0.3304 1.0225 0.036 Uiso 1 1 calc R U . A 1
C23 C 0.7899(4) 0.3428(3) 1.1369(2) 0.0332(9) Uani 1 1 d . . . A 1
H23 H 0.7850 0.2760 1.1599 0.040 Uiso 1 1 calc R U . A 1
C24 C 0.8354(4) 0.4068(3) 1.1835(2) 0.0395(10) Uani 1 1 d . . . A 1
H24 H 0.8615 0.3845 1.2390 0.047 Uiso 1 1 calc R U . A 1
C25 C 0.8435(5) 0.5035(3) 1.1500(3) 0.0481(11) Uani 1 1 d . . . A 1
H25 H 0.8773 0.5467 1.1818 0.058 Uiso 1 1 calc R U . A 1
C26 C 0.8023(4) 0.5381(3) 1.0701(3) 0.0420(11) Uani 1 1 d . . . A 1
H26 H 0.8068 0.6054 1.0480 0.050 Uiso 1 1 calc R U . A 1
C27 C 0.3131(4) 0.9640(3) 0.8910(2) 0.0264(8) Uani 1 1 d . . . A 1
C28 C 0.3654(4) 1.0304(3) 0.9304(2) 0.0324(9) Uani 1 1 d . . . A 1
H28 H 0.4636 1.0050 0.9278 0.039 Uiso 1 1 calc R U . A 1
C29 C 0.2733(4) 1.1350(3) 0.9740(3) 0.0379(10) Uani 1 1 d . . . A 1
H29 H 0.3094 1.1807 1.0009 0.045 Uiso 1 1 calc R U . A 1
C30 C 0.1324(4) 1.1722(3) 0.9781(3) 0.0411(10) Uani 1 1 d . . . A 1
H30 H 0.0710 1.2437 1.0075 0.049 Uiso 1 1 calc R U . A 1
C31 C 0.0786(4) 1.1067(3) 0.9399(3) 0.0436(11) Uani 1 1 d . . . A 1
H31 H -0.0199 1.1326 0.9434 0.052 Uiso 1 1 calc R U . A 1
C32 C 0.1688(4) 1.0026(3) 0.8963(3) 0.0386(10) Uani 1 1 d . . . A 1
H32 H 0.1316 0.9574 0.8699 0.046 Uiso 1 1 calc R U . A 1
C33 C 0.5513(4) 0.7289(3) 0.4293(2) 0.0295(9) Uani 1 1 d . . . A 1
C34 C 0.6616(4) 0.7452(3) 0.3637(3) 0.0407(10) Uani 1 1 d . . . A 1
H34 H 0.7492 0.7324 0.3777 0.049 Uiso 1 1 calc R U . A 1
C35 C 0.6449(5) 0.7801(3) 0.2777(3) 0.0435(10) Uani 1 1 d . . . A 1
H35 H 0.7214 0.7902 0.2330 0.052 Uiso 1 1 calc R U . A 1
C36 C 0.5183(5) 0.8000(3) 0.2573(3) 0.0392(10) Uani 1 1 d . . . A 1
H36 H 0.5066 0.8250 0.1988 0.047 Uiso 1 1 calc R U . A 1
C37 C 0.4087(4) 0.7839(3) 0.3213(3) 0.0379(10) Uani 1 1 d . . . A 1
H37 H 0.3214 0.7964 0.3067 0.046 Uiso 1 1 calc R U . A 1
C38 C 0.4248(4) 0.7493(3) 0.4075(2) 0.0346(9) Uani 1 1 d . . . A 1
H38 H 0.3477 0.7396 0.4519 0.041 Uiso 1 1 calc R U . A 1
C39 C 0.9984(4) 0.2471(3) 0.5533(2) 0.0280(9) Uani 1 1 d . . . A 1
C40 C 1.0998(4) 0.2596(3) 0.4773(2) 0.0323(9) Uani 1 1 d . . . A 1
H40 H 1.0923 0.3316 0.4610 0.039 Uiso 1 1 calc R U . A 1
C41 C 1.2113(4) 0.1690(3) 0.4249(2) 0.0349(9) Uani 1 1 d . . . A 1
H41 H 1.2796 0.1789 0.3732 0.042 Uiso 1 1 calc R U . A 1
C42 C 1.2230(4) 0.0647(3) 0.4480(2) 0.0341(9) Uani 1 1 d . . . A 1
H42 H 1.2987 0.0023 0.4116 0.041 Uiso 1 1 calc R U . A 1
C43 C 1.1262(4) 0.0506(3) 0.5229(3) 0.0407(10) Uani 1 1 d . . . A 1
H43 H 1.1356 -0.0217 0.5391 0.049 Uiso 1 1 calc R U . A 1
C44 C 1.0130(4) 0.1418(3) 0.5764(3) 0.0371(10) Uani 1 1 d . . . A 1
H44 H 0.9462 0.1311 0.6287 0.045 Uiso 1 1 calc R U . A 1
C45 C 0.5825(4) 0.4849(3) 0.7644(2) 0.0338(9) Uani 1 1 d . . . A 1
H45A H 0.5083 0.5007 0.8248 0.041 Uiso 1 1 calc R U . A 1
H45B H 0.5639 0.4461 0.7152 0.041 Uiso 1 1 calc R U . A 1
C46 C 0.9087(5) 0.8689(4) 0.7708(3) 0.0720(15) Uani 1 1 d . U . B 1
