# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_C32H46Cl2FeN4
_audit_block_doi                 10.5517/ccz7fp9
_database_code_depnum_ccdc_archive 'CCDC 900881'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/om300885d 2012
_audit_update_record             
;
2013-06-07 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C32 H46 Cl2 Fe N4) 2.25(C H2 Cl2)'
_chemical_formula_sum            'C34.25 H50.50 Cl6.50 Fe N4'
_chemical_formula_weight         804.56

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 4(1)/a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/4, x+3/4, z+3/4'
'y+1/4, -x+1/4, z+1/4'
'-x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+5/4'
'y+3/4, -x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-3/4'
'-y-1/4, x-1/4, -z-1/4'
'x, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z-1/4'
'-y+1/4, x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'

_cell_length_a                   21.4058(9)
_cell_length_b                   21.4058(9)
_cell_length_c                   35.1534(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16107.6(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.80

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            wine-red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    none
_exptl_crystal_F_000             6728
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_T_max  0.8921
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            147766
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         32.15
_reflns_number_total             14118
_reflns_number_gt                12293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0646P)²+21.4354P] 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       na
_refine_ls_number_reflns         14118
_refine_ls_number_parameters     417
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.284526(15) 0.503421(14) -0.045915(8) 0.01820(6) Uani 1 1 d . . .
Cl2 Cl 0.23328(3) 0.51444(3) -0.102385(13) 0.02791(11) Uani 1 1 d . . .
Cl1 Cl 0.39055(2) 0.50181(3) -0.060253(15) 0.02437(10) Uani 1 1 d . . .
N3 N 0.26913(10) 0.59241(8) -0.02892(5) 0.0233(4) Uani 1 1 d . . .
N4 N 0.26616(8) 0.41162(8) -0.03700(5) 0.0169(3) Uani 1 1 d . . .
N1 N 0.29865(10) 0.54941(9) 0.02680(5) 0.0224(4) Uani 1 1 d . . .
N2 N 0.29548(9) 0.43993(8) 0.02216(5) 0.0184(3) Uani 1 1 d . . .
C1 C 0.29468(10) 0.49696(10) 0.00509(5) 0.0188(3) Uani 1 1 d . . .
C2 C 0.31235(13) 0.54791(11) 0.06777(6) 0.0268(5) Uani 1 1 d . . .
H2A H 0.2731 0.5511 0.0825 0.032 Uiso 1 1 calc R . .
H2B H 0.3394 0.5836 0.0747 0.032 Uiso 1 1 calc R . .
C3 C 0.34503(11) 0.48711(12) 0.07700(6) 0.0256(4) Uani 1 1 d . . .
H3A H 0.3512 0.4840 0.1048 0.031 Uiso 1 1 calc R . .
H3B H 0.3867 0.4866 0.0647 0.031 Uiso 1 1 calc R . .
C4 C 0.30716(11) 0.43156(11) 0.06325(6) 0.0226(4) Uani 1 1 d . . .
H4A H 0.3305 0.3923 0.0677 0.027 Uiso 1 1 calc R . .
H4B H 0.2671 0.4293 0.0772 0.027 Uiso 1 1 calc R . .
C5 C 0.27772(10) 0.39315(9) -0.00229(5) 0.0173(3) Uani 1 1 d . . .
C6 C 0.27173(11) 0.32863(10) 0.01287(6) 0.0235(4) Uani 1 1 d . . .
H6A H 0.2595 0.3003 -0.0077 0.035 Uiso 1 1 calc R . .
H6B H 0.2398 0.3278 0.0329 0.035 Uiso 1 1 calc R . .
H6C H 0.3119 0.3152 0.0235 0.035 Uiso 1 1 calc R . .
C7 C 0.24990(10) 0.36461(9) -0.06466(5) 0.0173(3) Uani 1 1 d . . .
C8 C 0.29733(10) 0.32883(10) -0.08172(6) 0.0189(4) Uani 1 1 d . . .
C9 C 0.27933(11) 0.28235(10) -0.10758(6) 0.0235(4) Uani 1 1 d . . .
H9A H 0.3105 0.2577 -0.1195 0.028 Uiso 1 1 calc R . .
C10 C 0.21734(12) 0.27165(11) -0.11603(7) 0.0261(4) Uani 1 1 d . . .
H10A H 0.2062 0.2395 -0.1334 0.031 Uiso 1 1 calc R . .
C11 C 0.17141(12) 0.30762(12) -0.09931(7) 0.0261(4) Uani 1 1 d . . .
H11A H 0.1289 0.3001 -0.1055 0.031 Uiso 1 1 calc R . .
C12 C 0.18654(10) 0.35497(11) -0.07344(6) 0.0212(4) Uani 1 1 d . . .
C13 C 0.36637(10) 0.33763(10) -0.07311(6) 0.0197(4) Uani 1 1 d . . .
H13A H 0.3703 0.3716 -0.0537 0.024 Uiso 1 1 calc R . .
C14 C 0.39624(12) 0.27878(10) -0.05669(7) 0.0243(4) Uani 1 1 d . . .
H14A H 0.4406 0.2865 -0.0518 0.036 Uiso 1 1 calc R . .
H14B H 0.3919 0.2444 -0.0749 0.036 Uiso 1 1 calc R . .
H14C H 0.3754 0.2677 -0.0328 0.036 Uiso 1 1 calc R . .
C15 C 0.40230(11) 0.35795(12) -0.10869(6) 0.0261(4) Uani 1 1 d . . .
H15A H 0.4466 0.3632 -0.1024 0.039 Uiso 1 1 calc R . .
H15B H 0.3854 0.3977 -0.1180 0.039 Uiso 1 1 calc R . .
H15C H 0.3979 0.3260 -0.1285 0.039 Uiso 1 1 calc R . .
C16 C 0.13470(11) 0.39211(12) -0.05458(6) 0.0262(4) Uani 1 1 d . . .
H16A H 0.1542 0.4282 -0.0410 0.031 Uiso 1 1 calc R . .
C17 C 0.10048(14) 0.35216(18) -0.02516(8) 0.0414(7) Uani 1 1 d . . .
H17A H 0.1306 0.3357 -0.0067 0.062 Uiso 1 1 calc R . .
H17B H 0.0795 0.3173 -0.0380 0.062 Uiso 1 1 calc R . .
H17C H 0.0694 0.3778 -0.0119 0.062 Uiso 1 1 calc R . .
C18 C 0.08824(13) 0.41826(14) -0.08355(8) 0.0351(6) Uani 1 1 d . . .
H18A H 0.1107 0.4430 -0.1026 0.053 Uiso 1 1 calc R . .
H18B H 0.0578 0.4448 -0.0705 0.053 Uiso 1 1 calc R . .
H18C H 0.0665 0.3837 -0.0961 0.053 Uiso 1 1 calc R . .
C19 C 0.28248(12) 0.60206(10) 0.00682(6) 0.0240(4) Uani 1 1 d . . .
C20 C 0.27921(16) 0.66258(11) 0.02755(7) 0.0357(6) Uani 1 1 d . . .
H20A H 0.2668 0.6958 0.0099 0.054 Uiso 1 1 calc R . .
H20B H 0.3203 0.6724 0.0383 0.054 Uiso 1 1 calc R . .
H20C H 0.2484 0.6595 0.0481 0.054 Uiso 1 1 calc R . .
C21 C 0.24712(13) 0.64401(10) -0.05134(6) 0.0263(4) Uani 1 1 d . . .
C22 C 0.18244(15) 0.65767(13) -0.05073(8) 0.0346(6) Uani 1 1 d . . .
C23 C 0.16143(17) 0.70804(14) -0.07222(9) 0.0407(6) Uani 1 1 d . . .
H23A H 0.1183 0.7185 -0.0719 0.049 Uiso 1 1 calc R . .
C24 C 0.20229(15) 0.74334(12) -0.09404(8) 0.0351(6) Uani 1 1 d . . .
H24A H 0.1872 0.7778 -0.1084 0.042 Uiso 1 1 calc R . .
C25 C 0.26448(14) 0.72846(11) -0.09482(6) 0.0307(5) Uani 1 1 d . . .
H25A H 0.2919 0.7526 -0.1102 0.037 Uiso 1 1 calc R . .
C26 C 0.28888(13) 0.67850(10) -0.07361(6) 0.0255(4) Uani 1 1 d . . .
C27 C 0.13585(17) 0.61922(15) -0.02808(10) 0.0461(7) Uani 1 1 d . . .
H27A H 0.1595 0.5849 -0.0152 0.055 Uiso 1 1 calc R . .
C28 C 0.0869(2) 0.58927(19) -0.05332(14) 0.0627(11) Uani 1 1 d . . .
H28A H 0.1075 0.5657 -0.0737 0.094 Uiso 1 1 calc R . .
H28B H 0.0604 0.6218 -0.0645 0.094 Uiso 1 1 calc R . .
H28C H 0.0610 0.5609 -0.0381 0.094 Uiso 1 1 calc R . .
C29 C 0.1044(2) 0.6590(2) 0.00311(11) 0.0589(9) Uani 1 1 d . . .
H29A H 0.0740 0.6333 0.0169 0.088 Uiso 1 1 calc R . .
H29B H 0.0829 0.6945 -0.0086 0.088 Uiso 1 1 calc R . .
H29C H 0.1362 0.6743 0.0208 0.088 Uiso 1 1 calc R . .
C30 C 0.35777(14) 0.66385(11) -0.07642(7) 0.0301(5) Uani 1 1 d . . .
H30A H 0.3668 0.6281 -0.0589 0.036 Uiso 1 1 calc R . .
C31 C 0.37435(17) 0.64317(14) -0.11700(9) 0.0423(7) Uani 1 1 d . . .
H31A H 0.3485 0.6073 -0.1241 0.063 Uiso 1 1 calc R . .
H31B H 0.4185 0.6313 -0.1181 0.063 Uiso 1 1 calc R . .
H31C H 0.3666 0.6777 -0.1347 0.063 Uiso 1 1 calc R . .
C32 C 0.39806(16) 0.71911(14) -0.06392(9) 0.0402(6) Uani 1 1 d . . .
H32A H 0.3866 0.7314 -0.0380 0.060 Uiso 1 1 calc R . .
H32B H 0.3913 0.7543 -0.0812 0.060 Uiso 1 1 calc R . .
H32C H 0.4422 0.7070 -0.0645 0.060 Uiso 1 1 calc R . .
C1S C 0.49599(18) 0.41639(14) 0.00260(11) 0.0462(7) Uani 1 1 d . . .
H1SA H 0.5213 0.4429 0.0197 0.055 Uiso 1 1 calc R . .
H1SB H 0.4672 0.4439 -0.0117 0.055 Uiso 1 1 calc R . .
C2S C 0.21022(15) 0.63905(15) -0.16744(8) 0.0389(6) Uani 1 1 d . . .
H2SA H 0.2250 0.6176 -0.1442 0.047 Uiso 1 1 calc R . .
H2SB H 0.2222 0.6836 -0.1656 0.047 Uiso 1 1 calc R . .
Cl4S Cl 0.45229(4) 0.36318(4) 0.02985(2) 0.04512(17) Uani 1 1 d . . .
Cl3S Cl 0.54607(5) 0.37693(6) -0.02978(3) 0.0642(3) Uani 1 1 d . . .
Cl6S Cl 0.24579(6) 0.60551(5) -0.20757(2) 0.0587(2) Uani 1 1 d . . .
Cl5S Cl 0.12966(5) 0.63293(8) -0.17051(3) 0.0848(4) Uani 1 1 d . . .
C3S C 0.0112(11) 0.2957(10) 0.1062(4) 0.059 Uiso 0.25 1 d PD A -1
H3S1 H 0.0444 0.3277 0.1038 0.071 Uiso 0.25 1 calc PR A -1
H3S2 H -0.0283 0.3174 0.1124 0.071 Uiso 0.25 1 calc PR A -1
Cl7S Cl 0.0028(9) 0.2573(7) 0.06305(19) 0.1164(19) Uiso 0.25 1 d PD A -1
Cl8S Cl 0.0300(4) 0.2457(5) 0.1424(3) 0.1164(19) Uiso 0.25 1 d PD A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.8116(18) . ?
Fe1 N3 2.0234(18) . ?
Fe1 N4 2.0283(17) . ?
Fe1 Cl2 2.2803(6) . ?
Fe1 Cl1 2.3250(6) . ?
N3 C19 1.305(3) . ?
N3 C21 1.436(3) . ?
N4 C5 1.306(2) . ?
N4 C7 1.442(2) . ?
N1 C1 1.360(3) . ?
N1 C19 1.372(3) . ?
N1 C2 1.470(3) . ?
N2 C1 1.360(3) . ?
N2 C5 1.374(3) . ?
N2 C4 1.477(3) . ?
C2 C3 1.513(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.518(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.486(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.406(3) . ?
C7 C12 1.406(3) . ?
C8 C9 1.402(3) . ?
C8 C13 1.520(3) . ?
C9 C10 1.379(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.400(3) . ?
C11 H11A 0.9500 . ?
C12 C16 1.517(3) . ?
C13 C14 1.526(3) . ?
C13 C15 1.531(3) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.529(4) . ?
C16 C18 1.529(4) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.488(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.399(3) . ?
C21 C22 1.415(4) . ?
C22 C23 1.391(4) . ?
C22 C27 1.518(4) . ?
C23 C24 1.387(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.369(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.405(3) . ?
C25 H25A 0.9500 . ?
C26 C30 1.511(4) . ?
C27 C28 1.516(6) . ?
C27 C29 1.543(5) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.528(4) . ?
C30 C31 1.535(4) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1S Cl4S 1.758(4) . ?
C1S Cl3S 1.777(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S Cl5S 1.733(3) . ?
C2S Cl6S 1.756(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S Cl8S 1.711(17) . ?
C3S Cl7S 1.733(17) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 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
C1 Fe1 N3 78.42(8) . . ?
C1 Fe1 N4 78.25(8) . . ?
N3 Fe1 N4 146.60(7) . . ?
C1 Fe1 Cl2 158.02(7) . . ?
N3 Fe1 Cl2 94.66(6) . . ?
N4 Fe1 Cl2 98.13(5) . . ?
C1 Fe1 Cl1 95.53(7) . . ?
N3 Fe1 Cl1 103.71(6) . . ?
N4 Fe1 Cl1 102.02(5) . . ?
Cl2 Fe1 Cl1 106.40(2) . . ?
C19 N3 C21 118.58(18) . . ?
C19 N3 Fe1 113.43(15) . . ?
C21 N3 Fe1 127.98(14) . . ?
C5 N4 C7 117.66(16) . . ?
C5 N4 Fe1 113.63(13) . . ?
C7 N4 Fe1 128.22(12) . . ?
C1 N1 C19 112.02(17) . . ?
C1 N1 C2 122.95(18) . . ?
C19 N1 C2 124.73(18) . . ?
C1 N2 C5 112.00(16) . . ?
C1 N2 C4 122.85(17) . . ?
C5 N2 C4 124.80(17) . . ?
N1 C1 N2 119.51(16) . . ?
N1 C1 Fe1 119.98(15) . . ?
N2 C1 Fe1 120.44(14) . . ?
N1 C2 C3 108.73(18) . . ?
N1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 C4 111.02(19) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 107.86(17) . . ?
N2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N4 C5 N2 114.61(17) . . ?
N4 C5 C6 126.88(18) . . ?
N2 C5 C6 118.48(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 121.52(18) . . ?
C8 C7 N4 119.56(18) . . ?
C12 C7 N4 118.90(18) . . ?
C9 C8 C7 117.7(2) . . ?
C9 C8 C13 118.97(19) . . ?
C7 C8 C13 123.33(18) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 121.1(2) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 C7 118.2(2) . . ?
C11 C12 C16 119.6(2) . . ?
C7 C12 C16 122.17(18) . . ?
C8 C13 C14 112.35(18) . . ?
C8 C13 C15 111.15(18) . . ?
C14 C13 C15 109.46(19) . . ?
C8 C13 H13A 107.9 . . ?
C14 C13 H13A 107.9 . . ?
C15 C13 H13A 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.7(2) . . ?
C12 C16 C18 112.1(2) . . ?
C17 C16 C18 110.1(2) . . ?
C12 C16 H16A 107.9 . . ?
C17 C16 H16A 107.9 . . ?
C18 C16 H16A 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 N1 114.72(19) . . ?
N3 C19 C20 126.8(2) . . ?
N1 C19 C20 118.44(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 121.6(2) . . ?
C26 C21 N3 120.2(2) . . ?
C22 C21 N3 118.1(2) . . ?
C23 C22 C21 117.9(3) . . ?
C23 C22 C27 119.5(3) . . ?
C21 C22 C27 122.6(2) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 121.9(2) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C21 C26 C25 117.5(3) . . ?
C21 C26 C30 123.4(2) . . ?
C25 C26 C30 119.1(2) . . ?
C28 C27 C22 112.1(3) . . ?
C28 C27 C29 110.3(3) . . ?
C22 C27 C29 111.2(3) . . ?
C28 C27 H27A 107.7 . . ?
C22 C27 H27A 107.7 . . ?
C29 C27 H27A 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 111.8(2) . . ?
C26 C30 C31 110.3(2) . . ?
C32 C30 C31 111.1(2) . . ?
C26 C30 H30A 107.8 . . ?
C32 C30 H30A 107.8 . . ?
C31 C30 H30A 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl4S C1S Cl3S 111.22(16) . . ?
Cl4S C1S H1SA 109.4 . . ?
Cl3S C1S H1SA 109.4 . . ?
Cl4S C1S H1SB 109.4 . . ?
Cl3S C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?
Cl5S C2S Cl6S 110.51(17) . . ?
Cl5S C2S H2SA 109.5 . . ?
Cl6S C2S H2SA 109.5 . . ?
Cl5S C2S H2SB 109.5 . . ?
Cl6S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 108.1 . . ?
Cl8S C3S Cl7S 112.2(13) . . ?
Cl8S C3S H3S1 109.2 . . ?
Cl7S C3S H3S1 109.2 . . ?
Cl8S C3S H3S2 109.2 . . ?
Cl7S C3S H3S2 109.2 . . ?
H3S1 C3S H3S2 107.9 . . ?

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
C1 Fe1 N3 C19 9.18(18) . . . . ?
N4 Fe1 N3 C19 55.7(2) . . . . ?
Cl2 Fe1 N3 C19 168.09(17) . . . . ?
Cl1 Fe1 N3 C19 -83.76(17) . . . . ?
C1 Fe1 N3 C21 -172.1(2) . . . . ?
N4 Fe1 N3 C21 -125.6(2) . . . . ?
Cl2 Fe1 N3 C21 -13.1(2) . . . . ?
Cl1 Fe1 N3 C21 95.0(2) . . . . ?
C1 Fe1 N4 C5 -7.73(15) . . . . ?
N3 Fe1 N4 C5 -54.2(2) . . . . ?
Cl2 Fe1 N4 C5 -165.71(14) . . . . ?
Cl1 Fe1 N4 C5 85.50(15) . . . . ?
C1 Fe1 N4 C7 -179.52(19) . . . . ?
N3 Fe1 N4 C7 133.97(18) . . . . ?
Cl2 Fe1 N4 C7 22.50(18) . . . . ?
Cl1 Fe1 N4 C7 -86.29(17) . . . . ?
C19 N1 C1 N2 -165.5(2) . . . . ?
C2 N1 C1 N2 8.5(3) . . . . ?
C19 N1 C1 Fe1 11.4(3) . . . . ?
C2 N1 C1 Fe1 -174.49(18) . . . . ?
C5 N2 C1 N1 166.9(2) . . . . ?
C4 N2 C1 N1 -6.6(3) . . . . ?
C5 N2 C1 Fe1 -10.1(2) . . . . ?
C4 N2 C1 Fe1 176.42(16) . . . . ?
N3 Fe1 C1 N1 -11.26(18) . . . . ?
N4 Fe1 C1 N1 -167.20(19) . . . . ?
Cl2 Fe1 C1 N1 -84.6(2) . . . . ?
Cl1 Fe1 C1 N1 91.64(17) . . . . ?
N3 Fe1 C1 N2 165.69(19) . . . . ?
N4 Fe1 C1 N2 9.75(17) . . . . ?
Cl2 Fe1 C1 N2 92.3(2) . . . . ?
Cl1 Fe1 C1 N2 -91.41(17) . . . . ?
C1 N1 C2 C3 22.2(3) . . . . ?
C19 N1 C2 C3 -164.5(2) . . . . ?
N1 C2 C3 C4 -54.3(2) . . . . ?
C1 N2 C4 C3 -25.4(3) . . . . ?
C5 N2 C4 C3 161.9(2) . . . . ?
C2 C3 C4 N2 55.6(2) . . . . ?
C7 N4 C5 N2 177.36(18) . . . . ?
Fe1 N4 C5 N2 4.6(2) . . . . ?
C7 N4 C5 C6 -4.6(3) . . . . ?
Fe1 N4 C5 C6 -177.29(18) . . . . ?
C1 N2 C5 N4 2.6(3) . . . . ?
C4 N2 C5 N4 175.96(19) . . . . ?
C1 N2 C5 C6 -175.61(19) . . . . ?
C4 N2 C5 C6 -2.3(3) . . . . ?
C5 N4 C7 C8 -80.1(2) . . . . ?
Fe1 N4 C7 C8 91.4(2) . . . . ?
C5 N4 C7 C12 98.8(2) . . . . ?
Fe1 N4 C7 C12 -89.7(2) . . . . ?
C12 C7 C8 C9 -0.8(3) . . . . ?
N4 C7 C8 C9 178.09(18) . . . . ?
C12 C7 C8 C13 179.98(19) . . . . ?
N4 C7 C8 C13 -1.1(3) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C13 C8 C9 C10 179.0(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C7 -0.5(3) . . . . ?
C10 C11 C12 C16 -177.9(2) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
N4 C7 C12 C11 -177.72(19) . . . . ?
C8 C7 C12 C16 178.5(2) . . . . ?
N4 C7 C12 C16 -0.4(3) . . . . ?
C9 C8 C13 C14 -59.6(3) . . . . ?
C7 C8 C13 C14 119.6(2) . . . . ?
C9 C8 C13 C15 63.4(3) . . . . ?
C7 C8 C13 C15 -117.3(2) . . . . ?
C11 C12 C16 C17 72.1(3) . . . . ?
C7 C12 C16 C17 -105.2(3) . . . . ?
C11 C12 C16 C18 -51.3(3) . . . . ?
C7 C12 C16 C18 131.5(2) . . . . ?
C21 N3 C19 N1 175.3(2) . . . . ?
Fe1 N3 C19 N1 -5.8(3) . . . . ?
C21 N3 C19 C20 -1.9(4) . . . . ?
Fe1 N3 C19 C20 177.0(2) . . . . ?
C1 N1 C19 N3 -2.7(3) . . . . ?
C2 N1 C19 N3 -176.6(2) . . . . ?
C1 N1 C19 C20 174.8(2) . . . . ?
C2 N1 C19 C20 0.9(4) . . . . ?
C19 N3 C21 C26 95.6(3) . . . . ?
Fe1 N3 C21 C26 -83.1(3) . . . . ?
C19 N3 C21 C22 -85.7(3) . . . . ?
Fe1 N3 C21 C22 95.6(2) . . . . ?
C26 C21 C22 C23 -1.9(4) . . . . ?
N3 C21 C22 C23 179.4(2) . . . . ?
C26 C21 C22 C27 177.4(3) . . . . ?
N3 C21 C22 C27 -1.3(4) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C27 C22 C23 C24 -178.4(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C22 C21 C26 C25 1.5(3) . . . . ?
N3 C21 C26 C25 -179.89(19) . . . . ?
C22 C21 C26 C30 -177.3(2) . . . . ?
N3 C21 C26 C30 1.3(3) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C24 C25 C26 C30 178.8(2) . . . . ?
C23 C22 C27 C28 60.3(4) . . . . ?
C21 C22 C27 C28 -119.0(3) . . . . ?
C23 C22 C27 C29 -63.6(4) . . . . ?
C21 C22 C27 C29 117.1(3) . . . . ?
C21 C26 C30 C32 -121.4(2) . . . . ?
C25 C26 C30 C32 59.9(3) . . . . ?
C21 C26 C30 C31 114.5(3) . . . . ?
C25 C26 C30 C31 -64.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        32.15
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.083
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C32H46Cl2FeN4(CH2Cl2)2_150K
_database_code_depnum_ccdc_archive 'CCDC 927786'
_audit_update_record             
;
2013-03-05 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#TrackingRef '18283_web_deposit_cif_file_0_HilanKaplan_1362522408.1-combinedcifs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C32 H46 Cl2 Fe N4), (C H2 Cl2)2'
_chemical_formula_sum            'C34 H50 Cl6 Fe N4'
_chemical_formula_weight         783.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 4(1)/a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   21.3621(4)
_cell_length_b                   21.3621(4)
_cell_length_c                   35.3633(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16137.7(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9630
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      67.61

