# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_Compound1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H33.50 B2 F8 Fe N9.50 O4'
_chemical_formula_sum            'C47 H33.50 B2 F8 Fe N9.50 O4'
_chemical_formula_weight         1024.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.1083(5)
_cell_length_b                   13.8771(7)
_cell_length_c                   14.4185(7)
_cell_angle_alpha                80.788(4)
_cell_angle_beta                 68.599(4)
_cell_angle_gamma                80.297(4)
_cell_volume                     2210.53(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    165
_cell_measurement_theta_min      12
_cell_measurement_theta_max      20

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9378
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(1)
_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  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21653
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         29.93
_reflns_number_total             11030
_reflns_number_gt                7689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       'HKL DENZO'
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.1888P)²+4.0408P] 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         11030
_refine_ls_number_parameters     708
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2494
_refine_ls_wR_factor_gt          0.1961
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_restrained_S_all      0.895
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.008

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
Fe Fe 0.30244(4) 0.22954(3) 0.72406(3) 0.02629(16) Uani 1 1 d . . .
N1 N 0.3642(3) 0.1921(2) 0.8374(2) 0.0328(6) Uani 1 1 d . . .
N2 N 0.4403(2) 0.14586(19) 0.6589(2) 0.0245(5) Uani 1 1 d . . .
N3 N 0.2872(2) 0.23441(19) 0.5907(2) 0.0247(5) Uani 1 1 d . . .
N4 N 0.1777(2) 0.1362(2) 0.7861(2) 0.0320(6) Uani 1 1 d . . .
N5 N 0.1720(3) 0.3206(2) 0.7881(2) 0.0333(6) Uani 1 1 d . . .
N6 N 0.3794(2) 0.3533(2) 0.6839(2) 0.0302(6) Uani 1 1 d . . .
N7 N 0.3668(3) 0.1906(2) 0.4353(2) 0.0266(5) Uani 1 1 d . . .
N8 N 0.3576(3) 0.5152(2) 0.6914(3) 0.0397(7) Uani 1 1 d . . .
C1 C 0.3202(4) 0.2154(3) 0.9318(3) 0.0430(9) Uani 1 1 d . . .
H1 H 0.2466 0.2536 0.9535 0.052 Uiso 1 1 calc R . .
C2 C 0.3820(4) 0.1838(4) 0.9988(3) 0.0512(11) Uani 1 1 d . . .
H2 H 0.3491 0.2014 1.0639 0.061 Uiso 1 1 calc R . .
C3 C 0.4907(4) 0.1272(4) 0.9690(3) 0.0546(12) Uani 1 1 d . . .
H3 H 0.5320 0.1071 1.0133 0.065 Uiso 1 1 calc R . .
C4 C 0.5393(4) 0.0998(3) 0.8715(3) 0.0418(9) Uani 1 1 d . . .
C5 C 0.4715(3) 0.1340(3) 0.8094(3) 0.0324(7) Uani 1 1 d . . .
C6 C 0.6503(4) 0.0395(3) 0.8295(3) 0.0453(10) Uani 1 1 d . . .
H6 H 0.6962 0.0153 0.8696 0.054 Uiso 1 1 calc R . .
C7 C 0.6909(3) 0.0163(3) 0.7341(3) 0.0403(8) Uani 1 1 d . . .
H7 H 0.7630 -0.0235 0.7106 0.048 Uiso 1 1 calc R . .
C8 C 0.6240(3) 0.0525(2) 0.6686(3) 0.0313(7) Uani 1 1 d . . .
C9 C 0.5139(3) 0.1087(2) 0.7102(2) 0.0261(6) Uani 1 1 d . . .
C10 C 0.6586(3) 0.0396(2) 0.5662(3) 0.0313(7) Uani 1 1 d . . .
H10 H 0.7316 0.0039 0.5346 0.038 Uiso 1 1 calc R . .
C11 C 0.5842(3) 0.0799(2) 0.5126(3) 0.0278(6) Uani 1 1 d . . .
H11 H 0.6070 0.0720 0.4450 0.033 Uiso 1 1 calc R . .
C12 C 0.4730(3) 0.1333(2) 0.5620(2) 0.0251(6) Uani 1 1 d . . .
C13 C 0.3792(3) 0.1845(2) 0.5257(2) 0.0238(6) Uani 1 1 d . . .
C14 C 0.2584(3) 0.2468(2) 0.4419(3) 0.0286(6) Uani 1 1 d . . .
C15 C 0.2093(3) 0.2741(2) 0.5401(2) 0.0269(6) Uani 1 1 d . . .
C16 C 0.2006(4) 0.2750(3) 0.3723(3) 0.0372(8) Uani 1 1 d . . .
H16 H 0.2332 0.2561 0.3078 0.045 Uiso 1 1 calc R . .
C17 C 0.0918(4) 0.3327(3) 0.4052(3) 0.0451(9) Uani 1 1 d . . .
H17 H 0.0501 0.3536 0.3613 0.054 Uiso 1 1 calc R . .
C18 C 0.0426(3) 0.3606(3) 0.5020(3) 0.0389(8) Uani 1 1 d . . .
H18 H -0.0306 0.3998 0.5204 0.047 Uiso 1 1 calc R . .
C19 C 0.0991(3) 0.3317(2) 0.5721(3) 0.0319(7) Uani 1 1 d . . .
H19 H 0.0652 0.3499 0.6368 0.038 Uiso 1 1 calc R . .
C20 C 0.1839(3) 0.0400(3) 0.7832(3) 0.0351(7) Uani 1 1 d . . .
H20 H 0.2558 0.0065 0.7460 0.042 Uiso 1 1 calc R . .
C21 C 0.0850(4) -0.0130(3) 0.8345(3) 0.0434(9) Uani 1 1 d . . .
H21 H 0.0923 -0.0802 0.8310 0.052 Uiso 1 1 calc R . .
C22 C -0.0224(4) 0.0356(4) 0.8898(3) 0.0479(11) Uani 1 1 d . . .
H22 H -0.0880 0.0013 0.9233 0.057 Uiso 1 1 calc R . .
C23 C -0.0323(3) 0.1363(3) 0.8955(3) 0.0417(9) Uani 1 1 d . . .
C24 C 0.0706(3) 0.1828(3) 0.8422(3) 0.0354(8) Uani 1 1 d . . .
C25 C -0.1365(4) 0.1964(4) 0.9509(3) 0.0543(12) Uani 1 1 d . . .
H25 H -0.2058 0.1675 0.9874 0.065 Uiso 1 1 calc R . .
C26 C -0.1376(4) 0.2935(5) 0.9518(3) 0.0576(13) Uani 1 1 d . . .
H26 H -0.2075 0.3293 0.9891 0.069 Uiso 1 1 calc R . .
C27 C -0.0340(3) 0.3437(4) 0.8968(3) 0.0479(10) Uani 1 1 d . . .
C28 C 0.0669(3) 0.2853(3) 0.8433(3) 0.0371(8) Uani 1 1 d . . .
C29 C -0.0229(4) 0.4451(4) 0.8893(4) 0.0574(12) Uani 1 1 d . . .
H29 H -0.0886 0.4877 0.9225 0.069 Uiso 1 1 calc R . .
C30 C 0.0836(4) 0.4813(4) 0.8337(4) 0.0515(11) Uani 1 1 d . . .
H30 H 0.0906 0.5476 0.8301 0.062 Uiso 1 1 calc R . .
C31 C 0.1821(3) 0.4164(3) 0.7820(3) 0.0391(8) Uani 1 1 d . . .
C32 C 0.3037(3) 0.4323(3) 0.7201(3) 0.0360(8) Uani 1 1 d . . .
C33 C 0.4748(3) 0.4890(3) 0.6350(3) 0.0369(8) Uani 1 1 d . . .
C34 C 0.4882(3) 0.3868(3) 0.6297(3) 0.0314(7) Uani 1 1 d . . .
C35 C 0.5712(4) 0.5436(3) 0.5885(4) 0.0449(9) Uani 1 1 d . . .
H35 H 0.5623 0.6109 0.5922 0.054 Uiso 1 1 calc R . .
C36 C 0.6785(4) 0.4949(3) 0.5378(4) 0.0464(10) Uani 1 1 d . . .
H36 H 0.7440 0.5299 0.5067 0.056 Uiso 1 1 calc R . .
C37 C 0.6935(3) 0.3925(3) 0.5309(3) 0.0404(8) Uani 1 1 d . . .
H37 H 0.7680 0.3617 0.4951 0.049 Uiso 1 1 calc R . .
C38 C 0.5988(3) 0.3376(3) 0.5767(3) 0.0357(8) Uani 1 1 d . . .
H38 H 0.6083 0.2704 0.5723 0.043 Uiso 1 1 calc R . .
B1 B 0.5731(4) 0.1458(3) 0.1940(3) 0.0336(8) Uani 1 1 d . . .
B2 B 0.0690(4) 0.2367(4) 0.1685(4) 0.0425(10) Uani 1 1 d . . .
F1 F 0.6202(2) 0.07149(18) 0.13186(17) 0.0443(5) Uani 1 1 d . . .
F2 F 0.6451(3) 0.2204(2) 0.1598(2) 0.0672(8) Uani 1 1 d . . .
F3 F 0.4577(2) 0.1808(2) 0.2016(2) 0.0591(7) Uani 1 1 d . . .
F4 F 0.5706(2) 0.10697(19) 0.29131(17) 0.0486(6) Uani 1 1 d . . .
F5 F -0.0317(3) 0.2504(3) 0.2551(2) 0.0731(9) Uani 1 1 d . . .
F6 F 0.1411(3) 0.3087(3) 0.1548(3) 0.0836(11) Uani 1 1 d . . .
F7 F 0.0341(4) 0.2395(4) 0.0896(3) 0.1144(17) Uani 1 1 d . . .
F8 F 0.1298(3) 0.1482(2) 0.1840(3) 0.0876(11) Uani 1 1 d . . .
C39 C 0.5411(6) 0.3808(4) 0.8545(5) 0.047(3) Uani 0.50 1 d PG . .
C40 C 0.4480(4) 0.4513(6) 0.8983(5) 0.055(3) Uani 0.50 1 d PG . .
C41 C 0.4702(6) 0.5472(5) 0.8943(5) 0.063(3) Uani 0.50 1 d PG . .
C42 C 0.5854(7) 0.5727(3) 0.8465(6) 0.060(3) Uani 0.50 1 d PG . .
C43 C 0.6785(5) 0.5022(5) 0.8027(6) 0.060(4) Uani 0.50 1 d PG . .
C44 C 0.6563(5) 0.4063(4) 0.8067(4) 0.0349(14) Uani 0.50 1 d PGD . .
N9 N 0.7499(6) 0.3335(7) 0.7594(6) 0.055(3) Uani 0.50 1 d PD . .
O1 O 0.7261(7) 0.2507(5) 0.7649(6) 0.0643(18) Uani 0.50 1 d P . .
O2 O 0.8506(6) 0.3573(7) 0.7166(6) 0.071(2) Uani 0.50 1 d P . .
O3 O 0.2654(4) 0.7055(3) 0.7189(5) 0.0973(18) Uani 1 1 d . . .
O4 O 0.8581(6) 0.2020(5) 0.5873(6) 0.0585(16) Uani 0.50 1 d P . .
N10 N 0.9299(8) 0.1346(6) 0.6041(7) 0.0478(18) Uani 0.50 1 d P . .
O5 O 0.9648(8) 0.1322(5) 0.6753(6) 0.068(2) Uani 0.50 1 d P . .
C47 C 1.0030(7) -0.0176(11) 0.5979(7) 0.132(5) Uani 1 1 d . . .
C46 C 0.9616(6) 0.0888(10) 0.4569(7) 0.129(5) Uani 1 1 d . . .
C45 C 0.9671(6) 0.0725(9) 0.5513(7) 0.114(3) Uani 1 1 d . . .
H2N H 0.319(7) 0.576(5) 0.700(6) 0.10(2) Uiso 1 1 d . . .
H1N H 0.414(4) 0.164(3) 0.384(4) 0.043(11) Uiso 1 1 d . . .
C39A C 0.6315(11) 0.5393(6) 0.8370(7) 0.099(10) Uani 0.50 1 d PG . .
C40A C 0.7502(9) 0.5037(11) 0.7889(8) 0.119(8) Uani 0.50 1 d PG . .
C41A C 0.7790(6) 0.4095(11) 0.7591(6) 0.107(7) Uani 0.50 1 d PG . .
C42A C 0.6893(9) 0.3509(7) 0.7774(7) 0.085(5) Uani 0.50 1 d PG . .
C43A C 0.5706(7) 0.3865(5) 0.8255(7) 0.047(3) Uani 0.50 1 d PG . .
C44A C 0.5418(7) 0.4807(5) 0.8554(5) 0.051(2) Uani 0.50 1 d PG . .
N9A N 0.4105(14) 0.5077(12) 0.9043(13) 0.104(5) Uiso 0.50 1 d P . .
O1A O 0.3442(12) 0.4476(10) 0.9156(10) 0.124(4) Uiso 0.50 1 d P . .
O2A O 0.4026(14) 0.5898(12) 0.9402(12) 0.149(5) Uiso 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe N5 1.892(3) . ?
Fe N2 1.889(3) . ?
Fe N3 1.987(3) . ?
Fe N6 1.995(3) . ?
Fe N1 1.997(3) . ?
Fe N4 2.015(3) . ?
N1 C1 1.339(5) . ?
N1 C5 1.367(5) . ?
N2 C12 1.338(4) . ?
N2 C9 1.347(4) . ?
N3 C13 1.335(4) . ?
N3 C15 1.386(4) . ?
N4 C20 1.330(5) . ?
N4 C24 1.369(5) . ?
N5 C31 1.342(5) . ?
N5 C28 1.356(5) . ?
N6 C32 1.346(4) . ?
N6 C34 1.379(4) . ?
N7 C13 1.353(4) . ?
N7 C14 1.388(4) . ?
N7 H1N 0.85(5) . ?
N8 C32 1.351(5) . ?
N8 C33 1.373(5) . ?
N8 H2N 0.90(7) . ?
C1 C2 1.403(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(5) . ?
C4 C6 1.437(6) . ?
C5 C9 1.413(5) . ?
C6 C7 1.353(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.438(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(5) . ?
C8 C10 1.414(5) . ?
C10 C11 1.387(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.414(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.453(4) . ?
C14 C16 1.394(5) . ?
C14 C15 1.408(5) . ?
C15 C19 1.394(5) . ?
C16 C17 1.384(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.414(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(7) . ?
C22 H22 0.9300 . ?
C23 C25 1.432(6) . ?
C23 C24 1.405(5) . ?
C24 C28 1.417(6) . ?
C25 C26 1.346(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.441(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(5) . ?
C27 C29 1.419(7) . ?
C29 C30 1.376(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.412(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.449(5) . ?
C33 C35 1.397(5) . ?
C33 C34 1.412(5) . ?
C34 C38 1.397(5) . ?
C35 C36 1.360(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.418(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
B1 F3 1.370(5) . ?
B1 F2 1.379(5) . ?
B1 F1 1.385(5) . ?
B1 F4 1.412(5) . ?
B2 F7 1.343(6) . ?
B2 F8 1.352(6) . ?
B2 F6 1.380(6) . ?
B2 F5 1.403(6) . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C39 C44A 1.390(9) . ?
C39 C42A 1.752(11) . ?
C40 N9A 0.836(16) . ?
C40 C44A 1.183(9) . ?
C40 O1A 1.198(14) . ?
C40 C41 1.3900 . ?
C40 C43A 1.682(10) . ?
C41 N9A 0.936(17) . ?
C41 O2A 1.012(16) . ?
C41 C44A 1.208(8) . ?
C41 C42 1.3900 . ?
C41 C39A 1.814(14) . ?
C42 C39A 0.650(14) . ?
C42 C43 1.3900 . ?
C42 C44A 1.432(9) . ?
C43 C39A 0.782(14) . ?
C43 C40A 0.820(10) . ?
C43 C44 1.3900 . ?
C43 C44A 1.607(9) . ?
C43 C41A 1.645(13) . ?
C44 C42A 0.897(9) . ?