H46A H 0.8841 0.8135 0.7413 0.086 Uiso 1 1 calc R U . B 1
H46B H 0.9223 0.8432 0.8316 0.086 Uiso 1 1 calc R U . B 1
Cl1 Cl 1.07372(14) 0.85943(9) 0.70294(8) 0.0624(4) Uani 1 1 d . . . B 1
Cl2A Cl 0.7638(4) 0.9839(4) 0.7957(3) 0.1039(15) Uani 0.5 1 d . U P B 1
Cl2B Cl 0.8290(4) 1.0198(4) 0.8112(3) 0.1039(15) Uani 0.5 1 d . U P C 2
N1B N 0.9496(4) 0.3047(3) 0.7530(2) 0.0398(9) Uani 0.5 1 d . . P D 2
C20B C 0.9025(4) 0.3483(2) 0.8422(2) 0.0349(8) Uani 0.5 1 d . . P D 2
H20B H 0.9490 0.3219 0.8894 0.042 Uiso 0.5 1 calc R U P D 2
C1B C 0.7307(4) 0.4463(3) 0.7692(2) 0.0317(9) Uani 0.5 1 d . . P D 2
C2B C 0.7747(4) 0.4384(3) 0.8549(2) 0.0295(9) Uani 0.5 1 d . . P D 2
C19B C 0.8525(4) 0.3626(3) 0.7038(2) 0.0310(9) Uani 0.5 1 d . . P D 2


_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 N5 1.701(4) . ?
Fe1 C45 1.974(4) . ?
Fe1 N3 2.011(3) . ?
Fe1 N4 2.022(3) . ?
Fe1 N2 2.031(3) . ?
Fe1 C1A 2.088(3) . ?
N1A C20A 1.342(4) . ?
N1A C2A 1.396(4) . ?
N2 C7 1.377(4) . ?
N2 C4 1.378(4) . ?
N3 C12 1.384(4) . ?
N3 C9 1.394(4) . ?
N4 C14 1.376(4) . ?
N4 C17 1.383(4) . ?
N5 O1 1.179(4) . ?
C1A C2A 1.457(5) . ?
C1A C19A 1.461(4) . ?
C1A C45 1.470(5) . ?
C2A C3 1.387(4) . ?
C3 C4 1.416(4) . ?
C3 C21 1.482(5) . ?
C4 C5 1.434(4) . ?
C5 C6 1.345(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.440(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(4) . ?
C8 C9 1.387(5) . ?
C8 C27 1.506(4) . ?
C9 C10 1.429(5) . ?
C10 C11 1.340(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.434(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(4) . ?
C13 C14 1.397(4) . ?
C13 C33 1.493(5) . ?
C14 C15 1.426(4) . ?
C15 C16 1.337(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.435(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.411(5) . ?
C18 C19A 1.378(5) . ?
C18 C39 1.498(4) . ?
C19A C20A 1.403(5) . ?
C20A H20A 0.9500 . ?
C21 C26 1.390(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.397(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C27 C32 1.391(5) . ?
C28 C29 1.398(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.377(5) . ?
C33 C34 1.387(5) . ?
C34 C35 1.390(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.380(5) . ?
C39 C40 1.391(5) . ?
C40 C41 1.384(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.362(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.400(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 Cl2A 1.663(6) . ?
C46 Cl1 1.722(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
N1B C20B 1.342(4) . ?
N1B C19B 1.403(5) . ?
C20B C2B 1.396(4) . ?
C20B H20B 0.9500 . ?
C1B C2B 1.457(5) . ?
C1B C19B 1.461(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
N5 Fe1 C45 135.18(15) . . ?
N5 Fe1 N3 109.78(13) . . ?
C45 Fe1 N3 115.03(14) . . ?
N5 Fe1 N4 95.53(13) . . ?
C45 Fe1 N4 86.04(13) . . ?
N3 Fe1 N4 89.32(11) . . ?
N5 Fe1 N2 92.81(13) . . ?
