# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_wp123lt
_database_code_depnum_ccdc_archive 'CCDC 1526771'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Fe(qsal-Cl)(qsal-Br)]NCS MeOH'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br Cl Fe N4 O2, C N S, C H4 O'
_chemical_formula_sum            'C34 H24 Br Cl Fe N5 O3 S'
_chemical_formula_weight         753.85

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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 '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'

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

_cell_length_a                   10.0889(13)
_cell_length_b                   12.1516(15)
_cell_length_c                   13.1028(18)
_cell_angle_alpha                105.885(3)
_cell_angle_beta                 98.459(4)
_cell_angle_gamma                98.029(4)
_cell_volume                     1500.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3948
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.44

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             762
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_T_max  0.7496
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9769
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.57
_reflns_number_total             6642
_reflns_number_gt                5455
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0876P)²+26.0924P] 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         6642
_refine_ls_number_parameters     436
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2518
_refine_ls_wR_factor_gt          0.2435
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.084
_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 0.47522(9) 0.20922(8) 0.36258(7) 0.0112(2) Uani 1 1 d . . .
S1 S -0.1763(2) 0.2138(2) 0.85976(18) 0.0319(5) Uani 1 1 d . . .
O1 O 0.3728(5) 0.2555(4) 0.4702(4) 0.0145(9) Uani 1 1 d . . .
O2 O 0.6360(5) 0.2289(4) 0.4637(4) 0.0158(10) Uani 1 1 d . . .
N4 N 0.3127(6) 0.1938(5) 0.2516(5) 0.0141(11) Uani 1 1 d . . .
N1 N 0.4429(6) 0.0436(5) 0.3549(5) 0.0158(11) Uani 1 1 d . . .
N2 N 0.5690(6) 0.1509(6) 0.2411(5) 0.0188(12) Uani 1 1 d . . .
C23 C 0.6041(7) 0.4526(6) 0.4226(5) 0.0139(13) Uani 1 1 d . . .
H23 H 0.6038 0.5295 0.4189 0.017 Uiso 1 1 calc R . .
C5 C 0.2221(7) -0.0013(6) 0.5439(6) 0.0168(13) Uani 1 1 d . B .
H5 H 0.2212 -0.0824 0.5292 0.020 Uiso 1 1 calc R . .
C17 C 0.7225(7) 0.3262(6) 0.5140(6) 0.0179(14) Uani 1 1 d . A .
C7 C 0.3716(7) 0.0011(6) 0.4152(6) 0.0161(13) Uani 1 1 d . . .
H7 H 0.3656 -0.0796 0.4074 0.019 Uiso 1 1 calc R . .
C1 C 0.3032(7) 0.1853(6) 0.5141(5) 0.0133(12) Uani 1 1 d . B .
C32 C 0.3028(7) 0.2963(6) 0.2281(5) 0.0152(13) Uani 1 1 d . . .
C3 C 0.1491(7) 0.1708(7) 0.6386(6) 0.0196(14) Uani 1 1 d . B .
H3 H 0.0968 0.2066 0.6883 0.024 Uiso 1 1 calc R . .
C30 C 0.1065(7) 0.1069(7) 0.1283(6) 0.0182(14) Uani 1 1 d . . .
H30 H 0.0381 0.0389 0.0950 0.022 Uiso 1 1 calc R . .
C21 C 0.8139(7) 0.5353(6) 0.5529(6) 0.0169(14) Uani 1 1 d . A .
H21 H 0.8054 0.6086 0.5425 0.020 Uiso 1 1 calc R . .
C22 C 0.7122(7) 0.4356(6) 0.4975(5) 0.0126(12) Uani 1 1 d . . .
C6 C 0.3018(7) 0.0642(6) 0.4917(6) 0.0146(13) Uani 1 1 d . . .
C20 C 0.9251(6) 0.5257(5) 0.6218(6) 0.0172(14) Uani 1 1 d D . .
C19 C 0.9368(8) 0.4199(7) 0.6411(6) 0.0229(15) Uani 1 1 d . A .
H19 H 1.0133 0.4146 0.6901 0.027 Uiso 1 1 calc R . .
C4 C 0.1473(7) 0.0512(6) 0.6145(6) 0.0200(14) Uani 1 1 d D . .
C31 C 0.2145(7) 0.1012(6) 0.2033(6) 0.0167(13) Uani 1 1 d . . .
H31 H 0.2187 0.0306 0.2206 0.020 Uiso 1 1 calc R . .
C2 C 0.2266(7) 0.2370(6) 0.5907(6) 0.0173(14) Uani 1 1 d . . .
H2 H 0.2287 0.3186 0.6091 0.021 Uiso 1 1 calc R B .
C28 C 0.1945(8) 0.3047(7) 0.1504(6) 0.0203(15) Uani 1 1 d . . .
C16 C 0.5677(7) 0.0345(6) 0.2160(6) 0.0179(14) Uani 1 1 d . . .
C18 C 0.8369(8) 0.3232(6) 0.5888(6) 0.0220(15) Uani 1 1 d . . .
H18 H 0.8452 0.2519 0.6034 0.026 Uiso 1 1 calc R A .
C29 C 0.0928(8) 0.2044(7) 0.0995(6) 0.0224(15) Uani 1 1 d . . .
H29 H 0.0173 0.2051 0.0471 0.027 Uiso 1 1 calc R . .
C8 C 0.5017(7) -0.0268(6) 0.2777(6) 0.0201(15) Uani 1 1 d . . .
C9 C 0.4989(8) -0.1451(7) 0.2568(6) 0.0226(15) Uani 1 1 d . . .
H9 H 0.4534 -0.1874 0.2968 0.027 Uiso 1 1 calc R . .
C26 C 0.2932(8) 0.5079(7) 0.1878(7) 0.0259(17) Uani 1 1 d . . .
H26 H 0.2897 0.5806 0.1746 0.031 Uiso 1 1 calc R . .
C25 C 0.4025(8) 0.5004(7) 0.2645(6) 0.0234(16) Uani 1 1 d . . .
H25 H 0.4715 0.5669 0.3017 0.028 Uiso 1 1 calc R . .
C15 C 0.6288(7) 0.2124(8) 0.1853(6) 0.0250(16) Uani 1 1 d . . .
H15 H 0.6293 0.2937 0.2034 0.030 Uiso 1 1 calc R . .
C14 C 0.6915(8) 0.1604(9) 0.0999(7) 0.032(2) Uani 1 1 d . . .
H14 H 0.7337 0.2059 0.0609 0.039 Uiso 1 1 calc R . .
C24 C 0.4085(8) 0.3941(6) 0.2854(6) 0.0188(15) Uani 1 1 d . . .
C27 C 0.1918(8) 0.4143(7) 0.1316(6) 0.0231(16) Uani 1 1 d . . .
H27 H 0.1198 0.4226 0.0804 0.028 Uiso 1 1 calc R . .
C10 C 0.5650(9) -0.2023(8) 0.1749(7) 0.034(2) Uani 1 1 d . . .
H10 H 0.5669 -0.2828 0.1628 0.041 Uiso 1 1 calc R . .
C12 C 0.6306(8) -0.0238(8) 0.1321(7) 0.0276(18) Uani 1 1 d . . .
C13 C 0.6907(8) 0.0448(9) 0.0744(7) 0.035(2) Uani 1 1 d . . .
H13 H 0.7317 0.0091 0.0162 0.042 Uiso 1 1 calc R . .
C11 C 0.6253(9) -0.1454(9) 0.1136(8) 0.036(2) Uani 1 1 d . . .
H11 H 0.6649 -0.1873 0.0572 0.043 Uiso 1 1 calc R . .
Br2 Br 1.0610(6) 0.6583(4) 0.6932(5) 0.0259(12) Uani 0.50 1 d PD A 2
Cl2 Cl 1.0526(15) 0.6461(11) 0.6837(13) 0.027(3) Uani 0.50 1 d PDU A 1
Cl1 Cl 0.0531(10) -0.0471(8) 0.6655(7) 0.022(2) Uani 0.50 1 d PDU B 1
N3 N 0.5062(6) 0.3700(5) 0.3593(5) 0.0153(11) Uani 1 1 d . . .
C34 C -0.0271(10) 0.2889(9) 0.8617(7) 0.036(2) Uani 1 1 d . . .
N5 N 0.0790(10) 0.3457(11) 0.8629(7) 0.062(3) Uani 1 1 d . . .
Br1 Br 0.0451(4) -0.0327(3) 0.6854(3) 0.0211(6) Uani 0.50 1 d PDU B 2
O3 O 0.3146(10) 0.4766(11) 0.8284(8) 0.078(3) Uani 1 1 d . . .
H3A H 0.2457 0.4233 0.8303 0.13(8) Uiso 1 1 calc R . .
C33 C 0.357(2) 0.5496(12) 0.9221(12) 0.090(6) Uani 1 1 d . . .
H33A H 0.4296 0.5997 0.9213 0.135 Uiso 1 1 calc R . .
H33B H 0.3790 0.5119 0.9697 0.135 Uiso 1 1 calc R . .
H33C H 0.2909 0.5881 0.9409 0.135 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.878(5) . ?
Fe1 O1 1.879(5) . ?
Fe1 N3 1.949(6) . ?
Fe1 N1 1.965(6) . ?
Fe1 N4 1.975(6) . ?
Fe1 N2 1.986(6) . ?
S1 C34 1.641(10) . ?
O1 C1 1.331(8) . ?
O2 C17 1.308(8) . ?
N4 C31 1.327(9) . ?
N4 C32 1.375(9) . ?
N1 C7 1.302(9) . ?
N1 C8 1.397(10) . ?
N2 C15 1.326(10) . ?
N2 C16 1.359(10) . ?
C23 N3 1.303(9) . ?
C23 C22 1.433(9) . ?
C23 H23 0.9500 . ?
C5 C4 1.360(10) . ?
C5 C6 1.425(9) . ?
C5 H5 0.9500 . ?
C17 C18 1.411(10) . ?
C17 C22 1.420(9) . ?
C7 C6 1.424(9) . ?
C7 H7 0.9500 . ?
C1 C2 1.421(9) . ?
C1 C6 1.416(9) . ?
C32 C28 1.416(10) . ?
C32 C24 1.426(10) . ?
C3 C2 1.378(10) . ?
C3 C4 1.397(10) . ?
C3 H3 0.9500 . ?
C30 C29 1.357(11) . ?
C30 C31 1.379(9) . ?
C30 H30 0.9500 . ?
C21 C20 1.372(10) . ?
C21 C22 1.415(9) . ?
C21 H21 0.9500 . ?
C20 C19 1.394(10) . ?
C20 Cl2 1.724(9) . ?
C20 Br2 1.880(7) . ?
C19 C18 1.375(11) . ?
C19 H19 0.9500 . ?
C4 Cl1 1.756(8) . ?
C4 Br1 1.863(6) . ?
C31 H31 0.9500 . ?
C2 H2 0.9500 . ?
C28 C29 1.410(11) . ?
C28 C27 1.422(10) . ?
C16 C8 1.415(11) . ?
C16 C12 1.421(10) . ?
C18 H18 0.9500 . ?
C29 H29 0.9500 . ?
C8 C9 1.384(10) . ?
C9 C10 1.419(11) . ?
C9 H9 0.9500 . ?
C26 C27 1.370(12) . ?
C26 C25 1.410(11) . ?
C26 H26 0.9500 . ?
C25 C24 1.399(10) . ?
C25 H25 0.9500 . ?
C15 C14 1.408(11) . ?
C15 H15 0.9500 . ?
C14 C13 1.351(14) . ?
C14 H14 0.9500 . ?
C24 N3 1.396(10) . ?
C27 H27 0.9500 . ?
C10 C11 1.350(15) . ?
C10 H10 0.9500 . ?
C12 C13 1.404(14) . ?
C12 C11 1.423(13) . ?
C13 H13 0.9500 . ?
C11 H11 0.9500 . ?
C34 N5 1.185(14) . ?
O3 C33 1.273(17) . ?
O3 H3A 0.8900 . ?
C33 H33A 0.8900 . ?
C33 H33B 0.8900 . ?
C33 H33C 0.8900 . ?

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 93.2(2) . . ?
O2 Fe1 N3 94.6(2) . . ?
O1 Fe1 N3 87.6(2) . . ?
O2 Fe1 N1 87.7(2) . . ?
O1 Fe1 N1 95.5(2) . . ?
N3 Fe1 N1 176.0(2) . . ?
O2 Fe1 N4 176.5(2) . . ?
O1 Fe1 N4 89.1(2) . . ?
N3 Fe1 N4 83.0(2) . . ?
N1 Fe1 N4 94.6(2) . . ?
O2 Fe1 N2 90.9(2) . . ?
O1 Fe1 N2 175.0(2) . . ?
N3 Fe1 N2 94.8(3) . . ?
N1 Fe1 N2 81.9(3) . . ?
N4 Fe1 N2 86.9(2) . . ?
C1 O1 Fe1 125.8(4) . . ?
C17 O2 Fe1 126.9(4) . . ?
C31 N4 C32 119.0(6) . . ?
C31 N4 Fe1 128.4(5) . . ?
C32 N4 Fe1 112.6(5) . . ?
C7 N1 C8 121.9(6) . . ?
C7 N1 Fe1 123.7(5) . . ?
C8 N1 Fe1 114.5(5) . . ?
C15 N2 C16 119.6(6) . . ?
C15 N2 Fe1 127.2(6) . . ?
C16 N2 Fe1 113.1(5) . . ?
N3 C23 C22 124.7(6) . . ?
N3 C23 H23 117.7 . . ?
C22 C23 H23 117.7 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
O2 C17 C18 118.4(6) . . ?
O2 C17 C22 124.8(6) . . ?
C18 C17 C22 116.8(6) . . ?
N1 C7 C6 126.1(6) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
O1 C1 C2 116.9(6) . . ?
O1 C1 C6 125.1(6) . . ?
C2 C1 C6 117.9(6) . . ?
N4 C32 C28 122.1(7) . . ?
N4 C32 C24 116.6(6) . . ?
C28 C32 C24 121.4(7) . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C29 C30 C31 123.4(7) . . ?
C29 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C20 C21 C22 119.6(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 120.7(6) . . ?
C17 C22 C23 123.6(6) . . ?
C21 C22 C23 115.7(6) . . ?
C5 C6 C1 119.5(6) . . ?
C5 C6 C7 116.8(6) . . ?
C1 C6 C7 123.7(6) . . ?
C21 C20 C19 121.0(6) . . ?
C21 C20 Cl2 119.2(8) . . ?
C19 C20 Cl2 119.8(8) . . ?
C21 C20 Br2 119.2(6) . . ?
C19 C20 Br2 119.8(6) . . ?
Cl2 C20 Br2 1.9(8) . . ?
C18 C19 C20 119.5(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 Cl1 112.7(6) . . ?
C3 C4 Cl1 126.7(6) . . ?
C5 C4 Br1 121.2(6) . . ?
C3 C4 Br1 118.2(5) . . ?
Cl1 C4 Br1 8.9(4) . . ?
N4 C31 C30 120.4(7) . . ?
N4 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C32 C28 C29 117.5(7) . . ?
C32 C28 C27 118.3(7) . . ?
C29 C28 C27 124.1(7) . . ?
N2 C16 C8 117.2(6) . . ?
N2 C16 C12 121.9(7) . . ?
C8 C16 C12 120.9(7) . . ?
C19 C18 C17 122.4(7) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C30 C29 C28 117.6(7) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C9 C8 C16 119.8(7) . . ?
C9 C8 N1 127.0(7) . . ?
C16 C8 N1 113.2(6) . . ?
C8 C9 C10 119.1(8) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C27 C26 C25 122.4(7) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C24 C25 C26 119.4(8) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N2 C15 C14 121.8(8) . . ?
N2 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C13 C14 C15 119.0(8) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C25 C24 N3 127.9(7) . . ?
C25 C24 C32 118.6(7) . . ?
N3 C24 C32 113.5(6) . . ?
C26 C27 C28 119.8(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C11 C10 C9 121.7(8) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C13 C12 C16 116.3(8) . . ?
C13 C12 C11 126.3(8) . . ?
C16 C12 C11 117.4(8) . . ?
C14 C13 C12 121.4(8) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C10 C11 C12 121.1(8) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C23 N3 C24 120.6(6) . . ?
C23 N3 Fe1 125.0(5) . . ?
C24 N3 Fe1 114.3(5) . . ?
N5 C34 S1 178.2(11) . . ?
C33 O3 H3A 109.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         4.942
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.198
_exptl_crystal_recrystallization_method 'Layered diffusion'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_wp127
_database_code_depnum_ccdc_archive 'CCDC 1526774'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H20 Br Cl Fe N4 O2, C24 H20 B, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H44 B Br Cl5 Fe N4 O2'
_chemical_formula_weight         1152.79

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'
B B 0.0013 0.0007 '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'
Br Br -0.2901 2.4595 '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

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

_cell_length_a                   13.6206(5)
_cell_length_b                   13.6929(5)
_cell_length_c                   16.2779(6)
_cell_angle_alpha                112.954(2)
_cell_angle_beta                 96.785(2)
_cell_angle_gamma                110.518(2)
_cell_volume                     2501.27(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3521
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      23.23