C44 C41A 1.396(9) . ?
C44 C43A 1.045(10) . ?
C44 N9 1.428(8) . ?
C44 C40A 1.839(11) . ?
C44 C44A 1.588(8) . ?
C44 C39A 1.915(10) . ?
N9 C42A 0.697(9) . ?
N9 C41A 1.165(19) . ?
N9 O1 1.215(12) . ?
N9 O2 1.223(9) . ?
O1 C42A 1.406(11) . ?
O2 C41A 1.093(13) . ?
O2 C40A 2.369(19) . ?
O4 N10 1.223(10) . ?
N10 C45 1.164(12) . ?
N10 O5 1.239(10) . ?
C47 C46 1.281(17) 2_756 ?
C47 C45 1.402(14) . ?
C46 C47 1.281(17) 2_756 ?
C46 C45 1.368(12) . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A N9A 1.493(17) . ?
N9A O2A 1.30(2) . ?
N9A O1A 1.206(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe N2 175.70(12) . . ?
N5 Fe N3 102.12(12) . . ?
N2 Fe N3 79.01(11) . . ?
N5 Fe N6 79.48(12) . . ?
N2 Fe N6 96.36(11) . . ?
N3 Fe N6 91.97(11) . . ?
N5 Fe N1 97.09(13) . . ?
N2 Fe N1 81.83(12) . . ?
N3 Fe N1 160.79(12) . . ?
N6 Fe N1 91.60(12) . . ?
N5 Fe N4 81.50(13) . . ?
N2 Fe N4 102.66(12) . . ?
N3 Fe N4 91.42(11) . . ?
N6 Fe N4 160.98(12) . . ?
N1 Fe N4 91.33(11) . . ?
C1 N1 C5 117.0(3) . . ?
C1 N1 Fe 131.4(3) . . ?
C5 N1 Fe 111.6(2) . . ?
C12 N2 C9 120.1(3) . . ?
C12 N2 Fe 122.3(2) . . ?
C9 N2 Fe 117.0(2) . . ?
C13 N3 C15 106.0(3) . . ?
C13 N3 Fe 113.7(2) . . ?
C15 N3 Fe 140.3(2) . . ?
C20 N4 C24 117.1(3) . . ?
C20 N4 Fe 131.2(3) . . ?
C24 N4 Fe 111.7(2) . . ?
C31 N5 C28 120.4(3) . . ?
C31 N5 Fe 122.1(2) . . ?
C28 N5 Fe 117.5(3) . . ?
C32 N6 C34 106.3(3) . . ?
C32 N6 Fe 113.0(2) . . ?
C34 N6 Fe 140.7(2) . . ?
C13 N7 C14 107.3(3) . . ?
C13 N7 H1N 128(3) . . ?
C14 N7 H1N 125(3) . . ?
C32 N8 C33 107.1(3) . . ?
C32 N8 H2N 124(5) . . ?
C33 N8 H2N 128(5) . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 116.3(4) . . ?
C3 C4 C6 126.5(4) . . ?
C5 C4 C6 117.2(4) . . ?
N1 C5 C4 124.7(3) . . ?
N1 C5 C9 115.6(3) . . ?
C4 C5 C9 119.7(3) . . ?
C7 C6 C4 122.8(3) . . ?
C7 C6 H6 118.6 . . ?
C4 C6 H6 118.6 . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C10 116.4(3) . . ?
C9 C8 C7 116.5(3) . . ?
C10 C8 C7 127.1(3) . . ?
N2 C9 C8 123.3(3) . . ?
N2 C9 C5 113.8(3) . . ?
C8 C9 C5 122.9(3) . . ?
C11 C10 C8 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C8 C10 H10 119.8 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 120.7(3) . . ?
N2 C12 C13 107.8(3) . . ?
C11 C12 C13 131.4(3) . . ?
N3 C13 N7 112.2(3) . . ?
N3 C13 C12 116.8(3) . . ?
N7 C13 C12 131.0(3) . . ?
N7 C14 C16 131.7(3) . . ?
N7 C14 C15 105.8(3) . . ?
C16 C14 C15 122.5(3) . . ?
N3 C15 C19 130.5(3) . . ?
N3 C15 C14 108.7(3) . . ?
C19 C15 C14 120.7(3) . . ?
C17 C16 C14 115.9(4) . . ?
C17 C16 H16 122.1 . . ?
C14 C16 H16 122.0 . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 122.3(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C15 116.5(3) . . ?
C18 C19 H19 121.8 . . ?
C15 C19 H19 121.8 . . ?
N4 C20 C21 122.4(4) . . ?
N4 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C25 126.4(4) . . ?
C22 C23 C24 116.6(4) . . ?
C25 C23 C24 117.0(4) . . ?
N4 C24 C23 124.5(4) . . ?
N4 C24 C28 115.7(3) . . ?
C23 C24 C28 119.8(4) . . ?
C26 C25 C23 122.2(4) . . ?
C26 C25 H25 118.9 . . ?
C23 C25 H25 119.0 . . ?
C25 C26 C27 122.2(4) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C29 116.1(4) . . ?
C28 C27 C26 115.5(4) . . ?
C29 C27 C26 128.4(4) . . ?
N5 C28 C27 123.2(4) . . ?
N5 C28 C24 113.6(3) . . ?
C27 C28 C24 123.2(4) . . ?
C30 C29 C27 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C27 C29 H29 119.5 . . ?
C29 C30 C31 119.1(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.5 . . ?
N5 C31 C30 120.3(4) . . ?
N5 C31 C32 108.2(3) . . ?
C30 C31 C32 131.5(4) . . ?
N8 C32 N6 111.8(3) . . ?
N8 C32 C31 130.9(3) . . ?
N6 C32 C31 117.3(3) . . ?
N8 C33 C35 132.0(4) . . ?
N8 C33 C34 106.8(3) . . ?
C35 C33 C34 121.2(4) . . ?
N6 C34 C38 131.5(3) . . ?
N6 C34 C33 107.9(3) . . ?
C38 C34 C33 120.6(3) . . ?
C36 C35 C33 117.7(4) . . ?
C36 C35 H35 121.2 . . ?
C33 C35 H35 121.1 . . ?
C35 C36 C37 121.9(3) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.1 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.5 . . ?
C34 C38 C37 117.7(3) . . ?
C34 C38 H38 121.1 . . ?
C37 C38 H38 121.2 . . ?
F3 B1 F2 111.0(4) . . ?
F3 B1 F1 112.1(3) . . ?
F2 B1 F1 109.5(3) . . ?
F3 B1 F4 106.8(3) . . ?
F2 B1 F4 109.0(3) . . ?
F1 B1 F4 108.4(3) . . ?
F7 B2 F8 110.5(5) . . ?
F7 B2 F6 111.7(4) . . ?
F8 B2 F6 108.5(4) . . ?
F7 B2 F5 109.6(4) . . ?
F8 B2 F5 107.7(4) . . ?
F6 B2 F5 108.7(4) . . ?
C40 C39 C44 120.0 . . ?
C40 C39 C44A 50.4(3) . . ?
C44 C39 C44A 69.7(4) . . ?
C40 C39 C42A 149.6(4) . . ?
C44 C39 C42A 30.5(5) . . ?
C44A C39 C42A 99.4(5) . . ?
N9A C40 C44A 93.8(12) . . ?
N9A C40 O1A 70.2(13) . . ?
C44A C40 O1A 155.6(11) . . ?
N9A C40 C41 41.0(12) . . ?
C44A C40 C41 55.3(4) . . ?
O1A C40 C41 111.2(8) . . ?
N9A C40 C39 155.9(13) . . ?
C44A C40 C39 64.8(4) . . ?
O1A C40 C39 125.5(8) . . ?
C41 C40 C39 120.0 . . ?
N9A C40 C43A 143.3(14) . . ?
C44A C40 C43A 54.8(4) . . ?
O1A C40 C43A 130.7(9) . . ?
C41 C40 C43A 109.9(3) . . ?
C39 C40 C43A 12.6(4) . . ?
N9A C41 O2A 83.7(14) . . ?
N9A C41 C44A 87.3(11) . . ?
O2A C41 C44A 166.0(12) . . ?
N9A C41 C40 35.8(10) . . ?
O2A C41 C40 114.7(11) . . ?
C44A C41 C40 53.6(4) . . ?
N9A C41 C42 152.0(11) . . ?
O2A C41 C42 123.9(11) . . ?
C44A C41 C42 66.5(4) . . ?
C40 C41 C42 120.0 . . ?
N9A C41 C39A 137.2(11) . . ?
O2A C41 C39A 138.4(11) . . ?
C44A C41 C39A 50.0(5) . . ?
C40 C41 C39A 102.9(3) . . ?
C42 C41 C39A 17.9(3) . . ?
C39A C42 C43 15.2(12) . . ?
C39A C42 C41 121.2(8) . . ?
C43 C42 C41 120.0 . . ?
C39A C42 C44A 73.1(7) . . ?
C43 C42 C44A 69.4(3) . . ?
C41 C42 C44A 50.7(3) . . ?
C39A C43 C40A 120.4(14) . . ?
C39A C43 C44 121.1(7) . . ?
C40A C43 C44 109.9(12) . . ?
C39A C43 C42 12.6(10) . . ?
C40A C43 C42 127.3(13) . . ?
C44 C43 C42 120.0 . . ?
C39A C43 C44A 59.9(6) . . ?
C40A C43 C44A 164.8(12) . . ?
C44 C43 C44A 63.5(3) . . ?
C42 C43 C44A 56.5(3) . . ?
C39A C43 C41A 164.8(12) . . ?
C40A C43 C41A 57.6(8) . . ?
C44 C43 C41A 54.0(5) . . ?
C42 C43 C41A 173.6(5) . . ?
C44A C43 C41A 117.5(6) . . ?
C42A C44 C41A 70.8(5) . . ?
C42A C44 C43A 91.1(9) . . ?
C41A C44 C43A 160.8(9) . . ?
C42A C44 N9 23.1(8) . . ?
C41A C44 N9 48.7(8) . . ?
C43A C44 N9 113.9(6) . . ?
C42A C44 C43 141.0(9) . . ?
C41A C44 C43 72.3(8) . . ?
C43A C44 C43 123.2(5) . . ?
N9 C44 C43 120.9(6) . . ?
C42A C44 C39 97.6(10) . . ?
C41A C44 C39 167.4(7) . . ?
C43A C44 C39 13.4(7) . . ?
N9 C44 C39 119.1(6) . . ?
C43 C44 C39 120.0 . . ?
C42A C44 C40A 119.2(7) . . ?
C41A C44 C40A 48.6(3) . . ?
C43A C44 C40A 148.0(7) . . ?
N9 C44 C40A 97.3(7) . . ?
C43 C44 C40A 24.8(5) . . ?
C39 C44 C40A 143.2(5) . . ?
C42A C44 C44A 150.0(11) . . ?
C41A C44 C44A 137.3(8) . . ?
C43A C44 C44A 59.6(4) . . ?
N9 C44 C44A 173.0(7) . . ?
C43 C44 C44A 64.9(3) . . ?
C39 C44 C44A 55.1(3) . . ?
C40A C44 C44A 89.0(5) . . ?
C42A C44 C39A 161.4(9) . . ?
C41A C44 C39A 91.9(6) . . ?
C43A C44 C39A 105.1(6) . . ?
N9 C44 C39A 140.7(7) . . ?
C43 C44 C39A 20.4(4) . . ?
C39 C44 C39A 100.1(4) . . ?
C40A C44 C39A 43.4(2) . . ?
C44A C44 C39A 45.6(2) . . ?
C42A N9 C41A 93.1(16) . . ?
C42A N9 O1 90.5(13) . . ?
C41A N9 O1 174.0(10) . . ?
C42A N9 O2 144.7(17) . . ?
C41A N9 O2 54.4(6) . . ?
O1 N9 O2 123.2(9) . . ?
C42A N9 C44 30.3(12) . . ?
C41A N9 C44 64.2(7) . . ?
O1 N9 C44 118.4(7) . . ?
O2 N9 C44 118.4(9) . . ?
N9 O1 C42A 29.7(5) . . ?
C41A O2 N9 60.1(9) . . ?
C41A O2 C40A 19.7(7) . . ?
N9 O2 C40A 79.8(6) . . ?
C45 N10 O5 119.6(9) . . ?
C45 N10 O4 119.2(9) . . ?
O5 N10 O4 121.2(10) . . ?
C46 C47 C45 115.1(10) 2_756 . ?
C47 C46 C45 118.7(11) 2_756 . ?
N10 C45 C47 113.7(10) . . ?
N10 C45 C46 119.9(11) . . ?
C47 C45 C46 126.1(12) . . ?
C43 C39A C42 152(2) . . ?
C43 C39A C40A 30.6(7) . . ?
C42 C39A C40A 154.6(12) . . ?
C43 C39A C44A 91.0(6) . . ?
C42 C39A C44A 80.3(10) . . ?
C40A C39A C44A 120.0 . . ?
C43 C39A C44 38.4(4) . . ?
C42 C39A C44 133.3(11) . . ?
C40A C39A C44 65.4(3) . . ?
C44A C39A C44 54.7(3) . . ?
C43 C39A C41 132.0(9) . . ?
C42 C39A C41 41.0(7) . . ?
C40A C39A C41 161.7(4) . . ?
C44A C39A C41 41.7(4) . . ?
C44 C39A C41 96.4(4) . . ?
C43 C40A C39A 29.0(9) . . ?
C43 C40A C41A 92.5(9) . . ?
C39A C40A C41A 120.0 . . ?
C43 C40A C44 45.3(8) . . ?
C39A C40A C44 71.2(2) . . ?
C41A C40A C44 48.9(2) . . ?
C43 C40A O2 107.1(12) . . ?
C39A C40A O2 135.1(4) . . ?
C41A C40A O2 15.3(4) . . ?
C44 C40A O2 64.2(5) . . ?
O2 C41A N9 65.5(11) . . ?
O2 C41A C44 132.3(15) . . ?
N9 C41A C44 67.0(6) . . ?
O2 C41A C42A 94.7(12) . . ?
N9 C41A C42A 30.1(4) . . ?
C44 C41A C42A 37.6(4) . . ?
O2 C41A C40A 145.0(12) . . ?
N9 C41A C40A 149.5(4) . . ?
C44 C41A C40A 82.6(4) . . ?
C42A C41A C40A 120.0 . . ?
O2 C41A C43 169.0(10) . . ?
N9 C41A C43 120.5(6) . . ?
C44 C41A C43 53.6(3) . . ?
C42A C41A C43 90.5(3) . . ?
C40A C41A C43 29.9(3) . . ?
N9 C42A C44 126.7(19) . . ?
N9 C42A O1 59.8(11) . . ?
C44 C42A O1 160.8(12) . . ?
N9 C42A C43A 172.0(13) . . ?
C44 C42A C43A 48.7(7) . . ?
O1 C42A C43A 122.2(9) . . ?
N9 C42A C41A 56.8(16) . . ?
C44 C42A C41A 71.6(6) . . ?
O1 C42A C41A 116.5(9) . . ?
C43A C42A C41A 120.0 . . ?
N9 C42A C39 164.0(16) . . ?
C44 C42A C39 51.9(6) . . ?
O1 C42A C39 116.2(9) . . ?
C43A C42A C39 9.6(5) . . ?
C41A C42A C39 123.3(3) . . ?
C44 C43A C42A 40.2(5) . . ?
C44 C43A C44A 80.1(5) . . ?
C42A C43A C44A 120.0 . . ?
C44 C43A C40 122.3(6) . . ?
C42A C43A C40 161.8(5) . . ?
C44A C43A C40 44.0(4) . . ?
C41 C44A C40 71.1(5) . . ?
C41 C44A C43A 151.7(8) . . ?
C40 C44A C43A 81.2(7) . . ?
C41 C44A C39A 88.3(8) . . ?
C40 C44A C39A 156.3(7) . . ?
C43A C44A C39A 120.0 . . ?
C41 C44A C42 62.9(4) . . ?
C40 C44A C42 133.8(6) . . ?
C43A C44A C42 145.0(6) . . ?
C39A C44A C42 26.6(6) . . ?
C41 C44A C39 135.8(7) . . ?
C40 C44A C39 64.8(4) . . ?
C43A C44A C39 18.4(5) . . ?
C39A C44A C39 133.7(5) . . ?
C42 C44A C39 160.3(7) . . ?
C41 C44A N9A 38.8(7) . . ?
C40 C44A N9A 34.0(7) . . ?
C43A C44A N9A 113.0(9) . . ?
C39A C44A N9A 127.0(9) . . ?
C42 C44A N9A 101.2(8) . . ?
C39 C44A N9A 98.2(8) . . ?
C41 C44A C43 116.9(7) . . ?
C40 C44A C43 170.2(7) . . ?
C43A C44A C43 91.3(5) . . ?
C39A C44A C43 29.1(5) . . ?
C42 C44A C43 54.1(3) . . ?
C39 C44A C43 106.7(5) . . ?
N9A C44A C43 155.1(8) . . ?
C41 C44A C44 167.5(8) . . ?
C40 C44A C44 119.9(6) . . ?
C43A C44A C44 40.4(4) . . ?
C39A C44A C44 79.7(4) . . ?
C42 C44A C44 105.6(5) . . ?
C39 C44A C44 55.2(3) . . ?
N9A C44A C44 153.2(9) . . ?
C43 C44A C44 51.6(3) . . ?
C41 N9A C40 103.2(18) . . ?
C41 N9A O2A 50.7(11) . . ?
C40 N9A O2A 143(2) . . ?
C41 N9A O1A 172.3(19) . . ?
C40 N9A O1A 69.1(13) . . ?
O2A N9A O1A 135.9(18) . . ?
C41 N9A C44A 53.9(9) . . ?
C40 N9A C44A 52.3(10) . . ?
O2A N9A C44A 104.0(14) . . ?
O1A N9A C44A 118.8(15) . . ?
C40 O1A N9A 40.7(9) . . ?
C41 O2A N9A 45.7(10) . . ?