C45 Fe1 N2 86.60(13) . . ?
N3 Fe1 N2 89.77(11) . . ?
N4 Fe1 N2 171.41(12) . . ?
N5 Fe1 C1A 92.89(15) . . ?
C45 Fe1 C1A 42.30(14) . . ?
N3 Fe1 C1A 157.34(14) . . ?
N4 Fe1 C1A 88.62(12) . . ?
N2 Fe1 C1A 88.93(12) . . ?
C20A N1A C2A 109.3(3) . . ?
C7 N2 C4 106.2(3) . . ?
C7 N2 Fe1 126.1(2) . . ?
C4 N2 Fe1 127.6(2) . . ?
C12 N3 C9 104.6(3) . . ?
C12 N3 Fe1 126.4(2) . . ?
C9 N3 Fe1 126.2(2) . . ?
C14 N4 C17 105.3(3) . . ?
C14 N4 Fe1 127.0(2) . . ?
C17 N4 Fe1 127.7(2) . . ?
O1 N5 Fe1 148.7(3) . . ?
C2A C1A C19A 102.8(3) . . ?
C2A C1A C45 125.2(3) . . ?
C19A C1A C45 125.7(3) . . ?
C2A C1A Fe1 117.0(2) . . ?
C19A C1A Fe1 117.2(2) . . ?
C45 C1A Fe1 64.69(18) . . ?
C3 C2A N1A 122.7(3) . . ?
C3 C2A C1A 128.1(3) . . ?
N1A C2A C1A 109.1(3) . . ?
C2A C3 C4 120.7(3) . . ?
C2A C3 C21 119.4(3) . . ?
C4 C3 C21 119.8(3) . . ?
N2 C4 C3 126.2(3) . . ?
N2 C4 C5 109.7(3) . . ?
C3 C4 C5 124.1(3) . . ?
C6 C5 C4 107.3(3) . . ?
C6 C5 H5 126.3 . . ?
C4 C5 H5 126.3 . . ?
C5 C6 C7 107.4(3) . . ?
C5 C6 H6 126.3 . . ?
C7 C6 H6 126.3 . . ?
N2 C7 C8 126.2(3) . . ?
N2 C7 C6 109.3(3) . . ?
C8 C7 C6 124.5(3) . . ?
C9 C8 C7 124.5(3) . . ?
C9 C8 C27 117.3(3) . . ?
C7 C8 C27 118.2(3) . . ?
C8 C9 N3 124.9(3) . . ?
C8 C9 C10 124.7(3) . . ?
N3 C9 C10 110.4(3) . . ?
C11 C10 C9 107.2(3) . . ?
C11 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
C10 C11 C12 107.6(3) . . ?
C10 C11 H11 126.2 . . ?
C12 C11 H11 126.2 . . ?
N3 C12 C13 125.8(3) . . ?
N3 C12 C11 110.2(3) . . ?
C13 C12 C11 124.0(3) . . ?
C12 C13 C14 123.3(3) . . ?
C12 C13 C33 119.2(3) . . ?
C14 C13 C33 117.4(3) . . ?
N4 C14 C13 126.1(3) . . ?
N4 C14 C15 110.3(3) . . ?
C13 C14 C15 123.6(3) . . ?
C16 C15 C14 107.4(3) . . ?
C16 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
C15 C16 C17 107.4(3) . . ?
C15 C16 H16 126.3 . . ?
C17 C16 H16 126.3 . . ?
N4 C17 C18 125.8(3) . . ?
N4 C17 C16 109.5(3) . . ?
C18 C17 C16 124.6(3) . . ?
C19A C18 C17 121.5(3) . . ?
C19A C18 C39 120.5(3) . . ?
C17 C18 C39 117.9(3) . . ?
C18 C19A C20A 123.9(3) . . ?
C18 C19A C1A 127.5(3) . . ?
C20A C19A C1A 108.4(3) . . ?
N1A C20A C19A 109.8(3) . . ?
N1A C20A H20A 125.1 . . ?
C19A C20A H20A 125.1 . . ?
C26 C21 C22 118.5(3) . . ?
C26 C21 C3 122.0(3) . . ?
C22 C21 C3 119.5(3) . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C32 119.0(3) . . ?
C28 C27 C8 120.6(3) . . ?
C32 C27 C8 120.3(3) . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 120.5(4) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C38 C33 C34 118.5(3) . . ?
C38 C33 C13 121.2(3) . . ?
C34 C33 C13 120.3(3) . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.8(4) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C44 C39 C40 118.3(3) . . ?
C44 C39 C18 121.4(3) . . ?
C40 C39 C18 120.2(3) . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 120.1(4) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C1A C45 Fe1 73.0(2) . . ?