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1174
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_T_max  0.8372
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21299
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.55
_reflns_number_total             11362
_reflns_number_gt                6771
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0515P)²+0.6806P] 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         11362
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.54335(4) 0.83197(4) 0.12029(4) 0.02041(13) Uani 1 1 d . . .
N3 N 0.5336(2) 0.6868(2) 0.13291(19) 0.0173(6) Uani 1 1 d . . .
O2 O 0.6205(2) 0.8006(2) 0.03172(17) 0.0293(6) Uani 1 1 d . . .
N4 N 0.4736(2) 0.8490(2) 0.22887(19) 0.0189(6) Uani 1 1 d . . .
O1 O 0.4016(2) 0.7502(2) 0.03417(18) 0.0347(7) Uani 1 1 d . . .
N1 N 0.5506(2) 0.9878(2) 0.12973(19) 0.0219(7) Uani 1 1 d . . .
C32 C 0.4361(3) 0.7488(3) 0.2390(2) 0.0183(7) Uani 1 1 d . . .
C27 C 0.3346(3) 0.6286(3) 0.3043(2) 0.0228(8) Uani 1 1 d . . .
H27 H 0.2915 0.6180 0.3446 0.027 Uiso 1 1 calc R . .
N2 N 0.6948(2) 0.9472(2) 0.2179(2) 0.0233(7) Uani 1 1 d . . .
C16 C 0.7272(3) 1.0607(3) 0.2334(2) 0.0235(8) Uani 1 1 d . . .
C22 C 0.6625(3) 0.6514(3) 0.0486(2) 0.0230(8) Uani 1 1 d . . .
C26 C 0.3597(3) 0.5405(3) 0.2515(3) 0.0240(8) Uani 1 1 d . . .
H26 H 0.3321 0.4680 0.2540 0.029 Uiso 1 1 calc R . .
C13 C 0.9036(3) 1.1175(4) 0.3329(3) 0.0348(10) Uani 1 1 d . . .
H13 H 0.9754 1.1747 0.3721 0.042 Uiso 1 1 calc R . .
C25 C 0.4256(3) 0.5557(3) 0.1936(2) 0.0222(8) Uani 1 1 d . . .
H25 H 0.4436 0.4941 0.1584 0.027 Uiso 1 1 calc R . .
C17 C 0.6785(3) 0.7393(3) 0.0185(2) 0.0261(9) Uani 1 1 d . . .
C29 C 0.3529(3) 0.8322(3) 0.3526(3) 0.0285(9) Uani 1 1 d . . .
H29 H 0.3107 0.8270 0.3944 0.034 Uiso 1 1 calc R . .
C24 C 0.4645(3) 0.6584(3) 0.1872(2) 0.0180(7) Uani 1 1 d . . .
C9 C 0.6802(3) 1.1999(3) 0.2033(2) 0.0274(9) Uani 1 1 d . . .
H9 H 0.6296 1.2178 0.1735 0.033 Uiso 1 1 calc R . .
C28 C 0.3728(3) 0.7354(3) 0.2991(2) 0.0222(8) Uani 1 1 d . . .
C23 C 0.5881(3) 0.6276(3) 0.1006(2) 0.0224(8) Uani 1 1 d . . .
H23 H 0.5778 0.5626 0.1124 0.027 Uiso 1 1 calc R . .
C6 C 0.3623(3) 0.9090(3) 0.0364(2) 0.0250(8) Uani 1 1 d . . .
C8 C 0.6523(3) 1.0871(3) 0.1883(2) 0.0230(8) Uani 1 1 d . . .
C31 C 0.4531(3) 0.9369(3) 0.2805(2) 0.0248(8) Uani 1 1 d . . .
H31 H 0.4801 1.0067 0.2740 0.030 Uiso 1 1 calc R . .
C10 C 0.7836(3) 1.2892(3) 0.2627(3) 0.0326(9) Uani 1 1 d . . .
H10 H 0.8025 1.3676 0.2731 0.039 Uiso 1 1 calc R . .
C5 C 0.2837(3) 0.9425(4) 0.0063(3) 0.0300(9) Uani 1 1 d . A .
H5 H 0.3043 1.0225 0.0208 0.036 Uiso 1 1 calc R . .
C4 C 0.1789(3) 0.8612(4) -0.0430(3) 0.0351(10) Uani 1 1 d . . .
C18 C 0.7583(3) 0.7594(4) -0.0271(3) 0.0326(10) Uani 1 1 d . . .
H18 H 0.7714 0.8189 -0.0462 0.039 Uiso 1 1 calc R . .
C11 C 0.8578(3) 1.2651(3) 0.3058(3) 0.0345(10) Uani 1 1 d . . .
H11 H 0.9277 1.3266 0.3455 0.041 Uiso 1 1 calc R . .
C30 C 0.3938(3) 0.9327(3) 0.3445(3) 0.0287(9) Uani 1 1 d . . .
H30 H 0.3824 0.9988 0.3816 0.034 Uiso 1 1 calc R . .
C58 C 0.6059(4) 1.2903(4) 0.4257(3) 0.0427(11) Uani 1 1 d . . .
H58A H 0.6554 1.3756 0.4587 0.051 Uiso 1 1 calc R . .
H58B H 0.5808 1.2672 0.3584 0.051 Uiso 1 1 calc R . .
C2 C 0.2240(3) 0.7081(4) -0.0397(3) 0.0360(10) Uani 1 1 d . . .
H2 H 0.2023 0.6273 -0.0566 0.043 Uiso 1 1 calc R A .
C19 C 0.8181(3) 0.6954(4) -0.0448(3) 0.0391(11) Uani 1 1 d . B .
H19 H 0.8722 0.7110 -0.0757 0.047 Uiso 1 1 calc R . .
C3 C 0.1481(3) 0.7428(4) -0.0669(3) 0.0411(11) Uani 1 1 d . A .
H3 H 0.0746 0.6862 -0.1018 0.049 Uiso 1 1 calc R . .
C12 C 0.8310(3) 1.1504(3) 0.2918(3) 0.0291(9) Uani 1 1 d . . .
C1 C 0.3325(3) 0.7892(3) 0.0121(2) 0.0280(9) Uani 1 1 d . A .
C21 C 0.7236(3) 0.5856(3) 0.0273(3) 0.0311(9) Uani 1 1 d . B .
H21 H 0.7114 0.5247 0.0447 0.037 Uiso 1 1 calc R . .
C7 C 0.4688(3) 1.0006(3) 0.0920(2) 0.0252(8) Uani 1 1 d . . .
H7 H 0.4816 1.0779 0.1026 0.030 Uiso 1 1 calc R . .
C14 C 0.8697(3) 1.0042(4) 0.3158(3) 0.0346(10) Uani 1 1 d . . .
H14 H 0.9177 0.9813 0.3429 0.042 Uiso 1 1 calc R . .
C20 C 0.8000(3) 0.6081(4) -0.0180(3) 0.0355(10) Uani 1 1 d . . .
C15 C 0.7645(3) 0.9214(3) 0.2586(2) 0.0301(9) Uani 1 1 d . . .
H15 H 0.7417 0.8426 0.2484 0.036 Uiso 1 1 calc R . .
C39 C 0.8834(3) 0.6675(3) 0.3586(2) 0.0209(8) Uani 1 1 d . . .
C56 C 0.6773(3) 0.7891(3) 0.4108(2) 0.0238(8) Uani 1 1 d . . .
H56 H 0.6125 0.7193 0.3711 0.029 Uiso 1 1 calc R . .
C47 C 0.5549(3) 0.3712(3) 0.1861(3) 0.0342(10) Uani 1 1 d . . .
H47 H 0.5457 0.3274 0.1217 0.041 Uiso 1 1 calc R . .
C53 C 0.8625(3) 0.9947(3) 0.5270(3) 0.0260(8) Uani 1 1 d . . .
H53 H 0.9265 1.0647 0.5681 0.031 Uiso 1 1 calc R . .
C52 C 0.8642(3) 0.8863(3) 0.4978(2) 0.0242(8) Uani 1 1 d . . .
H52 H 0.9313 0.8841 0.5185 0.029 Uiso 1 1 calc R . .
C35 C 0.8631(3) 0.5296(3) 0.5754(3) 0.0316(9) Uani 1 1 d . . .
H35 H 0.8837 0.4683 0.5697 0.038 Uiso 1 1 calc R . .
C44 C 0.8744(3) 0.6916(3) 0.2827(3) 0.0279(9) Uani 1 1 d . . .
H44 H 0.8124 0.7033 0.2639 0.033 Uiso 1 1 calc R . .
C51 C 0.7723(3) 0.7792(3) 0.4394(2) 0.0215(8) Uani 1 1 d . . .
C45 C 0.6708(3) 0.5399(3) 0.3376(2) 0.0214(8) Uani 1 1 d . . .
C33 C 0.8134(3) 0.6387(3) 0.5020(2) 0.0224(8) Uani 1 1 d . . .
C34 C 0.8429(3) 0.5494(3) 0.4994(3) 0.0286(9) Uani 1 1 d . . .
H34 H 0.8494 0.4998 0.4423 0.034 Uiso 1 1 calc R . .
C55 C 0.6739(3) 0.8977(3) 0.4382(3) 0.0277(9) Uani 1 1 d . . .
H55 H 0.6075 0.9009 0.4174 0.033 Uiso 1 1 calc R . .
C49 C 0.4855(3) 0.4021(3) 0.3178(3) 0.0334(10) Uani 1 1 d . . .
H49 H 0.4290 0.3790 0.3448 0.040 Uiso 1 1 calc R . .
C46 C 0.6527(3) 0.4705(3) 0.2424(3) 0.0281(9) Uani 1 1 d . . .
H46 H 0.7094 0.4921 0.2153 0.034 Uiso 1 1 calc R . .
C54 C 0.7668(3) 1.0000(3) 0.4956(3) 0.0258(9) Uani 1 1 d . . .
H54 H 0.7650 1.0741 0.5135 0.031 Uiso 1 1 calc R . .
C50 C 0.5833(3) 0.5022(3) 0.3723(3) 0.0261(9) Uani 1 1 d . . .
H50 H 0.5911 0.5473 0.4363 0.031 Uiso 1 1 calc R . .
C38 C 0.8022(3) 0.7040(3) 0.5881(3) 0.0268(9) Uani 1 1 d . . .
H38 H 0.7798 0.7641 0.5941 0.032 Uiso 1 1 calc R . .
C36 C 0.8536(3) 0.5981(3) 0.6589(3) 0.0325(10) Uani 1 1 d . . .
H36 H 0.8683 0.5856 0.7115 0.039 Uiso 1 1 calc R . .
B1 B 0.7855(3) 0.6563(3) 0.4094(3) 0.0229(9) Uani 1 1 d . . .
C48 C 0.4711(3) 0.3359(3) 0.2233(3) 0.0369(11) Uani 1 1 d . . .
H48 H 0.4046 0.2676 0.1850 0.044 Uiso 1 1 calc R . .
C42 C 1.0439(3) 0.6870(3) 0.2607(3) 0.0359(10) Uani 1 1 d . . .
H42 H 1.0967 0.6917 0.2274 0.043 Uiso 1 1 calc R . .
C40 C 0.9804(3) 0.6589(3) 0.3849(3) 0.0274(9) Uani 1 1 d . . .
H40 H 0.9934 0.6465 0.4378 0.033 Uiso 1 1 calc R . .
C43 C 0.9508(3) 0.6994(3) 0.2337(3) 0.0340(10) Uani 1 1 d . . .
H43 H 0.9392 0.7134 0.1814 0.041 Uiso 1 1 calc R . .
C37 C 0.8222(3) 0.6855(4) 0.6652(3) 0.0352(10) Uani 1 1 d . . .
H37 H 0.8142 0.7331 0.7223 0.042 Uiso 1 1 calc R . .
C41 C 1.0580(3) 0.6674(3) 0.3375(3) 0.0342(10) Uani 1 1 d . . .
H41 H 1.1219 0.6598 0.3578 0.041 Uiso 1 1 calc R . .
Cl5 Cl 0.67917(9) 1.21202(9) 0.44034(7) 0.0380(3) Uani 1 1 d . . .
Cl6 Cl 0.49339(9) 1.26453(10) 0.46776(8) 0.0467(3) Uani 1 1 d . . .
Br1 Br 0.0747(4) 0.9129(3) -0.0820(3) 0.0336(5) Uani 0.50 1 d P A 2
Br2 Br 0.8820(3) 0.5168(3) -0.0418(2) 0.0412(5) Uani 0.50 1 d P B 2
Cl2 Cl 0.8759(7) 0.5350(7) -0.0580(6) 0.0304(9) Uani 0.50 1 d P B 1
Cl1 Cl 0.0794(8) 0.8831(7) -0.0891(7) 0.0269(11) Uani 0.50 1 d P A 1
Cl3 Cl 1.04471(12) 0.93650(14) 0.15478(11) 0.0760(4) Uani 1 1 d . . .
Cl4 Cl 1.28003(11) 1.07890(10) 0.24082(9) 0.0559(3) Uani 1 1 d . . .
C57 C 1.1652(5) 0.9627(6) 0.2272(5) 0.115(3) Uani 1 1 d . . .
H57A H 1.1555 0.9769 0.2895 0.138 Uiso 1 1 calc R . .
H57B H 1.1774 0.8909 0.2018 0.138 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.887(3) . ?
Fe1 O1 1.888(3) . ?
Fe1 N3 2.038(3) . ?
Fe1 N1 2.045(3) . ?
Fe1 N2 2.064(3) . ?
Fe1 N4 2.077(3) . ?
N3 C23 1.291(4) . ?
N3 C24 1.424(4) . ?
O2 C17 1.318(4) . ?
N4 C31 1.316(4) . ?
N4 C32 1.370(4) . ?
O1 C1 1.313(5) . ?
N1 C7 1.307(4) . ?
N1 C8 1.425(4) . ?
C32 C28 1.401(5) . ?
C32 C24 1.411(4) . ?
C27 C26 1.364(5) . ?
C27 C28 1.411(5) . ?
C27 H27 0.9500 . ?
N2 C15 1.317(5) . ?
N2 C16 1.364(4) . ?
C16 C12 1.402(5) . ?
C16 C8 1.414(5) . ?
C22 C21 1.405(5) . ?
C22 C23 1.427(5) . ?
C22 C17 1.427(5) . ?
C26 C25 1.399(5) . ?
C26 H26 0.9500 . ?
C13 C14 1.353(5) . ?
C13 C12 1.420(5) . ?
C13 H13 0.9500 . ?
C25 C24 1.369(4) . ?
C25 H25 0.9500 . ?
C17 C18 1.395(5) . ?
C29 C30 1.357(5) . ?
C29 C28 1.412(5) . ?
C29 H29 0.9500 . ?
C9 C8 1.364(5) . ?
C9 C10 1.401(5) . ?
C9 H9 0.9500 . ?
C23 H23 0.9500 . ?
C6 C5 1.412(5) . ?
C6 C1 1.414(5) . ?
C6 C7 1.423(5) . ?
C31 C30 1.397(5) . ?
C31 H31 0.9500 . ?
C10 C11 1.367(6) . ?
C10 H10 0.9500 . ?
C5 C4 1.356(5) . ?
C5 H5 0.9500 . ?
C4 C3 1.396(6) . ?
C4 Cl1 1.647(9) . ?
C4 Br1 1.940(5) . ?
C18 C19 1.369(6) . ?
C18 H18 0.9500 . ?
C11 C12 1.397(5) . ?
C11 H11 0.9500 . ?
C30 H30 0.9500 . ?
C58 Cl6 1.732(4) . ?
C58 Cl5 1.760(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C2 C3 1.375(6) . ?
C2 C1 1.397(5) . ?
C2 H2 0.9500 . ?
C19 C20 1.381(6) . ?
C19 H19 0.9500 . ?
C3 H3 0.9500 . ?
C21 C20 1.363(5) . ?
C21 H21 0.9500 . ?
C7 H7 0.9500 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C20 Cl2 1.693(9) . ?
C20 Br2 1.913(5) . ?
C15 H15 0.9500 . ?
C39 C40 1.399(5) . ?
C39 C44 1.399(5) . ?
C39 B1 1.644(5) . ?
C56 C51 1.391(5) . ?
C56 C55 1.396(5) . ?
C56 H56 0.9500 . ?
C47 C48 1.381(6) . ?
C47 C46 1.390(5) . ?
C47 H47 0.9500 . ?
C53 C54 1.381(5) . ?
C53 C52 1.381(5) . ?
C53 H53 0.9500 . ?
C52 C51 1.402(5) . ?
C52 H52 0.9500 . ?
C35 C36 1.370(5) . ?
C35 C34 1.382(5) . ?
C35 H35 0.9500 . ?
C44 C43 1.385(5) . ?
C44 H44 0.9500 . ?
C51 B1 1.643(5) . ?
C45 C50 1.400(5) . ?
C45 C46 1.401(5) . ?
C45 B1 1.649(5) . ?
C33 C38 1.398(5) . ?
C33 C34 1.403(5) . ?
C33 B1 1.640(5) . ?
C34 H34 0.9500 . ?
C55 C54 1.376(5) . ?
C55 H55 0.9500 . ?
C49 C50 1.390(5) . ?
C49 C48 1.394(6) . ?
C49 H49 0.9500 . ?
C46 H46 0.9500 . ?
C54 H54 0.9500 . ?
C50 H50 0.9500 . ?
C38 C37 1.389(5) . ?
C38 H38 0.9500 . ?
C36 C37 1.377(5) . ?
C36 H36 0.9500 . ?
C48 H48 0.9500 . ?
C42 C43 1.381(5) . ?
C42 C41 1.382(5) . ?
C42 H42 0.9500 . ?
C40 C41 1.379(5) . ?
C40 H40 0.9500 . ?
C43 H43 0.9500 . ?
C37 H37 0.9500 . ?
C41 H41 0.9500 . ?
Cl3 C57 1.735(6) . ?
Cl4 C57 1.710(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?