_diffrn_measured_fraction_theta_max 0.862
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 1007125'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_100k_compound2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C38 H22 Fe N8, 2(C H Cl3), H2 O
;
_chemical_formula_sum            'C40 H26 Cl6 Fe N8 O'
_chemical_formula_weight         903.24

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

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

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

_cell_length_a                   12.4989(2)
_cell_length_b                   22.3803(5)
_cell_length_c                   13.5727(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.489(2)
_cell_angle_gamma                90.00
_cell_volume                     3793.10(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    17941
_cell_measurement_theta_min      2.4580
_cell_measurement_theta_max      38.9910

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28c 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25830
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.06
_reflns_number_total             6702
_reflns_number_gt                6031
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury (Macrae et al., 2006), Diamond (Brandenburg, 2007)
;
_computing_publication_material  'publcif (Westrip, 2010)'

_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)+(0.0685P)²+10.6676P] 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         6702
_refine_ls_number_parameters     513
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.37491(3) 0.167737(18) 0.63117(3) 0.01222(13) Uani 1 1 d . . .
N1 N 0.4719(2) 0.18842(11) 0.74800(19) 0.0148(5) Uani 1 1 d . . .
N2 N 0.5051(2) 0.17405(11) 0.56598(19) 0.0141(5) Uani 1 1 d . . .
N3 N 0.32448(19) 0.15110(11) 0.49241(19) 0.0139(5) Uani 1 1 d . . .
N4 N 0.3788(2) 0.08072(11) 0.66582(18) 0.0149(5) Uani 1 1 d . . .
N5 N 0.24007(19) 0.16183(11) 0.68861(18) 0.0127(5) Uani 1 1 d . . .
N6 N 0.32492(19) 0.25173(11) 0.61996(18) 0.0138(5) Uani 1 1 d . . .
N7 N 0.3724(2) 0.14683(12) 0.33097(19) 0.0173(5) Uani 1 1 d . . .
N8 N 0.1851(2) 0.31687(11) 0.64108(19) 0.0163(5) Uani 1 1 d . . .
C1 C 0.4526(3) 0.19678(14) 0.8427(2) 0.0192(6) Uani 1 1 d . . .
H1 H 0.3811 0.1928 0.8629 0.023 Uiso 1 1 calc R . .
C2 C 0.5333(3) 0.21133(14) 0.9143(2) 0.0225(7) Uani 1 1 d . . .
H2 H 0.5157 0.2161 0.9813 0.027 Uiso 1 1 calc R . .
C3 C 0.6371(3) 0.21857(14) 0.8878(2) 0.0222(7) Uani 1 1 d . . .
H3 H 0.6918 0.2281 0.9361 0.027 Uiso 1 1 calc R . .
C4 C 0.6618(3) 0.21170(13) 0.7876(2) 0.0197(7) Uani 1 1 d . . .
C5 C 0.5760(2) 0.19621(13) 0.7224(2) 0.0156(6) Uani 1 1 d . . .
C6 C 0.7649(3) 0.22085(14) 0.7468(3) 0.0222(7) Uani 1 1 d . . .
H6 H 0.8240 0.2311 0.7898 0.027 Uiso 1 1 calc R . .
C7 C 0.7805(3) 0.21530(14) 0.6483(3) 0.0230(7) Uani 1 1 d . . .
H7 H 0.8496 0.2226 0.6242 0.028 Uiso 1 1 calc R . .
C8 C 0.6942(2) 0.19862(14) 0.5804(2) 0.0190(7) Uani 1 1 d . . .
C9 C 0.5946(2) 0.18900(13) 0.6205(2) 0.0154(6) Uani 1 1 d . . .
C10 C 0.6983(3) 0.19205(14) 0.4770(3) 0.0209(7) Uani 1 1 d . . .
H10 H 0.7640 0.1980 0.4457 0.025 Uiso 1 1 calc R . .
C11 C 0.6070(3) 0.17698(14) 0.4212(2) 0.0190(7) Uani 1 1 d . . .
H11 H 0.6099 0.1728 0.3517 0.023 Uiso 1 1 calc R . .
C12 C 0.5097(2) 0.16780(13) 0.4675(2) 0.0150(6) Uani 1 1 d . . .
C13 C 0.4030(2) 0.15443(13) 0.4259(2) 0.0144(6) Uani 1 1 d . . .
C14 C 0.2629(3) 0.13881(13) 0.3348(2) 0.0175(6) Uani 1 1 d . . .
C15 C 0.2324(2) 0.14088(13) 0.4345(2) 0.0158(6) Uani 1 1 d . . .
C16 C 0.1854(3) 0.13151(15) 0.2575(2) 0.0218(7) Uani 1 1 d . . .
H16 H 0.2050 0.1306 0.1906 0.026 Uiso 1 1 calc R . .
C17 C 0.0797(3) 0.12577(15) 0.2820(2) 0.0240(7) Uani 1 1 d . . .
H17 H 0.0259 0.1211 0.2309 0.029 Uiso 1 1 calc R . .
C18 C 0.0496(3) 0.12668(15) 0.3813(3) 0.0222(7) Uani 1 1 d . . .
H18 H -0.0237 0.1222 0.3955 0.027 Uiso 1 1 calc R . .
C19 C 0.1251(3) 0.13404(14) 0.4585(2) 0.0181(6) Uani 1 1 d . . .
H19 H 0.1048 0.1344 0.5251 0.022 Uiso 1 1 calc R . .
C20 C 0.4562(3) 0.03969(14) 0.6606(2) 0.0184(6) Uani 1 1 d . . .
H20 H 0.5236 0.0515 0.6375 0.022 Uiso 1 1 calc R . .
C21 C 0.4413(3) -0.02050(15) 0.6881(2) 0.0213(7) Uani 1 1 d . . .
H21 H 0.4991 -0.0479 0.6850 0.026 Uiso 1 1 calc R . .
C22 C 0.3442(3) -0.03966(14) 0.7192(2) 0.0214(7) Uani 1 1 d . . .
H22 H 0.3337 -0.0804 0.7362 0.026 Uiso 1 1 calc R . .
C23 C 0.2600(3) 0.00210(14) 0.7258(2) 0.0183(6) Uani 1 1 d . . .
C24 C 0.2835(2) 0.06131(13) 0.7006(2) 0.0154(6) Uani 1 1 d . . .
C25 C 0.1541(3) -0.01047(14) 0.7585(2) 0.0215(7) Uani 1 1 d . . .
H25 H 0.1356 -0.0505 0.7737 0.026 Uiso 1 1 calc R . .
C26 C 0.0796(3) 0.03343(15) 0.7684(2) 0.0206(7) Uani 1 1 d . . .
H26 H 0.0106 0.0234 0.7902 0.025 Uiso 1 1 calc R . .
C27 C 0.1038(2) 0.09490(14) 0.7463(2) 0.0174(6) Uani 1 1 d . . .
C28 C 0.2055(2) 0.10672(14) 0.7128(2) 0.0151(6) Uani 1 1 d . . .
C29 C 0.0349(2) 0.14484(14) 0.7541(2) 0.0179(6) Uani 1 1 d . . .
H29 H -0.0352 0.1396 0.7771 0.021 Uiso 1 1 calc R . .
C30 C 0.0697(2) 0.20123(14) 0.7283(2) 0.0166(6) Uani 1 1 d . . .
H30 H 0.0235 0.2347 0.7337 0.020 Uiso 1 1 calc R . .
C31 C 0.1737(2) 0.20901(13) 0.6940(2) 0.0137(6) Uani 1 1 d . . .
C32 C 0.2252(2) 0.26171(13) 0.6546(2) 0.0137(6) Uani 1 1 d . . .
C33 C 0.2646(2) 0.34582(14) 0.5921(2) 0.0164(6) Uani 1 1 d . . .
C34 C 0.3525(2) 0.30603(13) 0.5795(2) 0.0152(6) Uani 1 1 d . . .
C35 C 0.2668(3) 0.40385(14) 0.5519(2) 0.0216(7) Uani 1 1 d . . .
H35 H 0.2078 0.4302 0.5571 0.026 Uiso 1 1 calc R . .
C36 C 0.3569(3) 0.42107(15) 0.5050(2) 0.0242(7) Uani 1 1 d . . .
H36 H 0.3601 0.4601 0.4779 0.029 Uiso 1 1 calc R . .
C37 C 0.4447(3) 0.38237(15) 0.4961(2) 0.0232(7) Uani 1 1 d . . .
H37 H 0.5062 0.3963 0.4644 0.028 Uiso 1 1 calc R . .
C38 C 0.4439(3) 0.32466(14) 0.5324(2) 0.0187(6) Uani 1 1 d . . .
H38 H 0.5032 0.2987 0.5255 0.022 Uiso 1 1 calc R . .
C39 C 0.8013(3) 0.01616(15) 0.6176(2) 0.0211(7) Uani 1 1 d . . .
H39 H 0.8273 -0.0241 0.6401 0.025 Uiso 1 1 calc R . .
Cl1 Cl 0.76719(7) 0.05786(4) 0.72207(6) 0.0283(2) Uani 1 1 d . . .
Cl2 Cl 0.68895(7) 0.00642(4) 0.53657(6) 0.0305(2) Uani 1 1 d . . .
Cl3 Cl 0.90450(8) 0.05178(5) 0.55596(7) 0.0392(2) Uani 1 1 d . . .
C40 C 0.6414(4) -0.08328(19) 0.9830(3) 0.0390(10) Uani 1 1 d . . .
H40 H 0.5967 -0.1154 0.9508 0.047 Uiso 1 1 calc R . .
Cl4 Cl 0.66903(11) -0.02929(5) 0.89304(8) 0.0526(3) Uani 1 1 d . . .
Cl5 Cl 0.56888(10) -0.05190(5) 1.07879(8) 0.0478(3) Uani 1 1 d . . .
Cl6 Cl 0.76242(9) -0.11593(7) 1.03020(8) 0.0609(4) Uani 1 1 d . . .
O1W O -0.03821(19) 0.32739(11) 0.64836(17) 0.0236(5) Uani 1 1 d D . .
H1W H 0.0283(9) 0.3315(19) 0.654(3) 0.033(12) Uiso 1 1 d D . .
H2W H -0.061(3) 0.3364(19) 0.7039(15) 0.037(12) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.890(3) . ?
Fe1 N5 1.892(3) . ?
Fe1 N6 1.985(3) . ?
Fe1 N3 1.995(3) . ?
Fe1 N4 2.003(3) . ?
Fe1 N1 2.008(3) . ?
N1 C1 1.332(4) . ?
N1 C5 1.372(4) . ?
N2 C12 1.348(4) . ?
N2 C9 1.356(4) . ?
N3 C13 1.364(4) . ?
N3 C15 1.384(4) . ?
N4 C20 1.337(4) . ?
N4 C24 1.372(4) . ?
N5 C31 1.346(4) . ?
N5 C28 1.352(4) . ?
N6 C32 1.369(4) . ?
N6 C34 1.383(4) . ?
N7 C13 1.339(4) . ?
N7 C14 1.383(4) . ?
N8 C32 1.342(4) . ?
N8 C33 1.381(4) . ?
C1 C2 1.408(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(4) . ?
C4 C6 1.439(5) . ?
C5 C9 1.422(4) . ?
C6 C7 1.365(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.437(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(4) . ?
C8 C10 1.415(5) . ?
C10 C11 1.384(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.456(4) . ?
C14 C16 1.407(4) . ?
C14 C15 1.422(4) . ?
C15 C19 1.402(4) . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.412(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.413(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(4) . ?
C23 C25 1.442(5) . ?
C24 C28 1.423(4) . ?
C25 C26 1.364(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.443(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(4) . ?
C27 C29 1.417(4) . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.411(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.456(4) . ?
C33 C35 1.409(4) . ?
C33 C34 1.430(4) . ?
C34 C38 1.398(4) . ?
C35 C36 1.373(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 Cl3 1.759(3) . ?
C39 Cl2 1.760(3) . ?
C39 Cl1 1.765(3) . ?
C39 H39 1.0000 . ?
C40 Cl4 1.763(4) . ?
C40 Cl5 1.763(4) . ?
C40 Cl6 1.774(5) . ?
C40 H40 1.0000 . ?
O1W H1W 0.837(10) . ?
O1W H2W 0.841(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N5 176.41(11) . . ?
N2 Fe1 N6 99.66(10) . . ?
N5 Fe1 N6 79.32(10) . . ?
N2 Fe1 N3 79.35(10) . . ?
N5 Fe1 N3 97.20(10) . . ?
N6 Fe1 N3 91.09(10) . . ?
N2 Fe1 N4 99.78(10) . . ?
N5 Fe1 N4 81.28(10) . . ?
N6 Fe1 N4 160.56(10) . . ?
N3 Fe1 N4 92.50(10) . . ?
N2 Fe1 N1 81.36(11) . . ?
N5 Fe1 N1 102.06(10) . . ?
N6 Fe1 N1 91.12(10) . . ?
N3 Fe1 N1 160.68(11) . . ?
N4 Fe1 N1 91.77(10) . . ?
C1 N1 C5 116.2(3) . . ?
C1 N1 Fe1 131.7(2) . . ?
C5 N1 Fe1 112.1(2) . . ?
C12 N2 C9 119.8(3) . . ?
C12 N2 Fe1 122.1(2) . . ?
C9 N2 Fe1 118.0(2) . . ?
C13 N3 C15 103.7(2) . . ?
C13 N3 Fe1 114.06(19) . . ?
C15 N3 Fe1 142.0(2) . . ?
C20 N4 C24 116.2(3) . . ?
C20 N4 Fe1 131.7(2) . . ?
C24 N4 Fe1 112.1(2) . . ?
C31 N5 C28 119.9(3) . . ?
C31 N5 Fe1 121.9(2) . . ?
C28 N5 Fe1 117.6(2) . . ?
C32 N6 C34 103.8(2) . . ?
C32 N6 Fe1 114.61(19) . . ?
C34 N6 Fe1 141.2(2) . . ?
C13 N7 C14 102.8(3) . . ?
C32 N8 C33 103.0(2) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 116.1(3) . . ?
C5 C4 C6 117.6(3) . . ?
C3 C4 C6 126.2(3) . . ?
N1 C5 C4 125.3(3) . . ?
N1 C5 C9 115.4(3) . . ?
C4 C5 C9 119.3(3) . . ?
C7 C6 C4 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C4 C6 H6 118.9 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C10 116.2(3) . . ?
C9 C8 C7 116.6(3) . . ?
C10 C8 C7 127.2(3) . . ?
N2 C9 C8 123.7(3) . . ?
N2 C9 C5 113.1(3) . . ?
C8 C9 C5 123.1(3) . . ?
C11 C10 C8 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C8 C10 H10 119.9 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N2 C12 C11 120.2(3) . . ?
N2 C12 C13 109.1(3) . . ?
C11 C12 C13 130.6(3) . . ?
N7 C13 N3 116.5(3) . . ?
N7 C13 C12 128.1(3) . . ?
N3 C13 C12 115.3(3) . . ?
N7 C14 C16 129.6(3) . . ?
N7 C14 C15 109.8(3) . . ?
C16 C14 C15 120.6(3) . . ?
N3 C15 C19 131.8(3) . . ?
N3 C15 C14 107.2(3) . . ?
C19 C15 C14 121.0(3) . . ?
C17 C16 C14 117.7(3) . . ?
C17 C16 H16 121.1 . . ?
C14 C16 H16 121.1 . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C15 117.6(3) . . ?
C18 C19 H19 121.2 . . ?
C15 C19 H19 121.2 . . ?
N4 C20 C21 122.5(3) . . ?
N4 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 116.4(3) . . ?
C24 C23 C25 117.6(3) . . ?
C22 C23 C25 125.9(3) . . ?
N4 C24 C23 125.3(3) . . ?
N4 C24 C28 115.1(3) . . ?
C23 C24 C28 119.7(3) . . ?
C26 C25 C23 122.0(3) . . ?
C26 C25 H25 119.0 . . ?
C23 C25 H25 119.0 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C29 116.1(3) . . ?
C28 C27 C26 116.8(3) . . ?
C29 C27 C26 127.1(3) . . ?
N5 C28 C27 123.9(3) . . ?
N5 C28 C24 113.3(3) . . ?
C27 C28 C24 122.8(3) . . ?
C30 C29 C27 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C27 C29 H29 119.9 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N5 C31 C30 120.0(3) . . ?
N5 C31 C32 109.4(3) . . ?
C30 C31 C32 130.5(3) . . ?
N8 C32 N6 116.3(3) . . ?
N8 C32 C31 128.8(3) . . ?
N6 C32 C31 114.7(3) . . ?
N8 C33 C35 130.2(3) . . ?
N8 C33 C34 109.7(3) . . ?
C35 C33 C34 120.0(3) . . ?
N6 C34 C38 131.8(3) . . ?
N6 C34 C33 107.1(3) . . ?
C38 C34 C33 121.1(3) . . ?
C36 C35 C33 117.9(3) . . ?
C36 C35 H35 121.0 . . ?
C33 C35 H35 121.0 . . ?
C35 C36 C37 121.7(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 121.8(3) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C34 117.4(3) . . ?
C37 C38 H38 121.3 . . ?
C34 C38 H38 121.3 . . ?
Cl3 C39 Cl2 109.89(18) . . ?
Cl3 C39 Cl1 110.51(18) . . ?
Cl2 C39 Cl1 110.70(18) . . ?
Cl3 C39 H39 108.6 . . ?
Cl2 C39 H39 108.6 . . ?
Cl1 C39 H39 108.6 . . ?
Cl4 C40 Cl5 111.1(2) . . ?
Cl4 C40 Cl6 110.0(2) . . ?
Cl5 C40 Cl6 110.8(2) . . ?
Cl4 C40 H40 108.3 . . ?
Cl5 C40 H40 108.3 . . ?
Cl6 C40 H40 108.3 . . ?
H1W O1W H2W 105(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C1 178.6(3) . . . . ?
N5 Fe1 N1 C1 -0.3(3) . . . . ?
N6 Fe1 N1 C1 79.0(3) . . . . ?
N3 Fe1 N1 C1 175.5(3) . . . . ?
N4 Fe1 N1 C1 -81.8(3) . . . . ?
N2 Fe1 N1 C5 0.2(2) . . . . ?
N5 Fe1 N1 C5 -178.74(19) . . . . ?
N6 Fe1 N1 C5 -99.4(2) . . . . ?
N3 Fe1 N1 C5 -2.9(4) . . . . ?
N4 Fe1 N1 C5 99.8(2) . . . . ?
N6 Fe1 N2 C12 -87.3(2) . . . . ?
N3 Fe1 N2 C12 2.0(2) . . . . ?
N4 Fe1 N2 C12 92.7(2) . . . . ?
N1 Fe1 N2 C12 -176.9(2) . . . . ?
N6 Fe1 N2 C9 88.6(2) . . . . ?
N3 Fe1 N2 C9 177.9(2) . . . . ?
N4 Fe1 N2 C9 -91.4(2) . . . . ?
N1 Fe1 N2 C9 -1.1(2) . . . . ?
N2 Fe1 N3 C13 -1.9(2) . . . . ?
N5 Fe1 N3 C13 177.1(2) . . . . ?
N6 Fe1 N3 C13 97.7(2) . . . . ?
N4 Fe1 N3 C13 -101.4(2) . . . . ?
N1 Fe1 N3 C13 1.2(4) . . . . ?
N2 Fe1 N3 C15 -175.2(3) . . . . ?
N5 Fe1 N3 C15 3.8(3) . . . . ?
N6 Fe1 N3 C15 -75.6(3) . . . . ?
N4 Fe1 N3 C15 85.3(3) . . . . ?
N1 Fe1 N3 C15 -172.1(3) . . . . ?
N2 Fe1 N4 C20 9.8(3) . . . . ?
N5 Fe1 N4 C20 -173.7(3) . . . . ?
N6 Fe1 N4 C20 -170.2(3) . . . . ?
N3 Fe1 N4 C20 89.4(3) . . . . ?
N1 Fe1 N4 C20 -71.8(3) . . . . ?
N2 Fe1 N4 C24 -170.0(2) . . . . ?
N5 Fe1 N4 C24 6.5(2) . . . . ?
N6 Fe1 N4 C24 10.0(4) . . . . ?
N3 Fe1 N4 C24 -90.4(2) . . . . ?
N1 Fe1 N4 C24 108.5(2) . . . . ?
N6 Fe1 N5 C31 2.4(2) . . . . ?
N3 Fe1 N5 C31 -87.4(2) . . . . ?
N4 Fe1 N5 C31 -178.8(2) . . . . ?
N1 Fe1 N5 C31 91.3(2) . . . . ?
N6 Fe1 N5 C28 173.9(2) . . . . ?
N3 Fe1 N5 C28 84.1(2) . . . . ?
N4 Fe1 N5 C28 -7.3(2) . . . . ?
N1 Fe1 N5 C28 -97.3(2) . . . . ?
N2 Fe1 N6 C32 175.2(2) . . . . ?
N5 Fe1 N6 C32 -1.3(2) . . . . ?
N3 Fe1 N6 C32 95.8(2) . . . . ?
N4 Fe1 N6 C32 -4.9(4) . . . . ?
N1 Fe1 N6 C32 -103.4(2) . . . . ?
N2 Fe1 N6 C34 3.4(3) . . . . ?
N5 Fe1 N6 C34 -173.1(3) . . . . ?
N3 Fe1 N6 C34 -76.0(3) . . . . ?
N4 Fe1 N6 C34 -176.7(3) . . . . ?
N1 Fe1 N6 C34 84.8(3) . . . . ?
C5 N1 C1 C2 -1.5(4) . . . . ?
Fe1 N1 C1 C2 -179.9(2) . . . . ?
N1 C1 C2 C3 1.2(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C2 C3 C4 C6 176.5(3) . . . . ?
C1 N1 C5 C4 0.4(4) . . . . ?
Fe1 N1 C5 C4 179.1(2) . . . . ?
C1 N1 C5 C9 -178.0(3) . . . . ?
Fe1 N1 C5 C9 0.7(3) . . . . ?
C3 C4 C5 N1 1.1(4) . . . . ?
C6 C4 C5 N1 -177.0(3) . . . . ?
C3 C4 C5 C9 179.5(3) . . . . ?
C6 C4 C5 C9 1.4(4) . . . . ?
C5 C4 C6 C7 0.4(5) . . . . ?
C3 C4 C6 C7 -177.5(3) . . . . ?
C4 C6 C7 C8 -1.4(5) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C6 C7 C8 C10 179.0(3) . . . . ?
C12 N2 C9 C8 0.0(4) . . . . ?
Fe1 N2 C9 C8 -176.0(2) . . . . ?
C12 N2 C9 C5 177.7(3) . . . . ?
Fe1 N2 C9 C5 1.7(3) . . . . ?
C10 C8 C9 N2 0.1(4) . . . . ?
C7 C8 C9 N2 178.8(3) . . . . ?
C10 C8 C9 C5 -177.4(3) . . . . ?
C7 C8 C9 C5 1.4(4) . . . . ?
N1 C5 C9 N2 -1.5(4) . . . . ?
C4 C5 C9 N2 180.0(3) . . . . ?
N1 C5 C9 C8 176.2(3) . . . . ?
C4 C5 C9 C8 -2.3(4) . . . . ?
C9 C8 C10 C11 0.1(4) . . . . ?
C7 C8 C10 C11 -178.5(3) . . . . ?
C8 C10 C11 C12 -0.4(5) . . . . ?
C9 N2 C12 C11 -0.3(4) . . . . ?
Fe1 N2 C12 C11 175.5(2) . . . . ?
C9 N2 C12 C13 -177.4(3) . . . . ?
Fe1 N2 C12 C13 -1.6(3) . . . . ?
C10 C11 C12 N2 0.5(4) . . . . ?
C10 C11 C12 C13 177.0(3) . . . . ?
C14 N7 C13 N3 1.2(3) . . . . ?
C14 N7 C13 C12 -176.7(3) . . . . ?
C15 N3 C13 N7 -0.7(3) . . . . ?
Fe1 N3 C13 N7 -176.5(2) . . . . ?
C15 N3 C13 C12 177.4(2) . . . . ?
Fe1 N3 C13 C12 1.6(3) . . . . ?
N2 C12 C13 N7 177.8(3) . . . . ?
C11 C12 C13 N7 1.0(5) . . . . ?
N2 C12 C13 N3 -0.1(4) . . . . ?
C11 C12 C13 N3 -176.9(3) . . . . ?
C13 N7 C14 C16 176.7(3) . . . . ?
C13 N7 C14 C15 -1.1(3) . . . . ?
C13 N3 C15 C19 -179.0(3) . . . . ?
Fe1 N3 C15 C19 -5.3(6) . . . . ?
C13 N3 C15 C14 -0.1(3) . . . . ?
Fe1 N3 C15 C14 173.7(2) . . . . ?
N7 C14 C15 N3 0.8(3) . . . . ?
C16 C14 C15 N3 -177.3(3) . . . . ?
N7 C14 C15 C19 179.8(3) . . . . ?
C16 C14 C15 C19 1.8(5) . . . . ?
N7 C14 C16 C17 -178.4(3) . . . . ?
C15 C14 C16 C17 -0.8(5) . . . . ?
C14 C16 C17 C18 -0.5(5) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C15 0.3(5) . . . . ?
N3 C15 C19 C18 177.3(3) . . . . ?
C14 C15 C19 C18 -1.6(4) . . . . ?
C24 N4 C20 C21 0.6(4) . . . . ?
Fe1 N4 C20 C21 -179.1(2) . . . . ?
N4 C20 C21 C22 1.8(5) . . . . ?
C20 C21 C22 C23 -1.6(5) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C21 C22 C23 C25 -178.9(3) . . . . ?
C20 N4 C24 C23 -3.4(4) . . . . ?
Fe1 N4 C24 C23 176.4(2) . . . . ?
C20 N4 C24 C28 175.2(3) . . . . ?
Fe1 N4 C24 C28 -5.0(3) . . . . ?
C22 C23 C24 N4 3.6(5) . . . . ?
C25 C23 C24 N4 -178.2(3) . . . . ?
C22 C23 C24 C28 -175.0(3) . . . . ?
C25 C23 C24 C28 3.2(4) . . . . ?
C24 C23 C25 C26 -2.2(5) . . . . ?
C22 C23 C25 C26 175.8(3) . . . . ?
C23 C25 C26 C27 0.0(5) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C25 C26 C27 C29 -179.3(3) . . . . ?
C31 N5 C28 C27 -1.6(4) . . . . ?
Fe1 N5 C28 C27 -173.3(2) . . . . ?
C31 N5 C28 C24 178.2(3) . . . . ?
Fe1 N5 C28 C24 6.6(3) . . . . ?
C29 C27 C28 N5 0.2(4) . . . . ?
C26 C27 C28 N5 179.7(3) . . . . ?
C29 C27 C28 C24 -179.7(3) . . . . ?
C26 C27 C28 C24 -0.2(4) . . . . ?
N4 C24 C28 N5 -0.7(4) . . . . ?
C23 C24 C28 N5 178.1(3) . . . . ?
N4 C24 C28 C27 179.2(3) . . . . ?
C23 C24 C28 C27 -2.1(4) . . . . ?
C28 C27 C29 C30 0.6(4) . . . . ?
C26 C27 C29 C30 -178.9(3) . . . . ?
C27 C29 C30 C31 0.1(5) . . . . ?
C28 N5 C31 C30 2.3(4) . . . . ?
Fe1 N5 C31 C30 173.6(2) . . . . ?
C28 N5 C31 C32 -174.0(2) . . . . ?
Fe1 N5 C31 C32 -2.8(3) . . . . ?
C29 C30 C31 N5 -1.6(4) . . . . ?
C29 C30 C31 C32 173.9(3) . . . . ?
C33 N8 C32 N6 0.8(3) . . . . ?
C33 N8 C32 C31 -173.6(3) . . . . ?
C34 N6 C32 N8 -0.1(3) . . . . ?
Fe1 N6 C32 N8 -174.9(2) . . . . ?
C34 N6 C32 C31 175.0(2) . . . . ?
Fe1 N6 C32 C31 0.3(3) . . . . ?
N5 C31 C32 N8 175.9(3) . . . . ?
C30 C31 C32 N8 0.0(5) . . . . ?
N5 C31 C32 N6 1.4(3) . . . . ?
C30 C31 C32 N6 -174.5(3) . . . . ?
C32 N8 C33 C35 175.3(3) . . . . ?
C32 N8 C33 C34 -1.1(3) . . . . ?
C32 N6 C34 C38 -179.7(3) . . . . ?
Fe1 N6 C34 C38 -7.4(6) . . . . ?
C32 N6 C34 C33 -0.6(3) . . . . ?
Fe1 N6 C34 C33 171.7(2) . . . . ?
N8 C33 C34 N6 1.1(3) . . . . ?
C35 C33 C34 N6 -175.8(3) . . . . ?
N8 C33 C34 C38 -179.6(3) . . . . ?
C35 C33 C34 C38 3.5(4) . . . . ?
N8 C33 C35 C36 -178.9(3) . . . . ?
C34 C33 C35 C36 -2.8(5) . . . . ?
C33 C35 C36 C37 0.4(5) . . . . ?
C35 C36 C37 C38 1.3(5) . . . . ?
C36 C37 C38 C34 -0.6(5) . . . . ?
N6 C34 C38 C37 177.3(3) . . . . ?
C33 C34 C38 C37 -1.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W N8 0.837(10) 2.002(15) 2.807(3) 161(4) .
O1W H2W N7 0.841(10) 1.985(11) 2.822(4) 174(4) 4_566

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.816
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.096

_database_code_depnum_ccdc_archive 'CCDC 1007126'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 B2 F8 Fe N8'
_chemical_formula_sum            'C40 H28 B2 F8 Fe N8'
_chemical_formula_weight         850.17

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'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   17.3040(9)
_cell_length_b                   11.3617(6)
_cell_length_c                   19.0159(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3738.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    100
_cell_measurement_theta_min      12
_cell_measurement_theta_max      20

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9714
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(1)
_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  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13003
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         29.05
_reflns_number_total             4348
_reflns_number_gt                2053
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       'HKL DENZO'
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'WINGX V1.80.03'

_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.
 The crystal analysis shows a solvent-accessible void of 67 3 but no residual
 electron density has been found.
;

_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)+(0.1340P)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         4348
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2410
_refine_ls_wR_factor_gt          0.1937
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.015