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            marron
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    none
_exptl_crystal_F_000             6560
_exptl_absorpt_coefficient_mu    6.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1801
_exptl_absorpt_correction_T_max  0.4931
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\uS'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78662
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         68.25
_reflns_number_total             7133
_reflns_number_gt                6646
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0718P)²+21.7402P] 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       na
_refine_ls_number_reflns         7133
_refine_ls_number_parameters     425
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.281692(19) 0.504313(18) -0.046407(11) 0.02731(12) Uani 1 1 d . . .
Cl1 Cl 0.38829(3) 0.50289(3) -0.05909(2) 0.03969(17) Uani 1 1 d . . .
Cl2 Cl 0.23154(4) 0.51570(3) -0.102571(17) 0.04197(18) Uani 1 1 d . . .
N1 N 0.29474(11) 0.54971(10) 0.02645(6) 0.0304(5) Uani 1 1 d . . .
N2 N 0.29216(10) 0.44019(10) 0.02144(5) 0.0276(4) Uani 1 1 d . . .
N3 N 0.26573(11) 0.59367(10) -0.02877(6) 0.0294(5) Uani 1 1 d . . .
N4 N 0.26363(9) 0.41164(9) -0.03753(5) 0.0245(4) Uani 1 1 d . . .
C1 C 0.29103(12) 0.49722(12) 0.00491(7) 0.0291(5) Uani 1 1 d . . .
C2 C 0.30877(14) 0.54782(13) 0.06719(7) 0.0354(6) Uani 1 1 d . . .
H2A H 0.2695 0.5504 0.0819 0.042 Uiso 1 1 calc R . .
H2B H 0.3355 0.5838 0.0742 0.042 Uiso 1 1 calc R . .
C3 C 0.34212(13) 0.48745(13) 0.07593(7) 0.0346(6) Uani 1 1 d . . .
H3A H 0.3487 0.4840 0.1036 0.042 Uiso 1 1 calc R . .
H3B H 0.3837 0.4875 0.0636 0.042 Uiso 1 1 calc R . .
C4 C 0.30473(13) 0.43154(13) 0.06220(7) 0.0312(6) Uani 1 1 d . . .
H4A H 0.3287 0.3925 0.0663 0.037 Uiso 1 1 calc R . .
H4B H 0.2648 0.4285 0.0763 0.037 Uiso 1 1 calc R . .
C5 C 0.27505(11) 0.39341(11) -0.00314(7) 0.0254(5) Uani 1 1 d . . .
C6 C 0.26958(14) 0.32867(12) 0.01188(7) 0.0343(6) Uani 1 1 d . . .
H6A H 0.2574 0.3003 -0.0086 0.051 Uiso 1 1 calc R . .
H6B H 0.2378 0.3276 0.0318 0.051 Uiso 1 1 calc R . .
H6C H 0.3100 0.3155 0.0223 0.051 Uiso 1 1 calc R . .
C7 C 0.24775(12) 0.36430(11) -0.06541(7) 0.0263(5) Uani 1 1 d . . .
C8 C 0.29571(12) 0.32938(11) -0.08230(7) 0.0275(5) Uani 1 1 d . . .
C9 C 0.27821(14) 0.28310(12) -0.10845(8) 0.0346(6) Uani 1 1 d . . .
H9A H 0.3097 0.2588 -0.1205 0.042 Uiso 1 1 calc R . .
C10 C 0.21625(14) 0.27235(13) -0.11690(8) 0.0394(7) Uani 1 1 d . . .
H10A H 0.2052 0.2404 -0.1343 0.047 Uiso 1 1 calc R . .
C11 C 0.17031(14) 0.30781(14) -0.10017(8) 0.0392(6) Uani 1 1 d . . .
H11A H 0.1278 0.3002 -0.1065 0.047 Uiso 1 1 calc R . .
C12 C 0.18454(13) 0.35449(13) -0.07414(7) 0.0325(6) Uani 1 1 d . . .
C13 C 0.36444(12) 0.33859(12) -0.07365(7) 0.0290(5) Uani 1 1 d . . .
H13A H 0.3680 0.3723 -0.0541 0.035 Uiso 1 1 calc R . .
C14 C 0.39475(14) 0.27934(13) -0.05760(8) 0.0371(6) Uani 1 1 d . . .
H14A H 0.4392 0.2872 -0.0527 0.056 Uiso 1 1 calc R . .
H14B H 0.3905 0.2451 -0.0759 0.056 Uiso 1 1 calc R . .
H14C H 0.3739 0.2678 -0.0339 0.056 Uiso 1 1 calc R . .
C15 C 0.40052(14) 0.35991(15) -0.10862(8) 0.0413(7) Uani 1 1 d . . .
H15A H 0.4448 0.3651 -0.1022 0.062 Uiso 1 1 calc R . .
H15B H 0.3835 0.3999 -0.1175 0.062 Uiso 1 1 calc R . .
H15C H 0.3964 0.3284 -0.1286 0.062 Uiso 1 1 calc R . .
C16 C 0.13249(14) 0.39169(15) -0.05511(8) 0.0415(7) Uani 1 1 d . . .
H16A H 0.1521 0.4278 -0.0416 0.050 Uiso 1 1 calc R . .
C17 C 0.09907(18) 0.3515(2) -0.02594(10) 0.0648(10) Uani 1 1 d . . .
H17A H 0.1296 0.3354 -0.0077 0.097 Uiso 1 1 calc R . .
H17B H 0.0784 0.3164 -0.0387 0.097 Uiso 1 1 calc R . .
H17C H 0.0677 0.3768 -0.0127 0.097 Uiso 1 1 calc R . .
C18 C 0.08623(15) 0.41786(18) -0.08377(11) 0.0532(8) Uani 1 1 d . . .
H18A H 0.1088 0.4425 -0.1027 0.080 Uiso 1 1 calc R . .
H18B H 0.0558 0.4446 -0.0708 0.080 Uiso 1 1 calc R . .
H18C H 0.0643 0.3833 -0.0962 0.080 Uiso 1 1 calc R . .
C19 C 0.27851(13) 0.60255(12) 0.00671(7) 0.0313(6) Uani 1 1 d . . .
C20 C 0.27507(17) 0.66302(13) 0.02762(9) 0.0455(7) Uani 1 1 d . . .
H20A H 0.2627 0.6965 0.0102 0.068 Uiso 1 1 calc R . .
H20B H 0.3161 0.6727 0.0385 0.068 Uiso 1 1 calc R . .
H20C H 0.2441 0.6596 0.0479 0.068 Uiso 1 1 calc R . .
C21 C 0.24371(14) 0.64581(12) -0.05115(7) 0.0336(6) Uani 1 1 d . . .
C22 C 0.17949(16) 0.65942(15) -0.05105(9) 0.0438(7) Uani 1 1 d . . .
C23 C 0.15924(17) 0.70994(16) -0.07253(9) 0.0522(8) Uani 1 1 d . . .
H23A H 0.1160 0.7204 -0.0726 0.063 Uiso 1 1 calc R . .
C24 C 0.20006(17) 0.74511(15) -0.09374(9) 0.0489(8) Uani 1 1 d . . .
H24A H 0.1850 0.7795 -0.1082 0.059 Uiso 1 1 calc R . .
C25 C 0.26279(16) 0.73046(13) -0.09402(8) 0.0422(7) Uani 1 1 d . . .
H25A H 0.2906 0.7548 -0.1089 0.051 Uiso 1 1 calc R . .
C26 C 0.28646(14) 0.68045(12) -0.07287(7) 0.0350(6) Uani 1 1 d . . .
C27 C 0.13242(17) 0.62102(18) -0.02863(11) 0.0566(9) Uani 1 1 d . . .
H27A H 0.1558 0.5863 -0.0160 0.068 Uiso 1 1 calc R . .
C28 C 0.0838(2) 0.5916(2) -0.05428(15) 0.0791(13) Uani 1 1 d . . .
H28A H 0.1048 0.5683 -0.0745 0.119 Uiso 1 1 calc R . .
H28B H 0.0576 0.6245 -0.0654 0.119 Uiso 1 1 calc R . .
H28C H 0.0575 0.5630 -0.0395 0.119 Uiso 1 1 calc R . .
C29 C 0.1010(2) 0.6602(2) 0.00244(13) 0.0799(13) Uani 1 1 d . . .
H29A H 0.0708 0.6342 0.0161 0.120 Uiso 1 1 calc R . .
H29B H 0.0794 0.6959 -0.0090 0.120 Uiso 1 1 calc R . .
H29C H 0.1330 0.6755 0.0201 0.120 Uiso 1 1 calc R . .
C30 C 0.35513(15) 0.66535(13) -0.07512(8) 0.0405(7) Uani 1 1 d . . .
H30A H 0.3634 0.6293 -0.0578 0.049 Uiso 1 1 calc R . .
C31 C 0.37271(19) 0.64489(17) -0.11542(10) 0.0589(9) Uani 1 1 d . . .
H31A H 0.3470 0.6089 -0.1228 0.088 Uiso 1 1 calc R . .
H31B H 0.4170 0.6331 -0.1162 0.088 Uiso 1 1 calc R . .
H31C H 0.3653 0.6796 -0.1330 0.088 Uiso 1 1 calc R . .
C32 C 0.39580(17) 0.72003(16) -0.06223(11) 0.0561(9) Uani 1 1 d . . .
H32A H 0.3841 0.7320 -0.0364 0.084 Uiso 1 1 calc R . .
H32B H 0.3895 0.7557 -0.0792 0.084 Uiso 1 1 calc R . .
H32C H 0.4399 0.7075 -0.0627 0.084 Uiso 1 1 calc R . .
C1S C 0.4981(2) 0.41694(17) 0.00079(14) 0.0691(11) Uani 1 1 d . A 1
H1S1 H 0.4693 0.4447 -0.0134 0.083 Uiso 1 1 calc R A 1
H1S2 H 0.5238 0.4434 0.0177 0.083 Uiso 1 1 calc R A 1
Cl3S Cl 0.54513(16) 0.3792(2) -0.02989(10) 0.1022(11) Uani 0.792(11) 1 d PD A 1
Cl4S Cl 0.45246(7) 0.36218(17) 0.02904(4) 0.0578(6) Uani 0.792(11) 1 d PD A 1
Cl3X Cl 0.5521(4) 0.3683(3) -0.0326(2) 0.035(2) Uiso 0.208(11) 1 d PD A 2
Cl4X Cl 0.4600(4) 0.3867(6) 0.0259(2) 0.064(2) Uiso 0.208(11) 1 d PD A 2
C2S C 0.20984(18) 0.64200(17) -0.16759(10) 0.0556(8) Uani 1 1 d . B 1
H2S1 H 0.2238 0.6194 -0.1446 0.067 Uiso 1 1 calc R B 1
H2S2 H 0.2214 0.6866 -0.1647 0.067 Uiso 1 1 calc R B 1
Cl5S Cl 0.13022(11) 0.6356(3) -0.17199(4) 0.0920(13) Uani 0.892(13) 1 d PD B 1
Cl6S Cl 0.2482(2) 0.61035(10) -0.20788(4) 0.0786(7) Uani 0.892(13) 1 d PD B 1
Cl5X Cl 0.1176(8) 0.6649(8) -0.1715(4) 0.065(4) Uiso 0.108(13) 1 d PD B 2
Cl6X Cl 0.2240(10) 0.6062(6) -0.2039(6) 0.062(4) Uiso 0.108(13) 1 d PD B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.832(2) . ?
Fe1 N3 2.037(2) . ?
Fe1 N4 2.041(2) . ?
Fe1 Cl2 2.2697(7) . ?
Fe1 Cl1 2.3210(8) . ?
N1 C1 1.358(3) . ?
N1 C19 1.372(3) . ?
N1 C2 1.472(3) . ?
N2 C1 1.351(3) . ?
N2 C5 1.374(3) . ?
N2 C4 1.478(3) . ?
N3 C19 1.298(3) . ?
N3 C21 1.445(3) . ?
N4 C5 1.300(3) . ?
N4 C7 1.452(3) . ?
C2 C3 1.505(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.486(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.401(4) . ?
C7 C8 1.401(4) . ?
C8 C9 1.404(4) . ?
C8 C13 1.513(4) . ?
C9 C10 1.376(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9500 . ?
C12 C16 1.523(4) . ?
C13 C15 1.527(4) . ?
C13 C14 1.531(4) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.520(5) . ?
C16 C18 1.522(4) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.490(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.402(4) . ?
C21 C26 1.404(4) . ?
C22 C23 1.389(5) . ?
C22 C27 1.521(5) . ?
C23 C24 1.374(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.399(4) . ?
C25 H25A 0.9500 . ?
C26 C30 1.504(4) . ?
C27 C28 1.515(6) . ?
C27 C29 1.535(6) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.525(5) . ?
C30 C31 1.537(4) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1S Cl3S 1.685(6) . ?
C1S Cl4S 1.821(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl5S 1.714(4) . ?
C2S Cl6S 1.777(4) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 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
C1 Fe1 N3 78.02(10) . . ?
C1 Fe1 N4 77.76(9) . . ?
N3 Fe1 N4 146.12(8) . . ?
C1 Fe1 Cl2 157.99(9) . . ?
N3 Fe1 Cl2 95.08(6) . . ?
N4 Fe1 Cl2 98.58(6) . . ?
C1 Fe1 Cl1 94.79(9) . . ?
N3 Fe1 Cl1 103.63(7) . . ?
N4 Fe1 Cl1 101.68(6) . . ?
Cl2 Fe1 Cl1 107.18(3) . . ?
C1 N1 C19 112.3(2) . . ?
C1 N1 C2 122.6(2) . . ?
C19 N1 C2 124.9(2) . . ?
C1 N2 C5 112.2(2) . . ?
C1 N2 C4 122.5(2) . . ?
C5 N2 C4 125.1(2) . . ?
C19 N3 C21 119.0(2) . . ?
C19 N3 Fe1 113.44(17) . . ?
C21 N3 Fe1 127.53(16) . . ?
C5 N4 C7 118.0(2) . . ?
C5 N4 Fe1 113.51(16) . . ?
C7 N4 Fe1 127.96(15) . . ?
N2 C1 N1 120.0(2) . . ?
N2 C1 Fe1 120.33(18) . . ?
N1 C1 Fe1 119.59(18) . . ?
N1 C2 C3 108.7(2) . . ?
N1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 C4 111.1(2) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 108.0(2) . . ?
N2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N4 C5 N2 115.1(2) . . ?
N4 C5 C6 126.8(2) . . ?
N2 C5 C6 118.1(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 122.1(2) . . ?
C12 C7 N4 118.6(2) . . ?
C8 C7 N4 119.3(2) . . ?
C7 C8 C9 117.5(2) . . ?
C7 C8 C13 123.7(2) . . ?
C9 C8 C13 118.9(2) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C7 117.6(3) . . ?
C11 C12 C16 120.5(3) . . ?
C7 C12 C16 121.9(2) . . ?
C8 C13 C15 111.4(2) . . ?
C8 C13 C14 112.2(2) . . ?
C15 C13 C14 109.5(2) . . ?
C8 C13 H13A 107.9 . . ?
C15 C13 H13A 107.9 . . ?
C14 C13 H13A 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 110.8(3) . . ?
C17 C16 C12 110.3(3) . . ?
C18 C16 C12 111.8(2) . . ?
C17 C16 H16A 107.9 . . ?
C18 C16 H16A 107.9 . . ?
C12 C16 H16A 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 N1 115.1(2) . . ?
N3 C19 C20 126.6(2) . . ?
N1 C19 C20 118.2(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 121.9(3) . . ?
C22 C21 N3 118.5(3) . . ?
C26 C21 N3 119.6(3) . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 C27 119.9(3) . . ?
C21 C22 C27 122.4(3) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C25 C26 C21 117.4(3) . . ?
C25 C26 C30 119.2(3) . . ?
C21 C26 C30 123.4(2) . . ?
C28 C27 C22 111.4(3) . . ?
C28 C27 C29 110.8(3) . . ?
C22 C27 C29 111.6(3) . . ?
C28 C27 H27A 107.6 . . ?
C22 C27 H27A 107.6 . . ?
C29 C27 H27A 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 112.1(3) . . ?
C26 C30 C31 110.4(3) . . ?
C32 C30 C31 110.8(3) . . ?
C26 C30 H30A 107.8 . . ?
C32 C30 H30A 107.8 . . ?
C31 C30 H30A 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl3S C1S Cl4S 111.4(2) . . ?
Cl3S C1S H1S1 109.3 . . ?
Cl4S C1S H1S1 109.3 . . ?
Cl3S C1S H1S2 109.3 . . ?
Cl4S C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl5S C2S Cl6S 110.7(2) . . ?
Cl5S C2S H2S1 109.5 . . ?
Cl6S C2S H2S1 109.5 . . ?
Cl5S C2S H2S2 109.5 . . ?
Cl6S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 108.1 . . ?

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
C1 Fe1 N3 C19 9.3(2) . . . . ?
N4 Fe1 N3 C19 54.5(3) . . . . ?
Cl2 Fe1 N3 C19 168.12(18) . . . . ?
Cl1 Fe1 N3 C19 -82.81(19) . . . . ?
C1 Fe1 N3 C21 -172.0(2) . . . . ?
N4 Fe1 N3 C21 -126.8(2) . . . . ?
Cl2 Fe1 N3 C21 -13.1(2) . . . . ?
Cl1 Fe1 N3 C21 96.0(2) . . . . ?
C1 Fe1 N4 C5 -8.05(18) . . . . ?
N3 Fe1 N4 C5 -53.3(2) . . . . ?
Cl2 Fe1 N4 C5 -165.97(16) . . . . ?
Cl1 Fe1 N4 C5 84.38(17) . . . . ?
C1 Fe1 N4 C7 -179.8(2) . . . . ?
N3 Fe1 N4 C7 135.0(2) . . . . ?
Cl2 Fe1 N4 C7 22.3(2) . . . . ?
Cl1 Fe1 N4 C7 -87.4(2) . . . . ?
C5 N2 C1 N1 167.3(2) . . . . ?
C4 N2 C1 N1 -7.3(4) . . . . ?
C5 N2 C1 Fe1 -10.5(3) . . . . ?
C4 N2 C1 Fe1 174.86(19) . . . . ?
C19 N1 C1 N2 -165.8(2) . . . . ?
C2 N1 C1 N2 8.7(4) . . . . ?
C19 N1 C1 Fe1 12.0(3) . . . . ?
C2 N1 C1 Fe1 -173.5(2) . . . . ?
N3 Fe1 C1 N2 166.2(2) . . . . ?
N4 Fe1 C1 N2 10.1(2) . . . . ?
Cl2 Fe1 C1 N2 92.7(3) . . . . ?
Cl1 Fe1 C1 N2 -90.8(2) . . . . ?
N3 Fe1 C1 N1 -11.6(2) . . . . ?
N4 Fe1 C1 N1 -167.7(2) . . . . ?
Cl2 Fe1 C1 N1 -85.1(3) . . . . ?
Cl1 Fe1 C1 N1 91.4(2) . . . . ?
C1 N1 C2 C3 22.5(3) . . . . ?
C19 N1 C2 C3 -163.7(3) . . . . ?
N1 C2 C3 C4 -54.4(3) . . . . ?
C1 N2 C4 C3 -24.7(3) . . . . ?
C5 N2 C4 C3 161.4(2) . . . . ?
C2 C3 C4 N2 55.3(3) . . . . ?
C7 N4 C5 N2 177.5(2) . . . . ?
Fe1 N4 C5 N2 4.9(3) . . . . ?
C7 N4 C5 C6 -4.4(4) . . . . ?
Fe1 N4 C5 C6 -177.0(2) . . . . ?
C1 N2 C5 N4 2.7(3) . . . . ?
C4 N2 C5 N4 177.2(2) . . . . ?
C1 N2 C5 C6 -175.6(2) . . . . ?
C4 N2 C5 C6 -1.1(4) . . . . ?
C5 N4 C7 C12 98.7(3) . . . . ?
Fe1 N4 C7 C12 -89.9(3) . . . . ?
C5 N4 C7 C8 -80.4(3) . . . . ?
Fe1 N4 C7 C8 91.0(3) . . . . ?
C12 C7 C8 C9 -0.5(4) . . . . ?
N4 C7 C8 C9 178.6(2) . . . . ?
C12 C7 C8 C13 179.9(2) . . . . ?
N4 C7 C8 C13 -1.0(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C13 C8 C9 C10 179.2(3) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C10 C11 C12 C16 -178.1(3) . . . . ?
C8 C7 C12 C11 0.7(4) . . . . ?
N4 C7 C12 C11 -178.3(2) . . . . ?
C8 C7 C12 C16 178.7(2) . . . . ?
N4 C7 C12 C16 -0.3(4) . . . . ?
C7 C8 C13 C15 -117.1(3) . . . . ?
C9 C8 C13 C15 63.4(3) . . . . ?
C7 C8 C13 C14 119.7(3) . . . . ?
C9 C8 C13 C14 -59.8(3) . . . . ?
C11 C12 C16 C17 73.1(4) . . . . ?
C7 C12 C16 C17 -104.8(3) . . . . ?
C11 C12 C16 C18 -50.6(4) . . . . ?
C7 C12 C16 C18 131.4(3) . . . . ?
C21 N3 C19 N1 175.5(2) . . . . ?
Fe1 N3 C19 N1 -5.6(3) . . . . ?
C21 N3 C19 C20 -2.3(4) . . . . ?
Fe1 N3 C19 C20 176.6(2) . . . . ?
C1 N1 C19 N3 -3.1(3) . . . . ?
C2 N1 C19 N3 -177.5(2) . . . . ?
C1 N1 C19 C20 174.8(3) . . . . ?
C2 N1 C19 C20 0.4(4) . . . . ?
C19 N3 C21 C22 -85.7(3) . . . . ?
Fe1 N3 C21 C22 95.6(3) . . . . ?
C19 N3 C21 C26 95.7(3) . . . . ?
Fe1 N3 C21 C26 -83.0(3) . . . . ?
C26 C21 C22 C23 -1.8(4) . . . . ?
N3 C21 C22 C23 179.6(3) . . . . ?
C26 C21 C22 C27 178.0(3) . . . . ?
N3 C21 C22 C27 -0.6(4) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C27 C22 C23 C24 -178.8(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
C24 C25 C26 C30 178.2(3) . . . . ?
C22 C21 C26 C25 1.4(4) . . . . ?
N3 C21 C26 C25 -180.0(2) . . . . ?
C22 C21 C26 C30 -177.0(3) . . . . ?
N3 C21 C26 C30 1.6(4) . . . . ?
C23 C22 C27 C28 60.3(4) . . . . ?
C21 C22 C27 C28 -119.5(4) . . . . ?
C23 C22 C27 C29 -64.2(4) . . . . ?
C21 C22 C27 C29 116.0(4) . . . . ?
C25 C26 C30 C32 60.2(4) . . . . ?
C21 C26 C30 C32 -121.5(3) . . . . ?
C25 C26 C30 C31 -63.9(3) . . . . ?
C21 C26 C30 C31 114.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C32H46Cl2FeN4(CH2Cl2)2_200K
_database_code_depnum_ccdc_archive 'CCDC 927787'
_audit_update_record             
;
2013-03-05 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#TrackingRef '18283_web_deposit_cif_file_0_HilanKaplan_1362522408.1-combinedcifs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C32 H46 Cl2 Fe N4), (C H2 Cl2)2'
_chemical_formula_sum            'C34 H50 Cl6 Fe N4'
_chemical_formula_weight         783.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 4(1)/a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   21.4369(4)
_cell_length_b                   21.4369(4)
_cell_length_c                   35.4666(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16298.3(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      67.24