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 96.84(11) . . ?
O2 Fe1 N3 90.01(11) . . ?
O1 Fe1 N3 92.62(11) . . ?
O2 Fe1 N1 98.67(11) . . ?
O1 Fe1 N1 90.41(12) . . ?
N3 Fe1 N1 170.40(11) . . ?
O2 Fe1 N2 86.52(11) . . ?
O1 Fe1 N2 170.07(11) . . ?
N3 Fe1 N2 96.73(11) . . ?
N1 Fe1 N2 79.82(12) . . ?
O2 Fe1 N4 167.89(11) . . ?
O1 Fe1 N4 89.62(11) . . ?
N3 Fe1 N4 79.43(11) . . ?
N1 Fe1 N4 91.49(11) . . ?
N2 Fe1 N4 88.82(11) . . ?
C23 N3 C24 121.2(3) . . ?
C23 N3 Fe1 125.2(2) . . ?
C24 N3 Fe1 113.5(2) . . ?
C17 O2 Fe1 129.5(2) . . ?
C31 N4 C32 118.5(3) . . ?
C31 N4 Fe1 128.5(2) . . ?
C32 N4 Fe1 112.7(2) . . ?
C1 O1 Fe1 130.6(2) . . ?
C7 N1 C8 120.9(3) . . ?
C7 N1 Fe1 124.8(2) . . ?
C8 N1 Fe1 114.1(2) . . ?
N4 C32 C28 122.0(3) . . ?
N4 C32 C24 117.6(3) . . ?
C28 C32 C24 120.4(3) . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C15 N2 C16 118.5(3) . . ?
C15 N2 Fe1 127.5(3) . . ?
C16 N2 Fe1 113.7(2) . . ?
N2 C16 C12 122.3(3) . . ?
N2 C16 C8 118.0(3) . . ?
C12 C16 C8 119.7(3) . . ?
C21 C22 C23 117.9(3) . . ?
C21 C22 C17 118.8(3) . . ?
C23 C22 C17 123.3(3) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
O2 C17 C18 119.6(3) . . ?
O2 C17 C22 122.4(3) . . ?
C18 C17 C22 118.0(4) . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C25 C24 C32 119.1(3) . . ?
C25 C24 N3 126.9(3) . . ?
C32 C24 N3 114.1(3) . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C32 C28 C27 118.9(3) . . ?
C32 C28 C29 117.1(3) . . ?
C27 C28 C29 124.0(3) . . ?
N3 C23 C22 125.6(3) . . ?
N3 C23 H23 117.2 . . ?
C22 C23 H23 117.2 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 116.8(3) . . ?
C1 C6 C7 123.5(3) . . ?
C9 C8 C16 120.0(3) . . ?
C9 C8 N1 125.9(3) . . ?
C16 C8 N1 114.0(3) . . ?
N4 C31 C30 123.4(3) . . ?
N4 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 Cl1 126.8(5) . . ?
C3 C4 Cl1 112.5(4) . . ?
C5 C4 Br1 118.5(3) . . ?
C3 C4 Br1 121.1(3) . . ?
Cl1 C4 Br1 9.2(4) . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C29 C30 C31 118.6(3) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
Cl6 C58 Cl5 112.3(2) . . ?
Cl6 C58 H58A 109.1 . . ?
Cl5 C58 H58A 109.1 . . ?
Cl6 C58 H58B 109.1 . . ?
Cl5 C58 H58B 109.1 . . ?
H58A C58 H58B 107.9 . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C11 C12 C16 119.2(4) . . ?
C11 C12 C13 123.9(4) . . ?
C16 C12 C13 116.9(4) . . ?
O1 C1 C2 118.5(4) . . ?
O1 C1 C6 123.5(3) . . ?
C2 C1 C6 118.0(4) . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
N1 C7 C6 125.8(3) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 Cl2 129.3(4) . . ?
C19 C20 Cl2 110.0(4) . . ?
C21 C20 Br2 118.2(3) . . ?
C19 C20 Br2 121.3(3) . . ?
Cl2 C20 Br2 12.4(2) . . ?
N2 C15 C14 123.0(4) . . ?
N2 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C40 C39 C44 114.2(3) . . ?
C40 C39 B1 126.5(3) . . ?
C44 C39 B1 119.3(3) . . ?
C51 C56 C55 122.4(3) . . ?
C51 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C48 C47 C46 120.5(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C54 C53 C52 119.2(3) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C52 C51 123.5(3) . . ?
C53 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C43 C44 C39 123.6(4) . . ?
C43 C44 H44 118.2 . . ?
C39 C44 H44 118.2 . . ?
C56 C51 C52 115.2(3) . . ?
C56 C51 B1 126.2(3) . . ?
C52 C51 B1 118.6(3) . . ?
C50 C45 C46 115.3(3) . . ?
C50 C45 B1 119.4(3) . . ?
C46 C45 B1 125.3(3) . . ?
C38 C33 C34 113.8(3) . . ?
C38 C33 B1 123.9(3) . . ?
C34 C33 B1 122.2(3) . . ?
C35 C34 C33 123.6(4) . . ?
C35 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C54 C55 C56 119.9(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C47 C46 C45 122.5(4) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C55 C54 C53 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C49 C50 C45 123.3(4) . . ?
C49 C50 H50 118.4 . . ?
C45 C50 H50 118.4 . . ?
C37 C38 C33 123.4(4) . . ?
C37 C38 H38 118.3 . . ?
C33 C38 H38 118.3 . . ?
C35 C36 C37 118.9(4) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C33 B1 C51 109.8(3) . . ?
C33 B1 C39 113.1(3) . . ?
C51 B1 C39 106.0(3) . . ?
C33 B1 C45 105.7(3) . . ?
C51 B1 C45 112.0(3) . . ?
C39 B1 C45 110.5(3) . . ?
C47 C48 C49 119.0(4) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C43 C42 C41 118.2(4) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C41 C40 C39 123.0(3) . . ?
C41 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C40 C41 C42 120.9(4) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
Cl4 C57 Cl3 115.2(3) . . ?
Cl4 C57 H57A 108.5 . . ?
Cl3 C57 H57A 108.5 . . ?
Cl4 C57 H57B 108.5 . . ?
Cl3 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_wp125lt
_database_code_depnum_ccdc_archive 'CCDC 1526776'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Fe(qsal-Cl)(qsal-Br)]CF3SO3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br Cl Fe N4 O2, C F3 O3 S, 0.5(C H O)'
_chemical_formula_sum            'C33.50 H20.50 Br Cl F3 Fe N4 O5.50 S'
_chemical_formula_weight         827.31

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   14.0102(7)
_cell_length_b                   19.1475(9)
_cell_length_c                   12.2634(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.1770(10)
_cell_angle_gamma                90.00
_cell_volume                     3067.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4773
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.07

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1658
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4312
_exptl_absorpt_correction_T_max  0.6878
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19857
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7012
_reflns_number_gt                5096
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0744P)²+6.7660P] 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         7012
_refine_ls_number_parameters     494
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37646(4) 0.50572(3) 0.69920(5) 0.01777(16) Uani 1 1 d . B .
Cl2 Cl 0.6910(7) 0.2361(5) 0.5835(8) 0.067(3) Uiso 0.50 1 d PD A 1
Br1 Br 0.7156(6) 0.7715(4) 1.0727(5) 0.0244(13) Uani 0.50 1 d PU B 2
Br2 Br 0.69583(15) 0.23337(10) 0.58327(14) 0.0158(4) Uani 0.50 1 d PD A 2
O1 O 0.4759(2) 0.57187(16) 0.7000(2) 0.0218(6) Uani 1 1 d . . .
N4 N 0.2693(3) 0.57285(18) 0.6154(3) 0.0194(7) Uani 1 1 d . . .
O2 O 0.4723(2) 0.43630(16) 0.7747(2) 0.0222(6) Uani 1 1 d . . .
N3 N 0.3707(3) 0.48123(18) 0.5430(3) 0.0185(7) Uani 1 1 d . . .
N2 N 0.2680(2) 0.44088(17) 0.6992(3) 0.0184(7) Uani 1 1 d . . .
C22 C 0.5020(3) 0.3919(2) 0.6032(3) 0.0190(8) Uani 1 1 d . . .
C24 C 0.2978(3) 0.5212(2) 0.4538(3) 0.0204(8) Uani 1 1 d . . .
C32 C 0.2455(3) 0.5709(2) 0.4961(3) 0.0189(8) Uani 1 1 d . . .
C19 C 0.6326(3) 0.2940(2) 0.7539(3) 0.0257(9) Uani 1 1 d . A .
H19 H 0.6760 0.2602 0.8046 0.031 Uiso 1 1 calc R . .
C23 C 0.4313(3) 0.4376(2) 0.5199(3) 0.0199(8) Uani 1 1 d . . .
H23 H 0.4289 0.4357 0.4415 0.024 Uiso 1 1 calc R . .
C31 C 0.2207(3) 0.6176(2) 0.6592(3) 0.0218(9) Uani 1 1 d . . .
H31 H 0.2357 0.6176 0.7412 0.026 Uiso 1 1 calc R . .
C5 C 0.5696(3) 0.6663(2) 0.9806(3) 0.0211(8) Uani 1 1 d . B .
H5 H 0.5627 0.6675 1.0549 0.025 Uiso 1 1 calc R . .
C4 C 0.6356(3) 0.7113(2) 0.9575(3) 0.0212(8) Uani 1 1 d . . .
C30 C 0.1481(3) 0.6652(2) 0.5894(4) 0.0237(9) Uani 1 1 d . . .
H30 H 0.1149 0.6967 0.6240 0.028 Uiso 1 1 calc R . .
C7 C 0.4420(3) 0.5735(2) 0.9245(3) 0.0194(8) Uani 1 1 d . B .
H7 H 0.4421 0.5764 1.0019 0.023 Uiso 1 1 calc R . .
C9 C 0.2961(3) 0.4913(2) 0.9955(3) 0.0235(9) Uani 1 1 d . . .
H9 H 0.3343 0.5233 1.0542 0.028 Uiso 1 1 calc R . .
C18 C 0.5810(3) 0.3411(2) 0.7958(3) 0.0251(9) Uani 1 1 d . . .
H18 H 0.5894 0.3392 0.8761 0.030 Uiso 1 1 calc R . .
C20 C 0.6210(3) 0.2961(2) 0.6354(3) 0.0219(9) Uani 1 1 d D . .
C3 C 0.6482(3) 0.7096(2) 0.8494(3) 0.0242(9) Uani 1 1 d . B .
H3 H 0.6951 0.7405 0.8343 0.029 Uiso 1 1 calc R . .
C8 C 0.3101(3) 0.4888(2) 0.8894(3) 0.0195(8) Uani 1 1 d . B .
C17 C 0.5160(3) 0.3921(2) 0.7245(3) 0.0202(8) Uani 1 1 d . . .
C1 C 0.5234(3) 0.6157(2) 0.7843(3) 0.0196(8) Uani 1 1 d . B .
C11 C 0.1693(3) 0.3997(2) 0.9343(4) 0.0258(9) Uani 1 1 d . . .
H11 H 0.1225 0.3696 0.9510 0.031 Uiso 1 1 calc R . .
C6 C 0.5115(3) 0.6181(2) 0.8951(3) 0.0200(8) Uani 1 1 d . . .
C16 C 0.2518(3) 0.4416(2) 0.8035(3) 0.0190(8) Uani 1 1 d . . .
C2 C 0.5929(3) 0.6634(2) 0.7658(3) 0.0237(9) Uani 1 1 d . . .
H2 H 0.6014 0.6633 0.6924 0.028 Uiso 1 1 calc R B .
C14 C 0.1467(3) 0.3486(2) 0.6322(4) 0.0247(9) Uani 1 1 d . . .
H14 H 0.1121 0.3165 0.5718 0.030 Uiso 1 1 calc R . .
C15 C 0.2159(3) 0.3966(2) 0.6168(3) 0.0220(9) Uani 1 1 d . . .
H15 H 0.2259 0.3974 0.5441 0.026 Uiso 1 1 calc R . .
C12 C 0.1809(3) 0.3962(2) 0.8240(4) 0.0232(9) Uani 1 1 d . . .
C10 C 0.2255(3) 0.4463(2) 1.0159(4) 0.0254(9) Uani 1 1 d . . .
H10 H 0.2166 0.4484 1.0890 0.030 Uiso 1 1 calc R . .
C28 C 0.1726(3) 0.6168(2) 0.4204(3) 0.0227(9) Uani 1 1 d . . .
C25 C 0.2746(3) 0.5159(2) 0.3346(4) 0.0273(10) Uani 1 1 d . . .
H25 H 0.3077 0.4819 0.3042 0.033 Uiso 1 1 calc R . .
C29 C 0.1254(3) 0.6659(2) 0.4711(4) 0.0260(9) Uani 1 1 d . . .
H29 H 0.0784 0.6991 0.4234 0.031 Uiso 1 1 calc R . .
C27 C 0.1524(3) 0.6108(3) 0.2989(4) 0.0289(10) Uani 1 1 d . . .
H27 H 0.1046 0.6414 0.2455 0.035 Uiso 1 1 calc R . .
C26 C 0.2014(4) 0.5614(3) 0.2586(4) 0.0324(11) Uani 1 1 d . . .
H26 H 0.1858 0.5575 0.1767 0.039 Uiso 1 1 calc R . .
C33 C 0.0000 0.5000 0.5000 0.080(4) Uani 1 2 d SD . .
O3 O 0.0475(8) 0.5031(6) 0.6129(7) 0.083(3) Uani 0.50 1 d PD . .
H3A H 0.1110 0.5025 0.6285 0.100 Uiso 0.50 1 calc PR . .
C13 C 0.1292(3) 0.3482(2) 0.7347(4) 0.0252(9) Uani 1 1 d . . .
H13 H 0.0824 0.3157 0.7460 0.030 Uiso 1 1 calc R . .
C21 C 0.55660(19) 0.34384(14) 0.5616(2) 0.0199(8) Uani 1 1 d . A .
H21 H 0.5488 0.3445 0.4814 0.024 Uiso 1 1 calc R . .
N1 N 0.37944(19) 0.52987(14) 0.8547(2) 0.0187(7) Uani 1 1 d R . .
Cl1 Cl 0.7159(12) 0.7736(9) 1.0673(13) 0.018(2) Uiso 0.50 1 d P B 1
S1 S 0.05453(18) 0.15264(14) 0.7342(3) 0.0322(9) Uiso 0.591(12) 1 d PD C 1
O4 O -0.0052(3) 0.2095(2) 0.7485(4) 0.0521(11) Uani 1 1 d . . .
F1 F -0.0050(3) 0.0480(2) 0.5825(4) 0.0848(15) Uani 1 1 d . C .
C34 C -0.0406(5) 0.0991(4) 0.6249(6) 0.0611(17) Uiso 1 1 d . . .
F2 F -0.1248(6) 0.0956(5) 0.6307(10) 0.066(2) Uani 0.50 1 d PU C 1
F3' F -0.1360(7) 0.1272(5) 0.5537(8) 0.077(3) Uani 0.50 1 d PU C 2
F2' F -0.0606(8) 0.0572(4) 0.7179(8) 0.072(3) Uani 0.50 1 d P C 2
F3 F -0.0615(6) 0.1529(5) 0.5523(17) 0.189(9) Uani 0.50 1 d P C 1
O5 O 0.1368(6) 0.1633(6) 0.6962(9) 0.062(3) Uani 0.50 1 d PD C 1
O6 O 0.0737(7) 0.1033(4) 0.8301(7) 0.060(2) Uani 0.50 1 d PD C 1
O7 O 0.0442(12) 0.1925(5) 0.5822(12) 0.130(7) Uani 0.50 1 d PD C 2
O8 O 0.1319(7) 0.1177(5) 0.7600(12) 0.085(4) Uani 0.50 1 d PD C 2
S1' S 0.0473(3) 0.1630(2) 0.6918(6) 0.0465(14) Uiso 0.409(12) 1 d PD C 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 O2 1.879(3) . ?
Fe1 O1 1.880(3) . ?
Fe1 N3 1.946(3) . ?
Fe1 N1 1.948(2) . ?
Fe1 N2 1.962(3) . ?
Fe1 N4 1.962(3) . ?
Cl2 C20 1.771(7) . ?
Br1 C4 1.854(8) . ?
Br2 C20 1.853(4) . ?
O1 C1 1.312(5) . ?
N4 C31 1.323(5) . ?
N4 C32 1.378(5) . ?
O2 C17 1.319(5) . ?
N3 C23 1.293(5) . ?
N3 C24 1.421(5) . ?
N2 C15 1.319(5) . ?
N2 C16 1.378(5) . ?
C22 C21 1.405(5) . ?
C22 C17 1.429(5) . ?
C22 C23 1.436(6) . ?
C24 C25 1.381(5) . ?
C24 C32 1.409(6) . ?
C32 C28 1.412(6) . ?
C19 C18 1.366(6) . ?
C19 C20 1.403(5) . ?
C19 H19 0.9500 . ?
C23 H23 0.9500 . ?
C31 C30 1.403(6) . ?
C31 H31 0.9500 . ?
C5 C4 1.366(6) . ?
C5 C6 1.414(6) . ?
C5 H5 0.9500 . ?
C4 C3 1.399(5) . ?
C4 Cl1 1.846(17) . ?
C30 C29 1.368(6) . ?
C30 H30 0.9500 . ?
C7 N1 1.287(5) . ?
C7 C6 1.435(6) . ?
C7 H7 0.9500 . ?
C9 C8 1.385(5) . ?
C9 C10 1.401(6) . ?
C9 H9 0.9500 . ?
C18 C17 1.405(6) . ?
C18 H18 0.9500 . ?
C20 C21 1.371(5) . ?
C3 C2 1.364(6) . ?
C3 H3 0.9500 . ?
C8 C16 1.405(6) . ?
C8 N1 1.429(5) . ?
C1 C2 1.411(6) . ?
C1 C6 1.429(5) . ?
C11 C10 1.359(6) . ?
C11 C12 1.421(5) . ?
C11 H11 0.9500 . ?
C16 C12 1.409(6) . ?
C2 H2 0.9500 . ?
C14 C13 1.365(6) . ?
C14 C15 1.398(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C12 C13 1.413(6) . ?
C10 H10 0.9500 . ?
C28 C29 1.416(6) . ?
C28 C27 1.417(6) . ?
C25 C26 1.411(6) . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C27 C26 1.363(6) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C33 O3 1.303(8) . ?
C33 O3 1.303(8) 3_566 ?
O3 H3A 0.8400 . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
S1 O5 1.405(6) . ?
S1 O4 1.423(4) . ?
S1 O6 1.456(7) . ?
S1 C34 1.827(7) . ?
O4 S1' 1.480(6) . ?
F1 C34 1.290(8) . ?
C34 F2 1.209(9) . ?
C34 F3 1.324(13) . ?
C34 F3' 1.412(11) . ?
C34 F2' 1.501(10) . ?
C34 S1' 1.721(8) . ?
O7 S1' 1.444(8) . ?
O8 S1' 1.463(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 94.45(13) . . ?
O2 Fe1 N3 94.75(13) . . ?
O1 Fe1 N3 86.26(13) . . ?
O2 Fe1 N1 85.81(11) . . ?
O1 Fe1 N1 94.66(11) . . ?
N3 Fe1 N1 178.89(13) . . ?
O2 Fe1 N2 88.18(13) . . ?
O1 Fe1 N2 176.88(13) . . ?
N3 Fe1 N2 95.20(13) . . ?
N1 Fe1 N2 83.85(12) . . ?
O2 Fe1 N4 175.89(14) . . ?
O1 Fe1 N4 89.25(13) . . ?
N3 Fe1 N4 83.69(14) . . ?
N1 Fe1 N4 95.69(12) . . ?
N2 Fe1 N4 88.17(14) . . ?
C1 O1 Fe1 126.8(2) . . ?
C31 N4 C32 119.1(3) . . ?
C31 N4 Fe1 128.3(3) . . ?
C32 N4 Fe1 112.6(3) . . ?
C17 O2 Fe1 126.4(2) . . ?
C23 N3 C24 121.7(3) . . ?
C23 N3 Fe1 125.0(3) . . ?
C24 N3 Fe1 113.0(2) . . ?
C15 N2 C16 119.2(3) . . ?
C15 N2 Fe1 128.4(3) . . ?
C16 N2 Fe1 112.4(3) . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 C23 117.8(3) . . ?
C17 C22 C23 122.6(4) . . ?
C25 C24 C32 119.0(4) . . ?
C25 C24 N3 127.1(4) . . ?
C32 C24 N3 113.9(3) . . ?
N4 C32 C24 116.8(4) . . ?
N4 C32 C28 121.4(4) . . ?
C24 C32 C28 121.8(3) . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
N3 C23 C22 125.2(3) . . ?
N3 C23 H23 117.4 . . ?
C22 C23 H23 117.4 . . ?
N4 C31 C30 122.6(4) . . ?
N4 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 Cl1 122.4(6) . . ?
C3 C4 Cl1 117.0(6) . . ?
C5 C4 Br1 120.1(4) . . ?
C3 C4 Br1 119.2(4) . . ?
Cl1 C4 Br1 2.4(7) . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N1 C7 C6 125.4(3) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C19 C18 C17 122.5(4) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 Cl2 120.8(4) . . ?
C19 C20 Cl2 118.9(4) . . ?
C21 C20 Br2 121.6(3) . . ?
C19 C20 Br2 118.1(3) . . ?
Cl2 C20 Br2 0.9(4) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C9 C8 C16 119.0(4) . . ?
C9 C8 N1 127.1(4) . . ?
C16 C8 N1 113.9(3) . . ?
O2 C17 C18 117.5(3) . . ?
O2 C17 C22 125.1(4) . . ?
C18 C17 C22 117.4(4) . . ?
O1 C1 C2 118.0(3) . . ?
O1 C1 C6 124.7(4) . . ?
C2 C1 C6 117.2(4) . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C7 117.6(3) . . ?
C1 C6 C7 122.9(4) . . ?
N2 C16 C8 117.2(4) . . ?
N2 C16 C12 121.5(4) . . ?
C8 C16 C12 121.3(3) . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N2 C15 C14 122.5(4) . . ?
N2 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C16 C12 C13 117.4(4) . . ?
C16 C12 C11 118.1(4) . . ?
C13 C12 C11 124.4(4) . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C32 C28 C29 117.8(4) . . ?
C32 C28 C27 117.6(4) . . ?
C29 C28 C27 124.6(4) . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
O3 C33 O3 179.998(2) . 3_566 ?
C33 O3 H3A 109.5 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C7 N1 C8 122.1(3) . . ?
C7 N1 Fe1 125.0(2) . . ?
C8 N1 Fe1 112.6(2) . . ?
O5 S1 O4 121.3(5) . . ?
O5 S1 O6 115.3(7) . . ?
O4 S1 O6 110.0(5) . . ?
O5 S1 C34 107.9(4) . . ?
O4 S1 C34 102.4(3) . . ?
O6 S1 C34 95.8(5) . . ?
S1 O4 S1' 20.97(19) . . ?
F2 C34 F1 120.7(7) . . ?
F2 C34 F3 95.7(9) . . ?
F1 C34 F3 110.1(9) . . ?
F2 C34 F3' 48.1(6) . . ?
F1 C34 F3' 117.2(7) . . ?
F3 C34 F3' 50.0(6) . . ?
F2 C34 F2' 58.1(7) . . ?
F1 C34 F2' 96.1(6) . . ?
F3 C34 F2' 150.5(9) . . ?
F3' C34 F2' 106.2(8) . . ?
F2 C34 S1' 123.8(6) . . ?
F1 C34 S1' 114.6(5) . . ?
F3 C34 S1' 73.3(7) . . ?
F3' C34 S1' 112.2(6) . . ?
F2' C34 S1' 108.4(6) . . ?
F2 C34 S1 117.2(6) . . ?
F1 C34 S1 115.8(5) . . ?
F3 C34 S1 88.9(8) . . ?
F3' C34 S1 121.1(6) . . ?
F2' C34 S1 91.6(5) . . ?
S1' C34 S1 16.88(18) . . ?
O7 S1' O8 120.7(9) . . ?
O7 S1' O4 110.4(5) . . ?
O8 S1' O4 121.7(7) . . ?
O7 S1' C34 93.4(7) . . ?
O8 S1' C34 98.2(5) . . ?
O4 S1' C34 105.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_wp127267
_database_code_depnum_ccdc_archive 'CCDC 1526775'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Fe(qsal-Cl)(qsal-Br)]BPh4'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H20 Br Cl Fe N4 O2, C24 H20 B, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H44 B Br Cl5 Fe N4 O2'
_chemical_formula_weight         1152.79