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.5000 0.22633(11) 0.2500 0.0241(4) Uani 1 2 d S . .
N1 N 0.4326(3) 0.0857(4) 0.3059(3) 0.0252(12) Uani 1 1 d . . .
N2 N 0.5224(3) 0.2551(5) 0.3568(3) 0.0269(12) Uani 1 1 d . . .
N3 N 0.5929(3) 0.3639(4) 0.2533(3) 0.0246(11) Uani 1 1 d . . .
N4 N 0.6541(3) 0.4933(5) 0.3228(3) 0.0302(13) Uani 1 1 d . . .
C1 C 0.3930(4) -0.0036(6) 0.2809(3) 0.0294(15) Uani 1 1 d . . .
C2 C 0.3579(4) -0.0865(5) 0.3253(4) 0.0352(17) Uani 1 1 d . . .
H2 H 0.3329 -0.1514 0.3059 0.042 Uiso 1 1 calc R . .
C3 C 0.3598(4) -0.0733(6) 0.3963(4) 0.0329(16) Uani 1 1 d . . .
H3 H 0.3356 -0.1277 0.4254 0.039 Uiso 1 1 calc R . .
C4 C 0.3985(4) 0.0224(6) 0.4247(3) 0.0305(15) Uani 1 1 d . . .
C5 C 0.4361(3) 0.0977(5) 0.3778(3) 0.0241(14) Uani 1 1 d . . .
C6 C 0.4018(4) 0.0504(6) 0.4988(4) 0.0368(17) Uani 1 1 d . . .
H6 H 0.3746 0.0037 0.5305 0.044 Uiso 1 1 calc R . .
C7 C 0.4427(4) 0.1417(6) 0.5231(3) 0.0323(16) Uani 1 1 d . . .
H7 H 0.4428 0.1568 0.5712 0.039 Uiso 1 1 calc R . .
C8 C 0.4862(4) 0.2165(6) 0.4779(4) 0.0330(16) Uani 1 1 d . . .
C9 C 0.4822(3) 0.1914(5) 0.4047(3) 0.0231(14) Uani 1 1 d . . .
C10 C 0.5323(4) 0.3117(6) 0.4981(4) 0.0375(17) Uani 1 1 d . . .
H10 H 0.5349 0.3328 0.5453 0.045 Uiso 1 1 calc R . .
C11 C 0.5733(4) 0.3741(6) 0.4497(3) 0.0370(17) Uani 1 1 d . . .
H11 H 0.6046 0.4364 0.4636 0.044 Uiso 1 1 calc R . .
C12 C 0.5677(3) 0.3427(5) 0.3779(3) 0.0269(14) Uani 1 1 d . . .
C13 C 0.6065(4) 0.4002(5) 0.3190(3) 0.0282(15) Uani 1 1 d . . .
C14 C 0.6732(4) 0.5240(6) 0.2544(3) 0.0284(15) Uani 1 1 d . . .
C15 C 0.6354(4) 0.4419(5) 0.2110(3) 0.0245(14) Uani 1 1 d . . .
C16 C 0.7185(4) 0.6148(6) 0.2267(4) 0.0313(15) Uani 1 1 d . . .
H16 H 0.7444 0.6673 0.2559 0.038 Uiso 1 1 calc R . .
C17 C 0.7235(4) 0.6234(6) 0.1562(3) 0.0301(15) Uani 1 1 d . . .
H17 H 0.7516 0.6847 0.1363 0.036 Uiso 1 1 calc R . .
C18 C 0.6862(3) 0.5397(5) 0.1112(4) 0.0290(15) Uani 1 1 d . . .
H18 H 0.6915 0.5463 0.0627 0.035 Uiso 1 1 calc R . .
C19 C 0.6427(4) 0.4496(6) 0.1389(3) 0.0294(15) Uani 1 1 d . . .
H19 H 0.6188 0.3950 0.1097 0.035 Uiso 1 1 calc R . .
C20 C 0.3877(4) -0.0152(6) 0.2017(3) 0.0379(17) Uani 1 1 d . . .
H20A H 0.4152 0.0484 0.1799 0.046 Uiso 1 1 calc R . .
H20B H 0.3344 -0.0128 0.1876 0.046 Uiso 1 1 calc R . .
H20C H 0.4100 -0.0888 0.1874 0.046 Uiso 1 1 calc R . .
B1 B 0.7367(5) 0.7068(7) 0.4373(4) 0.0377(19) Uani 1 1 d . . .
F1 F 0.8046(3) 0.6555(5) 0.4140(3) 0.0861(18) Uani 1 1 d . . .
F2 F 0.6817(4) 0.6218(5) 0.4458(3) 0.094(2) Uani 1 1 d . . .
F3 F 0.7142(3) 0.7827(5) 0.3846(3) 0.0893(19) Uani 1 1 d . . .
F4 F 0.7490(2) 0.7614(4) 0.4985(2) 0.0592(14) Uani 1 1 d . . .
H1N H 0.665(4) 0.530(6) 0.359(4) 0.03(2) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe N2 2.092(5) 4_655 ?
Fe N2 2.092(5) . ?
Fe N1 2.246(5) . ?
Fe N1 2.246(5) 4_655 ?
Fe N3 2.243(5) . ?
Fe N3 2.243(5) 4_655 ?
N1 C1 1.314(8) . ?
N1 C5 1.375(8) . ?
N2 C12 1.329(8) . ?
N2 C9 1.357(8) . ?
N3 C13 1.337(7) . ?
N3 C15 1.404(8) . ?
N4 C13 1.343(8) . ?
N4 C14 1.386(8) . ?
N4 H1N 0.83(7) . ?
C1 C2 1.404(9) . ?
C1 C20 1.514(9) . ?
C2 C3 1.359(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(8) . ?
C4 C6 1.446(9) . ?
C5 C9 1.425(8) . ?
C6 C7 1.339(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.424(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.421(9) . ?
C8 C10 1.398(10) . ?
C10 C11 1.362(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.414(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.460(9) . ?
C14 C16 1.399(9) . ?
C14 C15 1.407(9) . ?
C15 C19 1.378(8) . ?
C16 C17 1.348(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.432(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 F4 1.336(9) . ?
B1 F1 1.384(9) . ?
B1 F2 1.366(9) . ?
B1 F3 1.379(9) . ?

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
N2 Fe N2 162.0(3) 4_655 . ?
N2 Fe N1 118.3(2) 4_655 . ?
N2 Fe N1 75.4(2) . . ?
N2 Fe N1 75.40(19) 4_655 4_655 ?
N2 Fe N1 118.33(19) . 4_655 ?
N1 Fe N1 89.3(2) . 4_655 ?
N2 Fe N3 92.90(19) 4_655 . ?
N2 Fe N3 74.43(19) . . ?
N1 Fe N3 148.74(18) . . ?
N1 Fe N3 97.81(18) 4_655 . ?
N2 Fe N3 74.43(19) 4_655 4_655 ?
N2 Fe N3 92.90(19) . 4_655 ?
N1 Fe N3 97.81(18) . 4_655 ?
N1 Fe N3 148.74(18) 4_655 4_655 ?
N3 Fe N3 91.7(3) . 4_655 ?
C1 N1 C5 117.4(5) . . ?
C1 N1 Fe 130.4(4) . . ?
C5 N1 Fe 112.1(4) . . ?
C12 N2 C9 119.9(6) . . ?
C12 N2 Fe 121.3(4) . . ?
C9 N2 Fe 118.3(4) . . ?
C13 N3 C15 104.4(5) . . ?
C13 N3 Fe 111.5(4) . . ?
C15 N3 Fe 143.0(4) . . ?
C13 N4 C14 107.1(5) . . ?
C13 N4 H1N 126(5) . . ?
C14 N4 H1N 127(5) . . ?
N1 C1 C2 121.7(6) . . ?
N1 C1 C20 117.4(6) . . ?
C2 C1 C20 120.9(6) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 117.2(6) . . ?
C5 C4 C6 117.9(6) . . ?
C3 C4 C6 124.8(6) . . ?
N1 C5 C4 123.5(6) . . ?
N1 C5 C9 117.1(5) . . ?
C4 C5 C9 119.3(6) . . ?
C7 C6 C4 121.9(6) . . ?
C7 C6 H6 119.1 . . ?
C4 C6 H6 119.0 . . ?
C6 C7 C8 122.2(6) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C9 C8 C10 116.9(6) . . ?
C9 C8 C7 116.4(6) . . ?
C10 C8 C7 126.7(6) . . ?
N2 C9 C8 121.7(6) . . ?
N2 C9 C5 116.4(6) . . ?
C8 C9 C5 121.9(6) . . ?
C11 C10 C8 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C8 C10 H10 119.5 . . ?
C10 C11 C12 119.0(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N2 C12 C11 121.5(6) . . ?
N2 C12 C13 111.9(5) . . ?
C11 C12 C13 126.6(6) . . ?
N3 C13 N4 113.6(6) . . ?
N3 C13 C12 119.9(6) . . ?
N4 C13 C12 126.4(6) . . ?
C16 C14 C15 121.9(6) . . ?
C16 C14 N4 132.3(6) . . ?
C15 C14 N4 105.9(5) . . ?
N3 C15 C14 109.0(5) . . ?
N3 C15 C19 131.1(6) . . ?
C14 C15 C19 119.9(5) . . ?
C14 C16 C17 117.7(6) . . ?
C14 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C15 118.6(6) . . ?
C18 C19 H19 120.7 . . ?
C15 C19 H19 120.7 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F4 B1 F1 109.9(7) . . ?
F4 B1 F2 109.6(7) . . ?
F1 B1 F2 109.4(7) . . ?
F4 B1 F3 112.8(6) . . ?
F1 B1 F3 105.7(7) . . ?
F2 B1 F3 109.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.869
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.153
_database_code_depnum_ccdc_archive 'CCDC 1007127'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_100k_Compound4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C40 H26 Fe N8, 2(C H Cl3)
;
_chemical_formula_sum            'C42 H28 Cl6 Fe N8'
_chemical_formula_weight         913.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.9911(2)
_cell_length_b                   21.4295(3)
_cell_length_c                   16.4722(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.524(2)
_cell_angle_gamma                90.00
_cell_volume                     3876.00(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    14238
_cell_measurement_theta_min      2.6410
_cell_measurement_theta_max      39.1110

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25789
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.06
_reflns_number_total             6846
_reflns_number_gt                6131
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury (Macrae et al., 2006), Diamond (Brandenburg, 2007)
;
_computing_publication_material  'publcif (Westrip, 2010)'

_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)+(0.0530P)²+6.0731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6846
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.40405(3) 0.437187(15) 0.24091(2) 0.01426(11) Uani 1 1 d . . .
N1 N 0.44404(19) 0.50248(9) 0.15192(12) 0.0174(4) Uani 1 1 d . . .
N2 N 0.24434(19) 0.46561(9) 0.21216(12) 0.0167(4) Uani 1 1 d . . .
N3 N 0.30742(19) 0.38809(9) 0.31734(12) 0.0175(4) Uani 1 1 d . . .
N4 N 0.4696(2) 0.49537(10) 0.33407(13) 0.0192(5) Uani 1 1 d . . .
N5 N 0.55596(19) 0.39766(9) 0.26652(12) 0.0161(4) Uani 1 1 d . . .
N6 N 0.39868(18) 0.36820(9) 0.15953(12) 0.0153(4) Uani 1 1 d . . .
N7 N 0.1165(2) 0.36931(10) 0.36521(13) 0.0211(5) Uani 1 1 d . . .
N8 N 0.49902(19) 0.28180(9) 0.11225(13) 0.0184(4) Uani 1 1 d . . .
C1 C 0.5487(2) 0.52495(12) 0.12356(15) 0.0203(5) Uani 1 1 d . . .
C2 C 0.5483(3) 0.56815(12) 0.05887(16) 0.0244(6) Uani 1 1 d . . .
H2 H 0.6239 0.5834 0.0412 0.029 Uiso 1 1 calc R . .
C3 C 0.4430(3) 0.58880(12) 0.02077(16) 0.0246(6) Uani 1 1 d . . .
H3 H 0.4450 0.6173 -0.0233 0.030 Uiso 1 1 calc R . .
C4 C 0.3317(3) 0.56681(12) 0.04848(16) 0.0223(6) Uani 1 1 d . . .
C5 C 0.3384(2) 0.52508(11) 0.11481(15) 0.0175(5) Uani 1 1 d . . .
C6 C 0.2136(3) 0.58446(12) 0.01539(17) 0.0260(6) Uani 1 1 d . . .
H6 H 0.2083 0.6121 -0.0297 0.031 Uiso 1 1 calc R . .
C7 C 0.1092(3) 0.56293(13) 0.04643(18) 0.0277(6) Uani 1 1 d . . .
H7 H 0.0328 0.5749 0.0220 0.033 Uiso 1 1 calc R . .
C8 C 0.1132(2) 0.52230(12) 0.11573(17) 0.0233(6) Uani 1 1 d . . .
C9 C 0.2281(2) 0.50439(11) 0.14800(15) 0.0180(5) Uani 1 1 d . . .
C10 C 0.0113(3) 0.49759(13) 0.15452(18) 0.0269(6) Uani 1 1 d . . .
H10 H -0.0687 0.5082 0.1351 0.032 Uiso 1 1 calc R . .
C11 C 0.0278(2) 0.45822(13) 0.22037(17) 0.0251(6) Uani 1 1 d . . .
H11 H -0.0407 0.4421 0.2467 0.030 Uiso 1 1 calc R . .
C12 C 0.1460(2) 0.44209(11) 0.24834(15) 0.0182(5) Uani 1 1 d . . .
C13 C 0.1855(2) 0.39973(11) 0.31261(15) 0.0173(5) Uani 1 1 d . . .
C14 C 0.2022(2) 0.33397(11) 0.40828(15) 0.0197(5) Uani 1 1 d . . .
C15 C 0.3204(2) 0.34450(11) 0.37847(15) 0.0174(5) Uani 1 1 d . . .
C16 C 0.1862(3) 0.29176(13) 0.47246(16) 0.0240(6) Uani 1 1 d . . .
H16 H 0.1081 0.2850 0.4934 0.029 Uiso 1 1 calc R . .
C17 C 0.2868(3) 0.26073(13) 0.50382(17) 0.0262(6) Uani 1 1 d . . .
H17 H 0.2780 0.2323 0.5474 0.031 Uiso 1 1 calc R . .
C18 C 0.4035(3) 0.27008(12) 0.47264(16) 0.0255(6) Uani 1 1 d . . .
H18 H 0.4708 0.2472 0.4952 0.031 Uiso 1 1 calc R . .
C19 C 0.4218(2) 0.31162(12) 0.41034(15) 0.0207(5) Uani 1 1 d . . .
H19 H 0.5004 0.3177 0.3898 0.025 Uiso 1 1 calc R . .
C20 C 0.4233(3) 0.54683(12) 0.36818(16) 0.0229(6) Uani 1 1 d . . .
C21 C 0.4907(3) 0.57958(13) 0.43008(17) 0.0284(6) Uani 1 1 d . . .
H21 H 0.4569 0.6163 0.4523 0.034 Uiso 1 1 calc R . .
C22 C 0.6027(3) 0.55990(13) 0.45857(18) 0.0300(7) Uani 1 1 d . . .
H22 H 0.6463 0.5826 0.4999 0.036 Uiso 1 1 calc R . .
C23 C 0.6529(3) 0.50506(12) 0.42554(16) 0.0236(6) Uani 1 1 d . . .
C24 C 0.5814(2) 0.47570(12) 0.36380(15) 0.0193(5) Uani 1 1 d . . .
C25 C 0.7690(3) 0.47892(14) 0.44919(17) 0.0275(6) Uani 1 1 d . . .
H25 H 0.8167 0.4987 0.4913 0.033 Uiso 1 1 calc R . .
C26 C 0.8136(3) 0.42682(13) 0.41368(17) 0.0257(6) Uani 1 1 d . . .
H26 H 0.8911 0.4109 0.4309 0.031 Uiso 1 1 calc R . .
C27 C 0.7430(2) 0.39603(12) 0.35000(15) 0.0208(5) Uani 1 1 d . . .
C28 C 0.6291(2) 0.42138(11) 0.32682(15) 0.0174(5) Uani 1 1 d . . .
C29 C 0.7793(2) 0.34243(12) 0.30647(16) 0.0217(5) Uani 1 1 d . . .
H29 H 0.8559 0.3235 0.3194 0.026 Uiso 1 1 calc R . .
C30 C 0.7040(2) 0.31770(12) 0.24575(15) 0.0198(5) Uani 1 1 d . . .
H30 H 0.7282 0.2817 0.2169 0.024 Uiso 1 1 calc R . .
C31 C 0.5904(2) 0.34629(11) 0.22654(15) 0.0168(5) Uani 1 1 d . . .
C32 C 0.4976(2) 0.32920(11) 0.16522(15) 0.0165(5) Uani 1 1 d . . .
C33 C 0.3917(2) 0.29028(12) 0.06739(15) 0.0190(5) Uani 1 1 d . . .
C34 C 0.3285(2) 0.34350(11) 0.09619(15) 0.0164(5) Uani 1 1 d . . .
C35 C 0.3430(2) 0.25607(13) 0.00057(17) 0.0252(6) Uani 1 1 d . . .
H35 H 0.3832 0.2199 -0.0181 0.030 Uiso 1 1 calc R . .
C36 C 0.2361(3) 0.27626(13) -0.03693(17) 0.0276(6) Uani 1 1 d . . .
H36 H 0.2036 0.2545 -0.0832 0.033 Uiso 1 1 calc R . .
C37 C 0.1736(2) 0.32859(13) -0.00823(17) 0.0242(6) Uani 1 1 d . . .
H37 H 0.0995 0.3411 -0.0353 0.029 Uiso 1 1 calc R . .
C38 C 0.2175(2) 0.36231(12) 0.05862(15) 0.0199(5) Uani 1 1 d . . .
H38 H 0.1739 0.3970 0.0783 0.024 Uiso 1 1 calc R . .
C39 C 0.6672(3) 0.50390(13) 0.16187(18) 0.0271(6) Uani 1 1 d . . .
H39A H 0.6697 0.5138 0.2200 0.041 Uiso 1 1 calc R . .
H39B H 0.7342 0.5253 0.1361 0.041 Uiso 1 1 calc R . .
H39C H 0.6757 0.4587 0.1547 0.041 Uiso 1 1 calc R . .
C40 C 0.3004(3) 0.56936(13) 0.34009(18) 0.0290(6) Uani 1 1 d . . .
H40A H 0.2403 0.5363 0.3478 0.044 Uiso 1 1 calc R . .
H40B H 0.3011 0.5804 0.2824 0.044 Uiso 1 1 calc R . .
H40C H 0.2788 0.6062 0.3716 0.044 Uiso 1 1 calc R . .
C99A C 0.0876(7) 0.3469(2) 0.6836(3) 0.0248(10) Uani 0.90(2) 1 d P A 1
H99 H 0.0715 0.3077 0.6519 0.030 Uiso 0.90(2) 1 calc PR A 1
Cl4A Cl 0.0208(2) 0.34039(12) 0.77754(18) 0.0489(7) Uani 0.90(2) 1 d P A 1
Cl5A Cl 0.0266(3) 0.41022(17) 0.6281(2) 0.0473(7) Uani 0.90(2) 1 d P A 1
Cl6A Cl 0.2482(2) 0.3567(2) 0.6988(2) 0.0461(5) Uani 0.90(2) 1 d P A 1
C99B C 0.125(5) 0.350(3) 0.688(4) 0.0248(10) Uani 0.10(2) 1 d P A 2
H99B H 0.1284 0.3082 0.6625 0.030 Uiso 0.10(2) 1 calc PR A 2
Cl4B Cl 0.034(4) 0.3405(12) 0.786(2) 0.095(14) Uani 0.10(2) 1 d P A 2
Cl5B Cl 0.011(3) 0.4016(18) 0.616(2) 0.082(12) Uani 0.10(2) 1 d P A 2
Cl6B Cl 0.246(3) 0.3704(15) 0.700(2) 0.0461(5) Uani 0.10(2) 1 d P A 2
C98 C 0.4080(3) 0.74082(14) 0.24185(18) 0.0334(7) Uani 1 1 d . . .
H98 H 0.4139 0.7818 0.2132 0.040 Uiso 1 1 calc R . .
Cl1 Cl 0.47707(9) 0.68401(5) 0.18323(6) 0.0581(3) Uani 1 1 d . . .
Cl2 Cl 0.48789(11) 0.74700(6) 0.33650(6) 0.0714(4) Uani 1 1 d . . .
Cl3 Cl 0.25533(8) 0.72488(4) 0.25425(6) 0.0520(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.087(2) . ?
Fe1 N2 1.898(2) . ?
Fe1 N3 1.984(2) . ?
Fe1 N4 2.081(2) . ?
Fe1 N5 1.903(2) . ?
Fe1 N6 1.995(2) . ?
N1 C1 1.349(3) . ?
N1 C5 1.376(3) . ?
N2 C9 1.350(3) . ?
N2 C12 1.354(3) . ?
N3 C13 1.362(3) . ?
N3 C15 1.376(3) . ?
N4 C20 1.348(3) . ?
N4 C24 1.369(4) . ?
N5 C31 1.346(3) . ?
N5 C28 1.349(3) . ?
N6 C32 1.371(3) . ?
N6 C34 1.376(3) . ?
N7 C13 1.345(3) . ?
N7 C14 1.380(3) . ?
N8 C32 1.339(3) . ?
N8 C33 1.376(3) . ?
C1 C2 1.412(4) . ?
C1 C39 1.492(4) . ?
C2 C3 1.366(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(4) . ?
C4 C6 1.436(4) . ?
C5 C9 1.422(4) . ?
C6 C7 1.357(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.435(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(4) . ?
C8 C10 1.417(4) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.447(4) . ?
C14 C16 1.408(4) . ?
C14 C15 1.427(4) . ?
C15 C19 1.401(4) . ?
C16 C17 1.371(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.419(4) . ?
C20 C40 1.490(4) . ?
C21 C22 1.365(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.417(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(4) . ?
C23 C25 1.431(4) . ?
C24 C28 1.424(4) . ?
C25 C26 1.362(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.437(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(4) . ?
C27 C29 1.420(4) . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.414(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.450(4) . ?
C33 C35 1.408(4) . ?
C33 C34 1.427(3) . ?
C34 C38 1.403(4) . ?
C35 C36 1.374(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.408(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C99A Cl4A 1.748(6) . ?
C99A Cl5A 1.751(6) . ?
C99A Cl6A 1.784(8) . ?
C99A H99 1.0000 . ?
C99B Cl6B 1.40(6) . ?
C99B Cl4B 1.94(6) . ?
C99B Cl5B 2.01(7) . ?
C99B H99B 1.0000 . ?
C98 Cl3 1.734(3) . ?
C98 Cl1 1.748(3) . ?
C98 Cl2 1.760(3) . ?
C98 H98 1.0000 . ?