C1A C45 H45A 116.2 . . ?
Fe1 C45 H45A 116.2 . . ?
C1A C45 H45B 116.2 . . ?
Fe1 C45 H45B 116.2 . . ?
H45A C45 H45B 113.2 . . ?
Cl2A C46 Cl1 124.6(4) . . ?
Cl2A C46 H46A 106.2 . . ?
Cl1 C46 H46A 106.2 . . ?
Cl2A C46 H46B 106.2 . . ?
Cl1 C46 H46B 106.2 . . ?
H46A C46 H46B 106.4 . . ?
C20B N1B C19B 109.8(3) . . ?
N1B C20B C2B 109.3(3) . . ?
N1B C20B H20B 125.3 . . ?
C2B C20B H20B 125.3 . . ?
C2B C1B C19B 102.8(3) . . ?
C20B C2B C1B 109.1(3) . . ?
N1B C19B C1B 108.4(3) . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.539
_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_i11097p2
_database_code_depnum_ccdc_archive 'CCDC 1549001'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46.50 H34 Br Cl Fe N4'
_chemical_formula_weight         819.98

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   12.4481(4)
_cell_length_b                   12.8921(4)
_cell_length_c                   13.1225(5)
_cell_angle_alpha                89.986(2)
_cell_angle_beta                 80.134(2)
_cell_angle_gamma                67.664(2)
_cell_volume                     1914.25(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3871
_cell_measurement_theta_min      2.245
_cell_measurement_theta_max      24.446

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             838
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.547
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8052
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20288
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.579
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_full        25.185
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6714
_reflns_number_gt                4724
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.1122P)²+3.6935P] 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         6714
_refine_ls_number_parameters     507
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1943
_refine_ls_wR_factor_gt          0.1552
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.998
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34327(6) 0.95770(6) 0.34588(6) 0.0208(2) Uani 1 1 d . . . A 1
N2 N 0.4969(4) 0.9622(4) 0.2467(3) 0.0239(10) Uani 1 1 d . . . A 1
N3 N 0.4574(4) 0.8188(4) 0.4045(3) 0.0218(10) Uani 1 1 d . . . A 1
N4 N 0.2353(4) 0.9965(4) 0.4980(3) 0.0221(10) Uani 1 1 d . . . A 1
Br1 Br 0.22364(5) 0.92557(5) 0.23067(5) 0.0335(2) Uani 1 1 d . . . A 1
C1 C 0.2785(5) 1.1637(4) 0.3513(4) 0.0239(12) Uani 0.75 1 d . . P A 1
C2 C 0.2995(5) 1.1717(4) 0.2440(4) 0.0234(12) Uani 0.75 1 d . . P A 1
C3 C 0.4113(5) 1.1450(5) 0.1752(4) 0.0284(13) Uani 1 1 d . . . A 1
C4 C 0.5055(5) 1.0478(5) 0.1846(4) 0.0273(12) Uani 1 1 d . . . A 1
C5 C 0.6279(5) 1.0162(5) 0.1330(5) 0.0339(14) Uani 1 1 d . . . A 1
H5 H 0.6590 1.0600 0.0883 0.041 Uiso 1 1 calc R U . A 1
C6 C 0.6884(5) 0.9126(5) 0.1611(5) 0.0324(14) Uani 1 1 d . . . A 1
H6 H 0.7704 0.8694 0.1386 0.039 Uiso 1 1 calc R U . A 1
C7 C 0.6067(5) 0.8788(5) 0.2315(4) 0.0255(12) Uani 1 1 d . . . A 1