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            marron
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    none
_exptl_crystal_F_000             6560
_exptl_absorpt_coefficient_mu    6.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1822
_exptl_absorpt_correction_T_max  0.4960
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\uS'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79314
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         68.40
_reflns_number_total             7212
_reflns_number_gt                6540
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0714P)²+17.6988P] 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       na
_refine_ls_number_reflns         7212
_refine_ls_number_parameters     425
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_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 0.281652(19) 0.504671(18) -0.047230(11) 0.03363(12) Uani 1 1 d . . .
Cl1 Cl 0.38824(3) 0.50309(3) -0.05879(2) 0.04969(18) Uani 1 1 d . . .
Cl2 Cl 0.23156(4) 0.51625(3) -0.103016(18) 0.0543(2) Uani 1 1 d . . .
N1 N 0.29382(11) 0.54959(10) 0.02606(6) 0.0368(5) Uani 1 1 d . . .
N2 N 0.29135(10) 0.44067(9) 0.02090(5) 0.0331(5) Uani 1 1 d . . .
N3 N 0.26613(11) 0.59469(10) -0.02901(6) 0.0367(5) Uani 1 1 d . . .
N4 N 0.26382(9) 0.41127(9) -0.03798(5) 0.0303(4) Uani 1 1 d . . .
C1 C 0.28963(12) 0.49757(11) 0.00453(7) 0.0346(5) Uani 1 1 d . . .
C2 C 0.30801(15) 0.54762(13) 0.06660(7) 0.0430(6) Uani 1 1 d . . .
H2A H 0.2689 0.5500 0.0814 0.052 Uiso 1 1 calc R . .
H2B H 0.3346 0.5836 0.0736 0.052 Uiso 1 1 calc R . .
C3 C 0.34143(13) 0.48761(14) 0.07515(7) 0.0420(6) Uani 1 1 d . . .
H3A H 0.3481 0.4841 0.1027 0.050 Uiso 1 1 calc R . .
H3B H 0.3828 0.4878 0.0627 0.050 Uiso 1 1 calc R . .
C4 C 0.30425(13) 0.43193(13) 0.06150(7) 0.0387(6) Uani 1 1 d . . .
H4A H 0.3283 0.3931 0.0655 0.046 Uiso 1 1 calc R . .
H4B H 0.2646 0.4287 0.0757 0.046 Uiso 1 1 calc R . .
C5 C 0.27489(11) 0.39377(11) -0.00356(6) 0.0306(5) Uani 1 1 d . . .
C6 C 0.26965(15) 0.32936(12) 0.01154(8) 0.0431(6) Uani 1 1 d . . .
H6A H 0.2575 0.3009 -0.0088 0.065 Uiso 1 1 calc R . .
H6B H 0.2380 0.3283 0.0315 0.065 Uiso 1 1 calc R . .
H6C H 0.3100 0.3163 0.0219 0.065 Uiso 1 1 calc R . .
C7 C 0.24799(12) 0.36400(11) -0.06560(7) 0.0325(5) Uani 1 1 d . . .
C8 C 0.29559(12) 0.32928(11) -0.08261(7) 0.0344(5) Uani 1 1 d . . .
C9 C 0.27806(14) 0.28332(13) -0.10861(8) 0.0435(6) Uani 1 1 d . . .
H9A H 0.3094 0.2592 -0.1207 0.052 Uiso 1 1 calc R . .
C10 C 0.21643(15) 0.27251(14) -0.11699(8) 0.0501(7) Uani 1 1 d . . .
H10A H 0.2055 0.2407 -0.1344 0.060 Uiso 1 1 calc R . .
C11 C 0.17068(15) 0.30773(15) -0.10020(8) 0.0497(7) Uani 1 1 d . . .
H11A H 0.1283 0.3002 -0.1065 0.060 Uiso 1 1 calc R . .
C12 C 0.18498(13) 0.35419(13) -0.07420(7) 0.0401(6) Uani 1 1 d . . .
C13 C 0.36412(12) 0.33855(12) -0.07404(7) 0.0360(6) Uani 1 1 d . . .
H13A H 0.3676 0.3720 -0.0545 0.043 Uiso 1 1 calc R . .
C14 C 0.39456(14) 0.27967(14) -0.05819(9) 0.0469(7) Uani 1 1 d . . .
H14A H 0.4389 0.2877 -0.0534 0.070 Uiso 1 1 calc R . .
H14B H 0.3904 0.2456 -0.0765 0.070 Uiso 1 1 calc R . .
H14C H 0.3739 0.2680 -0.0346 0.070 Uiso 1 1 calc R . .
C15 C 0.39976(15) 0.36035(16) -0.10886(8) 0.0526(7) Uani 1 1 d . . .
H15A H 0.4439 0.3656 -0.1025 0.079 Uiso 1 1 calc R . .
H15B H 0.3827 0.4003 -0.1175 0.079 Uiso 1 1 calc R . .
H15C H 0.3956 0.3292 -0.1289 0.079 Uiso 1 1 calc R . .
C16 C 0.13303(14) 0.39090(17) -0.05528(9) 0.0526(8) Uani 1 1 d . . .
H16A H 0.1525 0.4266 -0.0415 0.063 Uiso 1 1 calc R . .
C17 C 0.09926(19) 0.3507(2) -0.02656(11) 0.0813(12) Uani 1 1 d . . .
H17A H 0.1294 0.3344 -0.0082 0.122 Uiso 1 1 calc R . .
H17B H 0.0788 0.3158 -0.0395 0.122 Uiso 1 1 calc R . .
H17C H 0.0679 0.3758 -0.0134 0.122 Uiso 1 1 calc R . .
C18 C 0.08744(16) 0.4176(2) -0.08396(12) 0.0681(10) Uani 1 1 d . . .
H18A H 0.1104 0.4421 -0.1027 0.102 Uiso 1 1 calc R . .
H18B H 0.0573 0.4445 -0.0711 0.102 Uiso 1 1 calc R . .
H18C H 0.0653 0.3835 -0.0966 0.102 Uiso 1 1 calc R . .
C19 C 0.27838(13) 0.60279(11) 0.00637(7) 0.0372(6) Uani 1 1 d . . .
C20 C 0.27491(18) 0.66282(14) 0.02753(9) 0.0571(8) Uani 1 1 d . . .
H20A H 0.2626 0.6964 0.0103 0.086 Uiso 1 1 calc R . .
H20B H 0.3158 0.6723 0.0384 0.086 Uiso 1 1 calc R . .
H20C H 0.2440 0.6592 0.0478 0.086 Uiso 1 1 calc R . .
C21 C 0.24433(15) 0.64690(13) -0.05109(7) 0.0421(6) Uani 1 1 d . . .
C22 C 0.18053(16) 0.66074(15) -0.05084(9) 0.0532(8) Uani 1 1 d . . .
C23 C 0.16058(18) 0.71138(17) -0.07215(10) 0.0649(9) Uani 1 1 d . . .
H23A H 0.1176 0.7223 -0.0720 0.078 Uiso 1 1 calc R . .
C24 C 0.20139(19) 0.74609(16) -0.09339(9) 0.0601(9) Uani 1 1 d . . .
H24A H 0.1866 0.7804 -0.1078 0.072 Uiso 1 1 calc R . .
C25 C 0.26328(17) 0.73118(14) -0.09377(8) 0.0524(8) Uani 1 1 d . . .
H25A H 0.2910 0.7553 -0.1087 0.063 Uiso 1 1 calc R . .
C26 C 0.28691(15) 0.68122(13) -0.07272(7) 0.0437(6) Uani 1 1 d . . .
C27 C 0.13330(18) 0.62274(19) -0.02861(12) 0.0711(10) Uani 1 1 d . . .
H27A H 0.1565 0.5883 -0.0158 0.085 Uiso 1 1 calc R . .
C28 C 0.0854(2) 0.5931(3) -0.05431(16) 0.0983(15) Uani 1 1 d . . .
H28A H 0.1067 0.5700 -0.0744 0.147 Uiso 1 1 calc R . .
H28B H 0.0593 0.6257 -0.0655 0.147 Uiso 1 1 calc R . .
H28C H 0.0592 0.5645 -0.0397 0.147 Uiso 1 1 calc R . .
C29 C 0.1015(2) 0.6618(3) 0.00203(14) 0.1012(16) Uani 1 1 d . . .
H29A H 0.0714 0.6359 0.0157 0.152 Uiso 1 1 calc R . .
H29B H 0.0799 0.6971 -0.0096 0.152 Uiso 1 1 calc R . .
H29C H 0.1331 0.6774 0.0197 0.152 Uiso 1 1 calc R . .
C30 C 0.35517(15) 0.66599(14) -0.07495(9) 0.0502(7) Uani 1 1 d . . .
H30A H 0.3632 0.6299 -0.0577 0.060 Uiso 1 1 calc R . .
C31 C 0.3728(2) 0.64568(19) -0.11502(11) 0.0743(11) Uani 1 1 d . . .
H31A H 0.3472 0.6098 -0.1224 0.112 Uiso 1 1 calc R . .
H31B H 0.4170 0.6340 -0.1157 0.112 Uiso 1 1 calc R . .
H31C H 0.3655 0.6803 -0.1325 0.112 Uiso 1 1 calc R . .
C32 C 0.39590(19) 0.72024(18) -0.06188(13) 0.0707(10) Uani 1 1 d . . .
H32A H 0.3842 0.7321 -0.0362 0.106 Uiso 1 1 calc R . .
H32B H 0.3899 0.7559 -0.0788 0.106 Uiso 1 1 calc R . .
H32C H 0.4398 0.7076 -0.0623 0.106 Uiso 1 1 calc R . .
C1S C 0.4990(2) 0.41709(18) 0.00003(15) 0.0846(13) Uani 1 1 d . A 1
H1S1 H 0.4706 0.4448 -0.0143 0.101 Uiso 1 1 calc R A 1
H1S2 H 0.5247 0.4434 0.0169 0.101 Uiso 1 1 calc R A 1
Cl3S Cl 0.54522(18) 0.3792(3) -0.02995(10) 0.1272(14) Uani 0.769(10) 1 d PD A 1
Cl4S Cl 0.45285(8) 0.36256(18) 0.02849(5) 0.0749(7) Uani 0.769(10) 1 d PD A 1
Cl3X Cl 0.5515(4) 0.3674(3) -0.0330(2) 0.0487(19) Uiso 0.231(10) 1 d PD A 2
Cl4X Cl 0.4610(4) 0.3890(6) 0.0255(2) 0.080(2) Uiso 0.231(10) 1 d PD A 2
C2S C 0.2097(2) 0.64261(19) -0.16787(11) 0.0734(10) Uani 1 1 d . B 1
H2S1 H 0.2237 0.6200 -0.1450 0.088 Uiso 1 1 calc R B 1
H2S2 H 0.2200 0.6873 -0.1646 0.088 Uiso 1 1 calc R B 1
Cl5S Cl 0.13156(13) 0.6346(4) -0.17258(6) 0.1117(17) Uani 0.817(15) 1 d PD B 1
Cl6S Cl 0.2500(3) 0.61310(17) -0.20779(6) 0.1050(9) Uani 0.817(15) 1 d PD B 1
Cl5X Cl 0.1200(6) 0.6658(7) -0.1725(3) 0.090(3) Uiso 0.183(15) 1 d PD B 2
Cl6X Cl 0.2275(7) 0.6067(5) -0.2047(4) 0.079(3) Uiso 0.183(15) 1 d PD B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.850(2) . ?
Fe1 N3 2.062(2) . ?
Fe1 N4 2.065(2) . ?
Fe1 Cl2 2.2648(8) . ?
Fe1 Cl1 2.3216(8) . ?
N1 C1 1.354(3) . ?
N1 C19 1.378(3) . ?
N1 C2 1.470(3) . ?
N2 C1 1.351(3) . ?
N2 C5 1.374(3) . ?
N2 C4 1.478(3) . ?
N3 C19 1.293(3) . ?
N3 C21 1.444(3) . ?
N4 C5 1.299(3) . ?
N4 C7 1.450(3) . ?
C2 C3 1.503(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.485(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.400(4) . ?
C7 C12 1.401(4) . ?
C8 C9 1.401(4) . ?
C8 C13 1.513(4) . ?
C9 C10 1.374(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.374(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9500 . ?
C12 C16 1.520(4) . ?
C13 C15 1.526(4) . ?
C13 C14 1.528(4) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.518(5) . ?
C16 C18 1.523(5) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.492(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.400(5) . ?
C21 C26 1.401(4) . ?
C22 C23 1.390(5) . ?
C22 C27 1.520(5) . ?
C23 C24 1.374(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.365(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.400(4) . ?
C25 H25A 0.9500 . ?
C26 C30 1.501(5) . ?
C27 C28 1.512(6) . ?
C27 C29 1.532(6) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.526(5) . ?
C30 C31 1.533(5) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C1S Cl3S 1.665(7) . ?
C1S Cl4S 1.834(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl5S 1.693(5) . ?
C2S Cl6S 1.775(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 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
C1 Fe1 N3 77.34(10) . . ?
C1 Fe1 N4 77.27(9) . . ?
N3 Fe1 N4 145.88(8) . . ?
C1 Fe1 Cl2 156.89(9) . . ?
N3 Fe1 Cl2 95.44(6) . . ?
N4 Fe1 Cl2 99.05(6) . . ?
C1 Fe1 Cl1 94.76(9) . . ?
N3 Fe1 Cl1 103.17(7) . . ?
N4 Fe1 Cl1 101.31(6) . . ?
Cl2 Fe1 Cl1 108.30(3) . . ?
C1 N1 C19 112.3(2) . . ?
C1 N1 C2 122.8(2) . . ?
C19 N1 C2 124.7(2) . . ?
C1 N2 C5 112.5(2) . . ?
C1 N2 C4 122.5(2) . . ?
C5 N2 C4 124.8(2) . . ?
C19 N3 C21 119.2(2) . . ?
C19 N3 Fe1 113.38(17) . . ?
C21 N3 Fe1 127.42(16) . . ?
C5 N4 C7 118.4(2) . . ?
C5 N4 Fe1 113.30(16) . . ?
C7 N4 Fe1 127.86(15) . . ?
N2 C1 N1 120.0(2) . . ?
N2 C1 Fe1 120.20(18) . . ?
N1 C1 Fe1 119.85(18) . . ?
N1 C2 C3 108.7(2) . . ?
N1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 C4 111.1(2) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 108.1(2) . . ?
N2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N4 C5 N2 115.4(2) . . ?
N4 C5 C6 126.4(2) . . ?
N2 C5 C6 118.2(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 122.0(2) . . ?
C8 C7 N4 119.5(2) . . ?
C12 C7 N4 118.6(2) . . ?
C7 C8 C9 117.5(2) . . ?
C7 C8 C13 123.5(2) . . ?
C9 C8 C13 119.0(2) . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C7 117.7(3) . . ?
C11 C12 C16 120.1(3) . . ?
C7 C12 C16 122.2(2) . . ?
C8 C13 C15 111.3(2) . . ?
C8 C13 C14 112.3(2) . . ?
C15 C13 C14 109.7(2) . . ?
C8 C13 H13A 107.8 . . ?
C15 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C12 110.6(3) . . ?
C17 C16 C18 110.9(3) . . ?
C12 C16 C18 111.7(3) . . ?
C17 C16 H16A 107.8 . . ?
C12 C16 H16A 107.8 . . ?
C18 C16 H16A 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 N1 115.4(2) . . ?
N3 C19 C20 126.4(2) . . ?
N1 C19 C20 118.1(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 121.9(3) . . ?
C22 C21 N3 118.5(3) . . ?
C26 C21 N3 119.5(3) . . ?
C23 C22 C21 117.6(3) . . ?
C23 C22 C27 119.7(3) . . ?
C21 C22 C27 122.7(3) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 121.7(3) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C25 C26 C21 117.2(3) . . ?
C25 C26 C30 119.4(3) . . ?
C21 C26 C30 123.3(3) . . ?
C28 C27 C22 111.4(4) . . ?
C28 C27 C29 110.8(4) . . ?
C22 C27 C29 111.8(4) . . ?
C28 C27 H27A 107.6 . . ?
C22 C27 H27A 107.6 . . ?
C29 C27 H27A 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 112.1(3) . . ?
C26 C30 C31 110.5(3) . . ?
C32 C30 C31 110.9(3) . . ?
C26 C30 H30A 107.7 . . ?
C32 C30 H30A 107.7 . . ?
C31 C30 H30A 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl3S C1S Cl4S 111.2(3) . . ?
Cl3S C1S H1S1 109.4 . . ?
Cl4S C1S H1S1 109.4 . . ?
Cl3S C1S H1S2 109.4 . . ?
Cl4S C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl5S C2S Cl6S 111.5(3) . . ?
Cl5S C2S H2S1 109.3 . . ?
Cl6S C2S H2S1 109.3 . . ?
Cl5S C2S H2S2 109.3 . . ?
Cl6S C2S H2S2 109.3 . . ?
H2S1 C2S H2S2 108.0 . . ?

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
C1 Fe1 N3 C19 9.5(2) . . . . ?
N4 Fe1 N3 C19 52.3(3) . . . . ?
Cl2 Fe1 N3 C19 167.26(19) . . . . ?
Cl1 Fe1 N3 C19 -82.48(19) . . . . ?
C1 Fe1 N3 C21 -170.9(3) . . . . ?
N4 Fe1 N3 C21 -128.1(2) . . . . ?
Cl2 Fe1 N3 C21 -13.1(2) . . . . ?
Cl1 Fe1 N3 C21 97.1(2) . . . . ?
C1 Fe1 N4 C5 -8.48(18) . . . . ?
N3 Fe1 N4 C5 -51.3(2) . . . . ?
Cl2 Fe1 N4 C5 -165.23(16) . . . . ?
Cl1 Fe1 N4 C5 83.91(17) . . . . ?
C1 Fe1 N4 C7 179.1(2) . . . . ?
N3 Fe1 N4 C7 136.3(2) . . . . ?
Cl2 Fe1 N4 C7 22.3(2) . . . . ?
Cl1 Fe1 N4 C7 -88.6(2) . . . . ?
C5 N2 C1 N1 168.5(2) . . . . ?
C4 N2 C1 N1 -6.5(4) . . . . ?
C5 N2 C1 Fe1 -11.6(3) . . . . ?
C4 N2 C1 Fe1 173.41(19) . . . . ?
C19 N1 C1 N2 -167.3(2) . . . . ?
C2 N1 C1 N2 7.8(4) . . . . ?
C19 N1 C1 Fe1 12.8(3) . . . . ?
C2 N1 C1 Fe1 -172.2(2) . . . . ?
N3 Fe1 C1 N2 167.9(2) . . . . ?
N4 Fe1 C1 N2 10.9(2) . . . . ?
Cl2 Fe1 C1 N2 94.1(3) . . . . ?
Cl1 Fe1 C1 N2 -89.6(2) . . . . ?
N3 Fe1 C1 N1 -12.1(2) . . . . ?
N4 Fe1 C1 N1 -169.1(2) . . . . ?
Cl2 Fe1 C1 N1 -85.9(3) . . . . ?
Cl1 Fe1 C1 N1 90.3(2) . . . . ?
C1 N1 C2 C3 23.1(4) . . . . ?
C19 N1 C2 C3 -162.5(3) . . . . ?
N1 C2 C3 C4 -54.5(3) . . . . ?
C1 N2 C4 C3 -25.0(3) . . . . ?
C5 N2 C4 C3 160.6(2) . . . . ?
C2 C3 C4 N2 55.3(3) . . . . ?
C7 N4 C5 N2 178.2(2) . . . . ?
Fe1 N4 C5 N2 5.0(3) . . . . ?
C7 N4 C5 C6 -3.6(4) . . . . ?
Fe1 N4 C5 C6 -176.9(2) . . . . ?
C1 N2 C5 N4 3.3(3) . . . . ?
C4 N2 C5 N4 178.2(2) . . . . ?
C1 N2 C5 C6 -175.0(2) . . . . ?
C4 N2 C5 C6 -0.1(4) . . . . ?
C5 N4 C7 C8 -81.3(3) . . . . ?
Fe1 N4 C7 C8 90.8(3) . . . . ?
C5 N4 C7 C12 98.2(3) . . . . ?
Fe1 N4 C7 C12 -89.7(3) . . . . ?
C12 C7 C8 C9 -0.6(4) . . . . ?
N4 C7 C8 C9 178.8(2) . . . . ?
C12 C7 C8 C13 -180.0(2) . . . . ?
N4 C7 C8 C13 -0.5(4) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C13 C8 C9 C10 179.1(3) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C10 C11 C12 C16 -178.1(3) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
N4 C7 C12 C11 -178.7(2) . . . . ?
C8 C7 C12 C16 178.8(3) . . . . ?
N4 C7 C12 C16 -0.6(4) . . . . ?
C7 C8 C13 C15 -116.8(3) . . . . ?
C9 C8 C13 C15 63.8(3) . . . . ?
C7 C8 C13 C14 119.7(3) . . . . ?
C9 C8 C13 C14 -59.7(3) . . . . ?
C11 C12 C16 C17 72.5(4) . . . . ?
C7 C12 C16 C17 -105.5(3) . . . . ?
C11 C12 C16 C18 -51.5(4) . . . . ?
C7 C12 C16 C18 130.5(3) . . . . ?
C21 N3 C19 N1 174.7(2) . . . . ?
Fe1 N3 C19 N1 -5.6(3) . . . . ?
C21 N3 C19 C20 -2.7(4) . . . . ?
Fe1 N3 C19 C20 176.9(3) . . . . ?
C1 N1 C19 N3 -3.6(3) . . . . ?
C2 N1 C19 N3 -178.5(3) . . . . ?
C1 N1 C19 C20 174.1(3) . . . . ?
C2 N1 C19 C20 -0.8(4) . . . . ?
C19 N3 C21 C22 -84.8(3) . . . . ?
Fe1 N3 C21 C22 95.6(3) . . . . ?
C19 N3 C21 C26 96.6(3) . . . . ?
Fe1 N3 C21 C26 -82.9(3) . . . . ?
C26 C21 C22 C23 -1.8(4) . . . . ?
N3 C21 C22 C23 179.7(3) . . . . ?
C26 C21 C22 C27 177.9(3) . . . . ?
N3 C21 C22 C27 -0.6(5) . . . . ?
C21 C22 C23 C24 1.3(5) . . . . ?
C27 C22 C23 C24 -178.4(3) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?
C24 C25 C26 C30 178.5(3) . . . . ?
C22 C21 C26 C25 1.2(4) . . . . ?
N3 C21 C26 C25 179.7(2) . . . . ?
C22 C21 C26 C30 -177.3(3) . . . . ?
N3 C21 C26 C30 1.2(4) . . . . ?
C23 C22 C27 C28 61.2(5) . . . . ?
C21 C22 C27 C28 -118.5(4) . . . . ?
C23 C22 C27 C29 -63.3(5) . . . . ?
C21 C22 C27 C29 117.0(4) . . . . ?
C25 C26 C30 C32 60.4(4) . . . . ?
C21 C26 C30 C32 -121.1(3) . . . . ?
C25 C26 C30 C31 -63.8(4) . . . . ?
C21 C26 C30 C31 114.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        68.40
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.053
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C32H46Cl2FeN4(CH2Cl2)2_250K
_database_code_depnum_ccdc_archive 'CCDC 927788'
_audit_update_record             
;
2013-03-05 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#TrackingRef '18283_web_deposit_cif_file_0_HilanKaplan_1362522408.1-combinedcifs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C32 H46 Cl2 Fe N4), (C H2 Cl2)2'
_chemical_formula_sum            'C34 H50 Cl6 Fe N4'
_chemical_formula_weight         783.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 4(1)/a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   21.5767(7)
_cell_length_b                   21.5767(7)
_cell_length_c                   35.5041(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     16529.1(10)
_cell_formula_units_Z            16
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      65.51

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            marron
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    none
_exptl_crystal_F_000             6560
_exptl_absorpt_coefficient_mu    6.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1851
_exptl_absorpt_correction_T_max  0.5002
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\uS'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79058
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         66.36
_reflns_number_total             7169
_reflns_number_gt                6071
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0946P)²+18.8979P] 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       na
_refine_ls_number_reflns         7169
_refine_ls_number_parameters     425
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.28266(2) 0.50485(2) -0.048579(14) 0.04216(16) Uani 1 1 d . . .
Cl1 Cl 0.38884(4) 0.50287(4) -0.05906(3) 0.0632(3) Uani 1 1 d . . .
Cl2 Cl 0.23169(6) 0.51673(4) -0.10363(2) 0.0707(3) Uani 1 1 d . . .
N1 N 0.29399(14) 0.54926(12) 0.02552(7) 0.0451(6) Uani 1 1 d . . .
N2 N 0.29132(13) 0.44144(12) 0.02057(7) 0.0401(6) Uani 1 1 d . . .
N3 N 0.26818(14) 0.59587(12) -0.02935(7) 0.0472(7) Uani 1 1 d . . .
N4 N 0.26519(12) 0.41044(11) -0.03828(7) 0.0377(6) Uani 1 1 d . . .
C1 C 0.28903(16) 0.49796(14) 0.00412(9) 0.0418(7) Uani 1 1 d . . .
C2 C 0.30822(19) 0.54753(17) 0.06601(9) 0.0535(9) Uani 1 1 d . . .
H2A H 0.2698 0.5500 0.0807 0.064 Uiso 1 1 calc R . .
H2B H 0.3344 0.5829 0.0728 0.064 Uiso 1 1 calc R . .
C3 C 0.34151(17) 0.48779(18) 0.07464(9) 0.0521(9) Uani 1 1 d . . .
H3A H 0.3479 0.4844 0.1019 0.063 Uiso 1 1 calc R . .
H3B H 0.3822 0.4880 0.0624 0.063 Uiso 1 1 calc R . .
C4 C 0.30469(18) 0.43259(17) 0.06093(9) 0.0484(8) Uani 1 1 d . . .
H4A H 0.3285 0.3944 0.0646 0.058 Uiso 1 1 calc R . .
H4B H 0.2659 0.4292 0.0751 0.058 Uiso 1 1 calc R . .
C5 C 0.27551(15) 0.39422(13) -0.00392(8) 0.0378(7) Uani 1 1 d . . .
C6 C 0.2704(2) 0.33023(15) 0.01170(10) 0.0540(9) Uani 1 1 d . . .
H6A H 0.2584 0.3018 -0.0082 0.081 Uiso 1 1 calc R . .
H6B H 0.2394 0.3296 0.0315 0.081 Uiso 1 1 calc R . .
H6C H 0.3101 0.3177 0.0220 0.081 Uiso 1 1 calc R . .
C7 C 0.24901(16) 0.36312(14) -0.06562(9) 0.0408(7) Uani 1 1 d . . .
C8 C 0.29618(17) 0.32867(15) -0.08264(9) 0.0442(7) Uani 1 1 d . . .
C9 C 0.27828(19) 0.28284(17) -0.10855(10) 0.0543(9) Uani 1 1 d . . .
H9A H 0.3090 0.2591 -0.1205 0.065 Uiso 1 1 calc R . .
C10 C 0.2179(2) 0.27196(19) -0.11676(11) 0.0619(10) Uani 1 1 d . . .
H10A H 0.2071 0.2405 -0.1338 0.074 Uiso 1 1 calc R . .
C11 C 0.17227(19) 0.30729(19) -0.09992(11) 0.0609(10) Uani 1 1 d . . .
H11A H 0.1306 0.3001 -0.1063 0.073 Uiso 1 1 calc R . .
C12 C 0.18638(17) 0.35309(18) -0.07388(10) 0.0507(8) Uani 1 1 d . . .
C13 C 0.36436(16) 0.33807(15) -0.07438(9) 0.0441(7) Uani 1 1 d . . .
H13A H 0.3678 0.3710 -0.0551 0.053 Uiso 1 1 calc R . .
C14 C 0.39471(19) 0.27977(18) -0.05850(12) 0.0590(9) Uani 1 1 d . . .
H14A H 0.4383 0.2877 -0.0538 0.088 Uiso 1 1 calc R . .
H14B H 0.3906 0.2462 -0.0765 0.088 Uiso 1 1 calc R . .
H14C H 0.3745 0.2683 -0.0351 0.088 Uiso 1 1 calc R . .
C15 C 0.3992(2) 0.3600(2) -0.10930(11) 0.0670(11) Uani 1 1 d . . .
H15A H 0.4427 0.3652 -0.1033 0.100 Uiso 1 1 calc R . .
H15B H 0.3821 0.3992 -0.1177 0.100 Uiso 1 1 calc R . .
H15C H 0.3949 0.3294 -0.1292 0.100 Uiso 1 1 calc R . .
C16 C 0.13503(19) 0.3896(2) -0.05532(12) 0.0655(11) Uani 1 1 d . . .
H16A H 0.1543 0.4243 -0.0414 0.079 Uiso 1 1 calc R . .
C17 C 0.1004(3) 0.3499(3) -0.02715(15) 0.0996(18) Uani 1 1 d . . .
H17A H 0.1293 0.3334 -0.0088 0.149 Uiso 1 1 calc R . .
H17B H 0.0801 0.3160 -0.0402 0.149 Uiso 1 1 calc R . .
H17C H 0.0695 0.3750 -0.0144 0.149 Uiso 1 1 calc R . .
C18 C 0.0903(2) 0.4173(3) -0.08417(16) 0.0866(15) Uani 1 1 d . . .
H18A H 0.1135 0.4413 -0.1025 0.130 Uiso 1 1 calc R . .
H18B H 0.0608 0.4440 -0.0714 0.130 Uiso 1 1 calc R . .
H18C H 0.0683 0.3842 -0.0969 0.130 Uiso 1 1 calc R . .
C19 C 0.27939(17) 0.60291(15) 0.00600(9) 0.0468(8) Uani 1 1 d . . .
C20 C 0.2760(3) 0.66225(18) 0.02772(13) 0.0724(12) Uani 1 1 d . . .
H20A H 0.2639 0.6957 0.0110 0.109 Uiso 1 1 calc R . .
H20B H 0.3163 0.6713 0.0385 0.109 Uiso 1 1 calc R . .
H20C H 0.2456 0.6582 0.0477 0.109 Uiso 1 1 calc R . .
C21 C 0.24646(19) 0.64815(16) -0.05109(10) 0.0528(9) Uani 1 1 d . . .
C22 C 0.1831(2) 0.6623(2) -0.05045(12) 0.0649(11) Uani 1 1 d . . .
C23 C 0.1637(3) 0.7129(2) -0.07166(14) 0.0802(13) Uani 1 1 d . . .
H23A H 0.1217 0.7242 -0.0713 0.096 Uiso 1 1 calc R . .
C24 C 0.2043(3) 0.7469(2) -0.09318(13) 0.0744(13) Uani 1 1 d . . .
H24A H 0.1898 0.7806 -0.1074 0.089 Uiso 1 1 calc R . .
C25 C 0.2653(2) 0.73152(18) -0.09379(11) 0.0640(11) Uani 1 1 d . . .
H25A H 0.2927 0.7550 -0.1086 0.077 Uiso 1 1 calc R . .
C26 C 0.2884(2) 0.68187(16) -0.07298(10) 0.0549(9) Uani 1 1 d . . .
C27 C 0.1363(2) 0.6243(3) -0.02810(17) 0.0898(15) Uani 1 1 d . . .
H27A H 0.1591 0.5906 -0.0152 0.108 Uiso 1 1 calc R . .
C28 C 0.0886(3) 0.5946(4) -0.0539(2) 0.123(2) Uani 1 1 d . . .
H28A H 0.1096 0.5718 -0.0737 0.184 Uiso 1 1 calc R . .
H28B H 0.0629 0.6267 -0.0650 0.184 Uiso 1 1 calc R . .
H28C H 0.0628 0.5665 -0.0394 0.184 Uiso 1 1 calc R . .
C29 C 0.1037(3) 0.6633(4) 0.00204(19) 0.124(2) Uani 1 1 d . . .
H29A H 0.0740 0.6377 0.0154 0.186 Uiso 1 1 calc R . .
H29B H 0.0823 0.6976 -0.0099 0.186 Uiso 1 1 calc R . .
H29C H 0.1342 0.6792 0.0196 0.186 Uiso 1 1 calc R . .
C30 C 0.3565(2) 0.66657(18) -0.07536(12) 0.0620(10) Uani 1 1 d . . .
H30A H 0.3642 0.6309 -0.0584 0.074 Uiso 1 1 calc R . .
C31 C 0.3730(3) 0.6461(3) -0.11512(15) 0.0942(17) Uani 1 1 d . . .
H31A H 0.3476 0.6109 -0.1221 0.141 Uiso 1 1 calc R . .
H31B H 0.4164 0.6345 -0.1161 0.141 Uiso 1 1 calc R . .
H31C H 0.3655 0.6800 -0.1325 0.141 Uiso 1 1 calc R . .
C32 C 0.3971(3) 0.7199(2) -0.06184(17) 0.0879(15) Uani 1 1 d . . .
H32A H 0.3852 0.7313 -0.0364 0.132 Uiso 1 1 calc R . .
H32B H 0.3917 0.7552 -0.0784 0.132 Uiso 1 1 calc R . .
H32C H 0.4402 0.7071 -0.0621 0.132 Uiso 1 1 calc R . .
C1S C 0.4996(3) 0.4179(2) -0.0004(2) 0.105(2) Uani 1 1 d . A 1
H1S1 H 0.4718 0.4450 -0.0146 0.127 Uiso 1 1 calc R A 1
H1S2 H 0.5251 0.4438 0.0162 0.127 Uiso 1 1 calc R A 1
Cl3S Cl 0.5448(2) 0.3791(3) -0.02985(13) 0.1528(19) Uani 0.795(12) 1 d PD A 1
Cl4S Cl 0.45343(10) 0.3636(2) 0.02833(6) 0.0968(10) Uani 0.795(12) 1 d PD A 1
Cl3X Cl 0.5521(5) 0.3673(4) -0.0335(3) 0.061(3) Uiso 0.205(12) 1 d PD A 2
Cl4X Cl 0.4617(5) 0.3932(9) 0.0242(3) 0.096(3) Uiso 0.205(12) 1 d PD A 2
C2S C 0.2103(3) 0.6426(3) -0.16834(16) 0.0986(17) Uani 1 1 d . B 1
H2S1 H 0.2252 0.6207 -0.1459 0.118 Uiso 1 1 calc R B 1
H2S2 H 0.2173 0.6870 -0.1644 0.118 Uiso 1 1 calc R B 1
Cl5S Cl 0.13345(18) 0.6299(5) -0.17291(10) 0.130(2) Uani 0.669(16) 1 d PD B 1
Cl6S Cl 0.2541(4) 0.6183(4) -0.20749(15) 0.165(2) Uani 0.669(16) 1 d PD B 1
Cl5X Cl 0.1244(5) 0.6642(7) -0.1733(3) 0.137(3) Uiso 0.331(16) 1 d PD B 2
Cl6X Cl 0.2353(4) 0.6068(4) -0.2062(3) 0.095(3) Uiso 0.331(16) 1 d PD B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.882(3) . ?
Fe1 N3 2.103(3) . ?
Fe1 N4 2.104(2) . ?
Fe1 Cl2 2.2574(11) . ?
Fe1 Cl1 2.3214(11) . ?
N1 C1 1.347(4) . ?
N1 C19 1.385(4) . ?
N1 C2 1.470(4) . ?
N2 C1 1.353(4) . ?
N2 C5 1.382(4) . ?
N2 C4 1.474(4) . ?
N3 C19 1.287(4) . ?
N3 C21 1.445(5) . ?
N4 C5 1.289(4) . ?
N4 C7 1.451(4) . ?
C2 C3 1.507(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.512(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.492(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.398(5) . ?
C7 C12 1.400(5) . ?
C8 C9 1.405(5) . ?
C8 C13 1.514(5) . ?
C9 C10 1.355(6) . ?
C9 H9A 0.9400 . ?
C10 C11 1.381(6) . ?
C10 H10A 0.9400 . ?
C11 C12 1.387(5) . ?
C11 H11A 0.9400 . ?
C12 C16 1.510(6) . ?
C13 C15 1.525(5) . ?
C13 C14 1.526(5) . ?
C13 H13A 0.9900 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.514(7) . ?
C16 C18 1.529(6) . ?
C16 H16A 0.9900 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.496(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C26 1.398(6) . ?
C21 C22 1.401(6) . ?
C22 C23 1.391(6) . ?
C22 C27 1.524(7) . ?
C23 C24 1.373(7) . ?
C23 H23A 0.9400 . ?
C24 C25 1.359(7) . ?
C24 H24A 0.9400 . ?
C25 C26 1.394(5) . ?
C25 H25A 0.9400 . ?
C26 C30 1.508(6) . ?
C27 C28 1.518(9) . ?
C27 C29 1.532(8) . ?
C27 H27A 0.9900 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C31 1.521(6) . ?
C30 C32 1.523(7) . ?
C30 H30A 0.9900 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C1S Cl3S 1.659(9) . ?
C1S Cl4S 1.843(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C2S Cl5S 1.689(7) . ?
C2S Cl6S 1.761(7) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?