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
N2 Fe1 N1 80.25(8) . . ?
N3 Fe1 N1 159.42(9) . . ?
N4 Fe1 N1 92.26(8) . . ?
N5 Fe1 N1 104.14(8) . . ?
N6 Fe1 N1 91.47(8) . . ?
N2 Fe1 N3 79.26(9) . . ?
N2 Fe1 N4 106.15(9) . . ?
N2 Fe1 N5 172.24(9) . . ?
N2 Fe1 N6 94.04(9) . . ?
N3 Fe1 N4 91.58(8) . . ?
N5 Fe1 N3 96.44(8) . . ?
N3 Fe1 N6 91.87(8) . . ?
N5 Fe1 N4 80.28(9) . . ?
N6 Fe1 N4 159.80(9) . . ?
N5 Fe1 N6 79.56(8) . . ?
C1 N1 C5 115.8(2) . . ?
C1 N1 Fe1 133.75(18) . . ?
C5 N1 Fe1 110.38(16) . . ?
C9 N2 C12 119.6(2) . . ?
C9 N2 Fe1 118.78(17) . . ?
C12 N2 Fe1 121.19(17) . . ?
C13 N3 C15 103.7(2) . . ?
C13 N3 Fe1 114.79(16) . . ?
C15 N3 Fe1 141.53(18) . . ?
C20 N4 C24 116.9(2) . . ?
C20 N4 Fe1 132.28(19) . . ?
C24 N4 Fe1 110.83(16) . . ?
C31 N5 C28 119.8(2) . . ?
C31 N5 Fe1 121.23(17) . . ?
C28 N5 Fe1 118.93(17) . . ?
C32 N6 C34 103.5(2) . . ?
C32 N6 Fe1 113.95(16) . . ?
C34 N6 Fe1 142.55(17) . . ?
C13 N7 C14 101.9(2) . . ?
C32 N8 C33 102.4(2) . . ?
N1 C1 C2 121.4(2) . . ?
N1 C1 C39 119.2(2) . . ?
C2 C1 C39 119.4(2) . . ?
C3 C2 C1 122.2(3) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 118.3(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C6 125.0(2) . . ?
C5 C4 C6 118.4(2) . . ?
N1 C5 C4 125.5(2) . . ?
N1 C5 C9 115.9(2) . . ?
C4 C5 C9 118.6(2) . . ?
C7 C6 C4 122.1(3) . . ?
C7 C6 H6 118.9 . . ?
C4 C6 H6 118.9 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C10 116.3(2) . . ?
C9 C8 C7 117.6(2) . . ?
C10 C8 C7 126.1(3) . . ?
N2 C9 C8 123.4(2) . . ?
N2 C9 C5 114.1(2) . . ?
C8 C9 C5 122.5(2) . . ?
C11 C10 C8 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C8 C10 H10 119.9 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 120.6(2) . . ?
N2 C12 C13 109.6(2) . . ?
C11 C12 C13 129.7(2) . . ?
N7 C13 N3 117.1(2) . . ?
N7 C13 C12 128.0(2) . . ?
N3 C13 C12 114.8(2) . . ?
N7 C14 C16 129.3(2) . . ?
N7 C14 C15 110.3(2) . . ?
C16 C14 C15 120.4(2) . . ?
N3 C15 C19 132.1(2) . . ?
N3 C15 C14 107.0(2) . . ?
C19 C15 C14 120.9(2) . . ?
C17 C16 C14 118.0(3) . . ?
C17 C16 H16 121.0 . . ?
C14 C16 H16 121.0 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C15 117.6(2) . . ?
C18 C19 H19 121.2 . . ?
C15 C19 H19 121.2 . . ?
N4 C20 C21 120.6(3) . . ?
N4 C20 C40 119.3(2) . . ?
C21 C20 C40 120.0(2) . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 115.7(3) . . ?
C24 C23 C25 119.0(2) . . ?
C22 C23 C25 125.3(3) . . ?
N4 C24 C23 125.8(2) . . ?
N4 C24 C28 116.1(2) . . ?
C23 C24 C28 118.1(2) . . ?
C26 C25 C23 122.5(3) . . ?
C26 C25 H25 118.7 . . ?
C23 C25 H25 118.7 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C29 116.3(2) . . ?
C28 C27 C26 117.9(2) . . ?
C29 C27 C26 125.8(3) . . ?
N5 C28 C27 123.4(2) . . ?
N5 C28 C24 113.9(2) . . ?
C27 C28 C24 122.7(2) . . ?
C30 C29 C27 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C27 C29 H29 119.8 . . ?
C29 C30 C31 119.5(2) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N5 C31 C30 120.6(2) . . ?
N5 C31 C32 110.1(2) . . ?
C30 C31 C32 129.3(2) . . ?
N8 C32 N6 116.7(2) . . ?
N8 C32 C31 128.1(2) . . ?
N6 C32 C31 115.1(2) . . ?
N8 C33 C35 129.6(2) . . ?
N8 C33 C34 110.2(2) . . ?
C35 C33 C34 120.2(2) . . ?
N6 C34 C38 132.2(2) . . ?
N6 C34 C33 107.2(2) . . ?
C38 C34 C33 120.6(2) . . ?
C36 C35 C33 118.4(2) . . ?
C36 C35 H35 120.8 . . ?
C33 C35 H35 120.8 . . ?
C35 C36 C37 121.4(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 121.6(3) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C34 117.8(2) . . ?
C37 C38 H38 121.1 . . ?
C34 C38 H38 121.1 . . ?
C1 C39 H39A 109.5 . . ?
C1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 C40 H40A 109.5 . . ?
C20 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C20 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl4A C99A Cl5A 111.0(3) . . ?
Cl4A C99A Cl6A 109.6(3) . . ?
Cl5A C99A Cl6A 109.6(3) . . ?
Cl4A C99A H99 108.9 . . ?
Cl5A C99A H99 108.9 . . ?
Cl6A C99A H99 108.9 . . ?
Cl6B C99B Cl4B 116(4) . . ?
Cl6B C99B Cl5B 119(4) . . ?
Cl4B C99B Cl5B 103(3) . . ?
Cl6B C99B H99B 106.3 . . ?
Cl4B C99B H99B 106.3 . . ?
Cl5B C99B H99B 106.3 . . ?
Cl3 C98 Cl1 111.95(18) . . ?
Cl3 C98 Cl2 110.98(18) . . ?
Cl1 C98 Cl2 109.27(17) . . ?
Cl3 C98 H98 108.2 . . ?
Cl1 C98 H98 108.2 . . ?
Cl2 C98 H98 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C1 175.0(2) . . . . ?
N5 Fe1 N1 C1 -11.5(2) . . . . ?
N3 Fe1 N1 C1 169.6(2) . . . . ?
N6 Fe1 N1 C1 -91.1(2) . . . . ?
N4 Fe1 N1 C1 69.0(2) . . . . ?
N2 Fe1 N1 C5 -6.66(16) . . . . ?
N5 Fe1 N1 C5 166.79(15) . . . . ?
N3 Fe1 N1 C5 -12.1(3) . . . . ?
N6 Fe1 N1 C5 87.18(16) . . . . ?
N4 Fe1 N1 C5 -112.67(16) . . . . ?
N5 Fe1 N2 C9 -117.5(6) . . . . ?
N3 Fe1 N2 C9 -174.38(19) . . . . ?
N6 Fe1 N2 C9 -83.24(18) . . . . ?
N4 Fe1 N2 C9 97.10(18) . . . . ?
N1 Fe1 N2 C9 7.56(18) . . . . ?
N5 Fe1 N2 C12 54.6(7) . . . . ?
N3 Fe1 N2 C12 -2.29(19) . . . . ?
N6 Fe1 N2 C12 88.85(19) . . . . ?
N4 Fe1 N2 C12 -90.81(19) . . . . ?
N1 Fe1 N2 C12 179.7(2) . . . . ?
N2 Fe1 N3 C13 -1.53(17) . . . . ?
N5 Fe1 N3 C13 -175.00(17) . . . . ?
N6 Fe1 N3 C13 -95.29(17) . . . . ?
N4 Fe1 N3 C13 104.61(17) . . . . ?
N1 Fe1 N3 C13 3.9(3) . . . . ?
N2 Fe1 N3 C15 -179.7(3) . . . . ?
N5 Fe1 N3 C15 6.8(3) . . . . ?
N6 Fe1 N3 C15 86.5(3) . . . . ?
N4 Fe1 N3 C15 -73.6(3) . . . . ?
N1 Fe1 N3 C15 -174.3(2) . . . . ?
N2 Fe1 N4 C20 -5.2(2) . . . . ?
N5 Fe1 N4 C20 179.3(2) . . . . ?
N3 Fe1 N4 C20 -84.5(2) . . . . ?
N6 Fe1 N4 C20 175.8(2) . . . . ?
N1 Fe1 N4 C20 75.3(2) . . . . ?
N2 Fe1 N4 C24 175.24(16) . . . . ?
N5 Fe1 N4 C24 -0.30(16) . . . . ?
N3 Fe1 N4 C24 95.97(17) . . . . ?
N6 Fe1 N4 C24 -3.8(3) . . . . ?
N1 Fe1 N4 C24 -104.26(16) . . . . ?
N2 Fe1 N5 C31 33.3(7) . . . . ?
N3 Fe1 N5 C31 89.23(19) . . . . ?
N6 Fe1 N5 C31 -1.49(18) . . . . ?
N4 Fe1 N5 C31 179.73(19) . . . . ?
N1 Fe1 N5 C31 -90.38(19) . . . . ?
N2 Fe1 N5 C28 -145.7(6) . . . . ?
N3 Fe1 N5 C28 -89.77(18) . . . . ?
N6 Fe1 N5 C28 179.51(19) . . . . ?
N4 Fe1 N5 C28 0.74(17) . . . . ?
N1 Fe1 N5 C28 90.63(18) . . . . ?
N2 Fe1 N6 C32 -173.44(16) . . . . ?
N5 Fe1 N6 C32 2.12(16) . . . . ?
N3 Fe1 N6 C32 -94.09(17) . . . . ?
N4 Fe1 N6 C32 5.6(3) . . . . ?
N1 Fe1 N6 C32 106.23(17) . . . . ?
N2 Fe1 N6 C34 6.3(3) . . . . ?
N5 Fe1 N6 C34 -178.2(3) . . . . ?
N3 Fe1 N6 C34 85.6(3) . . . . ?
N4 Fe1 N6 C34 -174.7(2) . . . . ?
N1 Fe1 N6 C34 -74.1(3) . . . . ?
C5 N1 C1 C2 -1.0(3) . . . . ?
Fe1 N1 C1 C2 177.23(18) . . . . ?
C5 N1 C1 C39 178.6(2) . . . . ?
Fe1 N1 C1 C39 -3.2(4) . . . . ?
N1 C1 C2 C3 -1.0(4) . . . . ?
C39 C1 C2 C3 179.4(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 C6 179.4(2) . . . . ?
C1 N1 C5 C4 3.0(4) . . . . ?
Fe1 N1 C5 C4 -175.7(2) . . . . ?
C1 N1 C5 C9 -176.2(2) . . . . ?
Fe1 N1 C5 C9 5.1(3) . . . . ?
C3 C4 C5 N1 -2.8(4) . . . . ?
C6 C4 C5 N1 178.2(2) . . . . ?
C3 C4 C5 C9 176.4(2) . . . . ?
C6 C4 C5 C9 -2.5(4) . . . . ?
C3 C4 C6 C7 -178.1(3) . . . . ?
C5 C4 C6 C7 0.8(4) . . . . ?
C4 C6 C7 C8 1.5(4) . . . . ?
C6 C7 C8 C9 -2.0(4) . . . . ?
C6 C7 C8 C10 178.9(3) . . . . ?
C12 N2 C9 C8 0.0(4) . . . . ?
Fe1 N2 C9 C8 172.27(19) . . . . ?
C12 N2 C9 C5 -179.1(2) . . . . ?
Fe1 N2 C9 C5 -6.9(3) . . . . ?
C10 C8 C9 N2 0.3(4) . . . . ?
C7 C8 C9 N2 -178.9(2) . . . . ?
C10 C8 C9 C5 179.4(2) . . . . ?
C7 C8 C9 C5 0.2(4) . . . . ?
N1 C5 C9 N2 0.5(3) . . . . ?
C4 C5 C9 N2 -178.8(2) . . . . ?
N1 C5 C9 C8 -178.6(2) . . . . ?
C4 C5 C9 C8 2.1(4) . . . . ?
C9 C8 C10 C11 0.1(4) . . . . ?
C7 C8 C10 C11 179.2(3) . . . . ?
C8 C10 C11 C12 -0.7(4) . . . . ?
C9 N2 C12 C11 -0.7(4) . . . . ?
Fe1 N2 C12 C11 -172.78(19) . . . . ?
C9 N2 C12 C13 177.3(2) . . . . ?
Fe1 N2 C12 C13 5.2(3) . . . . ?
C10 C11 C12 N2 1.1(4) . . . . ?
C10 C11 C12 C13 -176.5(3) . . . . ?
C14 N7 C13 N3 -0.4(3) . . . . ?
C14 N7 C13 C12 176.9(2) . . . . ?
C15 N3 C13 N7 1.2(3) . . . . ?
Fe1 N3 C13 N7 -177.63(17) . . . . ?
C15 N3 C13 C12 -176.4(2) . . . . ?
Fe1 N3 C13 C12 4.8(3) . . . . ?
N2 C12 C13 N7 176.5(2) . . . . ?
C11 C12 C13 N7 -5.7(4) . . . . ?
N2 C12 C13 N3 -6.2(3) . . . . ?
C11 C12 C13 N3 171.6(3) . . . . ?
C13 N7 C14 C16 -179.9(3) . . . . ?
C13 N7 C14 C15 -0.6(3) . . . . ?
C13 N3 C15 C19 176.8(3) . . . . ?
Fe1 N3 C15 C19 -4.9(5) . . . . ?
C13 N3 C15 C14 -1.5(2) . . . . ?
Fe1 N3 C15 C14 176.8(2) . . . . ?
N7 C14 C15 N3 1.4(3) . . . . ?
C16 C14 C15 N3 -179.3(2) . . . . ?
N7 C14 C15 C19 -177.1(2) . . . . ?
C16 C14 C15 C19 2.2(4) . . . . ?
N7 C14 C16 C17 178.1(3) . . . . ?
C15 C14 C16 C17 -1.1(4) . . . . ?
C14 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C18 C19 C15 -0.1(4) . . . . ?
N3 C15 C19 C18 -179.6(2) . . . . ?
C14 C15 C19 C18 -1.6(4) . . . . ?
C24 N4 C20 C21 2.0(4) . . . . ?
Fe1 N4 C20 C21 -177.54(19) . . . . ?
C24 N4 C20 C40 -178.2(2) . . . . ?
Fe1 N4 C20 C40 2.3(4) . . . . ?
N4 C20 C21 C22 -1.4(4) . . . . ?
C40 C20 C21 C22 178.8(3) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C21 C22 C23 C25 179.9(3) . . . . ?
C20 N4 C24 C23 -1.3(4) . . . . ?
Fe1 N4 C24 C23 178.4(2) . . . . ?
C20 N4 C24 C28 -179.8(2) . . . . ?
Fe1 N4 C24 C28 -0.1(3) . . . . ?
C22 C23 C24 N4 -0.2(4) . . . . ?
C25 C23 C24 N4 -179.3(2) . . . . ?
C22 C23 C24 C28 178.3(2) . . . . ?
C25 C23 C24 C28 -0.8(4) . . . . ?
C24 C23 C25 C26 0.6(4) . . . . ?
C22 C23 C25 C26 -178.4(3) . . . . ?
C23 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C25 C26 C27 C29 178.4(3) . . . . ?
C31 N5 C28 C27 1.5(4) . . . . ?
Fe1 N5 C28 C27 -179.52(18) . . . . ?
C31 N5 C28 C24 180.0(2) . . . . ?
Fe1 N5 C28 C24 -1.0(3) . . . . ?
C29 C27 C28 N5 -0.4(4) . . . . ?
C26 C27 C28 N5 178.2(2) . . . . ?
C29 C27 C28 C24 -178.8(2) . . . . ?
C26 C27 C28 C24 -0.1(4) . . . . ?
N4 C24 C28 N5 0.7(3) . . . . ?
C23 C24 C28 N5 -177.9(2) . . . . ?
N4 C24 C28 C27 179.2(2) . . . . ?
C23 C24 C28 C27 0.6(4) . . . . ?
C28 C27 C29 C30 -0.5(4) . . . . ?
C26 C27 C29 C30 -179.1(2) . . . . ?
C27 C29 C30 C31 0.4(4) . . . . ?
C28 N5 C31 C30 -1.5(3) . . . . ?
Fe1 N5 C31 C30 179.47(17) . . . . ?
C28 N5 C31 C32 179.5(2) . . . . ?
Fe1 N5 C31 C32 0.5(3) . . . . ?
C29 C30 C31 N5 0.6(4) . . . . ?
C29 C30 C31 C32 179.3(2) . . . . ?
C33 N8 C32 N6 0.2(3) . . . . ?
C33 N8 C32 C31 -177.2(2) . . . . ?
C34 N6 C32 N8 0.0(3) . . . . ?
Fe1 N6 C32 N8 179.81(16) . . . . ?
C34 N6 C32 C31 177.7(2) . . . . ?
Fe1 N6 C32 C31 -2.5(3) . . . . ?
N5 C31 C32 N8 178.7(2) . . . . ?
C30 C31 C32 N8 -0.1(4) . . . . ?
N5 C31 C32 N6 1.3(3) . . . . ?
C30 C31 C32 N6 -177.5(2) . . . . ?
C32 N8 C33 C35 178.0(3) . . . . ?
C32 N8 C33 C34 -0.3(3) . . . . ?
C32 N6 C34 C38 -178.2(3) . . . . ?
Fe1 N6 C34 C38 2.0(5) . . . . ?
C32 N6 C34 C33 -0.2(2) . . . . ?
Fe1 N6 C34 C33 -179.9(2) . . . . ?
N8 C33 C34 N6 0.3(3) . . . . ?
C35 C33 C34 N6 -178.2(2) . . . . ?
N8 C33 C34 C38 178.6(2) . . . . ?
C35 C33 C34 C38 0.1(4) . . . . ?
N8 C33 C35 C36 -176.4(3) . . . . ?
C34 C33 C35 C36 1.8(4) . . . . ?
C33 C35 C36 C37 -2.1(4) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C36 C37 C38 C34 1.4(4) . . . . ?
N6 C34 C38 C37 176.2(2) . . . . ?
C33 C34 C38 C37 -1.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 1007128'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_185k_compound4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C40 H26 Fe N8, 2(C H Cl3)
;
_chemical_formula_sum            'C42 H28 Cl6 Fe N8'
_chemical_formula_weight         913.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.0736(4)
_cell_length_b                   21.6336(8)
_cell_length_c                   16.6271(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.904(3)
_cell_angle_gamma                90.00
_cell_volume                     3962.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(1)
_cell_measurement_reflns_used    7968
_cell_measurement_theta_min      2.8200
_cell_measurement_theta_max      30.0790

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      185(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_radiation_source        'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26448
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.06
_reflns_number_total             7017
_reflns_number_gt                5600
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury (Macrae et al., 2006), Diamond (Brandenburg, 2007)
;
_computing_publication_material  'publcif (Westrip, 2010)'