C8 C 0.6386(4) 0.7745(5) 0.2757(4) 0.0236(12) Uani 1 1 d . . . A 1
C9 C 0.5659(4) 0.7465(4) 0.3540(4) 0.0228(12) Uani 1 1 d . . . A 1
C10 C 0.5993(5) 0.6397(4) 0.4014(4) 0.0240(12) Uani 1 1 d . . . A 1
H10 H 0.6692 0.5747 0.3795 0.029 Uiso 1 1 calc R U . A 1
C11 C 0.5128(5) 0.6502(4) 0.4817(4) 0.0250(12) Uani 1 1 d . . . A 1
H11 H 0.5095 0.5936 0.5270 0.030 Uiso 1 1 calc R U . A 1
C12 C 0.4248(4) 0.7644(4) 0.4872(4) 0.0228(12) Uani 1 1 d . . . A 1
C13 C 0.3306(4) 0.8121(4) 0.5674(4) 0.0223(12) Uani 1 1 d . . . A 1
C14 C 0.2475(4) 0.9251(4) 0.5746(4) 0.0223(12) Uani 1 1 d . . . A 1
C15 C 0.1610(5) 0.9780(5) 0.6669(4) 0.0268(12) Uani 1 1 d . . . A 1
H15 H 0.1525 0.9450 0.7309 0.032 Uiso 1 1 calc R U . A 1
C16 C 0.0954(5) 1.0813(5) 0.6457(4) 0.0294(13) Uani 1 1 d . . . A 1
H16 H 0.0327 1.1363 0.6925 0.035 Uiso 1 1 calc R U . A 1
C17 C 0.1372(4) 1.0949(5) 0.5381(4) 0.0240(12) Uani 1 1 d . . . A 1
C18 C 0.0897(4) 1.1845(4) 0.4806(4) 0.0221(11) Uani 1 1 d . . . A 1
C19 C 0.1538(5) 1.1929(4) 0.3810(4) 0.0250(12) Uani 0.75 1 d . . P A 1
C21 C 0.4218(5) 1.2284(5) 0.1002(4) 0.0259(12) Uani 1 1 d . . . A 1
C22 C 0.3633(5) 1.3416(5) 0.1309(5) 0.0311(13) Uani 1 1 d . . . A 1
H22 H 0.3134 1.3640 0.1970 0.037 Uiso 1 1 calc R U . A 1
C23 C 0.3768(5) 1.4231(5) 0.0661(5) 0.0364(15) Uani 1 1 d . . . A 1
H23 H 0.3367 1.5005 0.0881 0.044 Uiso 1 1 calc R U . A 1
C24 C 0.4490(5) 1.3906(6) -0.0307(5) 0.0375(15) Uani 1 1 d . . . A 1
H24 H 0.4602 1.4458 -0.0744 0.045 Uiso 1 1 calc R U . A 1
C25 C 0.5045(5) 1.2785(5) -0.0633(5) 0.0358(15) Uani 1 1 d . . . A 1
H25 H 0.5527 1.2564 -0.1302 0.043 Uiso 1 1 calc R U . A 1
C26 C 0.4903(5) 1.1977(5) 0.0010(5) 0.0342(14) Uani 1 1 d . . . A 1
H26 H 0.5278 1.1204 -0.0227 0.041 Uiso 1 1 calc R U . A 1
C27 C 0.7600(4) 0.6893(4) 0.2377(4) 0.0229(12) Uani 1 1 d . . . A 1
C28 C 0.7880(5) 0.6282(5) 0.1434(4) 0.0276(13) Uani 1 1 d . . . A 1
H28 H 0.7300 0.6442 0.1008 0.033 Uiso 1 1 calc R U . A 1
C29 C 0.8979(5) 0.5449(5) 0.1097(5) 0.0308(13) Uani 1 1 d . . . A 1
H29 H 0.9146 0.5037 0.0450 0.037 Uiso 1 1 calc R U . A 1
C30 C 0.9838(5) 0.5213(5) 0.1701(4) 0.0320(13) Uani 1 1 d . . . A 1
H30 H 1.0595 0.4636 0.1473 0.038 Uiso 1 1 calc R U . A 1
C31 C 0.9590(5) 0.5818(5) 0.2635(5) 0.0343(14) Uani 1 1 d . . . A 1
H31 H 1.0185 0.5673 0.3044 0.041 Uiso 1 1 calc R U . A 1
C32 C 0.8474(5) 0.6640(5) 0.2979(4) 0.0311(13) Uani 1 1 d . . . A 1
H32 H 0.8303 0.7035 0.3636 0.037 Uiso 1 1 calc R U . A 1
C33 C 0.3170(5) 0.7421(5) 0.6559(4) 0.0247(12) Uani 1 1 d . . . A 1
C34 C 0.3761(6) 0.7322(7) 0.7350(5) 0.053(2) Uani 1 1 d . . . A 1
H34 H 0.4293 0.7691 0.7343 0.064 Uiso 1 1 calc R U . A 1
C35 C 0.3599(6) 0.6686(7) 0.8173(6) 0.059(2) Uani 1 1 d . . . A 1
H35 H 0.4019 0.6622 0.8725 0.071 Uiso 1 1 calc R U . A 1
C36 C 0.2843(5) 0.6157(6) 0.8188(6) 0.0454(18) Uani 1 1 d . . . A 1
H36 H 0.2754 0.5702 0.8739 0.054 Uiso 1 1 calc R U . A 1
C37 C 0.2209(7) 0.6275(6) 0.7414(5) 0.0462(17) Uani 1 1 d . . . A 1