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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'
Br Br -0.2901 2.4595 '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'

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

_cell_length_a                   13.719(2)
_cell_length_b                   14.012(3)
_cell_length_c                   16.606(5)
_cell_angle_alpha                113.81(2)
_cell_angle_beta                 96.164(18)
_cell_angle_gamma                110.831(19)
_cell_volume                     2609.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    267(9)
_cell_measurement_reflns_used    2393
_cell_measurement_theta_min      2.4640
_cell_measurement_theta_max      30.5557

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1174
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_T_max  0.8432
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      267(9)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3389
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26833
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.1398
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         30.62
_reflns_number_total             13900
_reflns_number_gt                5357
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-seed
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.1490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0009(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13900
_refine_ls_number_parameters     668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.3093
_refine_ls_wR_factor_gt          0.2265
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.04170(5) 0.83036(6) 0.61712(5) 0.0465(3) Uani 1 1 d . A .
Cl1 Cl 0.5840(19) 0.901(2) 0.4078(16) 0.075(3) Uani 0.50 1 d P A 1
O2 O 1.1209(3) 0.7925(3) 0.5313(2) 0.0521(9) Uani 1 1 d . . .
N3 N 1.0328(3) 0.6840(4) 0.6325(3) 0.0472(10) Uani 1 1 d . . .
N1 N 1.0492(3) 0.9906(4) 0.6300(3) 0.0469(10) Uani 1 1 d . . .
N4 N 0.9703(3) 0.8440(4) 0.7275(3) 0.0494(10) Uani 1 1 d . . .
C16 C 1.2253(4) 1.0660(5) 0.7339(3) 0.0498(12) Uani 1 1 d . . .
N2 N 1.1962(3) 0.9552(4) 0.7191(3) 0.0533(11) Uani 1 1 d . . .
C24 C 0.9635(4) 0.6568(4) 0.6855(3) 0.0446(11) Uani 1 1 d . . .
C4 C 0.6803(4) 0.8647(6) 0.4566(4) 0.0642(15) Uani 1 1 d . . .
C22 C 1.1626(4) 0.6497(4) 0.5527(3) 0.0478(12) Uani 1 1 d . . .
C23 C 1.0905(4) 0.6283(5) 0.6045(3) 0.0495(12) Uani 1 1 d . . .
H23 H 1.0838 0.5697 0.6197 0.059 Uiso 1 1 calc R . .
C17 C 1.1796(4) 0.7346(4) 0.5210(3) 0.0479(12) Uani 1 1 d . B .
C6 C 0.8627(4) 0.9129(5) 0.5369(3) 0.0484(12) Uani 1 1 d . . .
C27 C 0.8328(5) 0.6257(5) 0.8008(4) 0.0606(14) Uani 1 1 d . . .
H27 H 0.7913 0.6152 0.8399 0.073 Uiso 1 1 calc R . .
C20 C 1.2996(4) 0.6048(6) 0.4885(4) 0.0623(15) Uani 1 1 d . . .
C32 C 0.9341(4) 0.7457(4) 0.7370(3) 0.0454(11) Uani 1 1 d . . .
C19 C 1.3182(5) 0.6899(6) 0.4586(4) 0.0661(16) Uani 1 1 d . B .
H19 H 1.3706 0.7031 0.4282 0.079 Uiso 1 1 calc R . .
C8 C 1.1489(4) 1.0890(4) 0.6879(3) 0.0488(12) Uani 1 1 d . . .
C29 C 0.8496(5) 0.8259(6) 0.8478(5) 0.0738(17) Uani 1 1 d . . .
H29 H 0.8086 0.8207 0.8883 0.089 Uiso 1 1 calc R . .
C28 C 0.8687(4) 0.7310(5) 0.7954(4) 0.0535(13) Uani 1 1 d . . .
C26 C 0.8594(4) 0.5404(5) 0.7486(4) 0.0604(14) Uani 1 1 d . . .
H26 H 0.8332 0.4705 0.7504 0.072 Uiso 1 1 calc R . .
C31 C 0.9486(5) 0.9298(5) 0.7798(4) 0.0619(15) Uani 1 1 d . . .
H31 H 0.9752 0.9978 0.7753 0.074 Uiso 1 1 calc R . .
C1 C 0.8321(4) 0.7940(5) 0.5103(4) 0.0524(13) Uani 1 1 d . A .
C21 C 1.2241(4) 0.5853(5) 0.5340(4) 0.0584(14) Uani 1 1 d . B .
H21 H 1.2129 0.5292 0.5529 0.070 Uiso 1 1 calc R . .
C18 C 1.2583(4) 0.7522(5) 0.4749(4) 0.0579(14) Uani 1 1 d . . .
H18 H 1.2703 0.8075 0.4549 0.069 Uiso 1 1 calc R B .
C25 C 0.9264(4) 0.5569(5) 0.6920(4) 0.0517(12) Uani 1 1 d . . .
H25 H 0.9455 0.4985 0.6585 0.062 Uiso 1 1 calc R . .
C7 C 0.9682(4) 1.0036(5) 0.5932(4) 0.0505(12) Uani 1 1 d . A .
H7 H 0.9809 1.0784 0.6050 0.061 Uiso 1 1 calc R . .
C3 C 0.6492(4) 0.7482(6) 0.4307(4) 0.0693(17) Uani 1 1 d . A .
H3 H 0.5780 0.6936 0.3955 0.083 Uiso 1 1 calc R . .
C5 C 0.7843(4) 0.9470(5) 0.5077(4) 0.0585(14) Uani 1 1 d . A .
H5 H 0.8042 1.0244 0.5233 0.070 Uiso 1 1 calc R . .
C9 C 1.1779(5) 1.2007(5) 0.7038(4) 0.0623(15) Uani 1 1 d . . .
H9 H 1.1291 1.2173 0.6748 0.075 Uiso 1 1 calc R . .
C10 C 1.2793(5) 1.2897(5) 0.7627(4) 0.0694(16) Uani 1 1 d . . .
H10 H 1.2971 1.3650 0.7728 0.083 Uiso 1 1 calc R . .
C14 C 1.3681(5) 1.0159(6) 0.8186(4) 0.0708(18) Uani 1 1 d . . .
H14 H 1.4154 0.9959 0.8454 0.085 Uiso 1 1 calc R . .
C2 C 0.7231(4) 0.7131(6) 0.4569(4) 0.0662(16) Uani 1 1 d . . .
H2 H 0.7012 0.6349 0.4391 0.079 Uiso 1 1 calc R A .
C12 C 1.3282(4) 1.1562(5) 0.7917(4) 0.0590(14) Uani 1 1 d . . .
C15 C 1.2649(4) 0.9318(5) 0.7613(4) 0.0598(14) Uani 1 1 d . . .
H15 H 1.2431 0.8565 0.7522 0.072 Uiso 1 1 calc R . .
C13 C 1.4001(5) 1.1273(6) 0.8356(4) 0.0673(16) Uani 1 1 d . . .
H13 H 1.4684 1.1845 0.8757 0.081 Uiso 1 1 calc R . .
C30 C 0.8882(5) 0.9235(6) 0.8413(4) 0.0685(16) Uani 1 1 d . . .
H30 H 0.8751 0.9859 0.8771 0.082 Uiso 1 1 calc R . .
C11 C 1.3528(5) 1.2681(6) 0.8058(4) 0.0711(17) Uani 1 1 d . . .
H11 H 1.4201 1.3288 0.8450 0.085 Uiso 1 1 calc R . .
Cl5 Cl 1.17512(19) 1.2143(2) 0.94209(14) 0.1033(7) Uani 1 1 d . . .
Cl6 Cl 0.9905(2) 1.2586(3) 0.9610(2) 0.1412(10) Uani 1 1 d . . .
C58 C 1.1045(6) 1.2922(8) 0.9302(6) 0.101(2) Uani 1 1 d . . .
H58A H 1.1514 1.3746 0.9679 0.122 Uiso 1 1 calc R . .
H58B H 1.0863 1.2761 0.8665 0.122 Uiso 1 1 calc R . .
C47 C 1.0542(7) 0.3730(6) 0.6895(5) 0.087(2) Uani 1 1 d . . .
H47 H 1.0455 0.3292 0.6274 0.104 Uiso 1 1 calc R . .
C51 C 1.2712(4) 0.7776(5) 0.9391(3) 0.0550(13) Uani 1 1 d . . .
C56 C 1.1767(4) 0.7866(5) 0.9125(4) 0.0594(14) Uani 1 1 d . . .
H56 H 1.1132 0.7189 0.8750 0.071 Uiso 1 1 calc R . .
C55 C 1.1734(5) 0.8917(6) 0.9395(4) 0.0688(17) Uani 1 1 d . . .
H55 H 1.1084 0.8935 0.9196 0.083 Uiso 1 1 calc R . .
C33 C 1.3114(4) 0.6393(5) 1.0032(4) 0.0572(14) Uani 1 1 d . . .
C52 C 1.3627(4) 0.8852(5) 0.9986(4) 0.0656(16) Uani 1 1 d . . .
H52 H 1.4277 0.8846 1.0206 0.079 Uiso 1 1 calc R . .
C50 C 1.0836(5) 0.5026(6) 0.8732(5) 0.0729(17) Uani 1 1 d . . .
H50 H 1.0920 0.5452 0.9354 0.087 Uiso 1 1 calc R . .
C38 C 1.3047(4) 0.7070(6) 1.0878(4) 0.0686(16) Uani 1 1 d . . .
H38 H 1.2862 0.7670 1.0946 0.082 Uiso 1 1 calc R . .
C36 C 1.3543(5) 0.6029(7) 1.1557(5) 0.086(2) Uani 1 1 d . . .
H36 H 1.3700 0.5923 1.2065 0.103 Uiso 1 1 calc R . .
B1 B 1.2828(5) 0.6545(6) 0.9094(4) 0.0543(15) Uani 1 1 d . . .
C39 C 1.3799(4) 0.6655(5) 0.8607(4) 0.0572(14) Uani 1 1 d . . .
C34 C 1.3384(5) 0.5507(5) 0.9993(4) 0.0712(17) Uani 1 1 d . . .
H34 H 1.3414 0.5007 0.9432 0.085 Uiso 1 1 calc R . .
C44 C 1.3730(5) 0.6888(7) 0.7867(4) 0.0776(19) Uani 1 1 d . . .
H44 H 1.3134 0.7005 0.7690 0.093 Uiso 1 1 calc R . .
C53 C 1.3597(5) 0.9891(5) 1.0249(4) 0.0693(16) Uani 1 1 d . . .
H53 H 1.4220 1.0576 1.0632 0.083 Uiso 1 1 calc R . .
C35 C 1.3608(5) 0.5326(6) 1.0736(5) 0.0800(19) Uani 1 1 d . . .
H35 H 1.3801 0.4732 1.0674 0.096 Uiso 1 1 calc R . .
C54 C 1.2638(5) 0.9928(6) 0.9947(4) 0.0678(16) Uani 1 1 d . . .
H54 H 1.2613 1.0636 1.0120 0.081 Uiso 1 1 calc R . .
C46 C 1.1527(5) 0.4735(5) 0.7458(4) 0.0736(18) Uani 1 1 d . . .
H46 H 1.2074 0.4962 0.7196 0.088 Uiso 1 1 calc R . .
C45 C 1.1701(5) 0.5403(5) 0.8407(4) 0.0626(15) Uani 1 1 d . . .
C42 C 1.5378(6) 0.6803(8) 0.7619(5) 0.098(2) Uani 1 1 d . . .
H42 H 1.5888 0.6840 0.7293 0.117 Uiso 1 1 calc R . .
C37 C 1.3245(5) 0.6896(7) 1.1641(5) 0.087(2) Uani 1 1 d . . .
H37 H 1.3176 0.7361 1.2198 0.105 Uiso 1 1 calc R . .
C43 C 1.4481(6) 0.6958(8) 0.7380(5) 0.092(2) Uani 1 1 d . . .
H43 H 1.4380 0.7111 0.6890 0.111 Uiso 1 1 calc R . .
C41 C 1.5509(6) 0.6586(8) 0.8362(6) 0.095(2) Uani 1 1 d . . .
H41 H 1.6115 0.6482 0.8536 0.114 Uiso 1 1 calc R . .
C49 C 0.9836(5) 0.4044(6) 0.8190(6) 0.083(2) Uani 1 1 d . . .
H49 H 0.9273 0.3829 0.8441 0.100 Uiso 1 1 calc R . .
C48 C 0.9727(7) 0.3403(6) 0.7254(6) 0.092(2) Uani 1 1 d . . .
H48 H 0.9081 0.2742 0.6875 0.111 Uiso 1 1 calc R . .
C40 C 1.4738(5) 0.6524(6) 0.8847(5) 0.0745(17) Uani 1 1 d . . .
H40 H 1.4851 0.6392 0.9347 0.089 Uiso 1 1 calc R . .
Cl2 Cl 1.3921(15) 0.5380(16) 0.4797(10) 0.076(3) Uani 0.50 1 d P B 1
O1 O 0.9009(3) 0.7569(3) 0.5310(2) 0.0560(9) Uani 1 1 d . . .
Cl4 Cl 1.7706(3) 1.0696(3) 0.7398(2) 0.1671(13) Uani 1 1 d . . .
Cl3 Cl 1.5376(4) 0.9332(4) 0.6578(3) 0.2014(16) Uani 1 1 d . . .
C57 C 1.6580(13) 0.9558(15) 0.7250(11) 0.269(12) Uani 1 1 d . . .
H57A H 1.6498 0.9671 0.7851 0.323 Uiso 1 1 calc R . .
H57B H 1.6688 0.8862 0.6969 0.323 Uiso 1 1 calc R . .
Br1 Br 0.5760(8) 0.9125(8) 0.4230(7) 0.0768(15) Uani 0.50 1 d P A 2
Br2 Br 1.3737(6) 0.5112(7) 0.4532(4) 0.0797(13) Uani 0.50 1 d P B 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 O2 1.904(3) . ?
Fe1 O1 1.908(3) . ?
Fe1 N3 2.129(4) . ?
Fe1 N1 2.131(4) . ?
Fe1 N4 2.142(4) . ?
Fe1 N2 2.150(4) . ?
Cl1 C4 1.80(2) . ?
O2 C17 1.312(6) . ?
N3 C23 1.296(6) . ?
N3 C24 1.421(6) . ?
N1 C7 1.315(6) . ?
N1 C8 1.416(6) . ?
N4 C31 1.325(6) . ?
N4 C32 1.370(7) . ?
C16 N2 1.364(7) . ?
C16 C12 1.404(7) . ?
C16 C8 1.433(7) . ?
N2 C15 1.322(6) . ?
C24 C25 1.362(7) . ?
C24 C32 1.421(7) . ?
C4 C5 1.366(8) . ?
C4 C3 1.390(9) . ?
C4 Br1 1.902(11) . ?
C22 C23 1.410(7) . ?
C22 C21 1.412(7) . ?
C22 C17 1.442(8) . ?
C23 H23 0.9300 . ?
C17 C18 1.397(8) . ?
C6 C1 1.420(8) . ?
C6 C7 1.423(7) . ?
C6 C5 1.435(7) . ?
C27 C26 1.362(8) . ?
C27 C28 1.424(8) . ?
C27 H27 0.9300 . ?
C20 C21 1.360(8) . ?
C20 C19 1.423(9) . ?
C20 Cl2 1.81(2) . ?
C20 Br2 1.884(9) . ?
C32 C28 1.415(7) . ?
C19 C18 1.370(8) . ?
C19 H19 0.9300 . ?
C8 C9 1.370(8) . ?
C29 C30 1.333(9) . ?
C29 C28 1.398(8) . ?
C29 H29 0.9300 . ?
C26 C25 1.411(7) . ?
C26 H26 0.9300 . ?
C31 C30 1.393(8) . ?
C31 H31 0.9300 . ?
C1 O1 1.306(6) . ?
C1 C2 1.415(7) . ?
C21 H21 0.9300 . ?
C18 H18 0.9300 . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C3 C2 1.375(8) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C9 C10 1.391(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(9) . ?
C10 H10 0.9300 . ?
C14 C13 1.356(9) . ?
C14 C15 1.385(8) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C12 C11 1.392(9) . ?
C12 C13 1.428(8) . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C30 H30 0.9300 . ?
C11 H11 0.9300 . ?
Cl5 C58 1.748(8) . ?
Cl6 C58 1.665(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C47 C48 1.347(11) . ?
C47 C46 1.413(10) . ?
C47 H47 0.9300 . ?
C51 C56 1.389(7) . ?
C51 C52 1.418(8) . ?
C51 B1 1.663(8) . ?
C56 C55 1.375(8) . ?
C56 H56 0.9300 . ?
C55 C54 1.357(9) . ?
C55 H55 0.9300 . ?
C33 C38 1.377(8) . ?
C33 C34 1.396(8) . ?
C33 B1 1.679(9) . ?
C52 C53 1.358(8) . ?
C52 H52 0.9300 . ?
C50 C45 1.377(9) . ?
C50 C49 1.407(9) . ?
C50 H50 0.9300 . ?
C38 C37 1.400(9) . ?
C38 H38 0.9300 . ?
C36 C35 1.357(10) . ?
C36 C37 1.376(11) . ?
C36 H36 0.9300 . ?
B1 C45 1.625(8) . ?
B1 C39 1.625(9) . ?
C39 C44 1.395(9) . ?
C39 C40 1.404(8) . ?
C34 C35 1.381(9) . ?
C34 H34 0.9300 . ?
C44 C43 1.376(10) . ?
C44 H44 0.9300 . ?
C53 C54 1.383(8) . ?
C53 H53 0.9300 . ?
C35 H35 0.9300 . ?
C54 H54 0.9300 . ?
C46 C45 1.409(8) . ?
C46 H46 0.9300 . ?
C42 C43 1.370(10) . ?
C42 C41 1.392(10) . ?
C42 H42 0.9300 . ?
C37 H37 0.9300 . ?
C43 H43 0.9300 . ?
C41 C40 1.396(9) . ?
C41 H41 0.9300 . ?
C49 C48 1.405(11) . ?
C49 H49 0.9300 . ?
C48 H48 0.9300 . ?
C40 H40 0.9300 . ?
Cl4 C57 1.686(14) . ?
Cl3 C57 1.738(15) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?