_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)+(0.1155P)²+8.2440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7017
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2407
_refine_ls_wR_factor_gt          0.2200
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.41461(5) 0.43309(3) 0.24286(3) 0.0403(2) Uani 1 1 d . . .
N1 N 0.4987(6) 0.49007(19) 0.3422(3) 0.0751(16) Uani 1 1 d . . .
N2 N 0.5781(3) 0.39463(16) 0.2687(2) 0.0405(8) Uani 1 1 d . . .
N3 N 0.4159(3) 0.36626(18) 0.1555(2) 0.0441(9) Uani 1 1 d . . .
N4 N 0.4370(4) 0.5057(3) 0.1522(2) 0.0683(13) Uani 1 1 d . . .
N5 N 0.2459(4) 0.4632(3) 0.2135(2) 0.0622(12) Uani 1 1 d . . .
N6 N 0.3183(4) 0.38279(19) 0.3194(2) 0.0509(10) Uani 1 1 d . . .
N7 N 0.5201(4) 0.28450(19) 0.1077(2) 0.0531(10) Uani 1 1 d . . .
N8 N 0.1336(5) 0.3657(3) 0.3655(3) 0.0844(18) Uani 1 1 d . . .
C1 C 0.4574(9) 0.5398(3) 0.3797(5) 0.104(3) Uani 1 1 d . . .
C2 C 0.5341(13) 0.5692(3) 0.4441(6) 0.127(5) Uani 1 1 d . . .
H2 H 0.5052 0.6051 0.4689 0.153 Uiso 1 1 calc R . .
C3 C 0.6450(12) 0.5475(4) 0.4701(6) 0.120(4) Uani 1 1 d . . .
H3 H 0.6925 0.5675 0.5133 0.144 Uiso 1 1 calc R . .
C4 C 0.6901(9) 0.4956(3) 0.4338(4) 0.084(2) Uani 1 1 d . . .
C5 C 0.6112(6) 0.4697(2) 0.3700(3) 0.0608(15) Uani 1 1 d . . .
C6 C 0.8077(8) 0.4691(4) 0.4549(4) 0.093(2) Uani 1 1 d . . .
H6 H 0.8594 0.4867 0.4980 0.112 Uiso 1 1 calc R . .
C7 C 0.8463(6) 0.4208(3) 0.4159(3) 0.0745(18) Uani 1 1 d . . .
H7 H 0.9251 0.4047 0.4312 0.089 Uiso 1 1 calc R . .
C8 C 0.7713(5) 0.3925(2) 0.3511(3) 0.0515(11) Uani 1 1 d . . .
C9 C 0.6550(5) 0.4171(2) 0.3291(3) 0.0462(11) Uani 1 1 d . . .
C10 C 0.8043(4) 0.3416(2) 0.3053(3) 0.0508(11) Uani 1 1 d . . .
H10 H 0.8821 0.3233 0.3170 0.061 Uiso 1 1 calc R . .
C11 C 0.7252(4) 0.3183(2) 0.2441(3) 0.0467(11) Uani 1 1 d . . .
H11 H 0.7475 0.2835 0.2140 0.056 Uiso 1 1 calc R . .
C12 C 0.6111(4) 0.34581(19) 0.2260(2) 0.0400(9) Uani 1 1 d . . .
C13 C 0.5167(4) 0.3299(2) 0.1625(2) 0.0429(10) Uani 1 1 d . . .
C14 C 0.4116(5) 0.2919(3) 0.0600(3) 0.0609(14) Uani 1 1 d . . .
C15 C 0.3469(5) 0.3427(3) 0.0895(3) 0.0538(12) Uani 1 1 d . . .
C16 C 0.3639(6) 0.2603(4) -0.0089(4) 0.087(2) Uani 1 1 d . . .
H16 H 0.4057 0.2261 -0.0287 0.104 Uiso 1 1 calc R . .
C17 C 0.2560(7) 0.2795(4) -0.0472(4) 0.108(3) Uani 1 1 d . . .
H17 H 0.2236 0.2588 -0.0950 0.129 Uiso 1 1 calc R . .
C18 C 0.1912(6) 0.3290(4) -0.0181(4) 0.097(3) Uani 1 1 d . . .
H18 H 0.1158 0.3408 -0.0464 0.117 Uiso 1 1 calc R . .
C19 C 0.2348(5) 0.3606(3) 0.0503(3) 0.0717(17) Uani 1 1 d . . .
H19 H 0.1900 0.3937 0.0704 0.086 Uiso 1 1 calc R . .
C20 C 0.5353(5) 0.5289(4) 0.1226(3) 0.080(2) Uani 1 1 d . . .
C21 C 0.5250(7) 0.5721(4) 0.0589(4) 0.092(2) Uani 1 1 d . . .
H21 H 0.5967 0.5882 0.0400 0.110 Uiso 1 1 calc R . .
C22 C 0.4154(7) 0.5914(4) 0.0239(4) 0.094(2) Uani 1 1 d . . .
H22 H 0.4101 0.6201 -0.0195 0.112 Uiso 1 1 calc R . .
C23 C 0.3101(6) 0.5681(4) 0.0530(4) 0.082(2) Uani 1 1 d . . .
C24 C 0.3267(5) 0.5260(3) 0.1177(3) 0.0710(17) Uani 1 1 d . . .
C25 C 0.1887(7) 0.5837(4) 0.0210(5) 0.104(3) Uani 1 1 d . . .
H25 H 0.1769 0.6105 -0.0243 0.125 Uiso 1 1 calc R . .
C26 C 0.0907(7) 0.5613(4) 0.0536(5) 0.103(3) Uani 1 1 d . . .
H26 H 0.0115 0.5727 0.0311 0.123 Uiso 1 1 calc R . .
C27 C 0.1050(6) 0.5205(4) 0.1215(4) 0.087(2) Uani 1 1 d . . .
C28 C 0.2223(5) 0.5032(3) 0.1514(3) 0.0678(16) Uani 1 1 d . . .
C29 C 0.0097(6) 0.4944(4) 0.1610(5) 0.099(3) Uani 1 1 d . . .
H29 H -0.0720 0.5052 0.1434 0.119 Uiso 1 1 calc R . .
C30 C 0.0332(6) 0.4540(4) 0.2240(4) 0.088(2) Uani 1 1 d . . .
H30 H -0.0317 0.4368 0.2497 0.105 Uiso 1 1 calc R . .
C31 C 0.1545(5) 0.4381(3) 0.2505(3) 0.0724(18) Uani 1 1 d . . .
C32 C 0.1987(5) 0.3950(3) 0.3130(3) 0.0640(15) Uani 1 1 d . . .
C33 C 0.2203(6) 0.3309(3) 0.4100(3) 0.078(2) Uani 1 1 d . . .
C34 C 0.3347(5) 0.3401(2) 0.3815(3) 0.0603(14) Uani 1 1 d . . .
C35 C 0.2096(9) 0.2899(4) 0.4754(4) 0.102(3) Uani 1 1 d . . .
H35 H 0.1332 0.2825 0.4949 0.122 Uiso 1 1 calc R . .
C36 C 0.3115(10) 0.2614(4) 0.5093(4) 0.110(3) Uani 1 1 d . . .
H36 H 0.3062 0.2351 0.5546 0.132 Uiso 1 1 calc R . .
C37 C 0.4245(9) 0.2695(3) 0.4793(4) 0.094(3) Uani 1 1 d . . .
H37 H 0.4932 0.2478 0.5038 0.113 Uiso 1 1 calc R . .
C38 C 0.4379(7) 0.3085(2) 0.4150(3) 0.0691(16) Uani 1 1 d . . .
H38 H 0.5141 0.3137 0.3944 0.083 Uiso 1 1 calc R . .
C39 C 0.3304(10) 0.5615(3) 0.3509(6) 0.142(5) Uani 1 1 d . . .
H39A H 0.2714 0.5304 0.3643 0.213 Uiso 1 1 calc R . .
H39B H 0.3234 0.5676 0.2922 0.213 Uiso 1 1 calc R . .
H39C H 0.3142 0.6007 0.3775 0.213 Uiso 1 1 calc R . .
C40 C 0.6579(5) 0.5078(4) 0.1585(4) 0.092(2) Uani 1 1 d . . .
H40A H 0.6633 0.5115 0.2175 0.138 Uiso 1 1 calc R . .
H40B H 0.7206 0.5335 0.1378 0.138 Uiso 1 1 calc R . .
H40C H 0.6701 0.4645 0.1437 0.138 Uiso 1 1 calc R . .
C99A C 0.0883(19) 0.3495(8) 0.6778(9) 0.061(3) Uani 0.648(5) 1 d P A 1
H99 H 0.0746 0.3120 0.6428 0.074 Uiso 0.648(5) 1 calc PR A 1
Cl4A Cl 0.0193(7) 0.3385(5) 0.7743(5) 0.146(3) Uani 0.648(5) 1 d P A 1
Cl5A Cl 0.0293(8) 0.4119(2) 0.6294(3) 0.162(3) Uani 0.648(5) 1 d P A 1
Cl6A Cl 0.2469(5) 0.3606(2) 0.7054(3) 0.1371(15) Uani 0.648(5) 1 d P A 1
C99B C 0.068(4) 0.3414(19) 0.696(2) 0.061(3) Uani 0.352(5) 1 d P A 2
H99B H 0.0680 0.2997 0.6700 0.074 Uiso 0.352(5) 1 calc PR A 2
Cl4B Cl 0.0722(13) 0.3301(5) 0.7802(7) 0.113(4) Uani 0.352(5) 1 d P A 2
Cl5B Cl -0.0563(7) 0.3857(4) 0.6369(5) 0.109(2) Uani 0.352(5) 1 d P A 2
Cl6B Cl 0.1973(9) 0.3821(4) 0.6627(7) 0.1371(15) Uani 0.352(5) 1 d P A 2
C98 C 0.3920(9) 0.7306(5) 0.2373(6) 0.128(4) Uani 1 1 d . . .
H98 H 0.4018 0.7661 0.2000 0.154 Uiso 1 1 calc R B 1
Cl1A Cl 0.5383(5) 0.6891(3) 0.2572(5) 0.131(2) Uani 0.434(5) 1 d P C 1
Cl2A Cl 0.3574(12) 0.7559(9) 0.3219(5) 0.263(4) Uani 0.434(5) 1 d P C 1
Cl3A Cl 0.2865(8) 0.6793(3) 0.1918(5) 0.159(4) Uani 0.434(5) 1 d P C 1
Cl1B Cl 0.4609(7) 0.6850(5) 0.1946(4) 0.214(4) Uani 0.566(5) 1 d P C 2
Cl2B Cl 0.4673(8) 0.7677(6) 0.3278(4) 0.263(4) Uani 0.566(5) 1 d P C 2
Cl3B Cl 0.2524(6) 0.7173(3) 0.2716(9) 0.266(7) Uani 0.566(5) 1 d P 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 N5 1.991(4) . ?
Fe1 N2 1.999(4) . ?
Fe1 N3 2.050(4) . ?
Fe1 N6 2.054(4) . ?
Fe1 N1 2.191(6) . ?
Fe1 N4 2.209(5) . ?
N1 C1 1.346(7) . ?
N1 C5 1.357(8) . ?
N2 C9 1.340(6) . ?
N2 C12 1.344(5) . ?
N3 C13 1.360(5) . ?
N3 C15 1.370(6) . ?
N4 C20 1.337(7) . ?
N4 C24 1.368(7) . ?
N5 C31 1.352(7) . ?
N5 C28 1.352(7) . ?
N6 C32 1.344(7) . ?
N6 C34 1.384(6) . ?
N7 C13 1.343(6) . ?
N7 C14 1.378(6) . ?
N8 C32 1.346(7) . ?
N8 C33 1.375(9) . ?
C1 C2 1.443(15) . ?
C1 C39 1.514(14) . ?
C2 C3 1.344(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(9) . ?
C4 C6 1.433(11) . ?
C5 C9 1.435(7) . ?
C6 C7 1.325(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.429(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(7) . ?
C8 C10 1.407(7) . ?
C10 C11 1.370(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.449(6) . ?
C14 C16 1.391(7) . ?
C14 C15 1.426(7) . ?
C15 C19 1.396(7) . ?
C16 C17 1.360(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.408(10) . ?
C20 C40 1.497(9) . ?
C21 C22 1.357(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(8) . ?
C23 C25 1.434(10) . ?
C24 C28 1.424(8) . ?
C25 C26 1.352(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.429(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(8) . ?
C27 C29 1.416(9) . ?
C29 C30 1.369(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.412(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.443(8) . ?
C33 C34 1.411(9) . ?
C33 C35 1.417(9) . ?
C34 C38 1.396(9) . ?
C35 C36 1.356(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C99A Cl5A 1.670(18) . ?
C99A Cl6A 1.79(2) . ?
C99A Cl4A 1.861(13) . ?
C99A H99 1.0000 . ?
C99B Cl4B 1.42(3) . ?
C99B Cl6B 1.82(3) . ?
C99B Cl5B 1.87(5) . ?
C99B H99B 1.0000 . ?
C98 Cl1B 1.474(14) . ?
C98 Cl2A 1.592(15) . ?
C98 Cl3B 1.725(12) . ?
C98 Cl3A 1.728(11) . ?
C98 Cl2B 1.830(12) . ?
C98 Cl1A 1.852(13) . ?
C98 H98 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N2 174.34(19) . . ?
N5 Fe1 N3 97.58(18) . . ?
N2 Fe1 N3 77.65(14) . . ?
N5 Fe1 N6 77.94(17) . . ?
N2 Fe1 N6 99.39(15) . . ?
N3 Fe1 N6 96.15(16) . . ?
N5 Fe1 N1 108.4(2) . . ?
N2 Fe1 N1 76.52(17) . . ?
N3 Fe1 N1 153.81(18) . . ?
N6 Fe1 N1 92.22(16) . . ?
N5 Fe1 N4 76.63(17) . . ?
N2 Fe1 N4 106.24(15) . . ?
N3 Fe1 N4 90.50(17) . . ?
N6 Fe1 N4 154.35(17) . . ?
N1 Fe1 N4 92.60(17) . . ?
C1 N1 C5 116.4(7) . . ?
C1 N1 Fe1 131.3(6) . . ?
C5 N1 Fe1 112.2(3) . . ?
C9 N2 C12 119.6(4) . . ?
C9 N2 Fe1 120.1(3) . . ?
C12 N2 Fe1 120.2(3) . . ?
C13 N3 C15 103.8(4) . . ?
C13 N3 Fe1 114.4(3) . . ?
C15 N3 Fe1 141.8(3) . . ?
C20 N4 C24 116.8(5) . . ?
C20 N4 Fe1 132.1(4) . . ?
C24 N4 Fe1 110.9(4) . . ?
C31 N5 C28 120.7(5) . . ?
C31 N5 Fe1 119.0(4) . . ?
C28 N5 Fe1 119.9(3) . . ?
C32 N6 C34 104.1(4) . . ?
C32 N6 Fe1 114.6(3) . . ?
C34 N6 Fe1 141.2(4) . . ?
C13 N7 C14 102.8(4) . . ?
C32 N8 C33 102.5(5) . . ?
N1 C1 C2 119.6(9) . . ?
N1 C1 C39 116.8(9) . . ?
C2 C1 C39 123.7(7) . . ?
C3 C2 C1 122.2(7) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 119.9(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 115.0(9) . . ?
C3 C4 C6 125.1(8) . . ?
C5 C4 C6 119.9(6) . . ?
N1 C5 C4 126.8(5) . . ?
N1 C5 C9 116.1(5) . . ?
C4 C5 C9 117.1(6) . . ?
C7 C6 C4 121.8(6) . . ?
C7 C6 H6 119.1 . . ?
C4 C6 H6 119.1 . . ?
C6 C7 C8 121.1(7) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C10 116.0(4) . . ?
C9 C8 C7 118.7(5) . . ?
C10 C8 C7 125.4(5) . . ?
N2 C9 C8 123.5(4) . . ?
N2 C9 C5 115.0(5) . . ?
C8 C9 C5 121.5(5) . . ?
C11 C10 C8 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C8 C10 H10 119.7 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 120.6(4) . . ?
N2 C12 C13 110.9(4) . . ?
C11 C12 C13 128.5(4) . . ?
N7 C13 N3 116.4(4) . . ?
N7 C13 C12 126.9(4) . . ?
N3 C13 C12 116.7(4) . . ?
N7 C14 C16 130.6(5) . . ?
N7 C14 C15 109.3(4) . . ?
C16 C14 C15 120.0(5) . . ?
N3 C15 C19 131.8(5) . . ?
N3 C15 C14 107.6(4) . . ?
C19 C15 C14 120.5(5) . . ?
C17 C16 C14 118.5(6) . . ?
C17 C16 H16 120.8 . . ?
C14 C16 H16 120.8 . . ?
C16 C17 C18 121.9(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C15 117.9(5) . . ?
C18 C19 H19 121.0 . . ?
C15 C19 H19 121.0 . . ?
N4 C20 C21 121.3(6) . . ?
N4 C20 C40 118.6(6) . . ?
C21 C20 C40 120.1(6) . . ?
C22 C21 C20 121.8(6) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 118.7(6) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 116.6(6) . . ?
C22 C23 C25 124.7(6) . . ?
C24 C23 C25 118.7(6) . . ?
N4 C24 C23 124.7(5) . . ?
N4 C24 C28 116.7(5) . . ?
C23 C24 C28 118.5(5) . . ?
C26 C25 C23 121.9(6) . . ?
C26 C25 H25 119.1 . . ?
C23 C25 H25 119.1 . . ?
C25 C26 C27 120.6(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C29 116.1(6) . . ?
C28 C27 C26 118.1(6) . . ?
C29 C27 C26 125.8(6) . . ?
N5 C28 C27 122.9(5) . . ?
N5 C28 C24 115.0(5) . . ?
C27 C28 C24 122.1(5) . . ?
C30 C29 C27 121.1(6) . . ?
C30 C29 H29 119.4 . . ?
C27 C29 H29 119.4 . . ?
C29 C30 C31 119.7(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N5 C31 C30 119.5(6) . . ?
N5 C31 C32 111.9(5) . . ?
C30 C31 C32 128.6(5) . . ?
N6 C32 N8 116.4(5) . . ?
N6 C32 C31 116.3(4) . . ?
N8 C32 C31 127.3(5) . . ?
N8 C33 C34 110.0(5) . . ?
N8 C33 C35 130.3(7) . . ?
C34 C33 C35 119.6(7) . . ?
N6 C34 C38 131.5(5) . . ?
N6 C34 C33 106.9(5) . . ?
C38 C34 C33 121.5(5) . . ?
C36 C35 C33 118.2(7) . . ?
C36 C35 H35 120.9 . . ?
C33 C35 H35 120.9 . . ?
C35 C36 C37 121.9(6) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 121.4(8) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C34 117.3(7) . . ?
C37 C38 H38 121.4 . . ?
C34 C38 H38 121.4 . . ?
C1 C39 H39A 109.5 . . ?
C1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 C40 H40A 109.5 . . ?
C20 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C20 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl5A C99A Cl6A 109.9(9) . . ?
Cl5A C99A Cl4A 110.0(11) . . ?
Cl6A C99A Cl4A 106.0(10) . . ?
Cl5A C99A H99 110.3 . . ?
Cl6A C99A H99 110.3 . . ?
Cl4A C99A H99 110.3 . . ?
Cl4B C99B Cl6B 116(3) . . ?
Cl4B C99B Cl5B 124(3) . . ?
Cl6B C99B Cl5B 98.7(15) . . ?
Cl4B C99B H99B 105.7 . . ?
Cl6B C99B H99B 105.7 . . ?
Cl5B C99B H99B 105.7 . . ?
Cl1B C98 Cl2A 147.1(9) . . ?
Cl1B C98 Cl3B 125.0(8) . . ?
Cl2A C98 Cl3B 57.4(7) . . ?
Cl1B C98 Cl3A 73.7(7) . . ?
Cl2A C98 Cl3A 113.3(9) . . ?
Cl3B C98 Cl3A 56.6(5) . . ?
Cl1B C98 Cl2B 118.4(8) . . ?
Cl3B C98 Cl2B 98.6(8) . . ?
Cl3A C98 Cl2B 150.7(7) . . ?
Cl2A C98 Cl1A 107.1(7) . . ?
Cl3B C98 Cl1A 131.1(6) . . ?
Cl3A C98 Cl1A 107.9(8) . . ?
Cl2B C98 Cl1A 75.5(5) . . ?
Cl1B C98 H98 97.0 . . ?
Cl2A C98 H98 109.5 . . ?
Cl3B C98 H98 119.4 . . ?
Cl3A C98 H98 109.5 . . ?
Cl2B C98 H98 95.9 . . ?
Cl1A C98 H98 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Fe1 N1 C1 -3.4(5) . . . . ?
N2 Fe1 N1 C1 179.5(5) . . . . ?
N3 Fe1 N1 C1 169.9(4) . . . . ?
N6 Fe1 N1 C1 -81.4(5) . . . . ?
N4 Fe1 N1 C1 73.4(5) . . . . ?
N5 Fe1 N1 C5 175.4(3) . . . . ?
N2 Fe1 N1 C5 -1.7(3) . . . . ?
N3 Fe1 N1 C5 -11.4(5) . . . . ?
N6 Fe1 N1 C5 97.4(3) . . . . ?
N4 Fe1 N1 C5 -107.8(3) . . . . ?
N3 Fe1 N2 C9 177.3(3) . . . . ?
N6 Fe1 N2 C9 -88.4(3) . . . . ?
N1 Fe1 N2 C9 1.6(3) . . . . ?
N4 Fe1 N2 C9 90.4(3) . . . . ?
N3 Fe1 N2 C12 -3.3(3) . . . . ?
N6 Fe1 N2 C12 91.0(3) . . . . ?
N1 Fe1 N2 C12 -178.9(3) . . . . ?
N4 Fe1 N2 C12 -90.1(3) . . . . ?
N5 Fe1 N3 C13 -173.0(3) . . . . ?
N2 Fe1 N3 C13 3.9(3) . . . . ?
N6 Fe1 N3 C13 -94.4(3) . . . . ?
N1 Fe1 N3 C13 13.5(5) . . . . ?
N4 Fe1 N3 C13 110.4(3) . . . . ?
N5 Fe1 N3 C15 5.1(6) . . . . ?
N2 Fe1 N3 C15 -178.0(6) . . . . ?
N6 Fe1 N3 C15 83.7(6) . . . . ?
N1 Fe1 N3 C15 -168.4(5) . . . . ?
N4 Fe1 N3 C15 -71.5(6) . . . . ?
N5 Fe1 N4 C20 177.6(6) . . . . ?
N2 Fe1 N4 C20 -7.5(6) . . . . ?
N3 Fe1 N4 C20 -84.7(6) . . . . ?
N6 Fe1 N4 C20 169.9(5) . . . . ?
N1 Fe1 N4 C20 69.3(6) . . . . ?
N5 Fe1 N4 C24 -7.8(4) . . . . ?
N2 Fe1 N4 C24 167.1(4) . . . . ?
N3 Fe1 N4 C24 89.8(4) . . . . ?
N6 Fe1 N4 C24 -15.6(7) . . . . ?
N1 Fe1 N4 C24 -116.2(4) . . . . ?
N3 Fe1 N5 C31 92.4(5) . . . . ?
N6 Fe1 N5 C31 -2.3(5) . . . . ?
N1 Fe1 N5 C31 -90.6(5) . . . . ?
N4 Fe1 N5 C31 -178.9(5) . . . . ?
N3 Fe1 N5 C28 -80.7(5) . . . . ?
N6 Fe1 N5 C28 -175.4(5) . . . . ?
N1 Fe1 N5 C28 96.3(5) . . . . ?
N4 Fe1 N5 C28 8.0(5) . . . . ?
N5 Fe1 N6 C32 -1.0(4) . . . . ?
N2 Fe1 N6 C32 -175.9(4) . . . . ?
N3 Fe1 N6 C32 -97.5(4) . . . . ?
N1 Fe1 N6 C32 107.4(4) . . . . ?
N4 Fe1 N6 C32 6.7(6) . . . . ?
N5 Fe1 N6 C34 -176.8(6) . . . . ?
N2 Fe1 N6 C34 8.3(6) . . . . ?
N3 Fe1 N6 C34 86.8(6) . . . . ?
N1 Fe1 N6 C34 -68.4(6) . . . . ?
N4 Fe1 N6 C34 -169.1(5) . . . . ?
C5 N1 C1 C2 1.9(8) . . . . ?
Fe1 N1 C1 C2 -179.4(4) . . . . ?
C5 N1 C1 C39 -178.0(5) . . . . ?
Fe1 N1 C1 C39 0.7(8) . . . . ?
N1 C1 C2 C3 -2.2(11) . . . . ?
C39 C1 C2 C3 177.7(7) . . . . ?
C1 C2 C3 C4 1.1(12) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C2 C3 C4 C6 178.5(7) . . . . ?
C1 N1 C5 C4 -0.8(7) . . . . ?
Fe1 N1 C5 C4 -179.7(4) . . . . ?
C1 N1 C5 C9 -179.3(4) . . . . ?
Fe1 N1 C5 C9 1.7(5) . . . . ?
C3 C4 C5 N1 -0.2(8) . . . . ?
C6 C4 C5 N1 -178.8(5) . . . . ?
C3 C4 C5 C9 178.3(5) . . . . ?
C6 C4 C5 C9 -0.2(7) . . . . ?
C3 C4 C6 C7 -177.8(6) . . . . ?
C5 C4 C6 C7 0.6(9) . . . . ?
C4 C6 C7 C8 -0.6(9) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C6 C7 C8 C10 179.2(5) . . . . ?
C12 N2 C9 C8 0.3(6) . . . . ?
Fe1 N2 C9 C8 179.8(3) . . . . ?
C12 N2 C9 C5 179.3(4) . . . . ?
Fe1 N2 C9 C5 -1.2(5) . . . . ?
C10 C8 C9 N2 0.0(6) . . . . ?
C7 C8 C9 N2 179.1(4) . . . . ?
C10 C8 C9 C5 -178.9(4) . . . . ?
C7 C8 C9 C5 0.2(7) . . . . ?
N1 C5 C9 N2 -0.5(6) . . . . ?
C4 C5 C9 N2 -179.2(4) . . . . ?
N1 C5 C9 C8 178.5(4) . . . . ?
C4 C5 C9 C8 -0.2(6) . . . . ?
C9 C8 C10 C11 -0.7(7) . . . . ?
C7 C8 C10 C11 -179.7(5) . . . . ?
C8 C10 C11 C12 1.0(7) . . . . ?
C9 N2 C12 C11 0.0(6) . . . . ?
Fe1 N2 C12 C11 -179.5(3) . . . . ?
C9 N2 C12 C13 -178.6(4) . . . . ?
Fe1 N2 C12 C13 2.0(5) . . . . ?
C10 C11 C12 N2 -0.6(7) . . . . ?
C10 C11 C12 C13 177.6(4) . . . . ?
C14 N7 C13 N3 0.2(6) . . . . ?
C14 N7 C13 C12 -176.9(5) . . . . ?
C15 N3 C13 N7 -0.3(6) . . . . ?
Fe1 N3 C13 N7 178.5(3) . . . . ?
C15 N3 C13 C12 177.1(4) . . . . ?
Fe1 N3 C13 C12 -4.2(5) . . . . ?
N2 C12 C13 N7 178.6(4) . . . . ?
C11 C12 C13 N7 0.2(8) . . . . ?
N2 C12 C13 N3 1.5(6) . . . . ?
C11 C12 C13 N3 -176.9(4) . . . . ?
C13 N7 C14 C16 177.4(7) . . . . ?
C13 N7 C14 C15 0.0(6) . . . . ?
C13 N3 C15 C19 -178.3(6) . . . . ?
Fe1 N3 C15 C19 3.5(11) . . . . ?
C13 N3 C15 C14 0.3(6) . . . . ?
Fe1 N3 C15 C14 -177.9(4) . . . . ?
N7 C14 C15 N3 -0.2(7) . . . . ?
C16 C14 C15 N3 -177.9(6) . . . . ?
N7 C14 C15 C19 178.6(6) . . . . ?
C16 C14 C15 C19 0.8(10) . . . . ?
N7 C14 C16 C17 -176.4(8) . . . . ?
C15 C14 C16 C17 0.8(12) . . . . ?
C14 C16 C17 C18 -1.4(14) . . . . ?
C16 C17 C18 C19 0.5(15) . . . . ?
C17 C18 C19 C15 1.1(12) . . . . ?
N3 C15 C19 C18 176.7(7) . . . . ?
C14 C15 C19 C18 -1.7(10) . . . . ?
C24 N4 C20 C21 0.0(10) . . . . ?
Fe1 N4 C20 C21 174.4(5) . . . . ?
C24 N4 C20 C40 -179.9(6) . . . . ?
Fe1 N4 C20 C40 -5.6(10) . . . . ?
N4 C20 C21 C22 -1.2(12) . . . . ?
C40 C20 C21 C22 178.7(8) . . . . ?
C20 C21 C22 C23 0.9(13) . . . . ?
C21 C22 C23 C24 0.3(12) . . . . ?
C21 C22 C23 C25 -179.0(8) . . . . ?
C20 N4 C24 C23 1.3(10) . . . . ?
Fe1 N4 C24 C23 -174.2(6) . . . . ?
C20 N4 C24 C28 -177.5(6) . . . . ?
Fe1 N4 C24 C28 7.0(7) . . . . ?
C22 C23 C24 N4 -1.4(11) . . . . ?
C25 C23 C24 N4 177.9(7) . . . . ?
C22 C23 C24 C28 177.3(7) . . . . ?
C25 C23 C24 C28 -3.3(11) . . . . ?
C22 C23 C25 C26 -177.7(9) . . . . ?
C24 C23 C25 C26 3.0(14) . . . . ?
C23 C25 C26 C27 -0.4(15) . . . . ?
C25 C26 C27 C28 -1.8(14) . . . . ?
C25 C26 C27 C29 179.6(9) . . . . ?
C31 N5 C28 C27 -0.7(10) . . . . ?
Fe1 N5 C28 C27 172.2(6) . . . . ?
C31 N5 C28 C24 -179.8(6) . . . . ?
Fe1 N5 C28 C24 -6.8(8) . . . . ?
C29 C27 C28 N5 1.2(12) . . . . ?
C26 C27 C28 N5 -177.5(7) . . . . ?
C29 C27 C28 C24 -179.9(7) . . . . ?
C26 C27 C28 C24 1.4(12) . . . . ?
N4 C24 C28 N5 -0.9(9) . . . . ?
C23 C24 C28 N5 -179.8(6) . . . . ?
N4 C24 C28 C27 -180.0(7) . . . . ?
C23 C24 C28 C27 1.2(11) . . . . ?
C28 C27 C29 C30 -0.9(13) . . . . ?
C26 C27 C29 C30 177.7(9) . . . . ?
C27 C29 C30 C31 0.3(13) . . . . ?
C28 N5 C31 C30 0.0(10) . . . . ?
Fe1 N5 C31 C30 -173.0(5) . . . . ?
C28 N5 C31 C32 177.9(6) . . . . ?
Fe1 N5 C31 C32 4.9(8) . . . . ?
C29 C30 C31 N5 0.2(12) . . . . ?
C29 C30 C31 C32 -177.3(8) . . . . ?
C34 N6 C32 N8 1.1(7) . . . . ?
Fe1 N6 C32 N8 -176.2(4) . . . . ?
C34 N6 C32 C31 -178.8(5) . . . . ?
Fe1 N6 C32 C31 3.9(7) . . . . ?
C33 N8 C32 N6 -0.2(7) . . . . ?
C33 N8 C32 C31 179.7(6) . . . . ?
N5 C31 C32 N6 -5.7(8) . . . . ?
C30 C31 C32 N6 172.0(7) . . . . ?
N5 C31 C32 N8 174.5(6) . . . . ?
C30 C31 C32 N8 -7.9(12) . . . . ?
C32 N8 C33 C34 -0.9(7) . . . . ?
C32 N8 C33 C35 179.6(7) . . . . ?
C32 N6 C34 C38 178.0(6) . . . . ?
Fe1 N6 C34 C38 -5.9(10) . . . . ?
C32 N6 C34 C33 -1.5(6) . . . . ?
Fe1 N6 C34 C33 174.5(4) . . . . ?
N8 C33 C34 N6 1.5(7) . . . . ?
C35 C33 C34 N6 -178.9(5) . . . . ?
N8 C33 C34 C38 -178.0(5) . . . . ?
C35 C33 C34 C38 1.6(9) . . . . ?
N8 C33 C35 C36 -179.5(7) . . . . ?
C34 C33 C35 C36 1.0(10) . . . . ?
C33 C35 C36 C37 -2.7(11) . . . . ?
C35 C36 C37 C38 1.9(11) . . . . ?
C36 C37 C38 C34 0.7(9) . . . . ?
N6 C34 C38 C37 178.2(5) . . . . ?
C33 C34 C38 C37 -2.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.050
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.087