H37 H 0.1651 0.5933 0.7439 0.055 Uiso 1 1 calc R U . A 1
C38 C 0.2388(7) 0.6893(6) 0.6599(5) 0.0458(17) Uani 1 1 d . . . A 1
H38 H 0.1963 0.6958 0.6050 0.055 Uiso 1 1 calc R U . A 1
C39 C -0.0282(4) 1.2729(5) 0.5189(4) 0.0243(12) Uani 1 1 d . . . A 1
C40 C -0.0531(5) 1.3844(5) 0.4955(4) 0.0262(12) Uani 1 1 d . . . A 1
H40 H 0.0057 1.4028 0.4523 0.031 Uiso 1 1 calc R U . A 1
C41 C -0.1613(5) 1.4681(5) 0.5338(4) 0.0300(13) Uani 1 1 d . . . A 1
H41 H -0.1760 1.5433 0.5167 0.036 Uiso 1 1 calc R U . A 1
C42 C -0.2493(5) 1.4442(5) 0.5971(5) 0.0336(14) Uani 1 1 d . . . A 1
H42 H -0.3227 1.5028 0.6253 0.040 Uiso 1 1 calc R U . A 1
C43 C -0.2284(5) 1.3327(5) 0.6189(4) 0.0303(13) Uani 1 1 d . . . A 1
H43 H -0.2883 1.3146 0.6607 0.036 Uiso 1 1 calc R U . A 1
C44 C -0.1194(5) 1.2484(5) 0.5789(4) 0.0281(13) Uani 1 1 d . . . A 1
H44 H -0.1063 1.1726 0.5925 0.034 Uiso 1 1 calc R U . A 1
C45 C 0.3613(5) 1.1588(5) 0.4236(4) 0.0274(13) Uani 1 1 d . . . A 1
H45A H 0.3926 1.0829 0.4477 0.041 Uiso 1 1 calc R U . A 1
H45B H 0.3187 1.2131 0.4833 0.041 Uiso 1 1 calc R U . A 1
H45C H 0.4267 1.1771 0.3871 0.041 Uiso 1 1 calc R U . A 1
C46 C 0.1739(6) 1.1997(7) 0.1049(6) 0.0305(18) Uani 0.75 1 d . . P A 1
H46A H 0.2127 1.2419 0.0615 0.046 Uiso 0.75 1 calc R U P A 1
H46B H 0.0890 1.2317 0.1042 0.046 Uiso 0.75 1 calc R U P A 1
H46C H 0.2074 1.1208 0.0779 0.046 Uiso 0.75 1 calc R U P A 1
N1 N 0.1927(4) 1.2063(4) 0.2106(3) 0.0240(10) Uani 0.75 1 d . . P A 1
C20 C 0.1062(5) 1.2186(4) 0.2923(4) 0.0290(13) Uani 0.75 1 d . . P A 1
H20 H 0.0247 1.2415 0.2894 0.035 Uiso 0.75 1 calc R U P A 1
C46A C 0.000(2) 1.214(2) 0.268(2) 0.042(7) Uani 0.25 1 d D . P B 4
H46D H -0.0575 1.2235 0.3325 0.062 Uiso 0.25 1 calc DR U P B 4
H46E H -0.0339 1.2737 0.2232 0.062 Uiso 0.25 1 calc DR U P B 4
H46F H 0.0180 1.1406 0.2325 0.062 Uiso 0.25 1 calc DR U P B 4
C20A C 0.1927(4) 1.2063(4) 0.2106(3) 0.0240(10) Uani 0.25 1 d . . P B 4
H20A H 0.1821 1.2194 0.1410 0.029 Uiso 0.25 1 calc R U P B 4
N1A N 0.1062(5) 1.2186(4) 0.2923(4) 0.0290(13) Uani 0.25 1 d . . P B 4
C1A C 0.2785(5) 1.1637(4) 0.3513(4) 0.0239(12) Uani 0.25 1 d . . P B 4
C2A C 0.2995(5) 1.1717(4) 0.2440(4) 0.0234(12) Uani 0.25 1 d . . P B 4
C19A C 0.1538(5) 1.1929(4) 0.3810(4) 0.0250(12) Uani 0.25 1 d . . P B 4
C47 C 0.8805(17) 0.1593(14) 0.9714(10) 0.0697(15) Uani 0.3 1 d D . P C 5
H47A H 0.7931 0.1893 0.9885 0.084 Uiso 0.3 1 calc R U P C 5
H47B H 0.9076 0.0941 0.9201 0.084 Uiso 0.3 1 calc R U P C 5
Cl2 Cl 0.9281(4) 0.2643(3) 0.9188(3) 0.0697(15) Uani 0.3 1 d D . P C 5
Cl1 Cl 0.9399(7) 0.1166(5) 1.0848(4) 0.0697(15) Uani 0.3 1 d D . P C 5
Cl1A Cl 1.0152(10) 0.0330(4) 0.9690(8) 0.082(3) Uani 0.2 1 d D . P D 6
C47A C 0.8970(18) 0.1655(9) 1.000(2) 0.082(3) Uani 0.2 1 d D . P D 6
H47C H 0.8874 0.1899 1.0733 0.099 Uiso 0.2 1 calc R U P D 6
H47D H 0.8225 0.1600 0.9887 0.099 Uiso 0.2 1 calc R U P D 6
Cl2A Cl 0.9281(4) 0.2643(3) 0.9188(3) 0.082(3) Uani 0.2 1 d D . P D 6


_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 N3 2.063(4) . ?