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
C1 Fe1 N3 76.21(12) . . ?
C1 Fe1 N4 76.34(11) . . ?
N3 Fe1 N4 145.23(10) . . ?
C1 Fe1 Cl2 154.88(11) . . ?
N3 Fe1 Cl2 95.90(8) . . ?
N4 Fe1 Cl2 99.97(8) . . ?
C1 Fe1 Cl1 94.92(11) . . ?
N3 Fe1 Cl1 102.46(9) . . ?
N4 Fe1 Cl1 100.77(8) . . ?
Cl2 Fe1 Cl1 110.13(5) . . ?
C1 N1 C19 112.7(3) . . ?
C1 N1 C2 123.2(3) . . ?
C19 N1 C2 123.9(3) . . ?
C1 N2 C5 112.6(2) . . ?
C1 N2 C4 122.9(3) . . ?
C5 N2 C4 124.4(3) . . ?
C19 N3 C21 119.3(3) . . ?
C19 N3 Fe1 113.5(2) . . ?
C21 N3 Fe1 127.1(2) . . ?
C5 N4 C7 118.9(3) . . ?
C5 N4 Fe1 113.4(2) . . ?
C7 N4 Fe1 127.45(19) . . ?
N1 C1 N2 119.6(3) . . ?
N1 C1 Fe1 120.1(2) . . ?
N2 C1 Fe1 120.2(2) . . ?
N1 C2 C3 108.7(3) . . ?
N1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 C4 111.0(3) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 108.3(3) . . ?
N2 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N4 C5 N2 116.0(3) . . ?
N4 C5 C6 126.2(3) . . ?
N2 C5 C6 117.8(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 122.0(3) . . ?
C8 C7 N4 119.2(3) . . ?
C12 C7 N4 118.8(3) . . ?
C7 C8 C9 117.2(3) . . ?
C7 C8 C13 123.6(3) . . ?
C9 C8 C13 119.2(3) . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C7 117.5(3) . . ?
C11 C12 C16 120.1(3) . . ?
C7 C12 C16 122.4(3) . . ?
C8 C13 C15 111.3(3) . . ?
C8 C13 C14 112.2(3) . . ?
C15 C13 C14 110.1(3) . . ?
C8 C13 H13A 107.7 . . ?
C15 C13 H13A 107.7 . . ?
C14 C13 H13A 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.9(4) . . ?
C12 C16 C18 112.0(4) . . ?
C17 C16 C18 110.6(4) . . ?
C12 C16 H16A 107.7 . . ?
C17 C16 H16A 107.7 . . ?
C18 C16 H16A 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 N1 115.6(3) . . ?
N3 C19 C20 126.5(3) . . ?
N1 C19 C20 117.9(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 121.9(4) . . ?
C26 C21 N3 119.6(4) . . ?
C22 C21 N3 118.5(3) . . ?
C23 C22 C21 117.1(4) . . ?
C23 C22 C27 120.4(5) . . ?
C21 C22 C27 122.5(4) . . ?
C24 C23 C22 121.9(5) . . ?
C24 C23 H23A 119.0 . . ?
C22 C23 H23A 119.0 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 121.7(4) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C25 C26 C21 117.6(4) . . ?
C25 C26 C30 119.2(4) . . ?
C21 C26 C30 123.3(3) . . ?
C28 C27 C22 111.2(5) . . ?
C28 C27 C29 109.9(5) . . ?
C22 C27 C29 111.8(5) . . ?
C28 C27 H27A 107.9 . . ?
C22 C27 H27A 107.9 . . ?
C29 C27 H27A 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31 110.0(4) . . ?
C26 C30 C32 112.1(4) . . ?
C31 C30 C32 112.2(4) . . ?
C26 C30 H30A 107.4 . . ?
C31 C30 H30A 107.4 . . ?
C32 C30 H30A 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl3S C1S Cl4S 110.3(3) . . ?
Cl3S C1S H1S1 109.6 . . ?
Cl4S C1S H1S1 109.6 . . ?
Cl3S C1S H1S2 109.6 . . ?
Cl4S C1S H1S2 109.6 . . ?
H1S1 C1S H1S2 108.1 . . ?
Cl5S C2S Cl6S 113.8(4) . . ?
Cl5S C2S H2S1 108.8 . . ?
Cl6S C2S H2S1 108.8 . . ?
Cl5S C2S H2S2 108.8 . . ?
Cl6S C2S H2S2 108.8 . . ?
H2S1 C2S H2S2 107.7 . . ?

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
C1 Fe1 N3 C19 9.3(3) . . . . ?
N4 Fe1 N3 C19 48.1(4) . . . . ?
Cl2 Fe1 N3 C19 165.1(3) . . . . ?
Cl1 Fe1 N3 C19 -82.7(3) . . . . ?
C1 Fe1 N3 C21 -169.2(3) . . . . ?
N4 Fe1 N3 C21 -130.4(3) . . . . ?
Cl2 Fe1 N3 C21 -13.4(3) . . . . ?
Cl1 Fe1 N3 C21 98.8(3) . . . . ?
C1 Fe1 N4 C5 -8.7(2) . . . . ?
N3 Fe1 N4 C5 -47.5(3) . . . . ?
Cl2 Fe1 N4 C5 -163.3(2) . . . . ?
Cl1 Fe1 N4 C5 83.8(2) . . . . ?
C1 Fe1 N4 C7 177.2(3) . . . . ?
N3 Fe1 N4 C7 138.5(3) . . . . ?
Cl2 Fe1 N4 C7 22.6(3) . . . . ?
Cl1 Fe1 N4 C7 -90.3(2) . . . . ?
C19 N1 C1 N2 -168.7(3) . . . . ?
C2 N1 C1 N2 6.4(5) . . . . ?
C19 N1 C1 Fe1 14.1(4) . . . . ?
C2 N1 C1 Fe1 -170.8(3) . . . . ?
C5 N2 C1 N1 170.0(3) . . . . ?
C4 N2 C1 N1 -5.7(5) . . . . ?
C5 N2 C1 Fe1 -12.8(4) . . . . ?
C4 N2 C1 Fe1 171.5(2) . . . . ?
N3 Fe1 C1 N1 -12.7(3) . . . . ?
N4 Fe1 C1 N1 -171.1(3) . . . . ?
Cl2 Fe1 C1 N1 -86.8(4) . . . . ?
Cl1 Fe1 C1 N1 88.9(3) . . . . ?
N3 Fe1 C1 N2 170.1(3) . . . . ?
N4 Fe1 C1 N2 11.7(3) . . . . ?
Cl2 Fe1 C1 N2 96.0(3) . . . . ?
Cl1 Fe1 C1 N2 -88.2(3) . . . . ?
C1 N1 C2 C3 23.8(5) . . . . ?
C19 N1 C2 C3 -161.6(3) . . . . ?
N1 C2 C3 C4 -54.1(4) . . . . ?
C1 N2 C4 C3 -25.0(4) . . . . ?
C5 N2 C4 C3 159.8(3) . . . . ?
C2 C3 C4 N2 54.6(4) . . . . ?
C7 N4 C5 N2 179.4(3) . . . . ?
Fe1 N4 C5 N2 4.8(4) . . . . ?
C7 N4 C5 C6 -2.3(5) . . . . ?
Fe1 N4 C5 C6 -176.9(3) . . . . ?
C1 N2 C5 N4 4.2(4) . . . . ?
C4 N2 C5 N4 179.8(3) . . . . ?
C1 N2 C5 C6 -174.3(3) . . . . ?
C4 N2 C5 C6 1.3(5) . . . . ?
C5 N4 C7 C8 -82.7(4) . . . . ?
Fe1 N4 C7 C8 91.0(3) . . . . ?
C5 N4 C7 C12 96.8(4) . . . . ?
Fe1 N4 C7 C12 -89.5(3) . . . . ?
C12 C7 C8 C9 -0.3(5) . . . . ?
N4 C7 C8 C9 179.2(3) . . . . ?
C12 C7 C8 C13 -179.9(3) . . . . ?
N4 C7 C8 C13 -0.4(5) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C13 C8 C9 C10 179.3(4) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C9 C10 C11 C12 -1.6(7) . . . . ?
C10 C11 C12 C7 1.0(6) . . . . ?
C10 C11 C12 C16 -178.4(4) . . . . ?
C8 C7 C12 C11 -0.1(5) . . . . ?
N4 C7 C12 C11 -179.6(3) . . . . ?
C8 C7 C12 C16 179.3(3) . . . . ?
N4 C7 C12 C16 -0.2(5) . . . . ?
C7 C8 C13 C15 -116.4(4) . . . . ?
C9 C8 C13 C15 64.0(4) . . . . ?
C7 C8 C13 C14 119.7(4) . . . . ?
C9 C8 C13 C14 -59.9(4) . . . . ?
C11 C12 C16 C17 72.1(5) . . . . ?
C7 C12 C16 C17 -107.3(5) . . . . ?
C11 C12 C16 C18 -52.0(5) . . . . ?
C7 C12 C16 C18 128.6(4) . . . . ?
C21 N3 C19 N1 173.8(3) . . . . ?
Fe1 N3 C19 N1 -4.9(4) . . . . ?
C21 N3 C19 C20 -4.0(6) . . . . ?
Fe1 N3 C19 C20 177.3(3) . . . . ?
C1 N1 C19 N3 -4.9(5) . . . . ?
C2 N1 C19 N3 -180.0(3) . . . . ?
C1 N1 C19 C20 173.1(4) . . . . ?
C2 N1 C19 C20 -2.0(5) . . . . ?
C19 N3 C21 C26 98.9(4) . . . . ?
Fe1 N3 C21 C26 -82.7(4) . . . . ?
C19 N3 C21 C22 -83.1(4) . . . . ?
Fe1 N3 C21 C22 95.3(4) . . . . ?
C26 C21 C22 C23 -2.1(6) . . . . ?
N3 C21 C22 C23 180.0(4) . . . . ?
C26 C21 C22 C27 177.2(4) . . . . ?
N3 C21 C22 C27 -0.7(6) . . . . ?
C21 C22 C23 C24 1.7(7) . . . . ?
C27 C22 C23 C24 -177.7(5) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C24 C25 C26 C21 -0.3(6) . . . . ?
C24 C25 C26 C30 179.0(4) . . . . ?
C22 C21 C26 C25 1.4(5) . . . . ?
N3 C21 C26 C25 179.4(3) . . . . ?
C22 C21 C26 C30 -177.9(4) . . . . ?
N3 C21 C26 C30 0.1(5) . . . . ?
C23 C22 C27 C28 61.6(7) . . . . ?
C21 C22 C27 C28 -117.7(6) . . . . ?
C23 C22 C27 C29 -61.8(7) . . . . ?
C21 C22 C27 C29 119.0(5) . . . . ?
C25 C26 C30 C31 -64.5(5) . . . . ?
C21 C26 C30 C31 114.7(4) . . . . ?
C25 C26 C30 C32 61.1(5) . . . . ?
C21 C26 C30 C32 -119.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        66.36
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.090


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

data_C32H46BCl2F4FeN4_80K
_database_code_depnum_ccdc_archive 'CCDC 927790'
_audit_update_record             
;
2013-03-05 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#TrackingRef '18285_web_deposit_cif_file_0_HilanKaplan_1362522632.3-combinedcifs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 Cl2 Fe N4, B F4'
_chemical_formula_sum            'C32 H46 B Cl2 F4 Fe N4'
_chemical_formula_weight         700.29

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 2(1)/c'

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

_cell_length_a                   18.6409(8)
_cell_length_b                   13.2744(6)
_cell_length_c                   18.8709(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.405(2)
_cell_angle_gamma                90.00
_cell_volume                     4218.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    8549
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1468
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9115
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10497
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         28.33
_reflns_number_total             10497
_reflns_number_gt                6846
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       na
_refine_ls_number_reflns         10497
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.222815(16) 0.73562(2) 0.455081(15) 0.02059(9) Uani 1 1 d . . .
Cl1 Cl 0.15491(14) 0.59541(19) 0.45789(10) 0.0237(7) Uani 0.725(19) 1 d PD A 1
Cl2 Cl 0.19080(19) 0.7645(3) 0.3321(2) 0.0287(6) Uani 0.725(19) 1 d PD A 1
Cl1X Cl 0.1447(8) 0.5998(8) 0.4388(15) 0.082(2) Uani 0.275(19) 1 d PD A 2
Cl2X Cl 0.2008(9) 0.7879(17) 0.3362(7) 0.065(3) Uani 0.275(19) 1 d PD A 2
N1 N 0.32752(9) 0.68026(12) 0.60829(9) 0.0210(4) Uani 1 1 d . . .
N2 N 0.22749(9) 0.79208(12) 0.60044(9) 0.0195(4) Uani 1 1 d . . .
N3 N 0.33113(9) 0.67112(12) 0.49069(9) 0.0203(4) Uani 1 1 d . A .
N4 N 0.16059(9) 0.84841(12) 0.47661(9) 0.0202(4) Uani 1 1 d . A .
C1 C 0.26345(11) 0.73671(15) 0.56669(11) 0.0190(4) Uani 1 1 d . A .
C2 C 0.36055(13) 0.67208(17) 0.69482(11) 0.0276(5) Uani 1 1 d . A .
H2A H 0.4036 0.7220 0.7198 0.033 Uiso 1 1 calc R . .
H2B H 0.3828 0.6039 0.7119 0.033 Uiso 1 1 calc R . .
C3 C 0.29386(13) 0.69186(17) 0.71837(12) 0.0282(5) Uani 1 1 d . . .
H3A H 0.3155 0.6926 0.7763 0.034 Uiso 1 1 calc R A .
H3B H 0.2546 0.6366 0.6986 0.034 Uiso 1 1 calc R . .
C4 C 0.25282(12) 0.79118(16) 0.68629(11) 0.0250(5) Uani 1 1 d . A .
H4A H 0.2061 0.7988 0.6978 0.030 Uiso 1 1 calc R . .
H4B H 0.2897 0.8478 0.7111 0.030 Uiso 1 1 calc R . .
C5 C 0.17007(11) 0.85570(15) 0.54837(11) 0.0207(4) Uani 1 1 d . A .
C6 C 0.12826(13) 0.92442(17) 0.57983(12) 0.0285(5) Uani 1 1 d . . .
H6A H 0.0932 0.9691 0.5379 0.043 Uiso 1 1 calc R A .
H6B H 0.1672 0.9648 0.6224 0.043 Uiso 1 1 calc R . .
H6C H 0.0966 0.8848 0.6000 0.043 Uiso 1 1 calc R . .
C7 C 0.09993(12) 0.90758(15) 0.41572(11) 0.0227(4) Uani 1 1 d . . .
C8 C 0.02057(12) 0.87474(16) 0.38427(11) 0.0241(4) Uani 1 1 d . A .
C9 C -0.03518(13) 0.93286(17) 0.32472(12) 0.0301(5) Uani 1 1 d . . .
H9 H -0.0894 0.9130 0.3027 0.036 Uiso 1 1 calc R A .
C10 C -0.01405(13) 1.01836(18) 0.29683(13) 0.0355(6) Uani 1 1 d . A .
H10 H -0.0533 1.0567 0.2561 0.043 Uiso 1 1 calc R . .
C11 C 0.06476(13) 1.04798(18) 0.32863(13) 0.0342(5) Uani 1 1 d . . .
H11 H 0.0789 1.1071 0.3092 0.041 Uiso 1 1 calc R A .
C12 C 0.12385(12) 0.99355(17) 0.38821(12) 0.0276(5) Uani 1 1 d . A .
C13 C -0.00629(12) 0.77960(16) 0.41065(12) 0.0268(5) Uani 1 1 d . . .
H13 H 0.0411 0.7481 0.4537 0.032 Uiso 1 1 calc R A .
C14 C -0.06742(13) 0.80323(18) 0.44252(14) 0.0338(5) Uani 1 1 d . A .
H14A H -0.0445 0.8508 0.4863 0.051 Uiso 1 1 calc R . .
H14B H -0.0821 0.7409 0.4609 0.051 Uiso 1 1 calc R . .
H14C H -0.1148 0.8331 0.4008 0.051 Uiso 1 1 calc R . .
C15 C -0.03999(14) 0.70516(19) 0.34276(13) 0.0379(6) Uani 1 1 d . A .
H15A H -0.0001 0.6913 0.3231 0.057 Uiso 1 1 calc R . .
H15B H -0.0875 0.7340 0.3005 0.057 Uiso 1 1 calc R . .
H15C H -0.0540 0.6423 0.3610 0.057 Uiso 1 1 calc R . .
C16 C 0.20838(13) 1.03233(17) 0.42208(13) 0.0308(5) Uani 1 1 d . . .
H16 H 0.2438 0.9781 0.4558 0.037 Uiso 1 1 calc R A .
C17 C 0.21676(14) 1.12399(18) 0.47392(15) 0.0422(6) Uani 1 1 d . A .
H17A H 0.1996 1.1063 0.5147 0.063 Uiso 1 1 calc R . .
H17B H 0.1837 1.1790 0.4418 0.063 Uiso 1 1 calc R . .
H17C H 0.2724 1.1456 0.4986 0.063 Uiso 1 1 calc R . .
C18 C 0.23555(14) 1.0577(2) 0.35841(15) 0.0460(7) Uani 1 1 d . A .
H18A H 0.2296 0.9983 0.3256 0.069 Uiso 1 1 calc R . .
H18B H 0.2914 1.0783 0.3830 0.069 Uiso 1 1 calc R . .
H18C H 0.2031 1.1129 0.3259 0.069 Uiso 1 1 calc R . .
C19 C 0.36563(11) 0.64607(15) 0.56368(11) 0.0215(4) Uani 1 1 d . A .
C20 C 0.43821(12) 0.58453(17) 0.60270(12) 0.0289(5) Uani 1 1 d . . .
H20A H 0.4237 0.5169 0.6129 0.043 Uiso 1 1 calc R A .
H20B H 0.4734 0.6162 0.6524 0.043 Uiso 1 1 calc R . .
H20C H 0.4656 0.5796 0.5686 0.043 Uiso 1 1 calc R . .
C21 C 0.36997(11) 0.65257(16) 0.43994(11) 0.0221(4) Uani 1 1 d . . .
C22 C 0.41749(12) 0.73032(16) 0.43340(11) 0.0250(4) Uani 1 1 d . A .
C23 C 0.45631(13) 0.71331(17) 0.38569(11) 0.0281(5) Uani 1 1 d . . .
H23 H 0.4915 0.7628 0.3823 0.034 Uiso 1 1 calc R A .
C24 C 0.44394(13) 0.62461(17) 0.34320(12) 0.0295(5) Uani 1 1 d . A .
H24 H 0.4695 0.6148 0.3097 0.035 Uiso 1 1 calc R . .
C25 C 0.39482(12) 0.55040(17) 0.34915(11) 0.0285(5) Uani 1 1 d . . .
H25 H 0.3867 0.4906 0.3191 0.034 Uiso 1 1 calc R A .
C26 C 0.35692(11) 0.56150(16) 0.39844(11) 0.0244(5) Uani 1 1 d . A .
C27 C 0.42955(12) 0.82806(16) 0.47901(12) 0.0265(5) Uani 1 1 d . . .
H27 H 0.3855 0.8335 0.4957 0.032 Uiso 1 1 calc R A .
C28 C 0.42429(13) 0.91913(17) 0.42891(12) 0.0305(5) Uani 1 1 d . A .
H28A H 0.3735 0.9183 0.3821 0.046 Uiso 1 1 calc R . .
H28B H 0.4680 0.9175 0.4131 0.046 Uiso 1 1 calc R . .
H28C H 0.4281 0.9806 0.4591 0.046 Uiso 1 1 calc R . .
C29 C 0.50705(15) 0.82590(18) 0.55301(13) 0.0387(6) Uani 1 1 d . A .
H29A H 0.5136 0.8895 0.5815 0.058 Uiso 1 1 calc R . .
H29B H 0.5515 0.8168 0.5389 0.058 Uiso 1 1 calc R . .
H29C H 0.5061 0.7699 0.5865 0.058 Uiso 1 1 calc R . .
C30 C 0.30490(13) 0.47907(16) 0.40516(12) 0.0291(5) Uani 1 1 d . . .
H30 H 0.2852 0.5008 0.4445 0.035 Uiso 1 1 calc R A .
C31 C 0.23276(14) 0.4618(2) 0.32705(14) 0.0433(6) Uani 1 1 d . A .
H31A H 0.2036 0.5251 0.3091 0.065 Uiso 1 1 calc R . .
H31B H 0.1980 0.4112 0.3340 0.065 Uiso 1 1 calc R . .
H31C H 0.2504 0.4378 0.2880 0.065 Uiso 1 1 calc R . .
C32 C 0.35215(14) 0.38101(18) 0.43493(14) 0.0388(6) Uani 1 1 d . A .
H32A H 0.3977 0.3935 0.4854 0.058 Uiso 1 1 calc R . .
H32B H 0.3711 0.3573 0.3967 0.058 Uiso 1 1 calc R . .
H32C H 0.3178 0.3296 0.4417 0.058 Uiso 1 1 calc R . .
B1 B 0.38638(15) -0.0090(2) 0.64550(14) 0.0305(6) Uani 1 1 d . . .
F1 F 0.44552(8) 0.03557(10) 0.71100(7) 0.0419(3) Uani 1 1 d . . .
F2 F 0.31253(8) 0.00896(11) 0.64577(8) 0.0457(4) Uani 1 1 d . . .
F3 F 0.38762(8) 0.02928(11) 0.57826(7) 0.0427(4) Uani 1 1 d . . .
F4 F 0.39871(8) -0.11299(10) 0.64871(8) 0.0422(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 C1 1.9081(19) . ?
Fe1 N3 2.0242(15) . ?
Fe1 N4 2.0388(16) . ?
Fe1 Cl2 2.168(4) . ?
Fe1 Cl2X 2.211(12) . ?
Fe1 Cl1X 2.254(9) . ?
Fe1 Cl1 2.264(2) . ?
N1 C1 1.341(2) . ?
N1 C19 1.390(2) . ?
N1 C2 1.482(2) . ?
N2 C1 1.327(2) . ?
N2 C5 1.386(2) . ?
N2 C4 1.480(2) . ?
N3 C19 1.289(2) . ?
N3 C21 1.448(2) . ?
N4 C5 1.292(2) . ?
N4 C7 1.450(2) . ?
C2 C3 1.512(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.514(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.480(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.403(3) . ?
C7 C8 1.406(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.519(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C16 1.514(3) . ?
C13 C15 1.524(3) . ?
C13 C14 1.532(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.527(3) . ?
C16 C18 1.528(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.478(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.400(3) . ?
C21 C26 1.404(3) . ?
C22 C23 1.394(3) . ?
C22 C27 1.519(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 C30 1.503(3) . ?
C27 C28 1.512(3) . ?
C27 C29 1.519(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.527(3) . ?
C30 C32 1.537(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 F3 1.376(3) . ?
B1 F1 1.387(3) . ?
B1 F4 1.396(3) . ?
B1 F2 1.399(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 N3 76.69(7) . . ?
C1 Fe1 N4 76.40(7) . . ?
N3 Fe1 N4 144.71(7) . . ?
C1 Fe1 Cl2 167.61(10) . . ?
N3 Fe1 Cl2 101.98(11) . . ?
N4 Fe1 Cl2 99.46(12) . . ?
C1 Fe1 Cl2X 158.5(6) . . ?
N3 Fe1 Cl2X 101.2(3) . . ?
N4 Fe1 Cl2X 95.6(4) . . ?
Cl2 Fe1 Cl2X 9.2(6) . . ?
C1 Fe1 Cl1X 94.8(6) . . ?
N3 Fe1 Cl1X 101.6(3) . . ?
N4 Fe1 Cl1X 103.0(2) . . ?
Cl2 Fe1 Cl1X 97.5(6) . . ?
Cl2X Fe1 Cl1X 106.5(3) . . ?
C1 Fe1 Cl1 86.65(8) . . ?
N3 Fe1 Cl1 97.62(8) . . ?
N4 Fe1 Cl1 103.15(8) . . ?
Cl2 Fe1 Cl1 105.70(9) . . ?
Cl2X Fe1 Cl1 114.8(6) . . ?
Cl1X Fe1 Cl1 8.4(6) . . ?
C1 N1 C19 112.70(15) . . ?
C1 N1 C2 122.05(16) . . ?
C19 N1 C2 124.39(16) . . ?
C1 N2 C5 113.12(15) . . ?
C1 N2 C4 122.08(15) . . ?
C5 N2 C4 124.56(15) . . ?
C19 N3 C21 120.08(16) . . ?
C19 N3 Fe1 115.67(13) . . ?
C21 N3 Fe1 124.26(12) . . ?
C5 N4 C7 119.98(16) . . ?
C5 N4 Fe1 115.48(13) . . ?
C7 N4 Fe1 123.85(12) . . ?
N2 C1 N1 122.32(16) . . ?
N2 C1 Fe1 119.39(13) . . ?
N1 C1 Fe1 118.29(13) . . ?
N1 C2 C3 107.81(16) . . ?
N1 C2 H2A 110.1 . . ?
C3 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.5 . . ?
C2 C3 C4 111.84(17) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C3 108.29(16) . . ?
N2 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N4 C5 N2 114.46(16) . . ?
N4 C5 C6 127.45(18) . . ?
N2 C5 C6 118.08(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 122.66(18) . . ?
C12 C7 N4 118.05(18) . . ?
C8 C7 N4 119.23(18) . . ?
C9 C8 C7 117.06(19) . . ?
C9 C8 C13 119.26(19) . . ?
C7 C8 C13 123.67(18) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 121.8(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 117.0(2) . . ?
C11 C12 C16 119.0(2) . . ?
C7 C12 C16 123.97(18) . . ?
C8 C13 C15 109.80(18) . . ?
C8 C13 C14 111.33(17) . . ?
C15 C13 C14 110.80(18) . . ?
C8 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.07(18) . . ?
C12 C16 C18 112.27(19) . . ?
C17 C16 C18 110.5(2) . . ?
C12 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 N1 114.37(17) . . ?
N3 C19 C20 127.25(18) . . ?
N1 C19 C20 118.37(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 123.40(18) . . ?
C22 C21 N3 116.61(18) . . ?
C26 C21 N3 119.96(18) . . ?
C23 C22 C21 117.45(19) . . ?
C23 C22 C27 120.82(19) . . ?
C21 C22 C27 121.68(18) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 116.5(2) . . ?
C25 C26 C30 120.56(19) . . ?
C21 C26 C30 122.91(18) . . ?
C28 C27 C29 111.78(18) . . ?
C28 C27 C22 112.00(17) . . ?
C29 C27 C22 110.85(17) . . ?
C28 C27 H27 107.3 . . ?
C29 C27 H27 107.3 . . ?
C22 C27 H27 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31 111.15(18) . . ?
C26 C30 C32 110.99(18) . . ?
C31 C30 C32 110.78(19) . . ?
C26 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F3 B1 F1 110.0(2) . . ?
F3 B1 F4 109.7(2) . . ?
F1 B1 F4 109.27(19) . . ?
F3 B1 F2 110.24(19) . . ?
F1 B1 F2 109.32(19) . . ?
F4 B1 F2 108.21(19) . . ?