_database_code_depnum_ccdc_archive 'CCDC 1007129'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_250k_Compound4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C40 H26 Fe N8, 2(C H Cl3)
;
_chemical_formula_sum            'C42 H28 Cl6 Fe N8'
_chemical_formula_weight         913.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.1767(3)
_cell_length_b                   21.7921(7)
_cell_length_c                   16.8683(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.143(2)
_cell_angle_gamma                90.00
_cell_volume                     4076.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(1)
_cell_measurement_reflns_used    6566
_cell_measurement_theta_min      2.7770
_cell_measurement_theta_max      27.9980

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      250(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
;
SuperNova diffractometer (Agilent Technologies) with Atlas detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27107
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.06
_reflns_number_total             7211
_reflns_number_gt                5556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury (Macrae et al., 2006), Diamond (Brandenburg, 2007)
;
_computing_publication_material  'publcif (Westrip, 2010)'

_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)+(0.1039P)²+6.3967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7211
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2081
_refine_ls_wR_factor_gt          0.1855
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.41778(5) 0.43222(2) 0.24297(3) 0.0338(2) Uani 1 1 d . . .
N1 N 0.4202(3) 0.51099(15) 0.1495(2) 0.0442(8) Uani 1 1 d . . .
N2 N 0.2387(3) 0.46250(15) 0.21639(19) 0.0384(7) Uani 1 1 d . . .
N3 N 0.3220(3) 0.38175(14) 0.32259(19) 0.0375(7) Uani 1 1 d . . .
N4 N 0.5165(3) 0.49016(15) 0.3457(2) 0.0430(8) Uani 1 1 d . . .
N5 N 0.5915(3) 0.39402(14) 0.26847(18) 0.0348(7) Uani 1 1 d . . .
N6 N 0.4276(3) 0.36649(14) 0.15135(18) 0.0354(7) Uani 1 1 d . . .
N7 N 0.1389(3) 0.36480(17) 0.3679(2) 0.0477(9) Uani 1 1 d . . .
N8 N 0.5337(3) 0.28588(15) 0.10744(19) 0.0420(8) Uani 1 1 d . . .
C1 C 0.5117(5) 0.5362(2) 0.1171(3) 0.0551(11) Uani 1 1 d . . .
C2 C 0.4911(6) 0.5786(3) 0.0542(4) 0.0772(17) Uani 1 1 d . . .
H2 H 0.5571 0.5951 0.0319 0.093 Uiso 1 1 calc R . .
C3 C 0.3782(6) 0.5962(3) 0.0250(3) 0.0745(16) Uani 1 1 d . . .
H3 H 0.3659 0.6253 -0.0164 0.089 Uiso 1 1 calc R . .
C4 C 0.2794(5) 0.5705(2) 0.0571(3) 0.0600(13) Uani 1 1 d . . .
C5 C 0.3059(4) 0.52794(19) 0.1195(2) 0.0473(10) Uani 1 1 d . . .
C6 C 0.1560(6) 0.5845(3) 0.0300(3) 0.0731(16) Uani 1 1 d . . .
H6 H 0.1382 0.6116 -0.0132 0.088 Uiso 1 1 calc R . .
C7 C 0.0646(6) 0.5600(2) 0.0643(3) 0.0729(16) Uani 1 1 d . . .
H7 H -0.0153 0.5704 0.0451 0.087 Uiso 1 1 calc R . .
C8 C 0.0885(4) 0.5180(2) 0.1303(3) 0.0555(12) Uani 1 1 d . . .
C9 C 0.2080(4) 0.50235(18) 0.1559(2) 0.0436(9) Uani 1 1 d . . .
C10 C 0.0001(5) 0.4913(3) 0.1716(3) 0.0685(14) Uani 1 1 d . . .
H10 H -0.0816 0.5012 0.1570 0.082 Uiso 1 1 calc R . .
C11 C 0.0320(4) 0.4509(2) 0.2330(3) 0.0616(13) Uani 1 1 d . . .
H11 H -0.0276 0.4330 0.2603 0.074 Uiso 1 1 calc R . .
C12 C 0.1536(4) 0.43669(18) 0.2549(2) 0.0410(9) Uani 1 1 d . . .
C13 C 0.2028(3) 0.39366(18) 0.3166(2) 0.0405(9) Uani 1 1 d . . .
C14 C 0.2261(4) 0.32979(19) 0.4113(2) 0.0440(9) Uani 1 1 d . . .
C15 C 0.3391(4) 0.33923(17) 0.3838(2) 0.0370(8) Uani 1 1 d . . .
C16 C 0.2173(5) 0.2891(2) 0.4759(3) 0.0576(12) Uani 1 1 d . . .
H16 H 0.1432 0.2821 0.4953 0.069 Uiso 1 1 calc R . .
C17 C 0.3204(5) 0.2605(2) 0.5090(3) 0.0630(13) Uani 1 1 d . . .
H17 H 0.3166 0.2339 0.5525 0.076 Uiso 1 1 calc R . .
C18 C 0.4315(5) 0.2693(2) 0.4803(3) 0.0606(13) Uani 1 1 d . . .
H18 H 0.5000 0.2483 0.5045 0.073 Uiso 1 1 calc R . .
C19 C 0.4423(4) 0.30805(19) 0.4174(3) 0.0481(10) Uani 1 1 d . . .
H19 H 0.5166 0.3134 0.3976 0.058 Uiso 1 1 calc R . .
C20 C 0.4796(5) 0.5388(2) 0.3842(3) 0.0518(11) Uani 1 1 d . . .
C21 C 0.5526(5) 0.5653(2) 0.4485(3) 0.0625(14) Uani 1 1 d . . .
H21 H 0.5240 0.5996 0.4744 0.075 Uiso 1 1 calc R . .
C22 C 0.6636(5) 0.5427(2) 0.4743(3) 0.0635(13) Uani 1 1 d . . .
H22 H 0.7116 0.5611 0.5175 0.076 Uiso 1 1 calc R . .
C23 C 0.7059(4) 0.4916(2) 0.4360(3) 0.0501(11) Uani 1 1 d . . .
C24 C 0.6278(4) 0.46716(18) 0.3718(2) 0.0402(9) Uani 1 1 d . . .
C25 C 0.8220(4) 0.4644(2) 0.4575(3) 0.0569(12) Uani 1 1 d . . .
H25 H 0.8732 0.4806 0.5009 0.068 Uiso 1 1 calc R . .
C26 C 0.8598(4) 0.4164(2) 0.4174(3) 0.0528(11) Uani 1 1 d . . .
H26 H 0.9370 0.3999 0.4325 0.063 Uiso 1 1 calc R . .
C27 C 0.7829(4) 0.39016(19) 0.3516(2) 0.0423(9) Uani 1 1 d . . .
C28 C 0.6685(4) 0.41588(18) 0.3296(2) 0.0377(9) Uani 1 1 d . . .
C29 C 0.8150(4) 0.3402(2) 0.3048(3) 0.0452(10) Uani 1 1 d . . .
H29 H 0.8913 0.3219 0.3166 0.054 Uiso 1 1 calc R . .
C30 C 0.7360(4) 0.31838(19) 0.2427(2) 0.0433(9) Uani 1 1 d . . .
H30 H 0.7572 0.2849 0.2121 0.052 Uiso 1 1 calc R . .
C31 C 0.6228(3) 0.34672(17) 0.2253(2) 0.0361(8) Uani 1 1 d . . .
C32 C 0.5286(3) 0.33111(17) 0.1602(2) 0.0344(8) Uani 1 1 d . . .
C33 C 0.4260(4) 0.29209(19) 0.0588(2) 0.0419(9) Uani 1 1 d . . .
C34 C 0.3598(3) 0.34187(17) 0.0856(2) 0.0362(8) Uani 1 1 d . . .
C35 C 0.3782(5) 0.2589(2) -0.0088(3) 0.0627(13) Uani 1 1 d . . .
H35 H 0.4205 0.2255 -0.0270 0.075 Uiso 1 1 calc R . .
C36 C 0.2689(5) 0.2761(3) -0.0479(3) 0.0703(15) Uani 1 1 d . . .
H36 H 0.2363 0.2542 -0.0935 0.084 Uiso 1 1 calc R . .
C37 C 0.2043(4) 0.3257(2) -0.0212(3) 0.0594(12) Uani 1 1 d . . .
H37 H 0.1294 0.3363 -0.0496 0.071 Uiso 1 1 calc R . .
C38 C 0.2480(4) 0.35894(19) 0.0455(2) 0.0448(10) Uani 1 1 d . . .
H38 H 0.2043 0.3919 0.0634 0.054 Uiso 1 1 calc R . .
C39 C 0.6366(5) 0.5175(3) 0.1494(4) 0.0742(16) Uani 1 1 d . . .
H39A H 0.6460 0.5199 0.2073 0.111 Uiso 1 1 calc R . .
H39B H 0.6940 0.5448 0.1288 0.111 Uiso 1 1 calc R . .
H39C H 0.6510 0.4758 0.1332 0.111 Uiso 1 1 calc R . .
C40 C 0.3561(5) 0.5631(2) 0.3565(3) 0.0671(14) Uani 1 1 d . . .
H40A H 0.3506 0.5737 0.3003 0.101 Uiso 1 1 calc R . .
H40B H 0.3413 0.5993 0.3872 0.101 Uiso 1 1 calc R . .
H40C H 0.2965 0.5320 0.3641 0.101 Uiso 1 1 calc R . .
C99A C 0.065(9) 0.354(3) 0.674(5) 0.075(4) Uani 0.275(13) 1 d P A 1
H99A H 0.0618 0.3160 0.6419 0.089 Uiso 0.275(13) 1 calc PR A 1
Cl4A Cl 0.028(3) 0.3451(11) 0.7694(11) 0.1639(19) Uani 0.275(13) 1 d P A 1
Cl5A Cl 0.050(2) 0.4079(5) 0.6292(7) 0.138(5) Uani 0.275(13) 1 d P A 1
Cl6A Cl 0.204(2) 0.3742(13) 0.7177(17) 0.239(3) Uani 0.275(13) 1 d P A 1
C99B C 0.083(3) 0.3436(11) 0.6853(15) 0.075(4) Uani 0.725(13) 1 d P A 2
H99B H 0.0783 0.3042 0.6558 0.089 Uiso 0.725(13) 1 calc PR A 2
Cl4B Cl 0.0588(10) 0.3278(4) 0.7782(4) 0.1639(19) Uani 0.725(13) 1 d P A 2
Cl5B Cl -0.0414(9) 0.3923(3) 0.6381(4) 0.183(3) Uani 0.725(13) 1 d P A 2
Cl6B Cl 0.2257(8) 0.3740(4) 0.6772(6) 0.239(3) Uani 0.725(13) 1 d P A 2
C98 C 0.3852(8) 0.7322(4) 0.2400(5) 0.116(3) Uani 1 1 d . . .
H98 H 0.3931 0.7673 0.2038 0.139 Uiso 1 1 calc R B 1
Cl1 Cl 0.5219(4) 0.68944(18) 0.2518(4) 0.176(2) Uani 0.752(4) 1 d P C 1
Cl2 Cl 0.3581(8) 0.7571(3) 0.3255(2) 0.277(5) Uani 0.752(4) 1 d P C 1
Cl3 Cl 0.2730(4) 0.68289(17) 0.1967(2) 0.1616(17) Uani 0.752(4) 1 d P C 1
Cl97 Cl 0.2441(13) 0.7161(5) 0.2683(8) 0.1616(17) Uani 0.248(4) 1 d P C 2
Cl99 Cl 0.4608(12) 0.7942(7) 0.3243(9) 0.153(5) Uiso 0.248(4) 1 d P C 2
Cl98 Cl 0.4437(12) 0.6927(5) 0.1946(7) 0.136(4) Uani 0.248(4) 1 d P 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 N2 2.102(3) . ?
Fe1 N5 2.107(3) . ?
Fe1 N6 2.120(3) . ?
Fe1 N3 2.125(3) . ?
Fe1 N4 2.311(3) . ?
Fe1 N1 2.333(3) . ?
N1 C1 1.336(6) . ?
N1 C5 1.365(6) . ?
N2 C12 1.341(5) . ?
N2 C9 1.351(5) . ?
N3 C13 1.349(5) . ?
N3 C15 1.382(5) . ?
N4 C20 1.335(5) . ?
N4 C24 1.362(5) . ?
N5 C31 1.334(5) . ?
N5 C28 1.346(5) . ?
N6 C32 1.360(5) . ?
N6 C34 1.372(5) . ?
N7 C13 1.345(5) . ?
N7 C14 1.375(6) . ?
N8 C32 1.334(5) . ?
N8 C33 1.377(5) . ?
C1 C2 1.405(7) . ?
C1 C39 1.490(7) . ?
C2 C3 1.352(9) . ?
C2 H2 0.9400 . ?
C3 C4 1.405(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.407(6) . ?
C4 C6 1.431(8) . ?
C5 C9 1.432(6) . ?
C6 C7 1.345(8) . ?
C6 H6 0.9400 . ?
C7 C8 1.441(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.394(6) . ?
C8 C10 1.404(7) . ?
C10 C11 1.373(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.399(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.456(6) . ?
C14 C15 1.414(6) . ?
C14 C16 1.416(6) . ?
C15 C19 1.397(6) . ?
C16 C17 1.367(7) . ?
C16 H16 0.9400 . ?
C17 C18 1.402(7) . ?
C17 H17 0.9400 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 C21 1.397(7) . ?
C20 C40 1.498(7) . ?
C21 C22 1.356(8) . ?
C21 H21 0.9400 . ?
C22 C23 1.397(7) . ?
C22 H22 0.9400 . ?
C23 C24 1.409(6) . ?
C23 C25 1.432(7) . ?
C24 C28 1.429(6) . ?
C25 C26 1.342(7) . ?
C25 H25 0.9400 . ?
C26 C27 1.435(6) . ?
C26 H26 0.9400 . ?
C27 C28 1.402(6) . ?
C27 C29 1.417(6) . ?
C29 C30 1.369(6) . ?
C29 H29 0.9400 . ?
C30 C31 1.406(5) . ?
C30 H30 0.9400 . ?
C31 C32 1.463(5) . ?
C33 C35 1.398(6) . ?
C33 C34 1.418(5) . ?
C34 C38 1.395(6) . ?
C35 C36 1.366(7) . ?
C35 H35 0.9400 . ?
C36 C37 1.404(7) . ?
C36 H36 0.9400 . ?
C37 C38 1.377(6) . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C99A Cl5A 1.39(6) . ?
C99A Cl6A 1.70(10) . ?
C99A Cl4A 1.72(9) . ?
C99A H99A 0.9900 . ?
Cl4A Cl6A 2.33(4) . ?
Cl5A Cl6A 2.26(4) . ?
C99B Cl4B 1.66(3) . ?
C99B Cl6B 1.74(4) . ?
C99B Cl5B 1.853(19) . ?
C99B H99B 0.9900 . ?
C98 Cl98 1.371(13) . ?
C98 Cl2 1.606(10) . ?
C98 Cl97 1.739(17) . ?
C98 Cl3 1.742(9) . ?
C98 Cl1 1.779(10) . ?
C98 Cl99 2.066(17) . ?
C98 H98 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
N2 Fe1 N5 175.02(12) . . ?
N2 Fe1 N6 101.01(12) . . ?
N5 Fe1 N6 75.63(12) . . ?
N2 Fe1 N3 75.90(12) . . ?
N5 Fe1 N3 100.96(12) . . ?
N6 Fe1 N3 100.78(12) . . ?
N2 Fe1 N4 109.97(13) . . ?
N5 Fe1 N4 73.79(12) . . ?
N6 Fe1 N4 148.50(13) . . ?
N3 Fe1 N4 92.29(12) . . ?
N2 Fe1 N1 73.47(13) . . ?
N5 Fe1 N1 109.93(12) . . ?
N6 Fe1 N1 89.91(12) . . ?
N3 Fe1 N1 148.96(13) . . ?
N4 Fe1 N1 93.45(12) . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Fe1 130.7(3) . . ?
C5 N1 Fe1 111.1(3) . . ?
C12 N2 C9 120.5(3) . . ?
C12 N2 Fe1 118.6(3) . . ?
C9 N2 Fe1 120.6(3) . . ?
C13 N3 C15 103.2(3) . . ?
C13 N3 Fe1 115.1(3) . . ?
C15 N3 Fe1 141.7(3) . . ?
C20 N4 C24 117.4(4) . . ?
C20 N4 Fe1 130.6(3) . . ?
C24 N4 Fe1 111.9(2) . . ?
C31 N5 C28 120.4(3) . . ?
C31 N5 Fe1 119.5(3) . . ?
C28 N5 Fe1 120.1(3) . . ?
C32 N6 C34 103.6(3) . . ?
C32 N6 Fe1 114.9(2) . . ?
C34 N6 Fe1 141.2(3) . . ?
C13 N7 C14 101.8(3) . . ?
C32 N8 C33 102.6(3) . . ?
N1 C1 C2 121.1(5) . . ?
N1 C1 C39 117.9(4) . . ?