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 98.04(16) . . ?
O2 Fe1 N3 87.37(15) . . ?
O1 Fe1 N3 97.27(16) . . ?
O2 Fe1 N1 102.84(16) . . ?
O1 Fe1 N1 87.04(15) . . ?
N3 Fe1 N1 168.31(15) . . ?
O2 Fe1 N4 162.84(16) . . ?
O1 Fe1 N4 90.72(16) . . ?
N3 Fe1 N4 76.85(16) . . ?
N1 Fe1 N4 92.28(16) . . ?
O2 Fe1 N2 87.46(16) . . ?
O1 Fe1 N2 164.36(16) . . ?
N3 Fe1 N2 97.60(17) . . ?
N1 Fe1 N2 77.44(16) . . ?
N4 Fe1 N2 87.97(16) . . ?
C17 O2 Fe1 131.5(3) . . ?
C23 N3 C24 120.6(4) . . ?
C23 N3 Fe1 125.4(4) . . ?
C24 N3 Fe1 113.8(3) . . ?
C7 N1 C8 119.9(4) . . ?
C7 N1 Fe1 125.2(3) . . ?
C8 N1 Fe1 114.8(3) . . ?
C31 N4 C32 117.7(5) . . ?
C31 N4 Fe1 128.0(4) . . ?
C32 N4 Fe1 113.9(3) . . ?
N2 C16 C12 121.4(5) . . ?
N2 C16 C8 118.6(4) . . ?
C12 C16 C8 120.0(5) . . ?
C15 N2 C16 119.8(4) . . ?
C15 N2 Fe1 126.0(4) . . ?
C16 N2 Fe1 114.0(3) . . ?
C25 C24 C32 119.1(5) . . ?
C25 C24 N3 126.3(5) . . ?
C32 C24 N3 114.6(4) . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 Cl1 120.6(10) . . ?
C3 C4 Cl1 117.5(9) . . ?
C5 C4 Br1 118.8(6) . . ?
C3 C4 Br1 119.8(5) . . ?
Cl1 C4 Br1 8.6(10) . . ?
C23 C22 C21 116.6(5) . . ?
C23 C22 C17 124.5(4) . . ?
C21 C22 C17 118.8(5) . . ?
N3 C23 C22 124.9(5) . . ?
N3 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
O2 C17 C18 119.2(5) . . ?
O2 C17 C22 121.9(5) . . ?
C18 C17 C22 118.9(5) . . ?
C1 C6 C7 123.8(4) . . ?
C1 C6 C5 119.7(5) . . ?
C7 C6 C5 116.5(5) . . ?
C26 C27 C28 119.9(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 Cl2 120.3(9) . . ?
C19 C20 Cl2 118.2(9) . . ?
C21 C20 Br2 121.4(6) . . ?
C19 C20 Br2 117.5(5) . . ?
Cl2 C20 Br2 12.7(6) . . ?
N4 C32 C28 122.0(4) . . ?
N4 C32 C24 117.9(5) . . ?
C28 C32 C24 120.1(5) . . ?
C18 C19 C20 119.5(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C9 C8 N1 126.9(5) . . ?
C9 C8 C16 118.5(5) . . ?
N1 C8 C16 114.6(4) . . ?
C30 C29 C28 122.0(6) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C28 C32 116.2(5) . . ?
C29 C28 C27 124.9(5) . . ?
C32 C28 C27 118.8(5) . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
N4 C31 C30 123.5(6) . . ?
N4 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
O1 C1 C2 119.4(5) . . ?
O1 C1 C6 122.6(5) . . ?
C2 C1 C6 118.0(5) . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C24 C25 C26 121.2(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
N1 C7 C6 125.6(5) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C8 C9 C10 120.9(6) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C3 C2 C1 121.2(6) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C11 C12 C16 119.0(5) . . ?
C11 C12 C13 123.9(5) . . ?
C16 C12 C13 117.1(5) . . ?
N2 C15 C14 122.2(6) . . ?
N2 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C29 C30 C31 118.4(5) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
Cl6 C58 Cl5 112.2(5) . . ?
Cl6 C58 H58A 109.2 . . ?
Cl5 C58 H58A 109.2 . . ?
Cl6 C58 H58B 109.2 . . ?
Cl5 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C48 C47 C46 120.2(7) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C56 C51 C52 114.6(5) . . ?
C56 C51 B1 125.8(5) . . ?
C52 C51 B1 119.6(5) . . ?
C55 C56 C51 122.5(5) . . ?
C55 C56 H56 118.7 . . ?
C51 C56 H56 118.7 . . ?
C54 C55 C56 120.9(6) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C38 C33 C34 114.4(6) . . ?
C38 C33 B1 123.9(5) . . ?
C34 C33 B1 121.6(5) . . ?
C53 C52 C51 122.9(5) . . ?
C53 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C45 C50 C49 124.7(7) . . ?
C45 C50 H50 117.6 . . ?
C49 C50 H50 117.6 . . ?
C33 C38 C37 122.9(7) . . ?
C33 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C35 C36 C37 120.3(7) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C45 B1 C39 111.4(5) . . ?
C45 B1 C51 112.7(4) . . ?
C39 B1 C51 105.1(5) . . ?
C45 B1 C33 105.3(5) . . ?
C39 B1 C33 112.6(4) . . ?
C51 B1 C33 109.9(4) . . ?
C44 C39 C40 114.0(6) . . ?
C44 C39 B1 119.7(5) . . ?
C40 C39 B1 126.3(5) . . ?
C35 C34 C33 124.2(6) . . ?
C35 C34 H34 117.9 . . ?
C33 C34 H34 117.9 . . ?
C43 C44 C39 124.8(6) . . ?
C43 C44 H44 117.6 . . ?
C39 C44 H44 117.6 . . ?
C52 C53 C54 120.0(6) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C36 C35 C34 118.9(7) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C55 C54 C53 119.1(6) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C45 C46 C47 121.6(7) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C50 C45 C46 115.4(6) . . ?
C50 C45 B1 120.8(6) . . ?
C46 C45 B1 123.8(6) . . ?
C43 C42 C41 118.5(7) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C36 C37 C38 119.2(7) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C42 C43 C44 119.9(7) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C42 C41 C40 120.6(7) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C48 C49 C50 116.9(7) . . ?
C48 C49 H49 121.5 . . ?
C50 C49 H49 121.5 . . ?
C47 C48 C49 121.1(7) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C41 C40 C39 122.3(7) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C1 O1 Fe1 134.1(3) . . ?
Cl4 C57 Cl3 115.0(8) . . ?
Cl4 C57 H57A 108.5 . . ?
Cl3 C57 H57A 108.5 . . ?
Cl4 C57 H57B 108.5 . . ?
Cl3 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.863
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_wp126
_database_code_depnum_ccdc_archive 'CCDC 1526772'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Fe(qsal-Cl)(qsal-Br)]PF6'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Br Cl Fe N4 O2, F6 P'
_chemical_formula_sum            'C32 H20 Br Cl F6 Fe N4 O2 P'
_chemical_formula_weight         808.70

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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

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

_cell_length_a                   10.3803(6)
_cell_length_b                   12.5570(7)
_cell_length_c                   23.1729(14)
_cell_angle_alpha                86.246(3)
_cell_angle_beta                 81.312(3)
_cell_angle_gamma                89.492(3)
_cell_volume                     2979.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2729
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.20