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
C1 Fe1 N3 C19 12.09(15) . . . . ?
N4 Fe1 N3 C19 53.3(2) . . . . ?
Cl2 Fe1 N3 C19 179.47(16) . . . . ?
Cl2X Fe1 N3 C19 170.2(6) . . . . ?
Cl1X Fe1 N3 C19 -80.2(6) . . . . ?
Cl1 Fe1 N3 C19 -72.62(15) . . . . ?
C1 Fe1 N3 C21 -167.95(17) . . . . ?
N4 Fe1 N3 C21 -126.77(16) . . . . ?
Cl2 Fe1 N3 C21 -0.57(18) . . . . ?
Cl2X Fe1 N3 C21 -9.9(7) . . . . ?
Cl1X Fe1 N3 C21 99.8(6) . . . . ?
Cl1 Fe1 N3 C21 107.34(16) . . . . ?
C1 Fe1 N4 C5 -8.67(14) . . . . ?
N3 Fe1 N4 C5 -49.91(19) . . . . ?
Cl2 Fe1 N4 C5 -176.75(15) . . . . ?
Cl2X Fe1 N4 C5 -168.4(6) . . . . ?
Cl1X Fe1 N4 C5 83.2(7) . . . . ?
Cl1 Fe1 N4 C5 74.54(15) . . . . ?
C1 Fe1 N4 C7 -179.13(17) . . . . ?
N3 Fe1 N4 C7 139.63(15) . . . . ?
Cl2 Fe1 N4 C7 12.78(17) . . . . ?
Cl2X Fe1 N4 C7 21.2(6) . . . . ?
Cl1X Fe1 N4 C7 -87.2(7) . . . . ?
Cl1 Fe1 N4 C7 -95.92(15) . . . . ?
C5 N2 C1 N1 171.14(18) . . . . ?
C4 N2 C1 N1 -3.5(3) . . . . ?
C5 N2 C1 Fe1 -9.4(2) . . . . ?
C4 N2 C1 Fe1 175.99(14) . . . . ?
C19 N1 C1 N2 -166.99(18) . . . . ?
C2 N1 C1 N2 2.8(3) . . . . ?
C19 N1 C1 Fe1 13.6(2) . . . . ?
C2 N1 C1 Fe1 -176.62(14) . . . . ?
N3 Fe1 C1 N2 166.73(17) . . . . ?
N4 Fe1 C1 N2 9.76(15) . . . . ?
Cl2 Fe1 C1 N2 81.5(6) . . . . ?
Cl2X Fe1 C1 N2 79.9(9) . . . . ?
Cl1X Fe1 C1 N2 -92.5(3) . . . . ?
Cl1 Fe1 C1 N2 -94.63(16) . . . . ?
N3 Fe1 C1 N1 -13.80(15) . . . . ?
N4 Fe1 C1 N1 -170.76(17) . . . . ?
Cl2 Fe1 C1 N1 -99.0(6) . . . . ?
Cl2X Fe1 C1 N1 -100.6(9) . . . . ?
Cl1X Fe1 C1 N1 87.0(3) . . . . ?
Cl1 Fe1 C1 N1 84.85(16) . . . . ?
C1 N1 C2 C3 26.0(3) . . . . ?
C19 N1 C2 C3 -165.36(19) . . . . ?
N1 C2 C3 C4 -54.1(2) . . . . ?
C1 N2 C4 C3 -24.9(3) . . . . ?
C5 N2 C4 C3 161.12(18) . . . . ?
C2 C3 C4 N2 53.8(2) . . . . ?
C7 N4 C5 N2 177.26(17) . . . . ?
Fe1 N4 C5 N2 6.4(2) . . . . ?
C7 N4 C5 C6 -4.0(3) . . . . ?
Fe1 N4 C5 C6 -174.89(17) . . . . ?
C1 N2 C5 N4 1.4(2) . . . . ?
C4 N2 C5 N4 175.84(17) . . . . ?
C1 N2 C5 C6 -177.44(18) . . . . ?
C4 N2 C5 C6 -3.0(3) . . . . ?
C5 N4 C7 C12 102.8(2) . . . . ?
Fe1 N4 C7 C12 -87.1(2) . . . . ?
C5 N4 C7 C8 -79.9(2) . . . . ?
Fe1 N4 C7 C8 90.14(19) . . . . ?
C12 C7 C8 C9 -1.4(3) . . . . ?
N4 C7 C8 C9 -178.57(17) . . . . ?
C12 C7 C8 C13 177.33(18) . . . . ?
N4 C7 C8 C13 0.2(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C13 C8 C9 C10 -178.2(2) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C7 -0.9(3) . . . . ?
C10 C11 C12 C16 -178.0(2) . . . . ?
C8 C7 C12 C11 1.5(3) . . . . ?
N4 C7 C12 C11 178.72(18) . . . . ?
C8 C7 C12 C16 178.45(19) . . . . ?
N4 C7 C12 C16 -4.4(3) . . . . ?
C9 C8 C13 C15 62.4(2) . . . . ?
C7 C8 C13 C15 -116.4(2) . . . . ?
C9 C8 C13 C14 -60.7(2) . . . . ?
C7 C8 C13 C14 120.6(2) . . . . ?
C11 C12 C16 C17 73.4(3) . . . . ?
C7 C12 C16 C17 -103.4(2) . . . . ?
C11 C12 C16 C18 -50.2(3) . . . . ?
C7 C12 C16 C18 133.0(2) . . . . ?
C21 N3 C19 N1 171.51(17) . . . . ?
Fe1 N3 C19 N1 -8.5(2) . . . . ?
C21 N3 C19 C20 -10.0(3) . . . . ?
Fe1 N3 C19 C20 169.91(17) . . . . ?
C1 N1 C19 N3 -2.6(3) . . . . ?
C2 N1 C19 N3 -172.16(18) . . . . ?
C1 N1 C19 C20 178.80(19) . . . . ?
C2 N1 C19 C20 9.2(3) . . . . ?
C19 N3 C21 C22 -91.2(2) . . . . ?
Fe1 N3 C21 C22 88.88(19) . . . . ?
C19 N3 C21 C26 90.9(2) . . . . ?
Fe1 N3 C21 C26 -89.1(2) . . . . ?
C26 C21 C22 C23 -3.0(3) . . . . ?
N3 C21 C22 C23 179.09(16) . . . . ?
C26 C21 C22 C27 179.55(18) . . . . ?
N3 C21 C22 C27 1.7(3) . . . . ?
C21 C22 C23 C24 3.7(3) . . . . ?
C27 C22 C23 C24 -178.89(18) . . . . ?
C22 C23 C24 C25 -1.9(3) . . . . ?
C23 C24 C25 C26 -0.7(3) . . . . ?
C24 C25 C26 C21 1.4(3) . . . . ?
C24 C25 C26 C30 -178.88(18) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
N3 C21 C26 C25 178.35(16) . . . . ?
C22 C21 C26 C30 -179.19(18) . . . . ?
N3 C21 C26 C30 -1.4(3) . . . . ?
C23 C22 C27 C28 45.9(3) . . . . ?
C21 C22 C27 C28 -136.7(2) . . . . ?
C23 C22 C27 C29 -79.7(2) . . . . ?
C21 C22 C27 C29 97.7(2) . . . . ?
C25 C26 C30 C31 -63.8(2) . . . . ?
C21 C26 C30 C31 115.9(2) . . . . ?
C25 C26 C30 C32 60.0(2) . . . . ?
C21 C26 C30 C32 -120.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.062


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 546 175 ' '
2 0.000 0.500 0.500 546 175 ' '
_platon_squeeze_details          
;
Solvent molecules THF and dichloromethane can be located in the elctron density map
but they are disordered and could not be refine well.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C32H46BCl2F4FeN4_100K
_database_code_depnum_ccdc_archive 'CCDC 927791'
_audit_update_record             
;
2013-03-05 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#TrackingRef '18285_web_deposit_cif_file_0_HilanKaplan_1362522632.3-combinedcifs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 Cl2 Fe N4, B F4'
_chemical_formula_sum            'C32 H46 B Cl2 F4 Fe N4'
_chemical_formula_weight         700.29

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 2(1)/c'

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

_cell_length_a                   18.7737(6)
_cell_length_b                   13.2189(5)
_cell_length_c                   18.9231(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.784(2)
_cell_angle_gamma                90.00
_cell_volume                     4228.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.60

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1468
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9117
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11374
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         29.15
_reflns_number_total             11374
_reflns_number_gt                6995
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0559P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       na
_refine_ls_number_reflns         11374
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.222202(15) 0.73489(2) 0.455379(14) 0.02424(9) Uani 1 1 d . . .
Cl1 Cl 0.15426(19) 0.5946(2) 0.45839(13) 0.0256(8) Uani 0.58(2) 1 d P A 1
Cl2 Cl 0.1878(3) 0.7667(3) 0.3321(3) 0.0309(7) Uani 0.58(2) 1 d P A 1
Cl1X Cl 0.1475(5) 0.5963(5) 0.4426(9) 0.0755(14) Uani 0.42(2) 1 d P A 2
Cl2X Cl 0.2022(7) 0.7793(8) 0.3368(5) 0.0680(18) Uani 0.42(2) 1 d P A 2
N1 N 0.32707(9) 0.67867(13) 0.60884(8) 0.0255(4) Uani 1 1 d . . .
N2 N 0.22775(9) 0.79052(12) 0.60125(8) 0.0233(4) Uani 1 1 d . . .
N3 N 0.33031(9) 0.67003(13) 0.49142(8) 0.0249(4) Uani 1 1 d . A .
N4 N 0.16034(9) 0.84806(12) 0.47748(8) 0.0236(3) Uani 1 1 d . A .
C1 C 0.26351(11) 0.73560(15) 0.56727(10) 0.0238(4) Uani 1 1 d . A .
C2 C 0.36053(12) 0.66893(18) 0.69554(10) 0.0335(5) Uani 1 1 d . A .
H2A H 0.4036 0.7187 0.7212 0.040 Uiso 1 1 calc R . .
H2B H 0.3823 0.6002 0.7120 0.040 Uiso 1 1 calc R . .
C3 C 0.29396(12) 0.68852(18) 0.71859(11) 0.0342(5) Uani 1 1 d . . .
H3A H 0.2547 0.6332 0.6981 0.041 Uiso 1 1 calc R A .
H3B H 0.3155 0.6883 0.7765 0.041 Uiso 1 1 calc R . .
C4 C 0.25322(12) 0.78851(17) 0.68737(10) 0.0311(5) Uani 1 1 d . A .
H4A H 0.2068 0.7958 0.6988 0.037 Uiso 1 1 calc R . .
H4B H 0.2900 0.8451 0.7128 0.037 Uiso 1 1 calc R . .
C5 C 0.17047(10) 0.85438(15) 0.54921(10) 0.0242(4) Uani 1 1 d . A .
C6 C 0.12887(12) 0.92382(17) 0.58104(11) 0.0338(5) Uani 1 1 d . . .
H6A H 0.0953 0.9705 0.5397 0.051 Uiso 1 1 calc R A .
H6B H 0.1680 0.9624 0.6250 0.051 Uiso 1 1 calc R . .
H6C H 0.0960 0.8841 0.5993 0.051 Uiso 1 1 calc R . .
C7 C 0.10010(11) 0.90837(15) 0.41690(10) 0.0260(4) Uani 1 1 d . . .
C8 C 0.02104(11) 0.87540(16) 0.38515(10) 0.0273(4) Uani 1 1 d . A .
C9 C -0.03476(12) 0.93468(18) 0.32583(11) 0.0337(5) Uani 1 1 d . . .
H9 H -0.0887 0.9147 0.3034 0.040 Uiso 1 1 calc R A .
C10 C -0.01398(12) 1.02119(19) 0.29887(12) 0.0389(5) Uani 1 1 d . A .
H10 H -0.0532 1.0603 0.2586 0.047 Uiso 1 1 calc R . .
C11 C 0.06443(13) 1.05081(18) 0.33079(12) 0.0385(5) Uani 1 1 d . . .
H11 H 0.0785 1.1105 0.3119 0.046 Uiso 1 1 calc R A .
C12 C 0.12323(12) 0.99526(17) 0.38985(11) 0.0320(5) Uani 1 1 d . A .
C13 C -0.00589(11) 0.77951(16) 0.41081(11) 0.0308(5) Uani 1 1 d . . .
H13 H 0.0414 0.7474 0.4537 0.037 Uiso 1 1 calc R A .
C14 C -0.06633(13) 0.80208(19) 0.44264(13) 0.0388(5) Uani 1 1 d . A .
H14A H -0.0435 0.8497 0.4865 0.058 Uiso 1 1 calc R . .
H14B H -0.0804 0.7391 0.4609 0.058 Uiso 1 1 calc R . .
H14C H -0.1138 0.8318 0.4010 0.058 Uiso 1 1 calc R . .
C15 C -0.04055(13) 0.70482(19) 0.34258(13) 0.0440(6) Uani 1 1 d . A .
H15A H -0.0013 0.6906 0.3227 0.066 Uiso 1 1 calc R . .
H15B H -0.0880 0.7341 0.3005 0.066 Uiso 1 1 calc R . .
H15C H -0.0546 0.6418 0.3608 0.066 Uiso 1 1 calc R . .
C16 C 0.20800(12) 1.03370(17) 0.42481(12) 0.0356(5) Uani 1 1 d . . .
H16 H 0.2432 0.9786 0.4579 0.043 Uiso 1 1 calc R A .
C17 C 0.21699(14) 1.12508(19) 0.47757(16) 0.0526(7) Uani 1 1 d . A .
H17A H 0.1998 1.1068 0.5179 0.079 Uiso 1 1 calc R . .
H17B H 0.1844 1.1809 0.4459 0.079 Uiso 1 1 calc R . .
H17C H 0.2726 1.1461 0.5028 0.079 Uiso 1 1 calc R . .
C18 C 0.23451(14) 1.0610(2) 0.36116(15) 0.0526(7) Uani 1 1 d . A .
H18A H 0.2287 1.0018 0.3279 0.079 Uiso 1 1 calc R . .
H18B H 0.2900 1.0822 0.3859 0.079 Uiso 1 1 calc R . .
H18C H 0.2017 1.1164 0.3290 0.079 Uiso 1 1 calc R . .
C19 C 0.36494(11) 0.64441(15) 0.56458(10) 0.0260(4) Uani 1 1 d . A .
C20 C 0.43791(12) 0.58348(18) 0.60369(11) 0.0349(5) Uani 1 1 d . . .
H20A H 0.4245 0.5166 0.6168 0.052 Uiso 1 1 calc R A .
H20B H 0.4743 0.6177 0.6518 0.052 Uiso 1 1 calc R . .
H20C H 0.4632 0.5757 0.5683 0.052 Uiso 1 1 calc R . .
C21 C 0.36886(11) 0.65148(16) 0.44079(10) 0.0269(4) Uani 1 1 d . . .
C22 C 0.41622(11) 0.72937(17) 0.43473(11) 0.0303(5) Uani 1 1 d . A .
C23 C 0.45409(12) 0.71247(18) 0.38631(11) 0.0344(5) Uani 1 1 d . . .
H23 H 0.4883 0.7627 0.3822 0.041 Uiso 1 1 calc R A .
C24 C 0.44218(12) 0.62355(18) 0.34444(11) 0.0360(5) Uani 1 1 d . A .
H24 H 0.4678 0.6135 0.3114 0.043 Uiso 1 1 calc R . .
C25 C 0.39316(12) 0.54885(18) 0.35013(11) 0.0344(5) Uani 1 1 d . . .
H25 H 0.3849 0.4888 0.3200 0.041 Uiso 1 1 calc R A .
C26 C 0.35547(11) 0.55985(17) 0.39929(10) 0.0299(5) Uani 1 1 d . A .
C27 C 0.42838(12) 0.82772(17) 0.47976(11) 0.0329(5) Uani 1 1 d . . .
H27 H 0.3851 0.8328 0.4969 0.039 Uiso 1 1 calc R A .
C28 C 0.42221(12) 0.91974(18) 0.43016(12) 0.0387(5) Uani 1 1 d . A .
H28A H 0.3714 0.9189 0.3834 0.058 Uiso 1 1 calc R . .
H28B H 0.4654 0.9190 0.4143 0.058 Uiso 1 1 calc R . .
H28C H 0.4259 0.9811 0.4607 0.058 Uiso 1 1 calc R . .
C29 C 0.50621(14) 0.8256(2) 0.55361(12) 0.0455(6) Uani 1 1 d . A .
H29A H 0.5129 0.8894 0.5822 0.068 Uiso 1 1 calc R . .
H29B H 0.5500 0.8169 0.5392 0.068 Uiso 1 1 calc R . .
H29C H 0.5058 0.7692 0.5870 0.068 Uiso 1 1 calc R . .
C30 C 0.30449(12) 0.47686(17) 0.40605(12) 0.0351(5) Uani 1 1 d . . .
H30 H 0.2849 0.4988 0.4451 0.042 Uiso 1 1 calc R A .
C31 C 0.23189(13) 0.4596(2) 0.32716(14) 0.0503(7) Uani 1 1 d . A .
H31A H 0.2028 0.5233 0.3093 0.075 Uiso 1 1 calc R . .
H31B H 0.1974 0.4087 0.3338 0.075 Uiso 1 1 calc R . .
H31C H 0.2493 0.4359 0.2881 0.075 Uiso 1 1 calc R . .
C32 C 0.35094(14) 0.37840(18) 0.43609(14) 0.0468(6) Uani 1 1 d . A .
H32A H 0.3965 0.3909 0.4866 0.070 Uiso 1 1 calc R . .
H32B H 0.3694 0.3540 0.3980 0.070 Uiso 1 1 calc R . .
H32C H 0.3166 0.3273 0.4429 0.070 Uiso 1 1 calc R . .
B1 B 0.38745(16) -0.0102(2) 0.64693(14) 0.0416(7) Uani 1 1 d . . .
F1 F 0.44655(8) 0.03357(12) 0.71177(7) 0.0558(4) Uani 1 1 d . . .
F2 F 0.31385(8) 0.00794(12) 0.64715(8) 0.0588(4) Uani 1 1 d . . .
F3 F 0.38838(8) 0.02886(12) 0.57960(7) 0.0547(4) Uani 1 1 d . . .
F4 F 0.39860(9) -0.11461(12) 0.64928(8) 0.0542(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.9120(17) . ?
Fe1 N3 2.0286(15) . ?
Fe1 N4 2.0455(15) . ?
Fe1 Cl2 2.173(5) . ?
Fe1 Cl2X 2.189(7) . ?
Fe1 Cl1X 2.255(6) . ?
Fe1 Cl1 2.266(3) . ?
N1 C1 1.339(2) . ?
N1 C19 1.389(2) . ?
N1 C2 1.486(2) . ?
N2 C1 1.329(2) . ?
N2 C5 1.385(2) . ?
N2 C4 1.486(2) . ?
N3 C19 1.293(2) . ?
N3 C21 1.451(2) . ?
N4 C5 1.289(2) . ?
N4 C7 1.449(2) . ?
C2 C3 1.514(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.513(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.491(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.401(3) . ?
C7 C8 1.406(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.521(3) . ?
C9 C10 1.376(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C16 1.521(3) . ?
C13 C14 1.528(3) . ?
C13 C15 1.528(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.529(3) . ?
C16 C18 1.533(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.480(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.397(3) . ?
C21 C26 1.406(3) . ?
C22 C23 1.400(3) . ?
C22 C27 1.516(3) . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(3) . ?
C25 H25 0.9500 . ?
C26 C30 1.497(3) . ?
C27 C28 1.510(3) . ?
C27 C29 1.521(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.532(3) . ?
C30 C31 1.539(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 F1 1.374(3) . ?
B1 F3 1.382(3) . ?
B1 F4 1.393(3) . ?
B1 F2 1.404(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 N3 76.42(7) . . ?
C1 Fe1 N4 76.29(7) . . ?
N3 Fe1 N4 144.52(6) . . ?
C1 Fe1 Cl2 167.30(12) . . ?
N3 Fe1 Cl2 103.25(13) . . ?
N4 Fe1 Cl2 98.51(13) . . ?
C1 Fe1 Cl2X 160.1(4) . . ?
N3 Fe1 Cl2X 99.1(3) . . ?
N4 Fe1 Cl2X 98.8(2) . . ?
Cl2 Fe1 Cl2X 7.8(4) . . ?
C1 Fe1 Cl1X 93.2(4) . . ?
N3 Fe1 Cl1X 100.22(19) . . ?
N4 Fe1 Cl1X 103.54(16) . . ?
Cl2 Fe1 Cl1X 99.3(4) . . ?
Cl2X Fe1 Cl1X 106.6(2) . . ?
C1 Fe1 Cl1 86.43(8) . . ?
N3 Fe1 Cl1 97.90(9) . . ?
N4 Fe1 Cl1 102.57(10) . . ?
Cl2 Fe1 Cl1 106.10(11) . . ?
Cl2X Fe1 Cl1 113.4(3) . . ?
Cl1X Fe1 Cl1 6.9(4) . . ?
C1 N1 C19 112.83(14) . . ?
C1 N1 C2 122.57(15) . . ?
C19 N1 C2 123.79(15) . . ?
C1 N2 C5 112.85(14) . . ?
C1 N2 C4 122.11(15) . . ?
C5 N2 C4 124.81(15) . . ?
C19 N3 C21 119.99(15) . . ?
C19 N3 Fe1 115.74(12) . . ?
C21 N3 Fe1 124.26(11) . . ?
C5 N4 C7 120.28(16) . . ?
C5 N4 Fe1 115.21(13) . . ?
C7 N4 Fe1 123.89(11) . . ?
N2 C1 N1 122.10(15) . . ?
N2 C1 Fe1 119.43(13) . . ?
N1 C1 Fe1 118.46(13) . . ?
N1 C2 C3 107.32(15) . . ?
N1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C2 112.17(17) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C3 108.11(16) . . ?
N2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N4 C5 N2 115.00(16) . . ?
N4 C5 C6 127.01(17) . . ?
N2 C5 C6 117.97(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 122.36(17) . . ?
C12 C7 N4 118.72(17) . . ?
C8 C7 N4 118.87(17) . . ?
C9 C8 C7 116.94(19) . . ?
C9 C8 C13 119.16(18) . . ?
C7 C8 C13 123.89(17) . . ?
C10 C9 C8 122.01(19) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 119.54(19) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 121.6(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 117.55(19) . . ?
C11 C12 C16 119.2(2) . . ?
C7 C12 C16 123.16(17) . . ?
C8 C13 C14 111.73(17) . . ?
C8 C13 C15 110.33(18) . . ?
C14 C13 C15 110.06(18) . . ?
C8 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.20(18) . . ?
C12 C16 C18 111.89(18) . . ?
C17 C16 C18 110.2(2) . . ?
C12 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
C18 C16 H16 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 N1 114.16(16) . . ?
N3 C19 C20 127.08(17) . . ?
N1 C19 C20 118.75(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 123.70(18) . . ?
C22 C21 N3 116.59(17) . . ?
C26 C21 N3 119.68(18) . . ?
C21 C22 C23 117.3(2) . . ?
C21 C22 C27 122.09(17) . . ?
C23 C22 C27 120.6(2) . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.63(19) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 121.5(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 116.2(2) . . ?
C25 C26 C30 120.48(19) . . ?
C21 C26 C30 123.32(18) . . ?
C28 C27 C22 112.92(17) . . ?
C28 C27 C29 111.66(19) . . ?
C22 C27 C29 110.51(18) . . ?
C28 C27 H27 107.1 . . ?
C22 C27 H27 107.1 . . ?
C29 C27 H27 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 111.86(18) . . ?
C26 C30 C31 110.79(18) . . ?
C32 C30 C31 110.80(19) . . ?
C26 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 B1 F3 109.7(2) . . ?
F1 B1 F4 109.7(2) . . ?
F3 B1 F4 109.7(2) . . ?
F1 B1 F2 109.8(2) . . ?
F3 B1 F2 110.23(19) . . ?
F4 B1 F2 107.7(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
C1 Fe1 N3 C19 12.31(15) . . . . ?
N4 Fe1 N3 C19 52.9(2) . . . . ?
Cl2 Fe1 N3 C19 179.25(17) . . . . ?
Cl2X Fe1 N3 C19 172.5(4) . . . . ?
Cl1X Fe1 N3 C19 -78.6(4) . . . . ?
Cl1 Fe1 N3 C19 -72.06(16) . . . . ?
C1 Fe1 N3 C21 -167.94(17) . . . . ?
N4 Fe1 N3 C21 -127.32(15) . . . . ?
Cl2 Fe1 N3 C21 -0.99(19) . . . . ?
Cl2X Fe1 N3 C21 -7.7(4) . . . . ?
Cl1X Fe1 N3 C21 101.2(4) . . . . ?
Cl1 Fe1 N3 C21 107.70(17) . . . . ?
C1 Fe1 N4 C5 -8.84(14) . . . . ?
N3 Fe1 N4 C5 -49.48(19) . . . . ?
Cl2 Fe1 N4 C5 -177.02(17) . . . . ?
Cl2X Fe1 N4 C5 -169.2(4) . . . . ?
Cl1X Fe1 N4 C5 81.2(4) . . . . ?
Cl1 Fe1 N4 C5 74.27(15) . . . . ?
C1 Fe1 N4 C7 -179.81(16) . . . . ?
N3 Fe1 N4 C7 139.55(14) . . . . ?
Cl2 Fe1 N4 C7 12.00(18) . . . . ?
Cl2X Fe1 N4 C7 19.9(4) . . . . ?
Cl1X Fe1 N4 C7 -89.7(4) . . . . ?
Cl1 Fe1 N4 C7 -96.71(16) . . . . ?
C5 N2 C1 N1 171.53(18) . . . . ?
C4 N2 C1 N1 -3.2(3) . . . . ?
C5 N2 C1 Fe1 -9.8(2) . . . . ?
C4 N2 C1 Fe1 175.43(14) . . . . ?
C19 N1 C1 N2 -167.46(18) . . . . ?
C2 N1 C1 N2 2.6(3) . . . . ?
C19 N1 C1 Fe1 13.9(2) . . . . ?
C2 N1 C1 Fe1 -176.02(15) . . . . ?
N3 Fe1 C1 N2 167.22(17) . . . . ?
N4 Fe1 C1 N2 10.10(15) . . . . ?
Cl2 Fe1 C1 N2 77.2(7) . . . . ?
Cl2X Fe1 C1 N2 88.0(7) . . . . ?
Cl1X Fe1 C1 N2 -93.0(2) . . . . ?
Cl1 Fe1 C1 N2 -93.77(17) . . . . ?
N3 Fe1 C1 N1 -14.09(15) . . . . ?
N4 Fe1 C1 N1 -171.21(17) . . . . ?
Cl2 Fe1 C1 N1 -104.2(6) . . . . ?
Cl2X Fe1 C1 N1 -93.3(7) . . . . ?
Cl1X Fe1 C1 N1 85.6(2) . . . . ?
Cl1 Fe1 C1 N1 84.92(17) . . . . ?
C1 N1 C2 C3 25.9(3) . . . . ?
C19 N1 C2 C3 -165.07(19) . . . . ?
N1 C2 C3 C4 -54.1(2) . . . . ?
C1 N2 C4 C3 -25.0(2) . . . . ?
C5 N2 C4 C3 160.88(18) . . . . ?
C2 C3 C4 N2 54.0(2) . . . . ?
C7 N4 C5 N2 177.76(16) . . . . ?
Fe1 N4 C5 N2 6.4(2) . . . . ?
C7 N4 C5 C6 -3.8(3) . . . . ?
Fe1 N4 C5 C6 -175.12(17) . . . . ?
C1 N2 C5 N4 1.6(2) . . . . ?
C4 N2 C5 N4 176.19(18) . . . . ?
C1 N2 C5 C6 -176.98(18) . . . . ?
C4 N2 C5 C6 -2.4(3) . . . . ?
C5 N4 C7 C12 102.4(2) . . . . ?
Fe1 N4 C7 C12 -87.1(2) . . . . ?
C5 N4 C7 C8 -80.2(2) . . . . ?
Fe1 N4 C7 C8 90.34(19) . . . . ?
C12 C7 C8 C9 -1.4(3) . . . . ?
N4 C7 C8 C9 -178.71(16) . . . . ?
C12 C7 C8 C13 177.64(18) . . . . ?
N4 C7 C8 C13 0.3(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C13 C8 C9 C10 -178.67(19) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C7 -0.9(3) . . . . ?
C10 C11 C12 C16 -177.7(2) . . . . ?
C8 C7 C12 C11 1.6(3) . . . . ?
N4 C7 C12 C11 178.94(18) . . . . ?
C8 C7 C12 C16 178.35(19) . . . . ?
N4 C7 C12 C16 -4.3(3) . . . . ?
C9 C8 C13 C14 -60.5(2) . . . . ?
C7 C8 C13 C14 120.5(2) . . . . ?
C9 C8 C13 C15 62.3(2) . . . . ?
C7 C8 C13 C15 -116.7(2) . . . . ?
C11 C12 C16 C17 73.2(2) . . . . ?
C7 C12 C16 C17 -103.5(2) . . . . ?
C11 C12 C16 C18 -49.9(3) . . . . ?
C7 C12 C16 C18 133.4(2) . . . . ?
C21 N3 C19 N1 171.56(17) . . . . ?
Fe1 N3 C19 N1 -8.7(2) . . . . ?
C21 N3 C19 C20 -9.1(3) . . . . ?
Fe1 N3 C19 C20 170.71(17) . . . . ?
C1 N1 C19 N3 -2.7(3) . . . . ?
C2 N1 C19 N3 -172.65(18) . . . . ?
C1 N1 C19 C20 177.86(19) . . . . ?
C2 N1 C19 C20 7.9(3) . . . . ?
C19 N3 C21 C22 -91.2(2) . . . . ?
Fe1 N3 C21 C22 89.09(18) . . . . ?
C19 N3 C21 C26 90.7(2) . . . . ?
Fe1 N3 C21 C26 -89.0(2) . . . . ?
C26 C21 C22 C23 -2.2(3) . . . . ?
N3 C21 C22 C23 179.76(16) . . . . ?
C26 C21 C22 C27 179.21(17) . . . . ?
N3 C21 C22 C27 1.2(3) . . . . ?
C21 C22 C23 C24 2.3(3) . . . . ?
C27 C22 C23 C24 -179.08(18) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
C24 C25 C26 C21 1.4(3) . . . . ?
C24 C25 C26 C30 -178.35(17) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
N3 C21 C26 C25 178.36(15) . . . . ?
C22 C21 C26 C30 -179.88(17) . . . . ?
N3 C21 C26 C30 -1.9(3) . . . . ?
C21 C22 C27 C28 -135.69(19) . . . . ?
C23 C22 C27 C28 45.8(3) . . . . ?
C21 C22 C27 C29 98.4(2) . . . . ?
C23 C22 C27 C29 -80.1(2) . . . . ?
C25 C26 C30 C32 59.9(2) . . . . ?
C21 C26 C30 C32 -119.8(2) . . . . ?
C25 C26 C30 C31 -64.3(2) . . . . ?
C21 C26 C30 C31 116.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.15
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.060