C2 C1 C39 120.9(5) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 116.7(5) . . ?
C3 C4 C6 124.3(5) . . ?
C5 C4 C6 118.9(5) . . ?
N1 C5 C4 123.8(4) . . ?
N1 C5 C9 117.8(4) . . ?
C4 C5 C9 118.5(4) . . ?
C7 C6 C4 122.1(5) . . ?
C7 C6 H6 118.9 . . ?
C4 C6 H6 118.9 . . ?
C6 C7 C8 120.5(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C10 116.9(4) . . ?
C9 C8 C7 118.2(5) . . ?
C10 C8 C7 124.9(5) . . ?
N2 C9 C8 122.3(4) . . ?
N2 C9 C5 115.9(4) . . ?
C8 C9 C5 121.7(4) . . ?
C11 C10 C8 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C8 C10 H10 119.7 . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 120.2(4) . . ?
N2 C12 C13 112.9(3) . . ?
C11 C12 C13 126.8(4) . . ?
N7 C13 N3 117.4(4) . . ?
N7 C13 C12 125.3(4) . . ?
N3 C13 C12 117.3(3) . . ?
N7 C14 C15 110.3(3) . . ?
N7 C14 C16 130.2(4) . . ?
C15 C14 C16 119.6(4) . . ?
N3 C15 C19 131.3(4) . . ?
N3 C15 C14 107.3(3) . . ?
C19 C15 C14 121.4(4) . . ?
C17 C16 C14 117.7(5) . . ?
C17 C16 H16 121.1 . . ?
C14 C16 H16 121.1 . . ?
C16 C17 C18 122.2(4) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C15 117.8(5) . . ?
C18 C19 H19 121.1 . . ?
C15 C19 H19 121.1 . . ?
N4 C20 C21 121.3(5) . . ?
N4 C20 C40 117.2(4) . . ?
C21 C20 C40 121.5(4) . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 116.3(4) . . ?
C22 C23 C25 124.2(4) . . ?
C24 C23 C25 119.5(4) . . ?
N4 C24 C23 124.2(4) . . ?
N4 C24 C28 117.5(3) . . ?
C23 C24 C28 118.3(4) . . ?
C26 C25 C23 121.9(4) . . ?
C26 C25 H25 119.0 . . ?
C23 C25 H25 119.0 . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C29 116.5(4) . . ?
C28 C27 C26 118.9(4) . . ?
C29 C27 C26 124.6(4) . . ?
N5 C28 C27 122.5(4) . . ?
N5 C28 C24 116.4(4) . . ?
C27 C28 C24 121.1(4) . . ?
C30 C29 C27 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C27 C29 H29 119.7 . . ?
C29 C30 C31 119.0(4) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N5 C31 C30 121.1(4) . . ?
N5 C31 C32 112.1(3) . . ?
C30 C31 C32 126.8(4) . . ?
N8 C32 N6 116.7(3) . . ?
N8 C32 C31 125.9(3) . . ?
N6 C32 C31 117.4(3) . . ?
N8 C33 C35 130.7(4) . . ?
N8 C33 C34 109.7(3) . . ?
C35 C33 C34 119.6(4) . . ?
N6 C34 C38 131.2(4) . . ?
N6 C34 C33 107.4(3) . . ?
C38 C34 C33 121.4(4) . . ?
C36 C35 C33 118.7(4) . . ?
C36 C35 H35 120.7 . . ?
C33 C35 H35 120.7 . . ?
C35 C36 C37 121.4(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 121.5(4) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C34 117.5(4) . . ?
C37 C38 H38 121.3 . . ?
C34 C38 H38 121.3 . . ?
C1 C39 H39A 109.5 . . ?
C1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 C40 H40A 109.5 . . ?
C20 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C20 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl5A C99A Cl6A 93(5) . . ?
Cl5A C99A Cl4A 125(6) . . ?
Cl6A C99A Cl4A 86(4) . . ?
Cl5A C99A H99A 114.7 . . ?
Cl6A C99A H99A 114.7 . . ?
Cl4A C99A H99A 114.7 . . ?
C99A Cl4A Cl6A 47(3) . . ?
C99A Cl5A Cl6A 49(4) . . ?
C99A Cl6A Cl5A 38(2) . . ?
C99A Cl6A Cl4A 47(3) . . ?
Cl5A Cl6A Cl4A 74.2(10) . . ?
Cl4B C99B Cl6B 114.3(15) . . ?
Cl4B C99B Cl5B 108.6(18) . . ?
Cl6B C99B Cl5B 113.2(13) . . ?
Cl4B C99B H99B 106.7 . . ?
Cl6B C99B H99B 106.7 . . ?
Cl5B C99B H99B 106.7 . . ?
Cl98 C98 Cl2 150.5(8) . . ?
Cl98 C98 Cl97 122.6(9) . . ?
Cl2 C98 Cl97 62.7(6) . . ?
Cl98 C98 Cl3 75.4(7) . . ?
Cl2 C98 Cl3 112.3(7) . . ?
Cl97 C98 Cl3 50.3(5) . . ?
Cl98 C98 Cl1 43.2(5) . . ?
Cl2 C98 Cl1 109.4(5) . . ?
Cl97 C98 Cl1 131.2(6) . . ?
Cl3 C98 Cl1 106.7(6) . . ?
Cl98 C98 Cl99 127.8(9) . . ?
Cl2 C98 Cl99 42.8(5) . . ?
Cl97 C98 Cl99 104.5(8) . . ?
Cl3 C98 Cl99 154.7(8) . . ?
Cl1 C98 Cl99 89.6(6) . . ?
Cl98 C98 H98 93.3 . . ?
Cl2 C98 H98 109.5 . . ?
Cl97 C98 H98 118.5 . . ?
Cl3 C98 H98 109.5 . . ?
Cl1 C98 H98 109.5 . . ?
Cl99 C98 H98 81.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C1 178.5(4) . . . . ?
N5 Fe1 N1 C1 -5.3(4) . . . . ?
N6 Fe1 N1 C1 -80.0(4) . . . . ?
N3 Fe1 N1 C1 168.9(4) . . . . ?
N4 Fe1 N1 C1 68.7(4) . . . . ?
N2 Fe1 N1 C5 -8.8(3) . . . . ?
N5 Fe1 N1 C5 167.4(3) . . . . ?
N6 Fe1 N1 C5 92.7(3) . . . . ?
N3 Fe1 N1 C5 -18.4(4) . . . . ?
N4 Fe1 N1 C5 -118.6(3) . . . . ?
N5 Fe1 N2 C12 48.3(15) . . . . ?
N6 Fe1 N2 C12 95.5(3) . . . . ?
N3 Fe1 N2 C12 -3.0(3) . . . . ?
N4 Fe1 N2 C12 -90.2(3) . . . . ?
N1 Fe1 N2 C12 -177.9(3) . . . . ?
N5 Fe1 N2 C9 -124.7(13) . . . . ?
N6 Fe1 N2 C9 -77.5(3) . . . . ?
N3 Fe1 N2 C9 -176.0(3) . . . . ?
N4 Fe1 N2 C9 96.7(3) . . . . ?
N1 Fe1 N2 C9 9.1(3) . . . . ?
N2 Fe1 N3 C13 0.0(3) . . . . ?
N5 Fe1 N3 C13 -176.1(3) . . . . ?
N6 Fe1 N3 C13 -98.8(3) . . . . ?
N4 Fe1 N3 C13 110.0(3) . . . . ?
N1 Fe1 N3 C13 9.4(4) . . . . ?
N2 Fe1 N3 C15 -177.9(4) . . . . ?
N5 Fe1 N3 C15 6.1(4) . . . . ?
N6 Fe1 N3 C15 83.4(4) . . . . ?
N4 Fe1 N3 C15 -67.8(4) . . . . ?
N1 Fe1 N3 C15 -168.4(3) . . . . ?
N2 Fe1 N4 C20 -4.1(4) . . . . ?
N5 Fe1 N4 C20 179.4(4) . . . . ?
N6 Fe1 N4 C20 165.1(3) . . . . ?
N3 Fe1 N4 C20 -79.9(4) . . . . ?
N1 Fe1 N4 C20 69.6(4) . . . . ?
N2 Fe1 N4 C24 172.1(3) . . . . ?
N5 Fe1 N4 C24 -4.5(3) . . . . ?
N6 Fe1 N4 C24 -18.7(4) . . . . ?
N3 Fe1 N4 C24 96.3(3) . . . . ?
N1 Fe1 N4 C24 -114.2(3) . . . . ?
N2 Fe1 N5 C31 42.2(15) . . . . ?
N6 Fe1 N5 C31 -5.8(3) . . . . ?
N3 Fe1 N5 C31 92.6(3) . . . . ?
N4 Fe1 N5 C31 -178.2(3) . . . . ?
N1 Fe1 N5 C31 -90.4(3) . . . . ?
N2 Fe1 N5 C28 -135.5(13) . . . . ?
N6 Fe1 N5 C28 176.4(3) . . . . ?
N3 Fe1 N5 C28 -85.1(3) . . . . ?
N4 Fe1 N5 C28 4.1(3) . . . . ?
N1 Fe1 N5 C28 91.9(3) . . . . ?
N2 Fe1 N6 C32 -169.8(3) . . . . ?
N5 Fe1 N6 C32 6.4(2) . . . . ?
N3 Fe1 N6 C32 -92.2(3) . . . . ?
N4 Fe1 N6 C32 20.6(4) . . . . ?
N1 Fe1 N6 C32 117.1(3) . . . . ?
N2 Fe1 N6 C34 2.3(4) . . . . ?
N5 Fe1 N6 C34 178.6(4) . . . . ?
N3 Fe1 N6 C34 79.9(4) . . . . ?
N4 Fe1 N6 C34 -167.3(3) . . . . ?
N1 Fe1 N6 C34 -70.8(4) . . . . ?
C5 N1 C1 C2 -0.1(7) . . . . ?
Fe1 N1 C1 C2 172.2(4) . . . . ?
C5 N1 C1 C39 -179.7(4) . . . . ?
Fe1 N1 C1 C39 -7.4(7) . . . . ?
N1 C1 C2 C3 1.1(9) . . . . ?
C39 C1 C2 C3 -179.3(6) . . . . ?
C1 C2 C3 C4 -1.4(9) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C2 C3 C4 C6 -178.5(6) . . . . ?
C1 N1 C5 C4 -0.4(6) . . . . ?
Fe1 N1 C5 C4 -174.2(4) . . . . ?
C1 N1 C5 C9 -178.2(4) . . . . ?
Fe1 N1 C5 C9 8.1(5) . . . . ?
C3 C4 C5 N1 0.1(7) . . . . ?
C6 C4 C5 N1 179.5(4) . . . . ?
C3 C4 C5 C9 177.8(5) . . . . ?
C6 C4 C5 C9 -2.8(7) . . . . ?
C3 C4 C6 C7 -178.0(6) . . . . ?
C5 C4 C6 C7 2.7(8) . . . . ?
C4 C6 C7 C8 -0.5(9) . . . . ?
C6 C7 C8 C9 -1.6(8) . . . . ?
C6 C7 C8 C10 178.1(6) . . . . ?
C12 N2 C9 C8 -0.7(6) . . . . ?
Fe1 N2 C9 C8 172.3(3) . . . . ?
C12 N2 C9 C5 179.1(4) . . . . ?
Fe1 N2 C9 C5 -7.9(5) . . . . ?
C10 C8 C9 N2 1.4(7) . . . . ?
C7 C8 C9 N2 -178.9(4) . . . . ?
C10 C8 C9 C5 -178.4(4) . . . . ?
C7 C8 C9 C5 1.3(7) . . . . ?
N1 C5 C9 N2 -1.1(6) . . . . ?
C4 C5 C9 N2 -178.9(4) . . . . ?
N1 C5 C9 C8 178.7(4) . . . . ?
C4 C5 C9 C8 0.9(6) . . . . ?
C9 C8 C10 C11 -1.3(8) . . . . ?
C7 C8 C10 C11 179.0(5) . . . . ?
C8 C10 C11 C12 0.5(9) . . . . ?
C9 N2 C12 C11 -0.2(6) . . . . ?
Fe1 N2 C12 C11 -173.3(3) . . . . ?
C9 N2 C12 C13 178.2(3) . . . . ?
Fe1 N2 C12 C13 5.2(5) . . . . ?
C10 C11 C12 N2 0.3(8) . . . . ?
C10 C11 C12 C13 -177.9(5) . . . . ?
C14 N7 C13 N3 -0.7(5) . . . . ?
C14 N7 C13 C12 179.2(4) . . . . ?
C15 N3 C13 N7 1.3(5) . . . . ?
Fe1 N3 C13 N7 -177.4(3) . . . . ?
C15 N3 C13 C12 -178.6(3) . . . . ?
Fe1 N3 C13 C12 2.8(5) . . . . ?
N2 C12 C13 N7 175.0(4) . . . . ?
C11 C12 C13 N7 -6.7(7) . . . . ?
N2 C12 C13 N3 -5.2(5) . . . . ?
C11 C12 C13 N3 173.2(4) . . . . ?
C13 N7 C14 C15 -0.2(4) . . . . ?
C13 N7 C14 C16 179.1(5) . . . . ?
C13 N3 C15 C19 178.6(4) . . . . ?
Fe1 N3 C15 C19 -3.5(7) . . . . ?
C13 N3 C15 C14 -1.2(4) . . . . ?
Fe1 N3 C15 C14 176.8(3) . . . . ?
N7 C14 C15 N3 0.9(4) . . . . ?
C16 C14 C15 N3 -178.4(4) . . . . ?
N7 C14 C15 C19 -178.9(4) . . . . ?
C16 C14 C15 C19 1.7(6) . . . . ?
N7 C14 C16 C17 -179.2(4) . . . . ?
C15 C14 C16 C17 0.0(7) . . . . ?
C14 C16 C17 C18 -1.1(7) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C17 C18 C19 C15 1.1(7) . . . . ?
N3 C15 C19 C18 178.0(4) . . . . ?
C14 C15 C19 C18 -2.2(6) . . . . ?
C24 N4 C20 C21 0.4(6) . . . . ?
Fe1 N4 C20 C21 176.4(3) . . . . ?
C24 N4 C20 C40 -178.7(4) . . . . ?
Fe1 N4 C20 C40 -2.7(6) . . . . ?
N4 C20 C21 C22 -0.1(8) . . . . ?
C40 C20 C21 C22 179.0(5) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C21 C22 C23 C25 179.1(5) . . . . ?
C20 N4 C24 C23 -0.5(6) . . . . ?
Fe1 N4 C24 C23 -177.2(3) . . . . ?
C20 N4 C24 C28 -178.7(4) . . . . ?
Fe1 N4 C24 C28 4.5(4) . . . . ?
C22 C23 C24 N4 0.3(6) . . . . ?
C25 C23 C24 N4 -178.9(4) . . . . ?
C22 C23 C24 C28 178.5(4) . . . . ?
C25 C23 C24 C28 -0.6(6) . . . . ?
C22 C23 C25 C26 -178.1(5) . . . . ?
C24 C23 C25 C26 0.9(7) . . . . ?
C23 C25 C26 C27 -0.9(7) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C25 C26 C27 C29 178.9(4) . . . . ?
C31 N5 C28 C27 -0.9(5) . . . . ?
Fe1 N5 C28 C27 176.8(3) . . . . ?
C31 N5 C28 C24 179.2(3) . . . . ?
Fe1 N5 C28 C24 -3.1(4) . . . . ?
C29 C27 C28 N5 1.3(6) . . . . ?
C26 C27 C28 N5 179.7(4) . . . . ?
C29 C27 C28 C24 -178.8(4) . . . . ?
C26 C27 C28 C24 -0.4(6) . . . . ?
N4 C24 C28 N5 -1.4(5) . . . . ?
C23 C24 C28 N5 -179.7(3) . . . . ?
N4 C24 C28 C27 178.7(3) . . . . ?
C23 C24 C28 C27 0.4(6) . . . . ?
C28 C27 C29 C30 -1.2(6) . . . . ?
C26 C27 C29 C30 -179.5(4) . . . . ?
C27 C29 C30 C31 0.7(6) . . . . ?
C28 N5 C31 C30 0.4(5) . . . . ?
Fe1 N5 C31 C30 -177.3(3) . . . . ?
C28 N5 C31 C32 -178.2(3) . . . . ?
Fe1 N5 C31 C32 4.1(4) . . . . ?
C29 C30 C31 N5 -0.3(6) . . . . ?
C29 C30 C31 C32 178.0(4) . . . . ?
C33 N8 C32 N6 0.3(5) . . . . ?
C33 N8 C32 C31 -178.3(4) . . . . ?
C34 N6 C32 N8 -0.3(4) . . . . ?
Fe1 N6 C32 N8 174.7(3) . . . . ?
C34 N6 C32 C31 178.4(3) . . . . ?
Fe1 N6 C32 C31 -6.6(4) . . . . ?
N5 C31 C32 N8 -179.6(4) . . . . ?
C30 C31 C32 N8 1.9(6) . . . . ?
N5 C31 C32 N6 1.8(5) . . . . ?
C30 C31 C32 N6 -176.7(4) . . . . ?
C32 N8 C33 C35 178.8(5) . . . . ?
C32 N8 C33 C34 -0.2(4) . . . . ?
C32 N6 C34 C38 -178.2(4) . . . . ?
Fe1 N6 C34 C38 9.1(7) . . . . ?
C32 N6 C34 C33 0.1(4) . . . . ?
Fe1 N6 C34 C33 -172.5(3) . . . . ?
N8 C33 C34 N6 0.0(5) . . . . ?
C35 C33 C34 N6 -179.1(4) . . . . ?
N8 C33 C34 C38 178.6(4) . . . . ?
C35 C33 C34 C38 -0.5(6) . . . . ?
N8 C33 C35 C36 -178.2(5) . . . . ?
C34 C33 C35 C36 0.7(8) . . . . ?
C33 C35 C36 C37 -0.4(9) . . . . ?
C35 C36 C37 C38 -0.2(9) . . . . ?
C36 C37 C38 C34 0.5(8) . . . . ?
N6 C34 C38 C37 178.1(4) . . . . ?
C33 C34 C38 C37 -0.1(6) . . . . ?
Cl5A C99A Cl4A Cl6A -91(8) . . . . ?
Cl4A C99A Cl5A Cl6A 88(7) . . . . ?
Cl4A C99A Cl6A Cl5A -125(6) . . . . ?
Cl5A C99A Cl6A Cl4A 125(6) . . . . ?
C99A Cl5A Cl6A Cl4A -39(5) . . . . ?
C99A Cl4A Cl6A Cl5A 31(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 1007130'