Fe1 N2 2.141(4) . ?
Fe1 N4 2.147(4) . ?
Fe1 Br1 2.4323(9) . ?
Fe1 C1 2.462(5) . ?
N2 C7 1.361(7) . ?
N2 C4 1.397(7) . ?
N3 C9 1.368(7) . ?
N3 C12 1.379(6) . ?
N4 C14 1.352(6) . ?
N4 C17 1.407(7) . ?
C1 C2 1.399(7) . ?
C1 C19 1.432(7) . ?
C1 C45 1.501(7) . ?
C2 N1 1.381(7) . ?
C2 C3 1.440(8) . ?
C3 C4 1.375(8) . ?
C3 C21 1.485(7) . ?
C4 C5 1.456(8) . ?
C5 C6 1.348(8) . ?
C6 C7 1.448(7) . ?
C7 C8 1.405(7) . ?
C8 C9 1.392(7) . ?
C8 C27 1.489(7) . ?
C9 C10 1.452(7) . ?
C10 C11 1.337(7) . ?
C11 C12 1.456(7) . ?
C12 C13 1.375(7) . ?
C13 C14 1.422(7) . ?
C13 C33 1.497(7) . ?
C14 C15 1.444(8) . ?
C15 C16 1.331(8) . ?
C16 C17 1.454(7) . ?
C17 C18 1.374(7) . ?
C18 C19 1.437(7) . ?
C18 C39 1.477(7) . ?
C19 C20 1.380(7) . ?
C21 C22 1.384(8) . ?
C21 C26 1.393(8) . ?
C22 C23 1.392(8) . ?
C23 C24 1.384(9) . ?
C24 C25 1.375(9) . ?
C25 C26 1.385(8) . ?
C27 C28 1.384(8) . ?
C27 C32 1.393(7) . ?
C28 C29 1.377(8) . ?
C29 C30 1.380(8) . ?
C30 C31 1.376(8) . ?
C31 C32 1.387(8) . ?
C33 C34 1.351(8) . ?
C33 C38 1.379(8) . ?
C34 C35 1.390(9) . ?
C35 C36 1.353(9) . ?
C36 C37 1.364(10) . ?
C37 C38 1.370(8) . ?
C39 C40 1.396(7) . ?
C39 C44 1.406(7) . ?
C40 C41 1.376(8) . ?
C41 C42 1.390(8) . ?
C42 C43 1.400(8) . ?
C43 C44 1.390(8) . ?
C46 N1 1.452(8) . ?
N1 C20 1.346(7) . ?
C46A N1A 1.44(2) . ?
C20A N1A 1.346(7) . ?
C20A C2A 1.381(7) . ?
N1A C19A 1.380(7) . ?
C1A C2A 1.399(7) . ?
C1A C19A 1.432(7) . ?
C47 Cl1 1.7692(10) . ?
C47 Cl2 1.7695(10) . ?
Cl1A Cl1A 1.293(14) 2_757 ?
Cl1A C47A 1.7698(10) . ?
C47A Cl2A 1.7698(10) . ?

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
N3 Fe1 N2 86.40(16) . . ?
N3 Fe1 N4 87.11(16) . . ?
N2 Fe1 N4 146.86(17) . . ?
N3 Fe1 Br1 117.43(12) . . ?
N2 Fe1 Br1 105.62(12) . . ?
N4 Fe1 Br1 106.21(11) . . ?
N3 Fe1 C1 141.09(17) . . ?
N2 Fe1 C1 83.08(17) . . ?
N4 Fe1 C1 81.80(17) . . ?
Br1 Fe1 C1 101.49(13) . . ?
C7 N2 C4 106.6(4) . . ?
C7 N2 Fe1 125.4(3) . . ?
C4 N2 Fe1 128.0(3) . . ?
C9 N3 C12 106.4(4) . . ?
C9 N3 Fe1 126.4(3) . . ?
C12 N3 Fe1 124.8(3) . . ?
C14 N4 C17 105.9(4) . . ?
C14 N4 Fe1 124.9(4) . . ?
C17 N4 Fe1 129.2(3) . . ?