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7894
_exptl_absorpt_correction_T_max  0.8520
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26342
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_sigmaI/netI    0.2526
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.89
_diffrn_reflns_theta_max         27.78
_reflns_number_total             13733
_reflns_number_gt                5181
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0145P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13733
_refine_ls_number_parameters     901
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_restrained_S_all      0.764
_refine_ls_shift/su_max          0.006
_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
Fe2 Fe 0.60878(7) 0.80392(6) 0.11981(3) 0.0274(2) Uani 1 1 d . . .
P2 P 1.20336(15) 0.29710(11) 0.11948(6) 0.0302(4) Uani 1 1 d . . .
O3 O 0.4995(3) 0.7009(2) 0.09974(14) 0.0339(9) Uani 1 1 d . . .
O4 O 0.4789(3) 0.9038(2) 0.13918(14) 0.0300(9) Uani 1 1 d . . .
N5 N 0.6348(4) 0.8797(3) 0.04326(16) 0.0256(10) Uani 1 1 d . . .
N7 N 0.5886(4) 0.7302(3) 0.19652(17) 0.0256(10) Uani 1 1 d . . .
N6 N 0.7343(4) 0.9068(3) 0.13793(17) 0.0268(11) Uani 1 1 d . . .
C49 C 0.4044(5) 0.9105(4) 0.1901(2) 0.0284(13) Uani 1 1 d . D .
C40 C 0.7296(5) 0.9614(4) 0.0384(2) 0.0264(13) Uani 1 1 d . . .
N8 N 0.7563(4) 0.7071(3) 0.10286(18) 0.0271(11) Uani 1 1 d . . .
C56 C 0.6832(5) 0.6486(4) 0.2015(2) 0.0273(13) Uani 1 1 d . . .
C33 C 0.4531(5) 0.6987(4) 0.0500(2) 0.0302(14) Uani 1 1 d . C .
C48 C 0.7809(5) 0.9745(3) 0.0907(2) 0.0230(12) Uani 1 1 d . . .
C47 C 0.7798(5) 0.9178(4) 0.1882(2) 0.0282(13) Uani 1 1 d . . .
H47 H 0.7480 0.8711 0.2211 0.034 Uiso 1 1 calc R . .
C38 C 0.4770(5) 0.7786(4) 0.0038(2) 0.0277(13) Uani 1 1 d . . .
C62 C 0.9414(5) 0.6298(4) 0.0485(2) 0.0331(14) Uani 1 1 d . . .
H62 H 0.9970 0.6278 0.0120 0.040 Uiso 1 1 calc R . .
C51 C 0.2344(5) 1.0094(4) 0.2460(2) 0.0358(14) Uani 1 1 d . D .
H51 H 0.1760 1.0682 0.2487 0.043 Uiso 1 1 calc R . .
C63 C 0.8373(5) 0.6993(4) 0.0541(2) 0.0290(14) Uani 1 1 d . . .
H63 H 0.8235 0.7439 0.0209 0.035 Uiso 1 1 calc R . .
C36 C 0.3444(5) 0.6822(5) -0.0521(2) 0.0417(15) Uani 1 1 d D . .
C34 C 0.3742(5) 0.6120(4) 0.0431(2) 0.0420(16) Uani 1 1 d . . .
H34 H 0.3569 0.5585 0.0741 0.050 Uiso 1 1 calc R C .
C55 C 0.4997(5) 0.7508(4) 0.2396(2) 0.0322(14) Uani 1 1 d . . .
H55 H 0.4943 0.7054 0.2743 0.039 Uiso 1 1 calc R . .
C39 C 0.5667(5) 0.8638(4) 0.0029(2) 0.0266(13) Uani 1 1 d . . .
H39 H 0.5771 0.9131 -0.0304 0.032 Uiso 1 1 calc R . .
C37 C 0.4193(5) 0.7683(4) -0.0471(2) 0.0346(14) Uani 1 1 d . C .
H37 H 0.4331 0.8221 -0.0782 0.041 Uiso 1 1 calc R . .
C54 C 0.4090(5) 0.8367(4) 0.2390(2) 0.0269(13) Uani 1 1 d . . .
C52 C 0.2354(5) 0.9342(4) 0.2942(2) 0.0342(14) Uani 1 1 d D . .
C53 C 0.3220(5) 0.8516(4) 0.2907(2) 0.0317(14) Uani 1 1 d . D .
H53 H 0.3238 0.8032 0.3239 0.038 Uiso 1 1 calc R . .
C44 C 0.8739(5) 1.0543(4) 0.0935(2) 0.0306(14) Uani 1 1 d . . .
C46 C 0.8708(5) 0.9936(4) 0.1944(2) 0.0351(15) Uani 1 1 d . . .
H46 H 0.9001 0.9983 0.2310 0.042 Uiso 1 1 calc R . .
C43 C 0.9176(5) 1.1190(4) 0.0428(2) 0.0410(16) Uani 1 1 d . . .
H43 H 0.9816 1.1724 0.0434 0.049 Uiso 1 1 calc R . .
C57 C 0.6962(6) 0.5809(4) 0.2492(2) 0.0385(15) Uani 1 1 d . . .
H57 H 0.6353 0.5837 0.2841 0.046 Uiso 1 1 calc R . .
C50 C 0.3185(5) 0.9963(4) 0.1954(2) 0.0352(14) Uani 1 1 d . . .
H50 H 0.3184 1.0472 0.1632 0.042 Uiso 1 1 calc R D .
C61 C 0.9649(5) 0.5644(4) 0.0947(2) 0.0319(14) Uani 1 1 d . . .
H61 H 1.0376 0.5175 0.0914 0.038 Uiso 1 1 calc R . .
C42 C 0.8685(5) 1.1050(4) -0.0066(2) 0.0390(16) Uani 1 1 d . . .
H42 H 0.8975 1.1506 -0.0403 0.047 Uiso 1 1 calc R . .
C41 C 0.7765(5) 1.0261(4) -0.0105(2) 0.0357(15) Uani 1 1 d . . .
H41 H 0.7464 1.0173 -0.0467 0.043 Uiso 1 1 calc R . .
C64 C 0.7753(5) 0.6398(4) 0.1504(2) 0.0283(13) Uani 1 1 d . . .
C60 C 0.8786(5) 0.5679(4) 0.1476(2) 0.0303(14) Uani 1 1 d . . .
C45 C 0.9188(5) 1.0613(4) 0.1486(2) 0.0383(15) Uani 1 1 d . . .
H45 H 0.9819 1.1134 0.1530 0.046 Uiso 1 1 calc R . .
C58 C 0.7988(6) 0.5081(4) 0.2465(2) 0.0411(16) Uani 1 1 d . . .
H58 H 0.8054 0.4612 0.2798 0.049 Uiso 1 1 calc R . .
C59 C 0.8889(6) 0.5016(4) 0.1987(2) 0.0378(15) Uani 1 1 d . . .
H59 H 0.9592 0.4527 0.1990 0.045 Uiso 1 1 calc R . .
C35 C 0.3218(5) 0.6019(4) -0.0062(2) 0.0451(16) Uani 1 1 d . C .
H35 H 0.2702 0.5413 -0.0099 0.054 Uiso 1 1 calc R . .
Fe1 Fe 0.19286(7) 0.38230(5) 0.38106(3) 0.0266(2) Uani 1 1 d . . .
P1 P 0.29420(15) 0.17897(11) 0.62097(6) 0.0333(4) Uani 1 1 d . . .
N1 N 0.0926(4) 0.3661(3) 0.45867(16) 0.0230(10) Uani 1 1 d . . .
N2 N 0.0566(4) 0.2919(3) 0.36102(18) 0.0286(11) Uani 1 1 d . . .
N3 N 0.2973(4) 0.3843(3) 0.30415(17) 0.0277(11) Uani 1 1 d . . .
C6 C 0.2251(5) 0.4850(4) 0.5025(2) 0.0212(12) Uani 1 1 d . . .
C19 C 0.0360(5) 0.7203(4) 0.2635(2) 0.0370(15) Uani 1 1 d . B .
H19 H -0.0223 0.7789 0.2622 0.044 Uiso 1 1 calc R . .
O2 O 0.0934(3) 0.5005(2) 0.36428(13) 0.0291(9) Uani 1 1 d . . .
C14 C -0.0647(5) 0.1993(4) 0.2999(2) 0.0370(15) Uani 1 1 d . . .
H14 H -0.0763 0.1828 0.2616 0.044 Uiso 1 1 calc R . .
C23 C 0.2961(5) 0.4609(4) 0.2642(2) 0.0289(13) Uani 1 1 d . B .
H23 H 0.3586 0.4578 0.2299 0.035 Uiso 1 1 calc R . .
F5 F 0.2914(3) 0.0627(2) 0.60082(17) 0.0784(12) Uani 1 1 d . . .
F1 F 0.1732(4) 0.2068(3) 0.58881(15) 0.0817(12) Uani 1 1 d . . .
C21 C 0.2159(5) 0.6200(4) 0.2169(2) 0.0307(14) Uani 1 1 d . B .
H21 H 0.2806 0.6105 0.1840 0.037 Uiso 1 1 calc R . .
C20 C 0.1299(6) 0.7014(4) 0.2154(2) 0.0324(14) Uani 1 1 d D . .
F3 F 0.4112(4) 0.1525(3) 0.65380(19) 0.1081(16) Uani 1 1 d . . .
C5 C 0.2410(5) 0.5271(4) 0.5563(2) 0.0266(13) Uani 1 1 d . A .
H5 H 0.1817 0.5084 0.5908 0.032 Uiso 1 1 calc R . .
C2 C 0.4129(5) 0.5866(4) 0.4557(2) 0.0305(14) Uani 1 1 d . . .
H2 H 0.4690 0.6109 0.4212 0.037 Uiso 1 1 calc R . .
C1 C 0.3178(5) 0.5110(4) 0.4524(2) 0.0268(13) Uani 1 1 d . . .
C4 C 0.3413(5) 0.5942(4) 0.5580(2) 0.0309(13) Uani 1 1 d D . .
C7 C 0.1185(5) 0.4146(4) 0.5037(2) 0.0267(13) Uani 1 1 d . . .
H7 H 0.0621 0.4018 0.5398 0.032 Uiso 1 1 calc R . .
N4 N 0.2918(4) 0.2500(3) 0.39428(18) 0.0275(11) Uani 1 1 d . . .
C17 C 0.1126(5) 0.5649(4) 0.3159(2) 0.0293(13) Uani 1 1 d . B .
C24 C 0.3811(5) 0.2939(4) 0.2957(2) 0.0292(13) Uani 1 1 d . . .
C16 C -0.0305(5) 0.2562(4) 0.4088(2) 0.0271(13) Uani 1 1 d . . .
C15 C 0.0381(5) 0.2647(4) 0.3079(2) 0.0325(14) Uani 1 1 d . . .
H15 H 0.0969 0.2909 0.2746 0.039 Uiso 1 1 calc R . .
C28 C 0.4471(5) 0.1286(4) 0.3446(2) 0.0317(14) Uani 1 1 d . . .
C3 C 0.4268(5) 0.6267(4) 0.5084(2) 0.0340(14) Uani 1 1 d . A .
H3 H 0.4944 0.6761 0.5105 0.041 Uiso 1 1 calc R . .
C22 C 0.2098(5) 0.5489(4) 0.2671(2) 0.0266(13) Uani 1 1 d . . .
C26 C 0.5379(5) 0.1775(4) 0.2459(2) 0.0394(15) Uani 1 1 d . . .
H26 H 0.5957 0.1629 0.2114 0.047 Uiso 1 1 calc R . .
C8 C -0.0115(5) 0.2932(4) 0.4631(2) 0.0237(12) Uani 1 1 d . . .
C31 C 0.2863(5) 0.1877(4) 0.4427(2) 0.0339(14) Uani 1 1 d . . .
H31 H 0.2303 0.2069 0.4768 0.041 Uiso 1 1 calc R . .
C10 C -0.1965(6) 0.1872(4) 0.5085(2) 0.0434(16) Uani 1 1 d . . .
H10 H -0.2527 0.1632 0.5430 0.052 Uiso 1 1 calc R . .
C12 C -0.1323(5) 0.1862(4) 0.4042(2) 0.0343(14) Uani 1 1 d . . .
C18 C 0.0299(5) 0.6528(4) 0.3124(2) 0.0297(13) Uani 1 1 d . . .
H18 H -0.0330 0.6661 0.3454 0.036 Uiso 1 1 calc R B .
C27 C 0.5298(5) 0.1070(4) 0.2926(3) 0.0399(15) Uani 1 1 d . . .
H27 H 0.5796 0.0432 0.2906 0.048 Uiso 1 1 calc R . .
C29 C 0.4369(5) 0.0629(4) 0.3976(2) 0.0386(15) Uani 1 1 d . . .
H29 H 0.4839 -0.0022 0.3990 0.046 Uiso 1 1 calc R . .
C32 C 0.3728(5) 0.2223(4) 0.3452(2) 0.0295(13) Uani 1 1 d . . .
C9 C -0.0937(5) 0.2577(4) 0.5127(2) 0.0350(14) Uani 1 1 d . . .
H9 H -0.0814 0.2806 0.5497 0.042 Uiso 1 1 calc R . .
C11 C -0.2171(6) 0.1527(4) 0.4559(3) 0.0414(16) Uani 1 1 d . . .
H11 H -0.2880 0.1064 0.4540 0.050 Uiso 1 1 calc R . .
F6 F 0.2959(4) 0.2948(3) 0.64090(19) 0.0995(14) Uani 1 1 d . . .
F2 F 0.1950(4) 0.1497(4) 0.67725(16) 0.1124(16) Uani 1 1 d . . .
C25 C 0.4636(5) 0.2720(4) 0.2462(2) 0.0379(15) Uani 1 1 d . . .
H25 H 0.4708 0.3199 0.2123 0.046 Uiso 1 1 calc R . .
C13 C -0.1487(6) 0.1588(4) 0.3471(2) 0.0406(16) Uani 1 1 d . . .
H13 H -0.2176 0.1128 0.3419 0.049 Uiso 1 1 calc R . .
C30 C 0.3605(5) 0.0939(4) 0.4456(3) 0.0391(15) Uani 1 1 d . . .
H30 H 0.3565 0.0523 0.4816 0.047 Uiso 1 1 calc R . .
F4 F 0.3875(4) 0.2099(3) 0.56483(16) 0.1135(17) Uani 1 1 d . . .
O1 O 0.3196(3) 0.4679(2) 0.40182(14) 0.0300(9) Uani 1 1 d . . .
F12 F 1.2075(3) 0.1890(2) 0.08638(11) 0.0402(8) Uani 1 1 d . . .
F11 F 1.1962(3) 0.4043(2) 0.15274(13) 0.0509(9) Uani 1 1 d . . .
F9 F 1.0614(3) 0.3168(2) 0.10456(15) 0.0589(10) Uani 1 1 d . . .
F8 F 1.2604(3) 0.3606(2) 0.06027(13) 0.0662(11) Uani 1 1 d . . .
F10 F 1.1440(3) 0.2327(2) 0.17832(12) 0.0600(10) Uani 1 1 d . . .
F7 F 1.3446(3) 0.2744(3) 0.13426(14) 0.0634(10) Uani 1 1 d . . .
Cl1 Cl 0.3673(10) 0.6464(7) 0.6230(3) 0.157(4) Uani 0.50 1 d PD A 1
Cl2 Cl 0.1241(11) 0.7895(7) 0.1535(4) 0.122(4) Uani 0.50 1 d PD B 1
Br1 Br 0.37160(17) 0.64073(12) 0.62943(8) 0.0227(4) Uani 0.50 1 d PD A 2
Br2 Br 0.1364(2) 0.78924(16) 0.14742(12) 0.0327(5) Uani 0.50 1 d PD B 2
Cl3 Cl 0.2708(10) 0.6745(8) -0.1149(4) 0.179(5) Uani 0.50 1 d PD C 1
Br3 Br 0.27300(19) 0.66492(15) -0.11943(8) 0.0362(5) Uani 0.50 1 d PD C 2
Br4 Br 0.1163(4) 0.9532(2) 0.36165(15) 0.0400(9) Uani 0.50 1 d PD D 2
Cl4 Cl 0.1272(11) 0.9510(9) 0.3569(4) 0.088(4) Uani 0.50 1 d PD D 1


_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
Fe2 O3 1.855(3) . ?
Fe2 O4 1.858(3) . ?
Fe2 N7 1.933(4) . ?
Fe2 N5 1.940(4) . ?
Fe2 N6 1.952(4) . ?
Fe2 N8 1.956(4) . ?
P2 F7 1.575(3) . ?
P2 F9 1.577(3) . ?
P2 F8 1.578(3) . ?
P2 F10 1.583(3) . ?
P2 F11 1.590(3) . ?
P2 F12 1.600(3) . ?
O3 C33 1.318(5) . ?
O4 C49 1.316(6) . ?
N5 C39 1.281(5) . ?
N5 C40 1.415(5) . ?
N7 C55 1.291(6) . ?
N7 C56 1.424(6) . ?
N6 C47 1.337(5) . ?
N6 C48 1.371(5) . ?
C49 C50 1.393(7) . ?
C49 C54 1.422(6) . ?
C40 C41 1.379(6) . ?
C40 C48 1.415(6) . ?
N8 C63 1.311(6) . ?
N8 C64 1.380(5) . ?
C56 C57 1.372(6) . ?
C56 C64 1.416(7) . ?
C33 C34 1.400(6) . ?
C33 C38 1.414(6) . ?
C48 C44 1.409(6) . ?
C47 C46 1.376(6) . ?
C47 H47 0.9500 . ?
C38 C37 1.415(6) . ?
C38 C39 1.422(6) . ?
C62 C61 1.358(6) . ?
C62 C63 1.379(6) . ?
C62 H62 0.9500 . ?
C51 C50 1.369(7) . ?
C51 C52 1.417(6) . ?
C51 H51 0.9500 . ?
C63 H63 0.9500 . ?
C36 C37 1.358(6) . ?
C36 C35 1.412(7) . ?
C36 Cl3 1.752(7) . ?
C36 Br3 1.851(5) . ?
C34 C35 1.350(7) . ?
C34 H34 0.9500 . ?
C55 C54 1.426(7) . ?
C55 H55 0.9500 . ?
C39 H39 0.9500 . ?
C37 H37 0.9500 . ?
C54 C53 1.410(7) . ?
C52 C53 1.365(6) . ?
C52 Cl4 1.719(8) . ?
C52 Br4 1.867(6) . ?
C53 H53 0.9500 . ?
C44 C43 1.403(6) . ?
C44 C45 1.432(6) . ?
C46 C45 1.352(6) . ?
C46 H46 0.9500 . ?
C43 C42 1.343(6) . ?
C43 H43 0.9500 . ?
C57 C58 1.395(7) . ?
C57 H57 0.9500 . ?
C50 H50 0.9500 . ?
C61 C60 1.409(7) . ?
C61 H61 0.9500 . ?
C42 C41 1.398(6) . ?
C42 H42 0.9500 . ?
C41 H41 0.9500 . ?
C64 C60 1.392(7) . ?
C60 C59 1.418(6) . ?
C45 H45 0.9500 . ?
C58 C59 1.344(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C35 H35 0.9500 . ?
Fe1 O1 1.844(3) . ?
Fe1 O2 1.855(3) . ?
Fe1 N1 1.936(4) . ?
Fe1 N3 1.940(4) . ?
Fe1 N2 1.950(4) . ?
Fe1 N4 1.976(4) . ?
P1 F4 1.530(4) . ?
P1 F3 1.550(3) . ?
P1 F6 1.556(3) . ?
P1 F2 1.561(4) . ?
P1 F5 1.563(3) . ?
P1 F1 1.580(3) . ?
N1 C7 1.305(5) . ?
N1 C8 1.411(5) . ?
N2 C15 1.340(6) . ?
N2 C16 1.373(6) . ?
N3 C23 1.291(5) . ?
N3 C24 1.429(6) . ?
C6 C1 1.413(6) . ?
C6 C5 1.420(6) . ?
C6 C7 1.418(6) . ?
C19 C18 1.364(6) . ?
C19 C20 1.396(7) . ?
C19 H19 0.9500 . ?
O2 C17 1.329(5) . ?
C14 C13 1.364(7) . ?
C14 C15 1.394(6) . ?
C14 H14 0.9500 . ?
C23 C22 1.415(6) . ?
C23 H23 0.9500 . ?
C21 C20 1.353(6) . ?
C21 C22 1.414(6) . ?
C21 H21 0.9500 . ?
C20 Cl2 1.761(7) . ?
C20 Br2 1.856(5) . ?
C5 C4 1.352(6) . ?
C5 H5 0.9500 . ?
C2 C3 1.379(6) . ?
C2 C1 1.389(6) . ?
C2 H2 0.9500 . ?
C1 O1 1.320(5) . ?
C4 C3 1.384(6) . ?
C4 Cl1 1.738(7) . ?
C4 Br1 1.861(5) . ?
C7 H7 0.9500 . ?
N4 C31 1.320(5) . ?
N4 C32 1.370(6) . ?
C17 C18 1.398(6) . ?
C17 C22 1.420(7) . ?
C24 C25 1.366(7) . ?
C24 C32 1.404(6) . ?
C16 C12 1.401(6) . ?
C16 C8 1.412(6) . ?
C15 H15 0.9500 . ?
C28 C32 1.400(6) . ?
C28 C27 1.409(7) . ?
C28 C29 1.426(7) . ?
C3 H3 0.9500 . ?
C26 C27 1.346(7) . ?
C26 C25 1.410(7) . ?
C26 H26 0.9500 . ?
C8 C9 1.374(6) . ?
C31 C30 1.404(6) . ?
C31 H31 0.9500 . ?
C10 C11 1.368(7) . ?
C10 C9 1.410(6) . ?
C10 H10 0.9500 . ?
C12 C11 1.417(7) . ?
C12 C13 1.423(7) . ?
C18 H18 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.342(7) . ?
C29 H29 0.9500 . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C30 H30 0.9500 . ?