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 544 182 ' '
2 0.000 0.500 0.500 544 182 ' '
_platon_squeeze_details          
;
Solvent molecules THF and dichloromethane can be located in the elctron density map
but they are disordered and could not be refine well.
Coordinates are:
O1T 1 0.352257 0.087352 0.158853 41.00000 0.05085
C2T 1 0.269779 0.123564 0.120598 41.00000 0.08673
AFIX 23
H2T1 2 0.232359 0.070915 0.120786 41.00000 -1.20000
H2T2 2 0.254936 0.145273 0.065909 41.00000 -1.20000
AFIX 0
C3T 1 0.272238 0.211959 0.171980 41.00000 0.08966
AFIX 23
H3T1 2 0.265810 0.275771 0.142428 41.00000 -1.20000
H3T2 2 0.227912 0.206607 0.186838 41.00000 -1.20000
AFIX 0
C4T 1 0.343032 0.213924 0.238858 41.00000 0.08299
AFIX 23
H4T1 2 0.336634 0.180167 0.282447 41.00000 -1.20000
H4T2 2 0.359176 0.284872 0.254354 41.00000 -1.20000
AFIX 0
C5T 1 0.402207 0.163393 0.224278 41.00000 0.05429
AFIX 23
H5T1 2 0.440382 0.127936 0.271745 41.00000 -1.20000
H5T2 2 0.431166 0.211075 0.205817 41.00000 -1.20000
O1S 1 0.330886 0.061235 0.163749 -41.00000 0.03223
C2S 1 0.274889 0.124438 0.099032 -41.00000 0.04566
AFIX 23
H2S1 2 0.219513 0.118824 0.091701 -41.00000 -1.20000
H2S2 2 0.278141 0.113980 0.048712 -41.00000 -1.20000
AFIX 0
C3S 1 0.316210 0.219790 0.141874 -41.00000 0.19784
AFIX 23
H3S1 2 0.342978 0.249616 0.111818 -41.00000 -1.20000
H3S2 2 0.274450 0.268063 0.138281 -41.00000 -1.20000
AFIX 0
C4S 1 0.373585 0.216642 0.223134 -41.00000 0.09773
AFIX 23
H4S1 2 0.355223 0.255423 0.256852 -41.00000 -1.20000
H4S2 2 0.425419 0.243441 0.229933 -41.00000 -1.20000
AFIX 0
C5S 1 0.378097 0.107653 0.240637 -41.00000 0.03819
AFIX 23
H5S1 2 0.433506 0.083495 0.263089 -41.00000 -1.20000
H5S2 2 0.355408 0.092393 0.277885 -41.00000 -1.20000
C1S 1 0.028948 0.908157 0.157634 11.00000 0.09700
CL3 5 0.080821 0.904658 0.099890 31.00000 0.05965
CL4 5 -0.016942 0.794546 0.149579 31.00000 0.19499
CL3X 5 0.079620 0.799551 0.121687 -31.00000 0.10872
CL4X 5 -0.033247 0.892183 0.094021 -31.00000 0.47399
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C32H46BCl2F4FeN4_150K
_database_code_depnum_ccdc_archive 'CCDC 927792'
_audit_update_record             
;
2013-03-05 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#TrackingRef '18285_web_deposit_cif_file_0_HilanKaplan_1362522632.3-combinedcifs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 Cl2 Fe N4, B F4'
_chemical_formula_sum            'C32 H46 B Cl2 F4 Fe N4'
_chemical_formula_weight         700.29

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 2(1)/c'

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

_cell_length_a                   18.8421(7)
_cell_length_b                   13.3315(5)
_cell_length_c                   18.9846(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.841(2)
_cell_angle_gamma                90.00
_cell_volume                     4292.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9247
_cell_measurement_theta_min      4.21
_cell_measurement_theta_max      65.35

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1468
_exptl_absorpt_coefficient_mu    4.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4803
_exptl_absorpt_correction_T_max  0.6732
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\uS'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7441
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         66.40
_reflns_number_total             7441
_reflns_number_gt                6403
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.9598P] 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       na
_refine_ls_number_reflns         7441
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.222501(17) 0.73568(2) 0.453824(16) 0.03073(10) Uani 1 1 d . . .
Cl1 Cl 0.1546(2) 0.59794(10) 0.4565(4) 0.0465(7) Uani 0.764(17) 1 d PD A 1
Cl2 Cl 0.1933(3) 0.7684(5) 0.33346(12) 0.0511(8) Uani 0.764(17) 1 d PD A 1
Cl1X Cl 0.1401(4) 0.6052(6) 0.4217(11) 0.0465(19) Uani 0.236(17) 1 d PD A 2
Cl2X Cl 0.2139(6) 0.8037(11) 0.3406(4) 0.0412(16) Uani 0.236(17) 1 d PD A 2
N1 N 0.32947(9) 0.68357(12) 0.60909(8) 0.0320(4) Uani 1 1 d . . .
N2 N 0.22998(9) 0.79358(12) 0.60105(8) 0.0300(3) Uani 1 1 d . . .
N3 N 0.33185(9) 0.67010(12) 0.49127(8) 0.0303(3) Uani 1 1 d . A .
N4 N 0.16022(9) 0.84919(12) 0.47694(9) 0.0308(3) Uani 1 1 d . A .
C1 C 0.26589(11) 0.73933(14) 0.56761(11) 0.0301(4) Uani 1 1 d . A .
C2 C 0.36329(12) 0.67547(18) 0.69569(11) 0.0405(5) Uani 1 1 d . A .
H2A H 0.4057 0.7256 0.7205 0.049 Uiso 1 1 calc R . .
H2B H 0.3858 0.6078 0.7128 0.049 Uiso 1 1 calc R . .
C3 C 0.29723(13) 0.69432(18) 0.71903(12) 0.0426(5) Uani 1 1 d . . .
H3A H 0.3190 0.6951 0.7768 0.051 Uiso 1 1 calc R A .
H3B H 0.2586 0.6388 0.6994 0.051 Uiso 1 1 calc R . .
C4 C 0.25557(12) 0.79287(17) 0.68689(11) 0.0381(5) Uani 1 1 d . A .
H4A H 0.2093 0.7997 0.6983 0.046 Uiso 1 1 calc R . .
H4B H 0.2918 0.8497 0.7116 0.046 Uiso 1 1 calc R . .
C5 C 0.17199(11) 0.85680(15) 0.54889(11) 0.0307(4) Uani 1 1 d . A .
C6 C 0.13175(13) 0.92583(17) 0.58101(12) 0.0421(5) Uani 1 1 d . . .
H6A H 0.0973 0.9713 0.5397 0.063 Uiso 1 1 calc R A .
H6B H 0.1712 0.9650 0.6239 0.063 Uiso 1 1 calc R . .
H6C H 0.1001 0.8868 0.6007 0.063 Uiso 1 1 calc R . .
C7 C 0.10031(11) 0.90941(15) 0.41689(11) 0.0338(4) Uani 1 1 d . . .
C8 C 0.02175(12) 0.87718(16) 0.38475(11) 0.0371(4) Uani 1 1 d . A .
C9 C -0.03383(13) 0.93590(18) 0.32598(13) 0.0453(5) Uani 1 1 d . . .
H9 H -0.0876 0.9159 0.3033 0.054 Uiso 1 1 calc R A .
C10 C -0.01294(14) 1.0223(2) 0.29990(14) 0.0521(6) Uani 1 1 d . A .
H10 H -0.0521 1.0617 0.2603 0.063 Uiso 1 1 calc R . .
C11 C 0.06487(14) 1.05122(19) 0.33145(14) 0.0509(6) Uani 1 1 d . . .
H11 H 0.0789 1.1103 0.3125 0.061 Uiso 1 1 calc R A .
C12 C 0.12374(13) 0.99602(17) 0.39060(12) 0.0420(5) Uani 1 1 d . A .
C13 C -0.00524(13) 0.78142(17) 0.40984(13) 0.0427(5) Uani 1 1 d . . .
H13 H 0.0420 0.7488 0.4520 0.051 Uiso 1 1 calc R A .
C14 C -0.06443(14) 0.8042(2) 0.44269(15) 0.0525(6) Uani 1 1 d . A .
H14A H -0.0410 0.8516 0.4863 0.079 Uiso 1 1 calc R . .
H14B H -0.0782 0.7420 0.4613 0.079 Uiso 1 1 calc R . .
H14C H -0.1121 0.8338 0.4016 0.079 Uiso 1 1 calc R . .
C15 C -0.04032(17) 0.7090(2) 0.34105(16) 0.0623(7) Uani 1 1 d . A .
H15A H -0.0012 0.6946 0.3214 0.093 Uiso 1 1 calc R . .
H15B H -0.0871 0.7393 0.2993 0.093 Uiso 1 1 calc R . .
H15C H -0.0552 0.6465 0.3583 0.093 Uiso 1 1 calc R . .
C16 C 0.20787(13) 1.03433(18) 0.42532(14) 0.0486(6) Uani 1 1 d . . .
H16 H 0.2430 0.9797 0.4583 0.058 Uiso 1 1 calc R A .
C17 C 0.21664(17) 1.1244(2) 0.47807(19) 0.0683(7) Uani 1 1 d . A .
H17A H 0.1997 1.1057 0.5183 0.102 Uiso 1 1 calc R . .
H17B H 0.1839 1.1797 0.4466 0.102 Uiso 1 1 calc R . .
H17C H 0.2720 1.1455 0.5031 0.102 Uiso 1 1 calc R . .
C18 C 0.23439(16) 1.0612(2) 0.36226(18) 0.0688(8) Uani 1 1 d . A .
H18A H 0.2287 1.0025 0.3292 0.103 Uiso 1 1 calc R . .
H18B H 0.2898 1.0822 0.3871 0.103 Uiso 1 1 calc R . .
H18C H 0.2017 1.1161 0.3301 0.103 Uiso 1 1 calc R . .
C19 C 0.36677(11) 0.64810(14) 0.56465(10) 0.0311(4) Uani 1 1 d . A .
C20 C 0.43996(13) 0.58932(18) 0.60478(12) 0.0442(5) Uani 1 1 d . . .
H20A H 0.4278 0.5255 0.6227 0.066 Uiso 1 1 calc R A .
H20B H 0.4775 0.6272 0.6498 0.066 Uiso 1 1 calc R . .
H20C H 0.4631 0.5762 0.5684 0.066 Uiso 1 1 calc R . .
C21 C 0.37062(11) 0.65141(15) 0.44132(10) 0.0321(4) Uani 1 1 d . . .
C22 C 0.41928(12) 0.72773(16) 0.43662(12) 0.0368(4) Uani 1 1 d . A .
C23 C 0.45706(13) 0.71075(18) 0.38864(12) 0.0422(5) Uani 1 1 d . . .
H23 H 0.4918 0.7602 0.3853 0.051 Uiso 1 1 calc R A .
C24 C 0.44474(13) 0.62357(18) 0.34623(11) 0.0427(5) Uani 1 1 d . A .
H24 H 0.4707 0.6135 0.3137 0.051 Uiso 1 1 calc R . .
C25 C 0.39484(12) 0.55050(17) 0.35061(11) 0.0410(5) Uani 1 1 d . . .
H25 H 0.3864 0.4912 0.3203 0.049 Uiso 1 1 calc R A .
C26 C 0.35643(11) 0.56196(16) 0.39874(10) 0.0351(4) Uani 1 1 d . A .
C27 C 0.43209(13) 0.82508(17) 0.48211(13) 0.0427(5) Uani 1 1 d . . .
H27 H 0.3910 0.8285 0.5021 0.051 Uiso 1 1 calc R A .
C28 C 0.42157(14) 0.91651(18) 0.43121(14) 0.0489(5) Uani 1 1 d . A .
H28A H 0.3704 0.9129 0.3852 0.073 Uiso 1 1 calc R . .
H28B H 0.4638 0.9186 0.4143 0.073 Uiso 1 1 calc R . .
H28C H 0.4237 0.9772 0.4612 0.073 Uiso 1 1 calc R . .
C29 C 0.51136(17) 0.8260(2) 0.55220(14) 0.0609(7) Uani 1 1 d . A .
H29A H 0.5179 0.8891 0.5808 0.091 Uiso 1 1 calc R . .
H29B H 0.5531 0.8198 0.5348 0.091 Uiso 1 1 calc R . .
H29C H 0.5147 0.7696 0.5866 0.091 Uiso 1 1 calc R . .
C30 C 0.30410(13) 0.48006(17) 0.40440(13) 0.0430(5) Uani 1 1 d . . .
H30 H 0.2835 0.5022 0.4423 0.052 Uiso 1 1 calc R A .
C31 C 0.23355(15) 0.4629(2) 0.32512(16) 0.0667(8) Uani 1 1 d . A .
H31A H 0.2042 0.5257 0.3069 0.100 Uiso 1 1 calc R . .
H31B H 0.1989 0.4117 0.3306 0.100 Uiso 1 1 calc R . .
H31C H 0.2523 0.4402 0.2871 0.100 Uiso 1 1 calc R . .
C32 C 0.34960(16) 0.38209(19) 0.43481(17) 0.0601(7) Uani 1 1 d . A .
H32A H 0.3951 0.3944 0.4852 0.090 Uiso 1 1 calc R . .
H32B H 0.3679 0.3570 0.3971 0.090 Uiso 1 1 calc R . .
H32C H 0.3149 0.3322 0.4417 0.090 Uiso 1 1 calc R . .
B1 B 0.39065(17) -0.0058(2) 0.64752(15) 0.0504(7) Uani 1 1 d . . .
F1 F 0.44856(10) 0.03573(13) 0.71261(8) 0.0751(5) Uani 1 1 d . . .
F2 F 0.31761(10) 0.01087(15) 0.64862(10) 0.0792(5) Uani 1 1 d . . .
F3 F 0.39085(9) 0.03432(15) 0.58126(8) 0.0757(5) Uani 1 1 d . . .
F4 F 0.40146(11) -0.10909(13) 0.64897(10) 0.0767(5) 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 C1 1.9488(18) . ?
Fe1 N3 2.0586(15) . ?
Fe1 N4 2.0758(15) . ?
Fe1 Cl2 2.149(2) . ?
Fe1 Cl1X 2.232(5) . ?
Fe1 Cl1 2.2516(14) . ?
Fe1 Cl2X 2.273(7) . ?
N1 C1 1.336(2) . ?
N1 C19 1.395(2) . ?
N1 C2 1.486(2) . ?
N2 C1 1.326(3) . ?
N2 C5 1.394(2) . ?
N2 C4 1.484(2) . ?
N3 C19 1.289(2) . ?
N3 C21 1.449(2) . ?
N4 C5 1.289(2) . ?
N4 C7 1.448(2) . ?
C2 C3 1.513(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.482(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.400(3) . ?
C7 C12 1.403(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.525(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 C16 1.516(3) . ?
C13 C15 1.524(3) . ?
C13 C14 1.527(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.525(4) . ?
C16 C18 1.527(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.477(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.398(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.519(3) . ?
C23 C24 1.375(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 H25 0.9500 . ?
C26 C30 1.506(3) . ?
C27 C29 1.506(3) . ?
C27 C28 1.514(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.530(3) . ?
C30 C32 1.530(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 F1 1.360(3) . ?
B1 F3 1.369(3) . ?
B1 F4 1.390(4) . ?
B1 F2 1.403(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 N3 75.80(7) . . ?
C1 Fe1 N4 75.53(7) . . ?
N3 Fe1 N4 144.06(6) . . ?
C1 Fe1 Cl2 164.3(2) . . ?
N3 Fe1 Cl2 101.98(8) . . ?
N4 Fe1 Cl2 99.80(8) . . ?
C1 Fe1 Cl1X 103.2(5) . . ?
N3 Fe1 Cl1X 103.6(2) . . ?
N4 Fe1 Cl1X 103.65(13) . . ?
Cl2 Fe1 Cl1X 92.4(3) . . ?
C1 Fe1 Cl1 87.90(18) . . ?
N3 Fe1 Cl1 98.00(9) . . ?
N4 Fe1 Cl1 102.15(6) . . ?
Cl2 Fe1 Cl1 107.74(6) . . ?
Cl1X Fe1 Cl1 15.4(3) . . ?
C1 Fe1 Cl2X 149.4(4) . . ?
N3 Fe1 Cl2X 98.26(17) . . ?
N4 Fe1 Cl2X 95.5(2) . . ?
Cl2 Fe1 Cl2X 14.9(2) . . ?
Cl1X Fe1 Cl2X 107.33(18) . . ?
Cl1 Fe1 Cl2X 122.7(3) . . ?
C1 N1 C19 113.00(15) . . ?
C1 N1 C2 122.31(16) . . ?
C19 N1 C2 123.94(15) . . ?
C1 N2 C5 113.29(15) . . ?
C1 N2 C4 122.19(16) . . ?
C5 N2 C4 124.25(15) . . ?
C19 N3 C21 120.20(16) . . ?
C19 N3 Fe1 115.62(13) . . ?
C21 N3 Fe1 124.15(11) . . ?
C5 N4 C7 120.38(16) . . ?
C5 N4 Fe1 115.43(13) . . ?
C7 N4 Fe1 123.80(12) . . ?
N2 C1 N1 122.33(16) . . ?
N2 C1 Fe1 119.29(13) . . ?
N1 C1 Fe1 118.33(13) . . ?
N1 C2 C3 107.53(16) . . ?
N1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C2 C3 C4 111.95(18) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C3 108.11(16) . . ?
N2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N4 C5 N2 115.15(16) . . ?
N4 C5 C6 127.04(18) . . ?
N2 C5 C6 117.81(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 122.28(18) . . ?
C8 C7 N4 119.09(18) . . ?
C12 C7 N4 118.57(18) . . ?
C9 C8 C7 117.4(2) . . ?
C9 C8 C13 118.98(19) . . ?
C7 C8 C13 123.62(18) . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.7(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 117.2(2) . . ?
C11 C12 C16 119.1(2) . . ?
C7 C12 C16 123.65(18) . . ?
C15 C13 C8 110.0(2) . . ?
C15 C13 C14 110.8(2) . . ?
C8 C13 C14 111.29(18) . . ?
C15 C13 H13 108.2 . . ?
C8 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.1(2) . . ?
C12 C16 C18 112.1(2) . . ?
C17 C16 C18 110.6(2) . . ?
C12 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C18 C16 H16 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 N1 114.98(16) . . ?
N3 C19 C20 126.90(18) . . ?
N1 C19 C20 118.12(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 123.27(18) . . ?
C22 C21 N3 116.64(17) . . ?
C26 C21 N3 120.05(18) . . ?
C23 C22 C21 117.3(2) . . ?
C23 C22 C27 120.6(2) . . ?
C21 C22 C27 122.11(18) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 116.6(2) . . ?
C25 C26 C30 120.56(19) . . ?
C21 C26 C30 122.87(18) . . ?
C29 C27 C28 111.2(2) . . ?
C29 C27 C22 111.07(19) . . ?
C28 C27 C22 112.39(18) . . ?
C29 C27 H27 107.3 . . ?
C28 C27 H27 107.3 . . ?
C22 C27 H27 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31 110.7(2) . . ?
C26 C30 C32 111.66(19) . . ?
C31 C30 C32 110.3(2) . . ?
C26 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 B1 F3 110.7(2) . . ?
F1 B1 F4 109.4(2) . . ?
F3 B1 F4 110.3(2) . . ?
F1 B1 F2 109.0(2) . . ?
F3 B1 F2 110.3(2) . . ?
F4 B1 F2 107.0(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
C1 Fe1 N3 C19 11.55(15) . . . . ?
N4 Fe1 N3 C19 49.5(2) . . . . ?
Cl2 Fe1 N3 C19 175.6(2) . . . . ?
Cl1X Fe1 N3 C19 -88.9(5) . . . . ?
Cl1 Fe1 N3 C19 -74.2(2) . . . . ?
Cl2X Fe1 N3 C19 160.9(4) . . . . ?
C1 Fe1 N3 C21 -166.45(17) . . . . ?
N4 Fe1 N3 C21 -128.46(15) . . . . ?
Cl2 Fe1 N3 C21 -2.4(3) . . . . ?
Cl1X Fe1 N3 C21 93.1(5) . . . . ?
Cl1 Fe1 N3 C21 107.8(2) . . . . ?
Cl2X Fe1 N3 C21 -17.1(4) . . . . ?
C1 Fe1 N4 C5 -8.56(14) . . . . ?
N3 Fe1 N4 C5 -46.61(19) . . . . ?
Cl2 Fe1 N4 C5 -173.3(2) . . . . ?
Cl1X Fe1 N4 C5 91.8(5) . . . . ?
Cl1 Fe1 N4 C5 76.0(2) . . . . ?
Cl2X Fe1 N4 C5 -158.8(4) . . . . ?
C1 Fe1 N4 C7 178.54(17) . . . . ?
N3 Fe1 N4 C7 140.50(14) . . . . ?
Cl2 Fe1 N4 C7 13.8(2) . . . . ?
Cl1X Fe1 N4 C7 -81.1(6) . . . . ?
Cl1 Fe1 N4 C7 -96.9(2) . . . . ?
Cl2X Fe1 N4 C7 28.3(4) . . . . ?
C5 N2 C1 N1 171.58(18) . . . . ?
C4 N2 C1 N1 -2.8(3) . . . . ?
C5 N2 C1 Fe1 -11.0(2) . . . . ?
C4 N2 C1 Fe1 174.57(14) . . . . ?
C19 N1 C1 N2 -168.47(18) . . . . ?
C2 N1 C1 N2 2.0(3) . . . . ?
C19 N1 C1 Fe1 14.1(2) . . . . ?
C2 N1 C1 Fe1 -175.39(15) . . . . ?
N3 Fe1 C1 N2 168.69(17) . . . . ?
N4 Fe1 C1 N2 10.60(15) . . . . ?
Cl2 Fe1 C1 N2 85.0(3) . . . . ?
Cl1X Fe1 C1 N2 -90.3(2) . . . . ?
Cl1 Fe1 C1 N2 -92.51(16) . . . . ?
Cl2X Fe1 C1 N2 86.6(3) . . . . ?
N3 Fe1 C1 N1 -13.83(15) . . . . ?
N4 Fe1 C1 N1 -171.92(17) . . . . ?
Cl2 Fe1 C1 N1 -97.5(3) . . . . ?
Cl1X Fe1 C1 N1 87.1(2) . . . . ?
Cl1 Fe1 C1 N1 84.97(16) . . . . ?
Cl2X Fe1 C1 N1 -96.0(3) . . . . ?
C1 N1 C2 C3 26.5(3) . . . . ?
C19 N1 C2 C3 -164.09(19) . . . . ?
N1 C2 C3 C4 -54.1(2) . . . . ?
C1 N2 C4 C3 -25.1(3) . . . . ?
C5 N2 C4 C3 161.17(18) . . . . ?
C2 C3 C4 N2 53.7(2) . . . . ?
C7 N4 C5 N2 178.69(16) . . . . ?
Fe1 N4 C5 N2 5.5(2) . . . . ?
C7 N4 C5 C6 -2.4(3) . . . . ?
Fe1 N4 C5 C6 -175.56(17) . . . . ?
C1 N2 C5 N4 3.0(2) . . . . ?
C4 N2 C5 N4 177.26(18) . . . . ?
C1 N2 C5 C6 -176.01(18) . . . . ?
C4 N2 C5 C6 -1.8(3) . . . . ?
C5 N4 C7 C8 -82.5(2) . . . . ?
Fe1 N4 C7 C8 90.1(2) . . . . ?
C5 N4 C7 C12 100.3(2) . . . . ?
Fe1 N4 C7 C12 -87.2(2) . . . . ?
C12 C7 C8 C9 -1.4(3) . . . . ?
N4 C7 C8 C9 -178.60(18) . . . . ?
C12 C7 C8 C13 177.65(19) . . . . ?
N4 C7 C8 C13 0.5(3) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C13 C8 C9 C10 -178.9(2) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C10 C11 C12 C16 -177.4(2) . . . . ?
C8 C7 C12 C11 1.4(3) . . . . ?
N4 C7 C12 C11 178.58(19) . . . . ?
C8 C7 C12 C16 178.5(2) . . . . ?
N4 C7 C12 C16 -4.3(3) . . . . ?
C9 C8 C13 C15 61.7(3) . . . . ?
C7 C8 C13 C15 -117.4(2) . . . . ?
C9 C8 C13 C14 -61.5(3) . . . . ?
C7 C8 C13 C14 119.5(2) . . . . ?
C11 C12 C16 C17 73.5(3) . . . . ?
C7 C12 C16 C17 -103.6(3) . . . . ?
C11 C12 C16 C18 -50.0(3) . . . . ?
C7 C12 C16 C18 132.9(2) . . . . ?
C21 N3 C19 N1 170.37(17) . . . . ?
Fe1 N3 C19 N1 -7.7(2) . . . . ?
C21 N3 C19 C20 -10.5(3) . . . . ?
Fe1 N3 C19 C20 171.42(17) . . . . ?
C1 N1 C19 N3 -3.5(3) . . . . ?
C2 N1 C19 N3 -173.85(18) . . . . ?
C1 N1 C19 C20 177.24(18) . . . . ?
C2 N1 C19 C20 6.9(3) . . . . ?
C19 N3 C21 C22 -87.7(2) . . . . ?
Fe1 N3 C21 C22 90.20(19) . . . . ?
C19 N3 C21 C26 94.4(2) . . . . ?
Fe1 N3 C21 C26 -87.7(2) . . . . ?
C26 C21 C22 C23 -2.2(3) . . . . ?
N3 C21 C22 C23 -179.99(17) . . . . ?
C26 C21 C22 C27 178.54(18) . . . . ?
N3 C21 C22 C27 0.7(3) . . . . ?
C21 C22 C23 C24 1.8(3) . . . . ?
C27 C22 C23 C24 -178.88(19) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C21 0.6(3) . . . . ?
C24 C25 C26 C30 -178.23(18) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
N3 C21 C26 C25 178.70(16) . . . . ?
C22 C21 C26 C30 179.81(18) . . . . ?
N3 C21 C26 C30 -2.5(3) . . . . ?
C23 C22 C27 C29 -75.8(3) . . . . ?
C21 C22 C27 C29 103.4(2) . . . . ?
C23 C22 C27 C28 49.4(3) . . . . ?
C21 C22 C27 C28 -131.3(2) . . . . ?
C25 C26 C30 C31 -63.2(3) . . . . ?
C21 C26 C30 C31 118.0(2) . . . . ?
C25 C26 C30 C32 60.1(3) . . . . ?
C21 C26 C30 C32 -118.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        66.40
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.043