C2 C1 C19 105.9(5) . . ?
C2 C1 C45 126.4(5) . . ?
C19 C1 C45 125.6(5) . . ?
C2 C1 Fe1 96.5(3) . . ?
C19 C1 Fe1 98.5(3) . . ?
C45 C1 Fe1 90.1(3) . . ?
N1 C2 C1 108.4(4) . . ?
N1 C2 C3 123.5(5) . . ?
C1 C2 C3 128.1(5) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 C21 122.4(5) . . ?
C2 C3 C21 117.8(5) . . ?
C3 C4 N2 124.1(5) . . ?
C3 C4 C5 126.9(5) . . ?
N2 C4 C5 109.0(5) . . ?
C6 C5 C4 106.7(5) . . ?
C5 C6 C7 108.0(5) . . ?
N2 C7 C8 126.4(5) . . ?
N2 C7 C6 109.7(5) . . ?
C8 C7 C6 123.8(5) . . ?
C9 C8 C7 124.5(5) . . ?
C9 C8 C27 117.9(5) . . ?
C7 C8 C27 117.5(4) . . ?
N3 C9 C8 125.0(5) . . ?
N3 C9 C10 109.9(4) . . ?
C8 C9 C10 124.8(5) . . ?
C11 C10 C9 106.9(5) . . ?
C10 C11 C12 107.5(5) . . ?
C13 C12 N3 126.0(5) . . ?
C13 C12 C11 124.8(5) . . ?
N3 C12 C11 109.0(4) . . ?
C12 C13 C14 124.6(5) . . ?
C12 C13 C33 118.0(5) . . ?
C14 C13 C33 117.3(5) . . ?
N4 C14 C13 126.1(5) . . ?
N4 C14 C15 110.6(4) . . ?
C13 C14 C15 123.2(4) . . ?
C16 C15 C14 107.5(5) . . ?
C15 C16 C17 107.5(5) . . ?
C18 C17 N4 123.8(5) . . ?
C18 C17 C16 127.8(5) . . ?
N4 C17 C16 108.4(4) . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 C39 121.0(5) . . ?
C19 C18 C39 118.8(5) . . ?
C20 C19 C1 107.1(5) . . ?
C20 C19 C18 124.9(5) . . ?
C1 C19 C18 127.7(5) . . ?
C22 C21 C26 118.5(5) . . ?
C22 C21 C3 118.6(5) . . ?
C26 C21 C3 122.9(5) . . ?
C21 C22 C23 120.9(6) . . ?
C24 C23 C22 119.7(6) . . ?
C25 C24 C23 119.9(5) . . ?
C24 C25 C26 120.2(6) . . ?
C25 C26 C21 120.7(6) . . ?
C28 C27 C32 117.6(5) . . ?
C28 C27 C8 121.0(5) . . ?
C32 C27 C8 121.3(5) . . ?
C29 C28 C27 121.7(5) . . ?
C28 C29 C30 120.0(6) . . ?
C31 C30 C29 119.6(5) . . ?
C30 C31 C32 120.1(5) . . ?
C31 C32 C27 120.9(6) . . ?
C34 C33 C38 118.4(5) . . ?
C34 C33 C13 121.9(5) . . ?
C38 C33 C13 119.7(5) . . ?
C33 C34 C35 120.6(6) . . ?
C36 C35 C34 120.0(6) . . ?
C35 C36 C37 120.3(6) . . ?
C36 C37 C38 119.1(6) . . ?
C37 C38 C33 121.5(6) . . ?
C40 C39 C44 117.6(5) . . ?
C40 C39 C18 120.7(5) . . ?
C44 C39 C18 121.7(5) . . ?
C41 C40 C39 121.2(5) . . ?
C40 C41 C42 120.9(5) . . ?
C41 C42 C43 119.1(5) . . ?
C44 C43 C42 119.6(5) . . ?
C43 C44 C39 121.5(5) . . ?
C20 N1 C2 109.0(4) . . ?
C20 N1 C46 121.3(5) . . ?
C2 N1 C46 127.4(5) . . ?
N1 C20 C19 109.6(5) . . ?
N1A C20A C2A 109.0(4) . . ?
C20A N1A C19A 109.6(5) . . ?
C20A N1A C46A 115.7(12) . . ?
C19A N1A C46A 130.1(11) . . ?
C2A C1A C19A 105.9(5) . . ?
C20A C2A C1A 108.4(4) . . ?
N1A C19A C1A 107.1(5) . . ?
Cl1 C47 Cl2 108.94(9) . . ?
Cl1A Cl1A C47A 104.4(9) 2_757 . ?
Cl1A C47A Cl2A 108.87(9) . . ?

_refine_diff_density_max         2.583
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.176