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
O3 Fe2 O4 95.94(14) . . ?
O3 Fe2 N7 86.69(15) . . ?
O4 Fe2 N7 95.27(17) . . ?
O3 Fe2 N5 95.08(15) . . ?
O4 Fe2 N5 85.44(15) . . ?
N7 Fe2 N5 178.02(17) . . ?
O3 Fe2 N6 175.88(17) . . ?
O4 Fe2 N6 88.01(16) . . ?
N7 Fe2 N6 94.16(16) . . ?
N5 Fe2 N6 84.01(16) . . ?
O3 Fe2 N8 89.33(15) . . ?
O4 Fe2 N8 174.61(15) . . ?
N7 Fe2 N8 83.89(18) . . ?
N5 Fe2 N8 95.24(17) . . ?
N6 Fe2 N8 86.75(16) . . ?
F7 P2 F9 178.60(19) . . ?
F7 P2 F8 91.13(19) . . ?
F9 P2 F8 89.46(19) . . ?
F7 P2 F10 89.74(18) . . ?
F9 P2 F10 89.66(19) . . ?
F8 P2 F10 178.95(19) . . ?
F7 P2 F11 90.64(18) . . ?
F9 P2 F11 90.63(17) . . ?
F8 P2 F11 90.42(17) . . ?
F10 P2 F11 90.16(18) . . ?
F7 P2 F12 90.33(18) . . ?
F9 P2 F12 88.40(17) . . ?
F8 P2 F12 90.15(17) . . ?
F10 P2 F12 89.25(16) . . ?
F11 P2 F12 178.9(2) . . ?
C33 O3 Fe2 126.5(3) . . ?
C49 O4 Fe2 127.1(3) . . ?
C39 N5 C40 123.1(4) . . ?
C39 N5 Fe2 124.0(3) . . ?
C40 N5 Fe2 112.7(3) . . ?
C55 N7 C56 122.2(4) . . ?
C55 N7 Fe2 124.8(4) . . ?
C56 N7 Fe2 113.0(3) . . ?
C47 N6 C48 118.1(4) . . ?
C47 N6 Fe2 129.2(3) . . ?
C48 N6 Fe2 112.6(3) . . ?
O4 C49 C50 116.9(5) . . ?
O4 C49 C54 123.7(5) . . ?
C50 C49 C54 119.4(5) . . ?
C41 C40 N5 127.7(4) . . ?
C41 C40 C48 118.3(5) . . ?
N5 C40 C48 114.0(4) . . ?
C63 N8 C64 117.7(5) . . ?
C63 N8 Fe2 129.2(3) . . ?
C64 N8 Fe2 113.1(4) . . ?
C57 C56 C64 117.6(5) . . ?
C57 C56 N7 128.2(5) . . ?
C64 C56 N7 114.1(4) . . ?
O3 C33 C34 117.5(4) . . ?
O3 C33 C38 124.1(5) . . ?
C34 C33 C38 118.4(5) . . ?
N6 C48 C44 122.4(4) . . ?
N6 C48 C40 116.6(4) . . ?
C44 C48 C40 121.0(4) . . ?
N6 C47 C46 122.9(4) . . ?
N6 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C33 C38 C37 118.7(5) . . ?
C33 C38 C39 123.5(4) . . ?
C37 C38 C39 117.4(4) . . ?
C61 C62 C63 120.4(5) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C50 C51 C52 119.2(5) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
N8 C63 C62 123.5(5) . . ?
N8 C63 H63 118.2 . . ?
C62 C63 H63 118.2 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 Cl3 119.3(5) . . ?
C35 C36 Cl3 120.3(5) . . ?
C37 C36 Br3 121.3(4) . . ?
C35 C36 Br3 118.2(4) . . ?
Cl3 C36 Br3 4.1(4) . . ?
C35 C34 C33 122.3(5) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
N7 C55 C54 125.0(5) . . ?
N7 C55 H55 117.5 . . ?
C54 C55 H55 117.5 . . ?
N5 C39 C38 125.4(4) . . ?
N5 C39 H39 117.3 . . ?
C38 C39 H39 117.3 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C53 C54 C49 118.2(5) . . ?
C53 C54 C55 117.9(5) . . ?
C49 C54 C55 123.9(5) . . ?
C53 C52 C51 120.1(5) . . ?
C53 C52 Cl4 121.4(6) . . ?
C51 C52 Cl4 118.5(6) . . ?
C53 C52 Br4 122.1(4) . . ?
C51 C52 Br4 117.8(4) . . ?
Cl4 C52 Br4 0.8(6) . . ?
C52 C53 C54 121.4(5) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C43 C44 C48 118.6(5) . . ?
C43 C44 C45 124.8(5) . . ?
C48 C44 C45 116.5(4) . . ?
C45 C46 C47 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C42 C43 C44 119.6(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C56 C57 C58 120.0(5) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C51 C50 C49 121.7(5) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C62 C61 C60 118.2(5) . . ?
C62 C61 H61 120.9 . . ?
C60 C61 H61 120.9 . . ?
C43 C42 C41 122.9(5) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C40 C41 C42 119.5(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
N8 C64 C60 121.7(5) . . ?
N8 C64 C56 115.8(5) . . ?
C60 C64 C56 122.5(5) . . ?
C64 C60 C61 118.5(5) . . ?
C64 C60 C59 117.4(5) . . ?
C61 C60 C59 124.1(5) . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C59 C58 C57 122.6(5) . . ?
C59 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
C58 C59 C60 119.8(5) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C34 C35 C36 119.3(5) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
O1 Fe1 O2 91.27(14) . . ?
O1 Fe1 N1 95.35(15) . . ?
O2 Fe1 N1 89.65(15) . . ?
O1 Fe1 N3 86.68(15) . . ?
O2 Fe1 N3 95.33(16) . . ?
N1 Fe1 N3 174.59(17) . . ?
O1 Fe1 N2 178.63(17) . . ?
O2 Fe1 N2 88.64(15) . . ?
N1 Fe1 N2 83.29(17) . . ?
N3 Fe1 N2 94.69(17) . . ?
O1 Fe1 N4 93.00(15) . . ?
O2 Fe1 N4 175.25(15) . . ?
N1 Fe1 N4 92.03(17) . . ?
N3 Fe1 N4 82.84(18) . . ?
N2 Fe1 N4 87.15(16) . . ?
F4 P1 F3 90.5(3) . . ?
F4 P1 F6 91.3(2) . . ?
F3 P1 F6 88.7(2) . . ?
F4 P1 F2 177.9(3) . . ?
F3 P1 F2 91.5(2) . . ?
F6 P1 F2 88.1(3) . . ?
F4 P1 F5 88.8(2) . . ?
F3 P1 F5 91.7(2) . . ?
F6 P1 F5 179.5(2) . . ?
F2 P1 F5 91.8(2) . . ?
F4 P1 F1 90.6(2) . . ?
F3 P1 F1 178.7(2) . . ?
F6 P1 F1 90.5(2) . . ?
F2 P1 F1 87.4(2) . . ?
F5 P1 F1 89.0(2) . . ?
C7 N1 C8 121.9(4) . . ?
C7 N1 Fe1 124.6(3) . . ?
C8 N1 Fe1 113.5(3) . . ?
C15 N2 C16 118.8(4) . . ?
C15 N2 Fe1 128.2(4) . . ?
C16 N2 Fe1 113.0(3) . . ?
C23 N3 C24 122.0(5) . . ?
C23 N3 Fe1 124.2(4) . . ?
C24 N3 Fe1 113.8(3) . . ?
C1 C6 C5 119.0(4) . . ?
C1 C6 C7 124.4(4) . . ?
C5 C6 C7 116.5(4) . . ?
C18 C19 C20 118.5(5) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C17 O2 Fe1 126.3(3) . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N3 C23 C22 125.6(5) . . ?
N3 C23 H23 117.2 . . ?
C22 C23 H23 117.2 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 Cl2 123.7(6) . . ?
C19 C20 Cl2 114.7(6) . . ?
C21 C20 Br2 119.0(4) . . ?
C19 C20 Br2 119.3(4) . . ?
Cl2 C20 Br2 4.7(5) . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
O1 C1 C2 117.2(5) . . ?
O1 C1 C6 123.8(4) . . ?
C2 C1 C6 119.0(5) . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 Cl1 121.4(5) . . ?
C3 C4 Cl1 116.5(5) . . ?
C5 C4 Br1 119.7(4) . . ?
C3 C4 Br1 118.1(4) . . ?
Cl1 C4 Br1 3.9(4) . . ?
N1 C7 C6 124.4(5) . . ?
N1 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
C31 N4 C32 118.8(5) . . ?
C31 N4 Fe1 128.2(4) . . ?
C32 N4 Fe1 113.0(3) . . ?
O2 C17 C18 117.8(5) . . ?
O2 C17 C22 124.2(5) . . ?
C18 C17 C22 118.0(4) . . ?
C25 C24 C32 119.3(5) . . ?
C25 C24 N3 127.3(5) . . ?
C32 C24 N3 113.3(5) . . ?
N2 C16 C12 122.0(5) . . ?
N2 C16 C8 116.4(4) . . ?
C12 C16 C8 121.6(5) . . ?
N2 C15 C14 122.0(5) . . ?
N2 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C32 C28 C27 118.5(5) . . ?
C32 C28 C29 117.3(5) . . ?
C27 C28 C29 124.3(5) . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C21 C22 C23 117.4(5) . . ?
C21 C22 C17 118.8(5) . . ?
C23 C22 C17 123.6(4) . . ?
C27 C26 C25 122.3(5) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C9 C8 N1 127.8(5) . . ?
C9 C8 C16 118.8(5) . . ?
N1 C8 C16 113.3(4) . . ?
N4 C31 C30 122.2(5) . . ?
N4 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C16 C12 C11 118.3(5) . . ?
C16 C12 C13 117.5(5) . . ?
C11 C12 C13 124.1(5) . . ?
C19 C18 C17 122.6(5) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C26 C27 C28 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
N4 C32 C28 122.1(5) . . ?
N4 C32 C24 116.8(5) . . ?
C28 C32 C24 121.1(5) . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C24 C25 C26 119.2(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C29 C30 C31 120.1(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C1 O1 Fe1 126.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.112
_exptl_crystal_recrystallization_method 'Layered diffusion'
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# 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_wp127100
_database_code_depnum_ccdc_archive 'CCDC 1526773'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Fe(qsal-Cl)(qsal-Br)]BPh4'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H20 Br Cl Fe N4 O2, C24 H20 B, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H44 B Br Cl5 Fe N4 O2'
_chemical_formula_weight         1152.79

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'
B B 0.0013 0.0007 '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'
Br Br -0.2901 2.4595 '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'

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

_cell_length_a                   13.5484(8)
_cell_length_b                   13.5845(6)
_cell_length_c                   16.3212(10)
_cell_angle_alpha                97.290(4)
_cell_angle_beta                 112.892(5)
_cell_angle_gamma                109.908(5)
_cell_volume                     2482.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    5670
_cell_measurement_theta_min      2.4909
_cell_measurement_theta_max      30.4927

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1174
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3389
_diffrn_standards_number         25869
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25868
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         30.56
_reflns_number_total             13308
_reflns_number_gt                9291
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'