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 574 168 ' '
2 0.000 0.500 0.500 574 168 ' '
_platon_squeeze_details          
;
Solvent molecules THF and dichloromethane can be located in the elctron density map
but they are disordered and could not be refine well.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C32H46BCl2F4FeN4_200K
_database_code_depnum_ccdc_archive 'CCDC 927793'
_audit_update_record             
;
2013-03-05 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#TrackingRef '18285_web_deposit_cif_file_0_HilanKaplan_1362522632.3-combinedcifs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 Cl2 Fe N4, B F4'
_chemical_formula_sum            'C32 H46 B Cl2 F4 Fe N4'
_chemical_formula_weight         700.29

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 2(1)/c'

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

_cell_length_a                   19.0241(11)
_cell_length_b                   13.3780(9)
_cell_length_c                   19.0251(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.142(3)
_cell_angle_gamma                90.00
_cell_volume                     4346.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6752
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      22.69

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1468
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9139
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10806
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         28.37
_reflns_number_total             10806
_reflns_number_gt                5976
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0723P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       na
_refine_ls_number_reflns         10806
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1419
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_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 0.221854(19) 0.73605(3) 0.451577(18) 0.03617(12) Uani 1 1 d . . .
Cl1 Cl 0.1553(6) 0.6007(5) 0.4562(9) 0.0563(15) Uani 0.51(3) 1 d PD A 1
Cl2 Cl 0.1946(7) 0.7691(12) 0.3337(4) 0.0634(18) Uani 0.51(3) 1 d PD A 1
Cl1X Cl 0.1435(4) 0.6045(7) 0.4264(10) 0.0636(17) Uani 0.49(3) 1 d PD A 2
Cl2X Cl 0.2121(7) 0.8006(11) 0.3397(5) 0.0586(16) Uani 0.49(3) 1 d PD A 2
N1 N 0.33168(10) 0.68846(14) 0.60935(10) 0.0349(4) Uani 1 1 d . . .
N2 N 0.23190(11) 0.79567(14) 0.60108(10) 0.0337(4) Uani 1 1 d . . .
N3 N 0.33269(10) 0.66978(14) 0.49128(10) 0.0338(4) Uani 1 1 d . A .
N4 N 0.15959(10) 0.84995(14) 0.47665(10) 0.0350(4) Uani 1 1 d . A .
C1 C 0.26792(13) 0.74297(17) 0.56751(13) 0.0328(5) Uani 1 1 d . A .
C2 C 0.36557(15) 0.6805(2) 0.69586(13) 0.0449(6) Uani 1 1 d . A .
H2A H 0.4073 0.7311 0.7206 0.054 Uiso 1 1 calc R . .
H2B H 0.3886 0.6134 0.7131 0.054 Uiso 1 1 calc R . .
C3 C 0.30071(15) 0.6979(2) 0.71926(14) 0.0476(7) Uani 1 1 d . . .
H3A H 0.3229 0.6991 0.7771 0.057 Uiso 1 1 calc R A .
H3B H 0.2630 0.6418 0.7000 0.057 Uiso 1 1 calc R . .
C4 C 0.25786(15) 0.7954(2) 0.68664(13) 0.0437(6) Uani 1 1 d . A .
H4A H 0.2121 0.8013 0.6981 0.052 Uiso 1 1 calc R . .
H4B H 0.2931 0.8528 0.7111 0.052 Uiso 1 1 calc R . .
C5 C 0.17360(12) 0.85844(17) 0.54903(13) 0.0330(5) Uani 1 1 d . A .
C6 C 0.13498(16) 0.9274(2) 0.58180(15) 0.0506(7) Uani 1 1 d . . .
H6A H 0.1008 0.9732 0.5408 0.076 Uiso 1 1 calc R A .
H6B H 0.1748 0.9659 0.6247 0.076 Uiso 1 1 calc R . .
H6C H 0.1037 0.8888 0.6017 0.076 Uiso 1 1 calc R . .
C7 C 0.09969(14) 0.91125(18) 0.41737(13) 0.0393(6) Uani 1 1 d . . .
C8 C 0.02206(14) 0.87943(19) 0.38482(14) 0.0416(6) Uani 1 1 d . A .
C9 C -0.03281(16) 0.9388(2) 0.32653(16) 0.0560(7) Uani 1 1 d . . .
H9 H -0.0861 0.9185 0.3029 0.067 Uiso 1 1 calc R A .
C10 C -0.01213(17) 1.0260(2) 0.30204(16) 0.0581(8) Uani 1 1 d . A .
H10 H -0.0509 1.0659 0.2627 0.070 Uiso 1 1 calc R . .
C11 C 0.06418(17) 1.0547(2) 0.33455(16) 0.0588(8) Uani 1 1 d . . .
H11 H 0.0779 1.1148 0.3171 0.071 Uiso 1 1 calc R A .
C12 C 0.12335(16) 0.9986(2) 0.39296(15) 0.0486(6) Uani 1 1 d . A .
C13 C -0.00470(15) 0.7836(2) 0.40859(16) 0.0501(7) Uani 1 1 d . . .
H13 H 0.0424 0.7501 0.4499 0.060 Uiso 1 1 calc R A .
C14 C -0.06204(17) 0.8050(2) 0.4428(2) 0.0642(8) Uani 1 1 d . A .
H14A H -0.0384 0.8523 0.4863 0.096 Uiso 1 1 calc R . .
H14B H -0.0745 0.7426 0.4618 0.096 Uiso 1 1 calc R . .
H14C H -0.1101 0.8339 0.4022 0.096 Uiso 1 1 calc R . .
C15 C -0.0410(2) 0.7127(2) 0.3384(2) 0.0781(10) Uani 1 1 d . A .
H15A H -0.0026 0.6982 0.3185 0.117 Uiso 1 1 calc R . .
H15B H -0.0872 0.7442 0.2971 0.117 Uiso 1 1 calc R . .
H15C H -0.0564 0.6503 0.3548 0.117 Uiso 1 1 calc R . .
C16 C 0.20658(16) 1.0361(2) 0.42860(17) 0.0564(7) Uani 1 1 d . . .
H16 H 0.2415 0.9810 0.4607 0.068 Uiso 1 1 calc R A .
C17 C 0.2164(2) 1.1254(3) 0.4827(2) 0.0801(10) Uani 1 1 d . A .
H17A H 0.1995 1.1064 0.5226 0.120 Uiso 1 1 calc R . .
H17B H 0.1843 1.1813 0.4518 0.120 Uiso 1 1 calc R . .
H17C H 0.2715 1.1456 0.5081 0.120 Uiso 1 1 calc R . .
C18 C 0.23227(19) 1.0655(3) 0.3651(2) 0.0837(11) Uani 1 1 d . A .
H18A H 0.2270 1.0077 0.3315 0.126 Uiso 1 1 calc R . .
H18B H 0.2870 1.0874 0.3901 0.126 Uiso 1 1 calc R . .
H18C H 0.1992 1.1201 0.3334 0.126 Uiso 1 1 calc R . .
C19 C 0.36789(13) 0.65138(17) 0.56512(13) 0.0342(5) Uani 1 1 d . A .
C20 C 0.44306(15) 0.5965(2) 0.60687(15) 0.0542(7) Uani 1 1 d . . .
H20A H 0.4330 0.5314 0.6243 0.081 Uiso 1 1 calc R A .
H20B H 0.4784 0.6354 0.6524 0.081 Uiso 1 1 calc R . .
H20C H 0.4673 0.5866 0.5714 0.081 Uiso 1 1 calc R . .
C21 C 0.37159(13) 0.65041(19) 0.44253(13) 0.0374(6) Uani 1 1 d . . .
C22 C 0.42149(14) 0.7250(2) 0.43935(14) 0.0421(6) Uani 1 1 d . A .
C23 C 0.45894(15) 0.7083(2) 0.39211(15) 0.0479(7) Uani 1 1 d . . .
H23 H 0.4938 0.7575 0.3896 0.057 Uiso 1 1 calc R A .
C24 C 0.44657(16) 0.6218(2) 0.34886(15) 0.0509(7) Uani 1 1 d . A .
H24 H 0.4730 0.6112 0.3172 0.061 Uiso 1 1 calc R . .
C25 C 0.39567(15) 0.5511(2) 0.35191(14) 0.0476(7) Uani 1 1 d . . .
H25 H 0.3863 0.4927 0.3206 0.057 Uiso 1 1 calc R A .
C26 C 0.35694(13) 0.56194(19) 0.39962(13) 0.0391(6) Uani 1 1 d . A .
C27 C 0.43524(16) 0.8229(2) 0.48479(16) 0.0496(7) Uani 1 1 d . . .
H27 H 0.3974 0.8251 0.5082 0.060 Uiso 1 1 calc R A .
C28 C 0.41975(18) 0.9136(2) 0.43245(17) 0.0632(8) Uani 1 1 d . A .
H28A H 0.3683 0.9071 0.3875 0.095 Uiso 1 1 calc R . .
H28B H 0.4602 0.9184 0.4139 0.095 Uiso 1 1 calc R . .
H28C H 0.4207 0.9739 0.4621 0.095 Uiso 1 1 calc R . .
C29 C 0.5168(2) 0.8265(3) 0.55148(18) 0.0791(10) Uani 1 1 d . A .
H29A H 0.5238 0.8894 0.5803 0.119 Uiso 1 1 calc R . .
H29B H 0.5554 0.8224 0.5305 0.119 Uiso 1 1 calc R . .
H29C H 0.5240 0.7701 0.5869 0.119 Uiso 1 1 calc R . .
C30 C 0.30354(15) 0.4822(2) 0.40338(16) 0.0519(7) Uani 1 1 d . . .
H30 H 0.2820 0.5053 0.4400 0.062 Uiso 1 1 calc R A .
C31 C 0.23507(18) 0.4641(3) 0.32392(19) 0.0819(11) Uani 1 1 d . A .
H31A H 0.2053 0.5262 0.3050 0.123 Uiso 1 1 calc R . .
H31B H 0.2009 0.4124 0.3287 0.123 Uiso 1 1 calc R . .
H31C H 0.2548 0.4419 0.2868 0.123 Uiso 1 1 calc R . .
C32 C 0.3479(2) 0.3845(2) 0.4356(2) 0.0786(10) Uani 1 1 d . A .
H32A H 0.3932 0.3974 0.4859 0.118 Uiso 1 1 calc R . .
H32B H 0.3659 0.3574 0.3984 0.118 Uiso 1 1 calc R . .
H32C H 0.3131 0.3362 0.4431 0.118 Uiso 1 1 calc R . .
B1 B 0.3936(2) -0.0029(3) 0.6489(2) 0.0630(10) Uani 1 1 d . . .
F1 F 0.45105(14) 0.03630(19) 0.71322(12) 0.1141(8) Uani 1 1 d . . .
F2 F 0.32286(14) 0.0120(2) 0.65126(14) 0.1115(8) Uani 1 1 d . . .
F3 F 0.39389(12) 0.03898(19) 0.58384(12) 0.1063(8) Uani 1 1 d . . .
F4 F 0.40518(16) -0.10462(19) 0.64952(15) 0.1160(8) 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 C1 1.984(2) . ?
Fe1 N3 2.0974(18) . ?
Fe1 N4 2.1096(18) . ?
Fe1 Cl2 2.113(8) . ?
Fe1 Cl1X 2.218(7) . ?
Fe1 Cl2X 2.227(8) . ?
Fe1 Cl1 2.234(6) . ?
N1 C1 1.336(3) . ?
N1 C19 1.392(3) . ?
N1 C2 1.484(3) . ?
N2 C1 1.327(3) . ?
N2 C5 1.396(3) . ?
N2 C4 1.478(3) . ?
N3 C19 1.286(3) . ?
N3 C21 1.442(3) . ?
N4 C5 1.287(3) . ?
N4 C7 1.453(3) . ?
C2 C3 1.503(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.519(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.477(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.393(3) . ?
C7 C12 1.403(4) . ?
C8 C9 1.389(4) . ?
C8 C13 1.520(4) . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.359(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(4) . ?
C11 H11 0.9500 . ?
C12 C16 1.507(4) . ?
C13 C14 1.523(4) . ?
C13 C15 1.531(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.533(4) . ?
C16 C18 1.541(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.488(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.395(3) . ?
C21 C22 1.397(4) . ?
C22 C23 1.389(3) . ?
C22 C27 1.527(4) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(4) . ?
C25 H25 0.9500 . ?
C26 C30 1.496(4) . ?
C27 C29 1.512(4) . ?
C27 C28 1.513(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.519(4) . ?
C30 C32 1.530(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 F1 1.337(4) . ?
B1 F3 1.360(4) . ?
B1 F4 1.378(5) . ?
B1 F2 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 N3 74.80(8) . . ?
C1 Fe1 N4 74.45(8) . . ?
N3 Fe1 N4 143.07(7) . . ?
C1 Fe1 Cl2 162.0(5) . . ?
N3 Fe1 Cl2 102.0(3) . . ?
N4 Fe1 Cl2 100.9(3) . . ?
C1 Fe1 Cl1X 101.7(5) . . ?
N3 Fe1 Cl1X 102.5(2) . . ?
N4 Fe1 Cl1X 103.35(18) . . ?
Cl2 Fe1 Cl1X 96.27(16) . . ?
C1 Fe1 Cl2X 148.6(4) . . ?
N3 Fe1 Cl2X 99.0(2) . . ?
N4 Fe1 Cl2X 96.7(3) . . ?
Cl2 Fe1 Cl2X 13.4(2) . . ?
Cl1X Fe1 Cl2X 109.64(18) . . ?
C1 Fe1 Cl1 88.5(4) . . ?
N3 Fe1 Cl1 98.1(2) . . ?
N4 Fe1 Cl1 101.08(19) . . ?
Cl2 Fe1 Cl1 109.45(18) . . ?
Cl1X Fe1 Cl1 13.22(17) . . ?
Cl2X Fe1 Cl1 122.83(16) . . ?
C1 N1 C19 113.29(18) . . ?
C1 N1 C2 122.45(19) . . ?
C19 N1 C2 123.78(18) . . ?
C1 N2 C5 113.31(18) . . ?
C1 N2 C4 122.42(18) . . ?
C5 N2 C4 123.91(18) . . ?
C19 N3 C21 120.03(19) . . ?
C19 N3 Fe1 115.55(15) . . ?
C21 N3 Fe1 124.30(14) . . ?
C5 N4 C7 120.17(19) . . ?
C5 N4 Fe1 115.68(15) . . ?
C7 N4 Fe1 123.97(14) . . ?
N2 C1 N1 121.95(19) . . ?
N2 C1 Fe1 119.40(15) . . ?
N1 C1 Fe1 118.49(16) . . ?
N1 C2 C3 107.79(19) . . ?
N1 C2 H2A 110.1 . . ?
C3 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.5 . . ?
C2 C3 C4 112.0(2) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C3 108.08(19) . . ?
N2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N4 C5 N2 115.54(19) . . ?
N4 C5 C6 126.8(2) . . ?
N2 C5 C6 117.6(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 122.6(2) . . ?
C8 C7 N4 119.2(2) . . ?
C12 C7 N4 118.1(2) . . ?
C9 C8 C7 117.2(2) . . ?
C9 C8 C13 119.1(2) . . ?
C7 C8 C13 123.6(2) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 116.5(2) . . ?
C11 C12 C16 119.8(3) . . ?
C7 C12 C16 123.7(2) . . ?
C8 C13 C14 111.4(2) . . ?
C8 C13 C15 110.1(3) . . ?
C14 C13 C15 110.8(2) . . ?
C8 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.7(2) . . ?
C12 C16 C18 111.4(3) . . ?
C17 C16 C18 109.9(3) . . ?
C12 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 N1 115.71(19) . . ?
N3 C19 C20 126.4(2) . . ?
N1 C19 C20 117.92(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 123.1(2) . . ?
C26 C21 N3 120.1(2) . . ?
C22 C21 N3 116.8(2) . . ?
C23 C22 C21 117.7(2) . . ?
C23 C22 C27 119.7(2) . . ?
C21 C22 C27 122.6(2) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 122.4(2) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C25 116.0(2) . . ?
C21 C26 C30 122.8(2) . . ?
C25 C26 C30 121.2(2) . . ?
C29 C27 C28 110.9(2) . . ?
C29 C27 C22 111.0(2) . . ?
C28 C27 C22 112.3(2) . . ?
C29 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C22 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31 111.7(2) . . ?
C26 C30 C32 111.2(2) . . ?
C31 C30 C32 110.0(3) . . ?
C26 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 B1 F3 110.0(3) . . ?
F1 B1 F4 108.4(3) . . ?
F3 B1 F4 110.5(3) . . ?
F1 B1 F2 109.2(3) . . ?
F3 B1 F2 111.4(3) . . ?
F4 B1 F2 107.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 N3 C19 11.01(17) . . . . ?
N4 Fe1 N3 C19 45.5(2) . . . . ?
Cl2 Fe1 N3 C19 172.8(5) . . . . ?
Cl1X Fe1 N3 C19 -87.9(5) . . . . ?
Cl2X Fe1 N3 C19 159.5(4) . . . . ?
Cl1 Fe1 N3 C19 -75.3(4) . . . . ?
C1 Fe1 N3 C21 -165.1(2) . . . . ?
N4 Fe1 N3 C21 -130.60(18) . . . . ?
Cl2 Fe1 N3 C21 -3.4(5) . . . . ?
Cl1X Fe1 N3 C21 95.9(5) . . . . ?
Cl2X Fe1 N3 C21 -16.6(5) . . . . ?
Cl1 Fe1 N3 C21 108.6(4) . . . . ?
C1 Fe1 N4 C5 -8.40(17) . . . . ?
N3 Fe1 N4 C5 -43.0(2) . . . . ?
Cl2 Fe1 N4 C5 -170.5(5) . . . . ?
Cl1X Fe1 N4 C5 90.3(5) . . . . ?
Cl2X Fe1 N4 C5 -157.7(4) . . . . ?
Cl1 Fe1 N4 C5 76.9(4) . . . . ?
C1 Fe1 N4 C7 176.4(2) . . . . ?
N3 Fe1 N4 C7 141.85(17) . . . . ?
Cl2 Fe1 N4 C7 14.3(5) . . . . ?
Cl1X Fe1 N4 C7 -84.9(5) . . . . ?
Cl2X Fe1 N4 C7 27.2(4) . . . . ?
Cl1 Fe1 N4 C7 -98.2(4) . . . . ?
C5 N2 C1 N1 171.4(2) . . . . ?
C4 N2 C1 N1 -2.1(3) . . . . ?
C5 N2 C1 Fe1 -13.3(3) . . . . ?
C4 N2 C1 Fe1 173.21(17) . . . . ?
C19 N1 C1 N2 -170.6(2) . . . . ?
C2 N1 C1 N2 1.7(3) . . . . ?
C19 N1 C1 Fe1 14.1(3) . . . . ?
C2 N1 C1 Fe1 -173.60(17) . . . . ?
N3 Fe1 C1 N2 171.1(2) . . . . ?
N4 Fe1 C1 N2 11.76(17) . . . . ?
Cl2 Fe1 C1 N2 89.0(8) . . . . ?
Cl1X Fe1 C1 N2 -89.0(3) . . . . ?
Cl2X Fe1 C1 N2 88.9(5) . . . . ?
Cl1 Fe1 C1 N2 -90.2(2) . . . . ?
N3 Fe1 C1 N1 -13.49(17) . . . . ?
N4 Fe1 C1 N1 -172.8(2) . . . . ?
Cl2 Fe1 C1 N1 -95.5(8) . . . . ?
Cl1X Fe1 C1 N1 86.4(3) . . . . ?
Cl2X Fe1 C1 N1 -95.7(5) . . . . ?
Cl1 Fe1 C1 N1 85.3(2) . . . . ?
C1 N1 C2 C3 26.4(3) . . . . ?
C19 N1 C2 C3 -162.2(2) . . . . ?
N1 C2 C3 C4 -53.8(3) . . . . ?
C1 N2 C4 C3 -25.5(3) . . . . ?
C5 N2 C4 C3 161.8(2) . . . . ?
C2 C3 C4 N2 53.6(3) . . . . ?
C7 N4 C5 N2 179.6(2) . . . . ?
Fe1 N4 C5 N2 4.3(3) . . . . ?
C7 N4 C5 C6 -0.8(4) . . . . ?
Fe1 N4 C5 C6 -176.1(2) . . . . ?
C1 N2 C5 N4 5.3(3) . . . . ?
C4 N2 C5 N4 178.6(2) . . . . ?
C1 N2 C5 C6 -174.4(2) . . . . ?
C4 N2 C5 C6 -1.0(3) . . . . ?
C5 N4 C7 C8 -85.2(3) . . . . ?
Fe1 N4 C7 C8 89.8(2) . . . . ?
C5 N4 C7 C12 97.4(3) . . . . ?
Fe1 N4 C7 C12 -87.6(2) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
N4 C7 C8 C9 -177.9(2) . . . . ?
C12 C7 C8 C13 178.2(2) . . . . ?
N4 C7 C8 C13 0.9(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C13 C8 C9 C10 -179.5(3) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C10 C11 C12 C16 -178.0(3) . . . . ?
C8 C7 C12 C11 1.4(4) . . . . ?
N4 C7 C12 C11 178.7(2) . . . . ?
C8 C7 C12 C16 178.4(2) . . . . ?
N4 C7 C12 C16 -4.3(4) . . . . ?
C9 C8 C13 C14 -62.8(3) . . . . ?
C7 C8 C13 C14 118.4(3) . . . . ?
C9 C8 C13 C15 60.7(3) . . . . ?
C7 C8 C13 C15 -118.1(3) . . . . ?
C11 C12 C16 C17 72.6(3) . . . . ?
C7 C12 C16 C17 -104.3(3) . . . . ?
C11 C12 C16 C18 -50.1(4) . . . . ?
C7 C12 C16 C18 133.0(3) . . . . ?
C21 N3 C19 N1 169.1(2) . . . . ?
Fe1 N3 C19 N1 -7.2(3) . . . . ?
C21 N3 C19 C20 -9.8(4) . . . . ?
Fe1 N3 C19 C20 173.9(2) . . . . ?
C1 N1 C19 N3 -3.9(3) . . . . ?
C2 N1 C19 N3 -176.1(2) . . . . ?
C1 N1 C19 C20 175.1(2) . . . . ?
C2 N1 C19 C20 3.0(3) . . . . ?
C19 N3 C21 C26 97.6(3) . . . . ?
Fe1 N3 C21 C26 -86.4(2) . . . . ?
C19 N3 C21 C22 -84.2(3) . . . . ?
Fe1 N3 C21 C22 91.8(2) . . . . ?
C26 C21 C22 C23 -1.3(3) . . . . ?
N3 C21 C22 C23 -179.4(2) . . . . ?
C26 C21 C22 C27 178.2(2) . . . . ?
N3 C21 C22 C27 0.1(3) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C27 C22 C23 C24 -178.5(2) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 -2.0(4) . . . . ?
C22 C21 C26 C25 0.0(3) . . . . ?
N3 C21 C26 C25 178.06(19) . . . . ?
C22 C21 C26 C30 179.9(2) . . . . ?
N3 C21 C26 C30 -2.1(3) . . . . ?
C24 C25 C26 C21 1.6(3) . . . . ?
C24 C25 C26 C30 -178.2(2) . . . . ?
C23 C22 C27 C29 -71.4(3) . . . . ?
C21 C22 C27 C29 109.2(3) . . . . ?
C23 C22 C27 C28 53.5(3) . . . . ?
C21 C22 C27 C28 -125.9(3) . . . . ?
C21 C26 C30 C31 119.2(3) . . . . ?
C25 C26 C30 C31 -60.9(3) . . . . ?
C21 C26 C30 C32 -117.5(3) . . . . ?
C25 C26 C30 C32 62.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.054

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 601 179 ' '
2 0.000 0.500 0.500 601 179 ' '
_platon_squeeze_details          
;
Solvent molecules THF and dichloromethane can be located in the elctron density map
but they are disordered and could not be refine well.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C32H46BCl2F4FeN4_298K
_database_code_depnum_ccdc_archive 'CCDC 927794'
_audit_update_record             
;
2013-03-05 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
#TrackingRef '18285_web_deposit_cif_file_0_HilanKaplan_1362522632.3-combinedcifs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 Cl2 Fe N4, B F4'
_chemical_formula_sum            'C32 H46 B Cl2 F4 Fe N4'
_chemical_formula_weight         700.29

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 2(1)/c'

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

_cell_length_a                   19.2475(3)
_cell_length_b                   13.5333(2)
_cell_length_c                   19.2087(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.9130(10)
_cell_angle_gamma                90.00
_cell_volume                     4461.62(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6536
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      64.18

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1468
_exptl_absorpt_coefficient_mu    4.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5232
_exptl_absorpt_correction_T_max  0.6826
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2008). SADABS v2008/1. Bruker AXS Inc. Madison, WI USA.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\uS'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7616
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         66.38
_reflns_number_total             7616
_reflns_number_gt                4804
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0738P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       na
_refine_ls_number_reflns         7616
_refine_ls_number_parameters     425
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22184(2) 0.73723(4) 0.45075(2) 0.05394(16) Uani 1 1 d . . .
Cl1 Cl 0.14767(11) 0.60711(10) 0.4343(2) 0.0965(7) Uani 0.901(8) 1 d PD A 1
Cl2 Cl 0.20931(16) 0.7933(3) 0.33926(8) 0.0941(10) Uani 0.901(8) 1 d PD A 1
Cl1X Cl 0.1635(8) 0.6117(11) 0.4705(8) 0.061(4) Uiso 0.099(8) 1 d PD A 2
Cl2X Cl 0.1860(9) 0.7499(12) 0.3353(8) 0.075(4) Uiso 0.099(8) 1 d PD A 2
N1 N 0.33364(12) 0.69358(18) 0.61046(11) 0.0534(6) Uani 1 1 d . . .
N2 N 0.23431(13) 0.79849(18) 0.60098(11) 0.0518(6) Uani 1 1 d . . .
N3 N 0.33415(12) 0.67102(18) 0.49343(11) 0.0509(6) Uani 1 1 d . A .
N4 N 0.15878(12) 0.85164(18) 0.47587(11) 0.0526(6) Uani 1 1 d . A .
C1 C 0.27066(15) 0.7472(2) 0.56908(14) 0.0508(7) Uani 1 1 d . A .
C2 C 0.36818(18) 0.6870(3) 0.69750(14) 0.0699(9) Uani 1 1 d . A .
H2A H 0.4084 0.7367 0.7215 0.084 Uiso 1 1 calc R . .
H2B H 0.3913 0.6224 0.7151 0.084 Uiso 1 1 calc R . .
C3 C 0.30323(19) 0.7038(3) 0.71955(16) 0.0726(10) Uani 1 1 d . . .
H3A H 0.2671 0.6487 0.7009 0.087 Uiso 1 1 calc R A .
H3B H 0.3249 0.7056 0.7760 0.087 Uiso 1 1 calc R . .
C4 C 0.25959(18) 0.7982(3) 0.68644(15) 0.0662(9) Uani 1 1 d . A .
H4A H 0.2146 0.8023 0.6964 0.079 Uiso 1 1 calc R . .
H4B H 0.2930 0.8545 0.7107 0.079 Uiso 1 1 calc R . .
C5 C 0.17483(15) 0.8600(2) 0.54908(14) 0.0539(7) Uani 1 1 d . A .
C6 C 0.1377(2) 0.9288(3) 0.58114(18) 0.0775(10) Uani 1 1 d . . .
H6A H 0.0993 0.9674 0.5396 0.116 Uiso 1 1 calc R A .
H6B H 0.1765 0.9719 0.6182 0.116 Uiso 1 1 calc R . .
H6C H 0.1131 0.8922 0.6066 0.116 Uiso 1 1 calc R . .
C7 C 0.09973(17) 0.9134(2) 0.41803(14) 0.0576(8) Uani 1 1 d . . .
C8 C 0.02222(17) 0.8821(3) 0.38371(16) 0.0613(8) Uani 1 1 d . A .
C9 C -0.0317(2) 0.9425(3) 0.32707(18) 0.0803(10) Uani 1 1 d . . .
H9 H -0.0836 0.9229 0.3027 0.096 Uiso 1 1 calc R A .
C10 C -0.0117(2) 1.0306(3) 0.3054(2) 0.0937(13) Uani 1 1 d . A .
H10 H -0.0499 1.0705 0.2683 0.112 Uiso 1 1 calc R . .
C11 C 0.0656(2) 1.0596(3) 0.3389(2) 0.0903(12) Uani 1 1 d . . .
H11 H 0.0795 1.1182 0.3231 0.108 Uiso 1 1 calc R A .
C12 C 0.12324(19) 1.0013(3) 0.39647(17) 0.0733(9) Uani 1 1 d . A .
C13 C -0.00408(19) 0.7873(3) 0.4049(2) 0.0764(10) Uani 1 1 d . . .
H13 H 0.0419 0.7545 0.4452 0.092 Uiso 1 1 calc R A .
C14 C -0.0617(2) 0.8060(3) 0.4385(3) 0.1028(13) Uani 1 1 d . A .
H14A H -0.0393 0.8520 0.4811 0.154 Uiso 1 1 calc R . .
H14B H -0.0725 0.7449 0.4570 0.154 Uiso 1 1 calc R . .
H14C H -0.1092 0.8328 0.3986 0.154 Uiso 1 1 calc R . .
C15 C -0.0411(3) 0.7166(4) 0.3334(3) 0.1180(16) Uani 1 1 d . A .
H15A H -0.0037 0.7026 0.3144 0.177 Uiso 1 1 calc R . .
H15B H -0.0861 0.7474 0.2928 0.177 Uiso 1 1 calc R . .
H15C H -0.0562 0.6561 0.3489 0.177 Uiso 1 1 calc R . .
C16 C 0.2068(2) 1.0383(3) 0.4333(2) 0.0900(12) Uani 1 1 d . . .
H16 H 0.2404 0.9841 0.4642 0.108 Uiso 1 1 calc R A .
C17 C 0.2170(3) 1.1242(4) 0.4891(3) 0.1247(16) Uani 1 1 d . A .
H17A H 0.2002 1.1040 0.5270 0.187 Uiso 1 1 calc R . .
H17B H 0.1863 1.1794 0.4600 0.187 Uiso 1 1 calc R . .
H17C H 0.2709 1.1430 0.5152 0.187 Uiso 1 1 calc R . .
C18 C 0.2327(3) 1.0678(4) 0.3715(3) 0.1253(17) Uani 1 1 d . A .
H18A H 0.2271 1.0122 0.3382 0.188 Uiso 1 1 calc R . .
H18B H 0.2863 1.0882 0.3968 0.188 Uiso 1 1 calc R . .
H18C H 0.2009 1.1213 0.3407 0.188 Uiso 1 1 calc R . .
C19 C 0.37052(15) 0.6565(2) 0.56757(14) 0.0533(7) Uani 1 1 d . A .
C20 C 0.44621(17) 0.6062(3) 0.61067(17) 0.0783(11) Uani 1 1 d . . .
H20A H 0.4407 0.5532 0.6410 0.118 Uiso 1 1 calc R A .
H20B H 0.4841 0.6526 0.6447 0.118 Uiso 1 1 calc R . .
H20C H 0.4630 0.5801 0.5743 0.118 Uiso 1 1 calc R . .
C21 C 0.37424(15) 0.6515(2) 0.44641(14) 0.0543(8) Uani 1 1 d . . .
C22 C 0.42457(17) 0.7240(3) 0.44432(16) 0.0608(8) Uani 1 1 d . A .
C23 C 0.46159(19) 0.7061(3) 0.39780(18) 0.0706(9) Uani 1 1 d . . .
H23 H 0.4965 0.7524 0.3961 0.085 Uiso 1 1 calc R A .
C24 C 0.4471(2) 0.6206(3) 0.35403(17) 0.0764(10) Uani 1 1 d . A .
H24 H 0.4719 0.6099 0.3229 0.092 Uiso 1 1 calc R . .
C25 C 0.3963(2) 0.5516(3) 0.35654(16) 0.0713(10) Uani 1 1 d . . .
H25 H 0.3870 0.4946 0.3266 0.086 Uiso 1 1 calc R A .
C26 C 0.35829(17) 0.5642(3) 0.40248(15) 0.0603(8) Uani 1 1 d . A .
C27 C 0.4397(2) 0.8197(3) 0.48944(18) 0.0726(9) Uani 1 1 d . . .
H27 H 0.4062 0.8203 0.5156 0.087 Uiso 1 1 calc R A .
C28 C 0.4181(2) 0.9091(3) 0.4356(2) 0.1000(13) Uani 1 1 d . A .
H28A H 0.3673 0.8994 0.3927 0.150 Uiso 1 1 calc R . .
H28B H 0.4556 0.9172 0.4161 0.150 Uiso 1 1 calc R . .
H28C H 0.4175 0.9672 0.4641 0.150 Uiso 1 1 calc R . .
C29 C 0.5227(3) 0.8288(3) 0.5517(2) 0.1164(15) Uani 1 1 d . A .
H29A H 0.5291 0.8899 0.5793 0.175 Uiso 1 1 calc R . .
H29B H 0.5571 0.8277 0.5279 0.175 Uiso 1 1 calc R . .
H29C H 0.5348 0.7745 0.5875 0.175 Uiso 1 1 calc R . .
C30 C 0.30372(19) 0.4869(3) 0.40527(18) 0.0718(9) Uani 1 1 d . . .
H30 H 0.2816 0.5111 0.4391 0.086 Uiso 1 1 calc R A .
C31 C 0.2366(2) 0.4662(4) 0.3247(2) 0.1220(17) Uani 1 1 d . A .
H31A H 0.2067 0.5253 0.3046 0.183 Uiso 1 1 calc R . .
H31B H 0.2039 0.4154 0.3288 0.183 Uiso 1 1 calc R . .
H31C H 0.2572 0.4448 0.2901 0.183 Uiso 1 1 calc R . .
C32 C 0.3463(3) 0.3904(3) 0.4394(3) 0.1230(16) Uani 1 1 d . A .
H32A H 0.3907 0.4033 0.4885 0.185 Uiso 1 1 calc R . .
H32B H 0.3631 0.3614 0.4040 0.185 Uiso 1 1 calc R . .
H32C H 0.3118 0.3456 0.4472 0.185 Uiso 1 1 calc R . .
B1 B 0.3999(4) -0.0011(5) 0.6525(3) 0.1092(18) Uani 1 1 d D . .
F1 F 0.4551(4) 0.0328(6) 0.71564(19) 0.201(3) Uani 0.816(8) 1 d PD B 1
F2 F 0.3293(3) 0.0096(4) 0.6557(3) 0.170(2) Uani 0.816(8) 1 d PD B 1
F3 F 0.3986(3) 0.0415(4) 0.5891(2) 0.155(2) Uani 0.816(8) 1 d PD B 1
F4 F 0.4080(5) -0.1006(4) 0.6513(4) 0.195(3) Uani 0.816(8) 1 d PD B 1
F1X F 0.4671(13) -0.048(2) 0.7016(13) 0.160(9) Uiso 0.184(8) 1 d PD B 2
F2X F 0.4337(15) 0.0800(16) 0.6327(16) 0.185(11) Uiso 0.184(8) 1 d PD B 2
F3X F 0.3584(10) -0.0481(16) 0.5947(10) 0.132(7) Uiso 0.184(8) 1 d PD B 2
F4X F 0.3761(14) 0.0485(14) 0.6956(11) 0.128(7) Uiso 0.184(8) 1 d PD B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl2X 2.009(14) . ?
Fe1 C1 2.033(2) . ?
Fe1 N3 2.132(2) . ?
Fe1 N4 2.152(2) . ?
Fe1 Cl1X 2.162(13) . ?
Fe1 Cl2 2.1798(16) . ?
Fe1 Cl1 2.1980(14) . ?
N1 C1 1.325(3) . ?
N1 C19 1.401(3) . ?
N1 C2 1.496(3) . ?
N2 C1 1.317(3) . ?
N2 C5 1.402(3) . ?
N2 C4 1.486(3) . ?
N3 C19 1.286(3) . ?
N3 C21 1.453(3) . ?
N4 C5 1.301(3) . ?
N4 C7 1.443(3) . ?
C2 C3 1.508(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.503(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.468(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.396(4) . ?
C7 C12 1.400(5) . ?
C8 C9 1.381(4) . ?
C8 C13 1.501(5) . ?
C9 C10 1.374(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(4) . ?
C11 H11 0.9300 . ?
C12 C16 1.519(5) . ?
C13 C14 1.536(5) . ?
C13 C15 1.556(5) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.532(6) . ?
C16 C18 1.536(5) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.476(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.392(4) . ?
C21 C26 1.402(4) . ?
C22 C23 1.393(4) . ?
C22 C27 1.512(5) . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9300 . ?
C26 C30 1.501(5) . ?
C27 C29 1.506(5) . ?
C27 C28 1.522(5) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.524(5) . ?
C30 C31 1.527(4) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
B1 F3X 1.214(16) . ?
B1 F1 1.282(6) . ?
B1 F4X 1.299(17) . ?
B1 F3 1.339(6) . ?
B1 F4 1.357(7) . ?
B1 F1X 1.361(18) . ?
B1 F2 1.396(6) . ?
B1 F2X 1.41(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2X Fe1 C1 169.2(5) . . ?
Cl2X Fe1 N3 104.0(4) . . ?
C1 Fe1 N3 73.91(10) . . ?
Cl2X Fe1 N4 103.8(4) . . ?
C1 Fe1 N4 73.97(10) . . ?
N3 Fe1 N4 142.44(8) . . ?
Cl2X Fe1 Cl1X 108.3(4) . . ?
C1 Fe1 Cl1X 82.5(4) . . ?
N3 Fe1 Cl1X 96.8(3) . . ?
N4 Fe1 Cl1X 97.8(3) . . ?
Cl2X Fe1 Cl2 19.3(4) . . ?
C1 Fe1 Cl2 149.86(15) . . ?
N3 Fe1 Cl2 99.56(7) . . ?
N4 Fe1 Cl2 98.46(8) . . ?
Cl1X Fe1 Cl2 127.6(3) . . ?
Cl2X Fe1 Cl1 91.9(4) . . ?
C1 Fe1 Cl1 98.91(14) . . ?
N3 Fe1 Cl1 101.43(8) . . ?
N4 Fe1 Cl1 102.29(8) . . ?
Cl1X Fe1 Cl1 16.4(3) . . ?
Cl2 Fe1 Cl1 111.22(7) . . ?
C1 N1 C19 114.4(2) . . ?
C1 N1 C2 121.7(2) . . ?
C19 N1 C2 123.3(2) . . ?
C1 N2 C5 114.6(2) . . ?
C1 N2 C4 122.3(2) . . ?
C5 N2 C4 122.8(2) . . ?
C19 N3 C21 119.0(2) . . ?
C19 N3 Fe1 116.04(18) . . ?
C21 N3 Fe1 124.66(15) . . ?
C5 N4 C7 120.1(2) . . ?
C5 N4 Fe1 115.01(18) . . ?
C7 N4 Fe1 124.86(16) . . ?
N2 C1 N1 122.9(2) . . ?
N2 C1 Fe1 118.75(18) . . ?
N1 C1 Fe1 117.95(19) . . ?
N1 C2 C3 107.4(2) . . ?
N1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C2 112.6(3) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 C3 108.1(2) . . ?
N2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N4 C5 N2 115.8(2) . . ?
N4 C5 C6 125.9(3) . . ?
N2 C5 C6 118.3(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 122.5(3) . . ?
C8 C7 N4 119.3(3) . . ?
C12 C7 N4 118.2(3) . . ?
C9 C8 C7 117.0(3) . . ?
C9 C8 C13 119.6(3) . . ?
C7 C8 C13 123.4(3) . . ?
C10 C9 C8 122.6(3) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 117.8(3) . . ?
C7 C12 C16 123.9(3) . . ?
C11 C12 C16 118.3(3) . . ?
C8 C13 C14 111.7(3) . . ?
C8 C13 C15 111.2(3) . . ?
C14 C13 C15 110.1(3) . . ?
C8 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.5(3) . . ?
C12 C16 C18 111.8(3) . . ?
C17 C16 C18 111.1(4) . . ?
C12 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 N1 115.4(2) . . ?
N3 C19 C20 126.6(3) . . ?
N1 C19 C20 118.0(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 122.8(3) . . ?
C22 C21 N3 117.5(3) . . ?
C26 C21 N3 119.6(3) . . ?
C21 C22 C23 117.5(3) . . ?
C21 C22 C27 122.9(3) . . ?
C23 C22 C27 119.6(3) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C21 116.8(3) . . ?
C25 C26 C30 121.0(3) . . ?
C21 C26 C30 122.1(3) . . ?
C29 C27 C22 112.6(3) . . ?
C29 C27 C28 109.9(3) . . ?
C22 C27 C28 111.7(3) . . ?
C29 C27 H27 107.5 . . ?
C22 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 111.4(3) . . ?
C26 C30 C31 112.1(3) . . ?
C32 C30 C31 108.8(3) . . ?
C26 C30 H30 108.2 . . ?
C32 C30 H30 108.2 . . ?
C31 C30 H30 108.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F3X B1 F1 166.9(11) . . ?
F3X B1 F4X 125.3(14) . . ?
F1 B1 F4X 65.9(10) . . ?
F3X B1 F3 70.0(10) . . ?
F1 B1 F3 111.9(6) . . ?
F4X B1 F3 119.4(10) . . ?
F3X B1 F4 59.8(10) . . ?
F1 B1 F4 108.7(6) . . ?
F4X B1 F4 126.9(10) . . ?
F3 B1 F4 111.5(5) . . ?
F3X B1 F1X 114.6(16) . . ?
F1 B1 F1X 52.5(11) . . ?
F4X B1 F1X 107.3(12) . . ?
F3 B1 F1X 116.7(10) . . ?
F4 B1 F1X 58.2(13) . . ?
F3X B1 F2 81.0(9) . . ?
F1 B1 F2 109.1(5) . . ?
F4X B1 F2 44.5(10) . . ?
F3 B1 F2 112.2(5) . . ?
F4 B1 F2 103.0(5) . . ?
F1X B1 F2 131.1(10) . . ?
F3X B1 F2X 110.6(13) . . ?
F1 B1 F2X 72.0(11) . . ?
F4X B1 F2X 96.2(14) . . ?
F3 B1 F2X 40.6(10) . . ?
F4 B1 F2X 134.1(11) . . ?
F1X B1 F2X 97.9(13) . . ?
F2 B1 F2X 120.4(11) . . ?

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
Cl2X Fe1 N3 C19 178.9(5) . . . . ?
C1 Fe1 N3 C19 9.9(2) . . . . ?
N4 Fe1 N3 C19 42.0(3) . . . . ?
Cl1X Fe1 N3 C19 -70.3(5) . . . . ?
Cl2 Fe1 N3 C19 159.7(2) . . . . ?
Cl1 Fe1 N3 C19 -86.2(2) . . . . ?
Cl2X Fe1 N3 C21 5.5(6) . . . . ?
C1 Fe1 N3 C21 -163.5(3) . . . . ?
N4 Fe1 N3 C21 -131.3(2) . . . . ?
Cl1X Fe1 N3 C21 116.3(5) . . . . ?
Cl2 Fe1 N3 C21 -13.7(3) . . . . ?
Cl1 Fe1 N3 C21 100.4(2) . . . . ?
Cl2X Fe1 N4 C5 -177.8(5) . . . . ?
C1 Fe1 N4 C5 -8.7(2) . . . . ?
N3 Fe1 N4 C5 -40.9(3) . . . . ?
Cl1X Fe1 N4 C5 71.1(4) . . . . ?
Cl2 Fe1 N4 C5 -158.9(2) . . . . ?
Cl1 Fe1 N4 C5 87.1(2) . . . . ?
Cl2X Fe1 N4 C7 5.3(6) . . . . ?
C1 Fe1 N4 C7 174.3(2) . . . . ?
N3 Fe1 N4 C7 142.1(2) . . . . ?
Cl1X Fe1 N4 C7 -105.8(4) . . . . ?
Cl2 Fe1 N4 C7 24.2(3) . . . . ?
Cl1 Fe1 N4 C7 -89.8(2) . . . . ?
C5 N2 C1 N1 172.5(3) . . . . ?
C4 N2 C1 N1 -1.9(4) . . . . ?
C5 N2 C1 Fe1 -14.4(3) . . . . ?
C4 N2 C1 Fe1 171.2(2) . . . . ?
C19 N1 C1 N2 -170.9(3) . . . . ?
C2 N1 C1 N2 0.3(4) . . . . ?
C19 N1 C1 Fe1 15.9(3) . . . . ?
C2 N1 C1 Fe1 -172.8(2) . . . . ?
Cl2X Fe1 C1 N2 92(2) . . . . ?
N3 Fe1 C1 N2 172.8(3) . . . . ?
N4 Fe1 C1 N2 12.5(2) . . . . ?
Cl1X Fe1 C1 N2 -87.9(4) . . . . ?
Cl2 Fe1 C1 N2 91.5(3) . . . . ?
Cl1 Fe1 C1 N2 -87.8(2) . . . . ?
Cl2X Fe1 C1 N1 -94(2) . . . . ?
N3 Fe1 C1 N1 -13.8(2) . . . . ?
N4 Fe1 C1 N1 -174.1(2) . . . . ?
Cl1X Fe1 C1 N1 85.5(4) . . . . ?
Cl2 Fe1 C1 N1 -95.0(3) . . . . ?
Cl1 Fe1 C1 N1 85.6(2) . . . . ?
C1 N1 C2 C3 27.3(4) . . . . ?
C19 N1 C2 C3 -162.3(3) . . . . ?
N1 C2 C3 C4 -53.9(4) . . . . ?
C1 N2 C4 C3 -24.6(4) . . . . ?
C5 N2 C4 C3 161.5(3) . . . . ?
C2 C3 C4 N2 52.8(3) . . . . ?
C7 N4 C5 N2 -178.5(3) . . . . ?
Fe1 N4 C5 N2 4.3(3) . . . . ?
C7 N4 C5 C6 0.0(5) . . . . ?
Fe1 N4 C5 C6 -177.2(3) . . . . ?
C1 N2 C5 N4 6.0(4) . . . . ?
C4 N2 C5 N4 -179.6(3) . . . . ?
C1 N2 C5 C6 -172.6(3) . . . . ?
C4 N2 C5 C6 1.8(4) . . . . ?
C5 N4 C7 C8 -87.9(3) . . . . ?
Fe1 N4 C7 C8 88.9(3) . . . . ?
C5 N4 C7 C12 94.4(3) . . . . ?
Fe1 N4 C7 C12 -88.7(3) . . . . ?
C12 C7 C8 C9 -0.6(5) . . . . ?
N4 C7 C8 C9 -178.2(3) . . . . ?
C12 C7 C8 C13 178.9(3) . . . . ?
N4 C7 C8 C13 1.3(4) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C13 C8 C9 C10 179.5(3) . . . . ?
C8 C9 C10 C11 2.3(6) . . . . ?
C9 C10 C11 C12 -2.0(6) . . . . ?
C8 C7 C12 C11 0.9(5) . . . . ?
N4 C7 C12 C11 178.5(3) . . . . ?
C8 C7 C12 C16 179.1(3) . . . . ?
N4 C7 C12 C16 -3.3(5) . . . . ?
C10 C11 C12 C7 0.4(5) . . . . ?
C10 C11 C12 C16 -177.9(4) . . . . ?
C9 C8 C13 C14 -62.2(4) . . . . ?
C7 C8 C13 C14 118.3(3) . . . . ?
C9 C8 C13 C15 61.2(4) . . . . ?
C7 C8 C13 C15 -118.2(3) . . . . ?
C7 C12 C16 C17 -104.8(4) . . . . ?
C11 C12 C16 C17 73.3(4) . . . . ?
C7 C12 C16 C18 130.9(4) . . . . ?
C11 C12 C16 C18 -51.0(5) . . . . ?
C21 N3 C19 N1 168.9(3) . . . . ?
Fe1 N3 C19 N1 -4.9(3) . . . . ?
C21 N3 C19 C20 -10.6(5) . . . . ?
Fe1 N3 C19 C20 175.7(3) . . . . ?
C1 N1 C19 N3 -6.7(4) . . . . ?
C2 N1 C19 N3 -177.8(3) . . . . ?
C1 N1 C19 C20 172.8(3) . . . . ?
C2 N1 C19 C20 1.7(4) . . . . ?
C19 N3 C21 C22 -81.0(3) . . . . ?
Fe1 N3 C21 C22 92.2(3) . . . . ?
C19 N3 C21 C26 102.1(3) . . . . ?
Fe1 N3 C21 C26 -84.7(3) . . . . ?
C26 C21 C22 C23 -1.8(4) . . . . ?
N3 C21 C22 C23 -178.6(2) . . . . ?
C26 C21 C22 C27 177.8(3) . . . . ?
N3 C21 C22 C27 1.0(4) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C27 C22 C23 C24 -178.0(3) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C24 C25 C26 C30 -179.1(3) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
N3 C21 C26 C25 177.7(2) . . . . ?
C22 C21 C26 C30 -179.9(3) . . . . ?
N3 C21 C26 C30 -3.2(4) . . . . ?
C21 C22 C27 C29 115.0(3) . . . . ?
C23 C22 C27 C29 -65.4(4) . . . . ?
C21 C22 C27 C28 -120.8(3) . . . . ?
C23 C22 C27 C28 58.8(4) . . . . ?
C25 C26 C30 C32 63.5(4) . . . . ?
C21 C26 C30 C32 -115.6(3) . . . . ?
C25 C26 C30 C31 -58.6(4) . . . . ?
C21 C26 C30 C31 122.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        66.38
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.038


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 641 169 ' '
2 0.000 0.500 0.500 641 169 ' '
_platon_squeeze_details          
;
Solvent molecules THF and dichloromethane can be located in the elctron density map
but they are disordered and could not be refine well.
;