_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)+(0.0496P)²+1.6164P] 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         13308
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.005
_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 0.16699(3) 0.45539(3) 0.37248(2) 0.01602(9) Uani 1 1 d . . .
Cl1 Cl 0.0981(19) 0.9243(17) 0.5861(15) 0.032(3) Uani 0.50 1 d P A 1
Cl5 Cl -0.20973(7) 0.32093(6) 0.05867(5) 0.03043(17) Uani 1 1 d . . .
Cl6 Cl -0.26875(7) 0.50505(6) 0.03181(6) 0.03609(18) Uani 1 1 d . . .
O2 O 0.18669(16) 0.37921(14) 0.46189(12) 0.0194(4) Uani 1 1 d . . .
O1 O 0.25890(15) 0.59644(14) 0.45821(13) 0.0212(4) Uani 1 1 d . . .
N3 N 0.31079(18) 0.46551(16) 0.36602(14) 0.0157(4) Uani 1 1 d . . .
N2 N 0.06262(19) 0.30879(17) 0.27969(14) 0.0177(4) Uani 1 1 d . . .
N1 N 0.01955(18) 0.44873(17) 0.36917(14) 0.0171(4) Uani 1 1 d . . .
N4 N 0.14797(18) 0.52461(17) 0.27084(14) 0.0167(4) Uani 1 1 d . . .
C24 C 0.3405(2) 0.53382(19) 0.31272(17) 0.0154(5) Uani 1 1 d . . .
C26 C 0.4571(2) 0.6371(2) 0.24744(19) 0.0211(5) Uani 1 1 d . . .
H26 H 0.5283 0.6636 0.2445 0.025 Uiso 1 1 calc R . .
C13 C -0.1039(3) 0.0976(2) 0.16653(19) 0.0257(6) Uani 1 1 d . . .
H13 H -0.1586 0.0267 0.1288 0.031 Uiso 1 1 calc R . .
C16 C -0.0525(2) 0.2733(2) 0.26485(18) 0.0194(5) Uani 1 1 d . . .
C51 C 0.2226(2) 0.2272(2) 0.06218(17) 0.0181(5) Uani 1 1 d . . .
C32 C 0.2487(2) 0.5620(2) 0.26058(17) 0.0163(5) Uani 1 1 d . . .
C2 C 0.3030(3) 0.7730(2) 0.53791(19) 0.0245(6) Uani 1 1 d . . .
H2 H 0.3823 0.7936 0.5532 0.029 Uiso 1 1 calc R . .
C22 C 0.3450(2) 0.3402(2) 0.45330(18) 0.0192(5) Uani 1 1 d . . .
C8 C -0.0798(2) 0.3473(2) 0.31075(17) 0.0184(5) Uani 1 1 d . . .
C33 C 0.3651(2) 0.1847(2) 0.00125(19) 0.0201(5) Uani 1 1 d . . .
C6 C 0.0999(2) 0.6357(2) 0.46368(18) 0.0204(5) Uani 1 1 d . . .
C27 C 0.3679(2) 0.6623(2) 0.19481(19) 0.0215(6) Uani 1 1 d . . .
H27 H 0.3781 0.7045 0.1556 0.026 Uiso 1 1 calc R . .
C28 C 0.2608(2) 0.6246(2) 0.19974(18) 0.0193(5) Uani 1 1 d . . .
C3 C 0.2696(3) 0.8496(2) 0.5676(2) 0.0271(6) Uani 1 1 d . A .
H3 H 0.3259 0.9210 0.6022 0.033 Uiso 1 1 calc R . .
C44 C 0.3131(2) 0.1269(2) 0.22144(19) 0.0250(6) Uani 1 1 d . . .
H44 H 0.3052 0.1896 0.2419 0.030 Uiso 1 1 calc R . .
C52 C 0.1149(2) 0.1346(2) 0.00284(18) 0.0213(6) Uani 1 1 d . . .
H52 H 0.1177 0.0686 -0.0165 0.026 Uiso 1 1 calc R . .
C49 C 0.6017(3) 0.5131(2) 0.1872(2) 0.0285(7) Uani 1 1 d . . .
H49 H 0.6240 0.5691 0.1617 0.034 Uiso 1 1 calc R . .
C4 C 0.1515(3) 0.8202(2) 0.54573(19) 0.0238(6) Uani 1 1 d . . .
C15 C 0.0919(2) 0.2410(2) 0.23892(18) 0.0219(6) Uani 1 1 d . . .
H15 H 0.1694 0.2656 0.2477 0.026 Uiso 1 1 calc R . .
C53 C 0.0056(2) 0.1372(2) -0.02796(18) 0.0219(6) Uani 1 1 d . . .
H53 H -0.0630 0.0746 -0.0683 0.026 Uiso 1 1 calc R . .
C1 C 0.2204(2) 0.6641(2) 0.48508(18) 0.0205(5) Uani 1 1 d . . .
B1 B 0.3465(3) 0.2130(2) 0.0936(2) 0.0186(6) Uani 1 1 d . . .
C30 C 0.0623(2) 0.6041(2) 0.15614(19) 0.0240(6) Uani 1 1 d . . .
H30 H -0.0029 0.6159 0.1206 0.029 Uiso 1 1 calc R . .
C14 C 0.0110(3) 0.1337(2) 0.18313(19) 0.0248(6) Uani 1 1 d . . .
H14 H 0.0355 0.0873 0.1575 0.030 Uiso 1 1 calc R . .
C18 C 0.2297(2) 0.2448(2) 0.52440(19) 0.0228(6) Uani 1 1 d . . .
H18 H 0.1692 0.2326 0.5410 0.027 Uiso 1 1 calc R . .
C17 C 0.2526(2) 0.3246(2) 0.47817(17) 0.0179(5) Uani 1 1 d . . .
C34 C 0.4547(2) 0.1526(2) 0.0051(2) 0.0238(6) Uani 1 1 d . . .
H34 H 0.5015 0.1442 0.0607 0.029 Uiso 1 1 calc R . .
C19 C 0.2948(2) 0.1850(2) 0.54516(19) 0.0241(6) Uani 1 1 d . B .
H19 H 0.2775 0.1322 0.5748 0.029 Uiso 1 1 calc R . .
C38 C 0.3016(3) 0.1980(2) -0.0843(2) 0.0246(6) Uani 1 1 d . . .
H38 H 0.2423 0.2207 -0.0905 0.030 Uiso 1 1 calc R . .
C12 C -0.1397(2) 0.1684(2) 0.20685(18) 0.0219(6) Uani 1 1 d . . .
C54 C -0.0008(2) 0.2338(2) 0.00178(18) 0.0221(6) Uani 1 1 d . . .
H54 H -0.0741 0.2360 -0.0170 0.027 Uiso 1 1 calc R . .
C39 C 0.3337(2) 0.1155(2) 0.14407(18) 0.0193(5) Uani 1 1 d . . .
C55 C 0.1018(2) 0.3266(2) 0.05931(19) 0.0232(6) Uani 1 1 d . . .
H55 H 0.0979 0.3919 0.0789 0.028 Uiso 1 1 calc R . .
C10 C -0.2823(2) 0.2125(2) 0.23685(19) 0.0252(6) Uani 1 1 d . . .
H10 H -0.3597 0.1926 0.2272 0.030 Uiso 1 1 calc R . .
C45 C 0.4631(2) 0.3277(2) 0.16576(19) 0.0208(6) Uani 1 1 d . . .
C5 C 0.0679(2) 0.7154(2) 0.49636(18) 0.0218(6) Uani 1 1 d . A .
H5 H -0.0103 0.6963 0.4842 0.026 Uiso 1 1 calc R . .
C11 C -0.2559(2) 0.1398(2) 0.19324(19) 0.0262(6) Uani 1 1 d . . .
H11 H -0.3154 0.0709 0.1543 0.031 Uiso 1 1 calc R . .
C50 C 0.5012(2) 0.4156(2) 0.1318(2) 0.0233(6) Uani 1 1 d . . .
H50 H 0.4573 0.4084 0.0693 0.028 Uiso 1 1 calc R . .
C21 C 0.4123(2) 0.2790(2) 0.47732(19) 0.0217(6) Uani 1 1 d . B .
H21 H 0.4743 0.2906 0.4626 0.026 Uiso 1 1 calc R . .
C25 C 0.4434(2) 0.5718(2) 0.30591(18) 0.0190(5) Uani 1 1 d . . .
H25 H 0.5047 0.5543 0.3402 0.023 Uiso 1 1 calc R . .
C35 C 0.4767(2) 0.1327(2) -0.0705(2) 0.0267(6) Uani 1 1 d . . .
H35 H 0.5364 0.1108 -0.0650 0.032 Uiso 1 1 calc R . .
C23 C 0.3737(2) 0.4142(2) 0.40295(17) 0.0172(5) Uani 1 1 d . . .
H23 H 0.4415 0.4265 0.3961 0.021 Uiso 1 1 calc R . .
C56 C 0.2120(2) 0.3231(2) 0.08842(18) 0.0202(5) Uani 1 1 d . . .
H56 H 0.2803 0.3870 0.1265 0.024 Uiso 1 1 calc R . .
C7 C 0.0070(2) 0.5290(2) 0.40934(18) 0.0195(5) Uani 1 1 d . . .
H7 H -0.0682 0.5160 0.4022 0.023 Uiso 1 1 calc R . .
C31 C 0.0583(2) 0.5447(2) 0.22020(19) 0.0204(5) Uani 1 1 d . . .
H31 H -0.0101 0.5187 0.2271 0.025 Uiso 1 1 calc R . .
C20 C 0.3868(2) 0.2030(2) 0.52199(19) 0.0239(6) Uani 1 1 d . . .
C9 C -0.1944(2) 0.3166(2) 0.29582(19) 0.0225(6) Uani 1 1 d . . .
H9 H -0.2138 0.3651 0.3250 0.027 Uiso 1 1 calc R . .
C37 C 0.3225(3) 0.1789(2) -0.1607(2) 0.0286(6) Uani 1 1 d . . .
H37 H 0.2776 0.1887 -0.2162 0.034 Uiso 1 1 calc R . .
C46 C 0.5332(2) 0.3453(2) 0.2606(2) 0.0249(6) Uani 1 1 d . . .
H46 H 0.5123 0.2896 0.2867 0.030 Uiso 1 1 calc R . .
C29 C 0.1623(2) 0.6438(2) 0.14668(19) 0.0246(6) Uani 1 1 d . . .
H29 H 0.1661 0.6839 0.1050 0.029 Uiso 1 1 calc R . .
C48 C 0.6687(2) 0.5267(2) 0.2811(2) 0.0297(7) Uani 1 1 d . . .
H48 H 0.7364 0.5913 0.3186 0.036 Uiso 1 1 calc R . .
C40 C 0.3375(2) 0.0158(2) 0.1144(2) 0.0239(6) Uani 1 1 d . . .
H40 H 0.3469 0.0015 0.0613 0.029 Uiso 1 1 calc R . .
C47 C 0.6334(2) 0.4435(2) 0.3175(2) 0.0288(7) Uani 1 1 d . . .
H47 H 0.6765 0.4524 0.3804 0.035 Uiso 1 1 calc R . .
C58 C -0.2917(3) 0.3921(3) 0.0736(2) 0.0357(7) Uani 1 1 d . . .
H58A H -0.3753 0.3426 0.0413 0.043 Uiso 1 1 calc R . .
H58B H -0.2691 0.4165 0.1394 0.043 Uiso 1 1 calc R . .
C42 C 0.3123(3) -0.0456(2) 0.2399(2) 0.0305(7) Uani 1 1 d . . .
H42 H 0.3077 -0.0973 0.2722 0.037 Uiso 1 1 calc R . .
C36 C 0.4097(3) 0.1455(2) -0.1536(2) 0.0275(6) Uani 1 1 d . . .
H36 H 0.4235 0.1317 -0.2045 0.033 Uiso 1 1 calc R . .
C43 C 0.3037(3) 0.0495(2) 0.2693(2) 0.0290(6) Uani 1 1 d . . .
H43 H 0.2917 0.0618 0.3213 0.035 Uiso 1 1 calc R . .
C41 C 0.3279(3) -0.0623(2) 0.1617(2) 0.0291(7) Uani 1 1 d . . .
H41 H 0.3319 -0.1269 0.1401 0.035 Uiso 1 1 calc R . .
Cl4 Cl -0.08141(8) -0.27814(8) 0.26198(6) 0.0453(2) Uani 1 1 d . . .
Cl3 Cl 0.06153(11) -0.04244(9) 0.34661(8) 0.0620(3) Uani 1 1 d . . .
C57 C 0.0350(5) -0.1630(4) 0.2746(5) 0.113(3) Uani 1 1 d . . .
H57A H 0.0198 -0.1541 0.2134 0.136 Uiso 1 1 calc R . .
H57B H 0.1062 -0.1750 0.2987 0.136 Uiso 1 1 calc R . .
Cl2 Cl 0.4694(14) 0.1273(13) 0.5541(11) 0.0240(10) Uani 0.50 1 d P B 1
Br2 Br 0.4774(6) 0.1205(6) 0.5535(5) 0.0336(9) Uani 0.50 1 d P B 2
Br1 Br 0.1105(8) 0.9231(7) 0.5897(6) 0.0242(5) Uani 0.50 1 d P A 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 O1 1.8759(18) . ?
Fe1 O2 1.8814(18) . ?
Fe1 N1 1.948(2) . ?
Fe1 N3 1.951(2) . ?
Fe1 N2 1.977(2) . ?
Fe1 N4 1.983(2) . ?
Cl1 C4 1.95(2) . ?
Cl5 C58 1.763(3) . ?
Cl6 C58 1.738(3) . ?
O2 C17 1.317(3) . ?
O1 C1 1.308(3) . ?
N3 C23 1.299(3) . ?
N3 C24 1.415(3) . ?
N2 C15 1.322(3) . ?
N2 C16 1.375(3) . ?
N1 C7 1.295(3) . ?
N1 C8 1.423(3) . ?
N4 C31 1.318(3) . ?
N4 C32 1.370(3) . ?
C24 C25 1.367(4) . ?
C24 C32 1.414(3) . ?
C26 C27 1.366(4) . ?
C26 C25 1.405(4) . ?
C26 H26 0.9300 . ?
C13 C14 1.363(4) . ?
C13 C12 1.413(4) . ?
C13 H13 0.9300 . ?
C16 C12 1.401(4) . ?
C16 C8 1.410(3) . ?
C51 C56 1.391(3) . ?
C51 C52 1.411(4) . ?
C51 B1 1.642(4) . ?
C32 C28 1.408(4) . ?
C2 C3 1.373(4) . ?
C2 C1 1.408(4) . ?
C2 H2 0.9300 . ?
C22 C21 1.413(4) . ?
C22 C17 1.419(4) . ?
C22 C23 1.425(4) . ?
C8 C9 1.372(4) . ?
C33 C38 1.399(4) . ?
C33 C34 1.406(4) . ?
C33 B1 1.642(4) . ?
C6 C5 1.413(3) . ?
C6 C1 1.425(4) . ?
C6 C7 1.427(4) . ?
C27 C28 1.403(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.411(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C44 C43 1.388(4) . ?
C44 C39 1.397(4) . ?
C44 H44 0.9300 . ?
C52 C53 1.382(4) . ?
C52 H52 0.9300 . ?
C49 C48 1.392(4) . ?
C49 C50 1.391(4) . ?
C49 H49 0.9300 . ?
C4 C5 1.364(4) . ?
C4 Br1 1.833(9) . ?
C15 C14 1.397(4) . ?
C15 H15 0.9300 . ?
C53 C54 1.384(4) . ?
C53 H53 0.9300 . ?
B1 C39 1.641(4) . ?
B1 C45 1.649(4) . ?
C30 C29 1.356(4) . ?
C30 C31 1.405(4) . ?
C30 H30 0.9300 . ?
C14 H14 0.9300 . ?
C18 C19 1.371(4) . ?
C18 C17 1.415(4) . ?
C18 H18 0.9300 . ?
C34 C35 1.393(4) . ?
C34 H34 0.9300 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9300 . ?
C38 C37 1.395(4) . ?
C38 H38 0.9300 . ?
C12 C11 1.403(4) . ?
C54 C55 1.376(4) . ?
C54 H54 0.9300 . ?
C39 C40 1.406(4) . ?
C55 C56 1.400(4) . ?
C55 H55 0.9300 . ?
C10 C11 1.368(4) . ?
C10 C9 1.400(4) . ?
C10 H10 0.9300 . ?
C45 C46 1.401(4) . ?
C45 C50 1.404(4) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C50 H50 0.9300 . ?
C21 C20 1.364(4) . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C35 C36 1.380(4) . ?
C35 H35 0.9300 . ?
C23 H23 0.9300 . ?
C56 H56 0.9300 . ?
C7 H7 0.9300 . ?
C31 H31 0.9300 . ?
C20 Cl2 1.746(16) . ?
C20 Br2 1.902(7) . ?
C9 H9 0.9300 . ?
C37 C36 1.373(4) . ?
C37 H37 0.9300 . ?
C46 C47 1.399(4) . ?
C46 H46 0.9300 . ?
C29 H29 0.9300 . ?
C48 C47 1.372(4) . ?
C48 H48 0.9300 . ?
C40 C41 1.389(4) . ?
C40 H40 0.9300 . ?
C47 H47 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C42 C41 1.376(4) . ?
C42 C43 1.380(4) . ?
C42 H42 0.9300 . ?
C36 H36 0.9300 . ?
C43 H43 0.9300 . ?
C41 H41 0.9300 . ?
Cl4 C57 1.721(5) . ?
Cl3 C57 1.725(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?

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 95.97(8) . . ?
O1 Fe1 N1 93.96(8) . . ?
O2 Fe1 N1 91.01(8) . . ?
O1 Fe1 N3 86.80(8) . . ?
O2 Fe1 N3 93.69(8) . . ?
N1 Fe1 N3 175.13(9) . . ?
O1 Fe1 N2 176.85(8) . . ?
O2 Fe1 N2 85.59(8) . . ?
N1 Fe1 N2 83.27(9) . . ?
N3 Fe1 N2 95.83(9) . . ?
O1 Fe1 N4 88.32(8) . . ?
O2 Fe1 N4 174.38(8) . . ?
N1 Fe1 N4 92.32(9) . . ?
N3 Fe1 N4 82.90(9) . . ?
N2 Fe1 N4 90.30(9) . . ?
C17 O2 Fe1 124.80(17) . . ?
C1 O1 Fe1 127.02(17) . . ?
C23 N3 C24 121.3(2) . . ?
C23 N3 Fe1 125.80(19) . . ?
C24 N3 Fe1 112.83(15) . . ?
C15 N2 C16 118.7(2) . . ?
C15 N2 Fe1 128.56(19) . . ?
C16 N2 Fe1 112.43(16) . . ?
C7 N1 C8 121.1(2) . . ?
C7 N1 Fe1 125.42(18) . . ?
C8 N1 Fe1 113.34(16) . . ?
C31 N4 C32 119.2(2) . . ?
C31 N4 Fe1 128.98(19) . . ?
C32 N4 Fe1 111.64(16) . . ?
C25 C24 C32 119.0(2) . . ?
C25 C24 N3 127.7(2) . . ?
C32 C24 N3 113.3(2) . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N2 C16 C12 122.0(2) . . ?
N2 C16 C8 117.0(2) . . ?
C12 C16 C8 121.0(2) . . ?
C56 C51 C52 115.4(2) . . ?
C56 C51 B1 126.3(2) . . ?
C52 C51 B1 118.3(2) . . ?
N4 C32 C28 121.8(2) . . ?
N4 C32 C24 117.3(2) . . ?
C28 C32 C24 120.8(2) . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C21 C22 C17 119.7(2) . . ?
C21 C22 C23 116.9(2) . . ?
C17 C22 C23 123.4(2) . . ?
C9 C8 C16 119.1(2) . . ?
C9 C8 N1 127.2(2) . . ?
C16 C8 N1 113.7(2) . . ?
C38 C33 C34 114.4(2) . . ?
C38 C33 B1 124.1(2) . . ?
C34 C33 B1 121.3(2) . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C7 117.0(2) . . ?
C1 C6 C7 123.1(2) . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C32 118.5(2) . . ?
C27 C28 C29 124.5(3) . . ?
C32 C28 C29 117.0(2) . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C43 C44 C39 123.4(3) . . ?
C43 C44 H44 118.3 . . ?
C39 C44 H44 118.3 . . ?
C53 C52 C51 123.2(2) . . ?
C53 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C48 C49 C50 119.8(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 Br1 120.1(4) . . ?
C3 C4 Br1 118.8(3) . . ?
C5 C4 Cl1 117.0(7) . . ?
C3 C4 Cl1 122.1(7) . . ?
Br1 C4 Cl1 3.5(9) . . ?
N2 C15 C14 122.6(3) . . ?
N2 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C52 C53 C54 119.4(2) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
O1 C1 C2 118.1(2) . . ?
O1 C1 C6 124.5(2) . . ?
C2 C1 C6 117.3(2) . . ?
C39 B1 C51 105.8(2) . . ?
C39 B1 C33 113.6(2) . . ?
C51 B1 C33 109.1(2) . . ?
C39 B1 C45 110.7(2) . . ?
C51 B1 C45 111.9(2) . . ?
C33 B1 C45 105.8(2) . . ?
C29 C30 C31 119.2(2) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
O2 C17 C18 117.4(2) . . ?
O2 C17 C22 124.9(2) . . ?
C18 C17 C22 117.7(2) . . ?
C35 C34 C33 123.0(3) . . ?
C35 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C37 C38 C33 123.5(3) . . ?
C37 C38 H38 118.3 . . ?
C33 C38 H38 118.3 . . ?
C16 C12 C11 118.4(2) . . ?
C16 C12 C13 117.4(3) . . ?
C11 C12 C13 124.2(2) . . ?
C55 C54 C53 119.6(2) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C44 C39 C40 114.7(3) . . ?
C44 C39 B1 119.8(2) . . ?
C40 C39 B1 125.5(2) . . ?
C54 C55 C56 120.3(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C46 C45 C50 115.1(2) . . ?
C46 C45 B1 125.3(3) . . ?
C50 C45 B1 119.6(2) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C49 C50 C45 123.0(3) . . ?
C49 C50 H50 118.5 . . ?
C45 C50 H50 118.5 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
N3 C23 C22 123.9(2) . . ?
N3 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
C51 C56 C55 122.1(2) . . ?
C51 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
N1 C7 C6 125.0(2) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
N4 C31 C30 122.4(2) . . ?
N4 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 Cl2 121.5(5) . . ?
C19 C20 Cl2 117.8(5) . . ?
C21 C20 Br2 120.0(3) . . ?
C19 C20 Br2 119.3(3) . . ?
Cl2 C20 Br2 1.9(6) . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C47 C46 C45 122.5(3) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C47 C48 C49 119.0(3) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C41 C40 C39 122.3(3) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
Cl6 C58 Cl5 112.27(18) . . ?
Cl6 C58 H58A 109.2 . . ?
Cl5 C58 H58A 109.2 . . ?
Cl6 C58 H58B 109.2 . . ?
Cl5 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C41 C42 C43 118.5(3) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
Cl4 C57 Cl3 115.4(3) . . ?
Cl4 C57 H57A 108.4 . . ?
Cl3 C57 H57A 108.4 . . ?
Cl4 C57 H57B 108.4 . . ?
Cl3 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.874
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.091
